diff --git a/jupyter/requisite_internal_values.ipynb b/jupyter/requisite_internal_values.ipynb
index 880fee8..9329bd0 100644
--- a/jupyter/requisite_internal_values.ipynb
+++ b/jupyter/requisite_internal_values.ipynb
@@ -11,16 +11,28 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 179,
    "metadata": {},
    "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "244d2364e3bf4bfc89c748dc0e4e2060",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": []
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
     {
      "data": {
       "text/plain": [
        "PosixPath('/home/t-kevinwu/protdiff/data')"
       ]
      },
-     "execution_count": 1,
+     "execution_count": 179,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -37,9 +49,11 @@
     "import json\n",
     "\n",
     "import numpy as np\n",
+    "import pandas as pd\n",
     "import matplotlib.pyplot as plt\n",
     "import seaborn as sns\n",
     "import py3Dmol\n",
+    "import nglview as nv\n",
     "\n",
     "import torch\n",
     "\n",
@@ -81,51 +95,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 208,
    "metadata": {},
    "outputs": [
     {
      "data": {
-      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1662656175070607\"  style=\"position: relative; width: 400px; height: 300px\">\n        <p id=\"3dmolwarning_1662656175070607\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n      resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdn.jsdelivr.net/npm/3dmol@latest/build/3Dmol-min.min.js');\n}\n\nvar viewer_1662656175070607 = null;\nvar warn = document.getElementById(\"3dmolwarning_1662656175070607\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1662656175070607 = $3Dmol.createViewer($(\"#3dmolviewer_1662656175070607\"),{backgroundColor:\"white\"});\nviewer_1662656175070607.zoomTo();\n\tviewer_1662656175070607.addModelsAsFrames(\"HEADER    PLANT PROTEIN                           30-APR-81   1CRN              \\nTITLE     WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC RESOLUTION.        \\nTITLE    2 PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS OF CRAMBIN             \\nCOMPND    MOL_ID: 1;                                                            \\nCOMPND   2 MOLECULE: CRAMBIN;                                                   \\nCOMPND   3 CHAIN: A;                                                            \\nCOMPND   4 ENGINEERED: YES                                                      \\nSOURCE    MOL_ID: 1;                                                            \\nSOURCE   2 ORGANISM_SCIENTIFIC: CRAMBE HISPANICA SUBSP. ABYSSINICA;             \\nSOURCE   3 ORGANISM_TAXID: 3721;                                                \\nSOURCE   4 STRAIN: SUBSP. ABYSSINICA                                            \\nKEYWDS    PLANT SEED PROTEIN, PLANT PROTEIN                                     \\nEXPDTA    X-RAY DIFFRACTION                                                     \\nAUTHOR    W.A.HENDRICKSON,M.M.TEETER                                            \\nREVDAT   8   29-NOV-17 1CRN    1       HELIX                                    \\nREVDAT   7   11-JUL-12 1CRN    1       SCALE1 VERSN  HEADER                     \\nREVDAT   6   24-FEB-09 1CRN    1       VERSN                                    \\nREVDAT   5   16-APR-87 1CRN    1       HEADER                                   \\nREVDAT   4   04-MAR-85 1CRN    1       REMARK                                   \\nREVDAT   3   30-SEP-83 1CRN    1       REVDAT                                   \\nREVDAT   2   03-DEC-81 1CRN    1       SHEET                                    \\nREVDAT   1   28-JUL-81 1CRN    0                                                \\nJRNL        AUTH   M.M.TEETER                                                   \\nJRNL        TITL   WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC           \\nJRNL        TITL 2 RESOLUTION: PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS OF \\nJRNL        TITL 3 CRAMBIN.                                                     \\nJRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  81  6014 1984              \\nJRNL        REFN                   ISSN 0027-8424                               \\nJRNL        PMID   16593516                                                     \\nJRNL        DOI    10.1073/PNAS.81.19.6014                                      \\nREMARK   1                                                                      \\nREMARK   1 REFERENCE 1                                                          \\nREMARK   1  AUTH   W.A.HENDRICKSON,M.M.TEETER                                   \\nREMARK   1  TITL   STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN DETERMINED      \\nREMARK   1  TITL 2 DIRECTLY FROM THE ANOMALOUS SCATTERING OF SULPHUR            \\nREMARK   1  REF    NATURE                        V. 290   107 1981              \\nREMARK   1  REFN                   ISSN 0028-0836                               \\nREMARK   1 REFERENCE 2                                                          \\nREMARK   1  AUTH   M.M.TEETER,W.A.HENDRICKSON                                   \\nREMARK   1  TITL   HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN CRAMBIN    \\nREMARK   1  REF    J.MOL.BIOL.                   V. 127   219 1979              \\nREMARK   1  REFN                   ISSN 0022-2836                               \\nREMARK   2                                                                      \\nREMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       \\nREMARK   3                                                                      \\nREMARK   3 REFINEMENT.                                                          \\nREMARK   3   PROGRAM     : PROLSQ                                               \\nREMARK   3   AUTHORS     : KONNERT,HENDRICKSON                                  \\nREMARK   3                                                                      \\nREMARK   3  DATA USED IN REFINEMENT.                                            \\nREMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50                           \\nREMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : NULL                           \\nREMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           \\nREMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           \\nREMARK   3   NUMBER OF REFLECTIONS             : NULL                           \\nREMARK   3                                                                      \\nREMARK   3  FIT TO DATA USED IN REFINEMENT.                                     \\nREMARK   3   CROSS-VALIDATION METHOD          : NULL                            \\nREMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            \\nREMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            \\nREMARK   3   R VALUE            (WORKING SET) : NULL                            \\nREMARK   3   FREE R VALUE                     : NULL                            \\nREMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            \\nREMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            \\nREMARK   3                                                                      \\nREMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               \\nREMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   \\nREMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : NULL                   \\nREMARK   3   FREE R VALUE                  (NO CUTOFF) : NULL                   \\nREMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   \\nREMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : NULL                   \\nREMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : NULL                   \\nREMARK   3                                                                      \\nREMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    \\nREMARK   3   PROTEIN ATOMS            : 327                                     \\nREMARK   3   NUCLEIC ACID ATOMS       : 0                                       \\nREMARK   3   HETEROGEN ATOMS          : 0                                       \\nREMARK   3   SOLVENT ATOMS            : 0                                       \\nREMARK   3                                                                      \\nREMARK   3  B VALUES.                                                           \\nREMARK   3   FROM WILSON PLOT           (A**2) : NULL                           \\nREMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           \\nREMARK   3   OVERALL ANISOTROPIC B VALUE.                                       \\nREMARK   3    B11 (A**2) : NULL                                                 \\nREMARK   3    B22 (A**2) : NULL                                                 \\nREMARK   3    B33 (A**2) : NULL                                                 \\nREMARK   3    B12 (A**2) : NULL                                                 \\nREMARK   3    B13 (A**2) : NULL                                                 \\nREMARK   3    B23 (A**2) : NULL                                                 \\nREMARK   3                                                                      \\nREMARK   3  ESTIMATED COORDINATE ERROR.                                         \\nREMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            \\nREMARK   3   ESD FROM SIGMAA              (A) : NULL                            \\nREMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            \\nREMARK   3                                                                      \\nREMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   \\nREMARK   3   DISTANCE RESTRAINTS.                    RMS    SIGMA               \\nREMARK   3    BOND LENGTH                     (A) : NULL  ; NULL                \\nREMARK   3    ANGLE DISTANCE                  (A) : NULL  ; NULL                \\nREMARK   3    INTRAPLANAR 1-4 DISTANCE        (A) : NULL  ; NULL                \\nREMARK   3    H-BOND OR METAL COORDINATION    (A) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3   PLANE RESTRAINT                  (A) : NULL  ; NULL                \\nREMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3   NON-BONDED CONTACT RESTRAINTS.                                     \\nREMARK   3    SINGLE TORSION                  (A) : NULL  ; NULL                \\nREMARK   3    MULTIPLE TORSION                (A) : NULL  ; NULL                \\nREMARK   3    H-BOND (X...Y)                  (A) : NULL  ; NULL                \\nREMARK   3    H-BOND (X-H...Y)                (A) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3   CONFORMATIONAL TORSION ANGLE RESTRAINTS.                           \\nREMARK   3    SPECIFIED                 (DEGREES) : NULL  ; NULL                \\nREMARK   3    PLANAR                    (DEGREES) : NULL  ; NULL                \\nREMARK   3    STAGGERED                 (DEGREES) : NULL  ; NULL                \\nREMARK   3    TRANSVERSE                (DEGREES) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                \\nREMARK   3   MAIN-CHAIN BOND               (A**2) : NULL  ; NULL                \\nREMARK   3   MAIN-CHAIN ANGLE              (A**2) : NULL  ; NULL                \\nREMARK   3   SIDE-CHAIN BOND               (A**2) : NULL  ; NULL                \\nREMARK   3   SIDE-CHAIN ANGLE              (A**2) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3  OTHER REFINEMENT REMARKS: NULL                                      \\nREMARK   4                                                                      \\nREMARK   4 1CRN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         \\nREMARK 100                                                                      \\nREMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                \\nREMARK 100 THE DEPOSITION ID IS D_1000172485.                                   \\nREMARK 200                                                                      \\nREMARK 200 EXPERIMENTAL DETAILS                                                 \\nREMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  \\nREMARK 200  DATE OF DATA COLLECTION        : NULL                               \\nREMARK 200  TEMPERATURE           (KELVIN) : NULL                               \\nREMARK 200  PH                             : NULL                               \\nREMARK 200  NUMBER OF CRYSTALS USED        : NULL                               \\nREMARK 200                                                                      \\nREMARK 200  SYNCHROTRON              (Y/N) : NULL                               \\nREMARK 200  RADIATION SOURCE               : NULL                               \\nREMARK 200  BEAMLINE                       : NULL                               \\nREMARK 200  X-RAY GENERATOR MODEL          : NULL                               \\nREMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               \\nREMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               \\nREMARK 200  MONOCHROMATOR                  : NULL                               \\nREMARK 200  OPTICS                         : NULL                               \\nREMARK 200                                                                      \\nREMARK 200  DETECTOR TYPE                  : NULL                               \\nREMARK 200  DETECTOR MANUFACTURER          : NULL                               \\nREMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               \\nREMARK 200  DATA SCALING SOFTWARE          : NULL                               \\nREMARK 200                                                                      \\nREMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL                               \\nREMARK 200  RESOLUTION RANGE HIGH      (A) : NULL                               \\nREMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               \\nREMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               \\nREMARK 200                                                                      \\nREMARK 200 OVERALL.                                                             \\nREMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               \\nREMARK 200  DATA REDUNDANCY                : NULL                               \\nREMARK 200  R MERGE                    (I) : NULL                               \\nREMARK 200  R SYM                      (I) : NULL                               \\nREMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               \\nREMARK 200                                                                      \\nREMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     \\nREMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     \\nREMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     \\nREMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               \\nREMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               \\nREMARK 200  R MERGE FOR SHELL          (I) : NULL                               \\nREMARK 200  R SYM FOR SHELL            (I) : NULL                               \\nREMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               \\nREMARK 200                                                                      \\nREMARK 200 DIFFRACTION PROTOCOL: NULL                                           \\nREMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         \\nREMARK 200 SOFTWARE USED: NULL                                                  \\nREMARK 200 STARTING MODEL: NULL                                                 \\nREMARK 200                                                                      \\nREMARK 200 REMARK: NULL                                                         \\nREMARK 280                                                                      \\nREMARK 280 CRYSTAL                                                              \\nREMARK 280 SOLVENT CONTENT, VS   (%): 32.16                                     \\nREMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.81                     \\nREMARK 280                                                                      \\nREMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     \\nREMARK 290                                                                      \\nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            \\nREMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         \\nREMARK 290                                                                      \\nREMARK 290      SYMOP   SYMMETRY                                                \\nREMARK 290     NNNMMM   OPERATOR                                                \\nREMARK 290       1555   X,Y,Z                                                   \\nREMARK 290       2555   -X,Y+1/2,-Z                                             \\nREMARK 290                                                                      \\nREMARK 290     WHERE NNN -> OPERATOR NUMBER                                     \\nREMARK 290           MMM -> TRANSLATION VECTOR                                  \\nREMARK 290                                                                      \\nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            \\nREMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             \\nREMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                \\nREMARK 290 RELATED MOLECULES.                                                   \\nREMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            \\nREMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            \\nREMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            \\nREMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            \\nREMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        9.32500            \\nREMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            \\nREMARK 290                                                                      \\nREMARK 290 REMARK: NULL                                                         \\nREMARK 300                                                                      \\nREMARK 300 BIOMOLECULE: 1                                                       \\nREMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                \\nREMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  \\nREMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               \\nREMARK 300 BURIED SURFACE AREA.                                                 \\nREMARK 350                                                                      \\nREMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           \\nREMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                \\nREMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          \\nREMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          \\nREMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               \\nREMARK 350                                                                      \\nREMARK 350 BIOMOLECULE: 1                                                       \\nREMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         \\nREMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     \\nREMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            \\nREMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            \\nREMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            \\nREMARK 400                                                                      \\nREMARK 400 COMPOUND                                                             \\nREMARK 400 THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED             \\nREMARK 400 IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS            \\nREMARK 400 THAT MAY AFFECT THE DETERMINATION OF END POINTS.  PLEASE             \\nREMARK 400 CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL                 \\nREMARK 400 DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES             \\nREMARK 400 WHEN MAKING USE OF THE SPECIFICATIONS.                               \\nREMARK 500                                                                      \\nREMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         \\nREMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       \\nREMARK 500                                                                      \\nREMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              \\nREMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               \\nREMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               \\nREMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 \\nREMARK 500                                                                      \\nREMARK 500 STANDARD TABLE:                                                      \\nREMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              \\nREMARK 500                                                                      \\nREMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        \\nREMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     \\nREMARK 500                                                                      \\nREMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     \\nREMARK 500    ARG A  10   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.6 DEGREES          \\nREMARK 500    TYR A  29   CB  -  CG  -  CD1 ANGL. DEV. =  -4.7 DEGREES          \\nREMARK 500                                                                      \\nREMARK 500 REMARK: NULL                                                         \\nDBREF  1CRN A    1    46  UNP    P01542   CRAM_CRAAB       1     46             \\nSEQRES   1 A   46  THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE          \\nSEQRES   2 A   46  ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA ILE CYS          \\nSEQRES   3 A   46  ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR          \\nSEQRES   4 A   46  CYS PRO GLY ASP TYR ALA ASN                                  \\nHELIX    1  H1 ILE A    7  PRO A   19  13/10 CONFORMATION RES 17,19       13    \\nHELIX    2  H2 GLU A   23  THR A   30  1DISTORTED 3/10 AT RES 30           8    \\nSHEET    1  S1 2 THR A   1  CYS A   4  0                                        \\nSHEET    2  S1 2 CYS A  32  ILE A  35 -1                                        \\nSSBOND   1 CYS A    3    CYS A   40                          1555   1555  2.00  \\nSSBOND   2 CYS A    4    CYS A   32                          1555   1555  2.04  \\nSSBOND   3 CYS A   16    CYS A   26                          1555   1555  2.05  \\nCRYST1   40.960   18.650   22.520  90.00  90.77  90.00 P 1 21 1      2          \\nORIGX1      1.000000  0.000000  0.000000        0.00000                         \\nORIGX2      0.000000  1.000000  0.000000        0.00000                         \\nORIGX3      0.000000  0.000000  1.000000        0.00000                         \\nSCALE1      0.024414  0.000000  0.000328        0.00000                         \\nSCALE2      0.000000  0.053619  0.000000        0.00000                         \\nSCALE3      0.000000  0.000000  0.044409        0.00000                         \\nATOM      1  N   THR A   1      17.047  14.099   3.625  1.00 13.79           N  \\nATOM      2  CA  THR A   1      16.967  12.784   4.338  1.00 10.80           C  \\nATOM      3  C   THR A   1      15.685  12.755   5.133  1.00  9.19           C  \\nATOM      4  O   THR A   1      15.268  13.825   5.594  1.00  9.85           O  \\nATOM      5  CB  THR A   1      18.170  12.703   5.337  1.00 13.02           C  \\nATOM      6  OG1 THR A   1      19.334  12.829   4.463  1.00 15.06           O  \\nATOM      7  CG2 THR A   1      18.150  11.546   6.304  1.00 14.23           C  \\nATOM      8  N   THR A   2      15.115  11.555   5.265  1.00  7.81           N  \\nATOM      9  CA  THR A   2      13.856  11.469   6.066  1.00  8.31           C  \\nATOM     10  C   THR A   2      14.164  10.785   7.379  1.00  5.80           C  \\nATOM     11  O   THR A   2      14.993   9.862   7.443  1.00  6.94           O  \\nATOM     12  CB  THR A   2      12.732  10.711   5.261  1.00 10.32           C  \\nATOM     13  OG1 THR A   2      13.308   9.439   4.926  1.00 12.81           O  \\nATOM     14  CG2 THR A   2      12.484  11.442   3.895  1.00 11.90           C  \\nATOM     15  N   CYS A   3      13.488  11.241   8.417  1.00  5.24           N  \\nATOM     16  CA  CYS A   3      13.660  10.707   9.787  1.00  5.39           C  \\nATOM     17  C   CYS A   3      12.269  10.431  10.323  1.00  4.45           C  \\nATOM     18  O   CYS A   3      11.393  11.308  10.185  1.00  6.54           O  \\nATOM     19  CB  CYS A   3      14.368  11.748  10.691  1.00  5.99           C  \\nATOM     20  SG  CYS A   3      15.885  12.426  10.016  1.00  7.01           S  \\nATOM     21  N   CYS A   4      12.019   9.272  10.928  1.00  3.90           N  \\nATOM     22  CA  CYS A   4      10.646   8.991  11.408  1.00  4.24           C  \\nATOM     23  C   CYS A   4      10.654   8.793  12.919  1.00  3.72           C  \\nATOM     24  O   CYS A   4      11.659   8.296  13.491  1.00  5.30           O  \\nATOM     25  CB  CYS A   4      10.057   7.752  10.682  1.00  4.41           C  \\nATOM     26  SG  CYS A   4       9.837   8.018   8.904  1.00  4.72           S  \\nATOM     27  N   PRO A   5       9.561   9.108  13.563  1.00  3.96           N  \\nATOM     28  CA  PRO A   5       9.448   9.034  15.012  1.00  4.25           C  \\nATOM     29  C   PRO A   5       9.288   7.670  15.606  1.00  4.96           C  \\nATOM     30  O   PRO A   5       9.490   7.519  16.819  1.00  7.44           O  \\nATOM     31  CB  PRO A   5       8.230   9.957  15.345  1.00  5.11           C  \\nATOM     32  CG  PRO A   5       7.338   9.786  14.114  1.00  5.24           C  \\nATOM     33  CD  PRO A   5       8.366   9.804  12.958  1.00  5.20           C  \\nATOM     34  N   SER A   6       8.875   6.686  14.796  1.00  4.83           N  \\nATOM     35  CA  SER A   6       8.673   5.314  15.279  1.00  4.45           C  \\nATOM     36  C   SER A   6       8.753   4.376  14.083  1.00  4.99           C  \\nATOM     37  O   SER A   6       8.726   4.858  12.923  1.00  4.61           O  \\nATOM     38  CB  SER A   6       7.340   5.121  15.996  1.00  5.05           C  \\nATOM     39  OG  SER A   6       6.274   5.220  15.031  1.00  6.39           O  \\nATOM     40  N   ILE A   7       8.881   3.075  14.358  1.00  4.94           N  \\nATOM     41  CA  ILE A   7       8.912   2.083  13.258  1.00  6.33           C  \\nATOM     42  C   ILE A   7       7.581   2.090  12.506  1.00  5.32           C  \\nATOM     43  O   ILE A   7       7.670   2.031  11.245  1.00  6.85           O  \\nATOM     44  CB  ILE A   7       9.207   0.677  13.924  1.00  8.43           C  \\nATOM     45  CG1 ILE A   7      10.714   0.702  14.312  1.00  9.78           C  \\nATOM     46  CG2 ILE A   7       8.811  -0.477  12.969  1.00 