docs/notebook/Protein_example.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "68093ba0-442f-4a4a-b260-4fc51403ad13",
   "metadata": {
    "tags": []
   },
   "source": [
    "# Calculating entropy of lysozyme (Solute and Solvent)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "eee6cbca-b665-4e09-84ee-b92ac335c832",
   "metadata": {},
   "source": [
    "## Loading Data\n",
    "1. Load your data into a MDAnalysis Universe. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "9b35a790-7289-4a08-b645-e4854ba311fb",
   "metadata": {},
   "outputs": [],
   "source": [
    "import MDAnalysis as mda\n",
    "# set the working dir to the root of repo inorder to use these path\n",
    "tprfile = \"data/1AKI_prod.tpr\"\n",
    "trrfile = \"data/1AKI_prod.trr\"\n",
    "u = mda.Universe(tprfile, trrfile)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9d47f142-c8ef-4041-8ad4-71e27c8b752d",
   "metadata": {},
   "source": [
    "2. Trim the data to reduce analysis time"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "40e0ec8e-f99d-4402-a2ac-7517f2fbe981",
   "metadata": {},
   "outputs": [],
   "source": [
    "from CodeEntropy.IO import MDAUniverseHelper as MDAHelper\n",
    "# since this trajectory only contains the DNA strand\n",
    "selection_string_pre_process = 'protein'\n",
    "\n",
    "reduced_frame = MDAHelper.new_U_select_frame(u)\n",
    "\n",
    "reduced_atom = MDAHelper.new_U_select_atom(reduced_frame, selection_string_pre_process)\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d96a9e6f-488b-4c40-8fa7-961161c17aab",
   "metadata": {},
   "source": [
    "3. parse the data into a CodeEntropy data object"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "623181d4-78ee-40fa-bf74-bd25ad0ba241",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Number of atoms      : 1960\n",
      "Number of frames     : 101\n"
     ]
    }
   ],
   "source": [
    "from CodeEntropy.ClassCollection import DataContainer as DC\n",
    "dataContainer = DC.DataContainer(reduced_atom)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3ea1095d-674d-4760-9de5-ff1978b51710",
   "metadata": {},
   "source": [
    "## Performing calculation\n",
    "The total entropy for a system is taken as the sum of seven terms:\n",
    "$S_{total} = S^{transvib}_{WM} + S^{rovib}_{WM} + S^{transvib}_{R} + S^{rovib}_{R} + S^{transvib}_{UA} + S^{rovib}_{UA} + S^{topo}_{UA}$"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0b9e3646-c608-4f4d-8d5f-077aceeccb22",
   "metadata": {},
   "source": [
    "### Set Parameters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "c7a0ca03-4866-4972-a4eb-cab26addc5bb",
   "metadata": {},
   "outputs": [],
   "source": [
    "from CodeEntropy.FunctionCollection import EntropyFunctions as EF\n",
    "#Only the part of interest remained\n",
    "selection_string = \"all\"\n",
    "# axis_list = [\"C5'\", \"C4'\", \"C3'\"] using default \n",
    "outfile = None\n",
    "moutFile = None\n",
    "nmdFile = None\n",
    "csv_out = None\n",
    "tScale = 1.0\n",
    "fScale = 1.0\n",
    "temper = 300.0 #K\n",
    "verbose = 3\n",
    "thread = 4"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "226c0598-833b-478d-9f02-b288e42903c9",
   "metadata": {},
   "source": [
    "### Whole-molecule Level \n",
    "$S^{transvib}_{WM} + S^{rovib}_{WM}$"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "6964e070-ac24-42da-9efc-42e8723524ce",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "------------------------------------------------------------\n",
      "          Hierarchy level. --> Whole molecule <--           \n",
      "------------------------------------------------------------\n",
      "Total number of beads at the whole molecule level = 1\n",
      "Assigning Translation and Rotation Axes @ whole molecule level-> Done\n",
      "Updating Local coordinates-> Done\n",
      "Updating Local forces-> Done\n",
      "Updating Local torques-> Done\n",
      "Weighting forces and torques-> Done\n",
      "Updating the submatrices ... \n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "Done\n",
      "Generating Quadrants-> Done\n",
      "Diagonalizing-> Done\n",
      "Changing the units of eigen values to SI units-> Done\n",
      "Sorting spectrum in ascending order of frequencies-> Done\n",
      "Entropy values:\n",
      "FF Entropy (Whole mol level)             : 53.0696 J/mol/K\n",
      "TT Entropy (Whole mol level)             : 48.4799 J/mol/K\n",
      "wm_entropyFF = 53.069649409467544\n",
      "wm_entropyTT = 48.47988928826726\n"
     ]
    }
   ],
   "source": [
    "wm_entropyFF, wm_entropyTT = EF.compute_entropy_whole_molecule_level(\n",
    "    arg_hostDataContainer = dataContainer,\n",
    "    arg_outFile = outfile,\n",
    "    arg_selector = selection_string, \n",
    "    arg_moutFile = moutFile,\n",
    "    arg_nmdFile = nmdFile,\n",
    "    arg_fScale = fScale,\n",
    "    arg_tScale = tScale,\n",
    "    arg_temper = temper,\n",
    "    arg_verbose = verbose\n",
    ")\n",
    "print(f\"wm_entropyFF = {wm_entropyFF}\")\n",
    "print(f\"wm_entropyTT = {wm_entropyTT}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "211e89f3-e216-4e25-bd36-cf314126c65c",
   "metadata": {},
   "source": [
    "### Residue level\n",
    "$S^{transvib}_{R} + S^{rovib}_{R}$"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "4fdb9d29-78e9-4831-bb4a-d53e31d94e39",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "------------------------------------------------------------\n",
      "             Hierarchy level. --> Residues <--              \n",
      "------------------------------------------------------------\n",
      "LYS1\n",
      "VAL2\n",
      "PHE3\n",
      "GLY4\n",
      "ARG5\n",
      "CYS6\n",
      "GLU7\n",
      "LEU8\n",
      "ALA9\n",
      "ALA10\n",
      "ALA11\n",
      "MET12\n",
      "LYS13\n",
      "ARG14\n",
      "HIS15\n",
      "GLY16\n",
      "LEU17\n",
      "ASP18\n",
      "ASN19\n",
      "TYR20\n",
      "ARG21\n",
      "GLY22\n",
      "TYR23\n",
      "SER24\n",
      "LEU25\n",
      "GLY26\n",
      "ASN27\n",
      "TRP28\n",
      "VAL29\n",
      "CYS30\n",
      "ALA31\n",
      "ALA32\n",
      "LYS33\n",
      "PHE34\n",
      "GLU35\n",
      "SER36\n",
      "ASN37\n",
      "PHE38\n",
      "ASN39\n",
      "THR40\n",
      "GLN41\n",
      "ALA42\n",
      "THR43\n",
      "ASN44\n",
      "ARG45\n",
      "ASN46\n",
      "THR47\n",
      "ASP48\n",
      "GLY49\n",
      "SER50\n",
      "THR51\n",
      "ASP52\n",
      "TYR53\n",
      "GLY54\n",
      "ILE55\n",
      "LEU56\n",
      "GLN57\n",
      "ILE58\n",
      "ASN59\n",
      "SER60\n",
      "ARG61\n",
      "TRP62\n",
      "TRP63\n",
      "CYS64\n",
      "ASN65\n",
      "ASP66\n",
      "GLY67\n",
      "ARG68\n",
      "THR69\n",
      "PRO70\n",
      "GLY71\n",
      "SER72\n",
      "ARG73\n",
      "ASN74\n",
      "LEU75\n",
      "CYS76\n",
      "ASN77\n",
      "ILE78\n",
      "PRO79\n",
      "CYS80\n",
      "SER81\n",
      "ALA82\n",
      "LEU83\n",
      "LEU84\n",
      "SER85\n",
      "SER86\n",
      "ASP87\n",
      "ILE88\n",
      "THR89\n",
      "ALA90\n",
      "SER91\n",
      "VAL92\n",
      "ASN93\n",
      "CYS94\n",
      "ALA95\n",
      "LYS96\n",
      "LYS97\n",
      "ILE98\n",
      "VAL99\n",
      "SER100\n",
      "ASP101\n",
      "GLY102\n",
      "ASN103\n",
      "GLY104\n",
      "MET105\n",
      "ASN106\n",
      "ALA107\n",
      "TRP108\n",
      "VAL109\n",
      "ALA110\n",
      "TRP111\n",
      "ARG112\n",
      "ASN113\n",
      "ARG114\n",
      "CYS115\n",
      "LYS116\n",
      "GLY117\n",
      "THR118\n",
      "ASP119\n",
      "VAL120\n",
      "GLN121\n",
      "ALA122\n",
      "TRP123\n",
      "ILE124\n",
      "ARG125\n",
      "GLY126\n",
      "CYS127\n",
      "ARG128\n",
      "LEU129\n",
      "Total number of beads at the residue level = 129\n",
      "Assigning Translation Axes @ residue level-> Done\n",
      "Assigning Rotational Axes @ residue level->\n",
      "    1     2     3     4     5 \n",
      "    6     7     8     9    10 \n",
      "   11    12    13    14    15 \n",
      "   16    17    18    19    20 \n",
      "   21    22    23    24    25 \n",
      "   26    27    28    29    30 \n",
      "   31    32    33    34    35 \n",
      "   36    37    38    39    40 \n",
      "   41    42    43    44    45 \n",
      "   46    47    48    49    50 \n",
      "   51    52    53    54    55 \n",
      "   56    57    58    59    60 \n",
      "   61    62    63    64    65 \n",
      "   66    67    68    69    70 \n",
      "   71    72    73    74    75 \n",
      "   76    77    78    79    80 \n",
      "   81    82    83    84    85 \n",
      "   86    87    88    89    90 \n",
      "   91    92    93    94    95 \n",
      "   96    97    98    99   100 \n",
      "  101   102   103   104   105 \n",
      "  106   107   108   109   110 \n",
      "  111   112   113   114   115 \n",
      "  116   117   118   119   120 \n",
      "  121   122   123   124   125 \n",
      "  126   127   128   129 \n",
      "Done\n",
      "Updating Local forces-> Done\n",
      "Updating Local coordinates-> Done\n",
      "Updating Local torques-> Done\n",
      "Weighting forces and torques-> Done\n",
      "Updating the submatrices ... \n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "Done\n",
      "Generating Quadrants-> Done\n",
      "Diagonalizing-> Done\n",
      "Changing the units of eigen values to SI units-> Done\n",
      "Sorting spectrum in ascending order of frequencies-> Done\n",
      "Entropy values:\n",
      "FF Entropy (Residue level)               : nan J/mol/K\n",
      "TT Entropy (Residue level)               : nan J/mol/K\n",
      "res_entropyFF = nan\n",
      "res_entropyTT = nan\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/FunctionCollection/EntropyFunctions.py:47: RuntimeWarning: invalid value encountered in sqrt\n",
      "  return nmp.sqrt((arg_lambdas)/UAC.get_KT2J(arg_temper))/(2*nmp.pi)\n",
      "/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/FunctionCollection/EntropyFunctions.py:59: RuntimeWarning: invalid value encountered in sqrt\n",
      "  afac = UAC.M2ANG * UAC.sqrtKG2AMU * nmp.divide(UAC.get_KT2J(arg_temper), nmp.sqrt(arg_lambdas))\n"
     ]
    }
   ],
   "source": [
    "res_entropyFF, res_entropyTT = EF.compute_entropy_residue_level(\n",
    "    arg_hostDataContainer = dataContainer,\n",
    "    arg_outFile = outfile,\n",
    "    arg_selector = selection_string, \n",
    "    arg_moutFile = moutFile,\n",
    "    arg_nmdFile = nmdFile,\n",
    "    arg_fScale = fScale,\n",
    "    arg_tScale = tScale,\n",
    "    arg_temper = temper,\n",
    "    arg_verbose = verbose,\n",
    ")\n",
    "# the result is Nan due to not enough sampling time see FAQ\n",
    "print(f\"res_entropyFF = {res_entropyFF}\")\n",
    "print(f\"res_entropyTT = {res_entropyTT}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "bcc345e5-0bed-430e-bde8-6141bcbd18c4",
   "metadata": {},
   "source": [
    "### United Atom Level\n",
    "$S^{transvib}_{UA} + S^{rovib}_{UA}$"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "1b71a4c3-bfe5-47e9-8206-a362479d1883",
   "metadata": {
    "tags": []
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (20, 20)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (42,42) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (12, 12)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (13, 13)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (36,36) -> (17, 17)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (12, 12)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (17, 17)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (36,36) -> (17, 17)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (30,30) -> (13, 13)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (17, 17)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (17, 17)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (13, 13)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (13, 13)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (36,36) -> (17, 17)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (42,42) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (12, 12)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (42,42) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (13, 13)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (9, 9)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (12, 12)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (12, 12)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (11, 11)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (42,42) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (42,42) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (21,21) -> (12, 12)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (13, 13)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (15,15) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (10, 10)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (42,42) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (18,18) -> (7, 7)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (24,24) -> (15, 15)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (27,27) -> (19, 19)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (33,33) -> (21, 21)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "Finished updating submatrix FF\n",
      "Finished updating submatrix TT\n",
      "A shape change has occured (12,12) -> (5, 5)\n",
      "\n",
      "\n",
      "\n",
      "    RESNAME  RESID  FF_ENTROPY(J/mol/K)  TT_ENTROPY(J/mol/K)\n",
      "0       LYS      1            47.664564            20.505898\n",
      "1       VAL      2            24.011823            21.313504\n",
      "2       PHE      3            55.958434            10.193560\n",
      "3       GLY      4             2.999624             3.759251\n",
      "4       ARG      5            61.456708            17.730948\n",
      "..      ...    ...                  ...                  ...\n",
      "124     ARG    125            63.140374            16.711839\n",
      "125     GLY    126             2.895269             3.177767\n",
      "126     CYS    127            17.202678             4.426629\n",
      "127     ARG    128            53.673302            18.049308\n",
      "128     LEU    129            42.255384            21.776413\n",
      "\n",
      "[129 rows x 4 columns]\n",
      "UA_entropyFF = 3963.009085087373\n",
      "UA_entropyTT = 1482.9513921402554\n",
      "Per residue entropy:\n",
      "    RESNAME  RESID  FF_ENTROPY(J/mol/K)  TT_ENTROPY(J/mol/K)\n",
      "0       LYS      1               47.665               20.506\n",
      "1       VAL      2               24.012               21.314\n",
      "2       PHE      3               55.958               10.194\n",
      "3       GLY      4                3.000                3.759\n",
      "4       ARG      5               61.457               17.731\n",
      "5       CYS      6               16.617                4.608\n",
      "6       GLU      7               40.213                6.854\n",
      "7       LEU      8               30.511               22.836\n",
      "8       ALA      9                9.147                9.448\n",
      "9       ALA     10                8.473                9.005\n",
      "10      ALA     11                9.669               11.628\n",
      "11      MET     12               43.278               18.025\n",
      "12      LYS     13               46.282               17.108\n",
      "13      ARG     14               59.491               16.975\n",
      "14      HIS     15               40.136                7.114\n",
      "15      GLY     16                3.172                3.808\n",
      "16      LEU     17               36.618               25.058\n",
      "17      ASP     18               29.500                5.330\n",
      "18      ASN     19               28.558                7.565\n",
      "19      TYR     20               67.413               11.335\n",
      "20      ARG     21               60.890               19.746\n",
      "21      GLY     22                3.073                4.075\n",
      "22      TYR     23               64.252               11.145\n",
      "23      SER     24               16.112                5.778\n",
      "24      LEU     25               33.514               22.676\n",
      "25      GLY     26                3.979                3.685\n",
      "26      ASN     27               29.926                8.110\n",
      "27      TRP     28               85.491               12.250\n",
      "28      VAL     29               25.992               19.532\n",
      "29      CYS     30               17.641                4.288\n",
      "30      ALA     31                9.177               10.248\n",
      "31      ALA     32                7.694               11.034\n",
      "32      LYS     33               40.827               16.918\n",
      "33      PHE     34               49.631                8.741\n",
      "34      GLU     35               35.417                4.892\n",
      "35      SER     36               15.259                5.150\n",
      "36      ASN     37               28.803                7.545\n",
      "37      PHE     38               46.906               10.150\n",
      "38      ASN     39               30.360                8.962\n",
      "39      THR     40               25.959               13.927\n",
      "40      GLN     41               37.043               11.295\n",
      "41      ALA     42                9.097                9.656\n",
      "42      THR     43               26.935               11.843\n",
      "43      ASN     44               31.399                8.968\n",
      "44      ARG     45               55.807               17.431\n",
      "45      ASN     46               27.882                7.341\n",
      "46      THR     47               24.190               11.782\n",
      "47      ASP     48               27.283                4.726\n",
      "48      GLY     49                2.713                4.136\n",
      "49      SER     50               14.932                6.038\n",
      "50      THR     51               24.794               11.252\n",
      "51      ASP     52               30.160                3.031\n",
      "52      TYR     53               62.321                8.692\n",
      "53      GLY     54                3.338                3.315\n",
      "54      ILE     55               36.257               24.304\n",
      "55      LEU     56               33.649               20.504\n",
      "56      GLN     57               40.068               13.830\n",
      "57      ILE     58               35.351               23.956\n",
