in reply to Re^7: Polar Co-Ordinates: Rotating a 3D cartesian point around a fixed axis?
in thread Polar Co-Ordinates: Rotating a 3D cartesian point around a fixed axis?

Hello

Thanks so much for your help! Its much appreciated! Once this wedding is over I will sit down and have a read! :) Just to put things in perspective if you download Jmol (http://jmol.sourceforge.net/download/) a molecular viewer and then copy this code into a text document and then open it in Jmol you'll see the test molecule, the blue balls are the co-ordinates I need to rotate around the axis (in grey) until they come into a distance of 4A of the red and then rotate in the other direction until it does the same 

REMARK #jmolscript: select all; wireframe off; spacefill off; color gr
+ey ;background grey;
REMARK #jmolscript: select    6-  23A,  29-  42A,  60-  71A
REMARK #jmolscript: colour [255, 0 , 0]
REMARK #jmolscript: select   24-  28A,  43-  59A
REMARK #jmolscript: colour [0, 0 ,255]
REMARK #jmolscript: select   23-  24A,  42-  43A,   28-  29A,  59-  67
+A
REMARK #jmolscript: colour [0,255,0]
REMARK #jmolscript: select all; wireframe off ; spacefill 250
REMARK #jmolscript: select all
REMARK #jmolscript: anim mode loop 0.5 0.5;anim on;
REMARK #jmolscript: set echo top left;color echo [xFF0D0D];echo DynDom
REMARK #jmolscript: set antialiasDisplay ON
MODEL        1  
ATOM      1  N   MET A   1     -35.886  -7.465 -14.571
ATOM      2  CA  MET A   1     -34.664  -6.883 -13.939
ATOM      3  C   MET A   1     -35.031  -6.598 -12.474
ATOM      4  O   MET A   1     -36.183  -6.263 -12.186
ATOM      5  CB  MET A   1     -34.293  -5.587 -14.662
ATOM      6  CG  MET A   1     -33.150  -4.787 -14.060
ATOM      7  SD  MET A   1     -32.948  -3.217 -14.990
ATOM      8  CE  MET A   1     -34.066  -2.206 -14.093
ATOM      9  N   VAL A   2     -34.068  -6.773 -11.568
ATOM     10  CA  VAL A   2     -34.283  -6.504 -10.144
ATOM     11  C   VAL A   2     -33.632  -5.165  -9.815
ATOM     12  O   VAL A   2     -32.507  -4.897 -10.247
ATOM     13  CB  VAL A   2     -33.628  -7.597  -9.278
ATOM     14  CG1 VAL A   2     -33.762  -7.248  -7.790
ATOM     15  CG2 VAL A   2     -34.313  -8.920  -9.513
ATOM     16  N   THR A   3     -34.329  -4.335  -9.038
ATOM     17  CA  THR A   3     -33.853  -3.026  -8.636
ATOM     18  C   THR A   3     -33.758  -3.042  -7.112
ATOM     19  O   THR A   3     -34.680  -3.483  -6.436
ATOM     20  CB  THR A   3     -34.852  -1.943  -9.058
ATOM     21  OG1 THR A   3     -34.928  -1.954 -10.491
ATOM     22  CG2 THR A   3     -34.400  -0.570  -8.591
ATOM     23  N   ALA A   4     -32.642  -2.559  -6.583
ATOM     24  CA  ALA A   4     -32.483  -2.558  -5.130
ATOM     25  C   ALA A   4     -31.614  -1.411  -4.657
ATOM     26  O   ALA A   4     -30.839  -0.857  -5.418
ATOM     27  CB  ALA A   4     -31.851  -3.910  -4.670
ATOM     28  N   PHE A   5     -31.787  -1.029  -3.399
ATOM     29  CA  PHE A   5     -30.940  -0.017  -2.792
ATOM     30  C   PHE A   5     -30.146  -0.726  -1.710
ATOM     31  O   PHE A   5     -30.725  -1.433  -0.875
ATOM     32  CB  PHE A   5     -31.775   1.083  -2.141
ATOM     33  CG  PHE A   5     -32.320   2.058  -3.118
ATOM     34  CD1 PHE A   5     -31.596   3.207  -3.447
ATOM     35  CD2 PHE A   5     -33.522   1.800  -3.763
ATOM     36  CE1 PHE A   5     -32.039   4.074  -4.407
ATOM     37  CE2 PHE A   5     -34.013   2.656  -4.741
ATOM     38  CZ  PHE A   5     -33.266   3.810  -5.078
ATOM     39  N   ILE A   6     -28.829  -0.577  -1.755
ATOM     40  CA  ILE A   6     -27.978  -1.201  -0.739
ATOM     41  C   ILE A   6     -27.490  -0.075   0.188
ATOM     42  O   ILE A   6     -26.835   0.867  -0.296
ATOM     43  CB  ILE A   6     -26.758  -1.900  -1.369
ATOM     44  CG1 ILE A   6     -27.164  -2.956  -2.409
ATOM     45  CG2 ILE A   6     -25.974  -2.620  -0.215
ATOM     46  CD1 ILE A   6     -25.963  -3.525  -3.177
ATOM     47  N   LEU A   7     -27.820  -0.146   1.474
ATOM     48  CA  LEU A   7     -27.416   0.862   2.461
ATOM     49  C   LEU A   7     -26.158   0.325   3.110
ATOM     50  O   LEU A   7     -26.141  -0.823   3.552
ATOM     51  CB  LEU A   7     -28.531   1.081   3.503
ATOM     52  CG  LEU A   7     -29.869   1.769   3.153
ATOM     53  CD1 LEU A   7     -29.658   3.236   2.903
ATOM     54  CD2 LEU A   7     -30.577   1.072   2.003
ATOM     55  N   MET A   8     -25.113   1.144   3.175
ATOM     56  CA  MET A   8     -23.820   0.694   3.663
ATOM     57  C   MET A   8     -23.216   1.478   4.797
ATOM     58  O   MET A   8     -23.355   2.705   4.863
ATOM     59  CB  MET A   8     -22.805   0.716   2.520
ATOM     60  CG  MET A   8     -23.303   0.038   1.207
ATOM     61  SD  MET A   8     -21.963   0.079  -0.001
ATOM     62  CE  MET A   8     -22.739  -0.888  -1.377
ATOM     63  N   VAL A   9     -22.528   0.744   5.685
ATOM     64  CA  VAL A   9     -21.751   1.321   6.795
ATOM     65  C   VAL A   9     -20.324   1.148   6.307
ATOM     66  O   VAL A   9     -19.916   0.079   5.859
ATOM     67  CB  VAL A   9     -21.947   0.552   8.110
ATOM     68  CG1 VAL A   9     -20.963   1.089   9.173
ATOM     69  CG2 VAL A   9     -23.359   0.657   8.569
ATOM     70  N   THR A  10     -19.534   2.207   6.312
ATOM     71  CA  THR A  10     -18.168   2.079   5.859
ATOM     72  C   THR A  10     -17.214   2.628   6.903
ATOM     73  O   THR A  10     -17.622   3.396   7.773
ATOM     74  CB  THR A  10     -17.901   2.869   4.558
ATOM     75  OG1 THR A  10     -18.005   4.272   4.826
ATOM     76  CG2 THR A  10     -18.900   2.537   3.474
ATOM     77  N   ALA A  11     -15.965   2.214   6.805
ATOM     78  CA  ALA A  11     -14.916   2.748   7.675
ATOM     79  C   ALA A  11     -14.828   4.241   7.309
ATOM     80  O   ALA A  11     -15.008   4.624   6.157
ATOM     81  CB  ALA A  11     -13.606   2.065   7.351
ATOM     82  N   ALA A  12     -14.525   5.086   8.288