11.70           C  \\nATOM     47  CD1 ILE A   7      11.185  -0.516  15.142  1.00  9.92           C  \\nATOM     48  N   VAL A   8       6.458   2.162  13.159  1.00  5.02           N  \\nATOM     49  CA  VAL A   8       5.145   2.209  12.453  1.00  6.93           C  \\nATOM     50  C   VAL A   8       5.115   3.379  11.461  1.00  5.39           C  \\nATOM     51  O   VAL A   8       4.664   3.268  10.343  1.00  6.30           O  \\nATOM     52  CB  VAL A   8       3.995   2.354  13.478  1.00  9.64           C  \\nATOM     53  CG1 VAL A   8       2.716   2.891  12.869  1.00 13.85           C  \\nATOM     54  CG2 VAL A   8       3.758   1.032  14.208  1.00 11.97           C  \\nATOM     55  N   ALA A   9       5.606   4.546  11.941  1.00  3.73           N  \\nATOM     56  CA  ALA A   9       5.598   5.767  11.082  1.00  3.56           C  \\nATOM     57  C   ALA A   9       6.441   5.527   9.850  1.00  4.13           C  \\nATOM     58  O   ALA A   9       6.052   5.933   8.744  1.00  4.36           O  \\nATOM     59  CB  ALA A   9       6.022   6.977  11.891  1.00  4.80           C  \\nATOM     60  N   ARG A  10       7.647   4.909  10.005  1.00  3.73           N  \\nATOM     61  CA  ARG A  10       8.496   4.609   8.837  1.00  3.38           C  \\nATOM     62  C   ARG A  10       7.798   3.609   7.876  1.00  3.47           C  \\nATOM     63  O   ARG A  10       7.878   3.778   6.651  1.00  4.67           O  \\nATOM     64  CB  ARG A  10       9.847   4.020   9.305  1.00  3.95           C  \\nATOM     65  CG  ARG A  10      10.752   3.607   8.149  1.00  4.55           C  \\nATOM     66  CD  ARG A  10      11.226   4.699   7.244  1.00  5.89           C  \\nATOM     67  NE  ARG A  10      12.143   5.571   8.035  1.00  6.20           N  \\nATOM     68  CZ  ARG A  10      12.758   6.609   7.443  1.00  7.52           C  \\nATOM     69  NH1 ARG A  10      12.539   6.932   6.158  1.00 10.68           N  \\nATOM     70  NH2 ARG A  10      13.601   7.322   8.202  1.00  9.48           N  \\nATOM     71  N   SER A  11       7.186   2.582   8.445  1.00  5.19           N  \\nATOM     72  CA  SER A  11       6.500   1.584   7.565  1.00  4.60           C  \\nATOM     73  C   SER A  11       5.382   2.313   6.773  1.00  4.84           C  \\nATOM     74  O   SER A  11       5.213   2.016   5.557  1.00  5.84           O  \\nATOM     75  CB  SER A  11       5.908   0.462   8.400  1.00  5.91           C  \\nATOM     76  OG  SER A  11       6.990  -0.272   9.012  1.00  8.38           O  \\nATOM     77  N   ASN A  12       4.648   3.182   7.446  1.00  3.54           N  \\nATOM     78  CA  ASN A  12       3.545   3.935   6.751  1.00  4.57           C  \\nATOM     79  C   ASN A  12       4.107   4.851   5.691  1.00  4.14           C  \\nATOM     80  O   ASN A  12       3.536   5.001   4.617  1.00  5.52           O  \\nATOM     81  CB  ASN A  12       2.663   4.677   7.748  1.00  6.42           C  \\nATOM     82  CG  ASN A  12       1.802   3.735   8.610  1.00  8.25           C  \\nATOM     83  OD1 ASN A  12       1.567   2.613   8.165  1.00 12.72           O  \\nATOM     84  ND2 ASN A  12       1.394   4.252   9.767  1.00  9.92           N  \\nATOM     85  N   PHE A  13       5.259   5.498   6.005  1.00  3.43           N  \\nATOM     86  CA  PHE A  13       5.929   6.358   5.055  1.00  3.49           C  \\nATOM     87  C   PHE A  13       6.304   5.578   3.799  1.00  3.40           C  \\nATOM     88  O   PHE A  13       6.136   6.072   2.653  1.00  4.07           O  \\nATOM     89  CB  PHE A  13       7.183   6.994   5.754  1.00  5.48           C  \\nATOM     90  CG  PHE A  13       7.884   8.006   4.883  1.00  5.57           C  \\nATOM     91  CD1 PHE A  13       8.906   7.586   4.027  1.00  6.99           C  \\nATOM     92  CD2 PHE A  13       7.532   9.373   4.983  1.00  6.52           C  \\nATOM     93  CE1 PHE A  13       9.560   8.539   3.194  1.00  8.20           C  \\nATOM     94  CE2 PHE A  13       8.176  10.281   4.145  1.00  6.34           C  \\nATOM     95  CZ  PHE A  13       9.141   9.845   3.292  1.00  6.84           C  \\nATOM     96  N   ASN A  14       6.900   4.390   3.989  1.00  3.64           N  \\nATOM     97  CA  ASN A  14       7.331   3.607   2.791  1.00  4.31           C  \\nATOM     98  C   ASN A  14       6.116   3.210   1.915  1.00  3.98           C  \\nATOM     99  O   ASN A  14       6.240   3.144   0.684  1.00  6.22           O  \\nATOM    100  CB  ASN A  14       8.145   2.404   3.240  1.00  5.81           C  \\nATOM    101  CG  ASN A  14       9.555   2.856   3.730  1.00  6.82           C  \\nATOM    102  OD1 ASN A  14      10.013   3.895   3.323  1.00  9.43           O  \\nATOM    103  ND2 ASN A  14      10.120   1.956   4.539  1.00  8.21           N  \\nATOM    104  N   VAL A  15       4.993   2.927   2.571  1.00  3.76           N  \\nATOM    105  CA  VAL A  15       3.782   2.599   1.742  1.00  3.98           C  \\nATOM    106  C   VAL A  15       3.296   3.871   1.004  1.00  3.80           C  \\nATOM    107  O   VAL A  15       2.947   3.817  -0.189  1.00  4.85           O  \\nATOM    108  CB  VAL A  15       2.698   1.953   2.608  1.00  4.71           C  \\nATOM    109  CG1 VAL A  15       1.384   1.826   1.806  1.00  6.67           C  \\nATOM    110  CG2 VAL A  15       3.174   0.533   3.005  1.00  6.26           C  \\nATOM    111  N   CYS A  16       3.321   4.987   1.720  1.00  3.79           N  \\nATOM    112  CA  CYS A  16       2.890   6.285   1.126  1.00  3.54           C  \\nATOM    113  C   CYS A  16       3.687   6.597  -0.111  1.00  3.48           C  \\nATOM    114  O   CYS A  16       3.200   7.147  -1.103  1.00  4.63           O  \\nATOM    115  CB  CYS A  16       3.039   7.369   2.240  1.00  4.58           C  \\nATOM    116  SG  CYS A  16       2.559   9.014   1.649  1.00  5.66           S  \\nATOM    117  N   ARG A  17       4.997   6.227  -0.100  1.00  3.99           N  \\nATOM    118  CA  ARG A  17       5.895   6.489  -1.213  1.00  3.83           C  \\nATOM    119  C   ARG A  17       5.738   5.560  -2.409  1.00  3.79           C  \\nATOM    120  O   ARG A  17       6.228   5.901  -3.507  1.00  5.39           O  \\nATOM    121  CB  ARG A  17       7.370   6.507  -0.731  1.00  4.11           C  \\nATOM    122  CG  ARG A  17       7.717   7.687   0.206  1.00  4.69           C  \\nATOM    123  CD  ARG A  17       7.949   8.947  -0.615  1.00  5.10           C  \\nATOM    124  NE  ARG A  17       9.212   8.856  -1.337  1.00  4.71           N  \\nATOM    125  CZ  ARG A  17       9.537   9.533  -2.431  1.00  5.28           C  \\nATOM    126  NH1 ARG A  17       8.659  10.350  -3.032  1.00  6.67           N  \\nATOM    127  NH2 ARG A  17      10.793   9.491  -2.899  1.00  6.41           N  \\nATOM    128  N   LEU A  18       5.051   4.411  -2.204  1.00  4.70           N  \\nATOM    129  CA  LEU A  18       4.933   3.431  -3.326  1.00  5.46           C  \\nATOM    130  C   LEU A  18       4.397   4.014  -4.620  1.00  5.13           C  \\nATOM    131  O   LEU A  18       4.988   3.755  -5.687  1.00  5.55           O  \\nATOM    132  CB  LEU A  18       4.196   2.184  -2.863  1.00  6.47           C  \\nATOM    133  CG  LEU A  18       4.960   1.178  -1.991  1.00  7.43           C  \\nATOM    134  CD1 LEU A  18       3.907   0.097  -1.634  1.00  8.70           C  \\nATOM    135  CD2 LEU A  18       6.129   0.606  -2.768  1.00  9.39           C  \\nATOM    136  N   PRO A  19       3.329   4.795  -4.543  1.00  4.28           N  \\nATOM    137  CA  PRO A  19       2.792   5.376  -5.797  1.00  5.38           C  \\nATOM    138  C   PRO A  19       3.573   6.540  -6.322  1.00  6.30           C  \\nATOM    139  O   PRO A  19       3.260   7.045  -7.422  1.00  9.62           O  \\nATOM    140  CB  PRO A  19       1.358   5.766  -5.472  1.00  5.87           C  \\nATOM    141  CG  PRO A  19       1.223   5.694  -3.993  1.00  6.47           C  \\nATOM    142  CD  PRO A  19       2.421   4.941  -3.408  1.00  6.45           C  \\nATOM    143  N   GLY A  20       4.565   7.047  -5.559  1.00  4.94           N  \\nATOM    144  CA  GLY A  20       5.366   8.191  -6.018  1.00  5.39           C  \\nATOM    145  C   GLY A  20       5.007   9.481  -5.280  1.00  5.03           C  \\nATOM    146  O   GLY A  20       5.535  10.510  -5.730  1.00  7.34           O  \\nATOM    147  N   THR A  21       4.181   9.438  -4.262  1.00  4.10           N  \\nATOM    148  CA  THR A  21       3.767  10.609  -3.513  1.00  3.94           C  \\nATOM    149  C   THR A  21       5.017  11.397  -3.042  1.00  3.96           C  \\nATOM    150  O   THR A  21       5.947  10.757  -2.523  1.00  5.82           O  \\nATOM    151  CB  THR A  21       2.992  10.188  -2.225  1.00  4.13           C  \\nATOM    152  OG1 THR A  21       2.051   9.144  -2.623  1.00  5.45           O  \\nATOM    153  CG2 THR A  21       2.260  11.349  -1.551  1.00  5.41           C  \\nATOM    154  N   PRO A  22       4.971  12.703  -3.176  1.00  5.04           N  \\nATOM    155  CA  PRO A  22       6.143  13.513  -2.696  1.00  4.69           C  \\nATOM    156  C   PRO A  22       6.400  13.233  -1.225  1.00  4.19           C  \\nATOM    157  O   PRO A  22       5.485  13.061  -0.382  1.00  4.47           O  \\nATOM    158  CB  PRO A  22       5.703  14.969  -2.920  1.00  7.12           C  \\nATOM    159  CG  PRO A  22       4.676  14.893  -3.996  1.00  7.03           C  \\nATOM    160  CD  PRO A  22       3.964  13.567  -3.811  1.00  4.90           C  \\nATOM    161  N   GLU A  23       7.728  13.297  -0.921  1.00  5.16           N  \\nATOM    162  CA  GLU A  23       8.114  13.103   0.500  1.00  5.31           C  \\nATOM    163  C   GLU A  23       7.427  14.073   1.410  1.00  4.11           C  \\nATOM    164  O   GLU A  23       7.036  13.682   2.540  1.00  5.11           O  \\nATOM    165  CB  GLU A  23       9.648  13.285   0.660  1.00  6.16           C  \\nATOM    166  CG  GLU A  23      10.440  12.093   0.063  1.00  7.48           C  \\nATOM    167  CD  GLU A  23      11.941  12.170   0.391  1.00  9.40           C  \\nATOM    168  OE1 GLU A  23      12.416  13.225   0.681  1.00 10.40           O  \\nATOM    169  OE2 GLU A  23      12.539  11.070   0.292  1.00 13.32           O  \\nATOM    170  N   ALA A  24       7.212  15.334   0.966  1.00  4.56           N  \\nATOM    171  CA  ALA A  24       6.614  16.317   1.913  1.00  4.49           C  \\nATOM    172  C   ALA A  24       5.212  15.936   2.350  1.00  4.10           C  \\nATOM    173  O   ALA A  24       4.782  16.166   3.495  1.00  5.64           O  \\nATOM    174  CB  ALA A  24       6.605  17.695   1.246  1.00  5.80           C  \\nATOM    175  N   ILE A  25       4.445  15.318   1.405  1.00  4.37           N  \\nATOM    176  CA  ILE A  25       3.074  14.894   1.756  1.00  5.44           C  \\nATOM    177  C   ILE A  25       3.085  13.643   2.645  1.00  4.32           C  \\nATOM    178  O   ILE A  25       2.315  13.523   3.578  1.00  4.72           O  \\nATOM    179  CB  ILE A  25       2.204  14.637   0.462  1.00  6.42           C  \\nATOM    180  CG1 ILE A  25       1.815  16.048  -0.129  1.00  7.50           C  \\nATOM    181  CG2 ILE A  25       0.903  13.864   0.811  1.00  7.65           C  \\nATOM    182  CD1 ILE A  25       0.756  16.761   0.757  1.00  7.80           C  \\nATOM    183  N   CYS A  26       4.032  12.764   2.313  1.00  3.92           N  \\nATOM    184  CA  CYS A  26       4.180  11.549   3.187  1.00  4.37           C  \\nATOM    185  C   CYS A  26       4.632  11.944   4.596  1.00  3.95           C  \\nATOM    186  O   CYS A  26       4.227  11.252   5.547  1.00  4.74           O  \\nATOM    187  CB  CYS A  26       5.038  10.518   2.539  1.00  4.63           C  \\nATOM    188  SG  CYS A  26       4.349   9.794   1.022  1.00  5.61           S  \\nATOM    189  N   ALA A  27       5.408  13.012   4.694  1.00  3.89           N  \\nATOM    190  CA  ALA A  27       5.879  13.502   6.026  1.00  4.43           C  \\nATOM    191  C   ALA A  27       4.696  13.908   6.882  1.00  4.26           C  \\nATOM    192  O   ALA A  27       4.528  13.422   8.025  1.00  5.44           O  \\nATOM    193  CB  ALA A  27       6.880  14.615   5.830  1.00  5.36           C  \\nATOM    194  N   THR A  28       3.827  14.802   6.358  1.00  4.53           N  \\nATOM    195  CA  THR A  28       2.691  15.221   7.194  1.00  5.08           C  \\nATOM    196  C   THR A  28       1.672  14.132   7.434  1.00  4.62           C  \\nATOM    197  O   THR A  28       0.947  14.112   8.468  1.00  7.80           O  \\nATOM    198  CB  THR A  28       1.986  16.520   6.614  1.00  6.03           C  \\nATOM    199  OG1 THR A  28       1.664  16.221   5.230  1.00  7.19           O  \\nATOM    200  CG2 THR A  28       2.914  17.739   6.700  1.00  7.34           C  \\nATOM    201  N   TYR A  29       1.621  13.190   6.511  1.00  5.01           N  \\nATOM    202  CA  TYR A  29       0.715  12.045   6.657  1.00  6.60           C  \\nATOM    203  C   TYR A  29       1.125  11.125   7.815  1.00  4.92           C  \\nATOM    204  O   TYR A  29       0.286  10.632   8.545  1.00  7.13           O  \\nATOM    205  CB  TYR A  29       0.755  11.229   5.322  1.00  9.66           C  \\nATOM    206  CG  TYR A  29      -0.203  10.044   5.354  1.00 11.56           C  \\nATOM    207  CD1 TYR A  29      -1.547  10.337   5.645  1.00 12.85           C  \\nATOM    208  CD2 TYR A  29       0.193   8.750   5.100  1.00 14.44           C  \\nATOM    209  CE1 TYR A  29      -2.496   9.329   5.673  1.00 16.61           C  \\nATOM    210  CE2 TYR A  29      -0.801   7.705   5.156  1.00 17.11           C  \\nATOM    211  CZ  TYR A  29      -2.079   8.031   5.430  1.00 19.99           C  \\nATOM    212  OH  TYR A  29      -3.097   7.057   5.458  1.00 28.98           O  \\nATOM    213  N   THR A  30       2.470  10.984   7.995  1.00  5.31           N  \\nATOM    214  CA  THR A  30       2.986   9.994   8.950  1.00  5.70           C  \\nATOM    215  C   THR A  30       3.609  10.505  10.230  1.00  6.28           C  \\nATOM    216  O   THR A  30       3.766   9.715  11.186  1.00  8.77           O  \\nATOM    217  CB  THR A  30       4.076   9.103   8.225  1.00  6.55           C  \\nATOM    218  OG1 THR A  30       5.125  10.027   7.824  1.00  6.57           O  \\nATOM    219  CG2 THR A  30       3.493   8.324   7.035  1.00  7.29           C  \\nATOM    220  N   GLY A  31       3.984  11.764  10.241  1.00  4.99           N  \\nATOM    221  CA  GLY A  31       4.769  12.336  11.360  1.00  5.50           C  \\nATOM    222  C   GLY A  31       6.255  12.243  11.106  1.00  4.19           C  \\nATOM    223  O   GLY A  31       7.037  12.750  11.954  1.00  6.12           O  \\nATOM    224  N   CYS A  32       6.710  11.631   9.992  1.00  4.30           N  \\nATOM    225  CA  CYS A  32       8.140  11.694   9.635  1.00  4.89           C  \\nATOM    226  C   CYS A  32       8.500  13.141   9.206  1.00  5.50           C  \\nATOM    227  O   CYS A  32       7.581  13.949   8.944  1.00  5.82           O  \\nATOM    228  CB  CYS A  32       8.504  10.686   8.530  1.00  4.66           C  \\nATOM    229  SG  CYS A  32       8.048   8.987   8.881  1.00  5.33           S  \\nATOM    230  N   ILE A  33       9.793  13.410   9.173  1.00  6.02           N  \\nATOM    231  CA  ILE A  33      10.280  14.760   8.823  1.00  5.24           C  \\nATOM    232  C   ILE A  33      11.346  14.658   7.743  1.00  5.16           C  \\nATOM    233  O   ILE A  33      11.971  13.583   7.552  1.00  7.19           O  \\nATOM    234  CB  ILE A  33      10.790  15.535  10.085  1.00  5.49           C  \\nATOM    235  CG1 ILE A  33      12.059  14.803  10.671  1.00  6.85           C  \\nATOM    236  CG2 ILE A  33       9.684  15.686  11.138  1.00  6.45           C  \\nATOM    237  CD1 ILE A  33      12.733  15.676  11.781  1.00  8.94           C  \\nATOM    238  N   ILE A  34      11.490  15.773   7.038  1.00  5.52           N  \\nATOM    239  CA  ILE A  34      12.552  15.877   6.036  1.00  6.82           C  \\nATOM    240  C   ILE A  34      13.590  16.917   6.560  1.00  6.92           C  \\nATOM    241  O   ILE A  34      13.168  18.006   6.945  1.00  9.22           O  \\nATOM    242  CB  ILE A  34      11.987  16.360   4.681  1.00  8.11           C  \\nATOM    243  CG1 ILE A  34      10.914  15.338   4.163  1.00  9.59           C  \\nATOM    244  CG2 ILE A  34      13.131  16.517   3.629  1.00  9.73           C  \\nATOM    245  CD1 ILE A  34      10.151  16.024   2.938  1.00 13.41           C  \\nATOM    246  N   ILE A  35      14.856  16.493   6.536  1.00  7.06           N  \\nATOM    247  CA  ILE A  35      15.930  17.454   6.941  1.00  7.52           C  \\nATOM    248  C   ILE A  35      16.913  17.550   5.819  1.00  6.63           C  \\nATOM    249  O   ILE A  35      17.097  16.660   4.970  1.00  7.90           O  \\nATOM    250  CB  ILE A  35      16.622  16.995   8.285  1.00  8.07           C  \\nATOM    251  CG1 ILE A  35      17.360  15.651   8.067  1.00  9.41           C  \\nATOM    252  CG2 ILE A  35      15.592  16.974   9.434  1.00  9.46           C  \\nATOM    253  CD1 ILE A  35      18.298  15.206   9.219  1.00  9.85           C  \\nATOM    254  N   PRO A  36      17.664  18.669   5.806  1.00  8.07           N  \\nATOM    255  CA  PRO A  36      18.635  18.861   4.738  1.00  8.78           C  \\nATOM    256  C   PRO A  36      19.925  18.042   4.949  1.00  8.31           C  \\nATOM    257  O   PRO A  36      20.593  17.742   3.945  1.00  9.09           O  \\nATOM    258  CB  PRO A  36      18.945  20.364   4.783  1.00  9.67           C  \\nATOM    259  CG  PRO A  36      18.238  20.937   5.908  1.00 10.15           C  \\nATOM    260  CD  PRO A  36      17.371  19.900   6.596  1.00  9.53           C  \\nATOM    261  N   GLY A  37      20.172  17.730   6.217  1.00  8.48           N  \\nATOM    262  CA  GLY A  37      21.452  16.969   6.513  1.00  9.20           C  \\nATOM    263  C   GLY A  37      21.143  15.478   6.427  1.00 10.41           C  \\nATOM    264  O   GLY A  37      20.138  15.023   5.878  1.00 12.06           O  \\nATOM    265  N   ALA A  38      22.055  14.701   7.032  1.00  9.24           N  \\nATOM    266  CA  ALA A  38      22.019  13.242   7.020  1.00  9.24           C  \\nATOM    267  C   ALA A  38      21.944  12.628   8.396  1.00  9.60           C  \\nATOM    268  O   ALA A  38      21.869  11.387   8.435  1.00 13.65           O  \\nATOM    269  CB  ALA A  38      23.246  12.697   6.275  1.00 10.43           C  \\nATOM    270  N   THR A  39      21.894  13.435   9.436  1.00  8.70           N  \\nATOM    271  CA  THR A  39      21.936  12.911  10.809  1.00  9.46           C  \\nATOM    272  C   THR A  39      20.615  13.191  11.521  1.00  8.32           C  \\nATOM    273  O   THR A  39      20.357  14.317  11.948  1.00  9.89           O  \\nATOM    274  CB  THR A  39      23.131  13.601  11.593  1.00 10.72           C  \\nATOM    275  OG1 THR A  39      24.284  13.401  10.709  1.00 11.66           O  \\nATOM    276  CG2 THR A  39      23.340  12.935  12.962  1.00 11.81           C  \\nATOM    277  N   CYS A  40      19.827  12.110  11.642  1.00  7.64           N  \\nATOM    278  CA  CYS A  40      18.504  12.312  12.298  1.00  8.05           C  \\nATOM    279  C   CYS A  40      18.684  12.451  13.784  1.00  7.63           C  \\nATOM    280  O   CYS A  40      19.533  11.718  14.362  1.00  9.64           O  \\nATOM    281  CB  CYS A  40      17.582  11.117  11.996  1.00  7.80           C  \\nATOM    282  SG  CYS A  40      17.199  10.929  10.237  1.00  7.30           S  \\nATOM    283  N   PRO A  41      17.880  13.266  14.426  1.00  8.00           N  \\nATOM    284  CA  PRO A  41      17.924  13.421  15.877  1.00  8.96           C  \\nATOM    285  C   PRO A  41      17.392  12.206  16.594  1.00  9.06           C  \\nATOM    286  O   PRO A  41      16.652  11.368  16.033  1.00  8.82           O  \\nATOM    287  CB  PRO A  41      17.076  14.658  16.145  1.00 10.39           C  \\nATOM    288  CG  PRO A  41      16.098  14.689  14.997  1.00 10.99           C  \\nATOM    289  CD  PRO A  41      16.859  14.150  13.779  1.00 10.49           C  \\nATOM    290  N   GLY A  42      17.728  12.124  17.884  1.00  7.55           N  \\nATOM    291  CA  GLY A  42      17.334  10.956  18.691  1.00  8.00           C  \\nATOM    292  C   GLY A  42      15.875  10.688  18.871  1.00  7.22           C  \\nATOM    293  O   GLY A  42      15.434   9.550  19.166  1.00  8.41           O  \\nATOM    294  N   ASP A  43      15.036  11.747  18.715  1.00  5.54           N  \\nATOM    295  CA  ASP A  43      13.564  11.573  18.836  1.00  5.85           C  \\nATOM    296  C   ASP A  43      12.936  11.227  17.470  1.00  5.87           C  \\nATOM    297  O   ASP A  43      11.720  11.040  17.428  1.00  7.29           O  \\nATOM    298  CB  ASP A  43      12.933  12.737  19.580  1.00  6.72           C  \\nATOM    299  CG  ASP A  43      13.140  14.094  18.958  1.00  8.59           C  \\nATOM    300  OD1 ASP A  43      14.109  14.303  18.212  1.00  9.59           O  \\nATOM    301  OD2 ASP A  43      12.267  14.963  19.265  1.00 11.45           O  \\nATOM    302  N   TYR A  44      13.725  11.174  16.425  1.00  5.22           N  \\nATOM    303  CA  TYR A  44      13.257  10.745  15.081  1.00  5.56           C  \\nATOM    304  C   TYR A  44      14.275   9.687  14.612  1.00  4.61           C  \\nATOM    305  O   TYR A  44      14.930   9.862  13.568  1.00  6.04           O  \\nATOM    306  CB  TYR A  44      13.200  11.914  14.071  1.00  5.41           C  \\nATOM    307  CG  TYR A  44      12.000  12.819  14.399  1.00  5.34           C  \\nATOM    308  CD1 TYR A  44      12.119  13.853  15.332  1.00  6.59           C  \\nATOM    309  CD2 TYR A  44      10.775  12.617  13.762  1.00  5.94           C  \\nATOM    310  CE1 TYR A  44      11.045  14.675  15.610  1.00  5.97           C  \\nATOM    311  CE2 TYR A  44       9.676  13.433  14.048  1.00  5.17           C  \\nATOM    312  CZ  TYR A  44       9.802  14.456  14.996  1.00  5.96           C  \\nATOM    313  OH  TYR A  44       8.740  15.265  15.269  1.00  8.60           O  \\nATOM    314  N   ALA A  45      14.342   8.640  15.422  1.00  4.76           N  \\nATOM    315  CA  ALA A  45      15.445   7.667  15.246  1.00  5.89           C  \\nATOM    316  C   ALA A  45      15.171   6.533  14.280  1.00  6.67           C  \\nATOM    317  O   ALA A  45      16.093   5.705  14.039  1.00  7.56           O  \\nATOM    318  CB  ALA A  45      15.680   7.099  16.682  1.00  6.82           C  \\nATOM    319  N   ASN A  46      13.966   6.502  13.739  1.00  5.80           N  \\nATOM    320  CA  ASN A  46      13.512   5.395  12.878  1.00  6.15           C  \\nATOM    321  C   ASN A  46      13.311   5.853  11.455  1.00  6.61           C  \\nATOM    322  O   ASN A  46      13.733   6.929  11.026  1.00  7.18           O  \\nATOM    323  CB  ASN A  46      12.266   4.769  13.501  1.00  7.27           C  \\nATOM    324  CG  ASN A  46      12.538   4.304  14.922  1.00  7.98           C  \\nATOM    325  OD1 ASN A  46      11.982   4.849  15.886  1.00 11.00           O  \\nATOM    326  ND2 ASN A  46      13.407   3.298  15.015  1.00 10.32           N  \\nATOM    327  OXT ASN A  46      12.703   4.973  10.746  1.00  7.86           O  \\nTER     328      ASN A  46                                                      \\nCONECT   20  282                                                                \\nCONECT   26  229                                                                \\nCONECT  116  188                                                                \\nCONECT  188  116                                                                \\nCONECT  229   26                                                                \\nCONECT  282   20                                                                \\nMASTER      225    0    0    2    2    0    0    6  327    1    6    4          \\nEND                                                                             \\n\");\n\tviewer_1662656175070607.setStyle({\"stick\": {}});\n\tviewer_1662656175070607.zoomTo();\nviewer_1662656175070607.render();\n});\n</script>",