      "58      ASN     59               34.133                7.317\n",
      "59      SER     60               16.537                6.391\n",
      "60      ARG     61               60.919               17.611\n",
      "61      TRP     62               72.961               11.535\n",
      "62      TRP     63               82.282               11.660\n",
      "63      CYS     64               16.232                5.647\n",
      "64      ASN     65               31.015                8.000\n",
      "65      ASP     66               30.281                4.036\n",
      "66      GLY     67                3.565                4.403\n",
      "67      ARG     68               55.927               19.637\n",
      "68      THR     69               24.661               12.365\n",
      "69      PRO     70               17.745                8.285\n",
      "70      GLY     71                2.506                3.780\n",
      "71      SER     72               16.323                6.312\n",
      "72      ARG     73               62.589               19.218\n",
      "73      ASN     74               32.753                8.413\n",
      "74      LEU     75               34.744               24.451\n",
      "75      CYS     76               17.673                3.596\n",
      "76      ASN     77               28.534                7.736\n",
      "77      ILE     78               31.988               22.941\n",
      "78      PRO     79               18.184                9.285\n",
      "79      CYS     80               17.740                3.788\n",
      "80      SER     81               15.497                5.656\n",
      "81      ALA     82                8.700               10.753\n",
      "82      LEU     83               33.247               21.425\n",
      "83      LEU     84               33.519               22.381\n",
      "84      SER     85               16.122                6.542\n",
      "85      SER     86               16.735                6.222\n",
      "86      ASP     87               28.866                4.817\n",
      "87      ILE     88               35.424               24.169\n",
      "88      THR     89               28.028               12.273\n",
      "89      ALA     90                8.834               12.524\n",
      "90      SER     91               18.020                6.087\n",
      "91      VAL     92               25.306               18.856\n",
      "92      ASN     93               28.827                6.558\n",
      "93      CYS     94               17.726                4.563\n",
      "94      ALA     95                8.972               10.692\n",
      "95      LYS     96               43.503               21.195\n",
      "96      LYS     97               41.549               17.780\n",
      "97      ILE     98               34.466               22.540\n",
      "98      VAL     99               24.460               19.535\n",
      "99      SER    100               14.412                4.680\n",
      "100     ASP    101               29.641                5.317\n",
      "101     GLY    102                3.245                4.314\n",
      "102     ASN    103               29.878                7.846\n",
      "103     GLY    104                3.379                3.605\n",
      "104     MET    105               41.603               18.059\n",
      "105     ASN    106               32.244                6.004\n",
      "106     ALA    107                7.905               12.311\n",
      "107     TRP    108               67.997               11.805\n",
      "108     VAL    109               27.117               20.986\n",
      "109     ALA    110                9.354                9.803\n",
      "110     TRP    111               83.529               12.350\n",
      "111     ARG    112               64.911               18.844\n",
      "112     ASN    113               28.345                7.407\n",
      "113     ARG    114               57.635               17.376\n",
      "114     CYS    115               15.748                2.943\n",
      "115     LYS    116               40.714               17.680\n",
      "116     GLY    117                2.618                2.423\n",
      "117     THR    118               25.468               13.182\n",
      "118     ASP    119               28.226                4.655\n",
      "119     VAL    120               25.895               20.559\n",
      "120     GLN    121               38.428               10.389\n",
      "121     ALA    122                8.764               10.153\n",
      "122     TRP    123               71.200               12.010\n",
      "123     ILE    124               33.199               21.979\n",
      "124     ARG    125               63.140               16.712\n",
      "125     GLY    126                2.895                3.178\n",
      "126     CYS    127               17.203                4.427\n",
      "127     ARG    128               53.673               18.049\n",
      "128     LEU    129               42.255               21.776\n"
     ]
    }
   ],
   "source": [
    "UA_entropyFF, UA_entropyTT, res_df = EF.compute_entropy_UA_level_multiprocess(\n",
    "    arg_hostDataContainer = dataContainer,\n",
    "    arg_outFile = outfile,\n",
    "    arg_selector = selection_string, \n",
    "    arg_moutFile = moutFile,\n",
    "    arg_nmdFile = nmdFile,\n",
    "    arg_fScale = fScale,\n",
    "    arg_tScale = tScale,\n",
    "    arg_temper = temper,\n",
    "    arg_verbose = verbose,\n",
    "    arg_csv_out= csv_out,\n",
    "    arg_thread = thread\n",
    ")\n",
    "print(f\"UA_entropyFF = {UA_entropyFF}\")\n",
    "print(f\"UA_entropyTT = {UA_entropyTT}\")\n",
    "print(\"Per residue entropy:\")\n",
    "import pandas as pd\n",
    "with pd.option_context('display.max_rows', None,\n",
    "                       'display.max_columns', None,\n",
    "                       'display.precision', 3,\n",
    "                       ):\n",
    "    print(res_df)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0acb332e-4983-4ff8-ae68-48a7e0b17ecb",
   "metadata": {},
   "source": [
    "### Topographical entropy\n",
    "$S^{topo}_{UA}$"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "ae1a1df9-8f19-4618-8e84-7403edf6905f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "------------------------------------------------------------\n",
      "Topographical entropy of BB dihedrals \n",
      " computed using the pLogp formalism\n",
      "------------------------------------------------------------\n",
      "Found a total of 886 BB dihedrals.\n",
      "Dihedral 143  145  147  153   : -0.0000 (   10)\n",
      "Dihedral 1136 1151 1153 1155  : -0.0000 (-10000)\n",
      "Dihedral 650  660  662  664   : -0.0000 (-10000)\n",
      "Dihedral 1312 1311 1313 1315  : -0.0000 (-10000)\n",
      "Dihedral 1397 1399 1405 1407  : 2.0939 (   94)\n",
      "Dihedral 67   69   89   91    : 0.4618 (    5)\n",
      "Dihedral 1073 1064 1065 1076  : -0.0000 (   70)\n",
      "Dihedral 1824 1832 1830 1831  : -0.0000 (-10000)\n",
      "Dihedral 1009 1017 1019 1021  : -0.0000 (-10000)\n",
      "Dihedral 153  155  157  159   : -0.0000 (   11)\n",
      "Dihedral 383  398  400  402   : -0.0000 (-10000)\n",
      "Dihedral 1064 1065 1076 1078  : 2.4983 (   70)\n",
      "Dihedral 537  535  546  548   : 5.7301 (   35)\n",
      "Dihedral 636  638  640  646   : 0.8087 (   42)\n",
      "Dihedral 758  760  770  772   : -0.0000 (   51)\n",
      "Dihedral 1369 1381 1383 1385  : -0.0000 (-10000)\n",
      "Dihedral 40   42   58   60    : -0.0000 (    3)\n",
      "Dihedral 1152 1151 1153 1155  : -0.0000 (-10000)\n",
      "Dihedral 1301 1303 1311 1313  : -0.0000 (   87)\n",
      "Dihedral 463  471  469  470   : -0.0000 (-10000)\n",
      "Dihedral 680  678  698  700   : 0.4618 (   45)\n",
      "Dihedral 1218 1220 1222 1224  : -0.0000 (   81)\n",
      "Dihedral 1405 1407 1409 1415  : -0.0000 (   95)\n",
      "Dihedral 770  772  774  782   : -0.0000 (   52)\n",
      "Dihedral 370  372  379  381   : -0.0000 (   24)\n",
      "Dihedral 120  118  133  135   : 1.8735 (    8)\n",
      "Dihedral 1614 1628 1626 1627  : -0.0000 (-10000)\n",
      "Dihedral 760  770  772  774   : -0.0000 (-10000)\n",
      "Dihedral 1260 1262 1277 1279  : -0.0000 (   84)\n",
      "Dihedral 1199 1197 1208 1210  : -0.0000 (   79)\n",
      "Dihedral 353  351  368  370   : 0.8087 (   23)\n",
      "Dihedral 99   101  103  105   : -0.0000 (    7)\n",
      "Dihedral 1662 1664 1684 1686  : 4.0199 (  112)\n",
      "Dihedral 1824 1830 1832 1834  : -0.0000 (-10000)\n",
      "Dihedral 1939 1938 1940 1942  : -0.0000 (-10000)\n",
      "Dihedral 411  409  419  421   : 3.3461 (   27)\n",
      "Dihedral 561  571  573  575   : -0.0000 (-10000)\n",
      "Dihedral 1212 1220 1218 1219  : -0.0000 (-10000)\n",
      "Dihedral 517  515  531  533   : 4.9082 (   34)\n",
      "Dihedral 571  573  575  591   : 3.4931 (   38)\n",
      "Dihedral 983  985  991  993   : -0.0000 (   64)\n",
      "Dihedral 548  550  557  559   : 5.3651 (   36)\n",
      "Dihedral 1179 1194 1196 1205  : -0.0000 (-10000)\n",
      "Dihedral 561  573  571  572   : -0.0000 (-10000)\n",
      "Dihedral 169  167  180  182   : 5.4624 (   12)\n",
      "Dihedral 285  295  297  299   : -0.0000 (-10000)\n",
      "Dihedral 1258 1260 1262 1277  : -0.0000 (   84)\n",
      "Dihedral 997  995  1005 1007  : -0.0000 (   65)\n",
      "Dihedral 153  155  157  163   : -0.0000 (   11)\n",
      "Dihedral 1153 1155 1161 1163  : -0.0000 (   76)\n",
      "Dihedral 605  607  609  619   : -0.0000 (   40)\n",
      "Dihedral 745  747  749  751   : 1.3859 (   50)\n",
      "Dihedral 746  745  747  749   : -0.0000 (-10000)\n",
      "Dihedral 1762 1761 1763 1765  : -0.0000 (-10000)\n",
      "Dihedral 24   26   38   40    : -0.0000 (    2)\n",
      "Dihedral 898  900  902  904   : -0.0000 (   60)\n",
      "Dihedral 1179 1196 1194 1195  : -0.0000 (-10000)\n",
      "Dihedral 1218 1220 1222 1229  : -0.0000 (   81)\n",
      "Dihedral 1017 1019 1021 1024  : -0.0000 (   67)\n",
      "Dihedral 1879 1877 1897 1899  : -0.0000 (  125)\n",
      "Dihedral 1233 1241 1239 1240  : -0.0000 (-10000)\n",
      "Dihedral 1277 1279 1281 1283  : 0.4618 (   85)\n",
      "Dihedral 1305 1303 1311 1313  : -0.0000 (   87)\n",
      "Dihedral 1938 1940 1942 1944  : 1.3859 (  129)\n",
      "Dihedral 1208 1210 1212 1218  : -0.0000 (   80)\n",
      "Dihedral 271  273  281  283   : 5.5457 (   18)\n",
      "Dihedral 660  662  664  666   : 5.3651 (   44)\n",
      "Dihedral 1132 1134 1136 1138  : -0.0000 (   75)\n",
      "Dihedral 1439 1441 1459 1461  : 4.5590 (   97)\n",
      "Dihedral 443  445  447  459   : -0.0000 (   29)\n",
      "Dihedral 1443 1441 1459 1461  : 5.2534 (   97)\n",
      "Dihedral 1095 1094 1096 1098  : -0.0000 (-10000)\n",
      "Dihedral 1916 1918 1938 1940  : 4.3579 (  128)\n",
      "Dihedral 546  548  550  552   : 5.6151 (   36)\n",
      "Dihedral 664  676  674  675   : -0.0000 (-10000)\n",
      "Dihedral 137  145  143  144   : -0.0000 (-10000)\n",
      "Dihedral 1906 1908 1914 1916  : -0.0000 (  127)\n",
      "Dihedral 829  831  833  848   : -0.0000 (   56)\n",
      "Dihedral 1005 1007 1009 1017  : -0.0000 (   66)\n",
      "Dihedral 471  473  479  481   : 3.1922 (   31)\n",
      "Dihedral 981  983  985  991   : 2.0939 (   64)\n",
      "Dihedral 1688 1698 1700 1702  : -0.0000 (-10000)\n",
      "Dihedral 573  575  591  593   : -0.0000 (   38)\n",
      "Dihedral 483  491  489  490   : -0.0000 (-10000)\n",
      "Dihedral 143  145  147  149   : -0.0000 (   10)\n",
      "Dihedral 405  407  409  419   : -0.0000 (   27)\n",
      "Dihedral 62   65   67   69    : -0.0000 (-10000)\n",
      "Dihedral 963  961  981  983   : 3.4931 (   63)\n",
      "Dihedral 133  135  137  139   : -0.0000 (    9)\n",
      "Dihedral 182  184  202  204   : 2.4983 (   13)\n",
      "Dihedral 1722 1724 1726 1728  : 0.8087 (  115)\n",
      "Dihedral 1830 1832 1834 1836  : -0.0000 (  123)\n",
      "Dihedral 1908 1914 1916 1918  : -0.0000 (-10000)\n",
      "Dihedral 1834 1856 1854 1855  : -0.0000 (-10000)\n",
      "Dihedral 913  935  933  934   : -0.0000 (-10000)\n",
      "Dihedral 961  983  981  982   : -0.0000 (-10000)\n",
      "Dihedral 664  674  676  678   : -0.0000 (-10000)\n",
      "Dihedral 1240 1239 1241 1243  : -0.0000 (-10000)\n",
      "Dihedral 1736 1754 1756 1758  : -0.0000 (-10000)\n",
      "Dihedral 702  712  714  716   : -0.0000 (-10000)\n",
      "Dihedral 1194 1197 1196 1205  : -0.0000 (   79)\n",
      "Dihedral 144  143  145  147   : -0.0000 (-10000)\n",
      "Dihedral 1120 1122 1132 1134  : -0.0000 (   74)\n",
      "Dihedral 1821 1820 1822 1824  : -0.0000 (-10000)\n",
      "Dihedral 1586 1588 1590 1610  : -0.0000 (  108)\n",
      "Dihedral 1179 1194 1196 1197  : -0.0000 (-10000)\n",
      "Dihedral 89   91   93   95    : -0.0000 (    6)\n",
      "Dihedral 718  716  726  728   : 1.8735 (   47)\n",
      "Dihedral 409  421  419  420   : -0.0000 (-10000)\n",
      "Dihedral 958  957  959  961   : -0.0000 (-10000)\n",
      "Dihedral 854  852  865  867   : 2.8621 (   57)\n",
      "Dihedral 163  165  167  169   : -0.0000 (   12)\n",
      "Dihedral 1545 1547 1549 1551  : -0.0000 (  105)\n",
      "Dihedral 256  254  269  271   : 0.8087 (   17)\n",
      "Dihedral 480  479  481  483   : -0.0000 (-10000)\n",
      "Dihedral 320  340  342  344   : -0.0000 (-10000)\n",
      "Dihedral 105  103  114  116   : 2.0939 (    7)\n",
      "Dihedral 1858 1875 1873 1874  : -0.0000 (-10000)\n",
      "Dihedral 1233 1239 1241 1243  : -0.0000 (-10000)\n",
      "Dihedral 934  933  935  937   : -0.0000 (-10000)\n",
      "Dihedral 1638 1640 1660 1662  : 3.1922 (  111)\n",
      "Dihedral 852  865  867  869   : -0.0000 (-10000)\n",
      "Dihedral 1417 1419 1437 1439  : 3.1922 (   96)\n",
      "Dihedral 902  911  909  910   : -0.0000 (-10000)\n",
      "Dihedral 65   67   69   71    : -0.0000 (    5)\n",
      "Dihedral 1831 1830 1832 1834  : -0.0000 (-10000)\n",
      "Dihedral 833  848  850  852   : -0.0000 (-10000)\n",
      "Dihedral 287  285  295  297   : 0.4618 (   19)\n",
      "Dihedral 347  349  351  353   : -0.0000 (   23)\n",
      "Dihedral 425  423  443  445   : 5.4155 (   28)\n",
      "Dihedral 42   58   60   62    : -0.0000 (-10000)\n",
      "Dihedral 1052 1062 1064 1065  : -0.0000 (-10000)\n",
      "Dihedral 1610 1612 1614 1616  : -0.0000 (  109)\n",
      "Dihedral 1592 1590 1610 1612  : -0.0000 (  108)\n",
      "Dihedral 347  349  351  368   : -0.0000 (   23)\n",
      "Dihedral 1642 1640 1660 1662  : 4.3579 (  111)\n",
      "Dihedral 1241 1243 1258 1260  : 2.4983 (   83)\n",
      "Dihedral 164  163  165  167   : -0.0000 (-10000)\n",
      "Dihedral 1860 1858 1873 1875  : -0.0000 (  124)\n",
      "Dihedral 782  784  786  788   : -0.0000 (   53)\n",
      "Dihedral 716  726  728  730   : -0.0000 (-10000)\n",
      "Dihedral 1330 1332 1334 1336  : -0.0000 (   89)\n",
      "Dihedral 368  370  372  379   : -0.0000 (   24)\n",
      "Dihedral 473  481  479  480   : -0.0000 (-10000)\n",
      "Dihedral 1336 1334 1344 1346  : 2.6848 (   89)\n",
      "Dihedral 295  297  299  316   : -0.0000 (   20)\n",
      "Dihedral 1539 1538 1540 1542  : 0.4618 (-10000)\n",
      "Dihedral 1162 1161 1163 1165  : -0.0000 (-10000)\n",
      "Dihedral 351  368  370  372   : -0.0000 (-10000)\n",
      "Dihedral 652  650  660  662   : 1.3859 (   43)\n",
      "Dihedral 1877 1897 1899 1901  : -0.0000 (-10000)\n",
      "Dihedral 1460 1459 1461 1463  : -0.0000 (-10000)\n",
      "Dihedral 747  749  756  758   : -0.0000 (   50)\n",
      "Dihedral 1873 1875 1877 1897  : -0.0000 (  125)\n",
      "Dihedral 157  165  163  164   : -0.0000 (-10000)\n",
      "Dihedral 157  163  165  167   : -0.0000 (-10000)\n",
      "Dihedral 513  515  531  533   : 5.3111 (   34)\n",
      "Dihedral 776  774  782  784   : -0.0000 (   52)\n",
      "Dihedral 1611 1610 1612 1614  : -0.0000 (-10000)\n",
      "Dihedral 885  884  886  888   : -0.0000 (-10000)\n",
      "Dihedral 849  848  850  852   : -0.0000 (-10000)\n",
      "Dihedral 937  959  957  958   : -0.0000 (-10000)\n",
      "Dihedral 850  852  865  867   : 0.8087 (   57)\n",
      "Dihedral 1732 1734 1736 1738  : 3.6337 (  116)\n",
      "Dihedral 1176 1175 1177 1179  : -0.0000 (-10000)\n",
      "Dihedral 985  993  991  992   : -0.0000 (-10000)\n",
      "Dihedral 1175 1177 1179 1181  : 5.5457 (   78)\n",
      "Dihedral 1067 1065 1076 1078  : 3.1922 (   70)\n",
      "Dihedral 805  807  810  812   : -0.0000 (   54)\n",
      "Dihedral 1897 1899 1901 1904  : 0.4618 (  126)\n",
      "Dihedral 254  271  269  270   : -0.0000 (-10000)\n",
      "Dihedral 1299 1301 1303 1311  : 0.4618 (   87)\n",
      "Dihedral 1660 1662 1664 1666  : -0.0000 (  112)\n",
      "Dihedral 756  758  760  762   : 1.8735 (   51)\n",
      "Dihedral 1518 1517 1519 1521  : 0.4618 (-10000)\n",
      "Dihedral 1224 1222 1229 1231  : 3.0310 (   81)\n",
      "Dihedral 349  351  368  370   : 0.8087 (   23)\n",
      "Dihedral 902  909  911  913   : -0.0000 (-10000)\n",
      "Dihedral 1177 1179 1194 1196  : -0.0000 (   78)\n",
      "Dihedral 959  961  981  983   : 3.8968 (   63)\n",
      "Dihedral 1089 1087 1094 1096  : 3.6337 (   72)\n",
      "Dihedral 607  609  619  621   : 5.6448 (   40)\n",
      "Dihedral 473  479  481  483   : -0.0000 (-10000)\n",
      "Dihedral 511  513  515  531   : -0.0000 (   34)\n",
      "Dihedral 1777 1779 1787 1789  : 3.8968 (  119)\n",
      "Dihedral 385  383  398  400   : 5.7301 (   25)\n",
      "Dihedral 557  559  561  571   : 1.3859 (   37)\n",
      "Dihedral 625  623  636  638   : 0.8087 (   41)\n",
      "Dihedral 1085 1087 1094 1096  : 3.6337 (   72)\n",
      "Dihedral 421  423  443  445   : 5.3651 (   28)\n",
      "Dihedral 772  774  782  784   : -0.0000 (   52)\n",
      "Dihedral 1024 1026 1028 1030  : 4.4608 (   68)\n",
      "Dihedral 700  702  712  714   : -0.0000 (   46)\n",
      "Dihedral 1765 1775 1777 1779  : -0.0000 (-10000)\n",
      "Dihedral 1235 1233 1239 1241  : 3.6337 (   82)\n",
      "Dihedral 1576 1578 1580 1582  : -0.0000 (  107)\n",
      "Dihedral 1395 1397 1399 1401  : -0.0000 (   94)\n",
      "Dihedral 1637 1636 1638 1640  : -0.0000 (-10000)\n",
      "Dihedral 1855 1854 1856 1858  : -0.0000 (-10000)\n",
      "Dihedral 1905 1904 1906 1908  : -0.0000 (-10000)\n",
      "Dihedral 1080 1083 1085 1087  : -0.0000 (-10000)\n",
      "Dihedral 1157 1155 1161 1163  : -0.0000 (   76)\n",
      "Dihedral 116  118  133  135   : 1.6384 (    8)\n",
      "Dihedral 1568 1566 1576 1578  : -0.0000 (  106)\n",
      "Dihedral 676  678  698  700   : -0.0000 (   45)\n",
      "Dihedral 270  269  271  273   : -0.0000 (-10000)\n",
      "Dihedral 1222 1231 1229 1230  : -0.0000 (-10000)\n",
      "Dihedral 592  591  593  595   : -0.0000 (-10000)\n",
