diff --git a/namd/cudaglobalmaster/.gitignore b/namd/cudaglobalmaster/.gitignore
new file mode 100644
index 000000000..1057f72e4
--- /dev/null
+++ b/namd/cudaglobalmaster/.gitignore
@@ -0,0 +1,3 @@
+/build/*
+/example/output/*
+.clangd
diff --git a/namd/cudaglobalmaster/CMakeLists.txt b/namd/cudaglobalmaster/CMakeLists.txt
new file mode 100644
index 000000000..ed5e50522
--- /dev/null
+++ b/namd/cudaglobalmaster/CMakeLists.txt
@@ -0,0 +1,100 @@
+cmake_minimum_required(VERSION 3.16 FATAL_ERROR)
+include(CheckIncludeFile)
+project(cudaglobalmastercolvars LANGUAGES CXX)
+
+option(NAMD_TCL "If your NAMD is built with TCL, use ON" ON)
+option(NAMD_NVTX_ENABLED "If your NAMD is built with -DNAMD_NVTX_ENABLED, use ON" OFF)
+set(NAMD_DIR "${CMAKE_CURRENT_SOURCE_DIR}/.." CACHE STRING "NAMD source code directory")
+set(NAMD_HEADER_DIR "${NAMD_DIR}/src" CACHE STRING "NAMD header directory")
+set(CHARM_HEADER_DIR "${NAMD_DIR}/charm/include" CACHE STRING "Charm++ header directory")
+set(MOLFILE_PLUGIN_HEADER_DIR "${NAMD_DIR}/plugins/include" CACHE STRING "Molfile plugin header directory")
+set(COLVARS_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/../../src" CACHE STRING "Colvars source code directory")
+set(NAMD_TCL_INCLUDE_DIR "${NAMD_DIR}/tcl8.6.13-linux-x86_64-threaded/include" CACHE STRING "TCL header directory")
+set(NAMD_LEPTON_DIR "${NAMD_DIR}/lepton" CACHE STRING "Lepton library directory")
+set(NAMD_LEPTON_INCLUDE_DIR "${NAMD_LEPTON_DIR}/include" CACHE STRING "Lepton header directory")
+set(NAMD_LEPTON_SOURCE_DIR "${NAMD_LEPTON_DIR}/src" CACHE STRING "Lepton source directory")
+
+if(NOT DEFINED CMAKE_CUDA_ARCHITECTURES)
+  set(CMAKE_CUDA_ARCHITECTURES native)
+endif()
+
+message(STATUS "NAMD_HEADER_DIR is ${NAMD_HEADER_DIR}")
+message(STATUS "CHARM_HEADER_DIR is ${CHARM_HEADER_DIR}")
+message(STATUS "MOLFILE_PLUGIN_HEADER_DIR is ${MOLFILE_PLUGIN_HEADER_DIR}")
+message(STATUS "COLVARS_SOURCE_DIR is ${COLVARS_SOURCE_DIR}")
+message(STATUS "NAMD_TCL_INCLUDE_DIR is ${NAMD_TCL_INCLUDE_DIR}")
+message(STATUS "NAMD_LEPTON_INCLUDE_DIR is ${NAMD_LEPTON_INCLUDE_DIR}")
+message(STATUS "NAMD_LEPTON_SOURCE_DIR is ${NAMD_LEPTON_SOURCE_DIR}")
+
+if(NOT EXISTS ${NAMD_HEADER_DIR})
+  message(FATAL_ERROR "The NAMD header directory ${NAMD_HEADER_DIR} does not exist!")
+endif()
+
+if(NOT EXISTS ${MOLFILE_PLUGIN_HEADER_DIR})
+  message(FATAL_ERROR "The molfile plugin header directory ${MOLFILE_PLUGIN_HEADER_DIR} does not exist!")
+endif()
+
+if(NOT EXISTS ${COLVARS_SOURCE_DIR})
+  message(FATAL_ERROR "The Colvars source directory ${COLVARS_SOURCE_DIR} does not exist!")
+endif()
+
+if(NOT EXISTS ${NAMD_LEPTON_INCLUDE_DIR})
+  message(FATAL_ERROR "The Lepton include directory ${NAMD_LEPTON_INCLUDE_DIR} does not exist!")
+endif()
+
+if(NOT EXISTS ${NAMD_LEPTON_SOURCE_DIR})
+  message(FATAL_ERROR "The Lepton source directory ${NAMD_LEPTON_SOURCE_DIR} does not exist!")
+endif()
+
+file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
+file(GLOB LEPTON_SOURCES ${NAMD_LEPTON_SOURCE_DIR}/[^.]*.cpp)
+
+find_package(CUDAToolkit)
+include(CheckLanguage)
+check_language(CUDA)
+enable_language(CUDA)
+
+if(NOT DEFINED CMAKE_CUDA_STANDARD)
+  set(CMAKE_CUDA_STANDARD 17)
+  set(CMAKE_CUDA_STANDARD_REQUIRED ON)
+endif()
+
+if(NAMD_TCL)
+  message(STATUS "add -DNAMD_TCL to compiler flags")
+  add_definitions(-DCOLVARS_TCL)
+  if(NOT EXISTS ${NAMD_TCL_INCLUDE_DIR})
+    message(WARNING "-DNAMD_TCL is enabled but TCL headers are not found in ${NAMD_TCL_INCLUDE_DIR}")
+    message(WARNING "Trying to find TCL from the system")
+    find_package(TCL)
+    if(${TCL_FOUND})
+      set(NAMD_TCL_INCLUDE_DIR CACHE STRING "${TCL_INCLUDE_PATH}")
+    endif()
+  endif()
+  message(STATUS "TCL headers are found in ${NAMD_TCL_INCLUDE_DIR}")
+endif()
+
+if(NAMD_NVTX_ENABLED)
+  message(STATUS "add -DNAMD_NVTX_ENABLED and -DCUDAGLOBALMASTERCOLVARS_CUDA_PROFILING to compiler flags")
+  add_definitions(-DNAMD_NVTX_ENABLED -DCUDAGLOBALMASTERCOLVARS_CUDA_PROFILING)
+endif()
+
+add_definitions(-DNAMD_CUDA -DNODEGROUP_FORCE_REGISTER -DCOLVARS_CUDA -DLEPTON)
+add_library(
+  cudaglobalmastercolvars SHARED
+  colvarproxy_cudaglobalmaster.h
+  colvarproxy_cudaglobalmaster.C
+  colvarproxy_cudaglobalmaster_kernel.h
+  colvarproxy_cudaglobalmaster_kernel.cu
+  ${LEPTON_SOURCES}
+  ${COLVARS_SOURCES})
+target_include_directories(cudaglobalmastercolvars
+  PUBLIC "${COLVARS_SOURCE_DIR}"
+  PUBLIC "${NAMD_HEADER_DIR}"
+  PUBLIC "${CHARM_HEADER_DIR}"
+  PUBLIC "${MOLFILE_PLUGIN_HEADER_DIR}"
+  PUBLIC "${NAMD_TCL_INCLUDE_DIR}"
+  PUBLIC "${NAMD_LEPTON_INCLUDE_DIR}")
+target_link_libraries(cudaglobalmastercolvars CUDA::cudart CUDA::nvToolsExt)
+target_compile_options(cudaglobalmastercolvars PRIVATE -Wno-register)
+set_property(TARGET cudaglobalmastercolvars PROPERTY LANGUAGE CUDA)
+# set_property(TARGET cudaglobalmastercolvars PROPERTY CUDA_ARCHITECTURES OFF)
diff --git a/namd/cudaglobalmaster/README.md b/namd/cudaglobalmaster/README.md
new file mode 100644
index 000000000..0d2d49aeb
--- /dev/null
+++ b/namd/cudaglobalmaster/README.md
@@ -0,0 +1,39 @@
+# NAMD CudaGlobalMaster Interface with Colvars
+
+This is an experimental Colvars plugin that can be loaded using the NAMD's new CudaGlobalMaster interface. In the GPU-resident mode, although this plugin requires to copy the data from GPU to CPU due to Colvars' CPU-only code, it still runs Colvars significantly faster than the NAMD's bundled Colvars using the traditional GlobalMaster interface, mainly because it avoids the multiple memory copies in the traditional GlobalMaster code path and only copies the atoms that requested by Colvars.
+
+## Compilation
+
+This plugin depends on the source code of [NAMD](https://gitlab.com/tcbgUIUC/namd) (the [`opt_cudagm` branch](https://gitlab.com/tcbgUIUC/namd/-/tree/opt_cudagm?ref_type=heads)), [the CUDA compiler](https://developer.nvidia.com/cuda-downloads) and libraries and optionally the [TCL library](https://www.tcl-lang.org) (if your NAMD is built with TCL support). To compile this plugin you also need [cmake version 3.23 or above](https://cmake.org/download/).
+
+Commands to compile the plugin under this directory:
+```sh
+mkdir build
+cd build
+cmake -DNAMD_DIR=<your_namd_git_directory>/ -DCMAKE_BUILD_TYPE=Release ../
+make -j4
+```
+After the compilation, you will get a shared library named `libcudaglobalmastercolvars.so`.
+
+### Notes for developers
+
+If you built your NAMD with `-DNAMD_NVTX_ENABLED`, then you also need to switch that on in the CMake command by `-DNAMD_NVTX_ENABLED=on`. If you want to build the plugin on one computer but later want to run NAMD with it on another system, it is better to add `-DCMAKE_CUDA_ARCHITECTURES=all-major` to the CMake command.
+
+## Example usage
+
+This plugin is incompatible with the traditional way of using Colvars in NAMD, so you cannot use `colvars on` in your NAMD configuration and `numSteps` with it. Instead, please use the following TCL command in your NAMD configuration file before `run`:
+```tcl
+gpuGlobal on
+gpuGlobalCreateClient <the_absolute_path_to_this_dir>/build/libcudaglobalmastercolvars.so COLVARS <colvars_config_file>
+```
+
+The example NAMD input file can be found in `<the_absolute_path_to_this_dir>/example/alad.namd`, which dynamically loads the shared library built above and runs an OPES simulation along the two dihedral angles of the alanine dipeptide.
+
+## Limitations
+
+This plugin is still in its early stage, and has the following limitations:
+- Limited scripting support. You can call Colvars between `run`s by `gpuGlobalUpdateClient COLVARS cv <command>`. For example, you can reset Colvars by `gpuGlobalUpdateClient COLVARS cv reset`, and then load another configuration file by `gpuGlobalUpdateClient COLVARS cv configfile <new_config_file>`. However, you cannot use scripted Colvars force, and since this plugin uses an independent interpreter for the Colvars instance, so you cannot call NAMD's TCL procedures in the calculation of scripted CVs;
+- `volmap` is not available;
+- GaMD energy histograming/reweighting is not available (GaMD is not currently available in GPU-resident NAMD);
+- Minimization is not supported since `minimize` in the NAMD GPU-resident mode actually calls the GPU-offload code path;
+- SMP is not available.
diff --git a/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.C b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.C
new file mode 100644
index 000000000..931ca3253
--- /dev/null
+++ b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.C
@@ -0,0 +1,1087 @@
+#include "CudaGlobalMasterClient.h"
+#include "colvarproxy_cudaglobalmaster.h"
+#include "colvarproxy_cudaglobalmaster_kernel.h"
+#include "colvarproxy.h"
+#include "Molecule.h"
+#include "InfoStream.h"
+#include "fstream_namd.h"
+#include "CudaUtils.h"
+#include "PDB.h"
+#include "colvarparse.h"
+#include "colvaratoms.h"
+#include "ScriptTcl.h"
+#include "colvarscript.h"
+
+#ifdef CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+#include <nvtx3/nvToolsExt.h>
+#endif // CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+
+#if defined (__linux__) || defined (__APPLE__)
+extern "C" {
+  CudaGlobalMasterColvars* allocator() {
+    return new CudaGlobalMasterColvars();
+  }
+  void deleter(CudaGlobalMasterColvars* ptr) {
+    if (ptr != nullptr) {
+      delete ptr;
+    }
+  }
+}
+#endif
+
+#ifdef WIN32
+extern "C" {
+  __declspec (dllexport) CudaGlobalMasterColvars* allocator() {
+    return new CudaGlobalMasterColvars();
+  }
+  __declspec (dllexport) void deleter(CudaGlobalMasterColvars* ptr) {
+    if (ptr != nullptr) {
+      delete ptr;
+    }
+  }
+}
+#endif
+
+// Copied from colvarproxy_namd.C
+enum e_pdb_field {
+  e_pdb_none,
+  e_pdb_occ,
+  e_pdb_beta,
+  e_pdb_x,
+  e_pdb_y,
+  e_pdb_z,
+  e_pdb_ntot
+};
+
+// Copied from colvarproxy_namd.C
+e_pdb_field pdb_field_str2enum(std::string const &pdb_field_str)
+{
+  e_pdb_field pdb_field = e_pdb_none;
+
+  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
+      colvarparse::to_lower_cppstr("O")) {
+    pdb_field = e_pdb_occ;
+  }
+
+  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
+      colvarparse::to_lower_cppstr("B")) {
+    pdb_field = e_pdb_beta;
+  }
+
+  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
+      colvarparse::to_lower_cppstr("X")) {
+    pdb_field = e_pdb_x;
+  }
+
+  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
+      colvarparse::to_lower_cppstr("Y")) {
+    pdb_field = e_pdb_y;
+  }
+
+  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
+      colvarparse::to_lower_cppstr("Z")) {
+    pdb_field = e_pdb_z;
+  }
+
+  if (pdb_field == e_pdb_none) {
+    cvm::error("Error: unsupported PDB field, \""+
+               pdb_field_str+"\".\n", COLVARS_INPUT_ERROR);
+  }
+
+  return pdb_field;
+}
+
+class colvarproxy_impl: public colvarproxy {
+public:
+  colvarproxy_impl(const SimParameters* s, const Molecule* m, ScriptTcl* t);
+  virtual ~colvarproxy_impl();
+  void add_energy(cvm::real energy) override { mBiasEnergy += energy; }
+  void log(std::string const &message) override;
+  void error(std::string const &message) override;
+  int init_atom(int atom_number) override;
+  void clear_atom(int index) override;
+  int check_atom_id(int atom_number) override;
+  void request_total_force(bool yesno) override {total_force_requested = yesno;}
+  bool total_forces_enabled() const override { return total_force_requested; };
+  bool total_forces_same_step() const override { return false; };
+  int setup() override;
+  int set_unit_system(std::string const &units_in, bool check_only) override;
+  int check_replicas_enabled() override;
+  int replica_index() override;
+  int num_replicas() override;
+  void replica_comm_barrier() override;
+  int replica_comm_recv(char* msg_data, int buf_len, int src_rep) override;
+  int replica_comm_send(char* msg_data, int msg_len, int dest_rep) override;
+  std::ostream &output_stream(std::string const &output_name,
+                              std::string const description) override;
+  int flush_output_stream(std::string const &output_name) override;
+  int flush_output_streams() override;
+  int close_output_stream(std::string const &output_name) override;
+  int close_output_streams() override;
+  int backup_file(char const *filename) override;
+  void initialize_from_cudagm(
+    CudaGlobalMasterColvars* client,
+    const std::vector<std::string>& arguments,
+    const int deviceID, cudaStream_t stream);
+  const bool atomsChanged() const {return mAtomsChanged;}
+  int load_atoms_pdb(char const *filename,
+                     cvm::atom_group &atoms,
+                     std::string const &pdb_field,
+                     double const pdb_field_value) override;
+  int load_coords_pdb(char const *filename,
+                      std::vector<cvm::atom_pos> &pos,
+                      const std::vector<int> &indices,
+                      std::string const &pdb_field,
+                      double const pdb_field_value) override;
+  void calculate();
+  void onBuffersUpdated();
+  void update_atom_properties(int index);
+  // FIXME: This interface does not run Colvars on the same thread as ScriptTcl,
+  //        so it is buggy to use the same interpreter as NAMD.
+//   void init_tcl_pointers() override {
+// #ifdef NAMD_TCL
+//     // Store pointer to NAMD's Tcl interpreter
+//     iout << "mScriptTcl = " << mScriptTcl << "\n" << endi;
+//     if (mScriptTcl != nullptr) {
+//       set_tcl_interp(mScriptTcl->get_tcl_interp());
+//     } else {
+//       colvarproxy::init_tcl_pointers();
+//     }
+// #else
+//     colvarproxy::init_tcl_pointers(); // Create dedicated interpreter
+// #endif
+//   }
+  int run_force_callback() override;
+  int run_colvar_callback(
+    std::string const &name,
+    std::vector<const colvarvalue *> const &cvcs,
+    colvarvalue &value) override;
+  int run_colvar_gradient_callback(
+    std::string const &name,
+    std::vector<const colvarvalue *> const &cvcs,
+    std::vector<cvm::matrix2d<cvm::real> > &gradient) override;
+  int reset() override;
+  void reallocate() {
+    deallocateDeviceArrays();
+    allocateDeviceArrays();
+    deallocateDeviceTransposeArrays();
+    allocateDeviceTransposeArrays();
+  }
+  friend class CudaGlobalMasterColvars;
+private:
+  void allocateDeviceArrays();
+  void deallocateDeviceArrays();
+  void allocateDeviceTransposeArrays();
+  void deallocateDeviceTransposeArrays();
+  int update_target_temperature();
+  double* d_mPositions;
+  double* d_mAppliedForces;
+  double* d_mTotalForces;
+  double* d_mLattice;
+  float*  d_mMass;
+  float*  d_mCharges;
+  // For transpose
+  cvm::rvector* d_trans_mPositions;
+  cvm::rvector* d_trans_mAppliedForces;
+  cvm::rvector* d_trans_mTotalForces;
+  cvm::real*    d_trans_mMass;
+  cvm::real*    d_trans_mCharges;
+  double* h_mLattice;
+  double mBiasEnergy;
+  cudaStream_t mStream;
+  bool mAtomsChanged;
+  bool first_timestep;
+  cvm::step_number previous_NAMD_step;
+  std::vector<std::string> mConfigFiles;
+  const SimParameters* simParams;
+  const Molecule* molecule;
+  CudaGlobalMasterColvars* mClient;
+  ScriptTcl* mScriptTcl;
+  int m_device_id;
+#ifdef CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  nvtxEventAttributes_t mEventAttrib;
+#endif // CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+};
+
+colvarproxy_impl::colvarproxy_impl(
+  const SimParameters* s, const Molecule* m, ScriptTcl* t): colvarproxy(),
+  d_mPositions(nullptr), d_mAppliedForces(nullptr),
+  d_mTotalForces(nullptr), d_mLattice(nullptr),
+  d_mMass(nullptr), d_mCharges(nullptr),
+  d_trans_mPositions(nullptr),
+  d_trans_mAppliedForces(nullptr),
+  d_trans_mTotalForces(nullptr),
+  d_trans_mMass(nullptr),
+  d_trans_mCharges(nullptr),
+  h_mLattice(nullptr),
+  mBiasEnergy(0), mAtomsChanged(false),
+  first_timestep(true), previous_NAMD_step(0),
+  simParams(s), molecule(m), mScriptTcl(t) {
+  colvars = nullptr;
+#ifdef CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  mEventAttrib.version = NVTX_VERSION;
+  mEventAttrib.size = NVTX_EVENT_ATTRIB_STRUCT_SIZE;
+  mEventAttrib.colorType = NVTX_COLOR_ARGB;
+  mEventAttrib.color = 0xFF880000;
+  mEventAttrib.messageType = NVTX_MESSAGE_TYPE_ASCII;
+  mEventAttrib.message.ascii = "Colvars CPU";
+#endif // CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  boltzmann_ = 0.001987191;
+  angstrom_value_ = 1.;
+}
+
+colvarproxy_impl::~colvarproxy_impl() {
+  deallocateDeviceArrays();
+  deallocateDeviceTransposeArrays();
+}
+
+int colvarproxy_impl::reset() {
+  deallocateDeviceArrays();
+  deallocateDeviceTransposeArrays();
+  mAtomsChanged = true;
+  return colvarproxy::reset();
+}
+
+int colvarproxy_impl::setup() {
+  colvarproxy::parse_module_config();
+  int error_code = colvarproxy::setup();
+  if (colvars->size() == 0) {
+    // Module is empty, nothing to do
+    return COLVARS_OK;
+  }
+  if (simParams->wrapAll) {
+    log("Warning: enabling wrapAll can lead to inconsistent results "
+        "for Colvars calculations: please disable wrapAll, "
+        "as is the default option in NAMD.\n");
+  }
+  set_integration_timestep(simParams->dt);
+  log("updating target temperature (T = "+
+      cvm::to_str(target_temperature())+" K).\n");
+  error_code |= colvars->update_engine_parameters();
+  error_code |= colvars->setup_input();
+  error_code |= colvars->setup_output();
+  return error_code;
+}
+
+void colvarproxy_impl::initialize_from_cudagm(
+  CudaGlobalMasterColvars* client,
+  const std::vector<std::string>& arguments,
+  const int deviceID, cudaStream_t stream) {
+  mClient = client;
+  mStream = stream;
+  m_device_id = deviceID;
+  int savedDevice;
+  cudaCheck(cudaGetDevice(&savedDevice));
+  cudaCheck(cudaSetDevice(m_device_id));
+  allocate_device<double>(&d_mLattice, sizeof(double)*4*3);
+  allocate_host<double>(&h_mLattice, sizeof(double)*4*3);
+  cudaCheck(cudaSetDevice(savedDevice));
+  if (arguments.size() < 3) {
+    const std::string error = "Wrong number of arguments of CudaGlobalMasterColvars.";
+    NAMD_die(error.c_str());
+  }
+  mConfigFiles.clear();
+  mConfigFiles.insert(mConfigFiles.end(), arguments.begin()+2, arguments.end());
+  // const int64_t step = mClient->getStep();
+  // both fields are taken from data structures already available
+  updated_masses_ = updated_charges_ = true;
+  engine_name_ = "NAMD_CUDAGLOBALMASTER";
+  // if (colvars != nullptr) delete colvars;
+  if (colvars == nullptr) {
+    colvars = new colvarmodule(this);
+  }
+  cvm::log("Using " + engine_name_ + " interface, version "+
+           cvm::to_str(0)+".\n");
+  colvars->cite_feature("NAMD engine");
+  colvars->cite_feature("Colvars-NAMD interface");
+  for (auto it = mConfigFiles.begin(); it != mConfigFiles.end(); ++it) {
+    add_config("configfile", *it);
+  }
+  update_target_temperature();
+  setup();
+  if (simParams->firstTimestep != 0) {
+    colvars->set_initial_step(static_cast<cvm::step_number>(simParams->firstTimestep));
+  }
+  colvarproxy_io::set_output_prefix(std::string(simParams->outputFilename));
+  colvarproxy_io::set_restart_output_prefix(std::string(simParams->restartFilename));
+  colvarproxy_io::set_default_restart_frequency(simParams->restartFrequency);
+}
+
+// Copied from colvarproxy_namd.C
+int colvarproxy_impl::update_target_temperature()
+{
+  int error_code = COLVARS_OK;
+  if (simParams->rescaleFreq > 0) {
+    error_code |= set_target_temperature(simParams->rescaleTemp);
+  } else if (simParams->reassignFreq > 0) {
+    error_code |= set_target_temperature(simParams->reassignTemp);
+  } else if (simParams->langevinOn) {
+    error_code |= set_target_temperature(simParams->langevinTemp);
+  } else if (simParams->tCoupleOn) {
+    error_code |= set_target_temperature(simParams->tCoupleTemp);
+  } else if (simParams->loweAndersenOn) {
+    error_code |= set_target_temperature(simParams->loweAndersenTemp);
+  } else if (simParams->stochRescaleOn) {
+    error_code |= set_target_temperature(simParams->stochRescaleTemp);
+  } else {
+    error_code |= set_target_temperature(0.0);
+  }
+  return error_code;
+}
+
+int colvarproxy_impl::init_atom(int atom_number) {
+  int aid = atom_number - 1;
+  for (size_t i = 0; i < atoms_ids.size(); i++) {
+    if (atoms_ids[i] == aid) {
+      // this atom id was already recorded
+      atoms_refcount[i] += 1;
+      return i;
+    }
+  }
+  aid = check_atom_id(atom_number);
+  if (aid < 0) {
+    return COLVARS_INPUT_ERROR;
+  }
+  int const index = colvarproxy::add_atom_slot(aid);
+  update_atom_properties(index);
+  mAtomsChanged = true;
+  return index;
+}
+
+void colvarproxy_impl::update_atom_properties(int index)
+{
+  // update mass
+  double const mass = molecule->atommass(atoms_ids[index]);
+  // this->log("id = " + cvm::to_str(atoms_ids[index]) + "\n");
+  if (mass <= 0.001) {
+    this->log("Warning: near-zero mass for atom "+
+              cvm::to_str(atoms_ids[index]+1)+
+              "; expect unstable dynamics if you apply forces to it.\n");
+  }
+  atoms_masses[index] = mass;
+  // update charge
+  atoms_charges[index] = molecule->atomcharge(atoms_ids[index]);
+}
+
+void colvarproxy_impl::clear_atom(int index) {
+  colvarproxy::clear_atom(index);
+  mAtomsChanged = true;
+}
+
+// Copied from colvarproxy_namd.C
+int colvarproxy_impl::check_atom_id(int atom_number) {
+  int const aid = atom_number - 1;
+  if (cvm::debug())
+    log("Adding atom "+cvm::to_str(atom_number)+
+        " for collective variables calculation.\n");
+  if ((aid < 0) || (aid >= molecule->numAtoms)) {
+    cvm::error("Error: invalid atom number specified, "+
+               cvm::to_str(atom_number)+"\n", COLVARS_INPUT_ERROR);
+    return COLVARS_INPUT_ERROR;
+  }
+  return aid;
+}
+
+// Copied from colvarproxy_namd.C
+int colvarproxy_impl::set_unit_system(std::string const &units_in, bool /*check_only*/) {
+  cvm::log("units_in = " + units_in + "\n");
+  if (units_in != "real") {
+    cvm::error("Error: Specified unit system \"" + units_in + "\" is unsupported in NAMD. Supported units are \"real\" (A, kcal/mol).\n");
+    return COLVARS_ERROR;
+  }
+  return COLVARS_OK;
+}
+
+// Copied from colvarproxy_namd.C
+void colvarproxy_impl::log(std::string const &message) {
+  std::istringstream is(message);
+  std::string line;
+  while (std::getline(is, line))
+    iout << "colvars: " << line << "\n";
+  iout << endi;
+}
+
+// Copied from colvarproxy_namd.C
+void colvarproxy_impl::error(std::string const &message)
+{
+  log(message);
+  switch (cvm::get_error()) {
+  case COLVARS_FILE_ERROR:
+    errno = EIO; break;
+  case COLVARS_NOT_IMPLEMENTED:
+    errno = ENOSYS; break;
+  case COLVARS_MEMORY_ERROR:
+    errno = ENOMEM; break;
+  }
+  char const *msg = "Error in the collective variables module "
+    "(see above for details)";
+  if (errno) {
+    NAMD_err(msg);
+  } else {
+    NAMD_die(msg);
+  }
+}
+
+// Copied from colvarproxy_namd.C
+int colvarproxy_impl::load_coords_pdb(char const *pdb_filename,
+                                      std::vector<cvm::atom_pos> &pos,
+                                      const std::vector<int> &indices,
+                                      std::string const &pdb_field_str,
+                                      double const pdb_field_value)
+{
+  if (pdb_field_str.size() == 0 && indices.size() == 0) {
+    cvm::error("Bug alert: either PDB field should be defined or list of "
+               "atom IDs should be available when loading atom coordinates!\n", COLVARS_BUG_ERROR);
+  }
+
+  e_pdb_field pdb_field_index;
+  bool const use_pdb_field = (pdb_field_str.size() > 0);
+  if (use_pdb_field) {
+    pdb_field_index = pdb_field_str2enum(pdb_field_str);
+  }
+
+  // next index to be looked up in PDB file (if list is supplied)
+  std::vector<int>::const_iterator current_index = indices.begin();
+
+  PDB *pdb = new PDB(pdb_filename);
+  size_t const pdb_natoms = pdb->num_atoms();
+
+  if (pos.size() != pdb_natoms) {
+
+    bool const pos_allocated = (pos.size() > 0);
+
+    size_t ipos = 0, ipdb = 0;
+    for ( ; ipdb < pdb_natoms; ipdb++) {
+
+      if (use_pdb_field) {
+        // PDB field mode: skip atoms with wrong value in PDB field
+        double atom_pdb_field_value = 0.0;
+
+        switch (pdb_field_index) {
+        case e_pdb_occ:
+          atom_pdb_field_value = (pdb->atom(ipdb))->occupancy();
+          break;
+        case e_pdb_beta:
+          atom_pdb_field_value = (pdb->atom(ipdb))->temperaturefactor();
+          break;
+        case e_pdb_x:
+          atom_pdb_field_value = (pdb->atom(ipdb))->xcoor();
+          break;
+        case e_pdb_y:
+          atom_pdb_field_value = (pdb->atom(ipdb))->ycoor();
+          break;
+        case e_pdb_z:
+          atom_pdb_field_value = (pdb->atom(ipdb))->zcoor();
+          break;
+        default:
+          break;
+        }
+
+        if ( (pdb_field_value) &&
+             (atom_pdb_field_value != pdb_field_value) ) {
+          continue;
+        } else if (atom_pdb_field_value == 0.0) {
+          continue;
+        }
+
+      } else {
+        // Atom ID mode: use predefined atom IDs from the atom group
+        if (((int) ipdb) != *current_index) {
+          // Skip atoms not in the list
+          continue;
+        } else {
+          current_index++;
+        }
+      }
+
+      if (!pos_allocated) {
+        pos.push_back(cvm::atom_pos(0.0, 0.0, 0.0));
+      } else if (ipos >= pos.size()) {
+        cvm::error("Error: the PDB file \""+
+                   std::string(pdb_filename)+
+                   "\" contains coordinates for "
+                   "more atoms than needed.\n", COLVARS_BUG_ERROR);
+      }
+
+      pos[ipos] = cvm::atom_pos((pdb->atom(ipdb))->xcoor(),
+                                (pdb->atom(ipdb))->ycoor(),
+                                (pdb->atom(ipdb))->zcoor());
+      ipos++;
+      if (!use_pdb_field && current_index == indices.end())
+        break;
+    }
+
+    if (ipos < pos.size() || (!use_pdb_field && current_index != indices.end())) {
+      size_t n_requested = use_pdb_field ? pos.size() : indices.size();
+      cvm::error("Error: number of matching records in the PDB file \""+
+                 std::string(pdb_filename)+"\" ("+cvm::to_str(ipos)+
+                 ") does not match the number of requested coordinates ("+
+                 cvm::to_str(n_requested)+").\n", COLVARS_INPUT_ERROR);
+      return COLVARS_ERROR;
+    }
+  } else {
+
+    // when the PDB contains exactly the number of atoms of the array,
+    // ignore the fields and just read coordinates
+    for (size_t ia = 0; ia < pos.size(); ia++) {
+      pos[ia] = cvm::atom_pos((pdb->atom(ia))->xcoor(),
+                              (pdb->atom(ia))->ycoor(),
+                              (pdb->atom(ia))->zcoor());
+    }
+  }
+
+  delete pdb;
+  return COLVARS_OK;
+}
+
+// Copied from colvarproxy_namd.C
+int colvarproxy_impl::load_atoms_pdb(char const *pdb_filename,
+                                     cvm::atom_group &atoms,
+                                     std::string const &pdb_field_str,
+                                     double const pdb_field_value)
+{
+  if (pdb_field_str.size() == 0)
+    cvm::error("Error: must define which PDB field to use "
+               "in order to define atoms from a PDB file.\n", COLVARS_INPUT_ERROR);
+
+  PDB *pdb = new PDB(pdb_filename);
+  size_t const pdb_natoms = pdb->num_atoms();
+
+  e_pdb_field pdb_field_index = pdb_field_str2enum(pdb_field_str);
+
+  for (size_t ipdb = 0; ipdb < pdb_natoms; ipdb++) {
+
+    double atom_pdb_field_value = 0.0;
+
+    switch (pdb_field_index) {
+    case e_pdb_occ:
+      atom_pdb_field_value = (pdb->atom(ipdb))->occupancy();
+      break;
+    case e_pdb_beta:
+      atom_pdb_field_value = (pdb->atom(ipdb))->temperaturefactor();
+      break;
+    case e_pdb_x:
+      atom_pdb_field_value = (pdb->atom(ipdb))->xcoor();
+      break;
+    case e_pdb_y:
+      atom_pdb_field_value = (pdb->atom(ipdb))->ycoor();
+      break;
+    case e_pdb_z:
+      atom_pdb_field_value = (pdb->atom(ipdb))->zcoor();
+      break;
+    default:
+      break;
+    }
+
+    if ( (pdb_field_value) &&
+         (atom_pdb_field_value != pdb_field_value) ) {
+      continue;
+    } else if (atom_pdb_field_value == 0.0) {
+      continue;
+    }
+
+    if (atoms.is_enabled(colvardeps::f_ag_scalable)) {
+      atoms.add_atom_id(ipdb);
+    } else {
+      atoms.add_atom(cvm::atom(ipdb+1));
+    }
+  }
+
+  delete pdb;
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+}
+
+void colvarproxy_impl::allocateDeviceArrays() {
+  const int numAtoms = atoms_ids.size();
+  int savedDevice;
+  cudaCheck(cudaGetDevice(&savedDevice));
+  cudaCheck(cudaSetDevice(m_device_id));
+  allocate_device<double>(&d_mPositions, 3*numAtoms);
+  allocate_device<double>(&d_mAppliedForces, 3*numAtoms);
+  if (mClient->requestedTotalForcesAtomsChanged()) {
+    allocate_device<double>(&d_mTotalForces, 3*numAtoms);
+  }
+  allocate_device<float>(&d_mMass, numAtoms);
+  allocate_device<float>(&d_mCharges, numAtoms);
+  cudaCheck(cudaSetDevice(savedDevice));
+}
+
+void colvarproxy_impl::deallocateDeviceArrays() {
+  int savedDevice;
+  cudaCheck(cudaGetDevice(&savedDevice));
+  cudaCheck(cudaSetDevice(m_device_id));
+  deallocate_device<double>(&d_mPositions);
+  deallocate_device<double>(&d_mAppliedForces);
+  if (mClient->requestedTotalForcesAtomsChanged()) {
+    deallocate_device<double>(&d_mTotalForces);
+  }
+  deallocate_device<float>(&d_mMass);
+  deallocate_device<float>(&d_mCharges);
+  cudaCheck(cudaSetDevice(savedDevice));
+}
+
+void colvarproxy_impl::allocateDeviceTransposeArrays() {
+  const int numAtoms = atoms_ids.size();
+  allocate_device<cvm::rvector>(&d_trans_mPositions, numAtoms);
+  allocate_device<cvm::rvector>(&d_trans_mAppliedForces, numAtoms);
+  if (mClient->requestedTotalForcesAtomsChanged()) {
+    allocate_device<cvm::rvector>(&d_trans_mTotalForces, numAtoms);
+  }
+  allocate_device<cvm::real>(&d_trans_mMass, numAtoms);
+  allocate_device<cvm::real>(&d_trans_mCharges, numAtoms);
+}
+
+void colvarproxy_impl::deallocateDeviceTransposeArrays() {
+  deallocate_device<cvm::rvector>(&d_trans_mPositions);
+  deallocate_device<cvm::rvector>(&d_trans_mAppliedForces);
+  if (mClient->requestedTotalForcesAtomsChanged()) {
+    deallocate_device<cvm::rvector>(&d_trans_mTotalForces);
+  }
+  deallocate_device<cvm::real>(&d_trans_mMass);
+  deallocate_device<cvm::real>(&d_trans_mCharges);
+}
+
+
+int colvarproxy_impl::check_replicas_enabled() {
+  return mClient->replica_enabled();
+}
+
+int colvarproxy_impl::replica_index() {
+  return mClient->replica_index();
+}
+
+int colvarproxy_impl::num_replicas() {
+  return mClient->num_replicas();
+}
+
+void colvarproxy_impl::replica_comm_barrier() {
+  return mClient->replica_comm_barrier();
+}
+
+int colvarproxy_impl::replica_comm_recv(char* msg_data, int buf_len, int src_rep) {
+  return mClient->replica_comm_recv(msg_data, buf_len, src_rep);
+}
+
+int colvarproxy_impl::replica_comm_send(char* msg_data, int msg_len, int dest_rep) {
+  return mClient->replica_comm_send(msg_data, msg_len, dest_rep);
+}
+
+void colvarproxy_impl::onBuffersUpdated() {
+  // Clear the previous applied forces
+  auto &colvars_applied_force = *(modify_atom_applied_forces());
+  // TODO: Why do I need to clean the applied forces manually?
+  std::fill(colvars_applied_force.begin(),
+            colvars_applied_force.end(),
+            cvm::rvector(0, 0, 0));
+  // Clear the previous bias energy
+  mBiasEnergy = 0;
+  int savedDevice;
+  cudaCheck(cudaGetDevice(&savedDevice));
+  cudaCheck(cudaSetDevice(m_device_id));
+  // TODO: Colvars does not support GPU, so we have to copy the buffers manually
+  const size_t numAtoms = atoms_ids.size();
+  if (numAtoms > 0) {
+    transpose_to_host_rvector(d_mPositions, d_trans_mPositions, numAtoms, mStream);
+    if (mClient->requestUpdateAtomTotalForces()) {
+      transpose_to_host_rvector(d_mTotalForces, d_trans_mTotalForces, numAtoms, mStream);
+    }
+    if (mClient->requestUpdateMasses()) {
+      copy_float_to_host_double(d_mMass, d_trans_mMass, numAtoms, mStream);
+    }
+    if (mClient->requestUpdateCharges()) {
+      copy_float_to_host_double(d_mCharges, d_trans_mCharges, numAtoms, mStream);
+    }
+  }
+  // Check if CUDA kernels are successfully executed
+  cudaCheck(cudaPeekAtLastError());
+  // Ensure the above kernels are done before the NB forces
+  cudaCheck(cudaStreamSynchronize(mStream));
+  // Restore the GPU device
+  cudaCheck(cudaSetDevice(savedDevice));
+}
+
+void colvarproxy_impl::calculate() {
+  const int64_t step = mClient->getStep();
+  const size_t numAtoms = atoms_ids.size();
+  int savedDevice;
+  cudaCheck(cudaGetDevice(&savedDevice));
+  cudaCheck(cudaSetDevice(m_device_id));
+  // The following memcpy operations are supposed to be overlapped with the NB kernel
+  if (numAtoms > 0) {
+    // Transform the arrays for Colvars
+    auto &colvars_pos = *(modify_atom_positions());
+    copy_DtoH(d_trans_mPositions, colvars_pos.data(), numAtoms, mStream);
+    if (mClient->requestUpdateAtomTotalForces()) {
+      auto &colvars_total_force = *(modify_atom_total_forces());
+      copy_DtoH(d_trans_mTotalForces, colvars_total_force.data(), numAtoms, mStream);
+    }
+    if (mClient->requestUpdateMasses()) {
+      auto &colvars_mass = *(modify_atom_masses());
+      copy_DtoH(d_trans_mMass, colvars_mass.data(), numAtoms, mStream);
+    }
+    if (mClient->requestUpdateCharges()) {
+      auto &colvars_charge  = *(modify_atom_charges());
+      copy_DtoH(d_trans_mCharges, colvars_charge.data(), numAtoms, mStream);
+    }
+    if (mClient->requestUpdateLattice()) {
+      copy_DtoH(d_mLattice, h_mLattice, 3*4, mStream);
+    }
+  }
+  // Synchronize the stream to make sure the host buffers are ready
+  cudaCheck(cudaStreamSynchronize(mStream));
+  // iout << "colvarproxy_impl::calculate at step " << step << "\n" << endi;
+  if (first_timestep) {
+    // TODO: Do I really need to call them again?
+    // setup();
+    update_target_temperature();
+    colvars->update_engine_parameters();
+    colvars->setup_input();
+    colvars->setup_output();
+    first_timestep = false;
+  } else {
+    if ( step - previous_NAMD_step == 1 ) {
+      colvars->it++;
+      b_simulation_continuing = false;
+    } else {
+      // Cases covered by this condition:
+      // - run 0
+      // - beginning of a new run statement
+      // The internal counter is not incremented, and the objects are made
+      // aware of this via the following flag
+      b_simulation_continuing = true;
+      // Update NAMD output and restart prefixes
+      colvarproxy_io::set_output_prefix(std::string(simParams->outputFilename));
+      colvarproxy_io::set_restart_output_prefix(std::string(simParams->restartFilename));
+      colvarproxy_io::set_default_restart_frequency(simParams->restartFrequency);
+      colvars->setup_output();
+    }
+  }
+  previous_NAMD_step = step;
+  if (mClient->requestUpdateLattice()) {
+    unit_cell_x.set(h_mLattice[0], h_mLattice[1], h_mLattice[2]);
+    unit_cell_y.set(h_mLattice[3], h_mLattice[4], h_mLattice[5]);
+    unit_cell_z.set(h_mLattice[6], h_mLattice[7], h_mLattice[8]);
+    const Vector a1(h_mLattice[0], h_mLattice[1], h_mLattice[2]);
+    const Vector a2(h_mLattice[3], h_mLattice[4], h_mLattice[5]);
+    const Vector a3(h_mLattice[6], h_mLattice[7], h_mLattice[8]);
+    const int p1 = ( a1.length2() ? 1 : 0 );
+    const int p2 = ( a2.length2() ? 1 : 0 );
+    const int p3 = ( a3.length2() ? 1 : 0 );
+    if (!p1 && !p2 && !p3) {
+      boundaries_type = boundaries_non_periodic;
+      reset_pbc_lattice();
+    } else if (p1 && p2 && p3) {
+      if (( ! ( a1.y || a1.z || a2.x || a2.z || a3.x || a3.y ) )) {
+        boundaries_type = boundaries_pbc_ortho;
+      } else {
+        boundaries_type = boundaries_pbc_triclinic;
+      }
+      colvarproxy_system::update_pbc_lattice();
+    } else {
+      boundaries_type = boundaries_unsupported;
+    }
+  }
+  // Run Colvars
+#ifdef CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  nvtxRangePushEx(&mEventAttrib);
+#endif // CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  if (cvm::debug()) {
+    print_input_atomic_data();
+  }
+  if (colvars->calc() != COLVARS_OK) {
+    cvm::error("Error in the collective variables module.\n", COLVARS_ERROR);
+  }
+  if (cvm::debug()) {
+    print_output_atomic_data();
+  }
+#ifdef CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  nvtxRangePop();
+#endif // CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  // Update applied forces
+
+  auto &colvars_applied_force = *(modify_atom_applied_forces());
+  if (numAtoms > 0) {
+    copy_HtoD(colvars_applied_force.data(), d_trans_mAppliedForces, numAtoms, mStream);
+    transpose_from_host_rvector(
+      d_mAppliedForces, d_trans_mAppliedForces,
+      numAtoms, mStream);
+  }
+  // NOTE: I think I can skip the syncrhonization here because this client
+  //       share the same stream as the CudaGlobalMasterServer object
+  // cudaCheck(cudaStreamSynchronize(mStream));
+  // NAMD does not destruct GlobalMaster objects, so we must remember
+  // to write all output files at the end of a run
+  if (step == simParams->N) {
+#ifdef CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  nvtxRangePushEx(&mEventAttrib);
+#endif // CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+    post_run();
+#ifdef CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  nvtxRangePop();
+#endif // CUDAGLOBALMASTERCOLVARS_CUDA_PROFILING
+  }
+  // Restore the GPU device
+  cudaCheck(cudaSetDevice(savedDevice));
+  // Update the mAtomsChanged flag
+  mAtomsChanged = false;
+}
+
+std::ostream & colvarproxy_impl::output_stream(std::string const &output_name,
+                                               std::string const description)
+{
+  if (cvm::debug()) {
+    cvm::log("Using colvarproxy_namd::output_stream()\n");
+  }
+
+  if (!io_available()) {
+    cvm::error("Error: trying to access an output file/channel "
+               "from the wrong thread.\n", COLVARS_BUG_ERROR);
+    return *output_stream_error_;
+  }
+
+  if (output_streams_.count(output_name) > 0) {
+    return *(output_streams_[output_name]);
+  }
+
+  backup_file(output_name.c_str());
+
+  output_streams_[output_name] = new ofstream_namd(output_name.c_str(), std::ios::binary);
+  if (! output_streams_[output_name]->good()) {
+    cvm::error("Error: cannot write to "+description+" \""+output_name+"\".\n",
+               COLVARS_FILE_ERROR);
+  }
+
+  return *(output_streams_[output_name]);
+}
+
+
+int colvarproxy_impl::flush_output_stream(std::string const &output_name)
+{
+  if (!io_available()) {
+    return COLVARS_OK;
+  }
+
+  if (output_streams_.count(output_name) > 0) {
+    (reinterpret_cast<ofstream_namd *>(output_streams_[output_name]))->flush();
+    return COLVARS_OK;
+  }
+
+  return cvm::error("Error: trying to flush an output file/channel "
+                    "that wasn't open.\n", COLVARS_BUG_ERROR);
+}
+
+
+int colvarproxy_impl::flush_output_streams()
+{
+  if (!io_available()) {
+    return COLVARS_OK;
+  }
+
+  for (std::map<std::string, std::ostream *>::iterator osi = output_streams_.begin();
+       osi != output_streams_.end();
+       osi++) {
+    (reinterpret_cast<ofstream_namd *>(osi->second))->flush();
+  }
+
+  return COLVARS_OK;
+}
+
+
+int colvarproxy_impl::close_output_stream(std::string const &output_name)
+{
+  if (!io_available()) {
+    return cvm::error("Error: trying to access an output file/channel "
+                      "from the wrong thread.\n", COLVARS_BUG_ERROR);
+  }
+
+  if (output_streams_.count(output_name) > 0) {
+    (reinterpret_cast<ofstream_namd *>(output_streams_[output_name]))->close();
+    delete output_streams_[output_name];
+    output_streams_.erase(output_name);
+  }
+
+  return COLVARS_OK;
+}
+
+
+int colvarproxy_impl::close_output_streams()
+{
+  if (! io_available()) {
+    return COLVARS_OK;
+  }
+
+  for (std::map<std::string, std::ostream *>::iterator osi = output_streams_.begin();
+       osi != output_streams_.end();
+       osi++) {
+    (reinterpret_cast<ofstream_namd *>(osi->second))->close();
+  }
+  output_streams_.clear();
+
+  return COLVARS_OK;
+}
+
+
+int colvarproxy_impl::backup_file(char const *filename)
+{
+  if (std::string(filename).rfind(std::string(".colvars.state")) != std::string::npos) {
+    NAMD_backup_file(filename, ".old");
+  } else {
+    NAMD_backup_file(filename, ".BAK");
+  }
+  return COLVARS_OK;
+}
+
+int colvarproxy_impl::run_force_callback()
+{
+  return colvarproxy::tcl_run_force_callback();
+}
+
+int colvarproxy_impl::run_colvar_callback(
+                          std::string const &name,
+                          std::vector<const colvarvalue *> const &cvc_values,
+                          colvarvalue &value)
+{
+  return colvarproxy::tcl_run_colvar_callback(name, cvc_values, value);
+}
+
+int colvarproxy_impl::run_colvar_gradient_callback(
+                          std::string const &name,
+                          std::vector<const colvarvalue *> const &cvc_values,
+                          std::vector<cvm::matrix2d<cvm::real> > &gradient)
+{
+  return colvarproxy::tcl_run_colvar_gradient_callback(name, cvc_values,
+                                                       gradient);
+}
+
+CudaGlobalMasterColvars::CudaGlobalMasterColvars():
+  CudaGlobalMasterClient()
+{
+  if (CudaGlobalMasterClient::getSimParameters()->colvarsOn) {
+    NAMD_die("This plugin is incompatible with the Colvars bundled with NAMD.");
+  }
+  mImpl = std::make_unique<colvarproxy_impl>(
+    CudaGlobalMasterClient::getSimParameters(),
+    CudaGlobalMasterClient::getMolecule(),
+    CudaGlobalMasterClient::getScript());
+}
+
+CudaGlobalMasterColvars::~CudaGlobalMasterColvars() {}
+
+void CudaGlobalMasterColvars::initialize(
+  const std::vector<std::string>& arguments,
+  int deviceID, cudaStream_t stream) {
+  CudaGlobalMasterClient::initialize(arguments, deviceID, stream);
+  mImpl->initialize_from_cudagm(this, arguments, deviceID, stream);
+}
+
+bool CudaGlobalMasterColvars::requestedAtomsChanged()  {
+  return mImpl->atomsChanged();
+}
+
+const std::vector<AtomID>& CudaGlobalMasterColvars::getRequestedTotalForcesAtoms() const {
+  if (mImpl->total_forces_enabled()) {
+    return *(mImpl->get_atom_ids());
+  } else {
+    return mEmpty;
+  }
+}
+
+bool CudaGlobalMasterColvars::requestedTotalForcesAtomsChanged() {
+  if (mImpl->total_forces_enabled()) {
+    return mImpl->atomsChanged();
+  } else {
+    return false;
+  }
+}
+
+bool CudaGlobalMasterColvars::requestUpdateMasses() {
+  return mImpl->atomsChanged();
+}
+
+bool CudaGlobalMasterColvars::requestUpdateCharges() {
+  return mImpl->atomsChanged();
+}
+
+void CudaGlobalMasterColvars::setStep(int64_t step) {
+  CudaGlobalMasterClient::setStep(step);
+  if (mImpl->atomsChanged()) {
+    mImpl->reallocate();
+  }
+}
+
+void CudaGlobalMasterColvars::calculate() {
+  mImpl->calculate();
+}
+
+cudaStream_t CudaGlobalMasterColvars::getStream() {
+  return mImpl->mStream;
+}
+
+bool CudaGlobalMasterColvars::requestUpdateAtomTotalForces() {
+  return mImpl->total_forces_enabled();
+}
+
+double CudaGlobalMasterColvars::getEnergy() const {
+  return mImpl->mBiasEnergy;
+}
+
+double* CudaGlobalMasterColvars::getAppliedForces() const {
+  return mImpl->d_mAppliedForces;
+}
+
+double* CudaGlobalMasterColvars::getPositions() {
+  return mImpl->d_mPositions;
+}
+
+float* CudaGlobalMasterColvars::getMasses() {
+  return mImpl->d_mMass;
+}
+
+float* CudaGlobalMasterColvars::getCharges() {
+  return mImpl->d_mCharges;
+}
+
+double* CudaGlobalMasterColvars::getTotalForces() {
+  return mImpl->d_mTotalForces;
+}
+
+double* CudaGlobalMasterColvars::getLattice() {
+  return mImpl->d_mLattice;
+}
+
+const std::vector<AtomID>& CudaGlobalMasterColvars::getRequestedAtoms() const {
+  return *(mImpl->get_atom_ids());
+}
+
+void CudaGlobalMasterColvars::onBuffersUpdated() {
+  mImpl->onBuffersUpdated();
+}
+
+int CudaGlobalMasterColvars::updateFromTCLCommand(const std::vector<std::string>& arguments) {
+  // Prepare the arguments
+  const int objc = arguments.size();
+  unsigned char** objv = new unsigned char*[objc];
+  for (int i = 0; i < objc; ++i) {
+    const int len = std::strlen(arguments[i].c_str());
+    objv[i] = new unsigned char[len + 1];
+    std::strncpy(reinterpret_cast<char*>(objv[i]),
+                 arguments[i].c_str(), len + 1);
+    objv[i][len] = '\0';
+  }
+  // Call Colvars scripting interface
+  int error_code = TCL_ERROR;
+  mTCLResult.clear();
+  if (mImpl->script) {
+    // objv[0] is the name of this client
+    if (COLVARSCRIPT_OK == mImpl->script->run(objc-1, objv+1)) {
+      error_code = TCL_OK;
+      mTCLResult = mImpl->get_error_msgs() + mImpl->script->str_result();
+    }
+  }
+  // Cleanups
+  for (int i = 0; i < objc; ++i) {
+    delete[] objv[i];
+  }
+  delete[] objv;
+  return error_code;
+}
diff --git a/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.h b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.h
new file mode 100644
index 000000000..4bd444722
--- /dev/null
+++ b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster.h
@@ -0,0 +1,74 @@
+#ifndef COLVARPROXY_CUDAGLOBALMASTER_H
+#define COLVARPROXY_CUDAGLOBALMASTER_H
+
+#include "CudaGlobalMasterClient.h"
+#include <string>
+#include <vector>
+#include <memory>
+#include <cuda_runtime.h>
+
+class Lattice;
+
+class colvarproxy_impl;
+
+using CudaGlobalMasterClient = CudaGlobalMaster::CudaGlobalMasterClient;
+
+// NOTE: Don't inherit from both CudaGlobalMasterClient and colvarproxy!
+class CudaGlobalMasterColvars: public CudaGlobalMasterClient {
+public:
+  CudaGlobalMasterColvars();
+  virtual ~CudaGlobalMasterColvars();
+  void initialize(const std::vector<std::string>& arguments, int deviceID, cudaStream_t stream) override;
+  int updateFromTCLCommand(const std::vector<std::string>& arguments) override;
+  void onBuffersUpdated() override;
+  void calculate() override;
+  void setStep(int64_t step) override;
+  cudaStream_t getStream() override;
+  bool requestedAtomsChanged() override;
+  bool requestedForcedAtomsChanged() override { return requestedAtomsChanged(); }
+  bool requestedTotalForcesAtomsChanged() override;
+  bool requestUpdateAtomPositions() override { return true; }
+  bool requestUpdateAtomTotalForces() override;
+  bool requestUpdateForcedAtoms() override { return requestUpdateAtomPositions(); }
+  bool requestUpdateMasses() override;
+  bool requestUpdateCharges() override;
+  bool requestUpdateLattice() override { return true; }
+  double getEnergy() const override;
+  double* getAppliedForces() const override;
+  double* getPositions() override;
+  float* getMasses() override;
+  float* getCharges() override;
+  double* getTotalForces() override;
+  double* getLattice() override;
+  const std::vector<AtomID>& getRequestedAtoms() const override;
+  const std::vector<AtomID>& getRequestedTotalForcesAtoms() const override;
+  const std::vector<AtomID>& getRequestedForcedAtoms() const override {
+    return getRequestedAtoms();
+  }
+  bool replica_enabled() const {
+    return CudaGlobalMasterClient::replica_enabled();
+  }
+  int replica_index() const {
+    return CudaGlobalMasterClient::replica_index();
+  }
+  int num_replicas() const {
+    return CudaGlobalMasterClient::num_replicas();
+  }
+  void replica_comm_barrier() {
+    CudaGlobalMasterClient::replica_comm_barrier();
+  }
+  int replica_comm_recv(char* msg_data, int buf_len, int src_rep) {
+    return CudaGlobalMasterClient::replica_comm_recv(msg_data, buf_len, src_rep);
+  }
+  int replica_comm_send(char* msg_data, int msg_len, int dest_rep) {
+    return CudaGlobalMasterClient::replica_comm_send(msg_data, msg_len, dest_rep);
+  }
+  int64_t getStep() const {return m_step;}
+  std::string getTCLUpdateResult() override {return mTCLResult;}
+private:
+  std::unique_ptr<colvarproxy_impl> mImpl;
+  std::vector<AtomID> mEmpty;
+  std::string mTCLResult;
+};
+
+#endif // COLVARPROXY_CUDAGLOBALMASTER_H
diff --git a/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster_kernel.cu b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster_kernel.cu
new file mode 100644
index 000000000..26783fd5f
--- /dev/null
+++ b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster_kernel.cu
@@ -0,0 +1,74 @@
+#include "colvarproxy_cudaglobalmaster_kernel.h"
+
+__global__ void transpose_to_host_rvector_kernel(
+  const double* __restrict d_data_in,
+  cvm::rvector* __restrict h_data_out,
+  const int num_atoms) {
+  const int i = threadIdx.x + blockIdx.x * blockDim.x;
+  if (i < num_atoms) {
+    // printf("i = %d\n", i);
+    h_data_out[i].x = d_data_in[i];
+    h_data_out[i].y = d_data_in[i + num_atoms];
+    h_data_out[i].z = d_data_in[i + num_atoms * 2];
+    // printf("i = %d, x = %lf, y = %lf, z = %lf\n", i,
+    //        d_data_in[i], d_data_in[i + num_atoms], d_data_in[i + num_atoms * 2]);
+  }
+}
+
+void transpose_to_host_rvector(
+  const double* d_data_in,
+  cvm::rvector* h_data_out,
+  const int num_atoms,
+  cudaStream_t stream) {
+  const int block_size = 128;
+  const int grid = (num_atoms + block_size - 1) / block_size;
+  if (grid == 0) return;
+  transpose_to_host_rvector_kernel<<<grid, block_size, 0, stream>>>(
+    d_data_in, h_data_out, num_atoms);
+}
+
+__global__ void transpose_from_host_rvector_kernel(
+  double*             __restrict d_data_out,
+  const cvm::rvector* __restrict h_data_in,
+  const int num_atoms) {
+  const int i = threadIdx.x + blockIdx.x * blockDim.x;
+  if (i < num_atoms) {
+    d_data_out[i]                 = h_data_in[i].x;
+    d_data_out[i + num_atoms]     = h_data_in[i].y;
+    d_data_out[i + num_atoms * 2] = h_data_in[i].z;
+  }
+}
+
+void transpose_from_host_rvector(
+  double* d_data_out,
+  const cvm::rvector* h_data_in,
+  const int num_atoms,
+  cudaStream_t stream) {
+  const int block_size = 128;
+  const int grid = (num_atoms + block_size - 1) / block_size;
+  if (grid == 0) return;
+  transpose_from_host_rvector_kernel<<<grid, block_size, 0, stream>>>(
+    d_data_out, h_data_in, num_atoms);
+}
+
+__global__ void copy_float_to_host_double_kernel(
+  const float*  __restrict d_data_in,
+  cvm::real*    __restrict h_data_out,
+  const int num_atoms) {
+  const int i = threadIdx.x + blockIdx.x * blockDim.x;
+  if (i < num_atoms) {
+    h_data_out[i] = cvm::real(d_data_in[i]);
+  }
+}
+
+void copy_float_to_host_double(
+  const float* d_data_in,
+  cvm::real* h_data_out,
+  const int num_atoms,
+  cudaStream_t stream) {
+  const int block_size = 128;
+  const int grid = (num_atoms + block_size - 1) / block_size;
+  if (grid == 0) return;
+  copy_float_to_host_double_kernel<<<grid, block_size, 0, stream>>>(
+    d_data_in, h_data_out, num_atoms);
+}
diff --git a/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster_kernel.h b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster_kernel.h
new file mode 100644
index 000000000..3d5504649
--- /dev/null
+++ b/namd/cudaglobalmaster/colvarproxy_cudaglobalmaster_kernel.h
@@ -0,0 +1,34 @@
+#ifndef COLVARPROXY_CUDAGLOBALMASTER_KERNEL_H
+#define COLVARPROXY_CUDAGLOBALMASTER_KERNEL_H
+
+#include "colvartypes.h"
+#include <cuda_runtime.h>
+
+/**
+ * @brief: Convert the device data from xxxyyyzzz to xyzxyzxyz and copy them to the host memory
+ */
+void transpose_to_host_rvector(
+  const double* d_data_in,
+  cvm::rvector* h_data_out,
+  const int num_atoms,
+  cudaStream_t stream);
+
+/**
+ * @brief: Convert the device data from xyzxyzxyz to xxxyyyzzz and copy them back to the device memory
+ */
+void transpose_from_host_rvector(
+  double* d_data_out,
+  const cvm::rvector* h_data_in,
+  const int num_atoms,
+  cudaStream_t stream);
+
+/**
+ * @brief: Convert the device data from float to double and copy them to the host memory
+ */
+void copy_float_to_host_double(
+  const float* d_data_in,
+  cvm::real* h_data_out,
+  const int num_atoms,
+  cudaStream_t stream);
+
+#endif // COLVARPROXY_CUDAGLOBALMASTER_KERNEL_H
diff --git a/namd/cudaglobalmaster/example/alad.namd b/namd/cudaglobalmaster/example/alad.namd
new file mode 100644
index 000000000..9a3e8f779
--- /dev/null
+++ b/namd/cudaglobalmaster/example/alad.namd
@@ -0,0 +1,75 @@
+#Alanine dipeptide
+seed 1
+
+set current output/alad_opes
+
+#Variables
+set temperature		300
+set outputname		$current
+
+#Input
+structure		input_wb29/alad-wb29.psf
+#bincoordinates		$previous.restart.coor
+coordinates		input_wb29/alad-wb_mineq29.pdb
+#binvelocities		$previous.restart.vel
+#ExtendedSystem		$previous.restart.xsc
+ExtendedSystem		input_wb29/alad-wb_mineq29.xsc
+paraTypeCharmm	    	on
+parameters		input_wb29/par_all27_prot_lipid.prm
+parameters		input_wb29/alad.prm
+temperature		$temperature
+
+# Force-Field Parameters
+exclude             scaled1-4
+1-4scaling          1.0
+cutoff              12.0
+switching           on
+switchdist          10.0
+pairlistdist        13.5
+vdwForceSwitching   on
+# dielectric          [expr 332.0636/332.0522173]
+
+wrapAll			on
+# wrapWater		on
+
+# Integrator Parameters
+timestep            2.0  ;# 2fs/step
+rigidBonds          all  ;# needed for 2fs steps
+nonbondedFreq       1
+fullElectFrequency  2  
+
+
+# PME (for full-system periodic electrostatics)
+PME			yes
+PMEGridSpacing		1.0
+
+useGroupPressure yes ;# needed for rigidBonds 
+useFlexibleCell no 
+useConstantArea no
+
+# # Constant Temperature Control
+langevin            on    ;# do langevin dynamics
+langevinDamping     1     ;# damping coefficient (gamma) of 1/ps
+langevinTemp        $temperature
+langevinHydrogen    off    ;# don't couple langevin bath to hydrogens
+
+# Output
+outputName		$outputname
+
+restartfreq		1000
+dcdfreq			50000
+xstFreq			50000
+outputEnergies		1000
+outputPressure		1000
+outputTiming		1000
+
+# colvars			on
+# colvarsConfig		opes.colvars
+
+CUDASOAIntegrate                on
+
+gpuGlobal on
+gpuGlobalCreateClient ../build/libcudaglobalmastercolvars.so COLVARS opes.colvars
+
+firsttimestep                   0
+run                             50000
diff --git a/namd/cudaglobalmaster/example/input_wb29/alad-wb29.psf b/namd/cudaglobalmaster/example/input_wb29/alad-wb29.psf
new file mode 100644
index 000000000..f01e5fd70
--- /dev/null
+++ b/namd/cudaglobalmaster/example/input_wb29/alad-wb29.psf
@@ -0,0 +1,3121 @@
+PSF CMAP
+
+       4 !NTITLE
+ REMARKS original generated structure x-plor psf file
+ REMARKS topology /usr/local/lib/vmd/plugins/noarch/tcl/solvate1.7/wat.top 
+ REMARKS segment U { first ; last ; auto none  }
+ REMARKS segment WT1 { first NONE; last NONE; auto none  }
+
+    2176 !NATOM
+       1 U    1    ALAD CL   CT3   -0.270000       12.0107           0
+       2 U    1    ALAD HL1  HA     0.090000        1.0079           0
+       3 U    1    ALAD HL2  HA     0.090000        1.0079           0
+       4 U    1    ALAD HL3  HA     0.090000        1.0079           0
+       5 U    1    ALAD CLP  C      0.510000       12.0107           0
+       6 U    1    ALAD OL   O     -0.510000       15.9994           0
+       7 U    1    ALAD NL   NH1   -0.470000       14.0067           0
+       8 U    1    ALAD HL   H      0.310000        1.0079           0
+       9 U    1    ALAD CA   CT1    0.070000       12.0107           0
+      10 U    1    ALAD HA   HB     0.090000        1.0079           0
+      11 U    1    ALAD CB   CT3   -0.270000       12.0107           0
+      12 U    1    ALAD HB1  HA     0.090000        1.0079           0
+      13 U    1    ALAD HB2  HA     0.090000        1.0079           0
+      14 U    1    ALAD HB3  HA     0.090000        1.0079           0
+      15 U    1    ALAD CRP  C      0.510000       12.0107           0
+      16 U    1    ALAD OR   O     -0.510000       15.9994           0
+      17 U    1    ALAD NR   NH1   -0.470000       14.0067           0
+      18 U    1    ALAD HR   H      0.310000        1.0079           0
+      19 U    1    ALAD CR   CT3   -0.110000       12.0107           0
+      20 U    1    ALAD HR1  HA     0.090000        1.0079           0
+      21 U    1    ALAD HR2  HA     0.090000        1.0079           0
+      22 U    1    ALAD HR3  HA     0.090000        1.0079           0
+      23 WT1  5    TIP3 OH2  OT    -0.834000       15.9994           0
+      24 WT1  5    TIP3 H1   HT     0.417000        1.0080           0
+      25 WT1  5    TIP3 H2   HT     0.417000        1.0080           0
+      26 WT1  7    TIP3 OH2  OT    -0.834000       15.9994           0
+      27 WT1  7    TIP3 H1   HT     0.417000        1.0080           0
+      28 WT1  7    TIP3 H2   HT     0.417000        1.0080           0
+      29 WT1  21   TIP3 OH2  OT    -0.834000       15.9994           0
+      30 WT1  21   TIP3 H1   HT     0.417000        1.0080           0
+      31 WT1  21   TIP3 H2   HT     0.417000        1.0080           0
+      32 WT1  29   TIP3 OH2  OT    -0.834000       15.9994           0
+      33 WT1  29   TIP3 H1   HT     0.417000        1.0080           0
+      34 WT1  29   TIP3 H2   HT     0.417000        1.0080           0
+      35 WT1  44   TIP3 OH2  OT    -0.834000       15.9994           0
+      36 WT1  44   TIP3 H1   HT     0.417000        1.0080           0
+      37 WT1  44   TIP3 H2   HT     0.417000        1.0080           0
+      38 WT1  46   TIP3 OH2  OT    -0.834000       15.9994           0
+      39 WT1  46   TIP3 H1   HT     0.417000        1.0080           0
+      40 WT1  46   TIP3 H2   HT     0.417000        1.0080           0
+      41 WT1  47   TIP3 OH2  OT    -0.834000       15.9994           0
+      42 WT1  47   TIP3 H1   HT     0.417000        1.0080           0
+      43 WT1  47   TIP3 H2   HT     0.417000        1.0080           0
+      44 WT1  48   TIP3 OH2  OT    -0.834000       15.9994           0
+      45 WT1  48   TIP3 H1   HT     0.417000        1.0080           0
+      46 WT1  48   TIP3 H2   HT     0.417000        1.0080           0
+      47 WT1  52   TIP3 OH2  OT    -0.834000       15.9994           0
+      48 WT1  52   TIP3 H1   HT     0.417000        1.0080           0
+      49 WT1  52   TIP3 H2   HT     0.417000        1.0080           0
+      50 WT1  53   TIP3 OH2  OT    -0.834000       15.9994           0
+      51 WT1  53   TIP3 H1   HT     0.417000        1.0080           0
+      52 WT1  53   TIP3 H2   HT     0.417000        1.0080           0
+      53 WT1  55   TIP3 OH2  OT    -0.834000       15.9994           0
+      54 WT1  55   TIP3 H1   HT     0.417000        1.0080           0
+      55 WT1  55   TIP3 H2   HT     0.417000        1.0080           0
+      56 WT1  64   TIP3 OH2  OT    -0.834000       15.9994           0
+      57 WT1  64   TIP3 H1   HT     0.417000        1.0080           0
+      58 WT1  64   TIP3 H2   HT     0.417000        1.0080           0
+      59 WT1  67   TIP3 OH2  OT    -0.834000       15.9994           0
+      60 WT1  67   TIP3 H1   HT     0.417000        1.0080           0
+      61 WT1  67   TIP3 H2   HT     0.417000        1.0080           0
+      62 WT1  68   TIP3 OH2  OT    -0.834000       15.9994           0
+      63 WT1  68   TIP3 H1   HT     0.417000        1.0080           0
+      64 WT1  68   TIP3 H2   HT     0.417000        1.0080           0
+      65 WT1  76   TIP3 OH2  OT    -0.834000       15.9994           0
+      66 WT1  76   TIP3 H1   HT     0.417000        1.0080           0
+      67 WT1  76   TIP3 H2   HT     0.417000        1.0080           0
+      68 WT1  87   TIP3 OH2  OT    -0.834000       15.9994           0
+      69 WT1  87   TIP3 H1   HT     0.417000        1.0080           0
+      70 WT1  87   TIP3 H2   HT     0.417000        1.0080           0
+      71 WT1  88   TIP3 OH2  OT    -0.834000       15.9994           0
+      72 WT1  88   TIP3 H1   HT     0.417000        1.0080           0
+      73 WT1  88   TIP3 H2   HT     0.417000        1.0080           0
+      74 WT1  94   TIP3 OH2  OT    -0.834000       15.9994           0
+      75 WT1  94   TIP3 H1   HT     0.417000        1.0080           0
+      76 WT1  94   TIP3 H2   HT     0.417000        1.0080           0
+      77 WT1  95   TIP3 OH2  OT    -0.834000       15.9994           0
+      78 WT1  95   TIP3 H1   HT     0.417000        1.0080           0
+      79 WT1  95   TIP3 H2   HT     0.417000        1.0080           0
+      80 WT1  108  TIP3 OH2  OT    -0.834000       15.9994           0
+      81 WT1  108  TIP3 H1   HT     0.417000        1.0080           0
+      82 WT1  108  TIP3 H2   HT     0.417000        1.0080           0
+      83 WT1  111  TIP3 OH2  OT    -0.834000       15.9994           0
+      84 WT1  111  TIP3 H1   HT     0.417000        1.0080           0
+      85 WT1  111  TIP3 H2   HT     0.417000        1.0080           0
+      86 WT1  112  TIP3 OH2  OT    -0.834000       15.9994           0
+      87 WT1  112  TIP3 H1   HT     0.417000        1.0080           0
+      88 WT1  112  TIP3 H2   HT     0.417000        1.0080           0
+      89 WT1  113  TIP3 OH2  OT    -0.834000       15.9994           0
+      90 WT1  113  TIP3 H1   HT     0.417000        1.0080           0
+      91 WT1  113  TIP3 H2   HT     0.417000        1.0080           0
+      92 WT1  115  TIP3 OH2  OT    -0.834000       15.9994           0
+      93 WT1  115  TIP3 H1   HT     0.417000        1.0080           0
+      94 WT1  115  TIP3 H2   HT     0.417000        1.0080           0
+      95 WT1  116  TIP3 OH2  OT    -0.834000       15.9994           0
+      96 WT1  116  TIP3 H1   HT     0.417000        1.0080           0
+      97 WT1  116  TIP3 H2   HT     0.417000        1.0080           0
+      98 WT1  125  TIP3 OH2  OT    -0.834000       15.9994           0
+      99 WT1  125  TIP3 H1   HT     0.417000        1.0080           0
+     100 WT1  125  TIP3 H2   HT     0.417000        1.0080           0
+     101 WT1  130  TIP3 OH2  OT    -0.834000       15.9994           0
+     102 WT1  130  TIP3 H1   HT     0.417000        1.0080           0
+     103 WT1  130  TIP3 H2   HT     0.417000        1.0080           0
+     104 WT1  133  TIP3 OH2  OT    -0.834000       15.9994           0
+     105 WT1  133  TIP3 H1   HT     0.417000        1.0080           0
+     106 WT1  133  TIP3 H2   HT     0.417000        1.0080           0
+     107 WT1  134  TIP3 OH2  OT    -0.834000       15.9994           0
+     108 WT1  134  TIP3 H1   HT     0.417000        1.0080           0
+     109 WT1  134  TIP3 H2   HT     0.417000        1.0080           0
+     110 WT1  135  TIP3 OH2  OT    -0.834000       15.9994           0
+     111 WT1  135  TIP3 H1   HT     0.417000        1.0080           0
+     112 WT1  135  TIP3 H2   HT     0.417000        1.0080           0
+     113 WT1  145  TIP3 OH2  OT    -0.834000       15.9994           0
+     114 WT1  145  TIP3 H1   HT     0.417000        1.0080           0
+     115 WT1  145  TIP3 H2   HT     0.417000        1.0080           0
+     116 WT1  149  TIP3 OH2  OT    -0.834000       15.9994           0
+     117 WT1  149  TIP3 H1   HT     0.417000        1.0080           0
+     118 WT1  149  TIP3 H2   HT     0.417000        1.0080           0
+     119 WT1  150  TIP3 OH2  OT    -0.834000       15.9994           0
+     120 WT1  150  TIP3 H1   HT     0.417000        1.0080           0
+     121 WT1  150  TIP3 H2   HT     0.417000        1.0080           0
+     122 WT1  152  TIP3 OH2  OT    -0.834000       15.9994           0
+     123 WT1  152  TIP3 H1   HT     0.417000        1.0080           0
+     124 WT1  152  TIP3 H2   HT     0.417000        1.0080           0
+     125 WT1  153  TIP3 OH2  OT    -0.834000       15.9994           0
+     126 WT1  153  TIP3 H1   HT     0.417000        1.0080           0
+     127 WT1  153  TIP3 H2   HT     0.417000        1.0080           0
+     128 WT1  167  TIP3 OH2  OT    -0.834000       15.9994           0
+     129 WT1  167  TIP3 H1   HT     0.417000        1.0080           0
+     130 WT1  167  TIP3 H2   HT     0.417000        1.0080           0
+     131 WT1  239  TIP3 OH2  OT    -0.834000       15.9994           0
+     132 WT1  239  TIP3 H1   HT     0.417000        1.0080           0
+     133 WT1  239  TIP3 H2   HT     0.417000        1.0080           0
+     134 WT1  261  TIP3 OH2  OT    -0.834000       15.9994           0
+     135 WT1  261  TIP3 H1   HT     0.417000        1.0080           0
+     136 WT1  261  TIP3 H2   HT     0.417000        1.0080           0
+     137 WT1  365  TIP3 OH2  OT    -0.834000       15.9994           0
+     138 WT1  365  TIP3 H1   HT     0.417000        1.0080           0
+     139 WT1  365  TIP3 H2   HT     0.417000        1.0080           0
+     140 WT1  424  TIP3 OH2  OT    -0.834000       15.9994           0
+     141 WT1  424  TIP3 H1   HT     0.417000        1.0080           0
+     142 WT1  424  TIP3 H2   HT     0.417000        1.0080           0
+     143 WT1  443  TIP3 OH2  OT    -0.834000       15.9994           0
+     144 WT1  443  TIP3 H1   HT     0.417000        1.0080           0
+     145 WT1  443  TIP3 H2   HT     0.417000        1.0080           0
+     146 WT1  450  TIP3 OH2  OT    -0.834000       15.9994           0
+     147 WT1  450  TIP3 H1   HT     0.417000        1.0080           0
+     148 WT1  450  TIP3 H2   HT     0.417000        1.0080           0
+     149 WT1  465  TIP3 OH2  OT    -0.834000       15.9994           0
+     150 WT1  465  TIP3 H1   HT     0.417000        1.0080           0
+     151 WT1  465  TIP3 H2   HT     0.417000        1.0080           0
+     152 WT1  466  TIP3 OH2  OT    -0.834000       15.9994           0
+     153 WT1  466  TIP3 H1   HT     0.417000        1.0080           0
+     154 WT1  466  TIP3 H2   HT     0.417000        1.0080           0
+     155 WT1  469  TIP3 OH2  OT    -0.834000       15.9994           0
+     156 WT1  469  TIP3 H1   HT     0.417000        1.0080           0
+     157 WT1  469  TIP3 H2   HT     0.417000        1.0080           0
+     158 WT1  484  TIP3 OH2  OT    -0.834000       15.9994           0
+     159 WT1  484  TIP3 H1   HT     0.417000        1.0080           0
+     160 WT1  484  TIP3 H2   HT     0.417000        1.0080           0
+     161 WT1  485  TIP3 OH2  OT    -0.834000       15.9994           0
+     162 WT1  485  TIP3 H1   HT     0.417000        1.0080           0
+     163 WT1  485  TIP3 H2   HT     0.417000        1.0080           0
+     164 WT1  486  TIP3 OH2  OT    -0.834000       15.9994           0
+     165 WT1  486  TIP3 H1   HT     0.417000        1.0080           0
+     166 WT1  486  TIP3 H2   HT     0.417000        1.0080           0
+     167 WT1  489  TIP3 OH2  OT    -0.834000       15.9994           0
+     168 WT1  489  TIP3 H1   HT     0.417000        1.0080           0
+     169 WT1  489  TIP3 H2   HT     0.417000        1.0080           0
+     170 WT1  491  TIP3 OH2  OT    -0.834000       15.9994           0
+     171 WT1  491  TIP3 H1   HT     0.417000        1.0080           0
+     172 WT1  491  TIP3 H2   HT     0.417000        1.0080           0
+     173 WT1  495  TIP3 OH2  OT    -0.834000       15.9994           0
+     174 WT1  495  TIP3 H1   HT     0.417000        1.0080           0
+     175 WT1  495  TIP3 H2   HT     0.417000        1.0080           0
+     176 WT1  503  TIP3 OH2  OT    -0.834000       15.9994           0
+     177 WT1  503  TIP3 H1   HT     0.417000        1.0080           0
+     178 WT1  503  TIP3 H2   HT     0.417000        1.0080           0
+     179 WT1  506  TIP3 OH2  OT    -0.834000       15.9994           0
+     180 WT1  506  TIP3 H1   HT     0.417000        1.0080           0
+     181 WT1  506  TIP3 H2   HT     0.417000        1.0080           0
+     182 WT1  507  TIP3 OH2  OT    -0.834000       15.9994           0
+     183 WT1  507  TIP3 H1   HT     0.417000        1.0080           0
+     184 WT1  507  TIP3 H2   HT     0.417000        1.0080           0
+     185 WT1  509  TIP3 OH2  OT    -0.834000       15.9994           0
+     186 WT1  509  TIP3 H1   HT     0.417000        1.0080           0
+     187 WT1  509  TIP3 H2   HT     0.417000        1.0080           0
+     188 WT1  511  TIP3 OH2  OT    -0.834000       15.9994           0
+     189 WT1  511  TIP3 H1   HT     0.417000        1.0080           0
+     190 WT1  511  TIP3 H2   HT     0.417000        1.0080           0
+     191 WT1  512  TIP3 OH2  OT    -0.834000       15.9994           0
+     192 WT1  512  TIP3 H1   HT     0.417000        1.0080           0
+     193 WT1  512  TIP3 H2   HT     0.417000        1.0080           0
+     194 WT1  515  TIP3 OH2  OT    -0.834000       15.9994           0
+     195 WT1  515  TIP3 H1   HT     0.417000        1.0080           0
+     196 WT1  515  TIP3 H2   HT     0.417000        1.0080           0
+     197 WT1  517  TIP3 OH2  OT    -0.834000       15.9994           0
+     198 WT1  517  TIP3 H1   HT     0.417000        1.0080           0
+     199 WT1  517  TIP3 H2   HT     0.417000        1.0080           0
+     200 WT1  528  TIP3 OH2  OT    -0.834000       15.9994           0
+     201 WT1  528  TIP3 H1   HT     0.417000        1.0080           0
+     202 WT1  528  TIP3 H2   HT     0.417000        1.0080           0
+     203 WT1  529  TIP3 OH2  OT    -0.834000       15.9994           0
+     204 WT1  529  TIP3 H1   HT     0.417000        1.0080           0
+     205 WT1  529  TIP3 H2   HT     0.417000        1.0080           0
+     206 WT1  533  TIP3 OH2  OT    -0.834000       15.9994           0
+     207 WT1  533  TIP3 H1   HT     0.417000        1.0080           0
+     208 WT1  533  TIP3 H2   HT     0.417000        1.0080           0
+     209 WT1  534  TIP3 OH2  OT    -0.834000       15.9994           0
+     210 WT1  534  TIP3 H1   HT     0.417000        1.0080           0
+     211 WT1  534  TIP3 H2   HT     0.417000        1.0080           0
+     212 WT1  535  TIP3 OH2  OT    -0.834000       15.9994           0
+     213 WT1  535  TIP3 H1   HT     0.417000        1.0080           0
+     214 WT1  535  TIP3 H2   HT     0.417000        1.0080           0
+     215 WT1  543  TIP3 OH2  OT    -0.834000       15.9994           0
+     216 WT1  543  TIP3 H1   HT     0.417000        1.0080           0
+     217 WT1  543  TIP3 H2   HT     0.417000        1.0080           0
+     218 WT1  549  TIP3 OH2  OT    -0.834000       15.9994           0
+     219 WT1  549  TIP3 H1   HT     0.417000        1.0080           0
+     220 WT1  549  TIP3 H2   HT     0.417000        1.0080           0
+     221 WT1  550  TIP3 OH2  OT    -0.834000       15.9994           0
+     222 WT1  550  TIP3 H1   HT     0.417000        1.0080           0
+     223 WT1  550  TIP3 H2   HT     0.417000        1.0080           0
+     224 WT1  551  TIP3 OH2  OT    -0.834000       15.9994           0
+     225 WT1  551  TIP3 H1   HT     0.417000        1.0080           0
+     226 WT1  551  TIP3 H2   HT     0.417000        1.0080           0
+     227 WT1  552  TIP3 OH2  OT    -0.834000       15.9994           0
+     228 WT1  552  TIP3 H1   HT     0.417000        1.0080           0
+     229 WT1  552  TIP3 H2   HT     0.417000        1.0080           0
+     230 WT1  554  TIP3 OH2  OT    -0.834000       15.9994           0
+     231 WT1  554  TIP3 H1   HT     0.417000        1.0080           0
+     232 WT1  554  TIP3 H2   HT     0.417000        1.0080           0
+     233 WT1  558  TIP3 OH2  OT    -0.834000       15.9994           0
+     234 WT1  558  TIP3 H1   HT     0.417000        1.0080           0
+     235 WT1  558  TIP3 H2   HT     0.417000        1.0080           0
+     236 WT1  562  TIP3 OH2  OT    -0.834000       15.9994           0
+     237 WT1  562  TIP3 H1   HT     0.417000        1.0080           0
+     238 WT1  562  TIP3 H2   HT     0.417000        1.0080           0
+     239 WT1  568  TIP3 OH2  OT    -0.834000       15.9994           0
+     240 WT1  568  TIP3 H1   HT     0.417000        1.0080           0
+     241 WT1  568  TIP3 H2   HT     0.417000        1.0080           0
+     242 WT1  575  TIP3 OH2  OT    -0.834000       15.9994           0
+     243 WT1  575  TIP3 H1   HT     0.417000        1.0080           0
+     244 WT1  575  TIP3 H2   HT     0.417000        1.0080           0
+     245 WT1  576  TIP3 OH2  OT    -0.834000       15.9994           0
+     246 WT1  576  TIP3 H1   HT     0.417000        1.0080           0
+     247 WT1  576  TIP3 H2   HT     0.417000        1.0080           0
+     248 WT1  584  TIP3 OH2  OT    -0.834000       15.9994           0
+     249 WT1  584  TIP3 H1   HT     0.417000        1.0080           0
+     250 WT1  584  TIP3 H2   HT     0.417000        1.0080           0
+     251 WT1  591  TIP3 OH2  OT    -0.834000       15.9994           0
+     252 WT1  591  TIP3 H1   HT     0.417000        1.0080           0
+     253 WT1  591  TIP3 H2   HT     0.417000        1.0080           0
+     254 WT1  592  TIP3 OH2  OT    -0.834000       15.9994           0
+     255 WT1  592  TIP3 H1   HT     0.417000        1.0080           0
+     256 WT1  592  TIP3 H2   HT     0.417000        1.0080           0
+     257 WT1  593  TIP3 OH2  OT    -0.834000       15.9994           0
+     258 WT1  593  TIP3 H1   HT     0.417000        1.0080           0
+     259 WT1  593  TIP3 H2   HT     0.417000        1.0080           0
+     260 WT1  594  TIP3 OH2  OT    -0.834000       15.9994           0
+     261 WT1  594  TIP3 H1   HT     0.417000        1.0080           0
+     262 WT1  594  TIP3 H2   HT     0.417000        1.0080           0
+     263 WT1  595  TIP3 OH2  OT    -0.834000       15.9994           0
+     264 WT1  595  TIP3 H1   HT     0.417000        1.0080           0
+     265 WT1  595  TIP3 H2   HT     0.417000        1.0080           0
+     266 WT1  602  TIP3 OH2  OT    -0.834000       15.9994           0
+     267 WT1  602  TIP3 H1   HT     0.417000        1.0080           0
+     268 WT1  602  TIP3 H2   HT     0.417000        1.0080           0
+     269 WT1  612  TIP3 OH2  OT    -0.834000       15.9994           0
+     270 WT1  612  TIP3 H1   HT     0.417000        1.0080           0
+     271 WT1  612  TIP3 H2   HT     0.417000        1.0080           0
+     272 WT1  613  TIP3 OH2  OT    -0.834000       15.9994           0
+     273 WT1  613  TIP3 H1   HT     0.417000        1.0080           0
+     274 WT1  613  TIP3 H2   HT     0.417000        1.0080           0
+     275 WT1  632  TIP3 OH2  OT    -0.834000       15.9994           0
+     276 WT1  632  TIP3 H1   HT     0.417000        1.0080           0
+     277 WT1  632  TIP3 H2   HT     0.417000        1.0080           0
+     278 WT1  634  TIP3 OH2  OT    -0.834000       15.9994           0
+     279 WT1  634  TIP3 H1   HT     0.417000        1.0080           0
+     280 WT1  634  TIP3 H2   HT     0.417000        1.0080           0
+     281 WT1  635  TIP3 OH2  OT    -0.834000       15.9994           0
+     282 WT1  635  TIP3 H1   HT     0.417000        1.0080           0
+     283 WT1  635  TIP3 H2   HT     0.417000        1.0080           0
+     284 WT1  638  TIP3 OH2  OT    -0.834000       15.9994           0
+     285 WT1  638  TIP3 H1   HT     0.417000        1.0080           0
+     286 WT1  638  TIP3 H2   HT     0.417000        1.0080           0
+     287 WT1  639  TIP3 OH2  OT    -0.834000       15.9994           0
+     288 WT1  639  TIP3 H1   HT     0.417000        1.0080           0
+     289 WT1  639  TIP3 H2   HT     0.417000        1.0080           0
+     290 WT1  640  TIP3 OH2  OT    -0.834000       15.9994           0
+     291 WT1  640  TIP3 H1   HT     0.417000        1.0080           0
+     292 WT1  640  TIP3 H2   HT     0.417000        1.0080           0
+     293 WT1  659  TIP3 OH2  OT    -0.834000       15.9994           0
+     294 WT1  659  TIP3 H1   HT     0.417000        1.0080           0
+     295 WT1  659  TIP3 H2   HT     0.417000        1.0080           0
+     296 WT1  662  TIP3 OH2  OT    -0.834000       15.9994           0
+     297 WT1  662  TIP3 H1   HT     0.417000        1.0080           0
+     298 WT1  662  TIP3 H2   HT     0.417000        1.0080           0
+     299 WT1  822  TIP3 OH2  OT    -0.834000       15.9994           0
+     300 WT1  822  TIP3 H1   HT     0.417000        1.0080           0
+     301 WT1  822  TIP3 H2   HT     0.417000        1.0080           0
+     302 WT1  849  TIP3 OH2  OT    -0.834000       15.9994           0
+     303 WT1  849  TIP3 H1   HT     0.417000        1.0080           0
+     304 WT1  849  TIP3 H2   HT     0.417000        1.0080           0
+     305 WT1  867  TIP3 OH2  OT    -0.834000       15.9994           0
+     306 WT1  867  TIP3 H1   HT     0.417000        1.0080           0
+     307 WT1  867  TIP3 H2   HT     0.417000        1.0080           0
+     308 WT1  887  TIP3 OH2  OT    -0.834000       15.9994           0
+     309 WT1  887  TIP3 H1   HT     0.417000        1.0080           0
+     310 WT1  887  TIP3 H2   HT     0.417000        1.0080           0
+     311 WT1  889  TIP3 OH2  OT    -0.834000       15.9994           0
+     312 WT1  889  TIP3 H1   HT     0.417000        1.0080           0
+     313 WT1  889  TIP3 H2   HT     0.417000        1.0080           0
+     314 WT1  906  TIP3 OH2  OT    -0.834000       15.9994           0
+     315 WT1  906  TIP3 H1   HT     0.417000        1.0080           0
+     316 WT1  906  TIP3 H2   HT     0.417000        1.0080           0
+     317 WT1  907  TIP3 OH2  OT    -0.834000       15.9994           0
+     318 WT1  907  TIP3 H1   HT     0.417000        1.0080           0
+     319 WT1  907  TIP3 H2   HT     0.417000        1.0080           0
+     320 WT1  908  TIP3 OH2  OT    -0.834000       15.9994           0
+     321 WT1  908  TIP3 H1   HT     0.417000        1.0080           0
+     322 WT1  908  TIP3 H2   HT     0.417000        1.0080           0
+     323 WT1  911  TIP3 OH2  OT    -0.834000       15.9994           0
+     324 WT1  911  TIP3 H1   HT     0.417000        1.0080           0
+     325 WT1  911  TIP3 H2   HT     0.417000        1.0080           0
+     326 WT1  912  TIP3 OH2  OT    -0.834000       15.9994           0
+     327 WT1  912  TIP3 H1   HT     0.417000        1.0080           0
+     328 WT1  912  TIP3 H2   HT     0.417000        1.0080           0
+     329 WT1  924  TIP3 OH2  OT    -0.834000       15.9994           0
+     330 WT1  924  TIP3 H1   HT     0.417000        1.0080           0
+     331 WT1  924  TIP3 H2   HT     0.417000        1.0080           0
+     332 WT1  927  TIP3 OH2  OT    -0.834000       15.9994           0
+     333 WT1  927  TIP3 H1   HT     0.417000        1.0080           0
+     334 WT1  927  TIP3 H2   HT     0.417000        1.0080           0
+     335 WT1  928  TIP3 OH2  OT    -0.834000       15.9994           0
+     336 WT1  928  TIP3 H1   HT     0.417000        1.0080           0
+     337 WT1  928  TIP3 H2   HT     0.417000        1.0080           0
+     338 WT1  929  TIP3 OH2  OT    -0.834000       15.9994           0
+     339 WT1  929  TIP3 H1   HT     0.417000        1.0080           0
+     340 WT1  929  TIP3 H2   HT     0.417000        1.0080           0
+     341 WT1  930  TIP3 OH2  OT    -0.834000       15.9994           0
+     342 WT1  930  TIP3 H1   HT     0.417000        1.0080           0
+     343 WT1  930  TIP3 H2   HT     0.417000        1.0080           0
+     344 WT1  932  TIP3 OH2  OT    -0.834000       15.9994           0
+     345 WT1  932  TIP3 H1   HT     0.417000        1.0080           0
+     346 WT1  932  TIP3 H2   HT     0.417000        1.0080           0
+     347 WT1  933  TIP3 OH2  OT    -0.834000       15.9994           0
+     348 WT1  933  TIP3 H1   HT     0.417000        1.0080           0
+     349 WT1  933  TIP3 H2   HT     0.417000        1.0080           0
+     350 WT1  936  TIP3 OH2  OT    -0.834000       15.9994           0
+     351 WT1  936  TIP3 H1   HT     0.417000        1.0080           0
+     352 WT1  936  TIP3 H2   HT     0.417000        1.0080           0
+     353 WT1  942  TIP3 OH2  OT    -0.834000       15.9994           0
+     354 WT1  942  TIP3 H1   HT     0.417000        1.0080           0
+     355 WT1  942  TIP3 H2   HT     0.417000        1.0080           0
+     356 WT1  947  TIP3 OH2  OT    -0.834000       15.9994           0
+     357 WT1  947  TIP3 H1   HT     0.417000        1.0080           0
+     358 WT1  947  TIP3 H2   HT     0.417000        1.0080           0
+     359 WT1  948  TIP3 OH2  OT    -0.834000       15.9994           0
+     360 WT1  948  TIP3 H1   HT     0.417000        1.0080           0
+     361 WT1  948  TIP3 H2   HT     0.417000        1.0080           0
+     362 WT1  949  TIP3 OH2  OT    -0.834000       15.9994           0
+     363 WT1  949  TIP3 H1   HT     0.417000        1.0080           0
+     364 WT1  949  TIP3 H2   HT     0.417000        1.0080           0
+     365 WT1  950  TIP3 OH2  OT    -0.834000       15.9994           0
+     366 WT1  950  TIP3 H1   HT     0.417000        1.0080           0
+     367 WT1  950  TIP3 H2   HT     0.417000        1.0080           0
+     368 WT1  951  TIP3 OH2  OT    -0.834000       15.9994           0
+     369 WT1  951  TIP3 H1   HT     0.417000        1.0080           0
+     370 WT1  951  TIP3 H2   HT     0.417000        1.0080           0
+     371 WT1  953  TIP3 OH2  OT    -0.834000       15.9994           0
+     372 WT1  953  TIP3 H1   HT     0.417000        1.0080           0
+     373 WT1  953  TIP3 H2   HT     0.417000        1.0080           0
+     374 WT1  964  TIP3 OH2  OT    -0.834000       15.9994           0
+     375 WT1  964  TIP3 H1   HT     0.417000        1.0080           0
+     376 WT1  964  TIP3 H2   HT     0.417000        1.0080           0
+     377 WT1  970  TIP3 OH2  OT    -0.834000       15.9994           0
+     378 WT1  970  TIP3 H1   HT     0.417000        1.0080           0
+     379 WT1  970  TIP3 H2   HT     0.417000        1.0080           0
+     380 WT1  972  TIP3 OH2  OT    -0.834000       15.9994           0
+     381 WT1  972  TIP3 H1   HT     0.417000        1.0080           0
+     382 WT1  972  TIP3 H2   HT     0.417000        1.0080           0
+     383 WT1  973  TIP3 OH2  OT    -0.834000       15.9994           0
+     384 WT1  973  TIP3 H1   HT     0.417000        1.0080           0
+     385 WT1  973  TIP3 H2   HT     0.417000        1.0080           0
+     386 WT1  974  TIP3 OH2  OT    -0.834000       15.9994           0
+     387 WT1  974  TIP3 H1   HT     0.417000        1.0080           0
+     388 WT1  974  TIP3 H2   HT     0.417000        1.0080           0
+     389 WT1  975  TIP3 OH2  OT    -0.834000       15.9994           0
+     390 WT1  975  TIP3 H1   HT     0.417000        1.0080           0
+     391 WT1  975  TIP3 H2   HT     0.417000        1.0080           0
+     392 WT1  977  TIP3 OH2  OT    -0.834000       15.9994           0
+     393 WT1  977  TIP3 H1   HT     0.417000        1.0080           0
+     394 WT1  977  TIP3 H2   HT     0.417000        1.0080           0
+     395 WT1  988  TIP3 OH2  OT    -0.834000       15.9994           0
+     396 WT1  988  TIP3 H1   HT     0.417000        1.0080           0
+     397 WT1  988  TIP3 H2   HT     0.417000        1.0080           0
+     398 WT1  992  TIP3 OH2  OT    -0.834000       15.9994           0
+     399 WT1  992  TIP3 H1   HT     0.417000        1.0080           0
+     400 WT1  992  TIP3 H2   HT     0.417000        1.0080           0
+     401 WT1  995  TIP3 OH2  OT    -0.834000       15.9994           0
+     402 WT1  995  TIP3 H1   HT     0.417000        1.0080           0
+     403 WT1  995  TIP3 H2   HT     0.417000        1.0080           0
+     404 WT1  996  TIP3 OH2  OT    -0.834000       15.9994           0
+     405 WT1  996  TIP3 H1   HT     0.417000        1.0080           0
+     406 WT1  996  TIP3 H2   HT     0.417000        1.0080           0
+     407 WT1  1007 TIP3 OH2  OT    -0.834000       15.9994           0
+     408 WT1  1007 TIP3 H1   HT     0.417000        1.0080           0
+     409 WT1  1007 TIP3 H2   HT     0.417000        1.0080           0
+     410 WT1  1011 TIP3 OH2  OT    -0.834000       15.9994           0
+     411 WT1  1011 TIP3 H1   HT     0.417000        1.0080           0
+     412 WT1  1011 TIP3 H2   HT     0.417000        1.0080           0
+     413 WT1  1013 TIP3 OH2  OT    -0.834000       15.9994           0
+     414 WT1  1013 TIP3 H1   HT     0.417000        1.0080           0
+     415 WT1  1013 TIP3 H2   HT     0.417000        1.0080           0
+     416 WT1  1014 TIP3 OH2  OT    -0.834000       15.9994           0
+     417 WT1  1014 TIP3 H1   HT     0.417000        1.0080           0
+     418 WT1  1014 TIP3 H2   HT     0.417000        1.0080           0
+     419 WT1  1015 TIP3 OH2  OT    -0.834000       15.9994           0
+     420 WT1  1015 TIP3 H1   HT     0.417000        1.0080           0
+     421 WT1  1015 TIP3 H2   HT     0.417000        1.0080           0
+     422 WT1  1018 TIP3 OH2  OT    -0.834000       15.9994           0
+     423 WT1  1018 TIP3 H1   HT     0.417000        1.0080           0
+     424 WT1  1018 TIP3 H2   HT     0.417000        1.0080           0
+     425 WT1  1027 TIP3 OH2  OT    -0.834000       15.9994           0
+     426 WT1  1027 TIP3 H1   HT     0.417000        1.0080           0
+     427 WT1  1027 TIP3 H2   HT     0.417000        1.0080           0
+     428 WT1  1032 TIP3 OH2  OT    -0.834000       15.9994           0
+     429 WT1  1032 TIP3 H1   HT     0.417000        1.0080           0
+     430 WT1  1032 TIP3 H2   HT     0.417000        1.0080           0
+     431 WT1  1033 TIP3 OH2  OT    -0.834000       15.9994           0
+     432 WT1  1033 TIP3 H1   HT     0.417000        1.0080           0
+     433 WT1  1033 TIP3 H2   HT     0.417000        1.0080           0
+     434 WT1  1040 TIP3 OH2  OT    -0.834000       15.9994           0
+     435 WT1  1040 TIP3 H1   HT     0.417000        1.0080           0
+     436 WT1  1040 TIP3 H2   HT     0.417000        1.0080           0
+     437 WT1  1053 TIP3 OH2  OT    -0.834000       15.9994           0
+     438 WT1  1053 TIP3 H1   HT     0.417000        1.0080           0
+     439 WT1  1053 TIP3 H2   HT     0.417000        1.0080           0
+     440 WT1  1054 TIP3 OH2  OT    -0.834000       15.9994           0
+     441 WT1  1054 TIP3 H1   HT     0.417000        1.0080           0
+     442 WT1  1054 TIP3 H2   HT     0.417000        1.0080           0
+     443 WT1  1058 TIP3 OH2  OT    -0.834000       15.9994           0
+     444 WT1  1058 TIP3 H1   HT     0.417000        1.0080           0
+     445 WT1  1058 TIP3 H2   HT     0.417000        1.0080           0
+     446 WT1  1059 TIP3 OH2  OT    -0.834000       15.9994           0
+     447 WT1  1059 TIP3 H1   HT     0.417000        1.0080           0
+     448 WT1  1059 TIP3 H2   HT     0.417000        1.0080           0
+     449 WT1  1080 TIP3 OH2  OT    -0.834000       15.9994           0
+     450 WT1  1080 TIP3 H1   HT     0.417000        1.0080           0
+     451 WT1  1080 TIP3 H2   HT     0.417000        1.0080           0
+     452 WT1  1100 TIP3 OH2  OT    -0.834000       15.9994           0
+     453 WT1  1100 TIP3 H1   HT     0.417000        1.0080           0
+     454 WT1  1100 TIP3 H2   HT     0.417000        1.0080           0
+     455 WT1  1112 TIP3 OH2  OT    -0.834000       15.9994           0
+     456 WT1  1112 TIP3 H1   HT     0.417000        1.0080           0
+     457 WT1  1112 TIP3 H2   HT     0.417000        1.0080           0
+     458 WT1  1115 TIP3 OH2  OT    -0.834000       15.9994           0
+     459 WT1  1115 TIP3 H1   HT     0.417000        1.0080           0
+     460 WT1  1115 TIP3 H2   HT     0.417000        1.0080           0
+     461 WT1  1117 TIP3 OH2  OT    -0.834000       15.9994           0
+     462 WT1  1117 TIP3 H1   HT     0.417000        1.0080           0
+     463 WT1  1117 TIP3 H2   HT     0.417000        1.0080           0
+     464 WT1  1118 TIP3 OH2  OT    -0.834000       15.9994           0
+     465 WT1  1118 TIP3 H1   HT     0.417000        1.0080           0
+     466 WT1  1118 TIP3 H2   HT     0.417000        1.0080           0
+     467 WT1  1272 TIP3 OH2  OT    -0.834000       15.9994           0
+     468 WT1  1272 TIP3 H1   HT     0.417000        1.0080           0
+     469 WT1  1272 TIP3 H2   HT     0.417000        1.0080           0
+     470 WT1  1301 TIP3 OH2  OT    -0.834000       15.9994           0
+     471 WT1  1301 TIP3 H1   HT     0.417000        1.0080           0
+     472 WT1  1301 TIP3 H2   HT     0.417000        1.0080           0
+     473 WT1  1307 TIP3 OH2  OT    -0.834000       15.9994           0
+     474 WT1  1307 TIP3 H1   HT     0.417000        1.0080           0
+     475 WT1  1307 TIP3 H2   HT     0.417000        1.0080           0
+     476 WT1  1308 TIP3 OH2  OT    -0.834000       15.9994           0
+     477 WT1  1308 TIP3 H1   HT     0.417000        1.0080           0
+     478 WT1  1308 TIP3 H2   HT     0.417000        1.0080           0
+     479 WT1  1313 TIP3 OH2  OT    -0.834000       15.9994           0
+     480 WT1  1313 TIP3 H1   HT     0.417000        1.0080           0
+     481 WT1  1313 TIP3 H2   HT     0.417000        1.0080           0
+     482 WT1  1326 TIP3 OH2  OT    -0.834000       15.9994           0
+     483 WT1  1326 TIP3 H1   HT     0.417000        1.0080           0
+     484 WT1  1326 TIP3 H2   HT     0.417000        1.0080           0
+     485 WT1  1327 TIP3 OH2  OT    -0.834000       15.9994           0
+     486 WT1  1327 TIP3 H1   HT     0.417000        1.0080           0
+     487 WT1  1327 TIP3 H2   HT     0.417000        1.0080           0
+     488 WT1  1328 TIP3 OH2  OT    -0.834000       15.9994           0
+     489 WT1  1328 TIP3 H1   HT     0.417000        1.0080           0
+     490 WT1  1328 TIP3 H2   HT     0.417000        1.0080           0
+     491 WT1  1329 TIP3 OH2  OT    -0.834000       15.9994           0
+     492 WT1  1329 TIP3 H1   HT     0.417000        1.0080           0
+     493 WT1  1329 TIP3 H2   HT     0.417000        1.0080           0
+     494 WT1  1330 TIP3 OH2  OT    -0.834000       15.9994           0
+     495 WT1  1330 TIP3 H1   HT     0.417000        1.0080           0
+     496 WT1  1330 TIP3 H2   HT     0.417000        1.0080           0
+     497 WT1  1333 TIP3 OH2  OT    -0.834000       15.9994           0
+     498 WT1  1333 TIP3 H1   HT     0.417000        1.0080           0
+     499 WT1  1333 TIP3 H2   HT     0.417000        1.0080           0
+     500 WT1  1344 TIP3 OH2  OT    -0.834000       15.9994           0
+     501 WT1  1344 TIP3 H1   HT     0.417000        1.0080           0
+     502 WT1  1344 TIP3 H2   HT     0.417000        1.0080           0
+     503 WT1  1346 TIP3 OH2  OT    -0.834000       15.9994           0
+     504 WT1  1346 TIP3 H1   HT     0.417000        1.0080           0
+     505 WT1  1346 TIP3 H2   HT     0.417000        1.0080           0
+     506 WT1  1347 TIP3 OH2  OT    -0.834000       15.9994           0
+     507 WT1  1347 TIP3 H1   HT     0.417000        1.0080           0
+     508 WT1  1347 TIP3 H2   HT     0.417000        1.0080           0
+     509 WT1  1349 TIP3 OH2  OT    -0.834000       15.9994           0
+     510 WT1  1349 TIP3 H1   HT     0.417000        1.0080           0
+     511 WT1  1349 TIP3 H2   HT     0.417000        1.0080           0
+     512 WT1  1352 TIP3 OH2  OT    -0.834000       15.9994           0
+     513 WT1  1352 TIP3 H1   HT     0.417000        1.0080           0
+     514 WT1  1352 TIP3 H2   HT     0.417000        1.0080           0
+     515 WT1  1354 TIP3 OH2  OT    -0.834000       15.9994           0
+     516 WT1  1354 TIP3 H1   HT     0.417000        1.0080           0
+     517 WT1  1354 TIP3 H2   HT     0.417000        1.0080           0
+     518 WT1  1355 TIP3 OH2  OT    -0.834000       15.9994           0
+     519 WT1  1355 TIP3 H1   HT     0.417000        1.0080           0
+     520 WT1  1355 TIP3 H2   HT     0.417000        1.0080           0
+     521 WT1  1356 TIP3 OH2  OT    -0.834000       15.9994           0
+     522 WT1  1356 TIP3 H1   HT     0.417000        1.0080           0
+     523 WT1  1356 TIP3 H2   HT     0.417000        1.0080           0
+     524 WT1  1367 TIP3 OH2  OT    -0.834000       15.9994           0
+     525 WT1  1367 TIP3 H1   HT     0.417000        1.0080           0
+     526 WT1  1367 TIP3 H2   HT     0.417000        1.0080           0
+     527 WT1  1368 TIP3 OH2  OT    -0.834000       15.9994           0
+     528 WT1  1368 TIP3 H1   HT     0.417000        1.0080           0
+     529 WT1  1368 TIP3 H2   HT     0.417000        1.0080           0
+     530 WT1  1370 TIP3 OH2  OT    -0.834000       15.9994           0
+     531 WT1  1370 TIP3 H1   HT     0.417000        1.0080           0
+     532 WT1  1370 TIP3 H2   HT     0.417000        1.0080           0
+     533 WT1  1371 TIP3 OH2  OT    -0.834000       15.9994           0
+     534 WT1  1371 TIP3 H1   HT     0.417000        1.0080           0
+     535 WT1  1371 TIP3 H2   HT     0.417000        1.0080           0
+     536 WT1  1372 TIP3 OH2  OT    -0.834000       15.9994           0
+     537 WT1  1372 TIP3 H1   HT     0.417000        1.0080           0
+     538 WT1  1372 TIP3 H2   HT     0.417000        1.0080           0
+     539 WT1  1374 TIP3 OH2  OT    -0.834000       15.9994           0
+     540 WT1  1374 TIP3 H1   HT     0.417000        1.0080           0
+     541 WT1  1374 TIP3 H2   HT     0.417000        1.0080           0
+     542 WT1  1376 TIP3 OH2  OT    -0.834000       15.9994           0
+     543 WT1  1376 TIP3 H1   HT     0.417000        1.0080           0
+     544 WT1  1376 TIP3 H2   HT     0.417000        1.0080           0
+     545 WT1  1387 TIP3 OH2  OT    -0.834000       15.9994           0
+     546 WT1  1387 TIP3 H1   HT     0.417000        1.0080           0
+     547 WT1  1387 TIP3 H2   HT     0.417000        1.0080           0
+     548 WT1  1388 TIP3 OH2  OT    -0.834000       15.9994           0
+     549 WT1  1388 TIP3 H1   HT     0.417000        1.0080           0
+     550 WT1  1388 TIP3 H2   HT     0.417000        1.0080           0
+     551 WT1  1389 TIP3 OH2  OT    -0.834000       15.9994           0
+     552 WT1  1389 TIP3 H1   HT     0.417000        1.0080           0
+     553 WT1  1389 TIP3 H2   HT     0.417000        1.0080           0
+     554 WT1  1408 TIP3 OH2  OT    -0.834000       15.9994           0
+     555 WT1  1408 TIP3 H1   HT     0.417000        1.0080           0
+     556 WT1  1408 TIP3 H2   HT     0.417000        1.0080           0
+     557 WT1  1411 TIP3 OH2  OT    -0.834000       15.9994           0
+     558 WT1  1411 TIP3 H1   HT     0.417000        1.0080           0
+     559 WT1  1411 TIP3 H2   HT     0.417000        1.0080           0
+     560 WT1  1412 TIP3 OH2  OT    -0.834000       15.9994           0
+     561 WT1  1412 TIP3 H1   HT     0.417000        1.0080           0
+     562 WT1  1412 TIP3 H2   HT     0.417000        1.0080           0
+     563 WT1  1413 TIP3 OH2  OT    -0.834000       15.9994           0
+     564 WT1  1413 TIP3 H1   HT     0.417000        1.0080           0
+     565 WT1  1413 TIP3 H2   HT     0.417000        1.0080           0
+     566 WT1  1414 TIP3 OH2  OT    -0.834000       15.9994           0
+     567 WT1  1414 TIP3 H1   HT     0.417000        1.0080           0
+     568 WT1  1414 TIP3 H2   HT     0.417000        1.0080           0
+     569 WT1  1415 TIP3 OH2  OT    -0.834000       15.9994           0
+     570 WT1  1415 TIP3 H1   HT     0.417000        1.0080           0
+     571 WT1  1415 TIP3 H2   HT     0.417000        1.0080           0
+     572 WT1  1416 TIP3 OH2  OT    -0.834000       15.9994           0
+     573 WT1  1416 TIP3 H1   HT     0.417000        1.0080           0
+     574 WT1  1416 TIP3 H2   HT     0.417000        1.0080           0
+     575 WT1  1417 TIP3 OH2  OT    -0.834000       15.9994           0
+     576 WT1  1417 TIP3 H1   HT     0.417000        1.0080           0
+     577 WT1  1417 TIP3 H2   HT     0.417000        1.0080           0
+     578 WT1  1418 TIP3 OH2  OT    -0.834000       15.9994           0
+     579 WT1  1418 TIP3 H1   HT     0.417000        1.0080           0
+     580 WT1  1418 TIP3 H2   HT     0.417000        1.0080           0
+     581 WT1  1428 TIP3 OH2  OT    -0.834000       15.9994           0
+     582 WT1  1428 TIP3 H1   HT     0.417000        1.0080           0
+     583 WT1  1428 TIP3 H2   HT     0.417000        1.0080           0
+     584 WT1  1429 TIP3 OH2  OT    -0.834000       15.9994           0
+     585 WT1  1429 TIP3 H1   HT     0.417000        1.0080           0
+     586 WT1  1429 TIP3 H2   HT     0.417000        1.0080           0
+     587 WT1  1430 TIP3 OH2  OT    -0.834000       15.9994           0
+     588 WT1  1430 TIP3 H1   HT     0.417000        1.0080           0
+     589 WT1  1430 TIP3 H2   HT     0.417000        1.0080           0
+     590 WT1  1431 TIP3 OH2  OT    -0.834000       15.9994           0
+     591 WT1  1431 TIP3 H1   HT     0.417000        1.0080           0
+     592 WT1  1431 TIP3 H2   HT     0.417000        1.0080           0
+     593 WT1  1433 TIP3 OH2  OT    -0.834000       15.9994           0
+     594 WT1  1433 TIP3 H1   HT     0.417000        1.0080           0
+     595 WT1  1433 TIP3 H2   HT     0.417000        1.0080           0
+     596 WT1  1435 TIP3 OH2  OT    -0.834000       15.9994           0
+     597 WT1  1435 TIP3 H1   HT     0.417000        1.0080           0
+     598 WT1  1435 TIP3 H2   HT     0.417000        1.0080           0
+     599 WT1  1437 TIP3 OH2  OT    -0.834000       15.9994           0
+     600 WT1  1437 TIP3 H1   HT     0.417000        1.0080           0
+     601 WT1  1437 TIP3 H2   HT     0.417000        1.0080           0
+     602 WT1  1440 TIP3 OH2  OT    -0.834000       15.9994           0
+     603 WT1  1440 TIP3 H1   HT     0.417000        1.0080           0
+     604 WT1  1440 TIP3 H2   HT     0.417000        1.0080           0
+     605 WT1  1442 TIP3 OH2  OT    -0.834000       15.9994           0
+     606 WT1  1442 TIP3 H1   HT     0.417000        1.0080           0
+     607 WT1  1442 TIP3 H2   HT     0.417000        1.0080           0
+     608 WT1  1450 TIP3 OH2  OT    -0.834000       15.9994           0
+     609 WT1  1450 TIP3 H1   HT     0.417000        1.0080           0
+     610 WT1  1450 TIP3 H2   HT     0.417000        1.0080           0
+     611 WT1  1451 TIP3 OH2  OT    -0.834000       15.9994           0
+     612 WT1  1451 TIP3 H1   HT     0.417000        1.0080           0
+     613 WT1  1451 TIP3 H2   HT     0.417000        1.0080           0
+     614 WT1  1453 TIP3 OH2  OT    -0.834000       15.9994           0
+     615 WT1  1453 TIP3 H1   HT     0.417000        1.0080           0
+     616 WT1  1453 TIP3 H2   HT     0.417000        1.0080           0
+     617 WT1  1454 TIP3 OH2  OT    -0.834000       15.9994           0
+     618 WT1  1454 TIP3 H1   HT     0.417000        1.0080           0
+     619 WT1  1454 TIP3 H2   HT     0.417000        1.0080           0
+     620 WT1  1455 TIP3 OH2  OT    -0.834000       15.9994           0
+     621 WT1  1455 TIP3 H1   HT     0.417000        1.0080           0
+     622 WT1  1455 TIP3 H2   HT     0.417000        1.0080           0
+     623 WT1  1457 TIP3 OH2  OT    -0.834000       15.9994           0
+     624 WT1  1457 TIP3 H1   HT     0.417000        1.0080           0
+     625 WT1  1457 TIP3 H2   HT     0.417000        1.0080           0
+     626 WT1  1458 TIP3 OH2  OT    -0.834000       15.9994           0
+     627 WT1  1458 TIP3 H1   HT     0.417000        1.0080           0
+     628 WT1  1458 TIP3 H2   HT     0.417000        1.0080           0
+     629 WT1  1471 TIP3 OH2  OT    -0.834000       15.9994           0
+     630 WT1  1471 TIP3 H1   HT     0.417000        1.0080           0
+     631 WT1  1471 TIP3 H2   HT     0.417000        1.0080           0
+     632 WT1  1474 TIP3 OH2  OT    -0.834000       15.9994           0
+     633 WT1  1474 TIP3 H1   HT     0.417000        1.0080           0
+     634 WT1  1474 TIP3 H2   HT     0.417000        1.0080           0
+     635 WT1  1475 TIP3 OH2  OT    -0.834000       15.9994           0
+     636 WT1  1475 TIP3 H1   HT     0.417000        1.0080           0
+     637 WT1  1475 TIP3 H2   HT     0.417000        1.0080           0
+     638 WT1  1478 TIP3 OH2  OT    -0.834000       15.9994           0
+     639 WT1  1478 TIP3 H1   HT     0.417000        1.0080           0
+     640 WT1  1478 TIP3 H2   HT     0.417000        1.0080           0
+     641 WT1  1480 TIP3 OH2  OT    -0.834000       15.9994           0
+     642 WT1  1480 TIP3 H1   HT     0.417000        1.0080           0
+     643 WT1  1480 TIP3 H2   HT     0.417000        1.0080           0
+     644 WT1  1493 TIP3 OH2  OT    -0.834000       15.9994           0
+     645 WT1  1493 TIP3 H1   HT     0.417000        1.0080           0
+     646 WT1  1493 TIP3 H2   HT     0.417000        1.0080           0
+     647 WT1  1494 TIP3 OH2  OT    -0.834000       15.9994           0
+     648 WT1  1494 TIP3 H1   HT     0.417000        1.0080           0
+     649 WT1  1494 TIP3 H2   HT     0.417000        1.0080           0
+     650 WT1  1497 TIP3 OH2  OT    -0.834000       15.9994           0
+     651 WT1  1497 TIP3 H1   HT     0.417000        1.0080           0
+     652 WT1  1497 TIP3 H2   HT     0.417000        1.0080           0
+     653 WT1  1499 TIP3 OH2  OT    -0.834000       15.9994           0
+     654 WT1  1499 TIP3 H1   HT     0.417000        1.0080           0
+     655 WT1  1499 TIP3 H2   HT     0.417000        1.0080           0
+     656 WT1  1515 TIP3 OH2  OT    -0.834000       15.9994           0
+     657 WT1  1515 TIP3 H1   HT     0.417000        1.0080           0
+     658 WT1  1515 TIP3 H2   HT     0.417000        1.0080           0
+     659 WT1  1518 TIP3 OH2  OT    -0.834000       15.9994           0
+     660 WT1  1518 TIP3 H1   HT     0.417000        1.0080           0
+     661 WT1  1518 TIP3 H2   HT     0.417000        1.0080           0
+     662 WT1  1532 TIP3 OH2  OT    -0.834000       15.9994           0
+     663 WT1  1532 TIP3 H1   HT     0.417000        1.0080           0
+     664 WT1  1532 TIP3 H2   HT     0.417000        1.0080           0
+     665 WT1  1542 TIP3 OH2  OT    -0.834000       15.9994           0
+     666 WT1  1542 TIP3 H1   HT     0.417000        1.0080           0
+     667 WT1  1542 TIP3 H2   HT     0.417000        1.0080           0
+     668 WT1  1559 TIP3 OH2  OT    -0.834000       15.9994           0
+     669 WT1  1559 TIP3 H1   HT     0.417000        1.0080           0
+     670 WT1  1559 TIP3 H2   HT     0.417000        1.0080           0
+     671 WT1  1611 TIP3 OH2  OT    -0.834000       15.9994           0
+     672 WT1  1611 TIP3 H1   HT     0.417000        1.0080           0
+     673 WT1  1611 TIP3 H2   HT     0.417000        1.0080           0
+     674 WT1  1707 TIP3 OH2  OT    -0.834000       15.9994           0
+     675 WT1  1707 TIP3 H1   HT     0.417000        1.0080           0
+     676 WT1  1707 TIP3 H2   HT     0.417000        1.0080           0
+     677 WT1  1723 TIP3 OH2  OT    -0.834000       15.9994           0
+     678 WT1  1723 TIP3 H1   HT     0.417000        1.0080           0
+     679 WT1  1723 TIP3 H2   HT     0.417000        1.0080           0
+     680 WT1  1725 TIP3 OH2  OT    -0.834000       15.9994           0