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-       "\tviewer_1662656175070607.addModelsAsFrames(\"HEADER    PLANT PROTEIN                           30-APR-81   1CRN              \\nTITLE     WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC RESOLUTION.        \\nTITLE    2 PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS OF CRAMBIN             \\nCOMPND    MOL_ID: 1;                                                            \\nCOMPND   2 MOLECULE: CRAMBIN;                                                   \\nCOMPND   3 CHAIN: A;                                                            \\nCOMPND   4 ENGINEERED: YES                                                      \\nSOURCE    MOL_ID: 1;                                                            \\nSOURCE   2 ORGANISM_SCIENTIFIC: CRAMBE HISPANICA SUBSP. ABYSSINICA;             \\nSOURCE   3 ORGANISM_TAXID: 3721;                                                \\nSOURCE   4 STRAIN: SUBSP. ABYSSINICA                                            \\nKEYWDS    PLANT SEED PROTEIN, PLANT PROTEIN                                     \\nEXPDTA    X-RAY DIFFRACTION                                                     \\nAUTHOR    W.A.HENDRICKSON,M.M.TEETER                                            \\nREVDAT   8   29-NOV-17 1CRN    1       HELIX                                    \\nREVDAT   7   11-JUL-12 1CRN    1       SCALE1 VERSN  HEADER                     \\nREVDAT   6   24-FEB-09 1CRN    1       VERSN                                    \\nREVDAT   5   16-APR-87 1CRN    1       HEADER                                   \\nREVDAT   4   04-MAR-85 1CRN    1       REMARK                                   \\nREVDAT   3   30-SEP-83 1CRN    1       REVDAT                                   \\nREVDAT   2   03-DEC-81 1CRN    1       SHEET                                    \\nREVDAT   1   28-JUL-81 1CRN    0                                                \\nJRNL        AUTH   M.M.TEETER                                                   \\nJRNL        TITL   WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC           \\nJRNL        TITL 2 RESOLUTION: PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS OF \\nJRNL        TITL 3 CRAMBIN.                                                     \\nJRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  81  6014 1984              \\nJRNL        REFN                   ISSN 0027-8424                               \\nJRNL        PMID   16593516                                                     \\nJRNL        DOI    10.1073/PNAS.81.19.6014                                      \\nREMARK   1                                                                      \\nREMARK   1 REFERENCE 1                                                          \\nREMARK   1  AUTH   W.A.HENDRICKSON,M.M.TEETER                                   \\nREMARK   1  TITL   STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN DETERMINED      \\nREMARK   1  TITL 2 DIRECTLY FROM THE ANOMALOUS SCATTERING OF SULPHUR            \\nREMARK   1  REF    NATURE                        V. 290   107 1981              \\nREMARK   1  REFN                   ISSN 0028-0836                               \\nREMARK   1 REFERENCE 2                                                          \\nREMARK   1  AUTH   M.M.TEETER,W.A.HENDRICKSON                                   \\nREMARK   1  TITL   HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN CRAMBIN    \\nREMARK   1  REF    J.MOL.BIOL.                   V. 127   219 1979              \\nREMARK   1  REFN                   ISSN 0022-2836                               \\nREMARK   2                                                                      \\nREMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       \\nREMARK   3                                                                      \\nREMARK   3 REFINEMENT.                                                          \\nREMARK   3   PROGRAM     : PROLSQ                                               \\nREMARK   3   AUTHORS     : KONNERT,HENDRICKSON                                  \\nREMARK   3                                                                      \\nREMARK   3  DATA USED IN REFINEMENT.                                            \\nREMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50                           \\nREMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : NULL                           \\nREMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           \\nREMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           \\nREMARK   3   NUMBER OF REFLECTIONS             : NULL                           \\nREMARK   3                                                                      \\nREMARK   3  FIT TO DATA USED IN REFINEMENT.                                     \\nREMARK   3   CROSS-VALIDATION METHOD          : NULL                            \\nREMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            \\nREMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            \\nREMARK   3   R VALUE            (WORKING SET) : NULL                            \\nREMARK   3   FREE R VALUE                     : NULL                            \\nREMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            \\nREMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            \\nREMARK   3                                                                      \\nREMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               \\nREMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   \\nREMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : NULL                   \\nREMARK   3   FREE R VALUE                  (NO CUTOFF) : NULL                   \\nREMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   \\nREMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : NULL                   \\nREMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : NULL                   \\nREMARK   3                                                                      \\nREMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    \\nREMARK   3   PROTEIN ATOMS            : 327                                     \\nREMARK   3   NUCLEIC ACID ATOMS       : 0                                       \\nREMARK   3   HETEROGEN ATOMS          : 0                                       \\nREMARK   3   SOLVENT ATOMS            : 0                                       \\nREMARK   3                                                                      \\nREMARK   3  B VALUES.                                                           \\nREMARK   3   FROM WILSON PLOT           (A**2) : NULL                           \\nREMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           \\nREMARK   3   OVERALL ANISOTROPIC B VALUE.                                       \\nREMARK   3    B11 (A**2) : NULL                                                 \\nREMARK   3    B22 (A**2) : NULL                                                 \\nREMARK   3    B33 (A**2) : NULL                                                 \\nREMARK   3    B12 (A**2) : NULL                                                 \\nREMARK   3    B13 (A**2) : NULL                                                 \\nREMARK   3    B23 (A**2) : NULL                                                 \\nREMARK   3                                                                      \\nREMARK   3  ESTIMATED COORDINATE ERROR.                                         \\nREMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            \\nREMARK   3   ESD FROM SIGMAA              (A) : NULL                            \\nREMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            \\nREMARK   3                                                                      \\nREMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   \\nREMARK   3   DISTANCE RESTRAINTS.                    RMS    SIGMA               \\nREMARK   3    BOND LENGTH                     (A) : NULL  ; NULL                \\nREMARK   3    ANGLE DISTANCE                  (A) : NULL  ; NULL                \\nREMARK   3    INTRAPLANAR 1-4 DISTANCE        (A) : NULL  ; NULL                \\nREMARK   3    H-BOND OR METAL COORDINATION    (A) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3   PLANE RESTRAINT                  (A) : NULL  ; NULL                \\nREMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3   NON-BONDED CONTACT RESTRAINTS.                                     \\nREMARK   3    SINGLE TORSION                  (A) : NULL  ; NULL                \\nREMARK   3    MULTIPLE TORSION                (A) : NULL  ; NULL                \\nREMARK   3    H-BOND (X...Y)                  (A) : NULL  ; NULL                \\nREMARK   3    H-BOND (X-H...Y)                (A) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3   CONFORMATIONAL TORSION ANGLE RESTRAINTS.                           \\nREMARK   3    SPECIFIED                 (DEGREES) : NULL  ; NULL                \\nREMARK   3    PLANAR                    (DEGREES) : NULL  ; NULL                \\nREMARK   3    STAGGERED                 (DEGREES) : NULL  ; NULL                \\nREMARK   3    TRANSVERSE                (DEGREES) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                \\nREMARK   3   MAIN-CHAIN BOND               (A**2) : NULL  ; NULL                \\nREMARK   3   MAIN-CHAIN ANGLE              (A**2) : NULL  ; NULL                \\nREMARK   3   SIDE-CHAIN BOND               (A**2) : NULL  ; NULL                \\nREMARK   3   SIDE-CHAIN ANGLE              (A**2) : NULL  ; NULL                \\nREMARK   3                                                                      \\nREMARK   3  OTHER REFINEMENT REMARKS: NULL                                      \\nREMARK   4                                                                      \\nREMARK   4 1CRN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         \\nREMARK 100                                                                      \\nREMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                \\nREMARK 100 THE DEPOSITION ID IS D_1000172485.                                   \\nREMARK 200                                                                      \\nREMARK 200 EXPERIMENTAL DETAILS                                                 \\nREMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  \\nREMARK 200  DATE OF DATA COLLECTION        : NULL                               \\nREMARK 200  TEMPERATURE           (KELVIN) : NULL                               \\nREMARK 200  PH                             : NULL                               \\nREMARK 200  NUMBER OF CRYSTALS USED        : NULL                               \\nREMARK 200                                                                      \\nREMARK 200  SYNCHROTRON              (Y/N) : NULL                               \\nREMARK 200  RADIATION SOURCE               : NULL                               \\nREMARK 200  BEAMLINE                       : NULL                               \\nREMARK 200  X-RAY GENERATOR MODEL          : NULL                               \\nREMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               \\nREMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               \\nREMARK 200  MONOCHROMATOR                  : NULL                               \\nREMARK 200  OPTICS                         : NULL                               \\nREMARK 200                                                                      \\nREMARK 200  DETECTOR TYPE                  : NULL                               \\nREMARK 200  DETECTOR MANUFACTURER          : NULL                               \\nREMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               \\nREMARK 200  DATA SCALING SOFTWARE          : NULL                               \\nREMARK 200                                                                      \\nREMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL                               \\nREMARK 200  RESOLUTION RANGE HIGH      (A) : NULL                               \\nREMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               \\nREMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               \\nREMARK 200                                                                      \\nREMARK 200 OVERALL.                                                             \\nREMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               \\nREMARK 200  DATA REDUNDANCY                : NULL                               \\nREMARK 200  R MERGE                    (I) : NULL                               \\nREMARK 200  R SYM                      (I) : NULL                               \\nREMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               \\nREMARK 200                                                                      \\nREMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     \\nREMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     \\nREMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     \\nREMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               \\nREMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               \\nREMARK 200  R MERGE FOR SHELL          (I) : NULL                               \\nREMARK 200  R SYM FOR SHELL            (I) : NULL                               \\nREMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               \\nREMARK 200                                                                      \\nREMARK 200 DIFFRACTION PROTOCOL: NULL                                           \\nREMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         \\nREMARK 200 SOFTWARE USED: NULL                                                  \\nREMARK 200 STARTING MODEL: NULL                                                 \\nREMARK 200                                                                      \\nREMARK 200 REMARK: NULL                                                         \\nREMARK 280                                                                      \\nREMARK 280 CRYSTAL                                                              \\nREMARK 280 SOLVENT CONTENT, VS   (%): 32.16                                     \\nREMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.81                     \\nREMARK 280                                                                      \\nREMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     \\nREMARK 290                                                                      \\nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            \\nREMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         \\nREMARK 290                                                                      \\nREMARK 290      SYMOP   SYMMETRY                                                \\nREMARK 290     NNNMMM   OPERATOR                                                \\nREMARK 290       1555   X,Y,Z                                                   \\nREMARK 290       2555   -X,Y+1/2,-Z                                             \\nREMARK 290                                                                      \\nREMARK 290     WHERE NNN -> OPERATOR NUMBER                                     \\nREMARK 290           MMM -> TRANSLATION VECTOR                                  \\nREMARK 290                                                                      \\nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            \\nREMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             \\nREMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                \\nREMARK 290 RELATED MOLECULES.                                                   \\nREMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            \\nREMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            \\nREMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            \\nREMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            \\nREMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        9.32500            \\nREMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            \\nREMARK 290                                                                      \\nREMARK 290 REMARK: NULL                                                         \\nREMARK 300                                                                      \\nREMARK 300 BIOMOLECULE: 1                                                       \\nREMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                \\nREMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  \\nREMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               \\nREMARK 300 BURIED SURFACE AREA.                                                 \\nREMARK 350                                                                      \\nREMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           \\nREMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                \\nREMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          \\nREMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          \\nREMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               \\nREMARK 350                                                                      \\nREMARK 350 BIOMOLECULE: 1                                                       \\nREMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         \\nREMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     \\nREMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            \\nREMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            \\nREMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            \\nREMARK 400                                                                      \\nREMARK 400 COMPOUND                                                             \\nREMARK 400 THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED             \\nREMARK 400 IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS            \\nREMARK 400 THAT MAY AFFECT THE DETERMINATION OF END POINTS.  PLEASE             \\nREMARK 400 CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL                 \\nREMARK 400 DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES             \\nREMARK 400 WHEN MAKING USE OF THE SPECIFICATIONS.                               \\nREMARK 500                                                                      \\nREMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         \\nREMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       \\nREMARK 500                                                                      \\nREMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              \\nREMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               \\nREMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               \\nREMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 \\nREMARK 500                                                                      \\nREMARK 500 STANDARD TABLE:                                                      \\nREMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              \\nREMARK 500                                                                      \\nREMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        \\nREMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     \\nREMARK 500                                                                      \\nREMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     \\nREMARK 500    ARG A  10   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.6 DEGREES          \\nREMARK 500    TYR A  29   CB  -  CG  -  CD1 ANGL. DEV. =  -4.7 DEGREES          \\nREMARK 500                                                                      \\nREMARK 500 REMARK: NULL                                                         \\nDBREF  1CRN A    1    46  UNP    P01542   CRAM_CRAAB       1     46             \\nSEQRES   1 A   46  THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE          \\nSEQRES   2 A   46  ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA ILE CYS          \\nSEQRES   3 A   46  ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR          \\nSEQRES   4 A   46  CYS PRO GLY ASP TYR ALA ASN                                  \\nHELIX    1  H1 ILE A    7  PRO A   19  13/10 CONFORMATION RES 17,19       13    \\nHELIX    2  H2 GLU A   23  THR A   30  1DISTORTED 3/10 AT RES 30           8    \\nSHEET    1  S1 2 THR A   1  CYS A   4  0                                        \\nSHEET    2  S1 2 CYS A  32  ILE A  35 -1                                        \\nSSBOND   1 CYS A    3    CYS A   40                          1555   1555  2.00  \\nSSBOND   2 CYS A    4    CYS A   32                          1555   1555  2.04  \\nSSBOND   3 CYS A   16    CYS A   26                          1555   1555  2.05  \\nCRYST1   40.960   18.650   22.520  90.00  90.77  90.00 P 1 21 1      2          \\nORIGX1      1.000000  0.000000  0.000000        0.00000                         \\nORIGX2      0.000000  1.000000  0.000000        0.00000                         \\nORIGX3      0.000000  0.000000  1.000000        0.00000                         \\nSCALE1      0.024414  0.000000  0.000328        0.00000                         \\nSCALE2      0.000000  0.053619  0.000000        0.00000                         \\nSCALE3      0.000000  0.000000  0.044409        0.00000                         \\nATOM      1  N   THR A   1      17.047  14.099   3.625  1.00 13.79           N  \\nATOM      2  CA  THR A   1      16.967  12.784   4.338  1.00 10.80           C  \\nATOM      3  C   THR A   1      15.685  12.755   5.133  1.00  9.19           C  \\nATOM      4  O   THR A   1      15.268  13.825   5.594  1.00  9.85           O  \\nATOM      5  CB  THR A   1      18.170  12.703   5.337  1.00 13.02           C  \\nATOM      6  OG1 THR A   1      19.334  12.829   4.463  1.00 15.06           O  \\nATOM      7  CG2 THR A   1      18.150  11.546   6.304  1.00 14.23           C  \\nATOM      8  N   THR A   2      15.115  11.555   5.265  1.00  7.81           N  \\nATOM      9  CA  THR A   2      13.856  11.469   6.066  1.00  8.31           C  \\nATOM     10  C   THR A   2      14.164  10.785   7.379  1.00  5.80           C  \\nATOM     11  O   THR A   2      14.993   9.862   7.443  1.00  6.94           O  \\nATOM     12  CB  THR A   2      12.732  10.711   5.261  1.00 10.32           C  \\nATOM     13  OG1 THR A   2      13.308   9.439   4.926  1.00 12.81           O  \\nATOM     14  CG2 THR A   2      12.484  11.442   3.895  1.00 11.90           C  \\nATOM     15  N   CYS A   3      13.488  11.241   8.417  1.00  5.24           N  \\nATOM     16  CA  CYS A   3      13.660  10.707   9.787  1.00  5.39           C  \\nATOM     17  C   CYS A   3      12.269  10.431  10.323  1.00  4.45           C  \\nATOM     18  O   CYS A   3      11.393  11.308  10.185  1.00  6.54           O  \\nATOM     19  CB  CYS A   3      14.368  11.748  10.691  1.00  5.99           C  \\nATOM     20  SG  CYS A   3      15.885  12.426  10.016  1.00  7.01           S  \\nATOM     21  N   CYS A   4      12.019   9.272  10.928  1.00  3.90           N  \\nATOM     22  CA  CYS A   4      10.646   8.991  11.408  1.00  4.24           C  \\nATOM     23  C   CYS A   4      10.654   8.793  12.919  1.00  3.72           C  \\nATOM     24  O   CYS A   4      11.659   8.296  13.491  1.00  5.30           O  \\nATOM     25  CB  CYS A   4      10.057   7.752  10.682  1.00  4.41           C  \\nATOM     26  SG  CYS A   4       9.837   8.018   8.904  1.00  4.72           S  \\nATOM     27  N   PRO A   5       9.561   9.108  13.563  1.00  3.96           N  \\nATOM     28  CA  PRO A   5       9.448   9.034  15.012  1.00  4.25           C  \\nATOM     29  C   PRO A   5       9.288   7.670  15.606  1.00  4.96           C  \\nATOM     30  O   PRO A   5       9.490   7.519  16.819  1.00  7.44           O  \\nATOM     31  CB  PRO A   5       8.230   9.957  15.345  1.00  5.11           C  \\nATOM     32  CG  PRO A   5       7.338   9.786  14.114  1.00  5.24           C  \\nATOM     33  CD  PRO A   5       8.366   9.804  12.958  1.00  5.20           C  \\nATOM     34  N   SER A   6       8.875   6.686  14.796  1.00  4.83           N  \\nATOM     35  CA  SER A   6       8.673   5.314  15.279  1.00  4.45           C  \\nATOM     36  C   SER A   6       8.753   4.376  14.083  1.00  4.99           C  \\nATOM     37  O   SER A   6       8.726   4.858  12.923  1.00  4.61           O  \\nATOM     38  CB  SER A   6       7.340   5.121  15.996  1.00  5.05           C  \\nATOM     39  OG  SER A   6       6.274   5.220  15.031  1.00  6.39           O  \\nATOM     40  N   ILE A   7       8.881   3.075  14.358  1.00  4.94           N  \\nATOM     41  CA  ILE A   7       8.912   2.083  13.258  1.00  6.33           C  \\nATOM     42  C   ILE A   7       7.581   2.090  12.506  1.00  5.32           C  \\nATOM     43  O   ILE A   7       7.670   2.031  11.245  1.00  6.85           O  \\nATOM     44  CB  ILE A   7       9.207   0.677  13.924  1.00  8.43           C  \\nATOM     45  CG1 ILE A   7      10.714   0.702  14.312  1.00  9.78           C  \\nATOM     46  CG2 ILE A   7       8.811  -0.477  12.969  1.00 11.70           C  \\nATOM     47  CD1 ILE A   7      11.185  -0.516  15.142  1.00  9.92           C  \\nATOM     48  N   VAL A   8       6.458   2.162  13.159  1.00  5.02           N  \\nATOM     49  CA  VAL A   8       5.145   2.209  12.453  1.00  6.93           C  \\nATOM     50  C   VAL A   8       5.115   3.379  11.461  1.00  5.39           C  \\nATOM     51  O   VAL A   8       4.664   3.268  10.343  1.00  6.30           O  \\nATOM     52  CB  VAL A   8       3.995   2.354  13.478  1.00  9.64           C  \\nATOM     53  CG1 VAL A   8       2.716   2.891  12.869  1.00 13.85           C  \\nATOM     54  CG2 VAL A   8       3.758   1.032  14.208  1.00 11.97           C  \\nATOM     55  N   ALA A   9       5.606   4.546  11.941  1.00  3.73           N  \\nATOM     56  CA  ALA A   9       5.598   5.767  11.082  1.00  3.56           C  \\nATOM     57  C   ALA A   9       6.441   5.527   9.850  1.00  4.13           C  \\nATOM     58  O   ALA A   9       6.052   5.933   8.744  1.00  4.36           O  \\nATOM     59  CB  ALA A   9       6.022   6.977  11.891  1.00  4.80           C  \\nATOM     60  N   ARG A  10       7.647   4.909  10.005  1.00  3.73           N  \\nATOM     61  CA  ARG A  10       8.496   4.609   8.837  1.00  3.38           C  \\nATOM     62  C   ARG A  10       7.798   3.609   7.876  1.00  3.47           C  \\nATOM     63  O   ARG A  10       7.878   3.778   6.651  1.00  4.67           O  \\nATOM     64  CB  ARG A  10       9.847   4.020   9.305  1.00  3.95           C  \\nATOM     65  CG  ARG A  10      10.752   3.607   8.149  1.00  4.55           C  \\nATOM     66  CD  ARG A  10      11.226   4.699   7.244  1.00  5.89           C  \\nATOM     67  NE  ARG A  10      12.143   5.571   8.035  1.00  6.20           N  \\nATOM     68  CZ  ARG A  10      12.758   6.609   7.443  1.00  7.52           C  \\nATOM     69  NH1 ARG A  10      12.539   6.932   6.158  1.00 10.68           N  \\nATOM     70  NH2 ARG A  10      13.601   7.322   8.202  1.00  9.48           N  \\nATOM     71  N   SER A  11       7.186   2.582   8.445  1.00  5.19           N  \\nATOM     72  CA  SER A  11       6.500   1.584   7.565  1.00  4.60           C  \\nATOM     73  C   SER A  11       5.382   2.313   6.773  1.00  4.84           C  \\nATOM     74  O   SER A  11       5.213   2.016   5.557  1.00  5.84           O  \\nATOM     75  CB  SER A  11       5.908   0.462   8.400  1.00  5.91           C  \\nATOM     76  OG  SER A  11       6.990  -0.272   9.012  1.00  8.38           O  \\nATOM     77  N   ASN A  12       4.648   3.182   7.446  1.00  3.54           N  \\nATOM     78  CA  ASN A  12       3.545   3.935   6.751  1.00  4.57           C  \\nATOM     79  C   ASN A  12       4.107   4.851   5.691  1.00  4.14           C  \\nATOM     80  O   ASN A  12       3.536   5.001   4.617  1.00  5.52           O  \\nATOM     81  CB  ASN A  12       2.663   4.677   7.748  1.00  6.42           C  \\nATOM     82  CG  ASN A  12       1.802   3.735   8.610  1.00  8.25           C  \\nATOM     83  OD1 ASN A  12       1.567   2.613   8.165  1.00 12.72           O  \\nATOM     84  ND2 ASN A  12       1.394   4.252   9.767  1.00  9.92           N  \\nATOM     85  N   PHE A  13       5.259   5.498   6.005  1.00  3.43           N  \\nATOM     86  CA  PHE A  13       5.929   6.358   5.055  1.00  3.49           C  \\nATOM     87  C   PHE A  13       6.304   5.578   3.799  1.00  3.40           C  \\nATOM     88  O   PHE A  13       6.136   6.072   2.653  1.00  4.07           O  \\nATOM     89  CB  PHE A  13       7.183   6.994   5.754  1.00  5.48           C  \\nATOM     90  CG  PHE A  13       7.884   8.006   4.883  1.00  5.57           C  \\nATOM     91  CD1 PHE A  13       8.906   7.586   4.027  1.00  6.99           C  \\nATOM     92  CD2 PHE A  13       7.532   9.373   4.983  1.00  6.52           C  \\nATOM     93  CE1 PHE A  13       9.560   8.539   3.194  1.00  8.20           C  \\nATOM     94  CE2 PHE A  13       8.176  10.281   4.145  1.00  6.34           C  \\nATOM     95  CZ  PHE A  13       9.141   9.845   3.292  1.00  6.84           C  \\nATOM     96  N   ASN A  14       6.900   4.390   3.989  1.00  3.64           N  \\nATOM     97  CA  ASN A  14       7.331   3.607   2.791  1.00  4.31           C  \\nATOM     98  C   ASN A  14       6.116   3.210   1.915  1.00  3.98           C  \\nATOM     99  O   ASN A  14       6.240   3.144   0.684  1.00  6.22           O  \\nATOM    100  CB  ASN A  14       8.145   2.404   3.240  1.00  5.81           C  \\nATOM    101  CG  ASN A  14       9.555   2.856   3.730  1.00  6.82           C  \\nATOM    102  OD1 ASN A  14      10.013   3.895   3.323  1.00  