      "Dihedral 623  638  636  637   : -0.0000 (-10000)\n",
      "Dihedral 1262 1279 1277 1278  : -0.0000 (-10000)\n",
      "Dihedral 103  114  116  118   : -0.0000 (-10000)\n",
      "Dihedral 1259 1258 1260 1262  : -0.0000 (-10000)\n",
      "Dihedral 591  593  595  597   : -0.0000 (   39)\n",
      "Dihedral 230  243  245  247   : -0.0000 (-10000)\n",
      "Dihedral 712  714  716  718   : -0.0000 (   47)\n",
      "Dihedral 1317 1315 1330 1332  : -0.0000 (   88)\n",
      "Dihedral 400  402  405  407   : 3.4931 (   26)\n",
      "Dihedral 591  593  595  605   : -0.0000 (   39)\n",
      "Dihedral 1910 1908 1914 1916  : -0.0000 (  127)\n",
      "Dihedral 1545 1547 1549 1562  : -0.0000 (  105)\n",
      "Dihedral 575  591  593  595   : -0.0000 (-10000)\n",
      "Dihedral 90   89   91   93    : -0.0000 (-10000)\n",
      "Dihedral 550  559  557  558   : -0.0000 (-10000)\n",
      "Dihedral 619  621  623  636   : -0.0000 (   41)\n",
      "Dihedral 95   93   99   101   : 5.0579 (    6)\n",
      "Dihedral 399  398  400  402   : -0.0000 (-10000)\n",
      "Dihedral 1874 1873 1875 1877  : -0.0000 (-10000)\n",
      "Dihedral 1832 1834 1854 1856  : 1.6384 (  123)\n",
      "Dihedral 1395 1397 1399 1405  : -0.0000 (   94)\n",
      "Dihedral 1588 1590 1610 1612  : -0.0000 (  108)\n",
      "Dihedral 595  605  607  609   : -0.0000 (-10000)\n",
      "Dihedral 732  730  738  740   : 3.8968 (   48)\n",
      "Dihedral 1765 1777 1775 1776  : -0.0000 (-10000)\n",
      "Dihedral 1024 1026 1028 1048  : 4.1376 (   68)\n",
      "Dihedral 1820 1822 1824 1830  : -0.0000 (  122)\n",
      "Dihedral 459  461  463  469   : 0.4618 (   30)\n",
      "Dihedral 1354 1356 1358 1360  : -0.0000 (   91)\n",
      "Dihedral 379  381  383  385   : 0.4618 (   25)\n",
      "Dihedral 531  533  535  546   : -0.0000 (   35)\n",
      "Dihedral 463  469  471  473   : -0.0000 (-10000)\n",
      "Dihedral 884  886  888  898   : -0.0000 (   59)\n",
      "Dihedral 147  155  153  154   : -0.0000 (-10000)\n",
      "Dihedral 1509 1517 1519 1521  : -0.0000 (-10000)\n",
      "Dihedral 1411 1409 1415 1417  : 5.7301 (   95)\n",
      "Dihedral 811  810  812  814   : -0.0000 (-10000)\n",
      "Dihedral 1494 1496 1498 1500  : -0.0000 (  100)\n",
      "Dihedral 26   38   40   42    : -0.0000 (-10000)\n",
      "Dihedral 783  782  784  786   : -0.0000 (-10000)\n",
      "Dihedral 660  662  664  674   : 4.5590 (   44)\n",
      "Dihedral 423  443  445  447   : -0.0000 (-10000)\n",
      "Dihedral 1791 1805 1803 1804  : -0.0000 (-10000)\n",
      "Dihedral 1098 1118 1120 1122  : -0.0000 (-10000)\n",
      "Dihedral 281  283  285  287   : 0.4618 (   19)\n",
      "Dihedral 1303 1311 1313 1315  : -0.0000 (-10000)\n",
      "Dihedral 619  621  623  625   : -0.0000 (   41)\n",
      "Dihedral 1580 1586 1588 1590  : -0.0000 (-10000)\n",
      "Dihedral 4    22   24   26    : -0.0000 (-10000)\n",
      "Dihedral 1938 1940 1942 1957  : 0.4618 (  129)\n",
      "Dihedral 714  716  726  728   : 3.0310 (   47)\n",
      "Dihedral 867  869  884  886   : -0.0000 (   58)\n",
      "Dihedral 1836 1834 1854 1856  : 0.8087 (  123)\n",
      "Dihedral 1346 1348 1354 1356  : 4.0199 (   90)\n",
      "Dihedral 1419 1439 1437 1438  : -0.0000 (-10000)\n",
      "Dihedral 1311 1313 1315 1317  : -0.0000 (   88)\n",
      "Dihedral 1494 1496 1498 1505  : -0.0000 (  100)\n",
      "Dihedral 1587 1586 1588 1590  : -0.0000 (-10000)\n",
      "Dihedral 447  461  459  460   : -0.0000 (-10000)\n",
      "Dihedral 1195 1194 1196 1197  : -0.0000 (-10000)\n",
      "Dihedral 515  531  533  535   : -0.0000 (-10000)\n",
      "Dihedral 1350 1348 1354 1356  : 4.4608 (   90)\n",
      "Dihedral 637  636  638  640   : -0.0000 (-10000)\n",
      "Dihedral 341  340  342  344   : -0.0000 (-10000)\n",
      "Dihedral 39   38   40   42    : -0.0000 (-10000)\n",
      "Dihedral 1822 1824 1830 1832  : 5.6941 (  122)\n",
      "Dihedral 114  116  118  120   : -0.0000 (    8)\n",
      "Dihedral 899  898  900  902   : -0.0000 (-10000)\n",
      "Dihedral 995  1005 1007 1009  : -0.0000 (-10000)\n",
      "Dihedral 756  758  760  770   : 0.4618 (   51)\n",
      "Dihedral 1578 1580 1586 1588  : 4.0199 (  107)\n",
      "Dihedral 167  182  180  181   : -0.0000 (-10000)\n",
      "Dihedral 66   65   67   69    : -0.0000 (-10000)\n",
      "Dihedral 1005 1007 1009 1011  : 0.8087 (   66)\n",
      "Dihedral 1100 1098 1118 1120  : 5.7137 (   73)\n",
      "Dihedral 493  511  513  515   : -0.0000 (-10000)\n",
      "Dihedral 118  135  133  134   : -0.0000 (-10000)\n",
      "Dihedral 1210 1212 1218 1220  : 3.3461 (   80)\n",
      "Dihedral 515  533  531  532   : -0.0000 (-10000)\n",
      "Dihedral 814  831  829  830   : -0.0000 (-10000)\n",
      "Dihedral 1505 1507 1509 1511  : -0.0000 (  101)\n",
      "Dihedral 1820 1822 1824 1826  : -0.0000 (  122)\n",
      "Dihedral 1482 1496 1494 1495  : -0.0000 (-10000)\n",
      "Dihedral 1576 1578 1580 1586  : -0.0000 (  107)\n",
      "Dihedral 620  619  621  623   : -0.0000 (-10000)\n",
      "Dihedral 1278 1277 1279 1281  : -0.0000 (-10000)\n",
      "Dihedral 1775 1777 1779 1787  : -0.0000 (  119)\n",
      "Dihedral 713  712  714  716   : -0.0000 (-10000)\n",
      "Dihedral 1908 1916 1914 1915  : -0.0000 (-10000)\n",
      "Dihedral 898  900  902  909   : -0.0000 (   60)\n",
      "Dihedral 163  165  167  180   : -0.0000 (   12)\n",
      "Dihedral 1281 1290 1288 1289  : -0.0000 (-10000)\n",
      "Dihedral 987  985  991  993   : -0.0000 (   64)\n",
      "Dihedral 1331 1330 1332 1334  : -0.0000 (-10000)\n",
      "Dihedral 786  805  803  804   : -0.0000 (-10000)\n",
      "Dihedral 1459 1461 1463 1478  : -0.0000 (   98)\n",
      "Dihedral 869  886  884  885   : -0.0000 (-10000)\n",
      "Dihedral 1509 1519 1517 1518  : -0.0000 (-10000)\n",
      "Dihedral 552  550  557  559   : 4.3579 (   36)\n",
      "Dihedral 1163 1165 1175 1177  : 1.8735 (   77)\n",
      "Dihedral 1334 1346 1344 1345  : -0.0000 (-10000)\n",
      "Dihedral 1366 1365 1367 1369  : -0.0000 (-10000)\n",
      "Dihedral 227  226  228  230   : -0.0000 (-10000)\n",
      "Dihedral 419  421  423  425   : -0.0000 (   28)\n",
      "Dihedral 1826 1824 1830 1832  : 5.5058 (  122)\n",
      "Dihedral 1345 1344 1346 1348  : -0.0000 (-10000)\n",
      "Dihedral 1194 1196 1197 1199  : -0.0000 (   79)\n",
      "Dihedral 1292 1301 1299 1300  : -0.0000 (-10000)\n",
      "Dihedral 865  867  869  871   : -0.0000 (   58)\n",
      "Dihedral 1076 1078 1080 1083  : 1.3859 (   71)\n",
      "Dihedral 1437 1439 1441 1443  : -0.0000 (   97)\n",
      "Dihedral 1465 1463 1478 1480  : 3.4931 (   98)\n",
      "Dihedral 1208 1210 1212 1214  : -0.0000 (   80)\n",
      "Dihedral 1804 1803 1805 1807  : -0.0000 (-10000)\n",
      "Dihedral 771  770  772  774   : 0.4618 (-10000)\n",
      "Dihedral 1688 1700 1698 1699  : -0.0000 (-10000)\n",
      "Dihedral 611  609  619  621   : 5.6711 (   40)\n",
      "Dihedral 1733 1732 1734 1736  : 2.3017 (-10000)\n",
      "Dihedral 1199 1197 1196 1205  : -0.0000 (   79)\n",
      "Dihedral 1904 1906 1908 1914  : -0.0000 (  127)\n",
      "Dihedral 1898 1897 1899 1901  : -0.0000 (-10000)\n",
      "Dihedral 575  593  591  592   : -0.0000 (-10000)\n",
      "Dihedral 1566 1576 1578 1580  : -0.0000 (-10000)\n",
      "Dihedral 1438 1437 1439 1441  : -0.0000 (-10000)\n",
      "Dihedral 254  269  271  273   : -0.0000 (-10000)\n",
      "Dihedral 483  489  491  493   : -0.0000 (-10000)\n",
      "Dihedral 1507 1509 1517 1519  : 4.6528 (  101)\n",
      "Dihedral 1755 1754 1756 1758  : -0.0000 (-10000)\n",
      "Dihedral 134  133  135  137   : -0.0000 (-10000)\n",
      "Dihedral 646  648  650  652   : 5.1920 (   43)\n",
      "Dihedral 1779 1789 1787 1788  : -0.0000 (-10000)\n",
      "Dihedral 1419 1437 1439 1441  : -0.0000 (-10000)\n",
      "Dihedral 1726 1734 1732 1733  : -0.0000 (-10000)\n",
      "Dihedral 888  898  900  902   : -0.0000 (-10000)\n",
      "Dihedral 1856 1858 1873 1875  : 0.4618 (  124)\n",
      "Dihedral 1062 1065 1064 1073  : -0.0000 (   70)\n",
      "Dihedral 1019 1021 1024 1026  : 3.3461 (   67)\n",
      "Dihedral 1463 1478 1480 1482  : -0.0000 (-10000)\n",
      "Dihedral 1776 1775 1777 1779  : -0.0000 (-10000)\n",
      "Dihedral 935  937  957  959   : -0.0000 (   62)\n",
      "Dihedral 1230 1229 1231 1233  : -0.0000 (-10000)\n",
      "Dihedral 348  347  349  351   : -0.0000 (-10000)\n",
      "Dihedral 1155 1163 1161 1162  : -0.0000 (-10000)\n",
      "Dihedral 1288 1290 1292 1299  : -0.0000 (   86)\n",
      "Dihedral 1564 1566 1576 1578  : 0.4618 (  106)\n",
      "Dihedral 595  607  605  606   : -0.0000 (-10000)\n",
      "Dihedral 447  459  461  463   : -0.0000 (-10000)\n",
      "Dihedral 1209 1208 1210 1212  : -0.0000 (-10000)\n",
      "Dihedral 118  133  135  137   : -0.0000 (-10000)\n",
      "Dihedral 1049 1048 1050 1052  : -0.0000 (-10000)\n",
      "Dihedral 281  283  285  295   : 5.0579 (   19)\n",
      "Dihedral 593  595  605  607   : -0.0000 (   39)\n",
      "Dihedral 58   60   62   65    : -0.0000 (    4)\n",
      "Dihedral 1262 1277 1279 1281  : -0.0000 (-10000)\n",
      "Dihedral 1614 1626 1628 1630  : -0.0000 (-10000)\n",
      "Dihedral 909  911  913  933   : -0.0000 (   61)\n",
      "Dihedral 1698 1700 1702 1704  : 0.8087 (  114)\n",
      "Dihedral 69   91   89   90    : -0.0000 (-10000)\n",
      "Dihedral 38   40   42   44    : -0.0000 (    3)\n",
      "Dihedral 609  621  619  620   : -0.0000 (-10000)\n",
      "Dihedral 1383 1385 1395 1397  : 4.8272 (   93)\n",
      "Dihedral 1914 1916 1918 1920  : 0.4618 (  128)\n",
      "Dihedral 184  204  202  203   : -0.0000 (-10000)\n",
      "Dihedral 114  116  118  133   : -0.0000 (    8)\n",
      "Dihedral 1122 1134 1132 1133  : -0.0000 (-10000)\n",
      "Dihedral 1078 1080 1083 1085  : 0.4618 (   71)\n",
      "Dihedral 1407 1409 1415 1417  : 5.4155 (   95)\n",
      "Dihedral 647  646  648  650   : -0.0000 (-10000)\n",
      "Dihedral 646  648  650  660   : 3.0310 (   43)\n",
      "Dihedral 1009 1019 1017 1018  : -0.0000 (-10000)\n",
      "Dihedral 1133 1132 1134 1136  : -0.0000 (-10000)\n",
      "Dihedral 208  206  226  228   : 5.7301 (   14)\n",
      "Dihedral 203  202  204  206   : -0.0000 (-10000)\n",
      "Dihedral 532  531  533  535   : -0.0000 (-10000)\n",
      "Dihedral 423  445  443  444   : -0.0000 (-10000)\n",
      "Dihedral 1289 1288 1290 1292  : -0.0000 (-10000)\n",
      "Dihedral 1011 1009 1017 1019  : 3.7682 (   66)\n",
      "Dihedral 99   101  103  114   : -0.0000 (    7)\n",
      "Dihedral 605  607  609  611   : -0.0000 (   40)\n",
      "Dihedral 803  805  807  810   : 1.1117 (   54)\n",
      "Dihedral 1700 1702 1722 1724  : 5.7530 (  114)\n",
      "Dihedral 1415 1417 1419 1437  : -0.0000 (   96)\n",
      "Dihedral 1381 1383 1385 1387  : -0.0000 (   93)\n",
      "Dihedral 301  299  316  318   : -0.0000 (   20)\n",
      "Dihedral 38   40   42   58    : -0.0000 (    3)\n",
      "Dihedral 69   89   91   93    : -0.0000 (-10000)\n",
      "Dihedral 283  285  295  297   : -0.0000 (   19)\n",
      "Dihedral 1724 1726 1732 1734  : 5.1269 (  115)\n",
      "Dihedral 1530 1528 1538 1540  : 2.3017 (  103)\n",
      "Dihedral 662  664  674  676   : -0.0000 (   44)\n",
      "Dihedral 1303 1313 1311 1312  : -0.0000 (-10000)\n",
      "Dihedral 546  548  550  557   : 2.4983 (   36)\n",
      "Dihedral 1063 1062 1064 1065  : -0.0000 (-10000)\n",
      "Dihedral 1461 1463 1478 1480  : 2.0939 (   98)\n",
      "Dihedral 1258 1260 1262 1264  : -0.0000 (   84)\n",
      "Dihedral 184  202  204  206   : -0.0000 (-10000)\n",
      "Dihedral 443  445  447  449   : -0.0000 (   29)\n",
      "Dihedral 481  483  489  491   : 4.9850 (   32)\n",
      "Dihedral 1920 1918 1938 1940  : 4.6528 (  128)\n",
      "Dihedral 1441 1459 1461 1463  : -0.0000 (-10000)\n",
      "Dihedral 1354 1356 1358 1365  : -0.0000 (   91)\n",
      "Dihedral 28   26   38   40    : -0.0000 (    2)\n",
      "Dihedral 557  559  561  563   : -0.0000 (   37)\n",
      "Dihedral 1940 1942 1957 1958  : 7.8660 (  129)\n",
      "Dihedral 244  243  245  247   : 1.6384 (-10000)\n",
      "Dihedral 804  803  805  807   : 2.4983 (-10000)\n",
      "Dihedral 1459 1461 1463 1465  : -0.0000 (   98)\n",
      "Dihedral 1901 1904 1906 1908  : -0.0000 (-10000)\n",
      "Dihedral 1313 1315 1330 1332  : -0.0000 (   88)\n",
      "Dihedral 369  368  370  372   : -0.0000 (-10000)\n",
      "Dihedral 1756 1758 1761 1763  : 5.1920 (  117)\n",
      "Dihedral 1358 1365 1367 1369  : -0.0000 (-10000)\n",
      "Dihedral 640  646  648  650   : -0.0000 (-10000)\n",
      "Dihedral 316  318  320  340   : 0.4618 (   21)\n",
      "Dihedral 992  991  993  995   : -0.0000 (-10000)\n",
      "Dihedral 181  180  182  184   : -0.0000 (-10000)\n",
      "Dihedral 1332 1334 1344 1346  : 1.1117 (   89)\n",
      "Dihedral 816  814  829  831   : 5.1920 (   55)\n",
      "Dihedral 1018 1017 1019 1021  : -0.0000 (-10000)\n",
      "Dihedral 1498 1505 1507 1509  : 0.4618 (-10000)\n",
      "Dihedral 186  184  202  204   : 2.6848 (   13)\n",
      "Dihedral 202  204  206  226   : -0.0000 (   14)\n",
      "Dihedral 1787 1789 1791 1803  : -0.0000 (  120)\n",
      "Dihedral 1122 1132 1134 1136  : -0.0000 (-10000)\n",
      "Dihedral 1738 1736 1754 1756  : -0.0000 (  116)\n",
      "Dihedral 1243 1258 1260 1262  : -0.0000 (-10000)\n",
      "Dihedral 774  784  782  783   : -0.0000 (-10000)\n",
      "Dihedral 784  786  803  805   : -0.0000 (   53)\n",
      "Dihedral 115  114  116  118   : -0.0000 (-10000)\n",
      "Dihedral 1511 1509 1517 1519  : 3.7682 (  101)\n",
      "Dihedral 1549 1562 1564 1566  : -0.0000 (-10000)\n",
      "Dihedral 961  981  983  985   : -0.0000 (-10000)\n",
      "Dihedral 1582 1580 1586 1588  : 4.1376 (  107)\n",
      "Dihedral 1050 1052 1062 1064  : -0.0000 (   69)\n",
      "Dihedral 760  772  770  771   : -0.0000 (-10000)\n",
      "Dihedral 937  957  959  961   : 4.3579 (-10000)\n",
      "Dihedral 44   42   58   60    : -0.0000 (    3)\n",
      "Dihedral 135  137  143  145   : 3.1922 (    9)\n",
      "Dihedral 1528 1538 1540 1542  : -0.0000 (-10000)\n",
      "Dihedral 1416 1415 1417 1419  : -0.0000 (-10000)\n",
      "Dihedral 1281 1288 1290 1292  : -0.0000 (-10000)\n",
      "Dihedral 1175 1177 1179 1194  : 3.4931 (   78)\n",
      "Dihedral 1500 1498 1505 1507  : 1.1117 (  100)\n",
      "Dihedral 1549 1564 1562 1563  : -0.0000 (-10000)\n",
      "Dihedral 698  700  702  712   : -0.0000 (   46)\n",
      "Dihedral 640  648  646  647   : -0.0000 (-10000)\n",
      "Dihedral 475  473  479  481   : 2.6848 (   31)\n",
      "Dihedral 609  619  621  623   : -0.0000 (-10000)\n",
      "Dihedral 398  400  402  405   : 0.8087 (   26)\n",
      "Dihedral 383  400  398  399   : -0.0000 (-10000)\n",
      "Dihedral 1065 1078 1076 1077  : -0.0000 (-10000)\n",
      "Dihedral 1229 1231 1233 1239  : -0.0000 (   82)\n",
      "Dihedral 812  814  829  831   : 5.7137 (   55)\n",
      "Dihedral 751  749  756  758   : -0.0000 (   50)\n",
      "Dihedral 911  913  933  935   : 3.7682 (   61)\n",
      "Dihedral 285  297  295  296   : -0.0000 (-10000)\n",
      "Dihedral 1288 1290 1292 1294  : -0.0000 (   86)\n",
      "Dihedral 1385 1397 1395 1396  : -0.0000 (-10000)\n",
      "Dihedral 1524 1526 1528 1530  : 1.1117 (  103)\n",
      "Dihedral 449  447  459  461   : 3.8968 (   29)\n",
      "Dihedral 230  245  243  244   : -0.0000 (-10000)\n",
      "Dihedral 1371 1369 1381 1383  : 2.8621 (   92)\n",
      "Dihedral 1901 1906 1904 1905  : -0.0000 (-10000)\n",
      "Dihedral 1369 1383 1381 1382  : -0.0000 (-10000)\n",
      "Dihedral 1161 1163 1165 1175  : 0.4618 (   77)\n",
      "Dihedral 675  674  676  678   : -0.0000 (-10000)\n",
      "Dihedral 1686 1688 1698 1700  : 4.6528 (  113)\n",
      "Dihedral 1525 1524 1526 1528  : -0.0000 (-10000)\n",
      "Dihedral 374  372  379  381   : -0.0000 (   24)\n",
      "Dihedral 740  742  745  747   : 2.0939 (   49)\n",
      "Dihedral 1482 1494 1496 1498  : -0.0000 (-10000)\n",
      "Dihedral 957  959  961  963   : -0.0000 (   63)\n",
      "Dihedral 728  730  738  740   : 4.1376 (   48)\n",
      "Dihedral 1367 1369 1381 1383  : 1.1117 (   92)\n",
      "Dihedral 469  471  473  479   : -0.0000 (   31)\n",
      "Dihedral 1781 1779 1787 1789  : 4.0199 (  119)\n",
      "Dihedral 957  959  961  981   : -0.0000 (   63)\n",
      "Dihedral 1664 1686 1684 1685  : -0.0000 (-10000)\n",
      "Dihedral 1586 1588 1590 1592  : -0.0000 (  108)\n",
      "Dihedral 340  342  344  347   : 1.6384 (   22)\n",
      "Dihedral 1791 1803 1805 1807  : -0.0000 (-10000)\n",
      "Dihedral 1138 1136 1151 1153  : 1.6384 (   75)\n",
      "Dihedral 351  370  368  369   : -0.0000 (-10000)\n",
      "Dihedral 915  913  933  935   : 3.4931 (   61)\n",
      "Dihedral 1334 1344 1346 1348  : -0.0000 (-10000)\n",
      "Dihedral 405  407  409  411   : -0.0000 (   27)\n",
      "Dihedral 563  561  571  573   : -0.0000 (   37)\n",
      "Dihedral 716  728  726  727   : -0.0000 (-10000)\n",
      "Dihedral 762  760  770  772   : -0.0000 (   51)\n",
      "Dihedral 995  1007 1005 1006  : -0.0000 (-10000)\n",
      "Dihedral 1563 1562 1564 1566  : -0.0000 (-10000)\n",
      "Dihedral 226  228  230  232   : -0.0000 (   15)\n",
      "Dihedral 180  182  184  186   : -0.0000 (   13)\n",
      "Dihedral 1007 1009 1017 1019  : 2.6848 (   66)\n",
      "Dihedral 909  911  913  915   : -0.0000 (   61)\n",
      "Dihedral 1767 1765 1775 1777  : -0.0000 (  118)\n",
      "Dihedral 459  461  463  465   : -0.0000 (   30)\n",
      "Dihedral 1006 1005 1007 1009  : -0.0000 (-10000)\n",
      "Dihedral 1077 1076 1078 1080  : -0.0000 (-10000)\n",
      "Dihedral 865  867  869  884   : -0.0000 (   58)\n",
      "Dihedral 250  252  254  256   : -0.0000 (   17)\n",
      "Dihedral 269  271  273  275   : -0.0000 (   18)\n",
      "Dihedral 1779 1787 1789 1791  : -0.0000 (-10000)\n",
      "Dihedral 489  491  493  495   : -0.0000 (   33)\n",
      "Dihedral 1684 1686 1688 1690  : 1.8735 (  113)\n",
      "Dihedral 991  993  995  1005  : -0.0000 (   65)\n",
      "Dihedral 1239 1241 1243 1258  : -0.0000 (   83)\n",
      "Dihedral 1918 1940 1938 1939  : -0.0000 (-10000)\n",
      "Dihedral 1300 1299 1301 1303  : -0.0000 (-10000)\n",
      "Dihedral 1542 1545 1547 1549  : -0.0000 (-10000)\n",
      "Dihedral 1294 1292 1299 1301  : 1.8735 (   86)\n",
      "Dihedral 269  271  273  281   : -0.0000 (   18)\n",
      "Dihedral 1195 1194 1196 1205  : -0.0000 (-10000)\n",
      "Dihedral 739  738  740  742   : -0.0000 (-10000)\n",
      "Dihedral 1562 1564 1566 1576  : -0.0000 (  106)\n",
      "Dihedral 810  812  814  816   : -0.0000 (   55)\n",
      "Dihedral 512  511  513  515   : -0.0000 (-10000)\n",
      "Dihedral 62   67   65   66    : -0.0000 (-10000)\n",
      "Dihedral 1480 1482 1494 1496  : 5.7627 (   99)\n",