+     681 WT1  1725 TIP3 H1   HT     0.417000        1.0080           0
+     682 WT1  1725 TIP3 H2   HT     0.417000        1.0080           0
+     683 WT1  1727 TIP3 OH2  OT    -0.834000       15.9994           0
+     684 WT1  1727 TIP3 H1   HT     0.417000        1.0080           0
+     685 WT1  1727 TIP3 H2   HT     0.417000        1.0080           0
+     686 WT1  1729 TIP3 OH2  OT    -0.834000       15.9994           0
+     687 WT1  1729 TIP3 H1   HT     0.417000        1.0080           0
+     688 WT1  1729 TIP3 H2   HT     0.417000        1.0080           0
+     689 WT1  1730 TIP3 OH2  OT    -0.834000       15.9994           0
+     690 WT1  1730 TIP3 H1   HT     0.417000        1.0080           0
+     691 WT1  1730 TIP3 H2   HT     0.417000        1.0080           0
+     692 WT1  1733 TIP3 OH2  OT    -0.834000       15.9994           0
+     693 WT1  1733 TIP3 H1   HT     0.417000        1.0080           0
+     694 WT1  1733 TIP3 H2   HT     0.417000        1.0080           0
+     695 WT1  1744 TIP3 OH2  OT    -0.834000       15.9994           0
+     696 WT1  1744 TIP3 H1   HT     0.417000        1.0080           0
+     697 WT1  1744 TIP3 H2   HT     0.417000        1.0080           0
+     698 WT1  1746 TIP3 OH2  OT    -0.834000       15.9994           0
+     699 WT1  1746 TIP3 H1   HT     0.417000        1.0080           0
+     700 WT1  1746 TIP3 H2   HT     0.417000        1.0080           0
+     701 WT1  1750 TIP3 OH2  OT    -0.834000       15.9994           0
+     702 WT1  1750 TIP3 H1   HT     0.417000        1.0080           0
+     703 WT1  1750 TIP3 H2   HT     0.417000        1.0080           0
+     704 WT1  1752 TIP3 OH2  OT    -0.834000       15.9994           0
+     705 WT1  1752 TIP3 H1   HT     0.417000        1.0080           0
+     706 WT1  1752 TIP3 H2   HT     0.417000        1.0080           0
+     707 WT1  1757 TIP3 OH2  OT    -0.834000       15.9994           0
+     708 WT1  1757 TIP3 H1   HT     0.417000        1.0080           0
+     709 WT1  1757 TIP3 H2   HT     0.417000        1.0080           0
+     710 WT1  1764 TIP3 OH2  OT    -0.834000       15.9994           0
+     711 WT1  1764 TIP3 H1   HT     0.417000        1.0080           0
+     712 WT1  1764 TIP3 H2   HT     0.417000        1.0080           0
+     713 WT1  1766 TIP3 OH2  OT    -0.834000       15.9994           0
+     714 WT1  1766 TIP3 H1   HT     0.417000        1.0080           0
+     715 WT1  1766 TIP3 H2   HT     0.417000        1.0080           0
+     716 WT1  1771 TIP3 OH2  OT    -0.834000       15.9994           0
+     717 WT1  1771 TIP3 H1   HT     0.417000        1.0080           0
+     718 WT1  1771 TIP3 H2   HT     0.417000        1.0080           0
+     719 WT1  1773 TIP3 OH2  OT    -0.834000       15.9994           0
+     720 WT1  1773 TIP3 H1   HT     0.417000        1.0080           0
+     721 WT1  1773 TIP3 H2   HT     0.417000        1.0080           0
+     722 WT1  1775 TIP3 OH2  OT    -0.834000       15.9994           0
+     723 WT1  1775 TIP3 H1   HT     0.417000        1.0080           0
+     724 WT1  1775 TIP3 H2   HT     0.417000        1.0080           0
+     725 WT1  1788 TIP3 OH2  OT    -0.834000       15.9994           0
+     726 WT1  1788 TIP3 H1   HT     0.417000        1.0080           0
+     727 WT1  1788 TIP3 H2   HT     0.417000        1.0080           0
+     728 WT1  1789 TIP3 OH2  OT    -0.834000       15.9994           0
+     729 WT1  1789 TIP3 H1   HT     0.417000        1.0080           0
+     730 WT1  1789 TIP3 H2   HT     0.417000        1.0080           0
+     731 WT1  1790 TIP3 OH2  OT    -0.834000       15.9994           0
+     732 WT1  1790 TIP3 H1   HT     0.417000        1.0080           0
+     733 WT1  1790 TIP3 H2   HT     0.417000        1.0080           0
+     734 WT1  1794 TIP3 OH2  OT    -0.834000       15.9994           0
+     735 WT1  1794 TIP3 H1   HT     0.417000        1.0080           0
+     736 WT1  1794 TIP3 H2   HT     0.417000        1.0080           0
+     737 WT1  1795 TIP3 OH2  OT    -0.834000       15.9994           0
+     738 WT1  1795 TIP3 H1   HT     0.417000        1.0080           0
+     739 WT1  1795 TIP3 H2   HT     0.417000        1.0080           0
+     740 WT1  1796 TIP3 OH2  OT    -0.834000       15.9994           0
+     741 WT1  1796 TIP3 H1   HT     0.417000        1.0080           0
+     742 WT1  1796 TIP3 H2   HT     0.417000        1.0080           0
+     743 WT1  1808 TIP3 OH2  OT    -0.834000       15.9994           0
+     744 WT1  1808 TIP3 H1   HT     0.417000        1.0080           0
+     745 WT1  1808 TIP3 H2   HT     0.417000        1.0080           0
+     746 WT1  1813 TIP3 OH2  OT    -0.834000       15.9994           0
+     747 WT1  1813 TIP3 H1   HT     0.417000        1.0080           0
+     748 WT1  1813 TIP3 H2   HT     0.417000        1.0080           0
+     749 WT1  1814 TIP3 OH2  OT    -0.834000       15.9994           0
+     750 WT1  1814 TIP3 H1   HT     0.417000        1.0080           0
+     751 WT1  1814 TIP3 H2   HT     0.417000        1.0080           0
+     752 WT1  1815 TIP3 OH2  OT    -0.834000       15.9994           0
+     753 WT1  1815 TIP3 H1   HT     0.417000        1.0080           0
+     754 WT1  1815 TIP3 H2   HT     0.417000        1.0080           0
+     755 WT1  1816 TIP3 OH2  OT    -0.834000       15.9994           0
+     756 WT1  1816 TIP3 H1   HT     0.417000        1.0080           0
+     757 WT1  1816 TIP3 H2   HT     0.417000        1.0080           0
+     758 WT1  1824 TIP3 OH2  OT    -0.834000       15.9994           0
+     759 WT1  1824 TIP3 H1   HT     0.417000        1.0080           0
+     760 WT1  1824 TIP3 H2   HT     0.417000        1.0080           0
+     761 WT1  1829 TIP3 OH2  OT    -0.834000       15.9994           0
+     762 WT1  1829 TIP3 H1   HT     0.417000        1.0080           0
+     763 WT1  1829 TIP3 H2   HT     0.417000        1.0080           0
+     764 WT1  1830 TIP3 OH2  OT    -0.834000       15.9994           0
+     765 WT1  1830 TIP3 H1   HT     0.417000        1.0080           0
+     766 WT1  1830 TIP3 H2   HT     0.417000        1.0080           0
+     767 WT1  1831 TIP3 OH2  OT    -0.834000       15.9994           0
+     768 WT1  1831 TIP3 H1   HT     0.417000        1.0080           0
+     769 WT1  1831 TIP3 H2   HT     0.417000        1.0080           0
+     770 WT1  1832 TIP3 OH2  OT    -0.834000       15.9994           0
+     771 WT1  1832 TIP3 H1   HT     0.417000        1.0080           0
+     772 WT1  1832 TIP3 H2   HT     0.417000        1.0080           0
+     773 WT1  1835 TIP3 OH2  OT    -0.834000       15.9994           0
+     774 WT1  1835 TIP3 H1   HT     0.417000        1.0080           0
+     775 WT1  1835 TIP3 H2   HT     0.417000        1.0080           0
+     776 WT1  1836 TIP3 OH2  OT    -0.834000       15.9994           0
+     777 WT1  1836 TIP3 H1   HT     0.417000        1.0080           0
+     778 WT1  1836 TIP3 H2   HT     0.417000        1.0080           0
+     779 WT1  1837 TIP3 OH2  OT    -0.834000       15.9994           0
+     780 WT1  1837 TIP3 H1   HT     0.417000        1.0080           0
+     781 WT1  1837 TIP3 H2   HT     0.417000        1.0080           0
+     782 WT1  1838 TIP3 OH2  OT    -0.834000       15.9994           0
+     783 WT1  1838 TIP3 H1   HT     0.417000        1.0080           0
+     784 WT1  1838 TIP3 H2   HT     0.417000        1.0080           0
+     785 WT1  1850 TIP3 OH2  OT    -0.834000       15.9994           0
+     786 WT1  1850 TIP3 H1   HT     0.417000        1.0080           0
+     787 WT1  1850 TIP3 H2   HT     0.417000        1.0080           0
+     788 WT1  1851 TIP3 OH2  OT    -0.834000       15.9994           0
+     789 WT1  1851 TIP3 H1   HT     0.417000        1.0080           0
+     790 WT1  1851 TIP3 H2   HT     0.417000        1.0080           0
+     791 WT1  1852 TIP3 OH2  OT    -0.834000       15.9994           0
+     792 WT1  1852 TIP3 H1   HT     0.417000        1.0080           0
+     793 WT1  1852 TIP3 H2   HT     0.417000        1.0080           0
+     794 WT1  1853 TIP3 OH2  OT    -0.834000       15.9994           0
+     795 WT1  1853 TIP3 H1   HT     0.417000        1.0080           0
+     796 WT1  1853 TIP3 H2   HT     0.417000        1.0080           0
+     797 WT1  1854 TIP3 OH2  OT    -0.834000       15.9994           0
+     798 WT1  1854 TIP3 H1   HT     0.417000        1.0080           0
+     799 WT1  1854 TIP3 H2   HT     0.417000        1.0080           0
+     800 WT1  1856 TIP3 OH2  OT    -0.834000       15.9994           0
+     801 WT1  1856 TIP3 H1   HT     0.417000        1.0080           0
+     802 WT1  1856 TIP3 H2   HT     0.417000        1.0080           0
+     803 WT1  1860 TIP3 OH2  OT    -0.834000       15.9994           0
+     804 WT1  1860 TIP3 H1   HT     0.417000        1.0080           0
+     805 WT1  1860 TIP3 H2   HT     0.417000        1.0080           0
+     806 WT1  1861 TIP3 OH2  OT    -0.834000       15.9994           0
+     807 WT1  1861 TIP3 H1   HT     0.417000        1.0080           0
+     808 WT1  1861 TIP3 H2   HT     0.417000        1.0080           0
+     809 WT1  1871 TIP3 OH2  OT    -0.834000       15.9994           0
+     810 WT1  1871 TIP3 H1   HT     0.417000        1.0080           0
+     811 WT1  1871 TIP3 H2   HT     0.417000        1.0080           0
+     812 WT1  1873 TIP3 OH2  OT    -0.834000       15.9994           0
+     813 WT1  1873 TIP3 H1   HT     0.417000        1.0080           0
+     814 WT1  1873 TIP3 H2   HT     0.417000        1.0080           0
+     815 WT1  1874 TIP3 OH2  OT    -0.834000       15.9994           0
+     816 WT1  1874 TIP3 H1   HT     0.417000        1.0080           0
+     817 WT1  1874 TIP3 H2   HT     0.417000        1.0080           0
+     818 WT1  1875 TIP3 OH2  OT    -0.834000       15.9994           0
+     819 WT1  1875 TIP3 H1   HT     0.417000        1.0080           0
+     820 WT1  1875 TIP3 H2   HT     0.417000        1.0080           0
+     821 WT1  1878 TIP3 OH2  OT    -0.834000       15.9994           0
+     822 WT1  1878 TIP3 H1   HT     0.417000        1.0080           0
+     823 WT1  1878 TIP3 H2   HT     0.417000        1.0080           0
+     824 WT1  1881 TIP3 OH2  OT    -0.834000       15.9994           0
+     825 WT1  1881 TIP3 H1   HT     0.417000        1.0080           0
+     826 WT1  1881 TIP3 H2   HT     0.417000        1.0080           0
+     827 WT1  1885 TIP3 OH2  OT    -0.834000       15.9994           0
+     828 WT1  1885 TIP3 H1   HT     0.417000        1.0080           0
+     829 WT1  1885 TIP3 H2   HT     0.417000        1.0080           0
+     830 WT1  1895 TIP3 OH2  OT    -0.834000       15.9994           0
+     831 WT1  1895 TIP3 H1   HT     0.417000        1.0080           0
+     832 WT1  1895 TIP3 H2   HT     0.417000        1.0080           0
+     833 WT1  1896 TIP3 OH2  OT    -0.834000       15.9994           0
+     834 WT1  1896 TIP3 H1   HT     0.417000        1.0080           0
+     835 WT1  1896 TIP3 H2   HT     0.417000        1.0080           0
+     836 WT1  1897 TIP3 OH2  OT    -0.834000       15.9994           0
+     837 WT1  1897 TIP3 H1   HT     0.417000        1.0080           0
+     838 WT1  1897 TIP3 H2   HT     0.417000        1.0080           0
+     839 WT1  1898 TIP3 OH2  OT    -0.834000       15.9994           0
+     840 WT1  1898 TIP3 H1   HT     0.417000        1.0080           0
+     841 WT1  1898 TIP3 H2   HT     0.417000        1.0080           0
+     842 WT1  1900 TIP3 OH2  OT    -0.834000       15.9994           0
+     843 WT1  1900 TIP3 H1   HT     0.417000        1.0080           0
+     844 WT1  1900 TIP3 H2   HT     0.417000        1.0080           0
+     845 WT1  1911 TIP3 OH2  OT    -0.834000       15.9994           0
+     846 WT1  1911 TIP3 H1   HT     0.417000        1.0080           0
+     847 WT1  1911 TIP3 H2   HT     0.417000        1.0080           0
+     848 WT1  1919 TIP3 OH2  OT    -0.834000       15.9994           0
+     849 WT1  1919 TIP3 H1   HT     0.417000        1.0080           0
+     850 WT1  1919 TIP3 H2   HT     0.417000        1.0080           0
+     851 WT1  1935 TIP3 OH2  OT    -0.834000       15.9994           0
+     852 WT1  1935 TIP3 H1   HT     0.417000        1.0080           0
+     853 WT1  1935 TIP3 H2   HT     0.417000        1.0080           0
+     854 WT1  1936 TIP3 OH2  OT    -0.834000       15.9994           0
+     855 WT1  1936 TIP3 H1   HT     0.417000        1.0080           0
+     856 WT1  1936 TIP3 H2   HT     0.417000        1.0080           0
+     857 WT1  1938 TIP3 OH2  OT    -0.834000       15.9994           0
+     858 WT1  1938 TIP3 H1   HT     0.417000        1.0080           0
+     859 WT1  1938 TIP3 H2   HT     0.417000        1.0080           0
+     860 WT1  1952 TIP3 OH2  OT    -0.834000       15.9994           0
+     861 WT1  1952 TIP3 H1   HT     0.417000        1.0080           0
+     862 WT1  1952 TIP3 H2   HT     0.417000        1.0080           0
+     863 WT1  1955 TIP3 OH2  OT    -0.834000       15.9994           0
+     864 WT1  1955 TIP3 H1   HT     0.417000        1.0080           0
+     865 WT1  1955 TIP3 H2   HT     0.417000        1.0080           0
+     866 WT1  1961 TIP3 OH2  OT    -0.834000       15.9994           0
+     867 WT1  1961 TIP3 H1   HT     0.417000        1.0080           0
+     868 WT1  1961 TIP3 H2   HT     0.417000        1.0080           0
+     869 WT1  1977 TIP3 OH2  OT    -0.834000       15.9994           0
+     870 WT1  1977 TIP3 H1   HT     0.417000        1.0080           0
+     871 WT1  1977 TIP3 H2   HT     0.417000        1.0080           0
+     872 WT1  1987 TIP3 OH2  OT    -0.834000       15.9994           0
+     873 WT1  1987 TIP3 H1   HT     0.417000        1.0080           0
+     874 WT1  1987 TIP3 H2   HT     0.417000        1.0080           0
+     875 WT1  2123 TIP3 OH2  OT    -0.834000       15.9994           0
+     876 WT1  2123 TIP3 H1   HT     0.417000        1.0080           0
+     877 WT1  2123 TIP3 H2   HT     0.417000        1.0080           0
+     878 WT1  2127 TIP3 OH2  OT    -0.834000       15.9994           0
+     879 WT1  2127 TIP3 H1   HT     0.417000        1.0080           0
+     880 WT1  2127 TIP3 H2   HT     0.417000        1.0080           0
+     881 WT1  2147 TIP3 OH2  OT    -0.834000       15.9994           0
+     882 WT1  2147 TIP3 H1   HT     0.417000        1.0080           0
+     883 WT1  2147 TIP3 H2   HT     0.417000        1.0080           0
+     884 WT1  2163 TIP3 OH2  OT    -0.834000       15.9994           0
+     885 WT1  2163 TIP3 H1   HT     0.417000        1.0080           0
+     886 WT1  2163 TIP3 H2   HT     0.417000        1.0080           0
+     887 WT1  2165 TIP3 OH2  OT    -0.834000       15.9994           0
+     888 WT1  2165 TIP3 H1   HT     0.417000        1.0080           0
+     889 WT1  2165 TIP3 H2   HT     0.417000        1.0080           0
+     890 WT1  2167 TIP3 OH2  OT    -0.834000       15.9994           0
+     891 WT1  2167 TIP3 H1   HT     0.417000        1.0080           0
+     892 WT1  2167 TIP3 H2   HT     0.417000        1.0080           0
+     893 WT1  2172 TIP3 OH2  OT    -0.834000       15.9994           0
+     894 WT1  2172 TIP3 H1   HT     0.417000        1.0080           0
+     895 WT1  2172 TIP3 H2   HT     0.417000        1.0080           0
+     896 WT1  2185 TIP3 OH2  OT    -0.834000       15.9994           0
+     897 WT1  2185 TIP3 H1   HT     0.417000        1.0080           0
+     898 WT1  2185 TIP3 H2   HT     0.417000        1.0080           0
+     899 WT1  2186 TIP3 OH2  OT    -0.834000       15.9994           0
+     900 WT1  2186 TIP3 H1   HT     0.417000        1.0080           0
+     901 WT1  2186 TIP3 H2   HT     0.417000        1.0080           0
+     902 WT1  2187 TIP3 OH2  OT    -0.834000       15.9994           0
+     903 WT1  2187 TIP3 H1   HT     0.417000        1.0080           0
+     904 WT1  2187 TIP3 H2   HT     0.417000        1.0080           0
+     905 WT1  2211 TIP3 OH2  OT    -0.834000       15.9994           0
+     906 WT1  2211 TIP3 H1   HT     0.417000        1.0080           0
+     907 WT1  2211 TIP3 H2   HT     0.417000        1.0080           0
+     908 WT1  2227 TIP3 OH2  OT    -0.834000       15.9994           0
+     909 WT1  2227 TIP3 H1   HT     0.417000        1.0080           0
+     910 WT1  2227 TIP3 H2   HT     0.417000        1.0080           0
+     911 WT1  2229 TIP3 OH2  OT    -0.834000       15.9994           0
+     912 WT1  2229 TIP3 H1   HT     0.417000        1.0080           0
+     913 WT1  2229 TIP3 H2   HT     0.417000        1.0080           0
+     914 WT1  2231 TIP3 OH2  OT    -0.834000       15.9994           0
+     915 WT1  2231 TIP3 H1   HT     0.417000        1.0080           0
+     916 WT1  2231 TIP3 H2   HT     0.417000        1.0080           0
+     917 WT1  2232 TIP3 OH2  OT    -0.834000       15.9994           0
+     918 WT1  2232 TIP3 H1   HT     0.417000        1.0080           0
+     919 WT1  2232 TIP3 H2   HT     0.417000        1.0080           0
+     920 WT1  2234 TIP3 OH2  OT    -0.834000       15.9994           0
+     921 WT1  2234 TIP3 H1   HT     0.417000        1.0080           0
+     922 WT1  2234 TIP3 H2   HT     0.417000        1.0080           0
+     923 WT1  2236 TIP3 OH2  OT    -0.834000       15.9994           0
+     924 WT1  2236 TIP3 H1   HT     0.417000        1.0080           0
+     925 WT1  2236 TIP3 H2   HT     0.417000        1.0080           0
+     926 WT1  2244 TIP3 OH2  OT    -0.834000       15.9994           0
+     927 WT1  2244 TIP3 H1   HT     0.417000        1.0080           0
+     928 WT1  2244 TIP3 H2   HT     0.417000        1.0080           0
+     929 WT1  2250 TIP3 OH2  OT    -0.834000       15.9994           0
+     930 WT1  2250 TIP3 H1   HT     0.417000        1.0080           0
+     931 WT1  2250 TIP3 H2   HT     0.417000        1.0080           0
+     932 WT1  2251 TIP3 OH2  OT    -0.834000       15.9994           0
+     933 WT1  2251 TIP3 H1   HT     0.417000        1.0080           0
+     934 WT1  2251 TIP3 H2   HT     0.417000        1.0080           0
+     935 WT1  2253 TIP3 OH2  OT    -0.834000       15.9994           0
+     936 WT1  2253 TIP3 H1   HT     0.417000        1.0080           0
+     937 WT1  2253 TIP3 H2   HT     0.417000        1.0080           0
+     938 WT1  2254 TIP3 OH2  OT    -0.834000       15.9994           0
+     939 WT1  2254 TIP3 H1   HT     0.417000        1.0080           0
+     940 WT1  2254 TIP3 H2   HT     0.417000        1.0080           0
+     941 WT1  2256 TIP3 OH2  OT    -0.834000       15.9994           0
+     942 WT1  2256 TIP3 H1   HT     0.417000        1.0080           0
+     943 WT1  2256 TIP3 H2   HT     0.417000        1.0080           0
+     944 WT1  2257 TIP3 OH2  OT    -0.834000       15.9994           0
+     945 WT1  2257 TIP3 H1   HT     0.417000        1.0080           0
+     946 WT1  2257 TIP3 H2   HT     0.417000        1.0080           0
+     947 WT1  2269 TIP3 OH2  OT    -0.834000       15.9994           0
+     948 WT1  2269 TIP3 H1   HT     0.417000        1.0080           0
+     949 WT1  2269 TIP3 H2   HT     0.417000        1.0080           0
+     950 WT1  2270 TIP3 OH2  OT    -0.834000       15.9994           0
+     951 WT1  2270 TIP3 H1   HT     0.417000        1.0080           0
+     952 WT1  2270 TIP3 H2   HT     0.417000        1.0080           0
+     953 WT1  2271 TIP3 OH2  OT    -0.834000       15.9994           0
+     954 WT1  2271 TIP3 H1   HT     0.417000        1.0080           0
+     955 WT1  2271 TIP3 H2   HT     0.417000        1.0080           0
+     956 WT1  2272 TIP3 OH2  OT    -0.834000       15.9994           0
+     957 WT1  2272 TIP3 H1   HT     0.417000        1.0080           0
+     958 WT1  2272 TIP3 H2   HT     0.417000        1.0080           0
+     959 WT1  2275 TIP3 OH2  OT    -0.834000       15.9994           0
+     960 WT1  2275 TIP3 H1   HT     0.417000        1.0080           0
+     961 WT1  2275 TIP3 H2   HT     0.417000        1.0080           0
+     962 WT1  2277 TIP3 OH2  OT    -0.834000       15.9994           0
+     963 WT1  2277 TIP3 H1   HT     0.417000        1.0080           0
+     964 WT1  2277 TIP3 H2   HT     0.417000        1.0080           0
+     965 WT1  2278 TIP3 OH2  OT    -0.834000       15.9994           0
+     966 WT1  2278 TIP3 H1   HT     0.417000        1.0080           0
+     967 WT1  2278 TIP3 H2   HT     0.417000        1.0080           0
+     968 WT1  2280 TIP3 OH2  OT    -0.834000       15.9994           0
+     969 WT1  2280 TIP3 H1   HT     0.417000        1.0080           0
+     970 WT1  2280 TIP3 H2   HT     0.417000        1.0080           0
+     971 WT1  2288 TIP3 OH2  OT    -0.834000       15.9994           0
+     972 WT1  2288 TIP3 H1   HT     0.417000        1.0080           0
+     973 WT1  2288 TIP3 H2   HT     0.417000        1.0080           0
+     974 WT1  2292 TIP3 OH2  OT    -0.834000       15.9994           0
+     975 WT1  2292 TIP3 H1   HT     0.417000        1.0080           0
+     976 WT1  2292 TIP3 H2   HT     0.417000        1.0080           0
+     977 WT1  2293 TIP3 OH2  OT    -0.834000       15.9994           0
+     978 WT1  2293 TIP3 H1   HT     0.417000        1.0080           0
+     979 WT1  2293 TIP3 H2   HT     0.417000        1.0080           0
+     980 WT1  2295 TIP3 OH2  OT    -0.834000       15.9994           0
+     981 WT1  2295 TIP3 H1   HT     0.417000        1.0080           0
+     982 WT1  2295 TIP3 H2   HT     0.417000        1.0080           0
+     983 WT1  2296 TIP3 OH2  OT    -0.834000       15.9994           0
+     984 WT1  2296 TIP3 H1   HT     0.417000        1.0080           0
+     985 WT1  2296 TIP3 H2   HT     0.417000        1.0080           0
+     986 WT1  2297 TIP3 OH2  OT    -0.834000       15.9994           0
+     987 WT1  2297 TIP3 H1   HT     0.417000        1.0080           0
+     988 WT1  2297 TIP3 H2   HT     0.417000        1.0080           0
+     989 WT1  2300 TIP3 OH2  OT    -0.834000       15.9994           0
+     990 WT1  2300 TIP3 H1   HT     0.417000        1.0080           0
+     991 WT1  2300 TIP3 H2   HT     0.417000        1.0080           0
+     992 WT1  2302 TIP3 OH2  OT    -0.834000       15.9994           0
+     993 WT1  2302 TIP3 H1   HT     0.417000        1.0080           0
+     994 WT1  2302 TIP3 H2   HT     0.417000        1.0080           0
+     995 WT1  2309 TIP3 OH2  OT    -0.834000       15.9994           0
+     996 WT1  2309 TIP3 H1   HT     0.417000        1.0080           0
+     997 WT1  2309 TIP3 H2   HT     0.417000        1.0080           0
+     998 WT1  2311 TIP3 OH2  OT    -0.834000       15.9994           0
+     999 WT1  2311 TIP3 H1   HT     0.417000        1.0080           0
+    1000 WT1  2311 TIP3 H2   HT     0.417000        1.0080           0
+    1001 WT1  2313 TIP3 OH2  OT    -0.834000       15.9994           0
+    1002 WT1  2313 TIP3 H1   HT     0.417000        1.0080           0
+    1003 WT1  2313 TIP3 H2   HT     0.417000        1.0080           0
+    1004 WT1  2315 TIP3 OH2  OT    -0.834000       15.9994           0
+    1005 WT1  2315 TIP3 H1   HT     0.417000        1.0080           0
+    1006 WT1  2315 TIP3 H2   HT     0.417000        1.0080           0
+    1007 WT1  2316 TIP3 OH2  OT    -0.834000       15.9994           0
+    1008 WT1  2316 TIP3 H1   HT     0.417000        1.0080           0
+    1009 WT1  2316 TIP3 H2   HT     0.417000        1.0080           0
+    1010 WT1  2317 TIP3 OH2  OT    -0.834000       15.9994           0
+    1011 WT1  2317 TIP3 H1   HT     0.417000        1.0080           0
+    1012 WT1  2317 TIP3 H2   HT     0.417000        1.0080           0
+    1013 WT1  2318 TIP3 OH2  OT    -0.834000       15.9994           0
+    1014 WT1  2318 TIP3 H1   HT     0.417000        1.0080           0
+    1015 WT1  2318 TIP3 H2   HT     0.417000        1.0080           0
+    1016 WT1  2319 TIP3 OH2  OT    -0.834000       15.9994           0
+    1017 WT1  2319 TIP3 H1   HT     0.417000        1.0080           0
+    1018 WT1  2319 TIP3 H2   HT     0.417000        1.0080           0
+    1019 WT1  2320 TIP3 OH2  OT    -0.834000       15.9994           0
+    1020 WT1  2320 TIP3 H1   HT     0.417000        1.0080           0
+    1021 WT1  2320 TIP3 H2   HT     0.417000        1.0080           0
+    1022 WT1  2329 TIP3 OH2  OT    -0.834000       15.9994           0
+    1023 WT1  2329 TIP3 H1   HT     0.417000        1.0080           0
+    1024 WT1  2329 TIP3 H2   HT     0.417000        1.0080           0
+    1025 WT1  2331 TIP3 OH2  OT    -0.834000       15.9994           0
+    1026 WT1  2331 TIP3 H1   HT     0.417000        1.0080           0
+    1027 WT1  2331 TIP3 H2   HT     0.417000        1.0080           0
+    1028 WT1  2332 TIP3 OH2  OT    -0.834000       15.9994           0
+    1029 WT1  2332 TIP3 H1   HT     0.417000        1.0080           0
+    1030 WT1  2332 TIP3 H2   HT     0.417000        1.0080           0
+    1031 WT1  2335 TIP3 OH2  OT    -0.834000       15.9994           0
+    1032 WT1  2335 TIP3 H1   HT     0.417000        1.0080           0
+    1033 WT1  2335 TIP3 H2   HT     0.417000        1.0080           0
+    1034 WT1  2339 TIP3 OH2  OT    -0.834000       15.9994           0
+    1035 WT1  2339 TIP3 H1   HT     0.417000        1.0080           0
+    1036 WT1  2339 TIP3 H2   HT     0.417000        1.0080           0
+    1037 WT1  2345 TIP3 OH2  OT    -0.834000       15.9994           0
+    1038 WT1  2345 TIP3 H1   HT     0.417000        1.0080           0
+    1039 WT1  2345 TIP3 H2   HT     0.417000        1.0080           0
+    1040 WT1  2351 TIP3 OH2  OT    -0.834000       15.9994           0
+    1041 WT1  2351 TIP3 H1   HT     0.417000        1.0080           0
+    1042 WT1  2351 TIP3 H2   HT     0.417000        1.0080           0
+    1043 WT1  2352 TIP3 OH2  OT    -0.834000       15.9994           0
+    1044 WT1  2352 TIP3 H1   HT     0.417000        1.0080           0
+    1045 WT1  2352 TIP3 H2   HT     0.417000        1.0080           0
+    1046 WT1  2355 TIP3 OH2  OT    -0.834000       15.9994           0
+    1047 WT1  2355 TIP3 H1   HT     0.417000        1.0080           0
+    1048 WT1  2355 TIP3 H2   HT     0.417000        1.0080           0
+    1049 WT1  2357 TIP3 OH2  OT    -0.834000       15.9994           0
+    1050 WT1  2357 TIP3 H1   HT     0.417000        1.0080           0
+    1051 WT1  2357 TIP3 H2   HT     0.417000        1.0080           0
+    1052 WT1  2358 TIP3 OH2  OT    -0.834000       15.9994           0
+    1053 WT1  2358 TIP3 H1   HT     0.417000        1.0080           0
+    1054 WT1  2358 TIP3 H2   HT     0.417000        1.0080           0
+    1055 WT1  2359 TIP3 OH2  OT    -0.834000       15.9994           0
+    1056 WT1  2359 TIP3 H1   HT     0.417000        1.0080           0
+    1057 WT1  2359 TIP3 H2   HT     0.417000        1.0080           0
+    1058 WT1  2360 TIP3 OH2  OT    -0.834000       15.9994           0
+    1059 WT1  2360 TIP3 H1   HT     0.417000        1.0080           0
+    1060 WT1  2360 TIP3 H2   HT     0.417000        1.0080           0
+    1061 WT1  2376 TIP3 OH2  OT    -0.834000       15.9994           0
+    1062 WT1  2376 TIP3 H1   HT     0.417000        1.0080           0
+    1063 WT1  2376 TIP3 H2   HT     0.417000        1.0080           0
+    1064 WT1  2377 TIP3 OH2  OT    -0.834000       15.9994           0
+    1065 WT1  2377 TIP3 H1   HT     0.417000        1.0080           0
+    1066 WT1  2377 TIP3 H2   HT     0.417000        1.0080           0
+    1067 WT1  2380 TIP3 OH2  OT    -0.834000       15.9994           0
+    1068 WT1  2380 TIP3 H1   HT     0.417000        1.0080           0
+    1069 WT1  2380 TIP3 H2   HT     0.417000        1.0080           0
+    1070 WT1  2402 TIP3 OH2  OT    -0.834000       15.9994           0
+    1071 WT1  2402 TIP3 H1   HT     0.417000        1.0080           0
+    1072 WT1  2402 TIP3 H2   HT     0.417000        1.0080           0
+    1073 WT1  2418 TIP3 OH2  OT    -0.834000       15.9994           0
+    1074 WT1  2418 TIP3 H1   HT     0.417000        1.0080           0
+    1075 WT1  2418 TIP3 H2   HT     0.417000        1.0080           0
+    1076 WT1  2444 TIP3 OH2  OT    -0.834000       15.9994           0
+    1077 WT1  2444 TIP3 H1   HT     0.417000        1.0080           0
+    1078 WT1  2444 TIP3 H2   HT     0.417000        1.0080           0
+    1079 WT1  2469 TIP3 OH2  OT    -0.834000       15.9994           0
+    1080 WT1  2469 TIP3 H1   HT     0.417000        1.0080           0
+    1081 WT1  2469 TIP3 H2   HT     0.417000        1.0080           0
+    1082 WT1  2587 TIP3 OH2  OT    -0.834000       15.9994           0
+    1083 WT1  2587 TIP3 H1   HT     0.417000        1.0080           0
+    1084 WT1  2587 TIP3 H2   HT     0.417000        1.0080           0
+    1085 WT1  2606 TIP3 OH2  OT    -0.834000       15.9994           0
+    1086 WT1  2606 TIP3 H1   HT     0.417000        1.0080           0
+    1087 WT1  2606 TIP3 H2   HT     0.417000        1.0080           0
+    1088 WT1  2607 TIP3 OH2  OT    -0.834000       15.9994           0
+    1089 WT1  2607 TIP3 H1   HT     0.417000        1.0080           0
+    1090 WT1  2607 TIP3 H2   HT     0.417000        1.0080           0
+    1091 WT1  2608 TIP3 OH2  OT    -0.834000       15.9994           0
+    1092 WT1  2608 TIP3 H1   HT     0.417000        1.0080           0
+    1093 WT1  2608 TIP3 H2   HT     0.417000        1.0080           0
+    1094 WT1  2610 TIP3 OH2  OT    -0.834000       15.9994           0
+    1095 WT1  2610 TIP3 H1   HT     0.417000        1.0080           0
+    1096 WT1  2610 TIP3 H2   HT     0.417000        1.0080           0
+    1097 WT1  2628 TIP3 OH2  OT    -0.834000       15.9994           0
+    1098 WT1  2628 TIP3 H1   HT     0.417000        1.0080           0
+    1099 WT1  2628 TIP3 H2   HT     0.417000        1.0080           0
+    1100 WT1  2632 TIP3 OH2  OT    -0.834000       15.9994           0
+    1101 WT1  2632 TIP3 H1   HT     0.417000        1.0080           0
+    1102 WT1  2632 TIP3 H2   HT     0.417000        1.0080           0
+    1103 WT1  2633 TIP3 OH2  OT    -0.834000       15.9994           0
+    1104 WT1  2633 TIP3 H1   HT     0.417000        1.0080           0
+    1105 WT1  2633 TIP3 H2   HT     0.417000        1.0080           0
+    1106 WT1  2634 TIP3 OH2  OT    -0.834000       15.9994           0
+    1107 WT1  2634 TIP3 H1   HT     0.417000        1.0080           0
+    1108 WT1  2634 TIP3 H2   HT     0.417000        1.0080           0
+    1109 WT1  2650 TIP3 OH2  OT    -0.834000       15.9994           0
+    1110 WT1  2650 TIP3 H1   HT     0.417000        1.0080           0
+    1111 WT1  2650 TIP3 H2   HT     0.417000        1.0080           0
+    1112 WT1  2654 TIP3 OH2  OT    -0.834000       15.9994           0
+    1113 WT1  2654 TIP3 H1   HT     0.417000        1.0080           0
+    1114 WT1  2654 TIP3 H2   HT     0.417000        1.0080           0
+    1115 WT1  2656 TIP3 OH2  OT    -0.834000       15.9994           0
+    1116 WT1  2656 TIP3 H1   HT     0.417000        1.0080           0
+    1117 WT1  2656 TIP3 H2   HT     0.417000        1.0080           0
+    1118 WT1  2669 TIP3 OH2  OT    -0.834000       15.9994           0
+    1119 WT1  2669 TIP3 H1   HT     0.417000        1.0080           0
+    1120 WT1  2669 TIP3 H2   HT     0.417000        1.0080           0
+    1121 WT1  2670 TIP3 OH2  OT    -0.834000       15.9994           0
+    1122 WT1  2670 TIP3 H1   HT     0.417000        1.0080           0
+    1123 WT1  2670 TIP3 H2   HT     0.417000        1.0080           0
+    1124 WT1  2673 TIP3 OH2  OT    -0.834000       15.9994           0
+    1125 WT1  2673 TIP3 H1   HT     0.417000        1.0080           0
+    1126 WT1  2673 TIP3 H2   HT     0.417000        1.0080           0
+    1127 WT1  2675 TIP3 OH2  OT    -0.834000       15.9994           0
+    1128 WT1  2675 TIP3 H1   HT     0.417000        1.0080           0
+    1129 WT1  2675 TIP3 H2   HT     0.417000        1.0080           0
+    1130 WT1  2676 TIP3 OH2  OT    -0.834000       15.9994           0
+    1131 WT1  2676 TIP3 H1   HT     0.417000        1.0080           0
+    1132 WT1  2676 TIP3 H2   HT     0.417000        1.0080           0
+    1133 WT1  2677 TIP3 OH2  OT    -0.834000       15.9994           0
+    1134 WT1  2677 TIP3 H1   HT     0.417000        1.0080           0
+    1135 WT1  2677 TIP3 H2   HT     0.417000        1.0080           0
+    1136 WT1  2689 TIP3 OH2  OT    -0.834000       15.9994           0
+    1137 WT1  2689 TIP3 H1   HT     0.417000        1.0080           0
+    1138 WT1  2689 TIP3 H2   HT     0.417000        1.0080           0
+    1139 WT1  2690 TIP3 OH2  OT    -0.834000       15.9994           0
+    1140 WT1  2690 TIP3 H1   HT     0.417000        1.0080           0
+    1141 WT1  2690 TIP3 H2   HT     0.417000        1.0080           0
+    1142 WT1  2691 TIP3 OH2  OT    -0.834000       15.9994           0
+    1143 WT1  2691 TIP3 H1   HT     0.417000        1.0080           0
+    1144 WT1  2691 TIP3 H2   HT     0.417000        1.0080           0
+    1145 WT1  2692 TIP3 OH2  OT    -0.834000       15.9994           0
+    1146 WT1  2692 TIP3 H1   HT     0.417000        1.0080           0
+    1147 WT1  2692 TIP3 H2   HT     0.417000        1.0080           0
+    1148 WT1  2694 TIP3 OH2  OT    -0.834000       15.9994           0
+    1149 WT1  2694 TIP3 H1   HT     0.417000        1.0080           0
+    1150 WT1  2694 TIP3 H2   HT     0.417000        1.0080           0
+    1151 WT1  2697 TIP3 OH2  OT    -0.834000       15.9994           0
+    1152 WT1  2697 TIP3 H1   HT     0.417000        1.0080           0
+    1153 WT1  2697 TIP3 H2   HT     0.417000        1.0080           0
+    1154 WT1  2701 TIP3 OH2  OT    -0.834000       15.9994           0
+    1155 WT1  2701 TIP3 H1   HT     0.417000        1.0080           0
+    1156 WT1  2701 TIP3 H2   HT     0.417000        1.0080           0
+    1157 WT1  2709 TIP3 OH2  OT    -0.834000       15.9994           0
+    1158 WT1  2709 TIP3 H1   HT     0.417000        1.0080           0
+    1159 WT1  2709 TIP3 H2   HT     0.417000        1.0080           0
+    1160 WT1  2714 TIP3 OH2  OT    -0.834000       15.9994           0
+    1161 WT1  2714 TIP3 H1   HT     0.417000        1.0080           0
+    1162 WT1  2714 TIP3 H2   HT     0.417000        1.0080           0
+    1163 WT1  2715 TIP3 OH2  OT    -0.834000       15.9994           0
+    1164 WT1  2715 TIP3 H1   HT     0.417000        1.0080           0
+    1165 WT1  2715 TIP3 H2   HT     0.417000        1.0080           0
+    1166 WT1  2719 TIP3 OH2  OT    -0.834000       15.9994           0
+    1167 WT1  2719 TIP3 H1   HT     0.417000        1.0080           0
+    1168 WT1  2719 TIP3 H2   HT     0.417000        1.0080           0
+    1169 WT1  2732 TIP3 OH2  OT    -0.834000       15.9994           0
+    1170 WT1  2732 TIP3 H1   HT     0.417000        1.0080           0
+    1171 WT1  2732 TIP3 H2   HT     0.417000        1.0080           0
+    1172 WT1  2734 TIP3 OH2  OT    -0.834000       15.9994           0
+    1173 WT1  2734 TIP3 H1   HT     0.417000        1.0080           0
+    1174 WT1  2734 TIP3 H2   HT     0.417000        1.0080           0
+    1175 WT1  2737 TIP3 OH2  OT    -0.834000       15.9994           0
+    1176 WT1  2737 TIP3 H1   HT     0.417000        1.0080           0
+    1177 WT1  2737 TIP3 H2   HT     0.417000        1.0080           0
+    1178 WT1  2738 TIP3 OH2  OT    -0.834000       15.9994           0
+    1179 WT1  2738 TIP3 H1   HT     0.417000        1.0080           0
+    1180 WT1  2738 TIP3 H2   HT     0.417000        1.0080           0
+    1181 WT1  2740 TIP3 OH2  OT    -0.834000       15.9994           0
+    1182 WT1  2740 TIP3 H1   HT     0.417000        1.0080           0
+    1183 WT1  2740 TIP3 H2   HT     0.417000        1.0080           0
+    1184 WT1  2743 TIP3 OH2  OT    -0.834000       15.9994           0
+    1185 WT1  2743 TIP3 H1   HT     0.417000        1.0080           0
+    1186 WT1  2743 TIP3 H2   HT     0.417000        1.0080           0
+    1187 WT1  2753 TIP3 OH2  OT    -0.834000       15.9994           0
+    1188 WT1  2753 TIP3 H1   HT     0.417000        1.0080           0
+    1189 WT1  2753 TIP3 H2   HT     0.417000        1.0080           0
+    1190 WT1  2754 TIP3 OH2  OT    -0.834000       15.9994           0
+    1191 WT1  2754 TIP3 H1   HT     0.417000        1.0080           0
+    1192 WT1  2754 TIP3 H2   HT     0.417000        1.0080           0
+    1193 WT1  2755 TIP3 OH2  OT    -0.834000       15.9994           0
+    1194 WT1  2755 TIP3 H1   HT     0.417000        1.0080           0
+    1195 WT1  2755 TIP3 H2   HT     0.417000        1.0080           0
+    1196 WT1  2757 TIP3 OH2  OT    -0.834000       15.9994           0
+    1197 WT1  2757 TIP3 H1   HT     0.417000        1.0080           0
+    1198 WT1  2757 TIP3 H2   HT     0.417000        1.0080           0
+    1199 WT1  2758 TIP3 OH2  OT    -0.834000       15.9994           0
+    1200 WT1  2758 TIP3 H1   HT     0.417000        1.0080           0
+    1201 WT1  2758 TIP3 H2   HT     0.417000        1.0080           0
+    1202 WT1  2760 TIP3 OH2  OT    -0.834000       15.9994           0
+    1203 WT1  2760 TIP3 H1   HT     0.417000        1.0080           0
+    1204 WT1  2760 TIP3 H2   HT     0.417000        1.0080           0
+    1205 WT1  2771 TIP3 OH2  OT    -0.834000       15.9994           0
+    1206 WT1  2771 TIP3 H1   HT     0.417000        1.0080           0
+    1207 WT1  2771 TIP3 H2   HT     0.417000        1.0080           0
+    1208 WT1  2776 TIP3 OH2  OT    -0.834000       15.9994           0
+    1209 WT1  2776 TIP3 H1   HT     0.417000        1.0080           0
+    1210 WT1  2776 TIP3 H2   HT     0.417000        1.0080           0
+    1211 WT1  2777 TIP3 OH2  OT    -0.834000       15.9994           0
+    1212 WT1  2777 TIP3 H1   HT     0.417000        1.0080           0
+    1213 WT1  2777 TIP3 H2   HT     0.417000        1.0080           0
+    1214 WT1  2778 TIP3 OH2  OT    -0.834000       15.9994           0
+    1215 WT1  2778 TIP3 H1   HT     0.417000        1.0080           0
+    1216 WT1  2778 TIP3 H2   HT     0.417000        1.0080           0
+    1217 WT1  2779 TIP3 OH2  OT    -0.834000       15.9994           0
+    1218 WT1  2779 TIP3 H1   HT     0.417000        1.0080           0
+    1219 WT1  2779 TIP3 H2   HT     0.417000        1.0080           0
+    1220 WT1  2794 TIP3 OH2  OT    -0.834000       15.9994           0
+    1221 WT1  2794 TIP3 H1   HT     0.417000        1.0080           0
+    1222 WT1  2794 TIP3 H2   HT     0.417000        1.0080           0
+    1223 WT1  2806 TIP3 OH2  OT    -0.834000       15.9994           0
+    1224 WT1  2806 TIP3 H1   HT     0.417000        1.0080           0
+    1225 WT1  2806 TIP3 H2   HT     0.417000        1.0080           0
+    1226 WT1  2815 TIP3 OH2  OT    -0.834000       15.9994           0
+    1227 WT1  2815 TIP3 H1   HT     0.417000        1.0080           0
+    1228 WT1  2815 TIP3 H2   HT     0.417000        1.0080           0
+    1229 WT1  2817 TIP3 OH2  OT    -0.834000       15.9994           0
+    1230 WT1  2817 TIP3 H1   HT     0.417000        1.0080           0
+    1231 WT1  2817 TIP3 H2   HT     0.417000        1.0080           0
+    1232 WT1  2818 TIP3 OH2  OT    -0.834000       15.9994           0
+    1233 WT1  2818 TIP3 H1   HT     0.417000        1.0080           0
+    1234 WT1  2818 TIP3 H2   HT     0.417000        1.0080           0
+    1235 WT1  2821 TIP3 OH2  OT    -0.834000       15.9994           0
+    1236 WT1  2821 TIP3 H1   HT     0.417000        1.0080           0
+    1237 WT1  2821 TIP3 H2   HT     0.417000        1.0080           0
+    1238 WT1  2832 TIP3 OH2  OT    -0.834000       15.9994           0
+    1239 WT1  2832 TIP3 H1   HT     0.417000        1.0080           0
+    1240 WT1  2832 TIP3 H2   HT     0.417000        1.0080           0
+    1241 WT1  2845 TIP3 OH2  OT    -0.834000       15.9994           0
+    1242 WT1  2845 TIP3 H1   HT     0.417000        1.0080           0
+    1243 WT1  2845 TIP3 H2   HT     0.417000        1.0080           0
+    1244 WT1  2857 TIP3 OH2  OT    -0.834000       15.9994           0
+    1245 WT1  2857 TIP3 H1   HT     0.417000        1.0080           0
+    1246 WT1  2857 TIP3 H2   HT     0.417000        1.0080           0
+    1247 WT1  2866 TIP3 OH2  OT    -0.834000       15.9994           0
+    1248 WT1  2866 TIP3 H1   HT     0.417000        1.0080           0
+    1249 WT1  2866 TIP3 H2   HT     0.417000        1.0080           0
+    1250 WT1  2878 TIP3 OH2  OT    -0.834000       15.9994           0
+    1251 WT1  2878 TIP3 H1   HT     0.417000        1.0080           0
+    1252 WT1  2878 TIP3 H2   HT     0.417000        1.0080           0
+    1253 WT1  2926 TIP3 OH2  OT    -0.834000       15.9994           0
+    1254 WT1  2926 TIP3 H1   HT     0.417000        1.0080           0
+    1255 WT1  2926 TIP3 H2   HT     0.417000        1.0080           0
+    1256 WT1  3010 TIP3 OH2  OT    -0.834000       15.9994           0
+    1257 WT1  3010 TIP3 H1   HT     0.417000        1.0080           0
+    1258 WT1  3010 TIP3 H2   HT     0.417000        1.0080           0
+    1259 WT1  3012 TIP3 OH2  OT    -0.834000       15.9994           0
+    1260 WT1  3012 TIP3 H1   HT     0.417000        1.0080           0
+    1261 WT1  3012 TIP3 H2   HT     0.417000        1.0080           0
+    1262 WT1  3016 TIP3 OH2  OT    -0.834000       15.9994           0
+    1263 WT1  3016 TIP3 H1   HT     0.417000        1.0080           0
+    1264 WT1  3016 TIP3 H2   HT     0.417000        1.0080           0
+    1265 WT1  3027 TIP3 OH2  OT    -0.834000       15.9994           0
+    1266 WT1  3027 TIP3 H1   HT     0.417000        1.0080           0
+    1267 WT1  3027 TIP3 H2   HT     0.417000        1.0080           0
+    1268 WT1  3049 TIP3 OH2  OT    -0.834000       15.9994           0
+    1269 WT1  3049 TIP3 H1   HT     0.417000        1.0080           0
+    1270 WT1  3049 TIP3 H2   HT     0.417000        1.0080           0
+    1271 WT1  3053 TIP3 OH2  OT    -0.834000       15.9994           0
+    1272 WT1  3053 TIP3 H1   HT     0.417000        1.0080           0
+    1273 WT1  3053 TIP3 H2   HT     0.417000        1.0080           0
+    1274 WT1  3070 TIP3 OH2  OT    -0.834000       15.9994           0
+    1275 WT1  3070 TIP3 H1   HT     0.417000        1.0080           0
+    1276 WT1  3070 TIP3 H2   HT     0.417000        1.0080           0
+    1277 WT1  3072 TIP3 OH2  OT    -0.834000       15.9994           0
+    1278 WT1  3072 TIP3 H1   HT     0.417000        1.0080           0
+    1279 WT1  3072 TIP3 H2   HT     0.417000        1.0080           0
+    1280 WT1  3073 TIP3 OH2  OT    -0.834000       15.9994           0
+    1281 WT1  3073 TIP3 H1   HT     0.417000        1.0080           0
+    1282 WT1  3073 TIP3 H2   HT     0.417000        1.0080           0
+    1283 WT1  3085 TIP3 OH2  OT    -0.834000       15.9994           0
+    1284 WT1  3085 TIP3 H1   HT     0.417000        1.0080           0
+    1285 WT1  3085 TIP3 H2   HT     0.417000        1.0080           0
+    1286 WT1  3086 TIP3 OH2  OT    -0.834000       15.9994           0
+    1287 WT1  3086 TIP3 H1   HT     0.417000        1.0080           0
+    1288 WT1  3086 TIP3 H2   HT     0.417000        1.0080           0
+    1289 WT1  3091 TIP3 OH2  OT    -0.834000       15.9994           0
+    1290 WT1  3091 TIP3 H1   HT     0.417000        1.0080           0
+    1291 WT1  3091 TIP3 H2   HT     0.417000        1.0080           0
+    1292 WT1  3095 TIP3 OH2  OT    -0.834000       15.9994           0
+    1293 WT1  3095 TIP3 H1   HT     0.417000        1.0080           0
+    1294 WT1  3095 TIP3 H2   HT     0.417000        1.0080           0
+    1295 WT1  3096 TIP3 OH2  OT    -0.834000       15.9994           0
+    1296 WT1  3096 TIP3 H1   HT     0.417000        1.0080           0
+    1297 WT1  3096 TIP3 H2   HT     0.417000        1.0080           0
+    1298 WT1  3108 TIP3 OH2  OT    -0.834000       15.9994           0
+    1299 WT1  3108 TIP3 H1   HT     0.417000        1.0080           0
+    1300 WT1  3108 TIP3 H2   HT     0.417000        1.0080           0
+    1301 WT1  3109 TIP3 OH2  OT    -0.834000       15.9994           0
+    1302 WT1  3109 TIP3 H1   HT     0.417000        1.0080           0
+    1303 WT1  3109 TIP3 H2   HT     0.417000        1.0080           0
+    1304 WT1  3111 TIP3 OH2  OT    -0.834000       15.9994           0
+    1305 WT1  3111 TIP3 H1   HT     0.417000        1.0080           0
+    1306 WT1  3111 TIP3 H2   HT     0.417000        1.0080           0
+    1307 WT1  3112 TIP3 OH2  OT    -0.834000       15.9994           0
+    1308 WT1  3112 TIP3 H1   HT     0.417000        1.0080           0
+    1309 WT1  3112 TIP3 H2   HT     0.417000        1.0080           0
+    1310 WT1  3113 TIP3 OH2  OT    -0.834000       15.9994           0
+    1311 WT1  3113 TIP3 H1   HT     0.417000        1.0080           0
+    1312 WT1  3113 TIP3 H2   HT     0.417000        1.0080           0
+    1313 WT1  3114 TIP3 OH2  OT    -0.834000       15.9994           0
+    1314 WT1  3114 TIP3 H1   HT     0.417000        1.0080           0
+    1315 WT1  3114 TIP3 H2   HT     0.417000        1.0080           0
+    1316 WT1  3115 TIP3 OH2  OT    -0.834000       15.9994           0
+    1317 WT1  3115 TIP3 H1   HT     0.417000        1.0080           0
+    1318 WT1  3115 TIP3 H2   HT     0.417000        1.0080           0
+    1319 WT1  3129 TIP3 OH2  OT    -0.834000       15.9994           0
+    1320 WT1  3129 TIP3 H1   HT     0.417000        1.0080           0
+    1321 WT1  3129 TIP3 H2   HT     0.417000        1.0080           0
+    1322 WT1  3131 TIP3 OH2  OT    -0.834000       15.9994           0
+    1323 WT1  3131 TIP3 H1   HT     0.417000        1.0080           0
+    1324 WT1  3131 TIP3 H2   HT     0.417000        1.0080           0
+    1325 WT1  3134 TIP3 OH2  OT    -0.834000       15.9994           0
+    1326 WT1  3134 TIP3 H1   HT     0.417000        1.0080           0
+    1327 WT1  3134 TIP3 H2   HT     0.417000        1.0080           0
+    1328 WT1  3140 TIP3 OH2  OT    -0.834000       15.9994           0
+    1329 WT1  3140 TIP3 H1   HT     0.417000        1.0080           0
+    1330 WT1  3140 TIP3 H2   HT     0.417000        1.0080           0
+    1331 WT1  3150 TIP3 OH2  OT    -0.834000       15.9994           0
+    1332 WT1  3150 TIP3 H1   HT     0.417000        1.0080           0
+    1333 WT1  3150 TIP3 H2   HT     0.417000        1.0080           0
+    1334 WT1  3152 TIP3 OH2  OT    -0.834000       15.9994           0
+    1335 WT1  3152 TIP3 H1   HT     0.417000        1.0080           0
+    1336 WT1  3152 TIP3 H2   HT     0.417000        1.0080           0
+    1337 WT1  3154 TIP3 OH2  OT    -0.834000       15.9994           0
+    1338 WT1  3154 TIP3 H1   HT     0.417000        1.0080           0
+    1339 WT1  3154 TIP3 H2   HT     0.417000        1.0080           0
+    1340 WT1  3155 TIP3 OH2  OT    -0.834000       15.9994           0
+    1341 WT1  3155 TIP3 H1   HT     0.417000        1.0080           0
+    1342 WT1  3155 TIP3 H2   HT     0.417000        1.0080           0
+    1343 WT1  3157 TIP3 OH2  OT    -0.834000       15.9994           0
+    1344 WT1  3157 TIP3 H1   HT     0.417000        1.0080           0
+    1345 WT1  3157 TIP3 H2   HT     0.417000        1.0080           0
+    1346 WT1  3173 TIP3 OH2  OT    -0.834000       15.9994           0
+    1347 WT1  3173 TIP3 H1   HT     0.417000        1.0080           0
+    1348 WT1  3173 TIP3 H2   HT     0.417000        1.0080           0
+    1349 WT1  3177 TIP3 OH2  OT    -0.834000       15.9994           0
+    1350 WT1  3177 TIP3 H1   HT     0.417000        1.0080           0
+    1351 WT1  3177 TIP3 H2   HT     0.417000        1.0080           0
+    1352 WT1  3179 TIP3 OH2  OT    -0.834000       15.9994           0
+    1353 WT1  3179 TIP3 H1   HT     0.417000        1.0080           0
+    1354 WT1  3179 TIP3 H2   HT     0.417000        1.0080           0
+    1355 WT1  3180 TIP3 OH2  OT    -0.834000       15.9994           0
+    1356 WT1  3180 TIP3 H1   HT     0.417000        1.0080           0
+    1357 WT1  3180 TIP3 H2   HT     0.417000        1.0080           0
+    1358 WT1  3181 TIP3 OH2  OT    -0.834000       15.9994           0
+    1359 WT1  3181 TIP3 H1   HT     0.417000        1.0080           0
+    1360 WT1  3181 TIP3 H2   HT     0.417000        1.0080           0
+    1361 WT1  3192 TIP3 OH2  OT    -0.834000       15.9994           0
+    1362 WT1  3192 TIP3 H1   HT     0.417000        1.0080           0
+    1363 WT1  3192 TIP3 H2   HT     0.417000        1.0080           0
+    1364 WT1  3195 TIP3 OH2  OT    -0.834000       15.9994           0
+    1365 WT1  3195 TIP3 H1   HT     0.417000        1.0080           0
+    1366 WT1  3195 TIP3 H2   HT     0.417000        1.0080           0
+    1367 WT1  3196 TIP3 OH2  OT    -0.834000       15.9994           0
+    1368 WT1  3196 TIP3 H1   HT     0.417000        1.0080           0
+    1369 WT1  3196 TIP3 H2   HT     0.417000        1.0080           0
+    1370 WT1  3198 TIP3 OH2  OT    -0.834000       15.9994           0
+    1371 WT1  3198 TIP3 H1   HT     0.417000        1.0080           0
+    1372 WT1  3198 TIP3 H2   HT     0.417000        1.0080           0
+    1373 WT1  3202 TIP3 OH2  OT    -0.834000       15.9994           0
+    1374 WT1  3202 TIP3 H1   HT     0.417000        1.0080           0
+    1375 WT1  3202 TIP3 H2   HT     0.417000        1.0080           0
+    1376 WT1  3214 TIP3 OH2  OT    -0.834000       15.9994           0
+    1377 WT1  3214 TIP3 H1   HT     0.417000        1.0080           0
+    1378 WT1  3214 TIP3 H2   HT     0.417000        1.0080           0
+    1379 WT1  3215 TIP3 OH2  OT    -0.834000       15.9994           0
+    1380 WT1  3215 TIP3 H1   HT     0.417000        1.0080           0
+    1381 WT1  3215 TIP3 H2   HT     0.417000        1.0080           0
+    1382 WT1  3216 TIP3 OH2  OT    -0.834000       15.9994           0
+    1383 WT1  3216 TIP3 H1   HT     0.417000        1.0080           0
+    1384 WT1  3216 TIP3 H2   HT     0.417000        1.0080           0
+    1385 WT1  3218 TIP3 OH2  OT    -0.834000       15.9994           0
+    1386 WT1  3218 TIP3 H1   HT     0.417000        1.0080           0
+    1387 WT1  3218 TIP3 H2   HT     0.417000        1.0080           0
+    1388 WT1  3219 TIP3 OH2  OT    -0.834000       15.9994           0
+    1389 WT1  3219 TIP3 H1   HT     0.417000        1.0080           0
+    1390 WT1  3219 TIP3 H2   HT     0.417000        1.0080           0
+    1391 WT1  3223 TIP3 OH2  OT    -0.834000       15.9994           0
+    1392 WT1  3223 TIP3 H1   HT     0.417000        1.0080           0
+    1393 WT1  3223 TIP3 H2   HT     0.417000        1.0080           0
+    1394 WT1  3227 TIP3 OH2  OT    -0.834000       15.9994           0
+    1395 WT1  3227 TIP3 H1   HT     0.417000        1.0080           0
+    1396 WT1  3227 TIP3 H2   HT     0.417000        1.0080           0
+    1397 WT1  3236 TIP3 OH2  OT    -0.834000       15.9994           0
+    1398 WT1  3236 TIP3 H1   HT     0.417000        1.0080           0
+    1399 WT1  3236 TIP3 H2   HT     0.417000        1.0080           0
+    1400 WT1  3237 TIP3 OH2  OT    -0.834000       15.9994           0
+    1401 WT1  3237 TIP3 H1   HT     0.417000        1.0080           0
+    1402 WT1  3237 TIP3 H2   HT     0.417000        1.0080           0
+    1403 WT1  3238 TIP3 OH2  OT    -0.834000       15.9994           0
+    1404 WT1  3238 TIP3 H1   HT     0.417000        1.0080           0
+    1405 WT1  3238 TIP3 H2   HT     0.417000        1.0080           0
+    1406 WT1  3242 TIP3 OH2  OT    -0.834000       15.9994           0
+    1407 WT1  3242 TIP3 H1   HT     0.417000        1.0080           0
+    1408 WT1  3242 TIP3 H2   HT     0.417000        1.0080           0
+    1409 WT1  3244 TIP3 OH2  OT    -0.834000       15.9994           0
+    1410 WT1  3244 TIP3 H1   HT     0.417000        1.0080           0
+    1411 WT1  3244 TIP3 H2   HT     0.417000        1.0080           0
+    1412 WT1  3247 TIP3 OH2  OT    -0.834000       15.9994           0
+    1413 WT1  3247 TIP3 H1   HT     0.417000        1.0080           0
+    1414 WT1  3247 TIP3 H2   HT     0.417000        1.0080           0
+    1415 WT1  3257 TIP3 OH2  OT    -0.834000       15.9994           0
+    1416 WT1  3257 TIP3 H1   HT     0.417000        1.0080           0
+    1417 WT1  3257 TIP3 H2   HT     0.417000        1.0080           0
+    1418 WT1  3258 TIP3 OH2  OT    -0.834000       15.9994           0
+    1419 WT1  3258 TIP3 H1   HT     0.417000        1.0080           0
+    1420 WT1  3258 TIP3 H2   HT     0.417000        1.0080           0
+    1421 WT1  3261 TIP3 OH2  OT    -0.834000       15.9994           0
+    1422 WT1  3261 TIP3 H1   HT     0.417000        1.0080           0
+    1423 WT1  3261 TIP3 H2   HT     0.417000        1.0080           0
+    1424 WT1  3263 TIP3 OH2  OT    -0.834000       15.9994           0
+    1425 WT1  3263 TIP3 H1   HT     0.417000        1.0080           0
+    1426 WT1  3263 TIP3 H2   HT     0.417000        1.0080           0
+    1427 WT1  3274 TIP3 OH2  OT    -0.834000       15.9994           0
+    1428 WT1  3274 TIP3 H1   HT     0.417000        1.0080           0
+    1429 WT1  3274 TIP3 H2   HT     0.417000        1.0080           0
+    1430 WT1  3280 TIP3 OH2  OT    -0.834000       15.9994           0
+    1431 WT1  3280 TIP3 H1   HT     0.417000        1.0080           0
+    1432 WT1  3280 TIP3 H2   HT     0.417000        1.0080           0
+    1433 WT1  3302 TIP3 OH2  OT    -0.834000       15.9994           0
+    1434 WT1  3302 TIP3 H1   HT     0.417000        1.0080           0
+    1435 WT1  3302 TIP3 H2   HT     0.417000        1.0080           0
+    1436 WT1  3303 TIP3 OH2  OT    -0.834000       15.9994           0
+    1437 WT1  3303 TIP3 H1   HT     0.417000        1.0080           0
+    1438 WT1  3303 TIP3 H2   HT     0.417000        1.0080           0
+    1439 WT1  3304 TIP3 OH2  OT    -0.834000       15.9994           0
+    1440 WT1  3304 TIP3 H1   HT     0.417000        1.0080           0
+    1441 WT1  3304 TIP3 H2   HT     0.417000        1.0080           0
+    1442 WT1  3305 TIP3 OH2  OT    -0.834000       15.9994           0
+    1443 WT1  3305 TIP3 H1   HT     0.417000        1.0080           0
+    1444 WT1  3305 TIP3 H2   HT     0.417000        1.0080           0
+    1445 WT1  3331 TIP3 OH2  OT    -0.834000       15.9994           0
+    1446 WT1  3331 TIP3 H1   HT     0.417000        1.0080           0
+    1447 WT1  3331 TIP3 H2   HT     0.417000        1.0080           0
+    1448 WT1  3347 TIP3 OH2  OT    -0.834000       15.9994           0
+    1449 WT1  3347 TIP3 H1   HT     0.417000        1.0080           0
+    1450 WT1  3347 TIP3 H2   HT     0.417000        1.0080           0
+    1451 WT1  3367 TIP3 OH2  OT    -0.834000       15.9994           0
+    1452 WT1  3367 TIP3 H1   HT     0.417000        1.0080           0
+    1453 WT1  3367 TIP3 H2   HT     0.417000        1.0080           0
+    1454 WT1  3426 TIP3 OH2  OT    -0.834000       15.9994           0
+    1455 WT1  3426 TIP3 H1   HT     0.417000        1.0080           0
+    1456 WT1  3426 TIP3 H2   HT     0.417000        1.0080           0
+    1457 WT1  3442 TIP3 OH2  OT    -0.834000       15.9994           0
+    1458 WT1  3442 TIP3 H1   HT     0.417000        1.0080           0
+    1459 WT1  3442 TIP3 H2   HT     0.417000        1.0080           0
+    1460 WT1  3447 TIP3 OH2  OT    -0.834000       15.9994           0
+    1461 WT1  3447 TIP3 H1   HT     0.417000        1.0080           0
+    1462 WT1  3447 TIP3 H2   HT     0.417000        1.0080           0
+    1463 WT1  3484 TIP3 OH2  OT    -0.834000       15.9994           0
+    1464 WT1  3484 TIP3 H1   HT     0.417000        1.0080           0
+    1465 WT1  3484 TIP3 H2   HT     0.417000        1.0080           0
+    1466 WT1  3526 TIP3 OH2  OT    -0.834000       15.9994           0
+    1467 WT1  3526 TIP3 H1   HT     0.417000        1.0080           0
+    1468 WT1  3526 TIP3 H2   HT     0.417000        1.0080           0
+    1469 WT1  3527 TIP3 OH2  OT    -0.834000       15.9994           0
+    1470 WT1  3527 TIP3 H1   HT     0.417000        1.0080           0
+    1471 WT1  3527 TIP3 H2   HT     0.417000        1.0080           0
+    1472 WT1  3534 TIP3 OH2  OT    -0.834000       15.9994           0
+    1473 WT1  3534 TIP3 H1   HT     0.417000        1.0080           0
+    1474 WT1  3534 TIP3 H2   HT     0.417000        1.0080           0
+    1475 WT1  3545 TIP3 OH2  OT    -0.834000       15.9994           0
+    1476 WT1  3545 TIP3 H1   HT     0.417000        1.0080           0
+    1477 WT1  3545 TIP3 H2   HT     0.417000        1.0080           0
+    1478 WT1  3548 TIP3 OH2  OT    -0.834000       15.9994           0
+    1479 WT1  3548 TIP3 H1   HT     0.417000        1.0080           0
+    1480 WT1  3548 TIP3 H2   HT     0.417000        1.0080           0
+    1481 WT1  3554 TIP3 OH2  OT    -0.834000       15.9994           0
+    1482 WT1  3554 TIP3 H1   HT     0.417000        1.0080           0
+    1483 WT1  3554 TIP3 H2   HT     0.417000        1.0080           0
+    1484 WT1  3556 TIP3 OH2  OT    -0.834000       15.9994           0
+    1485 WT1  3556 TIP3 H1   HT     0.417000        1.0080           0
+    1486 WT1  3556 TIP3 H2   HT     0.417000        1.0080           0
+    1487 WT1  3557 TIP3 OH2  OT    -0.834000       15.9994           0
+    1488 WT1  3557 TIP3 H1   HT     0.417000        1.0080           0
+    1489 WT1  3557 TIP3 H2   HT     0.417000        1.0080           0
+    1490 WT1  3569 TIP3 OH2  OT    -0.834000       15.9994           0
+    1491 WT1  3569 TIP3 H1   HT     0.417000        1.0080           0
+    1492 WT1  3569 TIP3 H2   HT     0.417000        1.0080           0
+    1493 WT1  3573 TIP3 OH2  OT    -0.834000       15.9994           0
+    1494 WT1  3573 TIP3 H1   HT     0.417000        1.0080           0
+    1495 WT1  3573 TIP3 H2   HT     0.417000        1.0080           0
+    1496 WT1  3575 TIP3 OH2  OT    -0.834000       15.9994           0
+    1497 WT1  3575 TIP3 H1   HT     0.417000        1.0080           0
+    1498 WT1  3575 TIP3 H2   HT     0.417000        1.0080           0
+    1499 WT1  3595 TIP3 OH2  OT    -0.834000       15.9994           0
+    1500 WT1  3595 TIP3 H1   HT     0.417000        1.0080           0
+    1501 WT1  3595 TIP3 H2   HT     0.417000        1.0080           0
+    1502 WT1  3596 TIP3 OH2  OT    -0.834000       15.9994           0
+    1503 WT1  3596 TIP3 H1   HT     0.417000        1.0080           0
+    1504 WT1  3596 TIP3 H2   HT     0.417000        1.0080           0
+    1505 WT1  3597 TIP3 OH2  OT    -0.834000       15.9994           0
+    1506 WT1  3597 TIP3 H1   HT     0.417000        1.0080           0
+    1507 WT1  3597 TIP3 H2   HT     0.417000        1.0080           0
+    1508 WT1  3599 TIP3 OH2  OT    -0.834000       15.9994           0
+    1509 WT1  3599 TIP3 H1   HT     0.417000        1.0080           0
+    1510 WT1  3599 TIP3 H2   HT     0.417000        1.0080           0
+    1511 WT1  3600 TIP3 OH2  OT    -0.834000       15.9994           0
+    1512 WT1  3600 TIP3 H1   HT     0.417000        1.0080           0
+    1513 WT1  3600 TIP3 H2   HT     0.417000        1.0080           0
+    1514 WT1  3603 TIP3 OH2  OT    -0.834000       15.9994           0
+    1515 WT1  3603 TIP3 H1   HT     0.417000        1.0080           0
+    1516 WT1  3603 TIP3 H2   HT     0.417000        1.0080           0
+    1517 WT1  3612 TIP3 OH2  OT    -0.834000       15.9994           0
+    1518 WT1  3612 TIP3 H1   HT     0.417000        1.0080           0
+    1519 WT1  3612 TIP3 H2   HT     0.417000        1.0080           0
+    1520 WT1  3614 TIP3 OH2  OT    -0.834000       15.9994           0
+    1521 WT1  3614 TIP3 H1   HT     0.417000        1.0080           0
+    1522 WT1  3614 TIP3 H2   HT     0.417000        1.0080           0
+    1523 WT1  3615 TIP3 OH2  OT    -0.834000       15.9994           0
+    1524 WT1  3615 TIP3 H1   HT     0.417000        1.0080           0
+    1525 WT1  3615 TIP3 H2   HT     0.417000        1.0080           0
+    1526 WT1  3618 TIP3 OH2  OT    -0.834000       15.9994           0
+    1527 WT1  3618 TIP3 H1   HT     0.417000        1.0080           0
+    1528 WT1  3618 TIP3 H2   HT     0.417000        1.0080           0
+    1529 WT1  3619 TIP3 OH2  OT    -0.834000       15.9994           0
+    1530 WT1  3619 TIP3 H1   HT     0.417000        1.0080           0
+    1531 WT1  3619 TIP3 H2   HT     0.417000        1.0080           0
+    1532 WT1  3620 TIP3 OH2  OT    -0.834000       15.9994           0
+    1533 WT1  3620 TIP3 H1   HT     0.417000        1.0080           0
+    1534 WT1  3620 TIP3 H2   HT     0.417000        1.0080           0
+    1535 WT1  3633 TIP3 OH2  OT    -0.834000       15.9994           0
+    1536 WT1  3633 TIP3 H1   HT     0.417000        1.0080           0
+    1537 WT1  3633 TIP3 H2   HT     0.417000        1.0080           0
+    1538 WT1  3641 TIP3 OH2  OT    -0.834000       15.9994           0
+    1539 WT1  3641 TIP3 H1   HT     0.417000        1.0080           0
+    1540 WT1  3641 TIP3 H2   HT     0.417000        1.0080           0
+    1541 WT1  3642 TIP3 OH2  OT    -0.834000       15.9994           0
+    1542 WT1  3642 TIP3 H1   HT     0.417000        1.0080           0
+    1543 WT1  3642 TIP3 H2   HT     0.417000        1.0080           0
+    1544 WT1  3650 TIP3 OH2  OT    -0.834000       15.9994           0
+    1545 WT1  3650 TIP3 H1   HT     0.417000        1.0080           0
+    1546 WT1  3650 TIP3 H2   HT     0.417000        1.0080           0
+    1547 WT1  3651 TIP3 OH2  OT    -0.834000       15.9994           0
+    1548 WT1  3651 TIP3 H1   HT     0.417000        1.0080           0
+    1549 WT1  3651 TIP3 H2   HT     0.417000        1.0080           0
+    1550 WT1  3653 TIP3 OH2  OT    -0.834000       15.9994           0
+    1551 WT1  3653 TIP3 H1   HT     0.417000        1.0080           0
+    1552 WT1  3653 TIP3 H2   HT     0.417000        1.0080           0
+    1553 WT1  3660 TIP3 OH2  OT    -0.834000       15.9994           0
+    1554 WT1  3660 TIP3 H1   HT     0.417000        1.0080           0
+    1555 WT1  3660 TIP3 H2   HT     0.417000        1.0080           0
+    1556 WT1  3661 TIP3 OH2  OT    -0.834000       15.9994           0
+    1557 WT1  3661 TIP3 H1   HT     0.417000        1.0080           0
+    1558 WT1  3661 TIP3 H2   HT     0.417000        1.0080           0
+    1559 WT1  3662 TIP3 OH2  OT    -0.834000       15.9994           0
+    1560 WT1  3662 TIP3 H1   HT     0.417000        1.0080           0
+    1561 WT1  3662 TIP3 H2   HT     0.417000        1.0080           0
+    1562 WT1  3665 TIP3 OH2  OT    -0.834000       15.9994           0
+    1563 WT1  3665 TIP3 H1   HT     0.417000        1.0080           0
+    1564 WT1  3665 TIP3 H2   HT     0.417000        1.0080           0
+    1565 WT1  3684 TIP3 OH2  OT    -0.834000       15.9994           0
+    1566 WT1  3684 TIP3 H1   HT     0.417000        1.0080           0
+    1567 WT1  3684 TIP3 H2   HT     0.417000        1.0080           0
+    1568 WT1  3688 TIP3 OH2  OT    -0.834000       15.9994           0
+    1569 WT1  3688 TIP3 H1   HT     0.417000        1.0080           0
+    1570 WT1  3688 TIP3 H2   HT     0.417000        1.0080           0
+    1571 WT1  3703 TIP3 OH2  OT    -0.834000       15.9994           0
+    1572 WT1  3703 TIP3 H1   HT     0.417000        1.0080           0
+    1573 WT1  3703 TIP3 H2   HT     0.417000        1.0080           0
+    1574 WT1  3707 TIP3 OH2  OT    -0.834000       15.9994           0
+    1575 WT1  3707 TIP3 H1   HT     0.417000        1.0080           0
+    1576 WT1  3707 TIP3 H2   HT     0.417000        1.0080           0
+    1577 WT1  3708 TIP3 OH2  OT    -0.834000       15.9994           0
+    1578 WT1  3708 TIP3 H1   HT     0.417000        1.0080           0
+    1579 WT1  3708 TIP3 H2   HT     0.417000        1.0080           0
+    1580 WT1  3718 TIP3 OH2  OT    -0.834000       15.9994           0
+    1581 WT1  3718 TIP3 H1   HT     0.417000        1.0080           0
+    1582 WT1  3718 TIP3 H2   HT     0.417000        1.0080           0
+    1583 WT1  3723 TIP3 OH2  OT    -0.834000       15.9994           0
+    1584 WT1  3723 TIP3 H1   HT     0.417000        1.0080           0
+    1585 WT1  3723 TIP3 H2   HT     0.417000        1.0080           0
+    1586 WT1  3728 TIP3 OH2  OT    -0.834000       15.9994           0
+    1587 WT1  3728 TIP3 H1   HT     0.417000        1.0080           0
+    1588 WT1  3728 TIP3 H2   HT     0.417000        1.0080           0
+    1589 WT1  3745 TIP3 OH2  OT    -0.834000       15.9994           0
+    1590 WT1  3745 TIP3 H1   HT     0.417000        1.0080           0
+    1591 WT1  3745 TIP3 H2   HT     0.417000        1.0080           0
+    1592 WT1  3787 TIP3 OH2  OT    -0.834000       15.9994           0
+    1593 WT1  3787 TIP3 H1   HT     0.417000        1.0080           0
+    1594 WT1  3787 TIP3 H2   HT     0.417000        1.0080           0
+    1595 WT1  3925 TIP3 OH2  OT    -0.834000       15.9994           0
+    1596 WT1  3925 TIP3 H1   HT     0.417000        1.0080           0
+    1597 WT1  3925 TIP3 H2   HT     0.417000        1.0080           0
+    1598 WT1  3933 TIP3 OH2  OT    -0.834000       15.9994           0
+    1599 WT1  3933 TIP3 H1   HT     0.417000        1.0080           0
+    1600 WT1  3933 TIP3 H2   HT     0.417000        1.0080           0
+    1601 WT1  3935 TIP3 OH2  OT    -0.834000       15.9994           0
+    1602 WT1  3935 TIP3 H1   HT     0.417000        1.0080           0
+    1603 WT1  3935 TIP3 H2   HT     0.417000        1.0080           0
+    1604 WT1  3951 TIP3 OH2  OT    -0.834000       15.9994           0
+    1605 WT1  3951 TIP3 H1   HT     0.417000        1.0080           0
+    1606 WT1  3951 TIP3 H2   HT     0.417000        1.0080           0
+    1607 WT1  3974 TIP3 OH2  OT    -0.834000       15.9994           0
+    1608 WT1  3974 TIP3 H1   HT     0.417000        1.0080           0
+    1609 WT1  3974 TIP3 H2   HT     0.417000        1.0080           0
+    1610 WT1  3976 TIP3 OH2  OT    -0.834000       15.9994           0
+    1611 WT1  3976 TIP3 H1   HT     0.417000        1.0080           0
+    1612 WT1  3976 TIP3 H2   HT     0.417000        1.0080           0
+    1613 WT1  3977 TIP3 OH2  OT    -0.834000       15.9994           0
+    1614 WT1  3977 TIP3 H1   HT     0.417000        1.0080           0
+    1615 WT1  3977 TIP3 H2   HT     0.417000        1.0080           0
+    1616 WT1  3986 TIP3 OH2  OT    -0.834000       15.9994           0
+    1617 WT1  3986 TIP3 H1   HT     0.417000        1.0080           0
+    1618 WT1  3986 TIP3 H2   HT     0.417000        1.0080           0
+    1619 WT1  3991 TIP3 OH2  OT    -0.834000       15.9994           0
+    1620 WT1  3991 TIP3 H1   HT     0.417000        1.0080           0
+    1621 WT1  3991 TIP3 H2   HT     0.417000        1.0080           0
+    1622 WT1  3992 TIP3 OH2  OT    -0.834000       15.9994           0
+    1623 WT1  3992 TIP3 H1   HT     0.417000        1.0080           0
+    1624 WT1  3992 TIP3 H2   HT     0.417000        1.0080           0
+    1625 WT1  3995 TIP3 OH2  OT    -0.834000       15.9994           0
+    1626 WT1  3995 TIP3 H1   HT     0.417000        1.0080           0
+    1627 WT1  3995 TIP3 H2   HT     0.417000        1.0080           0
+    1628 WT1  3996 TIP3 OH2  OT    -0.834000       15.9994           0
+    1629 WT1  3996 TIP3 H1   HT     0.417000        1.0080           0
+    1630 WT1  3996 TIP3 H2   HT     0.417000        1.0080           0
+    1631 WT1  4009 TIP3 OH2  OT    -0.834000       15.9994           0
+    1632 WT1  4009 TIP3 H1   HT     0.417000        1.0080           0
+    1633 WT1  4009 TIP3 H2   HT     0.417000        1.0080           0
+    1634 WT1  4012 TIP3 OH2  OT    -0.834000       15.9994           0
+    1635 WT1  4012 TIP3 H1   HT     0.417000        1.0080           0
+    1636 WT1  4012 TIP3 H2   HT     0.417000        1.0080           0
+    1637 WT1  4015 TIP3 OH2  OT    -0.834000       15.9994           0
+    1638 WT1  4015 TIP3 H1   HT     0.417000        1.0080           0
+    1639 WT1  4015 TIP3 H2   HT     0.417000        1.0080           0
+    1640 WT1  4016 TIP3 OH2  OT    -0.834000       15.9994           0
+    1641 WT1  4016 TIP3 H1   HT     0.417000        1.0080           0
+    1642 WT1  4016 TIP3 H2   HT     0.417000        1.0080           0
+    1643 WT1  4017 TIP3 OH2  OT    -0.834000       15.9994           0
+    1644 WT1  4017 TIP3 H1   HT     0.417000        1.0080           0
+    1645 WT1  4017 TIP3 H2   HT     0.417000        1.0080           0
+    1646 WT1  4035 TIP3 OH2  OT    -0.834000       15.9994           0
+    1647 WT1  4035 TIP3 H1   HT     0.417000        1.0080           0
+    1648 WT1  4035 TIP3 H2   HT     0.417000        1.0080           0
+    1649 WT1  4036 TIP3 OH2  OT    -0.834000       15.9994           0
+    1650 WT1  4036 TIP3 H1   HT     0.417000        1.0080           0
+    1651 WT1  4036 TIP3 H2   HT     0.417000        1.0080           0
+    1652 WT1  4037 TIP3 OH2  OT    -0.834000       15.9994           0
+    1653 WT1  4037 TIP3 H1   HT     0.417000        1.0080           0
+    1654 WT1  4037 TIP3 H2   HT     0.417000        1.0080           0
+    1655 WT1  4039 TIP3 OH2  OT    -0.834000       15.9994           0
+    1656 WT1  4039 TIP3 H1   HT     0.417000        1.0080           0
+    1657 WT1  4039 TIP3 H2   HT     0.417000        1.0080           0
+    1658 WT1  4055 TIP3 OH2  OT    -0.834000       15.9994           0
+    1659 WT1  4055 TIP3 H1   HT     0.417000        1.0080           0
+    1660 WT1  4055 TIP3 H2   HT     0.417000        1.0080           0
+    1661 WT1  4059 TIP3 OH2  OT    -0.834000       15.9994           0
+    1662 WT1  4059 TIP3 H1   HT     0.417000        1.0080           0
+    1663 WT1  4059 TIP3 H2   HT     0.417000        1.0080           0
+    1664 WT1  4074 TIP3 OH2  OT    -0.834000       15.9994           0
+    1665 WT1  4074 TIP3 H1   HT     0.417000        1.0080           0
+    1666 WT1  4074 TIP3 H2   HT     0.417000        1.0080           0
+    1667 WT1  4076 TIP3 OH2  OT    -0.834000       15.9994           0
+    1668 WT1  4076 TIP3 H1   HT     0.417000        1.0080           0
+    1669 WT1  4076 TIP3 H2   HT     0.417000        1.0080           0
+    1670 WT1  4077 TIP3 OH2  OT    -0.834000       15.9994           0
+    1671 WT1  4077 TIP3 H1   HT     0.417000        1.0080           0
+    1672 WT1  4077 TIP3 H2   HT     0.417000        1.0080           0
+    1673 WT1  4079 TIP3 OH2  OT    -0.834000       15.9994           0
+    1674 WT1  4079 TIP3 H1   HT     0.417000        1.0080           0
+    1675 WT1  4079 TIP3 H2   HT     0.417000        1.0080           0
+    1676 WT1  4081 TIP3 OH2  OT    -0.834000       15.9994           0
+    1677 WT1  4081 TIP3 H1   HT     0.417000        1.0080           0
+    1678 WT1  4081 TIP3 H2   HT     0.417000        1.0080           0
+    1679 WT1  4083 TIP3 OH2  OT    -0.834000       15.9994           0
+    1680 WT1  4083 TIP3 H1   HT     0.417000        1.0080           0
+    1681 WT1  4083 TIP3 H2   HT     0.417000        1.0080           0
+    1682 WT1  4102 TIP3 OH2  OT    -0.834000       15.9994           0
+    1683 WT1  4102 TIP3 H1   HT     0.417000        1.0080           0
+    1684 WT1  4102 TIP3 H2   HT     0.417000        1.0080           0
+    1685 WT1  4104 TIP3 OH2  OT    -0.834000       15.9994           0
+    1686 WT1  4104 TIP3 H1   HT     0.417000        1.0080           0
+    1687 WT1  4104 TIP3 H2   HT     0.417000        1.0080           0
+    1688 WT1  4121 TIP3 OH2  OT    -0.834000       15.9994           0
+    1689 WT1  4121 TIP3 H1   HT     0.417000        1.0080           0
+    1690 WT1  4121 TIP3 H2   HT     0.417000        1.0080           0
+    1691 WT1  4138 TIP3 OH2  OT    -0.834000       15.9994           0
+    1692 WT1  4138 TIP3 H1   HT     0.417000        1.0080           0
+    1693 WT1  4138 TIP3 H2   HT     0.417000        1.0080           0
+    1694 WT1  4139 TIP3 OH2  OT    -0.834000       15.9994           0
+    1695 WT1  4139 TIP3 H1   HT     0.417000        1.0080           0
+    1696 WT1  4139 TIP3 H2   HT     0.417000        1.0080           0
+    1697 WT1  4141 TIP3 OH2  OT    -0.834000       15.9994           0
+    1698 WT1  4141 TIP3 H1   HT     0.417000        1.0080           0
+    1699 WT1  4141 TIP3 H2   HT     0.417000        1.0080           0
+    1700 WT1  4143 TIP3 OH2  OT    -0.834000       15.9994           0
+    1701 WT1  4143 TIP3 H1   HT     0.417000        1.0080           0
+    1702 WT1  4143 TIP3 H2   HT     0.417000        1.0080           0
+    1703 WT1  4157 TIP3 OH2  OT    -0.834000       15.9994           0
+    1704 WT1  4157 TIP3 H1   HT     0.417000        1.0080           0
+    1705 WT1  4157 TIP3 H2   HT     0.417000        1.0080           0
+    1706 WT1  4163 TIP3 OH2  OT    -0.834000       15.9994           0
+    1707 WT1  4163 TIP3 H1   HT     0.417000        1.0080           0
+    1708 WT1  4163 TIP3 H2   HT     0.417000        1.0080           0
+    1709 WT1  4179 TIP3 OH2  OT    -0.834000       15.9994           0
+    1710 WT1  4179 TIP3 H1   HT     0.417000        1.0080           0
+    1711 WT1  4179 TIP3 H2   HT     0.417000        1.0080           0
+    1712 WT1  4184 TIP3 OH2  OT    -0.834000       15.9994           0
+    1713 WT1  4184 TIP3 H1   HT     0.417000        1.0080           0
+    1714 WT1  4184 TIP3 H2   HT     0.417000        1.0080           0
+    1715 WT1  4186 TIP3 OH2  OT    -0.834000       15.9994           0
+    1716 WT1  4186 TIP3 H1   HT     0.417000        1.0080           0
+    1717 WT1  4186 TIP3 H2   HT     0.417000        1.0080           0
+    1718 WT1  4202 TIP3 OH2  OT    -0.834000       15.9994           0
+    1719 WT1  4202 TIP3 H1   HT     0.417000        1.0080           0
+    1720 WT1  4202 TIP3 H2   HT     0.417000        1.0080           0
+    1721 WT1  4356 TIP3 OH2  OT    -0.834000       15.9994           0
+    1722 WT1  4356 TIP3 H1   HT     0.417000        1.0080           0
+    1723 WT1  4356 TIP3 H2   HT     0.417000        1.0080           0
+    1724 WT1  4380 TIP3 OH2  OT    -0.834000       15.9994           0
+    1725 WT1  4380 TIP3 H1   HT     0.417000        1.0080           0
+    1726 WT1  4380 TIP3 H2   HT     0.417000        1.0080           0
+    1727 WT1  4394 TIP3 OH2  OT    -0.834000       15.9994           0
+    1728 WT1  4394 TIP3 H1   HT     0.417000        1.0080           0
+    1729 WT1  4394 TIP3 H2   HT     0.417000        1.0080           0
+    1730 WT1  4417 TIP3 OH2  OT    -0.834000       15.9994           0
+    1731 WT1  4417 TIP3 H1   HT     0.417000        1.0080           0
+    1732 WT1  4417 TIP3 H2   HT     0.417000        1.0080           0
+    1733 WT1  4419 TIP3 OH2  OT    -0.834000       15.9994           0
+    1734 WT1  4419 TIP3 H1   HT     0.417000        1.0080           0
+    1735 WT1  4419 TIP3 H2   HT     0.417000        1.0080           0
+    1736 WT1  4455 TIP3 OH2  OT    -0.834000       15.9994           0
+    1737 WT1  4455 TIP3 H1   HT     0.417000        1.0080           0
+    1738 WT1  4455 TIP3 H2   HT     0.417000        1.0080           0
+    1739 WT1  4480 TIP3 OH2  OT    -0.834000       15.9994           0
+    1740 WT1  4480 TIP3 H1   HT     0.417000        1.0080           0
+    1741 WT1  4480 TIP3 H2   HT     0.417000        1.0080           0
+    1742 WT1  4484 TIP3 OH2  OT    -0.834000       15.9994           0
+    1743 WT1  4484 TIP3 H1   HT     0.417000        1.0080           0
+    1744 WT1  4484 TIP3 H2   HT     0.417000        1.0080           0
+    1745 WT1  4501 TIP3 OH2  OT    -0.834000       15.9994           0
+    1746 WT1  4501 TIP3 H1   HT     0.417000        1.0080           0
+    1747 WT1  4501 TIP3 H2   HT     0.417000        1.0080           0
+    1748 WT1  4515 TIP3 OH2  OT    -0.834000       15.9994           0
+    1749 WT1  4515 TIP3 H1   HT     0.417000        1.0080           0
+    1750 WT1  4515 TIP3 H2   HT     0.417000        1.0080           0
+    1751 WT1  4516 TIP3 OH2  OT    -0.834000       15.9994           0
+    1752 WT1  4516 TIP3 H1   HT     0.417000        1.0080           0
+    1753 WT1  4516 TIP3 H2   HT     0.417000        1.0080           0
+    1754 WT1  4519 TIP3 OH2  OT    -0.834000       15.9994           0
+    1755 WT1  4519 TIP3 H1   HT     0.417000        1.0080           0
+    1756 WT1  4519 TIP3 H2   HT     0.417000        1.0080           0
+    1757 WT1  4523 TIP3 OH2  OT    -0.834000       15.9994           0
+    1758 WT1  4523 TIP3 H1   HT     0.417000        1.0080           0
+    1759 WT1  4523 TIP3 H2   HT     0.417000        1.0080           0
+    1760 WT1  4537 TIP3 OH2  OT    -0.834000       15.9994           0
+    1761 WT1  4537 TIP3 H1   HT     0.417000        1.0080           0
+    1762 WT1  4537 TIP3 H2   HT     0.417000        1.0080           0
+    1763 WT1  4553 TIP3 OH2  OT    -0.834000       15.9994           0
+    1764 WT1  4553 TIP3 H1   HT     0.417000        1.0080           0
+    1765 WT1  4553 TIP3 H2   HT     0.417000        1.0080           0
+    1766 WT1  4559 TIP3 OH2  OT    -0.834000       15.9994           0
+    1767 WT1  4559 TIP3 H1   HT     0.417000        1.0080           0
+    1768 WT1  4559 TIP3 H2   HT     0.417000        1.0080           0
+    1769 WT1  4578 TIP3 OH2  OT    -0.834000       15.9994           0
+    1770 WT1  4578 TIP3 H1   HT     0.417000        1.0080           0
+    1771 WT1  4578 TIP3 H2   HT     0.417000        1.0080           0
+    1772 WT1  4582 TIP3 OH2  OT    -0.834000       15.9994           0
+    1773 WT1  4582 TIP3 H1   HT     0.417000        1.0080           0
+    1774 WT1  4582 TIP3 H2   HT     0.417000        1.0080           0
+    1775 WT1  4588 TIP3 OH2  OT    -0.834000       15.9994           0
+    1776 WT1  4588 TIP3 H1   HT     0.417000        1.0080           0
+    1777 WT1  4588 TIP3 H2   HT     0.417000        1.0080           0
+    1778 WT1  4606 TIP3 OH2  OT    -0.834000       15.9994           0
+    1779 WT1  4606 TIP3 H1   HT     0.417000        1.0080           0
+    1780 WT1  4606 TIP3 H2   HT     0.417000        1.0080           0
+    1781 WT1  4625 TIP3 OH2  OT    -0.834000       15.9994           0
+    1782 WT1  4625 TIP3 H1   HT     0.417000        1.0080           0
+    1783 WT1  4625 TIP3 H2   HT     0.417000        1.0080           0
+    1784 WT1  4626 TIP3 OH2  OT    -0.834000       15.9994           0
+    1785 WT1  4626 TIP3 H1   HT     0.417000        1.0080           0
+    1786 WT1  4626 TIP3 H2   HT     0.417000        1.0080           0
+    1787 WT1  4649 TIP3 OH2  OT    -0.834000       15.9994           0
+    1788 WT1  4649 TIP3 H1   HT     0.417000        1.0080           0
+    1789 WT1  4649 TIP3 H2   HT     0.417000        1.0080           0
+    1790 WT1  4663 TIP3 OH2  OT    -0.834000       15.9994           0
+    1791 WT1  4663 TIP3 H1   HT     0.417000        1.0080           0
+    1792 WT1  4663 TIP3 H2   HT     0.417000        1.0080           0
+    1793 WT1  4797 TIP3 OH2  OT    -0.834000       15.9994           0
+    1794 WT1  4797 TIP3 H1   HT     0.417000        1.0080           0
+    1795 WT1  4797 TIP3 H2   HT     0.417000        1.0080           0
+    1796 WT1  4798 TIP3 OH2  OT    -0.834000       15.9994           0
+    1797 WT1  4798 TIP3 H1   HT     0.417000        1.0080           0
+    1798 WT1  4798 TIP3 H2   HT     0.417000        1.0080           0
+    1799 WT1  4809 TIP3 OH2  OT    -0.834000       15.9994           0
+    1800 WT1  4809 TIP3 H1   HT     0.417000        1.0080           0
+    1801 WT1  4809 TIP3 H2   HT     0.417000        1.0080           0
+    1802 WT1  4815 TIP3 OH2  OT    -0.834000       15.9994           0
+    1803 WT1  4815 TIP3 H1   HT     0.417000        1.0080           0
+    1804 WT1  4815 TIP3 H2   HT     0.417000        1.0080           0
+    1805 WT1  4835 TIP3 OH2  OT    -0.834000       15.9994           0
+    1806 WT1  4835 TIP3 H1   HT     0.417000        1.0080           0
+    1807 WT1  4835 TIP3 H2   HT     0.417000        1.0080           0
+    1808 WT1  4837 TIP3 OH2  OT    -0.834000       15.9994           0
+    1809 WT1  4837 TIP3 H1   HT     0.417000        1.0080           0
+    1810 WT1  4837 TIP3 H2   HT     0.417000        1.0080           0
+    1811 WT1  4849 TIP3 OH2  OT    -0.834000       15.9994           0
+    1812 WT1  4849 TIP3 H1   HT     0.417000        1.0080           0
+    1813 WT1  4849 TIP3 H2   HT     0.417000        1.0080           0
+    1814 WT1  4855 TIP3 OH2  OT    -0.834000       15.9994           0
+    1815 WT1  4855 TIP3 H1   HT     0.417000        1.0080           0
+    1816 WT1  4855 TIP3 H2   HT     0.417000        1.0080           0
+    1817 WT1  4856 TIP3 OH2  OT    -0.834000       15.9994           0
+    1818 WT1  4856 TIP3 H1   HT     0.417000        1.0080           0
+    1819 WT1  4856 TIP3 H2   HT     0.417000        1.0080           0
+    1820 WT1  4857 TIP3 OH2  OT    -0.834000       15.9994           0
+    1821 WT1  4857 TIP3 H1   HT     0.417000        1.0080           0
+    1822 WT1  4857 TIP3 H2   HT     0.417000        1.0080           0
+    1823 WT1  4899 TIP3 OH2  OT    -0.834000       15.9994           0
+    1824 WT1  4899 TIP3 H1   HT     0.417000        1.0080           0
+    1825 WT1  4899 TIP3 H2   HT     0.417000        1.0080           0
+    1826 WT1  4916 TIP3 OH2  OT    -0.834000       15.9994           0
+    1827 WT1  4916 TIP3 H1   HT     0.417000        1.0080           0
+    1828 WT1  4916 TIP3 H2   HT     0.417000        1.0080           0
+    1829 WT1  4937 TIP3 OH2  OT    -0.834000       15.9994           0
+    1830 WT1  4937 TIP3 H1   HT     0.417000        1.0080           0
+    1831 WT1  4937 TIP3 H2   HT     0.417000        1.0080           0
+    1832 WT1  4941 TIP3 OH2  OT    -0.834000       15.9994           0
+    1833 WT1  4941 TIP3 H1   HT     0.417000        1.0080           0
+    1834 WT1  4941 TIP3 H2   HT     0.417000        1.0080           0
+    1835 WT1  4944 TIP3 OH2  OT    -0.834000       15.9994           0
+    1836 WT1  4944 TIP3 H1   HT     0.417000        1.0080           0
+    1837 WT1  4944 TIP3 H2   HT     0.417000        1.0080           0
+    1838 WT1  4963 TIP3 OH2  OT    -0.834000       15.9994           0
+    1839 WT1  4963 TIP3 H1   HT     0.417000        1.0080           0
+    1840 WT1  4963 TIP3 H2   HT     0.417000        1.0080           0
+    1841 WT1  4978 TIP3 OH2  OT    -0.834000       15.9994           0
+    1842 WT1  4978 TIP3 H1   HT     0.417000        1.0080           0
+    1843 WT1  4978 TIP3 H2   HT     0.417000        1.0080           0
+    1844 WT1  4981 TIP3 OH2  OT    -0.834000       15.9994           0
+    1845 WT1  4981 TIP3 H1   HT     0.417000        1.0080           0
+    1846 WT1  4981 TIP3 H2   HT     0.417000        1.0080           0
+    1847 WT1  4983 TIP3 OH2  OT    -0.834000       15.9994           0
+    1848 WT1  4983 TIP3 H1   HT     0.417000        1.0080           0
+    1849 WT1  4983 TIP3 H2   HT     0.417000        1.0080           0
+    1850 WT1  4999 TIP3 OH2  OT    -0.834000       15.9994           0
+    1851 WT1  4999 TIP3 H1   HT     0.417000        1.0080           0
+    1852 WT1  4999 TIP3 H2   HT     0.417000        1.0080           0
+    1853 WT1  5009 TIP3 OH2  OT    -0.834000       15.9994           0
+    1854 WT1  5009 TIP3 H1   HT     0.417000        1.0080           0
+    1855 WT1  5009 TIP3 H2   HT     0.417000        1.0080           0
+    1856 WT1  5234 TIP3 OH2  OT    -0.834000       15.9994           0
+    1857 WT1  5234 TIP3 H1   HT     0.417000        1.0080           0
+    1858 WT1  5234 TIP3 H2   HT     0.417000        1.0080           0
+    1859 WT1  5320 TIP3 OH2  OT    -0.834000       15.9994           0
+    1860 WT1  5320 TIP3 H1   HT     0.417000        1.0080           0
+    1861 WT1  5320 TIP3 H2   HT     0.417000        1.0080           0
+    1862 WT1  5341 TIP3 OH2  OT    -0.834000       15.9994           0
+    1863 WT1  5341 TIP3 H1   HT     0.417000        1.0080           0
+    1864 WT1  5341 TIP3 H2   HT     0.417000        1.0080           0
+    1865 WT1  5355 TIP3 OH2  OT    -0.834000       15.9994           0
+    1866 WT1  5355 TIP3 H1   HT     0.417000        1.0080           0
+    1867 WT1  5355 TIP3 H2   HT     0.417000        1.0080           0
+    1868 WT1  5356 TIP3 OH2  OT    -0.834000       15.9994           0
+    1869 WT1  5356 TIP3 H1   HT     0.417000        1.0080           0
+    1870 WT1  5356 TIP3 H2   HT     0.417000        1.0080           0
+    1871 WT1  5366 TIP3 OH2  OT    -0.834000       15.9994           0
+    1872 WT1  5366 TIP3 H1   HT     0.417000        1.0080           0
+    1873 WT1  5366 TIP3 H2   HT     0.417000        1.0080           0
+    1874 WT1  5385 TIP3 OH2  OT    -0.834000       15.9994           0
+    1875 WT1  5385 TIP3 H1   HT     0.417000        1.0080           0
+    1876 WT1  5385 TIP3 H2   HT     0.417000        1.0080           0
+    1877 WT1  5393 TIP3 OH2  OT    -0.834000       15.9994           0
+    1878 WT1  5393 TIP3 H1   HT     0.417000        1.0080           0
+    1879 WT1  5393 TIP3 H2   HT     0.417000        1.0080           0
+    1880 WT1  5403 TIP3 OH2  OT    -0.834000       15.9994           0
+    1881 WT1  5403 TIP3 H1   HT     0.417000        1.0080           0
+    1882 WT1  5403 TIP3 H2   HT     0.417000        1.0080           0
+    1883 WT1  5404 TIP3 OH2  OT    -0.834000       15.9994           0
+    1884 WT1  5404 TIP3 H1   HT     0.417000        1.0080           0
+    1885 WT1  5404 TIP3 H2   HT     0.417000        1.0080           0
+    1886 WT1  5418 TIP3 OH2  OT    -0.834000       15.9994           0
+    1887 WT1  5418 TIP3 H1   HT     0.417000        1.0080           0
+    1888 WT1  5418 TIP3 H2   HT     0.417000        1.0080           0
+    1889 WT1  5421 TIP3 OH2  OT    -0.834000       15.9994           0
+    1890 WT1  5421 TIP3 H1   HT     0.417000        1.0080           0
+    1891 WT1  5421 TIP3 H2   HT     0.417000        1.0080           0
+    1892 WT1  5463 TIP3 OH2  OT    -0.834000       15.9994           0
+    1893 WT1  5463 TIP3 H1   HT     0.417000        1.0080           0
+    1894 WT1  5463 TIP3 H2   HT     0.417000        1.0080           0
+    1895 WT1  5723 TIP3 OH2  OT    -0.834000       15.9994           0
+    1896 WT1  5723 TIP3 H1   HT     0.417000        1.0080           0
+    1897 WT1  5723 TIP3 H2   HT     0.417000        1.0080           0
+    1898 WT1  5782 TIP3 OH2  OT    -0.834000       15.9994           0
+    1899 WT1  5782 TIP3 H1   HT     0.417000        1.0080           0
+    1900 WT1  5782 TIP3 H2   HT     0.417000        1.0080           0
+    1901 WT1  5804 TIP3 OH2  OT    -0.834000       15.9994           0
+    1902 WT1  5804 TIP3 H1   HT     0.417000        1.0080           0
+    1903 WT1  5804 TIP3 H2   HT     0.417000        1.0080           0
+    1904 WT1  5827 TIP3 OH2  OT    -0.834000       15.9994           0
+    1905 WT1  5827 TIP3 H1   HT     0.417000        1.0080           0
+    1906 WT1  5827 TIP3 H2   HT     0.417000        1.0080           0
+    1907 WT1  5899 TIP3 OH2  OT    -0.834000       15.9994           0
+    1908 WT1  5899 TIP3 H1   HT     0.417000        1.0080           0
+    1909 WT1  5899 TIP3 H2   HT     0.417000        1.0080           0
+    1910 WT1  5901 TIP3 OH2  OT    -0.834000       15.9994           0
+    1911 WT1  5901 TIP3 H1   HT     0.417000        1.0080           0
+    1912 WT1  5901 TIP3 H2   HT     0.417000        1.0080           0
+    1913 WT1  5913 TIP3 OH2  OT    -0.834000       15.9994           0
+    1914 WT1  5913 TIP3 H1   HT     0.417000        1.0080           0
+    1915 WT1  5913 TIP3 H2   HT     0.417000        1.0080           0
+    1916 WT1  6158 TIP3 OH2  OT    -0.834000       15.9994           0
+    1917 WT1  6158 TIP3 H1   HT     0.417000        1.0080           0
+    1918 WT1  6158 TIP3 H2   HT     0.417000        1.0080           0
+    1919 WT1  6240 TIP3 OH2  OT    -0.834000       15.9994           0
+    1920 WT1  6240 TIP3 H1   HT     0.417000        1.0080           0
+    1921 WT1  6240 TIP3 H2   HT     0.417000        1.0080           0
+    1922 WT1  6300 TIP3 OH2  OT    -0.834000       15.9994           0
+    1923 WT1  6300 TIP3 H1   HT     0.417000        1.0080           0
+    1924 WT1  6300 TIP3 H2   HT     0.417000        1.0080           0
+    1925 WT1  6325 TIP3 OH2  OT    -0.834000       15.9994           0
+    1926 WT1  6325 TIP3 H1   HT     0.417000        1.0080           0
+    1927 WT1  6325 TIP3 H2   HT     0.417000        1.0080           0
+    1928 WT1  6583 TIP3 OH2  OT    -0.834000       15.9994           0
+    1929 WT1  6583 TIP3 H1   HT     0.417000        1.0080           0
+    1930 WT1  6583 TIP3 H2   HT     0.417000        1.0080           0
+    1931 WT1  6671 TIP3 OH2  OT    -0.834000       15.9994           0
+    1932 WT1  6671 TIP3 H1   HT     0.417000        1.0080           0
+    1933 WT1  6671 TIP3 H2   HT     0.417000        1.0080           0
+    1934 WT1  6684 TIP3 OH2  OT    -0.834000       15.9994           0
+    1935 WT1  6684 TIP3 H1   HT     0.417000        1.0080           0
+    1936 WT1  6684 TIP3 H2   HT     0.417000        1.0080           0
+    1937 WT1  6726 TIP3 OH2  OT    -0.834000       15.9994           0
+    1938 WT1  6726 TIP3 H1   HT     0.417000        1.0080           0
+    1939 WT1  6726 TIP3 H2   HT     0.417000        1.0080           0
+    1940 WT1  7058 TIP3 OH2  OT    -0.834000       15.9994           0
+    1941 WT1  7058 TIP3 H1   HT     0.417000        1.0080           0
+    1942 WT1  7058 TIP3 H2   HT     0.417000        1.0080           0
+    1943 WT1  7141 TIP3 OH2  OT    -0.834000       15.9994           0
+    1944 WT1  7141 TIP3 H1   HT     0.417000        1.0080           0
+    1945 WT1  7141 TIP3 H2   HT     0.417000        1.0080           0
+    1946 WT1  7222 TIP3 OH2  OT    -0.834000       15.9994           0
+    1947 WT1  7222 TIP3 H1   HT     0.417000        1.0080           0
+    1948 WT1  7222 TIP3 H2   HT     0.417000        1.0080           0
+    1949 WT1  7295 TIP3 OH2  OT    -0.834000       15.9994           0
+    1950 WT1  7295 TIP3 H1   HT     0.417000        1.0080           0
+    1951 WT1  7295 TIP3 H2   HT     0.417000        1.0080           0
+    1952 WT1  7479 TIP3 OH2  OT    -0.834000       15.9994           0
+    1953 WT1  7479 TIP3 H1   HT     0.417000        1.0080           0
+    1954 WT1  7479 TIP3 H2   HT     0.417000        1.0080           0
+    1955 WT1  7510 TIP3 OH2  OT    -0.834000       15.9994           0
+    1956 WT1  7510 TIP3 H1   HT     0.417000        1.0080           0
+    1957 WT1  7510 TIP3 H2   HT     0.417000        1.0080           0
+    1958 WT1  7563 TIP3 OH2  OT    -0.834000       15.9994           0
+    1959 WT1  7563 TIP3 H1   HT     0.417000        1.0080           0
+    1960 WT1  7563 TIP3 H2   HT     0.417000        1.0080           0
+    1961 WT1  7568 TIP3 OH2  OT    -0.834000       15.9994           0
+    1962 WT1  7568 TIP3 H1   HT     0.417000        1.0080           0
+    1963 WT1  7568 TIP3 H2   HT     0.417000        1.0080           0
+    1964 WT1  7605 TIP3 OH2  OT    -0.834000       15.9994           0
+    1965 WT1  7605 TIP3 H1   HT     0.417000        1.0080           0
+    1966 WT1  7605 TIP3 H2   HT     0.417000        1.0080           0
+    1967 WT1  7630 TIP3 OH2  OT    -0.834000       15.9994           0
+    1968 WT1  7630 TIP3 H1   HT     0.417000        1.0080           0
+    1969 WT1  7630 TIP3 H2   HT     0.417000        1.0080           0
+    1970 WT1  7631 TIP3 OH2  OT    -0.834000       15.9994           0
+    1971 WT1  7631 TIP3 H1   HT     0.417000        1.0080           0
+    1972 WT1  7631 TIP3 H2   HT     0.417000        1.0080           0
+    1973 WT1  7647 TIP3 OH2  OT    -0.834000       15.9994           0
+    1974 WT1  7647 TIP3 H1   HT     0.417000        1.0080           0
+    1975 WT1  7647 TIP3 H2   HT     0.417000        1.0080           0
+    1976 WT1  7650 TIP3 OH2  OT    -0.834000       15.9994           0
+    1977 WT1  7650 TIP3 H1   HT     0.417000        1.0080           0
+    1978 WT1  7650 TIP3 H2   HT     0.417000        1.0080           0
+    1979 WT1  7707 TIP3 OH2  OT    -0.834000       15.9994           0
+    1980 WT1  7707 TIP3 H1   HT     0.417000        1.0080           0
+    1981 WT1  7707 TIP3 H2   HT     0.417000        1.0080           0
+    1982 WT1  7739 TIP3 OH2  OT    -0.834000       15.9994           0
+    1983 WT1  7739 TIP3 H1   HT     0.417000        1.0080           0
+    1984 WT1  7739 TIP3 H2   HT     0.417000        1.0080           0
+    1985 WT1  7945 TIP3 OH2  OT    -0.834000       15.9994           0
+    1986 WT1  7945 TIP3 H1   HT     0.417000        1.0080           0
+    1987 WT1  7945 TIP3 H2   HT     0.417000        1.0080           0
+    1988 WT1  7985 TIP3 OH2  OT    -0.834000       15.9994           0
+    1989 WT1  7985 TIP3 H1   HT     0.417000        1.0080           0
+    1990 WT1  7985 TIP3 H2   HT     0.417000        1.0080           0
+    1991 WT1  8023 TIP3 OH2  OT    -0.834000       15.9994           0
+    1992 WT1  8023 TIP3 H1   HT     0.417000        1.0080           0
+    1993 WT1  8023 TIP3 H2   HT     0.417000        1.0080           0
+    1994 WT1  8024 TIP3 OH2  OT    -0.834000       15.9994           0
+    1995 WT1  8024 TIP3 H1   HT     0.417000        1.0080           0
+    1996 WT1  8024 TIP3 H2   HT     0.417000        1.0080           0
+    1997 WT1  8029 TIP3 OH2  OT    -0.834000       15.9994           0
+    1998 WT1  8029 TIP3 H1   HT     0.417000        1.0080           0
+    1999 WT1  8029 TIP3 H2   HT     0.417000        1.0080           0
+    2000 WT1  8046 TIP3 OH2  OT    -0.834000       15.9994           0
+    2001 WT1  8046 TIP3 H1   HT     0.417000        1.0080           0
+    2002 WT1  8046 TIP3 H2   HT     0.417000        1.0080           0
+    2003 WT1  8064 TIP3 OH2  OT    -0.834000       15.9994           0
+    2004 WT1  8064 TIP3 H1   HT     0.417000        1.0080           0
+    2005 WT1  8064 TIP3 H2   HT     0.417000        1.0080           0
+    2006 WT1  8068 TIP3 OH2  OT    -0.834000       15.9994           0
+    2007 WT1  8068 TIP3 H1   HT     0.417000        1.0080           0
+    2008 WT1  8068 TIP3 H2   HT     0.417000        1.0080           0
+    2009 WT1  8174 TIP3 OH2  OT    -0.834000       15.9994           0
+    2010 WT1  8174 TIP3 H1   HT     0.417000        1.0080           0
+    2011 WT1  8174 TIP3 H2   HT     0.417000        1.0080           0
+    2012 WT1  8364 TIP3 OH2  OT    -0.834000       15.9994           0
+    2013 WT1  8364 TIP3 H1   HT     0.417000        1.0080           0
+    2014 WT1  8364 TIP3 H2   HT     0.417000        1.0080           0
+    2015 WT1  8370 TIP3 OH2  OT    -0.834000       15.9994           0
+    2016 WT1  8370 TIP3 H1   HT     0.417000        1.0080           0
+    2017 WT1  8370 TIP3 H2   HT     0.417000        1.0080           0
+    2018 WT1  8403 TIP3 OH2  OT    -0.834000       15.9994           0
+    2019 WT1  8403 TIP3 H1   HT     0.417000        1.0080           0
+    2020 WT1  8403 TIP3 H2   HT     0.417000        1.0080           0
+    2021 WT1  8408 TIP3 OH2  OT    -0.834000       15.9994           0
+    2022 WT1  8408 TIP3 H1   HT     0.417000        1.0080           0
+    2023 WT1  8408 TIP3 H2   HT     0.417000        1.0080           0
+    2024 WT1  8411 TIP3 OH2  OT    -0.834000       15.9994           0
+    2025 WT1  8411 TIP3 H1   HT     0.417000        1.0080           0
+    2026 WT1  8411 TIP3 H2   HT     0.417000        1.0080           0
+    2027 WT1  8425 TIP3 OH2  OT    -0.834000       15.9994           0
+    2028 WT1  8425 TIP3 H1   HT     0.417000        1.0080           0
+    2029 WT1  8425 TIP3 H2   HT     0.417000        1.0080           0
+    2030 WT1  8441 TIP3 OH2  OT    -0.834000       15.9994           0
+    2031 WT1  8441 TIP3 H1   HT     0.417000        1.0080           0
+    2032 WT1  8441 TIP3 H2   HT     0.417000        1.0080           0
+    2033 WT1  8448 TIP3 OH2  OT    -0.834000       15.9994           0
+    2034 WT1  8448 TIP3 H1   HT     0.417000        1.0080           0
+    2035 WT1  8448 TIP3 H2   HT     0.417000        1.0080           0
+    2036 WT1  8466 TIP3 OH2  OT    -0.834000       15.9994           0
+    2037 WT1  8466 TIP3 H1   HT     0.417000        1.0080           0
+    2038 WT1  8466 TIP3 H2   HT     0.417000        1.0080           0
+    2039 WT1  8468 TIP3 OH2  OT    -0.834000       15.9994           0
+    2040 WT1  8468 TIP3 H1   HT     0.417000        1.0080           0
+    2041 WT1  8468 TIP3 H2   HT     0.417000        1.0080           0
+    2042 WT1  8491 TIP3 OH2  OT    -0.834000       15.9994           0
+    2043 WT1  8491 TIP3 H1   HT     0.417000        1.0080           0
+    2044 WT1  8491 TIP3 H2   HT     0.417000        1.0080           0
+    2045 WT1  8528 TIP3 OH2  OT    -0.834000       15.9994           0
+    2046 WT1  8528 TIP3 H1   HT     0.417000        1.0080           0
+    2047 WT1  8528 TIP3 H2   HT     0.417000        1.0080           0
+    2048 WT1  8534 TIP3 OH2  OT    -0.834000       15.9994           0
+    2049 WT1  8534 TIP3 H1   HT     0.417000        1.0080           0
+    2050 WT1  8534 TIP3 H2   HT     0.417000        1.0080           0
+    2051 WT1  8536 TIP3 OH2  OT    -0.834000       15.9994           0
+    2052 WT1  8536 TIP3 H1   HT     0.417000        1.0080           0
+    2053 WT1  8536 TIP3 H2   HT     0.417000        1.0080           0
+    2054 WT1  8548 TIP3 OH2  OT    -0.834000       15.9994           0
+    2055 WT1  8548 TIP3 H1   HT     0.417000        1.0080           0
+    2056 WT1  8548 TIP3 H2   HT     0.417000        1.0080           0
+    2057 WT1  8549 TIP3 OH2  OT    -0.834000       15.9994           0
+    2058 WT1  8549 TIP3 H1   HT     0.417000        1.0080           0
+    2059 WT1  8549 TIP3 H2   HT     0.417000        1.0080           0
+    2060 WT1  8555 TIP3 OH2  OT    -0.834000       15.9994           0
+    2061 WT1  8555 TIP3 H1   HT     0.417000        1.0080           0
+    2062 WT1  8555 TIP3 H2   HT     0.417000        1.0080           0
+    2063 WT1  8556 TIP3 OH2  OT    -0.834000       15.9994           0
+    2064 WT1  8556 TIP3 H1   HT     0.417000        1.0080           0
+    2065 WT1  8556 TIP3 H2   HT     0.417000        1.0080           0
+    2066 WT1  8558 TIP3 OH2  OT    -0.834000       15.9994           0
+    2067 WT1  8558 TIP3 H1   HT     0.417000        1.0080           0
+    2068 WT1  8558 TIP3 H2   HT     0.417000        1.0080           0
+    2069 WT1  8574 TIP3 OH2  OT    -0.834000       15.9994           0
+    2070 WT1  8574 TIP3 H1   HT     0.417000        1.0080           0
+    2071 WT1  8574 TIP3 H2   HT     0.417000        1.0080           0
+    2072 WT1  8780 TIP3 OH2  OT    -0.834000       15.9994           0
+    2073 WT1  8780 TIP3 H1   HT     0.417000        1.0080           0
+    2074 WT1  8780 TIP3 H2   HT     0.417000        1.0080           0
+    2075 WT1  8801 TIP3 OH2  OT    -0.834000       15.9994           0
+    2076 WT1  8801 TIP3 H1   HT     0.417000        1.0080           0
+    2077 WT1  8801 TIP3 H2   HT     0.417000        1.0080           0
+    2078 WT1  8822 TIP3 OH2  OT    -0.834000       15.9994           0
+    2079 WT1  8822 TIP3 H1   HT     0.417000        1.0080           0
+    2080 WT1  8822 TIP3 H2   HT     0.417000        1.0080           0
+    2081 WT1  8829 TIP3 OH2  OT    -0.834000       15.9994           0
+    2082 WT1  8829 TIP3 H1   HT     0.417000        1.0080           0
+    2083 WT1  8829 TIP3 H2   HT     0.417000        1.0080           0
+    2084 WT1  8843 TIP3 OH2  OT    -0.834000       15.9994           0
+    2085 WT1  8843 TIP3 H1   HT     0.417000        1.0080           0
+    2086 WT1  8843 TIP3 H2   HT     0.417000        1.0080           0
+    2087 WT1  8845 TIP3 OH2  OT    -0.834000       15.9994           0
+    2088 WT1  8845 TIP3 H1   HT     0.417000        1.0080           0
+    2089 WT1  8845 TIP3 H2   HT     0.417000        1.0080           0
+    2090 WT1  8848 TIP3 OH2  OT    -0.834000       15.9994           0
+    2091 WT1  8848 TIP3 H1   HT     0.417000        1.0080           0
+    2092 WT1  8848 TIP3 H2   HT     0.417000        1.0080           0
+    2093 WT1  8852 TIP3 OH2  OT    -0.834000       15.9994           0
+    2094 WT1  8852 TIP3 H1   HT     0.417000        1.0080           0
+    2095 WT1  8852 TIP3 H2   HT     0.417000        1.0080           0
+    2096 WT1  8865 TIP3 OH2  OT    -0.834000       15.9994           0
+    2097 WT1  8865 TIP3 H1   HT     0.417000        1.0080           0
+    2098 WT1  8865 TIP3 H2   HT     0.417000        1.0080           0
+    2099 WT1  8869 TIP3 OH2  OT    -0.834000       15.9994           0
+    2100 WT1  8869 TIP3 H1   HT     0.417000        1.0080           0
+    2101 WT1  8869 TIP3 H2   HT     0.417000        1.0080           0
+    2102 WT1  8870 TIP3 OH2  OT    -0.834000       15.9994           0
+    2103 WT1  8870 TIP3 H1   HT     0.417000        1.0080           0
+    2104 WT1  8870 TIP3 H2   HT     0.417000        1.0080           0
+    2105 WT1  8887 TIP3 OH2  OT    -0.834000       15.9994           0
+    2106 WT1  8887 TIP3 H1   HT     0.417000        1.0080           0
+    2107 WT1  8887 TIP3 H2   HT     0.417000        1.0080           0
+    2108 WT1  8895 TIP3 OH2  OT    -0.834000       15.9994           0
+    2109 WT1  8895 TIP3 H1   HT     0.417000        1.0080           0
+    2110 WT1  8895 TIP3 H2   HT     0.417000        1.0080           0
+    2111 WT1  8903 TIP3 OH2  OT    -0.834000       15.9994           0
+    2112 WT1  8903 TIP3 H1   HT     0.417000        1.0080           0
+    2113 WT1  8903 TIP3 H2   HT     0.417000        1.0080           0
+    2114 WT1  8905 TIP3 OH2  OT    -0.834000       15.9994           0
+    2115 WT1  8905 TIP3 H1   HT     0.417000        1.0080           0
+    2116 WT1  8905 TIP3 H2   HT     0.417000        1.0080           0
+    2117 WT1  8926 TIP3 OH2  OT    -0.834000       15.9994           0
+    2118 WT1  8926 TIP3 H1   HT     0.417000        1.0080           0
+    2119 WT1  8926 TIP3 H2   HT     0.417000        1.0080           0
+    2120 WT1  8927 TIP3 OH2  OT    -0.834000       15.9994           0
+    2121 WT1  8927 TIP3 H1   HT     0.417000        1.0080           0
