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
best wishes and many thanks
Dan
| [reply]
[d/l] |
Here's the code I promised: #! perl -slw
use strict;
use Data::Dump qw[ pp ]; $Data::Dump::WIDTH = 80;
use constant { X=>0, Y=>1, Z=>2, W=>3 };
use constant { RADIUS=>0, ANGLE=>1 };
use constant PI => 3.1415926535897932384626433832795;
use constant LIM4A => 1;
sub mmMxM {
our( @A, @B );
local( *A, *B ) = @_;
my @C = map[0,0,0,0], 0..3;
for my $i ( 0 .. 3 ) {
for my $j ( 0 .. 3 ) {
$C[$i][$j] += $A[$i][$_]*$B[$_][$j] for 0 .. 3;
}
}
return \@C;
}
sub mmMxV {
our( @m, @v );
local( *m, *v ) = @_;
my @c;
push @v, 1;
$c[ 0 ] = $m[0][0]*$v[0] + $m[0][1]*$v[1] + $m[0][2]*$v[2] + $m[0]
+[3]*$v[3];
$c[ 1 ] = $m[1][0]*$v[0] + $m[1][1]*$v[1] + $m[1][2]*$v[2] + $m[1]
+[3]*$v[3];
$c[ 2 ] = $m[2][0]*$v[0] + $m[2][1]*$v[1] + $m[2][2]*$v[2] + $m[2]
+[3]*$v[3];
$c[ 3 ] = $m[3][0]*$v[0] + $m[3][1]*$v[1] + $m[3][2]*$v[2] + $m[3]
+[3]*$v[3];
pop @v; pop @c;
return \@c;
}
sub polar2Dfrom3Dvector {
my $pt = shift;
my $polar = [0,0];
$polar->[RADIUS] = sqrt( $pt->[X]**2 + $pt->[Y]**2 );
$polar->[ANGLE] = atan2( $pt->[Y], $pt->[X] ) / PI * 180;
$polar->[ANGLE] += 360 if $polar->[ANGLE] < 0;
return $polar;
}
our $LIM4A //= 4;
$/ = ""; ## para mode
my( $U, $V, $W ) = split ' ', <DATA>; # pp \@unitVec;
## build transform matrix from unit vector
my $COS1 = $U / sqrt( $U**2 + $V**2 );
my $SIN1 = $V / sqrt( $U**2 + $V**2 );
my $Txz = [ ## rotate vector around z-axis into the xz plane
[ $COS1, $SIN1, 0, 0 ],
[ -$SIN1, $COS1, 0, 0 ],
[ 0, 0, 1, 0 ],
[ 0, 0, 0, 1 ],
];
my $COS2 = $W / sqrt( $U**2 + $V**2 + $W**2 );
my $SIN2 = sqrt( $U**2 + $V**2 ) / sqrt( $U**2 + $V**2 + $W**2 );
my $Tz = [ ## rotate vector arounf the y- axis, in the xz plane until
+parallel to the z-axis
[ $COS2, 0, -$SIN2, 0 ],
[ 0, 1, 0, 0 ],
[ $SIN2, 0, $COS2, 0 ],
[ 0, 0, 0, 1 ],
];
## combine the two transforms
my $Tcomb = mmMxM( $Tz, $Txz );
## Load line data
my @linePts = map[ (split)[ 5,6,7 ] ], split "\n", <DATA>; # pp \@line
+Pts;
## Apply the transform to a (any) line point
my $tempPt = mmMxV( $Tcomb, $linePts[0] );
## Use the residual X / Y offsets from the transformed point
## to fix up the matrix to do the final translations.
$Tcomb->[X][3] = -$tempPt->[X]; $Tcomb->[Y][3] = -$tempPt->[Y];
## Sanity check: apply the final transform to the linepoints
## the results should be coincident with the z-axis
## ie. X & Y for all points == 0 (circa. accuracy)
my @xLinePts = map mmMxV( $Tcomb, $_ ), @linePts;
#pp \@xLinePts;
## Load the "rotatable" points
my @rotPts = map[ (split)[ 6,7,8 ] ], split "\n", <DATA>; # pp \@rotP
+ts;
## And apply the transform to them
my @xRotPts = map mmMxV( $Tcomb, $_ ), @rotPts;
## get polar coords from xformed cartesians
my @rotPolar = map polar2Dfrom3Dvector( $_ ), @xRotPts;