ATOM     83  CA  ALA A  12     -14.472   6.531   7.995
ATOM     84  C   ALA A  12     -13.331   6.928   7.037
ATOM     85  O   ALA A  12     -12.244   6.378   7.113
ATOM     86  CB  ALA A  12     -14.390   7.321   9.338
ATOM     87  N   GLY A  13     -13.634   7.862   6.126
ATOM     88  CA  GLY A  13     -12.668   8.337   5.149
ATOM     89  C   GLY A  13     -12.575   7.537   3.849
ATOM     90  O   GLY A  13     -11.872   7.930   2.909
ATOM     91  N   LYS A  14     -13.285   6.416   3.786
ATOM     92  CA  LYS A  14     -13.261   5.574   2.593
ATOM     93  C   LYS A  14     -14.493   5.686   1.683
ATOM     94  O   LYS A  14     -14.576   5.016   0.650
ATOM     95  CB  LYS A  14     -13.060   4.118   3.033
ATOM     96  CG  LYS A  14     -11.780   3.953   3.841
ATOM     97  CD  LYS A  14     -11.791   2.684   4.653
ATOM     98  CE  LYS A  14     -10.578   2.594   5.573
ATOM     99  NZ  LYS A  14     -10.464   1.242   6.222
ATOM    100  N   GLU A  15     -15.441   6.536   2.060
ATOM    101  CA  GLU A  15     -16.684   6.725   1.304
ATOM    102  C   GLU A  15     -16.547   6.984  -0.191
ATOM    103  O   GLU A  15     -17.155   6.274  -1.014
ATOM    104  CB  GLU A  15     -17.505   7.876   1.911
ATOM    105  CG  GLU A  15     -17.898   7.721   3.386
ATOM    106  CD  GLU A  15     -16.815   8.171   4.341
ATOM    107  OE1 GLU A  15     -16.119   9.152   4.027
ATOM    108  OE2 GLU A  15     -16.673   7.566   5.426
ATOM    109  N   ARG A  16     -15.778   8.010  -0.540
ATOM    110  CA  ARG A  16     -15.585   8.390  -1.931
ATOM    111  C   ARG A  16     -14.770   7.369  -2.716
ATOM    112  O   ARG A  16     -15.072   7.133  -3.896
ATOM    113  CB  ARG A  16     -14.920   9.778  -2.024
ATOM    114  CG  ARG A  16     -15.794  10.970  -1.597
ATOM    115  CD  ARG A  16     -15.078  12.286  -1.949
ATOM    116  NE  ARG A  16     -15.933  13.472  -1.867
ATOM    117  CZ  ARG A  16     -15.551  14.701  -2.218
ATOM    118  NH1 ARG A  16     -14.326  14.915  -2.681
ATOM    119  NH2 ARG A  16     -16.395  15.722  -2.108
ATOM    120  N   GLU A  17     -13.740   6.793  -2.077
ATOM    121  CA  GLU A  17     -12.879   5.767  -2.693
ATOM    122  C   GLU A  17     -13.745   4.592  -3.092
ATOM    123  O   GLU A  17     -13.643   4.074  -4.211
ATOM    124  CB  GLU A  17     -11.817   5.252  -1.703
ATOM    125  CG  GLU A  17     -11.189   3.900  -2.124
ATOM    126  CD  GLU A  17     -10.201   3.317  -1.106
ATOM    127  OE1 GLU A  17      -9.919   2.102  -1.173
ATOM    128  OE2 GLU A  17      -9.693   4.060  -0.248
ATOM    129  N   VAL A  18     -14.576   4.163  -2.146
ATOM    130  CA  VAL A  18     -15.511   3.061  -2.336
ATOM    131  C   VAL A  18     -16.577   3.482  -3.346
ATOM    132  O   VAL A  18     -16.956   2.706  -4.198
ATOM    133  CB  VAL A  18     -16.228   2.666  -0.974
ATOM    134  CG1 VAL A  18     -17.482   1.813  -1.246
ATOM    135  CG2 VAL A  18     -15.255   1.883  -0.091
ATOM    136  N   MET A  19     -17.073   4.712  -3.210
ATOM    137  CA  MET A  19     -18.116   5.241  -4.095
ATOM    138  C   MET A  19     -17.607   5.175  -5.541
ATOM    139  O   MET A  19     -18.313   4.741  -6.441
ATOM    140  CB  MET A  19     -18.443   6.693  -3.689
ATOM    141  CG  MET A  19     -19.907   7.021  -3.252
ATOM    142  SD  MET A  19     -20.630   8.353  -4.316
ATOM    143  CE  MET A  19     -19.320   9.541  -4.402
ATOM    144  N   GLU A  20     -16.364   5.566  -5.772
ATOM    145  CA  GLU A  20     -15.874   5.502  -7.137
ATOM    146  C   GLU A  20     -15.661   4.083  -7.619
ATOM    147  O   GLU A  20     -15.915   3.777  -8.792
ATOM    148  CB  GLU A  20     -14.631   6.350  -7.301
ATOM    149  CG  GLU A  20     -14.993   7.838  -7.209
ATOM    150  CD  GLU A  20     -16.269   8.191  -8.004
ATOM    151  OE1 GLU A  20     -17.311   8.483  -7.361
ATOM    152  OE2 GLU A  20     -16.229   8.170  -9.269
ATOM    153  N   LYS A  21     -15.212   3.189  -6.738
ATOM    154  CA  LYS A  21     -15.069   1.808  -7.163
ATOM    155  C   LYS A  21     -16.442   1.220  -7.422
ATOM    156  O   LYS A  21     -16.614   0.415  -8.335
ATOM    157  CB  LYS A  21     -14.377   0.948  -6.110
ATOM    158  CG  LYS A  21     -12.870   1.159  -6.013
ATOM    159  CD  LYS A  21     -12.303   0.191  -4.944
ATOM    160  CE  LYS A  21     -10.776   0.225  -4.886
ATOM    161  NZ  LYS A  21     -10.171   1.453  -4.308
ATOM    162  N   LEU A  22     -17.422   1.617  -6.606
ATOM    163  CA  LEU A  22     -18.777   1.109  -6.788
ATOM    164  C   LEU A  22     -19.388   1.608  -8.079
ATOM    165  O   LEU A  22     -19.926   0.841  -8.837
ATOM    166  CB  LEU A  22     -19.691   1.501  -5.604
ATOM    167  CG  LEU A  22     -19.424   0.794  -4.277
ATOM    168  CD1 LEU A  22     -20.198   1.493  -3.187
ATOM    169  CD2 LEU A  22     -19.818  -0.665  -4.387
ATOM    170  N   LEU A  23     -19.294   2.917  -8.322
ATOM    171  CA  LEU A  23     -19.883   3.479  -9.521
ATOM    172  C   LEU A  23     -19.309   2.887 -10.801
ATOM    173  O   LEU A  23     -19.974   2.868 -11.834
ATOM    174  CB  LEU A  23     -19.699   4.998  -9.520
ATOM    175  CG  LEU A  23     -20.846   5.676  -8.780
ATOM    176  CD1 LEU A  23     -20.499   7.161  -8.561
ATOM    177  CD2 LEU A  23     -22.172   5.469  -9.562
ATOM    178  N   ALA A  24     -18.071   2.393 -10.733
ATOM    179  CA  ALA A  24     -17.442   1.813 -11.921
ATOM    180  C   ALA A  24     -18.004   0.436 -12.236
ATOM    181  O   ALA A  24     -17.811  -0.097 -13.320
ATOM    182  CB  ALA A  24     -15.933   1.741 -11.732
ATOM    183  N   MET A  25     -18.731  -0.135 -11.272
ATOM    184  CA  MET A  25     -19.287  -1.473 -11.499
ATOM    185  C   MET A  25     -20.545  -1.396 -12.335
ATOM    186  O   MET A  25     -21.421  -0.553 -12.114
ATOM    187  CB  MET A  25     -19.594  -2.172 -10.170
ATOM    188  CG  MET A  25     -18.388  -2.409  -9.308
ATOM    189  SD  MET A  25     -18.784  -3.016  -7.671
