USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 15 THR OG1 : rot 32:sc= 0.345 USER MOD Single : C 17 MET CE :methyl 160:sc= -0.0885 (180deg=-0.936) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.163 -5.463 5.527 1.00 0.00 N ATOM 11 CA LEU A 2 14.818 -5.543 4.976 1.00 0.00 C ATOM 12 C LEU A 2 14.117 -4.190 5.066 1.00 0.00 C ATOM 13 O LEU A 2 13.652 -3.654 4.063 1.00 0.00 O ATOM 14 CB LEU A 2 14.000 -6.591 5.740 1.00 0.00 C ATOM 15 CG LEU A 2 12.556 -6.590 5.231 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.540 -6.918 3.736 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.748 -7.642 5.992 1.00 0.00 C ATOM 0 HA LEU A 2 14.895 -5.832 3.928 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.442 -7.579 5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.019 -6.374 6.808 1.00 0.00 H new ATOM 0 HG LEU A 2 12.115 -5.606 5.391 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.512 -6.917 3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.116 -6.169 3.193 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.981 -7.902 3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.720 -7.642 5.631 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.189 -8.626 5.832 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.758 -7.409 7.057 1.00 0.00 H new ATOM 29 N PHE A 3 14.047 -3.645 6.277 1.00 0.00 N ATOM 30 CA PHE A 3 13.403 -2.354 6.486 1.00 0.00 C ATOM 31 C PHE A 3 14.184 -1.249 5.780 1.00 0.00 C ATOM 32 O PHE A 3 13.598 -0.386 5.120 1.00 0.00 O ATOM 33 CB PHE A 3 13.319 -2.047 7.980 1.00 0.00 C ATOM 34 CG PHE A 3 12.487 -3.103 8.666 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.101 -3.135 8.474 1.00 0.00 C ATOM 36 CD2 PHE A 3 13.102 -4.051 9.493 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.329 -4.115 9.109 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.331 -5.030 10.128 1.00 0.00 C ATOM 39 CZ PHE A 3 10.944 -5.063 9.936 1.00 0.00 C ATOM 0 H PHE A 3 14.425 -4.074 7.122 1.00 0.00 H new ATOM 0 HA PHE A 3 12.397 -2.398 6.069 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.319 -2.019 8.413 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.877 -1.063 8.135 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.627 -2.404 7.836 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.172 -4.026 9.640 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.259 -4.140 8.961 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.805 -5.761 10.766 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.349 -5.820 10.426 1.00 0.00 H new ATOM 49 N GLY A 4 15.502 -1.276 5.922 1.00 0.00 N ATOM 50 CA GLY A 4 16.350 -0.267 5.295 1.00 0.00 C ATOM 51 C GLY A 4 16.104 -0.205 3.793 1.00 0.00 C ATOM 52 O GLY A 4 16.112 0.872 3.199 1.00 0.00 O ATOM 0 H GLY A 4 16.006 -1.980 6.462 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.152 0.708 5.740 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.398 -0.497 5.486 1.00 0.00 H new ATOM 56 N ALA A 5 15.889 -1.367 3.186 1.00 0.00 N ATOM 57 CA ALA A 5 15.644 -1.433 1.749 1.00 0.00 C ATOM 58 C ALA A 5 14.314 -0.768 1.401 1.00 0.00 C ATOM 59 O ALA A 5 14.222 -0.016 0.431 1.00 0.00 O ATOM 60 CB ALA A 5 15.624 -2.891 1.290 1.00 0.00 C ATOM 0 H ALA A 5 15.879 -2.269 3.661 1.00 0.00 H new ATOM 0 HA ALA A 5 16.447 -0.903 1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.441 -2.932 0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.585 -3.356 1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.832 -3.427 1.814 1.00 0.00 H new ATOM 66 N ILE A 6 13.290 -1.051 2.200 1.00 0.00 N ATOM 67 CA ILE A 6 11.972 -0.473 1.966 1.00 0.00 C ATOM 68 C ILE A 6 12.005 1.038 2.177 1.00 0.00 C ATOM 69 O ILE A 6 11.475 1.801 1.368 1.00 0.00 O ATOM 70 CB ILE A 6 10.951 -1.100 2.914 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.883 -2.611 2.662 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.574 -0.482 2.669 1.00 0.00 C ATOM 73 CD1 ILE A 6 9.962 -3.261 3.695 1.00 0.00 C ATOM 0 H ILE A 6 13.346 -1.671 3.008 1.00 0.00 H new ATOM 0 HA ILE A 6 11.683 -0.679 0.935 1.00 0.00 H new ATOM 0 HB ILE A 6 11.253 -0.914 3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.513 -2.806 1.656 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.881 -3.046 2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.848 -0.931 3.347 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.620 0.592 2.847 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.271 -0.666 