## Load the stop points.
my @stopPts = map[ (split)[ 7,8,9 ] ], split "\n", <DATA>; # pp \@stop
+Pts;
## And apply the transform to them
my @xStopPts = map mmMxV( $Tcomb, $_ ), @stopPts;
## get polar coords from xformed cartesians
my @stopPolar = map polar2Dfrom3Dvector( $_ ), @xStopPts;
## Categorise the stop points against the rot points for possible coll
+ision pairs
my %stopsByRot;
for my $rot ( 0 .. $#rotPolar ) {
for my $stop ( 0 .. $#stopPolar ) {
push @{ $stopsByRot{ $rot } }, $stop
if abs( $rotPolar[ $rot ][RADIUS] - $stopPolar[ $stop ][R
+ADIUS] ) < $LIM4A
and abs( $xRotPts[ $rot ][Z] - $xStopPts[ $stop ][Z]
+ ) < $LIM4A;
}
}
## Sort each category by their angular differences
for my $rot ( keys %stopsByRot ) {
@{ $stopsByRot{ $rot } } = sort {
$rotPolar[ $rot ][ANGLE] - $stopPolar[ $a ][ANGLE]
<=>
$rotPolar[ $rot ][ANGLE] - $stopPolar[ $b ][ANGLE]
} @{ $stopsByRot{ $rot } };
}
## And display the results
for my $rot ( sort{ $a<=>$b } keys %stopsByRot ) {
printf "\nR:%3d\t\t\t[ %7.3f, %7.3f, %7.3f ] [ %7.3f, %3.f° ]\n",
$rot, @{ $rotPts[ $rot ] }, @{ $rotPolar[ $rot ] };
for my $stop ( @{ $stopsByRot{ $rot } } ) {
printf "S:%3d angle: %7.3f°\t[ %7.3f, %7.3f, %7.3f ] [ %7.3f,
+%3.f° ]\n",
$stop,
$rotPolar[ $rot ][ANGLE] - $stopPolar[ $stop ][ANGLE],
@{ $stopPts[ $stop ] }, @{ $stopPolar[ $stop ] };
}
}
__DATA__
0.906 0.258 0.335
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 183 N MET B 25 -18.731 -0.135 -11.272
ATOM 184 CA MET B 25 -19.287 -1.473 -11.499
ATOM 185 C MET B 25 -20.545 -1.396 -12.335
ATOM 186 O MET B 25 -21.421 -0.553 -12.114
ATOM 187 CB MET B 25 -19.594 -2.172 -10.170
ATOM 188 CG MET B 25 -18.388 -2.409 -9.308
ATOM 189 SD MET B 25 -18.784 -3.016 -7.671
ATOM 190 CE MET B 25 -17.107 -3.128 -6.966
ATOM 191 N PRO B 26 -20.681 -2.300 -13.307
ATOM 192 CA PRO B 26 -21.870 -2.245 -14.145
ATOM 193 C PRO B 26 -23.239 -2.337 -13.447
ATOM 194 O PRO B 26 -24.201 -1.730 -13.882
ATOM 195 CB PRO B 26 -21.604 -3.351 -15.184
ATOM 196 CG PRO B 26 -20.782 -4.304 -14.461
ATOM 197 CD PRO B 26 -19.827 -3.453 -13.654
ATOM 198 N GLU B 27 -23.296 -3.065 -12.345
ATOM 199 CA GLU B 27 -24.545 -3.199 -11.624
ATOM 200 C GLU B 27 -24.971 -1.907 -10.917
ATOM 201 O GLU B 27 -26.155 -1.714 -10.652
ATOM 202 CB GLU B 27 -24.417 -4.262 -10.541
ATOM 203 CG GLU B 27 -24.206 -5.670 -11.059
ATOM 204 CD GLU B 27 -22.756 -6.001 -11.359
ATOM 205 OE1 GLU B 27 -21.843 -5.132 -11.182
ATOM 206 OE2 GLU B 27 -22.549 -7.164 -11.773
ATOM 340 N VAL B 44 -28.758 -0.366 -7.293
ATOM 341 CA VAL B 44 -28.277 -1.382 -8.227
ATOM 342 C VAL B 44 -29.430 -2.020 -8.991
ATOM 343 O VAL B 44 -30.583 -2.037 -8.548
ATOM 344 CB VAL B 44 -27.545 -2.528 -7.509
ATOM 345 CG1 VAL B 44 -26.301 -2.027 -6.834
ATOM 346 CG2 VAL B 44 -28.453 -3.165 -6.499
ATOM 347 N GLU B 45 -29.101 -2.474 -10.197
ATOM 348 CA GLU B 45 -30.032 -3.224 -11.040
ATOM 349 C GLU B 45 -29.268 -4.484 -11.492
ATOM 350 O GLU B 45 -28.116 -4.412 -11.942
ATOM 351 CB GLU B 45 -30.496 -2.378 -12.258
ATOM 352 CG GLU B 45 -31.341 -1.173 -11.858
ATOM 353 CD GLU B 45 -31.677 -0.230 -13.021
ATOM 354 OE1 GLU B 45 -30.974 -0.274 -14.048