      "Dihedral 1723 1722 1724 1726  : -0.0000 (-10000)\n",
      "Dihedral 648  650  660  662   : 1.3859 (   43)\n",
      "Dihedral 1495 1494 1496 1498  : -0.0000 (-10000)\n",
      "Dihedral 1382 1381 1383 1385  : -0.0000 (-10000)\n",
      "Dihedral 1396 1395 1397 1399  : -0.0000 (-10000)\n",
      "Dihedral 1899 1901 1904 1906  : 3.7682 (  126)\n",
      "Dihedral 993  995  1005 1007  : -0.0000 (   65)\n",
      "Dihedral 1526 1528 1538 1540  : 2.0939 (  103)\n",
      "Dihedral 933  935  937  939   : 3.8968 (   62)\n",
      "Dihedral 139  137  143  145   : 3.8968 (    9)\n",
      "Dihedral 1409 1417 1415 1416  : -0.0000 (-10000)\n",
      "Dihedral 991  993  995  997   : -0.0000 (   65)\n",
      "Dihedral 89   91   93   99    : -0.0000 (    6)\n",
      "Dihedral 296  295  297  299   : -0.0000 (-10000)\n",
      "Dihedral 1118 1120 1122 1132  : 0.8087 (   74)\n",
      "Dihedral 247  250  252  254   : -0.0000 (-10000)\n",
      "Dihedral 981  983  985  987   : 4.8272 (   64)\n",
      "Dihedral 1636 1638 1640 1642  : -0.0000 (  111)\n",
      "Dihedral 1761 1763 1765 1767  : 2.0939 (  118)\n",
      "Dihedral 1084 1083 1085 1087  : -0.0000 (-10000)\n",
      "Dihedral 1547 1549 1562 1564  : 1.3859 (  105)\n",
      "Dihedral 730  738  740  742   : -0.0000 (-10000)\n",
      "Dihedral 206  226  228  230   : -0.0000 (-10000)\n",
      "Dihedral 1875 1877 1897 1899  : 0.4618 (  125)\n",
      "Dihedral 531  533  535  537   : -0.0000 (   35)\n",
      "Dihedral 1915 1914 1916 1918  : 0.8087 (-10000)\n",
      "Dihedral 1463 1480 1478 1479  : -0.0000 (-10000)\n",
      "Dihedral 1025 1024 1026 1028  : -0.0000 (-10000)\n",
      "Dihedral 1385 1395 1397 1399  : -0.0000 (-10000)\n",
      "Dihedral 852  867  865  866   : -0.0000 (-10000)\n",
      "Dihedral 786  803  805  807   : -0.0000 (-10000)\n",
      "Dihedral 642  640  646  648   : -0.0000 (   42)\n",
      "Dihedral 22   24   26   38    : -0.0000 (    2)\n",
      "Dihedral 4    24   22   23    : -0.0000 (-10000)\n",
      "Dihedral 712  714  716  726   : -0.0000 (   47)\n",
      "Dihedral 1758 1761 1763 1765  : -0.0000 (-10000)\n",
      "Dihedral 1803 1805 1807 1820  : -0.0000 (  121)\n",
      "Dihedral 1161 1163 1165 1167  : -0.0000 (   77)\n",
      "Dihedral 137  143  145  147   : -0.0000 (-10000)\n",
      "Dihedral 1736 1756 1754 1755  : -0.0000 (-10000)\n",
      "Dihedral 103  116  114  115   : -0.0000 (-10000)\n",
      "Dihedral 1151 1153 1155 1157  : -0.0000 (   76)\n",
      "Dihedral 1365 1367 1369 1381  : -0.0000 (   92)\n",
      "Dihedral 1684 1686 1688 1698  : 0.8087 (  113)\n",
      "Dihedral 1028 1048 1050 1052  : -0.0000 (-10000)\n",
      "Dihedral 1562 1564 1566 1568  : -0.0000 (  106)\n",
      "Dihedral 495  493  511  513   : 4.1376 (   33)\n",
      "Dihedral 678  698  700  702   : -0.0000 (-10000)\n",
      "Dihedral 1348 1356 1354 1355  : -0.0000 (-10000)\n",
      "Dihedral 1640 1662 1660 1661  : -0.0000 (-10000)\n",
      "Dihedral 1505 1507 1509 1517  : -0.0000 (  101)\n",
      "Dihedral 26   40   38   39    : -0.0000 (-10000)\n",
      "Dihedral 742  745  747  749   : -0.0000 (-10000)\n",
      "Dihedral 1330 1332 1334 1344  : 1.1117 (   89)\n",
      "Dihedral 1566 1578 1576 1577  : -0.0000 (-10000)\n",
      "Dihedral 1761 1763 1765 1775  : 0.8087 (  118)\n",
      "Dihedral 638  640  646  648   : -0.0000 (   42)\n",
      "Dihedral 479  481  483  489   : -0.0000 (   32)\n",
      "Dihedral 460  459  461  463   : -0.0000 (-10000)\n",
      "Dihedral 1787 1789 1791 1793  : -0.0000 (  120)\n",
      "Dihedral 535  546  548  550   : -0.0000 (-10000)\n",
      "Dihedral 1062 1064 1065 1076  : -0.0000 (   70)\n",
      "Dihedral 1789 1791 1803 1805  : 2.6848 (  120)\n",
      "Dihedral 1830 1832 1834 1854  : -0.0000 (  123)\n",
      "Dihedral 831  833  848  850   : -0.0000 (   56)\n",
      "Dihedral 65   67   69   89    : 1.8735 (    5)\n",
      "Dihedral 445  447  459  461   : 3.6337 (   29)\n",
      "Dihedral 650  662  660  661   : -0.0000 (-10000)\n",
      "Dihedral 1052 1062 1064 1073  : -0.0000 (-10000)\n",
      "Dihedral 1496 1498 1505 1507  : 1.8735 (  100)\n",
      "Dihedral 1807 1822 1820 1821  : -0.0000 (-10000)\n",
      "Dihedral 368  370  372  374   : -0.0000 (   24)\n",
      "Dihedral 1405 1407 1409 1411  : -0.0000 (   95)\n",
      "Dihedral 444  443  445  447   : -0.0000 (-10000)\n",
      "Dihedral 745  747  749  756   : 1.1117 (   50)\n",
      "Dihedral 147  153  155  157   : -0.0000 (-10000)\n",
      "Dihedral 636  638  640  642   : 1.3859 (   42)\n",
      "Dihedral 1632 1630 1636 1638  : 5.2534 (  110)\n",
      "Dihedral 1083 1085 1087 1089  : -0.0000 (   72)\n",
      "Dihedral 1021 1024 1026 1028  : -0.0000 (-10000)\n",
      "Dihedral 910  909  911  913   : -0.0000 (-10000)\n",
      "Dihedral 661  660  662  664   : -0.0000 (-10000)\n",
      "Dihedral 318  320  340  342   : -0.0000 (   21)\n",
      "Dihedral 1630 1636 1638 1640  : -0.0000 (-10000)\n",
      "Dihedral 1441 1461 1459 1460  : -0.0000 (-10000)\n",
      "Dihedral 379  381  383  398   : 3.0310 (   25)\n",
      "Dihedral 465  463  469  471   : 5.2534 (   30)\n",
      "Dihedral 1793 1791 1803 1805  : 2.0939 (  120)\n",
      "Dihedral 489  491  493  511   : 0.8087 (   33)\n",
      "Dihedral 1809 1807 1820 1822  : 3.6337 (  121)\n",
      "Dihedral 1660 1662 1664 1684  : -0.0000 (  112)\n",
      "Dihedral 1119 1118 1120 1122  : -0.0000 (-10000)\n",
      "Dihedral 91   93   99   101   : 5.3111 (    6)\n",
      "Dihedral 1918 1938 1940 1942  : -0.0000 (-10000)\n",
      "Dihedral 597  595  605  607   : -0.0000 (   39)\n",
      "Dihedral 1401 1399 1405 1407  : 3.7682 (   94)\n",
      "Dihedral 295  297  299  301   : 0.4618 (   20)\n",
      "Dihedral 1132 1134 1136 1151  : -0.0000 (   75)\n",
      "Dihedral 372  379  381  383   : 0.4618 (-10000)\n",
      "Dihedral 1540 1542 1545 1547  : 5.7595 (  104)\n",
      "Dihedral 674  676  678  680   : -0.0000 (   45)\n",
      "Dihedral 1788 1787 1789 1791  : -0.0000 (-10000)\n",
      "Dihedral 145  147  153  155   : 4.6528 (   10)\n",
      "Dihedral 252  254  269  271   : 1.1117 (   17)\n",
      "Dihedral 559  561  571  573   : -0.0000 (   37)\n",
      "Dihedral 726  728  730  738   : 0.4618 (   48)\n",
      "Dihedral 1028 1050 1048 1049  : -0.0000 (-10000)\n",
      "Dihedral 419  421  423  443   : -0.0000 (   28)\n",
      "Dihedral 888  900  898  899   : -0.0000 (-10000)\n",
      "Dihedral 1264 1262 1277 1279  : -0.0000 (   84)\n",
      "Dihedral 1194 1196 1197 1208  : -0.0000 (   79)\n",
      "Dihedral 982  981  983  985   : -0.0000 (-10000)\n",
      "Dihedral 1580 1588 1586 1587  : -0.0000 (-10000)\n",
      "Dihedral 1478 1480 1482 1494  : -0.0000 (   99)\n",
      "Dihedral 409  419  421  423   : -0.0000 (-10000)\n",
      "Dihedral 558  557  559  561   : -0.0000 (-10000)\n",
      "Dihedral 275  273  281  283   : 5.4155 (   18)\n",
      "Dihedral 933  935  937  957   : 2.6848 (   62)\n",
      "Dihedral 1640 1660 1662 1664  : -0.0000 (-10000)\n",
      "Dihedral 1355 1354 1356 1358  : -0.0000 (-10000)\n",
      "Dihedral 726  728  730  732   : 0.4618 (   48)\n",
      "Dihedral 1083 1085 1087 1094  : 0.8087 (   72)\n",
      "Dihedral 890  888  898  900   : -0.0000 (   59)\n",
      "Dihedral 1517 1519 1521 1524  : 0.4618 (  102)\n",
      "Dihedral 1277 1279 1281 1288  : 0.4618 (   85)\n",
      "Dihedral 623  636  638  640   : -0.0000 (-10000)\n",
      "Dihedral 165  167  180  182   : 4.4608 (   12)\n",
      "Dihedral 1626 1628 1630 1636  : -0.0000 (  110)\n",
      "Dihedral 317  316  318  320   : -0.0000 (-10000)\n",
      "Dihedral 1136 1153 1151 1152  : -0.0000 (-10000)\n",
      "Dihedral 0    4    22   24    : -0.0000 (    1)\n",
      "Dihedral 547  546  548  550   : -0.0000 (-10000)\n",
      "Dihedral 1196 1197 1208 1210  : -0.0000 (   79)\n",
      "Dihedral 621  623  636  638   : 1.1117 (   41)\n",
      "Dihedral 282  281  283  285   : -0.0000 (-10000)\n",
      "Dihedral 1387 1385 1395 1397  : 5.3651 (   93)\n",
      "Dihedral 810  812  814  829   : -0.0000 (   55)\n",
      "Dihedral 1590 1612 1610 1611  : -0.0000 (-10000)\n",
      "Dihedral 59   58   60   62    : 0.4618 (-10000)\n",
      "Dihedral 698  700  702  704   : -0.0000 (   46)\n",
      "Dihedral 273  283  281  282   : -0.0000 (-10000)\n",
      "Dihedral 1243 1260 1258 1259  : -0.0000 (-10000)\n",
      "Dihedral 1409 1415 1417 1419  : -0.0000 (-10000)\n",
      "Dihedral 322  320  340  342   : -0.0000 (   21)\n",
      "Dihedral 1521 1526 1524 1525  : -0.0000 (-10000)\n",
      "Dihedral 1577 1576 1578 1580  : -0.0000 (-10000)\n",
      "Dihedral 666  664  674  676   : -0.0000 (   44)\n",
      "Dihedral 1165 1175 1177 1179  : -0.0000 (-10000)\n",
      "Dihedral 1087 1094 1096 1098  : -0.0000 (-10000)\n",
      "Dihedral 493  513  511  512   : -0.0000 (-10000)\n",
      "Dihedral 479  481  483  485   : 1.8735 (   32)\n",
      "Dihedral 1506 1505 1507 1509  : -0.0000 (-10000)\n",
      "Dihedral 6    4    22   24    : -0.0000 (    1)\n",
      "Dihedral 577  575  591  593   : -0.0000 (   38)\n",
      "Dihedral 738  740  742  745   : -0.0000 (   49)\n",
      "Dihedral 469  471  473  475   : -0.0000 (   31)\n",
      "Dihedral 1734 1736 1754 1756  : 0.4618 (  116)\n",
      "Dihedral 830  829  831  833   : -0.0000 (-10000)\n",
      "Dihedral 1245 1243 1258 1260  : 2.0939 (   83)\n",
      "Dihedral 1484 1482 1494 1496  : 5.4624 (   99)\n",
      "Dihedral 913  933  935  937   : -0.0000 (-10000)\n",
      "Dihedral 1197 1208 1210 1212  : -0.0000 (-10000)\n",
      "Dihedral 1763 1765 1775 1777  : -0.0000 (  118)\n",
      "Dihedral 511  513  515  517   : -0.0000 (   34)\n",
      "Dihedral 1315 1332 1330 1331  : -0.0000 (-10000)\n",
      "Dihedral 848  850  852  865   : -0.0000 (   57)\n",
      "Dihedral 1612 1614 1626 1628  : 4.1376 (  109)\n",
      "Dihedral 42   60   58   59    : -0.0000 (-10000)\n",
      "Dihedral 470  469  471  473   : -0.0000 (-10000)\n",
      "Dihedral 149  147  153  155   : 5.2534 (   10)\n",
      "Dihedral 93   101  99   100   : -0.0000 (-10000)\n",
      "Dihedral 1062 1064 1065 1067  : -0.0000 (   70)\n",
      "Dihedral 1239 1241 1243 1245  : -0.0000 (   83)\n",
      "Dihedral 1702 1724 1722 1723  : -0.0000 (-10000)\n",
      "Dihedral 167  180  182  184   : -0.0000 (-10000)\n",
      "Dihedral 1299 1301 1303 1305  : 0.4618 (   87)\n",
      "Dihedral 1415 1417 1419 1421  : -0.0000 (   96)\n",
      "Dihedral 1030 1028 1048 1050  : -0.0000 (   68)\n",
      "Dihedral 1690 1688 1698 1700  : 4.7421 (  113)\n",
      "Dihedral 100  99   101  103   : -0.0000 (-10000)\n",
      "Dihedral 1344 1346 1348 1350  : -0.0000 (   90)\n",
      "Dihedral 1940 1942 1957 1959  : 6.1227 (  129)\n",
      "Dihedral 1873 1875 1877 1879  : -0.0000 (  125)\n",
      "Dihedral 202  204  206  208   : -0.0000 (   14)\n",
      "Dihedral 1521 1524 1526 1528  : -0.0000 (-10000)\n",
      "Dihedral 1344 1346 1348 1354  : -0.0000 (   90)\n",
      "Dihedral 101  103  114  116   : 2.8621 (    7)\n",
      "Dihedral 1381 1383 1385 1395  : -0.0000 (   93)\n",
      "Dihedral 1904 1906 1908 1910  : -0.0000 (  127)\n",
      "Dihedral 1290 1292 1299 1301  : 2.4983 (   86)\n",
      "Dihedral 206  228  226  227   : -0.0000 (-10000)\n",
      "Dihedral 22   24   26   28    : -0.0000 (    2)\n",
      "Dihedral 550  557  559  561   : -0.0000 (-10000)\n",
      "Dihedral 1758 1763 1761 1762  : -0.0000 (-10000)\n",
      "Dihedral 807  810  812  814   : -0.0000 (-10000)\n",
      "Dihedral 1775 1777 1779 1781  : -0.0000 (  119)\n",
      "Dihedral 704  702  712  714   : -0.0000 (   46)\n",
      "Dihedral 228  230  243  245   : 2.0939 (   15)\n",
      "Dihedral 1229 1231 1233 1235  : -0.0000 (   82)\n",
      "Dihedral 774  782  784  786   : -0.0000 (-10000)\n",
      "Dihedral 251  250  252  254   : -0.0000 (-10000)\n",
      "Dihedral 814  829  831  833   : -0.0000 (-10000)\n",
      "Dihedral 757  756  758  760   : -0.0000 (-10000)\n",
      "Dihedral 866  865  867  869   : -0.0000 (-10000)\n",
      "Dihedral 1722 1724 1726 1732  : -0.0000 (  115)\n",
      "Dihedral 1067 1065 1064 1073  : -0.0000 (   70)\n",
      "Dihedral 1096 1098 1118 1120  : 5.7432 (   73)\n",
      "Dihedral 1944 1942 1957 1958  : 7.7192 (  129)\n",
      "Dihedral 372  381  379  380   : -0.0000 (-10000)\n",
      "Dihedral 1542 1547 1545 1546  : -0.0000 (-10000)\n",
      "Dihedral 571  573  575  577   : -0.0000 (   38)\n",
      "Dihedral 1026 1028 1048 1050  : 1.1117 (   68)\n",
      "Dihedral 491  493  511  513   : 3.1922 (   33)\n",
      "Dihedral 1052 1064 1062 1063  : -0.0000 (-10000)\n",
      "Dihedral 1858 1873 1875 1877  : -0.0000 (-10000)\n",
      "Dihedral 1231 1233 1239 1241  : 4.5590 (   82)\n",
      "Dihedral 985  991  993  995   : -0.0000 (-10000)\n",
      "Dihedral 1124 1122 1132 1134  : -0.0000 (   74)\n",
      "Dihedral 572  571  573  575   : -0.0000 (-10000)\n",
      "Dihedral 1551 1549 1562 1564  : 0.8087 (  105)\n",
      "Dihedral 71   69   89   91    : 1.3859 (    5)\n",
      "Dihedral 1626 1628 1630 1632  : -0.0000 (  110)\n",
      "Dihedral 1498 1507 1505 1506  : -0.0000 (-10000)\n",
      "Dihedral 1167 1165 1175 1177  : 1.6384 (   77)\n",
      "Dihedral 1360 1358 1365 1367  : 1.1117 (   91)\n",
      "Dihedral 1546 1545 1547 1549  : -0.0000 (-10000)\n",
      "Dihedral 1479 1478 1480 1482  : -0.0000 (-10000)\n",
      "Dihedral 1283 1281 1288 1290  : -0.0000 (   85)\n",
      "Dihedral 1628 1630 1636 1638  : 5.4155 (  110)\n",
      "Dihedral 1805 1807 1820 1822  : 3.4931 (  121)\n",
      "Dihedral 1348 1354 1356 1358  : -0.0000 (-10000)\n",
      "Dihedral 1219 1218 1220 1222  : -0.0000 (-10000)\n",
      "Dihedral 461  463  469  471   : 4.2503 (   30)\n",
      "Dihedral 535  548  546  547   : -0.0000 (-10000)\n",
      "Dihedral 299  318  316  317   : -0.0000 (-10000)\n",
      "Dihedral 848  850  852  854   : -0.0000 (   57)\n",
      "Dihedral 232  230  243  245   : 1.3859 (   15)\n",
      "Dihedral 1212 1218 1220 1222  : -0.0000 (-10000)\n",
      "Dihedral 833  850  848  849   : -0.0000 (-10000)\n",
      "Dihedral 1214 1212 1218 1220  : 0.8087 (   80)\n",
      "Dihedral 133  135  137  143   : -0.0000 (    9)\n",
      "Dihedral 699  698  700  702   : -0.0000 (-10000)\n",
      "Dihedral 204  206  226  228   : 5.5058 (   14)\n",
      "Dihedral 344  349  347  348   : -0.0000 (-10000)\n",
      "Dihedral 180  182  184  202   : -0.0000 (   13)\n",
      "Dihedral 273  281  283  285   : -0.0000 (-10000)\n",
      "Dihedral 1478 1480 1482 1484  : -0.0000 (   99)\n",
      "Dihedral 490  489  491  493   : -0.0000 (-10000)\n",
      "Dihedral 1181 1179 1194 1196  : -0.0000 (   78)\n",
      "Dihedral 1134 1136 1151 1153  : 3.4931 (   75)\n",
      "Dihedral 829  831  833  835   : -0.0000 (   56)\n",
      "Dihedral 1528 1540 1538 1539  : -0.0000 (-10000)\n",
      "Dihedral 1399 1405 1407 1409  : -0.0000 (-10000)\n",
      "Dihedral 1630 1638 1636 1637  : -0.0000 (-10000)\n",
      "Dihedral 297  299  316  318   : 0.4618 (   20)\n",
      "Dihedral 1311 1313 1315 1330  : -0.0000 (   88)\n",
      "Dihedral 316  318  320  322   : -0.0000 (   21)\n",
      "Dihedral 402  405  407  409   : -0.0000 (-10000)\n",
      "Dihedral 159  157  163  165   : 2.0939 (   11)\n",
      "Dihedral 1636 1638 1640 1660  : -0.0000 (  111)\n",
      "Dihedral 742  747  745  746   : -0.0000 (-10000)\n",
      "Dihedral 1048 1050 1052 1062  : -0.0000 (   69)\n",
      "Dihedral 1222 1229 1231 1233  : -0.0000 (-10000)\n",
      "Dihedral 1610 1612 1614 1626  : -0.0000 (  109)\n",
      "Dihedral 788  786  803  805   : -0.0000 (   53)\n",
      "Dihedral 226  228  230  243   : -0.0000 (   15)\n",
      "Dihedral 606  605  607  609   : -0.0000 (-10000)\n",
      "Dihedral 727  726  728  730   : -0.0000 (-10000)\n",
      "Dihedral 1220 1222 1229 1231  : 4.7421 (   81)\n",
      "Dihedral 674  676  678  698   : -0.0000 (   45)\n",
      "Dihedral 1054 1052 1062 1064  : -0.0000 (   69)\n",
      "Dihedral 1118 1120 1122 1124  : -0.0000 (   74)\n",
      "Dihedral 1685 1684 1686 1688  : -0.0000 (-10000)\n",
      "Dihedral 155  157  163  165   : 2.0939 (   11)\n",
      "Dihedral 320  342  340  341   : -0.0000 (-10000)\n",
      "Dihedral 1292 1299 1301 1303  : -0.0000 (-10000)\n",
      "Dihedral 1702 1722 1724 1726  : -0.0000 (-10000)\n",
      "Dihedral 1315 1330 1332 1334  : -0.0000 (-10000)\n",
      "Dihedral 770  772  774  776   : -0.0000 (   52)\n",
      "Dihedral 1914 1916 1918 1938  : -0.0000 (  128)\n",
      "Dihedral 886  888  898  900   : -0.0000 (   59)\n",
      "Dihedral 939  937  957  959   : -0.0000 (   62)\n",
      "Dihedral 247  252  250  251   : -0.0000 (-10000)\n",
      "Dihedral 93   99   101  103   : -0.0000 (-10000)\n",
      "Dihedral 154  153  155  157   : -0.0000 (-10000)\n",
      "Dihedral 1356 1358 1365 1367  : -0.0000 (   91)\n",
      "Dihedral 1279 1281 1288 1290  : -0.0000 (   85)\n",
      "Dihedral 402  407  405  406   : -0.0000 (-10000)\n",
      "Dihedral 1699 1698 1700 1702  : -0.0000 (-10000)\n",
      "Dihedral 1205 1196 1197 1208  : -0.0000 (   79)\n",
      "Dihedral 243  245  247  250   : 1.3859 (   16)\n",
      "Dihedral 60   62   65   67    : -0.0000 (    4)\n",
      "Dihedral 1165 1177 1175 1176  : -0.0000 (-10000)\n",
      "Dihedral 299  316  318  320   : -0.0000 (-10000)\n",
      "Dihedral 245  247  250  252   : -0.0000 (   16)\n",
      "Dihedral 1664 1684 1686 1688  : -0.0000 (-10000)\n",
      "Dihedral 1698 1700 1702 1722  : 0.4618 (  114)\n",
      "Dihedral 1399 1407 1405 1406  : -0.0000 (-10000)\n",
      "Dihedral 782  784  786  803   : -0.0000 (   53)\n",
      "Dihedral 407  409  419  421   : 2.8621 (   27)\n",
      "Dihedral 342  344  347  349   : 1.8735 (   22)\n",
      "Dihedral 869  884  886  888   : 0.4618 (-10000)\n",
      "Dihedral 1538 1540 1542 1545  : 0.4618 (  104)\n",
      "Dihedral 1726 1732 1734 1736  : -0.0000 (-10000)\n",
      "Dihedral 1616 1614 1626 1628  : 5.6711 (  109)\n",
      "Dihedral 1803 1805 1807 1809  : -0.0000 (  121)\n",
      "Dihedral 1590 1610 1612 1614  : -0.0000 (-10000)\n",
      "Dihedral 1854 1856 1858 1860  : 3.7682 (  124)\n",
      "Dihedral 1065 1076 1078 1080  : -0.0000 (-10000)\n",
      "Dihedral 1063 1062 1064 1073  : -0.0000 (-10000)\n",
      "Dihedral 485  483  489  491   : 4.9082 (   32)\n",
      "Dihedral 380  379  381  383   : -0.0000 (-10000)\n",
      "Dihedral 406  405  407  409   : -0.0000 (-10000)\n",
      "Dihedral 1080 1085 1083 1084  : -0.0000 (-10000)\n",
      "Dihedral 1048 1050 1052 1054  : -0.0000 (   69)\n",
      "Dihedral 1754 1756 1758 1761  : -0.0000 (  117)\n",
      "Dihedral 1197 1210 1208 1209  : -0.0000 (-10000)\n",
      "Dihedral 1854 1856 1858 1873  : 0.4618 (  124)\n",
      "Dihedral 749  758  756  757   : -0.0000 (-10000)\n",
      "Dihedral 1732 1734 1736 1754  : 2.6848 (  116)\n",
      "Dihedral 807  812  810  811   : -0.0000 (-10000)\n",