9.43           O  \\nATOM    103  ND2 ASN A  14      10.120   1.956   4.539  1.00  8.21           N  \\nATOM    104  N   VAL A  15       4.993   2.927   2.571  1.00  3.76           N  \\nATOM    105  CA  VAL A  15       3.782   2.599   1.742  1.00  3.98           C  \\nATOM    106  C   VAL A  15       3.296   3.871   1.004  1.00  3.80           C  \\nATOM    107  O   VAL A  15       2.947   3.817  -0.189  1.00  4.85           O  \\nATOM    108  CB  VAL A  15       2.698   1.953   2.608  1.00  4.71           C  \\nATOM    109  CG1 VAL A  15       1.384   1.826   1.806  1.00  6.67           C  \\nATOM    110  CG2 VAL A  15       3.174   0.533   3.005  1.00  6.26           C  \\nATOM    111  N   CYS A  16       3.321   4.987   1.720  1.00  3.79           N  \\nATOM    112  CA  CYS A  16       2.890   6.285   1.126  1.00  3.54           C  \\nATOM    113  C   CYS A  16       3.687   6.597  -0.111  1.00  3.48           C  \\nATOM    114  O   CYS A  16       3.200   7.147  -1.103  1.00  4.63           O  \\nATOM    115  CB  CYS A  16       3.039   7.369   2.240  1.00  4.58           C  \\nATOM    116  SG  CYS A  16       2.559   9.014   1.649  1.00  5.66           S  \\nATOM    117  N   ARG A  17       4.997   6.227  -0.100  1.00  3.99           N  \\nATOM    118  CA  ARG A  17       5.895   6.489  -1.213  1.00  3.83           C  \\nATOM    119  C   ARG A  17       5.738   5.560  -2.409  1.00  3.79           C  \\nATOM    120  O   ARG A  17       6.228   5.901  -3.507  1.00  5.39           O  \\nATOM    121  CB  ARG A  17       7.370   6.507  -0.731  1.00  4.11           C  \\nATOM    122  CG  ARG A  17       7.717   7.687   0.206  1.00  4.69           C  \\nATOM    123  CD  ARG A  17       7.949   8.947  -0.615  1.00  5.10           C  \\nATOM    124  NE  ARG A  17       9.212   8.856  -1.337  1.00  4.71           N  \\nATOM    125  CZ  ARG A  17       9.537   9.533  -2.431  1.00  5.28           C  \\nATOM    126  NH1 ARG A  17       8.659  10.350  -3.032  1.00  6.67           N  \\nATOM    127  NH2 ARG A  17      10.793   9.491  -2.899  1.00  6.41           N  \\nATOM    128  N   LEU A  18       5.051   4.411  -2.204  1.00  4.70           N  \\nATOM    129  CA  LEU A  18       4.933   3.431  -3.326  1.00  5.46           C  \\nATOM    130  C   LEU A  18       4.397   4.014  -4.620  1.00  5.13           C  \\nATOM    131  O   LEU A  18       4.988   3.755  -5.687  1.00  5.55           O  \\nATOM    132  CB  LEU A  18       4.196   2.184  -2.863  1.00  6.47           C  \\nATOM    133  CG  LEU A  18       4.960   1.178  -1.991  1.00  7.43           C  \\nATOM    134  CD1 LEU A  18       3.907   0.097  -1.634  1.00  8.70           C  \\nATOM    135  CD2 LEU A  18       6.129   0.606  -2.768  1.00  9.39           C  \\nATOM    136  N   PRO A  19       3.329   4.795  -4.543  1.00  4.28           N  \\nATOM    137  CA  PRO A  19       2.792   5.376  -5.797  1.00  5.38           C  \\nATOM    138  C   PRO A  19       3.573   6.540  -6.322  1.00  6.30           C  \\nATOM    139  O   PRO A  19       3.260   7.045  -7.422  1.00  9.62           O  \\nATOM    140  CB  PRO A  19       1.358   5.766  -5.472  1.00  5.87           C  \\nATOM    141  CG  PRO A  19       1.223   5.694  -3.993  1.00  6.47           C  \\nATOM    142  CD  PRO A  19       2.421   4.941  -3.408  1.00  6.45           C  \\nATOM    143  N   GLY A  20       4.565   7.047  -5.559  1.00  4.94           N  \\nATOM    144  CA  GLY A  20       5.366   8.191  -6.018  1.00  5.39           C  \\nATOM    145  C   GLY A  20       5.007   9.481  -5.280  1.00  5.03           C  \\nATOM    146  O   GLY A  20       5.535  10.510  -5.730  1.00  7.34           O  \\nATOM    147  N   THR A  21       4.181   9.438  -4.262  1.00  4.10           N  \\nATOM    148  CA  THR A  21       3.767  10.609  -3.513  1.00  3.94           C  \\nATOM    149  C   THR A  21       5.017  11.397  -3.042  1.00  3.96           C  \\nATOM    150  O   THR A  21       5.947  10.757  -2.523  1.00  5.82           O  \\nATOM    151  CB  THR A  21       2.992  10.188  -2.225  1.00  4.13           C  \\nATOM    152  OG1 THR A  21       2.051   9.144  -2.623  1.00  5.45           O  \\nATOM    153  CG2 THR A  21       2.260  11.349  -1.551  1.00  5.41           C  \\nATOM    154  N   PRO A  22       4.971  12.703  -3.176  1.00  5.04           N  \\nATOM    155  CA  PRO A  22       6.143  13.513  -2.696  1.00  4.69           C  \\nATOM    156  C   PRO A  22       6.400  13.233  -1.225  1.00  4.19           C  \\nATOM    157  O   PRO A  22       5.485  13.061  -0.382  1.00  4.47           O  \\nATOM    158  CB  PRO A  22       5.703  14.969  -2.920  1.00  7.12           C  \\nATOM    159  CG  PRO A  22       4.676  14.893  -3.996  1.00  7.03           C  \\nATOM    160  CD  PRO A  22       3.964  13.567  -3.811  1.00  4.90           C  \\nATOM    161  N   GLU A  23       7.728  13.297  -0.921  1.00  5.16           N  \\nATOM    162  CA  GLU A  23       8.114  13.103   0.500  1.00  5.31           C  \\nATOM    163  C   GLU A  23       7.427  14.073   1.410  1.00  4.11           C  \\nATOM    164  O   GLU A  23       7.036  13.682   2.540  1.00  5.11           O  \\nATOM    165  CB  GLU A  23       9.648  13.285   0.660  1.00  6.16           C  \\nATOM    166  CG  GLU A  23      10.440  12.093   0.063  1.00  7.48           C  \\nATOM    167  CD  GLU A  23      11.941  12.170   0.391  1.00  9.40           C  \\nATOM    168  OE1 GLU A  23      12.416  13.225   0.681  1.00 10.40           O  \\nATOM    169  OE2 GLU A  23      12.539  11.070   0.292  1.00 13.32           O  \\nATOM    170  N   ALA A  24       7.212  15.334   0.966  1.00  4.56           N  \\nATOM    171  CA  ALA A  24       6.614  16.317   1.913  1.00  4.49           C  \\nATOM    172  C   ALA A  24       5.212  15.936   2.350  1.00  4.10           C  \\nATOM    173  O   ALA A  24       4.782  16.166   3.495  1.00  5.64           O  \\nATOM    174  CB  ALA A  24       6.605  17.695   1.246  1.00  5.80           C  \\nATOM    175  N   ILE A  25       4.445  15.318   1.405  1.00  4.37           N  \\nATOM    176  CA  ILE A  25       3.074  14.894   1.756  1.00  5.44           C  \\nATOM    177  C   ILE A  25       3.085  13.643   2.645  1.00  4.32           C  \\nATOM    178  O   ILE A  25       2.315  13.523   3.578  1.00  4.72           O  \\nATOM    179  CB  ILE A  25       2.204  14.637   0.462  1.00  6.42           C  \\nATOM    180  CG1 ILE A  25       1.815  16.048  -0.129  1.00  7.50           C  \\nATOM    181  CG2 ILE A  25       0.903  13.864   0.811  1.00  7.65           C  \\nATOM    182  CD1 ILE A  25       0.756  16.761   0.757  1.00  7.80           C  \\nATOM    183  N   CYS A  26       4.032  12.764   2.313  1.00  3.92           N  \\nATOM    184  CA  CYS A  26       4.180  11.549   3.187  1.00  4.37           C  \\nATOM    185  C   CYS A  26       4.632  11.944   4.596  1.00  3.95           C  \\nATOM    186  O   CYS A  26       4.227  11.252   5.547  1.00  4.74           O  \\nATOM    187  CB  CYS A  26       5.038  10.518   2.539  1.00  4.63           C  \\nATOM    188  SG  CYS A  26       4.349   9.794   1.022  1.00  5.61           S  \\nATOM    189  N   ALA A  27       5.408  13.012   4.694  1.00  3.89           N  \\nATOM    190  CA  ALA A  27       5.879  13.502   6.026  1.00  4.43           C  \\nATOM    191  C   ALA A  27       4.696  13.908   6.882  1.00  4.26           C  \\nATOM    192  O   ALA A  27       4.528  13.422   8.025  1.00  5.44           O  \\nATOM    193  CB  ALA A  27       6.880  14.615   5.830  1.00  5.36           C  \\nATOM    194  N   THR A  28       3.827  14.802   6.358  1.00  4.53           N  \\nATOM    195  CA  THR A  28       2.691  15.221   7.194  1.00  5.08           C  \\nATOM    196  C   THR A  28       1.672  14.132   7.434  1.00  4.62           C  \\nATOM    197  O   THR A  28       0.947  14.112   8.468  1.00  7.80           O  \\nATOM    198  CB  THR A  28       1.986  16.520   6.614  1.00  6.03           C  \\nATOM    199  OG1 THR A  28       1.664  16.221   5.230  1.00  7.19           O  \\nATOM    200  CG2 THR A  28       2.914  17.739   6.700  1.00  7.34           C  \\nATOM    201  N   TYR A  29       1.621  13.190   6.511  1.00  5.01           N  \\nATOM    202  CA  TYR A  29       0.715  12.045   6.657  1.00  6.60           C  \\nATOM    203  C   TYR A  29       1.125  11.125   7.815  1.00  4.92           C  \\nATOM    204  O   TYR A  29       0.286  10.632   8.545  1.00  7.13           O  \\nATOM    205  CB  TYR A  29       0.755  11.229   5.322  1.00  9.66           C  \\nATOM    206  CG  TYR A  29      -0.203  10.044   5.354  1.00 11.56           C  \\nATOM    207  CD1 TYR A  29      -1.547  10.337   5.645  1.00 12.85           C  \\nATOM    208  CD2 TYR A  29       0.193   8.750   5.100  1.00 14.44           C  \\nATOM    209  CE1 TYR A  29      -2.496   9.329   5.673  1.00 16.61           C  \\nATOM    210  CE2 TYR A  29      -0.801   7.705   5.156  1.00 17.11           C  \\nATOM    211  CZ  TYR A  29      -2.079   8.031   5.430  1.00 19.99           C  \\nATOM    212  OH  TYR A  29      -3.097   7.057   5.458  1.00 28.98           O  \\nATOM    213  N   THR A  30       2.470  10.984   7.995  1.00  5.31           N  \\nATOM    214  CA  THR A  30       2.986   9.994   8.950  1.00  5.70           C  \\nATOM    215  C   THR A  30       3.609  10.505  10.230  1.00  6.28           C  \\nATOM    216  O   THR A  30       3.766   9.715  11.186  1.00  8.77           O  \\nATOM    217  CB  THR A  30       4.076   9.103   8.225  1.00  6.55           C  \\nATOM    218  OG1 THR A  30       5.125  10.027   7.824  1.00  6.57           O  \\nATOM    219  CG2 THR A  30       3.493   8.324   7.035  1.00  7.29           C  \\nATOM    220  N   GLY A  31       3.984  11.764  10.241  1.00  4.99           N  \\nATOM    221  CA  GLY A  31       4.769  12.336  11.360  1.00  5.50           C  \\nATOM    222  C   GLY A  31       6.255  12.243  11.106  1.00  4.19           C  \\nATOM    223  O   GLY A  31       7.037  12.750  11.954  1.00  6.12           O  \\nATOM    224  N   CYS A  32       6.710  11.631   9.992  1.00  4.30           N  \\nATOM    225  CA  CYS A  32       8.140  11.694   9.635  1.00  4.89           C  \\nATOM    226  C   CYS A  32       8.500  13.141   9.206  1.00  5.50           C  \\nATOM    227  O   CYS A  32       7.581  13.949   8.944  1.00  5.82           O  \\nATOM    228  CB  CYS A  32       8.504  10.686   8.530  1.00  4.66           C  \\nATOM    229  SG  CYS A  32       8.048   8.987   8.881  1.00  5.33           S  \\nATOM    230  N   ILE A  33       9.793  13.410   9.173  1.00  6.02           N  \\nATOM    231  CA  ILE A  33      10.280  14.760   8.823  1.00  5.24           C  \\nATOM    232  C   ILE A  33      11.346  14.658   7.743  1.00  5.16           C  \\nATOM    233  O   ILE A  33      11.971  13.583   7.552  1.00  7.19           O  \\nATOM    234  CB  ILE A  33      10.790  15.535  10.085  1.00  5.49           C  \\nATOM    235  CG1 ILE A  33      12.059  14.803  10.671  1.00  6.85           C  \\nATOM    236  CG2 ILE A  33       9.684  15.686  11.138  1.00  6.45           C  \\nATOM    237  CD1 ILE A  33      12.733  15.676  11.781  1.00  8.94           C  \\nATOM    238  N   ILE A  34      11.490  15.773   7.038  1.00  5.52           N  \\nATOM    239  CA  ILE A  34      12.552  15.877   6.036  1.00  6.82           C  \\nATOM    240  C   ILE A  34      13.590  16.917   6.560  1.00  6.92           C  \\nATOM    241  O   ILE A  34      13.168  18.006   6.945  1.00  9.22           O  \\nATOM    242  CB  ILE A  34      11.987  16.360   4.681  1.00  8.11           C  \\nATOM    243  CG1 ILE A  34      10.914  15.338   4.163  1.00  9.59           C  \\nATOM    244  CG2 ILE A  34      13.131  16.517   3.629  1.00  9.73           C  \\nATOM    245  CD1 ILE A  34      10.151  16.024   2.938  1.00 13.41           C  \\nATOM    246  N   ILE A  35      14.856  16.493   6.536  1.00  7.06           N  \\nATOM    247  CA  ILE A  35      15.930  17.454   6.941  1.00  7.52           C  \\nATOM    248  C   ILE A  35      16.913  17.550   5.819  1.00  6.63           C  \\nATOM    249  O   ILE A  35      17.097  16.660   4.970  1.00  7.90           O  \\nATOM    250  CB  ILE A  35      16.622  16.995   8.285  1.00  8.07           C  \\nATOM    251  CG1 ILE A  35      17.360  15.651   8.067  1.00  9.41           C  \\nATOM    252  CG2 ILE A  35      15.592  16.974   9.434  1.00  9.46           C  \\nATOM    253  CD1 ILE A  35      18.298  15.206   9.219  1.00  9.85           C  \\nATOM    254  N   PRO A  36      17.664  18.669   5.806  1.00  8.07           N  \\nATOM    255  CA  PRO A  36      18.635  18.861   4.738  1.00  8.78           C  \\nATOM    256  C   PRO A  36      19.925  18.042   4.949  1.00  8.31           C  \\nATOM    257  O   PRO A  36      20.593  17.742   3.945  1.00  9.09           O  \\nATOM    258  CB  PRO A  36      18.945  20.364   4.783  1.00  9.67           C  \\nATOM    259  CG  PRO A  36      18.238  20.937   5.908  1.00 10.15           C  \\nATOM    260  CD  PRO A  36      17.371  19.900   6.596  1.00  9.53           C  \\nATOM    261  N   GLY A  37      20.172  17.730   6.217  1.00  8.48           N  \\nATOM    262  CA  GLY A  37      21.452  16.969   6.513  1.00  9.20           C  \\nATOM    263  C   GLY A  37      21.143  15.478   6.427  1.00 10.41           C  \\nATOM    264  O   GLY A  37      20.138  15.023   5.878  1.00 12.06           O  \\nATOM    265  N   ALA A  38      22.055  14.701   7.032  1.00  9.24           N  \\nATOM    266  CA  ALA A  38      22.019  13.242   7.020  1.00  9.24           C  \\nATOM    267  C   ALA A  38      21.944  12.628   8.396  1.00  9.60           C  \\nATOM    268  O   ALA A  38      21.869  11.387   8.435  1.00 13.65           O  \\nATOM    269  CB  ALA A  38      23.246  12.697   6.275  1.00 10.43           C  \\nATOM    270  N   THR A  39      21.894  13.435   9.436  1.00  8.70           N  \\nATOM    271  CA  THR A  39      21.936  12.911  10.809  1.00  9.46           C  \\nATOM    272  C   THR A  39      20.615  13.191  11.521  1.00  8.32           C  \\nATOM    273  O   THR A  39      20.357  14.317  11.948  1.00  9.89           O  \\nATOM    274  CB  THR A  39      23.131  13.601  11.593  1.00 10.72           C  \\nATOM    275  OG1 THR A  39      24.284  13.401  10.709  1.00 11.66           O  \\nATOM    276  CG2 THR A  39      23.340  12.935  12.962  1.00 11.81           C  \\nATOM    277  N   CYS A  40      19.827  12.110  11.642  1.00  7.64           N  \\nATOM    278  CA  CYS A  40      18.504  12.312  12.298  1.00  8.05           C  \\nATOM    279  C   CYS A  40      18.684  12.451  13.784  1.00  7.63           C  \\nATOM    280  O   CYS A  40      19.533  11.718  14.362  1.00  9.64           O  \\nATOM    281  CB  CYS A  40      17.582  11.117  11.996  1.00  7.80           C  \\nATOM    282  SG  CYS A  40      17.199  10.929  10.237  1.00  7.30           S  \\nATOM    283  N   PRO A  41      17.880  13.266  14.426  1.00  8.00           N  \\nATOM    284  CA  PRO A  41      17.924  13.421  15.877  1.00  8.96           C  \\nATOM    285  C   PRO A  41      17.392  12.206  16.594  1.00  9.06           C  \\nATOM    286  O   PRO A  41      16.652  11.368  16.033  1.00  8.82           O  \\nATOM    287  CB  PRO A  41      17.076  14.658  16.145  1.00 10.39           C  \\nATOM    288  CG  PRO A  41      16.098  14.689  14.997  1.00 10.99           C  \\nATOM    289  CD  PRO A  41      16.859  14.150  13.779  1.00 10.49           C  \\nATOM    290  N   GLY A  42      17.728  12.124  17.884  1.00  7.55           N  \\nATOM    291  CA  GLY A  42      17.334  10.956  18.691  1.00  8.00           C  \\nATOM    292  C   GLY A  42      15.875  10.688  18.871  1.00  7.22           C  \\nATOM    293  O   GLY A  42      15.434   9.550  19.166  1.00  8.41           O  \\nATOM    294  N   ASP A  43      15.036  11.747  18.715  1.00  5.54           N  \\nATOM    295  CA  ASP A  43      13.564  11.573  18.836  1.00  5.85           C  \\nATOM    296  C   ASP A  43      12.936  11.227  17.470  1.00  5.87           C  \\nATOM    297  O   ASP A  43      11.720  11.040  17.428  1.00  7.29           O  \\nATOM    298  CB  ASP A  43      12.933  12.737  19.580  1.00  6.72           C  \\nATOM    299  CG  ASP A  43      13.140  14.094  18.958  1.00  8.59           C  \\nATOM    300  OD1 ASP A  43      14.109  14.303  18.212  1.00  9.59           O  \\nATOM    301  OD2 ASP A  43      12.267  14.963  19.265  1.00 11.45           O  \\nATOM    302  N   TYR A  44      13.725  11.174  16.425  1.00  5.22           N  \\nATOM    303  CA  TYR A  44      13.257  10.745  15.081  1.00  5.56           C  \\nATOM    304  C   TYR A  44      14.275   9.687  14.612  1.00  4.61           C  \\nATOM    305  O   TYR A  44      14.930   9.862  13.568  1.00  6.04           O  \\nATOM    306  CB  TYR A  44      13.200  11.914  14.071  1.00  5.41           C  \\nATOM    307  CG  TYR A  44      12.000  12.819  14.399  1.00  5.34           C  \\nATOM    308  CD1 TYR A  44      12.119  13.853  15.332  1.00  6.59           C  \\nATOM    309  CD2 TYR A  44      10.775  12.617  13.762  1.00  5.94           C  \\nATOM    310  CE1 TYR A  44      11.045  14.675  15.610  1.00  5.97           C  \\nATOM    311  CE2 TYR A  44       9.676  13.433  14.048  1.00  5.17           C  \\nATOM    312  CZ  TYR A  44       9.802  14.456  14.996  1.00  5.96           C  \\nATOM    313  OH  TYR A  44       8.740  15.265  15.269  1.00  8.60           O  \\nATOM    314  N   ALA A  45      14.342   8.640  15.422  1.00  4.76           N  \\nATOM    315  CA  ALA A  45      15.445   7.667  15.246  1.00  5.89           C  \\nATOM    316  C   ALA A  45      15.171   6.533  14.280  1.00  6.67           C  \\nATOM    317  O   ALA A  45      16.093   5.705  14.039  1.00  7.56           O  \\nATOM    318  CB  ALA A  45      15.680   7.099  16.682  1.00  6.82           C  \\nATOM    319  N   ASN A  46      13.966   6.502  13.739  1.00  5.80           N  \\nATOM    320  CA  ASN A  46      13.512   5.395  12.878  1.00  6.15           C  \\nATOM    321  C   ASN A  46      13.311   5.853  11.455  1.00  6.61           C  \\nATOM    322  O   ASN A  46      13.733   6.929  11.026  1.00  7.18           O  \\nATOM    323  CB  ASN A  46      12.266   4.769  13.501  1.00  7.27           C  \\nATOM    324  CG  ASN A  46      12.538   4.304  14.922  1.00  7.98           C  \\nATOM    325  OD1 ASN A  46      11.982   4.849  15.886  1.00 11.00           O  \\nATOM    326  ND2 ASN A  46      13.407   3.298  15.015  1.00 10.32           N  \\nATOM    327  OXT ASN A  46      12.703   4.973  10.746  1.00  7.86           O  \\nTER     328      ASN A  46                                                      \\nCONECT   20  282                                                                \\nCONECT   26  229                                                                \\nCONECT  116  188                                                                \\nCONECT  188  116                                                                \\nCONECT  229   26                                                                \\nCONECT  282   20                                                                \\nMASTER      225    0    0    2    2    0    0    6  327    1    6    4          \\nEND                                                                             \\n\");\n",
-       "\tviewer_1662656175070607.setStyle({\"stick\": {}});\n",
-       "\tviewer_1662656175070607.zoomTo();\n",
-       "viewer_1662656175070607.render();\n",
-       "});\n",
-       "</script>"
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "84a026ef8fbf46b797d3cfe110f45008",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "NGLWidget()"
       ]
      },
      "metadata": {},
@@ -133,7 +114,7 @@
     }
    ],
    "source": [
-    "def view_pdb(fname:str):\n",
+    "def view_pdb_py3dmol(fname:str):\n",
     "    \"\"\"\n",
     "    View a PDB file in a Jupyter notebook\n",
     "    See: https://william-dawson.github.io/using-py3dmol.html\n",
@@ -149,21 +130,29 @@
     "    view.zoomTo()\n",
     "    view.show()\n",
     "\n",
-    "view_pdb(sample_structures[0])"
+    "def view_pdb(fname:str, save_to:str=\"\"):\n",
+    "    \"\"\"View the PDB file\"\"\"\n",
+    "    view = nv.show_file(str(fname))\n",
+    "    if save_to:\n",
+    "        view.download_image(save_to, factor=10, trim=True, transparent=True)\n",
+    "    return view\n",
+    "\n",
+    "view = view_pdb(sample_structures[0])\n",
+    "view.display()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 182,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "<datasets.CathCanonicalAnglesDataset at 0x7f02df7d99d0>"
+       "<datasets.CathCanonicalAnglesDataset at 0x7f733b595a60>"
       ]
      },
-     "execution_count": 4,
+     "execution_count": 182,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -175,73 +164,29 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 211,
    "metadata": {},
    "outputs": [
     {
-     "name": "stderr",
+     "name": "stdout",
      "output_type": "stream",
      "text": [
-      "/home/t-kevinwu/miniconda3/envs/protdiff/lib/python3.8/site-packages/biotite/structure/util.py:47: RuntimeWarning: invalid value encountered in true_divide\n",
-      "  v /= factor[..., np.newaxis]\n"
+      "1.0\n"
      ]
     },
     {
      "data": {
-      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_16626561819165587\"  style=\"position: relative; width: 400px; height: 300px\">\n        <p id=\"3dmolwarning_16626561819165587\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n      resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdn.jsdelivr.net/npm/3dmol@latest/build/3Dmol-min.min.js');\n}\n\nvar viewer_16626561819165587 = null;\nvar warn = document.getElementById(\"3dmolwarning_16626561819165587\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_16626561819165587 = $3Dmol.createViewer($(\"#3dmolviewer_16626561819165587\"),{backgroundColor:\"white\"});\nviewer_16626561819165587.zoomTo();\n\tviewer_16626561819165587.addModelsAsFrames(\"ATOM      1  N   GLY A   1       7.497   4.141  -3.461  1.00  5.00           N  \\nATOM      2  CA  GLY A   1       7.417   2.826  -2.748  1.00  5.00           C  \\nATOM      3  C   GLY A   1       6.135   2.797  -1.953  1.00  5.00           C  \\nATOM      4  N   GLY A   2       5.565   1.597  -1.821  1.00  5.00           N  \\nATOM      5  CA  GLY A   2       4.306   1.511  -1.020  1.00  5.00           C  \\nATOM      6  C   GLY A   2       4.614   0.827   0.293  1.00  5.00           C  \\nATOM      7  N   GLY A   3       3.938   1.283   1.331  1.00  5.00           N  \\nATOM      8  CA  GLY A   3       4.110   0.749   2.701  1.00  5.00           C  \\nATOM      9  C   GLY A   3       2.719   0.473   3.237  1.00  5.00           C  \\nATOM     10  N   GLY A   4       2.469  -0.686   3.842  1.00  5.00           N  \\nATOM     11  CA  GLY A   4       1.096  -0.967   4.322  1.00  5.00           C  \\nATOM     12  C   GLY A   4       1.104  -1.165   5.833  1.00  5.00           C  \\nATOM     13  N   GLY A   5       0.011  -0.850   6.477  1.00  5.00           N  \\nATOM     14  CA  GLY A   5      -0.102  -0.924   7.926  1.00  5.00           C  \\nATOM     15  C   GLY A   5      -0.262  -2.288   8.520  1.00  5.00           C  \\nATOM     16  N   GLY A   6      -0.675  -3.272   7.710  1.00  5.00           N  \\nATOM     17  CA  GLY A   6      -0.877  -4.644   8.193  1.00  5.00           C  \\nATOM     18  C   GLY A   6      -0.797  -5.582   6.997  1.00  5.00           C  \\nATOM     19  N   GLY A   7      -0.669  -6.883   7.272  1.00  5.00           N  \\nATOM     20  CA  GLY A   7      -0.638  -7.875   6.172  1.00  5.00           C  \\nATOM     21  C   GLY A   7      -1.969  -7.868   5.420  1.00  5.00           C  \\nATOM     22  N   GLY A   8      -3.092  -7.796   6.073  1.00  5.00           N  \\nATOM     23  CA  GLY A   8      -4.405  -7.749   5.367  1.00  5.00           C  \\nATOM     24  C   GLY A   8      -4.435  -6.579   4.375  1.00  5.00           C  \\nATOM     25  N   GLY A   9      -3.944  -5.412   4.855  1.00  5.00           N  \\nATOM     26  CA  GLY A   9      -3.952  -4.191   3.996  1.00  5.00           C  \\nATOM     27  C   GLY A   9      -3.109  -4.431   2.764  1.00  5.00           C  \\nATOM     28  N   GLY A  10      -1.903  -5.049   2.919  1.00  5.00           N  \\nATOM     29  CA  GLY A  10      -1.054  -5.349   1.751  1.00  5.00           C  \\nATOM     30  C   GLY A  10      -1.752  -6.349   0.790  1.00  5.00           C  \\nATOM     31  N   GLY A  11      -2.364  -7.376   1.359  1.00  5.00           N  \\nATOM     32  CA  GLY A  11      -3.050  -8.374   0.479  1.00  5.00           C  \\nATOM     33  C   GLY A  11      -4.168  -7.645  -0.313  1.00  5.00           C  \\nATOM     34  N   GLY A  12      -4.902  -6.776   0.360  1.00  5.00           N  \\nATOM     35  CA  GLY A  12      -6.005  -6.023  -0.335  1.00  5.00           C  \\nATOM     36  C   GLY A  12      -5.443  -5.107  -1.395  1.00  5.00           C  \\nATOM     37  N   GLY A  13      -4.291  -4.460  -1.081  1.00  5.00           N  \\nATOM     38  CA  GLY A  13      -3.621  -3.600  -2.031  1.00  5.00           C  \\nATOM     39  C   GLY A  13      -3.246  -4.380  -3.287  1.00  5.00           C  \\nATOM     40  N   GLY A  14      -2.650  -5.568  -3.097  1.00  5.00           N  \\nATOM     41  CA  GLY A  14      -2.219  -6.351  -4.295  1.00  5.00           C  \\nATOM     42  C   GLY A  14      -3.434  -6.748  -5.171  1.00  5.00           C  \\nATOM     43  N   GLY A  15      -4.557  -7.031  -4.515  1.00  5.00           N  \\nATOM     44  CA  GLY A  15      -5.768  -7.359  -5.344  1.00  5.00           C  \\nATOM     45  C   GLY A  15      -6.254  -6.087  -6.082  1.00  5.00           C  \\nATOM     46  N   GLY A  16      -6.229  -4.971  -5.366  1.00  5.00           N  \\nATOM     47  CA  GLY A  16      -6.660  -3.673  -5.960  1.00  5.00           C  \\nATOM     48  C   GLY A  16      -5.863  -3.361  -7.197  1.00  5.00           C  \\nATOM     49  N   GLY A  17      -4.553  -3.731  -7.186  1.00  5.00           N  \\nATOM     50  CA  GLY A  17      -3.655  -3.469  -8.299  1.00  5.00           C  \\nATOM     51  C   GLY A  17      -3.812  -4.398  -9.495  1.00  5.00           C  \\nATOM     52  N   GLY A  18      -4.499  -5.547  -9.290  1.00  5.00           N  \\nATOM     53  CA  GLY A  18      -4.617  -6.527 -10.412  1.00  5.00           C  \\nATOM     54  C   GLY A  18      -5.153  -5.944 -11.706  1.00  5.00           C  \\nATOM     55  N   GLY A  19      -6.221  -5.163 -11.629  1.00  5.00           N  \\nATOM     56  CA  GLY A  19      -6.758  -4.582 -12.883  1.00  5.00           C  \\nATOM     57  C   GLY A  19      -5.977  -3.418 -13.408  1.00  5.00           C  \\nATOM     58  N   GLY A  20      -4.985  -2.911 -12.645  1.00  5.00           N  \\nATOM     59  CA  GLY A  20      -4.184  -1.767 -13.104  1.00  5.00           C  \\nATOM     60  C   GLY A  20      -4.543  -0.477 -12.366  1.00  5.00           C  \\nATOM     61  N   GLY A  21      -5.369  -0.520 -11.348  