ATOM 355 OE2 GLU B 45 -32.633 0.552 -12.884
ATOM 356 N THR B 46 -29.918 -5.632 -11.352
ATOM 357 CA THR B 46 -29.341 -6.925 -11.736
ATOM 358 C THR B 46 -30.384 -7.735 -12.500
ATOM 359 O THR B 46 -31.579 -7.459 -12.407
ATOM 360 CB THR B 46 -28.853 -7.732 -10.500
ATOM 361 OG1 THR B 46 -29.953 -8.003 -9.622
ATOM 362 CG2 THR B 46 -27.735 -6.958 -9.755
ATOM 363 N ASP B 47 -29.939 -8.747 -13.241
ATOM 364 CA ASP B 47 -30.878 -9.551 -14.011
ATOM 365 C ASP B 47 -31.833 -10.352 -13.136
ATOM 366 O ASP B 47 -33.036 -10.461 -13.408
ATOM 367 CB ASP B 47 -30.088 -10.510 -14.903
ATOM 368 CG ASP B 47 -29.320 -9.797 -15.991
ATOM 369 OD1 ASP B 47 -29.582 -8.595 -16.229
ATOM 370 OD2 ASP B 47 -28.457 -10.451 -16.622
ATOM 371 N THR B 48 -31.275 -10.936 -12.094
ATOM 372 CA THR B 48 -31.996 -11.805 -11.190
ATOM 373 C THR B 48 -31.636 -11.519 -9.746
ATOM 374 O THR B 48 -30.654 -10.802 -9.448
ATOM 375 CB THR B 48 -31.599 -13.294 -11.440
ATOM 376 OG1 THR B 48 -30.210 -13.487 -11.070
ATOM 377 CG2 THR B 48 -31.741 -13.642 -12.949
ATOM 378 N LEU B 49 -32.428 -12.075 -8.840
ATOM 379 CA LEU B 49 -32.135 -11.978 -7.411
ATOM 380 C LEU B 49 -30.851 -12.716 -7.074
ATOM 381 O LEU B 49 -30.080 -12.298 -6.199
ATOM 382 CB LEU B 49 -33.281 -12.532 -6.554
ATOM 383 CG LEU B 49 -34.391 -11.563 -6.233
ATOM 384 CD1 LEU B 49 -35.291 -12.246 -5.196
ATOM 385 CD2 LEU B 49 -33.834 -10.232 -5.630
ATOM 386 N LYS B 50 -30.598 -13.835 -7.746
ATOM 387 CA LYS B 50 -29.385 -14.574 -7.494
ATOM 388 C LYS B 50 -28.185 -13.675 -7.804
ATOM 389 O LYS B 50 -27.196 -13.667 -7.069
ATOM 390 CB LYS B 50 -29.374 -15.839 -8.366
ATOM 391 CG LYS B 50 -28.083 -16.600 -8.281
ATOM 392 CD LYS B 50 -28.213 -17.957 -8.920
ATOM 393 CE LYS B 50 -26.851 -18.613 -9.055
ATOM 394 NZ LYS B 50 -26.976 -20.031 -9.478
ATOM 395 N ASP B 51 -28.281 -12.904 -8.884
ATOM 396 CA ASP B 51 -27.192 -11.993 -9.228
ATOM 397 C ASP B 51 -27.020 -10.918 -8.147
ATOM 398 O ASP B 51 -25.897 -10.550 -7.798
ATOM 399 CB ASP B 51 -27.447 -11.319 -10.586
ATOM 400 CG ASP B 51 -27.316 -12.286 -11.759
ATOM 401 OD1 ASP B 51 -26.408 -13.135 -11.716
ATOM 402 OD2 ASP B 51 -28.108 -12.169 -12.711
ATOM 403 N LEU B 52 -28.126 -10.396 -7.647
ATOM 404 CA LEU B 52 -28.039 -9.393 -6.586
ATOM 405 C LEU B 52 -27.400 -9.998 -5.331
ATOM 406 O LEU B 52 -26.592 -9.339 -4.682
ATOM 407 CB LEU B 52 -29.432 -8.849 -6.290
ATOM 408 CG LEU B 52 -29.515 -7.909 -5.079
ATOM 409 CD1 LEU B 52 -28.622 -6.677 -5.324
ATOM 410 CD2 LEU B 52 -30.990 -7.549 -4.806
ATOM 411 N ASP B 53 -27.788 -11.220 -4.974
ATOM 412 CA ASP B 53 -27.250 -11.886 -3.803
ATOM 413 C ASP B 53 -25.745 -12.043 -3.924
ATOM 414 O ASP B 53 -25.000 -11.783 -2.971
ATOM 415 CB ASP B 53 -27.931 -13.252 -3.645
ATOM 416 CG ASP B 53 -27.790 -13.802 -2.257
ATOM 417 OD1 ASP B 53 -27.786 -13.011 -1.288
ATOM 418 OD2 ASP B 53 -27.688 -15.033 -2.135
ATOM 419 N GLN B 54 -25.280 -12.456 -5.100
ATOM 420 CA GLN B 54 -23.859 -12.616 -5.309
ATOM 421 C GLN B 54 -23.145 -11.284 -5.250
ATOM 422 O GLN B 54 -22.033 -11.206 -4.727
ATOM 423 CB GLN B 54 -23.597 -13.346 -6.625
ATOM 424 CG GLN B 54 -24.127 -14.755 -6.529
ATOM 425 CD GLN B 54 -23.878 -15.578 -7.770
ATOM 426 OE1 GLN B 54 -23.247 -15.119 -8.724