ATOM    190  CE  MET A  25     -17.107  -3.128  -6.966
ATOM    191  N   PRO A  26     -20.681  -2.300 -13.307
ATOM    192  CA  PRO A  26     -21.870  -2.245 -14.145
ATOM    193  C   PRO A  26     -23.239  -2.337 -13.447
ATOM    194  O   PRO A  26     -24.201  -1.730 -13.882
ATOM    195  CB  PRO A  26     -21.604  -3.351 -15.184
ATOM    196  CG  PRO A  26     -20.782  -4.304 -14.461
ATOM    197  CD  PRO A  26     -19.827  -3.453 -13.654
ATOM    198  N   GLU A  27     -23.296  -3.065 -12.345
ATOM    199  CA  GLU A  27     -24.545  -3.199 -11.624
ATOM    200  C   GLU A  27     -24.971  -1.907 -10.917
ATOM    201  O   GLU A  27     -26.155  -1.714 -10.652
ATOM    202  CB  GLU A  27     -24.417  -4.262 -10.541
ATOM    203  CG  GLU A  27     -24.206  -5.670 -11.059
ATOM    204  CD  GLU A  27     -22.756  -6.001 -11.359
ATOM    205  OE1 GLU A  27     -21.843  -5.132 -11.182
ATOM    206  OE2 GLU A  27     -22.549  -7.164 -11.773
ATOM    207  N   VAL A  28     -23.988  -1.076 -10.565
ATOM    208  CA  VAL A  28     -24.238   0.131  -9.804
ATOM    209  C   VAL A  28     -24.657   1.283 -10.689
ATOM    210  O   VAL A  28     -23.881   1.717 -11.562
ATOM    211  CB  VAL A  28     -23.016   0.519  -8.959
ATOM    212  CG1 VAL A  28     -23.273   1.851  -8.250
ATOM    213  CG2 VAL A  28     -22.735  -0.583  -7.947
ATOM    214  N   LYS A  29     -25.869   1.775 -10.441
ATOM    215  CA  LYS A  29     -26.419   2.844 -11.260
ATOM    216  C   LYS A  29     -26.323   4.220 -10.665
ATOM    217  O   LYS A  29     -26.220   5.215 -11.406
ATOM    218  CB  LYS A  29     -27.876   2.547 -11.613
ATOM    219  CG  LYS A  29     -28.077   1.163 -12.253
ATOM    220  CD  LYS A  29     -27.098   0.895 -13.421
ATOM    221  CE  LYS A  29     -27.163  -0.549 -14.013
ATOM    222  NZ  LYS A  29     -28.349  -0.812 -14.826
ATOM    223  N   GLU A  30     -26.362   4.301  -9.336
ATOM    224  CA  GLU A  30     -26.272   5.579  -8.638
ATOM    225  C   GLU A  30     -25.651   5.284  -7.288
ATOM    226  O   GLU A  30     -25.820   4.190  -6.757
ATOM    227  CB  GLU A  30     -27.655   6.176  -8.332
ATOM    228  CG  GLU A  30     -28.525   6.343  -9.533
ATOM    229  CD  GLU A  30     -29.932   6.747  -9.170
ATOM    230  OE1 GLU A  30     -30.171   7.178  -8.021
ATOM    231  OE2 GLU A  30     -30.803   6.641 -10.055
ATOM    232  N   ALA A  31     -24.938   6.262  -6.746
ATOM    233  CA  ALA A  31     -24.319   6.133  -5.432
ATOM    234  C   ALA A  31     -24.314   7.518  -4.774
ATOM    235  O   ALA A  31     -24.133   8.570  -5.436
ATOM    236  CB  ALA A  31     -22.888   5.621  -5.536
ATOM    237  N   TYR A  32     -24.549   7.526  -3.461
ATOM    238  CA  TYR A  32     -24.565   8.761  -2.701
ATOM    239  C   TYR A  32     -23.894   8.595  -1.367
ATOM    240  O   TYR A  32     -24.190   7.657  -0.630
ATOM    241  CB  TYR A  32     -25.989   9.187  -2.388
ATOM    242  CG  TYR A  32     -26.876   9.311  -3.586
ATOM    243  CD1 TYR A  32     -27.158  10.552  -4.139
ATOM    244  CD2 TYR A  32     -27.470   8.181  -4.134
ATOM    245  CE1 TYR A  32     -28.049  10.649  -5.245
ATOM    246  CE2 TYR A  32     -28.342   8.266  -5.211
ATOM    247  CZ  TYR A  32     -28.618   9.496  -5.754
ATOM    248  OH  TYR A  32     -29.477   9.505  -6.837
ATOM    249  N   VAL A  33     -22.982   9.503  -1.074
ATOM    250  CA  VAL A  33     -22.396   9.584   0.279
ATOM    251  C   VAL A  33     -23.486  10.311   1.070
ATOM    252  O   VAL A  33     -24.027  11.348   0.646
ATOM    253  CB  VAL A  33     -21.120  10.425   0.282
ATOM    254  CG1 VAL A  33     -20.626  10.611   1.713
ATOM    255  CG2 VAL A  33     -20.073   9.731  -0.563
ATOM    256  N   VAL A  34     -23.811   9.786   2.248
ATOM    257  CA  VAL A  34     -24.871  10.366   3.062
ATOM    258  C   VAL A  34     -24.518  10.376   4.535
ATOM    259  O   VAL A  34     -23.584   9.663   5.006
ATOM    260  CB  VAL A  34     -26.228   9.567   2.973
ATOM    261  CG1 VAL A  34     -26.859   9.748   1.575
ATOM    262  CG2 VAL A  34     -25.978   8.057   3.231
ATOM    263  N   TYR A  35     -25.260  11.212   5.260
ATOM    264  CA  TYR A  35     -25.148  11.281   6.719
ATOM    265  C   TYR A  35     -26.449  10.771   7.333
ATOM    266  O   TYR A  35     -27.545  11.151   6.913
ATOM    267  CB  TYR A  35     -24.915  12.706   7.208
ATOM    268  CG  TYR A  35     -23.506  13.206   7.110
ATOM    269  CD1 TYR A  35     -23.210  14.484   7.541
ATOM    270  CD2 TYR A  35     -22.466  12.409   6.622
ATOM    271  CE1 TYR A  35     -21.914  14.979   7.499
ATOM    272  CE2 TYR A  35     -21.164  12.889   6.561
ATOM    273  CZ  TYR A  35     -20.895  14.173   6.998
ATOM    274  OH  TYR A  35     -19.618  14.716   6.904
ATOM    275  N   GLY A  36     -26.318   9.920   8.342
ATOM    276  CA  GLY A  36     -27.477   9.342   8.981
ATOM    277  C   GLY A  36     -27.063   7.977   9.519
ATOM    278  O   GLY A  36     -25.903   7.784   9.852
ATOM    279  N   GLU A  37     -27.995   7.038   9.570
ATOM    280  CA  GLU A  37     -27.748   5.673  10.050
ATOM    281  C   GLU A  37     -26.720   4.941   9.166
ATOM    282  O   GLU A  37     -25.946   4.083   9.619
ATOM    283  CB  GLU A  37     -29.079   4.922  10.062
ATOM    284  CG  GLU A  37     -28.987   3.484  10.482
ATOM    285  CD  GLU A  37     -30.343   2.845  10.620
ATOM    286  OE1 GLU A  37     -31.363   3.567  10.556
ATOM    287  OE2 GLU A  37     -30.398   1.606  10.798
ATOM    288  N   TYR A  38     -26.728   5.252   7.872
ATOM    289  CA  TYR A  38     -25.789   4.663   6.938
ATOM    290  C   TYR A  38     -24.908   5.746   6.328
ATOM    291  O   TYR A  38     -25.248   6.944   6.376
ATOM    292  CB  TYR A  38     -26.559   3.928   5.844
ATOM    293  CG  TYR A  38     -27.332   2.733   6.376
ATOM    294  CD1 TYR A  38     -26.701   1.501   6.565
ATOM    295  CD2 TYR A  38     -28.671   2.854   6.716