+    2122 WT1  8927 TIP3 H2   HT     0.417000        1.0080           0
+    2123 WT1  8928 TIP3 OH2  OT    -0.834000       15.9994           0
+    2124 WT1  8928 TIP3 H1   HT     0.417000        1.0080           0
+    2125 WT1  8928 TIP3 H2   HT     0.417000        1.0080           0
+    2126 WT1  8931 TIP3 OH2  OT    -0.834000       15.9994           0
+    2127 WT1  8931 TIP3 H1   HT     0.417000        1.0080           0
+    2128 WT1  8931 TIP3 H2   HT     0.417000        1.0080           0
+    2129 WT1  8935 TIP3 OH2  OT    -0.834000       15.9994           0
+    2130 WT1  8935 TIP3 H1   HT     0.417000        1.0080           0
+    2131 WT1  8935 TIP3 H2   HT     0.417000        1.0080           0
+    2132 WT1  8949 TIP3 OH2  OT    -0.834000       15.9994           0
+    2133 WT1  8949 TIP3 H1   HT     0.417000        1.0080           0
+    2134 WT1  8949 TIP3 H2   HT     0.417000        1.0080           0
+    2135 WT1  8952 TIP3 OH2  OT    -0.834000       15.9994           0
+    2136 WT1  8952 TIP3 H1   HT     0.417000        1.0080           0
+    2137 WT1  8952 TIP3 H2   HT     0.417000        1.0080           0
+    2138 WT1  8956 TIP3 OH2  OT    -0.834000       15.9994           0
+    2139 WT1  8956 TIP3 H1   HT     0.417000        1.0080           0
+    2140 WT1  8956 TIP3 H2   HT     0.417000        1.0080           0
+    2141 WT1  8970 TIP3 OH2  OT    -0.834000       15.9994           0
+    2142 WT1  8970 TIP3 H1   HT     0.417000        1.0080           0
+    2143 WT1  8970 TIP3 H2   HT     0.417000        1.0080           0
+    2144 WT1  8973 TIP3 OH2  OT    -0.834000       15.9994           0
+    2145 WT1  8973 TIP3 H1   HT     0.417000        1.0080           0
+    2146 WT1  8973 TIP3 H2   HT     0.417000        1.0080           0
+    2147 WT1  8976 TIP3 OH2  OT    -0.834000       15.9994           0
+    2148 WT1  8976 TIP3 H1   HT     0.417000        1.0080           0
+    2149 WT1  8976 TIP3 H2   HT     0.417000        1.0080           0
+    2150 WT1  8977 TIP3 OH2  OT    -0.834000       15.9994           0
+    2151 WT1  8977 TIP3 H1   HT     0.417000        1.0080           0
+    2152 WT1  8977 TIP3 H2   HT     0.417000        1.0080           0
+    2153 WT1  8988 TIP3 OH2  OT    -0.834000       15.9994           0
+    2154 WT1  8988 TIP3 H1   HT     0.417000        1.0080           0
+    2155 WT1  8988 TIP3 H2   HT     0.417000        1.0080           0
+    2156 WT1  9047 TIP3 OH2  OT    -0.834000       15.9994           0
+    2157 WT1  9047 TIP3 H1   HT     0.417000        1.0080           0
+    2158 WT1  9047 TIP3 H2   HT     0.417000        1.0080           0
+    2159 WT1  9082 TIP3 OH2  OT    -0.834000       15.9994           0
+    2160 WT1  9082 TIP3 H1   HT     0.417000        1.0080           0
+    2161 WT1  9082 TIP3 H2   HT     0.417000        1.0080           0
+    2162 WT1  9096 TIP3 OH2  OT    -0.834000       15.9994           0
+    2163 WT1  9096 TIP3 H1   HT     0.417000        1.0080           0
+    2164 WT1  9096 TIP3 H2   HT     0.417000        1.0080           0
+    2165 WT1  9165 TIP3 OH2  OT    -0.834000       15.9994           0
+    2166 WT1  9165 TIP3 H1   HT     0.417000        1.0080           0
+    2167 WT1  9165 TIP3 H2   HT     0.417000        1.0080           0
+    2168 WT1  9226 TIP3 OH2  OT    -0.834000       15.9994           0
+    2169 WT1  9226 TIP3 H1   HT     0.417000        1.0080           0
+    2170 WT1  9226 TIP3 H2   HT     0.417000        1.0080           0
+    2171 WT1  9241 TIP3 OH2  OT    -0.834000       15.9994           0
+    2172 WT1  9241 TIP3 H1   HT     0.417000        1.0080           0
+    2173 WT1  9241 TIP3 H2   HT     0.417000        1.0080           0
+    2174 WT1  9250 TIP3 OH2  OT    -0.834000       15.9994           0
+    2175 WT1  9250 TIP3 H1   HT     0.417000        1.0080           0
+    2176 WT1  9250 TIP3 H2   HT     0.417000        1.0080           0
+
+    1457 !NBOND: bonds
+       1       5       1       2       1       3       1       4
+       5       7       5       6       7       9       7       8
+       9      15       9      10       9      11      11      12
+      11      13      11      14      15      17      15      16
+      17      19      17      18      19      20      19      21
+      19      22      23      24      23      25      26      27
+      26      28      29      30      29      31      32      33
+      32      34      35      36      35      37      38      39
+      38      40      41      42      41      43      44      45
+      44      46      47      48      47      49      50      51
+      50      52      53      54      53      55      56      57
+      56      58      59      60      59      61      62      63
+      62      64      65      66      65      67      68      69
+      68      70      71      72      71      73      74      75
+      74      76      77      78      77      79      80      81
+      80      82      83      84      83      85      86      87
+      86      88      89      90      89      91      92      93
+      92      94      95      96      95      97      98      99
+      98     100     101     102     101     103     104     105
+     104     106     107     108     107     109     110     111
+     110     112     113     114     113     115     116     117
+     116     118     119     120     119     121     122     123
+     122     124     125     126     125     127     128     129
+     128     130     131     132     131     133     134     135
+     134     136     137     138     137     139     140     141
+     140     142     143     144     143     145     146     147
+     146     148     149     150     149     151     152     153
+     152     154     155     156     155     157     158     159
+     158     160     161     162     161     163     164     165
+     164     166     167     168     167     169     170     171
+     170     172     173     174     173     175     176     177
+     176     178     179     180     179     181     182     183
+     182     184     185     186     185     187     188     189
+     188     190     191     192     191     193     194     195
+     194     196     197     198     197     199     200     201
+     200     202     203     204     203     205     206     207
+     206     208     209     210     209     211     212     213
+     212     214     215     216     215     217     218     219
+     218     220     221     222     221     223     224     225
+     224     226     227     228     227     229     230     231
+     230     232     233     234     233     235     236     237
+     236     238     239     240     239     241     242     243
+     242     244     245     246     245     247     248     249
+     248     250     251     252     251     253     254     255
+     254     256     257     258     257     259     260     261
+     260     262     263     264     263     265     266     267
+     266     268     269     270     269     271     272     273
+     272     274     275     276     275     277     278     279
+     278     280     281     282     281     283     284     285
+     284     286     287     288     287     289     290     291
+     290     292     293     294     293     295     296     297
+     296     298     299     300     299     301     302     303
+     302     304     305     306     305     307     308     309
+     308     310     311     312     311     313     314     315
+     314     316     317     318     317     319     320     321
+     320     322     323     324     323     325     326     327
+     326     328     329     330     329     331     332     333
+     332     334     335     336     335     337     338     339
+     338     340     341     342     341     343     344     345
+     344     346     347     348     347     349     350     351
+     350     352     353     354     353     355     356     357
+     356     358     359     360     359     361     362     363
+     362     364     365     366     365     367     368     369
+     368     370     371     372     371     373     374     375
+     374     376     377     378     377     379     380     381
+     380     382     383     384     383     385     386     387
+     386     388     389     390     389     391     392     393
+     392     394     395     396     395     397     398     399
+     398     400     401     402     401     403     404     405
+     404     406     407     408     407     409     410     411
+     410     412     413     414     413     415     416     417
+     416     418     419     420     419     421     422     423
+     422     424     425     426     425     427     428     429
+     428     430     431     432     431     433     434     435
+     434     436     437     438     437     439     440     441
+     440     442     443     444     443     445     446     447
+     446     448     449     450     449     451     452     453
+     452     454     455     456     455     457     458     459
+     458     460     461     462     461     463     464     465
+     464     466     467     468     467     469     470     471
+     470     472     473     474     473     475     476     477
+     476     478     479     480     479     481     482     483
+     482     484     485     486     485     487     488     489
+     488     490     491     492     491     493     494     495
+     494     496     497     498     497     499     500     501
+     500     502     503     504     503     505     506     507
+     506     508     509     510     509     511     512     513
+     512     514     515     516     515     517     518     519
+     518     520     521     522     521     523     524     525
+     524     526     527     528     527     529     530     531
+     530     532     533     534     533     535     536     537
+     536     538     539     540     539     541     542     543
+     542     544     545     546     545     547     548     549
+     548     550     551     552     551     553     554     555
+     554     556     557     558     557     559     560     561
+     560     562     563     564     563     565     566     567
+     566     568     569     570     569     571     572     573
+     572     574     575     576     575     577     578     579
+     578     580     581     582     581     583     584     585
+     584     586     587     588     587     589     590     591
+     590     592     593     594     593     595     596     597
+     596     598     599     600     599     601     602     603
+     602     604     605     606     605     607     608     609
+     608     610     611     612     611     613     614     615
+     614     616     617     618     617     619     620     621
+     620     622     623     624     623     625     626     627
+     626     628     629     630     629     631     632     633
+     632     634     635     636     635     637     638     639
+     638     640     641     642     641     643     644     645
+     644     646     647     648     647     649     650     651
+     650     652     653     654     653     655     656     657
+     656     658     659     660     659     661     662     663
+     662     664     665     666     665     667     668     669
+     668     670     671     672     671     673     674     675
+     674     676     677     678     677     679     680     681
+     680     682     683     684     683     685     686     687
+     686     688     689     690     689     691     692     693
+     692     694     695     696     695     697     698     699
+     698     700     701     702     701     703     704     705
+     704     706     707     708     707     709     710     711
+     710     712     713     714     713     715     716     717
+     716     718     719     720     719     721     722     723
+     722     724     725     726     725     727     728     729
+     728     730     731     732     731     733     734     735
+     734     736     737     738     737     739     740     741
+     740     742     743     744     743     745     746     747
+     746     748     749     750     749     751     752     753
+     752     754     755     756     755     757     758     759
+     758     760     761     762     761     763     764     765
+     764     766     767     768     767     769     770     771
+     770     772     773     774     773     775     776     777
+     776     778     779     780     779     781     782     783
+     782     784     785     786     785     787     788     789
+     788     790     791     792     791     793     794     795
+     794     796     797     798     797     799     800     801
+     800     802     803     804     803     805     806     807
+     806     808     809     810     809     811     812     813
+     812     814     815     816     815     817     818     819
+     818     820     821     822     821     823     824     825
+     824     826     827     828     827     829     830     831
+     830     832     833     834     833     835     836     837
+     836     838     839     840     839     841     842     843
+     842     844     845     846     845     847     848     849
+     848     850     851     852     851     853     854     855
+     854     856     857     858     857     859     860     861
+     860     862     863     864     863     865     866     867
+     866     868     869     870     869     871     872     873
+     872     874     875     876     875     877     878     879
+     878     880     881     882     881     883     884     885
+     884     886     887     888     887     889     890     891
+     890     892     893     894     893     895     896     897
+     896     898     899     900     899     901     902     903
+     902     904     905     906     905     907     908     909
+     908     910     911     912     911     913     914     915
+     914     916     917     918     917     919     920     921
+     920     922     923     924     923     925     926     927
+     926     928     929     930     929     931     932     933
+     932     934     935     936     935     937     938     939
+     938     940     941     942     941     943     944     945
+     944     946     947     948     947     949     950     951
+     950     952     953     954     953     955     956     957
+     956     958     959     960     959     961     962     963
+     962     964     965     966     965     967     968     969
+     968     970     971     972     971     973     974     975
+     974     976     977     978     977     979     980     981
+     980     982     983     984     983     985     986     987
+     986     988     989     990     989     991     992     993
+     992     994     995     996     995     997     998     999
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+    1113    1112    1114    1116    1115    1117    1119    1118    1120
+    1122    1121    1123    1125    1124    1126    1128    1127    1129
+    1131    1130    1132    1134    1133    1135    1137    1136    1138
+    1140    1139    1141    1143    1142    1144    1146    1145    1147
+    1149    1148    1150    1152    1151    1153    1155    1154    1156
+    1158    1157    1159    1161    1160    1162    1164    1163    1165
+    1167    1166    1168    1170    1169    1171    1173    1172    1174
+    1176    1175    1177    1179    1178    1180    1182    1181    1183
+    1185    1184    1186    1188    1187    1189    1191    1190    1192
+    1194    1193    1195    1197    1196    1198    1200    1199    1201
+    1203    1202    1204    1206    1205    1207    1209    1208    1210
+    1212    1211    1213    1215    1214    1216    1218    1217    1219
+    1221    1220    1222    1224    1223    1225    1227    1226    1228
+    1230    1229    1231    1233    1232    1234    1236    1235    1237
+    1239    1238    1240    1242    1241    1243    1245    1244    1246
+    1248    1247    1249    1251    1250    1252    1254    1253    1255
+    1257    1256    1258    1260    1259    1261    1263    1262    1264
+    1266    1265    1267    1269    1268    1270    1272    1271    1273
+    1275    1274    1276    1278    1277    1279    1281    1280    1282
+    1284    1283    1285    1287    1286    1288    1290    1289    1291
+    1293    1292    1294    1296    1295    1297    1299    1298    1300
+    1302    1301    1303    1305    1304    1306    1308    1307    1309
+    1311    1310    1312    1314    1313    1315    1317    1316    1318
+    1320    1319    1321    1323    1322    1324    1326    1325    1327
+    1329    1328    1330    1332    1331    1333    1335    1334    1336
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+    1365    1364    1366    1368    1367    1369    1371    1370    1372
+    1374    1373    1375    1377    1376    1378    1380    1379    1381
+    1383    1382    1384    1386    1385    1387    1389    1388    1390
+    1392    1391    1393    1395    1394    1396    1398    1397    1399
+    1401    1400    1402    1404    1403    1405    1407    1406    1408
+    1410    1409    1411    1413    1412    1414    1416    1415    1417
+    1419    1418    1420    1422    1421    1423    1425    1424    1426
+    1428    1427    1429    1431    1430    1432    1434    1433    1435
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+    1491    1490    1492    1494    1493    1495    1497    1496    1498
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+    1554    1553    1555    1557    1556    1558    1560    1559    1561
+    1563    1562    1564    1566    1565    1567    1569    1568    1570
+    1572    1571    1573    1575    1574    1576    1578    1577    1579
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+    1590    1589    1591    1593    1592    1594    1596    1595    1597
+    1599    1598    1600    1602    1601    1603    1605    1604    1606
+    1608    1607    1609    1611    1610    1612    1614    1613    1615
+    1617    1616    1618    1620    1619    1621    1623    1622    1624
+    1626    1625    1627    1629    1628    1630    1632    1631    1633
+    1635    1634    1636    1638    1637    1639    1641    1640    1642
+    1644    1643    1645    1647    1646    1648    1650    1649    1651
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+    1707    1706    1708    1710    1709    1711    1713    1712    1714
+    1716    1715    1717    1719    1718    1720    1722    1721    1723
+    1725    1724    1726    1728    1727    1729    1731    1730    1732
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+    1752    1751    1753    1755    1754    1756    1758    1757    1759
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+    1788    1787    1789    1791    1790    1792    1794    1793    1795
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+    1824    1823    1825    1827    1826    1828    1830    1829    1831
+    1833    1832    1834    1836    1835    1837    1839    1838    1840
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+    1851    1850    1852    1854    1853    1855    1857    1856    1858
+    1860    1859    1861    1863    1862    1864    1866    1865    1867
+    1869    1868    1870    1872    1871    1873    1875    1874    1876
+    1878    1877    1879    1881    1880    1882    1884    1883    1885
+    1887    1886    1888    1890    1889    1891    1893    1892    1894
+    1896    1895    1897    1899    1898    1900    1902    1901    1903
+    1905    1904    1906    1908    1907    1909    1911    1910    1912
+    1914    1913    1915    1917    1916    1918    1920    1919    1921
+    1923    1922    1924    1926    1925    1927    1929    1928    1930
+    1932    1931    1933    1935    1934    1936    1938    1937    1939
+    1941    1940    1942    1944    1943    1945    1947    1946    1948
+    1950    1949    1951    1953    1952    1954    1956    1955    1957
+    1959    1958    1960    1962    1961    1963    1965    1964    1966
+    1968    1967    1969    1971    1970    1972    1974    1973    1975
+    1977    1976    1978    1980    1979    1981    1983    1982    1984
+    1986    1985    1987    1989    1988    1990    1992    1991    1993
+    1995    1994    1996    1998    1997    1999    2001    2000    2002
+    2004    2003    2005    2007    2006    2008    2010    2009    2011
+    2013    2012    2014    2016    2015    2017    2019    2018    2020
+    2022    2021    2023    2025    2024    2026    2028    2027    2029
+    2031    2030    2032    2034    2033    2035    2037    2036    2038
+    2040    2039    2041    2043    2042    2044    2046    2045    2047
+    2049    2048    2050    2052    2051    2053    2055    2054    2056
+    2058    2057    2059    2061    2060    2062    2064    2063    2065
+    2067    2066    2068    2070    2069    2071    2073    2072    2074
+    2076    2075    2077    2079    2078    2080    2082    2081    2083
+    2085    2084    2086    2088    2087    2089    2091    2090    2092
+    2094    2093    2095    2097    2096    2098    2100    2099    2101
+    2103    2102    2104    2106    2105    2107    2109    2108    2110
+    2112    2111    2113    2115    2114    2116    2118    2117    2119
+    2121    2120    2122    2124    2123    2125    2127    2126    2128
+    2130    2129    2131    2133    2132    2134    2136    2135    2137
+    2139    2138    2140    2142    2141    2143    2145    2144    2146
+    2148    2147    2149    2151    2150    2152    2154    2153    2155
+    2157    2156    2158    2160    2159    2161    2163    2162    2164
+    2166    2165    2167    2169    2168    2170    2172    2171    2173
+    2175    2174    2176
+
+      41 !NPHI: dihedrals
+       1       5       7       9       1       5       7       8
+       2       1       5       7       2       1       5       6
+       3       1       5       7       3       1       5       6
+       4       1       5       7       4       1       5       6
+       5       7       9      15       5       7       9      10
+       5       7       9      11       6       5       7       9
+       6       5       7       8       7       9      15      17
+       7       9      15      16       7       9      11      12
+       7       9      11      13       7       9      11      14
+       8       7       9      15       8       7       9      10
+       8       7       9      11       9      15      17      19
+       9      15      17      18      10       9      15      17
+      10       9      15      16      10       9      11      12
+      10       9      11      13      10       9      11      14
+      11       9      15      17      11       9      15      16
+      15       9      11      12      15       9      11      13
+      15       9      11      14      15      17      19      20
+      15      17      19      21      15      17      19      22
+      16      15      17      19      16      15      17      18
+      18      17      19      20      18      17      19      21
+      18      17      19      22
+
+       4 !NIMPHI: impropers
+       5       1       7       6       7       5       9       8
+      15       9      17      16      17      15      19      18
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
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+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+
+       1       0 !NGRP
+       0       0       0
+
+       1 !NCRTERM: cross-terms
+       5       7       9      15       7       9      15      17
+
diff --git a/namd/cudaglobalmaster/example/input_wb29/alad-wb_mineq29.pdb b/namd/cudaglobalmaster/example/input_wb29/alad-wb_mineq29.pdb
new file mode 100644
index 000000000..7fa63a6e3
--- /dev/null
+++ b/namd/cudaglobalmaster/example/input_wb29/alad-wb_mineq29.pdb
@@ -0,0 +1,2178 @@
+REMARK  FINAL COORDINATES WRITTEN BY NAMD AT TIMESTEP 21000
+ATOM      1  CL  ALADU   1       0.366   7.519  -3.146  1.00  0.00      U    C 
+ATOM      2  HL1 ALADU   1       1.365   7.105  -2.888  1.00  0.00      U    H 
+ATOM      3  HL2 ALADU   1      -0.196   7.799  -2.229  1.00  0.00      U    H 
+ATOM      4  HL3 ALADU   1       0.434   8.469  -3.719  1.00  0.00      U    H 
+ATOM      5  CLP ALADU   1      -0.303   6.581  -4.086  1.00  0.00      U    C 
+ATOM      6  OL  ALADU   1      -0.780   7.107  -5.092  1.00  0.00      U    O 
+ATOM      7  NL  ALADU   1      -0.341   5.260  -3.844  1.00  0.00      U    N 
+ATOM      8  HL  ALADU   1       0.188   4.855  -3.102  1.00  0.00      U    H 
+ATOM      9  CA  ALADU   1      -1.140   4.316  -4.552  1.00  0.00      U    C 
+ATOM     10  HA  ALADU   1      -0.861   4.317  -5.595  1.00  0.00      U    H 
+ATOM     11  CB  ALADU   1      -0.842   2.845  -4.063  1.00  0.00      U    C 
+ATOM     12  HB1 ALADU   1      -1.523   2.164  -4.616  1.00  0.00      U    H 
+ATOM     13  HB2 ALADU   1       0.199   2.654  -4.403  1.00  0.00      U    H 
+ATOM     14  HB3 ALADU   1      -0.808   2.591  -2.982  1.00  0.00      U    H 
+ATOM     15  CRP ALADU   1      -2.643   4.541  -4.474  1.00  0.00      U    C 
+ATOM     16  OR  ALADU   1      -3.137   5.203  -3.611  1.00  0.00      U    O 
+ATOM     17  NR  ALADU   1      -3.366   3.869  -5.393  1.00  0.00      U    N 
+ATOM     18  HR  ALADU   1      -2.851   3.324  -6.050  1.00  0.00      U    H 
+ATOM     19  CR  ALADU   1      -4.842   3.750  -5.304  1.00  0.00      U    C 
+ATOM     20  HR1 ALADU   1      -5.237   2.784  -5.685  1.00  0.00      U    H 
+ATOM     21  HR2 ALADU   1      -5.345   4.413  -6.040  1.00  0.00      U    H 
+ATOM     22  HR3 ALADU   1      -5.224   3.869  -4.267  1.00  0.00      U    H 
+ATOM     23  OH2 TIP3W   5     -10.135  -6.328  -3.148  1.00  0.00      WT1  O 
+ATOM     24  H1  TIP3W   5     -10.505  -5.510  -3.481  1.00  0.00      WT1  H 
+ATOM     25  H2  TIP3W   5      -9.820  -6.784  -3.928  1.00  0.00      WT1  H 
+ATOM     26  OH2 TIP3W   7      -6.482 -13.132   4.386  1.00  0.00      WT1  O 
+ATOM     27  H1  TIP3W   7      -5.554 -13.326   4.519  1.00  0.00      WT1  H 
+ATOM     28  H2  TIP3W   7      -6.534 -12.819   3.483  1.00  0.00      WT1  H 
+ATOM     29  OH2 TIP3W  21      10.860  -0.268  -1.701  1.00  0.00      WT1  O 
+ATOM     30  H1  TIP3W  21      11.660  -0.692  -2.014  1.00  0.00      WT1  H 
+ATOM     31  H2  TIP3W  21      10.152  -0.834  -2.008  1.00  0.00      WT1  H 
+ATOM     32  OH2 TIP3W  29       2.500 -10.001   8.364  1.00  0.00      WT1  O 
+ATOM     33  H1  TIP3W  29       3.019 -10.297   9.112  1.00  0.00      WT1  H 
+ATOM     34  H2  TIP3W  29       3.123  -9.530   7.811  1.00  0.00      WT1  H 
+ATOM     35  OH2 TIP3W  44      10.190   3.176   5.041  1.00  0.00      WT1  O 
+ATOM     36  H1  TIP3W  44      10.703   2.697   4.390  1.00  0.00      WT1  H 
+ATOM     37  H2  TIP3W  44       9.304   2.824   4.954  1.00  0.00      WT1  H 
+ATOM     38  OH2 TIP3W  46      -8.639  -3.978  -9.257  1.00  0.00      WT1  O 
+ATOM     39  H1  TIP3W  46      -7.874  -4.554  -9.249  1.00  0.00      WT1  H 
+ATOM     40  H2  TIP3W  46      -9.240  -4.387  -9.880  1.00  0.00      WT1  H 
+ATOM     41  OH2 TIP3W  47      -8.620  -5.692  11.334  1.00  0.00      WT1  O 
+ATOM     42  H1  TIP3W  47      -8.105  -4.925  11.085  1.00  0.00      WT1  H 
+ATOM     43  H2  TIP3W  47      -9.530  -5.405  11.259  1.00  0.00      WT1  H 
+ATOM     44  OH2 TIP3W  48      -8.436  -1.690  -7.543  1.00  0.00      WT1  O 
+ATOM     45  H1  TIP3W  48      -7.767  -1.225  -8.045  1.00  0.00      WT1  H 
+ATOM     46  H2  TIP3W  48      -8.588  -2.497  -8.036  1.00  0.00      WT1  H 
+ATOM     47  OH2 TIP3W  52       6.691   5.085   2.081  1.00  0.00      WT1  O 
+ATOM     48  H1  TIP3W  52       6.475   5.235   3.001  1.00  0.00      WT1  H 
+ATOM     49  H2  TIP3W  52       7.223   4.289   2.086  1.00  0.00      WT1  H 
+ATOM     50  OH2 TIP3W  53       1.601  -9.449 -13.467  1.00  0.00      WT1  O 
+ATOM     51  H1  TIP3W  53       1.166  -8.999 -14.191  1.00  0.00      WT1  H 
+ATOM     52  H2  TIP3W  53       0.885  -9.814 -12.947  1.00  0.00      WT1  H 
+ATOM     53  OH2 TIP3W  55      -8.850 -10.809   7.703  1.00  0.00      WT1  O 
+ATOM     54  H1  TIP3W  55      -9.225 -11.316   8.423  1.00  0.00      WT1  H 
+ATOM     55  H2  TIP3W  55      -8.022 -11.247   7.507  1.00  0.00      WT1  H 
+ATOM     56  OH2 TIP3W  64      -7.017 -10.237  13.142  1.00  0.00      WT1  O 
+ATOM     57  H1  TIP3W  64      -7.966 -10.316  13.048  1.00  0.00      WT1  H 
+ATOM     58  H2  TIP3W  64      -6.684 -11.117  12.966  1.00  0.00      WT1  H 
+ATOM     59  OH2 TIP3W  67      10.500  -7.114   4.801  1.00  0.00      WT1  O 
+ATOM     60  H1  TIP3W  67      11.118  -7.641   5.307  1.00  0.00      WT1  H 
+ATOM     61  H2  TIP3W  67       9.817  -7.730   4.538  1.00  0.00      WT1  H 
+ATOM     62  OH2 TIP3W  68      -8.383   0.701  -5.699  1.00  0.00      WT1  O 
+ATOM     63  H1  TIP3W  68      -8.823   1.368  -6.226  1.00  0.00      WT1  H 
+ATOM     64  H2  TIP3W  68      -7.983   0.113  -6.340  1.00  0.00      WT1  H 
+ATOM     65  OH2 TIP3W  76      -3.699  11.890   6.825  1.00  0.00      WT1  O 
+ATOM     66  H1  TIP3W  76      -4.284  12.640   6.936  1.00  0.00      WT1  H 
+ATOM     67  H2  TIP3W  76      -3.172  11.876   7.623  1.00  0.00      WT1  H 
+ATOM     68  OH2 TIP3W  87       7.184  -8.475 -12.211  1.00  0.00      WT1  O 
+ATOM     69  H1  TIP3W  87       6.258  -8.272 -12.073  1.00  0.00      WT1  H 
+ATOM     70  H2  TIP3W  87       7.568  -8.453 -11.335  1.00  0.00      WT1  H 
+ATOM     71  OH2 TIP3W  88      -7.696  10.041   2.602  1.00  0.00      WT1  O 
+ATOM     72  H1  TIP3W  88      -7.655  10.892   2.167  1.00  0.00      WT1  H 
+ATOM     73  H2  TIP3W  88      -7.724  10.249   3.536  1.00  0.00      WT1  H 
+ATOM     74  OH2 TIP3W  94       9.198  -0.975   8.919  1.00  0.00      WT1  O 
+ATOM     75  H1  TIP3W  94       9.300  -1.592   9.644  1.00  0.00      WT1  H 
+ATOM     76  H2  TIP3W  94       8.253  -0.829   8.861  1.00  0.00      WT1  H 
+ATOM     77  OH2 TIP3W  95     -13.608 -11.400 -11.832  1.00  0.00      WT1  O 
+ATOM     78  H1  TIP3W  95     -13.947 -10.686 -12.373  1.00  0.00      WT1  H 
+ATOM     79  H2  TIP3W  95     -14.371 -11.722 -11.353  1.00  0.00      WT1  H 
+ATOM     80  OH2 TIP3W 108     -11.946  -0.166  12.007  1.00  0.00      WT1  O 
+ATOM     81  H1  TIP3W 108     -12.477  -0.755  11.471  1.00  0.00      WT1  H 
+ATOM     82  H2  TIP3W 108     -12.445  -0.063  12.817  1.00  0.00      WT1  H 
+ATOM     83  OH2 TIP3W 111      -7.943   7.864  -9.812  1.00  0.00      WT1  O 
+ATOM     84  H1  TIP3W 111      -7.594   7.810  -8.922  1.00  0.00      WT1  H 
+ATOM     85  H2  TIP3W 111      -7.737   7.014 -10.202  1.00  0.00      WT1  H 
+ATOM     86  OH2 TIP3W 112      -8.010  11.159  -2.836  1.00  0.00      WT1  O 
+ATOM     87  H1  TIP3W 112      -8.688  10.533  -2.585  1.00  0.00      WT1  H 
+ATOM     88  H2  TIP3W 112      -7.377  11.129  -2.119  1.00  0.00      WT1  H 
+ATOM     89  OH2 TIP3W 113      14.041   9.234   3.658  1.00  0.00      WT1  O 
+ATOM     90  H1  TIP3W 113      13.561   9.378   4.473  1.00  0.00      WT1  H 
+ATOM     91  H2  TIP3W 113      13.418   8.779   3.090  1.00  0.00      WT1  H 
+ATOM     92  OH2 TIP3W 115     -11.636   0.731   7.811  1.00  0.00      WT1  O 
+ATOM     93  H1  TIP3W 115     -10.799   1.185   7.713  1.00  0.00      WT1  H 
+ATOM     94  H2  TIP3W 115     -11.423  -0.194   7.684  1.00  0.00      WT1  H 
+ATOM     95  OH2 TIP3W 116       8.903  -9.507   4.921  1.00  0.00      WT1  O 
+ATOM     96  H1  TIP3W 116       8.904  -9.766   5.842  1.00  0.00      WT1  H 
+ATOM     97  H2  TIP3W 116       7.981  -9.351   4.716  1.00  0.00      WT1  H 
+ATOM     98  OH2 TIP3W 125     -11.776  -6.837  11.800  1.00  0.00      WT1  O 
+ATOM     99  H1  TIP3W 125     -12.391  -6.959  11.076  1.00  0.00      WT1  H 
+ATOM    100  H2  TIP3W 125     -12.234  -7.184  12.565  1.00  0.00      WT1  H 
+ATOM    101  OH2 TIP3W 130      10.211  -6.400  -7.757  1.00  0.00      WT1  O 
+ATOM    102  H1  TIP3W 130      10.878  -6.832  -7.223  1.00  0.00      WT1  H 
+ATOM    103  H2  TIP3W 130      10.401  -5.466  -7.671  1.00  0.00      WT1  H 
+ATOM    104  OH2 TIP3W 133       1.924 -12.493   9.579  1.00  0.00      WT1  O 
+ATOM    105  H1  TIP3W 133       1.779 -12.123   8.709  1.00  0.00      WT1  H 
+ATOM    106  H2  TIP3W 133       2.876 -12.548   9.662  1.00  0.00      WT1  H 
+ATOM    107  OH2 TIP3W 134       1.161  11.248  -1.590  1.00  0.00      WT1  O 
+ATOM    108  H1  TIP3W 134       1.244  11.713  -2.423  1.00  0.00      WT1  H 
+ATOM    109  H2  TIP3W 134       0.218  11.210  -1.430  1.00  0.00      WT1  H 
+ATOM    110  OH2 TIP3W 135      -8.946   5.589   7.303  1.00  0.00      WT1  O 
+ATOM    111  H1  TIP3W 135      -9.708   5.978   7.733  1.00  0.00      WT1  H 
+ATOM    112  H2  TIP3W 135      -8.838   6.097   6.500  1.00  0.00      WT1  H 
+ATOM    113  OH2 TIP3W 145       2.224  -7.522 -10.113  1.00  0.00      WT1  O 
+ATOM    114  H1  TIP3W 145       1.942  -7.385  -9.209  1.00  0.00      WT1  H 
+ATOM    115  H2  TIP3W 145       1.426  -7.772 -10.579  1.00  0.00      WT1  H 
+ATOM    116  OH2 TIP3W 149      -4.763 -13.957   9.288  1.00  0.00      WT1  O 
+ATOM    117  H1  TIP3W 149      -5.110 -13.423  10.003  1.00  0.00      WT1  H 
+ATOM    118  H2  TIP3W 149      -4.260 -14.644   9.725  1.00  0.00      WT1  H 
+ATOM    119  OH2 TIP3W 150      -9.448   6.010  10.555  1.00  0.00      WT1  O 
+ATOM    120  H1  TIP3W 150      -8.820   6.503  11.084  1.00  0.00      WT1  H 
+ATOM    121  H2  TIP3W 150      -9.560   5.183  11.024  1.00  0.00      WT1  H 
+ATOM    122  OH2 TIP3W 152     -11.233  -2.474   7.695  1.00  0.00      WT1  O 
+ATOM    123  H1  TIP3W 152     -11.617  -2.905   8.459  1.00  0.00      WT1  H 
+ATOM    124  H2  TIP3W 152     -10.291  -2.486   7.861  1.00  0.00      WT1  H 
+ATOM    125  OH2 TIP3W 153      -8.680  -5.546   7.603  1.00  0.00      WT1  O 
+ATOM    126  H1  TIP3W 153      -8.714  -5.103   6.755  1.00  0.00      WT1  H 
+ATOM    127  H2  TIP3W 153      -8.080  -6.279   7.467  1.00  0.00      WT1  H 
+ATOM    128  OH2 TIP3W 167       7.785  13.524 -12.739  1.00  0.00      WT1  O 
+ATOM    129  H1  TIP3W 167       7.549  12.875 -12.077  1.00  0.00      WT1  H 
+ATOM    130  H2  TIP3W 167       7.838  14.350 -12.258  1.00  0.00      WT1  H 
+ATOM    131  OH2 TIP3W 239      -0.650   3.606   7.093  1.00  0.00      WT1  O 
+ATOM    132  H1  TIP3W 239      -0.189   3.651   6.255  1.00  0.00      WT1  H 
+ATOM    133  H2  TIP3W 239       0.008   3.854   7.742  1.00  0.00      WT1  H 
+ATOM    134  OH2 TIP3W 261      12.153   8.224 -12.505  1.00  0.00      WT1  O 
+ATOM    135  H1  TIP3W 261      12.776   8.922 -12.306  1.00  0.00      WT1  H 
+ATOM    136  H2  TIP3W 261      12.568   7.725 -13.208  1.00  0.00      WT1  H 
+ATOM    137  OH2 TIP3W 365       8.629  10.570   4.305  1.00  0.00      WT1  O 
+ATOM    138  H1  TIP3W 365       8.528  11.200   3.591  1.00  0.00      WT1  H 
+ATOM    139  H2  TIP3W 365       8.925  11.095   5.049  1.00  0.00      WT1  H 
+ATOM    140  OH2 TIP3W 424      -5.964  -5.224  -7.031  1.00  0.00      WT1  O 
+ATOM    141  H1  TIP3W 424      -6.742  -5.722  -7.284  1.00  0.00      WT1  H 
+ATOM    142  H2  TIP3W 424      -5.632  -5.675  -6.255  1.00  0.00      WT1  H 
+ATOM    143  OH2 TIP3W 443       6.727  -4.920   1.700  1.00  0.00      WT1  O 
+ATOM    144  H1  TIP3W 443       6.661  -3.977   1.545  1.00  0.00      WT1  H 
+ATOM    145  H2  TIP3W 443       7.640  -5.131   1.506  1.00  0.00      WT1  H 
+ATOM    146  OH2 TIP3W 450       9.886   7.289   8.923  1.00  0.00      WT1  O 
+ATOM    147  H1  TIP3W 450      10.540   6.921   9.518  1.00  0.00      WT1  H 
+ATOM    148  H2  TIP3W 450      10.102   6.916   8.069  1.00  0.00      WT1  H 
+ATOM    149  OH2 TIP3W 465      -7.458 -13.524  10.835  1.00  0.00      WT1  O 
+ATOM    150  H1  TIP3W 465      -8.151 -12.865  10.868  1.00  0.00      WT1  H 
+ATOM    151  H2  TIP3W 465      -7.130 -13.573  11.732  1.00  0.00      WT1  H 
+ATOM    152  OH2 TIP3W 466     -10.870   3.169  -3.318  1.00  0.00      WT1  O 
+ATOM    153  H1  TIP3W 466     -10.734   3.496  -2.429  1.00  0.00      WT1  H 
+ATOM    154  H2  TIP3W 466     -10.078   2.667  -3.512  1.00  0.00      WT1  H 
+ATOM    155  OH2 TIP3W 469      -4.668  12.651  -4.219  1.00  0.00      WT1  O 
+ATOM    156  H1  TIP3W 469      -5.116  11.839  -4.458  1.00  0.00      WT1  H 
+ATOM    157  H2  TIP3W 469      -5.346  13.325  -4.279  1.00  0.00      WT1  H 
+ATOM    158  OH2 TIP3W 484      -5.756 -10.988  -0.530  1.00  0.00      WT1  O 
+ATOM    159  H1  TIP3W 484      -5.527 -11.835  -0.149  1.00  0.00      WT1  H 
+ATOM    160  H2  TIP3W 484      -4.929 -10.647  -0.871  1.00  0.00      WT1  H 
+ATOM    161  OH2 TIP3W 485     -13.097  -1.369 -11.310  1.00  0.00      WT1  O 
+ATOM    162  H1  TIP3W 485     -13.768  -1.937 -10.933  1.00  0.00      WT1  H 
+ATOM    163  H2  TIP3W 485     -12.489  -1.203 -10.590  1.00  0.00      WT1  H 
+ATOM    164  OH2 TIP3W 486     -13.844 -12.316  -7.979  1.00  0.00      WT1  O 
+ATOM    165  H1  TIP3W 486     -13.105 -11.708  -7.996  1.00  0.00      WT1  H 
+ATOM    166  H2  TIP3W 486     -13.440 -13.182  -7.917  1.00  0.00      WT1  H 
+ATOM    167  OH2 TIP3W 489       8.495   3.342  10.510  1.00  0.00      WT1  O 
+ATOM    168  H1  TIP3W 489       9.443   3.366  10.639  1.00  0.00      WT1  H 
+ATOM    169  H2  TIP3W 489       8.149   3.955  11.158  1.00  0.00      WT1  H 
+ATOM    170  OH2 TIP3W 491      -4.685  -6.257   7.021  1.00  0.00      WT1  O 
+ATOM    171  H1  TIP3W 491      -5.146  -5.770   6.338  1.00  0.00      WT1  H 
+ATOM    172  H2  TIP3W 491      -4.437  -7.081   6.602  1.00  0.00      WT1  H 
+ATOM    173  OH2 TIP3W 495      -9.278 -13.639   8.736  1.00  0.00      WT1  O 
+ATOM    174  H1  TIP3W 495      -9.002 -13.954   7.875  1.00  0.00      WT1  H 
+ATOM    175  H2  TIP3W 495      -8.494 -13.710   9.280  1.00  0.00      WT1  H 
+ATOM    176  OH2 TIP3W 503     -12.277  -6.315  -5.886  1.00  0.00      WT1  O 
+ATOM    177  H1  TIP3W 503     -12.902  -6.764  -6.455  1.00  0.00      WT1  H 
+ATOM    178  H2  TIP3W 503     -12.818  -5.897  -5.217  1.00  0.00      WT1  H 
+ATOM    179  OH2 TIP3W 506      -9.543  13.081  -3.783  1.00  0.00      WT1  O 
+ATOM    180  H1  TIP3W 506      -8.964  12.415  -3.413  1.00  0.00      WT1  H 
+ATOM    181  H2  TIP3W 506      -9.322  13.101  -4.714  1.00  0.00      WT1  H 
+ATOM    182  OH2 TIP3W 507      12.691  -4.289 -12.378  1.00  0.00      WT1  O 
+ATOM    183  H1  TIP3W 507      13.257  -4.244 -13.148  1.00  0.00      WT1  H 
+ATOM    184  H2  TIP3W 507      13.296  -4.313 -11.636  1.00  0.00      WT1  H 
+ATOM    185  OH2 TIP3W 509     -13.017  -6.766 -13.322  1.00  0.00      WT1  O 
+ATOM    186  H1  TIP3W 509     -12.134  -6.747 -13.692  1.00  0.00      WT1  H 
+ATOM    187  H2  TIP3W 509     -12.914  -6.419 -12.436  1.00  0.00      WT1  H 
+ATOM    188  OH2 TIP3W 511      -9.403  10.966   8.760  1.00  0.00      WT1  O 
+ATOM    189  H1  TIP3W 511      -8.542  11.185   9.118  1.00  0.00      WT1  H 
+ATOM    190  H2  TIP3W 511      -9.771  10.341   9.384  1.00  0.00      WT1  H 
+ATOM    191  OH2 TIP3W 512       9.136  -1.314  -6.093  1.00  0.00      WT1  O 
+ATOM    192  H1  TIP3W 512       9.950  -0.856  -6.300  1.00  0.00      WT1  H 
+ATOM    193  H2  TIP3W 512       8.468  -0.861  -6.606  1.00  0.00      WT1  H 
+ATOM    194  OH2 TIP3W 515      -5.086   6.060   9.915  1.00  0.00      WT1  O 
+ATOM    195  H1  TIP3W 515      -5.703   6.786   9.822  1.00  0.00      WT1  H 
+ATOM    196  H2  TIP3W 515      -4.247   6.480  10.100  1.00  0.00      WT1  H 
+ATOM    197  OH2 TIP3W 517     -11.923 -11.143   3.824  1.00  0.00      WT1  O 
+ATOM    198  H1  TIP3W 517     -11.796 -12.069   4.031  1.00  0.00      WT1  H 
+ATOM    199  H2  TIP3W 517     -11.513 -10.676   4.552  1.00  0.00      WT1  H 
+ATOM    200  OH2 TIP3W 528      13.351  -1.197   7.282  1.00  0.00      WT1  O 
+ATOM    201  H1  TIP3W 528      12.473  -0.845   7.137  1.00  0.00      WT1  H 
+ATOM    202  H2  TIP3W 528      13.583  -1.612   6.451  1.00  0.00      WT1  H 
+ATOM    203  OH2 TIP3W 529     -10.955  -8.989  -4.716  1.00  0.00      WT1  O 
+ATOM    204  H1  TIP3W 529     -11.384  -9.462  -4.004  1.00  0.00      WT1  H 
+ATOM    205  H2  TIP3W 529     -11.591  -8.323  -4.979  1.00  0.00      WT1  H 
+ATOM    206  OH2 TIP3W 533      -6.030   1.093   2.363  1.00  0.00      WT1  O 
+ATOM    207  H1  TIP3W 533      -6.365   0.495   3.032  1.00  0.00      WT1  H 
+ATOM    208  H2  TIP3W 533      -5.159   1.337   2.675  1.00  0.00      WT1  H 
+ATOM    209  OH2 TIP3W 534       8.717  -7.732  -9.893  1.00  0.00      WT1  O 
+ATOM    210  H1  TIP3W 534       9.005  -7.646  -8.984  1.00  0.00      WT1  H 
+ATOM    211  H2  TIP3W 534       8.838  -6.859 -10.267  1.00  0.00      WT1  H 
+ATOM    212  OH2 TIP3W 535     -10.675   6.671  -0.641  1.00  0.00      WT1  O 
+ATOM    213  H1  TIP3W 535     -11.504   6.694  -1.119  1.00  0.00      WT1  H 
+ATOM    214  H2  TIP3W 535     -10.901   6.955   0.245  1.00  0.00      WT1  H 
+ATOM    215  OH2 TIP3W 543     -11.661   5.522  13.065  1.00  0.00      WT1  O 
+ATOM    216  H1  TIP3W 543     -10.808   5.867  13.330  1.00  0.00      WT1  H 
+ATOM    217  H2  TIP3W 543     -12.112   6.272  12.678  1.00  0.00      WT1  H 
+ATOM    218  OH2 TIP3W 549      13.711   1.923   7.150  1.00  0.00      WT1  O 
+ATOM    219  H1  TIP3W 549      12.906   1.584   7.541  1.00  0.00      WT1  H 
+ATOM    220  H2  TIP3W 549      14.403   1.362   7.500  1.00  0.00      WT1  H 
+ATOM    221  OH2 TIP3W 550      -4.885   8.645   3.282  1.00  0.00      WT1  O 
+ATOM    222  H1  TIP3W 550      -4.475   8.457   4.127  1.00  0.00      WT1  H 
+ATOM    223  H2  TIP3W 550      -5.814   8.753   3.485  1.00  0.00      WT1  H 
+ATOM    224  OH2 TIP3W 551      10.551  12.481   6.141  1.00  0.00      WT1  O 
+ATOM    225  H1  TIP3W 551      10.628  13.062   6.898  1.00  0.00      WT1  H 
+ATOM    226  H2  TIP3W 551      10.161  13.027   5.458  1.00  0.00      WT1  H 
+ATOM    227  OH2 TIP3W 552       0.533   6.431  11.779  1.00  0.00      WT1  O 
+ATOM    228  H1  TIP3W 552       0.445   5.488  11.919  1.00  0.00      WT1  H 
+ATOM    229  H2  TIP3W 552      -0.297   6.797  12.086  1.00  0.00      WT1  H 
+ATOM    230  OH2 TIP3W 554      11.875  -1.493  -8.664  1.00  0.00      WT1  O 
+ATOM    231  H1  TIP3W 554      11.727  -0.672  -9.133  1.00  0.00      WT1  H 
+ATOM    232  H2  TIP3W 554      12.643  -1.323  -8.118  1.00  0.00      WT1  H 
+ATOM    233  OH2 TIP3W 558     -10.923  -6.941   4.555  1.00  0.00      WT1  O 
+ATOM    234  H1  TIP3W 558     -10.585  -6.060   4.713  1.00  0.00      WT1  H 
+ATOM    235  H2  TIP3W 558     -10.400  -7.271   3.824  1.00  0.00      WT1  H 
+ATOM    236  OH2 TIP3W 562     -13.034  13.051   8.363  1.00  0.00      WT1  O 
+ATOM    237  H1  TIP3W 562     -12.517  13.083   9.169  1.00  0.00      WT1  H 
+ATOM    238  H2  TIP3W 562     -13.689  13.741   8.470  1.00  0.00      WT1  H 
+ATOM    239  OH2 TIP3W 568      -1.518   1.902 -11.073  1.00  0.00      WT1  O 
+ATOM    240  H1  TIP3W 568      -0.631   2.262 -11.054  1.00  0.00      WT1  H 
+ATOM    241  H2  TIP3W 568      -1.397   0.978 -11.293  1.00  0.00      WT1  H 
+ATOM    242  OH2 TIP3W 575       0.855   4.702   9.151  1.00  0.00      WT1  O 
+ATOM    243  H1  TIP3W 575       0.234   5.314   9.547  1.00  0.00      WT1  H 
+ATOM    244  H2  TIP3W 575       0.953   4.005   9.800  1.00  0.00      WT1  H 
+ATOM    245  OH2 TIP3W 576       6.763 -11.645   9.092  1.00  0.00      WT1  O 
+ATOM    246  H1  TIP3W 576       7.544 -11.114   9.246  1.00  0.00      WT1  H 
+ATOM    247  H2  TIP3W 576       6.476 -11.401   8.212  1.00  0.00      WT1  H 
+ATOM    248  OH2 TIP3W 584       9.296   8.012  -8.782  1.00  0.00      WT1  O 
+ATOM    249  H1  TIP3W 584      10.034   7.474  -9.068  1.00  0.00      WT1  H 
+ATOM    250  H2  TIP3W 584       9.396   8.833  -9.264  1.00  0.00      WT1  H 
+ATOM    251  OH2 TIP3W 591       7.313  -8.326  -7.216  1.00  0.00      WT1  O 
+ATOM    252  H1  TIP3W 591       7.089  -7.550  -7.729  1.00  0.00      WT1  H 
+ATOM    253  H2  TIP3W 591       7.074  -8.097  -6.317  1.00  0.00      WT1  H 
+ATOM    254  OH2 TIP3W 592      -2.003  -9.343 -11.791  1.00  0.00      WT1  O 
+ATOM    255  H1  TIP3W 592      -1.856 -10.129 -11.265  1.00  0.00      WT1  H 
+ATOM    256  H2  TIP3W 592      -2.835  -8.993 -11.473  1.00  0.00      WT1  H 
+ATOM    257  OH2 TIP3W 593       2.322  -3.121   3.505  1.00  0.00      WT1  O 
+ATOM    258  H1  TIP3W 593       3.025  -3.496   2.975  1.00  0.00      WT1  H 
+ATOM    259  H2  TIP3W 593       2.708  -3.012   4.374  1.00  0.00      WT1  H 
+ATOM    260  OH2 TIP3W 594       3.551  11.811  -0.178  1.00  0.00      WT1  O 
+ATOM    261  H1  TIP3W 594       3.101  11.402  -0.918  1.00  0.00      WT1  H 
+ATOM    262  H2  TIP3W 594       3.884  11.075   0.336  1.00  0.00      WT1  H 
+ATOM    263  OH2 TIP3W 595      -7.789  -2.991   6.163  1.00  0.00      WT1  O 
+ATOM    264  H1  TIP3W 595      -8.116  -2.113   6.355  1.00  0.00      WT1  H 
+ATOM    265  H2  TIP3W 595      -6.838  -2.916   6.241  1.00  0.00      WT1  H 
+ATOM    266  OH2 TIP3W 602      10.928   2.441  -3.043  1.00  0.00      WT1  O 
+ATOM    267  H1  TIP3W 602      10.717   1.876  -2.300  1.00  0.00      WT1  H 
+ATOM    268  H2  TIP3W 602      11.868   2.323  -3.175  1.00  0.00      WT1  H 
+ATOM    269  OH2 TIP3W 612      -3.501   0.350  10.532  1.00  0.00      WT1  O 
+ATOM    270  H1  TIP3W 612      -3.532  -0.564  10.813  1.00  0.00      WT1  H 
+ATOM    271  H2  TIP3W 612      -4.397   0.549  10.260  1.00  0.00      WT1  H 
+ATOM    272  OH2 TIP3W 613      -5.885   8.831  12.154  1.00  0.00      WT1  O 
+ATOM    273  H1  TIP3W 613      -6.286   7.980  12.333  1.00  0.00      WT1  H 
+ATOM    274  H2  TIP3W 613      -4.943   8.665  12.193  1.00  0.00      WT1  H 
+ATOM    275  OH2 TIP3W 632     -10.298  -3.751  -6.442  1.00  0.00      WT1  O 
+ATOM    276  H1  TIP3W 632     -10.763  -4.588  -6.454  1.00  0.00      WT1  H 
+ATOM    277  H2  TIP3W 632      -9.779  -3.753  -7.246  1.00  0.00      WT1  H 
+ATOM    278  OH2 TIP3W 634      -4.533   1.709  -8.242  1.00  0.00      WT1  O 
+ATOM    279  H1  TIP3W 634      -5.275   2.180  -7.864  1.00  0.00      WT1  H 
+ATOM    280  H2  TIP3W 634      -4.209   2.286  -8.933  1.00  0.00      WT1  H 
+ATOM    281  OH2 TIP3W 635      11.311   2.377  10.508  1.00  0.00      WT1  O 
+ATOM    282  H1  TIP3W 635      11.971   2.410   9.816  1.00  0.00      WT1  H 
+ATOM    283  H2  TIP3W 635      11.812   2.224  11.310  1.00  0.00      WT1  H 
+ATOM    284  OH2 TIP3W 638       9.596 -11.216   7.117  1.00  0.00      WT1  O 
+ATOM    285  H1  TIP3W 638      10.495 -11.203   6.789  1.00  0.00      WT1  H 
+ATOM    286  H2  TIP3W 638       9.161 -11.893   6.600  1.00  0.00      WT1  H 
+ATOM    287  OH2 TIP3W 639      10.987  -3.825  -7.722  1.00  0.00      WT1  O 
+ATOM    288  H1  TIP3W 639      11.623  -3.268  -8.171  1.00  0.00      WT1  H 
+ATOM    289  H2  TIP3W 639      10.241  -3.249  -7.553  1.00  0.00      WT1  H 
+ATOM    290  OH2 TIP3W 640       8.842   9.914   7.919  1.00  0.00      WT1  O 
+ATOM    291  H1  TIP3W 640       9.208   9.163   8.387  1.00  0.00      WT1  H 
+ATOM    292  H2  TIP3W 640       9.056  10.667   8.469  1.00  0.00      WT1  H 
+ATOM    293  OH2 TIP3W 659      -1.176  -0.935   1.642  1.00  0.00      WT1  O 
+ATOM    294  H1  TIP3W 659      -0.605  -0.784   2.396  1.00  0.00      WT1  H 
+ATOM    295  H2  TIP3W 659      -1.903  -0.325   1.766  1.00  0.00      WT1  H 
+ATOM    296  OH2 TIP3W 662       2.369   6.896   4.541  1.00  0.00      WT1  O 
+ATOM    297  H1  TIP3W 662       1.454   7.172   4.603  1.00  0.00      WT1  H 
+ATOM    298  H2  TIP3W 662       2.417   6.103   5.075  1.00  0.00      WT1  H 
+ATOM    299  OH2 TIP3W 822      -7.352  -9.831  -8.174  1.00  0.00      WT1  O 
+ATOM    300  H1  TIP3W 822      -6.917 -10.670  -8.326  1.00  0.00      WT1  H 
+ATOM    301  H2  TIP3W 822      -8.033  -9.789  -8.845  1.00  0.00      WT1  H 
+ATOM    302  OH2 TIP3W 849      12.292   1.085 -12.390  1.00  0.00      WT1  O 
+ATOM    303  H1  TIP3W 849      11.707   0.935 -11.647  1.00  0.00      WT1  H 
+ATOM    304  H2  TIP3W 849      13.150   1.234 -11.994  1.00  0.00      WT1  H 
+ATOM    305  OH2 TIP3W 867     -11.049 -12.947  -2.464  1.00  0.00      WT1  O 
+ATOM    306  H1  TIP3W 867     -10.887 -13.736  -2.983  1.00  0.00      WT1  H 
+ATOM    307  H2  TIP3W 867     -11.690 -12.452  -2.974  1.00  0.00      WT1  H 
+ATOM    308  OH2 TIP3W 887     -12.754   3.157  13.569  1.00  0.00      WT1  O 
+ATOM    309  H1  TIP3W 887     -11.995   2.661  13.877  1.00  0.00      WT1  H 
+ATOM    310  H2  TIP3W 887     -12.381   3.932  13.150  1.00  0.00      WT1  H 
+ATOM    311  OH2 TIP3W 889      11.987  -5.737   9.721  1.00  0.00      WT1  O 
+ATOM    312  H1  TIP3W 889      12.190  -5.216  10.498  1.00  0.00      WT1  H 
+ATOM    313  H2  TIP3W 889      12.161  -5.149   8.986  1.00  0.00      WT1  H 
+ATOM    314  OH2 TIP3W 906     -11.015   8.055   7.068  1.00  0.00      WT1  O 
+ATOM    315  H1  TIP3W 906     -10.098   8.310   7.170  1.00  0.00      WT1  H 
+ATOM    316  H2  TIP3W 906     -11.254   8.367   6.195  1.00  0.00      WT1  H 
+ATOM    317  OH2 TIP3W 907       6.057  -1.740 -11.765  1.00  0.00      WT1  O 
+ATOM    318  H1  TIP3W 907       5.962  -1.269 -12.592  1.00  0.00      WT1  H 
+ATOM    319  H2  TIP3W 907       5.987  -2.664 -12.005  1.00  0.00      WT1  H 
+ATOM    320  OH2 TIP3W 908      -8.294  -6.413  -7.590  1.00  0.00      WT1  O 
+ATOM    321  H1  TIP3W 908      -9.187  -6.454  -7.931  1.00  0.00      WT1  H 
+ATOM    322  H2  TIP3W 908      -8.371  -6.702  -6.681  1.00  0.00      WT1  H 
+ATOM    323  OH2 TIP3W 911     -10.479  11.533  -7.474  1.00  0.00      WT1  O 
+ATOM    324  H1  TIP3W 911      -9.964  11.142  -8.180  1.00  0.00      WT1  H 
+ATOM    325  H2  TIP3W 911      -9.839  12.012  -6.947  1.00  0.00      WT1  H 
+ATOM    326  OH2 TIP3W 912     -13.187  -2.705  -0.986  1.00  0.00      WT1  O 
+ATOM    327  H1  TIP3W 912     -12.297  -3.001  -1.177  1.00  0.00      WT1  H 
+ATOM    328  H2  TIP3W 912     -13.281  -2.820  -0.041  1.00  0.00      WT1  H 
+ATOM    329  OH2 TIP3W 924      -5.113  -5.022 -11.947  1.00  0.00      WT1  O 
+ATOM    330  H1  TIP3W 924      -5.701  -5.715 -12.246  1.00  0.00      WT1  H 
+ATOM    331  H2  TIP3W 924      -5.639  -4.224 -11.997  1.00  0.00      WT1  H 
+ATOM    332  OH2 TIP3W 927     -10.032  -2.968   2.388  1.00  0.00      WT1  O 
+ATOM    333  H1  TIP3W 927      -9.687  -3.424   1.620  1.00  0.00      WT1  H 
+ATOM    334  H2  TIP3W 927      -9.815  -2.048   2.238  1.00  0.00      WT1  H 
+ATOM    335  OH2 TIP3W 928       4.826  -9.028  -1.953  1.00  0.00      WT1  O 
+ATOM    336  H1  TIP3W 928       5.020  -9.961  -1.865  1.00  0.00      WT1  H 
+ATOM    337  H2  TIP3W 928       5.153  -8.796  -2.822  1.00  0.00      WT1  H 
+ATOM    338  OH2 TIP3W 929      -3.244 -12.512   5.256  1.00  0.00      WT1  O 
+ATOM    339  H1  TIP3W 929      -2.636 -12.499   5.995  1.00  0.00      WT1  H 
+ATOM    340  H2  TIP3W 929      -3.102 -11.675   4.814  1.00  0.00      WT1  H 
+ATOM    341  OH2 TIP3W 930       4.406  -5.397   3.975  1.00  0.00      WT1  O 
+ATOM    342  H1  TIP3W 930       3.865  -5.590   4.741  1.00  0.00      WT1  H 
+ATOM    343  H2  TIP3W 930       5.238  -5.095   4.339  1.00  0.00      WT1  H 
+ATOM    344  OH2 TIP3W 932      -1.791  -7.557   1.971  1.00  0.00      WT1  O 
+ATOM    345  H1  TIP3W 932      -1.220  -7.874   2.671  1.00  0.00      WT1  H 
+ATOM    346  H2  TIP3W 932      -1.266  -6.904   1.510  1.00  0.00      WT1  H 
+ATOM    347  OH2 TIP3W 933     -11.328  -7.705  -0.830  1.00  0.00      WT1  O 
+ATOM    348  H1  TIP3W 933     -10.936  -6.994  -1.337  1.00  0.00      WT1  H 
+ATOM    349  H2  TIP3W 933     -12.207  -7.804  -1.195  1.00  0.00      WT1  H 
+ATOM    350  OH2 TIP3W 936       9.027  -5.025 -11.861  1.00  0.00      WT1  O 
+ATOM    351  H1  TIP3W 936       8.730  -5.117 -12.766  1.00  0.00      WT1  H 
+ATOM    352  H2  TIP3W 936       8.263  -4.694 -11.389  1.00  0.00      WT1  H 
+ATOM    353  OH2 TIP3W 942       2.383 -10.571  -5.304  1.00  0.00      WT1  O 
+ATOM    354  H1  TIP3W 942       1.849 -11.148  -5.850  1.00  0.00      WT1  H 
+ATOM    355  H2  TIP3W 942       3.188 -10.443  -5.805  1.00  0.00      WT1  H 
+ATOM    356  OH2 TIP3W 947       9.623   9.584  -3.358  1.00  0.00      WT1  O 
+ATOM    357  H1  TIP3W 947       9.961   8.733  -3.637  1.00  0.00      WT1  H 
+ATOM    358  H2  TIP3W 947       8.686   9.439  -3.228  1.00  0.00      WT1  H 
+ATOM    359  OH2 TIP3W 948      -0.760  -9.871  -2.688  1.00  0.00      WT1  O 
+ATOM    360  H1  TIP3W 948      -0.130  -9.929  -1.969  1.00  0.00      WT1  H 
+ATOM    361  H2  TIP3W 948      -0.691  -8.967  -2.994  1.00  0.00      WT1  H 
+ATOM    362  OH2 TIP3W 949      -8.455 -12.610 -10.817  1.00  0.00      WT1  O 
+ATOM    363  H1  TIP3W 949      -9.165 -12.606 -11.459  1.00  0.00      WT1  H 
+ATOM    364  H2  TIP3W 949      -8.561 -11.787 -10.338  1.00  0.00      WT1  H 
+ATOM    365  OH2 TIP3W 950       4.937   4.165  -3.463  1.00  0.00      WT1  O 
+ATOM    366  H1  TIP3W 950       5.054   4.970  -2.959  1.00  0.00      WT1  H 
+ATOM    367  H2  TIP3W 950       5.044   4.435  -4.375  1.00  0.00      WT1  H 
+ATOM    368  OH2 TIP3W 951      -5.927  -0.469   0.122  1.00  0.00      WT1  O 
+ATOM    369  H1  TIP3W 951      -5.847   0.234   0.767  1.00  0.00      WT1  H 
+ATOM    370  H2  TIP3W 951      -6.838  -0.427  -0.167  1.00  0.00      WT1  H 
+ATOM    371  OH2 TIP3W 953     -13.161   4.637  -4.134  1.00  0.00      WT1  O 
+ATOM    372  H1  TIP3W 953     -12.427   4.119  -3.806  1.00  0.00      WT1  H 
+ATOM    373  H2  TIP3W 953     -13.209   5.387  -3.541  1.00  0.00      WT1  H 
+ATOM    374  OH2 TIP3W 964      12.788  12.044  11.763  1.00  0.00      WT1  O 
+ATOM    375  H1  TIP3W 964      12.002  12.510  11.476  1.00  0.00      WT1  H 
+ATOM    376  H2  TIP3W 964      13.325  12.716  12.182  1.00  0.00      WT1  H 
+ATOM    377  OH2 TIP3W 970      -4.736   9.722 -12.758  1.00  0.00      WT1  O 
+ATOM    378  H1  TIP3W 970      -4.960   8.882 -12.358  1.00  0.00      WT1  H 
+ATOM    379  H2  TIP3W 970      -3.895   9.958 -12.366  1.00  0.00      WT1  H 
+ATOM    380  OH2 TIP3W 972     -11.485   4.715 -11.804  1.00  0.00      WT1  O 
+ATOM    381  H1  TIP3W 972     -11.453   4.948 -12.731  1.00  0.00      WT1  H 
+ATOM    382  H2  TIP3W 972     -12.190   5.254 -11.445  1.00  0.00      WT1  H 
+ATOM    383  OH2 TIP3W 973       4.400   9.285  10.794  1.00  0.00      WT1  O 
+ATOM    384  H1  TIP3W 973       4.798   9.313   9.924  1.00  0.00      WT1  H 
+ATOM    385  H2  TIP3W 973       4.897   8.615  11.264  1.00  0.00      WT1  H 
+ATOM    386  OH2 TIP3W 974       0.887  -2.877   9.398  1.00  0.00      WT1  O 
+ATOM    387  H1  TIP3W 974       0.178  -2.242   9.499  1.00  0.00      WT1  H 
+ATOM    388  H2  TIP3W 974       1.262  -2.959  10.275  1.00  0.00      WT1  H 
+ATOM    389  OH2 TIP3W 975      -4.414  -9.425   2.928  1.00  0.00      WT1  O 
+ATOM    390  H1  TIP3W 975      -5.311  -9.758   2.890  1.00  0.00      WT1  H 
+ATOM    391  H2  TIP3W 975      -4.323  -8.890   2.139  1.00  0.00      WT1  H 
+ATOM    392  OH2 TIP3W 977      -5.483  -0.389   7.049  1.00  0.00      WT1  O 
+ATOM    393  H1  TIP3W 977      -5.471  -1.318   7.280  1.00  0.00      WT1  H 
+ATOM    394  H2  TIP3W 977      -6.182  -0.017   7.588  1.00  0.00      WT1  H 
+ATOM    395  OH2 TIP3W 988      10.676  10.481  -9.744  1.00  0.00      WT1  O 
+ATOM    396  H1  TIP3W 988      11.571  10.695  -9.482  1.00  0.00      WT1  H 
+ATOM    397  H2  TIP3W 988      10.644  10.684 -10.679  1.00  0.00      WT1  H 
+ATOM    398  OH2 TIP3W 992       2.728  -9.093   0.154  1.00  0.00      WT1  O 
+ATOM    399  H1  TIP3W 992       2.019  -9.305  -0.452  1.00  0.00      WT1  H 
+ATOM    400  H2  TIP3W 992       3.517  -9.102  -0.387  1.00  0.00      WT1  H 
+ATOM    401  OH2 TIP3W 995      12.149  10.133   5.788  1.00  0.00      WT1  O 
+ATOM    402  H1  TIP3W 995      12.054   9.200   5.975  1.00  0.00      WT1  H 
+ATOM    403  H2  TIP3W 995      11.252  10.451   5.692  1.00  0.00      WT1  H 
+ATOM    404  OH2 TIP3W 996      -1.970  -4.366   3.856  1.00  0.00      WT1  O 
+ATOM    405  H1  TIP3W 996      -1.190  -4.613   3.359  1.00  0.00      WT1  H 
+ATOM    406  H2  TIP3W 996      -2.576  -5.095   3.729  1.00  0.00      WT1  H 
+ATOM    407  OH2 TIP3W1007      -6.907   0.870   8.903  1.00  0.00      WT1  O 
+ATOM    408  H1  TIP3W1007      -6.856   1.825   8.884  1.00  0.00      WT1  H 
+ATOM    409  H2  TIP3W1007      -7.076   0.657   9.821  1.00  0.00      WT1  H 
+ATOM    410  OH2 TIP3W1011      12.616  11.410   2.205  1.00  0.00      WT1  O 
+ATOM    411  H1  TIP3W1011      13.046  11.002   2.957  1.00  0.00      WT1  H 
+ATOM    412  H2  TIP3W1011      13.285  11.419   1.521  1.00  0.00      WT1  H 
+ATOM    413  OH2 TIP3W1013      -7.138   5.049  -2.499  1.00  0.00      WT1  O 
+ATOM    414  H1  TIP3W1013      -7.644   4.489  -1.910  1.00  0.00      WT1  H 
+ATOM    415  H2  TIP3W1013      -6.231   4.769  -2.376  1.00  0.00      WT1  H 
+ATOM    416  OH2 TIP3W1014      -0.056   3.194   1.701  1.00  0.00      WT1  O 
+ATOM    417  H1  TIP3W1014      -0.464   3.782   2.337  1.00  0.00      WT1  H 
+ATOM    418  H2  TIP3W1014      -0.121   3.659   0.867  1.00  0.00      WT1  H 
+ATOM    419  OH2 TIP3W1015       2.199   7.290  13.724  1.00  0.00      WT1  O 
+ATOM    420  H1  TIP3W1015       1.701   7.388  12.913  1.00  0.00      WT1  H 
+ATOM    421  H2  TIP3W1015       1.574   7.502  14.417  1.00  0.00      WT1  H 
+ATOM    422  OH2 TIP3W1018     -13.176  -0.594   0.866  1.00  0.00      WT1  O 
+ATOM    423  H1  TIP3W1018     -12.984  -0.974   0.009  1.00  0.00      WT1  H 
+ATOM    424  H2  TIP3W1018     -12.637   0.196   0.904  1.00  0.00      WT1  H 
+ATOM    425  OH2 TIP3W1027      -6.002   5.648   7.406  1.00  0.00      WT1  O 
+ATOM    426  H1  TIP3W1027      -6.952   5.750   7.467  1.00  0.00      WT1  H 
+ATOM    427  H2  TIP3W1027      -5.657   6.180   8.123  1.00  0.00      WT1  H 
+ATOM    428  OH2 TIP3W1032      -4.677  13.814 -13.335  1.00  0.00      WT1  O 
+ATOM    429  H1  TIP3W1032      -3.918  13.647 -13.894  1.00  0.00      WT1  H 
+ATOM    430  H2  TIP3W1032      -5.142  12.978 -13.306  1.00  0.00      WT1  H 
+ATOM    431  OH2 TIP3W1033     -12.360   7.393  -8.925  1.00  0.00      WT1  O 
+ATOM    432  H1  TIP3W1033     -11.949   8.007  -9.535  1.00  0.00      WT1  H 
+ATOM    433  H2  TIP3W1033     -11.708   7.269  -8.235  1.00  0.00      WT1  H 
+ATOM    434  OH2 TIP3W1040      -7.585  12.357   0.401  1.00  0.00      WT1  O 
+ATOM    435  H1  TIP3W1040      -7.887  13.036  -0.202  1.00  0.00      WT1  H 
+ATOM    436  H2  TIP3W1040      -6.661  12.235   0.182  1.00  0.00      WT1  H 
+ATOM    437  OH2 TIP3W1053     -11.046  -1.210  -6.042  1.00  0.00      WT1  O 
+ATOM    438  H1  TIP3W1053     -10.987  -2.144  -6.244  1.00  0.00      WT1  H 
+ATOM    439  H2  TIP3W1053     -10.140  -0.937  -5.900  1.00  0.00      WT1  H 
+ATOM    440  OH2 TIP3W1054      -0.016  -7.756   4.337  1.00  0.00      WT1  O 
+ATOM    441  H1  TIP3W1054       0.755  -7.404   3.892  1.00  0.00      WT1  H 
+ATOM    442  H2  TIP3W1054       0.252  -7.840   5.252  1.00  0.00      WT1  H 
+ATOM    443  OH2 TIP3W1058       6.035   7.462  -8.853  1.00  0.00      WT1  O 
+ATOM    444  H1  TIP3W1058       6.118   6.698  -9.424  1.00  0.00      WT1  H 
+ATOM    445  H2  TIP3W1058       6.584   8.130  -9.264  1.00  0.00      WT1  H 
+ATOM    446  OH2 TIP3W1059       6.790   6.798  11.893  1.00  0.00      WT1  O 
+ATOM    447  H1  TIP3W1059       7.705   6.597  12.085  1.00  0.00      WT1  H 
+ATOM    448  H2  TIP3W1059       6.512   7.363  12.614  1.00  0.00      WT1  H 
+ATOM    449  OH2 TIP3W1080     -14.074  10.213 -11.859  1.00  0.00      WT1  O 
+ATOM    450  H1  TIP3W1080     -14.064  10.235 -10.902  1.00  0.00      WT1  H 
+ATOM    451  H2  TIP3W1080     -13.848  11.106 -12.121  1.00  0.00      WT1  H 
+ATOM    452  OH2 TIP3W1100       4.882   7.558   7.791  1.00  0.00      WT1  O 
+ATOM    453  H1  TIP3W1100       5.684   7.067   7.974  1.00  0.00      WT1  H 
+ATOM    454  H2  TIP3W1100       5.118   8.471   7.956  1.00  0.00      WT1  H 
+ATOM    455  OH2 TIP3W1112     -11.786 -14.307 -13.575  1.00  0.00      WT1  O 
+ATOM    456  H1  TIP3W1112     -12.349 -13.793 -14.154  1.00  0.00      WT1  H 
+ATOM    457  H2  TIP3W1112     -11.446 -13.671 -12.945  1.00  0.00      WT1  H 
+ATOM    458  OH2 TIP3W1115       6.143   7.669   0.039  1.00  0.00      WT1  O 
+ATOM    459  H1  TIP3W1115       5.685   8.017   0.804  1.00  0.00      WT1  H 
+ATOM    460  H2  TIP3W1115       6.741   7.012   0.395  1.00  0.00      WT1  H 
+ATOM    461  OH2 TIP3W1117       9.416   3.050 -10.041  1.00  0.00      WT1  O 
+ATOM    462  H1  TIP3W1117       9.139   3.506 -10.836  1.00  0.00      WT1  H 
+ATOM    463  H2  TIP3W1117       9.495   2.134 -10.305  1.00  0.00      WT1  H 
+ATOM    464  OH2 TIP3W1118       5.168 -13.345  -0.210  1.00  0.00      WT1  O 
+ATOM    465  H1  TIP3W1118       4.420 -12.813   0.062  1.00  0.00      WT1  H 
+ATOM    466  H2  TIP3W1118       4.780 -14.157  -0.534  1.00  0.00      WT1  H 
+ATOM    467  OH2 TIP3W1272      -4.177 -10.468   8.916  1.00  0.00      WT1  O 
+ATOM    468  H1  TIP3W1272      -3.953  -9.613   8.547  1.00  0.00      WT1  H 
+ATOM    469  H2  TIP3W1272      -3.734 -11.098   8.348  1.00  0.00      WT1  H 
+ATOM    470  OH2 TIP3W1301     -11.419 -10.449  -7.438  1.00  0.00      WT1  O 
+ATOM    471  H1  TIP3W1301     -11.492  -9.900  -6.657  1.00  0.00      WT1  H 
+ATOM    472  H2  TIP3W1301     -10.692 -11.041  -7.248  1.00  0.00      WT1  H 
+ATOM    473  OH2 TIP3W1307      -4.585  13.059  -8.938  1.00  0.00      WT1  O 
+ATOM    474  H1  TIP3W1307      -4.293  13.578  -9.687  1.00  0.00      WT1  H 
+ATOM    475  H2  TIP3W1307      -3.851  13.090  -8.324  1.00  0.00      WT1  H 
+ATOM    476  OH2 TIP3W1308      -3.504   0.386  -0.894  1.00  0.00      WT1  O 
+ATOM    477  H1  TIP3W1308      -3.377   1.219  -0.442  1.00  0.00      WT1  H 
+ATOM    478  H2  TIP3W1308      -4.123  -0.094  -0.344  1.00  0.00      WT1  H 
+ATOM    479  OH2 TIP3W1313      -0.570  12.032 -12.932  1.00  0.00      WT1  O 
+ATOM    480  H1  TIP3W1313       0.221  11.542 -12.708  1.00  0.00      WT1  H 
+ATOM    481  H2  TIP3W1313      -0.259  12.919 -13.115  1.00  0.00      WT1  H 
+ATOM    482  OH2 TIP3W1326       4.512  -3.618   9.917  1.00  0.00      WT1  O 
+ATOM    483  H1  TIP3W1326       5.455  -3.700  10.054  1.00  0.00      WT1  H 
+ATOM    484  H2  TIP3W1326       4.295  -2.750  10.256  1.00  0.00      WT1  H 
+ATOM    485  OH2 TIP3W1327      -5.537  -1.528 -12.305  1.00  0.00      WT1  O 
+ATOM    486  H1  TIP3W1327      -4.817  -1.695 -11.696  1.00  0.00      WT1  H 
+ATOM    487  H2  TIP3W1327      -6.305  -1.419 -11.744  1.00  0.00      WT1  H 
+ATOM    488  OH2 TIP3W1328       4.908 -10.186   1.552  1.00  0.00      WT1  O 
+ATOM    489  H1  TIP3W1328       4.100  -9.722   1.331  1.00  0.00      WT1  H 
+ATOM    490  H2  TIP3W1328       5.559  -9.837   0.944  1.00  0.00      WT1  H 
+ATOM    491  OH2 TIP3W1329       4.870  -0.404  13.403  1.00  0.00      WT1  O 
+ATOM    492  H1  TIP3W1329       5.265   0.426  13.138  1.00  0.00      WT1  H 
+ATOM    493  H2  TIP3W1329       5.466  -1.072  13.064  1.00  0.00      WT1  H 
+ATOM    494  OH2 TIP3W1330       8.179   8.092   5.236  1.00  0.00      WT1  O 
+ATOM    495  H1  TIP3W1330       8.329   9.037   5.190  1.00  0.00      WT1  H 
+ATOM    496  H2  TIP3W1330       7.249   7.987   5.033  1.00  0.00      WT1  H 
+ATOM    497  OH2 TIP3W1333       2.522  -5.990  -0.791  1.00  0.00      WT1  O 
+ATOM    498  H1  TIP3W1333       3.423  -5.696  -0.656  1.00  0.00      WT1  H 
+ATOM    499  H2  TIP3W1333       2.335  -6.547  -0.035  1.00  0.00      WT1  H 
+ATOM    500  OH2 TIP3W1344     -12.783  12.989  -7.802  1.00  0.00      WT1  O 
+ATOM    501  H1  TIP3W1344     -11.939  12.542  -7.858  1.00  0.00      WT1  H 
+ATOM    502  H2  TIP3W1344     -13.276  12.491  -7.149  1.00  0.00      WT1  H 
+ATOM    503  OH2 TIP3W1346      -5.633  -2.991  -9.005  1.00  0.00      WT1  O 
+ATOM    504  H1  TIP3W1346      -4.782  -3.045  -9.441  1.00  0.00      WT1  H 
+ATOM    505  H2  TIP3W1346      -5.701  -3.809  -8.512  1.00  0.00      WT1  H 
+ATOM    506  OH2 TIP3W1347     -13.054   1.850 -11.397  1.00  0.00      WT1  O 
+ATOM    507  H1  TIP3W1347     -12.837   1.974 -10.473  1.00  0.00      WT1  H 
+ATOM    508  H2  TIP3W1347     -12.225   1.978 -11.858  1.00  0.00      WT1  H 
+ATOM    509  OH2 TIP3W1349      -2.286  -0.287  -3.247  1.00  0.00      WT1  O 
+ATOM    510  H1  TIP3W1349      -2.889  -0.392  -2.511  1.00  0.00      WT1  H 
+ATOM    511  H2  TIP3W1349      -2.854  -0.176  -4.009  1.00  0.00      WT1  H 
+ATOM    512  OH2 TIP3W1352      -0.677 -12.282   6.128  1.00  0.00      WT1  O 
+ATOM    513  H1  TIP3W1352      -0.275 -11.419   6.233  1.00  0.00      WT1  H 
+ATOM    514  H2  TIP3W1352      -0.797 -12.600   7.022  1.00  0.00      WT1  H 
+ATOM    515  OH2 TIP3W1354      10.974   3.452   7.522  1.00  0.00      WT1  O 
+ATOM    516  H1  TIP3W1354      10.856   3.500   6.573  1.00  0.00      WT1  H 
+ATOM    517  H2  TIP3W1354      11.002   4.366   7.806  1.00  0.00      WT1  H 
+ATOM    518  OH2 TIP3W1355      -2.941   0.962   2.269  1.00  0.00      WT1  O 
+ATOM    519  H1  TIP3W1355      -3.244   1.563   2.949  1.00  0.00      WT1  H 
+ATOM    520  H2  TIP3W1355      -2.746   1.525   1.519  1.00  0.00      WT1  H 
+ATOM    521  OH2 TIP3W1356      -8.389  -0.433   6.825  1.00  0.00      WT1  O 
+ATOM    522  H1  TIP3W1356      -8.948   0.321   6.639  1.00  0.00      WT1  H 
+ATOM    523  H2  TIP3W1356      -8.091  -0.294   7.724  1.00  0.00      WT1  H 
+ATOM    524  OH2 TIP3W1367      -6.286  -0.399  -8.639  1.00  0.00      WT1  O 
+ATOM    525  H1  TIP3W1367      -5.533   0.187  -8.562  1.00  0.00      WT1  H 
+ATOM    526  H2  TIP3W1367      -5.917  -1.278  -8.553  1.00  0.00      WT1  H 
+ATOM    527  OH2 TIP3W1368      -0.006 -10.483   2.216  1.00  0.00      WT1  O 
+ATOM    528  H1  TIP3W1368       0.618 -10.153   1.569  1.00  0.00      WT1  H 
+ATOM    529  H2  TIP3W1368      -0.865 -10.281   1.845  1.00  0.00      WT1  H 
+ATOM    530  OH2 TIP3W1370     -11.037  11.828   6.762  1.00  0.00      WT1  O 
+ATOM    531  H1  TIP3W1370     -10.463  11.553   7.477  1.00  0.00      WT1  H 
+ATOM    532  H2  TIP3W1370     -11.652  12.439   7.169  1.00  0.00      WT1  H 
+ATOM    533  OH2 TIP3W1371      -1.706   8.820  -6.946  1.00  0.00      WT1  O 
+ATOM    534  H1  TIP3W1371      -1.329   8.323  -6.221  1.00  0.00      WT1  H 
+ATOM    535  H2  TIP3W1371      -2.647   8.829  -6.767  1.00  0.00      WT1  H 
+ATOM    536  OH2 TIP3W1372      12.651 -10.698  -6.013  1.00  0.00      WT1  O 
+ATOM    537  H1  TIP3W1372      12.898 -11.428  -6.581  1.00  0.00      WT1  H 
+ATOM    538  H2  TIP3W1372      12.959 -10.956  -5.144  1.00  0.00      WT1  H 
+ATOM    539  OH2 TIP3W1374       6.061 -11.598  -2.316  1.00  0.00      WT1  O 
+ATOM    540  H1  TIP3W1374       5.980 -12.181  -1.562  1.00  0.00      WT1  H 
+ATOM    541  H2  TIP3W1374       5.872 -12.155  -3.072  1.00  0.00      WT1  H 
+ATOM    542  OH2 TIP3W1376       4.128  -0.527  10.015  1.00  0.00      WT1  O 
+ATOM    543  H1  TIP3W1376       3.728   0.282   9.696  1.00  0.00      WT1  H 
+ATOM    544  H2  TIP3W1376       3.448  -0.937  10.549  1.00  0.00      WT1  H 
+ATOM    545  OH2 TIP3W1387      -1.443   3.498  -8.094  1.00  0.00      WT1  O 
+ATOM    546  H1  TIP3W1387      -1.545   2.667  -8.557  1.00  0.00      WT1  H 
+ATOM    547  H2  TIP3W1387      -0.668   3.899  -8.488  1.00  0.00      WT1  H 
+ATOM    548  OH2 TIP3W1388      -4.502  -1.731   4.634  1.00  0.00      WT1  O 
+ATOM    549  H1  TIP3W1388      -3.662  -1.395   4.322  1.00  0.00      WT1  H 
+ATOM    550  H2  TIP3W1388      -4.268  -2.395   5.283  1.00  0.00      WT1  H 
+ATOM    551  OH2 TIP3W1389      -0.230  -2.986  -2.902  1.00  0.00      WT1  O 
+ATOM    552  H1  TIP3W1389      -0.354  -3.168  -1.970  1.00  0.00      WT1  H 
+ATOM    553  H2  TIP3W1389       0.035  -2.067  -2.933  1.00  0.00      WT1  H 
+ATOM    554  OH2 TIP3W1408      -5.748   7.159 -12.135  1.00  0.00      WT1  O 
+ATOM    555  H1  TIP3W1408      -6.373   6.539 -11.761  1.00  0.00      WT1  H 
+ATOM    556  H2  TIP3W1408      -4.923   6.675 -12.174  1.00  0.00      WT1  H 
+ATOM    557  OH2 TIP3W1411      -7.631   5.306 -11.091  1.00  0.00      WT1  O 
+ATOM    558  H1  TIP3W1411      -7.290   5.002 -10.249  1.00  0.00      WT1  H 
+ATOM    559  H2  TIP3W1411      -8.437   4.805 -11.218  1.00  0.00      WT1  H 
+ATOM    560  OH2 TIP3W1412       3.112  -5.779  -4.985  1.00  0.00      WT1  O 
+ATOM    561  H1  TIP3W1412       2.804  -5.145  -4.338  1.00  0.00      WT1  H 
+ATOM    562  H2  TIP3W1412       3.213  -6.594  -4.493  1.00  0.00      WT1  H 
+ATOM    563  OH2 TIP3W1413     -11.125   5.976   4.603  1.00  0.00      WT1  O 
+ATOM    564  H1  TIP3W1413     -12.036   5.797   4.372  1.00  0.00      WT1  H 
+ATOM    565  H2  TIP3W1413     -10.614   5.433   4.003  1.00  0.00      WT1  H 
+ATOM    566  OH2 TIP3W1414      -9.295   5.875   1.950  1.00  0.00      WT1  O 
+ATOM    567  H1  TIP3W1414      -8.971   6.375   1.201  1.00  0.00      WT1  H 
+ATOM    568  H2  TIP3W1414      -9.672   6.534   2.533  1.00  0.00      WT1  H 
+ATOM    569  OH2 TIP3W1415      -3.098   5.106   6.891  1.00  0.00      WT1  O 
+ATOM    570  H1  TIP3W1415      -3.821   4.481   6.949  1.00  0.00      WT1  H 
+ATOM    571  H2  TIP3W1415      -2.315   4.561   6.820  1.00  0.00      WT1  H 
+ATOM    572  OH2 TIP3W1416      -0.919 -11.938 -11.185  1.00  0.00      WT1  O 
+ATOM    573  H1  TIP3W1416      -1.189 -12.817 -10.920  1.00  0.00      WT1  H 
+ATOM    574  H2  TIP3W1416      -0.389 -12.076 -11.970  1.00  0.00      WT1  H 
+ATOM    575  OH2 TIP3W1417      -1.158  -7.669  -8.706  1.00  0.00      WT1  O 
+ATOM    576  H1  TIP3W1417      -1.985  -7.195  -8.619  1.00  0.00      WT1  H 
+ATOM    577  H2  TIP3W1417      -0.578  -7.260  -8.065  1.00  0.00      WT1  H 
+ATOM    578  OH2 TIP3W1418       2.380  12.016   5.987  1.00  0.00      WT1  O 
+ATOM    579  H1  TIP3W1418       1.998  12.295   6.819  1.00  0.00      WT1  H 
+ATOM    580  H2  TIP3W1418       2.407  11.061   6.043  1.00  0.00      WT1  H 
+ATOM    581  OH2 TIP3W1428       4.959  13.147 -11.431  1.00  0.00      WT1  O 
+ATOM    582  H1  TIP3W1428       4.105  13.305 -11.027  1.00  0.00      WT1  H 
+ATOM    583  H2  TIP3W1428       5.393  14.000 -11.415  1.00  0.00      WT1  H 
+ATOM    584  OH2 TIP3W1429      13.003  -9.916  10.464  1.00  0.00      WT1  O 
+ATOM    585  H1  TIP3W1429      13.599  -9.362   9.961  1.00  0.00      WT1  H 
+ATOM    586  H2  TIP3W1429      12.610 -10.499   9.814  1.00  0.00      WT1  H 
+ATOM    587  OH2 TIP3W1430      -6.831   7.547  -3.437  1.00  0.00      WT1  O 
+ATOM    588  H1  TIP3W1430      -5.891   7.638  -3.593  1.00  0.00      WT1  H 
+ATOM    589  H2  TIP3W1430      -6.917   6.719  -2.964  1.00  0.00      WT1  H 
+ATOM    590  OH2 TIP3W1431     -13.308  10.567   0.328  1.00  0.00      WT1  O 
+ATOM    591  H1  TIP3W1431     -12.490  10.592   0.825  1.00  0.00      WT1  H 
+ATOM    592  H2  TIP3W1431     -13.435  11.468   0.031  1.00  0.00      WT1  H 
+ATOM    593  OH2 TIP3W1433      11.653  -1.680  12.796  1.00  0.00      WT1  O 
+ATOM    594  H1  TIP3W1433      11.256  -0.825  12.966  1.00  0.00      WT1  H 
+ATOM    595  H2  TIP3W1433      12.595  -1.512  12.801  1.00  0.00      WT1  H 
+ATOM    596  OH2 TIP3W1435       2.609  -2.822  -0.070  1.00  0.00      WT1  O 
+ATOM    597  H1  TIP3W1435       2.786  -2.146   0.584  1.00  0.00      WT1  H 
+ATOM    598  H2  TIP3W1435       1.657  -2.923  -0.059  1.00  0.00      WT1  H 
+ATOM    599  OH2 TIP3W1437       7.100  -6.239   9.678  1.00  0.00      WT1  O 
+ATOM    600  H1  TIP3W1437       7.085  -6.820   8.917  1.00  0.00      WT1  H 
+ATOM    601  H2  TIP3W1437       6.673  -6.741  10.372  1.00  0.00      WT1  H 
+ATOM    602  OH2 TIP3W1440     -13.693  -0.656   9.839  1.00  0.00      WT1  O 
+ATOM    603  H1  TIP3W1440     -13.308   0.219   9.791  1.00  0.00      WT1  H 
+ATOM    604  H2  TIP3W1440     -14.228  -0.726   9.048  1.00  0.00      WT1  H 
+ATOM    605  OH2 TIP3W1442      -6.097   4.121  13.024  1.00  0.00      WT1  O 
+ATOM    606  H1  TIP3W1442      -5.254   3.945  12.607  1.00  0.00      WT1  H 
+ATOM    607  H2  TIP3W1442      -6.055   3.650  13.857  1.00  0.00      WT1  H 
+ATOM    608  OH2 TIP3W1450      -0.745  10.693   7.222  1.00  0.00      WT1  O 
+ATOM    609  H1  TIP3W1450      -0.657  11.085   6.353  1.00  0.00      WT1  H 
+ATOM    610  H2  TIP3W1450      -0.117  11.170   7.765  1.00  0.00      WT1  H 
+ATOM    611  OH2 TIP3W1451      12.337   4.572  -5.855  1.00  0.00      WT1  O 
+ATOM    612  H1  TIP3W1451      13.178   4.703  -5.417  1.00  0.00      WT1  H 
+ATOM    613  H2  TIP3W1451      12.487   4.860  -6.755  1.00  0.00      WT1  H 
+ATOM    614  OH2 TIP3W1453       3.462  11.969   9.988  1.00  0.00      WT1  O 
+ATOM    615  H1  TIP3W1453       4.056  12.707  10.122  1.00  0.00      WT1  H 
+ATOM    616  H2  TIP3W1453       3.959  11.205  10.281  1.00  0.00      WT1  H 
+ATOM    617  OH2 TIP3W1454       7.247 -10.464  -9.078  1.00  0.00      WT1  O 
+ATOM    618  H1  TIP3W1454       7.109  -9.643  -8.605  1.00  0.00      WT1  H 
+ATOM    619  H2  TIP3W1454       8.054 -10.821  -8.708  1.00  0.00      WT1  H 
+ATOM    620  OH2 TIP3W1455      -9.218 -14.319   3.325  1.00  0.00      WT1  O 
+ATOM    621  H1  TIP3W1455      -9.639 -13.549   3.708  1.00  0.00      WT1  H 
+ATOM    622  H2  TIP3W1455      -8.537 -13.962   2.756  1.00  0.00      WT1  H 
+ATOM    623  OH2 TIP3W1457      -4.533  -8.851  -3.039  1.00  0.00      WT1  O 
+ATOM    624  H1  TIP3W1457      -5.214  -8.462  -2.491  1.00  0.00      WT1  H 
+ATOM    625  H2  TIP3W1457      -3.711  -8.565  -2.641  1.00  0.00      WT1  H 
+ATOM    626  OH2 TIP3W1458      10.140 -13.730   8.443  1.00  0.00      WT1  O 
+ATOM    627  H1  TIP3W1458       9.275 -13.345   8.299  1.00  0.00      WT1  H 
+ATOM    628  H2  TIP3W1458      10.199 -13.840   9.392  1.00  0.00      WT1  H 
+ATOM    629  OH2 TIP3W1471      -6.302   5.343  -8.827  1.00  0.00      WT1  O 
+ATOM    630  H1  TIP3W1471      -5.380   5.537  -8.993  1.00  0.00      WT1  H 
+ATOM    631  H2  TIP3W1471      -6.583   6.020  -8.211  1.00  0.00      WT1  H 
+ATOM    632  OH2 TIP3W1474      -9.513   4.305  -1.078  1.00  0.00      WT1  O 
+ATOM    633  H1  TIP3W1474      -9.234   3.908  -0.253  1.00  0.00      WT1  H 
+ATOM    634  H2  TIP3W1474      -9.947   5.118  -0.818  1.00  0.00      WT1  H 
+ATOM    635  OH2 TIP3W1475       2.764   5.579   7.313  1.00  0.00      WT1  O 
+ATOM    636  H1  TIP3W1475       2.138   5.550   8.037  1.00  0.00      WT1  H 
+ATOM    637  H2  TIP3W1475       3.350   6.304   7.532  1.00  0.00      WT1  H 
+ATOM    638  OH2 TIP3W1478       0.301   9.937   3.611  1.00  0.00      WT1  O 
+ATOM    639  H1  TIP3W1478       0.026  10.805   3.905  1.00  0.00      WT1  H 
+ATOM    640  H2  TIP3W1478      -0.026   9.340   4.285  1.00  0.00      WT1  H 
+ATOM    641  OH2 TIP3W1480       7.630  -7.304   7.110  1.00  0.00      WT1  O 
+ATOM    642  H1  TIP3W1480       7.599  -7.406   6.158  1.00  0.00      WT1  H 
+ATOM    643  H2  TIP3W1480       8.410  -6.772   7.269  1.00  0.00      WT1  H 
+ATOM    644  OH2 TIP3W1493      -0.531  11.834   1.044  1.00  0.00      WT1  O 
+ATOM    645  H1  TIP3W1493      -0.055  11.760   1.872  1.00  0.00      WT1  H 
+ATOM    646  H2  TIP3W1493      -0.993  12.670   1.108  1.00  0.00      WT1  H 
+ATOM    647  OH2 TIP3W1494     -12.065 -10.957   0.186  1.00  0.00      WT1  O 
+ATOM    648  H1  TIP3W1494     -11.651 -10.939  -0.677  1.00  0.00      WT1  H 
+ATOM    649  H2  TIP3W1494     -11.403 -10.599   0.778  1.00  0.00      WT1  H 
+ATOM    650  OH2 TIP3W1497      -3.570   3.671  10.859  1.00  0.00      WT1  O 
+ATOM    651  H1  TIP3W1497      -3.707   2.774  10.553  1.00  0.00      WT1  H 
+ATOM    652  H2  TIP3W1497      -3.998   4.217  10.199  1.00  0.00      WT1  H 
+ATOM    653  OH2 TIP3W1499      -4.131   1.268   4.870  1.00  0.00      WT1  O 
+ATOM    654  H1  TIP3W1499      -3.433   0.618   4.783  1.00  0.00      WT1  H 
+ATOM    655  H2  TIP3W1499      -4.756   0.870   5.475  1.00  0.00      WT1  H 
+ATOM    656  OH2 TIP3W1515      -5.833  10.450  -1.273  1.00  0.00      WT1  O 
+ATOM    657  H1  TIP3W1515      -5.178  11.138  -1.156  1.00  0.00      WT1  H 
+ATOM    658  H2  TIP3W1515      -5.332   9.690  -1.569  1.00  0.00      WT1  H 
+ATOM    659  OH2 TIP3W1518      12.888  -5.123  -9.593  1.00  0.00      WT1  O 
+ATOM    660  H1  TIP3W1518      13.220  -4.612  -8.855  1.00  0.00      WT1  H 
+ATOM    661  H2  TIP3W1518      11.953  -5.223  -9.415  1.00  0.00      WT1  H 
+ATOM    662  OH2 TIP3W1532     -10.835  12.515  -0.414  1.00  0.00      WT1  O 
+ATOM    663  H1  TIP3W1532     -10.472  13.385  -0.580  1.00  0.00      WT1  H 
+ATOM    664  H2  TIP3W1532     -10.074  11.976  -0.196  1.00  0.00      WT1  H 
+ATOM    665  OH2 TIP3W1542       1.496   9.535   9.711  1.00  0.00      WT1  O 
+ATOM    666  H1  TIP3W1542       1.477  10.336  10.235  1.00  0.00      WT1  H 
+ATOM    667  H2  TIP3W1542       2.186   9.004  10.108  1.00  0.00      WT1  H 
+ATOM    668  OH2 TIP3W1559      -5.228 -13.528   0.453  1.00  0.00      WT1  O 
+ATOM    669  H1  TIP3W1559      -4.555 -13.920  -0.103  1.00  0.00      WT1  H 
+ATOM    670  H2  TIP3W1559      -4.856 -13.557   1.335  1.00  0.00      WT1  H 
+ATOM    671  OH2 TIP3W1611       8.261   2.532   7.844  1.00  0.00      WT1  O 
+ATOM    672  H1  TIP3W1611       8.134   2.657   8.785  1.00  0.00      WT1  H 
+ATOM    673  H2  TIP3W1611       9.153   2.836   7.680  1.00  0.00      WT1  H 
+ATOM    674  OH2 TIP3W1707      -8.844  13.447  -6.344  1.00  0.00      WT1  O 
+ATOM    675  H1  TIP3W1707      -8.916  14.400  -6.376  1.00  0.00      WT1  H 
+ATOM    676  H2  TIP3W1707      -8.351  13.217  -7.132  1.00  0.00      WT1  H 
+ATOM    677  OH2 TIP3W1723       9.168 -13.693   3.914  1.00  0.00      WT1  O 
+ATOM    678  H1  TIP3W1723      10.070 -13.525   3.641  1.00  0.00      WT1  H 
+ATOM    679  H2  TIP3W1723       8.640 -13.479   3.145  1.00  0.00      WT1  H 
+ATOM    680  OH2 TIP3W1725      11.993 -10.930  12.774  1.00  0.00      WT1  O 
+ATOM    681  H1  TIP3W1725      11.251 -10.411  13.085  1.00  0.00      WT1  H 
+ATOM    682  H2  TIP3W1725      12.245 -10.518  11.948  1.00  0.00      WT1  H 
+ATOM    683  OH2 TIP3W1727       0.854  -2.831  -9.161  1.00  0.00      WT1  O 
+ATOM    684  H1  TIP3W1727       1.486  -2.178  -9.461  1.00  0.00      WT1  H 
+ATOM    685  H2  TIP3W1727       0.625  -2.555  -8.274  1.00  0.00      WT1  H 
+ATOM    686  OH2 TIP3W1729      -3.834  -6.556   3.589  1.00  0.00      WT1  O 
+ATOM    687  H1  TIP3W1729      -4.045  -7.265   4.196  1.00  0.00      WT1  H 
+ATOM    688  H2  TIP3W1729      -3.191  -6.936   2.991  1.00  0.00      WT1  H 
+ATOM    689  OH2 TIP3W1730      -8.654 -13.609  -1.319  1.00  0.00      WT1  O 
+ATOM    690  H1  TIP3W1730      -7.974 -12.970  -1.534  1.00  0.00      WT1  H 
+ATOM    691  H2  TIP3W1730      -9.352 -13.438  -1.951  1.00  0.00      WT1  H 
+ATOM    692  OH2 TIP3W1733      13.400  -9.726  -0.561  1.00  0.00      WT1  O 
+ATOM    693  H1  TIP3W1733      14.258  -9.957  -0.203  1.00  0.00      WT1  H 
+ATOM    694  H2  TIP3W1733      12.796  -9.837   0.173  1.00  0.00      WT1  H 
+ATOM    695  OH2 TIP3W1744       1.477   0.916   8.964  1.00  0.00      WT1  O 
+ATOM    696  H1  TIP3W1744       0.879   0.323   9.418  1.00  0.00      WT1  H 
+ATOM    697  H2  TIP3W1744       0.992   1.197   8.187  1.00  0.00      WT1  H 
+ATOM    698  OH2 TIP3W1746       2.981  -8.009  10.946  1.00  0.00      WT1  O 
+ATOM    699  H1  TIP3W1746       3.167  -7.138  11.297  1.00  0.00      WT1  H 
+ATOM    700  H2  TIP3W1746       3.414  -8.021  10.092  1.00  0.00      WT1  H 
+ATOM    701  OH2 TIP3W1750      13.245  12.673  -3.079  1.00  0.00      WT1  O 
+ATOM    702  H1  TIP3W1750      13.122  12.433  -3.997  1.00  0.00      WT1  H 
+ATOM    703  H2  TIP3W1750      12.694  12.058  -2.594  1.00  0.00      WT1  H 
+ATOM    704  OH2 TIP3W1752       0.300  -6.782  13.565  1.00  0.00      WT1  O 
+ATOM    705  H1  TIP3W1752       0.340  -7.122  14.459  1.00  0.00      WT1  H 
+ATOM    706  H2  TIP3W1752      -0.608  -6.917  13.296  1.00  0.00      WT1  H 
+ATOM    707  OH2 TIP3W1757       0.837  -0.045  13.381  1.00  0.00      WT1  O 
+ATOM    708  H1  TIP3W1757      -0.012   0.324  13.138  1.00  0.00      WT1  H 
+ATOM    709  H2  TIP3W1757       0.785  -0.165  14.329  1.00  0.00      WT1  H 
+ATOM    710  OH2 TIP3W1764      -4.325  -9.205  13.646  1.00  0.00      WT1  O 
+ATOM    711  H1  TIP3W1764      -4.077  -9.539  12.785  1.00  0.00      WT1  H 
+ATOM    712  H2  TIP3W1764      -5.162  -9.629  13.836  1.00  0.00      WT1  H 
+ATOM    713  OH2 TIP3W1766       0.590  -0.242  -4.305  1.00  0.00      WT1  O 
+ATOM    714  H1  TIP3W1766       1.080  -0.042  -3.507  1.00  0.00      WT1  H 
+ATOM    715  H2  TIP3W1766      -0.329  -0.172  -4.046  1.00  0.00      WT1  H 
+ATOM    716  OH2 TIP3W1771       5.276   1.544   5.994  1.00  0.00      WT1  O 
+ATOM    717  H1  TIP3W1771       4.623   2.242   6.050  1.00  0.00      WT1  H 
+ATOM    718  H2  TIP3W1771       4.765   0.735   6.023  1.00  0.00      WT1  H 
+ATOM    719  OH2 TIP3W1773      -8.523  -4.695   0.930  1.00  0.00      WT1  O 
+ATOM    720  H1  TIP3W1773      -7.720  -4.416   1.369  1.00  0.00      WT1  H 
+ATOM    721  H2  TIP3W1773      -8.271  -4.796   0.012  1.00  0.00      WT1  H 
+ATOM    722  OH2 TIP3W1775      10.641 -12.944  -3.347  1.00  0.00      WT1  O 
+ATOM    723  H1  TIP3W1775      10.335 -12.518  -2.545  1.00  0.00      WT1  H 
+ATOM    724  H2  TIP3W1775      10.373 -13.858  -3.250  1.00  0.00      WT1  H 
+ATOM    725  OH2 TIP3W1788       6.749  11.631  -1.309  1.00  0.00      WT1  O 
+ATOM    726  H1  TIP3W1788       7.344  11.265  -1.964  1.00  0.00      WT1  H 
+ATOM    727  H2  TIP3W1788       5.929  11.771  -1.783  1.00  0.00      WT1  H 
+ATOM    728  OH2 TIP3W1789     -10.628   1.693 -13.933  1.00  0.00      WT1  O 
+ATOM    729  H1  TIP3W1789     -10.973   0.815 -13.767  1.00  0.00      WT1  H 
+ATOM    730  H2  TIP3W1789      -9.922   1.798 -13.295  1.00  0.00      WT1  H 
+ATOM    731  OH2 TIP3W1790       0.863  -9.101  11.727  1.00  0.00      WT1  O 
+ATOM    732  H1  TIP3W1790       0.247  -8.371  11.654  1.00  0.00      WT1  H 
+ATOM    733  H2  TIP3W1790       1.719  -8.710  11.552  1.00  0.00      WT1  H 
+ATOM    734  OH2 TIP3W1794      -8.243 -10.092  -1.004  1.00  0.00      WT1  O 
+ATOM    735  H1  TIP3W1794      -8.282  -9.449  -0.296  1.00  0.00      WT1  H 
+ATOM    736  H2  TIP3W1794      -7.361 -10.461  -0.945  1.00  0.00      WT1  H 
+ATOM    737  OH2 TIP3W1795      -6.460  -7.367  -1.769  1.00  0.00      WT1  O 
+ATOM    738  H1  TIP3W1795      -7.006  -6.598  -1.605  1.00  0.00      WT1  H 
+ATOM    739  H2  TIP3W1795      -6.973  -8.102  -1.432  1.00  0.00      WT1  H 
+ATOM    740  OH2 TIP3W1796       8.665   3.200  13.559  1.00  0.00      WT1  O 
+ATOM    741  H1  TIP3W1796       7.903   3.769  13.452  1.00  0.00      WT1  H 
+ATOM    742  H2  TIP3W1796       8.741   3.075  14.505  1.00  0.00      WT1  H 
+ATOM    743  OH2 TIP3W1808       0.367  -4.949   2.683  1.00  0.00      WT1  O 
+ATOM    744  H1  TIP3W1808       0.937  -4.309   3.110  1.00  0.00      WT1  H 
+ATOM    745  H2  TIP3W1808       0.945  -5.684   2.476  1.00  0.00      WT1  H 
+ATOM    746  OH2 TIP3W1813     -13.513  -7.056   9.756  1.00  0.00      WT1  O 
+ATOM    747  H1  TIP3W1813     -14.362  -6.617   9.810  1.00  0.00      WT1  H 
+ATOM    748  H2  TIP3W1813     -13.369  -7.183   8.818  1.00  0.00      WT1  H 
+ATOM    749  OH2 TIP3W1814      10.459  -7.623   8.504  1.00  0.00      WT1  O 
+ATOM    750  H1  TIP3W1814      11.111  -7.061   8.923  1.00  0.00      WT1  H 
+ATOM    751  H2  TIP3W1814      10.955  -8.123   7.855  1.00  0.00      WT1  H 
+ATOM    752  OH2 TIP3W1815      -0.546  -0.175  -1.039  1.00  0.00      WT1  O 
+ATOM    753  H1  TIP3W1815      -0.749  -0.411  -0.134  1.00  0.00      WT1  H 
+ATOM    754  H2  TIP3W1815      -1.400  -0.067  -1.456  1.00  0.00      WT1  H 
+ATOM    755  OH2 TIP3W1816      -8.111   7.033   4.928  1.00  0.00      WT1  O 
+ATOM    756  H1  TIP3W1816      -8.193   7.798   5.498  1.00  0.00      WT1  H 
+ATOM    757  H2  TIP3W1816      -8.979   6.929   4.540  1.00  0.00      WT1  H 
+ATOM    758  OH2 TIP3W1824      14.100  -7.824  -7.677  1.00  0.00      WT1  O 
+ATOM    759  H1  TIP3W1824      13.250  -7.721  -7.250  1.00  0.00      WT1  H 
+ATOM    760  H2  TIP3W1824      13.981  -8.562  -8.275  1.00  0.00      WT1  H 
+ATOM    761  OH2 TIP3W1829     -11.345   1.975  -5.868  1.00  0.00      WT1  O 
+ATOM    762  H1  TIP3W1829     -10.831   2.551  -6.434  1.00  0.00      WT1  H 
+ATOM    763  H2  TIP3W1829     -11.269   2.364  -4.997  1.00  0.00      WT1  H 
+ATOM    764  OH2 TIP3W1830       8.341  11.979  10.337  1.00  0.00      WT1  O 
+ATOM    765  H1  TIP3W1830       8.441  12.756  10.886  1.00  0.00      WT1  H 
+ATOM    766  H2  TIP3W1830       7.826  12.279   9.588  1.00  0.00      WT1  H 
+ATOM    767  OH2 TIP3W1831      -3.887  13.873   2.999  1.00  0.00      WT1  O 
+ATOM    768  H1  TIP3W1831      -3.621  14.215   3.852  1.00  0.00      WT1  H 
+ATOM    769  H2  TIP3W1831      -3.772  12.925   3.073  1.00  0.00      WT1  H 
+ATOM    770  OH2 TIP3W1832      -2.256  -7.848  12.887  1.00  0.00      WT1  O 
+ATOM    771  H1  TIP3W1832      -2.967  -8.132  13.462  1.00  0.00      WT1  H 
+ATOM    772  H2  TIP3W1832      -1.838  -8.661  12.603  1.00  0.00      WT1  H 
+ATOM    773  OH2 TIP3W1835      -9.212   8.782  -1.873  1.00  0.00      WT1  O 
+ATOM    774  H1  TIP3W1835      -9.662   8.189  -1.271  1.00  0.00      WT1  H 
+ATOM    775  H2  TIP3W1835      -8.519   8.249  -2.262  1.00  0.00      WT1  H 
+ATOM    776  OH2 TIP3W1836       0.242  -6.528  10.171  1.00  0.00      WT1  O 
+ATOM    777  H1  TIP3W1836      -0.229  -6.776   9.375  1.00  0.00      WT1  H 
+ATOM    778  H2  TIP3W1836       1.111  -6.269   9.865  1.00  0.00      WT1  H 
+ATOM    779  OH2 TIP3W1837       1.955  -4.470  -3.109  1.00  0.00      WT1  O 
+ATOM    780  H1  TIP3W1837       2.068  -4.895  -2.258  1.00  0.00      WT1  H 
+ATOM    781  H2  TIP3W1837       1.126  -3.997  -3.033  1.00  0.00      WT1  H 
+ATOM    782  OH2 TIP3W1838       7.694  -0.307  -9.739  1.00  0.00      WT1  O 
+ATOM    783  H1  TIP3W1838       7.419  -0.062  -8.855  1.00  0.00      WT1  H 
+ATOM    784  H2  TIP3W1838       6.939  -0.767 -10.105  1.00  0.00      WT1  H 
+ATOM    785  OH2 TIP3W1850     -13.817   5.024   3.547  1.00  0.00      WT1  O 
+ATOM    786  H1  TIP3W1850     -13.831   5.035   4.504  1.00  0.00      WT1  H 
+ATOM    787  H2  TIP3W1850     -13.665   4.107   3.320  1.00  0.00      WT1  H 
+ATOM    788  OH2 TIP3W1851     -13.283   2.278  -1.339  1.00  0.00      WT1  O 
+ATOM    789  H1  TIP3W1851     -13.415   3.069  -0.816  1.00  0.00      WT1  H 
+ATOM    790  H2  TIP3W1851     -12.547   1.833  -0.919  1.00  0.00      WT1  H 
+ATOM    791  OH2 TIP3W1852       8.029  -1.330   3.858  1.00  0.00      WT1  O 
+ATOM    792  H1  TIP3W1852       8.205  -0.672   4.531  1.00  0.00      WT1  H 
+ATOM    793  H2  TIP3W1852       8.500  -1.015   3.086  1.00  0.00      WT1  H 
+ATOM    794  OH2 TIP3W1853      -5.441  -5.792   1.021  1.00  0.00      WT1  O 
+ATOM    795  H1  TIP3W1853      -4.790  -5.523   1.669  1.00  0.00      WT1  H 
+ATOM    796  H2  TIP3W1853      -5.561  -5.020   0.468  1.00  0.00      WT1  H 
+ATOM    797  OH2 TIP3W1854      -0.002  -7.545 -11.511  1.00  0.00      WT1  O 
+ATOM    798  H1  TIP3W1854      -0.626  -8.211 -11.799  1.00  0.00      WT1  H 
+ATOM    799  H2  TIP3W1854      -0.545  -6.861 -11.118  1.00  0.00      WT1  H 
+ATOM    800  OH2 TIP3W1856      -7.888   2.227  -3.240  1.00  0.00      WT1  O 
+ATOM    801  H1  TIP3W1856      -7.759   1.831  -4.102  1.00  0.00      WT1  H 
+ATOM    802  H2  TIP3W1856      -7.005   2.442  -2.940  1.00  0.00      WT1  H 
+ATOM    803  OH2 TIP3W1860      -3.411  11.441   9.568  1.00  0.00      WT1  O 
+ATOM    804  H1  TIP3W1860      -4.223  11.156   9.987  1.00  0.00      WT1  H 
+ATOM    805  H2  TIP3W1860      -2.775  10.760   9.789  1.00  0.00      WT1  H 
+ATOM    806  OH2 TIP3W1861      -3.138  -3.130  14.116  1.00  0.00      WT1  O 
+ATOM    807  H1  TIP3W1861      -3.875  -3.626  13.761  1.00  0.00      WT1  H 
+ATOM    808  H2  TIP3W1861      -2.519  -3.065  13.389  1.00  0.00      WT1  H 
+ATOM    809  OH2 TIP3W1871      11.088   5.623  -1.487  1.00  0.00      WT1  O 
+ATOM    810  H1  TIP3W1871      10.374   6.035  -1.001  1.00  0.00      WT1  H 
+ATOM    811  H2  TIP3W1871      10.966   4.685  -1.345  1.00  0.00      WT1  H 
+ATOM    812  OH2 TIP3W1873      -6.439 -12.221   7.354  1.00  0.00      WT1  O 
+ATOM    813  H1  TIP3W1873      -6.921 -13.027   7.168  1.00  0.00      WT1  H 
+ATOM    814  H2  TIP3W1873      -5.571 -12.519   7.627  1.00  0.00      WT1  H 
+ATOM    815  OH2 TIP3W1874      -3.192   8.373  12.001  1.00  0.00      WT1  O 
+ATOM    816  H1  TIP3W1874      -3.103   7.425  11.902  1.00  0.00      WT1  H 
+ATOM    817  H2  TIP3W1874      -2.581   8.739  11.362  1.00  0.00      WT1  H 
+ATOM    818  OH2 TIP3W1875      -9.332   2.288   7.160  1.00  0.00      WT1  O 
+ATOM    819  H1  TIP3W1875      -8.387   2.200   7.035  1.00  0.00      WT1  H 
+ATOM    820  H2  TIP3W1875      -9.440   3.145   7.571  1.00  0.00      WT1  H 
+ATOM    821  OH2 TIP3W1878      10.260  -4.344   4.304  1.00  0.00      WT1  O 
+ATOM    822  H1  TIP3W1878      10.502  -3.803   5.055  1.00  0.00      WT1  H 
+ATOM    823  H2  TIP3W1878      10.244  -5.237   4.647  1.00  0.00      WT1  H 
+ATOM    824  OH2 TIP3W1881       2.304   3.984  -2.487  1.00  0.00      WT1  O 
+ATOM    825  H1  TIP3W1881       2.540   4.160  -1.576  1.00  0.00      WT1  H 
+ATOM    826  H2  TIP3W1881       3.129   4.054  -2.967  1.00  0.00      WT1  H 
+ATOM    827  OH2 TIP3W1885       9.637   3.216  -5.245  1.00  0.00      WT1  O 
+ATOM    828  H1  TIP3W1885      10.122   4.009  -5.475  1.00  0.00      WT1  H 
+ATOM    829  H2  TIP3W1885      10.109   2.855  -4.495  1.00  0.00      WT1  H 
+ATOM    830  OH2 TIP3W1895     -10.754  -3.707  11.669  1.00  0.00      WT1  O 
+ATOM    831  H1  TIP3W1895     -11.342  -3.617  10.920  1.00  0.00      WT1  H 
+ATOM    832  H2  TIP3W1895     -10.152  -2.967  11.591  1.00  0.00      WT1  H 
+ATOM    833  OH2 TIP3W1896     -13.342   6.505  -1.896  1.00  0.00      WT1  O 
+ATOM    834  H1  TIP3W1896     -13.839   7.237  -1.533  1.00  0.00      WT1  H 
+ATOM    835  H2  TIP3W1896     -13.585   5.756  -1.352  1.00  0.00      WT1  H 
+ATOM    836  OH2 TIP3W1897     -11.493  -0.979  -9.245  1.00  0.00      WT1  O 
+ATOM    837  H1  TIP3W1897     -10.652  -1.072  -8.798  1.00  0.00      WT1  H 
+ATOM    838  H2  TIP3W1897     -12.101  -0.704  -8.558  1.00  0.00      WT1  H 
+ATOM    839  OH2 TIP3W1898     -13.088 -10.178  12.830  1.00  0.00      WT1  O 
+ATOM    840  H1  TIP3W1898     -13.744  -9.808  13.421  1.00  0.00      WT1  H 
+ATOM    841  H2  TIP3W1898     -13.429 -10.004  11.953  1.00  0.00      WT1  H 
+ATOM    842  OH2 TIP3W1900      -0.618  -0.715 -11.425  1.00  0.00      WT1  O 
+ATOM    843  H1  TIP3W1900      -0.450  -1.593 -11.766  1.00  0.00      WT1  H 
+ATOM    844  H2  TIP3W1900       0.154  -0.510 -10.898  1.00  0.00      WT1  H 
+ATOM    845  OH2 TIP3W1911      -5.878  10.356  -5.452  1.00  0.00      WT1  O 
+ATOM    846  H1  TIP3W1911      -6.592  10.536  -4.840  1.00  0.00      WT1  H 
+ATOM    847  H2  TIP3W1911      -6.176  10.727  -6.283  1.00  0.00      WT1  H 
+ATOM    848  OH2 TIP3W1919       0.354  -1.589   6.336  1.00  0.00      WT1  O 
+ATOM    849  H1  TIP3W1919       0.592  -1.765   7.247  1.00  0.00      WT1  H 
+ATOM    850  H2  TIP3W1919      -0.510  -1.987   6.233  1.00  0.00      WT1  H 
+ATOM    851  OH2 TIP3W1935      -0.076   6.452  -9.851  1.00  0.00      WT1  O 
+ATOM    852  H1  TIP3W1935      -0.083   5.534 -10.123  1.00  0.00      WT1  H 
+ATOM    853  H2  TIP3W1935       0.005   6.944 -10.669  1.00  0.00      WT1  H 
+ATOM    854  OH2 TIP3W1936      -4.154  12.640  -1.525  1.00  0.00      WT1  O 
+ATOM    855  H1  TIP3W1936      -4.497  12.720  -2.415  1.00  0.00      WT1  H 
+ATOM    856  H2  TIP3W1936      -3.203  12.659  -1.631  1.00  0.00      WT1  H 
+ATOM    857  OH2 TIP3W1938      -3.388 -11.003  11.585  1.00  0.00      WT1  O 
+ATOM    858  H1  TIP3W1938      -3.103 -11.906  11.446  1.00  0.00      WT1  H 
+ATOM    859  H2  TIP3W1938      -3.501 -10.649  10.703  1.00  0.00      WT1  H 
+ATOM    860  OH2 TIP3W1952      -4.517   8.267  -6.016  1.00  0.00      WT1  O 
+ATOM    861  H1  TIP3W1952      -4.375   7.791  -5.198  1.00  0.00      WT1  H 
+ATOM    862  H2  TIP3W1952      -4.764   9.150  -5.740  1.00  0.00      WT1  H 
+ATOM    863  OH2 TIP3W1955      -8.014  10.804 -10.381  1.00  0.00      WT1  O 
+ATOM    864  H1  TIP3W1955      -8.952  10.835 -10.569  1.00  0.00      WT1  H 
+ATOM    865  H2  TIP3W1955      -7.819   9.872 -10.287  1.00  0.00      WT1  H 
+ATOM    866  OH2 TIP3W1961       8.534   8.903  -6.401  1.00  0.00      WT1  O 
+ATOM    867  H1  TIP3W1961       8.906   8.390  -7.118  1.00  0.00      WT1  H 
+ATOM    868  H2  TIP3W1961       8.102   8.256  -5.842  1.00  0.00      WT1  H 
+ATOM    869  OH2 TIP3W1977       3.915   9.518   1.130  1.00  0.00      WT1  O 
+ATOM    870  H1  TIP3W1977       4.558   9.934   1.705  1.00  0.00      WT1  H 
+ATOM    871  H2  TIP3W1977       3.500   8.851   1.677  1.00  0.00      WT1  H 
+ATOM    872  OH2 TIP3W1987      -5.138  -6.633   9.713  1.00  0.00      WT1  O 
+ATOM    873  H1  TIP3W1987      -5.701  -7.377   9.500  1.00  0.00      WT1  H 
+ATOM    874  H2  TIP3W1987      -4.770  -6.361   8.872  1.00  0.00      WT1  H 
+ATOM    875  OH2 TIP3W2123     -11.543 -12.559  10.476  1.00  0.00      WT1  O 
+ATOM    876  H1  TIP3W2123     -11.965 -12.017   9.809  1.00  0.00      WT1  H 
+ATOM    877  H2  TIP3W2123     -10.814 -12.978  10.017  1.00  0.00      WT1  H 
+ATOM    878  OH2 TIP3W2127       3.057 -12.776 -10.617  1.00  0.00      WT1  O 
+ATOM    879  H1  TIP3W2127       3.308 -12.087 -11.233  1.00  0.00      WT1  H 
+ATOM    880  H2  TIP3W2127       2.638 -12.309  -9.894  1.00  0.00      WT1  H 
+ATOM    881  OH2 TIP3W2147     -12.717  -6.558 -10.448  1.00  0.00      WT1  O 
+ATOM    882  H1  TIP3W2147     -12.759  -7.310  -9.857  1.00  0.00      WT1  H 
+ATOM    883  H2  TIP3W2147     -13.358  -5.941 -10.096  1.00  0.00      WT1  H 
+ATOM    884  OH2 TIP3W2163      -8.128   4.344  -5.402  1.00  0.00      WT1  O 
+ATOM    885  H1  TIP3W2163      -7.775   4.580  -4.544  1.00  0.00      WT1  H 
+ATOM    886  H2  TIP3W2163      -9.076   4.437  -5.305  1.00  0.00      WT1  H 
+ATOM    887  OH2 TIP3W2165      -2.175  13.234  -7.132  1.00  0.00      WT1  O 
+ATOM    888  H1  TIP3W2165      -1.867  12.408  -6.758  1.00  0.00      WT1  H 
+ATOM    889  H2  TIP3W2165      -1.899  13.900  -6.502  1.00  0.00      WT1  H 
+ATOM    890  OH2 TIP3W2167       8.872  -3.931  -5.637  1.00  0.00      WT1  O 
+ATOM    891  H1  TIP3W2167       8.824  -3.049  -6.006  1.00  0.00      WT1  H 
+ATOM    892  H2  TIP3W2167       8.547  -3.836  -4.742  1.00  0.00      WT1  H 
+ATOM    893  OH2 TIP3W2172       1.204  12.404   8.397  1.00  0.00      WT1  O 
+ATOM    894  H1  TIP3W2172       1.351  13.243   8.833  1.00  0.00      WT1  H 
+ATOM    895  H2  TIP3W2172       1.697  11.772   8.920  1.00  0.00      WT1  H 
+ATOM    896  OH2 TIP3W2185       3.734 -11.170   3.820  1.00  0.00      WT1  O 
+ATOM    897  H1  TIP3W2185       2.938 -11.565   3.464  1.00  0.00      WT1  H 
+ATOM    898  H2  TIP3W2185       4.138 -10.730   3.072  1.00  0.00      WT1  H 
+ATOM    899  OH2 TIP3W2186      -3.201  -5.136  -0.682  1.00  0.00      WT1  O 
+ATOM    900  H1  TIP3W2186      -3.832  -4.440  -0.498  1.00  0.00      WT1  H 
+ATOM    901  H2  TIP3W2186      -3.596  -5.635  -1.397  1.00  0.00      WT1  H 
+ATOM    902  OH2 TIP3W2187      -2.608 -13.288  -4.749  1.00  0.00      WT1  O 
+ATOM    903  H1  TIP3W2187      -1.997 -13.370  -4.017  1.00  0.00      WT1  H 
+ATOM    904  H2  TIP3W2187      -3.319 -13.894  -4.538  1.00  0.00      WT1  H 
+ATOM    905  OH2 TIP3W2211       5.908  -7.431  12.576  1.00  0.00      WT1  O 
+ATOM    906  H1  TIP3W2211       5.711  -8.366  12.632  1.00  0.00      WT1  H 
+ATOM    907  H2  TIP3W2211       6.644  -7.305  13.174  1.00  0.00      WT1  H 
+ATOM    908  OH2 TIP3W2227      12.953   6.751  12.838  1.00  0.00      WT1  O 
+ATOM    909  H1  TIP3W2227      13.004   7.591  12.383  1.00  0.00      WT1  H 
+ATOM    910  H2  TIP3W2227      13.422   6.141  12.268  1.00  0.00      WT1  H 
+ATOM    911  OH2 TIP3W2229      -1.488   4.784 -13.311  1.00  0.00      WT1  O 
+ATOM    912  H1  TIP3W2229      -0.539   4.857 -13.205  1.00  0.00      WT1  H 
+ATOM    913  H2  TIP3W2229      -1.634   3.865 -13.535  1.00  0.00      WT1  H 
+ATOM    914  OH2 TIP3W2231      13.534 -12.345   8.143  1.00  0.00      WT1  O 
+ATOM    915  H1  TIP3W2231      14.230 -11.703   8.285  1.00  0.00      WT1  H 
+ATOM    916  H2  TIP3W2231      13.197 -12.144   7.270  1.00  0.00      WT1  H 
+ATOM    917  OH2 TIP3W2232      -1.401   9.195   9.977  1.00  0.00      WT1  O 
+ATOM    918  H1  TIP3W2232      -0.501   9.369   9.704  1.00  0.00      WT1  H 
+ATOM    919  H2  TIP3W2232      -1.606   8.341   9.597  1.00  0.00      WT1  H 
+ATOM    920  OH2 TIP3W2234       5.102   5.072  -6.015  1.00  0.00      WT1  O 
+ATOM    921  H1  TIP3W2234       4.724   5.951  -6.022  1.00  0.00      WT1  H 
+ATOM    922  H2  TIP3W2234       6.040   5.213  -6.144  1.00  0.00      WT1  H 
+ATOM    923  OH2 TIP3W2236      13.598   9.045  11.470  1.00  0.00      WT1  O 
+ATOM    924  H1  TIP3W2236      13.306   9.939  11.646  1.00  0.00      WT1  H 
+ATOM    925  H2  TIP3W2236      13.405   8.908  10.542  1.00  0.00      WT1  H 
+ATOM    926  OH2 TIP3W2244      -3.370  -2.233 -10.680  1.00  0.00      WT1  O 
+ATOM    927  H1  TIP3W2244      -3.074  -2.416 -11.572  1.00  0.00      WT1  H 
+ATOM    928  H2  TIP3W2244      -2.562  -2.137 -10.175  1.00  0.00      WT1  H 
+ATOM    929  OH2 TIP3W2250       2.439 -12.536  -3.418  1.00  0.00      WT1  O 
+ATOM    930  H1  TIP3W2250       2.437 -11.803  -4.034  1.00  0.00      WT1  H 
+ATOM    931  H2  TIP3W2250       3.313 -12.916  -3.500  1.00  0.00      WT1  H 
+ATOM    932  OH2 TIP3W2251      -0.385  -6.334  -6.029  1.00  0.00      WT1  O 
+ATOM    933  H1  TIP3W2251      -0.128  -5.480  -5.681  1.00  0.00      WT1  H 
+ATOM    934  H2  TIP3W2251      -1.243  -6.503  -5.641  1.00  0.00      WT1  H 
+ATOM    935  OH2 TIP3W2253       5.205   3.120  -8.193  1.00  0.00      WT1  O 
+ATOM    936  H1  TIP3W2253       6.073   2.986  -7.811  1.00  0.00      WT1  H 
+ATOM    937  H2  TIP3W2253       4.748   3.674  -7.562  1.00  0.00      WT1  H 
+ATOM    938  OH2 TIP3W2254      -6.527 -13.039  -4.543  1.00  0.00      WT1  O 
+ATOM    939  H1  TIP3W2254      -6.893 -12.222  -4.204  1.00  0.00      WT1  H 
+ATOM    940  H2  TIP3W2254      -6.592 -12.954  -5.494  1.00  0.00      WT1  H 
+ATOM    941  OH2 TIP3W2256      -4.743  -7.672 -10.858  1.00  0.00      WT1  O 
+ATOM    942  H1  TIP3W2256      -4.783  -8.403 -10.242  1.00  0.00      WT1  H 
+ATOM    943  H2  TIP3W2256      -4.342  -6.959 -10.360  1.00  0.00      WT1  H 
+ATOM    944  OH2 TIP3W2257      -9.482  -4.487   4.547  1.00  0.00      WT1  O 
+ATOM    945  H1  TIP3W2257      -8.808  -3.823   4.697  1.00  0.00      WT1  H 
+ATOM    946  H2  TIP3W2257     -10.004  -4.139   3.824  1.00  0.00      WT1  H 
+ATOM    947  OH2 TIP3W2269      11.839 -13.593   4.082  1.00  0.00      WT1  O 
+ATOM    948  H1  TIP3W2269      12.417 -13.063   3.534  1.00  0.00      WT1  H 
+ATOM    949  H2  TIP3W2269      12.396 -14.301   4.405  1.00  0.00      WT1  H 
+ATOM    950  OH2 TIP3W2270       7.916   2.600  -7.659  1.00  0.00      WT1  O 
+ATOM    951  H1  TIP3W2270       8.185   2.851  -8.543  1.00  0.00      WT1  H 
+ATOM    952  H2  TIP3W2270       8.649   2.861  -7.102  1.00  0.00      WT1  H 
+ATOM    953  OH2 TIP3W2271       5.218  -9.026  -4.668  1.00  0.00      WT1  O 
+ATOM    954  H1  TIP3W2271       5.542  -9.880  -4.954  1.00  0.00      WT1  H 
+ATOM    955  H2  TIP3W2271       5.901  -8.410  -4.932  1.00  0.00      WT1  H 
+ATOM    956  OH2 TIP3W2272       7.150  -3.176  10.066  1.00  0.00      WT1  O 
+ATOM    957  H1  TIP3W2272       6.849  -2.913  10.936  1.00  0.00      WT1  H 
+ATOM    958  H2  TIP3W2272       8.083  -3.358  10.180  1.00  0.00      WT1  H 
+ATOM    959  OH2 TIP3W2275     -12.519   7.874  -4.534  1.00  0.00      WT1  O 
+ATOM    960  H1  TIP3W2275     -13.290   7.815  -3.970  1.00  0.00      WT1  H 
+ATOM    961  H2  TIP3W2275     -11.919   8.450  -4.060  1.00  0.00      WT1  H 
+ATOM    962  OH2 TIP3W2277       9.194  -9.860   9.540  1.00  0.00      WT1  O 
+ATOM    963  H1  TIP3W2277       9.455  -8.963   9.331  1.00  0.00      WT1  H 
+ATOM    964  H2  TIP3W2277       9.400 -10.360   8.750  1.00  0.00      WT1  H 
+ATOM    965  OH2 TIP3W2278       4.946   1.429 -10.528  1.00  0.00      WT1  O 
+ATOM    966  H1  TIP3W2278       5.106   2.098  -9.862  1.00  0.00      WT1  H 
+ATOM    967  H2  TIP3W2278       4.655   0.663 -10.034  1.00  0.00      WT1  H 
+ATOM    968  OH2 TIP3W2280     -12.899  -3.239   9.694  1.00  0.00      WT1  O 
+ATOM    969  H1  TIP3W2280     -13.252  -2.350   9.746  1.00  0.00      WT1  H 
+ATOM    970  H2  TIP3W2280     -13.671  -3.800   9.621  1.00  0.00      WT1  H 
+ATOM    971  OH2 TIP3W2288      -3.705  -8.056   0.054  1.00  0.00      WT1  O 
+ATOM    972  H1  TIP3W2288      -2.986  -8.110   0.685  1.00  0.00      WT1  H 
+ATOM    973  H2  TIP3W2288      -4.215  -7.298   0.336  1.00  0.00      WT1  H 
+ATOM    974  OH2 TIP3W2292      -0.317  -7.088   7.465  1.00  0.00      WT1  O 
+ATOM    975  H1  TIP3W2292      -1.021  -6.779   6.895  1.00  0.00      WT1  H 
+ATOM    976  H2  TIP3W2292       0.409  -6.486   7.297  1.00  0.00      WT1  H 
+ATOM    977  OH2 TIP3W2293       5.039  12.223   3.558  1.00  0.00      WT1  O 
+ATOM    978  H1  TIP3W2293       4.605  11.406   3.803  1.00  0.00      WT1  H 
+ATOM    979  H2  TIP3W2293       5.429  12.041   2.703  1.00  0.00      WT1  H 
+ATOM    980  OH2 TIP3W2295       8.497 -11.001  12.155  1.00  0.00      WT1  O 
+ATOM    981  H1  TIP3W2295       8.885 -10.319  12.703  1.00  0.00      WT1  H 