ATOM 427 NE2 GLN B 54 -24.368 -16.813 -7.760
ATOM 428 N PHE B 55 -23.758 -10.226 -5.757
ATOM 429 CA PHE B 55 -23.128 -8.913 -5.673
ATOM 430 C PHE B 55 -22.938 -8.514 -4.211
ATOM 431 O PHE B 55 -21.864 -8.030 -3.828
ATOM 432 CB PHE B 55 -24.018 -7.892 -6.380
ATOM 433 CG PHE B 55 -23.448 -6.509 -6.415
ATOM 434 CD1 PHE B 55 -22.595 -6.140 -7.449
ATOM 435 CD2 PHE B 55 -23.733 -5.581 -5.409
ATOM 436 CE1 PHE B 55 -22.035 -4.860 -7.485
ATOM 437 CE2 PHE B 55 -23.167 -4.280 -5.431
ATOM 438 CZ PHE B 55 -22.322 -3.934 -6.480
ATOM 439 N ILE B 56 -23.984 -8.686 -3.405
ATOM 440 CA ILE B 56 -23.948 -8.313 -2.000
ATOM 441 C ILE B 56 -22.987 -9.148 -1.168
ATOM 442 O ILE B 56 -22.261 -8.598 -0.347
ATOM 443 CB ILE B 56 -25.376 -8.459 -1.390
ATOM 444 CG1 ILE B 56 -26.289 -7.371 -1.967
ATOM 445 CG2 ILE B 56 -25.329 -8.392 0.151
ATOM 446 CD1 ILE B 56 -27.739 -7.521 -1.574
ATOM 447 N THR B 57 -22.959 -10.461 -1.364
ATOM 448 CA THR B 57 -22.088 -11.246 -0.490
ATOM 449 C THR B 57 -20.683 -11.497 -1.042
ATOM 450 O THR B 57 -19.718 -11.631 -0.257
ATOM 451 CB THR B 57 -22.774 -12.556 -0.095
ATOM 452 OG1 THR B 57 -22.821 -13.385 -1.247
ATOM 453 CG2 THR B 57 -24.225 -12.310 0.420
ATOM 454 N GLU B 58 -20.531 -11.490 -2.358
ATOM 455 CA GLU B 58 -19.203 -11.666 -2.942
ATOM 456 C GLU B 58 -18.510 -10.387 -3.385
ATOM 457 O GLU B 58 -17.411 -10.096 -2.922
ATOM 458 CB GLU B 58 -19.234 -12.599 -4.139
ATOM 459 CG GLU B 58 -19.923 -13.930 -3.875
ATOM 460 CD GLU B 58 -19.918 -14.829 -5.113
ATOM 461 OE1 GLU B 58 -20.834 -15.660 -5.290
ATOM 462 OE2 GLU B 58 -18.981 -14.717 -5.920
ATOM 39 N ILE A 6 -28.498 -0.713 -1.733 0.03
ATOM 40 CA ILE A 6 -27.704 -1.211 -0.641 0.03
ATOM 41 C ILE A 6 -27.201 -0.065 0.236 0.03
ATOM 42 O ILE A 6 -26.458 0.817 -0.235 0.03
ATOM 43 CB ILE A 6 -26.486 -1.991 -1.182 0.03
ATOM 44 CG1 ILE A 6 -26.936 -3.007 -2.231 0.03
ATOM 45 CG2 ILE A 6 -25.762 -2.672 -0.060 0.03
ATOM 46 CD1 ILE A 6 -25.781 -3.823 -2.789 0.03
ATOM 47 N LEU A 7 -27.587 -0.085 1.510 0.02
ATOM 48 CA LEU A 7 -27.153 0.909 2.483 0.02
ATOM 49 C LEU A 7 -25.832 0.351 2.982 0.02
ATOM 50 O LEU A 7 -25.725 -0.855 3.179 0.02
ATOM 51 CB LEU A 7 -28.150 0.965 3.635 0.02
ATOM 52 CG LEU A 7 -29.480 1.674 3.398 0.02
ATOM 53 CD1 LEU A 7 -30.088 1.292 2.072 0.02
ATOM 54 CD2 LEU A 7 -30.441 1.320 4.561 0.02
ATOM 55 N MET A 8 -24.844 1.208 3.209 0.02
ATOM 56 CA MET A 8 -23.528 0.721 3.622 0.02
ATOM 57 C MET A 8 -22.874 1.588 4.663 0.02
ATOM 58 O MET A 8 -23.051 2.789 4.654 0.02
ATOM 59 CB MET A 8 -22.538 0.723 2.437 0.02
ATOM 60 CG MET A 8 -22.909 -0.149 1.303 0.02
ATOM 61 SD MET A 8 -21.700 0.110 -0.066 0.02
ATOM 62 CE MET A 8 -22.383 -1.085 -1.224 0.02
ATOM 63 N VAL A 9 -22.103 0.946 5.551 0.04
ATOM 64 CA VAL A 9 -21.251 1.656 6.509 0.04
ATOM 65 C VAL A 9 -19.827 1.350 6.024 0.04
ATOM 66 O VAL A 9 -19.506 0.197 5.667 0.04
ATOM 67 CB VAL A 9 -21.425 1.146 7.936 0.04
ATOM 68 CG1 VAL A 9 -20.279 1.661 8.813 0.04
ATOM 69 CG2 VAL A 9 -22.738 1.625 8.459 0.04
ATOM 70 N THR A 10 -18.983 2.377 5.928 0.09
ATOM 71 CA THR A 10 -17.612 2.153 5.477 0.09
ATOM 72 C THR A 10 -16.618 2.492 6.565 0.09
ATOM 73 O THR A 10 -16.966 3.024 7.616 0.09