ATOM    296  CE1 TYR A  38     -27.397   0.399   7.097
ATOM    297  CE2 TYR A  38     -29.385   1.757   7.247
ATOM    298  CZ  TYR A  38     -28.737   0.552   7.425
ATOM    299  OH  TYR A  38     -29.444  -0.517   7.915
ATOM    300  N   ASP A  39     -23.775   5.324   5.778
ATOM    301  CA  ASP A  39     -22.790   6.202   5.158
ATOM    302  C   ASP A  39     -22.869   6.337   3.666
ATOM    303  O   ASP A  39     -22.399   7.334   3.094
ATOM    304  CB  ASP A  39     -21.379   5.703   5.506
ATOM    305  CG  ASP A  39     -21.153   5.632   6.998
ATOM    306  OD1 ASP A  39     -21.261   6.697   7.656
ATOM    307  OD2 ASP A  39     -20.855   4.535   7.506
ATOM    308  N   LEU A  40     -23.378   5.284   3.028
ATOM    309  CA  LEU A  40     -23.461   5.277   1.577
ATOM    310  C   LEU A  40     -24.726   4.569   1.148
ATOM    311  O   LEU A  40     -25.139   3.603   1.775
ATOM    312  CB  LEU A  40     -22.228   4.543   0.980
ATOM    313  CG  LEU A  40     -21.925   4.479  -0.525
ATOM    314  CD1 LEU A  40     -21.848   5.890  -1.106
ATOM    315  CD2 LEU A  40     -20.596   3.732  -0.744
ATOM    316  N   ILE A  41     -25.371   5.081   0.102
ATOM    317  CA  ILE A  41     -26.561   4.434  -0.453
ATOM    318  C   ILE A  41     -26.275   4.217  -1.932
ATOM    319  O   ILE A  41     -25.878   5.133  -2.641
ATOM    320  CB  ILE A  41     -27.800   5.286  -0.368
ATOM    321  CG1 ILE A  41     -28.189   5.489   1.076
ATOM    322  CG2 ILE A  41     -28.981   4.551  -1.132
ATOM    323  CD1 ILE A  41     -29.424   6.323   1.226
ATOM    324  N   VAL A  42     -26.496   2.998  -2.396
ATOM    325  CA  VAL A  42     -26.228   2.671  -3.786
ATOM    326  C   VAL A  42     -27.460   2.022  -4.412
ATOM    327  O   VAL A  42     -28.150   1.215  -3.769
ATOM    328  CB  VAL A  42     -25.006   1.734  -3.870
ATOM    329  CG1 VAL A  42     -23.889   2.291  -2.946
ATOM    330  CG2 VAL A  42     -25.361   0.316  -3.496
ATOM    331  N   LYS A  43     -27.798   2.430  -5.633
ATOM    332  CA  LYS A  43     -28.941   1.853  -6.347
ATOM    333  C   LYS A  43     -28.323   0.890  -7.347
ATOM    334  O   LYS A  43     -27.464   1.269  -8.144
ATOM    335  CB  LYS A  43     -29.793   2.903  -7.123
ATOM    336  CG  LYS A  43     -31.116   2.304  -7.684
ATOM    337  CD  LYS A  43     -31.938   3.302  -8.543
ATOM    338  CE  LYS A  43     -33.303   2.731  -8.911
ATOM    339  NZ  LYS A  43     -33.907   3.574  -9.998
ATOM    340  N   VAL A  44     -28.758  -0.366  -7.293
ATOM    341  CA  VAL A  44     -28.277  -1.382  -8.227
ATOM    342  C   VAL A  44     -29.430  -2.020  -8.991
ATOM    343  O   VAL A  44     -30.583  -2.037  -8.548
ATOM    344  CB  VAL A  44     -27.545  -2.528  -7.509
ATOM    345  CG1 VAL A  44     -26.301  -2.027  -6.834
ATOM    346  CG2 VAL A  44     -28.453  -3.165  -6.499
ATOM    347  N   GLU A  45     -29.101  -2.474 -10.197
ATOM    348  CA  GLU A  45     -30.032  -3.224 -11.040
ATOM    349  C   GLU A  45     -29.268  -4.484 -11.492
ATOM    350  O   GLU A  45     -28.116  -4.412 -11.942
ATOM    351  CB  GLU A  45     -30.496  -2.378 -12.258
ATOM    352  CG  GLU A  45     -31.341  -1.173 -11.858
ATOM    353  CD  GLU A  45     -31.677  -0.230 -13.021
ATOM    354  OE1 GLU A  45     -30.974  -0.274 -14.048
ATOM    355  OE2 GLU A  45     -32.633   0.552 -12.884
ATOM    356  N   THR A  46     -29.918  -5.632 -11.352
ATOM    357  CA  THR A  46     -29.341  -6.925 -11.736
ATOM    358  C   THR A  46     -30.384  -7.735 -12.500
ATOM    359  O   THR A  46     -31.579  -7.459 -12.407
ATOM    360  CB  THR A  46     -28.853  -7.732 -10.500
ATOM    361  OG1 THR A  46     -29.953  -8.003  -9.622
ATOM    362  CG2 THR A  46     -27.735  -6.958  -9.755
ATOM    363  N   ASP A  47     -29.939  -8.747 -13.241
ATOM    364  CA  ASP A  47     -30.878  -9.551 -14.011
ATOM    365  C   ASP A  47     -31.833 -10.352 -13.136
ATOM    366  O   ASP A  47     -33.036 -10.461 -13.408
ATOM    367  CB  ASP A  47     -30.088 -10.510 -14.903
ATOM    368  CG  ASP A  47     -29.320  -9.797 -15.991
ATOM    369  OD1 ASP A  47     -29.582  -8.595 -16.229
ATOM    370  OD2 ASP A  47     -28.457 -10.451 -16.622
ATOM    371  N   THR A  48     -31.275 -10.936 -12.094
ATOM    372  CA  THR A  48     -31.996 -11.805 -11.190
ATOM    373  C   THR A  48     -31.636 -11.519  -9.746
ATOM    374  O   THR A  48     -30.654 -10.802  -9.448
ATOM    375  CB  THR A  48     -31.599 -13.294 -11.440
ATOM    376  OG1 THR A  48     -30.210 -13.487 -11.070
ATOM    377  CG2 THR A  48     -31.741 -13.642 -12.949
ATOM    378  N   LEU A  49     -32.428 -12.075  -8.840
ATOM    379  CA  LEU A  49     -32.135 -11.978  -7.411
ATOM    380  C   LEU A  49     -30.851 -12.716  -7.074
ATOM    381  O   LEU A  49     -30.080 -12.298  -6.199
ATOM    382  CB  LEU A  49     -33.281 -12.532  -6.554
ATOM    383  CG  LEU A  49     -34.391 -11.563  -6.233
ATOM    384  CD1 LEU A  49     -35.291 -12.246  -5.196
ATOM    385  CD2 LEU A  49     -33.834 -10.232  -5.630
ATOM    386  N   LYS A  50     -30.598 -13.835  -7.746
ATOM    387  CA  LYS A  50     -29.385 -14.574  -7.494
ATOM    388  C   LYS A  50     -28.185 -13.675  -7.804
ATOM    389  O   LYS A  50     -27.196 -13.667  -7.069
ATOM    390  CB  LYS A  50     -29.374 -15.839  -8.366
ATOM    391  CG  LYS A  50     -28.083 -16.600  -8.281
ATOM    392  CD  LYS A  50     -28.213 -17.957  -8.920
ATOM    393  CE  LYS A  50     -26.851 -18.613  -9.055
ATOM    394  NZ  LYS A  50     -26.976 -20.031  -9.478
ATOM    395  N   ASP A  51     -28.281 -12.904  -8.884
ATOM    396  CA  ASP A  51     -27.192 -11.993  -9.228
ATOM    397  C   ASP A  51     -27.020 -10.918  -8.147
ATOM    398  O   ASP A  51     -25.897 -10.550  -7.798
ATOM    399  CB  ASP A  51     -27.447 -11.319 -10.586
ATOM    400  CG  ASP A  51     -27.316 -12.286 -11.759
ATOM    401  OD1 ASP A  51     -26.408 -13.135 -11.716
ATOM    402  OD2 ASP A  51     -28.108 -12.169 -12.711