1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.914 -4.335 3.515 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.352 -3.078 4.696 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.963 -2.834 3.611 1.00 0.00 H new ATOM 85 N ALA A 7 12.628 1.463 3.269 1.00 0.00 N ATOM 86 CA ALA A 7 12.723 2.885 3.576 1.00 0.00 C ATOM 87 C ALA A 7 13.595 3.602 2.552 1.00 0.00 C ATOM 88 O ALA A 7 13.245 4.674 2.066 1.00 0.00 O ATOM 89 CB ALA A 7 13.314 3.078 4.978 1.00 0.00 C ATOM 0 H ALA A 7 13.072 0.849 3.952 1.00 0.00 H new ATOM 0 HA ALA A 7 11.720 3.311 3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.382 4.143 5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.672 2.594 5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.309 2.635 5.018 1.00 0.00 H new ATOM 95 N ALA A 8 14.735 2.999 2.231 1.00 0.00 N ATOM 96 CA ALA A 8 15.653 3.588 1.264 1.00 0.00 C ATOM 97 C ALA A 8 15.028 3.605 -0.124 1.00 0.00 C ATOM 98 O ALA A 8 15.297 4.498 -0.927 1.00 0.00 O ATOM 99 CB ALA A 8 16.956 2.789 1.227 1.00 0.00 C ATOM 0 H ALA A 8 15.043 2.109 2.623 1.00 0.00 H new ATOM 0 HA ALA A 8 15.864 4.613 1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.636 3.236 0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.418 2.801 2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.743 1.760 0.939 1.00 0.00 H new ATOM 105 N PHE A 9 14.188 2.617 -0.405 1.00 0.00 N ATOM 106 CA PHE A 9 13.528 2.532 -1.700 1.00 0.00 C ATOM 107 C PHE A 9 12.631 3.746 -1.934 1.00 0.00 C ATOM 108 O PHE A 9 12.572 4.276 -3.033 1.00 0.00 O ATOM 109 CB PHE A 9 12.685 1.252 -1.773 1.00 0.00 C ATOM 110 CG PHE A 9 11.828 1.283 -3.020 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.430 1.283 -4.283 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.432 1.310 -2.911 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.637 1.313 -5.437 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.640 1.341 -4.062 1.00 0.00 C ATOM 115 CZ PHE A 9 10.242 1.341 -5.326 1.00 0.00 C ATOM 0 H PHE A 9 13.949 1.867 0.243 1.00 0.00 H new ATOM 0 HA PHE A 9 14.296 2.511 -2.474 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.334 0.377 -1.787 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.055 1.168 -0.888 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.506 1.260 -4.368 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.967 1.307 -1.936 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.102 1.315 -6.412 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.564 1.365 -3.976 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.630 1.363 -6.216 1.00 0.00 H new ATOM 125 N ILE A 10 11.938 4.168 -0.895 1.00 0.00 N ATOM 126 CA ILE A 10 11.051 5.314 -0.995 1.00 0.00 C ATOM 127 C ILE A 10 11.847 6.601 -1.099 1.00 0.00 C ATOM 128 O ILE A 10 11.444 7.541 -1.798 1.00 0.00 O ATOM 129 CB ILE A 10 10.137 5.379 0.233 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.335 4.078 0.341 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.165 6.558 0.089 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.639 4.015 1.704 1.00 0.00 C ATOM 0 H ILE A 10 11.971 3.736 0.028 1.00 0.00 H new ATOM 0 HA ILE A 10 10.446 5.200 -1.895 1.00 0.00 H new ATOM 0 HB ILE A 10 10.745 5.513 1.128 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.596 4.027 -0.459 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.996 3.220 0.219 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.515 6.603 0.963 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.729 7.487 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.559 6.423 -0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.069 3.089 1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.387 4.046 2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.965 4.865 1.808 1.00 0.00 H new ATOM 144 N GLU A 11 12.958 6.669 -0.393 1.00 0.00 N ATOM 145 CA GLU A 11 13.786 7.866 -0.401 1.00 0.00 C ATOM 146 C GLU A 11 14.728 7.883 -1.593 1.00 0.00 C ATOM 147 O GLU A 11 14.768 8.855 -2.345 1.00 0.00 O ATOM 148 CB GLU A 11 14.624 7.923 0.901 1.00 0.00 C ATOM 149 CG GLU A 11 13.781 8.530 2.028 1.00 0.00 C ATOM 150 CD GLU A 11 12.536 7.685 2.259 1.00 0.00 C ATOM 151 OE1 GLU A 11 11.684 7.672 1.388 1.00 0.00 O ATOM 152 OE2 GLU A 11 12.453 7.061 3.303 1.00 0.00 O ATOM 0 H GLU A 11 13.311 5.913 0.194 1.00 0.00 H new ATOM 0 HA GLU A 11 13.125 8.730 -0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.953 6.921 1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.522 