ATOM 74 CB THR A 10 -17.207 3.026 4.219 0.09
ATOM 75 OG1 THR A 10 -17.096 4.420 4.591 0.09
ATOM 76 CG2 THR A 10 -18.220 2.859 3.097 0.09
ATOM 77 N ALA A 11 -15.364 2.173 6.285 0.10
ATOM 78 CA ALA A 11 -14.313 2.532 7.215 0.10
ATOM 79 C ALA A 11 -14.258 4.060 7.162 0.10
ATOM 80 O ALA A 11 -14.598 4.689 6.142 0.10
ATOM 81 CB ALA A 11 -12.997 1.943 6.763 0.10
ATOM 82 N ALA A 12 -13.817 4.657 8.263 0.10
ATOM 83 CA ALA A 12 -13.702 6.102 8.382 0.10
ATOM 84 C ALA A 12 -12.862 6.679 7.260 0.10
ATOM 85 O ALA A 12 -11.763 6.198 6.975 0.10
ATOM 86 CB ALA A 12 -13.038 6.467 9.721 0.10
ATOM 87 N GLY A 13 -13.401 7.713 6.625 0.10
ATOM 88 CA GLY A 13 -12.709 8.403 5.560 0.10
ATOM 89 C GLY A 13 -12.679 7.741 4.199 0.10
ATOM 90 O GLY A 13 -12.124 8.301 3.256 0.10
ATOM 91 N LYS A 14 -13.292 6.567 4.099 0.10
ATOM 92 CA LYS A 14 -13.296 5.834 2.836 0.10
ATOM 93 C LYS A 14 -14.613 5.968 2.067 0.10
ATOM 94 O LYS A 14 -14.816 5.265 1.073 0.10
ATOM 95 CB LYS A 14 -13.052 4.340 3.097 0.10
ATOM 96 CG LYS A 14 -11.847 4.006 3.973 0.10
ATOM 97 CD LYS A 14 -10.669 3.514 3.192 0.10
ATOM 98 CE LYS A 14 -9.425 3.504 4.096 0.10
ATOM 99 NZ LYS A 14 -8.294 2.793 3.470 0.10
ATOM 100 N GLU A 15 -15.515 6.845 2.506 0.10
ATOM 101 CA GLU A 15 -16.819 6.965 1.812 0.10
ATOM 102 C GLU A 15 -16.734 7.312 0.338 0.10
ATOM 103 O GLU A 15 -17.331 6.638 -0.490 0.10
ATOM 104 CB GLU A 15 -17.727 8.003 2.502 0.10
ATOM 105 CG GLU A 15 -18.061 7.715 3.976 0.10
ATOM 106 CD GLU A 15 -17.016 8.228 4.947 0.10
ATOM 107 OE1 GLU A 15 -15.892 8.584 4.527 0.10
ATOM 108 OE2 GLU A 15 -17.340 8.275 6.164 0.10
ATOM 109 N ARG A 16 -15.982 8.340 -0.017 0.10
ATOM 110 CA ARG A 16 -15.900 8.706 -1.430 0.10
ATOM 111 C ARG A 16 -15.152 7.639 -2.208 0.10
ATOM 112 O ARG A 16 -15.500 7.374 -3.355 0.10
ATOM 113 CB ARG A 16 -15.213 10.071 -1.614 0.10
ATOM 114 CG ARG A 16 -15.066 10.477 -3.074 0.10
ATOM 115 CD ARG A 16 -14.327 11.819 -3.243 0.10
ATOM 116 NE ARG A 16 -13.901 11.961 -4.661 0.10
ATOM 117 CZ ARG A 16 -12.676 12.396 -4.952 0.10
ATOM 118 NH1 ARG A 16 -11.841 12.690 -3.980 0.10
ATOM 119 NH2 ARG A 16 -12.324 12.531 -6.223 0.10
ATOM 120 N GLU A 17 -14.127 7.041 -1.600 0.10
ATOM 121 CA GLU A 17 -13.340 5.994 -2.257 0.10
ATOM 122 C GLU A 17 -14.268 4.836 -2.644 0.10
ATOM 123 O GLU A 17 -14.220 4.331 -3.769 0.10
ATOM 124 CB GLU A 17 -12.243 5.483 -1.324 0.10
ATOM 125 CG GLU A 17 -11.398 4.389 -1.922 0.10
ATOM 126 CD GLU A 17 -10.374 3.854 -0.952 0.10
ATOM 127 OE1 GLU A 17 -9.787 4.637 -0.182 0.10
ATOM 128 OE2 GLU A 17 -10.145 2.634 -0.974 0.10
ATOM 129 N VAL A 18 -15.088 4.417 -1.687 0.05
ATOM 130 CA VAL A 18 -16.032 3.353 -1.954 0.05
ATOM 131 C VAL A 18 -17.052 3.764 -3.010 0.05
ATOM 132 O VAL A 18 -17.362 2.988 -3.934 0.05
ATOM 133 CB VAL A 18 -16.728 2.910 -0.642 0.05
ATOM 134 CG1 VAL A 18 -17.948 1.984 -0.944 0.05
ATOM 135 CG2 VAL A 18 -15.732 2.187 0.235 0.05
ATOM 136 N MET A 19 -17.576 4.985 -2.896 0.07
ATOM 137 CA MET A 19 -18.546 5.491 -3.868 0.07
ATOM 138 C MET A 19 -17.983 5.393 -5.290 0.07
ATOM 139 O MET A 19 -18.674 4.895 -6.177 0.07
ATOM 140 CB MET A 19 -18.893 6.968 -3.577 0.07
ATOM 141 CG MET A 19 -20.080 7.412 -4.413 0.07