+ATOM    982  H2  TIP3W2295       8.854 -10.839  11.281  1.00  0.00      WT1  H 
+ATOM    983  OH2 TIP3W2296       5.556  -4.457  -6.344  1.00  0.00      WT1  O 
+ATOM    984  H1  TIP3W2296       5.031  -5.084  -5.846  1.00  0.00      WT1  H 
+ATOM    985  H2  TIP3W2296       5.842  -3.815  -5.695  1.00  0.00      WT1  H 
+ATOM    986  OH2 TIP3W2297      13.518 -12.819   1.447  1.00  0.00      WT1  O 
+ATOM    987  H1  TIP3W2297      14.118 -12.193   1.041  1.00  0.00      WT1  H 
+ATOM    988  H2  TIP3W2297      13.700 -13.648   1.003  1.00  0.00      WT1  H 
+ATOM    989  OH2 TIP3W2300      -7.290   4.678   3.691  1.00  0.00      WT1  O 
+ATOM    990  H1  TIP3W2300      -7.815   4.804   2.901  1.00  0.00      WT1  H 
+ATOM    991  H2  TIP3W2300      -7.330   5.520   4.144  1.00  0.00      WT1  H 
+ATOM    992  OH2 TIP3W2302      -1.976  -3.093   6.131  1.00  0.00      WT1  O 
+ATOM    993  H1  TIP3W2302      -1.896  -3.847   6.715  1.00  0.00      WT1  H 
+ATOM    994  H2  TIP3W2302      -2.135  -3.475   5.268  1.00  0.00      WT1  H 
+ATOM    995  OH2 TIP3W2309       2.633   1.920  13.016  1.00  0.00      WT1  O 
+ATOM    996  H1  TIP3W2309       2.091   1.166  13.249  1.00  0.00      WT1  H 
+ATOM    997  H2  TIP3W2309       3.426   1.538  12.640  1.00  0.00      WT1  H 
+ATOM    998  OH2 TIP3W2311      -5.166   1.824  -3.044  1.00  0.00      WT1  O 
+ATOM    999  H1  TIP3W2311      -4.765   1.453  -2.258  1.00  0.00      WT1  H 
+ATOM   1000  H2  TIP3W2311      -4.749   1.358  -3.769  1.00  0.00      WT1  H 
+ATOM   1001  OH2 TIP3W2313      -3.283   7.484   5.331  1.00  0.00      WT1  O 
+ATOM   1002  H1  TIP3W2313      -2.415   7.402   4.936  1.00  0.00      WT1  H 
+ATOM   1003  H2  TIP3W2313      -3.497   6.599   5.625  1.00  0.00      WT1  H 
+ATOM   1004  OH2 TIP3W2315      10.962 -13.718  11.406  1.00  0.00      WT1  O 
+ATOM   1005  H1  TIP3W2315      10.136 -13.473  11.825  1.00  0.00      WT1  H 
+ATOM   1006  H2  TIP3W2315      11.531 -12.959  11.536  1.00  0.00      WT1  H 
+ATOM   1007  OH2 TIP3W2316      13.196   6.296  -8.158  1.00  0.00      WT1  O 
+ATOM   1008  H1  TIP3W2316      12.817   6.573  -8.992  1.00  0.00      WT1  H 
+ATOM   1009  H2  TIP3W2316      14.064   6.699  -8.143  1.00  0.00      WT1  H 
+ATOM   1010  OH2 TIP3W2317      12.999  -1.460  -2.697  1.00  0.00      WT1  O 
+ATOM   1011  H1  TIP3W2317      13.644  -1.210  -3.358  1.00  0.00      WT1  H 
+ATOM   1012  H2  TIP3W2317      13.516  -1.849  -1.992  1.00  0.00      WT1  H 
+ATOM   1013  OH2 TIP3W2318       5.961  -2.940   7.323  1.00  0.00      WT1  O 
+ATOM   1014  H1  TIP3W2318       5.926  -2.007   7.533  1.00  0.00      WT1  H 
+ATOM   1015  H2  TIP3W2318       6.193  -3.364   8.149  1.00  0.00      WT1  H 
+ATOM   1016  OH2 TIP3W2319       6.321  -2.266   1.488  1.00  0.00      WT1  O 
+ATOM   1017  H1  TIP3W2319       5.813  -2.127   0.688  1.00  0.00      WT1  H 
+ATOM   1018  H2  TIP3W2319       6.275  -1.429   1.950  1.00  0.00      WT1  H 
+ATOM   1019  OH2 TIP3W2320      -2.797   7.050   8.723  1.00  0.00      WT1  O 
+ATOM   1020  H1  TIP3W2320      -3.219   7.815   8.331  1.00  0.00      WT1  H 
+ATOM   1021  H2  TIP3W2320      -2.642   6.458   7.987  1.00  0.00      WT1  H 
+ATOM   1022  OH2 TIP3W2329       4.740   2.084  -1.030  1.00  0.00      WT1  O 
+ATOM   1023  H1  TIP3W2329       5.165   2.639  -1.684  1.00  0.00      WT1  H 
+ATOM   1024  H2  TIP3W2329       4.267   2.696  -0.466  1.00  0.00      WT1  H 
+ATOM   1025  OH2 TIP3W2331      12.256  -3.489  -4.430  1.00  0.00      WT1  O 
+ATOM   1026  H1  TIP3W2331      11.418  -3.517  -4.892  1.00  0.00      WT1  H 
+ATOM   1027  H2  TIP3W2331      12.179  -2.741  -3.837  1.00  0.00      WT1  H 
+ATOM   1028  OH2 TIP3W2332      13.610   2.222  -3.829  1.00  0.00      WT1  O 
+ATOM   1029  H1  TIP3W2332      13.760   3.150  -4.009  1.00  0.00      WT1  H 
+ATOM   1030  H2  TIP3W2332      14.013   2.076  -2.973  1.00  0.00      WT1  H 
+ATOM   1031  OH2 TIP3W2335       8.894   8.696   1.991  1.00  0.00      WT1  O 
+ATOM   1032  H1  TIP3W2335       8.653   8.514   2.900  1.00  0.00      WT1  H 
+ATOM   1033  H2  TIP3W2335       9.097   9.631   1.979  1.00  0.00      WT1  H 
+ATOM   1034  OH2 TIP3W2339      -8.520   2.719   1.270  1.00  0.00      WT1  O 
+ATOM   1035  H1  TIP3W2339      -7.635   2.834   1.615  1.00  0.00      WT1  H 
+ATOM   1036  H2  TIP3W2339      -8.545   1.810   0.970  1.00  0.00      WT1  H 
+ATOM   1037  OH2 TIP3W2345      -2.117 -12.599   8.664  1.00  0.00      WT1  O 
+ATOM   1038  H1  TIP3W2345      -1.766 -12.024   9.345  1.00  0.00      WT1  H 
+ATOM   1039  H2  TIP3W2345      -2.729 -13.172   9.126  1.00  0.00      WT1  H 
+ATOM   1040  OH2 TIP3W2351     -10.775   7.909  -6.719  1.00  0.00      WT1  O 
+ATOM   1041  H1  TIP3W2351     -11.393   7.965  -5.991  1.00  0.00      WT1  H 
+ATOM   1042  H2  TIP3W2351     -10.056   8.490  -6.469  1.00  0.00      WT1  H 
+ATOM   1043  OH2 TIP3W2352       0.970  11.658  -8.320  1.00  0.00      WT1  O 
+ATOM   1044  H1  TIP3W2352       1.658  11.608  -8.983  1.00  0.00      WT1  H 
+ATOM   1045  H2  TIP3W2352       1.198  12.425  -7.795  1.00  0.00      WT1  H 
+ATOM   1046  OH2 TIP3W2355       1.861   0.094 -10.140  1.00  0.00      WT1  O 
+ATOM   1047  H1  TIP3W2355       2.476  -0.135 -10.837  1.00  0.00      WT1  H 
+ATOM   1048  H2  TIP3W2355       1.997   1.031  -9.998  1.00  0.00      WT1  H 
+ATOM   1049  OH2 TIP3W2357      -4.334 -10.094  -9.299  1.00  0.00      WT1  O 
+ATOM   1050  H1  TIP3W2357      -3.620 -10.450  -8.771  1.00  0.00      WT1  H 
+ATOM   1051  H2  TIP3W2357      -4.585 -10.813  -9.879  1.00  0.00      WT1  H 
+ATOM   1052  OH2 TIP3W2358     -10.456   1.549  10.638  1.00  0.00      WT1  O 
+ATOM   1053  H1  TIP3W2358      -9.997   1.807  11.437  1.00  0.00      WT1  H 
+ATOM   1054  H2  TIP3W2358     -11.166   0.983  10.941  1.00  0.00      WT1  H 
+ATOM   1055  OH2 TIP3W2359      -1.307  10.326  -9.222  1.00  0.00      WT1  O 
+ATOM   1056  H1  TIP3W2359      -1.653   9.669  -8.617  1.00  0.00      WT1  H 
+ATOM   1057  H2  TIP3W2359      -0.567  10.715  -8.757  1.00  0.00      WT1  H 
+ATOM   1058  OH2 TIP3W2360     -10.410 -12.677   5.518  1.00  0.00      WT1  O 
+ATOM   1059  H1  TIP3W2360     -10.158 -13.331   6.170  1.00  0.00      WT1  H 
+ATOM   1060  H2  TIP3W2360      -9.976 -11.873   5.805  1.00  0.00      WT1  H 
+ATOM   1061  OH2 TIP3W2376      -8.064  13.697   6.427  1.00  0.00      WT1  O 
+ATOM   1062  H1  TIP3W2376      -8.555  12.987   6.013  1.00  0.00      WT1  H 
+ATOM   1063  H2  TIP3W2376      -7.535  14.067   5.720  1.00  0.00      WT1  H 
+ATOM   1064  OH2 TIP3W2377      -2.595   0.932   7.254  1.00  0.00      WT1  O 
+ATOM   1065  H1  TIP3W2377      -2.772   1.873   7.277  1.00  0.00      WT1  H 
+ATOM   1066  H2  TIP3W2377      -3.407   0.528   7.560  1.00  0.00      WT1  H 
+ATOM   1067  OH2 TIP3W2380       0.931   3.581 -10.038  1.00  0.00      WT1  O 
+ATOM   1068  H1  TIP3W2380       1.577   3.676 -10.738  1.00  0.00      WT1  H 
+ATOM   1069  H2  TIP3W2380       1.443   3.322  -9.272  1.00  0.00      WT1  H 
+ATOM   1070  OH2 TIP3W2402      -2.177  -4.222   8.815  1.00  0.00      WT1  O 
+ATOM   1071  H1  TIP3W2402      -2.150  -5.119   9.147  1.00  0.00      WT1  H 
+ATOM   1072  H2  TIP3W2402      -1.611  -3.729   9.409  1.00  0.00      WT1  H 
+ATOM   1073  OH2 TIP3W2418       5.594   4.585   4.508  1.00  0.00      WT1  O 
+ATOM   1074  H1  TIP3W2418       5.832   4.491   5.430  1.00  0.00      WT1  H 
+ATOM   1075  H2  TIP3W2418       5.053   3.818   4.320  1.00  0.00      WT1  H 
+ATOM   1076  OH2 TIP3W2444       0.353  -9.625   6.977  1.00  0.00      WT1  O 
+ATOM   1077  H1  TIP3W2444       0.061  -8.727   7.132  1.00  0.00      WT1  H 
+ATOM   1078  H2  TIP3W2444       1.210  -9.676   7.400  1.00  0.00      WT1  H 
+ATOM   1079  OH2 TIP3W2469       3.084  -6.068 -13.000  1.00  0.00      WT1  O 
+ATOM   1080  H1  TIP3W2469       2.554  -6.804 -12.692  1.00  0.00      WT1  H 
+ATOM   1081  H2  TIP3W2469       3.135  -6.189 -13.948  1.00  0.00      WT1  H 
+ATOM   1082  OH2 TIP3W2587       3.408 -13.054   6.279  1.00  0.00      WT1  O 
+ATOM   1083  H1  TIP3W2587       2.673 -12.763   5.739  1.00  0.00      WT1  H 
+ATOM   1084  H2  TIP3W2587       3.484 -13.991   6.096  1.00  0.00      WT1  H 
+ATOM   1085  OH2 TIP3W2606      -1.334  12.344  -1.903  1.00  0.00      WT1  O 
+ATOM   1086  H1  TIP3W2606      -1.188  12.737  -1.042  1.00  0.00      WT1  H 
+ATOM   1087  H2  TIP3W2606      -0.984  12.986  -2.521  1.00  0.00      WT1  H 
+ATOM   1088  OH2 TIP3W2607     -10.187   7.579 -13.306  1.00  0.00      WT1  O 
+ATOM   1089  H1  TIP3W2607     -10.927   8.043 -13.696  1.00  0.00      WT1  H 
+ATOM   1090  H2  TIP3W2607      -9.429   8.129 -13.502  1.00  0.00      WT1  H 
+ATOM   1091  OH2 TIP3W2608      -7.069 -10.301   2.804  1.00  0.00      WT1  O 
+ATOM   1092  H1  TIP3W2608      -7.450  -9.692   2.172  1.00  0.00      WT1  H 
+ATOM   1093  H2  TIP3W2608      -7.150 -11.160   2.388  1.00  0.00      WT1  H 
+ATOM   1094  OH2 TIP3W2610      -7.924  -5.128  -1.644  1.00  0.00      WT1  O 
+ATOM   1095  H1  TIP3W2610      -7.700  -4.243  -1.929  1.00  0.00      WT1  H 
+ATOM   1096  H2  TIP3W2610      -8.751  -5.322  -2.086  1.00  0.00      WT1  H 
+ATOM   1097  OH2 TIP3W2628       5.848   0.782   0.824  1.00  0.00      WT1  O 
+ATOM   1098  H1  TIP3W2628       5.261   1.027   0.109  1.00  0.00      WT1  H 
+ATOM   1099  H2  TIP3W2628       6.700   0.661   0.405  1.00  0.00      WT1  H 
+ATOM   1100  OH2 TIP3W2632      11.485   1.690   3.097  1.00  0.00      WT1  O 
+ATOM   1101  H1  TIP3W2632      11.439   1.448   2.172  1.00  0.00      WT1  H 
+ATOM   1102  H2  TIP3W2632      11.462   0.855   3.565  1.00  0.00      WT1  H 
+ATOM   1103  OH2 TIP3W2633      10.081   6.614  -3.747  1.00  0.00      WT1  O 
+ATOM   1104  H1  TIP3W2633      10.679   6.556  -4.492  1.00  0.00      WT1  H 
+ATOM   1105  H2  TIP3W2633      10.555   6.198  -3.027  1.00  0.00      WT1  H 
+ATOM   1106  OH2 TIP3W2634      -6.933  13.191 -11.579  1.00  0.00      WT1  O 
+ATOM   1107  H1  TIP3W2634      -7.188  12.423 -11.066  1.00  0.00      WT1  H 
+ATOM   1108  H2  TIP3W2634      -7.396  13.920 -11.166  1.00  0.00      WT1  H 
+ATOM   1109  OH2 TIP3W2650      10.689 -13.410  -6.154  1.00  0.00      WT1  O 
+ATOM   1110  H1  TIP3W2650      10.975 -14.245  -6.523  1.00  0.00      WT1  H 
+ATOM   1111  H2  TIP3W2650      10.962 -13.446  -5.237  1.00  0.00      WT1  H 
+ATOM   1112  OH2 TIP3W2654      11.460  -0.817   4.716  1.00  0.00      WT1  O 
+ATOM   1113  H1  TIP3W2654      12.091  -1.385   4.273  1.00  0.00      WT1  H 
+ATOM   1114  H2  TIP3W2654      10.948  -1.409   5.266  1.00  0.00      WT1  H 
+ATOM   1115  OH2 TIP3W2656      -3.014   6.849 -12.224  1.00  0.00      WT1  O 
+ATOM   1116  H1  TIP3W2656      -3.094   7.493 -12.928  1.00  0.00      WT1  H 
+ATOM   1117  H2  TIP3W2656      -2.841   6.022 -12.674  1.00  0.00      WT1  H 
+ATOM   1118  OH2 TIP3W2669      -6.803 -13.069  13.322  1.00  0.00      WT1  O 
+ATOM   1119  H1  TIP3W2669      -7.435 -13.603  13.804  1.00  0.00      WT1  H 
+ATOM   1120  H2  TIP3W2669      -5.957 -13.286  13.714  1.00  0.00      WT1  H 
+ATOM   1121  OH2 TIP3W2670       3.337  -0.656   1.582  1.00  0.00      WT1  O 
+ATOM   1122  H1  TIP3W2670       4.005  -0.034   1.291  1.00  0.00      WT1  H 
+ATOM   1123  H2  TIP3W2670       2.920  -0.227   2.330  1.00  0.00      WT1  H 
+ATOM   1124  OH2 TIP3W2673       0.846 -11.677  -7.486  1.00  0.00      WT1  O 
+ATOM   1125  H1  TIP3W2673      -0.001 -11.263  -7.652  1.00  0.00      WT1  H 
+ATOM   1126  H2  TIP3W2673       1.425 -11.315  -8.157  1.00  0.00      WT1  H 
+ATOM   1127  OH2 TIP3W2675       1.144  11.658  11.505  1.00  0.00      WT1  O 
+ATOM   1128  H1  TIP3W2675       0.264  11.898  11.793  1.00  0.00      WT1  H 
+ATOM   1129  H2  TIP3W2675       1.695  12.390  11.782  1.00  0.00      WT1  H 
+ATOM   1130  OH2 TIP3W2676       7.815 -13.455   6.285  1.00  0.00      WT1  O 
+ATOM   1131  H1  TIP3W2676       8.252 -13.694   5.467  1.00  0.00      WT1  H 
+ATOM   1132  H2  TIP3W2676       6.891 -13.374   6.048  1.00  0.00      WT1  H 
+ATOM   1133  OH2 TIP3W2677      -5.406  -6.293  -4.406  1.00  0.00      WT1  O 
+ATOM   1134  H1  TIP3W2677      -5.747  -6.492  -3.534  1.00  0.00      WT1  H 
+ATOM   1135  H2  TIP3W2677      -5.213  -7.149  -4.789  1.00  0.00      WT1  H 
+ATOM   1136  OH2 TIP3W2689     -10.684  -0.890 -12.594  1.00  0.00      WT1  O 
+ATOM   1137  H1  TIP3W2689     -10.130  -1.659 -12.455  1.00  0.00      WT1  H 
+ATOM   1138  H2  TIP3W2689     -11.507  -1.105 -12.155  1.00  0.00      WT1  H 
+ATOM   1139  OH2 TIP3W2690       3.934   9.464   3.839  1.00  0.00      WT1  O 
+ATOM   1140  H1  TIP3W2690       4.408   8.764   4.288  1.00  0.00      WT1  H 
+ATOM   1141  H2  TIP3W2690       3.077   9.485   4.266  1.00  0.00      WT1  H 
+ATOM   1142  OH2 TIP3W2691      -1.365  11.957  12.402  1.00  0.00      WT1  O 
+ATOM   1143  H1  TIP3W2691      -1.415  11.110  11.960  1.00  0.00      WT1  H 
+ATOM   1144  H2  TIP3W2691      -1.226  11.740  13.323  1.00  0.00      WT1  H 
+ATOM   1145  OH2 TIP3W2692      10.110  -2.741   6.610  1.00  0.00      WT1  O 
+ATOM   1146  H1  TIP3W2692       9.991  -2.112   7.322  1.00  0.00      WT1  H 
+ATOM   1147  H2  TIP3W2692       9.906  -3.590   7.004  1.00  0.00      WT1  H 
+ATOM   1148  OH2 TIP3W2694     -10.955  -1.097  -2.245  1.00  0.00      WT1  O 
+ATOM   1149  H1  TIP3W2694     -11.835  -0.929  -2.584  1.00  0.00      WT1  H 
+ATOM   1150  H2  TIP3W2694     -10.616  -1.801  -2.796  1.00  0.00      WT1  H 
+ATOM   1151  OH2 TIP3W2697      -1.814   4.933   2.892  1.00  0.00      WT1  O 
+ATOM   1152  H1  TIP3W2697      -2.117   5.317   2.069  1.00  0.00      WT1  H 
+ATOM   1153  H2  TIP3W2697      -2.618   4.721   3.367  1.00  0.00      WT1  H 
+ATOM   1154  OH2 TIP3W2701      11.344   7.407  -6.214  1.00  0.00      WT1  O 
+ATOM   1155  H1  TIP3W2701      11.907   6.795  -6.688  1.00  0.00      WT1  H 
+ATOM   1156  H2  TIP3W2701      11.705   8.270  -6.415  1.00  0.00      WT1  H 
+ATOM   1157  OH2 TIP3W2709      10.116   4.952 -12.245  1.00  0.00      WT1  O 
+ATOM   1158  H1  TIP3W2709       9.824   5.532 -12.949  1.00  0.00      WT1  H 
+ATOM   1159  H2  TIP3W2709      11.028   4.756 -12.459  1.00  0.00      WT1  H 
+ATOM   1160  OH2 TIP3W2714      13.550  12.721   5.618  1.00  0.00      WT1  O 
+ATOM   1161  H1  TIP3W2714      13.629  12.683   6.571  1.00  0.00      WT1  H 
+ATOM   1162  H2  TIP3W2714      13.187  11.870   5.373  1.00  0.00      WT1  H 
+ATOM   1163  OH2 TIP3W2715       2.536  -2.397  -6.332  1.00  0.00      WT1  O 
+ATOM   1164  H1  TIP3W2715       2.928  -2.456  -5.461  1.00  0.00      WT1  H 
+ATOM   1165  H2  TIP3W2715       3.222  -2.702  -6.925  1.00  0.00      WT1  H 
+ATOM   1166  OH2 TIP3W2719      -8.328  -0.244  -1.748  1.00  0.00      WT1  O 
+ATOM   1167  H1  TIP3W2719      -9.249  -0.502  -1.703  1.00  0.00      WT1  H 
+ATOM   1168  H2  TIP3W2719      -8.331   0.567  -2.256  1.00  0.00      WT1  H 
+ATOM   1169  OH2 TIP3W2732       0.353   3.583  11.955  1.00  0.00      WT1  O 
+ATOM   1170  H1  TIP3W2732      -0.313   2.896  11.987  1.00  0.00      WT1  H 
+ATOM   1171  H2  TIP3W2732       1.127   3.186  12.355  1.00  0.00      WT1  H 
+ATOM   1172  OH2 TIP3W2734      12.502   2.783  13.120  1.00  0.00      WT1  O 
+ATOM   1173  H1  TIP3W2734      12.320   2.298  13.925  1.00  0.00      WT1  H 
+ATOM   1174  H2  TIP3W2734      13.419   3.046  13.202  1.00  0.00      WT1  H 
+ATOM   1175  OH2 TIP3W2737     -13.061   4.269  -9.077  1.00  0.00      WT1  O 
+ATOM   1176  H1  TIP3W2737     -13.967   3.962  -9.032  1.00  0.00      WT1  H 
+ATOM   1177  H2  TIP3W2737     -13.127   5.166  -9.404  1.00  0.00      WT1  H 
+ATOM   1178  OH2 TIP3W2738      -3.486  -5.791  -8.576  1.00  0.00      WT1  O 
+ATOM   1179  H1  TIP3W2738      -4.297  -6.096  -8.168  1.00  0.00      WT1  H 
+ATOM   1180  H2  TIP3W2738      -3.209  -5.051  -8.035  1.00  0.00      WT1  H 
+ATOM   1181  OH2 TIP3W2740       9.416   7.643 -12.803  1.00  0.00      WT1  O 
+ATOM   1182  H1  TIP3W2740      10.270   8.021 -12.597  1.00  0.00      WT1  H 
+ATOM   1183  H2  TIP3W2740       9.451   7.467 -13.744  1.00  0.00      WT1  H 
+ATOM   1184  OH2 TIP3W2743       2.272  -5.158   8.957  1.00  0.00      WT1  O 
+ATOM   1185  H1  TIP3W2743       1.615  -4.508   9.206  1.00  0.00      WT1  H 
+ATOM   1186  H2  TIP3W2743       3.108  -4.700   9.049  1.00  0.00      WT1  H 
+ATOM   1187  OH2 TIP3W2753       9.579   5.019  -8.295  1.00  0.00      WT1  O 
+ATOM   1188  H1  TIP3W2753       9.697   4.401  -9.016  1.00  0.00      WT1  H 
+ATOM   1189  H2  TIP3W2753      10.415   5.007  -7.829  1.00  0.00      WT1  H 
+ATOM   1190  OH2 TIP3W2754      -2.708  -0.306  -6.793  1.00  0.00      WT1  O 
+ATOM   1191  H1  TIP3W2754      -1.762  -0.177  -6.866  1.00  0.00      WT1  H 
+ATOM   1192  H2  TIP3W2754      -3.078   0.241  -7.486  1.00  0.00      WT1  H 
+ATOM   1193  OH2 TIP3W2755      -7.342  -7.993   1.127  1.00  0.00      WT1  O 
+ATOM   1194  H1  TIP3W2755      -8.127  -7.578   1.484  1.00  0.00      WT1  H 
+ATOM   1195  H2  TIP3W2755      -6.678  -7.303   1.142  1.00  0.00      WT1  H 
+ATOM   1196  OH2 TIP3W2757      -1.320   9.219   0.320  1.00  0.00      WT1  O 
+ATOM   1197  H1  TIP3W2757      -0.746   8.653   0.837  1.00  0.00      WT1  H 
+ATOM   1198  H2  TIP3W2757      -1.177  10.096   0.676  1.00  0.00      WT1  H 
+ATOM   1199  OH2 TIP3W2758      -7.089  -7.466   5.862  1.00  0.00      WT1  O 
+ATOM   1200  H1  TIP3W2758      -6.712  -8.346   5.855  1.00  0.00      WT1  H 
+ATOM   1201  H2  TIP3W2758      -7.452  -7.354   4.984  1.00  0.00      WT1  H 
+ATOM   1202  OH2 TIP3W2760      -8.941  -8.778 -12.463  1.00  0.00      WT1  O 
+ATOM   1203  H1  TIP3W2760      -9.572  -8.566 -13.152  1.00  0.00      WT1  H 
+ATOM   1204  H2  TIP3W2760      -8.089  -8.729 -12.895  1.00  0.00      WT1  H 
+ATOM   1205  OH2 TIP3W2771       3.654   0.483  -5.455  1.00  0.00      WT1  O 
+ATOM   1206  H1  TIP3W2771       3.056   0.796  -4.777  1.00  0.00      WT1  H 
+ATOM   1207  H2  TIP3W2771       3.888  -0.403  -5.178  1.00  0.00      WT1  H 
+ATOM   1208  OH2 TIP3W2776       4.365   2.052   8.924  1.00  0.00      WT1  O 
+ATOM   1209  H1  TIP3W2776       4.574   2.802   8.367  1.00  0.00      WT1  H 
+ATOM   1210  H2  TIP3W2776       3.412   1.973   8.872  1.00  0.00      WT1  H 
+ATOM   1211  OH2 TIP3W2777     -13.302   5.537   6.431  1.00  0.00      WT1  O 
+ATOM   1212  H1  TIP3W2777     -12.439   5.878   6.198  1.00  0.00      WT1  H 
+ATOM   1213  H2  TIP3W2777     -13.161   4.601   6.572  1.00  0.00      WT1  H 
+ATOM   1214  OH2 TIP3W2778       1.607  12.121  -4.290  1.00  0.00      WT1  O 
+ATOM   1215  H1  TIP3W2778       1.263  12.574  -5.059  1.00  0.00      WT1  H 
+ATOM   1216  H2  TIP3W2778       1.837  11.248  -4.608  1.00  0.00      WT1  H 
+ATOM   1217  OH2 TIP3W2779      11.621  11.421   8.589  1.00  0.00      WT1  O 
+ATOM   1218  H1  TIP3W2779      12.023  12.289   8.621  1.00  0.00      WT1  H 
+ATOM   1219  H2  TIP3W2779      10.928  11.501   7.935  1.00  0.00      WT1  H 
+ATOM   1220  OH2 TIP3W2794      -8.677   8.330  -5.145  1.00  0.00      WT1  O 
+ATOM   1221  H1  TIP3W2794      -9.022   8.985  -4.538  1.00  0.00      WT1  H 
+ATOM   1222  H2  TIP3W2794      -8.093   7.792  -4.611  1.00  0.00      WT1  H 
+ATOM   1223  OH2 TIP3W2806       1.019 -12.543   3.870  1.00  0.00      WT1  O 
+ATOM   1224  H1  TIP3W2806       0.409 -12.644   4.600  1.00  0.00      WT1  H 
+ATOM   1225  H2  TIP3W2806       0.693 -11.783   3.387  1.00  0.00      WT1  H 
+ATOM   1226  OH2 TIP3W2815       4.662   4.632   0.276  1.00  0.00      WT1  O 
+ATOM   1227  H1  TIP3W2815       5.519   4.793   0.671  1.00  0.00      WT1  H 
+ATOM   1228  H2  TIP3W2815       4.543   5.355  -0.340  1.00  0.00      WT1  H 
+ATOM   1229  OH2 TIP3W2817       3.230   3.409   6.004  1.00  0.00      WT1  O 
+ATOM   1230  H1  TIP3W2817       2.766   3.566   5.181  1.00  0.00      WT1  H 
+ATOM   1231  H2  TIP3W2817       3.046   4.183   6.535  1.00  0.00      WT1  H 
+ATOM   1232  OH2 TIP3W2818       4.257  12.033  -3.738  1.00  0.00      WT1  O 
+ATOM   1233  H1  TIP3W2818       4.244  11.082  -3.843  1.00  0.00      WT1  H 
+ATOM   1234  H2  TIP3W2818       3.362  12.309  -3.935  1.00  0.00      WT1  H 
+ATOM   1235  OH2 TIP3W2821       6.978   2.462  -3.776  1.00  0.00      WT1  O 
+ATOM   1236  H1  TIP3W2821       7.745   3.027  -3.870  1.00  0.00      WT1  H 
+ATOM   1237  H2  TIP3W2821       6.254   3.067  -3.612  1.00  0.00      WT1  H 
+ATOM   1238  OH2 TIP3W2832       9.768   3.761   0.526  1.00  0.00      WT1  O 
+ATOM   1239  H1  TIP3W2832       8.980   3.347   0.880  1.00  0.00      WT1  H 
+ATOM   1240  H2  TIP3W2832       9.618   4.699   0.640  1.00  0.00      WT1  H 
+ATOM   1241  OH2 TIP3W2845     -10.722  -9.470   5.721  1.00  0.00      WT1  O 
+ATOM   1242  H1  TIP3W2845     -10.023  -9.553   6.370  1.00  0.00      WT1  H 
+ATOM   1243  H2  TIP3W2845     -10.751  -8.535   5.518  1.00  0.00      WT1  H 
+ATOM   1244  OH2 TIP3W2857       2.132 -13.784  12.356  1.00  0.00      WT1  O 
+ATOM   1245  H1  TIP3W2857       2.781 -13.216  12.772  1.00  0.00      WT1  H 
+ATOM   1246  H2  TIP3W2857       2.061 -13.453  11.461  1.00  0.00      WT1  H 
+ATOM   1247  OH2 TIP3W2866       3.367  -0.517   5.689  1.00  0.00      WT1  O 
+ATOM   1248  H1  TIP3W2866       3.572  -0.608   4.759  1.00  0.00      WT1  H 
+ATOM   1249  H2  TIP3W2866       2.465  -0.197   5.706  1.00  0.00      WT1  H 
+ATOM   1250  OH2 TIP3W2878       3.248   9.229  -8.346  1.00  0.00      WT1  O 
+ATOM   1251  H1  TIP3W2878       3.742   9.190  -9.165  1.00  0.00      WT1  H 
+ATOM   1252  H2  TIP3W2878       2.366   8.941  -8.584  1.00  0.00      WT1  H 
+ATOM   1253  OH2 TIP3W2926      -1.193  -0.272   9.244  1.00  0.00      WT1  O 
+ATOM   1254  H1  TIP3W2926      -1.951  -0.288   9.827  1.00  0.00      WT1  H 
+ATOM   1255  H2  TIP3W2926      -1.521   0.118   8.434  1.00  0.00      WT1  H 
+ATOM   1256  OH2 TIP3W3010       4.146 -10.429 -12.459  1.00  0.00      WT1  O 
+ATOM   1257  H1  TIP3W3010       3.430 -10.029 -12.952  1.00  0.00      WT1  H 
+ATOM   1258  H2  TIP3W3010       4.393  -9.765 -11.814  1.00  0.00      WT1  H 
+ATOM   1259  OH2 TIP3W3012      -2.236  -3.374  -7.532  1.00  0.00      WT1  O 
+ATOM   1260  H1  TIP3W3012      -1.359  -3.474  -7.163  1.00  0.00      WT1  H 
+ATOM   1261  H2  TIP3W3012      -2.609  -2.626  -7.065  1.00  0.00      WT1  H 
+ATOM   1262  OH2 TIP3W3016      -6.889  11.456  10.310  1.00  0.00      WT1  O 
+ATOM   1263  H1  TIP3W3016      -6.698  12.390  10.231  1.00  0.00      WT1  H 
+ATOM   1264  H2  TIP3W3016      -6.964  11.305  11.253  1.00  0.00      WT1  H 
+ATOM   1265  OH2 TIP3W3027      -8.766  11.355   4.950  1.00  0.00      WT1  O 
+ATOM   1266  H1  TIP3W3027      -8.950  11.999   4.267  1.00  0.00      WT1  H 
+ATOM   1267  H2  TIP3W3027      -9.624  10.998   5.181  1.00  0.00      WT1  H 
+ATOM   1268  OH2 TIP3W3049       6.556 -13.482  -8.622  1.00  0.00      WT1  O 
+ATOM   1269  H1  TIP3W3049       6.554 -13.256  -9.552  1.00  0.00      WT1  H 
+ATOM   1270  H2  TIP3W3049       6.886 -14.380  -8.594  1.00  0.00      WT1  H 
+ATOM   1271  OH2 TIP3W3053      -2.225 -13.318  12.432  1.00  0.00      WT1  O 
+ATOM   1272  H1  TIP3W3053      -1.829 -14.188  12.400  1.00  0.00      WT1  H 
+ATOM   1273  H2  TIP3W3053      -1.531 -12.727  12.138  1.00  0.00      WT1  H 
+ATOM   1274  OH2 TIP3W3070       3.292  -3.141   5.921  1.00  0.00      WT1  O 
+ATOM   1275  H1  TIP3W3070       3.166  -2.202   6.055  1.00  0.00      WT1  H 
+ATOM   1276  H2  TIP3W3070       4.208  -3.296   6.153  1.00  0.00      WT1  H 
+ATOM   1277  OH2 TIP3W3072       6.410  -9.062   4.311  1.00  0.00      WT1  O 
+ATOM   1278  H1  TIP3W3072       5.986  -9.409   3.526  1.00  0.00      WT1  H 
+ATOM   1279  H2  TIP3W3072       6.660  -8.169   4.074  1.00  0.00      WT1  H 
+ATOM   1280  OH2 TIP3W3073       2.555 -10.425  -9.293  1.00  0.00      WT1  O 
+ATOM   1281  H1  TIP3W3073       2.458  -9.784  -9.997  1.00  0.00      WT1  H 
+ATOM   1282  H2  TIP3W3073       3.038  -9.960  -8.609  1.00  0.00      WT1  H 
+ATOM   1283  OH2 TIP3W3085       4.226 -12.349  13.447  1.00  0.00      WT1  O 
+ATOM   1284  H1  TIP3W3085       4.927 -12.911  13.777  1.00  0.00      WT1  H 
+ATOM   1285  H2  TIP3W3085       4.227 -11.593  14.035  1.00  0.00      WT1  H 
+ATOM   1286  OH2 TIP3W3086       2.951  -5.024  -9.607  1.00  0.00      WT1  O 
+ATOM   1287  H1  TIP3W3086       2.076  -4.790  -9.297  1.00  0.00      WT1  H 
+ATOM   1288  H2  TIP3W3086       2.828  -5.855 -10.066  1.00  0.00      WT1  H 
+ATOM   1289  OH2 TIP3W3091      -2.521  -5.089 -10.976  1.00  0.00      WT1  O 
+ATOM   1290  H1  TIP3W3091      -3.247  -4.905 -11.572  1.00  0.00      WT1  H 
+ATOM   1291  H2  TIP3W3091      -2.933  -5.172 -10.116  1.00  0.00      WT1  H 
+ATOM   1292  OH2 TIP3W3095      -7.343   6.667  12.566  1.00  0.00      WT1  O 
+ATOM   1293  H1  TIP3W3095      -7.856   6.817  13.361  1.00  0.00      WT1  H 
+ATOM   1294  H2  TIP3W3095      -7.035   5.764  12.645  1.00  0.00      WT1  H 
+ATOM   1295  OH2 TIP3W3096       0.358 -13.090 -13.486  1.00  0.00      WT1  O 
+ATOM   1296  H1  TIP3W3096       0.371 -12.206 -13.853  1.00  0.00      WT1  H 
+ATOM   1297  H2  TIP3W3096       0.920 -13.600 -14.070  1.00  0.00      WT1  H 
+ATOM   1298  OH2 TIP3W3108       9.443 -11.516  -0.944  1.00  0.00      WT1  O 
+ATOM   1299  H1  TIP3W3108       8.494 -11.394  -0.978  1.00  0.00      WT1  H 
+ATOM   1300  H2  TIP3W3108       9.605 -11.898  -0.081  1.00  0.00      WT1  H 
+ATOM   1301  OH2 TIP3W3109       7.215   6.364   8.836  1.00  0.00      WT1  O 
+ATOM   1302  H1  TIP3W3109       8.070   6.795   8.852  1.00  0.00      WT1  H 
+ATOM   1303  H2  TIP3W3109       6.967   6.288   9.757  1.00  0.00      WT1  H 
+ATOM   1304  OH2 TIP3W3111     -10.485  -4.852 -10.995  1.00  0.00      WT1  O 
+ATOM   1305  H1  TIP3W3111     -10.323  -5.102 -11.905  1.00  0.00      WT1  H 
+ATOM   1306  H2  TIP3W3111     -11.153  -5.467 -10.693  1.00  0.00      WT1  H 
+ATOM   1307  OH2 TIP3W3112      13.025   8.395  -0.593  1.00  0.00      WT1  O 
+ATOM   1308  H1  TIP3W3112      13.706   8.842  -0.090  1.00  0.00      WT1  H 
+ATOM   1309  H2  TIP3W3112      12.365   8.154   0.058  1.00  0.00      WT1  H 
+ATOM   1310  OH2 TIP3W3113       2.887  -0.693 -12.587  1.00  0.00      WT1  O 
+ATOM   1311  H1  TIP3W3113       2.848  -1.649 -12.630  1.00  0.00      WT1  H 
+ATOM   1312  H2  TIP3W3113       3.694  -0.465 -13.048  1.00  0.00      WT1  H 
+ATOM   1313  OH2 TIP3W3114      10.902  -9.122  -1.424  1.00  0.00      WT1  O 
+ATOM   1314  H1  TIP3W3114      11.831  -9.315  -1.301  1.00  0.00      WT1  H 
+ATOM   1315  H2  TIP3W3114      10.456  -9.944  -1.220  1.00  0.00      WT1  H 
+ATOM   1316  OH2 TIP3W3115       4.345  -0.359  -8.413  1.00  0.00      WT1  O 
+ATOM   1317  H1  TIP3W3115       4.307  -1.308  -8.532  1.00  0.00      WT1  H 
+ATOM   1318  H2  TIP3W3115       3.829  -0.196  -7.623  1.00  0.00      WT1  H 
+ATOM   1319  OH2 TIP3W3129      -9.506   3.027 -11.794  1.00  0.00      WT1  O 
+ATOM   1320  H1  TIP3W3129     -10.296   3.559 -11.698  1.00  0.00      WT1  H 
+ATOM   1321  H2  TIP3W3129      -9.482   2.488 -11.004  1.00  0.00      WT1  H 
+ATOM   1322  OH2 TIP3W3131       6.552 -11.209  -6.077  1.00  0.00      WT1  O 
+ATOM   1323  H1  TIP3W3131       6.433 -11.975  -6.638  1.00  0.00      WT1  H 
+ATOM   1324  H2  TIP3W3131       7.501 -11.132  -5.974  1.00  0.00      WT1  H 
+ATOM   1325  OH2 TIP3W3134      12.454   7.329   6.606  1.00  0.00      WT1  O 
+ATOM   1326  H1  TIP3W3134      11.596   6.921   6.715  1.00  0.00      WT1  H 
+ATOM   1327  H2  TIP3W3134      13.078   6.648   6.859  1.00  0.00      WT1  H 
+ATOM   1328  OH2 TIP3W3140      -6.866  11.651  -7.931  1.00  0.00      WT1  O 
+ATOM   1329  H1  TIP3W3140      -6.155  12.180  -8.292  1.00  0.00      WT1  H 
+ATOM   1330  H2  TIP3W3140      -7.268  11.236  -8.695  1.00  0.00      WT1  H 
+ATOM   1331  OH2 TIP3W3150       5.623   2.153  11.351  1.00  0.00      WT1  O 
+ATOM   1332  H1  TIP3W3150       5.227   2.074  10.483  1.00  0.00      WT1  H 
+ATOM   1333  H2  TIP3W3150       6.565   2.185  11.183  1.00  0.00      WT1  H 
+ATOM   1334  OH2 TIP3W3152       7.098  -8.553   0.659  1.00  0.00      WT1  O 
+ATOM   1335  H1  TIP3W3152       7.528  -8.399  -0.182  1.00  0.00      WT1  H 
+ATOM   1336  H2  TIP3W3152       7.786  -8.914   1.218  1.00  0.00      WT1  H 
+ATOM   1337  OH2 TIP3W3154      -2.128 -10.106   4.364  1.00  0.00      WT1  O 
+ATOM   1338  H1  TIP3W3154      -1.324  -9.628   4.160  1.00  0.00      WT1  H 
+ATOM   1339  H2  TIP3W3154      -2.701  -9.944   3.615  1.00  0.00      WT1  H 
+ATOM   1340  OH2 TIP3W3155      11.028  11.317 -12.299  1.00  0.00      WT1  O 
+ATOM   1341  H1  TIP3W3155      11.688  10.660 -12.522  1.00  0.00      WT1  H 
+ATOM   1342  H2  TIP3W3155      11.524  12.128 -12.189  1.00  0.00      WT1  H 
+ATOM   1343  OH2 TIP3W3157      -1.847 -11.132  -0.005  1.00  0.00      WT1  O 
+ATOM   1344  H1  TIP3W3157      -0.909 -11.031  -0.168  1.00  0.00      WT1  H 
+ATOM   1345  H2  TIP3W3157      -2.243 -11.146  -0.876  1.00  0.00      WT1  H 
+ATOM   1346  OH2 TIP3W3173      -5.843 -12.582  -7.508  1.00  0.00      WT1  O 
+ATOM   1347  H1  TIP3W3173      -5.684 -13.353  -8.053  1.00  0.00      WT1  H 
+ATOM   1348  H2  TIP3W3173      -4.972 -12.224  -7.339  1.00  0.00      WT1  H 
+ATOM   1349  OH2 TIP3W3177      13.419 -12.405  -3.827  1.00  0.00      WT1  O 
+ATOM   1350  H1  TIP3W3177      12.509 -12.239  -3.582  1.00  0.00      WT1  H 
+ATOM   1351  H2  TIP3W3177      13.604 -13.280  -3.487  1.00  0.00      WT1  H 
+ATOM   1352  OH2 TIP3W3179      -2.074 -13.703   0.666  1.00  0.00      WT1  O 
+ATOM   1353  H1  TIP3W3179      -2.060 -12.875   0.186  1.00  0.00      WT1  H 
+ATOM   1354  H2  TIP3W3179      -2.314 -13.459   1.559  1.00  0.00      WT1  H 
+ATOM   1355  OH2 TIP3W3180       9.857  11.174   1.795  1.00  0.00      WT1  O 
+ATOM   1356  H1  TIP3W3180       9.744  11.804   1.083  1.00  0.00      WT1  H 
+ATOM   1357  H2  TIP3W3180      10.800  11.168   1.962  1.00  0.00      WT1  H 
+ATOM   1358  OH2 TIP3W3181      -6.797  -4.547   9.501  1.00  0.00      WT1  O 
+ATOM   1359  H1  TIP3W3181      -6.377  -5.325   9.867  1.00  0.00      WT1  H 
+ATOM   1360  H2  TIP3W3181      -7.399  -4.887   8.840  1.00  0.00      WT1  H 
+ATOM   1361  OH2 TIP3W3192       6.152  -6.517  -1.988  1.00  0.00      WT1  O 
+ATOM   1362  H1  TIP3W3192       5.827  -5.900  -1.333  1.00  0.00      WT1  H 
+ATOM   1363  H2  TIP3W3192       6.595  -7.196  -1.480  1.00  0.00      WT1  H 
+ATOM   1364  OH2 TIP3W3195      13.751  12.880 -12.157  1.00  0.00      WT1  O 
+ATOM   1365  H1  TIP3W3195      13.256  13.681 -11.986  1.00  0.00      WT1  H 
+ATOM   1366  H2  TIP3W3195      14.385  13.129 -12.830  1.00  0.00      WT1  H 
+ATOM   1367  OH2 TIP3W3196     -13.666 -12.849  12.668  1.00  0.00      WT1  O 
+ATOM   1368  H1  TIP3W3196     -13.160 -12.630  11.885  1.00  0.00      WT1  H 
+ATOM   1369  H2  TIP3W3196     -14.067 -12.021  12.934  1.00  0.00      WT1  H 
+ATOM   1370  OH2 TIP3W3198       4.951  -7.078   1.274  1.00  0.00      WT1  O 
+ATOM   1371  H1  TIP3W3198       5.261  -6.322   1.772  1.00  0.00      WT1  H 
+ATOM   1372  H2  TIP3W3198       5.735  -7.606   1.125  1.00  0.00      WT1  H 
+ATOM   1373  OH2 TIP3W3202      11.875   7.908   2.158  1.00  0.00      WT1  O 
+ATOM   1374  H1  TIP3W3202      11.059   8.238   2.533  1.00  0.00      WT1  H 
+ATOM   1375  H2  TIP3W3202      11.764   6.957   2.141  1.00  0.00      WT1  H 
+ATOM   1376  OH2 TIP3W3214       2.362  -6.660   2.604  1.00  0.00      WT1  O 
+ATOM   1377  H1  TIP3W3214       2.812  -7.268   2.018  1.00  0.00      WT1  H 
+ATOM   1378  H2  TIP3W3214       3.064  -6.138   2.993  1.00  0.00      WT1  H 
+ATOM   1379  OH2 TIP3W3215      13.284  -4.605   3.740  1.00  0.00      WT1  O 
+ATOM   1380  H1  TIP3W3215      12.347  -4.766   3.859  1.00  0.00      WT1  H 
+ATOM   1381  H2  TIP3W3215      13.330  -3.732   3.350  1.00  0.00      WT1  H 
+ATOM   1382  OH2 TIP3W3216       6.132 -12.003 -11.138  1.00  0.00      WT1  O 
+ATOM   1383  H1  TIP3W3216       6.181 -11.393 -10.402  1.00  0.00      WT1  H 
+ATOM   1384  H2  TIP3W3216       5.803 -11.475 -11.866  1.00  0.00      WT1  H 
+ATOM   1385  OH2 TIP3W3218       1.454  -4.437  12.230  1.00  0.00      WT1  O 
+ATOM   1386  H1  TIP3W3218       2.286  -4.796  11.919  1.00  0.00      WT1  H 
+ATOM   1387  H2  TIP3W3218       1.127  -5.090  12.849  1.00  0.00      WT1  H 
+ATOM   1388  OH2 TIP3W3219      -1.386  13.399 -10.063  1.00  0.00      WT1  O 
+ATOM   1389  H1  TIP3W3219      -1.675  13.518  -9.159  1.00  0.00      WT1  H 
+ATOM   1390  H2  TIP3W3219      -1.571  12.479 -10.256  1.00  0.00      WT1  H 
+ATOM   1391  OH2 TIP3W3223     -13.389   5.539  10.551  1.00  0.00      WT1  O 
+ATOM   1392  H1  TIP3W3223     -13.029   4.736  10.175  1.00  0.00      WT1  H 
+ATOM   1393  H2  TIP3W3223     -12.857   6.240  10.175  1.00  0.00      WT1  H 
+ATOM   1394  OH2 TIP3W3227      -6.438   8.529   9.154  1.00  0.00      WT1  O 
+ATOM   1395  H1  TIP3W3227      -6.637   9.359   9.588  1.00  0.00      WT1  H 
+ATOM   1396  H2  TIP3W3227      -5.732   8.740   8.544  1.00  0.00      WT1  H 
+ATOM   1397  OH2 TIP3W3236       9.159 -11.272 -11.992  1.00  0.00      WT1  O 
+ATOM   1398  H1  TIP3W3236       9.454 -10.675 -11.305  1.00  0.00      WT1  H 
+ATOM   1399  H2  TIP3W3236       8.569 -10.746 -12.531  1.00  0.00      WT1  H 
+ATOM   1400  OH2 TIP3W3237       8.176   1.214   5.283  1.00  0.00      WT1  O 
+ATOM   1401  H1  TIP3W3237       7.279   1.129   4.961  1.00  0.00      WT1  H 
+ATOM   1402  H2  TIP3W3237       8.080   1.366   6.224  1.00  0.00      WT1  H 
+ATOM   1403  OH2 TIP3W3238       6.850  13.094   8.476  1.00  0.00      WT1  O 
+ATOM   1404  H1  TIP3W3238       7.188  13.514   7.686  1.00  0.00      WT1  H 
+ATOM   1405  H2  TIP3W3238       6.039  13.565   8.671  1.00  0.00      WT1  H 
+ATOM   1406  OH2 TIP3W3242      13.155   9.071   8.919  1.00  0.00      WT1  O 
+ATOM   1407  H1  TIP3W3242      12.517   9.769   8.767  1.00  0.00      WT1  H 
+ATOM   1408  H2  TIP3W3242      13.182   8.586   8.095  1.00  0.00      WT1  H 
+ATOM   1409  OH2 TIP3W3244       7.135   6.086  -3.857  1.00  0.00      WT1  O 
+ATOM   1410  H1  TIP3W3244       7.360   6.049  -4.786  1.00  0.00      WT1  H 
+ATOM   1411  H2  TIP3W3244       7.979   6.135  -3.407  1.00  0.00      WT1  H 
+ATOM   1412  OH2 TIP3W3247     -12.287   7.667   9.356  1.00  0.00      WT1  O 
+ATOM   1413  H1  TIP3W3247     -12.881   8.416   9.311  1.00  0.00      WT1  H 
+ATOM   1414  H2  TIP3W3247     -11.776   7.717   8.548  1.00  0.00      WT1  H 
+ATOM   1415  OH2 TIP3W3257      10.248 -10.186  -9.562  1.00  0.00      WT1  O 
+ATOM   1416  H1  TIP3W3257       9.621  -9.498  -9.784  1.00  0.00      WT1  H 
+ATOM   1417  H2  TIP3W3257      10.126 -10.329  -8.624  1.00  0.00      WT1  H 
+ATOM   1418  OH2 TIP3W3258      -6.347  -9.558  -4.975  1.00  0.00      WT1  O 
+ATOM   1419  H1  TIP3W3258      -5.880 -10.084  -5.625  1.00  0.00      WT1  H 
+ATOM   1420  H2  TIP3W3258      -5.717  -9.440  -4.264  1.00  0.00      WT1  H 
+ATOM   1421  OH2 TIP3W3261      -0.235   7.909 -12.294  1.00  0.00      WT1  O 
+ATOM   1422  H1  TIP3W3261      -1.111   7.621 -12.547  1.00  0.00      WT1  H 
+ATOM   1423  H2  TIP3W3261      -0.221   8.844 -12.499  1.00  0.00      WT1  H 
+ATOM   1424  OH2 TIP3W3263       7.627   6.165  -6.752  1.00  0.00      WT1  O 
+ATOM   1425  H1  TIP3W3263       7.224   6.699  -7.437  1.00  0.00      WT1  H 
+ATOM   1426  H2  TIP3W3263       8.411   5.801  -7.162  1.00  0.00      WT1  H 
+ATOM   1427  OH2 TIP3W3274      11.276   5.370   2.709  1.00  0.00      WT1  O 
+ATOM   1428  H1  TIP3W3274      12.083   5.071   3.130  1.00  0.00      WT1  H 
+ATOM   1429  H2  TIP3W3274      10.575   4.997   3.243  1.00  0.00      WT1  H 
+ATOM   1430  OH2 TIP3W3280      13.244   4.591  -0.006  1.00  0.00      WT1  O 
+ATOM   1431  H1  TIP3W3280      12.782   4.367   0.802  1.00  0.00      WT1  H 
+ATOM   1432  H2  TIP3W3280      12.557   4.899  -0.598  1.00  0.00      WT1  H 
+ATOM   1433  OH2 TIP3W3302       5.896  11.162 -12.852  1.00  0.00      WT1  O 
+ATOM   1434  H1  TIP3W3302       5.069  10.836 -13.206  1.00  0.00      WT1  H 
+ATOM   1435  H2  TIP3W3302       5.647  11.911 -12.310  1.00  0.00      WT1  H 
+ATOM   1436  OH2 TIP3W3303       1.497   9.766  -5.914  1.00  0.00      WT1  O 
+ATOM   1437  H1  TIP3W3303       1.289   8.855  -6.124  1.00  0.00      WT1  H 
+ATOM   1438  H2  TIP3W3303       1.669  10.175  -6.762  1.00  0.00      WT1  H 
+ATOM   1439  OH2 TIP3W3304      -7.037  -0.693   3.990  1.00  0.00      WT1  O 
+ATOM   1440  H1  TIP3W3304      -7.210  -0.614   4.928  1.00  0.00      WT1  H 
+ATOM   1441  H2  TIP3W3304      -6.240  -1.221   3.936  1.00  0.00      WT1  H 
+ATOM   1442  OH2 TIP3W3305      -5.605   4.126   1.257  1.00  0.00      WT1  O 
+ATOM   1443  H1  TIP3W3305      -5.475   4.360   2.176  1.00  0.00      WT1  H 
+ATOM   1444  H2  TIP3W3305      -5.672   4.966   0.803  1.00  0.00      WT1  H 
+ATOM   1445  OH2 TIP3W3331      13.271  11.011  -9.341  1.00  0.00      WT1  O 
+ATOM   1446  H1  TIP3W3331      13.721  10.449  -8.710  1.00  0.00      WT1  H 
+ATOM   1447  H2  TIP3W3331      13.498  11.902  -9.073  1.00  0.00      WT1  H 
+ATOM   1448  OH2 TIP3W3347       9.289  -4.634   8.507  1.00  0.00      WT1  O 
+ATOM   1449  H1  TIP3W3347       9.932  -5.137   9.007  1.00  0.00      WT1  H 
+ATOM   1450  H2  TIP3W3347       8.443  -4.913   8.855  1.00  0.00      WT1  H 
+ATOM   1451  OH2 TIP3W3367       2.597   8.781  -1.321  1.00  0.00      WT1  O 
+ATOM   1452  H1  TIP3W3367       3.197   8.963  -0.598  1.00  0.00      WT1  H 
+ATOM   1453  H2  TIP3W3367       1.888   9.415  -1.211  1.00  0.00      WT1  H 
+ATOM   1454  OH2 TIP3W3426       5.134  -8.291   8.012  1.00  0.00      WT1  O 
+ATOM   1455  H1  TIP3W3426       5.360  -9.146   7.646  1.00  0.00      WT1  H 
+ATOM   1456  H2  TIP3W3426       5.582  -7.662   7.447  1.00  0.00      WT1  H 
+ATOM   1457  OH2 TIP3W3442      -4.824  -0.463  -4.956  1.00  0.00      WT1  O 
+ATOM   1458  H1  TIP3W3442      -5.670  -0.908  -5.011  1.00  0.00      WT1  H 
+ATOM   1459  H2  TIP3W3442      -4.352  -0.748  -5.738  1.00  0.00      WT1  H 
+ATOM   1460  OH2 TIP3W3447     -12.715 -10.353  -2.962  1.00  0.00      WT1  O 
+ATOM   1461  H1  TIP3W3447     -13.175 -11.157  -3.205  1.00  0.00      WT1  H 
+ATOM   1462  H2  TIP3W3447     -13.329  -9.888  -2.395  1.00  0.00      WT1  H 
+ATOM   1463  OH2 TIP3W3484       5.566  -4.117  -3.409  1.00  0.00      WT1  O 
+ATOM   1464  H1  TIP3W3484       5.323  -4.879  -2.883  1.00  0.00      WT1  H 
+ATOM   1465  H2  TIP3W3484       5.008  -3.412  -3.080  1.00  0.00      WT1  H 
+ATOM   1466  OH2 TIP3W3526       6.288   4.421  13.261  1.00  0.00      WT1  O 
+ATOM   1467  H1  TIP3W3526       6.062   5.258  12.854  1.00  0.00      WT1  H 
+ATOM   1468  H2  TIP3W3526       6.078   3.767  12.595  1.00  0.00      WT1  H 
+ATOM   1469  OH2 TIP3W3527       7.561  -6.329   4.088  1.00  0.00      WT1  O 
+ATOM   1470  H1  TIP3W3527       7.762  -5.518   4.555  1.00  0.00      WT1  H 
+ATOM   1471  H2  TIP3W3527       7.062  -6.046   3.321  1.00  0.00      WT1  H 
+ATOM   1472  OH2 TIP3W3534       8.950  -7.329  -1.259  1.00  0.00      WT1  O 
+ATOM   1473  H1  TIP3W3534       9.034  -6.618  -0.623  1.00  0.00      WT1  H 
+ATOM   1474  H2  TIP3W3534       9.772  -7.814  -1.186  1.00  0.00      WT1  H 
+ATOM   1475  OH2 TIP3W3545      -5.974  11.276  13.454  1.00  0.00      WT1  O 
+ATOM   1476  H1  TIP3W3545      -5.535  11.105  14.286  1.00  0.00      WT1  H 
+ATOM   1477  H2  TIP3W3545      -5.738  10.532  12.900  1.00  0.00      WT1  H 
+ATOM   1478  OH2 TIP3W3548       3.490  -6.245   6.686  1.00  0.00      WT1  O 
+ATOM   1479  H1  TIP3W3548       2.801  -5.838   7.213  1.00  0.00      WT1  H 
+ATOM   1480  H2  TIP3W3548       3.867  -6.912   7.260  1.00  0.00      WT1  H 
+ATOM   1481  OH2 TIP3W3554       2.384   2.513  -7.857  1.00  0.00      WT1  O 
+ATOM   1482  H1  TIP3W3554       3.276   2.817  -7.687  1.00  0.00      WT1  H 
+ATOM   1483  H2  TIP3W3554       2.142   2.027  -7.068  1.00  0.00      WT1  H 
+ATOM   1484  OH2 TIP3W3556      12.691  -3.995  11.764  1.00  0.00      WT1  O 
+ATOM   1485  H1  TIP3W3556      12.359  -3.193  12.167  1.00  0.00      WT1  H 
+ATOM   1486  H2  TIP3W3556      13.596  -4.061  12.071  1.00  0.00      WT1  H 
+ATOM   1487  OH2 TIP3W3557       3.456   7.015   2.051  1.00  0.00      WT1  O 
+ATOM   1488  H1  TIP3W3557       3.972   6.265   1.757  1.00  0.00      WT1  H 
+ATOM   1489  H2  TIP3W3557       3.172   6.781   2.934  1.00  0.00      WT1  H 
+ATOM   1490  OH2 TIP3W3569      -9.775  -6.953   2.109  1.00  0.00      WT1  O 
+ATOM   1491  H1  TIP3W3569     -10.486  -7.332   1.592  1.00  0.00      WT1  H 
+ATOM   1492  H2  TIP3W3569      -9.757  -6.031   1.854  1.00  0.00      WT1  H 
+ATOM   1493  OH2 TIP3W3573      -9.221  -9.990 -10.148  1.00  0.00      WT1  O 
+ATOM   1494  H1  TIP3W3573     -10.049  -9.596  -9.876  1.00  0.00      WT1  H 
+ATOM   1495  H2  TIP3W3573      -9.094  -9.689 -11.047  1.00  0.00      WT1  H 
+ATOM   1496  OH2 TIP3W3575      10.596   1.012  -6.869  1.00  0.00      WT1  O 
+ATOM   1497  H1  TIP3W3575      11.429   1.435  -7.081  1.00  0.00      WT1  H 
+ATOM   1498  H2  TIP3W3575      10.391   1.315  -5.985  1.00  0.00      WT1  H 
+ATOM   1499  OH2 TIP3W3595       2.304   0.040  -2.157  1.00  0.00      WT1  O 
+ATOM   1500  H1  TIP3W3595       2.644   0.840  -1.756  1.00  0.00      WT1  H 
+ATOM   1501  H2  TIP3W3595       1.735  -0.341  -1.487  1.00  0.00      WT1  H 
+ATOM   1502  OH2 TIP3W3596      -1.406 -10.550  13.743  1.00  0.00      WT1  O 
+ATOM   1503  H1  TIP3W3596      -1.947 -11.308  13.521  1.00  0.00      WT1  H 
+ATOM   1504  H2  TIP3W3596      -1.822 -10.178  14.520  1.00  0.00      WT1  H 
+ATOM   1505  OH2 TIP3W3597      -0.719   0.814   5.175  1.00  0.00      WT1  O 
+ATOM   1506  H1  TIP3W3597      -0.296  -0.003   5.439  1.00  0.00      WT1  H 
+ATOM   1507  H2  TIP3W3597      -1.225   1.081   5.942  1.00  0.00      WT1  H 
+ATOM   1508  OH2 TIP3W3599      12.842  -3.937   7.812  1.00  0.00      WT1  O 
+ATOM   1509  H1  TIP3W3599      12.519  -3.038   7.855  1.00  0.00      WT1  H 
+ATOM   1510  H2  TIP3W3599      13.441  -3.942   7.066  1.00  0.00      WT1  H 
+ATOM   1511  OH2 TIP3W3600      -4.266   4.030   4.040  1.00  0.00      WT1  O 
+ATOM   1512  H1  TIP3W3600      -4.128   3.343   4.692  1.00  0.00      WT1  H 
+ATOM   1513  H2  TIP3W3600      -5.083   4.452   4.305  1.00  0.00      WT1  H 
+ATOM   1514  OH2 TIP3W3603      -6.600  -3.128  13.257  1.00  0.00      WT1  O 
+ATOM   1515  H1  TIP3W3603      -5.963  -2.687  13.818  1.00  0.00      WT1  H 
+ATOM   1516  H2  TIP3W3603      -7.164  -3.607  13.864  1.00  0.00      WT1  H 
+ATOM   1517  OH2 TIP3W3612     -13.853  -7.357   4.044  1.00  0.00      WT1  O 
+ATOM   1518  H1  TIP3W3612     -14.179  -6.481   3.838  1.00  0.00      WT1  H 
+ATOM   1519  H2  TIP3W3612     -12.901  -7.282   3.973  1.00  0.00      WT1  H 
+ATOM   1520  OH2 TIP3W3614      -8.686 -11.499  -3.423  1.00  0.00      WT1  O 
+ATOM   1521  H1  TIP3W3614      -8.671 -10.747  -2.831  1.00  0.00      WT1  H 
+ATOM   1522  H2  TIP3W3614      -9.552 -11.886  -3.298  1.00  0.00      WT1  H 
+ATOM   1523  OH2 TIP3W3615     -12.449  -2.218   5.297  1.00  0.00      WT1  O 
+ATOM   1524  H1  TIP3W3615     -11.911  -1.438   5.162  1.00  0.00      WT1  H 
+ATOM   1525  H2  TIP3W3615     -12.140  -2.582   6.126  1.00  0.00      WT1  H 
+ATOM   1526  OH2 TIP3W3618       6.562  -0.291   8.677  1.00  0.00      WT1  O 
+ATOM   1527  H1  TIP3W3618       5.871  -0.455   9.319  1.00  0.00      WT1  H 
+ATOM   1528  H2  TIP3W3618       6.222   0.422   8.135  1.00  0.00      WT1  H 
+ATOM   1529  OH2 TIP3W3619     -10.645  10.144  -4.333  1.00  0.00      WT1  O 
+ATOM   1530  H1  TIP3W3619     -11.361  10.078  -3.700  1.00  0.00      WT1  H 
+ATOM   1531  H2  TIP3W3619     -10.725  11.027  -4.693  1.00  0.00      WT1  H 
+ATOM   1532  OH2 TIP3W3620      12.880   4.040 -12.060  1.00  0.00      WT1  O 
+ATOM   1533  H1  TIP3W3620      13.203   4.875 -11.721  1.00  0.00      WT1  H 
+ATOM   1534  H2  TIP3W3620      13.652   3.474 -12.078  1.00  0.00      WT1  H 
+ATOM   1535  OH2 TIP3W3633      13.494  -9.916   4.007  1.00  0.00      WT1  O 
+ATOM   1536  H1  TIP3W3633      14.301 -10.314   3.681  1.00  0.00      WT1  H 
+ATOM   1537  H2  TIP3W3633      13.730  -9.006   4.187  1.00  0.00      WT1  H 
+ATOM   1538  OH2 TIP3W3641       9.392  12.480  -3.102  1.00  0.00      WT1  O 
+ATOM   1539  H1  TIP3W3641       8.694  12.749  -3.700  1.00  0.00      WT1  H 
+ATOM   1540  H2  TIP3W3641       9.472  11.536  -3.237  1.00  0.00      WT1  H 
+ATOM   1541  OH2 TIP3W3642      -7.039   2.850  -7.674  1.00  0.00      WT1  O 
+ATOM   1542  H1  TIP3W3642      -7.142   3.300  -6.836  1.00  0.00      WT1  H 
+ATOM   1543  H2  TIP3W3642      -6.899   3.553  -8.308  1.00  0.00      WT1  H 
+ATOM   1544  OH2 TIP3W3650      -4.269   9.091   7.485  1.00  0.00      WT1  O 
+ATOM   1545  H1  TIP3W3650      -4.094   9.997   7.234  1.00  0.00      WT1  H 
+ATOM   1546  H2  TIP3W3650      -3.979   8.573   6.735  1.00  0.00      WT1  H 
+ATOM   1547  OH2 TIP3W3651      -1.066  -3.538  11.384  1.00  0.00      WT1  O 
+ATOM   1548  H1  TIP3W3651      -0.154  -3.800  11.509  1.00  0.00      WT1  H 
+ATOM   1549  H2  TIP3W3651      -1.564  -4.351  11.470  1.00  0.00      WT1  H 
+ATOM   1550  OH2 TIP3W3653      -3.404   2.807   0.275  1.00  0.00      WT1  O 
+ATOM   1551  H1  TIP3W3653      -4.267   3.094   0.573  1.00  0.00      WT1  H 
+ATOM   1552  H2  TIP3W3653      -2.942   3.617   0.060  1.00  0.00      WT1  H 
+ATOM   1553  OH2 TIP3W3660       6.089  11.771  12.147  1.00  0.00      WT1  O 
+ATOM   1554  H1  TIP3W3660       6.673  11.614  11.405  1.00  0.00      WT1  H 
+ATOM   1555  H2  TIP3W3660       6.572  11.446  12.906  1.00  0.00      WT1  H 
+ATOM   1556  OH2 TIP3W3661       1.523  13.918   0.361  1.00  0.00      WT1  O 
+ATOM   1557  H1  TIP3W3661       1.033  13.544   1.093  1.00  0.00      WT1  H 
+ATOM   1558  H2  TIP3W3661       2.011  13.180  -0.003  1.00  0.00      WT1  H 
+ATOM   1559  OH2 TIP3W3662       1.378  12.567   3.381  1.00  0.00      WT1  O 
+ATOM   1560  H1  TIP3W3662       1.760  12.251   4.200  1.00  0.00      WT1  H 
+ATOM   1561  H2  TIP3W3662       1.624  13.491   3.343  1.00  0.00      WT1  H 
+ATOM   1562  OH2 TIP3W3665      -3.036  -0.009 -13.696  1.00  0.00      WT1  O 
+ATOM   1563  H1  TIP3W3665      -3.826  -0.181 -13.183  1.00  0.00      WT1  H 
+ATOM   1564  H2  TIP3W3665      -2.540  -0.826 -13.655  1.00  0.00      WT1  H 
+ATOM   1565  OH2 TIP3W3684       4.816  -4.204  -0.626  1.00  0.00      WT1  O 
+ATOM   1566  H1  TIP3W3684       4.034  -3.653  -0.598  1.00  0.00      WT1  H 
+ATOM   1567  H2  TIP3W3684       5.196  -4.125   0.249  1.00  0.00      WT1  H 
+ATOM   1568  OH2 TIP3W3688       9.048   6.588   0.068  1.00  0.00      WT1  O 
+ATOM   1569  H1  TIP3W3688       8.863   7.155   0.817  1.00  0.00      WT1  H 
+ATOM   1570  H2  TIP3W3688       8.773   7.098  -0.693  1.00  0.00      WT1  H 
+ATOM   1571  OH2 TIP3W3703       7.024  -3.914   5.088  1.00  0.00      WT1  O 
+ATOM   1572  H1  TIP3W3703       6.727  -3.594   5.940  1.00  0.00      WT1  H 
+ATOM   1573  H2  TIP3W3703       7.335  -3.131   4.634  1.00  0.00      WT1  H 
+ATOM   1574  OH2 TIP3W3707       3.694   2.962   2.648  1.00  0.00      WT1  O 
+ATOM   1575  H1  TIP3W3707       3.910   3.316   1.786  1.00  0.00      WT1  H 
+ATOM   1576  H2  TIP3W3707       2.818   2.589   2.541  1.00  0.00      WT1  H 
+ATOM   1577  OH2 TIP3W3708      -0.496   8.364   5.959  1.00  0.00      WT1  O 
+ATOM   1578  H1  TIP3W3708      -0.694   9.115   6.518  1.00  0.00      WT1  H 
+ATOM   1579  H2  TIP3W3708      -0.227   7.676   6.568  1.00  0.00      WT1  H 
+ATOM   1580  OH2 TIP3W3718       4.348 -13.795  -6.790  1.00  0.00      WT1  O 
+ATOM   1581  H1  TIP3W3718       4.318 -14.750  -6.851  1.00  0.00      WT1  H 
+ATOM   1582  H2  TIP3W3718       4.957 -13.530  -7.479  1.00  0.00      WT1  H 
+ATOM   1583  OH2 TIP3W3723      -3.923   7.913  -3.294  1.00  0.00      WT1  O 
+ATOM   1584  H1  TIP3W3723      -3.187   8.448  -2.998  1.00  0.00      WT1  H 
+ATOM   1585  H2  TIP3W3723      -3.564   7.029  -3.365  1.00  0.00      WT1  H 
+ATOM   1586  OH2 TIP3W3728      10.386  10.092  11.089  1.00  0.00      WT1  O 
+ATOM   1587  H1  TIP3W3728       9.833  10.867  11.195  1.00  0.00      WT1  H 
+ATOM   1588  H2  TIP3W3728      11.086  10.375  10.500  1.00  0.00      WT1  H 
+ATOM   1589  OH2 TIP3W3745       1.561  10.626 -12.280  1.00  0.00      WT1  O 
+ATOM   1590  H1  TIP3W3745       2.328  10.500 -12.839  1.00  0.00      WT1  H 
+ATOM   1591  H2  TIP3W3745       1.892  10.510 -11.390  1.00  0.00      WT1  H 
+ATOM   1592  OH2 TIP3W3787       0.642   7.965   1.741  1.00  0.00      WT1  O 
+ATOM   1593  H1  TIP3W3787       1.474   7.495   1.805  1.00  0.00      WT1  H 
+ATOM   1594  H2  TIP3W3787       0.744   8.715   2.326  1.00  0.00      WT1  H 
+ATOM   1595  OH2 TIP3W3925       9.773  -9.333  -4.183  1.00  0.00      WT1  O 
+ATOM   1596  H1  TIP3W3925       8.840  -9.191  -4.022  1.00  0.00      WT1  H 
+ATOM   1597  H2  TIP3W3925      10.094  -9.748  -3.382  1.00  0.00      WT1  H 
+ATOM   1598  OH2 TIP3W3933      -3.228 -11.196  -6.633  1.00  0.00      WT1  O 
+ATOM   1599  H1  TIP3W3933      -2.987 -11.826  -5.954  1.00  0.00      WT1  H 
+ATOM   1600  H2  TIP3W3933      -2.396 -10.938  -7.029  1.00  0.00      WT1  H 
+ATOM   1601  OH2 TIP3W3935     -10.413  -5.442  14.027  1.00  0.00      WT1  O 
+ATOM   1602  H1  TIP3W3935      -9.513  -5.222  14.266  1.00  0.00      WT1  H 
+ATOM   1603  H2  TIP3W3935     -10.514  -5.108  13.136  1.00  0.00      WT1  H 
+ATOM   1604  OH2 TIP3W3951      10.508  12.732  -0.647  1.00  0.00      WT1  O 
+ATOM   1605  H1  TIP3W3951      10.983  11.972  -0.981  1.00  0.00      WT1  H 
+ATOM   1606  H2  TIP3W3951       9.854  12.922  -1.320  1.00  0.00      WT1  H 
+ATOM   1607  OH2 TIP3W3974      12.780  -3.474   0.914  1.00  0.00      WT1  O 
+ATOM   1608  H1  TIP3W3974      12.576  -3.231   0.011  1.00  0.00      WT1  H 
+ATOM   1609  H2  TIP3W3974      12.042  -3.142   1.425  1.00  0.00      WT1  H 
+ATOM   1610  OH2 TIP3W3976      -0.124  -2.922   0.023  1.00  0.00      WT1  O 
+ATOM   1611  H1  TIP3W3976      -0.651  -2.214   0.393  1.00  0.00      WT1  H 
+ATOM   1612  H2  TIP3W3976      -0.620  -3.717   0.216  1.00  0.00      WT1  H 
+ATOM   1613  OH2 TIP3W3977      -7.260  -6.488 -10.413  1.00  0.00      WT1  O 
+ATOM   1614  H1  TIP3W3977      -6.550  -7.129 -10.459  1.00  0.00      WT1  H 
+ATOM   1615  H2  TIP3W3977      -7.767  -6.746  -9.643  1.00  0.00      WT1  H 
+ATOM   1616  OH2 TIP3W3986      13.001  -8.501 -13.377  1.00  0.00      WT1  O 
+ATOM   1617  H1  TIP3W3986      13.743  -7.903 -13.463  1.00  0.00      WT1  H 
+ATOM   1618  H2  TIP3W3986      12.345  -8.002 -12.891  1.00  0.00      WT1  H 
+ATOM   1619  OH2 TIP3W3991      -1.412 -10.578  -8.795  1.00  0.00      WT1  O 
+ATOM   1620  H1  TIP3W3991      -1.190 -11.071  -9.584  1.00  0.00      WT1  H 
+ATOM   1621  H2  TIP3W3991      -0.996  -9.725  -8.920  1.00  0.00      WT1  H 
+ATOM   1622  OH2 TIP3W3992       8.239  -4.651  -2.926  1.00  0.00      WT1  O 
+ATOM   1623  H1  TIP3W3992       7.336  -4.716  -3.236  1.00  0.00      WT1  H 
+ATOM   1624  H2  TIP3W3992       8.298  -5.298  -2.223  1.00  0.00      WT1  H 
+ATOM   1625  OH2 TIP3W3995       5.006 -13.336  -4.150  1.00  0.00      WT1  O 
+ATOM   1626  H1  TIP3W3995       4.949 -13.070  -5.067  1.00  0.00      WT1  H 
+ATOM   1627  H2  TIP3W3995       4.833 -14.278  -4.162  1.00  0.00      WT1  H 
+ATOM   1628  OH2 TIP3W3996       6.662  -2.685  12.753  1.00  0.00      WT1  O 
+ATOM   1629  H1  TIP3W3996       7.209  -1.945  13.019  1.00  0.00      WT1  H 
+ATOM   1630  H2  TIP3W3996       6.457  -3.138  13.571  1.00  0.00      WT1  H 
+ATOM   1631  OH2 TIP3W4009       8.095  -0.810 -13.917  1.00  0.00      WT1  O 
+ATOM   1632  H1  TIP3W4009       8.750  -0.199 -14.254  1.00  0.00      WT1  H 
+ATOM   1633  H2  TIP3W4009       7.788  -0.409 -13.104  1.00  0.00      WT1  H 
+ATOM   1634  OH2 TIP3W4012      -5.983   2.799 -12.523  1.00  0.00      WT1  O 
+ATOM   1635  H1  TIP3W4012      -5.164   2.799 -12.027  1.00  0.00      WT1  H 
+ATOM   1636  H2  TIP3W4012      -6.583   3.325 -11.994  1.00  0.00      WT1  H 
+ATOM   1637  OH2 TIP3W4015     -10.654  10.951 -13.637  1.00  0.00      WT1  O 
+ATOM   1638  H1  TIP3W4015     -10.857  11.880 -13.529  1.00  0.00      WT1  H 
+ATOM   1639  H2  TIP3W4015      -9.699  10.906 -13.586  1.00  0.00      WT1  H 
+ATOM   1640  OH2 TIP3W4016     -10.916   5.171  -5.860  1.00  0.00      WT1  O 
+ATOM   1641  H1  TIP3W4016     -11.675   5.341  -5.302  1.00  0.00      WT1  H 
+ATOM   1642  H2  TIP3W4016     -10.718   6.018  -6.260  1.00  0.00      WT1  H 
+ATOM   1643  OH2 TIP3W4017      -0.177 -13.448  -3.492  1.00  0.00      WT1  O 
+ATOM   1644  H1  TIP3W4017       0.698 -13.786  -3.685  1.00  0.00      WT1  H 
+ATOM   1645  H2  TIP3W4017      -0.049 -12.508  -3.367  1.00  0.00      WT1  H 
+ATOM   1646  OH2 TIP3W4035     -13.730   2.323   4.261  1.00  0.00      WT1  O 
+ATOM   1647  H1  TIP3W4035     -13.895   2.126   5.183  1.00  0.00      WT1  H 
+ATOM   1648  H2  TIP3W4035     -14.510   2.006   3.805  1.00  0.00      WT1  H 
+ATOM   1649  OH2 TIP3W4036      -7.690 -12.701   1.513  1.00  0.00      WT1  O 
+ATOM   1650  H1  TIP3W4036      -7.125 -13.377   1.138  1.00  0.00      WT1  H 
+ATOM   1651  H2  TIP3W4036      -8.156 -12.334   0.763  1.00  0.00      WT1  H 
+ATOM   1652  OH2 TIP3W4037       4.442 -12.162  10.521  1.00  0.00      WT1  O 
+ATOM   1653  H1  TIP3W4037       4.676 -12.252  11.445  1.00  0.00      WT1  H 
+ATOM   1654  H2  TIP3W4037       5.270 -11.965  10.082  1.00  0.00      WT1  H 
+ATOM   1655  OH2 TIP3W4039      -6.196 -10.055   5.392  1.00  0.00      WT1  O 
+ATOM   1656  H1  TIP3W4039      -6.714 -10.403   4.666  1.00  0.00      WT1  H 
+ATOM   1657  H2  TIP3W4039      -6.175 -10.764   6.034  1.00  0.00      WT1  H 
+ATOM   1658  OH2 TIP3W4055      -7.579   3.501   9.342  1.00  0.00      WT1  O 
+ATOM   1659  H1  TIP3W4055      -7.530   4.448   9.207  1.00  0.00      WT1  H 
+ATOM   1660  H2  TIP3W4055      -8.284   3.386   9.979  1.00  0.00      WT1  H 
+ATOM   1661  OH2 TIP3W4059       3.371  11.142  13.415  1.00  0.00      WT1  O 
+ATOM   1662  H1  TIP3W4059       3.981  11.677  12.907  1.00  0.00      WT1  H 
+ATOM   1663  H2  TIP3W4059       2.535  11.232  12.959  1.00  0.00      WT1  H 
+ATOM   1664  OH2 TIP3W4074     -10.087   3.325  -8.203  1.00  0.00      WT1  O 
+ATOM   1665  H1  TIP3W4074      -9.653   4.051  -7.755  1.00  0.00      WT1  H 
+ATOM   1666  H2  TIP3W4074     -10.918   3.693  -8.506  1.00  0.00      WT1  H 
+ATOM   1667  OH2 TIP3W4076      11.867  -0.205   1.108  1.00  0.00      WT1  O 
+ATOM   1668  H1  TIP3W4076      11.719  -0.070   0.172  1.00  0.00      WT1  H 
+ATOM   1669  H2  TIP3W4076      12.766  -0.530   1.165  1.00  0.00      WT1  H 
+ATOM   1670  OH2 TIP3W4077      -5.083  -3.120  -0.456  1.00  0.00      WT1  O 
+ATOM   1671  H1  TIP3W4077      -4.838  -2.246  -0.154  1.00  0.00      WT1  H 
+ATOM   1672  H2  TIP3W4077      -5.776  -2.966  -1.099  1.00  0.00      WT1  H 
+ATOM   1673  OH2 TIP3W4079     -12.561   6.844   1.479  1.00  0.00      WT1  O 
+ATOM   1674  H1  TIP3W4079     -12.507   7.657   1.982  1.00  0.00      WT1  H 
+ATOM   1675  H2  TIP3W4079     -13.155   6.288   1.984  1.00  0.00      WT1  H 
+ATOM   1676  OH2 TIP3W4081       2.252  -1.707  11.865  1.00  0.00      WT1  O 
+ATOM   1677  H1  TIP3W4081       1.773  -1.080  12.407  1.00  0.00      WT1  H 
+ATOM   1678  H2  TIP3W4081       2.201  -2.530  12.350  1.00  0.00      WT1  H 
+ATOM   1679  OH2 TIP3W4083      -3.495  11.046   2.635  1.00  0.00      WT1  O 
+ATOM   1680  H1  TIP3W4083      -4.154  10.353   2.596  1.00  0.00      WT1  H 
+ATOM   1681  H2  TIP3W4083      -2.658  10.582   2.637  1.00  0.00      WT1  H 
+ATOM   1682  OH2 TIP3W4102      -7.781   7.912   0.381  1.00  0.00      WT1  O 
+ATOM   1683  H1  TIP3W4102      -7.717   8.680   0.948  1.00  0.00      WT1  H 
+ATOM   1684  H2  TIP3W4102      -7.990   8.269  -0.483  1.00  0.00      WT1  H 
+ATOM   1685  OH2 TIP3W4104     -11.230  -6.627   7.674  1.00  0.00      WT1  O 
+ATOM   1686  H1  TIP3W4104     -10.297  -6.413   7.673  1.00  0.00      WT1  H 
+ATOM   1687  H2  TIP3W4104     -11.666  -5.804   7.454  1.00  0.00      WT1  H 
+ATOM   1688  OH2 TIP3W4121     -12.879  -4.996   5.890  1.00  0.00      WT1  O 
+ATOM   1689  H1  TIP3W4121     -11.982  -5.010   5.558  1.00  0.00      WT1  H 
+ATOM   1690  H2  TIP3W4121     -13.424  -4.921   5.107  1.00  0.00      WT1  H 
+ATOM   1691  OH2 TIP3W4138       1.040 -11.408  -0.931  1.00  0.00      WT1  O 
+ATOM   1692  H1  TIP3W4138       1.740 -11.633  -1.544  1.00  0.00      WT1  H 
+ATOM   1693  H2  TIP3W4138       0.934 -12.190  -0.390  1.00  0.00      WT1  H 
+ATOM   1694  OH2 TIP3W4139      11.056  -7.346   2.094  1.00  0.00      WT1  O 
+ATOM   1695  H1  TIP3W4139      10.820  -7.329   3.022  1.00  0.00      WT1  H 
+ATOM   1696  H2  TIP3W4139      11.428  -8.217   1.957  1.00  0.00      WT1  H 
+ATOM   1697  OH2 TIP3W4141       4.408   6.591  -1.786  1.00  0.00      WT1  O 
+ATOM   1698  H1  TIP3W4141       5.232   7.019  -1.553  1.00  0.00      WT1  H 
+ATOM   1699  H2  TIP3W4141       3.766   7.301  -1.807  1.00  0.00      WT1  H 
+ATOM   1700  OH2 TIP3W4143     -11.448   4.304   1.124  1.00  0.00      WT1  O 
+ATOM   1701  H1  TIP3W4143     -11.880   5.146   0.986  1.00  0.00      WT1  H 
+ATOM   1702  H2  TIP3W4143     -10.653   4.519   1.613  1.00  0.00      WT1  H 
+ATOM   1703  OH2 TIP3W4157      -8.870 -11.314  -6.411  1.00  0.00      WT1  O 
+ATOM   1704  H1  TIP3W4157      -8.821 -10.940  -5.531  1.00  0.00      WT1  H 
+ATOM   1705  H2  TIP3W4157      -8.291 -10.763  -6.938  1.00  0.00      WT1  H 
+ATOM   1706  OH2 TIP3W4163       0.925   7.960  -7.885  1.00  0.00      WT1  O 
+ATOM   1707  H1  TIP3W4163       0.813   7.274  -8.544  1.00  0.00      WT1  H 
+ATOM   1708  H2  TIP3W4163       0.036   8.261  -7.698  1.00  0.00      WT1  H 
+ATOM   1709  OH2 TIP3W4179       4.271  -9.948  -7.114  1.00  0.00      WT1  O 
+ATOM   1710  H1  TIP3W4179       5.031 -10.513  -6.981  1.00  0.00      WT1  H 
+ATOM   1711  H2  TIP3W4179       4.593  -9.065  -6.933  1.00  0.00      WT1  H 
+ATOM   1712  OH2 TIP3W4184       6.078  -4.330 -12.877  1.00  0.00      WT1  O 
+ATOM   1713  H1  TIP3W4184       5.296  -4.424 -13.421  1.00  0.00      WT1  H 
+ATOM   1714  H2  TIP3W4184       6.042  -5.073 -12.275  1.00  0.00      WT1  H 
+ATOM   1715  OH2 TIP3W4186       5.453 -10.854   6.965  1.00  0.00      WT1  O 
+ATOM   1716  H1  TIP3W4186       4.864 -11.597   6.836  1.00  0.00      WT1  H 
+ATOM   1717  H2  TIP3W4186       5.781 -10.653   6.089  1.00  0.00      WT1  H 
+ATOM   1718  OH2 TIP3W4202      11.713  -8.039  -6.172  1.00  0.00      WT1  O 
+ATOM   1719  H1  TIP3W4202      11.175  -7.869  -5.399  1.00  0.00      WT1  H 
+ATOM   1720  H2  TIP3W4202      11.946  -8.965  -6.103  1.00  0.00      WT1  H 
+ATOM   1721  OH2 TIP3W4356       9.780  -3.226  11.448  1.00  0.00      WT1  O 
+ATOM   1722  H1  TIP3W4356      10.382  -2.565  11.791  1.00  0.00      WT1  H 
+ATOM   1723  H2  TIP3W4356       9.908  -3.985  12.017  1.00  0.00      WT1  H 
+ATOM   1724  OH2 TIP3W4380      -1.264  11.986   4.563  1.00  0.00      WT1  O 
+ATOM   1725  H1  TIP3W4380      -2.199  11.875   4.731  1.00  0.00      WT1  H 
+ATOM   1726  H2  TIP3W4380      -1.134  12.935   4.544  1.00  0.00      WT1  H 
+ATOM   1727  OH2 TIP3W4394       8.097  -5.309  12.919  1.00  0.00      WT1  O 
+ATOM   1728  H1  TIP3W4394       8.113  -4.489  12.426  1.00  0.00      WT1  H 
+ATOM   1729  H2  TIP3W4394       8.778  -5.846  12.514  1.00  0.00      WT1  H 
+ATOM   1730  OH2 TIP3W4417      -6.582  -8.850   9.620  1.00  0.00      WT1  O 
+ATOM   1731  H1  TIP3W4417      -6.130  -9.519  10.134  1.00  0.00      WT1  H 
+ATOM   1732  H2  TIP3W4417      -7.224  -9.337   9.103  1.00  0.00      WT1  H 
+ATOM   1733  OH2 TIP3W4419       5.534   7.476   5.057  1.00  0.00      WT1  O 
+ATOM   1734  H1  TIP3W4419       5.766   6.568   4.864  1.00  0.00      WT1  H 
+ATOM   1735  H2  TIP3W4419       5.030   7.429   5.869  1.00  0.00      WT1  H 
+ATOM   1736  OH2 TIP3W4455     -11.941  -9.269  -9.800  1.00  0.00      WT1  O 
+ATOM   1737  H1  TIP3W4455     -11.860  -9.780  -8.994  1.00  0.00      WT1  H 
+ATOM   1738  H2  TIP3W4455     -12.619  -9.721 -10.302  1.00  0.00      WT1  H 
+ATOM   1739  OH2 TIP3W4480      13.565  -6.053   1.333  1.00  0.00      WT1  O 
+ATOM   1740  H1  TIP3W4480      13.472  -5.129   1.563  1.00  0.00      WT1  H 
+ATOM   1741  H2  TIP3W4480      12.759  -6.461   1.647  1.00  0.00      WT1  H 
+ATOM   1742  OH2 TIP3W4484       4.193   9.220  -3.826  1.00  0.00      WT1  O 
+ATOM   1743  H1  TIP3W4484       3.981   8.425  -4.315  1.00  0.00      WT1  H 
+ATOM   1744  H2  TIP3W4484       3.538   9.255  -3.129  1.00  0.00      WT1  H 
+ATOM   1745  OH2 TIP3W4501       7.425  -7.179  -4.502  1.00  0.00      WT1  O 
+ATOM   1746  H1  TIP3W4501       7.066  -6.887  -3.664  1.00  0.00      WT1  H 
+ATOM   1747  H2  TIP3W4501       8.243  -6.691  -4.596  1.00  0.00      WT1  H 
+ATOM   1748  OH2 TIP3W4515      -0.068  -3.539  -5.687  1.00  0.00      WT1  O 
+ATOM   1749  H1  TIP3W4515      -0.143  -3.211  -4.791  1.00  0.00      WT1  H 
+ATOM   1750  H2  TIP3W4515       0.874  -3.569  -5.854  1.00  0.00      WT1  H 
+ATOM   1751  OH2 TIP3W4516       6.288  11.187   1.264  1.00  0.00      WT1  O 
+ATOM   1752  H1  TIP3W4516       6.950  10.501   1.348  1.00  0.00      WT1  H 
+ATOM   1753  H2  TIP3W4516       6.438  11.560   0.395  1.00  0.00      WT1  H 
+ATOM   1754  OH2 TIP3W4519       3.724   8.733 -11.119  1.00  0.00      WT1  O 
+ATOM   1755  H1  TIP3W4519       4.231   8.795 -11.929  1.00  0.00      WT1  H 
+ATOM   1756  H2  TIP3W4519       3.846   7.829 -10.828  1.00  0.00      WT1  H 
+ATOM   1757  OH2 TIP3W4523       2.789   9.555   7.046  1.00  0.00      WT1  O 
+ATOM   1758  H1  TIP3W4523       3.262   8.753   7.267  1.00  0.00      WT1  H 
+ATOM   1759  H2  TIP3W4523       2.457   9.877   7.885  1.00  0.00      WT1  H 
+ATOM   1760  OH2 TIP3W4537       6.953   9.750  -3.838  1.00  0.00      WT1  O 
+ATOM   1761  H1  TIP3W4537       6.907   9.734  -4.794  1.00  0.00      WT1  H 
+ATOM   1762  H2  TIP3W4537       6.145   9.323  -3.552  1.00  0.00      WT1  H 
+ATOM   1763  OH2 TIP3W4553       5.065  -8.684 -10.561  1.00  0.00      WT1  O 
+ATOM   1764  H1  TIP3W4553       5.083  -7.815 -10.161  1.00  0.00      WT1  H 
+ATOM   1765  H2  TIP3W4553       5.206  -9.287  -9.831  1.00  0.00      WT1  H 
+ATOM   1766  OH2 TIP3W4559       3.499  -2.182  -3.707  1.00  0.00      WT1  O 
+ATOM   1767  H1  TIP3W4559       2.762  -2.741  -3.463  1.00  0.00      WT1  H 
+ATOM   1768  H2  TIP3W4559       3.368  -1.379  -3.203  1.00  0.00      WT1  H 
+ATOM   1769  OH2 TIP3W4578       9.138 -11.201  -6.197  1.00  0.00      WT1  O 
+ATOM   1770  H1  TIP3W4578       9.933 -11.735  -6.176  1.00  0.00      WT1  H 
+ATOM   1771  H2  TIP3W4578       9.388 -10.381  -5.772  1.00  0.00      WT1  H 
+ATOM   1772  OH2 TIP3W4582       7.802 -13.913  -4.551  1.00  0.00      WT1  O 
+ATOM   1773  H1  TIP3W4582       7.806 -13.324  -5.306  1.00  0.00      WT1  H 
+ATOM   1774  H2  TIP3W4582       6.930 -13.810  -4.171  1.00  0.00      WT1  H 
+ATOM   1775  OH2 TIP3W4588      -7.611   0.866 -13.862  1.00  0.00      WT1  O 
+ATOM   1776  H1  TIP3W4588      -7.116   1.493 -13.335  1.00  0.00      WT1  H 
+ATOM   1777  H2  TIP3W4588      -7.837   0.164 -13.252  1.00  0.00      WT1  H 
+ATOM   1778  OH2 TIP3W4606     -13.806   6.288 -11.934  1.00  0.00      WT1  O 
+ATOM   1779  H1  TIP3W4606     -13.794   6.171 -12.884  1.00  0.00      WT1  H 
+ATOM   1780  H2  TIP3W4606     -14.128   7.180 -11.806  1.00  0.00      WT1  H 
+ATOM   1781  OH2 TIP3W4625     -13.491  -8.046   6.980  1.00  0.00      WT1  O 
+ATOM   1782  H1  TIP3W4625     -13.622  -7.861   6.050  1.00  0.00      WT1  H 
+ATOM   1783  H2  TIP3W4625     -12.571  -7.835   7.139  1.00  0.00      WT1  H 
+ATOM   1784  OH2 TIP3W4626      -4.760   7.292   0.710  1.00  0.00      WT1  O 
+ATOM   1785  H1  TIP3W4626      -4.522   7.700   1.542  1.00  0.00      WT1  H 
+ATOM   1786  H2  TIP3W4626      -5.643   7.614   0.528  1.00  0.00      WT1  H 
+ATOM   1787  OH2 TIP3W4649     -12.483 -10.268   8.796  1.00  0.00      WT1  O 
+ATOM   1788  H1  TIP3W4649     -12.437 -10.024   7.871  1.00  0.00      WT1  H 
+ATOM   1789  H2  TIP3W4649     -11.882  -9.664   9.233  1.00  0.00      WT1  H 
+ATOM   1790  OH2 TIP3W4663       2.462  -8.167  -3.499  1.00  0.00      WT1  O 
+ATOM   1791  H1  TIP3W4663       2.792  -8.568  -2.695  1.00  0.00      WT1  H 
+ATOM   1792  H2  TIP3W4663       2.754  -8.754  -4.197  1.00  0.00      WT1  H 
+ATOM   1793  OH2 TIP3W4797       8.992  -1.790  -2.872  1.00  0.00      WT1  O 
+ATOM   1794  H1  TIP3W4797       8.404  -1.346  -3.483  1.00  0.00      WT1  H 
+ATOM   1795  H2  TIP3W4797       8.849  -2.722  -3.037  1.00  0.00      WT1  H 
+ATOM   1796  OH2 TIP3W4798      11.403  -6.624 -11.702  1.00  0.00      WT1  O 
+ATOM   1797  H1  TIP3W4798      10.517  -6.275 -11.601  1.00  0.00      WT1  H 
+ATOM   1798  H2  TIP3W4798      11.974  -5.864 -11.596  1.00  0.00      WT1  H 
+ATOM   1799  OH2 TIP3W4809       4.024  -5.612  11.690  1.00  0.00      WT1  O 
+ATOM   1800  H1  TIP3W4809       4.111  -5.000  10.960  1.00  0.00      WT1  H 
+ATOM   1801  H2  TIP3W4809       4.906  -5.961  11.818  1.00  0.00      WT1  H 
+ATOM   1802  OH2 TIP3W4815       7.569  -5.206  -8.412  1.00  0.00      WT1  O 
+ATOM   1803  H1  TIP3W4815       7.438  -4.891  -7.518  1.00  0.00      WT1  H 
+ATOM   1804  H2  TIP3W4815       8.519  -5.226  -8.523  1.00  0.00      WT1  H 
+ATOM   1805  OH2 TIP3W4835      11.603  -4.160  -1.362  1.00  0.00      WT1  O 
+ATOM   1806  H1  TIP3W4835      10.692  -4.028  -1.626  1.00  0.00      WT1  H 
+ATOM   1807  H2  TIP3W4835      11.896  -4.911  -1.878  1.00  0.00      WT1  H 
+ATOM   1808  OH2 TIP3W4837      10.887  -5.726  12.637  1.00  0.00      WT1  O 
+ATOM   1809  H1  TIP3W4837      11.591  -5.119  12.408  1.00  0.00      WT1  H 
+ATOM   1810  H2  TIP3W4837      11.320  -6.420  13.134  1.00  0.00      WT1  H 
+ATOM   1811  OH2 TIP3W4849      -0.043  -7.282  -3.050  1.00  0.00      WT1  O 
+ATOM   1812  H1  TIP3W4849       0.031  -6.376  -3.351  1.00  0.00      WT1  H 
+ATOM   1813  H2  TIP3W4849       0.764  -7.701  -3.349  1.00  0.00      WT1  H 
+ATOM   1814  OH2 TIP3W4855       3.194   2.927 -12.021  1.00  0.00      WT1  O 
+ATOM   1815  H1  TIP3W4855       3.534   2.192 -11.511  1.00  0.00      WT1  H 
+ATOM   1816  H2  TIP3W4855       3.078   2.574 -12.904  1.00  0.00      WT1  H 
+ATOM   1817  OH2 TIP3W4856       0.903  -4.787   6.495  1.00  0.00      WT1  O 
+ATOM   1818  H1  TIP3W4856       1.238  -4.326   5.726  1.00  0.00      WT1  H 
+ATOM   1819  H2  TIP3W4856       1.252  -4.296   7.239  1.00  0.00      WT1  H 
+ATOM   1820  OH2 TIP3W4857      -0.752  -5.733   0.183  1.00  0.00      WT1  O 
+ATOM   1821  H1  TIP3W4857      -0.236  -5.915  -0.602  1.00  0.00      WT1  H 
+ATOM   1822  H2  TIP3W4857      -1.570  -5.363  -0.147  1.00  0.00      WT1  H 
+ATOM   1823  OH2 TIP3W4899       0.193   3.965   4.617  1.00  0.00      WT1  O 
+ATOM   1824  H1  TIP3W4899       0.540   3.716   3.760  1.00  0.00      WT1  H 
+ATOM   1825  H2  TIP3W4899      -0.692   4.279   4.435  1.00  0.00      WT1  H 
+ATOM   1826  OH2 TIP3W4916      -9.434  -1.409  11.661  1.00  0.00      WT1  O 
+ATOM   1827  H1  TIP3W4916      -8.755  -0.930  12.134  1.00  0.00      WT1  H 
+ATOM   1828  H2  TIP3W4916     -10.132  -0.768  11.526  1.00  0.00      WT1  H 
+ATOM   1829  OH2 TIP3W4937       6.125   9.986   8.578  1.00  0.00      WT1  O 
+ATOM   1830  H1  TIP3W4937       7.021   9.683   8.431  1.00  0.00      WT1  H 
+ATOM   1831  H2  TIP3W4937       6.127  10.895   8.277  1.00  0.00      WT1  H 
+ATOM   1832  OH2 TIP3W4941     -12.902  -3.661  13.478  1.00  0.00      WT1  O 
+ATOM   1833  H1  TIP3W4941     -12.352  -4.439  13.576  1.00  0.00      WT1  H 
+ATOM   1834  H2  TIP3W4941     -12.286  -2.929  13.486  1.00  0.00      WT1  H 
+ATOM   1835  OH2 TIP3W4944       4.740  11.484  -7.303  1.00  0.00      WT1  O 
+ATOM   1836  H1  TIP3W4944       4.195  10.780  -7.654  1.00  0.00      WT1  H 
+ATOM   1837  H2  TIP3W4944       5.621  11.287  -7.622  1.00  0.00      WT1  H 
+ATOM   1838  OH2 TIP3W4963       6.740   0.061  -6.929  1.00  0.00      WT1  O 
+ATOM   1839  H1  TIP3W4963       7.010   0.966  -6.775  1.00  0.00      WT1  H 
+ATOM   1840  H2  TIP3W4963       5.922   0.134  -7.421  1.00  0.00      WT1  H 
+ATOM   1841  OH2 TIP3W4978      12.247   3.559  -9.390  1.00  0.00      WT1  O 
+ATOM   1842  H1  TIP3W4978      11.387   3.208  -9.160  1.00  0.00      WT1  H 
+ATOM   1843  H2  TIP3W4978      12.253   3.574 -10.347  1.00  0.00      WT1  H 
+ATOM   1844  OH2 TIP3W4981       1.200   1.286   3.063  1.00  0.00      WT1  O 
+ATOM   1845  H1  TIP3W4981       0.550   1.113   3.744  1.00  0.00      WT1  H 
+ATOM   1846  H2  TIP3W4981       0.725   1.786   2.399  1.00  0.00      WT1  H 
+ATOM   1847  OH2 TIP3W4983      10.601   4.654  12.385  1.00  0.00      WT1  O 
+ATOM   1848  H1  TIP3W4983       9.942   4.128  12.837  1.00  0.00      WT1  H 
+ATOM   1849  H2  TIP3W4983      11.430   4.216  12.576  1.00  0.00      WT1  H 
+ATOM   1850  OH2 TIP3W4999      -8.428   8.692   7.177  1.00  0.00      WT1  O 
+ATOM   1851  H1  TIP3W4999      -7.854   8.459   7.906  1.00  0.00      WT1  H 
+ATOM   1852  H2  TIP3W4999      -8.652   9.610   7.330  1.00  0.00      WT1  H 
+ATOM   1853  OH2 TIP3W5009       2.321  -3.354 -12.512  1.00  0.00      WT1  O 
+ATOM   1854  H1  TIP3W5009       1.409  -3.548 -12.297  1.00  0.00      WT1  H 
+ATOM   1855  H2  TIP3W5009       2.772  -4.194 -12.426  1.00  0.00      WT1  H 
+ATOM   1856  OH2 TIP3W5234       7.844  -0.404  -0.853  1.00  0.00      WT1  O 
+ATOM   1857  H1  TIP3W5234       7.210  -0.052  -1.478  1.00  0.00      WT1  H 
+ATOM   1858  H2  TIP3W5234       8.430  -0.944  -1.384  1.00  0.00      WT1  H 
+ATOM   1859  OH2 TIP3W5320       9.792   0.684  12.242  1.00  0.00      WT1  O 
+ATOM   1860  H1  TIP3W5320       9.336   1.475  12.527  1.00  0.00      WT1  H 
+ATOM   1861  H2  TIP3W5320      10.129   0.900  11.373  1.00  0.00      WT1  H 
+ATOM   1862  OH2 TIP3W5341      -2.126   5.609  12.023  1.00  0.00      WT1  O 
+ATOM   1863  H1  TIP3W5341      -1.837   5.292  12.879  1.00  0.00      WT1  H 
+ATOM   1864  H2  TIP3W5341      -2.645   4.889  11.664  1.00  0.00      WT1  H 
+ATOM   1865  OH2 TIP3W5355      -2.792   5.390  -0.618  1.00  0.00      WT1  O 
+ATOM   1866  H1  TIP3W5355      -2.865   5.349  -1.572  1.00  0.00      WT1  H 
+ATOM   1867  H2  TIP3W5355      -3.224   6.210  -0.379  1.00  0.00      WT1  H 
+ATOM   1868  OH2 TIP3W5356       7.182  10.765  -8.484  1.00  0.00      WT1  O 
+ATOM   1869  H1  TIP3W5356       7.720  10.875  -9.268  1.00  0.00      WT1  H 
+ATOM   1870  H2  TIP3W5356       7.633  10.090  -7.977  1.00  0.00      WT1  H 
+ATOM   1871  OH2 TIP3W5366       8.378 -13.856  12.435  1.00  0.00      WT1  O 
+ATOM   1872  H1  TIP3W5366       8.163 -14.293  13.260  1.00  0.00      WT1  H 
+ATOM   1873  H2  TIP3W5366       8.029 -12.970  12.535  1.00  0.00      WT1  H 
+ATOM   1874  OH2 TIP3W5385       6.849  -0.177  -3.904  1.00  0.00      WT1  O 
+ATOM   1875  H1  TIP3W5385       6.539  -0.480  -4.758  1.00  0.00      WT1  H 
+ATOM   1876  H2  TIP3W5385       6.826   0.778  -3.965  1.00  0.00      WT1  H 
+ATOM   1877  OH2 TIP3W5393      11.159  10.385  -6.668  1.00  0.00      WT1  O 
+ATOM   1878  H1  TIP3W5393      10.398  10.062  -6.186  1.00  0.00      WT1  H 
+ATOM   1879  H2  TIP3W5393      10.813  10.635  -7.525  1.00  0.00      WT1  H 
+ATOM   1880  OH2 TIP3W5403      -7.812  -5.052 -12.707  1.00  0.00      WT1  O 
+ATOM   1881  H1  TIP3W5403      -7.907  -5.498 -11.865  1.00  0.00      WT1  H 
+ATOM   1882  H2  TIP3W5403      -7.291  -5.654 -13.239  1.00  0.00      WT1  H 
+ATOM   1883  OH2 TIP3W5404      10.156  -3.096   2.005  1.00  0.00      WT1  O 
+ATOM   1884  H1  TIP3W5404       9.885  -3.414   2.866  1.00  0.00      WT1  H 
+ATOM   1885  H2  TIP3W5404       9.725  -2.246   1.917  1.00  0.00      WT1  H 
+ATOM   1886  OH2 TIP3W5418       9.597   7.255  12.070  1.00  0.00      WT1  O 
+ATOM   1887  H1  TIP3W5418      10.127   6.484  11.866  1.00  0.00      WT1  H 
+ATOM   1888  H2  TIP3W5418      10.002   7.964  11.571  1.00  0.00      WT1  H 
+ATOM   1889  OH2 TIP3W5421       1.512 -14.076  -6.560  1.00  0.00      WT1  O 
+ATOM   1890  H1  TIP3W5421       2.421 -13.776  -6.558  1.00  0.00      WT1  H 
+ATOM   1891  H2  TIP3W5421       1.004 -13.300  -6.798  1.00  0.00      WT1  H 
+ATOM   1892  OH2 TIP3W5463     -11.070  -3.680  -3.188  1.00  0.00      WT1  O 
+ATOM   1893  H1  TIP3W5463     -11.935  -4.036  -3.394  1.00  0.00      WT1  H 
+ATOM   1894  H2  TIP3W5463     -10.707  -3.427  -4.037  1.00  0.00      WT1  H 
+ATOM   1895  OH2 TIP3W5723      -3.878  -8.670   5.903  1.00  0.00      WT1  O 
+ATOM   1896  H1  TIP3W5723      -3.244  -9.310   5.579  1.00  0.00      WT1  H 
+ATOM   1897  H2  TIP3W5723      -4.731  -9.073   5.739  1.00  0.00      WT1  H 
+ATOM   1898  OH2 TIP3W5782      -3.261  -5.661  11.348  1.00  0.00      WT1  O 
+ATOM   1899  H1  TIP3W5782      -3.884  -5.868  10.652  1.00  0.00      WT1  H 
+ATOM   1900  H2  TIP3W5782      -3.116  -6.495  11.796  1.00  0.00      WT1  H 
+ATOM   1901  OH2 TIP3W5804       7.801   9.468 -11.193  1.00  0.00      WT1  O 
+ATOM   1902  H1  TIP3W5804       7.295   9.948 -11.849  1.00  0.00      WT1  H 
+ATOM   1903  H2  TIP3W5804       8.295   8.822 -11.697  1.00  0.00      WT1  H 
+ATOM   1904  OH2 TIP3W5827      11.626   5.218   9.536  1.00  0.00      WT1  O 
+ATOM   1905  H1  TIP3W5827      11.308   4.367   9.836  1.00  0.00      WT1  H 
+ATOM   1906  H2  TIP3W5827      12.340   5.433  10.137  1.00  0.00      WT1  H 
+ATOM   1907  OH2 TIP3W5899       8.940 -10.210   2.079  1.00  0.00      WT1  O 
+ATOM   1908  H1  TIP3W5899       9.451 -10.039   2.870  1.00  0.00      WT1  H 
+ATOM   1909  H2  TIP3W5899       8.488 -11.034   2.259  1.00  0.00      WT1  H 
+ATOM   1910  OH2 TIP3W5901      -7.916  -0.921 -11.300  1.00  0.00      WT1  O 
+ATOM   1911  H1  TIP3W5901      -8.293  -0.097 -10.994  1.00  0.00      WT1  H 
+ATOM   1912  H2  TIP3W5901      -7.516  -1.307 -10.521  1.00  0.00      WT1  H 
+ATOM   1913  OH2 TIP3W5913      -8.233   9.643  13.807  1.00  0.00      WT1  O 
+ATOM   1914  H1  TIP3W5913      -7.300   9.691  14.014  1.00  0.00      WT1  H 
+ATOM   1915  H2  TIP3W5913      -8.264   9.547  12.855  1.00  0.00      WT1  H 
+ATOM   1916  OH2 TIP3W6158      -7.025  -2.616  -2.374  1.00  0.00      WT1  O 
+ATOM   1917  H1  TIP3W6158      -6.630  -2.698  -3.242  1.00  0.00      WT1  H 
+ATOM   1918  H2  TIP3W6158      -7.593  -1.848  -2.441  1.00  0.00      WT1  H 
+ATOM   1919  OH2 TIP3W6240       4.914  -6.657  -7.783  1.00  0.00      WT1  O 
+ATOM   1920  H1  TIP3W6240       4.130  -6.328  -8.223  1.00  0.00      WT1  H 
+ATOM   1921  H2  TIP3W6240       5.319  -5.879  -7.399  1.00  0.00      WT1  H 
+ATOM   1922  OH2 TIP3W6300     -12.881  -0.345  -4.029  1.00  0.00      WT1  O 
+ATOM   1923  H1  TIP3W6300     -12.162  -0.298  -4.659  1.00  0.00      WT1  H 
+ATOM   1924  H2  TIP3W6300     -13.201   0.555  -3.963  1.00  0.00      WT1  H 
+ATOM   1925  OH2 TIP3W6325      -0.255   5.491   0.227  1.00  0.00      WT1  O 
+ATOM   1926  H1  TIP3W6325       0.050   6.327   0.581  1.00  0.00      WT1  H 
+ATOM   1927  H2  TIP3W6325      -1.172   5.645   0.003  1.00  0.00      WT1  H 
+ATOM   1928  OH2 TIP3W6583     -10.037   3.484   3.497  1.00  0.00      WT1  O 
+ATOM   1929  H1  TIP3W6583      -9.336   3.212   4.090  1.00  0.00      WT1  H 
+ATOM   1930  H2  TIP3W6583      -9.687   3.324   2.621  1.00  0.00      WT1  H 
+ATOM   1931  OH2 TIP3W6671      -8.549  -2.412   9.058  1.00  0.00      WT1  O 
+ATOM   1932  H1  TIP3W6671      -8.747  -1.878   9.827  1.00  0.00      WT1  H 
+ATOM   1933  H2  TIP3W6671      -7.951  -3.086   9.381  1.00  0.00      WT1  H 
+ATOM   1934  OH2 TIP3W6684      10.303   0.208 -10.341  1.00  0.00      WT1  O 
+ATOM   1935  H1  TIP3W6684       9.488   0.091  -9.852  1.00  0.00      WT1  H 
+ATOM   1936  H2  TIP3W6684      10.499  -0.661 -10.693  1.00  0.00      WT1  H 
+ATOM   1937  OH2 TIP3W6726       4.939   7.139 -13.834  1.00  0.00      WT1  O 
+ATOM   1938  H1  TIP3W6726       4.084   7.535 -13.998  1.00  0.00      WT1  H 
+ATOM   1939  H2  TIP3W6726       4.839   6.690 -12.994  1.00  0.00      WT1  H 
+ATOM   1940  OH2 TIP3W7058      -7.822   2.269   4.916  1.00  0.00      WT1  O 
+ATOM   1941  H1  TIP3W7058      -7.489   1.715   4.210  1.00  0.00      WT1  H 
+ATOM   1942  H2  TIP3W7058      -7.385   3.111   4.786  1.00  0.00      WT1  H 
+ATOM   1943  OH2 TIP3W7141       8.015   2.447   2.242  1.00  0.00      WT1  O 
+ATOM   1944  H1  TIP3W7141       8.568   1.669   2.166  1.00  0.00      WT1  H 
+ATOM   1945  H2  TIP3W7141       7.140   2.102   2.419  1.00  0.00      WT1  H 
+ATOM   1946  OH2 TIP3W7222      -8.824  -8.232  12.302  1.00  0.00      WT1  O 
+ATOM   1947  H1  TIP3W7222      -7.959  -8.481  11.975  1.00  0.00      WT1  H 
+ATOM   1948  H2  TIP3W7222      -8.865  -7.285  12.174  1.00  0.00      WT1  H 
+ATOM   1949  OH2 TIP3W7295      -6.982  -0.032  11.442  1.00  0.00      WT1  O 
+ATOM   1950  H1  TIP3W7295      -6.645  -0.801  11.902  1.00  0.00      WT1  H 
+ATOM   1951  H2  TIP3W7295      -7.240   0.571  12.139  1.00  0.00      WT1  H 
+ATOM   1952  OH2 TIP3W7479     -13.921  -3.446  -7.491  1.00  0.00      WT1  O 
+ATOM   1953  H1  TIP3W7479     -14.600  -3.547  -6.824  1.00  0.00      WT1  H 
+ATOM   1954  H2  TIP3W7479     -13.612  -2.546  -7.384  1.00  0.00      WT1  H 
+ATOM   1955  OH2 TIP3W7510      11.837  -8.888   6.624  1.00  0.00      WT1  O 
+ATOM   1956  H1  TIP3W7510      11.465  -9.640   6.162  1.00  0.00      WT1  H 
+ATOM   1957  H2  TIP3W7510      12.737  -9.149   6.821  1.00  0.00      WT1  H 
+ATOM   1958  OH2 TIP3W7563      -6.965   7.575  -7.316  1.00  0.00      WT1  O 
+ATOM   1959  H1  TIP3W7563      -6.159   7.949  -6.961  1.00  0.00      WT1  H 
+ATOM   1960  H2  TIP3W7563      -7.619   7.721  -6.633  1.00  0.00      WT1  H 
+ATOM   1961  OH2 TIP3W7568     -13.857  -0.606  -7.228  1.00  0.00      WT1  O 
+ATOM   1962  H1  TIP3W7568     -14.264   0.258  -7.294  1.00  0.00      WT1  H 
+ATOM   1963  H2  TIP3W7568     -13.226  -0.520  -6.513  1.00  0.00      WT1  H 
+ATOM   1964  OH2 TIP3W7605       3.436   7.302  -6.006  1.00  0.00      WT1  O 
+ATOM   1965  H1  TIP3W7605       2.601   7.080  -6.416  1.00  0.00      WT1  H 
+ATOM   1966  H2  TIP3W7605       3.768   8.039  -6.518  1.00  0.00      WT1  H 
+ATOM   1967  OH2 TIP3W7630       0.437  -0.610  -7.350  1.00  0.00      WT1  O 
+ATOM   1968  H1  TIP3W7630       0.508  -0.672  -6.397  1.00  0.00      WT1  H 
+ATOM   1969  H2  TIP3W7630       1.339  -0.505  -7.651  1.00  0.00      WT1  H 
+ATOM   1970  OH2 TIP3W7631      -2.051   9.757  -2.587  1.00  0.00      WT1  O 
+ATOM   1971  H1  TIP3W7631      -1.902   9.698  -1.644  1.00  0.00      WT1  H 
+ATOM   1972  H2  TIP3W7631      -1.798  10.652  -2.815  1.00  0.00      WT1  H 
+ATOM   1973  OH2 TIP3W7647     -11.520   9.852   4.902  1.00  0.00      WT1  O 
+ATOM   1974  H1  TIP3W7647     -12.388   9.845   4.499  1.00  0.00      WT1  H 
+ATOM   1975  H2  TIP3W7647     -11.585  10.502   5.601  1.00  0.00      WT1  H 
+ATOM   1976  OH2 TIP3W7650       7.686   1.465 -11.979  1.00  0.00      WT1  O 
+ATOM   1977  H1  TIP3W7650       7.779   0.880 -11.227  1.00  0.00      WT1  H 
+ATOM   1978  H2  TIP3W7650       6.746   1.632 -12.038  1.00  0.00      WT1  H 
+ATOM   1979  OH2 TIP3W7707       4.429  -3.158  -8.354  1.00  0.00      WT1  O 
+ATOM   1980  H1  TIP3W7707       5.060  -3.697  -7.877  1.00  0.00      WT1  H 
+ATOM   1981  H2  TIP3W7707       4.042  -3.754  -8.996  1.00  0.00      WT1  H 
+ATOM   1982  OH2 TIP3W7739       9.140  10.844  13.437  1.00  0.00      WT1  O 
+ATOM   1983  H1  TIP3W7739       9.950  10.676  12.955  1.00  0.00      WT1  H 
+ATOM   1984  H2  TIP3W7739       9.431  11.183  14.284  1.00  0.00      WT1  H 
+ATOM   1985  OH2 TIP3W7945      -0.280  -3.748 -11.976  1.00  0.00      WT1  O 
+ATOM   1986  H1  TIP3W7945      -0.291  -3.653 -11.024  1.00  0.00      WT1  H 
+ATOM   1987  H2  TIP3W7945      -1.035  -4.305 -12.171  1.00  0.00      WT1  H 
+ATOM   1988  OH2 TIP3W7985      -8.526  -7.657  -5.141  1.00  0.00      WT1  O 
+ATOM   1989  H1  TIP3W7985      -9.256  -8.267  -5.043  1.00  0.00      WT1  H 
+ATOM   1990  H2  TIP3W7985      -7.744  -8.203  -5.056  1.00  0.00      WT1  H 
+ATOM   1991  OH2 TIP3W8023     -10.183   9.192  10.633  1.00  0.00      WT1  O 
+ATOM   1992  H1  TIP3W8023     -10.768   9.477  11.336  1.00  0.00      WT1  H 
+ATOM   1993  H2  TIP3W8023     -10.469   8.302  10.429  1.00  0.00      WT1  H 
+ATOM   1994  OH2 TIP3W8024     -12.472  10.953  -2.652  1.00  0.00      WT1  O 
+ATOM   1995  H1  TIP3W8024     -13.220  11.549  -2.686  1.00  0.00      WT1  H 
+ATOM   1996  H2  TIP3W8024     -12.005  11.198  -1.854  1.00  0.00      WT1  H 
+ATOM   1997  OH2 TIP3W8029      -5.234  -8.019  -7.609  1.00  0.00      WT1  O 
+ATOM   1998  H1  TIP3W8029      -6.151  -8.291  -7.571  1.00  0.00      WT1  H 
+ATOM   1999  H2  TIP3W8029      -4.791  -8.733  -8.067  1.00  0.00      WT1  H 
+ATOM   2000  OH2 TIP3W8046     -10.247  -9.758   2.087  1.00  0.00      WT1  O 
+ATOM   2001  H1  TIP3W8046     -10.696 -10.388   2.651  1.00  0.00      WT1  H 
+ATOM   2002  H2  TIP3W8046     -10.839  -9.007   2.046  1.00  0.00      WT1  H 
+ATOM   2003  OH2 TIP3W8064       1.200   4.816 -12.924  1.00  0.00      WT1  O 
+ATOM   2004  H1  TIP3W8064       1.731   4.066 -13.191  1.00  0.00      WT1  H 
+ATOM   2005  H2  TIP3W8064       1.734   5.579 -13.146  1.00  0.00      WT1  H 
+ATOM   2006  OH2 TIP3W8068       7.325 -12.257   2.070  1.00  0.00      WT1  O 
+ATOM   2007  H1  TIP3W8068       6.800 -12.409   1.284  1.00  0.00      WT1  H 
+ATOM   2008  H2  TIP3W8068       6.698 -12.309   2.791  1.00  0.00      WT1  H 
+ATOM   2009  OH2 TIP3W8174      -5.190 -12.233 -11.067  1.00  0.00      WT1  O 
+ATOM   2010  H1  TIP3W8174      -6.099 -12.384 -11.325  1.00  0.00      WT1  H 
+ATOM   2011  H2  TIP3W8174      -4.673 -12.673 -11.742  1.00  0.00      WT1  H 
+ATOM   2012  OH2 TIP3W8364       9.782  -9.056 -13.953  1.00  0.00      WT1  O 
+ATOM   2013  H1  TIP3W8364      10.238  -9.073 -13.111  1.00  0.00      WT1  H 
+ATOM   2014  H2  TIP3W8364       9.060  -8.441 -13.822  1.00  0.00      WT1  H 
+ATOM   2015  OH2 TIP3W8370      10.829  -2.284 -12.136  1.00  0.00      WT1  O 
+ATOM   2016  H1  TIP3W8370      11.441  -2.978 -12.377  1.00  0.00      WT1  H 
+ATOM   2017  H2  TIP3W8370      10.432  -2.015 -12.964  1.00  0.00      WT1  H 
+ATOM   2018  OH2 TIP3W8403     -10.687   8.569 -10.509  1.00  0.00      WT1  O 
+ATOM   2019  H1  TIP3W8403     -10.856   8.134 -11.345  1.00  0.00      WT1  H 
+ATOM   2020  H2  TIP3W8403      -9.815   8.266 -10.254  1.00  0.00      WT1  H 
+ATOM   2021  OH2 TIP3W8408     -13.679  -0.423 -13.831  1.00  0.00      WT1  O 
+ATOM   2022  H1  TIP3W8408     -14.496   0.002 -13.568  1.00  0.00      WT1  H 
+ATOM   2023  H2  TIP3W8408     -13.353  -0.834 -13.030  1.00  0.00      WT1  H 
+ATOM   2024  OH2 TIP3W8411       5.840  -5.659 -10.563  1.00  0.00      WT1  O 
+ATOM   2025  H1  TIP3W8411       4.949  -5.371 -10.363  1.00  0.00      WT1  H 
+ATOM   2026  H2  TIP3W8411       6.367  -5.331  -9.834  1.00  0.00      WT1  H 
+ATOM   2027  OH2 TIP3W8425     -10.556 -11.490  12.874  1.00  0.00      WT1  O 
+ATOM   2028  H1  TIP3W8425     -11.366 -10.989  12.785  1.00  0.00      WT1  H 
+ATOM   2029  H2  TIP3W8425     -10.547 -12.070  12.113  1.00  0.00      WT1  H 
+ATOM   2030  OH2 TIP3W8441      -3.539   6.197  -9.620  1.00  0.00      WT1  O 
+ATOM   2031  H1  TIP3W8441      -3.096   6.504  -8.828  1.00  0.00      WT1  H 
+ATOM   2032  H2  TIP3W8441      -3.084   6.640 -10.336  1.00  0.00      WT1  H 
+ATOM   2033  OH2 TIP3W8448      -9.880   8.327   3.027  1.00  0.00      WT1  O 
+ATOM   2034  H1  TIP3W8448      -9.294   8.993   2.667  1.00  0.00      WT1  H 
+ATOM   2035  H2  TIP3W8448     -10.262   8.739   3.803  1.00  0.00      WT1  H 
+ATOM   2036  OH2 TIP3W8466     -11.053  10.971   2.027  1.00  0.00      WT1  O 
+ATOM   2037  H1  TIP3W8466     -10.422  11.672   1.866  1.00  0.00      WT1  H 
+ATOM   2038  H2  TIP3W8466     -11.027  10.837   2.974  1.00  0.00      WT1  H 
+ATOM   2039  OH2 TIP3W8468       9.029  -0.071   1.555  1.00  0.00      WT1  O 
+ATOM   2040  H1  TIP3W8468       8.867  -0.121   0.613  1.00  0.00      WT1  H 
+ATOM   2041  H2  TIP3W8468       9.980   0.003   1.632  1.00  0.00      WT1  H 
+ATOM   2042  OH2 TIP3W8491      -3.575  -2.351  10.817  1.00  0.00      WT1  O 
+ATOM   2043  H1  TIP3W8491      -4.110  -3.096  10.541  1.00  0.00      WT1  H 
+ATOM   2044  H2  TIP3W8491      -2.710  -2.726  10.984  1.00  0.00      WT1  H 
+ATOM   2045  OH2 TIP3W8528     -12.271   3.336   9.378  1.00  0.00      WT1  O 
+ATOM   2046  H1  TIP3W8528     -11.744   2.729   9.899  1.00  0.00      WT1  H 
+ATOM   2047  H2  TIP3W8528     -12.272   2.959   8.498  1.00  0.00      WT1  H 
+ATOM   2048  OH2 TIP3W8534      11.807  10.492  -2.158  1.00  0.00      WT1  O 
+ATOM   2049  H1  TIP3W8534      12.337   9.773  -1.814  1.00  0.00      WT1  H 
+ATOM   2050  H2  TIP3W8534      11.056  10.063  -2.568  1.00  0.00      WT1  H 
+ATOM   2051  OH2 TIP3W8536       9.356  -5.345   1.031  1.00  0.00      WT1  O 
+ATOM   2052  H1  TIP3W8536       9.576  -4.450   1.291  1.00  0.00      WT1  H 
+ATOM   2053  H2  TIP3W8536      10.057  -5.881   1.401  1.00  0.00      WT1  H 
+ATOM   2054  OH2 TIP3W8548      -2.151   9.991 -11.853  1.00  0.00      WT1  O 
+ATOM   2055  H1  TIP3W8548      -1.934   9.938 -10.922  1.00  0.00      WT1  H 
+ATOM   2056  H2  TIP3W8548      -1.655  10.745 -12.172  1.00  0.00      WT1  H 
+ATOM   2057  OH2 TIP3W8549      12.961  -9.938  -9.391  1.00  0.00      WT1  O 
+ATOM   2058  H1  TIP3W8549      12.033  -9.768  -9.556  1.00  0.00      WT1  H 
+ATOM   2059  H2  TIP3W8549      12.995 -10.861  -9.141  1.00  0.00      WT1  H 
+ATOM   2060  OH2 TIP3W8555      -8.729   3.596  12.316  1.00  0.00      WT1  O 
+ATOM   2061  H1  TIP3W8555      -7.780   3.584  12.439  1.00  0.00      WT1  H 
+ATOM   2062  H2  TIP3W8555      -9.085   3.344  13.168  1.00  0.00      WT1  H 
+ATOM   2063  OH2 TIP3W8556     -11.332   0.662   4.428  1.00  0.00      WT1  O 
+ATOM   2064  H1  TIP3W8556     -12.116   1.206   4.356  1.00  0.00      WT1  H 
+ATOM   2065  H2  TIP3W8556     -11.008   0.824   5.315  1.00  0.00      WT1  H 
+ATOM   2066  OH2 TIP3W8558      11.811 -12.673 -12.504  1.00  0.00      WT1  O 
+ATOM   2067  H1  TIP3W8558      11.507 -11.945 -13.046  1.00  0.00      WT1  H 
+ATOM   2068  H2  TIP3W8558      11.013 -13.038 -12.122  1.00  0.00      WT1  H 
+ATOM   2069  OH2 TIP3W8574      -6.801  -3.038  -5.359  1.00  0.00      WT1  O 
+ATOM   2070  H1  TIP3W8574      -6.535  -3.910  -5.651  1.00  0.00      WT1  H 
+ATOM   2071  H2  TIP3W8574      -7.630  -2.878  -5.809  1.00  0.00      WT1  H 
+ATOM   2072  OH2 TIP3W8780     -10.140  -8.642   9.718  1.00  0.00      WT1  O 
+ATOM   2073  H1  TIP3W8780     -10.328  -7.925   9.113  1.00  0.00      WT1  H 
+ATOM   2074  H2  TIP3W8780     -10.287  -8.269  10.587  1.00  0.00      WT1  H 
+ATOM   2075  OH2 TIP3W8801     -11.653   1.528   0.892  1.00  0.00      WT1  O 
+ATOM   2076  H1  TIP3W8801     -11.792   2.435   1.165  1.00  0.00      WT1  H 
+ATOM   2077  H2  TIP3W8801     -10.767   1.321   1.187  1.00  0.00      WT1  H 
+ATOM   2078  OH2 TIP3W8822      13.565  -6.598  -1.506  1.00  0.00      WT1  O 
+ATOM   2079  H1  TIP3W8822      13.512  -7.543  -1.359  1.00  0.00      WT1  H 
+ATOM   2080  H2  TIP3W8822      13.599  -6.220  -0.627  1.00  0.00      WT1  H 
+ATOM   2081  OH2 TIP3W8829     -13.546  -4.913  -3.644  1.00  0.00      WT1  O 
+ATOM   2082  H1  TIP3W8829     -14.289  -4.409  -3.973  1.00  0.00      WT1  H 
+ATOM   2083  H2  TIP3W8829     -13.894  -5.394  -2.894  1.00  0.00      WT1  H 
+ATOM   2084  OH2 TIP3W8843      -3.845   3.421 -10.397  1.00  0.00      WT1  O 
+ATOM   2085  H1  TIP3W8843      -3.652   4.331 -10.173  1.00  0.00      WT1  H 
+ATOM   2086  H2  TIP3W8843      -2.989   2.993 -10.419  1.00  0.00      WT1  H 
+ATOM   2087  OH2 TIP3W8845     -10.867  -6.876  -8.188  1.00  0.00      WT1  O 
+ATOM   2088  H1  TIP3W8845     -11.602  -6.746  -7.589  1.00  0.00      WT1  H 
+ATOM   2089  H2  TIP3W8845     -11.197  -7.491  -8.843  1.00  0.00      WT1  H 
+ATOM   2090  OH2 TIP3W8848     -10.614  11.435 -10.588  1.00  0.00      WT1  O 
+ATOM   2091  H1  TIP3W8848     -11.163  12.160 -10.886  1.00  0.00      WT1  H 
+ATOM   2092  H2  TIP3W8848     -10.836  10.710 -11.172  1.00  0.00      WT1  H 
+ATOM   2093  OH2 TIP3W8852      -4.961  -3.152   7.432  1.00  0.00      WT1  O 
+ATOM   2094  H1  TIP3W8852      -5.292  -3.836   8.014  1.00  0.00      WT1  H 
+ATOM   2095  H2  TIP3W8852      -4.099  -2.933   7.786  1.00  0.00      WT1  H 
+ATOM   2096  OH2 TIP3W8865     -13.749  13.203  -0.381  1.00  0.00      WT1  O 
+ATOM   2097  H1  TIP3W8865     -12.831  13.263  -0.645  1.00  0.00      WT1  H 
+ATOM   2098  H2  TIP3W8865     -14.241  13.325  -1.193  1.00  0.00      WT1  H 
+ATOM   2099  OH2 TIP3W8869      -8.910 -10.993  10.647  1.00  0.00      WT1  O 
+ATOM   2100  H1  TIP3W8869      -8.995 -10.677  11.547  1.00  0.00      WT1  H 
+ATOM   2101  H2  TIP3W8869      -9.269 -10.286  10.110  1.00  0.00      WT1  H 
+ATOM   2102  OH2 TIP3W8870       6.994   6.116 -10.974  1.00  0.00      WT1  O 
+ATOM   2103  H1  TIP3W8870       7.919   6.337 -10.873  1.00  0.00      WT1  H 
+ATOM   2104  H2  TIP3W8870       6.982   5.432 -11.644  1.00  0.00      WT1  H 
+ATOM   2105  OH2 TIP3W8887      11.219   0.456   7.739  1.00  0.00      WT1  O 
+ATOM   2106  H1  TIP3W8887      10.559  -0.156   8.064  1.00  0.00      WT1  H 
+ATOM   2107  H2  TIP3W8887      10.747   1.280   7.625  1.00  0.00      WT1  H 
+ATOM   2108  OH2 TIP3W8895     -12.334  -7.843   1.672  1.00  0.00      WT1  O 
+ATOM   2109  H1  TIP3W8895     -12.942  -7.121   1.511  1.00  0.00      WT1  H 
+ATOM   2110  H2  TIP3W8895     -11.918  -7.999   0.824  1.00  0.00      WT1  H 
+ATOM   2111  OH2 TIP3W8903       4.218   5.942 -11.461  1.00  0.00      WT1  O 
+ATOM   2112  H1  TIP3W8903       5.069   5.680 -11.111  1.00  0.00      WT1  H 
+ATOM   2113  H2  TIP3W8903       3.742   5.119 -11.575  1.00  0.00      WT1  H 
+ATOM   2114  OH2 TIP3W8905     -12.833   9.981  -7.489  1.00  0.00      WT1  O 
+ATOM   2115  H1  TIP3W8905     -12.822   9.023  -7.493  1.00  0.00      WT1  H 
+ATOM   2116  H2  TIP3W8905     -11.910  10.231  -7.439  1.00  0.00      WT1  H 
+ATOM   2117  OH2 TIP3W8926      -1.528   1.564  12.442  1.00  0.00      WT1  O 
+ATOM   2118  H1  TIP3W8926      -1.992   1.339  11.636  1.00  0.00      WT1  H 
+ATOM   2119  H2  TIP3W8926      -1.992   1.084  13.128  1.00  0.00      WT1  H 
+ATOM   2120  OH2 TIP3W8927      10.616 -12.939   1.346  1.00  0.00      WT1  O 
+ATOM   2121  H1  TIP3W8927      11.501 -13.002   1.705  1.00  0.00      WT1  H 
+ATOM   2122  H2  TIP3W8927      10.584 -13.612   0.666  1.00  0.00      WT1  H 
+ATOM   2123  OH2 TIP3W8928      -9.305  -0.262   2.561  1.00  0.00      WT1  O 
+ATOM   2124  H1  TIP3W8928     -10.054  -0.121   3.139  1.00  0.00      WT1  H 
+ATOM   2125  H2  TIP3W8928      -8.589  -0.501   3.150  1.00  0.00      WT1  H 
+ATOM   2126  OH2 TIP3W8931      -3.428 -11.350  -2.243  1.00  0.00      WT1  O 
+ATOM   2127  H1  TIP3W8931      -3.486 -10.435  -2.519  1.00  0.00      WT1  H 
+ATOM   2128  H2  TIP3W8931      -4.131 -11.790  -2.721  1.00  0.00      WT1  H 
+ATOM   2129  OH2 TIP3W8935       6.173   4.269   7.212  1.00  0.00      WT1  O 
+ATOM   2130  H1  TIP3W8935       6.739   3.504   7.313  1.00  0.00      WT1  H 
+ATOM   2131  H2  TIP3W8935       6.173   4.684   8.075  1.00  0.00      WT1  H 
+ATOM   2132  OH2 TIP3W8949      -8.425   1.606  -9.699  1.00  0.00      WT1  O 
+ATOM   2133  H1  TIP3W8949      -7.675   1.178  -9.288  1.00  0.00      WT1  H 
+ATOM   2134  H2  TIP3W8949      -8.894   2.019  -8.974  1.00  0.00      WT1  H 
+ATOM   2135  OH2 TIP3W8952      -6.309  -7.261 -13.094  1.00  0.00      WT1  O 
+ATOM   2136  H1  TIP3W8952      -6.088  -7.851 -13.814  1.00  0.00      WT1  H 
+ATOM   2137  H2  TIP3W8952      -5.595  -7.371 -12.466  1.00  0.00      WT1  H 
+ATOM   2138  OH2 TIP3W8956      -0.149 -11.882  11.334  1.00  0.00      WT1  O 
+ATOM   2139  H1  TIP3W8956      -0.030 -10.966  11.587  1.00  0.00      WT1  H 
+ATOM   2140  H2  TIP3W8956       0.644 -12.100  10.845  1.00  0.00      WT1  H 
+ATOM   2141  OH2 TIP3W8970     -12.115   8.581  12.802  1.00  0.00      WT1  O 
+ATOM   2142  H1  TIP3W8970     -11.827   9.417  13.166  1.00  0.00      WT1  H 
+ATOM   2143  H2  TIP3W8970     -12.821   8.812  12.198  1.00  0.00      WT1  H 
+ATOM   2144  OH2 TIP3W8973      11.332   6.949 -10.194  1.00  0.00      WT1  O 
+ATOM   2145  H1  TIP3W8973      10.922   6.268 -10.728  1.00  0.00      WT1  H 
+ATOM   2146  H2  TIP3W8973      11.574   7.631 -10.821  1.00  0.00      WT1  H 
+ATOM   2147  OH2 TIP3W8976     -10.603 -12.126 -12.319  1.00  0.00      WT1  O 
+ATOM   2148  H1  TIP3W8976     -11.213 -11.559 -11.847  1.00  0.00      WT1  H 
+ATOM   2149  H2  TIP3W8976     -10.575 -11.763 -13.204  1.00  0.00      WT1  H 
+ATOM   2150  OH2 TIP3W8977       1.980  -7.024  -7.467  1.00  0.00      WT1  O 
+ATOM   2151  H1  TIP3W8977       2.648  -7.063  -6.783  1.00  0.00      WT1  H 
+ATOM   2152  H2  TIP3W8977       1.230  -6.604  -7.046  1.00  0.00      WT1  H 
+ATOM   2153  OH2 TIP3W8988      13.587  11.422  -5.771  1.00  0.00      WT1  O 
+ATOM   2154  H1  TIP3W8988      14.248  10.801  -6.076  1.00  0.00      WT1  H 
+ATOM   2155  H2  TIP3W8988      12.787  11.165  -6.228  1.00  0.00      WT1  H 
+ATOM   2156  OH2 TIP3W9047       5.788 -13.003   4.336  1.00  0.00      WT1  O 
+ATOM   2157  H1  TIP3W9047       5.676 -13.936   4.156  1.00  0.00      WT1  H 
+ATOM   2158  H2  TIP3W9047       4.912 -12.631   4.232  1.00  0.00      WT1  H 
+ATOM   2159  OH2 TIP3W9082      13.096   1.921  -6.690  1.00  0.00      WT1  O 
+ATOM   2160  H1  TIP3W9082      13.472   2.634  -7.208  1.00  0.00      WT1  H 
+ATOM   2161  H2  TIP3W9082      13.367   2.109  -5.792  1.00  0.00      WT1  H 
+ATOM   2162  OH2 TIP3W9096      -5.006   3.055   7.120  1.00  0.00      WT1  O 
+ATOM   2163  H1  TIP3W9096      -5.554   2.360   7.484  1.00  0.00      WT1  H 
+ATOM   2164  H2  TIP3W9096      -5.535   3.848   7.206  1.00  0.00      WT1  H 
+ATOM   2165  OH2 TIP3W9165       9.840   6.241   6.445  1.00  0.00      WT1  O 
+ATOM   2166  H1  TIP3W9165       9.335   5.467   6.194  1.00  0.00      WT1  H 
+ATOM   2167  H2  TIP3W9165       9.382   6.971   6.030  1.00  0.00      WT1  H 
+ATOM   2168  OH2 TIP3W9226      12.020 -10.044   1.720  1.00  0.00      WT1  O 
+ATOM   2169  H1  TIP3W9226      11.362 -10.734   1.802  1.00  0.00      WT1  H 
+ATOM   2170  H2  TIP3W9226      12.648 -10.228   2.419  1.00  0.00      WT1  H 
+ATOM   2171  OH2 TIP3W9241     -14.234  -1.667   3.304  1.00  0.00      WT1  O 
+ATOM   2172  H1  TIP3W9241     -13.780  -1.109   2.672  1.00  0.00      WT1  H 
+ATOM   2173  H2  TIP3W9241     -13.560  -1.905   3.940  1.00  0.00      WT1  H 
+ATOM   2174  OH2 TIP3W9250      12.258 -11.522   5.902  1.00  0.00      WT1  O 
+ATOM   2175  H1  TIP3W9250      12.345 -10.855   5.222  1.00  0.00      WT1  H 
+ATOM   2176  H2  TIP3W9250      12.034 -12.322   5.427  1.00  0.00      WT1  H 
+END
diff --git a/namd/cudaglobalmaster/example/input_wb29/alad-wb_mineq29.xsc b/namd/cudaglobalmaster/example/input_wb29/alad-wb_mineq29.xsc
new file mode 100644
index 000000000..7f8287fe7
--- /dev/null
+++ b/namd/cudaglobalmaster/example/input_wb29/alad-wb_mineq29.xsc
@@ -0,0 +1,3 @@
+# NAMD extended system configuration output file
+#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z
+0       28.000      0.000      0.000       0.000     28.000      0.000       0.000      0.000     28.000        0.000      0.000      0.000
diff --git a/namd/cudaglobalmaster/example/input_wb29/alad.prm b/namd/cudaglobalmaster/example/input_wb29/alad.prm
new file mode 100644
index 000000000..06af9dc6f
--- /dev/null
+++ b/namd/cudaglobalmaster/example/input_wb29/alad.prm
@@ -0,0 +1,86 @@
+* Toppar stream file generated by
+* CHARMM General Force Field (CGenFF) program version 1.0.0
+* For use with CGenFF version 3.0.1
+*
+
+read rtf card append
+* Topologies generated by
+* CHARMM General Force Field (CGenFF) program version 1.0.0
+*
+36 1
+
+! "penalty" is the highest penalty score of the associated parameters.
+! Penalties lower than 10 indicate the analogy is fair; penalties between 10
+! and 50 mean some basic validation is recommended; penalties higher than
+! 50 indicate poor analogy and mandate extensive validation/optimization.
+
+RESI /scrat       0.000 ! param penalty=   0.000 ; charge penalty=   0.000
+GROUP            ! CHARGE   CH_PENALTY
+ATOM CL     CG331  -0.268 !    0.000
+ATOM HL1    HGA3    0.090 !    0.000
+ATOM HL2    HGA3    0.090 !    0.000
+ATOM HL3    HGA3    0.090 !    0.000
+ATOM CLP    CG2O1   0.508 !    0.000
+ATOM OL     OG2D1  -0.510 !    0.000
+ATOM NL     NG2S1  -0.470 !    0.000
+ATOM HL     HGP1    0.307 !    0.000
+ATOM CA     CG311   0.072 !    0.000
+ATOM HA     HGA1    0.090 !    0.000
+ATOM CB     CG331  -0.269 !    0.000
+ATOM HB1    HGA3    0.090 !    0.000
+ATOM HB2    HGA3    0.090 !    0.000
+ATOM HB3    HGA3    0.090 !    0.000
+ATOM CRP    CG2O1   0.512 !    0.000
+ATOM OR     OG2D1  -0.513 !    0.000
+ATOM NR     NG2S1  -0.476 !    0.000
+ATOM HR     HGP1    0.314 !    0.000
+ATOM CR     CG331  -0.107 !    0.000
+ATOM HR1    HGA3    0.090 !    0.000
+ATOM HR2    HGA3    0.090 !    0.000
+ATOM HR3    HGA3    0.090 !    0.000
+
+BOND HA   CA  
+BOND HR   NR  
+BOND OL   CLP 
+BOND HB1  CB  
+BOND HB2  CB  
+BOND HR3  CR  
+BOND HL2  CL  
+BOND CB   CA  
+BOND CB   HB3 
+BOND NR   CR  
+BOND NR   CRP 
+BOND CA   NL  
+BOND CA   CRP 
+BOND CLP  CL  
+BOND CLP  NL  
+BOND CR   HR1 
+BOND CR   HR2 
+BOND CL   HL1 
+BOND CL   HL3 
+BOND NL   HL  
+BOND CRP  OR  
+IMPR CLP    CL     NL     OL    
+IMPR CRP    CA     NR     OR    
+
+END
+
+read param card flex append
+* Parameters generated by analogy by
+* CHARMM General Force Field (CGenFF) program version 1.0.0
+*
+
+! Penalties lower than 10 indicate the analogy is fair; penalties between 10
+! and 50 mean some basic validation is recommended; penalties higher than
+! 50 indicate poor analogy and mandate extensive validation/optimization.
+
+BONDS
+
+ANGLES
+
+DIHEDRALS
+
+IMPROPERS
+
+END
+RETURN 
diff --git a/namd/cudaglobalmaster/example/input_wb29/par_all27_prot_lipid.prm b/namd/cudaglobalmaster/example/input_wb29/par_all27_prot_lipid.prm
new file mode 100644
index 000000000..025f4f378
--- /dev/null
+++ b/namd/cudaglobalmaster/example/input_wb29/par_all27_prot_lipid.prm
@@ -0,0 +1,3681 @@
+*>CHARMM22 All-Hydrogen Parameter File for Proteins and Lipids <<
+*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
+*>>>>>>>>>>>>>>>>>>>>>>   July, 2003   <<<<<<<<<<<<<<<<<<<<<<<<<<
+* All comments to ADM jr. via the CHARMM web site: www.charmm.org
+*               parameter set discussion forum
+*
+
+! references
+!
+!PROTEINS
+!
+!MacKerell, A.D., Jr,. Feig, M., Brooks, C.L., III, Extending the
+!treatment of backbone energetics in protein force fields: limitations
+!of gas-phase quantum mechanics in reproducing protein conformational
+!distributions in molecular dynamics simulations, Journal of
+!Computational Chemistry, 25: 1400-1415, 2004.
+!
+!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
+!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
+!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
+!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
+!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
+!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M.  All-atom
+!empirical potential for molecular modeling and dynamics Studies of
+!proteins.  Journal of Physical Chemistry B, 1998, 102, 3586-3616.
+!
+!ZINC
+!
+!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and
+!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS:
+!Structure, Function, and Genetics 23:12-31 (1995)
+!
+!LIPIDS
+!
+!Feller, S.E. Gawrisch, G. and MacKerell, Jr., A.D. Polyunsaturated
+!Fatty Acids in Lipid Bilayers: Intrinsic and Environmental
+!Contributions to Their Unique Physical Properties. Journal of
+!the American Chemical Society, 2002, 124:318-326
+!
+!Feller, S. and MacKerell, Jr., A.D. An Improved Empirical Potential
+!Energy Function for  Molecular Simulations of Phospholipids, Journal
+!of Physical Chemistry B, 2000, 104: 7510-7515.
+!
+!and
+!
+!Schlenkrich, M., Brickmann, J., MacKerell, Jr., A.D., and Karplus, M.
+!Empirical Potential Energy Function for Phospholipids: Criteria for
+!Parameter Optimization and Applications, in "Biological Membranes: A
+!Molecular Perspective from Computation and Experiment," K.M. Merz and
+!B. Roux, Eds. Birkhauser, Boston, 1996, pp 31-81.
+!
+!new ALKANES
+!
+!Yin, D. and MacKerell, Jr. A.D. Combined Ab initio/Empirical Approach
+!for the Optimization of Lennard-Jones Parameters. Journal of
+!Computational Chemistry, 1998, 19: 334-338.
+!
+!ALKENES
+!
+!Feller, S.E., Yin, D., Pastor, R.W., and MacKerell, Jr., A.D.,
+!Molecular Dynamics Simulation of Unsaturated Lipids at Low Hydration:
+!Parameterization and Comparison with Diffraction Studies.  Biophysical
+!Journal, 73:2269-2279, 1997.
+!
+!new PHOSPHATE
+!
+!MacKerell, Jr., A.D. Influence of Water and Sodium on the Energetics
+!of Dimethylphosphate and its Implications For DNA Structure, Journal
+!de Chimie Physique, 1997, 94: 1436-1447.
+!
+!IONS
+!
+!all ions from Roux and coworkers
+!
+!Sodium
+!
+!Beglov, D. and Roux, B., Finite Representation of an Infinite
+!Bulk System: Solvent Boundary Potential for Computer Simulations,
+!Journal of Chemical Physics, 1994, 100: 9050-9063
+!
+
+BONDS
+!
+!V(bond) = Kb(b - b0)**2
+!
+!Kb: kcal/mole/A**2
+!b0: A
+!
+!atom type Kb          b0
+!
+!Carbon Dioxide
+CST  OST   937.96      1.1600 ! JES
+!Heme to Sulfate (PSUL) link
+SS   FE    250.0       2.3200 !force constant a guess
+           !equilbrium bond length optimized to reproduce 
+           !CSD survey values of
+           !2.341pm0.01 (mean, standard error)
+           !adm jr., 7/01
+C    C     600.000     1.3350 ! ALLOW ARO HEM