1.00  5.00           N  \\nATOM     62  CA  GLY A  21      -5.783   0.651 -10.599  1.00  5.00           C  \\nATOM     63  C   GLY A  21      -4.533   1.439 -10.128  1.00  5.00           C  \\nATOM     64  N   GLY A  22      -4.579   2.745 -10.262  1.00  5.00           N  \\nATOM     65  CA  GLY A  22      -3.407   3.555  -9.782  1.00  5.00           C  \\nATOM     66  C   GLY A  22      -3.150   3.275  -8.311  1.00  5.00           C  \\nATOM     67  N   GLY A  23      -1.822   3.339  -8.007  1.00  5.00           N  \\nATOM     68  CA  GLY A  23      -1.436   3.145  -6.586  1.00  5.00           C  \\nATOM     69  C   GLY A  23      -2.123   4.115  -5.676  1.00  5.00           C  \\nATOM     70  N   GLY A  24      -2.338   5.376  -6.120  1.00  5.00           N  \\nATOM     71  CA  GLY A  24      -2.936   6.359  -5.173  1.00  5.00           C  \\nATOM     72  C   GLY A  24      -4.338   5.978  -4.736  1.00  5.00           C  \\nATOM     73  N   GLY A  25      -5.105   5.360  -5.681  1.00  5.00           N  \\nATOM     74  CA  GLY A  25      -6.476   4.936  -5.330  1.00  5.00           C  \\nATOM     75  C   GLY A  25      -6.465   3.685  -4.441  1.00  5.00           C  \\nATOM     76  N   GLY A  26      -5.518   2.806  -4.773  1.00  5.00           N  \\nATOM     77  CA  GLY A  26      -5.370   1.591  -3.899  1.00  5.00           C  \\nATOM     78  C   GLY A  26      -4.918   1.986  -2.490  1.00  5.00           C  \\nATOM     79  N   GLY A  27      -4.142   3.054  -2.392  1.00  5.00           N  \\nATOM     80  CA  GLY A  27      -3.671   3.544  -1.060  1.00  5.00           C  \\nATOM     81  C   GLY A  27      -4.854   3.950  -0.204  1.00  5.00           C  \\nATOM     82  N   GLY A  28      -5.723   4.844  -0.728  1.00  5.00           N  \\nATOM     83  CA  GLY A  28      -6.859   5.263   0.108  1.00  5.00           C  \\nATOM     84  C   GLY A  28      -7.878   4.174   0.348  1.00  5.00           C  \\nATOM     85  N   GLY A  29      -7.929   3.232  -0.575  1.00  5.00           N  \\nATOM     86  CA  GLY A  29      -8.835   2.087  -0.429  1.00  5.00           C  \\nATOM     87  C   GLY A  29      -8.425   1.167   0.729  1.00  5.00           C  \\nATOM     88  N   GLY A  30      -7.080   1.026   0.909  1.00  5.00           N  \\nATOM     89  CA  GLY A  30      -6.564   0.036   1.864  1.00  5.00           C  \\nATOM     90  C   GLY A  30      -5.941   0.547   3.144  1.00  5.00           C  \\nATOM     91  N   GLY A  31      -5.566   1.806   3.155  1.00  5.00           N  \\nATOM     92  CA  GLY A  31      -4.781   2.378   4.274  1.00  5.00           C  \\nATOM     93  C   GLY A  31      -3.295   2.285   4.020  1.00  5.00           C  \\nATOM     94  N   GLY A  32      -2.840   1.673   2.906  1.00  5.00           N  \\nATOM     95  CA  GLY A  32      -1.410   1.736   2.549  1.00  5.00           C  \\nATOM     96  C   GLY A  32      -1.050   3.183   2.120  1.00  5.00           C  \\nATOM     97  N   GLY A  33       0.243   3.452   2.087  1.00  5.00           N  \\nATOM     98  CA  GLY A  33       0.730   4.802   1.737  1.00  5.00           C  \\nATOM     99  C   GLY A  33       1.796   4.700   0.657  1.00  5.00           C  \\nATOM    100  N   GLY A  34       1.940   5.815  -0.048  1.00  5.00           N  \\nATOM    101  CA  GLY A  34       3.002   5.919  -1.050  1.00  5.00           C  \\nATOM    102  C   GLY A  34       4.040   6.959  -0.526  1.00  5.00           C  \\nATOM    103  N   GLY A  35       5.306   6.535  -0.550  1.00  5.00           N  \\nATOM    104  CA  GLY A  35       6.380   7.496  -0.145  1.00  5.00           C  \\nATOM    105  C   GLY A  35       7.363   7.592  -1.267  1.00  5.00           C  \\nATOM    106  N   GLY A  36       8.114   8.711  -1.280  1.00  5.00           N  \\nATOM    107  CA  GLY A  36       9.085   8.903  -2.348  1.00  5.00           C  \\nATOM    108  C   GLY A  36      10.375   8.084  -2.137  1.00  5.00           C  \\nATOM    109  N   GLY A  37      10.622   7.772  -0.869  1.00  5.00           N  \\nATOM    110  CA  GLY A  37      11.902   7.011  -0.573  1.00  5.00           C  \\nATOM    111  C   GLY A  37      11.593   5.520  -0.659  1.00  5.00           C  \\nATOM    112  N   GLY A  38      12.505   4.743  -0.054  1.00  5.00           N  \\nATOM    113  CA  GLY A  38      12.469   3.284  -0.066  1.00  5.00           C  \\nATOM    114  C   GLY A  38      12.394   2.670   1.310  1.00  5.00           C  \\nATOM    115  N   GLY A  39      12.344   3.477   2.350  1.00  5.00           N  \\nATOM    116  CA  GLY A  39      12.386   2.953   3.723  1.00  5.00           C  \\nATOM    117  C   GLY A  39      11.065   3.233   4.435  1.00  5.00           C  \\nATOM    118  N   GLY A  40      10.277   2.152   4.556  1.00  5.00           N  \\nATOM    119  CA  GLY A  40       8.954   2.354   5.212  1.00  5.00           C  \\nATOM    120  C   GLY A  40       9.134   2.493   6.698  1.00  5.00           C  \\nATOM    121  N   GLY A  41       8.330   3.308   7.340  1.00  5.00           N  \\nATOM    122  CA  GLY A  41       8.374   3.463   8.791  1.00  5.00           C  \\nATOM    123  C   GLY A  41       7.842   2.248   9.508  1.00  5.00           C  \\nATOM    124  N   GLY A  42       8.178   2.166  10.798  1.00  5.00           N  \\nATOM    125  CA  GLY A  42       7.784   0.998  11.605  1.00  5.00           C  \\nATOM    126  C   GLY A  42       6.325   0.730  11.785  1.00  5.00           C  \\nATOM    127  N   GLY A  43       5.486   1.789  11.629  1.00  5.00           N  \\nATOM    128  CA  GLY A  43       4.014   1.615  11.750  1.00  5.00           C  \\nATOM    129  C   GLY A  43       3.386   1.269  10.384  1.00  5.00           C  \\nATOM    130  N   GLY A  44       4.175   1.216   9.339  1.00  5.00           N  \\nATOM    131  CA  GLY A  44       3.707   0.787   7.995  1.00  5.00           C  \\nATOM    132  C   GLY A  44       4.725  -0.271   7.526  1.00  5.00           C  \\nATOM    133  N   GLY A  45       4.792  -1.318   8.336  1.00  5.00           N  \\nATOM    134  CA  GLY A  45       5.895  -2.291   8.160  1.00  5.00           C  \\nATOM    135  C   GLY A  45       5.621  -3.425   7.194  1.00  5.00           C  \\nATOM    136  N   GLY A  46       4.416  -3.456   6.653  1.00  5.00           N  \\nATOM    137  CA  GLY A  46       3.962  -4.563   5.792  1.00  5.00           C  \\nATOM    138  C   GLY A  46       3.761  -4.105   4.369  1.00  5.00           C  \\nCONECT    3    4\\nCONECT    4    3\\nCONECT    6    7\\nCONECT    7    6\\nCONECT    9   10\\nCONECT   10    9\\nCONECT   12   13\\nCONECT   13   12\\nCONECT   15   16\\nCONECT   16   15\\nCONECT   18   19\\nCONECT   19   18\\nCONECT   21   22\\nCONECT   22   21\\nCONECT   24   25\\nCONECT   25   24\\nCONECT   27   28\\nCONECT   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-       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
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-       "\tviewer_16626561819165587.addModelsAsFrames(\"ATOM      1  N   GLY A   1       7.497   4.141  -3.461  1.00  5.00           N  \\nATOM      2  CA  GLY A   1       7.417   2.826  -2.748  1.00  5.00           C  \\nATOM      3  C   GLY A   1       6.135   2.797  -1.953  1.00  5.00           C  \\nATOM      4  N   GLY A   2       5.565   1.597  -1.821  1.00  5.00           N  \\nATOM      5  CA  GLY A   2       4.306   1.511  -1.020  1.00  5.00           C  \\nATOM      6  C   GLY A   2       4.614   0.827   0.293  1.00  5.00           C  \\nATOM      7  N   GLY A   3       3.938   1.283   1.331  1.00  5.00           N  \\nATOM      8  CA  GLY A   3       4.110   0.749   2.701  1.00  5.00           C  \\nATOM      9  C   GLY A   3       2.719   0.473   3.237  1.00  5.00           C  \\nATOM     10  N   GLY A   4       2.469  -0.686   3.842  1.00  5.00           N  \\nATOM     11  CA  GLY A   4       1.096  -0.967   4.322  1.00  5.00           C  \\nATOM     12  C   GLY A   4       1.104  -1.165   5.833  1.00  5.00           C  \\nATOM     13  N   GLY A   5       0.011  -0.850   6.477  1.00  5.00           N  \\nATOM     14  CA  GLY A   5      -0.102  -0.924   7.926  1.00  5.00           C  \\nATOM     15  C   GLY A   5      -0.262  -2.288   8.520  1.00  5.00           C  \\nATOM     16  N   GLY A   6      -0.675  -3.272   7.710  1.00  5.00           N  \\nATOM     17  CA  GLY A   6      -0.877  -4.644   8.193  1.00  5.00           C  \\nATOM     18  C   GLY A   6      -0.797  -5.582   6.997  1.00  5.00           C  \\nATOM     19  N   GLY A   7      -0.669  -6.883   7.272  1.00  5.00           N  \\nATOM     20  CA  GLY A   7      -0.638  -7.875   6.172  1.00  5.00           C  \\nATOM     21  C   GLY A   7      -1.969  -7.868   5.420  1.00  5.00           C  \\nATOM     22  N   GLY A   8      -3.092  -7.796   6.073  1.00  5.00           N  \\nATOM     23  CA  GLY A   8      -4.405  -7.749   5.367  1.00  5.00           C  \\nATOM     24  C   GLY A   8      -4.435  -6.579   4.375  1.00  5.00           C  \\nATOM     25  N   GLY A   9      -3.944  -5.412   4.855  1.00  5.00           N  \\nATOM     26  CA  GLY A   9      -3.952  -4.191   3.996  1.00  5.00           C  \\nATOM     27  C   GLY A   9      -3.109  -4.431   2.764  1.00  5.00           C  \\nATOM     28  N   GLY A  10      -1.903  -5.049   2.919  1.00  5.00           N  \\nATOM     29  CA  GLY A  10      -1.054  -5.349   1.751  1.00  5.00           C  \\nATOM     30  C   GLY A  10      -1.752  -6.349   0.790  1.00  5.00           C  \\nATOM     31  N   GLY A  11      -2.364  -7.376   1.359  1.00  5.00           N  \\nATOM     32  CA  GLY A  11      -3.050  -8.374   0.479  1.00  5.00           C  \\nATOM     33  C   GLY A  11      -4.168  -7.645  -0.313  1.00  5.00           C  \\nATOM     34  N   GLY A  12      -4.902  -6.776   0.360  1.00  5.00           N  \\nATOM     35  CA  GLY A  12      -6.005  -6.023  -0.335  1.00  5.00           C  \\nATOM     36  C   GLY A  12      -5.443  -5.107  -1.395  1.00  5.00           C  \\nATOM     37  N   GLY A  13      -4.291  -4.460  -1.081  1.00  5.00           N  \\nATOM     38  CA  GLY A  13      -3.621  -3.600  -2.031  1.00  5.00           C  \\nATOM     39  C   GLY A  13      -3.246  -4.380  -3.287  1.00  5.00           C  \\nATOM     40  N   GLY A  14      -2.650  -5.568  -3.097  1.00  5.00           N  \\nATOM     41  CA  GLY A  14      -2.219  -6.351  -4.295  1.00  5.00           C  \\nATOM     42  C   GLY A  14      -3.434  -6.748  -5.171  1.00  5.00           C  \\nATOM     43  N   GLY A  15      -4.557  -7.031  -4.515  1.00  5.00           N  \\nATOM     44  CA  GLY A  15      -5.768  -7.359  -5.344  1.00  5.00           C  \\nATOM     45  C   GLY A  15      -6.254  -6.087  -6.082  1.00  5.00           C  \\nATOM     46  N   GLY A  16      -6.229  -4.971  -5.366  1.00  5.00           N  \\nATOM     47  CA  GLY A  16      -6.660  -3.673  -5.960  1.00  5.00           C  \\nATOM     48  C   GLY A  16      -5.863  -3.361  -7.197  1.00  5.00           C  \\nATOM     49  N   GLY A  17      -4.553  -3.731  -7.186  1.00  5.00           N  \\nATOM     50  CA  GLY A  17      -3.655  -3.469  -8.299  1.00  5.00           C  \\nATOM     51  C   GLY A  17      -3.812  -4.398  -9.495  1.00  5.00           C  \\nATOM     52  N   GLY A  18      -4.499  -5.547  -9.290  1.00  5.00           N  \\nATOM     53  CA  GLY A  18      -4.617  -6.527 -10.412  1.00  5.00           C  \\nATOM     54  C   GLY A  18      -5.153  -5.944 -11.706  1.00  5.00           C  \\nATOM     55  N   GLY A  19      -6.221  -5.163 -11.629  1.00  5.00           N  \\nATOM     56  CA  GLY A  19      -6.758  -4.582 -12.883  1.00  5.00           C  \\nATOM     57  C   GLY A  19      -5.977  -3.418 -13.408  1.00  5.00           C  \\nATOM     58  N   GLY A  20      -4.985  -2.911 -12.645  1.00  5.00           N  \\nATOM     59  CA  GLY A  20      -4.184  -1.767 -13.104  1.00  5.00           C  \\nATOM     60  C   GLY A  20      -4.543  -0.477 -12.366  1.00  5.00           C  \\nATOM     61  N   GLY A  21      -5.369  -0.520 -11.348  1.00  5.00           N  \\nATOM     62  CA  GLY A  21      -5.783   0.651 -10.599  1.00  5.00           C  \\nATOM     63  C   GLY A  21      -4.533   1.439 -10.128  1.00  5.00           C  \\nATOM     64  N   GLY A  22      -4.579   2.745 -10.262  1.00  5.00           N  \\nATOM     65  CA  GLY A  22      -3.407   3.555  -9.782  1.00  5.00           C  \\nATOM     66  C   GLY A  22      -3.150   3.275  -8.311  1.00  5.00           C  \\nATOM     67  N   GLY A  23      -1.822   3.339  -8.007  1.00  5.00           N  \\nATOM     68  CA  GLY A  23      -1.436   3.145  -6.586  1.00  5.00           C  \\nATOM     69  C   GLY A  23      -2.123   4.115  -5.676  1.00  5.00           C  \\nATOM     70  N   GLY A  24      -2.338   5.376  -6.120  1.00  5.00           N  \\nATOM     71  CA  GLY A  24      -2.936   6.359  -5.173  1.00  5.00           C  \\nATOM     72  C   GLY A  24      -4.338   5.978  -4.736  1.00  5.00           C  \\nATOM     73  N   GLY A  25      -5.105   5.360  -5.681  1.00  5.00           N  \\nATOM     74  CA  GLY A  25      -6.476   4.936  -5.330  1.00  5.00           C  \\nATOM     75  C   GLY A  25      -6.465   3.685  -4.441  1.00  5.00           C  \\nATOM     76  N   GLY A  26      -5.518   2.806  -4.773  1.00  5.00           N  \\nATOM     77  CA  GLY A  26      -5.370   1.591  -3.899  1.00  5.00           C  \\nATOM     78  C   GLY A  26      -4.918   1.986  -2.490  1.00  5.00           C  \\nATOM     79  N   GLY A  27      -4.142   3.054  -2.392  1.00  5.00           N  \\nATOM     80  CA  GLY A  27      -3.671   3.544  -1.060  1.00  5.00           C  \\nATOM     81  C   GLY A  27      -4.854   3.950  -0.204  1.00  5.00           C  \\nATOM     82  N   GLY A  28      -5.723   4.844  -0.728  1.00  5.00           N  \\nATOM     83  CA  GLY A  28      -6.859   5.263   0.108  1.00  5.00           C  \\nATOM     84  C   GLY A  28      -7.878   4.174   0.348  1.00  5.00           C  \\nATOM     85  N   GLY A  29      -7.929   3.232  -0.575  1.00  5.00           N  \\nATOM     86  CA  GLY A  29      -8.835   2.087  -0.429  1.00  5.00           C  \\nATOM     87  C   GLY A  29      -8.425   1.167   0.729  1.00  5.00           C  \\nATOM     88  N   GLY A  30      -7.080   1.026   0.909  1.00  5.00           N  \\nATOM     89  CA  GLY A  30      -6.564   0.036   1.864  1.00  5.00           C  \\nATOM     90  C   GLY A  30      -5.941   0.547   3.144  1.00  5.00           C  \\nATOM     91  N   GLY A  31      -5.566   1.806   3.155  1.00  5.00           N  \\nATOM     92  CA  GLY A  31      -4.781   2.378   4.274  1.00  5.00           C  \\nATOM     93  C   GLY A  31      -3.295   2.285   4.020  1.00  5.00           C  \\nATOM     94  N   GLY A  32      -2.840   1.673   2.906  1.00  5.00           N  \\nATOM     95  CA  GLY A  32      -1.410   1.736   2.549  1.00  5.00           C  \\nATOM     96  C   GLY A  32      -1.050   3.183   2.120  1.00  5.00           C  \\nATOM     97  N   GLY A  33       0.243   3.452   2.087  1.00  5.00           N  \\nATOM     98  CA  GLY A  33       0.730   4.802   1.737  1.00  5.00           C  \\nATOM     99  C   GLY A  33       1.796   4.700   0.657  1.00  5.00           C  \\nATOM    100  N   GLY A  34       1.940   5.815  -0.048  1.00  5.00           N  \\nATOM    101  CA  GLY A  34       3.002   5.919  -1.050  1.00  5.00           C  \\nATOM    102  C   GLY A  34       4.040   6.959  -0.526  1.00  5.00           C  \\nATOM    103  N   GLY A  35       5.306   6.535  -0.550  1.00  5.00           N  \\nATOM    104  CA  GLY A  35       6.380   7.496  -0.145  1.00  5.00           C  \\nATOM    105  C   GLY A  35       7.363   7.592  -1.267  1.00  5.00           C  \\nATOM    106  N   GLY A  36       8.114   8.711  -1.280  1.00  5.00           N  \\nATOM    107  CA  GLY A  36       9.085   8.903  -2.348  1.00  5.00           C  \\nATOM    108  C   GLY A  36      10.375   8.084  -2.137  1.00  5.00           C  \\nATOM    109  N   GLY A  37      10.622   7.772  -0.869  1.00  5.00           N  \\nATOM    110  CA  GLY A  37      11.902   7.011  -0.573  1.00  5.00           C  \\nATOM    111  C   GLY A  37      11.593   5.520  -0.659  1.00  5.00           C  \\nATOM    112  N   GLY A  38      12.505   4.743  -0.054  1.00  5.00           N  \\nATOM    113  CA  GLY A  38      12.469   3.284  -0.066  1.00  5.00           C  \\nATOM    114  C   GLY A  38      12.394   2.670   1.310  1.00  5.00           C  \\nATOM    115  N   GLY A  39      12.344   3.477   2.350  1.00  5.00           N  \\nATOM    116  CA  GLY A  39      12.386   2.953   3.723  1.00  5.00           C  \\nATOM    117  C   GLY A  39      11.065   3.233   4.435  1.00  5.00           C  \\nATOM    118  N   GLY A  40      10.277   2.152   4.556  1.00  5.00           N  \\nATOM    119  CA  GLY A  40       8.954   2.354   5.212  1.00  5.00           C  \\nATOM    120  C   GLY A  40       9.134   2.493   6.698  1.00  5.00           C  \\nATOM    121  N   GLY A  41       8.330   3.308   7.340  1.00  5.00           N  \\nATOM    122  CA  GLY A  41       8.374   3.463   8.791  1.00  5.00           C  \\nATOM    123  C   GLY A  41       7.842   2.248   9.508  1.00  5.00           C  \\nATOM    124  N   GLY A  42       8.178   2.166  10.798  1.00  5.00           N  \\nATOM    125  CA  GLY A  42       7.784   0.998  11.605  1.00  5.00           C  \\nATOM    126  C   GLY A  42       6.325   0.730  11.785  1.00  5.00           C  \\nATOM    127  N   GLY A  43       5.486   1.789  11.629  1.00  5.00           N  \\nATOM    128  CA  GLY A  43       4.014   1.615  11.750  1.00  5.00           C  \\nATOM    129  C   GLY A  43       3.386   1.269  10.384  1.00  5.00           C  \\nATOM    130  N   GLY A  44       4.175   1.216   9.339  1.00  5.00           N  \\nATOM    131  CA  GLY A  44       3.707   0.787   7.995  1.00  5.00           C  \\nATOM    132  C   GLY A  44       4.725  -0.271   7.526  1.00  5.00           C  \\nATOM    133  N   GLY A  45       4.792  -1.318   8.336  1.00  5.00           N  \\nATOM    134  CA  GLY A  45       5.895  -2.291   8.160  1.00  5.00           C  \\nATOM    135  C   GLY A  45       5.621  -3.425   7.194  1.00  5.00           C  \\nATOM    136  N   GLY A  46       4.416  -3.456   6.653  1.00  5.00           N  \\nATOM    137  CA  GLY A  46       3.962  -4.563   5.792  1.00  5.00           C  \\nATOM    138  C   GLY A  46       3.761  -4.105   4.369  1.00  5.00           C  \\nCONECT    3    4\\nCONECT    4    3\\nCONECT    6    7\\nCONECT    7    6\\nCONECT    9   10\\nCONECT   10    9\\nCONECT   12   13\\nCONECT   13   12\\nCONECT   15   16\\nCONECT   16   15\\nCONECT   18   19\\nCONECT   19   18\\nCONECT   21   22\\nCONECT   22   21\\nCONECT   24   25\\nCONECT   25   24\\nCONECT   27   28\\nCONECT   28   27\\nCONECT   30   31\\nCONECT   31   30\\nCONECT   33   34\\nCONECT   34   33\\nCONECT   36   37\\nCONECT   37   36\\nCONECT   39   40\\nCONECT   40   39\\nCONECT   42   43\\nCONECT   43   42\\nCONECT   45   46\\nCONECT   46   45\\nCONECT   48   49\\nCONECT   49   48\\nCONECT   51   52\\nCONECT   52   51\\nCONECT   54   55\\nCONECT   55   54\\nCONECT   57   58\\nCONECT   58   57\\nCONECT   60   61\\nCONECT   61   60\\nCONECT   63   64\\nCONECT   64   63\\nCONECT   66   67\\nCONECT   67   66\\nCONECT   69   70\\nCONECT   70   69\\nCONECT   72   73\\nCONECT   73   72\\nCONECT   75   76\\nCONECT   76   75\\nCONECT   78   79\\nCONECT   79   78\\nCONECT   81   82\\nCONECT   82   81\\nCONECT   84   85\\nCONECT   85   84\\nCONECT   87   88\\nCONECT   88   87\\nCONECT   90   91\\nCONECT   91   90\\nCONECT   93   94\\nCONECT   94   93\\nCONECT   96   97\\nCONECT   97   96\\nCONECT   99  100\\nCONECT  100   99\\nCONECT  102  103\\nCONECT  103  102\\nCONECT  105  106\\nCONECT  106  105\\nCONECT  108  109\\nCONECT  109  108\\nCONECT  111  112\\nCONECT  112  111\\nCONECT  114  115\\nCONECT  115  114\\nCONECT  117  118\\nCONECT  118  117\\nCONECT  120  121\\nCONECT  121  120\\nCONECT  123  124\\nCONECT  124  123\\nCONECT  126  127\\nCONECT  127  126\\nCONECT  129  130\\nCONECT  130  129\\nCONECT  132  133\\nCONECT  133  132\\nCONECT  135  136\\nCONECT  136  135\\n\");\n",
-       "\tviewer_16626561819165587.setStyle({\"stick\": {}});\n",
-       "\tviewer_16626561819165587.zoomTo();\n",
-       "viewer_16626561819165587.render();\n",
-       "});\n",
-       "</script>"
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9a1567c7a84f4c429e8ae6a4b788dfb4",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "NGLWidget()"
       ]
      },
      "metadata": {},
      "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/plain": [
-       "1.0"
-      ]
-     },
-     "execution_count": 5,
-     "metadata": {},
-     "output_type": "execute_result"
     }
    ],
    "source": [
@@ -270,23 +215,26 @@
     "            return -1.0\n",
     "        score = tmalign.run_tmalign(fname, out_fname)\n",
     "        # angles_new = ac.canonical_distances_and_dihedrals(out_fname, distances=dists_to_use, angles=angles_to_use)\n",
+    "        view = None\n",
     "        if visualize:\n",
-    "            view_pdb(out_fname)\n",
-    "    return score\n",
+    "            view = view_pdb(out_fname)\n",
+    "    return score, view\n",
     "\n",
-    "test_consistency(sample_structures[0], visualize=True)"
+    "score, view = test_consistency(sample_structures[0], visualize=True)\n",
+    "print(score)\n",
+    "view.display()"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Define the training dataset and look at reconstruction within there"
+    "Generate a folding visual example"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 200,
    "metadata": {},
    "outputs": [
     {
@@ -295,13 +243,15 @@
        "24316"
       ]
      },
-     "execution_count": 6,
+     "execution_count": 200,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "train_dset = datasets.CathCanonicalAnglesDataset(\n",
+    "importlib.reload(datasets)\n",
+    "\n",
+    "train_dset = datasets.CathCanonicalAnglesOnlyDataset(\n",
     "    split='train',\n",
     "    zero_center=True,\n",
     ")\n",
@@ -310,7 +260,187 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 201,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "'NoisedAnglesDataset wrapping <datasets.CathCanonicalAnglesOnlyDataset object at 0x7f733b4383a0> with 24316 examples with linear-1000 with variance scales 1.0 and 1.0'"
+      ]
+     },
+     "execution_count": 201,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "train_dset_noised = datasets.NoisedAnglesDataset(\n",
+    "    train_dset,\n",
+    "    timesteps=1000,\n",
+    ")\n",
+    "str(train_dset_noised)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 206,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_16626826862476797\"  style=\"position: relative; width: 400px; height: 300px\">\n        <p id=\"3dmolwarning_16626826862476797\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n      resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdn.jsdelivr.net/npm/3dmol@latest/build/3Dmol-min.min.js');\n}\n\nvar viewer_16626826862476797 = null;\nvar warn = document.getElementById(\"3dmolwarning_16626826862476797\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_16626826862476797 = $3Dmol.createViewer($(\"#3dmolviewer_16626826862476797\"),{backgroundColor:\"white\"});\nviewer_16626826862476797.zoomTo();\n\tviewer_16626826862476797.addModelsAsFrames(\"ATOM    835  N   MET B   1      32.460  17.705  10.262  1.00 38.04\\nATOM    836  CA  MET B   1      32.219  18.889  11.141  1.00 38.51\\nATOM    837  C   MET B   1      33.490  19.167  11.925  1.00 38.71\\nATOM    838  O   MET B   1      34.248  18.233  12.221  1.00 38.38\\nATOM    839  CB  MET B   1      31.082  18.658  12.128  1.00 40.12\\nATOM    840  CG  MET B   1      29.798  18.100  11.555  1.00 41.40\\nATOM    841  SD  MET B   1      28.557  17.765  12.812  1.00 43.20\\nATOM    842  CE  MET B   1      28.992  16.075  13.248  1.00 43.47\\nATOM    843  N   ASN B   2      33.748  20.417  12.302  1.00 38.80\\nATOM    844  CA  ASN B   2      34.965  20.698  13.046  1.00 38.55\\nATOM    845  C   ASN B   2      34.718  21.767  14.109  1.00 37.39\\nATOM    846  O   ASN B   2      33.979  22.699  13.805  1.00 35.97\\nATOM    847  CB  ASN B   2      36.040  21.342  12.176  1.00 41.36\\nATOM    848  CG  ASN B   2      36.850  20.444  11.282  1.00 42.61\\nATOM    849  OD1 ASN B   2      36.364  20.084  10.214  1.00 43.26\\nATOM    850  ND2 ASN B   2      38.062  20.147  11.746  1.00 43.89\\nATOM    851  N   VAL B   3      35.482  21.660  15.186  1.00 36.52\\nATOM    852  CA  VAL B   3      35.416  22.741  16.180  1.00 35.69\\nATOM    853  C   VAL B   3      35.942  23.975  15.445  1.00 35.45\\nATOM    854  O   VAL B   3      36.932  23.872  14.721  1.00 36.05\\nATOM    855  CB  VAL B   3      36.251  22.393  17.408  1.00 35.80\\nATOM    856  CG1 VAL B   3      36.464  23.581  18.322  1.00 35.94\\nATOM    857  CG2 VAL B   3      35.514  21.289  18.176  1.00 36.01\\nATOM    858  N   GLY B   4      35.252  25.087  15.594  1.00 35.15\\nATOM    859  CA  GLY B   4      35.681  26.309  14.915  1.00 35.79\\nATOM    860  C   GLY B   4      34.843  26.628  13.705  1.00 36.55\\nATOM    861  O   GLY B   4      34.864  27.767  13.194  1.00 37.21\\nATOM    862  N   ASP B   5      34.082  25.654  13.197  1.00 36.81\\nATOM    863  CA  ASP B   5      33.242  25.943  12.047  1.00 35.82\\nATOM    864  C   ASP B   5      32.177  26.983  12.415  1.00 35.19\\nATOM    865  O   ASP B   5      31.568  26.958  13.478  1.00 33.83\\nATOM    866  CB  ASP B   5      32.445  24.738  11.545  1.00 36.46\\nATOM    867  CG  ASP B   5      33.272  23.653  10.892  1.00 37.37\\nATOM    868  OD1 ASP B   5      34.420  23.923  10.491  1.00 38.24\\nATOM    869  OD2 ASP B   5      32.736  22.531  10.755  1.00 37.88\\nATOM    870  N   ARG B   6      31.952  27.871  11.451  1.00 35.39\\nATOM    871  CA  ARG B   6      30.839  28.809  11.592  1.00 35.65\\nATOM    872  C   ARG B   6      29.626  28.091  11.004  1.00 33.85\\nATOM    873  O   ARG B   6      29.730  27.418   9.973  1.00 33.13\\nATOM    874  CB  ARG B   6      31.123  30.119  10.862  1.00 38.91\\nATOM    875  CG  ARG B   6      32.306  30.860  11.474  1.00 42.76\\nATOM    876  CD  ARG B   6      32.611  32.127  10.684  1.00 46.77\\nATOM    877  NE  ARG B   6      31.399  32.935  10.528  1.00 50.13\\nATOM    878  CZ  ARG B   6      31.134  33.601   9.410  1.00 52.30\\nATOM    879  NH1 ARG B   6      31.971  33.530   8.389  1.00 53.38\\nATOM    880  NH2 ARG B   6      30.024  34.314   9.314  1.00 53.34\\nATOM    881  N   VAL B   7      28.501  28.176  11.691  1.00 32.59\\nATOM    882  CA  VAL B   7      27.257  27.544  11.293  1.00 32.12\\nATOM    883  C   VAL B   7      26.052  28.473  11.464  1.00 32.35\\nATOM    884  O   VAL B   7      26.048  29.406  12.255  1.00 33.57\\nATOM    885  CB  VAL B   7      26.926  26.258  12.086  1.00 32.00\\nATOM    886  CG1 VAL B   7      27.970  25.172  11.825  1.00 32.82\\nATOM    887  CG2 VAL B   7      26.801  26.521  13.576  1.00 30.91\\nATOM    888  N   ARG B   8      25.028  28.202  10.676  1.00 32.18\\nATOM    889  CA  ARG B   8      23.753  28.904  10.744  