ATOM 142 SD MET A 19 -20.383 9.219 -4.338 0.07
ATOM 143 CE MET A 19 -19.063 9.830 -5.317 0.07
ATOM 144 N GLU A 20 -16.756 5.884 -5.511 0.09
ATOM 145 CA GLU A 20 -16.196 5.861 -6.857 0.09
ATOM 146 C GLU A 20 -15.772 4.495 -7.343 0.09
ATOM 147 O GLU A 20 -15.901 4.220 -8.534 0.09
ATOM 148 CB GLU A 20 -15.044 6.862 -6.987 0.09
ATOM 149 CG GLU A 20 -15.543 8.306 -6.956 0.09
ATOM 150 CD GLU A 20 -16.363 8.708 -8.202 0.09
ATOM 151 OE1 GLU A 20 -16.970 9.796 -8.155 0.09
ATOM 152 OE2 GLU A 20 -16.379 7.971 -9.220 0.09
ATOM 153 N LYS A 21 -15.252 3.643 -6.462 0.10
ATOM 154 CA LYS A 21 -14.915 2.272 -6.858 0.10
ATOM 155 C LYS A 21 -16.180 1.564 -7.282 0.10
ATOM 156 O LYS A 21 -16.169 0.784 -8.252 0.10
ATOM 157 CB LYS A 21 -14.303 1.491 -5.708 0.10
ATOM 158 CG LYS A 21 -12.832 1.764 -5.525 0.10
ATOM 159 CD LYS A 21 -12.327 1.210 -4.178 0.10
ATOM 160 CE LYS A 21 -10.801 1.122 -4.130 0.10
ATOM 161 NZ LYS A 21 -10.349 0.604 -2.784 0.10
ATOM 162 N LEU A 22 -17.288 1.806 -6.579 0.11
ATOM 163 CA LEU A 22 -18.534 1.162 -6.994 0.11
ATOM 164 C LEU A 22 -19.072 1.736 -8.301 0.11
ATOM 165 O LEU A 22 -19.512 0.989 -9.171 0.11
ATOM 166 CB LEU A 22 -19.598 1.245 -5.873 0.11
ATOM 167 CG LEU A 22 -19.223 0.453 -4.620 0.11
ATOM 168 CD1 LEU A 22 -20.205 0.865 -3.502 0.11
ATOM 169 CD2 LEU A 22 -19.288 -1.055 -4.861 0.11
ATOM 223 N GLU A 30 -26.173 4.298 -9.604 0.06
ATOM 224 CA GLU A 30 -26.154 5.548 -8.818 0.06
ATOM 225 C GLU A 30 -25.520 5.244 -7.485 0.06
ATOM 226 O GLU A 30 -25.520 4.099 -7.058 0.06
ATOM 227 CB GLU A 30 -27.568 6.089 -8.553 0.06
ATOM 228 CG GLU A 30 -28.375 6.303 -9.811 0.06
ATOM 229 CD GLU A 30 -29.809 6.722 -9.535 0.06
ATOM 230 OE1 GLU A 30 -30.598 6.782 -10.509 0.06
ATOM 231 OE2 GLU A 30 -30.165 6.966 -8.358 0.06
ATOM 232 N ALA A 31 -24.951 6.248 -6.833 0.05
ATOM 233 CA ALA A 31 -24.363 6.006 -5.506 0.05
ATOM 234 C ALA A 31 -24.301 7.338 -4.796 0.05
ATOM 235 O ALA A 31 -24.077 8.365 -5.437 0.05
ATOM 236 CB ALA A 31 -22.978 5.359 -5.608 0.05
ATOM 237 N TYR A 32 -24.572 7.316 -3.488 0.04
ATOM 238 CA TYR A 32 -24.652 8.533 -2.696 0.04
ATOM 239 C TYR A 32 -23.980 8.358 -1.362 0.04
ATOM 240 O TYR A 32 -24.240 7.361 -0.691 0.04
ATOM 241 CB TYR A 32 -26.131 8.855 -2.372 0.04
ATOM 242 CG TYR A 32 -27.052 8.910 -3.572 0.04
ATOM 243 CD1 TYR A 32 -27.483 10.132 -4.088 0.04
ATOM 244 CD2 TYR A 32 -27.498 7.734 -4.193 0.04
ATOM 245 CE1 TYR A 32 -28.332 10.204 -5.226 0.04
ATOM 246 CE2 TYR A 32 -28.364 7.805 -5.341 0.04
ATOM 247 CZ TYR A 32 -28.750 9.031 -5.829 0.04
ATOM 248 OH TYR A 32 -29.576 9.155 -6.940 0.04
ATOM 249 N VAL A 33 -23.111 9.305 -0.989 0.05
ATOM 250 CA VAL A 33 -22.554 9.322 0.369 0.05
ATOM 251 C VAL A 33 -23.675 10.096 1.073 0.05
ATOM 252 O VAL A 33 -24.156 11.136 0.594 0.05
ATOM 253 CB VAL A 33 -21.220 10.083 0.445 0.05
ATOM 254 CG1 VAL A 33 -20.755 10.141 1.920 0.05
ATOM 255 CG2 VAL A 33 -20.178 9.346 -0.413 0.05
ATOM 256 N VAL A 34 -24.084 9.606 2.238 0.04
ATOM 257 CA VAL A 34 -25.214 10.222 2.922 0.04
ATOM 258 C VAL A 34 -24.914 10.490 4.371 0.04
ATOM 259 O VAL A 34 -23.962 9.945 4.913 0.04
ATOM 260 CB VAL A 34 -26.489 9.301 2.849 0.04