ATOM    403  N   LEU A  52     -28.126 -10.396  -7.647
ATOM    404  CA  LEU A  52     -28.039  -9.393  -6.586
ATOM    405  C   LEU A  52     -27.400  -9.998  -5.331
ATOM    406  O   LEU A  52     -26.592  -9.339  -4.682
ATOM    407  CB  LEU A  52     -29.432  -8.849  -6.290
ATOM    408  CG  LEU A  52     -29.515  -7.909  -5.079
ATOM    409  CD1 LEU A  52     -28.622  -6.677  -5.324
ATOM    410  CD2 LEU A  52     -30.990  -7.549  -4.806
ATOM    411  N   ASP A  53     -27.788 -11.220  -4.974
ATOM    412  CA  ASP A  53     -27.250 -11.886  -3.803
ATOM    413  C   ASP A  53     -25.745 -12.043  -3.924
ATOM    414  O   ASP A  53     -25.000 -11.783  -2.971
ATOM    415  CB  ASP A  53     -27.931 -13.252  -3.645
ATOM    416  CG  ASP A  53     -27.790 -13.802  -2.257
ATOM    417  OD1 ASP A  53     -27.786 -13.011  -1.288
ATOM    418  OD2 ASP A  53     -27.688 -15.033  -2.135
ATOM    419  N   GLN A  54     -25.280 -12.456  -5.100
ATOM    420  CA  GLN A  54     -23.859 -12.616  -5.309
ATOM    421  C   GLN A  54     -23.145 -11.284  -5.250
ATOM    422  O   GLN A  54     -22.033 -11.206  -4.727
ATOM    423  CB  GLN A  54     -23.597 -13.346  -6.625
ATOM    424  CG  GLN A  54     -24.127 -14.755  -6.529
ATOM    425  CD  GLN A  54     -23.878 -15.578  -7.770
ATOM    426  OE1 GLN A  54     -23.247 -15.119  -8.724
ATOM    427  NE2 GLN A  54     -24.368 -16.813  -7.760
ATOM    428  N   PHE A  55     -23.758 -10.226  -5.757
ATOM    429  CA  PHE A  55     -23.128  -8.913  -5.673
ATOM    430  C   PHE A  55     -22.938  -8.514  -4.211
ATOM    431  O   PHE A  55     -21.864  -8.030  -3.828
ATOM    432  CB  PHE A  55     -24.018  -7.892  -6.380
ATOM    433  CG  PHE A  55     -23.448  -6.509  -6.415
ATOM    434  CD1 PHE A  55     -22.595  -6.140  -7.449
ATOM    435  CD2 PHE A  55     -23.733  -5.581  -5.409
ATOM    436  CE1 PHE A  55     -22.035  -4.860  -7.485
ATOM    437  CE2 PHE A  55     -23.167  -4.280  -5.431
ATOM    438  CZ  PHE A  55     -22.322  -3.934  -6.480
ATOM    439  N   ILE A  56     -23.984  -8.686  -3.405
ATOM    440  CA  ILE A  56     -23.948  -8.313  -2.000
ATOM    441  C   ILE A  56     -22.987  -9.148  -1.168
ATOM    442  O   ILE A  56     -22.261  -8.598  -0.347
ATOM    443  CB  ILE A  56     -25.376  -8.459  -1.390
ATOM    444  CG1 ILE A  56     -26.289  -7.371  -1.967
ATOM    445  CG2 ILE A  56     -25.329  -8.392   0.151
ATOM    446  CD1 ILE A  56     -27.739  -7.521  -1.574
ATOM    447  N   THR A  57     -22.959 -10.461  -1.364
ATOM    448  CA  THR A  57     -22.088 -11.246  -0.490
ATOM    449  C   THR A  57     -20.683 -11.497  -1.042
ATOM    450  O   THR A  57     -19.718 -11.631  -0.257
ATOM    451  CB  THR A  57     -22.774 -12.556  -0.095
ATOM    452  OG1 THR A  57     -22.821 -13.385  -1.247
ATOM    453  CG2 THR A  57     -24.225 -12.310   0.420
ATOM    454  N   GLU A  58     -20.531 -11.490  -2.358
ATOM    455  CA  GLU A  58     -19.203 -11.666  -2.942
ATOM    456  C   GLU A  58     -18.510 -10.387  -3.385
ATOM    457  O   GLU A  58     -17.411 -10.096  -2.922
ATOM    458  CB  GLU A  58     -19.234 -12.599  -4.139
ATOM    459  CG  GLU A  58     -19.923 -13.930  -3.875
ATOM    460  CD  GLU A  58     -19.918 -14.829  -5.113
ATOM    461  OE1 GLU A  58     -20.834 -15.660  -5.290
ATOM    462  OE2 GLU A  58     -18.981 -14.717  -5.920
ATOM    463  N   LYS A  59     -19.140  -9.637  -4.283
ATOM    464  CA  LYS A  59     -18.491  -8.426  -4.791
ATOM    465  C   LYS A  59     -18.197  -7.401  -3.711
ATOM    466  O   LYS A  59     -17.119  -6.827  -3.688
ATOM    467  CB  LYS A  59     -19.335  -7.797  -5.895
ATOM    468  CG  LYS A  59     -18.552  -6.826  -6.770
ATOM    469  CD  LYS A  59     -19.017  -6.963  -8.217
ATOM    470  CE  LYS A  59     -18.155  -6.208  -9.202
ATOM    471  NZ  LYS A  59     -18.806  -6.201 -10.566
ATOM    472  N   ILE A  60     -19.147  -7.160  -2.812
ATOM    473  CA  ILE A  60     -18.916  -6.184  -1.756
ATOM    474  C   ILE A  60     -17.775  -6.606  -0.830
ATOM    475  O   ILE A  60     -17.060  -5.746  -0.310
ATOM    476  CB  ILE A  60     -20.197  -5.919  -0.939
ATOM    477  CG1 ILE A  60     -21.222  -5.223  -1.841
ATOM    478  CG2 ILE A  60     -19.882  -5.043   0.294
ATOM    479  CD1 ILE A  60     -20.723  -3.973  -2.539
ATOM    480  N   ARG A  61     -17.570  -7.916  -0.646
ATOM    481  CA  ARG A  61     -16.459  -8.356   0.191
ATOM    482  C   ARG A  61     -15.070  -8.087  -0.400
ATOM    483  O   ARG A  61     -14.060  -8.281   0.285
ATOM    484  CB  ARG A  61     -16.637  -9.849   0.560
ATOM    485  CG  ARG A  61     -17.531 -10.009   1.767
ATOM    486  CD  ARG A  61     -17.521 -11.462   2.270
ATOM    487  NE  ARG A  61     -18.164 -11.608   3.562
ATOM    488  CZ  ARG A  61     -19.466 -11.862   3.719
ATOM    489  NH1 ARG A  61     -20.237 -11.991   2.632
ATOM    490  NH2 ARG A  61     -19.979 -12.023   4.948
ATOM    491  N   LYS A  62     -15.008  -7.638  -1.656
ATOM    492  CA  LYS A  62     -13.709  -7.284  -2.261
ATOM    493  C   LYS A  62     -13.272  -5.933  -1.708
ATOM    494  O   LYS A  62     -12.115  -5.539  -1.882
ATOM    495  CB  LYS A  62     -13.806  -7.196  -3.803
ATOM    496  CG  LYS A  62     -14.168  -8.529  -4.471
ATOM    497  CD  LYS A  62     -14.249  -8.438  -5.999
ATOM    498  CE  LYS A  62     -12.894  -8.113  -6.582
ATOM    499  NZ  LYS A  62     -11.842  -8.953  -5.950
ATOM    500  N   MET A  63     -14.190  -5.225  -1.040
ATOM    501  CA  MET A  63     -13.900  -3.916  -0.455
ATOM    502  C   MET A  63     -14.114  -3.999   1.047
ATOM    503  O   MET A  63     -15.190  -3.693   1.554
ATOM    504  CB  MET A  63     -14.819  -2.848  -1.069
ATOM    505  CG  MET A  63     -14.547  -2.656  -2.551
ATOM    506  SD  MET A  63     -15.844  -1.729  -3.405
ATOM    507  CE  MET A  63     -17.064  -3.026  -3.458
ATOM    508  N   PRO A  64     -13.080  -4.400   1.802
ATOM    509  CA  PRO A  64     -13.272  -4.497   3.253