      "Dihedral 730  740  738  739   : -0.0000 (-10000)\n",
      "Dihedral 1098 1120 1118 1119  : -0.0000 (-10000)\n",
      "Dihedral 420  419  421  423   : -0.0000 (-10000)\n",
      "Dihedral 1666 1664 1684 1686  : 3.7682 (  112)\n",
      "Dihedral 1358 1367 1365 1366  : -0.0000 (-10000)\n",
      "Dihedral 1021 1026 1024 1025  : -0.0000 (-10000)\n",
      "Dihedral 904  902  909  911   : 1.6384 (   60)\n",
      "Dihedral 1627 1626 1628 1630  : -0.0000 (-10000)\n",
      "Dihedral 884  886  888  890   : -0.0000 (   59)\n",
      "Dihedral 23   22   24   26    : 0.4618 (-10000)\n",
      "Dihedral 344  347  349  351   : -0.0000 (-10000)\n",
      "Dihedral 900  902  909  911   : 2.0939 (   60)\n",
      "Dihedral 1087 1096 1094 1095  : -0.0000 (-10000)\n",
      "Dihedral 1437 1439 1441 1459  : -0.0000 (   97)\n",
      "Dihedral 1661 1660 1662 1664  : -0.0000 (-10000)\n",
      "Dihedral 1877 1899 1897 1898  : -0.0000 (-10000)\n",
      "Dihedral 1519 1521 1524 1526  : 3.8968 (  102)\n",
      "Dihedral 835  833  848  850   : 0.4618 (   56)\n",
      "Dihedral 1365 1367 1369 1371  : -0.0000 (   92)\n",
      "Dihedral 1406 1405 1407 1409  : -0.0000 (-10000)\n",
      "Dihedral 1151 1153 1155 1161  : -0.0000 (   76)\n",
      "Dihedral 1807 1820 1822 1824  : -0.0000 (-10000)\n",
      "Dihedral 533  535  546  548   : 5.7595 (   35)\n",
      "Dihedral 1944 1942 1957 1959  : 6.3541 (  129)\n",
      "Dihedral 1728 1726 1732 1734  : 4.8272 (  115)\n",
      "Dihedral 1704 1702 1722 1724  : 5.7595 (  114)\n",
      "Dihedral 871  869  884  886   : -0.0000 (   58)\n",
      "Dihedral 250  252  254  269   : -0.0000 (   17)\n",
      "Dihedral 1094 1096 1098 1118  : -0.0000 (   73)\n",
      "Dihedral 702  714  712  713   : -0.0000 (-10000)\n",
      "Dihedral 1155 1161 1163 1165  : -0.0000 (-10000)\n",
      "Dihedral 1094 1096 1098 1100  : -0.0000 (   73)\n",
      "Dihedral 1834 1854 1856 1858  : -0.0000 (-10000)\n",
      "Dihedral 678  700  698  699   : -0.0000 (-10000)\n",
      "Dihedral 381  383  398  400   : 5.1920 (   25)\n",
      "Dihedral 749  756  758  760   : -0.0000 (-10000)\n",
      "Dihedral 1421 1419 1437 1439  : 3.7682 (   96)\n",
      "Dihedral 1524 1526 1528 1538  : 0.8087 (  103)\n",
      "------------------------------------------------------------\n",
      "Total BB Topog. Entropy                  :         728.871\n",
      "------------------------------------------------------------\n",
      "result_topo_BB = 728.8710286898638\n"
     ]
    }
   ],
   "source": [
    "result_topo_BB = EF.compute_topographical_entropy0_BB(\n",
    "    arg_hostDataContainer = dataContainer, \n",
    "    arg_selector = selection_string,\n",
    "    arg_outFile = outfile, \n",
    "    arg_verbose = verbose\n",
    ")\n",
    "\n",
    "print(f\"result_topo_BB = {result_topo_BB}\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "9ad96f36-11c6-4181-a614-43a75bf05b41",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "------------------------------------------------------------\n",
      "Topographical entropy of residue side chains \n",
      " computed using all the dihedrals with pLogp formalism\n",
      "------------------------------------------------------------\n",
      "----------Working on resid : 1 (LYS)----------\n",
      "Found 5 exclusive dihedrals in residue LYS\n",
      "Dihedral 4    6    9    12    : -0.0000\n",
      "Dihedral 9    12   15   18    : 0.8087\n",
      "Dihedral 9    6    4    22    : 5.7137\n",
      "Dihedral 6    9    12   15    : 5.6448\n",
      "Dihedral 0    4    6    9     : 5.7301\n",
      "Side Chain Topographical Entropy (LYS 1) : 17.8974\n",
      "----------Working on resid : 2 (VAL)----------\n",
      "Found 4 exclusive dihedrals in residue VAL\n",
      "Dihedral 34   28   26   38    : 0.4618\n",
      "Dihedral 24   26   28   34    : 0.4618\n",
      "Dihedral 24   26   28   30    : -0.0000\n",
      "Dihedral 30   28   26   38    : -0.0000\n",
      "Side Chain Topographical Entropy (VAL 2) : 0.9237\n",
      "----------Working on resid : 3 (PHE)----------\n",
      "Found 11 exclusive dihedrals in residue PHE\n",
      "Dihedral 47   48   52   56    : -0.0000\n",
      "Dihedral 48   47   50   54    : -0.0000\n",
      "Dihedral 47   50   54   56    : -0.0000\n",
      "Dihedral 47   44   42   58    : -0.0000\n",
      "Dihedral 48   52   56   54    : -0.0000\n",
      "Dihedral 44   47   50   54    : -0.0000\n",
      "Dihedral 40   42   44   47    : -0.0000\n",
      "Dihedral 50   47   48   52    : -0.0000\n",
      "Dihedral 44   47   50   48    : -0.0000\n",
      "Dihedral 44   47   48   52    : -0.0000\n",
      "Dihedral 50   54   56   52    : -0.0000\n",
      "Side Chain Topographical Entropy (PHE 3) : 0.0000\n",
      "----------Working on resid : 4 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 4) : 0.0000\n",
      "----------Working on resid : 5 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 74   71   69   89    : -0.0000\n",
      "Dihedral 77   80   82   83    : -0.0000\n",
      "Dihedral 77   80   82   86    : -0.0000\n",
      "Dihedral 67   69   71   74    : -0.0000\n",
      "Dihedral 69   71   74   77    : 0.4618\n",
      "Dihedral 71   74   77   80    : 2.4983\n",
      "Dihedral 80   83   82   86    : -0.0000\n",
      "Dihedral 74   77   80   82    : 2.2159\n",
      "Side Chain Topographical Entropy (ARG 5) : 5.1760\n",
      "----------Working on resid : 6 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 91   93   95   98    : 0.4618\n",
      "Dihedral 93   95   98   1913  : -0.0000\n",
      "Dihedral 98   95   93   99    : -0.0000\n",
      "Side Chain Topographical Entropy (CYS 6) : 0.4618\n",
      "----------Working on resid : 7 (GLU)----------\n",
      "Found 6 exclusive dihedrals in residue GLU\n",
      "Dihedral 105  108  111  113   : 1.8735\n",
      "Dihedral 103  105  108  111   : 1.3859\n",
      "Dihedral 108  112  111  113   : -0.0000\n",
      "Dihedral 108  105  103  114   : 2.0939\n",
      "Dihedral 101  103  105  108   : 2.0939\n",
      "Dihedral 105  108  111  112   : 1.8735\n",
      "Side Chain Topographical Entropy (GLU 7) : 9.3207\n",
      "----------Working on resid : 8 (LEU)----------\n",
      "Found 4 exclusive dihedrals in residue LEU\n",
      "Dihedral 116  118  120  123   : 0.4618\n",
      "Dihedral 123  120  118  133   : -0.0000\n",
      "Dihedral 118  120  123  125   : 1.3859\n",
      "Dihedral 118  120  123  129   : 2.8621\n",
      "Side Chain Topographical Entropy (LEU 8) : 4.7098\n",
      "----------Working on resid : 9 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 9) : 0.0000\n",
      "----------Working on resid : 10 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 10) : 0.0000\n",
      "----------Working on resid : 11 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 11) : 0.0000\n",
      "----------Working on resid : 12 (MET)----------\n",
      "Found 4 exclusive dihedrals in residue MET\n",
      "Dihedral 165  167  169  172   : -0.0000\n",
      "Dihedral 172  169  167  180   : -0.0000\n",
      "Dihedral 169  172  175  176   : -0.0000\n",
      "Dihedral 167  169  172  175   : 1.6384\n",
      "Side Chain Topographical Entropy (MET 12) : 1.6384\n",
      "----------Working on resid : 13 (LYS)----------\n",
      "Found 5 exclusive dihedrals in residue LYS\n",
      "Dihedral 186  189  192  195   : -0.0000\n",
      "Dihedral 184  186  189  192   : 2.0939\n",
      "Dihedral 189  186  184  202   : 0.4618\n",
      "Dihedral 182  184  186  189   : 0.8087\n",
      "Dihedral 189  192  195  198   : 4.4608\n",
      "Side Chain Topographical Entropy (LYS 13) : 7.8253\n",
      "----------Working on resid : 14 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 204  206  208  211   : 0.8087\n",
      "Dihedral 211  214  217  219   : 4.1376\n",
      "Dihedral 208  211  214  217   : 1.6384\n",
      "Dihedral 214  217  219  220   : -0.0000\n",
      "Dihedral 217  220  219  223   : -0.0000\n",
      "Dihedral 206  208  211  214   : -0.0000\n",
      "Dihedral 214  217  219  223   : -0.0000\n",
      "Dihedral 211  208  206  226   : 0.4618\n",
      "Side Chain Topographical Entropy (ARG 14) : 7.0466\n",
      "----------Working on resid : 15 (HIS)----------\n",
      "Found 11 exclusive dihedrals in residue HIS\n",
      "Dihedral 236  235  237  241   : -0.0000\n",
      "Dihedral 237  235  236  239   : -0.0000\n",
      "Dihedral 232  235  236  239   : -0.0000\n",
      "Dihedral 230  232  235  236   : 3.2388\n",
      "Dihedral 235  232  230  243   : -0.0000\n",
      "Dihedral 228  230  232  235   : -0.0000\n",
      "Dihedral 232  235  237  236   : -0.0000\n",
      "Dihedral 235  237  241  239   : -0.0000\n",
      "Dihedral 235  236  239  241   : -0.0000\n",
      "Dihedral 236  239  241  237   : -0.0000\n",
      "Dihedral 232  235  237  241   : -0.0000\n",
      "Side Chain Topographical Entropy (HIS 15) : 3.2388\n",
      "----------Working on resid : 16 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 16) : 0.0000\n",
      "----------Working on resid : 17 (LEU)----------\n",
      "Found 4 exclusive dihedrals in residue LEU\n",
      "Dihedral 259  256  254  269   : -0.0000\n",
      "Dihedral 252  254  256  259   : 0.4618\n",
      "Dihedral 254  256  259  261   : 0.8087\n",
      "Dihedral 254  256  259  265   : 1.2689\n",
      "Side Chain Topographical Entropy (LEU 17) : 2.5395\n",
      "----------Working on resid : 18 (ASP)----------\n",
      "Found 5 exclusive dihedrals in residue ASP\n",
      "Dihedral 278  275  273  281   : -0.0000\n",
      "Dihedral 275  279  278  280   : -0.0000\n",
      "Dihedral 273  275  278  279   : 0.9228\n",
      "Dihedral 273  275  278  280   : 5.7432\n",
      "Dihedral 271  273  275  278   : -0.0000\n",
      "Side Chain Topographical Entropy (ASP 18) : 6.6660\n",
      "----------Working on resid : 19 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 287  292  290  291   : -0.0000\n",
      "Dihedral 290  287  285  295   : 5.2534\n",
      "Dihedral 285  287  290  292   : 5.8745\n",
      "Dihedral 285  287  290  291   : 6.3249\n",
      "Dihedral 283  285  287  290   : 5.3111\n",
      "Side Chain Topographical Entropy (ASN 19) : 22.7639\n",
      "----------Working on resid : 20 (TYR)----------\n",
      "Found 14 exclusive dihedrals in residue TYR\n",
      "Dihedral 304  307  311  313   : -0.0000\n",
      "Dihedral 307  311  313  309   : -0.0000\n",
      "Dihedral 305  304  307  311   : -0.0000\n",
      "Dihedral 301  304  305  309   : -0.0000\n",
      "Dihedral 305  309  313  314   : -0.0000\n",
      "Dihedral 309  311  313  314   : -0.0000\n",
      "Dihedral 305  309  313  311   : -0.0000\n",
      "Dihedral 304  305  309  313   : -0.0000\n",
      "Dihedral 307  304  305  309   : -0.0000\n",
      "Dihedral 297  299  301  304   : -0.0000\n",
      "Dihedral 301  304  307  305   : -0.0000\n",
      "Dihedral 301  304  307  311   : -0.0000\n",
      "Dihedral 307  311  313  314   : -0.0000\n",
      "Dihedral 304  301  299  316   : -0.0000\n",
      "Side Chain Topographical Entropy (TYR 20) : 0.0000\n",
      "----------Working on resid : 21 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 322  325  328  331   : 2.6848\n",
      "Dihedral 318  320  322  325   : -0.0000\n",
      "Dihedral 325  322  320  340   : -0.0000\n",
      "Dihedral 320  322  325  328   : 1.1117\n",
      "Dihedral 328  331  333  334   : -0.0000\n",
      "Dihedral 331  334  333  337   : -0.0000\n",
      "Dihedral 325  328  331  333   : 4.4608\n",
      "Dihedral 328  331  333  337   : -0.0000\n",
      "Side Chain Topographical Entropy (ARG 21) : 8.2573\n",
      "----------Working on resid : 22 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 22) : 0.0000\n",
      "----------Working on resid : 23 (TYR)----------\n",
      "Found 14 exclusive dihedrals in residue TYR\n",
      "Dihedral 359  356  357  361   : -0.0000\n",
      "Dihedral 361  363  365  366   : -0.0000\n",
      "Dihedral 357  356  359  363   : -0.0000\n",
      "Dihedral 353  356  359  363   : -0.0000\n",
      "Dihedral 359  363  365  366   : -0.0000\n",
      "Dihedral 357  361  365  363   : -0.0000\n",
      "Dihedral 357  361  365  366   : -0.0000\n",
      "Dihedral 353  356  357  361   : -0.0000\n",
      "Dihedral 353  356  359  357   : -0.0000\n",
      "Dihedral 359  363  365  361   : -0.0000\n",
      "Dihedral 356  353  351  368   : -0.0000\n",
      "Dihedral 356  359  363  365   : -0.0000\n",
      "Dihedral 349  351  353  356   : -0.0000\n",
      "Dihedral 356  357  361  365   : -0.0000\n",
      "Side Chain Topographical Entropy (TYR 23) : 0.0000\n",
      "----------Working on resid : 24 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 370  372  374  377   : -0.0000\n",
      "Dihedral 377  374  372  379   : -0.0000\n",
      "Side Chain Topographical Entropy (SER 24) : 0.0000\n",
      "----------Working on resid : 25 (LEU)----------\n",
      "Found 4 exclusive dihedrals in residue LEU\n",
      "Dihedral 383  385  388  390   : -0.0000\n",
      "Dihedral 381  383  385  388   : 0.4618\n",
      "Dihedral 388  385  383  398   : -0.0000\n",
      "Dihedral 383  385  388  394   : -0.0000\n",
      "Side Chain Topographical Entropy (LEU 25) : 0.4618\n",
      "----------Working on resid : 26 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 26) : 0.0000\n",
      "----------Working on resid : 27 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 409  411  414  416   : 4.4608\n",
      "Dihedral 407  409  411  414   : -0.0000\n",
      "Dihedral 411  416  414  415   : -0.0000\n",
      "Dihedral 414  411  409  419   : -0.0000\n",
      "Dihedral 409  411  414  415   : -0.0000\n",
      "Side Chain Topographical Entropy (ASN 27) : 4.4608\n",
      "----------Working on resid : 28 (TRP)----------\n",
      "Found 24 exclusive dihedrals in residue TRP\n",
      "Dihedral 431  434  437  441   : -0.0000\n",
      "Dihedral 429  432  434  437   : -0.0000\n",
      "Dihedral 435  431  434  437   : -0.0000\n",
      "Dihedral 435  439  441  437   : -0.0000\n",
      "Dihedral 431  435  439  441   : -0.0000\n",
      "Dihedral 429  428  431  435   : -0.0000\n",
      "Dihedral 425  428  431  429   : -0.0000\n",
      "Dihedral 434  431  435  439   : -0.0000\n",
      "Dihedral 428  431  434  432   : -0.0000\n",
      "Dihedral 432  434  437  441   : -0.0000\n",
      "Dihedral 428  431  434  437   : -0.0000\n",
      "Dihedral 431  428  429  432   : -0.0000\n",
      "Dihedral 425  428  429  432   : -0.0000\n",
      "Dihedral 428  429  432  434   : -0.0000\n",
      "Dihedral 429  432  434  431   : -0.0000\n",
      "Dihedral 428  425  423  443   : -0.0000\n",
      "Dihedral 428  431  435  439   : -0.0000\n",
      "Dihedral 425  428  431  435   : -0.0000\n",
      "Dihedral 425  428  431  434   : -0.0000\n",
      "Dihedral 429  428  431  434   : -0.0000\n",
      "Dihedral 434  437  441  439   : -0.0000\n",
      "Dihedral 432  434  431  435   : -0.0000\n",
      "Dihedral 423  425  428  429   : 5.7432\n",
      "Dihedral 421  423  425  428   : -0.0000\n",
      "Side Chain Topographical Entropy (TRP 28) : 5.7432\n",
      "----------Working on resid : 29 (VAL)----------\n",
      "Found 4 exclusive dihedrals in residue VAL\n",
      "Dihedral 445  447  449  455   : -0.0000\n",
      "Dihedral 445  447  449  451   : -0.0000\n",
      "Dihedral 451  449  447  459   : -0.0000\n",
      "Dihedral 455  449  447  459   : -0.0000\n",
      "Side Chain Topographical Entropy (VAL 29) : 0.0000\n",
      "----------Working on resid : 30 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 463  465  468  1731  : -0.0000\n",
      "Dihedral 468  465  463  469   : -0.0000\n",
      "Dihedral 461  463  465  468   : -0.0000\n",
      "Side Chain Topographical Entropy (CYS 30) : 0.0000\n",
      "----------Working on resid : 31 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 31) : 0.0000\n",
      "----------Working on resid : 32 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 32) : 0.0000\n",
      "----------Working on resid : 33 (LYS)----------\n",
      "Found 5 exclusive dihedrals in residue LYS\n",
      "Dihedral 495  498  501  504   : 1.1117\n",
      "Dihedral 491  493  495  498   : -0.0000\n",
      "Dihedral 493  495  498  501   : -0.0000\n",
      "Dihedral 498  501  504  507   : 0.4618\n",
      "Dihedral 498  495  493  511   : -0.0000\n",
      "Side Chain Topographical Entropy (LYS 33) : 1.5735\n",
      "----------Working on resid : 34 (PHE)----------\n",
      "Found 11 exclusive dihedrals in residue PHE\n",
      "Dihedral 523  527  529  525   : -0.0000\n",
      "Dihedral 523  520  521  525   : -0.0000\n",
      "Dihedral 517  520  521  525   : -0.0000\n",
      "Dihedral 517  520  523  521   : -0.0000\n",
      "Dihedral 521  525  529  527   : -0.0000\n",
      "Dihedral 520  517  515  531   : -0.0000\n",
      "Dihedral 520  523  527  529   : -0.0000\n",
      "Dihedral 521  520  523  527   : -0.0000\n",
      "Dihedral 520  521  525  529   : -0.0000\n",
      "Dihedral 517  520  523  527   : -0.0000\n",
      "Dihedral 513  515  517  520   : -0.0000\n",
      "Side Chain Topographical Entropy (PHE 34) : 0.0000\n",
      "----------Working on resid : 35 (GLU)----------\n",
      "Found 6 exclusive dihedrals in residue GLU\n",
      "Dihedral 537  540  543  545   : 5.7595\n",
      "Dihedral 537  540  543  544   : 7.3019\n",
      "Dihedral 540  537  535  546   : -0.0000\n",
      "Dihedral 533  535  537  540   : -0.0000\n",
      "Dihedral 535  537  540  543   : -0.0000\n",
      "Dihedral 540  544  543  545   : -0.0000\n",
      "Side Chain Topographical Entropy (GLU 35) : 13.0614\n",
      "----------Working on resid : 36 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 555  552  550  557   : -0.0000\n",
      "Dihedral 548  550  552  555   : -0.0000\n",
      "Side Chain Topographical Entropy (SER 36) : 0.0000\n",
      "----------Working on resid : 37 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 563  568  566  567   : -0.0000\n",
      "Dihedral 559  561  563  566   : 5.3111\n",
      "Dihedral 561  563  566  567   : 3.3461\n",
      "Dihedral 561  563  566  568   : 6.0514\n",
      "Dihedral 566  563  561  571   : 3.8968\n",
      "Side Chain Topographical Entropy (ASN 37) : 18.6054\n",
      "----------Working on resid : 38 (PHE)----------\n",
      "Found 11 exclusive dihedrals in residue PHE\n",
      "Dihedral 583  587  589  585   : -0.0000\n",
      "Dihedral 580  581  585  589   : -0.0000\n",
      "Dihedral 573  575  577  580   : -0.0000\n",
      "Dihedral 581  585  589  587   : -0.0000\n",
      "Dihedral 577  580  581  585   : -0.0000\n",
      "Dihedral 580  577  575  591   : -0.0000\n",
      "Dihedral 580  583  587  589   : -0.0000\n",