ATOM 261 CG1 VAL A 34 -26.909 9.102 1.409 0.04
ATOM 262 CG2 VAL A 34 -26.195 7.910 3.440 0.04
ATOM 263 N TYR A 35 -25.732 11.375 4.933 0.04
ATOM 264 CA TYR A 35 -25.675 11.728 6.350 0.04
ATOM 265 C TYR A 35 -26.947 11.098 6.898 0.04
ATOM 266 O TYR A 35 -28.070 11.485 6.523 0.04
ATOM 267 CB TYR A 35 -25.713 13.247 6.505 0.04
ATOM 268 CG TYR A 35 -25.506 13.693 7.918 0.04
ATOM 269 CD1 TYR A 35 -24.229 13.810 8.453 0.04
ATOM 270 CD2 TYR A 35 -26.602 14.002 8.703 0.04
ATOM 271 CE1 TYR A 35 -24.064 14.240 9.769 0.04
ATOM 272 CE2 TYR A 35 -26.438 14.440 10.025 0.04
ATOM 273 CZ TYR A 35 -25.179 14.547 10.528 0.04
ATOM 274 OH TYR A 35 -25.061 15.008 11.825 0.04
ATOM 275 N GLY A 36 -26.755 10.167 7.815 0.05
ATOM 276 CA GLY A 36 -27.878 9.430 8.387 0.05
ATOM 277 C GLY A 36 -27.317 8.205 9.102 0.05
ATOM 278 O GLY A 36 -26.136 8.180 9.497 0.05
ATOM 279 N GLU A 37 -28.152 7.181 9.241 0.06
ATOM 280 CA GLU A 37 -27.716 5.986 9.945 0.06
ATOM 281 C GLU A 37 -26.676 5.184 9.210 0.06
ATOM 282 O GLU A 37 -25.909 4.448 9.828 0.06
ATOM 283 CB GLU A 37 -28.913 5.123 10.324 0.06
ATOM 284 CG GLU A 37 -29.626 5.662 11.596 0.06
ATOM 285 CD GLU A 37 -28.641 5.978 12.759 0.06
ATOM 286 OE1 GLU A 37 -28.100 7.102 12.829 0.06
ATOM 287 OE2 GLU A 37 -28.369 5.099 13.599 0.06
ATOM 288 N TYR A 38 -26.637 5.312 7.885 0.06
ATOM 289 CA TYR A 38 -25.628 4.630 7.088 0.06
ATOM 290 C TYR A 38 -24.754 5.692 6.410 0.06
ATOM 291 O TYR A 38 -25.087 6.891 6.460 0.06
ATOM 292 CB TYR A 38 -26.302 3.702 6.043 0.06
ATOM 293 CG TYR A 38 -26.774 2.386 6.623 0.06
ATOM 294 CD1 TYR A 38 -25.935 1.280 6.620 0.06
ATOM 295 CD2 TYR A 38 -28.064 2.253 7.172 0.06
ATOM 296 CE1 TYR A 38 -26.345 0.074 7.134 0.06
ATOM 297 CE2 TYR A 38 -28.480 1.039 7.696 0.06
ATOM 298 CZ TYR A 38 -27.612 -0.032 7.671 0.06
ATOM 299 OH TYR A 38 -27.972 -1.249 8.206 0.06
ATOM 300 N ASP A 39 -23.666 5.240 5.773 0.07
ATOM 301 CA ASP A 39 -22.715 6.122 5.095 0.07
ATOM 302 C ASP A 39 -22.972 6.280 3.599 0.07
ATOM 303 O ASP A 39 -22.630 7.313 3.035 0.07
ATOM 304 CB ASP A 39 -21.268 5.626 5.263 0.07
ATOM 305 CG ASP A 39 -20.814 5.604 6.699 0.07
ATOM 306 OD1 ASP A 39 -21.158 6.535 7.462 0.07
ATOM 307 OD2 ASP A 39 -20.061 4.677 7.044 0.07
ATOM 308 N LEU A 40 -23.514 5.243 2.964 0.05
ATOM 309 CA LEU A 40 -23.828 5.322 1.528 0.05
ATOM 310 C LEU A 40 -25.104 4.579 1.239 0.05
ATOM 311 O LEU A 40 -25.514 3.699 1.976 0.05
ATOM 312 CB LEU A 40 -22.778 4.630 0.631 0.05
ATOM 313 CG LEU A 40 -21.479 5.351 0.353 0.05
ATOM 314 CD1 LEU A 40 -20.465 4.981 1.407 0.05
ATOM 315 CD2 LEU A 40 -21.005 4.968 -1.063 0.05
ATOM 316 N ILE A 41 -25.715 4.944 0.130 0.04
ATOM 317 CA ILE A 41 -26.837 4.195 -0.420 0.04
ATOM 318 C ILE A 41 -26.429 4.027 -1.883 0.04
ATOM 319 O ILE A 41 -26.037 4.995 -2.562 0.04
ATOM 320 CB ILE A 41 -28.223 4.858 -0.239 0.04
ATOM 321 CG1 ILE A 41 -29.288 3.916 -0.824 0.04
ATOM 322 CG2 ILE A 41 -28.325 6.173 -0.938 0.04
ATOM 323 CD1 ILE A 41 -30.749 4.243 -0.427 0.04
ATOM 541 N MET A 68 -20.563 -2.717 6.892 0.13
ATOM 542 CA MET A 68 -21.918 -3.188 7.191 0.13
ATOM 543 C MET A 68 -22.777 -2.880 5.974 0.13
ATOM 544 O MET A 68 -22.516 -1.911 5.266 0.13