+                ! Heme vinyl substituent (KK, from propene (JCS))
+CA   CA    305.000     1.3750 ! ALLOW   ARO
+                ! benzene, JES 8/25/89
+CE1  CE1   440.000     1.3400   ! 
+		! for butene; from propene, yin/adm jr., 12/95
+CE1  CE2   500.000     1.3420   ! 
+		! for propene, yin/adm jr., 12/95
+CE1  CT2   365.000     1.5020   ! 
+		! for butene; from propene, yin/adm jr., 12/95
+CE1  CT3   383.000     1.5040   ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE2   510.000     1.3300   ! 
+		! for ethene, yin/adm jr., 12/95
+CP1  C     250.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  CC    250.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  CD    200.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1   222.500     1.5270 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP2   222.500     1.5370 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  CP2   222.500     1.5370 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPB  CE1   450.000     1.3800 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPA   299.800     1.4432 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  CPB   340.700     1.3464 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH1 CPH1  410.000     1.3600 ! ALLOW ARO
+                ! histidine, adm jr., 6/27/90
+CPM  CPA   360.000     1.3716 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT  CA    305.000     1.3680 ! ALLOW   ARO
+                ! adm jr., 12/30/91, for jwk
+CPT  CPT   360.000     1.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CT1  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT1  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT1  CT1   222.500     1.5000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT2  CA    230.000     1.4900 ! ALLOW   ALI ARO
+                ! phe,tyr, JES 8/25/89
+CT2  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CPB   230.000     1.4900 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPH1  229.630     1.5000 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT2  CT1   222.500     1.5380 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT2   222.500     1.5300 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT3  CA    230.000     1.4900 ! ALLOW   ALI ARO
+                ! toluene, adm jr. 3/7/92
+CT3  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT3  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  CPB   230.000     1.4900 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPH1  229.630     1.5000 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT3  CS    190.000     1.5310 ! ALLOW   SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+CT3  CT1   222.500     1.5380 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2   222.500     1.5280 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT3   222.500     1.5300 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CY   CA    350.000     1.3650 ! ALLOW   ARO
+                !adm jr., 5/08/91, indole CCDB structure search
+CY   CPT   350.000     1.4400 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CT2   230.000     1.5100 ! ALLOW ARO
+                !JWK  Kb from alkane freq.. b0 from TRP crystal
+FE   CM    258.000     1.9000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand (KK 05/13/91)
+FE   CPM     0.000     3.3814 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+H    CD    330.000     1.1100 ! ALLOW   PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+!HA   C     330.000     1.1000 ! ALLOW ARO HEM
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HA   CA    340.000     1.0830 ! ALLOW ARO
+                ! trp, adm jr., 10/02/89
+HA   CC    317.130     1.1000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+HA   CP2   309.000     1.1110 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3   309.000     1.1110 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CPM   367.600     1.0900 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+HA   CS    300.000     1.1110 ! ALLOW   SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT1   309.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2   309.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3   322.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CY    330.000     1.0800 ! ALLOW   ARO
+                ! JWK 05/14/91 new r0 from indole
+HE1  CE1   360.500     1.1000   ! 
+		! for propene, yin/adm jr., 12/95
+HE2  CE2   365.000     1.1000   ! 
+		! for ethene, yin/adm jr., 12/95
+HB   CP1   330.000     1.0800 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HP   CA    340.000     1.0800 ! ALLOW   ARO
+                ! phe,tyr JES 8/25/89
+HP   CY    350.000     1.0800 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HR1  CPH1  375.000     1.0830 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2  340.000     1.0900 ! ALLOW ARO
+                ! his, adm jr., 6/28/29
+HR2  CPH2  333.000     1.0700 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR3  CPH1  365.000     1.0830 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HT   HT      0.000     1.5139 ! ALLOW WAT
+                ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM)
+N    C     260.000     1.3000 ! ALLOW PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1   320.000     1.4340 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3   320.000     1.4550 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2  C     463.000     1.3650 ! ALLOW   PEP POL ARO
+                ! 403.0->463.0, 1.305->1.365 guanidinium (KK)
+NC2  CT2   261.000     1.4900 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT3   261.000     1.4900 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+NC2  HC    455.000     1.0000 ! ALLOW   POL
+                ! 405.0->455.0 GUANIDINIUM (KK)
+NH1  C     370.000     1.3450 ! ALLOW   PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  CT2   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  CT3   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  H     440.000     0.9970 ! ALLOW   PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  HC    405.000     0.9800 ! ALLOW   PEP POL ARO
+                ! (DS)
+NH2  CC    430.000     1.3600 ! ALLOW   PEP POL ARO
+                ! adm jr. 4/10/91, acetamide
+NH2  CT2   240.000     1.4550
+                ! from NH2  CT3, neutral glycine, adm jr.
+NH2  CT3   240.000     1.4550 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH2  H     480.000     1.0000 ! ALLOW   POL
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  HC    460.000     1.0000 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH3  CT1   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT2   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT3   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  HC    403.000     1.0400 ! ALLOW   POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NP   CP1   320.000     1.4850 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3   320.000     1.5020 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   HC    460.000     1.0060 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NPH  CPA   377.200     1.3757 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  FE    270.200     1.9580 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1  400.000     1.3800 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  CPH2  400.000     1.3600 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  H     466.000     1.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1  400.000     1.3800 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH2  400.000     1.3200 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  FE     65.000     2.2000 ! ALLOW HEM
+                ! Heme (6-liganded): His ligand (KK 05/13/91)
+NR3  CPH1  380.000     1.3700 ! ALLOW ARO
+                ! his, adm jr., 6/28/90
+NR3  CPH2  380.000     1.3200 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  H     453.000     1.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA    270.000     1.3700 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CPT   270.000     1.3750 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   H     465.000     0.9760 ! ALLOW   ARO
+                ! indole JWK   08/28/89
+O    C     620.000     1.2300 ! ALLOW   PEP POL ARO
+                ! Peptide geometry, condensed phase (LK)
+O    CC    650.000     1.2300 ! ALLOW   PEP POL ARO
+                ! adm jr. 4/10/91, acetamide
+OB   CC    750.000     1.2200 ! ALLOW   PEP POL ARO
+                ! adm jr., 10/17/90, acetic acid vibrations and geom.
+OB   CD    750.000     1.2200 ! ALLOW   PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OC   CA    525.000     1.2600 ! ALLOW   PEP POL ARO ION
+                ! adm jr. 8/27/91, phenoxide
+OC   CC    525.000     1.2600 ! ALLOW   PEP POL ARO ION
+                ! adm jr. 7/23/91, acetic acid
+OC   CT2   450.000     1.3300 ! ALLOW   ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT3   450.000     1.3300 ! ALLOW   ALC
+                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1  CA    334.300     1.4110 ! ALLOW   ARO ALC
+                ! MeOH, EMB 10/10/89,
+OH1  CD    230.000     1.4000 ! ALLOW   PEP POL ARO ALC
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OH1  CT1   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  CT2   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  CT3   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  H     545.000     0.9600 ! ALLOW   ALC ARO
+                ! EMB 11/21/89 methanol vib fit
+OM   CM   1115.000     1.1280 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand (KK 05/13/91)
+OM   FE    250.000     1.8000 ! ALLOW HEM
+                ! Heme (6-liganded): O2 ligand (KK 05/13/91)
+OM   OM    600.000     1.2300 ! ALLOW HEM
+                ! Heme (6-liganded): O2 ligand (KK 05/13/91)
+OS   CD    150.000     1.3340 ! ALLOW POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OS   CT3   340.000     1.4300 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OT   HT    450.000     0.9572 ! ALLOW   WAT
+                ! FROM TIPS3P GEOM
+S    CT2   198.000     1.8180 ! ALLOW   ALI SUL ION
+                ! fitted to C-S s   9/26/92 (FL)
+S    CT3   240.000     1.8160 ! ALLOW   ALI SUL ION
+                ! fitted to C-S s   9/26/92 (FL)
+S    HS    275.000     1.3250 ! ALLOW   SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+SM   CT2   214.000     1.8160 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SM   CT3   214.000     1.8160 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SM   SM    173.000     2.0290 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SS   CS    205.000     1.8360 ! ALLOW   SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+!lipid section
+CTL3  CL    200.0       1.522   ! methyl acetate
+CTL2  CL    200.0       1.522   ! methyl acetate
+CTL1  CL    200.0       1.522   ! methyl acetate
+OBL   CL    750.0       1.220   ! methyl acetate
+OCL   CL    525.0       1.260   ! acetate, protein
+OSL   CL    150.0       1.334   ! methyl acetate
+OHL   CL    230.0       1.40    ! methyl acetate
+HOL   OHL   545.0       0.960   ! acetic acid
+CTL1  HAL1  309.00      1.111   ! alkanes, 3/92
+CTL2  HAL2  309.00      1.111   ! alkanes, 4/98
+CTL3  HAL3  322.00      1.111   ! alkanes, 4/98
+CTL3  OSL   340.0       1.43    ! phosphate
+CTL2  OSL   340.0       1.43    ! phosphate
+CTL1  OSL   340.0       1.43    ! phosphate
+OSL   PL    270.0       1.60    ! phosphate
+O2L   PL    580.0       1.48    ! phosphate
+OHL   PL    237.0       1.59    ! phosphate
+NH3L  HCL   410.0       1.04    ! ethanolamine
+NH3L  CTL2  261.0       1.51    ! ethanolamine
+NTL   CTL2  215.00      1.51    ! tetramethylammonium
+NTL   CTL5  215.00      1.51    ! tetramethylammonium
+CTL5  HL    300.00      1.08    ! tetramethylammonium
+CTL2  HL    300.00      1.08    ! tetramethylammonium
+CTL1  CTL1  222.500     1.500   ! alkanes, 3/92
+CTL1  CTL2  222.500     1.538   ! alkanes, 3/92
+CTL1  CTL3  222.500     1.538   ! alkanes, 3/92
+CTL2  CTL2  222.500     1.530   ! alkanes, 3/92
+CTL2  CTL3  222.500     1.528   ! alkanes, 3/92
+CTL3  CTL3  222.500     1.530   ! alkanes, 3/92
+OHL   CTL1  428.0       1.420   !  glycerol
+OHL   CTL2  428.0       1.420   !  glycerol
+OHL   CTL3  428.0       1.420   !  glycerol
+SL    O2L   540.0       1.448   ! methylsulfate
+SL    OSL   250.0       1.575   ! methylsulfate
+!HT    HT      0.0       1.5139  ! from TIPS3P geometry (for SHAKE w/PARAM)
+!HT    OT    450.0       0.9572  ! from TIPS3P geometry
+CEL2  CEL2  510.000     1.330   ! ethene yin,adm jr., 12/95
+HEL2  CEL2  365.000     1.100   ! propene; from ethene, yin,adm jr., 12/95
+CEL1  CTL3  383.000     1.504   ! butene, yin,adm jr., 12/95
+CEL1  CEL2  500.000     1.342   ! propene, yin,adm jr., 12/95
+HEL1  CEL1  360.500     1.100   ! propene, yin,adm jr., 12/95
+CEL1  CTL2  365.000     1.502   ! butene; from propene, yin,adm jr., 12/95
+CEL1  CEL1  440.000     1.340   ! butene, yin,adm jr., 12/95
+
+ANGLES
+!
+!V(angle) = Ktheta(Theta - Theta0)**2
+!
+!V(Urey-Bradley) = Kub(S - S0)**2
+!
+!Ktheta: kcal/mole/rad**2
+!Theta0: degrees
+!Kub: kcal/mole/A**2 (Urey-Bradley)
+!S0: A
+!
+!atom types     Ktheta    Theta0   Kub     S0
+!
+!Carbon Dioxide, JES
+OST  CST  OST    3000.00  180.0000 ! CO2, JES
+!Heme to Sulfate (PSUL) link
+CS   SS   FE    50.0      100.6    !force constant a guess
+                !equilibrium angle optimized to reproduce
+                !CSD survey values
+                !107.5pm0.6 (mean, standard error)
+                !adm jr., 7/01
+SS   FE   NPH   100.0       90.0    !force constant a guess
+                !adm jr., 7/01
+!
+CA   CA   CA    40.000    120.00   35.00   2.41620 ! ALLOW   ARO
+                ! JES 8/25/89
+CE1  CE1  CT2    48.00    123.50   !
+                ! for 2-butene, yin/adm jr., 12/95
+CE1  CE1  CT3    48.00    123.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+CE1  CT2  CT3    32.00    112.20   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+CE2  CE1  CT2    48.00    126.00   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+CE2  CE1  CT3    47.00    125.20   ! 
+		! for propene, yin/adm jr., 12/95
+CP1  N    C      60.000   117.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  C      52.000   112.3000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  CC     52.000   112.3000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  CD     50.000   112.3000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP2  CP1    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  CP2  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C      60.000   117.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1   100.000   114.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1   100.000   111.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPA  CPB  CE1    70.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPA  CPM  CPA    94.200   125.1200 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPA  NPH  CPA   139.300   103.9000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  CE1  CE2    70.000   121.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPB  CE1    70.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPB  CPA    30.800   106.5100 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH2 NR1  CPH1  130.000   107.5000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CPH2 NR2  CPH1  130.000   104.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CPH2 NR3  CPH1  145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPM  CPA  CPB    61.600   124.0700 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT  CA   CA     60.000   118.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  CPT  CA     60.000   122.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  CY   CA   120.000    107.40   25.00   2.26100 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  NY   CA    110.000   108.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CT1  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT1  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92
+CT1  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+CT1  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT1  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT1  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT1  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT2  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+CT2  CPB  CPA    65.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPB  CPB    65.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT2  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT2  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CT1  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT2  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! from CT2  CT1  C, for lactams, adm jr.
+CT2  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CT2  CPB    70.000   113.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT2  CT2  CT2   58.350    113.60   11.16   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT3  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT2  CY   CA     45.800   129.4000 ! ALLOW ARO
+                !adm jr., 5/08/91,  indole CCDB structure search
+CT2  CY   CPT    45.800   124.0000 ! ALLOW ARO
+                !adm jr., 5/08/91,  indole CCDB structure search
+CT2  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
+                ! 107.5->120.0 to make planar Arg (KK)
+CT2  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT2  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+CT3  CPB  CPA    65.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPB  CPB    65.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT3  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT3  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/09/92, for ALA cter
+CT3  CT1  CT1   53.350    108.50    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT1  CT2   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT1  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
+                ! ethylbenzene, adm jr., 3/7/92
+CT3  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT3  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT3  CT2  CT2   58.000    115.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
+                ! methylguanidinium, adm jr., 3/26/92
+CT3  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT3  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  S    CT2    34.000    95.0000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,    3/26/92 (FL)
+CY   CPT  CA    160.000   130.6000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CPT  CPT   110.000   107.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CT2  CT1    58.350   114.0000 ! ALLOW ARO
+                ! from TRP crystal, JWK
+CY   CT2  CT3    58.350   114.0000 ! ALLOW ARO
+                ! from TRP crystal, JWK
+FE   NPH  CPA    96.150   128.0500 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+FE   NR2  CPH1   30.000   133.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+FE   NR2  CPH2   30.000   123.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+H    NH1  C      34.000   123.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vib Modes (LK)
+H    NH1  CT1    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH1  CT2    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH1  CT3    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH2  CC     50.000   120.0000 ! ALLOW   POL PEP ARO
+                ! his, adm jr. 8/13/90 acetamide geometry and vibrations
+H    NH2  H      23.000   120.0000 ! ALLOW   POL
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+H    NR1  CPH1  30.000    125.50   20.00   2.15000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR1  CPH2  30.000    127.00   20.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH1  25.000    126.00   15.00   2.13000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH2  25.000    126.00   15.00   2.09000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NY   CA     28.000   126.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT    28.000   126.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    OH1  CA     65.000   108.0000 ! ALLOW   ALC ARO
+                ! JES 8/25/89 phenol
+H    OH1  CD     55.000   115.0000 ! ALLOW   ALC ARO PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    OH1  CT1    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+H    OH1  CT2    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+H    OH1  CT3    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+!HA   C    C      50.000   120.5000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK from propene (JCS))
+!HA   C    CPB    50.000   120.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   C    HA     50.000   118.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK from propene (JCS))
+HA   CA   CA    29.000    120.00   25.00   2.15250 ! ALLOW ARO
+                ! trp, adm jr., 10/02/89
+HA   CA   CPT    41.000   122.0000 ! ALLOW   ARO
+                !adm jr., 5/08/91, indole CCDB structure search
+HA   CA   CY    32.000    125.00   25.00   2.17300 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HA   CP2  CP1   33.430    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  CP3   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  HA    35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  HA    35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CPM  CPA    12.700   117.4400 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+HA   CPM  FE      0.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+HA   CS   CT3   34.600    110.10   22.53   2.17900 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CS   HA    35.500    108.40   14.00   1.77500 ! ALLOW SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT1  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT1  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT1  CT1   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  CT2   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  CT3   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  HA    35.500    109.00    5.40   1.80200 ! TEST for test cpd
+                ! based on HA   CT2  HA
+HA   CT2  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT2  CA     49.300   107.5000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+HA   CT2  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA   CT2  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT2  CE1    45.00    111.50   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+HA   CT2  CPB    50.000   109.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HA   CT2  CPH1   33.430   109.5000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA   CT2  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+HA   CT2  CT2   26.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2  CT3   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2  CY     33.430   109.5000 ! ALLOW ARO
+                ! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA
+HA   CT2  HA    35.500    109.00    5.40   1.80200 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT3  CA     49.300   107.5000 ! ALLOW   ALI ARO
+                ! toluene, adm jr. 3/7/92
+HA   CT3  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA   CT3  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT3  CE1    42.00    111.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+HA   CT3  CPB    50.000   109.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HA   CT3  CPH1   33.430   109.5000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA   CT3  CS    34.600    110.10   22.53   2.17900 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT3  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+HA   CT3  CT2   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  CT3   37.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  HA    35.500    108.40    5.40   1.80200 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CY   CA    20.000    126.40   25.00   2.18600 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HA   CY   CPT   32.000    126.40   25.00   2.25500 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HE1  CE1  CE1    52.00    119.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+HE1  CE1  CE2    42.00    118.00   ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CT2    40.00    116.00   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+HE1  CE1  CT3    22.00    117.00   ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CPB    50.000   120.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HE2  CE2  CE1    45.00    120.50   ! 
+		! for propene, yin/adm jr., 12/95
+HE2  CE2  CE2    55.50    120.50   ! 
+		! for ethene, yin/adm jr., 12/95
+HE2  CE2  HE2    19.00    119.00   ! 
+		! for propene, yin/adm jr., 12/95
+HB   CP1  C      50.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CC     50.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CD     50.000   112.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CP2    35.000   118.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CC     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB   CT1  CD     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HB   CT1  CT1    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CT2    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CT3    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  CC     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB   CT2  CD     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HB   CT2  HB     36.000   115.0000 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HC   NC2  C      49.000   120.0000 ! ALLOW   POL PEP ARO
+                ! 35.3->49.0 GUANIDINIUM (KK)
+HC   NC2  CT2    40.400   120.0000 ! ALLOW   POL ALI
+                ! 107.5->120.0 to make planar Arg (KK)
+HC   NC2  CT3    40.400   120.0000 ! ALLOW   POL ALI
+                ! methylguanidinium, adm jr., 3/26/92
+HC   NC2  HC     25.000   120.0000 ! ALLOW   POL
+                ! 40.0->25.0 GUANIDINIUM (KK)
+HC   NH2  CT2    50.000   111.0000 ! ALLOW   POL
+                ! from HC NH2 CT3, neutral glycine, adm jr.
+HC   NH2  CT3    50.000   111.0000 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+HC   NH2  HC     39.000   106.5000 ! ALLOW   POL
+                ! 40.0->25.0 GUANIDINIUM (KK)
+HC   NH3  CT1   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  CT2   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  CT3   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  HC     44.000   109.5000 ! ALLOW   POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NP   CP1   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   HC     51.000   107.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP   CA   CA    30.000    120.00   22.00   2.15250 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CPT   30.000    122.00   22.00   2.14600 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   CY    32.000    125.00   25.00   2.17300 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HP   CY   CA    32.000    126.40   25.00   2.18600 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CY   CPT   32.000    126.40   25.00   2.25500 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HR1  CPH1 CPH1  22.000    130.00   15.00   2.21500 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR3  CPH1 CPH1  25.000    130.00   20.00   2.20000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS   S    CT2    38.800    95.0000 ! ALLOW   SUL ION ALI
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT3    43.000    95.0000 ! ALLOW   SUL ION ALI
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HT   OT   HT     55.000   104.5200 ! ALLOW WAT
+                ! TIP3P GEOMETRY, ADM JR.
+N    C    CP1    20.000   112.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT2    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT3    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  C      50.000   108.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CC     50.000   108.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CD     50.000   108.2000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CP2    70.000   110.8000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  HB     48.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3  CP2    70.000   110.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3  HA     48.000   108.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2  C    NC2   52.000    120.00   90.00   2.36420 ! ALLOW   POL PEP ARO
+                ! changed from 60.0/120.3 for guanidinium (KK)
+NC2  CT2  CT2    67.700   107.5000 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT2  HA     51.500   107.5000 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT3  HA     51.500   107.5000 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+NH1  C    CP1    80.000   116.5000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CT1    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  C    CT2    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  C    CT3    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  CT1  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH1  CT1  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH1  CT1  CT1    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CT3    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  HB     48.000   108.0000 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT2  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT2  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/20/92, for asn,asp,gln,glu and cters
+NH1  CT2  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH1  CT2  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! from NH1  CT1  CT2, for lactams, adm jr.
+NH1  CT2  HA     51.500   109.5000 ! ALLOW   ALI PEP POL ARO
+                ! from NH1  CT3  HA, for lactams, adm jr.
+NH1  CT2  HB     48.000   108.0000 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT3  HA     51.500   109.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA crystal (JCS)
+NH2  CC   CP1    80.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CT1   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   CT2   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   CT3   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   HA    44.000    111.00   50.00   1.98000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+NH2  CT2  HA    38.000    109.50   50.00   2.14000
+                !from NH2  CT3  HA, neutral lysine
+NH2  CT2  HB    38.000    109.50   50.00   2.14000
+                !from NH2  CT3  HA, neutral glycine, adm jr.
+NH2  CT2  CD    52.000   108.0000
+                !from CT2 CT2 CD, neutral glycine, adm jr.
+NH2  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                !from NH3  CT2  CT2, neutral lysine
+NH2  CT3  HA    38.000    109.50   50.00   2.14000 ! ALLOW POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH3  CT1  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3  CT1  CT1    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CT3    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  HB     51.500   107.5000 ! ALLOW   ALI POL PEP
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT2  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! alanine (JCS)
+NH3  CT2  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3  CT2  CD     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH3  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                ! alanine (JCS)
+NH3  CT2  HA    45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT2  HB     51.500   107.5000 ! ALLOW   ALI POL PEP
+                ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK)
+NH3  CT3  HA    45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NP   CP1  C      50.000   106.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CC     50.000   106.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CD     50.000   106.0000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  HB     51.500   107.5000 ! ALLOW ALI POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3  HA     51.500   109.1500 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NPH  CPA  CPB   122.000   111.5400 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPM    88.000   124.3900 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  FE   CM     50.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NPH  FE   CPM     0.000    45.0000 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only  (KK 05/13/91)
+NPH  FE   NPH    14.390    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1 CPH1  130.000   106.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  CPH1 CT2    45.800   124.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1  CPH1 CT3    45.800   124.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1  CPH1 HR3   25.000    124.00   20.00   2.14000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1  CPH2 HR1   25.000    122.50   20.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  CPH1 CPH1  130.000   110.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CT2    45.800   120.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR2  CPH1 HR3   25.000    120.00   20.00   2.14000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2  CPH2 HR1   25.000    125.00   20.00   2.12000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  CPH2 NR1   130.000   112.5000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  FE   CM     50.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NR2  FE   NPH    50.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NR3  CPH1 CPH1  145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH1 CT2    45.800   122.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR3  CPH1 HR1   22.000    122.00   15.00   2.18000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 HR2   32.000    126.00   25.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 NR3   145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NY   CA   CY   120.000    110.00   25.00   2.24000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CA   HA    32.000    125.00   25.00   2.17700 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+NY   CA   HP    32.000    125.00   25.00   2.17700 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+NY   CPT  CA    160.000   130.6000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CPT  CPT   110.000   107.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+O    C    CP1    80.000   118.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CT1    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT3    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    H      50.000   121.7000 ! ALLOW   PEP POL ARO
+                ! acetaldehyde (JCS)
+O    C    N      80.000   122.5000 ! ALLOW PRO PEP POL ARO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    NH1    80.000   122.5000 ! ALLOW   PEP POL ARO
+                ! NMA Vib Modes (LK)
+O    CC   CP1    80.000   118.0000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CT1   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   CT2   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   CT3   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   HA     44.000   122.0000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    CC   NH2   75.000    122.50   50.00   2.37000 ! ALLOW   POL PEP ARO
+                ! adm jr. 4/10/91, acetamide update
+OB   CD   CP1   70.000    125.00   20.00   2.44200 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OB   CD   CT1   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OB   CD   CT2   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OB   CD   CT3   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OC   CA   CA     40.000   120.0000 ! ALLOW  POL ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CC   CP1   40.000    118.00   50.00   2.38800 ! ALLOW ALI PEP POL ARO ION PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CT1   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   CT2   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   CT3   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   OC   100.000    124.00   70.00   2.22500 ! ALLOW   POL ION PEP ARO
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CT2  CT3    65.000   122.0000 ! ALLOW  ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT2  HA     65.000   118.3000 ! ALLOW  ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT3  HA     65.000   118.3000 ! ALLOW  ALC
+                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1  CA   CA     45.200   120.0000 ! ALLOW   ARO ALC
+                ! PARALLH19 WITH [122.3] (JES)
+OH1  CD   CT2    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CD   CT3    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CD   OB    50.000    123.00  210.00   2.26200 ! ALLOW   PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CT1  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT1  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT1  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT2    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT3  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OM   CM   FE     35.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OM   FE   NPH     5.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OM   OM   FE      0.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OS   CD   CP1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OS   CD   CT1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   CT2   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   CT3   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   OB    90.000    125.90  160.00   2.25760 ! ALLOW  PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OS   CT2  HA     60.000   109.5000 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+OS   CT3  HA     60.000   109.5000 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+S    CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+S    CT2  CT2    58.000   114.5000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,     3/26/92 (FL)
+S    CT2  CT3    58.000   114.5000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,     3/26/92 (FL)
+S    CT2  HA     46.100   111.3000 ! ALLOW   ALI SUL ION
+                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+S    CT3  HA     46.100   111.3000 ! ALLOW   ALI SUL ION
+                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+SM   CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+SM   CT2  HA     38.000   111.0000 ! ALLOW   ALI SUL ION
+                ! new S-S atom type 8/24/90
+SM   CT3  HA     38.000   111.0000 ! ALLOW   ALI SUL ION
+                ! new S-S atom type 8/24/90
+SM   SM   CT2    72.500   103.3000 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SM   SM   CT3    72.500   103.3000 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SS   CS   CT3    55.000   118.0000 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+SS   CS   HA     40.000   112.3000 ! ALLOW SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+!lipid section
+OBL  CL   CTL3    70.0     125.0     20.0   2.442  ! methyl acetate
+OBL  CL   CTL2    70.0     125.0     20.0   2.442  ! methyl acetate
+OBL  CL   CTL1    70.0     125.0     20.0   2.442  ! methyl acetate
+OSL  CL   OBL     90.0     125.9    160.0   2.2576 ! acetic acid
+CL   OSL  CTL1    40.0     109.6     30.0   2.2651 ! methyl acetate
+CL   OSL  CTL2    40.0     109.6     30.0   2.2651 ! methyl acetate
+CL   OSL  CTL3    40.0     109.6     30.0   2.2651 ! methyl acetate
+HAL2 CTL2 CL      33.00    109.50   30.00   2.163  ! methyl acetate
+HAL3 CTL3 CL      33.00    109.50   30.00   2.163  ! methyl acetate
+CTL2 CTL2 CL      52.0     108.00   ! alkane
+CTL3 CTL2 CL      52.0     108.00   ! alkane
+OSL  CL   CTL3    55.0     109.0    20.00   2.3260 ! methyl acetate
+OSL  CL   CTL2    55.0     109.0    20.00   2.3260 ! methyl acetate
+OHL  CL   OBL     50.0     123.0    210.0   2.2620 ! acetic acid
+OCL  CL   CTL2    40.0     118.0     50.0   2.3880 ! acetate
+OCL  CL   CTL3    40.0     118.0     50.0   2.3880 ! acetate
+OCL  CL   OCL    100.0     124.0     70.0   2.2250 ! acetate
+OHL  CL   CTL3    55.0     110.50   ! acetic acid
+OHL  CL   CTL2    55.0     110.50   ! acetic acid
+HOL  OHL  CL     55.0      115.0    ! acetic acid
+OSL  CTL1 CTL2   75.700    110.10   ! acetic acid
+OSL  CTL1 CTL3   75.700    110.10   ! acetic acid
+OSL  CTL2 CTL1   75.700    110.10   ! acetic acid
+OSL  CTL2 CTL2   75.700    110.10   ! acetic acid
+OSL  CTL2 CTL3   75.700    110.10   ! acetic acid
+HAL2 CTL2 HAL2   35.500    109.00    5.40   1.80200 ! alkane, 3/92
+HAL3 CTL3 HAL3   35.500    108.40    5.40   1.80200 ! alkane, 3/92
+HAL1 CTL1 OSL    60.0      109.5    ! phosphate
+HAL2 CTL2 OSL    60.0      109.5    ! phosphate
+HAL3 CTL3 OSL    60.0      109.5    ! phosphate
+CTL2 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
+CTL3 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
+HOL  OHL  PL     30.0      115.0    40.0    2.30   ! phosphate
+OSL  PL   OSL    80.0      104.3    ! phosphate
+OSL  PL   O2L    98.9      111.6    ! phosphate
+OSL  PL   OHL    48.1      108.0    ! phosphate
+O2L  PL   O2L   120.0      120.0    ! phosphate
+O2L  PL   OHL    98.9      108.23   ! phosphate
+NTL  CTL2 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
+NTL  CTL5 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
+HL   CTL2 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
+HL   CTL5 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
+CTL2 NTL  CTL2   60.0      109.5    26.     2.466  ! tetraethylammonium, from CTL5 NTL  CTL2
+CTL5 NTL  CTL2   60.0      109.5    26.     2.466  ! tetramethylammonium
+CTL5 NTL  CTL5   60.0      109.5    26.     2.466  ! tetramethylammonium
+HL   CTL2 CTL2   33.430    110.10   22.53   2.179  ! alkane
+HL   CTL2 CTL3   33.430    110.10   22.53   2.179  ! alkane
+HAL1 CTL1 CTL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HAL1 CTL1 CTL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HAL1 CTL1 CTL3   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HAL2 CTL2 CTL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
+HAL2 CTL2 CTL2   26.500    110.10   22.53   2.179  ! alkane, 4/98
+HAL2 CTL2 CTL3   34.600    110.10   22.53   2.179  ! alkane, 4/98
+HAL3 CTL3 CTL1   33.430    110.10   22.53   2.179  ! alkane, 4/98
+HAL3 CTL3 CTL2   34.600    110.10   22.53   2.179  ! alkane, 4/98
+HAL3 CTL3 CTL3   37.500    110.10   22.53   2.179  ! alkane, 4/98
+NTL  CTL2 CTL2   67.7      115.00   ! tetramethylammonium
+NTL  CTL2 CTL3   67.7      115.00   ! tetramethylammonium
+HCL  NH3L CTL2   33.0      109.50    4.00   2.056  ! ethanolamine
+HCL  NH3L HCL    41.0      109.50   ! ethanolamine
+NH3L CTL2 CTL2   67.7      110.00   ! ethanolamine
+NH3L CTL2 HAL2   45.0      107.50   35.00   2.0836 ! ethanolamine
+CTL1 CTL1 CTL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
+CTL1 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CTL1 CTL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
+CTL1 CTL2 CTL1   58.350    113.50   11.16   2.561  ! glycerol
+CTL1 CTL2 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CTL1 CTL2 CTL3   58.350    113.50   11.16   2.561  ! glycerol
+CTL2 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CTL2 CTL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
+CTL2 CTL2 CTL2   58.350    113.60   11.16   2.561  ! alkane, 3/92
+CTL2 CTL2 CTL3   58.000    115.00    8.00   2.561  ! alkane, 3/92
+HOL  OHL  CTL1   57.500    106.00   ! glycerol
+HOL  OHL  CTL2   57.500    106.00   ! glycerol
+HOL  OHL  CTL3   57.500    106.00   ! glycerol
+OHL  CTL1 CTL2   75.700    110.10   ! glycerol
+OHL  CTL2 CTL1   75.700    110.10   ! glycerol
+OHL  CTL2 CTL2   75.700    110.10   ! glycerol
+OHL  CTL2 CTL3   75.700    110.10   ! glycerol
+OHL  CTL1 HAL1   45.900    108.89   ! glycerol
+OHL  CTL2 HAL2   45.900    108.89   ! glycerol
+OHL  CTL3 HAL3   45.900    108.89   ! glycerol
+O2L  SL   O2L   130.0      109.47  35.0    2.45 ! methylsulfate
+O2L  SL   OSL    85.0       98.0                ! methylsulfate
+CTL2 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
+CTL3 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
+!HT   OT   HT     55.0      104.52   ! FROM TIPS3P GEOMETRY
+CEL1 CEL1 CTL2   48.00     123.50   ! from 2-butene, yin,adm jr., 12/95
+CEL1 CEL1 CTL3   48.00     123.50   ! 2-butene, yin,adm jr., 12/95
+CEL2 CEL1 CTL2   48.00     126.00   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL2 CEL1 CTL3   47.00     125.20   ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CEL1   52.00     119.50   ! 2-butene, yin,adm jr., 12/95
+HEL1 CEL1 CEL2   42.00     118.00   ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2   40.00     116.00   ! 1-butene; from propene, yin,adm jr., 12/95
+HEL1 CEL1 CTL3   22.00     117.00   ! propene, yin,adm jr., 12/95
+HEL2 CEL2 CEL1   45.00     120.50   ! propene, yin,adm jr., 12/95
+HEL2 CEL2 CEL2   55.50     120.50   ! ethene, yin,adm jr., 12/95
+HEL2 CEL2 HEL2   19.00     119.00   ! propene, yin,adm jr., 12/95
+CEL1 CTL2 CTL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL1 CTL2 CTL3   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+HAL2 CTL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
+HAL3 CTL3 CEL1   42.00     111.50   ! 2-butene, yin,adm jr., 12/95
+CEL1 CTL2 CEL1   30.0      114.0    ! 1,4-dipentene, adm jr., 2/00
+
+DIHEDRALS
+!
+!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
+!
+!Kchi: kcal/mole
+!n: multiplicity
+!delta: degrees
+!
+!atom types             Kchi    n   delta
+!
+!Heme to Sulfate (PSUL) link
+X    FE   SS   X        0.0000  4     0.00 ! guess
+                !adm jr., 7/01
+X    CS   SS   X        0.0000  3     0.20 ! guess
+                !from methanethiol, HS S CT3 HA
+                !adm jr., 7/01
+
+C    CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C    CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C    N    CP1  C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CA   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89
+CA   CPT  CPT  CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CA   CT2  CT1  C        0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CA   CY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+CA   NY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CC   CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CC   CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CC   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CC   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c
+CD   CP1  N    C        0.0000  1   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CD   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CD   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
+CE1  CE1  CT3  HA       0.0300  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE1  CT2  CT3      0.5000  1   180.00 !
+                ! 1-butene, adm jr., 2/00 update
+CE2  CE1  CT2  CT3      1.3000  3   180.00 !
+		! 1-butene, adm jr., 2/00 update
+CE2  CE1  CT2  HA       0.1200  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE1  CT3  HA       0.0500  3   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+CP1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  C        0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  CC       0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  CP2      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPH2 NR1  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPH2 NR2  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPH2 NR3  CPH1 CPH1    12.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPT  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  CY   CA       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  NY   CA       5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CT1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT1  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT1  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT1  CT2  CA   CA       0.2300  2   180.00 ! ALLOW   ARO ALI
+                ! ethylbenzene ethyl rotation, adm jr. 3/7/92
+CT1  CT2  CPH1 CPH1     0.2000  1     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CPH1 CPH1     0.2700  2     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CY   CA       0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT1  CT2  CY   CPT      0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT1  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
+                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
+CT2  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
+CT2  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 toluene and ethylbenzene
+CT2  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT2  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2
+CT2  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CT2  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT2  CT2  CPH1 CPH1     0.4000  1     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89
+CT2  CT2  CT2  CT2      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT2  CT2  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! from CT2  CT1  NH1  C, for lactams, adm jr.
+CT2  CY   CPT  CA       3.0000  2   180.00 ! ALLOW ARO
+                ! JWK
+CT2  CY   CPT  CPT      3.0000  2   180.00 ! ALLOW ARO
+                !JWK
+CT2  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  SM   SM   CT2      1.0000  1     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT2  SM   SM   CT2      4.1000  2     0.00 ! ALLOW   ALI SUL ION
+                ! mp 6-311G** dimethyldisulfide,  3/26/92 (FL)
+CT2  SM   SM   CT2      0.9000  3     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT3  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
+                ! for acetylated GLY N-terminus, adm jr.
+CT3  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! for acetylated GLY N-terminus, adm jr.
+CT3  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! toluene, adm jr., 3/7/92
+CT3  CE1  CE2  HE2      5.2000  2   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+CT3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT3  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT3  CT2  CA   CA       0.2300  2   180.00 ! ALLOW   ARO ALI
+                ! ethylbenzene ethyl rotation, adm jr. 3/7/92
+CT3  CT2  CPH1 CPH1     0.2000  1     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CPH1 CPH1     0.2700  2     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CT2  CT2      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT3  CT2  CT2  CT3      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT3  CT2  CY   CA       0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT3  CT2  CY   CPT      0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT3  CT2  S    CT3      0.2400  1   180.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  CT2  S    CT3      0.3700  3     0.00 ! ALOW    ALI SUL ION
+                ! DTN 8/24/90
+CT3  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  S    CT2  CT2      0.2400  1   180.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  S    CT2  CT2      0.3700  3     0.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  SM   SM   CT3      1.0000  1     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT3  SM   SM   CT3      4.1000  2     0.00 ! ALLOW   ALI SUL ION
+                ! mp 6-311G** dimethyldisulfide,   3/26/92 (FL)
+CT3  SM   SM   CT3      0.9000  3     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CY   CA   NY   CPT      5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CY   CPT  CA   CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CY   CPT  CPT  CA      10.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+H    NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H    NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  C    CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  C    CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  CT1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CC       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+H    NH1  CT1  CD       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    NH1  CT1  CT1      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CT2      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CT3      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT2  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT2  CC       0.0000  1     0.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+H    NH1  CT2  CD       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    NH1  CT2  CT2      0.0000  1     0.00 ! ALLOW PEP
+                ! from H    NH1  CT2  CT3, for lactams, adm jr.
+H    NH1  CT2  CT3      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH2  CC   CT1      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CT2      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CT3      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CP1      2.5000  2   180.00 ! ALLOW PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H    NR1  CPH1 CPH1     1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/20/89
+H    NR1  CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H    NR1  CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H    NR3  CPH1 CPH1     1.4000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H    NR3  CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H    NY   CA   CY       0.8000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT  CA       0.8000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT  CPT      0.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+H    OH1  CA   CA       0.9900  2   180.00 ! ALLOW   ARO ALC
+                ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92
+H    OH1  CT1  CT1      1.3300  1     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT1      0.1800  2     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT1      0.3200  3     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      1.3300  1     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      0.1800  2     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      0.3200  3     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+HA   CA   CA   CA       3.5000  2   180.00 ! ALLOW ARO
+                ! adm jr., 10/02/89
+HA   CA   CA   CPT      3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   CA   HA       2.5000  2   180.00 ! ALLOW ARO
+                ! ADM JR., 10/02/89
+HA   CA   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! TRP (JES)
+HA   CA   CPT  CY       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   CY   CPT      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CA   CY   CT2      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CA   NY   CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   NY   H        1.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL
+                ! adm jr. 4/10/91, acetamide update
+HA   CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA   CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA   CT2  CY   CA       0.2500  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CT2  CY   CPT      0.2500  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CT2  NH1  C        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT2  NH1  H        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT2  S    CT3      0.2800  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+HA   CT3  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA   CT3  CS   HA       0.1600  3     0.00 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT3  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA   CT3  NH1  C        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT3  NH1  H        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT3  S    CT2      0.2800  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+HA   CY   CA   CPT      1.2000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CA   HA       1.2000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HE1  CE1  CE1  HE1      1.0000  2   180.00 ! 
+                ! 2-butene, adm jr., 8/98 update
+CT3  CE1  CE1  HE1      1.0000  2   180.00 !
+                ! 2-butene, adm jr., 8/98 update
+HE1  CE1  CE2  HE2      5.2000  2   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CT2  HA       0.0000  3     0.00
+		! butene, adm jr., 2/00 update
+HE1  CE1  CT2  CT3      0.1200  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+HE1  CE1  CT3  HA       0.0000  3     0.00
+		! butene, adm jr., 2/00 update
+HE2  CE2  CE1  CT2      5.2000  2   180.00 ! 
+		! for butene, yin/adm jr., 12/95
+HE2  CE2  CE1  CPB      5.2000  2   180.00 !
+                ! for vinyl, from butene, yin/adm jr., 12/95
+HB   CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  N    CP3      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  NP   CP3      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HC   NH2  CT2  CT2       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral lysine
+HC   NH2  CT2  HA       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral lysine
+HC   NH2  CT2  HB       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral glycine, adm jr.
+HC   NH2  CT2  CD       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral glycine, adm jr.
+HC   NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  HB       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3  HA       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP   CA   CA   CA       4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CA   CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CA   CA   CT2      4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 toluene and ethylbenzene
+HP   CA   CA   CT3      4.2000  2   180.00 ! ALLOW   ARO
+                ! toluene, adm jr., 3/7/92
+HP   CA   CA   HP       2.4000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+HP   CA   CPT  CY       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CA   CY   CPT      2.0000  2   180.00 ! ALLOW ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   CY   CT2      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK indole 05/14/91
+HP   CA   NY   CPT      2.0000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   NY   H        0.4000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CA   HP       1.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CPT  CA       2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CPT  CPT      2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HR1  CPH1 CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 CPH1 HR1      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90, his
+HR1  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 NR3  H        3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR1  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR2  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR2  CPH2 NR3  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR2  CPH2 NR3  H        0.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90, YES, 0.0
+HR3  CPH1 CPH1 CT2      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 CPH1 CT3      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 CPH1 HR3      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS   S    CT2  CT1      0.2400  1     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT1      0.1500  2     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT1      0.2700  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT3      0.2400  1     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  CT3      0.1500  2     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  CT3      0.2700  3     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  HA       0.2000  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT3  HA       0.2000  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+N    C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT1      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT2      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  HB       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT2  HB       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT3  HA       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+NH1  C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CT1  CT1      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  CT2      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  CT3      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  C    CT1  NH1      0.6000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1  C    CT2  CT2      0.0000  1     0.00 !   ALLOW PEP
+                ! from NH1  C    CT1  CT2, for lactams, adm jr.
+NH1  C    CT2  HA       0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1  C    CT2  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  C    CT2  NH1      0.6000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1  C    CT3  HA       0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+NH3  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH3  CT1  C    NH1      0.6000  1     0.00 ! ALLOW PEP PRO
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH3  CT1  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NH3  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH3  CT2  C    NH1      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! adm jr. 3/24/92, for PRES GLYP
+NH3  CT2  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NP   CP1  C    N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  C    NH1      0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CC   NH2      0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NR1  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH2 NR2  CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2  CPH1 CPH1 NR1     14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2  CPH2 NR1  CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH1 CPH1 CT2      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 CT3      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 HR1      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 NR3     12.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH2 NR3  CPH1    12.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH2 NR3  H        1.4000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA   CY   CPT      4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CA   CY   CT2      3.5000  2   180.00 ! ALLOW ARO
+                ! JWK
+NY   CA   CY   HA       3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+NY   CA   CY   HP       3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+NY   CPT  CA   CA       2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CA   HA       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+NY   CPT  CA   HP       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CPT  CA      10.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CPT  CY       5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+O    C    CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  HB       0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CT1  CT1      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  CT2      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  CT3      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT1  NH1      0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT1  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! Backbone parameter set made complete RLD 8/8/90
+O    C    CT2  CT2      1.4000  1     0.00 !   ALLOW PEP
+                ! from O    C    CT1  CT2, for lactams, adm jr.
+O    C    CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    C    CT2  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2  NH1      0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! Backbone parameter set made complete RLD 8/8/90
+O    C    CT3  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  H        2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    CC   CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  HB       0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+O    CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+OB   CD   OS   CT2      0.9650  1   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT2      3.8500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT3      0.9650  1   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT3      3.8500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OC   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CC   CP1  CP2      0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  HB       0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  N        0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  NP       0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CT1  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
+                ! adm jr. 4/17/94, zwitterionic glycine
+OC   CC   CT2  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
+                ! adm jr. 4/17/94, zwitterionic glycine
+OH1  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 phenol
+OH1  CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 phenol
+S    CT2  CT2  HA       0.0100  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+SM   CT2  CT2  HA       0.0100  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+SM   SM   CT2  CT1      0.3100  3     0.00 ! ALLOW  SUL ALI
+                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
+SM   SM   CT2  CT2      0.3100  3     0.00 ! ALLOW  SUL ALI
+                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
+SM   SM   CT2  HA       0.1580  3     0.00 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SM   SM   CT3  HA       0.1580  3     0.00 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SS   CS   CT3  HA       0.1500  3     0.00 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+!X    C    C    X        4.0000  2   180.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    C    NC2  X        2.2500  2   180.00 ! ALLOW   PEP POL ARO
+                ! 9.0->2.25 GUANIDINIUM (KK)
+X    CD   OH1  X        2.0500  2   180.00 ! ALLOW   PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
+X    CD   OS   X        2.0500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CE1  CE1  X        0.1500  1     0.00
+                ! 2-butene, adm jr., 2/00 update
+X    CE1  CE1  X        8.5000  2   180.00
+                ! 2-butene, adm jr., 2/00 update
+X    CE2  CE2  X        4.9000  2   180.00 ! 
+		! for ethene, yin/adm jr., 12/95
+X    CP1  C    X        0.0000  6   180.00 ! ALLOW   POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP1  CC   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! changed to 0.0 RLD 5/19/92
+X    CP1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+X    CP1  CP2  X        0.1400  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP2  CP2  X        0.1600  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP3  CP2  X        0.1400  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CPA  CPB  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPA  CPM  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPB  CE1  X        3.0000  2   180.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPB  CPB  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPB  CT2  X        0.0000  6     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPB  CT3  X        0.0000  6     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPT  CPT  X        0.0000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+X    CT1  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT1  CT1  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  CT2  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  CT3  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
+                ! 0.715->0.10 METHYLAMMONIUM (KK)
+X    CT1  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT1  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT2  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+X    CT2  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT2  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT2  CT2  X        0.1950  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT2  CT3  X        0.1600  3     0.00 ! ALLOW   ALI
+                ! rotation barrier in Ethane (SF)
+X    CT2  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+X    CT2  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
+                ! 0.715->0.10 METHYLAMMONIUM (KK)
+X    CT2  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT2  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT3  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+X    CT3  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT3  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT3  CT3  X        0.1550  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT3  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+X    CT3  NH2  X        0.1100  3     0.00 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+X    CT3  NH3  X        0.0900  3     0.00 ! ALLOW   ALI POL
+                ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92
+X    CT3  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT3  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    FE   CM   X        0.0500  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): ligands (KK 05/13/91)
+X    FE   NPH  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+X    FE   OM   X        0.0000  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): ligands (KK 05/13/91)
+X    NPH  CPA  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+!lipid section
+X    CTL1 OHL  X        0.14    3     0.00 ! glycerol
+X    CTL2 OHL  X        0.14    3     0.00 ! glycerol
+X    CTL3 OHL  X        0.14    3     0.00 ! glycerol
+OBL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
+OBL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
+OSL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
+OSL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
+OBL  CL   OSL  CTL1     0.965   1   180.00 ! methyl acetate
+OBL  CL   OSL  CTL1     3.85    2   180.00 ! methyl acetate
+OBL  CL   OSL  CTL2     0.965   1   180.00 ! methyl acetate
+OBL  CL   OSL  CTL2     3.85    2   180.00 ! methyl acetate
+OBL  CL   OSL  CTL3     0.965   1   180.00 ! methyl acetate
+OBL  CL   OSL  CTL3     3.85    2   180.00 ! methyl acetate
+X    CL   OSL  X        2.05    2   180.00 ! methyl acetate
+X    CTL2 CL   X        0.05    6   180.00 ! methyl acetate
+X    CTL3 CL   X        0.05    6   180.00 ! methyl acetate
+X    CL   OHL  X        2.05    2   180.00 ! acetic acid
+HAL2 CTL2 CL   OHL      0.00    6   180.00
+HAL3 CTL3 CL   OHL      0.00    6   180.00
+OSL  PL   OSL  CTL2     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSL  PL   OSL  CTL2     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSL  PL   OSL  CTL2     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
+O2L  PL   OSL  CTL2     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+OSL  PL   OSL  CTL3     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSL  PL   OSL  CTL3     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSL  PL   OSL  CTL3     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
+O2L  PL   OSL  CTL3     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+OHL  PL   OSL  CTL2     0.95    2     0.00 ! terminal phosphate
+OHL  PL   OSL  CTL2     0.50    3     0.00 ! terminal phosphate
+OHL  PL   OSL  CTL3     0.95    2     0.00 ! terminal phosphate
+OHL  PL   OSL  CTL3     0.50    3     0.00 ! terminal phosphate
+X    OHL  PL   X        0.30    3     0.00 ! terminal phosphate
+X    CTL1 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+X    CTL2 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+X    CTL3 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+CTL3 CTL2 OSL  CL       0.7     1   180.00 ! ethyl acetate, 12/92
+CTL2 CTL2 OSL  CL       0.7     1   180.00 ! ethyl acetate, 12/92
+CTL3 CTL1 OSL  CL       0.7     1   180.00 ! ethyl acetate, 12/92
+CTL2 CTL1 OSL  CL       0.7     1   180.00 ! ethyl acetate, 12/92
+CTL1 CTL2 CL   OSL     -0.15    1   180.00 ! methyl propionate, 12/92
+CTL1 CTL2 CL   OSL      0.53    2   180.00 ! methyl propionate, 12/92
+CTL2 CTL2 CL   OSL     -0.15    1   180.00 ! methyl propionate, 12/92
+CTL2 CTL2 CL   OSL      0.53    2   180.00 ! methyl propionate, 12/92
+CTL3 CTL2 CL   OSL     -0.15    1   180.00 ! methyl propionate, 12/92
+CTL3 CTL2 CL   OSL      0.53    2   180.00 ! methyl propionate, 12/92
+X    CTL2 NTL  X        0.26    3     0.00 ! tetramethylammonium  
+X    CTL5 NTL  X        0.23    3     0.00 ! tetramethylammonium
+X    CTL2 NH3L X        0.10    3     0.00 ! ethanolamine
+NH3L CTL2 CTL2 OHL      0.7     1   180.00 ! ethanolamine
+NH3L CTL2 CTL2 OSL      0.7     1   180.00 ! ethanolamine
+NTL  CTL2 CTL2 OHL      4.3     1   180.00 ! choline, 12/92
+NTL  CTL2 CTL2 OHL     -0.4     3   180.00 ! choline, 12/92
+NTL  CTL2 CTL2 OSL      3.3     1   180.00 ! choline, 12/92
+NTL  CTL2 CTL2 OSL     -0.4     3   180.00 ! choline, 12/92
+X    CTL1 CTL1 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL1 CTL2 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL1 CTL3 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL2 CTL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
+X    CTL2 CTL3 X        0.1600  3     0.00 ! alkane, 4/98, yin and mackerell
+X    CTL3 CTL3 X        0.1525  3     0.00 ! alkane, 4/98, yin and mackerell
+CTL3 CTL2 CTL2 CTL3     0.10    2   180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
+CTL3 CTL2 CTL2 CTL3     0.15    4     0.00 ! alkane, 4/98, adm jr.
+CTL3 CTL2 CTL2 CTL3     0.10    6   180.00 ! alkane, 4/98, adm jr.
+CTL2 CTL2 CTL2 CTL3     0.10    2   180.00 ! alkane, 4/98, adm jr.
+CTL2 CTL2 CTL2 CTL3     0.15    4     0.00 ! alkane, 4/98, adm jr.
+CTL2 CTL2 CTL2 CTL3     0.10    6   180.00 ! alkane, 4/98, adm jr.
+CTL2 CTL2 CTL2 CTL2     0.10    2   180.00 ! alkane, 4/98, adm jr.
+CTL2 CTL2 CTL2 CTL2     0.15    4     0.00 ! alkane, 4/98, adm jr.
+CTL2 CTL2 CTL2 CTL2     0.10    6   180.00 ! alkane, 4/98, adm jr.
+HAL3 CTL3 OSL  SL       0.00    3     0.00 ! methylsulfate
+CTL2 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
+CTL3 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
+HEL1 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
+CTL3 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
+X    CEL1 CEL1 X        0.1500  1     0.00 ! 2-butene, adm jr., 2/00 update
+X    CEL1 CEL1 X        8.5000  2   180.00 ! 2-butene, adm jr., 2/00 update
+X    CEL2 CEL2 X        4.9000  2   180.00 ! ethene, yin,adm jr., 12/95
+CTL2 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
+CTL3 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
+CEL1 CEL1 CTL2 HAL2     0.0300  3     0.00 ! butene, yin,adm jr., 12/95
+CEL1 CEL1 CTL3 HAL3     0.0300  3     0.00 ! butene, yin,adm jr., 12/95
+CEL1 CEL1 CTL2 CTL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL1 CEL1 CTL2 CTL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL1 CEL1 CTL2 CTL3     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL1 CEL1 CTL2 CTL3     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CTL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CTL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CTL3     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CTL3     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 HAL2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
+CEL2 CEL1 CTL3 HAL3     0.0500  3   180.00 ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2 CTL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2 CTL3     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2 HAL2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
+HEL1 CEL1 CTL3 HAL3     0.0000  3     0.00 ! butene, adm jr., 2/00 update
+! 1,4-dipentene, adm jr., 2/00 
+CEL2 CEL1 CTL2 CEL1     1.200  1    180.00 !1,4-dipentene
+CEL2 CEL1 CTL2 CEL1     0.400  2    180.00 !1,4-dipentene
+CEL2 CEL1 CTL2 CEL1     1.300  3    180.00 !1,4-dipentene
+CEL1 CTL2 CEL1 HEL1     0.000  2      0.00 !1,4-dipentene
+CEL1 CTL2 CEL1 HEL1     0.000  3      0.00 !1,4-dipentene
+! 2,5-diheptene, adm jr., 2/00
+! for CIS double bonds in polyunsaturated lipids (default)
+CEL1 CEL1 CTL2 CEL1     1.000  1    180.00 !2,5-diheptane
+CEL1 CEL1 CTL2 CEL1     0.100  2      0.00 !2,5-diheptane
+CEL1 CEL1 CTL2 CEL1     0.300  3    180.00 !2,5-diheptane
+CEL1 CEL1 CTL2 CEL1     0.200  4      0.00 !2,5-diheptane
+! for TRANS double bonds in polyunsaturated lipids
+! uncomment following 4 lines and comment previous 4 lines to use
+!CEL1 CEL1 CTL2 CEL1     1.200  1    180.00 !2,5-diheptane
+!CEL1 CEL1 CTL2 CEL1     0.200  2    180.00 !2,5-diheptane
+!CEL1 CEL1 CTL2 CEL1     1.200  3    180.00 !2,5-diheptane
+!CEL1 CEL1 CTL2 CEL1     0.100  4    180.00 !2,5-diheptane
+! methylbutyrate
+CTL3 CTL2 CTL2 CL        0.21   1    180.00 !
+CTL3 CTL2 CTL2 CL        0.39   2      0.00 !
+CTL3 CTL2 CTL2 CL        0.35   3    180.00 !
+CTL3 CTL2 CTL2 CL        0.11   4      0.00 !
+CTL3 CTL2 CTL2 CL        0.09   6    180.00 !
+CTL2 CTL2 CTL2 CL        0.21   1    180.00 !
+CTL2 CTL2 CTL2 CL        0.39   2      0.00 !
+CTL2 CTL2 CTL2 CL        0.35   3    180.00 !
+CTL2 CTL2 CTL2 CL        0.11   4      0.00 !
+CTL2 CTL2 CTL2 CL        0.09   6    180.00 !
+
+IMPROPER
+!
+!V(improper) = Kpsi(psi - psi0)**2
+!
+!Kpsi: kcal/mole/rad**2
+!psi0: degrees
+!note that the second column of numbers (0) is ignored
+!
+!atom types           Kpsi                   psi0
+!
+CPB  CPA  NPH  CPA    20.8000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  X    X    CE1    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  X    X    CPB    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  X    X    CPB    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   C    C    HA     20.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HA   CPA  CPA  CPM    29.4000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+!HA   CPB  C    C      20.0000         0      0.0000 ! ALLOW HEM ARO
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   HA   C    C      20.0000         0    180.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HE2  HE2  CE2  CE2     3.0            0      0.00   ! 
+		! for ethene, yin/adm jr., 12/95
+HR1  NR1  NR2  CPH2    0.5000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+HR1  NR2  NR1  CPH2    0.5000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+HR3  CPH1 NR1  CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR2  CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR3  CPH1    1.0000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  NR1  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  NR2  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+N    C    CP1  CP3     0.0000         0      0.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+NC2  X    X    C      40.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! 5.75->40.0 GUANIDINIUM (KK)
+NH1  X    X    H      20.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vibrational Modes (LK)
+NH2  X    X    H       4.0000         0      0.0000 ! ALLOW   POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+NPH  CPA  CPA  FE    137.4000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPB  CPB    40.6000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPM  CPA    18.3000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPM  CPB  CPA    32.7000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1 CPH2 H       0.4500         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+NR1  CPH2 CPH1 H       0.4500         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+NR3  CPH1 CPH2 H       1.2000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 CPH1 H       1.2000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA   CY   CPT   100.0000         0      0.0000 ! ALLOW ARO
+                !adm jr., 5/15/91,  indole 3-21G HE1 out-of-plane surf.
+O    CP1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    CT1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    CT2  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    CT3  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    HA   NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    N    CT2  CC    120.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    NH2  CP1  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    NH2  CT1  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  CT2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  CT3  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  HA   CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    X    X    C     120.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vibrational Modes (LK)
+OB   X    X    CD    100.0000         0      0.0000 ! ALLOW   ALC ARO POL
+                ! adm jr., 10/17/90, acetic acid vibrations
+OC   X    X    CC     96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT1    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT2    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT3    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+!lipid section
+OBL  X    X    CL         100.00    0     0.00 ! acetic acid
+HEL2 HEL2 CEL2 CEL2         3.00    0     0.00 ! ethene, yin,adm jr., 12/95
+OCL  X    X    CL          96.00    0     0.00 ! acetate
+
+CMAP
+! 2D grid correction data.  The following surfaces are the correction
+! to the CHARMM22 phi, psi alanine, proline and glycine dipeptide surfaces.
+! Use of CMAP requires generation with the topology file containing the
+! CMAP specifications along with version 31 or later of CHARMM.  Note that
+! use of "skip CMAP" yields the charmm22 energy surfaces.
+!
+! references
+!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Accurate Treatment of
+!Protein Backbone Conformational Energetics in Empirical Force Fields, Submitted
+!for publication.
+
+!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Improved Treatment of the 
+!Protein Backbone in Empirical Force Fields, Journal of the American Chemical
+!Society, In Press.
+
+
+! alanine map
+C    NH1  CT1  C    NH1  CT1  C    NH1   24
+
+!-180
+0.126790 0.768700 0.971260 1.250970 2.121010
+2.695430 2.064440 1.764790 0.755870 -0.713470
+0.976130 -2.475520 -5.455650 -5.096450 -5.305850
+-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
+-2.335350 -2.010440 -1.608040 -0.482250
+
+!-165
+-0.802290 1.377090 1.577020 1.872290 2.398990
+2.461630 2.333840 1.904070 1.061460 0.518400
+-0.116320 -3.575440 -5.284480 -5.160310 -4.196010
+-3.276210 -2.715340 -1.806200 -1.101780 -1.210320
+-1.008810 -0.637100 -1.603360 -1.776870
+
+!-150
+-0.634810 1.156210 1.624350 2.047200 2.653910
+2.691410 2.296420 1.960450 1.324930 2.038290
+-1.151510 -3.148610 -4.058280 -4.531850 -3.796370
+-2.572090 -1.727250 -0.961410 -0.282910 -0.479120
+-1.039340 -1.618060 -1.725460 -1.376360
+
+!-135
+0.214000 1.521370 1.977440 2.377950 2.929470
+2.893410 2.435810 2.162970 1.761500 1.190090
+-1.218610 -2.108900 -2.976100 -3.405340 -2.768440
+-1.836030 -0.957950 0.021790 -0.032760 -0.665880
+-1.321170 -1.212320 -0.893170 -0.897040
+
+!-120
+0.873950 1.959160 2.508990 2.841100 3.698960
+3.309330 2.614300 2.481720 2.694660 1.082440
+-0.398320 -1.761800 -2.945110 -3.294690 -2.308300
+-0.855480 -0.087320 0.439040 0.691880 -0.586330
+-1.027210 -0.976640 -0.467580 0.104020
+
+!-105
+1.767380 2.286650 2.818030 3.065500 3.370620
+3.397440 2.730310 2.878790 2.542010 1.545240
+-0.092150 -1.694440 -2.812310 -2.802430 -1.856360
+-0.306240 -0.122440 0.444680 0.810150 -0.058630
+-0.270290 -0.178830 0.202360 0.493810
+
+!-90
+1.456010 2.743180 2.589450 3.046230 3.451510
+3.319160 3.052900 3.873720 2.420650 0.949100
+0.008370 -1.382980 -2.138930 -2.087380 -1.268300
+-0.494370 0.267580 0.908250 0.537520 0.306260
+0.069540 0.097460 0.263060 0.603220
+
+!-75
+1.396790 3.349090 2.180920 2.942960 3.814070
+3.675800 3.555310 3.887290 2.101260 -0.190940
+-0.732240 -1.382040 -0.673880 -0.817390 -0.826980
+-0.111800 0.053710 0.296400 0.692240 0.428960
+-0.036100 -0.033820 -0.194300 0.400210
+
+!-60
+0.246650 1.229980 1.716960 3.168570 4.208190
+4.366860 4.251080 3.348110 0.997540 -1.287540
+-1.179900 -0.684300 -0.853660 -1.158760 -0.347550
+0.114810 0.242800 0.322420 0.370140 -0.374950
+-0.676940 -1.323430 -1.366650 -0.218770
+
+!-45
+-1.196730 0.078060 2.347410 4.211350 5.376000
+5.364940 4.355200 2.436510 0.408470 -0.590840
+-0.435960 -0.501210 -0.822230 -0.607210 0.057910
+0.246580 -0.070570 0.379430 0.247770 -0.571680
+-1.282910 -1.715770 -1.839820 -1.987110
+
+!-30
+-1.174720 1.067030 4.180460 6.741610 6.070770
+4.781470 2.758340 1.295810 0.571150 -0.196480
+0.251860 -0.732140 1.289360 1.497590 1.890550
+2.198490 0.169290 0.534000 0.331780 -1.276320
+-2.550070 -3.312150 -3.136670 -2.642260
+
+!-15
+0.293590 5.588070 3.732620 3.217620 3.272450
+2.492320 1.563700 1.356760 0.831410 0.630170
+1.591970 0.821920 0.486070 0.715760 0.996020
+1.591580 -0.367400 0.181770 -0.613920 -2.267900
+-3.516460 -3.597700 -3.043340 -1.765020
+
+!0
+2.832310 0.787990 0.323280 0.479230 0.628600
+0.976330 1.238750 1.671950 1.645480 2.520340
+1.606970 0.776350 0.119780 0.070390 0.121170
+-1.569230 -1.213010 -1.846360 -2.744510 -3.792530
+-3.934880 -3.615930 -2.675750 -0.924170
+
+!15
+-0.778340 -1.912680 -2.052140 -1.846280 -1.047430
+0.183400 1.682950 2.223500 1.358370 2.448660
+1.436920 0.678570 -0.237060 -0.535320 -0.790380
+-2.182580 -3.251140 -4.195110 -4.269270 -3.908210
+-3.455620 -2.773970 1.755370 0.313410
+
+!30
+-2.963810 -3.483730 -3.517080 -2.724860 -1.405510
+0.336200 1.428450 1.394630 0.970370 2.462720
+1.522430 0.553620 -0.407380 -1.482950 -3.613920
+-4.159810 -4.945580 -4.784040 -3.764540 -2.959140
+-1.963850 -1.071260 -1.599580 -2.445320
+
+!45
+-4.029070 -3.932660 -3.558480 -2.513980 -1.037320
+0.362000 0.814380 0.754110 0.502370 1.903420
+0.770220 -0.416420 -3.286310 -3.875270 -4.907800
+-5.704430 -5.645660 -4.396040 -2.865450 -2.368170
+-2.860490 -3.416560 -3.666490 -3.859070
+
+!60
+-3.338270 -2.960220 -2.311700 -1.272890 -0.246470
+0.722610 0.668070 0.438130 2.395330 1.632470
+-2.041450 -3.218100 -3.915080 -4.852510 -5.696500
+-6.314370 -5.683690 -4.170620 -3.141000 -3.508820
+-3.756430 -3.640810 -3.640430 -3.550690
+
+!75
+-2.244860 -1.632100 -1.000640 -0.170440 0.526440
+0.823710 0.517140 -0.013120 -0.370910 -1.213720
+-2.305650 -3.420580 -4.484960 -5.693140 -6.199150
+-6.253870 -5.211310 -4.174380 -3.685150 -4.151360
+-4.161970 -3.725150 -3.715310 -2.606760
+
+!90
+-1.720840 -1.177830 -0.428430 0.277730 0.807900
+0.803260 0.482510 -0.336900 -0.786270 -1.774070
+-2.793220 -3.828560 -5.211800 -6.636850 -6.989940
+-6.108800 -5.452410 -3.911450 -4.321000 -4.587240
+-4.102610 -3.772820 -3.157300 -2.648390
+
+!105
+-1.850640 -1.092420 -0.445020 0.128490 1.005520
+0.884820 0.485850 -0.218470 -0.857670 -1.682330
+-3.014400 -4.481110 -6.053510 -6.865400 -6.871130
+-5.728240 -3.912230 -4.802110 -5.034640 -4.715990
+-4.601080 -4.086220 -3.274630 -2.410940
+
+!120
+-1.969230 -1.116650 -0.540250 -0.150330 0.763520
+1.038890 0.758480 0.313530 -0.333050 -1.872770
+-3.366270 -5.008260 -6.124810 -7.034830 -6.724320
+-3.700200 -4.510620 -5.185650 -5.361620 -4.847490
+-4.444320 -4.004260 -3.415720 -2.751230
+
+!135
+-2.111250 -1.168960 -0.322790 -0.006920 0.316660
+1.086270 0.939170 0.625340 -0.166360 -1.830310
+-3.469470 -4.946030 -6.112560 -1.915580 -4.047310
+-4.996740 -4.996730 -4.842690 -4.886620 -4.300540
+-4.494620 -4.442210 -4.163570 -3.183510
+
+!150
+-1.757590 -0.403620 0.023920 0.362390 0.634520
+1.264920 1.361360 0.948420 -0.073680 -1.483560
+-3.152820 1.835120 -1.762860 -5.093660 -5.744830
+-5.390070 -4.783930 -4.190630 -4.115420 -4.042280
+-4.125570 -4.028550 -4.026100 -2.937910
+
+!165
+-0.810590 -0.071500 0.378890 0.543310 1.277880
+1.641310 1.698840 1.519950 0.631950 -1.088670
+-2.736530 -0.735240 -4.563830 -6.408350 -5.889450
+-5.141750 -4.194970 -3.666490 -3.843450 -3.818830
+-3.826180 -3.596820 -2.994790 -2.231020
+
+! alanine before proline map
+
+C    NH1  CT1  C    NH1  CT1  C    N     24
+
+!-180
+0.126790 0.768700 0.971260 1.250970 2.121010
+2.695430 2.064440 1.764790 0.755870 -0.713470
+0.976130 -2.475520 -5.455650 -5.096450 -5.305850
+-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
+-2.335350 -2.010440 -1.608040 -0.482250
+
+!-165
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+-0.540540 -0.467320 -0.633810 -0.893140 -1.695490
+-2.776760 -4.255190 -4.662850 -4.448210 -3.332800
+-2.567680 -1.195390 -1.681850 -1.951490 -2.266680
+-2.626630 -3.013710 -3.178150 -3.079570
+
+!120
+-2.330190 -1.914850 -1.601800 -1.068330 -0.661220
+-0.297950 -0.173830 -0.158900 -0.553910 -1.455320
+-2.394430 -3.215190 -3.975820 -3.783210 -3.014390
+-0.975570 -1.358170 -1.289220 -1.435540 -1.705860
+-1.970070 -2.364070 -2.596140 -2.593790
+
+!135
+-1.796120 -1.465530 -1.267450 -0.880610 -0.288370
+-0.055650 0.100910 -0.207560 -0.758950 -1.718060
+-2.220710 -2.435890 -4.372310 0.338010 -1.062570
+-1.337360 -1.020630 -0.851590 -0.801350 -0.886880
+-1.567160 -1.803720 -2.143020 -2.117750
+
+!150
+-1.263610 -0.710760 -0.794980 -0.563330 -0.339050
+-0.092820 0.033160 0.000490 -0.628990 -1.664160
+-2.225630 -2.949180 0.753400 -1.546500 -2.165440
+-1.626260 -0.887080 -0.290670 -0.054220 -1.642540
+-1.119780 -1.656770 -1.665900 -1.482430
+
+!165
+-0.684660 -0.477660 -0.348750 -0.462500 -0.271890
+-0.000430 0.196710 0.180860 -0.410680 -1.810120
+-2.675640 1.822690 -1.636020 -3.153350 -2.780320
+-1.715700 -0.534910 0.258100 0.329180 -0.126160
+-0.940260 -1.319240 -0.990850 -0.896700
+
+NONBONDED nbxmod  5 atom cdiel shift vatom vdistance vswitch -
+cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 
+                !adm jr., 5/08/91, suggested cutoff scheme
+!
+!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!
+!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
+!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
+!
+!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
+!
+!carbons
+C      0.000000  -0.110000     2.000000 ! ALLOW   PEP POL ARO
+                ! NMA pure solvent, adm jr., 3/3/93
+CA     0.000000  -0.070000     1.992400 ! ALLOW   ARO
+                ! benzene (JES)
+CC     0.000000  -0.070000     2.000000 ! ALLOW   PEP POL ARO
+                ! adm jr. 3/3/92, acetic acid heat of solvation
+CD     0.000000  -0.070000     2.000000 ! ALLOW  POL
+                ! adm jr. 3/19/92, acetate a.i. and dH of solvation
+CE1    0.000000  -0.068000     2.090000 ! 
+		! for propene, yin/adm jr., 12/95
+CE2    0.000000  -0.064000     2.080000 ! 
+		! for ethene, yin/adm jr., 12/95
+CM     0.000000  -0.110000     2.100000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand carbon (KK 05/13/91)
+CP1    0.000000  -0.020000     2.275000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CP2    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CP3    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CPA    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH1   0.000000  -0.050000     1.800000 ! ALLOW ARO
+                ! adm jr., 10/23/91, imidazole solvation and sublimation
+CPH2   0.000000  -0.050000     1.800000 ! ALLOW ARO
+                ! adm jr., 10/23/91, imidazole solvation and sublimation
+CPM    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT    0.000000  -0.090000     1.800000   0.000000  -0.090000     1.900000 ! ALLOW   ARO
+                ! benzene (JES)
+CS     0.000000  -0.110000     2.200000 ! ALLOW SUL
+                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+CST    0.000000  -0.058000     1.563000 ! 
+                ! carbon dioxide, JES
+CT1    0.000000  -0.020000     2.275000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! isobutane pure solvent properties, adm jr, 2/3/92
+CT2    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! propane pure solvent properties, adm jr, 2/3/92
+CT3    0.000000  -0.080000     2.060000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+CY     0.000000  -0.070000     1.992400 ! ALLOW   ARO
+                ! TRP, JWK 08/29/89
+!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
+CT       0.0       -0.0200    2.275 0.0 -0.01 1.9 ! from CT1x: needs work
+CT1x     0.0       -0.0200    2.275 0.0 -0.01 1.9 ! alkane, 3/92: needs work
+CT2x     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CT3x     0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+! hydrogens
+H      0.000000  -0.046000     0.224500 ! ALLOW PEP POL SUL ARO ALC
+                ! same as TIP3P hydrogen, adm jr., 7/20/89
+HA     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HE1    0.000000  -0.031000     1.250000 ! 
+		! for propene, yin/adm jr., 12/95
+HE2    0.000000  -0.026000     1.260000 ! 
+		! for ethene, yin/adm jr., 12/95
+HB     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HC     0.000000  -0.046000     0.224500 ! ALLOW POL
+                ! new, small polar Hydrogen, see also adm jr. JG 8/27/89
+HP     0.000000  -0.030000     1.358200   0.000000  -0.030000     1.358200 ! ALLOW ARO
+                ! JES 8/25/89 values from Jorgensen fit to hydration energy
+HR1    0.000000  -0.046000     0.900000 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR2    0.000000  -0.046000     0.700000 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR3    0.000000  -0.007800     1.468000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS     0.000000  -0.100000     0.450000 ! ALLOW SUL
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HT     0.000000  -0.046000     0.224500 ! ALLOW WAT
+                !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete
+!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
+HA1     0.0       -0.022     1.3200 ! alkane, 3/92
+HA2     0.0       -0.028     1.3400 ! alkane, yin and mackerell, 4/98
+HA3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
+!nitrogens
+N      0.000000  -0.200000     1.850000   0.000000  -0.000100     1.850000 ! ALLOW   PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! JG 8/27/89; note: NH1 in ARG was changed to NC2.
+NH1    0.000000  -0.200000     1.850000   0.000000  -0.200000     1.550000 ! ALLOW   PEP POL ARO
+                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+NH2    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! adm jr.
+NH3    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! adm jr.
+NP     0.000000  -0.200000     1.850000 ! ALLOW  PRO
+                ! N-terminal proline; from 6-31g* +ProNH2  RLD 9/28/90
+NPH    0.000000  -0.200000     1.850000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NR2    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NR3    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NY     0.000000  -0.200000     1.850000 ! ALLOW   ARO
+                ! trp, JWK
+! oxygens
+O      0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL
+                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+OB     0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL ARO
+                ! adm jr., 10/17/90, acetic acid carbonyl O
+OC     0.000000  -0.120000     1.700000 ! ALLOW   POL ION
+                ! JG 8/27/89
+OH1    0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
+                ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P)
+OM     0.000000  -0.120000     1.700000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand oxygen (KK 05/13/91)
+OS     0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
+                ! adm jr. 9/17/90, avoid O* wildcard
+OST    0.000000  -0.165000     1.692000 ! 
+                ! carbon dioxide, JES
+OT     0.000000  -0.152100     1.768200 ! ALLOW   WAT
+                !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete
+! sulfurs
+S      0.000000  -0.450000     2.000000 ! ALLOW   SUL ION
+                ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
+SM     0.000000  -0.380000     1.975000 ! ALLOW  SUL  ION
+                ! adm jr., 3/3/92, dimethyldisulphide pure solvent
+SS     0.000000  -0.470000     2.200000 ! ALLOW  SUL
+                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+! ions and miscellaneous types
+SOD      0.0     -0.0469    1.36375   ! sodium
+                   ! D. Beglovd and B. Roux, dA=-100.8 kcal/mol
+POT      0.0     -0.0870    1.76375   ! potassium
+                   ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol
+CLA      0.0     -0.150     2.27      ! chloride
+                   ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol
+CAL      0.0     -0.120     1.367     ! Calcium
+                   ! S. Marchand and B. Roux, dA = -384.8 kcal/mol
+!CAL      0.000000  -0.120000     1.710000 ! Calcium (BP) in proteins prior
+                   ! to 2003; not recommended due to need for NBFIX terms
+MG       0.0     -0.0150    1.18500   ! Magnesium
+                   ! B. Roux dA = -441.65
+CES      0.0     -0.1900    2.100
+                   ! Cesium, so far untested.
+ZN     0.000000  -0.250000     1.090000 ! ALLOW  ION
+                ! RHS March 18, 1990
+FE     0.010000   0.000000     0.650000 ! ALLOW HEM
+                ! Heme (6-liganded): Iron atom (KK 05/13/91)
+HE     0.000000  -0.021270     1.4800   !
+                ! helium, experimental pot. energy surface, adm jr., 12/95
+NE     0.000000  -0.086000     1.5300
+                ! neon, semiempirical pot. energy surface, adm jr., 12/95
+CLAL   0.000000  -0.030000     1.908200 ! chlorine from Jorgensen/BOSS
+                ! for choroacetaldehyde
+DUM    0.000000  -0.000000     0.000000 !
+                ! dummy atom
+!pyridine series LJ parametes (see toppar_pyridines.str)
+CAP    0.000000  -0.070000     1.992400 !
+FA     0.000000  -0.12000      1.700000
+                ! from 1,3-difluorobenzene pure solvent
+CN     0.000000  -0.200000     1.750000 ! cyanopyridine
+NC     0.000000  -0.600000     1.850000 ! cyanopyridine
+OCA    0.000000  -0.120000     1.700000   0.000000  -0.120000 1.400000 ! 3acp
+COA    0.000000  -0.110000     2.000000 ! 3acp
+!fluorinated alkanes LJ parameters (see toppar_fluoro_alkanes.str)
+CF1    0.000000  -0.060000     1.900000
+CF2    0.000000  -0.042000     2.050000
+CF3    0.000000  -0.020000     2.300000
+HF1    0.000000  -0.028000     1.3200
+HF2    0.000000  -0.030000     1.3000
+F1     0.0       -0.135        1.63
+F2     0.0       -0.105        1.63
+F3     0.0       -0.097        1.60
+!protein model compounds (see toppar_all22_prot_model.str)
+C3     0.000000  -0.020000     2.275000 ! cyclopropane, JMW and CBP 4/04
+!retinol model compounds
+CC1A   0.0   -0.0680     2.0900 !
+CC1B   0.0   -0.0680     2.0900 !
+CC2    0.0   -0.0640     2.0800 !
+NS1    0.000000  -0.200000     1.850000 !N for deprotonated Schiff's base
+NS2    0.000000  -0.200000     1.850000 !N for protonated Schiff's base
+!lipid section
+HOL      0.0       -0.046     0.2245
+HAL1     0.0       -0.022     1.3200 ! alkane, 3/92
+HAL2     0.0       -0.028     1.3400 ! alkane, yin and mackerell, 4/98
+HAL3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
+HCL      0.0       -0.046     0.2245 ! ethanolamine
+!HT       0.0       -0.046     0.2245
+HL       0.0       -0.046     0.7    ! polar H on NC4+
+HEL1     0.0       -0.031     1.25   ! alkene, yin,adm jr., 12/95
+HEL2     0.0       -0.026     1.26   ! alkene, yin,adm jr., 12/95
+!
+CL       0.0       -0.070     2.00   ! methyl acetate update
+CTL1     0.0       -0.0200    2.275 0.0 -0.01 1.9 ! alkane, 3/92
+CTL2     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CTL3     0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CTL5     0.0       -0.0800    2.06  0.0 -0.01 1.9 ! old CTL3
+                                                  ! maintained for tetramethylammonium
+CEL1     0.0       -0.068     2.09   ! alkene, yin,adm jr., 12/95
+CEL2     0.0       -0.064     2.08   ! alkene, yin,adm jr., 12/95
+!
+OBL      0.0       -0.12      1.70  0.0 -0.12 1.4
+OCL      0.0       -0.12      1.70
+O2L      0.0       -0.12      1.70
+OHL      0.0       -0.1521    1.77
+OSL      0.0       -0.1521    1.77
+!OT       0.0       -0.1521    1.7682
+!
+NH3L     0.0       -0.20      1.85  ! ethanolamine
+NTL      0.0       -0.20      1.85  ! as all other nitogens
+!
+SL       0.0       -0.47      2.1   ! methylsulfate
+PL       0.0       -0.585     2.15  ! ADM Jr.
+!DUM      0.0       -0.00      0.0   ! dummy atom
+!
+! ions, note lack of NBFIXes
+!
+!SOD    0.0       -0.0469    1.36375   ! sodium
+                   ! D. Beglovd and B. Roux, dA=-100.8 kcal/mol
+!POT    0.0       -0.0870    1.76375   ! potassium
+                   ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol
+!CLA    0.0       -0.150     2.27      ! chloride
+                   ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol
+!CAL    0.0       -0.120     1.367     ! Calcium
+                   ! S. Marchand and B. Roux, dA = -384.8 kcal/mol
+!MG     0.0       -0.0150    1.18500   ! Magnesium
+                   ! B. Roux dA = -441.65
+!CES    0.0       -0.1900    2.100
+                   ! Cesium, so far untested.
+!ZN     0.0       -0.250000   1.090000  !
+                   ! RHS March 18, 1990
+
+
+HBOND CUTHB 0.5  ! If you want to do hbond analysis (only), then use
+                 ! READ PARAM APPEND CARD
+                 ! to append hbond parameters from the file: par_hbond.inp
+
+END
diff --git a/namd/cudaglobalmaster/example/opes.colvars b/namd/cudaglobalmaster/example/opes.colvars
new file mode 100644
index 000000000..3dd6d3724
--- /dev/null
+++ b/namd/cudaglobalmaster/example/opes.colvars
@@ -0,0 +1,59 @@
+colvarsTrajFrequency		500
+colvarsRestartFrequency		5000
+#scriptedColvarForces  on
+
+colvar {
+    name phi
+    outputAppliedForce on
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+    group1 {
+             atomNumbers { 5 }
+        }
+    group2 {
+             atomNumbers { 7 }
+        }
+    group3 {
+             atomNumbers { 9 }
+        }
+    group4 {
+             atomNumbers { 15 }
+        }
+    }
+}
+
+colvar {
+    name psi
+    outputAppliedForce on
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+    group1 {
+             atomNumbers { 7 }
+        }
+    group2 {
+             atomNumbers { 9 }
+        }
+    group3 {
+             atomNumbers { 15 }
+        }
+    group4 {
+             atomNumbers { 17 }
+        }
+    }
+}
+
+opes_metad {
+  colvars phi psi
+  newHillFrequency 1000
+  barrier 11.950286806883364
+  adaptiveSigma on
+  printTrajectoryFrequency 1000
+  pmf on
+  pmfColvars phi psi
+  pmfHistoryFrequency 1000
+  outputEnergy on
+}
diff --git a/src/colvarmodule.cpp b/src/colvarmodule.cpp
index 34485d788..1e6ddebef 100644
--- a/src/colvarmodule.cpp
+++ b/src/colvarmodule.cpp
@@ -2384,7 +2384,7 @@ template<typename T> std::string _to_str(T const &x,
 }
 