      "Dihedral 581  580  583  587   : -0.0000\n",
      "Dihedral 577  580  583  581   : -0.0000\n",
      "Dihedral 577  580  583  587   : -0.0000\n",
      "Dihedral 583  580  581  585   : -0.0000\n",
      "Side Chain Topographical Entropy (PHE 38) : 0.0000\n",
      "----------Working on resid : 39 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 595  597  600  602   : 4.4608\n",
      "Dihedral 600  597  595  605   : 1.3859\n",
      "Dihedral 593  595  597  600   : 1.1117\n",
      "Dihedral 597  602  600  601   : -0.0000\n",
      "Dihedral 595  597  600  601   : 4.7421\n",
      "Side Chain Topographical Entropy (ASN 39) : 11.7005\n",
      "----------Working on resid : 40 (THR)----------\n",
      "Found 4 exclusive dihedrals in residue THR\n",
      "Dihedral 613  611  609  619   : -0.0000\n",
      "Dihedral 607  609  611  615   : -0.0000\n",
      "Dihedral 615  611  609  619   : -0.0000\n",
      "Dihedral 607  609  611  613   : -0.0000\n",
      "Side Chain Topographical Entropy (THR 40) : 0.0000\n",
      "----------Working on resid : 41 (GLN)----------\n",
      "Found 6 exclusive dihedrals in residue GLN\n",
      "Dihedral 623  625  628  631   : -0.0000\n",
      "Dihedral 625  628  631  633   : 8.0310\n",
      "Dihedral 625  628  631  632   : 8.0868\n",
      "Dihedral 621  623  625  628   : -0.0000\n",
      "Dihedral 628  625  623  636   : -0.0000\n",
      "Dihedral 628  633  631  632   : -0.0000\n",
      "Side Chain Topographical Entropy (GLN 41) : 16.1178\n",
      "----------Working on resid : 42 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 42) : 0.0000\n",
      "----------Working on resid : 43 (THR)----------\n",
      "Found 4 exclusive dihedrals in residue THR\n",
      "Dihedral 648  650  652  654   : -0.0000\n",
      "Dihedral 654  652  650  660   : -0.0000\n",
      "Dihedral 656  652  650  660   : -0.0000\n",
      "Dihedral 648  650  652  656   : -0.0000\n",
      "Side Chain Topographical Entropy (THR 43) : 0.0000\n",
      "----------Working on resid : 44 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 664  666  669  671   : 2.5498\n",
      "Dihedral 662  664  666  669   : -0.0000\n",
      "Dihedral 669  666  664  674   : 0.8087\n",
      "Dihedral 666  671  669  670   : -0.0000\n",
      "Dihedral 664  666  669  670   : 2.4875\n",
      "Side Chain Topographical Entropy (ASN 44) : 5.8460\n",
      "----------Working on resid : 45 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 686  689  691  692   : -0.0000\n",
      "Dihedral 683  686  689  691   : 4.6928\n",
      "Dihedral 686  689  691  695   : 0.4618\n",
      "Dihedral 680  683  686  689   : 4.9850\n",
      "Dihedral 678  680  683  686   : 5.6941\n",
      "Dihedral 689  692  691  695   : -0.0000\n",
      "Dihedral 683  680  678  698   : -0.0000\n",
      "Dihedral 676  678  680  683   : -0.0000\n",
      "Side Chain Topographical Entropy (ARG 45) : 15.8337\n",
      "----------Working on resid : 46 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 702  704  707  709   : 5.5821\n",
      "Dihedral 700  702  704  707   : 2.3017\n",
      "Dihedral 707  704  702  712   : 3.0310\n",
      "Dihedral 704  709  707  708   : -0.0000\n",
      "Dihedral 702  704  707  708   : 6.2730\n",
      "Side Chain Topographical Entropy (ASN 46) : 17.1878\n",
      "----------Working on resid : 47 (THR)----------\n",
      "Found 4 exclusive dihedrals in residue THR\n",
      "Dihedral 720  718  716  726   : -0.0000\n",
      "Dihedral 714  716  718  720   : -0.0000\n",
      "Dihedral 722  718  716  726   : -0.0000\n",
      "Dihedral 714  716  718  722   : -0.0000\n",
      "Side Chain Topographical Entropy (THR 47) : 0.0000\n",
      "----------Working on resid : 48 (ASP)----------\n",
      "Found 5 exclusive dihedrals in residue ASP\n",
      "Dihedral 730  732  735  737   : 3.6337\n",
      "Dihedral 735  732  730  738   : 5.3111\n",
      "Dihedral 732  736  735  737   : -0.0000\n",
      "Dihedral 728  730  732  735   : 5.4624\n",
      "Dihedral 730  732  735  736   : 4.9850\n",
      "Side Chain Topographical Entropy (ASP 48) : 19.3922\n",
      "----------Working on resid : 49 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 49) : 0.0000\n",
      "----------Working on resid : 50 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 747  749  751  754   : -0.0000\n",
      "Dihedral 754  751  749  756   : -0.0000\n",
      "Side Chain Topographical Entropy (SER 50) : 0.0000\n",
      "----------Working on resid : 51 (THR)----------\n",
      "Found 4 exclusive dihedrals in residue THR\n",
      "Dihedral 764  762  760  770   : 0.4618\n",
      "Dihedral 758  760  762  766   : -0.0000\n",
      "Dihedral 766  762  760  770   : 0.4618\n",
      "Dihedral 758  760  762  764   : -0.0000\n",
      "Side Chain Topographical Entropy (THR 51) : 0.9237\n",
      "----------Working on resid : 52 (ASP)----------\n",
      "Found 5 exclusive dihedrals in residue ASP\n",
      "Dihedral 772  774  776  779   : -0.0000\n",
      "Dihedral 776  780  779  781   : -0.0000\n",
      "Dihedral 779  776  774  782   : -0.0000\n",
      "Dihedral 774  776  779  780   : 5.7301\n",
      "Dihedral 774  776  779  781   : -0.0000\n",
      "Side Chain Topographical Entropy (ASP 52) : 5.7301\n",
      "----------Working on resid : 53 (TYR)----------\n",
      "Found 14 exclusive dihedrals in residue TYR\n",
      "Dihedral 788  791  794  798   : -0.0000\n",
      "Dihedral 791  788  786  803   : -0.0000\n",
      "Dihedral 792  796  800  798   : -0.0000\n",
      "Dihedral 792  791  794  798   : -0.0000\n",
      "Dihedral 796  798  800  801   : -0.0000\n",
      "Dihedral 791  794  798  800   : -0.0000\n",
      "Dihedral 794  791  792  796   : -0.0000\n",
      "Dihedral 788  791  792  796   : -0.0000\n",
      "Dihedral 788  791  794  792   : -0.0000\n",
      "Dihedral 794  798  800  796   : -0.0000\n",
      "Dihedral 784  786  788  791   : -0.0000\n",
      "Dihedral 791  792  796  800   : -0.0000\n",
      "Dihedral 792  796  800  801   : -0.0000\n",
      "Dihedral 794  798  800  801   : -0.0000\n",
      "Side Chain Topographical Entropy (TYR 53) : 0.0000\n",
      "----------Working on resid : 54 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 54) : 0.0000\n",
      "----------Working on resid : 55 (ILE)----------\n",
      "Found 6 exclusive dihedrals in residue ILE\n",
      "Dihedral 821  816  814  829   : -0.0000\n",
      "Dihedral 821  816  818  825   : 2.4983\n",
      "Dihedral 812  814  816  821   : -0.0000\n",
      "Dihedral 814  816  818  825   : 2.6848\n",
      "Dihedral 818  816  814  829   : -0.0000\n",
      "Dihedral 812  814  816  818   : -0.0000\n",
      "Side Chain Topographical Entropy (ILE 55) : 5.1830\n",
      "----------Working on resid : 56 (LEU)----------\n",
      "Found 4 exclusive dihedrals in residue LEU\n",
      "Dihedral 838  835  833  848   : -0.0000\n",
      "Dihedral 833  835  838  840   : -0.0000\n",
      "Dihedral 831  833  835  838   : -0.0000\n",
      "Dihedral 833  835  838  844   : -0.0000\n",
      "Side Chain Topographical Entropy (LEU 56) : 0.0000\n",
      "----------Working on resid : 57 (GLN)----------\n",
      "Found 6 exclusive dihedrals in residue GLN\n",
      "Dihedral 854  857  860  862   : 2.8621\n",
      "Dihedral 854  857  860  861   : -0.0000\n",
      "Dihedral 850  852  854  857   : -0.0000\n",
      "Dihedral 852  854  857  860   : -0.0000\n",
      "Dihedral 857  862  860  861   : -0.0000\n",
      "Dihedral 857  854  852  865   : -0.0000\n",
      "Side Chain Topographical Entropy (GLN 57) : 2.8621\n",
      "----------Working on resid : 58 (ILE)----------\n",
      "Found 6 exclusive dihedrals in residue ILE\n",
      "Dihedral 867  869  871  876   : -0.0000\n",
      "Dihedral 876  871  873  880   : -0.0000\n",
      "Dihedral 869  871  873  880   : -0.0000\n",
      "Dihedral 876  871  869  884   : 0.8087\n",
      "Dihedral 867  869  871  873   : 0.8087\n",
      "Dihedral 873  871  869  884   : 0.8087\n",
      "Side Chain Topographical Entropy (ILE 58) : 2.4262\n",
      "----------Working on resid : 59 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 890  895  893  894   : -0.0000\n",
      "Dihedral 886  888  890  893   : 0.4618\n",
      "Dihedral 888  890  893  895   : 4.9082\n",
      "Dihedral 893  890  888  898   : -0.0000\n",
      "Dihedral 888  890  893  894   : -0.0000\n",
      "Side Chain Topographical Entropy (ASN 59) : 5.3700\n",
      "----------Working on resid : 60 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 907  904  902  909   : -0.0000\n",
      "Dihedral 900  902  904  907   : -0.0000\n",
      "Side Chain Topographical Entropy (SER 60) : 0.0000\n",
      "----------Working on resid : 61 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 913  915  918  921   : -0.0000\n",
      "Dihedral 918  915  913  933   : 3.7682\n",
      "Dihedral 921  924  926  927   : 0.4618\n",
      "Dihedral 921  924  926  930   : -0.0000\n",
      "Dihedral 918  921  924  926   : 0.4618\n",
      "Dihedral 924  927  926  930   : -0.0000\n",
      "Dihedral 915  918  921  924   : 5.9285\n",
      "Dihedral 911  913  915  918   : 4.3579\n",
      "Side Chain Topographical Entropy (ARG 61) : 14.9783\n",
      "----------Working on resid : 62 (TRP)----------\n",
      "Found 24 exclusive dihedrals in residue TRP\n",
      "Dihedral 949  953  955  951   : -0.0000\n",
      "Dihedral 942  943  946  948   : -0.0000\n",
      "Dihedral 939  942  945  943   : -0.0000\n",
      "Dihedral 939  942  943  946   : -0.0000\n",
      "Dihedral 942  945  948  951   : -0.0000\n",
      "Dihedral 945  942  943  946   : -0.0000\n",
      "Dihedral 949  945  948  951   : -0.0000\n",
      "Dihedral 942  945  948  946   : -0.0000\n",
      "Dihedral 939  942  945  948   : -0.0000\n",
      "Dihedral 943  946  948  945   : -0.0000\n",
      "Dihedral 948  945  949  953   : -0.0000\n",
      "Dihedral 943  942  945  949   : -0.0000\n",
      "Dihedral 943  946  948  951   : -0.0000\n",
      "Dihedral 943  942  945  948   : -0.0000\n",
      "Dihedral 939  942  945  949   : -0.0000\n",
      "Dihedral 946  948  945  949   : -0.0000\n",
      "Dihedral 942  939  937  957   : -0.0000\n",
      "Dihedral 942  945  949  953   : -0.0000\n",
      "Dihedral 948  951  955  953   : -0.0000\n",
      "Dihedral 945  949  953  955   : -0.0000\n",
      "Dihedral 946  948  951  955   : -0.0000\n",
      "Dihedral 937  939  942  943   : 5.7432\n",
      "Dihedral 945  948  951  955   : -0.0000\n",
      "Dihedral 935  937  939  942   : 0.4618\n",
      "Side Chain Topographical Entropy (TRP 62) : 6.2050\n",
      "----------Working on resid : 63 (TRP)----------\n",
      "Found 24 exclusive dihedrals in residue TRP\n",
      "Dihedral 973  969  972  975   : -0.0000\n",
      "Dihedral 972  975  979  977   : -0.0000\n",
      "Dihedral 966  967  970  972   : -0.0000\n",
      "Dihedral 967  966  969  973   : -0.0000\n",
      "Dihedral 961  963  966  967   : 3.7682\n",
      "Dihedral 969  973  977  979   : -0.0000\n",
      "Dihedral 972  969  973  977   : -0.0000\n",
      "Dihedral 973  977  979  975   : -0.0000\n",
      "Dihedral 963  966  969  967   : -0.0000\n",
      "Dihedral 963  966  969  973   : -0.0000\n",
      "Dihedral 966  969  973  977   : -0.0000\n",
      "Dihedral 969  972  975  979   : -0.0000\n",
      "Dihedral 959  961  963  966   : -0.0000\n",
      "Dihedral 970  972  969  973   : -0.0000\n",
      "Dihedral 966  963  961  981   : -0.0000\n",
      "Dihedral 966  969  972  975   : -0.0000\n",
      "Dihedral 967  970  972  975   : -0.0000\n",
      "Dihedral 969  966  967  970   : -0.0000\n",
      "Dihedral 967  970  972  969   : -0.0000\n",
      "Dihedral 963  966  969  972   : -0.0000\n",
      "Dihedral 970  972  975  979   : -0.0000\n",
      "Dihedral 966  969  972  970   : -0.0000\n",
      "Dihedral 963  966  967  970   : -0.0000\n",
      "Dihedral 967  966  969  972   : -0.0000\n",
      "Side Chain Topographical Entropy (TRP 63) : 3.7682\n",
      "----------Working on resid : 64 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 983  985  987  990   : -0.0000\n",
      "Dihedral 985  987  990  1217  : 5.7627\n",
      "Dihedral 990  987  985  991   : -0.0000\n",
      "Side Chain Topographical Entropy (CYS 64) : 5.7627\n",
      "----------Working on resid : 65 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 995  997  1000 1002  : 1.1117\n",
      "Dihedral 997  1002 1000 1001  : -0.0000\n",
      "Dihedral 995  997  1000 1001  : 1.1117\n",
      "Dihedral 993  995  997  1000  : 1.6384\n",
      "Dihedral 1000 997  995  1005  : 3.0310\n",
      "Side Chain Topographical Entropy (ASN 65) : 6.8929\n",
      "----------Working on resid : 66 (ASP)----------\n",
      "Found 5 exclusive dihedrals in residue ASP\n",
      "Dihedral 1009 1011 1014 1015  : 0.9228\n",
      "Dihedral 1014 1011 1009 1017  : 0.8087\n",
      "Dihedral 1007 1009 1011 1014  : 0.8087\n",
      "Dihedral 1011 1015 1014 1016  : -0.0000\n",
      "Dihedral 1009 1011 1014 1016  : 5.2534\n",
      "Side Chain Topographical Entropy (ASP 66) : 7.7937\n",
      "----------Working on resid : 67 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 67) : 0.0000\n",
      "----------Working on resid : 68 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 1036 1039 1041 1042  : 0.8087\n",
      "Dihedral 1039 1042 1041 1045  : -0.0000\n",
      "Dihedral 1033 1036 1039 1041  : 6.0621\n",
      "Dihedral 1033 1030 1028 1048  : -0.0000\n",
      "Dihedral 1028 1030 1033 1036  : 4.4608\n",
      "Dihedral 1036 1039 1041 1045  : -0.0000\n",
      "Dihedral 1030 1033 1036 1039  : 1.1117\n",
      "Dihedral 1026 1028 1030 1033  : -0.0000\n",
      "Side Chain Topographical Entropy (ARG 68) : 12.4433\n",
      "----------Working on resid : 69 (THR)----------\n",
      "Found 4 exclusive dihedrals in residue THR\n",
      "Dihedral 1056 1054 1052 1062  : -0.0000\n",
      "Dihedral 1050 1052 1054 1056  : -0.0000\n",
      "Dihedral 1058 1054 1052 1062  : -0.0000\n",
      "Dihedral 1050 1052 1054 1058  : -0.0000\n",
      "Side Chain Topographical Entropy (THR 69) : 0.0000\n",
      "----------Working on resid : 70 (PRO)----------\n",
      "Found 6 exclusive dihedrals in residue PRO\n",
      "Dihedral 1070 1067 1065 1076  : -0.0000\n",
      "Dihedral 1065 1064 1073 1070  : -0.0000\n",
      "Dihedral 1064 1073 1070 1067  : -0.0000\n",
      "Dihedral 1065 1067 1070 1073  : 5.7301\n",
      "Dihedral 1062 1064 1073 1070  : -0.0000\n",
      "Dihedral 1064 1065 1067 1070  : -0.0000\n",
      "Side Chain Topographical Entropy (PRO 70) : 5.7301\n",
      "----------Working on resid : 71 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 71) : 0.0000\n",
      "----------Working on resid : 72 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 1092 1089 1087 1094  : 2.6848\n",
      "Dihedral 1085 1087 1089 1092  : 2.6848\n",
      "Side Chain Topographical Entropy (SER 72) : 5.3695\n",
      "----------Working on resid : 73 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 1106 1109 1111 1112  : -0.0000\n",
      "Dihedral 1096 1098 1100 1103  : 1.1117\n",
      "Dihedral 1103 1106 1109 1111  : 5.7432\n",
      "Dihedral 1106 1109 1111 1115  : -0.0000\n",
      "Dihedral 1100 1103 1106 1109  : 2.8621\n",
      "Dihedral 1109 1112 1111 1115  : -0.0000\n",
      "Dihedral 1103 1100 1098 1118  : 1.1117\n",
      "Dihedral 1098 1100 1103 1106  : 4.5590\n",
      "Side Chain Topographical Entropy (ARG 73) : 15.3877\n",
      "----------Working on resid : 74 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 1122 1124 1127 1128  : -0.0000\n",
      "Dihedral 1120 1122 1124 1127  : 1.3859\n",
      "Dihedral 1127 1124 1122 1132  : -0.0000\n",
      "Dihedral 1122 1124 1127 1129  : 5.1269\n",
      "Dihedral 1124 1129 1127 1128  : -0.0000\n",
      "Side Chain Topographical Entropy (ASN 74) : 6.5128\n",
      "----------Working on resid : 75 (LEU)----------\n",
      "Found 4 exclusive dihedrals in residue LEU\n",
      "Dihedral 1136 1138 1141 1143  : -0.0000\n",
      "Dihedral 1141 1138 1136 1151  : -0.0000\n",
      "Dihedral 1136 1138 1141 1147  : -0.0000\n",
      "Dihedral 1134 1136 1138 1141  : -0.0000\n",
      "Side Chain Topographical Entropy (LEU 75) : 0.0000\n",
      "----------Working on resid : 76 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 1155 1157 1160 1404  : -0.0000\n",
      "Dihedral 1160 1157 1155 1161  : -0.0000\n",
      "Dihedral 1153 1155 1157 1160  : -0.0000\n",
      "Side Chain Topographical Entropy (CYS 76) : 0.0000\n",
      "----------Working on resid : 77 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 1170 1167 1165 1175  : 1.8735\n",
      "Dihedral 1165 1167 1170 1171  : 4.9954\n",
      "Dihedral 1163 1165 1167 1170  : 4.9850\n",
      "Dihedral 1165 1167 1170 1172  : 4.9954\n",
      "Dihedral 1167 1172 1170 1171  : -0.0000\n",
      "Side Chain Topographical Entropy (ASN 77) : 16.8493\n",
      "----------Working on resid : 78 (ILE)----------\n",
      "Found 6 exclusive dihedrals in residue ILE\n",
      "Dihedral 1177 1179 1181 1186  : -0.0000\n",
      "Dihedral 1179 1181 1183 1190  : 0.4618\n",
      "Dihedral 1186 1181 1183 1190  : 0.4618\n",
      "Dihedral 1186 1181 1179 1194  : -0.0000\n",
      "Dihedral 1177 1179 1181 1183  : -0.0000\n",
      "Dihedral 1183 1181 1179 1194  : -0.0000\n",
      "Side Chain Topographical Entropy (ILE 78) : 0.9237\n",
      "----------Working on resid : 79 (PRO)----------\n",
      "Found 6 exclusive dihedrals in residue PRO\n",
      "Dihedral 1197 1199 1202 1205  : 5.7301\n",
      "Dihedral 1197 1196 1205 1202  : -0.0000\n",
      "Dihedral 1194 1196 1205 1202  : -0.0000\n",
      "Dihedral 1202 1199 1197 1208  : -0.0000\n",
      "Dihedral 1196 1205 1202 1199  : -0.0000\n",
      "Dihedral 1196 1197 1199 1202  : -0.0000\n",
      "Side Chain Topographical Entropy (PRO 79) : 5.7301\n",
      "----------Working on resid : 80 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 1217 1214 1212 1218  : -0.0000\n",
      "Dihedral 1210 1212 1214 1217  : -0.0000\n",
      "Dihedral 990  1217 1214 1212  : -0.0000\n",
      "Side Chain Topographical Entropy (CYS 80) : 0.0000\n",
      "----------Working on resid : 81 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 1220 1222 1224 1227  : -0.0000\n",
      "Dihedral 1227 1224 1222 1229  : -0.0000\n",
      "Side Chain Topographical Entropy (SER 81) : 0.0000\n",
      "----------Working on resid : 82 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 82) : 0.0000\n",
      "----------Working on resid : 83 (LEU)----------\n",
      "Found 4 exclusive dihedrals in residue LEU\n",
      "Dihedral 1248 1245 1243 1258  : -0.0000\n",
      "Dihedral 1241 1243 1245 1248  : -0.0000\n",
      "Dihedral 1243 1245 1248 1254  : -0.0000\n",
      "Dihedral 1243 1245 1248 1250  : -0.0000\n",