8.521 0.742 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.369 8.584 2.944 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.496 9.550 1.771 1.00 0.00 H new ATOM 159 N GLY A 12 15.495 6.806 -1.751 1.00 0.00 N ATOM 160 CA GLY A 12 16.451 6.714 -2.849 1.00 0.00 C ATOM 161 C GLY A 12 15.963 5.775 -3.935 1.00 0.00 C ATOM 162 O GLY A 12 16.756 5.085 -4.571 1.00 0.00 O ATOM 0 H GLY A 12 15.473 5.992 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.618 7.705 -3.271 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.411 6.364 -2.469 1.00 0.00 H new ATOM 166 N GLY A 13 14.653 5.757 -4.155 1.00 0.00 N ATOM 167 CA GLY A 13 14.069 4.900 -5.183 1.00 0.00 C ATOM 168 C GLY A 13 14.788 3.557 -5.251 1.00 0.00 C ATOM 169 O GLY A 13 15.237 3.031 -4.238 1.00 0.00 O ATOM 0 H GLY A 13 13.978 6.322 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.012 4.740 -4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.127 5.397 -6.151 1.00 0.00 H new ATOM 173 N TRP A 14 14.901 3.014 -6.455 1.00 0.00 N ATOM 174 CA TRP A 14 15.569 1.732 -6.644 1.00 0.00 C ATOM 175 C TRP A 14 16.968 1.755 -6.045 1.00 0.00 C ATOM 176 O TRP A 14 17.337 0.870 -5.270 1.00 0.00 O ATOM 177 CB TRP A 14 15.662 1.405 -8.136 1.00 0.00 C ATOM 178 CG TRP A 14 16.273 0.050 -8.313 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.596 -0.216 -8.260 1.00 0.00 C ATOM 180 CD2 TRP A 14 15.609 -1.219 -8.570 1.00 0.00 C ATOM 181 NE1 TRP A 14 17.787 -1.572 -8.468 1.00 0.00 N ATOM 182 CE2 TRP A 14 16.587 -2.233 -8.664 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.257 -1.585 -8.730 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.246 -3.560 -8.908 1.00 0.00 C ATOM 185 CZ3 TRP A 14 13.909 -2.928 -8.977 1.00 0.00 C ATOM 186 CH2 TRP A 14 14.906 -3.912 -9.064 1.00 0.00 C ATOM 0 H TRP A 14 14.542 3.437 -7.311 1.00 0.00 H new ATOM 0 HA TRP A 14 14.982 0.967 -6.136 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.670 1.430 -8.587 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.264 2.157 -8.647 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.377 0.509 -8.084 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.700 -2.027 -8.476 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.485 -0.833 -8.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.016 -4.314 -8.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 12.871 -3.201 -9.100 1.00 0.00 H new ATOM 0 HH2 TRP A 14 14.636 -4.941 -9.252 1.00 0.00 H new ATOM 197 N THR A 15 17.742 2.770 -6.399 1.00 0.00 N ATOM 198 CA THR A 15 19.099 2.897 -5.887 1.00 0.00 C ATOM 199 C THR A 15 19.120 2.749 -4.367 1.00 0.00 C ATOM 200 O THR A 15 20.045 2.153 -3.807 1.00 0.00 O ATOM 201 CB THR A 15 19.679 4.266 -6.272 1.00 0.00 C ATOM 202 OG1 THR A 15 19.394 4.531 -7.638 1.00 0.00 O ATOM 203 CG2 THR A 15 21.196 4.257 -6.059 1.00 0.00 C ATOM 0 H THR A 15 17.456 3.514 -7.035 1.00 0.00 H new ATOM 0 HA THR A 15 19.705 2.105 -6.327 1.00 0.00 H new ATOM 0 HB THR A 15 19.230 5.040 -5.649 1.00 0.00 H new ATOM 0 HG1 THR A 15 19.762 5.405 -7.885 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.608 5.229 -6.332 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.415 4.052 -5.011 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.646 3.484 -6.682 1.00 0.00 H new ATOM 211 N GLY A 16 18.108 3.288 -3.710 1.00 0.00 N ATOM 212 CA GLY A 16 18.019 3.208 -2.258 1.00 0.00 C ATOM 213 C GLY A 16 17.787 1.771 -1.802 1.00 0.00 C ATOM 214 O GLY A 16 18.325 1.339 -0.784 1.00 0.00 O ATOM 0 H GLY A 16 17.337 3.785 -4.155 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.937 3.591 -1.812 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.205 3.841 -1.905 1.00 0.00 H new ATOM 218 N MET A 17 16.985 1.036 -2.566 1.00 0.00 N ATOM 219 CA MET A 17 16.689 -0.351 -2.231 1.00 0.00 C ATOM 220 C MET A 17 17.978 -1.150 -2.053 1.00 0.00 C ATOM 221 O MET A 17 18.160 -1.834 -1.043 1.00 0.00 O ATOM 222 CB MET A 17 15.843 -0.989 -3.333 1.00 0.00 C ATOM 223 CG MET A 17 15.445 -2.405 -2.919 1.00 0.00 C ATOM 224 SD MET A 17 14.264 -3.076 -4.118 1.00 0.00 S ATOM 225 CE MET A 17 15.453 -3.995 -5.125 1.00 0.00 C ATOM 0 H MET A 17 16.532 1.375 -3.415 1.00 0.00 H new ATOM 0 HA MET A 17 16.134 -0.364 -1.293 1.00 0.00 H new ATOM 0 HB2 MET A 17 14.952 -0.388 -3.515 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.405 -1.017 -4.267 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.328 -3.042 -2.867 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.002 -2.393 -1.923 1.00 0.00 H new ATOM 0 HE1 MET A 17 14.930 -4.496 -5.939 1.00 0.00 H new ATOM 0 HE2 MET A 17 16.190 -3.306 -5.537 1.00 0.00 H new ATOM 0 HE3 MET A 17 15.957 -4.738 -4.506 1.00 0.00 H new ATOM 235 N ILE A 18 18.865 -1.057 -3.035 1.00 0.00 N ATOM 236 CA ILE A 18 20.132 -1.777 -2.974 1.00 0.00 C ATOM 237 C ILE A 18 20.965 -1.304 -1.790 1.00 0.00 C ATOM 238 O ILE A 18 21.410 -2.108 -0.971 1.00 0.00 O ATOM 239 CB ILE A 18 20.917 -1.561 -4.270 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.089 -2.065 -5.457 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.236 -2.333 -4.206 1.00 0.00 C ATOM 242 CD1 ILE A 18 20.746 -1.618 -6.765 1.00 0.00 C ATOM 0 H ILE A 18 18.734 -0.496 -3.876 1.00 0.00 H new ATOM 0 HA ILE A 18 19.917 -2.838 -2.849 1.00 0.00 H new ATOM 0 HB ILE A 18 21.125 -0.498 -4.394 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.016 -3.152 -5.427 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.073 -1.675 -5.397 1.00 0.00 H new ATOM 0 HG21 ILE A 18 22.794 -2.178 -5.130 1.00 0.00 H new ATOM 0 HG22 ILE A 18 22.826 -1.976 -3.362 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.030 -3.396 -4.081 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.157 -1.977 -7.609 1.00 0.00 H new ATOM 0 HD12 ILE A 18 20.796 -0.530 -6.794 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.754 -2.029 -6.825 1.00 0.00 H new ATOM 254 N ASP A 19 21.180 0.003 -1.706 1.00 0.00 N ATOM 255 CA ASP A 19 21.971 0.569 -0.619 1.00 0.00 C ATOM 256 C ASP A 19 21.391 0.174 0.731 1.00 0.00 C ATOM 257 O ASP A 19 22.117 -0.246 1.631 1.00 0.00 O ATOM 258 CB ASP A 19 22.000 2.096 -0.737 1.00 0.00 C ATOM 259 CG ASP A 19 22.855 2.689 0.377 1.00 0.00 C ATOM 260 OD1 ASP A 19 24.007 2.299 0.483 1.00 0.00 O ATOM 261 OD2 ASP A 19 22.348 3.524 1.106 1.00 0.00 O ATOM 0 H ASP A 19 20.821 0.687 -2.372 1.00 0.00 H new ATOM 0 HA ASP A 19 22.986 0.177 -0.692 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.401 2.386 -1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 19 20.986 2.493 -0.679 1.00 0.00 H new ATOM 266 N GLY A 20 20.075 0.312 0.866 1.00 0.00 N ATOM 267 CA GLY A 20 19.407 -0.034 2.115 1.00 0.00 C ATOM 268 C GLY A 20 19.597 -1.508 2.447 1.00 0.00 C ATOM 269 O GLY A 20 19.783 -1.873 3.609 1.00 0.00 O ATOM 0 H GLY A 20 19.456 0.658 0.133 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.803 0.579 2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.343 0.190 2.037 1.00 0.00 H new ATOM 273 N TRP A 21 19.548 -2.352 1.422 1.00 0.00 N ATOM 274 CA TRP A 21 19.714 -3.788 1.619 1.00 0.00 C ATOM 275 C TRP A 21 21.088 -4.093 2.210 1.00 0.00 C ATOM 276 O TRP A 21 21.210 -4.873 3.153 1.00 0.00 O ATOM 277 CB TRP A 21 19.556 -4.520 0.286 1.00 0.00 C ATOM 278 CG TRP A 21 19.721 -5.991 0.499 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.770 -6.725 0.065 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.832 -6.913 1.190 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.580 -8.043 0.448 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.396 -8.207 1.144 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.595 -6.752 1.848 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.765 -9.303 1.727 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.956 -7.859 2.438 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.542 -9.131 2.375 1.00 0.00 C ATOM 0 H TRP A 21 19.396 -2.070 0.454 1.00 0.00 H new ATOM 0 HA TRP A 21 18.948 -4.131 2.314 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.575 -4.312 -0.141 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.297 -4.160 -0.428 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.616 -6.347 -0.489 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.233 -8.799 0.242 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.136 -5.776 1.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.220 -10.281 1.