1.00 32.45\\nATOM    890  C   ARG B   8      22.711  27.885  11.213  1.00 32.21\\nATOM    891  O   ARG B   8      22.747  26.744  10.720  1.00 31.45\\nATOM    892  CB  ARG B   8      23.297  29.460   9.403  1.00 33.07\\nATOM    893  CG  ARG B   8      22.149  30.454   9.514  1.00 34.44\\nATOM    894  CD  ARG B   8      21.762  30.995   8.142  1.00 35.36\\nATOM    895  NE  ARG B   8      20.605  31.866   8.154  1.00 37.02\\nATOM    896  CZ  ARG B   8      20.561  33.180   8.290  1.00 37.52\\nATOM    897  NH1 ARG B   8      21.658  33.903   8.466  1.00 38.64\\nATOM    898  NH2 ARG B   8      19.382  33.811   8.262  1.00 38.07\\nATOM    899  N   VAL B   9      21.914  28.260  12.193  1.00 32.25\\nATOM    900  CA  VAL B   9      20.839  27.359  12.658  1.00 33.30\\nATOM    901  C   VAL B   9      19.783  27.401  11.559  1.00 34.16\\nATOM    902  O   VAL B   9      19.199  28.457  11.303  1.00 34.13\\nATOM    903  CB  VAL B   9      20.251  27.826  13.993  1.00 32.95\\nATOM    904  CG1 VAL B   9      19.158  26.888  14.482  1.00 33.07\\nATOM    905  CG2 VAL B   9      21.324  27.975  15.046  1.00 33.32\\nATOM    906  N   THR B  10      19.664  26.322  10.809  1.00 34.76\\nATOM    907  CA  THR B  10      18.747  26.301   9.667  1.00 35.36\\nATOM    908  C   THR B  10      17.425  25.670  10.024  1.00 35.72\\nATOM    909  O   THR B  10      16.429  26.071   9.412  1.00 37.66\\nATOM    910  CB  THR B  10      19.476  25.662   8.478  1.00 35.65\\nATOM    911  OG1 THR B  10      20.032  24.406   8.891  1.00 36.30\\nATOM    912  CG2 THR B  10      20.627  26.559   8.048  1.00 35.26\\nATOM    913  N   SER B  11      17.350  24.779  11.007  1.00 35.57\\nATOM    914  CA  SER B  11      16.079  24.224  11.450  1.00 36.54\\nATOM    915  C   SER B  11      15.472  25.137  12.514  1.00 36.02\\nATOM    916  O   SER B  11      16.181  25.950  13.109  1.00 36.35\\nATOM    917  CB  SER B  11      16.246  22.824  12.071  1.00 37.54\\nATOM    918  OG  SER B  11      16.873  21.948  11.156  1.00 38.30\\nATOM    919  N   SER B  12      14.177  24.993  12.760  1.00 36.68\\nATOM    920  CA  SER B  12      13.550  25.752  13.852  1.00 36.13\\nATOM    921  C   SER B  12      13.914  25.050  15.157  1.00 35.66\\nATOM    922  O   SER B  12      13.713  23.836  15.309  1.00 35.76\\nATOM    923  CB  SER B  12      12.031  25.762  13.681  1.00 36.71\\nATOM    924  OG  SER B  12      11.386  26.249  14.846  1.00 36.87\\nATOM    925  N   VAL B  13      14.559  25.775  16.072  1.00 34.82\\nATOM    926  CA  VAL B  13      14.987  25.222  17.356  1.00 34.26\\nATOM    927  C   VAL B  13      14.522  26.192  18.442  1.00 33.58\\nATOM    928  O   VAL B  13      15.109  27.282  18.535  1.00 33.25\\nATOM    929  CB  VAL B  13      16.509  25.030  17.415  1.00 34.50\\nATOM    930  CG1 VAL B  13      16.972  24.560  18.793  1.00 34.64\\nATOM    931  CG2 VAL B  13      17.036  24.038  16.380  1.00 35.01\\nATOM    932  N   VAL B  14      13.514  25.819  19.211  1.00 33.19\\nATOM    933  CA  VAL B  14      12.964  26.695  20.251  1.00 33.29\\nATOM    934  C   VAL B  14      13.610  26.405  21.594  1.00 33.39\\nATOM    935  O   VAL B  14      13.564  25.277  22.093  1.00 33.41\\nATOM    936  CB  VAL B  14      11.438  26.550  20.303  1.00 34.23\\nATOM    937  CG1 VAL B  14      10.829  27.353  21.445  1.00 34.39\\nATOM    938  CG2 VAL B  14      10.797  26.971  18.983  1.00 35.33\\nATOM    939  N   VAL B  15      14.264  27.402  22.197  1.00 32.85\\nATOM    940  CA  VAL B  15      14.972  27.228  23.449  1.00 32.12\\nATOM    941  C   VAL B  15      14.476  28.199  24.532  1.00 32.65\\nATOM    942  O   VAL B  15      13.797  29.177  24.221  1.00 33.04\\nATOM    943  CB  VAL B  15      16.497  27.405  23.361  1.00 32.06\\nATOM    944  CG1 VAL B  15      17.109  26.441  22.362  1.00 31.55\\nATOM    945  CG2 VAL B  15      16.858  28.844  23.030  1.00 32.22\\nATOM    946  N   TYR B  16      14.806  27.851  25.770  1.00 32.54\\nATOM    947  CA  TYR B  16      14.360  28.587  26.947  1.00 32.86\\nATOM    948  C   TYR B  16      15.470  29.152  27.804  1.00 32.80\\nATOM    949  O   TYR B  16      15.186  29.786  28.839  1.00 34.13\\nATOM    950  CB  TYR B  16      13.452  27.671  27.831  1.00 33.39\\nATOM    951  CG  TYR B  16      12.198  27.283  27.079  1.00 33.90\\nATOM    952  CD1 TYR B  16      12.167  26.178  26.228  1.00 34.41\\nATOM    953  CD2 TYR B  16      11.058  28.055  27.163  1.00 34.94\\nATOM    954  CE1 TYR B  16      11.045  25.850  25.500  1.00 34.65\\nATOM    955  CE2 TYR B  16       9.923  27.737  26.453  1.00 35.16\\nATOM    956  CZ  TYR B  16       9.917  26.642  25.624  1.00 35.95\\nATOM    957  OH  TYR B  16       8.781  26.327  24.929  1.00 37.61\\nATOM    958  N   HIS B  17      16.728  29.037  27.413  1.00 32.90\\nATOM    959  CA  HIS B  17      17.844  29.532  28.194  1.00 34.00\\nATOM    960  C   HIS B  17      18.612  30.687  27.571  1.00 34.88\\nATOM    961  O   HIS B  17      19.726  30.987  28.034  1.00 35.71\\nATOM    962  CB  HIS B  17      18.828  28.382  28.470  1.00 33.56\\nATOM    963  CG  HIS B  17      19.514  27.897  27.235  1.00 32.96\\nATOM    964  ND1 HIS B  17      18.820  27.527  26.108  1.00 33.02\\nATOM    965  CD2 HIS B  17      20.836  27.703  26.955  1.00 33.21\\nATOM    966  CE1 HIS B  17      19.674  27.125  25.189  1.00 32.87\\nATOM    967  NE2 HIS B  17      20.900  27.213  25.681  1.00 32.59\\nATOM    968  N   HIS B  18      18.081  31.331  26.548  1.00 35.46\\nATOM    969  CA  HIS B  18      18.806  32.471  25.954  1.00 36.57\\nATOM    970  C   HIS B  18      18.824  33.602  26.964  1.00 37.64\\nATOM    971  O   HIS B  18      17.805  33.911  27.575  1.00 37.43\\nATOM    972  CB  HIS B  18      18.082  32.883  24.664  1.00 36.74\\nATOM    973  CG  HIS B  18      18.987  33.812  23.912  1.00 36.99\\nATOM    974  ND1 HIS B  18      19.094  35.150  24.256  1.00 37.40\\nATOM    975  CD2 HIS B  18      19.851  33.599  22.903  1.00 37.31\\nATOM    976  CE1 HIS B  18      19.987  35.709  23.460  1.00 37.74\\nATOM    977  NE2 HIS B  18      20.458  34.804  22.620  1.00 37.96\\nATOM    978  N   PRO B  19      19.949  34.258  27.185  1.00 39.05\\nATOM    979  CA  PRO B  19      20.088  35.328  28.161  1.00 39.78\\nATOM    980  C   PRO B  19      19.177  36.517  27.933  1.00 40.67\\nATOM    981  O   PRO B  19      18.874  37.222  28.912  1.00 41.78\\nATOM    982  CB  PRO B  19      21.568  35.758  28.162  1.00 39.99\\nATOM    983  CG  PRO B  19      22.054  35.190  26.863  1.00 40.06\\nATOM    984  CD  PRO B  19      21.216  33.963  26.523  1.00 39.36\\nATOM    985  N   GLU B  20      18.687  36.761  26.734  1.00 41.08\\nATOM    986  CA  GLU B  20      17.766  37.849  26.462  1.00 41.60\\nATOM    987  C   GLU B  20      16.314  37.399  26.565  1.00 40.34\\nATOM    988  O   GLU B  20      15.409  38.169  26.253  1.00 39.80\\nATOM    989  CB  GLU B  20      17.914  38.389  25.049  1.00 44.40\\nATOM    990  CG  GLU B  20      19.129  39.220  24.703  1.00 47.19\\nATOM    991  CD  GLU B  20      19.058  39.626  23.241  1.00 49.70\\nATOM    992  OE1 GLU B  20      18.379  40.645  22.969  1.00 51.48\\nATOM    993  OE2 GLU B  20      19.642  38.945  22.378  1.00 50.42\\nATOM    994  N   HIS B  21      16.047  36.107  26.686  1.00 38.73\\nATOM    995  CA  HIS B  21      14.703  35.534  26.692  1.00 38.86\\nATOM    996  C   HIS B  21      14.635  34.452  27.765  1.00 38.53\\nATOM    997  O   HIS B  21      14.184  33.320  27.565  1.00 38.51\\nATOM    998  CB  HIS B  21      14.393  34.931  25.307  1.00 38.93\\nATOM    999  CG  HIS B  21      14.640  35.881  24.175  1.00 39.56\\nATOM   1000  ND1 HIS B  21      13.762  36.896  23.854  1.00 40.20\\nATOM   1001  CD2 HIS B  21      15.706  36.043  23.359  1.00 39.55\\nATOM   1002  CE1 HIS B  21      14.261  37.613  22.863  1.00 40.03\\nATOM   1003  NE2 HIS B  21      15.442  37.121  22.542  1.00 39.92\\nATOM   1004  N   LYS B  22      15.218  34.773  28.930  1.00 39.01\\nATOM   1005  CA  LYS B  22      15.308  33.781  29.995  1.00 39.26\\nATOM   1006  C   LYS B  22      13.938  33.203  30.312  1.00 39.73\\nATOM   1007  O   LYS B  22      12.977  33.941  30.504  1.00 40.09\\nATOM   1008  CB  LYS B  22      15.912  34.362  31.264  1.00 40.65\\nATOM   1009  N   LYS B  23      13.822  31.877  30.344  1.00 40.03\\nATOM   1010  CA  LYS B  23      12.593  31.186  30.662  1.00 40.58\\nATOM   1011  C   LYS B  23      11.485  31.294  29.638  1.00 40.03\\nATOM   1012  O   LYS B  23      10.392  30.777  29.915  1.00 41.14\\nATOM   1013  CB  LYS B  23      12.056  31.674  32.032  1.00 42.68\\nATOM   1014  CG  LYS B  23      13.010  31.403  33.178  1.00 44.97\\nATOM   1015  CD  LYS B  23      12.445  31.739  34.549  1.00 47.33\\nATOM   1016  CE  LYS B  23      13.591  31.827  35.543  1.00 48.75\\nATOM   1017  NZ  LYS B  23      13.300  31.271  36.891  1.00 50.96\\nATOM   1018  N   THR B  24      11.669  31.956  28.506  1.00 38.98\\nATOM   1019  CA  THR B  24      10.627  32.077  27.496  1.00 38.18\\nATOM   1020  C   THR B  24      11.112  31.511  26.165  1.00 36.47\\nATOM   1021  O   THR B  24      12.307  31.489  25.874  1.00 35.90\\nATOM   1022  CB  THR B  24      10.116  33.512  27.304  1.00 40.14\\nATOM   1023  OG1 THR B  24      11.183  34.353  26.873  1.00 41.87\\nATOM   1024  CG2 THR B  24       9.565  34.057  28.614  1.00 40.61\\nATOM   1025  N   ALA B  25      10.162  31.005  25.388  1.00 35.01\\nATOM   1026  CA  ALA B  25      10.455  30.374  24.107  1.00 34.11\\nATOM   1027  C   ALA B  25      11.021  31.325  23.071  1.00 34.30\\nATOM   1028  O   ALA B  25      10.480  32.388  22.774  1.00 34.55\\nATOM   1029  CB  ALA B  25       9.178  29.697  23.618  1.00 34.27\\nATOM   1030  N   PHE B  26      12.165  30.960  22.506  1.00 34.36\\nATOM   1031  CA  PHE B  26      12.883  31.753  21.530  1.00 34.50\\nATOM   1032  C   PHE B  26      13.475  30.839  20.455  1.00 33.98\\nATOM   1033  O   PHE B  26      14.238  29.924  20.807  1.00 33.59\\nATOM   1034  CB  PHE B  26      13.987  32.567  22.203  1.00 36.21\\nATOM   1035  CG  PHE B  26      14.783  33.404  21.243  1.00 37.42\\nATOM   1036  CD1 PHE B  26      14.168  34.442  20.558  1.00 38.42\\nATOM   1037  CD2 PHE B  26      16.121  33.155  21.026  1.00 37.70\\nATOM   1038  CE1 PHE B  26      14.878  35.209  19.656  1.00 38.57\\nATOM   1039  CE2 PHE B  26      16.842  33.932  20.139  1.00 38.12\\nATOM   1040  CZ  PHE B  26      16.217  34.954  19.446  1.00 38.80\\nATOM   1041  N   ASP B  27      13.118  31.117  19.219  1.00 32.93\\nATOM   1042  CA  ASP B  27      13.594  30.301  18.096  1.00 33.30\\nATOM   1043  C   ASP B  27      14.962  30.831  17.673  1.00 34.23\\nATOM   1044  O   ASP B  27      15.117  32.020  17.397  1.00 35.64\\nATOM   1045  CB  ASP B  27      12.626  30.309  16.930  1.00 33.76\\nATOM   1046  CG  ASP B  27      12.696  29.123  16.002  1.00 34.51\\nATOM   1047  OD1 ASP B  27      13.822  28.621  15.792  1.00 34.16\\nATOM   1048  OD2 ASP B  27      11.627  28.694  15.504  1.00 35.70\\nATOM   1049  N   LEU B  28      15.912  29.896  17.594  1.00 32.36\\nATOM   1050  CA  LEU B  28      17.272  30.207  17.201  1.00 32.56\\nATOM   1051  C   LEU B  28      17.464  30.163  15.691  1.00 33.68\\nATOM   1052  O   LEU B  28      18.546  30.523  15.232  1.00 34.57\\nATOM   1053  CB  LEU B  28      18.233  29.187  17.823  1.00 32.56\\nATOM   1054  CG  LEU B  28      18.219  29.145  19.348  1.00 32.68\\nATOM   1055  CD1 LEU B  28      19.180  28.059  19.819  1.00 32.68\\nATOM   1056  CD2 LEU B  28      18.627  30.484  19.958  1.00 32.42\\nATOM   1057  N   GLN B  29      16.479  29.668  14.950  1.00 34.57\\nATOM   1058  CA  GLN B  29      16.608  29.625  13.504  1.00 35.14\\nATOM   1059  C   GLN B  29      17.095  30.949  12.933  1.00 35.76\\nATOM   1060  O   GLN B  29      16.566  32.034  13.212  1.00 36.26\\nATOM   1061  CB  GLN B  29      15.267  29.240  12.876  1.00 35.54\\nATOM   1062  CG  GLN B  29      15.336  29.080  11.359  1.00 36.36\\nATOM   1063  CD  GLN B  29      14.021  28.523  10.852  1.00 38.01\\nATOM   1064  OE1 GLN B  29      12.994  29.159  11.097  1.00 39.06\\nATOM   1065  NE2 GLN B  29      14.052  27.393  10.164  1.00 38.35\\nATOM   1066  N   GLY B  30      18.139  30.874  12.115  1.00 36.48\\nATOM   1067  CA  GLY B  30      18.715  32.047  11.471  1.00 36.17\\nATOM   1068  C   GLY B  30      19.949  32.578  12.176  1.00 36.37\\nATOM   1069  O   GLY B  30      20.804  33.243  11.572  1.00 36.58\\nATOM   1070  N   MET B  31      20.086  32.266  13.463  1.00 35.12\\nATOM   1071  CA  MET B  31      21.255  32.711  14.209  1.00 35.43\\nATOM   1072  C   MET B  31      22.500  32.011  13.701  1.00 35.24\\nATOM   1073  O   MET B  31      22.442  30.880  13.221  1.00 35.34\\nATOM   1074  CB  MET B  31      21.073  32.462  15.704  1.00 36.46\\nATOM   1075  CG  MET B  31      20.133  33.509  16.292  1.00 37.62\\nATOM   1076  SD  MET B  31      19.714  33.164  17.996  1.00 39.23\\nATOM   1077  CE  MET B  31      21.325  33.114  18.768  1.00 39.71\\nATOM   1078  N   GLU B  32      23.639  32.694  13.804  1.00 35.79\\nATOM   1079  CA  GLU B  32      24.920  32.144  13.387  1.00 36.24\\nATOM   1080  C   GLU B  32      25.905  32.125  14.547  1.00 35.63\\nATOM   1081  O   GLU B  32      25.970  33.051  15.356  1.00 36.05\\nATOM   1082  CB  GLU B  32      25.513  32.950  12.222  1.00 38.52\\nATOM   1083  CG  GLU B  32      24.559  32.955  11.039  1.00 41.48\\nATOM   1084  CD  GLU B  32      25.051  33.706   9.831  1.00 43.27\\nATOM   1085  OE1 GLU B  32      25.994  34.508   9.979  1.00 44.70\\nATOM   1086  OE2 GLU B  32      24.480  33.450   8.752  1.00 45.04\\nATOM   1087  N   GLY B  33      26.629  31.012  14.687  1.00 34.73\\nATOM   1088  CA  GLY B  33      27.583  30.884  15.777  1.00 33.40\\nATOM   1089  C   GLY B  33      28.763  30.035  15.331  1.00 32.82\\nATOM   1090  O   GLY B  33      28.985  29.864  14.127  1.00 34.25\\nATOM   1091  N   GLU B  34      29.504  29.502  16.285  1.00 32.45\\nATOM   1092  CA  GLU B  34      30.672  28.683  15.986  1.00 32.68\\nATOM   1093  C   GLU B  34      30.609  27.367  16.770  1.00 32.58\\nATOM   1094  O   GLU B  34      30.184  27.414  17.908  1.00 33.14\\nATOM   1095  CB  GLU B  34      31.923  29.439  16.401  1.00 34.50\\nATOM   1096  N   VAL B  35      30.983  26.279  16.099  1.00 31.76\\nATOM   1097  CA  VAL B  35      30.971  24.982  16.772  1.00 31.91\\nATOM   1098  C   VAL B  35      32.081  25.007  17.820  1.00 32.45\\nATOM   1099  O   VAL B  35      33.243  25.288  17.511  1.00 32.99\\nATOM   1100  CB  VAL B  35      31.188  23.835  15.783  1.00 32.36\\nATOM   1101  CG1 VAL B  35      31.275  22.500  16.517  1.00 32.33\\nATOM   1102  CG2 VAL B  35      30.084  23.804  14.737  1.00 33.05\\nATOM   1103  N   ALA B  36      31.695  24.670  19.037  1.00 33.24\\nATOM   1104  CA  ALA B  36      32.621  24.647  20.159  1.00 33.70\\nATOM   1105  C   ALA B  36      33.030  23.219  20.505  1.00 35.05\\nATOM   1106  O   ALA B  36      34.126  23.011  21.042  1.00 36.04\\nATOM   1107  CB  ALA B  36      31.992  25.309  21.382  1.00 34.08\\nATOM   1108  N   ALA B  37      32.158  22.276  20.176  1.00 34.44\\nATOM   1109  CA  ALA B  37      32.458  20.877  20.477  1.00 34.95\\nATOM   1110  C   ALA B  37      31.545  19.936  19.713  1.00 35.16\\nATOM   1111  O   ALA B  37      30.463  20.335  19.291  1.00 34.85\\nATOM   1112  CB  ALA B  37      32.230  20.663  21.968  1.00 35.93\\nATOM   1113  N   VAL B  38      32.001  18.704  19.514  1.00 35.36\\nATOM   1114  CA  VAL B  38      31.145  17.674  18.913  1.00 35.85\\nATOM   1115  C   VAL B  38      31.282  16.503  19.913  1.00 36.83\\nATOM   1116  O   VAL B  38      32.353  15.924  19.992  1.00 37.29\\nATOM   1117  CB  VAL B  38      31.464  17.219  17.509  1.00 35.54\\nATOM   1118  CG1 VAL B  38      30.518  16.125  17.017  1.00 35.93\\nATOM   1119  CG2 VAL B  38      31.418  18.359  16.493  1.00 35.74\\nATOM   1120  N   LEU B  39      30.246  16.298  20.709  1.00 37.82\\nATOM   1121  CA  LEU B  39      30.249  15.261  21.724  1.00 39.67\\nATOM   1122  C   LEU B  39      30.050  13.846  21.205  1.00 40.92\\nATOM   1123  O   LEU B  39      28.913  13.492  20.872  1.00 41.70\\nATOM   1124  CB  LEU B  39      29.089  15.538  22.706  1.00 40.41\\nATOM   1125  CG  LEU B  39      29.149  16.918  23.374  1.00 40.92\\nATOM   1126  CD1 LEU B  39      27.992  17.081  24.345  1.00 41.74\\nATOM   1127  CD2 LEU B  39      30.492  17.127  24.051  1.00 41.19\\nATOM   1128  N   THR B  40      31.085  13.017  21.185  1.00 41.65\\nATOM   1129  CA  THR B  40      30.930  11.628  20.747  1.00 41.31\\nATOM   1130  C   THR B  40      31.508  10.717  21.836  1.00 42.96\\nATOM   1131  O   THR B  40      31.234   9.513  21.848  1.00 42.92\\nATOM   1132  CB  THR B  40      31.551  11.252  19.405  1.00 40.88\\nATOM   1133  OG1 THR B  40      32.985  11.350  19.485  1.00 40.71\\nATOM   1134  CG2 THR B  40      31.051  12.076  18.229  1.00 39.72\\nATOM   1135  N   GLU B  41      32.278  11.298  22.750  1.00 44.25\\nATOM   1136  CA  GLU B  41      32.867  10.523  23.829  1.00 46.06\\nATOM   1137  C   GLU B  41      33.405  11.365  24.971  1.00 48.18\\nATOM   1138  O   GLU B  41      33.630  12.572  24.876  1.00 47.21\\nATOM   1139  N   TRP B  42      33.565  10.695  26.107  1.00 50.63\\nATOM   1140  CA  TRP B  42      34.121  11.319  27.300  1.00 53.52\\nATOM   1141  C   TRP B  42      35.359  10.490  27.658  1.00 54.19\\nATOM   1142  O   TRP B  42      35.246   9.311  27.981  1.00 54.08\\nATOM   1143  CB  TRP B  42      33.165  11.407  28.476  1.00 56.09\\nATOM   1144  CG  TRP B  42      33.726  12.288  29.554  1.00 58.32\\nATOM   1145  CD1 TRP B  42      33.691  13.653  29.588  1.00 58.84\\nATOM   1146  CD2 TRP B  42      34.421  11.869  30.729  1.00 59.24\\nATOM   1147  NE1 TRP B  42      34.313  14.109  30.722  1.00 59.65\\nATOM   1148  CE2 TRP B  42      34.773  13.034  31.437  1.00 59.78\\nATOM   1149  CE3 TRP B  42      34.771  10.624  31.255  1.00 59.89\\nATOM   1150  CZ2 TRP B  42      35.459  12.993  32.649  1.00 60.34\\nATOM   1151  CZ3 TRP B  42      35.455  10.580  32.455  1.00 60.52\\nATOM   1152  CH2 TRP B  42      35.788  11.755  33.137  1.00 60.30\\nATOM   1153  N   GLN B  43      36.523  11.086  27.457  1.00 54.84\\nATOM   1154  CA  GLN B  43      37.793  10.412  27.675  1.00 55.54\\nATOM   1155  C   GLN B  43      37.821   9.026  27.046  1.00 55.15\\nATOM   1156  O   GLN B  43      38.137   8.043  27.727  1.00 54.77\\nATOM   1157  CB  GLN B  43      38.137  10.323  29.160  1.00 57.29\\nATOM   1158  CG  GLN B  43      38.170  11.655  29.880  1.00 59.54\\nATOM   1159  CD  GLN B  43      38.762  11.596  31.268  1.00 60.88\\nATOM   1160  OE1 GLN B  43      39.275  10.570  31.717  1.00 61.56\\nATOM   1161  NE2 GLN B  43      38.709  12.719  31.982  1.00 61.23\\nATOM   1162  N   GLY B  44      37.572   8.921  25.753  1.00 54.33\\nATOM   1163  CA  GLY B  44      37.624   7.684  25.011  1.00 54.54\\nATOM   1164  C   GLY B  44      36.451   6.739  25.142  1.00 54.34\\nATOM   1165  O   GLY B  44      36.410   5.733  24.423  1.00 55.12\\nATOM   1166  N   ARG B  45      35.514   7.024  26.023  1.00 53.98\\nATOM   1167  CA  ARG B  45      34.350   6.183  26.250  1.00 53.35\\nATOM   1168  C   ARG B  45      33.147   6.861  25.598  1.00 51.39\\nATOM   1169  O   ARG B  45      32.700   7.903  26.067  1.00 50.69\\nATOM   1170  CB  ARG B  45      34.116   6.033  27.747  1.00 54.88\\nATOM   1171  CG  ARG B  45      35.344   5.931  28.644  1.00 56.17\\nATOM   1172  CD  ARG B  45      34.910   5.600  30.052  1.00 57.26\\nATOM   1173  NE  ARG B  45      35.649   6.209  31.140  1.00 58.38\\nATOM   1174  CZ  ARG B  45      35.247   6.118  32.408  1.00 59.27\\nATOM   1175  NH1 ARG B  45      34.141   5.452  32.710  1.00 58.60\\nATOM   1176  NH2 ARG B  45      35.965   6.699  33.360  1.00 59.49\\nATOM   1177  N   PRO B  46      32.655   6.278  24.533  1.00 49.73\\nATOM   1178  CA  PRO B  46      31.508   6.807  23.812  1.00 48.23\\nATOM   1179  C   PRO B  46      30.375   7.158  24.760  1.00 46.31\\nATOM   1180  O   PRO B  46      30.066   6.452  25.718  1.00 45.65\\nATOM   1181  CB  PRO B  46      31.115   5.749  22.772  1.00 48.94\\nATOM   1182  CG  PRO B  46      32.426   5.009  22.599  1.00 49.55\\nATOM   1183  CD  PRO B  46      33.172   5.057  23.915  1.00 50.03\\nATOM   1184  N   ILE B  47      29.760   8.316  24.507  1.00 43.52\\nATOM   1185  CA  ILE B  47      28.626   8.799  25.281  1.00 41.84\\nATOM   1186  C   ILE B  47      27.461   9.005  24.307  1.00 39.86\\nATOM   1187  O   ILE B  47      27.681   9.044  23.100  1.00 39.89\\nATOM   1188  CB  ILE B  47      28.889  10.068  26.097  1.00 42.52\\nATOM   1189  CG1 ILE B  47      29.767  11.018  25.276  1.00 43.38\\nATOM   1190  CG2 ILE B  47      29.565   9.709  27.408  1.00 43.70\\nATOM   1191  CD1 ILE B  47      29.400  12.473  25.421  1.00 44.48\\nATOM   1192  N   SER B  48      26.259   9.096  24.851  1.00 38.35\\nATOM   1193  CA  SER B  48      25.054   9.148  24.053  1.00 37.04\\nATOM   1194  C   SER B  48      24.320  10.472  23.967  1.00 36.26\\nATOM   1195  O   SER B  48      23.136  10.429  23.648  1.00 36.42\\nATOM   1196  CB  SER B  48      24.096   8.047  24.562  1.00 36.40\\nATOM   1197  OG  SER B  48      23.634   8.284  25.872  1.00 35.60\\nATOM   1198  N   ALA B  49      25.005  11.594  24.148  1.00 35.42\\nATOM   1199  CA  ALA B  49      24.316  12.897  23.983  1.00 34.41\\nATOM   1200  C   ALA B  49      23.587  12.912  22.652  1.00 32.83\\nATOM   1201  O   ALA B  49      24.206  12.609  21.626  1.00 32.50\\nATOM   1202  CB  ALA B  49      25.374  13.976  24.087  1.00 35.23\\nATOM   1203  N   ASN B  50      22.289  13.295  22.658  1.00 31.57\\nATOM   1204  CA  ASN B  50      21.559  13.293  21.390  1.00 31.95\\nATOM   1205  C   ASN B  50      21.421  14.671  20.747  1.00 31.54\\nATOM   1206  O   ASN B  50      20.815  14.796  19.704  1.00 32.32\\nATOM   1207  CB  ASN B  50      20.225  12.570  21.523  1.00 33.36\\nATOM   1208  CG  ASN B  50      19.215  13.319  22.365  1.00 34.52\\nATOM   1209  OD1 ASN B  50      19.531  14.374  22.898  1.00 35.07\\nATOM   1210  ND2 ASN B  50      18.006  12.783  22.506  1.00 36.02\\nATOM   1211  N   LEU B  51      22.124  15.649  21.310  1.00 30.39\\nATOM   1212  CA  LEU B  51      22.279  16.998  20.740  1.00 30.55\\nATOM   1213  C   LEU B  51      23.768  17.278  20.895  1.00 31.29\\nATOM   1214  O   LEU B  51      24.199  18.049  21.755  1.00 31.22\\nATOM   1215  CB  LEU B  51      21.421  18.046  21.442  1.00 30.42\\nATOM   1216  CG  LEU B  51      19.912  17.801  21.524  1.00 30.88\\nATOM   1217  CD1 LEU B  51      19.219  18.868  22.385  1.00 31.06\\nATOM   1218  CD2 LEU B  51      19.257  17.729  20.157  1.00 30.69\\nATOM   1219  N   PRO B  52      24.587  16.653  20.053  1.00 31.46\\nATOM   1220  CA  PRO B  52      26.017  16.605  20.224  1.00 32.64\\nATOM   1221  C   PRO B  52      26.823  17.783  19.753  1.00 33.35\\nATOM   1222  O   PRO B  52      27.972  17.966  20.192  1.00 35.06\\nATOM   1223  CB  PRO B  52      26.473  15.310  19.474  1.00 32.54\\nATOM   1224  CG  PRO B  52      25.456  15.273  18.367  1.00 32.42\\nATOM   1225  CD  PRO B  52      24.158  15.730  19.005  1.00 31.84\\nATOM   1226  N   VAL B  53      26.189  18.626  18.943  1.00 32.75\\nATOM   1227  CA  VAL B  53      26.912  19.768  18.389  1.00 32.00\\nATOM   1228  C   VAL B  53      26.669  21.001  19.254  1.00 31.51\\nATOM   1229  O   VAL B  53      25.565  21.538  19.267  1.00 32.07\\nATOM   1230  CB  VAL B  53      26.466  20.036  16.949  1.00 32.48\\nATOM   1231  CG1 VAL B  53      27.280  21.202  16.393  1.00 32.67\\nATOM   1232  CG2 VAL B  53      26.636  18.794  16.080  1.00 33.03\\nATOM   1233  N   LEU B  54      27.694  21.422  19.992  1.00 30.68\\nATOM   1234  CA  LEU B  54      27.570  22.565  20.886  1.00 30.84\\nATOM   1235  C   LEU B  54      28.029  23.810  20.125  1.00 31.16\\nATOM   1236  O   LEU B  54      29.108  23.810  19.558  1.00 31.38\\nATOM   1237  CB  LEU B  54      28.427  22.386  22.145  1.00 32.48\\nATOM   1238  CG  LEU B  54      28.515  23.590  23.066  1.00 33.57\\nATOM   1239  CD1 LEU B  54      27.163  23.964  23.661  1.00 34.22\\nATOM   1240  CD2 LEU B  54      29.550  23.338  24.159  1.00 34.48\\nATOM   1241  N   VAL B  55      27.126  24.780  20.025  1.00 31.27\\nATOM   1242  CA  VAL B  55      27.399  25.987  19.242  1.00 31.91\\nATOM   1243  C   VAL B  55      27.378  27.201  20.163  1.00 32.69\\nATOM   1244  O   VAL B  55      26.461  27.409  20.953  1.00 32.43\\nATOM   1245  CB  VAL B  55      26.406  26.156  18.093  1.00 32.34\\nATOM   1246  CG1 VAL B  55      26.657  27.468  17.326  1.00 32.95\\nATOM   1247  CG2 VAL B  55      26.504  25.000  17.102  1.00 32.27\\nATOM   1248  N   LYS B  56      28.433  28.003  20.044  1.00 33.45\\nATOM   1249  CA  LYS B  56      28.539  29.234  20.818  1.00 34.78\\nATOM   1250  C   LYS B  56      28.134  30.430  19.951  1.00 34.51\\nATOM   1251  O   LYS B  56      28.626  30.565  18.836  1.00 34.75\\nATOM   1252  CB  LYS B  56      29.962  29.423  21.326  1.00 36.96\\nATOM   1253  CG  LYS B  56      30.282  28.383  22.396  1.00 39.05\\nATOM   1254  CD  LYS B  56      31.436  28.863  23.263  1.00 41.24\\nATOM   1255  CE  LYS B  56      31.984  27.678  24.056  1.00 42.55\\nATOM   1256  NZ  LYS B  56      30.912  27.072  24.886  1.00 44.48\\nATOM   1257  N   PHE B  57      27.286  31.254  20.535  1.00 34.05\\nATOM   1258  CA  PHE B  57      26.758  32.458  19.923  1.00 35.03\\nATOM   1259  C   PHE B  57      27.161  33.704  20.709  1.00 36.60\\nATOM   1260  O   PHE B  57      27.812  33.607  21.743  1.00 37.14\\nATOM   1261  CB  PHE B  57      25.226  32.380  19.907  1.00 34.33\\nATOM   1262  CG  PHE B  57      24.641  31.210  19.155  1.00 34.53\\nATOM   1263  CD1 PHE B  57      24.411  30.026  19.839  1.00 34.27\\nATOM   1264  CD2 PHE B  57      24.336  31.270  17.817  1.00 35.22\\nATOM   1265  CE1 PHE B  57      23.860  28.946  19.171  1.00 34.14\\nATOM   1266  CE2 PHE B  57      23.801  30.196  17.138  1.00 35.21\\nATOM   1267  CZ  PHE B  57      23.561  29.016  17.836  1.00 34.42\\nATOM   1268  N   GLU B  58      26.797  34.859  20.156  1.00 38.86\\nATOM   1269  CA  GLU B  58      27.083  36.118  20.842  1.00 40.34\\nATOM   1270  C   GLU B  58      26.284  36.201  22.130  1.00 42.55\\nATOM   1271  O   GLU B  58      25.277  35.525  22.354  1.00 42.12\\nATOM   1272  CB  GLU B  58      26.740  37.291  19.932  1.00 41.11\\nATOM   1273  N   GLN B  59      26.707  37.124  22.995  1.00 44.20\\nATOM   1274  CA  GLN B  59      26.059  37.392  24.270  1.00 45.51\\nATOM   1275  C   GLN B  59      26.225  36.253  25.262  1.00 44.41\\nATOM   1276  O   GLN B  59      25.323  35.961  26.059  1.00 44.22\\nATOM   1277  CB  GLN B  59      24.575  37.685  24.073  1.00 48.11\\nATOM   1278  CG  GLN B  59      24.266  38.874  23.175  1.00 51.79\\nATOM   1279  CD  GLN B  59      22.774  39.018  22.964  1.00 53.42\\nATOM   1280  OE1 GLN B  59      21.985  38.457  23.721  1.00 54.66\\nATOM   1281  NE2 GLN B  59      22.369  39.773  21.953  1.00 55.15\\nATOM   1282  N   ARG B  60      27.389  35.610  25.245  1.00 43.25\\nATOM   1283  CA  ARG B  60      27.691  34.514  26.151  1.00 