ATOM 545 CB MET A 68 -22.532 -2.425 8.376 0.13
ATOM 546 CG MET A 68 -21.642 -2.257 9.591 0.13
ATOM 547 SD MET A 68 -22.647 -1.596 10.958 0.13
ATOM 548 CE MET A 68 -21.570 -1.866 12.362 0.13
ATOM 549 N THR A 69 -23.759 -3.734 5.714 0.14
ATOM 550 CA THR A 69 -24.695 -3.461 4.626 0.14
ATOM 551 C THR A 69 -26.114 -3.843 5.016 0.14
ATOM 552 O THR A 69 -26.355 -4.624 5.935 0.14
ATOM 553 CB THR A 69 -24.373 -4.249 3.311 0.14
ATOM 554 OG1 THR A 69 -24.469 -5.672 3.533 0.14
ATOM 555 CG2 THR A 69 -22.981 -3.930 2.810 0.14
ATOM 556 N SER A 70 -27.059 -3.260 4.303 0.20
ATOM 557 CA SER A 70 -28.483 -3.591 4.459 0.20
ATOM 558 C SER A 70 -28.977 -3.509 3.019 0.20
ATOM 559 O SER A 70 -28.971 -2.437 2.406 0.20
ATOM 560 CB SER A 70 -29.213 -2.581 5.344 0.20
ATOM 561 OG SER A 70 -30.606 -2.925 5.446 0.20
ATOM 562 N THR A 71 -29.427 -4.639 2.480 0.40
ATOM 563 CA THR A 71 -29.837 -4.738 1.093 0.40
ATOM 564 C THR A 71 -31.352 -4.814 0.899 0.40
ATOM 565 O THR A 71 -32.039 -5.562 1.600 0.40
ATOM 566 CB THR A 71 -29.178 -5.970 0.493 0.40
ATOM 567 OG1 THR A 71 -27.743 -5.825 0.591 0.40
ATOM 568 CG2 THR A 71 -29.593 -6.126 -0.957 0.40
And output from a sample run with the 4A limit set manually to an arbitrary value that produces limited output:
[17:54:13.90] C:\test>979082 -LIM4A=15
R: 5 [ -18.388, -2.409, -9.308 ] [ 7.506, 282°
+]
S:259 angle: 32.607° [ -6.126, -0.957, 0.400 ] [ 9.944, 249°
+]
R: 6 [ -18.784, -3.016, -7.671 ] [ 7.821, 269°
+]
S:259 angle: 19.401° [ -6.126, -0.957, 0.400 ] [ 9.944, 249°
+]
R: 7 [ -17.107, -3.128, -6.966 ] [ 8.391, 268°
+]
S: 7 angle: 10.377° [ -3.823, -2.789, 0.030 ] [ 11.980, 258°
+]
S:255 angle: 18.214° [ -4.814, 0.899, 0.400 ] [ 8.401, 250°
+]
S:254 angle: 18.338° [ -4.738, 1.093, 0.400 ] [ 8.231, 250°
+]
S:259 angle: 18.570° [ -6.126, -0.957, 0.400 ] [ 9.944, 249°
+]
S:258 angle: 20.395° [ -5.825, 0.591, 0.400 ] [ 8.548, 248°
+]
S:257 angle: 20.599° [ -5.970, 0.493, 0.400 ] [ 8.620, 247°
+]
S:256 angle: 21.740° [ -5.562, 1.600, 0.400 ] [ 7.653, 246°
+]
S:245 angle: 25.796° [ -5.672, 3.533, 0.140 ] [ 5.782, 242°
+]
R:140 [ -18.510, -10.387, -3.385 ] [ 15.732, 252°
+]
S:259 angle: 2.897° [ -6.126, -0.957, 0.400 ] [ 9.944, 249°
+]
R:141 [ -17.411, -10.096, -2.922 ] [ 15.769, 252°
+]
S:259 angle: 2.729° [ -6.126, -0.957, 0.400 ] [ 9.944, 249°
+]
S:258 angle: 4.554° [ -5.825, 0.591, 0.400 ] [ 8.548, 248°
+]
S:257 angle: 4.758° [ -5.970, 0.493, 0.400 ] [ 8.620, 247°
+]
S:256 angle: 5.899° [ -5.562, 1.600, 0.400 ] [ 7.653, 246°
+]
[17:54:14.34] C:\test>
As you can see, the run takes around 1/2 a second to process the 146 rotation points against the 254 stop point of your sample data. The runtime will be linear in the number of points.
The output shows that rotatable point 5 [original 3D cartesian coords] [2D polar coords (radius/angle) about z-axis]
will collide with stop point 259 after being rotated 32.607°</c>
Rot point: 6 will collide with stop point 6 after being rotated 19.401°.
Rot point 7 will collide with stop point 7 after being rotated 10.377°, and stop point 245 after being rotated 334.204° the opposite way.
And so on.
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