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 16.010 -7.728 2.942 1.00 0.00 H new ATOM 0 HH2 TRP A 21 17.047 -9.977 2.828 1.00 0.00 H new ATOM 365 N PHE B 3 33.811 -3.395 6.511 1.00 0.00 N ATOM 366 CA PHE B 3 33.222 -2.069 6.661 1.00 0.00 C ATOM 367 C PHE B 3 34.042 -1.032 5.899 1.00 0.00 C ATOM 368 O PHE B 3 33.492 -0.189 5.190 1.00 0.00 O ATOM 369 CB PHE B 3 33.163 -1.688 8.140 1.00 0.00 C ATOM 370 CG PHE B 3 32.247 -2.644 8.870 1.00 0.00 C ATOM 371 CD1 PHE B 3 30.861 -2.471 8.804 1.00 0.00 C ATOM 372 CD2 PHE B 3 32.787 -3.702 9.612 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.012 -3.356 9.479 1.00 0.00 C ATOM 374 CE2 PHE B 3 31.939 -4.586 10.287 1.00 0.00 C ATOM 375 CZ PHE B 3 30.551 -4.414 10.222 1.00 0.00 C ATOM 0 HA PHE B 3 32.212 -2.091 6.252 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.162 -1.721 8.575 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.801 -0.666 8.249 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.445 -1.654 8.232 1.00 0.00 H new ATOM 0 HD2 PHE B 3 33.858 -3.835 9.663 1.00 0.00 H new ATOM 0 HE1 PHE B 3 28.941 -3.223 9.427 1.00 0.00 H new ATOM 0 HE2 PHE B 3 32.355 -5.402 10.859 1.00 0.00 H new ATOM 0 HZ PHE B 3 29.897 -5.096 10.744 1.00 0.00 H new ATOM 385 N GLY B 4 35.361 -1.102 6.048 1.00 0.00 N ATOM 386 CA GLY B 4 36.248 -0.164 5.367 1.00 0.00 C ATOM 387 C GLY B 4 36.049 -0.224 3.859 1.00 0.00 C ATOM 388 O GLY B 4 35.929 0.804 3.196 1.00 0.00 O ATOM 0 H GLY B 4 35.837 -1.792 6.629 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.056 0.848 5.723 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.285 -0.396 5.610 1.00 0.00 H new ATOM 392 N ALA B 5 36.008 -1.437 3.320 1.00 0.00 N ATOM 393 CA ALA B 5 35.819 -1.619 1.886 1.00 0.00 C ATOM 394 C ALA B 5 34.535 -0.932 1.423 1.00 0.00 C ATOM 395 O ALA B 5 34.547 -0.156 0.472 1.00 0.00 O ATOM 396 CB ALA B 5 35.747 -3.118 1.555 1.00 0.00 C ATOM 0 H ALA B 5 36.102 -2.303 3.850 1.00 0.00 H new ATOM 0 HA ALA B 5 36.666 -1.171 1.366 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.606 -3.247 0.482 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.674 -3.603 1.860 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.910 -3.569 2.088 1.00 0.00 H new ATOM 402 N ILE B 6 33.434 -1.230 2.102 1.00 0.00 N ATOM 403 CA ILE B 6 32.150 -0.638 1.753 1.00 0.00 C ATOM 404 C ILE B 6 32.176 0.870 1.987 1.00 0.00 C ATOM 405 O ILE B 6 31.657 1.644 1.180 1.00 0.00 O ATOM 406 CB ILE B 6 31.036 -1.270 2.590 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.875 -2.742 2.194 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.720 -0.529 2.336 1.00 0.00 C ATOM 409 CD1 ILE B 6 29.981 -3.449 3.214 1.00 0.00 C ATOM 0 H ILE B 6 33.405 -1.874 2.892 1.00 0.00 H new ATOM 0 HA ILE B 6 31.958 -0.827 0.697 1.00 0.00 H new ATOM 0 HB ILE B 6 31.293 -1.201 3.647 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.438 -2.816 1.198 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.850 -3.227 2.151 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.927 -0.980 2.933 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.833 0.519 2.615 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.462 -0.597 1.279 1.00 0.00 H new ATOM 0 HD11 ILE B 6 29.866 -4.496 2.933 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.437 -3.386 4.202 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.002 -2.969 3.235 1.00 0.00 H new ATOM 421 N ALA B 7 32.775 1.278 3.099 1.00 0.00 N ATOM 422 CA ALA B 7 32.855 2.697 3.435 1.00 0.00 C ATOM 423 C ALA B 7 33.662 3.450 2.383 1.00 0.00 C ATOM 424 O ALA B 7 33.257 4.515 1.921 1.00 0.00 O ATOM 425 CB ALA B 7 33.508 2.873 4.807 1.00 0.00 C ATOM 0 H ALA B 7 33.209 0.654 3.779 1.00 0.00 H new ATOM 0 HA ALA B 7 31.844 3.104 3.461 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.564 3.934 5.050 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.913 2.359 5.562 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.513 2.452 4.788 1.00 0.00 H new ATOM 431 N ALA B 8 34.808 2.888 2.009 1.00 0.00 N ATOM 432 CA ALA B 8 35.664 3.516 1.011 1.00 0.00 C ATOM 433 C ALA B 8 34.928 3.644 -0.321 1.00 0.00 C ATOM 434 O ALA B 8 35.091 4.625 -1.038 1.00 0.00 O ATOM 435 CB ALA B 8 36.936 2.685 0.817 1.00 0.00 C ATOM 0 H ALA B 8 35.162 2.006 2.379 1.00 0.00 H new ATOM 0 HA ALA B 8 35.932 4.512 1.363 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.571 3.161 0.070 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.475 2.619 1.762 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.668 1.683 0.481 1.00 0.00 H new ATOM 441 N PHE B 9 34.122 2.639 -0.643 1.00 0.00 N ATOM 442 CA PHE B 9 33.370 2.649 -1.892 1.00 0.00 C ATOM 443 C PHE B 9 32.490 3.891 -1.974 1.00 0.00 C ATOM 444 O PHE B 9 32.402 4.535 -3.021 1.00 0.00 O ATOM 445 CB PHE B 9 32.498 1.396 -1.987 1.00 0.00 C ATOM 446 CG PHE B 9 31.886 1.309 -3.365 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.665 0.889 -4.449 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.541 1.648 -3.558 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.099 