      "Side Chain Topographical Entropy (LEU 83) : 0.0000\n",
      "----------Working on resid : 84 (LEU)----------\n",
      "Found 4 exclusive dihedrals in residue LEU\n",
      "Dihedral 1262 1264 1267 1269  : -0.0000\n",
      "Dihedral 1260 1262 1264 1267  : -0.0000\n",
      "Dihedral 1262 1264 1267 1273  : -0.0000\n",
      "Dihedral 1267 1264 1262 1277  : -0.0000\n",
      "Side Chain Topographical Entropy (LEU 84) : 0.0000\n",
      "----------Working on resid : 85 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 1286 1283 1281 1288  : 0.8087\n",
      "Dihedral 1279 1281 1283 1286  : 0.4618\n",
      "Side Chain Topographical Entropy (SER 85) : 1.2706\n",
      "----------Working on resid : 86 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 1290 1292 1294 1297  : 0.4618\n",
      "Dihedral 1297 1294 1292 1299  : 0.4618\n",
      "Side Chain Topographical Entropy (SER 86) : 0.9237\n",
      "----------Working on resid : 87 (ASP)----------\n",
      "Found 5 exclusive dihedrals in residue ASP\n",
      "Dihedral 1305 1309 1308 1310  : -0.0000\n",
      "Dihedral 1303 1305 1308 1309  : 4.3242\n",
      "Dihedral 1308 1305 1303 1311  : -0.0000\n",
      "Dihedral 1303 1305 1308 1310  : 7.3450\n",
      "Dihedral 1301 1303 1305 1308  : -0.0000\n",
      "Side Chain Topographical Entropy (ASP 87) : 11.6692\n",
      "----------Working on resid : 88 (ILE)----------\n",
      "Found 6 exclusive dihedrals in residue ILE\n",
      "Dihedral 1315 1317 1319 1326  : -0.0000\n",
      "Dihedral 1313 1315 1317 1322  : -0.0000\n",
      "Dihedral 1322 1317 1315 1330  : -0.0000\n",
      "Dihedral 1322 1317 1319 1326  : 0.4618\n",
      "Dihedral 1319 1317 1315 1330  : -0.0000\n",
      "Dihedral 1313 1315 1317 1319  : -0.0000\n",
      "Side Chain Topographical Entropy (ILE 88) : 0.4618\n",
      "----------Working on resid : 89 (THR)----------\n",
      "Found 4 exclusive dihedrals in residue THR\n",
      "Dihedral 1332 1334 1336 1338  : 0.8087\n",
      "Dihedral 1338 1336 1334 1344  : -0.0000\n",
      "Dihedral 1340 1336 1334 1344  : -0.0000\n",
      "Dihedral 1332 1334 1336 1340  : -0.0000\n",
      "Side Chain Topographical Entropy (THR 89) : 0.8087\n",
      "----------Working on resid : 90 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 90) : 0.0000\n",
      "----------Working on resid : 91 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 1356 1358 1360 1363  : -0.0000\n",
      "Dihedral 1363 1360 1358 1365  : -0.0000\n",
      "Side Chain Topographical Entropy (SER 91) : 0.0000\n",
      "----------Working on resid : 92 (VAL)----------\n",
      "Found 4 exclusive dihedrals in residue VAL\n",
      "Dihedral 1367 1369 1371 1377  : -0.0000\n",
      "Dihedral 1373 1371 1369 1381  : -0.0000\n",
      "Dihedral 1367 1369 1371 1373  : -0.0000\n",
      "Dihedral 1377 1371 1369 1381  : -0.0000\n",
      "Side Chain Topographical Entropy (VAL 92) : 0.0000\n",
      "----------Working on resid : 93 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 1385 1387 1390 1391  : 5.6941\n",
      "Dihedral 1387 1392 1390 1391  : -0.0000\n",
      "Dihedral 1385 1387 1390 1392  : 7.7133\n",
      "Dihedral 1390 1387 1385 1395  : 5.7627\n",
      "Dihedral 1383 1385 1387 1390  : 5.7432\n",
      "Side Chain Topographical Entropy (ASN 93) : 24.9133\n",
      "----------Working on resid : 94 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 1160 1404 1401 1399  : -0.0000\n",
      "Dihedral 1397 1399 1401 1404  : -0.0000\n",
      "Dihedral 1404 1401 1399 1405  : -0.0000\n",
      "Side Chain Topographical Entropy (CYS 94) : 0.0000\n",
      "----------Working on resid : 95 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 95) : 0.0000\n",
      "----------Working on resid : 96 (LYS)----------\n",
      "Found 5 exclusive dihedrals in residue LYS\n",
      "Dihedral 1417 1419 1421 1424  : -0.0000\n",
      "Dihedral 1421 1424 1427 1430  : 8.0466\n",
      "Dihedral 1424 1427 1430 1433  : -0.0000\n",
      "Dihedral 1424 1421 1419 1437  : -0.0000\n",
      "Dihedral 1419 1421 1424 1427  : -0.0000\n",
      "Side Chain Topographical Entropy (LYS 96) : 8.0466\n",
      "----------Working on resid : 97 (LYS)----------\n",
      "Found 5 exclusive dihedrals in residue LYS\n",
      "Dihedral 1446 1443 1441 1459  : 4.4608\n",
      "Dihedral 1441 1443 1446 1449  : 0.4618\n",
      "Dihedral 1446 1449 1452 1455  : 2.4983\n",
      "Dihedral 1443 1446 1449 1452  : 0.8087\n",
      "Dihedral 1439 1441 1443 1446  : 5.1269\n",
      "Side Chain Topographical Entropy (LYS 97) : 13.3565\n",
      "----------Working on resid : 98 (ILE)----------\n",
      "Found 6 exclusive dihedrals in residue ILE\n",
      "Dihedral 1470 1465 1467 1474  : -0.0000\n",
      "Dihedral 1463 1465 1467 1474  : -0.0000\n",
      "Dihedral 1470 1465 1463 1478  : -0.0000\n",
      "Dihedral 1461 1463 1465 1467  : 0.4618\n",
      "Dihedral 1467 1465 1463 1478  : -0.0000\n",
      "Dihedral 1461 1463 1465 1470  : -0.0000\n",
      "Side Chain Topographical Entropy (ILE 98) : 0.4618\n",
      "----------Working on resid : 99 (VAL)----------\n",
      "Found 4 exclusive dihedrals in residue VAL\n",
      "Dihedral 1490 1484 1482 1494  : 0.8087\n",
      "Dihedral 1486 1484 1482 1494  : 0.8087\n",
      "Dihedral 1480 1482 1484 1486  : 0.8087\n",
      "Dihedral 1480 1482 1484 1490  : 0.8087\n",
      "Side Chain Topographical Entropy (VAL 99) : 3.2349\n",
      "----------Working on resid : 100 (SER)----------\n",
      "Found 2 exclusive dihedrals in residue SER\n",
      "Dihedral 1503 1500 1498 1505  : 5.7432\n",
      "Dihedral 1496 1498 1500 1503  : 5.7301\n",
      "Side Chain Topographical Entropy (SER 100) : 11.4732\n",
      "----------Working on resid : 101 (ASP)----------\n",
      "Found 5 exclusive dihedrals in residue ASP\n",
      "Dihedral 1507 1509 1511 1514  : 2.3017\n",
      "Dihedral 1509 1511 1514 1515  : 1.3859\n",
      "Dihedral 1509 1511 1514 1516  : -0.0000\n",
      "Dihedral 1511 1515 1514 1516  : -0.0000\n",
      "Dihedral 1514 1511 1509 1517  : 1.1117\n",
      "Side Chain Topographical Entropy (ASP 101) : 4.7993\n",
      "----------Working on resid : 102 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 102) : 0.0000\n",
      "----------Working on resid : 103 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 1528 1530 1533 1534  : 4.4608\n",
      "Dihedral 1533 1530 1528 1538  : 4.0199\n",
      "Dihedral 1528 1530 1533 1535  : 5.6826\n",
      "Dihedral 1526 1528 1530 1533  : 3.6337\n",
      "Dihedral 1530 1535 1533 1534  : -0.0000\n",
      "Side Chain Topographical Entropy (ASN 103) : 17.7970\n",
      "----------Working on resid : 104 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 104) : 0.0000\n",
      "----------Working on resid : 105 (MET)----------\n",
      "Found 4 exclusive dihedrals in residue MET\n",
      "Dihedral 1551 1554 1557 1558  : 8.3226\n",
      "Dihedral 1554 1551 1549 1562  : 4.0199\n",
      "Dihedral 1549 1551 1554 1557  : 0.4618\n",
      "Dihedral 1547 1549 1551 1554  : 3.3461\n",
      "Side Chain Topographical Entropy (MET 105) : 16.1504\n",
      "----------Working on resid : 106 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 1564 1566 1568 1571  : -0.0000\n",
      "Dihedral 1571 1568 1566 1576  : -0.0000\n",
      "Dihedral 1566 1568 1571 1573  : 2.6848\n",
      "Dihedral 1568 1573 1571 1572  : -0.0000\n",
      "Dihedral 1566 1568 1571 1572  : 0.4618\n",
      "Side Chain Topographical Entropy (ASN 106) : 3.1466\n",
      "----------Working on resid : 107 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 107) : 0.0000\n",
      "----------Working on resid : 108 (TRP)----------\n",
      "Found 24 exclusive dihedrals in residue TRP\n",
      "Dihedral 1598 1595 1596 1599  : -0.0000\n",
      "Dihedral 1595 1598 1602 1606  : -0.0000\n",
      "Dihedral 1595 1592 1590 1610  : -0.0000\n",
      "Dihedral 1588 1590 1592 1595  : -0.0000\n",
      "Dihedral 1592 1595 1596 1599  : -0.0000\n",
      "Dihedral 1601 1604 1608 1606  : -0.0000\n",
      "Dihedral 1602 1598 1601 1604  : -0.0000\n",
      "Dihedral 1601 1598 1602 1606  : -0.0000\n",
      "Dihedral 1599 1601 1598 1602  : -0.0000\n",
      "Dihedral 1596 1595 1598 1601  : -0.0000\n",
      "Dihedral 1595 1596 1599 1601  : -0.0000\n",
      "Dihedral 1596 1599 1601 1604  : -0.0000\n",
      "Dihedral 1592 1595 1598 1601  : -0.0000\n",
      "Dihedral 1596 1599 1601 1598  : -0.0000\n",
      "Dihedral 1595 1598 1601 1604  : -0.0000\n",
      "Dihedral 1602 1606 1608 1604  : -0.0000\n",
      "Dihedral 1599 1601 1604 1608  : -0.0000\n",
      "Dihedral 1598 1601 1604 1608  : -0.0000\n",
      "Dihedral 1592 1595 1598 1596  : -0.0000\n",
      "Dihedral 1596 1595 1598 1602  : -0.0000\n",
      "Dihedral 1598 1602 1606 1608  : -0.0000\n",
      "Dihedral 1590 1592 1595 1596  : 2.3017\n",
      "Dihedral 1592 1595 1598 1602  : -0.0000\n",
      "Dihedral 1595 1598 1601 1599  : -0.0000\n",
      "Side Chain Topographical Entropy (TRP 108) : 2.3017\n",
      "----------Working on resid : 109 (VAL)----------\n",
      "Found 4 exclusive dihedrals in residue VAL\n",
      "Dihedral 1612 1614 1616 1618  : -0.0000\n",
      "Dihedral 1612 1614 1616 1622  : -0.0000\n",
      "Dihedral 1618 1616 1614 1626  : -0.0000\n",
      "Dihedral 1622 1616 1614 1626  : -0.0000\n",
      "Side Chain Topographical Entropy (VAL 109) : 0.0000\n",
      "----------Working on resid : 110 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 110) : 0.0000\n",
      "----------Working on resid : 111 (TRP)----------\n",
      "Found 24 exclusive dihedrals in residue TRP\n",
      "Dihedral 1645 1648 1652 1656  : -0.0000\n",
      "Dihedral 1645 1642 1640 1660  : 0.4618\n",
      "Dihedral 1642 1645 1648 1652  : -0.0000\n",
      "Dihedral 1646 1645 1648 1651  : -0.0000\n",
      "Dihedral 1648 1651 1654 1658  : -0.0000\n",
      "Dihedral 1651 1648 1652 1656  : -0.0000\n",
      "Dihedral 1652 1656 1658 1654  : -0.0000\n",
      "Dihedral 1640 1642 1645 1646  : 5.6941\n",
      "Dihedral 1646 1645 1648 1652  : -0.0000\n",
      "Dihedral 1645 1648 1651 1649  : -0.0000\n",
      "Dihedral 1642 1645 1646 1649  : -0.0000\n",
      "Dihedral 1645 1646 1649 1651  : -0.0000\n",
      "Dihedral 1649 1651 1648 1652  : -0.0000\n",
      "Dihedral 1648 1652 1656 1658  : -0.0000\n",
      "Dihedral 1646 1649 1651 1654  : -0.0000\n",
      "Dihedral 1651 1654 1658 1656  : -0.0000\n",
      "Dihedral 1652 1648 1651 1654  : -0.0000\n",
      "Dihedral 1642 1645 1648 1651  : -0.0000\n",
      "Dihedral 1645 1648 1651 1654  : -0.0000\n",
      "Dihedral 1646 1649 1651 1648  : -0.0000\n",
      "Dihedral 1649 1651 1654 1658  : -0.0000\n",
      "Dihedral 1638 1640 1642 1645  : 0.8087\n",
      "Dihedral 1642 1645 1648 1646  : -0.0000\n",
      "Dihedral 1648 1645 1646 1649  : -0.0000\n",
      "Side Chain Topographical Entropy (TRP 111) : 6.9646\n",
      "----------Working on resid : 112 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 1672 1675 1677 1681  : 0.4618\n",
      "Dihedral 1672 1675 1677 1678  : -0.0000\n",
      "Dihedral 1675 1678 1677 1681  : -0.0000\n",
      "Dihedral 1669 1672 1675 1677  : -0.0000\n",
      "Dihedral 1669 1666 1664 1684  : -0.0000\n",
      "Dihedral 1666 1669 1672 1675  : -0.0000\n",
      "Dihedral 1662 1664 1666 1669  : -0.0000\n",
      "Dihedral 1664 1666 1669 1672  : 2.6848\n",
      "Side Chain Topographical Entropy (ARG 112) : 3.1466\n",
      "----------Working on resid : 113 (ASN)----------\n",
      "Found 5 exclusive dihedrals in residue ASN\n",
      "Dihedral 1690 1695 1693 1694  : -0.0000\n",
      "Dihedral 1688 1690 1693 1695  : 8.7346\n",
      "Dihedral 1693 1690 1688 1698  : 5.6941\n",
      "Dihedral 1688 1690 1693 1694  : 6.0621\n",
      "Dihedral 1686 1688 1690 1693  : 5.6941\n",
      "Side Chain Topographical Entropy (ASN 113) : 26.1849\n",
      "----------Working on resid : 114 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 1704 1707 1710 1713  : 2.9698\n",
      "Dihedral 1707 1710 1713 1715  : 4.5590\n",
      "Dihedral 1702 1704 1707 1710  : 3.7682\n",
      "Dihedral 1710 1713 1715 1719  : -0.0000\n",
      "Dihedral 1700 1702 1704 1707  : -0.0000\n",
      "Dihedral 1707 1704 1702 1722  : -0.0000\n",
      "Dihedral 1713 1716 1715 1719  : -0.0000\n",
      "Dihedral 1710 1713 1715 1716  : -0.0000\n",
      "Side Chain Topographical Entropy (ARG 114) : 11.2970\n",
      "----------Working on resid : 115 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 1724 1726 1728 1731  : 0.4618\n",
      "Dihedral 468  1731 1728 1726  : -0.0000\n",
      "Dihedral 1731 1728 1726 1732  : 0.4618\n",
      "Side Chain Topographical Entropy (CYS 115) : 0.9237\n",
      "----------Working on resid : 116 (LYS)----------\n",
      "Found 5 exclusive dihedrals in residue LYS\n",
      "Dihedral 1734 1736 1738 1741  : 5.0579\n",
      "Dihedral 1741 1738 1736 1754  : 5.1269\n",
      "Dihedral 1741 1744 1747 1750  : 2.0960\n",
      "Dihedral 1738 1741 1744 1747  : 3.1380\n",
      "Dihedral 1736 1738 1741 1744  : -0.0000\n",
      "Side Chain Topographical Entropy (LYS 116) : 15.4188\n",
      "----------Working on resid : 117 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 117) : 0.0000\n",
      "----------Working on resid : 118 (THR)----------\n",
      "Found 4 exclusive dihedrals in residue THR\n",
      "Dihedral 1769 1767 1765 1775  : -0.0000\n",
      "Dihedral 1763 1765 1767 1769  : 0.4618\n",
      "Dihedral 1771 1767 1765 1775  : -0.0000\n",
      "Dihedral 1763 1765 1767 1771  : 0.4618\n",
      "Side Chain Topographical Entropy (THR 118) : 0.9237\n",
      "----------Working on resid : 119 (ASP)----------\n",
      "Found 5 exclusive dihedrals in residue ASP\n",
      "Dihedral 1779 1781 1784 1785  : 0.4618\n",
      "Dihedral 1784 1781 1779 1787  : -0.0000\n",
      "Dihedral 1781 1785 1784 1786  : -0.0000\n",
      "Dihedral 1777 1779 1781 1784  : -0.0000\n",
      "Dihedral 1779 1781 1784 1786  : 5.0579\n",
      "Side Chain Topographical Entropy (ASP 119) : 5.5197\n",
      "----------Working on resid : 120 (VAL)----------\n",
      "Found 4 exclusive dihedrals in residue VAL\n",
      "Dihedral 1789 1791 1793 1799  : 0.4618\n",
      "Dihedral 1795 1793 1791 1803  : -0.0000\n",
      "Dihedral 1799 1793 1791 1803  : -0.0000\n",
      "Dihedral 1789 1791 1793 1795  : -0.0000\n",
      "Side Chain Topographical Entropy (VAL 120) : 0.4618\n",
      "----------Working on resid : 121 (GLN)----------\n",
      "Found 6 exclusive dihedrals in residue GLN\n",
      "Dihedral 1807 1809 1812 1815  : 5.0579\n",
      "Dihedral 1809 1812 1815 1816  : 8.2069\n",
      "Dihedral 1812 1817 1815 1816  : -0.0000\n",
      "Dihedral 1809 1812 1815 1817  : 8.2069\n",
      "Dihedral 1812 1809 1807 1820  : 3.6337\n",
      "Dihedral 1805 1807 1809 1812  : 3.6337\n",
      "Side Chain Topographical Entropy (GLN 121) : 28.7391\n",
      "----------Working on resid : 122 (ALA)----------\n",
      "Found 0 exclusive dihedrals in residue ALA\n",
      "Side Chain Topographical Entropy (ALA 122) : 0.0000\n",
      "----------Working on resid : 123 (TRP)----------\n",
      "Found 24 exclusive dihedrals in residue TRP\n",
      "Dihedral 1843 1845 1848 1852  : -0.0000\n",
      "Dihedral 1840 1843 1845 1848  : -0.0000\n",
      "Dihedral 1836 1839 1842 1840  : -0.0000\n",
      "Dihedral 1842 1839 1840 1843  : -0.0000\n",
      "Dihedral 1839 1842 1845 1843  : -0.0000\n",
      "Dihedral 1842 1846 1850 1852  : -0.0000\n",
      "Dihedral 1836 1839 1840 1843  : -0.0000\n",
      "Dihedral 1839 1836 1834 1854  : -0.0000\n",
      "Dihedral 1845 1848 1852 1850  : -0.0000\n",
      "Dihedral 1836 1839 1842 1845  : -0.0000\n",
      "Dihedral 1840 1839 1842 1845  : -0.0000\n",
      "Dihedral 1840 1843 1845 1842  : -0.0000\n",
      "Dihedral 1839 1842 1846 1850  : -0.0000\n",
      "Dihedral 1846 1842 1845 1848  : -0.0000\n",
      "Dihedral 1843 1845 1842 1846  : -0.0000\n",
      "Dihedral 1840 1839 1842 1846  : -0.0000\n",
      "Dihedral 1834 1836 1839 1840  : 1.6384\n",
      "Dihedral 1836 1839 1842 1846  : -0.0000\n",
      "Dihedral 1839 1842 1845 1848  : -0.0000\n",
      "Dihedral 1839 1840 1843 1845  : -0.0000\n",
      "Dihedral 1846 1850 1852 1848  : -0.0000\n",
      "Dihedral 1832 1834 1836 1839  : -0.0000\n",
      "Dihedral 1842 1845 1848 1852  : -0.0000\n",
      "Dihedral 1845 1842 1846 1850  : -0.0000\n",
      "Side Chain Topographical Entropy (TRP 123) : 1.6384\n",
      "----------Working on resid : 124 (ILE)----------\n",
      "Found 6 exclusive dihedrals in residue ILE\n",
      "Dihedral 1862 1860 1858 1873  : -0.0000\n",
      "Dihedral 1856 1858 1860 1865  : -0.0000\n",
      "Dihedral 1858 1860 1862 1869  : 3.3461\n",
      "Dihedral 1865 1860 1862 1869  : 3.1922\n",
      "Dihedral 1856 1858 1860 1862  : -0.0000\n",
      "Dihedral 1865 1860 1858 1873  : -0.0000\n",
      "Side Chain Topographical Entropy (ILE 124) : 6.5383\n",
      "----------Working on resid : 125 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 1882 1885 1888 1890  : 1.1117\n",
      "Dihedral 1877 1879 1882 1885  : 1.3859\n",
      "Dihedral 1885 1888 1890 1894  : -0.0000\n",
      "Dihedral 1888 1891 1890 1894  : -0.0000\n",
      "Dihedral 1875 1877 1879 1882  : -0.0000\n",
      "Dihedral 1879 1882 1885 1888  : 1.8735\n",
      "Dihedral 1882 1879 1877 1897  : -0.0000\n",
      "Dihedral 1885 1888 1890 1891  : -0.0000\n",
      "Side Chain Topographical Entropy (ARG 125) : 4.3711\n",
      "----------Working on resid : 126 (GLY)----------\n",
      "Found 0 exclusive dihedrals in residue GLY\n",
      "Side Chain Topographical Entropy (GLY 126) : 0.0000\n",
      "----------Working on resid : 127 (CYS)----------\n",
      "Found 3 exclusive dihedrals in residue CYS\n",
      "Dihedral 98   1913 1910 1908  : -0.0000\n",
      "Dihedral 1906 1908 1910 1913  : -0.0000\n",
      "Dihedral 1913 1910 1908 1914  : -0.0000\n",
      "Side Chain Topographical Entropy (CYS 127) : 0.0000\n",
      "----------Working on resid : 128 (ARG)----------\n",
      "Found 8 exclusive dihedrals in residue ARG\n",
      "Dihedral 1923 1926 1929 1931  : 5.5457\n",
      "Dihedral 1923 1920 1918 1938  : -0.0000\n",
      "Dihedral 1929 1932 1931 1935  : -0.0000\n",
      "Dihedral 1920 1923 1926 1929  : 5.5832\n",
      "Dihedral 1926 1929 1931 1932  : -0.0000\n",
      "Dihedral 1918 1920 1923 1926  : 5.8865\n",
      "Dihedral 1926 1929 1931 1935  : -0.0000\n",
      "Dihedral 1916 1918 1920 1923  : -0.0000\n",
      "Side Chain Topographical Entropy (ARG 128) : 17.0153\n",
      "----------Working on resid : 129 (LEU)----------\n",
      "Found 5 exclusive dihedrals in residue LEU\n",
      "Dihedral 1940 1942 1944 1947  : 0.4618\n",
      "Dihedral 1947 1944 1942 1957  : -0.0000\n",
      "Dihedral 1942 1944 1947 1953  : 2.7582\n",