ATOM    510  C   PRO A  64     -13.588  -3.190   3.977
ATOM    511  O   PRO A  64     -13.926  -3.183   5.158
ATOM    512  CB  PRO A  64     -11.986  -5.180   3.731
ATOM    513  CG  PRO A  64     -10.956  -4.756   2.707
ATOM    514  CD  PRO A  64     -11.727  -4.814   1.390
ATOM    515  N   GLU A  65     -13.513  -2.091   3.232
ATOM    516  CA  GLU A  65     -13.866  -0.796   3.797
ATOM    517  C   GLU A  65     -15.381  -0.773   4.079
ATOM    518  O   GLU A  65     -15.880   0.013   4.890
ATOM    519  CB  GLU A  65     -13.536   0.330   2.806
ATOM    520  CG  GLU A  65     -12.054   0.539   2.501
ATOM    521  CD  GLU A  65     -11.484  -0.426   1.491
ATOM    522  OE1 GLU A  65     -12.241  -1.211   0.899
ATOM    523  OE2 GLU A  65     -10.252  -0.393   1.274
ATOM    524  N   ILE A  66     -16.122  -1.630   3.382
ATOM    525  CA  ILE A  66     -17.567  -1.708   3.590
ATOM    526  C   ILE A  66     -17.805  -2.724   4.720
ATOM    527  O   ILE A  66     -17.584  -3.932   4.546
ATOM    528  CB  ILE A  66     -18.293  -2.139   2.306
ATOM    529  CG1 ILE A  66     -18.028  -1.128   1.180
ATOM    530  CG2 ILE A  66     -19.781  -2.233   2.590
ATOM    531  CD1 ILE A  66     -18.520  -1.539  -0.198
ATOM    532  N   GLN A  67     -18.248  -2.243   5.864
ATOM    533  CA  GLN A  67     -18.430  -3.074   7.070
ATOM    534  C   GLN A  67     -19.784  -3.720   7.266
ATOM    535  O   GLN A  67     -19.890  -4.783   7.922
ATOM    536  CB  GLN A  67     -18.069  -2.223   8.324
ATOM    537  CG  GLN A  67     -16.693  -1.635   8.272
ATOM    538  CD  GLN A  67     -16.426  -0.674   9.412
ATOM    539  OE1 GLN A  67     -17.352  -0.119  10.000
ATOM    540  NE2 GLN A  67     -15.156  -0.458   9.715
ATOM    541  N   MET A  68     -20.837  -3.106   6.715
ATOM    542  CA  MET A  68     -22.168  -3.641   6.888
ATOM    543  C   MET A  68     -23.048  -3.161   5.751
ATOM    544  O   MET A  68     -22.880  -2.047   5.266
ATOM    545  CB  MET A  68     -22.768  -3.180   8.235
ATOM    546  CG  MET A  68     -24.097  -3.834   8.626
ATOM    547  SD  MET A  68     -25.560  -2.952   8.022
ATOM    548  CE  MET A  68     -26.000  -1.917   9.483
ATOM    549  N   THR A  69     -23.893  -4.050   5.257
ATOM    550  CA  THR A  69     -24.878  -3.648   4.261
ATOM    551  C   THR A  69     -26.242  -4.194   4.643
ATOM    552  O   THR A  69     -26.353  -5.262   5.292
ATOM    553  CB  THR A  69     -24.568  -4.140   2.818
ATOM    554  OG1 THR A  69     -24.710  -5.577   2.726
ATOM    555  CG2 THR A  69     -23.153  -3.727   2.372
ATOM    556  N   SER A  70     -27.269  -3.427   4.271
ATOM    557  CA  SER A  70     -28.682  -3.815   4.435
ATOM    558  C   SER A  70     -29.306  -3.468   3.082
ATOM    559  O   SER A  70     -29.280  -2.301   2.671
ATOM    560  CB  SER A  70     -29.390  -3.044   5.549
ATOM    561  OG  SER A  70     -30.727  -3.509   5.712
ATOM    562  N   THR A  71     -29.890  -4.449   2.411
ATOM    563  CA  THR A  71     -30.435  -4.218   1.065
ATOM    564  C   THR A  71     -31.963  -4.208   1.028
ATOM    565  O   THR A  71     -32.615  -5.057   1.656
ATOM    566  CB  THR A  71     -29.886  -5.275   0.133
ATOM    567  OG1 THR A  71     -28.453  -5.196   0.125
ATOM    568  CG2 THR A  71     -30.388  -5.079  -1.318
ATOM    569  N   MET A  72     -32.524  -3.227   0.322
ATOM    570  CA  MET A  72     -33.995  -3.073   0.198
ATOM    571  C   MET A  72     -34.353  -3.412  -1.261
ATOM    572  O   MET A  72     -33.935  -2.675  -2.150
ATOM    573  CB  MET A  72     -34.389  -1.611   0.460
ATOM    574  CG  MET A  72     -33.849  -0.965   1.741
ATOM    575  SD  MET A  72     -34.588  -1.646   3.220
ATOM    576  CE  MET A  72     -33.212  -1.300   4.390
ATOM    577  N   ILE A  73     -35.065  -4.526  -1.524
ATOM    578  CA  ILE A  73     -35.458  -4.899  -2.914
ATOM    579  C   ILE A  73     -36.737  -4.172  -3.312
ATOM    580  O   ILE A  73     -37.749  -4.268  -2.627
ATOM    581  CB  ILE A  73     -35.718  -6.428  -3.044
ATOM    582  CG1 ILE A  73     -34.460  -7.220  -2.704
ATOM    583  CG2 ILE A  73     -36.170  -6.763  -4.450
ATOM    584  CD1 ILE A  73     -34.717  -8.711  -2.452
ATOM    585  N   ALA A  74     -36.704  -3.445  -4.420
ATOM    586  CA  ALA A  74     -37.914  -2.732  -4.857
ATOM    587  C   ALA A  74     -38.966  -3.723  -5.375
ATOM    588  O   ALA A  74     -38.656  -4.567  -6.232
ATOM    589  CB  ALA A  74     -37.535  -1.736  -5.949
ATOM    590  N   ILE A  75     -40.176  -3.622  -4.824
ATOM    591  CA  ILE A  75     -41.284  -4.455  -5.283
ATOM    592  C   ILE A  75     -42.388  -3.589  -5.900
ATOM    593  O   ILE A  75     -43.306  -4.118  -6.500
ATOM    594  CB  ILE A  75     -41.823  -5.376  -4.173
ATOM    595  CG1 ILE A  75     -42.162  -4.600  -2.894
ATOM    596  CG2 ILE A  75     -40.758  -6.430  -3.866
ATOM    597  CD1 ILE A  75     -42.893  -5.488  -1.846
ATOM    598  N   LEU A  76     -42.299  -2.263  -5.742
ATOM    599  CA  LEU A  76     -43.234  -1.336  -6.379
ATOM    600  C   LEU A  76     -42.499   0.018  -6.353
ATOM    601  O   LEU A  76     -41.762   0.336  -5.416
ATOM    602  CB  LEU A  76     -44.539  -1.223  -5.579
ATOM    603  CG  LEU A  76     -45.702  -0.616  -6.412
ATOM    604  CD1 LEU A  76     -46.246  -1.651  -7.384
ATOM    605  CD2 LEU A  76     -46.802  -0.110  -5.498
ATOM    606  N   GLU A  77     -42.698   0.843  -7.379
ATOM    607  CA  GLU A  77     -42.070   2.161  -7.370
ATOM    608  C   GLU A  77     -42.816   3.179  -8.210
ATOM    609  O   GLU A  77     -43.936   2.912  -8.651
ATOM    610  CB  GLU A  77     -40.557   2.095  -7.691
ATOM    611  CG  GLU A  77     -40.131   1.228  -8.841
ATOM    612  CD  GLU A  77     -40.392   1.886 -10.142
ATOM    613  OE1 GLU A  77     -39.450   2.464 -10.703
ATOM    614  OE2 GLU A  77     -41.557   1.830 -10.574
ATOM    615  N   HIS A  78     -42.185   4.322  -8.460
ATOM    616  CA  HIS A  78     -42.881   5.431  -9.089