 
-template<typename T> std::string _to_str_vector(std::vector<T> const &x,
+template<typename T> std::string _to_str_vector(T const &x,
                                                 size_t width, size_t prec)
 {
   if (!x.size()) return std::string("");
@@ -2487,51 +2487,65 @@ std::string colvarmodule::to_str(cvm::matrix2d<cvm::real> const &x,
 std::string colvarmodule::to_str(std::vector<int> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<int>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
 std::string colvarmodule::to_str(std::vector<size_t> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<size_t>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
 std::string colvarmodule::to_str(std::vector<long int> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<long int>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
 std::string colvarmodule::to_str(std::vector<cvm::real> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<cvm::real>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
 std::string colvarmodule::to_str(std::vector<cvm::rvector> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<cvm::rvector>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
 std::string colvarmodule::to_str(std::vector<cvm::quaternion> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<cvm::quaternion>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
 std::string colvarmodule::to_str(std::vector<colvarvalue> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<colvarvalue>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
 std::string colvarmodule::to_str(std::vector<std::string> const &x,
                                  size_t width, size_t prec)
 {
-  return _to_str_vector<std::string>(x, width, prec);
+  return _to_str_vector(x, width, prec);
 }
 
+#if defined(COLVARS_CUDA)
+std::string colvarmodule::to_str(std::vector<cvm::real, CudaHostAllocator<cvm::real>> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<cvm::rvector, CudaHostAllocator<cvm::rvector>> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector(x, width, prec);
+}
+#endif
+
 