42.03\\nATOM   1284  C   ARG B  60      26.555  33.488  26.203  1.00 40.99\\nATOM   1285  O   ARG B  60      26.105  33.094  27.280  1.00 41.11\\nATOM   1286  CB  ARG B  60      28.000  35.090  27.524  1.00 43.38\\nATOM   1287  N   PHE B  61      26.151  33.027  25.027  1.00 38.32\\nATOM   1288  CA  PHE B  61      25.062  32.077  24.882  1.00 36.44\\nATOM   1289  C   PHE B  61      25.531  30.852  24.097  1.00 35.36\\nATOM   1290  O   PHE B  61      26.246  31.048  23.125  1.00 34.41\\nATOM   1291  CB  PHE B  61      23.896  32.745  24.127  1.00 35.74\\nATOM   1292  CG  PHE B  61      22.817  31.764  23.755  1.00 34.91\\nATOM   1293  CD1 PHE B  61      22.072  31.149  24.748  1.00 34.71\\nATOM   1294  CD2 PHE B  61      22.571  31.433  22.439  1.00 34.89\\nATOM   1295  CE1 PHE B  61      21.083  30.238  24.419  1.00 33.92\\nATOM   1296  CE2 PHE B  61      21.580  30.515  22.113  1.00 34.66\\nATOM   1297  CZ  PHE B  61      20.846  29.916  23.114  1.00 34.15\\nATOM   1298  N   LYS B  62      25.145  29.665  24.530  1.00 34.88\\nATOM   1299  CA  LYS B  62      25.480  28.456  23.777  1.00 33.43\\nATOM   1300  C   LYS B  62      24.256  27.542  23.794  1.00 32.48\\nATOM   1301  O   LYS B  62      23.428  27.583  24.703  1.00 32.11\\nATOM   1302  CB  LYS B  62      26.700  27.739  24.340  1.00 33.98\\nATOM   1303  CG  LYS B  62      26.556  27.181  25.744  1.00 35.45\\nATOM   1304  CD  LYS B  62      27.828  26.428  26.112  1.00 37.09\\nATOM   1305  CE  LYS B  62      27.601  25.446  27.242  1.00 37.89\\nATOM   1306  NZ  LYS B  62      27.106  26.131  28.472  1.00 38.73\\nATOM   1307  N   ALA B  63      24.155  26.658  22.814  1.00 32.02\\nATOM   1308  CA  ALA B  63      23.039  25.710  22.778  1.00 31.80\\nATOM   1309  C   ALA B  63      23.511  24.466  22.022  1.00 30.93\\nATOM   1310  O   ALA B  63      24.477  24.491  21.276  1.00 30.61\\nATOM   1311  CB  ALA B  63      21.770  26.281  22.192  1.00 31.93\\nATOM   1312  N   HIS B  64      22.837  23.347  22.282  1.00 30.48\\nATOM   1313  CA  HIS B  64      23.203  22.072  21.676  1.00 30.15\\nATOM   1314  C   HIS B  64      22.258  21.677  20.550  1.00 29.77\\nATOM   1315  O   HIS B  64      21.067  21.951  20.582  1.00 28.92\\nATOM   1316  CB  HIS B  64      23.086  20.965  22.722  1.00 31.63\\nATOM   1317  CG  HIS B  64      24.012  21.060  23.886  1.00 32.61\\nATOM   1318  ND1 HIS B  64      23.926  21.962  24.908  1.00 32.78\\nATOM   1319  CD2 HIS B  64      25.085  20.266  24.150  1.00 33.63\\nATOM   1320  CE1 HIS B  64      24.905  21.732  25.753  1.00 33.38\\nATOM   1321  NE2 HIS B  64      25.644  20.726  25.306  1.00 33.76\\nATOM   1322  N   PHE B  65      22.789  21.068  19.486  1.00 29.84\\nATOM   1323  CA  PHE B  65      22.033  20.707  18.311  1.00 30.74\\nATOM   1324  C   PHE B  65      22.379  19.323  17.752  1.00 31.56\\nATOM   1325  O   PHE B  65      23.479  18.820  17.971  1.00 31.70\\nATOM   1326  CB  PHE B  65      22.443  21.654  17.144  1.00 30.95\\nATOM   1327  CG  PHE B  65      22.124  23.096  17.466  1.00 30.77\\nATOM   1328  CD1 PHE B  65      23.015  23.905  18.140  1.00 30.70\\nATOM   1329  CD2 PHE B  65      20.875  23.593  17.120  1.00 31.37\\nATOM   1330  CE1 PHE B  65      22.655  25.202  18.471  1.00 30.37\\nATOM   1331  CE2 PHE B  65      20.522  24.898  17.441  1.00 31.30\\nATOM   1332  CZ  PHE B  65      21.429  25.704  18.103  1.00 31.08\\nATOM   1333  N   ARG B  66      21.458  18.793  16.963  1.00 32.17\\nATOM   1334  CA  ARG B  66      21.753  17.613  16.168  1.00 33.74\\nATOM   1335  C   ARG B  66      22.535  18.164  14.981  1.00 34.16\\nATOM   1336  O   ARG B  66      22.327  19.307  14.522  1.00 34.27\\nATOM   1337  CB  ARG B  66      20.477  16.982  15.637  1.00 35.72\\nATOM   1338  CG  ARG B  66      19.481  16.527  16.675  1.00 39.05\\nATOM   1339  CD  ARG B  66      18.213  16.030  15.977  1.00 41.17\\nATOM   1340  NE  ARG B  66      18.556  15.070  14.933  1.00 43.46\\nATOM   1341  CZ  ARG B  66      18.610  13.751  15.061  1.00 44.29\\nATOM   1342  NH1 ARG B  66      18.325  13.155  16.198  1.00 45.64\\nATOM   1343  NH2 ARG B  66      18.936  13.021  14.006  1.00 44.98\\nATOM   1344  N   PRO B  67      23.307  17.318  14.333  1.00 34.69\\nATOM   1345  CA  PRO B  67      24.055  17.722  13.155  1.00 35.25\\nATOM   1346  C   PRO B  67      23.149  18.193  12.040  1.00 35.70\\nATOM   1347  O   PRO B  67      23.456  19.133  11.302  1.00 35.82\\nATOM   1348  CB  PRO B  67      24.884  16.490  12.748  1.00 35.12\\nATOM   1349  CG  PRO B  67      24.872  15.638  13.978  1.00 35.49\\nATOM   1350  CD  PRO B  67      23.614  15.952  14.764  1.00 35.17\\nATOM   1351  N   ASP B  68      21.945  17.643  11.910  1.00 36.40\\nATOM   1352  CA  ASP B  68      21.022  18.030  10.855  1.00 37.36\\nATOM   1353  C   ASP B  68      20.318  19.353  11.079  1.00 36.33\\nATOM   1354  O   ASP B  68      19.645  19.823  10.145  1.00 37.67\\nATOM   1355  CB  ASP B  68      20.042  16.856  10.653  1.00 40.31\\nATOM   1356  CG  ASP B  68      19.607  16.207  11.945  1.00 43.00\\nATOM   1357  OD1 ASP B  68      18.851  16.881  12.673  1.00 44.36\\nATOM   1358  OD2 ASP B  68      20.015  15.064  12.263  1.00 44.70\\nATOM   1359  N   GLU B  69      20.498  20.031  12.214  1.00 33.37\\nATOM   1360  CA  GLU B  69      19.767  21.288  12.452  1.00 31.67\\nATOM   1361  C   GLU B  69      20.578  22.525  12.110  1.00 31.62\\nATOM   1362  O   GLU B  69      20.086  23.670  12.190  1.00 32.15\\nATOM   1363  CB  GLU B  69      19.336  21.347  13.915  1.00 30.12\\nATOM   1364  CG  GLU B  69      18.368  20.269  14.365  1.00 31.29\\nATOM   1365  CD  GLU B  69      18.146  20.255  15.855  1.00 31.73\\nATOM   1366  OE1 GLU B  69      19.142  20.360  16.613  1.00 30.70\\nATOM   1367  OE2 GLU B  69      16.969  20.142  16.265  1.00 33.59\\nATOM   1368  N   VAL B  70      21.860  22.357  11.848  1.00 31.53\\nATOM   1369  CA  VAL B  70      22.794  23.416  11.521  1.00 32.20\\nATOM   1370  C   VAL B  70      23.437  23.138  10.165  1.00 33.52\\nATOM   1371  O   VAL B  70      23.460  22.012   9.659  1.00 34.91\\nATOM   1372  CB  VAL B  70      23.907  23.634  12.567  1.00 32.14\\nATOM   1373  CG1 VAL B  70      23.327  23.989  13.922  1.00 31.86\\nATOM   1374  CG2 VAL B  70      24.755  22.365  12.628  1.00 34.01\\nATOM   1375  N   THR B  71      23.884  24.222   9.546  1.00 34.15\\nATOM   1376  CA  THR B  71      24.510  24.190   8.246  1.00 33.95\\nATOM   1377  C   THR B  71      25.807  24.988   8.252  1.00 34.75\\nATOM   1378  O   THR B  71      25.866  26.115   8.737  1.00 34.43\\nATOM   1379  CB  THR B  71      23.539  24.797   7.220  1.00 35.22\\nATOM   1380  OG1 THR B  71      22.387  23.947   7.141  1.00 35.42\\nATOM   1381  CG2 THR B  71      24.179  24.896   5.852  1.00 35.18\\nATOM   1382  N   LEU B  72      26.841  24.361   7.715  1.00 35.83\\nATOM   1383  CA  LEU B  72      28.168  24.978   7.651  1.00 37.77\\nATOM   1384  C   LEU B  72      28.043  26.277   6.862  1.00 38.15\\nATOM   1385  O   LEU B  72      27.528  26.287   5.732  1.00 38.75\\nATOM   1386  CB  LEU B  72      29.162  23.998   7.043  1.00 38.71\\nATOM   1387  CG  LEU B  72      30.617  24.439   6.905  1.00 40.10\\nATOM   1388  CD1 LEU B  72      31.179  24.951   8.223  1.00 40.24\\nATOM   1389  CD2 LEU B  72      31.463  23.285   6.383  1.00 40.72\\nATOM   1390  N   ILE B  73      28.460  27.366   7.498  1.00 38.55\\nATOM   1391  CA  ILE B  73      28.298  28.668   6.845  1.00 40.16\\nATOM   1392  C   ILE B  73      29.144  28.723   5.601  1.00 41.80\\nATOM   1393  O   ILE B  73      30.319  28.322   5.554  1.00 44.71\\nATOM   1394  CB  ILE B  73      28.475  29.850   7.800  1.00 39.70\\nATOM   1395  CG1 ILE B  73      27.094  30.260   8.339  1.00 39.89\\nATOM   1396  CG2 ILE B  73      29.141  31.046   7.144  1.00 40.16\\nATOM   1397  CD1 ILE B  73      27.172  31.196   9.512  1.00 40.54\\n\");\n\tviewer_16626826862476797.setStyle({\"stick\": {}});\n\tviewer_16626826862476797.zoomTo();\nviewer_16626826862476797.render();\n});\n</script>",
+      "text/html": [
+       "<div id=\"3dmolviewer_16626826862476797\"  style=\"position: relative; width: 400px; height: 300px\">\n",
+       "        <p id=\"3dmolwarning_16626826862476797\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
+       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
+       "        </div>\n",
+       "<script>\n",
+       "\n",
+       "var loadScriptAsync = function(uri){\n",
+       "  return new Promise((resolve, reject) => {\n",
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+       "    tag.async = true;\n",
+       "    tag.onload = () => {\n",
+       "      resolve();\n",
+       "    };\n",
+       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
+       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
+       "});\n",
+       "};\n",
+       "\n",
+       "if(typeof $3Dmolpromise === 'undefined') {\n",
+       "$3Dmolpromise = null;\n",
+       "  $3Dmolpromise = loadScriptAsync('https://cdn.jsdelivr.net/npm/3dmol@latest/build/3Dmol-min.min.js');\n",
+       "}\n",
+       "\n",
+       "var viewer_16626826862476797 = null;\n",
+       "var warn = document.getElementById(\"3dmolwarning_16626826862476797\");\n",
+       "if(warn) {\n",
+       "    warn.parentNode.removeChild(warn);\n",
+       "}\n",
+       "$3Dmolpromise.then(function() {\n",
+       "viewer_16626826862476797 = $3Dmol.createViewer($(\"#3dmolviewer_16626826862476797\"),{backgroundColor:\"white\"});\n",
+       "viewer_16626826862476797.zoomTo();\n",
+       "\tviewer_16626826862476797.addModelsAsFrames(\"ATOM    835  N   MET B   1      32.460  17.705  10.262  1.00 38.04\\nATOM    836  CA  MET B   1      32.219  18.889  11.141  1.00 38.51\\nATOM    837  C   MET B   1      33.490  19.167  11.925  1.00 38.71\\nATOM    838  O   MET B   1      34.248  18.233  12.221  1.00 38.38\\nATOM    839  CB  MET B   1      31.082  18.658  12.128  1.00 40.12\\nATOM    840  CG  MET B   1      29.798  18.100  11.555  1.00 41.40\\nATOM    841  SD  MET B   1      28.557  17.765  12.812  1.00 43.20\\nATOM    842  CE  MET B   1      28.992  16.075  13.248  1.00 43.47\\nATOM    843  N   ASN B   2      33.748  20.417  12.302  1.00 38.80\\nATOM    844  CA  ASN B   2      34.965  20.698  13.046  1.00 38.55\\nATOM    845  C   ASN B   2      34.718  21.767  14.109  1.00 37.39\\nATOM    846  O   ASN B   2      33.979  22.699  13.805  1.00 35.97\\nATOM    847  CB  ASN B   2      36.040  21.342  12.176  1.00 41.36\\nATOM    848  CG  ASN B   2      36.850  20.444  11.282  1.00 42.61\\nATOM    849  OD1 ASN B   2      36.364  20.084  10.214  1.00 43.26\\nATOM    850  ND2 ASN B   2      38.062  20.147  11.746  1.00 43.89\\nATOM    851  N   VAL B   3      35.482  21.660  15.186  1.00 36.52\\nATOM    852  CA  VAL B   3      35.416  22.741  16.180  1.00 35.69\\nATOM    853  C   VAL B   3      35.942  23.975  15.445  1.00 35.45\\nATOM    854  O   VAL B   3      36.932  23.872  14.721  1.00 36.05\\nATOM    855  CB  VAL B   3      36.251  22.393  17.408  1.00 35.80\\nATOM    856  CG1 VAL B   3      36.464  23.581  18.322  1.00 35.94\\nATOM    857  CG2 VAL B   3      35.514  21.289  18.176  1.00 36.01\\nATOM    858  N   GLY B   4      35.252  25.087  15.594  1.00 35.15\\nATOM    859  CA  GLY B   4      35.681  26.309  14.915  1.00 35.79\\nATOM    860  C   GLY B   4      34.843  26.628  13.705  1.00 36.55\\nATOM    861  O   GLY B   4      34.864  27.767  13.194  1.00 37.21\\nATOM    862  N   ASP B   5      34.082  25.654  13.197  1.00 36.81\\nATOM    863  CA  ASP B   5      33.242  25.943  12.047  1.00 35.82\\nATOM    864  C   ASP B   5      32.177  26.983  12.415  1.00 35.19\\nATOM    865  O   ASP B   5      31.568  26.958  13.478  1.00 33.83\\nATOM    866  CB  ASP B   5      32.445  24.738  11.545  1.00 36.46\\nATOM    867  CG  ASP B   5      33.272  23.653  10.892  1.00 37.37\\nATOM    868  OD1 ASP B   5      34.420  23.923  10.491  1.00 38.24\\nATOM    869  OD2 ASP B   5      32.736  22.531  10.755  1.00 37.88\\nATOM    870  N   ARG B   6      31.952  27.871  11.451  1.00 35.39\\nATOM    871  CA  ARG B   6      30.839  28.809  11.592  1.00 35.65\\nATOM    872  C   ARG B   6      29.626  28.091  11.004  1.00 33.85\\nATOM    873  O   ARG B   6      29.730  27.418   9.973  1.00 33.13\\nATOM    874  CB  ARG B   6      31.123  30.119  10.862  1.00 38.91\\nATOM    875  CG  ARG B   6      32.306  30.860  11.474  1.00 42.76\\nATOM    876  CD  ARG B   6      32.611  32.127  10.684  1.00 46.77\\nATOM    877  NE  ARG B   6      31.399  32.935  10.528  1.00 50.13\\nATOM    878  CZ  ARG B   6      31.134  33.601   9.410  1.00 52.30\\nATOM    879  NH1 ARG B   6      31.971  33.530   8.389  1.00 53.38\\nATOM    880  NH2 ARG B   6      30.024  34.314   9.314  1.00 53.34\\nATOM    881  N   VAL B   7      28.501  28.176  11.691  1.00 32.59\\nATOM    882  CA  VAL B   7      27.257  27.544  11.293  1.00 32.12\\nATOM    883  C   VAL B   7      26.052  28.473  11.464  1.00 32.35\\nATOM    884  O   VAL B   7      26.048  29.406  12.255  1.00 33.57\\nATOM    885  CB  VAL B   7      26.926  26.258  12.086  1.00 32.00\\nATOM    886  CG1 VAL B   7      27.970  25.172  11.825  1.00 32.82\\nATOM    887  CG2 VAL B   7      26.801  26.521  13.576  1.00 30.91\\nATOM    888  N   ARG B   8      25.028  28.202  10.676  1.00 32.18\\nATOM    889  CA  ARG B   8      23.753  28.904  10.744  1.00 32.45\\nATOM    890  C   ARG B   8      22.711  27.885  11.213  1.00 32.21\\nATOM    891  O   ARG B   8      22.747  26.744  10.720  1.00 31.45\\nATOM    892  CB  ARG B   8      23.297  29.460   9.403  1.00 33.07\\nATOM    893  CG  ARG B   8      22.149  30.454   9.514  1.00 34.44\\nATOM    894  CD  ARG B   8      21.762  30.995   8.142  1.00 35.36\\nATOM    895  NE  ARG B   8      20.605  31.866   8.154  1.00 37.02\\nATOM    896  CZ  ARG B   8      20.561  33.180   8.290  1.00 37.52\\nATOM    897  NH1 ARG B   8      21.658  33.903   8.466  1.00 38.64\\nATOM    898  NH2 ARG B   8      19.382  33.811   8.262  1.00 38.07\\nATOM    899  N   VAL B   9      21.914  28.260  12.193  1.00 32.25\\nATOM    900  CA  VAL B   9      20.839  27.359  12.658  1.00 33.30\\nATOM    901  C   VAL B   9      19.783  27.401  11.559  1.00 34.16\\nATOM    902  O   VAL B   9      19.199  28.457  11.303  1.00 34.13\\nATOM    903  CB  VAL B   9      20.251  27.826  13.993  1.00 32.95\\nATOM    904  CG1 VAL B   9      19.158  26.888  14.482  1.00 33.07\\nATOM    905  CG2 VAL B   9      21.324  27.975  15.046  1.00 33.32\\nATOM    906  N   THR B  10      19.664  26.322  10.809  1.00 34.76\\nATOM    907  CA  THR B  10      18.747  26.301   9.667  1.00 35.36\\nATOM    908  C   THR B  10      17.425  25.670  10.024  1.00 35.72\\nATOM    909  O   THR B  10      16.429  26.071   9.412  1.00 37.66\\nATOM    910  CB  THR B  10      19.476  25.662   8.478  1.00 35.65\\nATOM    911  OG1 THR B  10      20.032  24.406   8.891  1.00 36.30\\nATOM    912  CG2 THR B  10      20.627  26.559   8.048  1.00 35.26\\nATOM    913  N   SER B  11      17.350  24.779  11.007  1.00 35.57\\nATOM    914  CA  SER B  11      16.079  24.224  11.450  1.00 36.54\\nATOM    915  C   SER B  11      15.472  25.137  12.514  1.00 36.02\\nATOM    916  O   SER B  11      16.181  25.950  13.109  1.00 36.35\\nATOM    917  CB  SER B  11      16.246  22.824  12.071  1.00 37.54\\nATOM    918  OG  SER B  11      16.873  21.948  11.156  1.00 38.30\\nATOM    919  N   SER B  12      14.177  24.993  12.760  1.00 36.68\\nATOM    920  CA  SER B  12      13.550  25.752  13.852  1.00 36.13\\nATOM    921  C   SER B  12      13.914  25.050  15.157  1.00 35.66\\nATOM    922  O   SER B  12      13.713  23.836  15.309  1.00 35.76\\nATOM    923  CB  SER B  12      12.031  25.762  13.681  1.00 36.71\\nATOM    924  OG  SER B  12      11.386  26.249  14.846  1.00 36.87\\nATOM    925  N   VAL B  13      14.559  25.775  16.072  1.00 34.82\\nATOM    926  CA  VAL B  13      14.987  25.222  17.356  1.00 34.26\\nATOM    927  C   VAL B  13      14.522  26.192  18.442  1.00 33.58\\nATOM    928  O   VAL B  13      15.109  27.282  18.535  1.00 33.25\\nATOM    929  CB  VAL B  13      16.509  25.030  17.415  1.00 34.50\\nATOM    930  CG1 VAL B  13      16.972  24.560  18.793  1.00 34.64\\nATOM    931  CG2 VAL B  13      17.036  24.038  16.380  1.00 35.01\\nATOM    932  N   VAL B  14      13.514  25.819  19.211  1.00 33.19\\nATOM    933  CA  VAL B  14      12.964  26.695  20.251  1.00 33.29\\nATOM    934  C   VAL B  14      13.610  26.405  21.594  1.00 33.39\\nATOM    935  O   VAL B  14      13.564  25.277  22.093  1.00 33.41\\nATOM    936  CB  VAL B  14      11.438  26.550  20.303  1.00 34.23\\nATOM    937  CG1 VAL B  14      10.829  27.353  21.445  1.00 34.39\\nATOM    938  CG2 VAL B  14      10.797  26.971  18.983  1.00 35.33\\nATOM    939  N   VAL B  15      14.264  27.402  22.197  1.00 32.85\\nATOM    940  CA  VAL B  15      14.972  27.228  23.449  1.00 32.12\\nATOM    941  C   VAL B  15      14.476  28.199  24.532  1.00 32.65\\nATOM    942  O   VAL B  15      13.797  29.177  24.221  1.00 33.04\\nATOM    943  CB  VAL B  15      16.497  27.405  23.361  1.00 32.06\\nATOM    944  CG1 VAL B  15      17.109  26.441  22.362  1.00 31.55\\nATOM    945  CG2 VAL B  15      16.858  28.844  23.030  1.00 32.22\\nATOM    946  N   TYR B  16      14.806  27.851  25.770  1.00 32.54\\nATOM    947  CA  TYR B  16      14.360  28.587  26.947  1.00 32.86\\nATOM    948  C   TYR B  16      15.470  29.152  27.804  1.00 32.80\\nATOM    949  O   TYR B  16      15.186  29.786  28.839  1.00 34.13\\nATOM    950  CB  TYR B  16      13.452  27.671  27.831  1.00 33.39\\nATOM    951  CG  TYR B  16      12.198  27.283  27.079  1.00 33.90\\nATOM    952  CD1 TYR B  16      12.167  26.178  26.228  1.00 34.41\\nATOM    953  CD2 TYR B  16      11.058  28.055  27.163  1.00 34.94\\nATOM    954  CE1 TYR B  16      11.045  25.850  25.500  1.00 34.65\\nATOM    955  CE2 TYR B  16       9.923  27.737  26.453  1.00 35.16\\nATOM    956  CZ  TYR B  16       9.917  26.642  25.624  1.00 35.95\\nATOM    957  OH  TYR B  16       8.781  26.327  24.929  1.00 37.61\\nATOM    958  N   HIS B  17      16.728  29.037  27.413  1.00 32.90\\nATOM    959  CA  HIS B  17      17.844  29.532  28.194  1.00 34.00\\nATOM    960  C   HIS B  17      18.612  30.687  27.571  1.00 34.88\\nATOM    961  O   HIS B  17      19.726  30.987  28.034  1.00 35.71\\nATOM    962  CB  HIS B  17      18.828  28.382  28.470  1.00 33.56\\nATOM    963  CG  HIS B  17      19.514  27.897  27.235  1.00 32.96\\nATOM    964  ND1 HIS B  17      18.820  27.527  26.108  1.00 33.02\\nATOM    965  CD2 HIS B  17      20.836  27.703  26.955  1.00 33.21\\nATOM    966  CE1 HIS B  17      19.674  27.125  25.189  1.00 32.87\\nATOM    967  NE2 HIS B  17      20.900  27.213  25.681  1.00 32.59\\nATOM    968  N   HIS B  18      18.081  31.331  26.548  1.00 35.46\\nATOM    969  CA  HIS B  18      18.806  32.471  25.954  1.00 36.57\\nATOM    970  C   HIS B  18      18.824  33.602  26.964  1.00 37.64\\nATOM    971  O   HIS B  18      17.805  33.911  27.575  1.00 37.43\\nATOM    972  CB  HIS B  18      18.082  32.883  24.664  1.00 36.74\\nATOM    973  CG  HIS B  18      18.987  33.812  23.912  1.00 36.99\\nATOM    974  ND1 HIS B  18      19.094  35.150  24.256  1.00 37.40\\nATOM    975  CD2 HIS B  18      19.851  33.599  22.903  1.00 37.31\\nATOM    976  CE1 HIS B  18      19.987  35.709  23.460  1.00 37.74\\nATOM    977  NE2 HIS B  18      20.458  34.804  22.620  1.00 37.96\\nATOM    978  N   PRO B  19      19.949  34.258  27.185  1.00 39.05\\nATOM    979  CA  PRO B  19      20.088  35.328  28.161  1.00 39.78\\nATOM    980  C   PRO B  19      19.177  36.517  27.933  1.00 40.67\\nATOM    981  O   PRO B  19      18.874  37.222  28.912  1.00 41.78\\nATOM    982  CB  PRO B  19      21.568  35.758  28.162  1.00 39.99\\nATOM    983  CG  PRO B  19      22.054  35.190  26.863  1.00 40.06\\nATOM    984  CD  PRO B  19      21.216  33.963  26.523  1.00 39.36\\nATOM    985  N   GLU B  20      18.687  36.761  26.734  1.00 41.08\\nATOM    986  CA  GLU B  20      17.766  37.849  26.462  1.00 41.60\\nATOM    987  C   GLU B  20      16.314  37.399  26.565  1.00 40.34\\nATOM    988  O   GLU B  20      15.409  38.169  26.253  1.00 39.80\\nATOM    989  CB  GLU B  20      17.914  38.389  25.049  1.00 44.40\\nATOM    990  CG  GLU B  20      19.129  39.220  24.703  1.00 47.19\\nATOM    991  CD  GLU B  20      19.058  39.626  23.241  1.00 49.70\\nATOM    992  OE1 GLU B  20      18.379  40.645  22.969  1.00 51.48\\nATOM    993  OE2 GLU B  20      19.642  38.945  22.378  1.00 50.42\\nATOM    994  N   HIS B  21      16.047  36.107  26.686  1.00 38.73\\nATOM    995  CA  HIS B  21      14.703  35.534  26.692  1.00 38.86\\nATOM    996  C   HIS B  21      14.635  34.452  27.765  1.00 38.53\\nATOM    997  O   HIS B  21      14.184  33.320  27.565  1.00 38.51\\nATOM    998  CB  HIS B  21      14.393  34.931  25.307  1.00 38.93\\nATOM    999  CG  HIS B  21      14.640  35.881  24.175  1.00 39.56\\nATOM   1000  ND1 HIS B  21      13.762  36.896  23.854  1.00 40.20\\nATOM   1001  CD2 HIS B  21      15.706  36.043  23.359  1.00 39.55\\nATOM   1002  CE1 HIS B  21      14.261  37.613  22.863  1.00 40.03\\nATOM   1003  NE2 HIS B  21      15.442  37.121  22.542  1.00 39.92\\nATOM   1004  N   LYS B  22      15.218  34.773  28.930  1.00 39.01\\nATOM   1005  CA  LYS B  22      15.308  33.781  29.995  1.00 39.26\\nATOM   1006  C   LYS B  22      13.938  33.203  30.312  1.00 39.73\\nATOM   1007  O   LYS B  22      12.977  33.941  30.504  1.00 40.09\\nATOM   1008  CB  LYS B  22      15.912  34.362  31.264  1.00 40.65\\nATOM   1009  N   LYS B  23      13.822  31.877  30.344  1.00 40.03\\nATOM   1010  CA  LYS B  23      12.593  31.186  30.662  1.00 40.58\\nATOM   1011  C   LYS B  23      11.485  31.294  29.638  1.00 40.03\\nATOM   1012  O   LYS B  23      10.392  30.777  29.915  1.00 41.14\\nATOM   1013  CB  LYS B  23      12.056  31.674  32.032  1.00 42.68\\nATOM   1014  CG  LYS B  23      13.010  31.403  33.178  1.00 44.97\\nATOM   1015  CD  LYS B  23      12.445  31.739  34.549  1.00 47.33\\nATOM   1016  CE  LYS B  23      13.591  31.827  35.543  1.00 48.75\\nATOM   1017  NZ  LYS B  23      13.300  31.271  36.891  1.00 50.96\\nATOM   1018  N   THR B  24      11.669  31.956  28.506  1.00 38.98\\nATOM   1019  CA  THR B  24      10.627  32.077  27.496  1.00 38.18\\nATOM   1020  C   THR B  24      11.112  31.511  26.165  1.00 36.47\\nATOM   1021  O   THR B  24      12.307  31.489  25.874  1.00 35.90\\nATOM   1022  CB  THR B  24      10.116  33.512  27.304  1.00 40.14\\nATOM   1023  OG1 THR B  24      11.183  34.353  26.873  1.00 41.87\\nATOM   1024  CG2 THR B  24       9.565  34.057  28.614  1.00 40.61\\nATOM   1025  N   ALA B  25      10.162  31.005  25.388  1.00 35.01\\nATOM   1026  CA  ALA B  25      10.455  30.374  24.107  1.00 34.11\\nATOM   1027  C   ALA B  25      11.021  31.325  23.071  1.00 34.30\\nATOM   1028  O   ALA B  25      10.480  32.388  22.774  1.00 34.55\\nATOM   1029  CB  ALA B  25       9.178  29.697  23.618  1.00 34.27\\nATOM   1030  N   PHE B  26      12.165  30.960  22.506  1.00 34.36\\nATOM   1031  CA  PHE B  26      12.883  31.753  21.530  1.00 34.50\\nATOM   1032  C   PHE B  26      13.475  30.839  20.455  1.00 33.98\\nATOM   1033  O   PHE B  26      14.238  29.924  20.807  1.00 33.59\\nATOM   1034  CB  PHE B  26      13.987  32.567  22.203  1.00 36.21\\nATOM   1035  CG  PHE B  26      14.783  33.404  21.243  1.00 37.42\\nATOM   1036  CD1 PHE B  26      14.168  34.442  20.558  1.00 38.42\\nATOM   1037  CD2 PHE B  26      16.121  33.155  21.026  1.00 37.70\\nATOM   1038  CE1 PHE B  26      14.878  35.209  19.656  1.00 38.57\\nATOM   1039  CE2 PHE B  26      16.842  33.932  20.139  1.00 38.12\\nATOM   1040  CZ  PHE B  26      16.217  34.954  19.446  1.00 38.80\\nATOM   1041  N   ASP B  27      13.118  31.117  19.219  1.00 32.93\\nATOM   1042  CA  ASP B  27      13.594  30.301  18.096  1.00 33.30\\nATOM   1043  C   ASP B  27      14.962  30.831  17.673  1.00 34.23\\nATOM   1044  O   ASP B  27      15.117  32.020  17.397  1.00 35.64\\nATOM   1045  CB  ASP B  27      12.626  30.309  16.930  1.00 33.76\\nATOM   1046  CG  ASP B  27      12.696  29.123  16.002  1.00 34.51\\nATOM   1047  OD1 ASP B  27      13.822  28.621  15.792  1.00 34.16\\nATOM   1048  OD2 ASP B  27      11.627  28.694  15.504  1.00 35.70\\nATOM   1049  N   LEU B  28      15.912  29.896  17.594  1.00 32.36\\nATOM   1050  CA  LEU B  28      17.272  30.207  17.201  1.00 32.56\\nATOM   1051  C   LEU B  28      17.464  30.163  15.691  1.00 33.68\\nATOM   1052  O   LEU B  28      18.546  30.523  15.232  1.00 34.57\\nATOM   1053  CB  LEU B  28      18.233  29.187  17.823  1.00 32.56\\nATOM   1054  CG  LEU B  28      18.219  29.145  19.348  1.00 32.68\\nATOM   1055  CD1 LEU B  28      19.180  28.059  19.819  1.00 32.68\\nATOM   1056  CD2 LEU B  28      18.627  30.484  19.958  1.00 32.42\\nATOM   1057  N   GLN B  29      16.479  29.668  14.950  1.00 34.57\\nATOM   1058  CA  GLN B  29      16.608  29.625  13.504  1.00 35.14\\nATOM   1059  C   GLN B  29      17.095  30.949  12.933  1.00 35.76\\nATOM   1060  O   GLN B  29      16.566  32.034  13.212  1.00 36.26\\nATOM   1061  CB  GLN B  29      15.267  29.240  12.876  1.00 35.54\\nATOM   1062  CG  GLN B  29      15.336  29.080  11.359  1.00 36.36\\nATOM   1063  CD  GLN B  29      14.021  28.523  10.852  1.00 38.01\\nATOM   1064  OE1 GLN B  29      12.994  29.159  11.097  1.00 39.06\\nATOM   1065  NE2 GLN B  29      14.052  27.393  10.164  1.00 38.35\\nATOM   1066  N   GLY B  30      18.139  30.874  12.115  1.00 36.48\\nATOM   1067  CA  GLY B  30      18.715  32.047  11.471  1.00 36.17\\nATOM   1068  C   GLY B  30      19.949  32.578  12.176  1.00 36.37\\nATOM   1069  O   GLY B  30      20.804  33.243  11.572  1.00 36.58\\nATOM   1070  N   MET B  31      20.086  32.266  13.463  1.00 35.12\\nATOM   1071  CA  MET B  31      21.255  32.711  14.209  1.00 35.43\\nATOM   1072  C   MET B  31      22.500  32.011  13.701  1.00 35.24\\nATOM   1073  O   MET B  31      22.442  30.880  13.221  1.00 35.34\\nATOM   1074  CB  MET B  31      21.073  32.462  15.704  1.00 36.46\\nATOM   1075  CG  MET B  31      20.133  33.509  16.292  1.00 37.62\\nATOM   1076  SD  MET B  31      19.714  33.164  17.996  1.00 39.23\\nATOM   1077  CE  MET B  31      21.325  33.114  18.768  1.00 39.71\\nATOM   1078  N   GLU B  32      23.639  32.694  13.804  1.00 35.79\\nATOM   1079  CA  GLU B  32      24.920  32.144  13.387  1.00 36.24\\nATOM   1080  C   GLU B  32      25.905  32.125  14.547  1.00 35.63\\nATOM   1081  O   GLU B  32      25.970  33.051  15.356  1.00 36.05\\nATOM   1082  CB  GLU B  32      25.513  32.950  12.222  1.00 38.52\\nATOM   1083  CG  GLU B  32      24.559  32.955  11.039  1.00 41.48\\nATOM   1084  CD  GLU B  32      25.051  33.706   9.831  1.00 43.27\\nATOM   1085  OE1 GLU B  32      25.994  34.508   9.979  1.00 44.70\\nATOM   1086  OE2 GLU B  32      24.480  33.450   8.752  1.00 45.04\\nATOM   1087  N   GLY B  33      26.629  31.012  14.687  1.00 34.73\\nATOM   1088  CA  GLY B  33      27.583  30.884  15.777  1.00 33.40\\nATOM   1089  C   GLY B  33      28.763  30.035  15.331  1.00 32.82\\nATOM   1090  O   