ATOM    617  C   HIS A  78     -43.326   5.273 -10.505
ATOM    618  O   HIS A  78     -44.065   6.109 -11.014
ATOM    619  CB  HIS A  78     -42.087   6.727  -8.870
ATOM    620  CG  HIS A  78     -40.667   6.614  -9.267
ATOM    621  ND1 HIS A  78     -39.739   5.992  -8.468
ATOM    622  CD2 HIS A  78     -40.012   6.981 -10.397
ATOM    623  CE1 HIS A  78     -38.570   5.981  -9.081
ATOM    624  NE2 HIS A  78     -38.712   6.577 -10.257
ATOM    625  N   HIS A  79     -42.905   4.201 -11.146
ATOM    626  CA  HIS A  79     -43.385   3.936 -12.485
ATOM    627  C   HIS A  79     -44.668   3.147 -12.454
ATOM    628  O   HIS A  79     -45.245   2.876 -13.508
ATOM    629  CB  HIS A  79     -42.330   3.201 -13.299
ATOM    630  CG  HIS A  79     -41.144   4.040 -13.621
ATOM    631  ND1 HIS A  79     -39.978   3.982 -12.882
ATOM    632  CD2 HIS A  79     -40.961   5.009 -14.556
ATOM    633  CE1 HIS A  79     -39.125   4.882 -13.357
ATOM    634  NE2 HIS A  79     -39.694   5.514 -14.372
ATOM    635  N   HIS A  80     -45.124   2.720 -11.279
ATOM    636  CA  HIS A  80     -46.389   1.977 -11.220
ATOM    637  C   HIS A  80     -47.512   2.909 -11.700
ATOM    638  O   HIS A  80     -47.743   3.985 -11.148
ATOM    639  CB  HIS A  80     -46.625   1.503  -9.785
ATOM    640  CG  HIS A  80     -47.867   0.684  -9.610
ATOM    641  ND1 HIS A  80     -48.029  -0.570 -10.162
ATOM    642  CD2 HIS A  80     -48.990   0.938  -8.899
ATOM    643  CE1 HIS A  80     -49.201  -1.056  -9.788
ATOM    644  NE2 HIS A  80     -49.803  -0.163  -9.020
ATOM    645  N   HIS A  81     -48.164   2.442 -12.751
ATOM    646  CA  HIS A  81     -49.227   3.132 -13.487
ATOM    647  C   HIS A  81     -48.734   4.411 -14.156
ATOM    648  O   HIS A  81     -49.518   5.184 -14.700
ATOM    649  CB  HIS A  81     -50.435   3.450 -12.599
ATOM    650  CG  HIS A  81     -51.069   2.239 -11.956
ATOM    651  ND1 HIS A  81     -51.034   0.971 -12.510
ATOM    652  CD2 HIS A  81     -51.802   2.134 -10.822
ATOM    653  CE1 HIS A  81     -51.724   0.143 -11.735
ATOM    654  NE2 HIS A  81     -52.199   0.828 -10.706
ATOM    655  N   HIS A  82     -47.432   4.663 -14.052
ATOM    656  CA  HIS A  82     -46.826   5.874 -14.630
ATOM    657  C   HIS A  82     -45.571   5.535 -15.387
ATOM    658  O   HIS A  82     -44.442   5.833 -14.953
ATOM    659  CB  HIS A  82     -46.561   6.919 -13.532
ATOM    660  CG  HIS A  82     -47.819   7.519 -13.000
ATOM    661  ND1 HIS A  82     -48.466   8.571 -13.633
ATOM    662  CD2 HIS A  82     -48.603   7.168 -11.952
ATOM    663  CE1 HIS A  82     -49.585   8.842 -12.982
ATOM    664  NE2 HIS A  82     -49.687   8.008 -11.958
ATOM    665  N   HIS A  83     -45.761   4.898 -16.534
ATOM    666  CA  HIS A  83     -44.616   4.527 -17.347
ATOM    667  C   HIS A  83     -44.852   4.845 -18.813
ATOM    668  O   HIS A  83     -45.554   5.850 -19.032
ATOM    669  CB  HIS A  83     -44.277   3.028 -17.154
ATOM    670  CG  HIS A  83     -45.387   2.120 -17.548
ATOM    671  ND1 HIS A  83     -45.562   1.651 -18.833
ATOM    672  CD2 HIS A  83     -46.366   1.558 -16.800
ATOM    673  CE1 HIS A  83     -46.604   0.834 -18.858
ATOM    674  NE2 HIS A  83     -47.107   0.763 -17.637
ATOM    675  OXT HIS A  83     -44.324   4.123 -19.672
ATOM         CA  GLY A  84      -3.901   9.352  -1.557                
+          
ATOM         CA  GLY A  85      -6.632   8.551  -2.508                
+          
ATOM         CA  GLY A  86      -9.362   7.750  -3.459                
+          
ATOM         CA  GLY A  87     -12.092   6.950  -4.409                
+          
ATOM         CA  GLY A  88     -14.823   6.149  -5.360                
+          
ATOM         CA  GLY A  89     -17.553   5.348  -6.311                
+          
ATOM         CA  GLY A  90     -20.283   4.547  -7.262                
+          
ATOM         CA  GLY A  91     -23.014   3.746  -8.212                
+          
ATOM         CA  GLY A  92     -25.744   2.945  -9.163                
+          
ATOM         CA  GLY A  93     -28.474   2.145 -10.114                
+          
ATOM         CA  GLY A  94     -31.205   1.344 -11.065                
+          
ATOM         CA  GLY A  95     -33.935   0.543 -12.015                
+          
ATOM         CA  GLY A  96     -36.666  -0.258 -12.966                
+          
ATOM         CA  GLY A  97     -39.396  -1.059 -13.917                
+          
ATOM         CA  GLY A  98     -42.126  -1.859 -14.867                
+          
ATOM         CA  GLY A  99     -44.857  -2.660 -15.818                
+          
ATOM         CA  GLY A 100     -47.587  -3.461 -16.769                
+          
ATOM         CA  GLY A 101     -50.317  -4.262 -17.720                
+          
ATOM         CA  GLY A 102     -47.430  -2.993 -17.639                
+          
ATOM         CA  GLY A 103     -50.317  -4.262 -17.720                
+          
ATOM         CA  GLY A 104     -47.430  -2.993 -17.639                
+          
ATOM         CA  GLY A 105     -47.208  -4.303 -17.154                
+          
ATOM         CA  GLY A 106     -50.317  -4.262 -17.720                
+          
ATOM         CA  GLY A 107     -47.208  -4.303 -17.154                
+          
ATOM         CA  GLY A 108     -47.752  -3.932 -15.902                
+          
ATOM         CA  GLY A 109     -50.317  -4.262 -17.720                
+          
ATOM         CA  GLY A 110     -47.752  -3.932 -15.902                
+          
ATOM         CA  GLY A 111     -47.975  -2.622 -16.387                
+          
ATOM         CA  GLY A 112     -50.317  -4.262 -17.720                
+          
ATOM         CA  GLY A 113     -47.975  -2.622 -16.387                
+          
ATOM         CA  GLY A 114     -47.430  -2.993 -17.639                
+          
TER ARROW HEAD  
END
ENDMDL