 std::string cvm::wrap_string(std::string const &s, size_t nchars)
 {
diff --git a/src/colvarmodule.h b/src/colvarmodule.h
index 5f042767d..0b902c33d 100644
--- a/src/colvarmodule.h
+++ b/src/colvarmodule.h
@@ -45,6 +45,11 @@ Please note that this documentation is only supported for the master branch, and
 #include <string>
 #include <vector>
 
+#if defined(COLVARS_CUDA)
+#include <iostream>
+#include <cuda_runtime.h>
+#endif
+
 class colvarparse;
 class colvar;
 class colvarbias;
@@ -83,6 +88,42 @@ class colvarmodule {
     return patch_version_int;
   }
 
+#if defined(COLVARS_CUDA)
+  template <typename T>
+  class CudaHostAllocator {
+  public:
+    using value_type = T;
+
+    CudaHostAllocator() = default;
+
+    template<typename U>
+    constexpr CudaHostAllocator(const CudaHostAllocator<U>&) noexcept {}
+
+    friend bool operator==(const CudaHostAllocator&, const CudaHostAllocator&) { return true; }
+    friend bool operator!=(const CudaHostAllocator&, const CudaHostAllocator&) { return false; }
+
+    T* allocate(size_t n) {
+      T* ptr;
+      if (cudaHostAlloc(&ptr, n * sizeof(T), cudaHostAllocMapped) != cudaSuccess) {
+        throw std::bad_alloc();
+      }
+      return ptr;
+    }
+    void deallocate(T* ptr, size_t n) noexcept {
+      cudaFreeHost(ptr);
+    }
+    template<typename U, typename... Args>
+    void construct(U* p, Args&&... args) {
+        new(p) U(std::forward<Args>(args)...);
+    }
+
+    template<typename U>
+    void destroy(U* p) noexcept {
+        p->~U();
+    }
+  };
+#endif
+
 private:
 