0.809 -5.727 1.00 0.00 C ATOM 450 CE2 PHE B 9 29.976 1.568 -4.836 1.00 0.00 C ATOM 451 CZ PHE B 9 30.755 1.148 -5.920 1.00 0.00 C ATOM 0 H PHE B 9 33.973 1.814 -0.062 1.00 0.00 H new ATOM 0 HA PHE B 9 34.077 2.662 -2.721 1.00 0.00 H new ATOM 0 HB2 PHE B 9 33.097 0.508 -1.787 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.714 1.428 -1.231 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.702 0.627 -4.300 1.00 0.00 H new ATOM 0 HD2 PHE B 9 29.940 1.971 -2.721 1.00 0.00 H new ATOM 0 HE1 PHE B 9 32.700 0.486 -6.564 1.00 0.00 H new ATOM 0 HE2 PHE B 9 28.939 1.830 -4.986 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.319 1.085 -6.906 1.00 0.00 H new ATOM 461 N ILE B 10 31.836 4.221 -0.866 1.00 0.00 N ATOM 462 CA ILE B 10 30.962 5.390 -0.827 1.00 0.00 C ATOM 463 C ILE B 10 31.758 6.644 -0.488 1.00 0.00 C ATOM 464 O ILE B 10 31.756 7.616 -1.243 1.00 0.00 O ATOM 465 CB ILE B 10 29.864 5.183 0.219 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.133 3.867 -0.062 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.866 6.343 0.149 1.00 0.00 C ATOM 468 CD1 ILE B 10 28.139 3.584 1.065 1.00 0.00 C ATOM 0 H ILE B 10 31.892 3.702 0.010 1.00 0.00 H new ATOM 0 HA ILE B 10 30.510 5.516 -1.811 1.00 0.00 H new ATOM 0 HB ILE B 10 30.312 5.147 1.212 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.610 3.926 -1.016 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.850 3.050 -0.142 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.084 6.196 0.894 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.384 7.281 0.348 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.419 6.379 -0.844 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.619 2.647 0.865 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.674 3.507 2.011 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.414 4.396 1.123 1.00 0.00 H new ATOM 701 N PHE C 3 -1.194 -3.664 6.369 1.00 0.00 N ATOM 702 CA PHE C 3 -1.842 -2.374 6.567 1.00 0.00 C ATOM 703 C PHE C 3 -1.009 -1.258 5.946 1.00 0.00 C ATOM 704 O PHE C 3 -1.543 -0.352 5.309 1.00 0.00 O ATOM 705 CB PHE C 3 -2.024 -2.105 8.064 1.00 0.00 C ATOM 706 CG PHE C 3 -2.856 -3.207 8.676 1.00 0.00 C ATOM 707 CD1 PHE C 3 -4.239 -3.242 8.462 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.243 -4.194 9.459 1.00 0.00 C ATOM 709 CE1 PHE C 3 -5.009 -4.263 9.030 1.00 0.00 C ATOM 710 CE2 PHE C 3 -3.014 -5.215 10.025 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.397 -5.250 9.812 1.00 0.00 C ATOM 0 HA PHE C 3 -2.818 -2.399 6.081 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -1.053 -2.052 8.556 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.510 -1.141 8.215 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.712 -2.481 7.859 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -1.176 -4.167 9.625 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -6.076 -4.290 8.865 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.542 -5.977 10.627 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.992 -6.038 10.251 1.00 0.00 H new ATOM 721 N GLY C 4 0.306 -1.333 6.137 1.00 0.00 N ATOM 722 CA GLY C 4 1.205 -0.324 5.593 1.00 0.00 C ATOM 723 C GLY C 4 1.104 -0.272 4.071 1.00 0.00 C ATOM 724 O GLY C 4 1.160 0.804 3.472 1.00 0.00 O ATOM 0 H GLY C 4 0.768 -2.077 6.660 1.00 0.00 H new ATOM 0 HA2 GLY C 4 0.960 0.652 6.012 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.231 -0.548 5.886 1.00 0.00 H new ATOM 728 N ALA C 5 0.958 -1.439 3.452 1.00 0.00 N ATOM 729 CA ALA C 5 0.851 -1.513 1.999 1.00 0.00 C ATOM 730 C ALA C 5 -0.424 -0.825 1.521 1.00 0.00 C ATOM 731 O ALA C 5 -0.398 -0.038 0.571 1.00 0.00 O ATOM 732 CB ALA C 5 0.846 -2.973 1.549 1.00 0.00 C ATOM 0 H ALA C 5 0.911 -2.340 3.929 1.00 0.00 H new ATOM 0 HA ALA C 5 1.710 -1.003 1.563 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.766 -3.019 0.463 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.771 -3.454 1.865 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.003 -3.489 1.998 1.00 0.00 H new ATOM 738 N ILE C 6 -1.536 -1.124 2.181 1.00 0.00 N ATOM 739 CA ILE C 6 -2.814 -0.527 1.810 1.00 0.00 C ATOM 740 C ILE C 6 -2.763 0.990 1.981 1.00 0.00 C ATOM 741 O ILE C 6 -3.234 1.736 1.124 1.00 0.00 O ATOM 742 CB ILE C 6 -3.929 -1.103 2.683 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.119 -2.587 2.352 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.237 -0.350 2.411 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.030 -3.234 3.402 1.00 0.00 C ATOM 0 H ILE C 6 -1.580 -1.770 2.969 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.015 -0.758 0.764 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.659 -0.993 3.733 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.556 -2.696 1.359 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.153 -3.092 2.332 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.031 -0.762 3.034 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.104 0.706 2.644 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.507 -0.458 1.361 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.165 -4.290 3.166 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.575 -3.138 4.388 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -5.999 -2.735 3.400 1.00 0.00 H new ATOM 757 N ALA C 7 -2.191 1.435 3.095 1.00 0.00 N ATOM 758 CA ALA C 7 -2.086 2.865 3.366 1.00 0.00 C ATOM 759 C ALA C 7 -1.248 3.551 2.288 1.00 0.00 C ATOM 760 O ALA C 7 -1.591 4.635 1.819 1.00 0.00 O ATOM 761 CB ALA C 7 -1.444 3.090 4.737 1.00 0.00 C ATOM 0 H ALA C 7 -1.797 0.834 3.818 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.088 3.294 3.361 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.369 4.160 4.932 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.058 2.623 5.507 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.448 2.648 4.749 1.00 0.00 H new ATOM 767 N ALA C 8 -0.150 2.909 1.902 1.00 0.00 N ATOM 768 CA ALA C 8 0.727 3.466 0.879 1.00 0.00 C ATOM 769 C ALA C 8 -0.015 3.599 -0.449 1.00 0.00 C ATOM 770 O ALA C 8 0.247 4.512 -1.228 1.00 0.00 O ATOM 771 CB ALA C 8 1.953 2.568 0.697 1.00 0.00 C ATOM 0 H ALA C 8 0.152 2.010 2.278 1.00 0.00 H new ATOM 0 HA ALA C 8 1.049 4.456 1.201 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.603 2.991 -0.069 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.498 2.501 1.639 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.632 1.572 0.391 1.00 0.00 H new ATOM 777 N PHE C 9 -0.937 2.676 -0.698 1.00 0.00 N ATOM 778 CA PHE C 9 -1.708 2.697 -1.933 1.00 0.00 C ATOM 779 C PHE C 9 -2.612 3.925 -1.982 1.00 0.00 C ATOM 780 O PHE C 9 -2.751 4.564 -3.024 1.00 0.00 O ATOM 781 CB PHE C 9 -2.562 1.429 -2.037 1.00 0.00 C ATOM 782 CG PHE C 9 -3.036 1.257 -3.464 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.141 0.823 -4.450 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.367 1.530 -3.798 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.578 0.663 -5.769 1.00 0.00 C ATOM 786 CE2 PHE C 9 -4.804 1.372 -5.117 1.00 0.00 C ATOM 787 CZ PHE C 9 -3.910 0.937 -6.103 1.00 0.00 C ATOM 0 H PHE C 9 -1.167 1.909 -0.066 1.00 0.00 H new ATOM 0 HA PHE C 9 -1.013 2.738 -2.771 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.981 0.560 -1.728 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.417 1.497 -1.364 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.114 0.612 -4.192 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.057 1.863 -3.037 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -1.888 0.328 -6.530 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -5.831 1.585 -5.375 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.248 0.813 -7.121 1.00 0.00 H new ATOM 797 N ILE C 10 -3.225 4.246 -0.848 1.00 0.00 N ATOM 798 CA ILE C 10 -4.113 5.396 -0.771 1.00 0.00 C ATOM 799 C ILE C 10 -3.310 6.694 -0.725 1.00 0.00 C ATOM 800 O ILE C 10 -3.651 7.670 -1.394 1.00 0.00 O ATOM 801 CB ILE C 10 -4.993 5.294 0.470 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.709 3.939 0.481 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.039 6.421 0.456 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.433 3.749 1.817 1.00 0.00 C ATOM 0 H ILE C 10 -3.123 3.728 0.025 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.742 5.404 -1.661 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.371 5.386 1.360 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.423 3.887 -0.341 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -4.989 3.135 0.329 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.667 6.346 1.344 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.533 7.387 0.450 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.659 6.330 -0.436 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -6.941 2.785 1.822 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.709 3.782 2.631 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.165 4.545 1.951 1.00 0.00 H new ATOM 