[download]

best wishes and many thanks

Dan

  • Comment on Re^8: Polar Co-Ordinates: Rotating a 3D cartesian point around a fixed axis?
  • Download Code

Replies are listed 'Best First'.
Re^9: Polar Co-Ordinates: Rotating a 3D cartesian point around a fixed axis?
by BrowserUk (Patriarch) on Jul 02, 2012 at 13:28 UTC
    until they come into a distance of 4A

    What is the distance "4A", in the units used by the data?

    With the rise and rise of 'Social' network sites: 'Computers are making people easier to use everyday'
    Examine what is said, not who speaks -- Silence betokens consent -- Love the truth but pardon error.
    "Science is about questioning the status quo. Questioning authority".
    In the absence of evidence, opinion is indistinguishable from prejudice.

    The start of some sanity?
[reply]
      Ah yes sorry I was speaking with my biology hat on again A is angstroms, which the data is already calculated in, I just use the Elucidian distance calculation to do the check :)
[reply]
        A is angstroms, which the data is already calculated in,

        Interesting. If I set the limit calculation to 4, I get no collisions between those datasets at all. I have to increase it to 13 before I get any collisions at all.

        Which might mean my code is wrong. Or that the datasets are you provided have no collisions at that limit?

        Also, I'm not particularly impressed with your unit vector calculation. After the transform is applied to the line datapoints, they should all lie on the Z-axis. They almost do, but the discrepancies are larger than I would like to see:

        [
  [0,                     0,                     "-1.64339316511165"],
  ["-0.0575455472996209", "-0.0224071887914015", "-4.64348473502688"],
  ["-0.114768843254732",  "-0.0450882573775804", "-7.64267013501932"],
  ["-0.172842568057038",  "-0.066807562033258",  "-10.641262423793"],
  ["-0.230388115356658",  "-0.0892147508246577", "-13.6413539937082"],
  ["-0.28761141131177",   "-0.111895819410838",  "-16.6405393937007"],
  ["-0.344834707266879",  "-0.134576887997017",  "-19.6397247936931"],
  ["-0.403322450352862",  "-0.156984076788417",  "-22.6394813007782"],
  ["-0.460545746307973",  "-0.179665145374598",  "-25.6386667007706"],
  ["-0.517677275323917",  "-0.201384450030274",  "-28.6375940523744"],
  ["-0.575222822623537",  "-0.223791638821677",  "-31.6376856222897"],
  ["-0.633388314365008",  "-0.246472707407854",  "-34.6365359594519"],
  ["-0.69093386166463",   "-0.268879896199255",  "-37.6366275293672"],
  ["-0.748157157619741",  "-0.291560964785434",  "-40.6358129293596"],
  ["-0.806230882422045",  "-0.313280269441112",  "-43.6344052181333"],
  ["-0.863776429721667",  "-0.335687458232513",  "-46.6344967880485"],
  ["-0.92099972567678",   "-0.35836852681869",   "-49.633682188041"],
  ["-0.978223021631888",  "-0.381049595404871",  "-52.6328675880334"],
]

        [download]

        Close, but no cigar :) Perhaps it is just the low accuracy of the unit vector values you supplied.

        When I derive the tranform from a unit vector calculated to greater precision, and then apply the transform back to the points the unit vector was derived from, I get much more satisfying results, Ie, given list line:

        x x x x x 1 0 0
x x x x x 2 1 1
x x x x x 3 2 2
x x x x x 4 3 3
x x x x x 5 4 4
x x x x x 6 5 5
x x x x x 7 6 6
x x x x x 8 7 7
x x x x x 9 8 8
x x x x x 10 9 9
x x x x x 11 10 10

        [download]

        I calculate the unit vector as (0.57735026918962576450914878050196, 0.57735026918962576450914878050196, 0.57735026918962576450914878050196 )

        Deriving the transform from that, and applying it to the points above, I get:

        [
  [  0,                        0,                        "0.5773502691
+89626"],
  ["-5.55111512312578e-017",   0,                        "2.3094010767
+585"  ],
  ["-2.77555756156289e-016",   0,                        "4.0414518843
+2738" ],
  [" 1.66533453693773e-016",   0,                        "5.7735026918
+9626" ],
  ["-7.21644966006352e-016",   0,                        "7.5055534994
+6513" ],
  ["-7.21644966006352e-016",   0,                        "9.2376043070
+3401" ],
  [" 1.66533453693773e-016",  "4.44089209850063e-016",  "10.9696551146
+029"  ],
  ["-7.21644966006352e-016", "-4.44089209850063e-016",  "12.7017059221
+718"  ],
  ["-7.21644966006352e-016", "-4.44089209850063e-016",  "14.4337567297
+406"  ],
  ["-1.60982338570648e-015",  "4.44089209850063e-016",  "16.1658075373
+095"  ],
  ["-1.60982338570648e-015",  "4.44089209850063e-016",  "17.8978583448
+784"  ],
]

        [download]

        Which is a much more satisfying alignment between the axis of rotation and the z-axis The difference between made-up data and real-world measurements I guess :)

        With the rise and rise of 'Social' network sites: 'Computers are making people easier to use everyday'
        Examine what is said, not who speaks -- Silence betokens consent -- Love the truth but pardon error.
        "Science is about questioning the status quo. Questioning authority".
        In the absence of evidence, opinion is indistinguishable from prejudice.

        The start of some sanity?
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