   /// Integer representing the version string (allows comparisons)
@@ -688,6 +729,13 @@ static inline real acos(real const &x)
   static std::string to_str(std::vector<std::string> const &x,
                             size_t width = 0, size_t prec = 0);
 
+#if defined(COLVARS_CUDA)
+  static std::string to_str(std::vector<rvector, CudaHostAllocator<rvector>> const &x,
+                            size_t width = 0, size_t prec = 0);
+  static std::string to_str(std::vector<real, CudaHostAllocator<real>> const &x,
+                            size_t width = 0, size_t prec = 0);
+#endif
+
 
   /// Reduce the number of characters in a string
   static std::string wrap_string(std::string const &s,
diff --git a/src/colvarmodule_utils.h b/src/colvarmodule_utils.h
index a7004edd9..e968e1926 100644
--- a/src/colvarmodule_utils.h
+++ b/src/colvarmodule_utils.h
@@ -30,7 +30,7 @@ inline cvm::real get_force_norm2(cvm::real const &x)
 
 
 template <typename T, int flag, bool get_index>
-cvm::real compute_norm2_stats(std::vector<T> const &v,
+cvm::real compute_norm2_stats(T const &v,
                               int *minmax_index = NULL)
 {
   cvm::real result = 0.0;
@@ -39,13 +39,13 @@ cvm::real compute_norm2_stats(std::vector<T> const &v,
     result = 1.0e38;
   }
 
-  typename std::vector<T>::const_iterator xi = v.begin();
+  typename T::const_iterator xi = v.begin();
   size_t i = 0;
 
   if (get_index) *minmax_index = -1; // Let's not assume minmax_index is initialized to -1
 
   for ( ; xi != v.end(); xi++, i++) {
-    cvm::real const norm2 = get_force_norm2<T>(*xi);
+    cvm::real const norm2 = get_force_norm2<typename T::value_type>(*xi);
     if (flag == 0) {
       result += norm2;
     }
diff --git a/src/colvarproxy.cpp b/src/colvarproxy.cpp
index 1ed7a5555..fc965c531 100644
--- a/src/colvarproxy.cpp
+++ b/src/colvarproxy.cpp
@@ -124,7 +124,7 @@ size_t colvarproxy_atoms::get_num_active_atoms() const
 void colvarproxy_atoms::compute_rms_atoms_applied_force()
 {
   atoms_rms_applied_force_ =
-    compute_norm2_stats<cvm::rvector, 0, false>(atoms_new_colvar_forces);
+    compute_norm2_stats<decltype(atoms_new_colvar_forces), 0, false>(atoms_new_colvar_forces);
 }
 
 
@@ -134,7 +134,7 @@ void colvarproxy_atoms::compute_max_atoms_applied_force()
   size_t const n_atoms_ids = atoms_ids.size();
   if ((n_atoms_ids > 0) && (n_atoms_ids == atoms_new_colvar_forces.size())) {
     atoms_max_applied_force_ =
-      compute_norm2_stats<cvm::rvector, 1, true>(atoms_new_colvar_forces,
+      compute_norm2_stats<decltype(atoms_new_colvar_forces), 1, true>(atoms_new_colvar_forces,
                                                  &minmax_index);
     if (minmax_index >= 0) {
       atoms_max_applied_force_id_ = atoms_ids[minmax_index];
@@ -143,7 +143,7 @@ void colvarproxy_atoms::compute_max_atoms_applied_force()
     }
   } else {
     atoms_max_applied_force_ =
-      compute_norm2_stats<cvm::rvector, 1, false>(atoms_new_colvar_forces);
+      compute_norm2_stats<decltype(atoms_new_colvar_forces), 1, false>(atoms_new_colvar_forces);
     atoms_max_applied_force_id_ = -1;
   }
 }
@@ -229,14 +229,14 @@ size_t colvarproxy_atom_groups::get_num_active_atom_groups() const
 void colvarproxy_atom_groups::compute_rms_atom_groups_applied_force()
 {
   atom_groups_rms_applied_force_ =
-    compute_norm2_stats<cvm::rvector, 0, false>(atom_groups_new_colvar_forces);
+    compute_norm2_stats<decltype(atom_groups_new_colvar_forces), 0, false>(atom_groups_new_colvar_forces);
 }
 
 
 void colvarproxy_atom_groups::compute_max_atom_groups_applied_force()
 {
   atom_groups_max_applied_force_ =
-    compute_norm2_stats<cvm::rvector, 1, false>(atom_groups_new_colvar_forces);
+    compute_norm2_stats<decltype(atom_groups_new_colvar_forces), 1, false>(atom_groups_new_colvar_forces);
 }
 
 
diff --git a/src/colvarproxy.h b/src/colvarproxy.h
index 353f354ef..f144c4326 100644
--- a/src/colvarproxy.h
+++ b/src/colvarproxy.h
@@ -44,6 +44,16 @@ class colvarproxy_atoms {
 
 public:
 
+#if defined(COLVARS_CUDA)
+  template <typename T>
+  using allocator_type = cvm::CudaHostAllocator<T>;
+#else
+  template <typename T>
+  using allocator_type = std::allocator<T>;
+#endif
+  using atom_buffer_real_t = std::vector<cvm::real, allocator_type<cvm::real>>;
+  using atom_buffer_rvector_t = std::vector<cvm::rvector, allocator_type<cvm::rvector>>;
+
   /// Constructor
   colvarproxy_atoms();
 
@@ -147,56 +157,56 @@ class colvarproxy_atoms {
   /// Return number of atoms with positive reference count
   size_t get_num_active_atoms() const;
 
-  inline std::vector<cvm::real> const *get_atom_masses() const
+  inline atom_buffer_real_t const *get_atom_masses() const
   {
     return &atoms_masses;
   }
 
-  inline std::vector<cvm::real> *modify_atom_masses()
+  inline atom_buffer_real_t *modify_atom_masses()
   {
     // assume that we are requesting masses to change them
     updated_masses_ = true;
     return &atoms_masses;
   }
 
-  inline std::vector<cvm::real> const *get_atom_charges()
+  inline atom_buffer_real_t const *get_atom_charges()
   {
     return &atoms_charges;
   }
 
-  inline std::vector<cvm::real> *modify_atom_charges()
+  inline atom_buffer_real_t *modify_atom_charges()
   {
     // assume that we are requesting charges to change them
     updated_charges_ = true;
     return &atoms_charges;
   }
 
-  inline std::vector<cvm::rvector> const *get_atom_positions() const
+  inline atom_buffer_rvector_t const *get_atom_positions() const
   {
     return &atoms_positions;
   }
 
-  inline std::vector<cvm::rvector> *modify_atom_positions()
+  inline atom_buffer_rvector_t *modify_atom_positions()
   {
     return &atoms_positions;
   }
 
-  inline std::vector<cvm::rvector> const *get_atom_total_forces() const
+  inline atom_buffer_rvector_t const *get_atom_total_forces() const
   {
     return &atoms_total_forces;
   }
 
-  inline std::vector<cvm::rvector> *modify_atom_total_forces()
+  inline atom_buffer_rvector_t *modify_atom_total_forces()
   {
     return &atoms_total_forces;
   }
 
-  inline std::vector<cvm::rvector> const *get_atom_applied_forces() const
+  inline atom_buffer_rvector_t const *get_atom_applied_forces() const
   {
     return &atoms_new_colvar_forces;
   }
 
-  inline std::vector<cvm::rvector> *modify_atom_applied_forces()
+  inline atom_buffer_rvector_t *modify_atom_applied_forces()
   {
     return &atoms_new_colvar_forces;
   }
@@ -257,15 +267,15 @@ class colvarproxy_atoms {
   /// \brief Keep track of how many times each atom is used by a separate colvar object
   std::vector<size_t>       atoms_refcount;
   /// \brief Masses of the atoms (allow redefinition during a run, as done e.g. in LAMMPS)
-  std::vector<cvm::real>    atoms_masses;
+  std::vector<cvm::real, allocator_type<cvm::real>>    atoms_masses;
   /// \brief Charges of the atoms (allow redefinition during a run, as done e.g. in LAMMPS)
-  std::vector<cvm::real>    atoms_charges;
+  std::vector<cvm::real, allocator_type<cvm::real>>    atoms_charges;
   /// \brief Current three-dimensional positions of the atoms
-  std::vector<cvm::rvector> atoms_positions;
+  std::vector<cvm::rvector, allocator_type<cvm::rvector>> atoms_positions;
   /// \brief Most recent total forces on each atom
-  std::vector<cvm::rvector> atoms_total_forces;
+  std::vector<cvm::rvector, allocator_type<cvm::rvector>> atoms_total_forces;
   /// \brief Forces applied from colvars, to be communicated to the MD integrator
-  std::vector<cvm::rvector> atoms_new_colvar_forces;
+  std::vector<cvm::rvector, allocator_type<cvm::rvector>> atoms_new_colvar_forces;
 
   /// Root-mean-square of the applied forces
   cvm::real atoms_rms_applied_force_;
diff --git a/src/colvarproxy_tcl.cpp b/src/colvarproxy_tcl.cpp
index fa06b7a3c..a97fa955b 100644
--- a/src/colvarproxy_tcl.cpp
+++ b/src/colvarproxy_tcl.cpp
@@ -38,13 +38,13 @@ void colvarproxy_tcl::init_tcl_pointers()
 #if defined(COLVARS_TCL)
   if (tcl_interp_ == NULL) {
     // Allocate a dedicated Tcl interpreter for Colvars
-    std::cout << "colvars: Allocating Tcl interpreter." << std::endl;
+    cvm::log("colvars: Allocating Tcl interpreter.\n");
     set_tcl_interp(Tcl_CreateInterp());
   } else {
-    std::cerr << "Error: init_tcl_pointers called with non-NULL tcl_interp_" << std::endl;
+    cvm::error("Error: init_tcl_pointers called with non-NULL tcl_interp_\n");
   }
 #else
-  std::cerr << "Error: Tcl support is not available in this build." << std::endl;
+  cvm::error("Error: Tcl support is not available in this build.\n");
 #endif
 }
 
diff --git a/src/colvarproxy_volmaps.cpp b/src/colvarproxy_volmaps.cpp
index 3d02d8085..a8d4200a8 100644
--- a/src/colvarproxy_volmaps.cpp
+++ b/src/colvarproxy_volmaps.cpp
@@ -123,12 +123,12 @@ int colvarproxy_volmaps::compute_volmap(int /* flags */,
 void colvarproxy_volmaps::compute_rms_volmaps_applied_force()
 {
   volmaps_rms_applied_force_ =
-    compute_norm2_stats<cvm::real, 0, false>(volmaps_new_colvar_forces);
+    compute_norm2_stats<decltype(volmaps_new_colvar_forces), 0, false>(volmaps_new_colvar_forces);
 }
 
 
 void colvarproxy_volmaps::compute_max_volmaps_applied_force()
 {
   volmaps_max_applied_force_ =
-    compute_norm2_stats<cvm::real, 1, false>(volmaps_new_colvar_forces);
+    compute_norm2_stats<decltype(volmaps_new_colvar_forces), 1, false>(volmaps_new_colvar_forces);
 }
diff --git a/src/colvarscript.cpp b/src/colvarscript.cpp
index 085319bd4..a980e4a51 100644
--- a/src/colvarscript.cpp
+++ b/src/colvarscript.cpp
@@ -784,7 +784,7 @@ int colvarscript::set_result_text(T const &x, unsigned char *obj) {
 
 
 template <typename T>
-int colvarscript::pack_vector_elements_text(std::vector<T> const &x,
+int colvarscript::pack_vector_elements_text(T const &x,
                                             std::string &x_str) {
   x_str.clear();
   for (size_t i = 0; i < x.size(); ++i) {
@@ -807,7 +807,7 @@ template <>
 int colvarscript::set_result_text(std::vector<int> const &x,
                                   unsigned char *obj) {
   std::string x_str("");
-  pack_vector_elements_text<int>(x, x_str);
+  pack_vector_elements_text(x, x_str);
   return set_result_text_from_str(x_str, obj);
 }
 
@@ -822,7 +822,7 @@ template <>
 int colvarscript::set_result_text(std::vector<long int> const &x,
                                   unsigned char *obj) {
   std::string x_str("");
-  pack_vector_elements_text<long int>(x, x_str);
+  pack_vector_elements_text(x, x_str);
   return set_result_text_from_str(x_str, obj);
 }
 
@@ -837,7 +837,7 @@ template <>
 int colvarscript::set_result_text(std::vector<cvm::real> const &x,
                                   unsigned char *obj) {
   std::string x_str("");
-  pack_vector_elements_text<cvm::real>(x, x_str);
+  pack_vector_elements_text(x, x_str);
   return set_result_text_from_str(x_str, obj);
 }
 
@@ -856,6 +856,27 @@ int colvarscript::set_result_text(std::vector<cvm::rvector> const &x,
   return set_result_text_from_str(x_str, obj);
 }
 
+#if defined(COLVARS_CUDA)
+template <>
+int colvarscript::set_result_text(std::vector<cvm::real, cvm::CudaHostAllocator<cvm::real>> const &x,
+                                  unsigned char *obj) {
+  std::string x_str("");
+  pack_vector_elements_text(x, x_str);
+  return set_result_text_from_str(x_str, obj);
+}
+
+template <>
+int colvarscript::set_result_text(std::vector<cvm::rvector, cvm::CudaHostAllocator<cvm::rvector>> const &x,
+                                  unsigned char *obj) {
+  std::string x_str("");
+  for (size_t i = 0; i < x.size(); i++) {
+    if (i > 0) x_str.append(1, ' ');
+    x_str += "{ "+x[i].to_simple_string()+" }";
+  }
+  return set_result_text_from_str(x_str, obj);
+}
+#endif
+
 template <>
 int colvarscript::set_result_text(std::vector<colvarvalue> const &x,
                                   unsigned char *obj) {
@@ -894,21 +915,35 @@ int colvarscript::set_result_real(cvm::real const &x, unsigned char *obj) {
   return set_result_text<cvm::real>(x, obj);
 }
 
+template <>
 int colvarscript::set_result_real_vec(std::vector<cvm::real> const &x,
                                       unsigned char *obj) {
-  return set_result_text< std::vector<cvm::real> >(x, obj);
+  return set_result_text(x, obj);
 }
 
-
 int colvarscript::set_result_rvector(cvm::rvector const &x, unsigned char *obj) {
-  return set_result_text<cvm::rvector>(x, obj);
+  return set_result_text(x, obj);
 }
 
+template <>
 int colvarscript::set_result_rvector_vec(std::vector<cvm::rvector> const &x,
                                          unsigned char *obj) {
-  return set_result_text< std::vector<cvm::rvector> >(x, obj);
+  return set_result_text(x, obj);
+}
+
+#if defined (COLVARS_CUDA)
+template <>
+int colvarscript::set_result_real_vec(std::vector<cvm::real, cvm::CudaHostAllocator<cvm::real>> const &x,
+                                      unsigned char *obj) {
+  return set_result_text(x, obj);
 }
 
+template <>
+int colvarscript::set_result_rvector_vec(std::vector<cvm::rvector, cvm::CudaHostAllocator<cvm::rvector>> const &x,
+                                      unsigned char *obj) {
+  return set_result_text(x, obj);
+}
+#endif
 
 int colvarscript::set_result_colvarvalue(colvarvalue const &x,
                                          unsigned char *obj) {
diff --git a/src/colvarscript.h b/src/colvarscript.h
index 229fe0ff3..e1edb8572 100644
--- a/src/colvarscript.h
+++ b/src/colvarscript.h
@@ -230,14 +230,16 @@ class colvarscript  {
   int set_result_real(cvm::real const &x, unsigned char *obj = NULL);
 
   /// Copy x into obj if not NULL, or into the script object's result otherwise
-  int set_result_real_vec(std::vector<cvm::real> const &x,
+  template <typename T>
+  int set_result_real_vec(T const &x,
                           unsigned char *obj = NULL);
 
   /// Copy x into obj if not NULL, or into the script object's result otherwise
   int set_result_rvector(cvm::rvector const &x, unsigned char *obj = NULL);
 
   /// Copy x into obj if not NULL, or into the script object's result otherwise
-  int set_result_rvector_vec(std::vector<cvm::rvector> const &x,
+  template <typename T>
+  int set_result_rvector_vec(T const &x,
                              unsigned char *obj = NULL);
 
   /// Copy x into obj if not NULL, or into the script object's result otherwise
@@ -313,7 +315,7 @@ class colvarscript  {
 
   /// Code reused by instances of set_result_text()
   template <typename T>
-  int pack_vector_elements_text(std::vector<T> const &x, std::string &x_str);
+  int pack_vector_elements_text(T const &x, std::string &x_str);
 
   /// Code reused by all instances of set_result_text()
   int set_result_text_from_str(std::string const &x_str, unsigned char *obj);
diff --git a/src/colvarscript_commands.h b/src/colvarscript_commands.h
index 191724dd0..2d5e696ca 100644
--- a/src/colvarscript_commands.h
+++ b/src/colvarscript_commands.h
@@ -250,7 +250,7 @@ CVSCRIPT(cv_resetatomappliedforces,
          0, 0,
          "",
             size_t i;
-            std::vector<cvm::rvector> *f = script->proxy()->modify_atom_applied_forces();
+            auto *f = script->proxy()->modify_atom_applied_forces();
             for (i = 0; i < f->size(); i++) {
               (*f)[i].reset();
             }