GLY B  33      28.985  29.864  14.127  1.00 34.25\\nATOM   1091  N   GLU B  34      29.504  29.502  16.285  1.00 32.45\\nATOM   1092  CA  GLU B  34      30.672  28.683  15.986  1.00 32.68\\nATOM   1093  C   GLU B  34      30.609  27.367  16.770  1.00 32.58\\nATOM   1094  O   GLU B  34      30.184  27.414  17.908  1.00 33.14\\nATOM   1095  CB  GLU B  34      31.923  29.439  16.401  1.00 34.50\\nATOM   1096  N   VAL B  35      30.983  26.279  16.099  1.00 31.76\\nATOM   1097  CA  VAL B  35      30.971  24.982  16.772  1.00 31.91\\nATOM   1098  C   VAL B  35      32.081  25.007  17.820  1.00 32.45\\nATOM   1099  O   VAL B  35      33.243  25.288  17.511  1.00 32.99\\nATOM   1100  CB  VAL B  35      31.188  23.835  15.783  1.00 32.36\\nATOM   1101  CG1 VAL B  35      31.275  22.500  16.517  1.00 32.33\\nATOM   1102  CG2 VAL B  35      30.084  23.804  14.737  1.00 33.05\\nATOM   1103  N   ALA B  36      31.695  24.670  19.037  1.00 33.24\\nATOM   1104  CA  ALA B  36      32.621  24.647  20.159  1.00 33.70\\nATOM   1105  C   ALA B  36      33.030  23.219  20.505  1.00 35.05\\nATOM   1106  O   ALA B  36      34.126  23.011  21.042  1.00 36.04\\nATOM   1107  CB  ALA B  36      31.992  25.309  21.382  1.00 34.08\\nATOM   1108  N   ALA B  37      32.158  22.276  20.176  1.00 34.44\\nATOM   1109  CA  ALA B  37      32.458  20.877  20.477  1.00 34.95\\nATOM   1110  C   ALA B  37      31.545  19.936  19.713  1.00 35.16\\nATOM   1111  O   ALA B  37      30.463  20.335  19.291  1.00 34.85\\nATOM   1112  CB  ALA B  37      32.230  20.663  21.968  1.00 35.93\\nATOM   1113  N   VAL B  38      32.001  18.704  19.514  1.00 35.36\\nATOM   1114  CA  VAL B  38      31.145  17.674  18.913  1.00 35.85\\nATOM   1115  C   VAL B  38      31.282  16.503  19.913  1.00 36.83\\nATOM   1116  O   VAL B  38      32.353  15.924  19.992  1.00 37.29\\nATOM   1117  CB  VAL B  38      31.464  17.219  17.509  1.00 35.54\\nATOM   1118  CG1 VAL B  38      30.518  16.125  17.017  1.00 35.93\\nATOM   1119  CG2 VAL B  38      31.418  18.359  16.493  1.00 35.74\\nATOM   1120  N   LEU B  39      30.246  16.298  20.709  1.00 37.82\\nATOM   1121  CA  LEU B  39      30.249  15.261  21.724  1.00 39.67\\nATOM   1122  C   LEU B  39      30.050  13.846  21.205  1.00 40.92\\nATOM   1123  O   LEU B  39      28.913  13.492  20.872  1.00 41.70\\nATOM   1124  CB  LEU B  39      29.089  15.538  22.706  1.00 40.41\\nATOM   1125  CG  LEU B  39      29.149  16.918  23.374  1.00 40.92\\nATOM   1126  CD1 LEU B  39      27.992  17.081  24.345  1.00 41.74\\nATOM   1127  CD2 LEU B  39      30.492  17.127  24.051  1.00 41.19\\nATOM   1128  N   THR B  40      31.085  13.017  21.185  1.00 41.65\\nATOM   1129  CA  THR B  40      30.930  11.628  20.747  1.00 41.31\\nATOM   1130  C   THR B  40      31.508  10.717  21.836  1.00 42.96\\nATOM   1131  O   THR B  40      31.234   9.513  21.848  1.00 42.92\\nATOM   1132  CB  THR B  40      31.551  11.252  19.405  1.00 40.88\\nATOM   1133  OG1 THR B  40      32.985  11.350  19.485  1.00 40.71\\nATOM   1134  CG2 THR B  40      31.051  12.076  18.229  1.00 39.72\\nATOM   1135  N   GLU B  41      32.278  11.298  22.750  1.00 44.25\\nATOM   1136  CA  GLU B  41      32.867  10.523  23.829  1.00 46.06\\nATOM   1137  C   GLU B  41      33.405  11.365  24.971  1.00 48.18\\nATOM   1138  O   GLU B  41      33.630  12.572  24.876  1.00 47.21\\nATOM   1139  N   TRP B  42      33.565  10.695  26.107  1.00 50.63\\nATOM   1140  CA  TRP B  42      34.121  11.319  27.300  1.00 53.52\\nATOM   1141  C   TRP B  42      35.359  10.490  27.658  1.00 54.19\\nATOM   1142  O   TRP B  42      35.246   9.311  27.981  1.00 54.08\\nATOM   1143  CB  TRP B  42      33.165  11.407  28.476  1.00 56.09\\nATOM   1144  CG  TRP B  42      33.726  12.288  29.554  1.00 58.32\\nATOM   1145  CD1 TRP B  42      33.691  13.653  29.588  1.00 58.84\\nATOM   1146  CD2 TRP B  42      34.421  11.869  30.729  1.00 59.24\\nATOM   1147  NE1 TRP B  42      34.313  14.109  30.722  1.00 59.65\\nATOM   1148  CE2 TRP B  42      34.773  13.034  31.437  1.00 59.78\\nATOM   1149  CE3 TRP B  42      34.771  10.624  31.255  1.00 59.89\\nATOM   1150  CZ2 TRP B  42      35.459  12.993  32.649  1.00 60.34\\nATOM   1151  CZ3 TRP B  42      35.455  10.580  32.455  1.00 60.52\\nATOM   1152  CH2 TRP B  42      35.788  11.755  33.137  1.00 60.30\\nATOM   1153  N   GLN B  43      36.523  11.086  27.457  1.00 54.84\\nATOM   1154  CA  GLN B  43      37.793  10.412  27.675  1.00 55.54\\nATOM   1155  C   GLN B  43      37.821   9.026  27.046  1.00 55.15\\nATOM   1156  O   GLN B  43      38.137   8.043  27.727  1.00 54.77\\nATOM   1157  CB  GLN B  43      38.137  10.323  29.160  1.00 57.29\\nATOM   1158  CG  GLN B  43      38.170  11.655  29.880  1.00 59.54\\nATOM   1159  CD  GLN B  43      38.762  11.596  31.268  1.00 60.88\\nATOM   1160  OE1 GLN B  43      39.275  10.570  31.717  1.00 61.56\\nATOM   1161  NE2 GLN B  43      38.709  12.719  31.982  1.00 61.23\\nATOM   1162  N   GLY B  44      37.572   8.921  25.753  1.00 54.33\\nATOM   1163  CA  GLY B  44      37.624   7.684  25.011  1.00 54.54\\nATOM   1164  C   GLY B  44      36.451   6.739  25.142  1.00 54.34\\nATOM   1165  O   GLY B  44      36.410   5.733  24.423  1.00 55.12\\nATOM   1166  N   ARG B  45      35.514   7.024  26.023  1.00 53.98\\nATOM   1167  CA  ARG B  45      34.350   6.183  26.250  1.00 53.35\\nATOM   1168  C   ARG B  45      33.147   6.861  25.598  1.00 51.39\\nATOM   1169  O   ARG B  45      32.700   7.903  26.067  1.00 50.69\\nATOM   1170  CB  ARG B  45      34.116   6.033  27.747  1.00 54.88\\nATOM   1171  CG  ARG B  45      35.344   5.931  28.644  1.00 56.17\\nATOM   1172  CD  ARG B  45      34.910   5.600  30.052  1.00 57.26\\nATOM   1173  NE  ARG B  45      35.649   6.209  31.140  1.00 58.38\\nATOM   1174  CZ  ARG B  45      35.247   6.118  32.408  1.00 59.27\\nATOM   1175  NH1 ARG B  45      34.141   5.452  32.710  1.00 58.60\\nATOM   1176  NH2 ARG B  45      35.965   6.699  33.360  1.00 59.49\\nATOM   1177  N   PRO B  46      32.655   6.278  24.533  1.00 49.73\\nATOM   1178  CA  PRO B  46      31.508   6.807  23.812  1.00 48.23\\nATOM   1179  C   PRO B  46      30.375   7.158  24.760  1.00 46.31\\nATOM   1180  O   PRO B  46      30.066   6.452  25.718  1.00 45.65\\nATOM   1181  CB  PRO B  46      31.115   5.749  22.772  1.00 48.94\\nATOM   1182  CG  PRO B  46      32.426   5.009  22.599  1.00 49.55\\nATOM   1183  CD  PRO B  46      33.172   5.057  23.915  1.00 50.03\\nATOM   1184  N   ILE B  47      29.760   8.316  24.507  1.00 43.52\\nATOM   1185  CA  ILE B  47      28.626   8.799  25.281  1.00 41.84\\nATOM   1186  C   ILE B  47      27.461   9.005  24.307  1.00 39.86\\nATOM   1187  O   ILE B  47      27.681   9.044  23.100  1.00 39.89\\nATOM   1188  CB  ILE B  47      28.889  10.068  26.097  1.00 42.52\\nATOM   1189  CG1 ILE B  47      29.767  11.018  25.276  1.00 43.38\\nATOM   1190  CG2 ILE B  47      29.565   9.709  27.408  1.00 43.70\\nATOM   1191  CD1 ILE B  47      29.400  12.473  25.421  1.00 44.48\\nATOM   1192  N   SER B  48      26.259   9.096  24.851  1.00 38.35\\nATOM   1193  CA  SER B  48      25.054   9.148  24.053  1.00 37.04\\nATOM   1194  C   SER B  48      24.320  10.472  23.967  1.00 36.26\\nATOM   1195  O   SER B  48      23.136  10.429  23.648  1.00 36.42\\nATOM   1196  CB  SER B  48      24.096   8.047  24.562  1.00 36.40\\nATOM   1197  OG  SER B  48      23.634   8.284  25.872  1.00 35.60\\nATOM   1198  N   ALA B  49      25.005  11.594  24.148  1.00 35.42\\nATOM   1199  CA  ALA B  49      24.316  12.897  23.983  1.00 34.41\\nATOM   1200  C   ALA B  49      23.587  12.912  22.652  1.00 32.83\\nATOM   1201  O   ALA B  49      24.206  12.609  21.626  1.00 32.50\\nATOM   1202  CB  ALA B  49      25.374  13.976  24.087  1.00 35.23\\nATOM   1203  N   ASN B  50      22.289  13.295  22.658  1.00 31.57\\nATOM   1204  CA  ASN B  50      21.559  13.293  21.390  1.00 31.95\\nATOM   1205  C   ASN B  50      21.421  14.671  20.747  1.00 31.54\\nATOM   1206  O   ASN B  50      20.815  14.796  19.704  1.00 32.32\\nATOM   1207  CB  ASN B  50      20.225  12.570  21.523  1.00 33.36\\nATOM   1208  CG  ASN B  50      19.215  13.319  22.365  1.00 34.52\\nATOM   1209  OD1 ASN B  50      19.531  14.374  22.898  1.00 35.07\\nATOM   1210  ND2 ASN B  50      18.006  12.783  22.506  1.00 36.02\\nATOM   1211  N   LEU B  51      22.124  15.649  21.310  1.00 30.39\\nATOM   1212  CA  LEU B  51      22.279  16.998  20.740  1.00 30.55\\nATOM   1213  C   LEU B  51      23.768  17.278  20.895  1.00 31.29\\nATOM   1214  O   LEU B  51      24.199  18.049  21.755  1.00 31.22\\nATOM   1215  CB  LEU B  51      21.421  18.046  21.442  1.00 30.42\\nATOM   1216  CG  LEU B  51      19.912  17.801  21.524  1.00 30.88\\nATOM   1217  CD1 LEU B  51      19.219  18.868  22.385  1.00 31.06\\nATOM   1218  CD2 LEU B  51      19.257  17.729  20.157  1.00 30.69\\nATOM   1219  N   PRO B  52      24.587  16.653  20.053  1.00 31.46\\nATOM   1220  CA  PRO B  52      26.017  16.605  20.224  1.00 32.64\\nATOM   1221  C   PRO B  52      26.823  17.783  19.753  1.00 33.35\\nATOM   1222  O   PRO B  52      27.972  17.966  20.192  1.00 35.06\\nATOM   1223  CB  PRO B  52      26.473  15.310  19.474  1.00 32.54\\nATOM   1224  CG  PRO B  52      25.456  15.273  18.367  1.00 32.42\\nATOM   1225  CD  PRO B  52      24.158  15.730  19.005  1.00 31.84\\nATOM   1226  N   VAL B  53      26.189  18.626  18.943  1.00 32.75\\nATOM   1227  CA  VAL B  53      26.912  19.768  18.389  1.00 32.00\\nATOM   1228  C   VAL B  53      26.669  21.001  19.254  1.00 31.51\\nATOM   1229  O   VAL B  53      25.565  21.538  19.267  1.00 32.07\\nATOM   1230  CB  VAL B  53      26.466  20.036  16.949  1.00 32.48\\nATOM   1231  CG1 VAL B  53      27.280  21.202  16.393  1.00 32.67\\nATOM   1232  CG2 VAL B  53      26.636  18.794  16.080  1.00 33.03\\nATOM   1233  N   LEU B  54      27.694  21.422  19.992  1.00 30.68\\nATOM   1234  CA  LEU B  54      27.570  22.565  20.886  1.00 30.84\\nATOM   1235  C   LEU B  54      28.029  23.810  20.125  1.00 31.16\\nATOM   1236  O   LEU B  54      29.108  23.810  19.558  1.00 31.38\\nATOM   1237  CB  LEU B  54      28.427  22.386  22.145  1.00 32.48\\nATOM   1238  CG  LEU B  54      28.515  23.590  23.066  1.00 33.57\\nATOM   1239  CD1 LEU B  54      27.163  23.964  23.661  1.00 34.22\\nATOM   1240  CD2 LEU B  54      29.550  23.338  24.159  1.00 34.48\\nATOM   1241  N   VAL B  55      27.126  24.780  20.025  1.00 31.27\\nATOM   1242  CA  VAL B  55      27.399  25.987  19.242  1.00 31.91\\nATOM   1243  C   VAL B  55      27.378  27.201  20.163  1.00 32.69\\nATOM   1244  O   VAL B  55      26.461  27.409  20.953  1.00 32.43\\nATOM   1245  CB  VAL B  55      26.406  26.156  18.093  1.00 32.34\\nATOM   1246  CG1 VAL B  55      26.657  27.468  17.326  1.00 32.95\\nATOM   1247  CG2 VAL B  55      26.504  25.000  17.102  1.00 32.27\\nATOM   1248  N   LYS B  56      28.433  28.003  20.044  1.00 33.45\\nATOM   1249  CA  LYS B  56      28.539  29.234  20.818  1.00 34.78\\nATOM   1250  C   LYS B  56      28.134  30.430  19.951  1.00 34.51\\nATOM   1251  O   LYS B  56      28.626  30.565  18.836  1.00 34.75\\nATOM   1252  CB  LYS B  56      29.962  29.423  21.326  1.00 36.96\\nATOM   1253  CG  LYS B  56      30.282  28.383  22.396  1.00 39.05\\nATOM   1254  CD  LYS B  56      31.436  28.863  23.263  1.00 41.24\\nATOM   1255  CE  LYS B  56      31.984  27.678  24.056  1.00 42.55\\nATOM   1256  NZ  LYS B  56      30.912  27.072  24.886  1.00 44.48\\nATOM   1257  N   PHE B  57      27.286  31.254  20.535  1.00 34.05\\nATOM   1258  CA  PHE B  57      26.758  32.458  19.923  1.00 35.03\\nATOM   1259  C   PHE B  57      27.161  33.704  20.709  1.00 36.60\\nATOM   1260  O   PHE B  57      27.812  33.607  21.743  1.00 37.14\\nATOM   1261  CB  PHE B  57      25.226  32.380  19.907  1.00 34.33\\nATOM   1262  CG  PHE B  57      24.641  31.210  19.155  1.00 34.53\\nATOM   1263  CD1 PHE B  57      24.411  30.026  19.839  1.00 34.27\\nATOM   1264  CD2 PHE B  57      24.336  31.270  17.817  1.00 35.22\\nATOM   1265  CE1 PHE B  57      23.860  28.946  19.171  1.00 34.14\\nATOM   1266  CE2 PHE B  57      23.801  30.196  17.138  1.00 35.21\\nATOM   1267  CZ  PHE B  57      23.561  29.016  17.836  1.00 34.42\\nATOM   1268  N   GLU B  58      26.797  34.859  20.156  1.00 38.86\\nATOM   1269  CA  GLU B  58      27.083  36.118  20.842  1.00 40.34\\nATOM   1270  C   GLU B  58      26.284  36.201  22.130  1.00 42.55\\nATOM   1271  O   GLU B  58      25.277  35.525  22.354  1.00 42.12\\nATOM   1272  CB  GLU B  58      26.740  37.291  19.932  1.00 41.11\\nATOM   1273  N   GLN B  59      26.707  37.124  22.995  1.00 44.20\\nATOM   1274  CA  GLN B  59      26.059  37.392  24.270  1.00 45.51\\nATOM   1275  C   GLN B  59      26.225  36.253  25.262  1.00 44.41\\nATOM   1276  O   GLN B  59      25.323  35.961  26.059  1.00 44.22\\nATOM   1277  CB  GLN B  59      24.575  37.685  24.073  1.00 48.11\\nATOM   1278  CG  GLN B  59      24.266  38.874  23.175  1.00 51.79\\nATOM   1279  CD  GLN B  59      22.774  39.018  22.964  1.00 53.42\\nATOM   1280  OE1 GLN B  59      21.985  38.457  23.721  1.00 54.66\\nATOM   1281  NE2 GLN B  59      22.369  39.773  21.953  1.00 55.15\\nATOM   1282  N   ARG B  60      27.389  35.610  25.245  1.00 43.25\\nATOM   1283  CA  ARG B  60      27.691  34.514  26.151  1.00 42.03\\nATOM   1284  C   ARG B  60      26.555  33.488  26.203  1.00 40.99\\nATOM   1285  O   ARG B  60      26.105  33.094  27.280  1.00 41.11\\nATOM   1286  CB  ARG B  60      28.000  35.090  27.524  1.00 43.38\\nATOM   1287  N   PHE B  61      26.151  33.027  25.027  1.00 38.32\\nATOM   1288  CA  PHE B  61      25.062  32.077  24.882  1.00 36.44\\nATOM   1289  C   PHE B  61      25.531  30.852  24.097  1.00 35.36\\nATOM   1290  O   PHE B  61      26.246  31.048  23.125  1.00 34.41\\nATOM   1291  CB  PHE B  61      23.896  32.745  24.127  1.00 35.74\\nATOM   1292  CG  PHE B  61      22.817  31.764  23.755  1.00 34.91\\nATOM   1293  CD1 PHE B  61      22.072  31.149  24.748  1.00 34.71\\nATOM   1294  CD2 PHE B  61      22.571  31.433  22.439  1.00 34.89\\nATOM   1295  CE1 PHE B  61      21.083  30.238  24.419  1.00 33.92\\nATOM   1296  CE2 PHE B  61      21.580  30.515  22.113  1.00 34.66\\nATOM   1297  CZ  PHE B  61      20.846  29.916  23.114  1.00 34.15\\nATOM   1298  N   LYS B  62      25.145  29.665  24.530  1.00 34.88\\nATOM   1299  CA  LYS B  62      25.480  28.456  23.777  1.00 33.43\\nATOM   1300  C   LYS B  62      24.256  27.542  23.794  1.00 32.48\\nATOM   1301  O   LYS B  62      23.428  27.583  24.703  1.00 32.11\\nATOM   1302  CB  LYS B  62      26.700  27.739  24.340  1.00 33.98\\nATOM   1303  CG  LYS B  62      26.556  27.181  25.744  1.00 35.45\\nATOM   1304  CD  LYS B  62      27.828  26.428  26.112  1.00 37.09\\nATOM   1305  CE  LYS B  62      27.601  25.446  27.242  1.00 37.89\\nATOM   1306  NZ  LYS B  62      27.106  26.131  28.472  1.00 38.73\\nATOM   1307  N   ALA B  63      24.155  26.658  22.814  1.00 32.02\\nATOM   1308  CA  ALA B  63      23.039  25.710  22.778  1.00 31.80\\nATOM   1309  C   ALA B  63      23.511  24.466  22.022  1.00 30.93\\nATOM   1310  O   ALA B  63      24.477  24.491  21.276  1.00 30.61\\nATOM   1311  CB  ALA B  63      21.770  26.281  22.192  1.00 31.93\\nATOM   1312  N   HIS B  64      22.837  23.347  22.282  1.00 30.48\\nATOM   1313  CA  HIS B  64      23.203  22.072  21.676  1.00 30.15\\nATOM   1314  C   HIS B  64      22.258  21.677  20.550  1.00 29.77\\nATOM   1315  O   HIS B  64      21.067  21.951  20.582  1.00 28.92\\nATOM   1316  CB  HIS B  64      23.086  20.965  22.722  1.00 31.63\\nATOM   1317  CG  HIS B  64      24.012  21.060  23.886  1.00 32.61\\nATOM   1318  ND1 HIS B  64      23.926  21.962  24.908  1.00 32.78\\nATOM   1319  CD2 HIS B  64      25.085  20.266  24.150  1.00 33.63\\nATOM   1320  CE1 HIS B  64      24.905  21.732  25.753  1.00 33.38\\nATOM   1321  NE2 HIS B  64      25.644  20.726  25.306  1.00 33.76\\nATOM   1322  N   PHE B  65      22.789  21.068  19.486  1.00 29.84\\nATOM   1323  CA  PHE B  65      22.033  20.707  18.311  1.00 30.74\\nATOM   1324  C   PHE B  65      22.379  19.323  17.752  1.00 31.56\\nATOM   1325  O   PHE B  65      23.479  18.820  17.971  1.00 31.70\\nATOM   1326  CB  PHE B  65      22.443  21.654  17.144  1.00 30.95\\nATOM   1327  CG  PHE B  65      22.124  23.096  17.466  1.00 30.77\\nATOM   1328  CD1 PHE B  65      23.015  23.905  18.140  1.00 30.70\\nATOM   1329  CD2 PHE B  65      20.875  23.593  17.120  1.00 31.37\\nATOM   1330  CE1 PHE B  65      22.655  25.202  18.471  1.00 30.37\\nATOM   1331  CE2 PHE B  65      20.522  24.898  17.441  1.00 31.30\\nATOM   1332  CZ  PHE B  65      21.429  25.704  18.103  1.00 31.08\\nATOM   1333  N   ARG B  66      21.458  18.793  16.963  1.00 32.17\\nATOM   1334  CA  ARG B  66      21.753  17.613  16.168  1.00 33.74\\nATOM   1335  C   ARG B  66      22.535  18.164  14.981  1.00 34.16\\nATOM   1336  O   ARG B  66      22.327  19.307  14.522  1.00 34.27\\nATOM   1337  CB  ARG B  66      20.477  16.982  15.637  1.00 35.72\\nATOM   1338  CG  ARG B  66      19.481  16.527  16.675  1.00 39.05\\nATOM   1339  CD  ARG B  66      18.213  16.030  15.977  1.00 41.17\\nATOM   1340  NE  ARG B  66      18.556  15.070  14.933  1.00 43.46\\nATOM   1341  CZ  ARG B  66      18.610  13.751  15.061  1.00 44.29\\nATOM   1342  NH1 ARG B  66      18.325  13.155  16.198  1.00 45.64\\nATOM   1343  NH2 ARG B  66      18.936  13.021  14.006  1.00 44.98\\nATOM   1344  N   PRO B  67      23.307  17.318  14.333  1.00 34.69\\nATOM   1345  CA  PRO B  67      24.055  17.722  13.155  1.00 35.25\\nATOM   1346  C   PRO B  67      23.149  18.193  12.040  1.00 35.70\\nATOM   1347  O   PRO B  67      23.456  19.133  11.302  1.00 35.82\\nATOM   1348  CB  PRO B  67      24.884  16.490  12.748  1.00 35.12\\nATOM   1349  CG  PRO B  67      24.872  15.638  13.978  1.00 35.49\\nATOM   1350  CD  PRO B  67      23.614  15.952  14.764  1.00 35.17\\nATOM   1351  N   ASP B  68      21.945  17.643  11.910  1.00 36.40\\nATOM   1352  CA  ASP B  68      21.022  18.030  10.855  1.00 37.36\\nATOM   1353  C   ASP B  68      20.318  19.353  11.079  1.00 36.33\\nATOM   1354  O   ASP B  68      19.645  19.823  10.145  1.00 37.67\\nATOM   1355  CB  ASP B  68      20.042  16.856  10.653  1.00 40.31\\nATOM   1356  CG  ASP B  68      19.607  16.207  11.945  1.00 43.00\\nATOM   1357  OD1 ASP B  68      18.851  16.881  12.673  1.00 44.36\\nATOM   1358  OD2 ASP B  68      20.015  15.064  12.263  1.00 44.70\\nATOM   1359  N   GLU B  69      20.498  20.031  12.214  1.00 33.37\\nATOM   1360  CA  GLU B  69      19.767  21.288  12.452  1.00 31.67\\nATOM   1361  C   GLU B  69      20.578  22.525  12.110  1.00 31.62\\nATOM   1362  O   GLU B  69      20.086  23.670  12.190  1.00 32.15\\nATOM   1363  CB  GLU B  69      19.336  21.347  13.915  1.00 30.12\\nATOM   1364  CG  GLU B  69      18.368  20.269  14.365  1.00 31.29\\nATOM   1365  CD  GLU B  69      18.146  20.255  15.855  1.00 31.73\\nATOM   1366  OE1 GLU B  69      19.142  20.360  16.613  1.00 30.70\\nATOM   1367  OE2 GLU B  69      16.969  20.142  16.265  1.00 33.59\\nATOM   1368  N   VAL B  70      21.860  22.357  11.848  1.00 31.53\\nATOM   1369  CA  VAL B  70      22.794  23.416  11.521  1.00 32.20\\nATOM   1370  C   VAL B  70      23.437  23.138  10.165  1.00 33.52\\nATOM   1371  O   VAL B  70      23.460  22.012   9.659  1.00 34.91\\nATOM   1372  CB  VAL B  70      23.907  23.634  12.567  1.00 32.14\\nATOM   1373  CG1 VAL B  70      23.327  23.989  13.922  1.00 31.86\\nATOM   1374  CG2 VAL B  70      24.755  22.365  12.628  1.00 34.01\\nATOM   1375  N   THR B  71      23.884  24.222   9.546  1.00 34.15\\nATOM   1376  CA  THR B  71      24.510  24.190   8.246  1.00 33.95\\nATOM   1377  C   THR B  71      25.807  24.988   8.252  1.00 34.75\\nATOM   1378  O   THR B  71      25.866  26.115   8.737  1.00 34.43\\nATOM   1379  CB  THR B  71      23.539  24.797   7.220  1.00 35.22\\nATOM   1380  OG1 THR B  71      22.387  23.947   7.141  1.00 35.42\\nATOM   1381  CG2 THR B  71      24.179  24.896   5.852  1.00 35.18\\nATOM   1382  N   LEU B  72      26.841  24.361   7.715  1.00 35.83\\nATOM   1383  CA  LEU B  72      28.168  24.978   7.651  1.00 37.77\\nATOM   1384  C   LEU B  72      28.043  26.277   6.862  1.00 38.15\\nATOM   1385  O   LEU B  72      27.528  26.287   5.732  1.00 38.75\\nATOM   1386  CB  LEU B  72      29.162  23.998   7.043  1.00 38.71\\nATOM   1387  CG  LEU B  72      30.617  24.439   6.905  1.00 40.10\\nATOM   1388  CD1 LEU B  72      31.179  24.951   8.223  1.00 40.24\\nATOM   1389  CD2 LEU B  72      31.463  23.285   6.383  1.00 40.72\\nATOM   1390  N   ILE B  73      28.460  27.366   7.498  1.00 38.55\\nATOM   1391  CA  ILE B  73      28.298  28.668   6.845  1.00 40.16\\nATOM   1392  C   ILE B  73      29.144  28.723   5.601  1.00 41.80\\nATOM   1393  O   ILE B  73      30.319  28.322   5.554  1.00 44.71\\nATOM   1394  CB  ILE B  73      28.475  29.850   7.800  1.00 39.70\\nATOM   1395  CG1 ILE B  73      27.094  30.260   8.339  1.00 39.89\\nATOM   1396  CG2 ILE B  73      29.141  31.046   7.144  1.00 40.16\\nATOM   1397  CD1 ILE B  73      27.172  31.196   9.512  1.00 40.54\\n\");\n",
+       "\tviewer_16626826862476797.setStyle({\"stick\": {}});\n",
+       "\tviewer_16626826862476797.zoomTo();\n",
+       "viewer_16626826862476797.render();\n",
+       "});\n",
+       "</script>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "view_pdb_py3dmol(train_dset.filenames[1])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 209,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "        phi       psi     omega       tau   CA:C:1N  C:1N:1CA\n",
+      "0  0.214564  0.619860 -0.825960  0.163557 -2.001070  1.202426\n",
+      "1  1.916025  0.795149  1.044090  0.514331  0.411796 -0.836702\n",
+      "2  0.328684 -2.189758 -1.151084 -0.780847 -2.130538 -0.187419\n",
+      "3  1.735282 -0.728455  0.246050  1.023964  1.427071 -1.246192\n",
+      "4 -0.910184 -0.558096 -0.854113 -1.461113 -1.386239 -1.062923\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "bf64b4384cb94118b52a19168b7ef788",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "NGLWidget()"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "from curses import savetty\n",
+    "\n",
+    "\n",
+    "importlib.reload(ac)\n",
+    "\n",
+    "def visualize_training_example(i: int = 0, timestep: int = 0, struct_png: str = \"\"):\n",
+    "    \"\"\"Visualize the training example\"\"\"\n",
+    "    # Keys ['angles', 'attn_mask', 'position_ids', 'corrupted', 't', 'known_noise']\n",
+    "    item = train_dset_noised.__getitem__(i, use_t_val=timestep, ignore_zero_center=True)\n",
+    "    assert item['t'].item() == timestep\n",
+    "    attn_idx = torch.where(item['attn_mask'])[0]\n",
+    "\n",
+    "    angles = item['corrupted'][attn_idx].cpu().numpy()\n",
+    "    angles_df = pd.DataFrame(angles, columns=train_dset_noised.feature_names['angles'])\n",
+    "    print(angles_df.head())\n",
+    "\n",
+    "    with tempfile.TemporaryDirectory() as tempdir:\n",
+    "        fname = ac.create_new_chain_nerf(os.path.join(tempdir, \"temp.pdb\"), angles_df)\n",
+    "        return view_pdb(fname, save_to=struct_png)\n",
+    "\n",
+    "visualize_training_example(i=1, timestep=999, struct_png=\"../plots/pdb_structures/noising_visualization/fully_noised.png\").display()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 210,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "        phi       psi     omega       tau   CA:C:1N  C:1N:1CA\n",
+      "0  0.000473  2.648319 -3.130228  1.945967  2.073573  2.084656\n",
+      "1 -2.483263  2.623559  3.013693  1.821129  2.000026  2.055767\n",
+      "2 -1.099348  2.334412 -3.131352  1.971211  2.031854  2.103379\n",
+      "3  1.804200 -0.285191  3.115355  1.917383  2.061199  2.093353\n",
+      "4 -1.107148  2.447790  2.995001  1.845528  1.983448  2.066751\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "b775ab911ea7469894f9dc587696ce6f",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "NGLWidget()"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "visualize_training_example(i=1, timestep=0, struct_png=\"../plots/pdb_structures/noising_visualization/clean.png\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Look at reconstruction within training examples"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
    "metadata": {},
    "outputs": [
     {
@@ -324,8 +454,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpk1lizxf3/rebuilt_3pblB01\n",
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp5awd98ep/rebuilt_1nriA00\n"
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp64khjebq/rebuilt_3pblB01\n",
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpkgpn4_39/rebuilt_1nriA00\n"
      ]
     },
     {
@@ -339,8 +469,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmptyq51_le/rebuilt_3pblB01\n",
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp0lht0djw/rebuilt_1nriA00\n"
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpxy7atgoq/rebuilt_3pblB01\n",
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmptbeez9ea/rebuilt_1nriA00\n"
      ]
     },
     {
@@ -354,8 +484,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmphk1_pte_/rebuilt_3pblB01\n",
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp4wd9q902/rebuilt_1nriA00\n"
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp874w94to/rebuilt_3pblB01\n",
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpypazeyty/rebuilt_1nriA00\n"
      ]
     },
     {
@@ -369,8 +499,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp5wf4nzxv/rebuilt_3pblB01\n",
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmphagj4u1w/rebuilt_1nriA00\n"
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp7e69i8hz/rebuilt_3pblB01\n",
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpym7bfxsw/rebuilt_1nriA00\n"
      ]
     },
     {
@@ -384,8 +514,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpc50kzrh7/rebuilt_3pblB01\n",
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp0_bu64yu/rebuilt_1nriA00\n"
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp2cvfequ3/rebuilt_3pblB01\n",
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpvmu3x6vn/rebuilt_1nriA00\n"
      ]
     },
     {
@@ -399,8 +529,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmpmtg9rejc/rebuilt_3pblB01\n",
-      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp3iwl2qlg/rebuilt_1nriA00\n"
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmp1k8nxx_u/rebuilt_3pblB01\n",
+      "WARNING:root:Found NaN values, not writing pdb file /tmp/tmprkn8xi7v/rebuilt_1nriA00\n"
      ]
     }
    ],
@@ -443,7 +573,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [
     {
diff --git a/plots/pdb_structures/noising_visualization/clean.png b/plots/pdb_structures/noising_visualization/clean.png
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diff --git a/plots/pdb_structures/noising_visualization/fully_noised.png b/plots/pdb_structures/noising_visualization/fully_noised.png
new file mode 100644
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