      "Dihedral 1942 1958 1957 1959  : -0.0000\n",
      "Dihedral 1942 1944 1947 1949  : 2.7374\n",
      "Side Chain Topographical Entropy (LEU 129) : 5.9574\n",
      "------------------------------------------------------------\n",
      "Total SC Topog. Entropy                  :         621.207\n",
      "------------------------------------------------------------\n",
      "result_topo_SC = 621.2072742842519\n"
     ]
    }
   ],
   "source": [
    "result_topo_SC = EF.compute_topographical_entropy0_SC(\n",
    "    arg_hostDataContainer = dataContainer, \n",
    "    arg_selector = selection_string,\n",
    "    arg_outFile = outfile, \n",
    "    arg_verbose = verbose\n",
    ")\n",
    "\n",
    "print(f\"result_topo_SC = {result_topo_SC}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ead0f792-4665-4014-aa34-7f71656787a0",
   "metadata": {},
   "source": [
    "### Total Entropy"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "a71f0874-9ab2-4b6d-a3cb-00c8d3818544",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Total Entropy = 6897.588318899479 J/mol/K\n"
     ]
    }
   ],
   "source": [
    "total = wm_entropyFF + wm_entropyTT + UA_entropyFF + UA_entropyTT + result_topo_SC +result_topo_BB\n",
    "print(f\"Total Entropy = {total} J/mol/K\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "dc0251a6-51cd-49ea-a51e-ccb93d3e030e",
   "metadata": {},
   "source": [
    "## Load data into POSEIDON object"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "27d6c683-6d78-4efe-910d-7e912261280c",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2022-07-01 07:54:39.259567\n",
      "frame = 0\n",
      "< Timestep 0 with unit cell dimensions [69.57307 69.57307 69.57307 90.      90.      90.     ] >\n",
      "0:00:23.497173\n",
      "frame = 1\n",
      "< Timestep 1 with unit cell dimensions [69.476456 69.476456 69.476456 90.       90.       90.      ] >\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/extractData/HBRAD.py:192: RuntimeWarning: invalid value encountered in arccos\n",
      "  angle1 = np.arccos(cosine_angle)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0:00:43.408170\n",
      "frame = 2\n",
      "< Timestep 2 with unit cell dimensions [69.61369 69.61369 69.61369 90.      90.      90.     ] >\n",
      "0:01:02.702662\n",
      "frame = 3\n",
      "< Timestep 3 with unit cell dimensions [69.52697 69.52697 69.52697 90.      90.      90.     ] >\n",
      "0:01:21.791872\n",
      "frame = 4\n",
      "< Timestep 4 with unit cell dimensions [69.57063 69.57063 69.57063 90.      90.      90.     ] >\n",
      "0:01:42.639399\n",
      "frame = 5\n",
      "< Timestep 5 with unit cell dimensions [69.51649 69.51649 69.51649 90.      90.      90.     ] >\n",
      "0:02:03.379333\n",
      "frame = 6\n",
      "< Timestep 6 with unit cell dimensions [69.44309 69.44309 69.44309 90.      90.      90.     ] >\n",
      "0:02:23.789225\n",
      "frame = 7\n",
      "< Timestep 7 with unit cell dimensions [69.6301 69.6301 69.6301 90.     90.     90.    ] >\n",
      "0:02:44.362540\n",
      "frame = 8\n",
      "< Timestep 8 with unit cell dimensions [69.58307 69.58307 69.58307 90.      90.      90.     ] >\n",
      "0:03:03.665345\n",
      "frame = 9\n",
      "< Timestep 9 with unit cell dimensions [69.59987 69.59987 69.59987 90.      90.      90.     ] >\n",
      "0:03:22.878227\n",
      "frame = 10\n",
      "< Timestep 10 with unit cell dimensions [69.423225 69.423225 69.423225 90.       90.       90.      ] >\n",
      "0:03:42.041520\n",
      "frame = 11\n",
      "< Timestep 11 with unit cell dimensions [69.52472 69.52472 69.52472 90.      90.      90.     ] >\n",
      "0:04:00.950893\n",
      "frame = 12\n",
      "< Timestep 12 with unit cell dimensions [69.57178 69.57178 69.57178 90.      90.      90.     ] >\n",
      "0:04:20.101277\n",
      "frame = 13\n",
      "< Timestep 13 with unit cell dimensions [69.63195 69.63195 69.63195 90.      90.      90.     ] >\n",
      "0:04:39.648544\n",
      "frame = 14\n",
      "< Timestep 14 with unit cell dimensions [69.57624 69.57624 69.57624 90.      90.      90.     ] >\n",
      "0:04:58.673047\n",
      "frame = 15\n",
      "< Timestep 15 with unit cell dimensions [69.51102 69.51102 69.51102 90.      90.      90.     ] >\n",
      "0:05:17.939509\n",
      "frame = 16\n",
      "< Timestep 16 with unit cell dimensions [69.66424 69.66424 69.66424 90.      90.      90.     ] >\n",
      "0:05:37.491462\n",
      "frame = 17\n",
      "< Timestep 17 with unit cell dimensions [69.58037 69.58037 69.58037 90.      90.      90.     ] >\n",
      "0:05:59.811085\n",
      "frame = 18\n",
      "< Timestep 18 with unit cell dimensions [69.56723 69.56723 69.56723 90.      90.      90.     ] >\n",
      "0:06:25.051674\n",
      "frame = 19\n",
      "< Timestep 19 with unit cell dimensions [69.44169 69.44169 69.44169 90.      90.      90.     ] >\n",
      "0:06:45.562353\n",
      "0:06:45.563189\n"
     ]
    }
   ],
   "source": [
    "from CodeEntropy.ClassCollection.PoseidonClass import Poseidon\n",
    "poseidon_object = Poseidon(container=u, start=0, end=20)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "12499173-fe14-49e7-8187-b78aee90695a",
   "metadata": {
    "tags": []
   },
   "source": [
    "## Calculate Entropy"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d3a39def-6a46-4bd6-bf42-0a08c0e82460",
   "metadata": {
    "tags": []
   },
   "source": [
    "### Whole Molecule level"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "e24ce743-deab-45f0-8c7b-a9faf02a0772",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2022-07-01 08:01:24.918433\n",
      "\n",
      "solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "1. Populate Dictionaries\n",
      "\n",
      "memory use: 1.465 GB\n",
      "0:00:00.000895\n",
      "memory use: 1.444 GB\n",
      "0:00:15.993168\n",
      "0:00:15.993540\n",
      "memory use: 1.444 GB\n",
      "\n",
      "Total number of frames: 20.0\n",
      "Number of atoms in each frame: 11645\n",
      "Number of variables in each list: 19\n",
      "\n",
      "2. Process Dictionaries\n",
      "['moleculeLevel']\n",
      "---level: moleculeLevel\n",
      "\n",
      "\n",
      "0:00:18.758795\n",
      "{'moleculeLevel': {'solventData':    nearest assigned shell_num   variable      value count\n",
      "0      ALA      SOL       1.0  Sor_test2   2.045613   270\n",
      "1      ALA      SOL       1.0     Strans  10.853957   270\n",
      "2      ALA      SOL       1.0       Srot   0.541862   270\n",
      "3      ALA      SOL       1.0      count       13.5   270\n",
      "4      ARG      SOL       1.0  Sor_test2   4.307759  2145\n",
      "..     ...      ...       ...        ...        ...   ...\n",
      "79     TYR      SOL       1.0      count       8.45   169\n",
      "80     VAL      SOL       1.0  Sor_test2   2.656455   272\n",
      "81     VAL      SOL       1.0     Strans  11.283552   272\n",
      "82     VAL      SOL       1.0       Srot    0.59179   272\n",
      "83     VAL      SOL       1.0      count       13.6   272\n",
      "\n",
      "[84 rows x 6 columns], 'soluteData':     resName      variable     value count\n",
      "0       ALA     WM_Strans  2.237692   240\n",
      "1       ALA       WM_Srot  1.842312   240\n",
      "2       ALA  WM_UA_Strans   0.00309   240\n",
      "3       ALA    WM_UA_Srot  2.528334   240\n",
      "4       ARG     WM_Strans  6.307841   220\n",
      "..      ...           ...       ...   ...\n",
      "102     VAL     WM_Strans  4.246468   120\n",
      "103     VAL       WM_Srot   3.30274   120\n",
      "104     VAL  WM_UA_Strans  1.857501   120\n",
      "105     VAL    WM_UA_Srot  5.012486   120\n",
      "106     VAL       conf_AE  29.58624   120\n",
      "\n",
      "[107 rows x 4 columns]}}\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/analysis/EECalculation.py:859: RuntimeWarning: invalid value encountered in double_scalars\n",
      "  w = w ** 0.5\n"
     ]
    }
   ],
   "source": [
    "result_wm = poseidon_object.run_analysis(level_list = ['moleculeLevel'], verbose=False, forceUnits=\"Kcal\") # this is because the forces value supplied in this trajectory is in Kcal\n",
    "print(result_wm)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "e77e9fe4-bef4-4581-924a-aec10be30ca6",
   "metadata": {},
   "source": [
    "### Residue Level"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "ade19540-baa8-4547-99f9-49b0c10676bf",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2022-07-01 08:01:43.702703\n",
      "\n",
      "solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "1. Populate Dictionaries\n",
      "\n",
      "memory use: 1.442 GB\n",
      "0:00:00.001196\n",
      "memory use: 1.442 GB\n",
      "0:00:16.582369\n",
      "0:00:16.582742\n",
      "memory use: 1.442 GB\n",
      "\n",
      "Total number of frames: 20.0\n",
      "Number of atoms in each frame: 11645\n",
      "Number of variables in each list: 19\n",
      "\n",
      "2. Process Dictionaries\n",
      "['residLevel_resname']\n",
      "---level: residLevel_resname\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/analysis/EECalculation.py:859: RuntimeWarning: invalid value encountered in double_scalars\n",
      "  w = w ** 0.5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "\n",
      "0:00:22.815625\n",
      "{'residLevel_resname': {'solventData':      nearest assigned shell_num   variable      value count\n",
      "0     ALA_10      SOL       1.0  Sor_test2   2.050395    19\n",
      "1     ALA_10      SOL       1.0     Strans   8.909477    19\n",
      "2     ALA_10      SOL       1.0       Srot   0.379505    19\n",
      "3     ALA_10      SOL       1.0      count       0.95    19\n",
      "4    ALA_107      SOL       1.0  Sor_test2   1.684203    60\n",
      "..       ...      ...       ...        ...        ...   ...\n",
      "515    VAL_2      SOL       1.0      count       6.75   135\n",
      "516   VAL_99      SOL       1.0  Sor_test2        0.0    17\n",
      "517   VAL_99      SOL       1.0     Strans  14.724812    17\n",
      "518   VAL_99      SOL       1.0       Srot   1.644911    17\n",
      "519   VAL_99      SOL       1.0      count       0.85    17\n",
      "\n",
      "[520 rows x 6 columns], 'soluteData':      resName      variable      value count\n",
      "0     ALA_10     WM_Strans   1.844334    20\n",
      "1     ALA_10       WM_Srot   2.242724    20\n",
      "2     ALA_10  WM_UA_Strans   0.018059    20\n",
      "3     ALA_10    WM_UA_Srot   4.074224    20\n",
      "4    ALA_107     WM_Strans   2.703594    20\n",
      "..       ...           ...        ...   ...\n",
      "648   VAL_99     WM_Strans   5.531601    20\n",
      "649   VAL_99       WM_Srot    4.94202    20\n",
      "650   VAL_99  WM_UA_Strans   8.781792    20\n",
      "651   VAL_99    WM_UA_Srot  18.983185    20\n",
      "652   VAL_99       conf_AE  10.810959    20\n",
      "\n",
      "[653 rows x 4 columns], 'contactMatrix':      centre_resid neighbour_resid count centre_resname neighbour_resname\n",
      "0              10               9  3.05         ALA_10               ALA\n",
      "1              10              11  3.05         ALA_10               ALA\n",
      "2              10              14  3.65         ALA_10               ARG\n",
      "3              10             128   0.1         ALA_10               ARG\n",
      "4              10               6   1.6         ALA_10               CYS\n",
      "...           ...             ...   ...            ...               ...\n",
      "1151           99             100  3.05         VAL_99               SER\n",
      "1152           99              28   1.8         VAL_99               TRP\n",
      "1153           99             108   0.3         VAL_99               TRP\n",
      "1154           99              20  0.75         VAL_99               TYR\n",
      "1155           99              23   1.4         VAL_99               TYR\n",
      "\n",
      "[1156 rows x 5 columns]}}\n"
     ]
    }
   ],
   "source": [
    "result_res = poseidon_object.run_analysis(level_list = ['residLevel_resname'], verbose=False, forceUnits=\"Kcal\") # this is because the forces value supplied in this trajectory is in Kcal\n",
    "print(result_res)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b883b430-6385-4da6-9493-65da31141a5b",
   "metadata": {},
   "source": [
    "### United Atom Level"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "6a97aa33-b6cc-450f-9cec-513203a781bc",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2022-07-01 08:02:06.562839\n",
      "\n",
      "solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "1. Populate Dictionaries\n",
      "\n",
      "memory use: 1.442 GB\n",
      "0:00:00.001819\n",
      "memory use: 1.442 GB\n",
      "0:00:17.453313\n",
      "0:00:17.454214\n",
      "memory use: 1.442 GB\n",
      "\n",
      "Total number of frames: 20.0\n",
      "Number of atoms in each frame: 11645\n",
      "Number of variables in each list: 19\n",
      "\n",
      "2. Process Dictionaries\n",
      "['residLevel_resname']\n",
      "---level: residLevel_resname\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/analysis/EECalculation.py:859: RuntimeWarning: invalid value encountered in double_scalars\n",
      "  w = w ** 0.5\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "\n",
      "0:00:23.437742\n",
      "{'residLevel_resname': {'solventData':      nearest assigned shell_num   variable      value count\n",
      "0     ALA_10      SOL       1.0  Sor_test2   2.050395    19\n",
      "1     ALA_10      SOL       1.0     Strans   8.909477    19\n",
      "2     ALA_10      SOL       1.0       Srot   0.379505    19\n",
      "3     ALA_10      SOL       1.0      count       0.95    19\n",
      "4    ALA_107      SOL       1.0  Sor_test2   1.684203    60\n",
      "..       ...      ...       ...        ...        ...   ...\n",
      "515    VAL_2      SOL       1.0      count       6.75   135\n",
      "516   VAL_99      SOL       1.0  Sor_test2        0.0    17\n",
      "517   VAL_99      SOL       1.0     Strans  14.724812    17\n",
      "518   VAL_99      SOL       1.0       Srot   1.644911    17\n",
      "519   VAL_99      SOL       1.0      count       0.85    17\n",
      "\n",
      "[520 rows x 6 columns], 'soluteData':      resName      variable      value count\n",
      "0     ALA_10     WM_Strans   1.844334    20\n",
      "1     ALA_10       WM_Srot   2.242724    20\n",
      "2     ALA_10  WM_UA_Strans   0.018059    20\n",
      "3     ALA_10    WM_UA_Srot   4.074224    20\n",
      "4    ALA_107     WM_Strans   2.703594    20\n",
      "..       ...           ...        ...   ...\n",
      "648   VAL_99     WM_Strans   5.531601    20\n",
      "649   VAL_99       WM_Srot    4.94202    20\n",
      "650   VAL_99  WM_UA_Strans   8.781792    20\n",
      "651   VAL_99    WM_UA_Srot  18.983185    20\n",
      "652   VAL_99       conf_AE  10.810959    20\n",
      "\n",
      "[653 rows x 4 columns], 'contactMatrix':      centre_resid neighbour_resid count centre_resname neighbour_resname\n",
      "0              10               9  3.05         ALA_10               ALA\n",
      "1              10              11  3.05         ALA_10               ALA\n",
      "2              10              14  3.65         ALA_10               ARG\n",
      "3              10             128   0.1         ALA_10               ARG\n",
      "4              10               6   1.6         ALA_10               CYS\n",
      "...           ...             ...   ...            ...               ...\n",
      "1151           99             100  3.05         VAL_99               SER\n",
      "1152           99              28   1.8         VAL_99               TRP\n",
      "1153           99             108   0.3         VAL_99               TRP\n",
      "1154           99              20  0.75         VAL_99               TYR\n",
      "1155           99              23   1.4         VAL_99               TYR\n",
      "\n",
      "[1156 rows x 5 columns]}}\n"
     ]
    }
   ],
   "source": [
    "result_res = poseidon_object.run_analysis(level_list = ['residLevel_resname'], verbose=False, forceUnits=\"Kcal\") # this is because the forces value supplied in this trajectory is in Kcal\n",
    "print(result_res)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fa24f719-a17d-4a3d-aeac-d6553887e759",
   "metadata": {},
   "source": [
    "### Solute Contact"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "8b901262-e191-4f3d-afb4-b1944debe30e",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2022-07-01 08:02:30.038599\n",
      "\n",
      "solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']\n",
      "\n",
      "1. Populate Dictionaries\n",
      "\n",
      "memory use: 1.442 GB\n",
      "0:00:00.002518\n",
      "memory use: 1.442 GB\n",
      "0:00:03.103853\n",
      "0:00:03.104352\n",
      "memory use: 1.442 GB\n",
      "\n",
      "Total number of frames: 20.0\n",
      "Number of atoms in each frame: 11645\n",
      "Number of variables in each list: 19\n",
      "\n",
      "2. Process Dictionaries\n",
      "['soluteContacts']\n",
      "---level: soluteContacts\n",
      "\n",
      "\n",
      "0:00:14.487437\n",
      "{'soluteContacts': {'solventData':               nearest assigned shell_num   variable      value count\n",
      "0     ALA_107_ALA_107      SOL       1.0  Sor_test2   0.483728    13\n",
      "1     ALA_107_ALA_107      SOL       1.0     Strans  12.249477    13\n",
      "2     ALA_107_ALA_107      SOL       1.0       Srot   1.600586    13\n",
      "3     ALA_107_ALA_107      SOL       1.0      count       0.65    13\n",
      "4     ALA_107_ARG_112      SOL       1.0  Sor_test2   0.173337    18\n",
      "...               ...      ...       ...        ...        ...   ...\n",
      "5691    VAL_99_TYR_23      SOL       1.0      count        0.2     4\n",
      "5692    VAL_99_VAL_99      SOL       1.0  Sor_test2        0.0     7\n",
      "5693    VAL_99_VAL_99      SOL       1.0     Strans  21.266607     7\n",
      "5694    VAL_99_VAL_99      SOL       1.0       Srot   1.604742     7\n",
      "5695    VAL_99_VAL_99      SOL       1.0      count       0.35     7\n",
      "\n",
      "[5696 rows x 6 columns], 'soluteData': Empty DataFrame\n",
      "Columns: [resName, variable, value, count]\n",
      "Index: []}}\n"
     ]
    }
   ],
   "source": [
    "result_solcon = poseidon_object.run_analysis(level_list = ['soluteContacts'], verbose=False, forceUnits=\"Kcal\") # this is because the forces value supplied in this trajectory is in Kcal\n",
    "print(result_solcon)"
   ]
  }
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