816 N GLU C 11 -2.252 6.700 0.074 1.00 0.00 N ATOM 817 CA GLU C 11 -1.414 7.886 0.206 1.00 0.00 C ATOM 818 C GLU C 11 -0.948 8.365 -1.162 1.00 0.00 C ATOM 819 O GLU C 11 -0.636 9.543 -1.343 1.00 0.00 O ATOM 820 CB GLU C 11 -0.196 7.569 1.083 1.00 0.00 C ATOM 821 CG GLU C 11 -0.544 7.814 2.554 1.00 0.00 C ATOM 822 CD GLU C 11 -1.789 7.020 2.936 1.00 0.00 C ATOM 823 OE1 GLU C 11 -2.858 7.365 2.457 1.00 0.00 O ATOM 824 OE2 GLU C 11 -1.656 6.079 3.699 1.00 0.00 O ATOM 0 H GLU C 11 -1.954 5.904 0.637 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.002 8.676 0.673 1.00 0.00 H new ATOM 0 HB2 GLU C 11 0.109 6.532 0.939 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.648 8.193 0.790 1.00 0.00 H new ATOM 0 HG2 GLU C 11 0.293 7.521 3.188 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -0.715 8.877 2.723 1.00 0.00 H new ATOM 869 N THR C 15 -6.620 10.501 -7.098 1.00 0.00 N ATOM 870 CA THR C 15 -6.579 11.079 -8.437 1.00 0.00 C ATOM 871 C THR C 15 -5.309 10.655 -9.165 1.00 0.00 C ATOM 872 O THR C 15 -5.247 10.679 -10.393 1.00 0.00 O ATOM 873 CB THR C 15 -6.635 12.606 -8.350 1.00 0.00 C ATOM 874 OG1 THR C 15 -7.649 12.986 -7.425 1.00 0.00 O ATOM 875 CG2 THR C 15 -6.953 13.188 -9.725 1.00 0.00 C ATOM 0 HA THR C 15 -7.442 10.716 -8.995 1.00 0.00 H new ATOM 0 HB THR C 15 -5.671 12.987 -8.014 1.00 0.00 H new ATOM 0 HG1 THR C 15 -7.723 12.306 -6.723 1.00 0.00 H new ATOM 0 HG21 THR C 15 -6.992 14.275 -9.660 1.00 0.00 H new ATOM 0 HG22 THR C 15 -6.177 12.895 -10.432 1.00 0.00 H new ATOM 0 HG23 THR C 15 -7.917 12.810 -10.066 1.00 0.00 H new ATOM 883 N GLY C 16 -4.295 10.267 -8.396 1.00 0.00 N ATOM 884 CA GLY C 16 -3.030 9.838 -8.978 1.00 0.00 C ATOM 885 C GLY C 16 -3.179 8.489 -9.674 1.00 0.00 C ATOM 886 O GLY C 16 -2.639 8.277 -10.759 1.00 0.00 O ATOM 0 H GLY C 16 -4.325 10.241 -7.377 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -2.683 10.584 -9.693 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -2.272 9.767 -8.198 1.00 0.00 H new ATOM 890 N MET C 17 -3.912 7.580 -9.037 1.00 0.00 N ATOM 891 CA MET C 17 -4.121 6.253 -9.603 1.00 0.00 C ATOM 892 C MET C 17 -4.796 6.353 -10.967 1.00 0.00 C ATOM 893 O MET C 17 -4.390 5.688 -11.921 1.00 0.00 O ATOM 894 CB MET C 17 -4.988 5.415 -8.662 1.00 0.00 C ATOM 895 CG MET C 17 -5.158 4.009 -9.241 1.00 0.00 C ATOM 896 SD MET C 17 -5.888 2.927 -7.987 1.00 0.00 S ATOM 897 CE MET C 17 -7.482 3.773 -7.851 1.00 0.00 C ATOM 0 H MET C 17 -4.367 7.736 -8.137 1.00 0.00 H new ATOM 0 HA MET C 17 -3.150 5.773 -9.725 1.00 0.00 H new ATOM 0 HB2 MET C 17 -4.526 5.360 -7.676 1.00 0.00 H new ATOM 0 HB3 MET C 17 -5.962 5.886 -8.532 1.00 0.00 H new ATOM 0 HG2 MET C 17 -5.796 4.042 -10.124 1.00 0.00 H new ATOM 0 HG3 MET C 17 -4.193 3.616 -9.559 1.00 0.00 H new ATOM 0 HE1 MET C 17 -8.216 3.097 -7.412 1.00 0.00 H new ATOM 0 HE2 MET C 17 -7.374 4.653 -7.217 1.00 0.00 H new ATOM 0 HE3 MET C 17 -7.817 4.079 -8.842 1.00 0.00 H new ATOM 907 N ILE C 18 -5.827 7.186 -11.052 1.00 0.00 N ATOM 908 CA ILE C 18 -6.553 7.360 -12.306 1.00 0.00 C ATOM 909 C ILE C 18 -5.639 7.946 -13.378 1.00 0.00 C ATOM 910 O ILE C 18 -5.638 7.494 -14.520 1.00 0.00 O ATOM 911 CB ILE C 18 -7.751 8.287 -12.089 1.00 0.00 C ATOM 912 CG1 ILE C 18 -8.767 7.597 -11.169 1.00 0.00 C ATOM 913 CG2 ILE C 18 -8.411 8.594 -13.435 1.00 0.00 C ATOM 914 CD1 ILE C 18 -9.835 8.606 -10.743 1.00 0.00 C ATOM 0 H ILE C 18 -6.177 7.747 -10.276 1.00 0.00 H new ATOM 0 HA ILE C 18 -6.905 6.384 -12.641 1.00 0.00 H new ATOM 0 HB ILE C 18 -7.413 9.216 -11.630 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -9.231 6.757 -11.686 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -8.263 7.192 -10.291 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -9.264 9.254 -13.280 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -7.690 9.081 -14.091 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -8.750 7.665 -13.894 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -10.557 8.117 -10.089 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -9.364 9.431 -10.210 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -10.346 8.989 -11.626 1.00 0.00 H new ATOM 926 N ASP C 19 -4.866 8.957 -12.998 1.00 0.00 N ATOM 927 CA ASP C 19 -3.953 9.598 -13.932 1.00 0.00 C ATOM 928 C ASP C 19 -2.948 8.588 -14.477 1.00 0.00 C ATOM 929 O ASP C 19 -2.703 8.529 -15.682 1.00 0.00 O ATOM 930 CB ASP C 19 -3.203 10.736 -13.233 1.00 0.00 C ATOM 931 CG ASP C 19 -2.259 11.420 -14.218 1.00 0.00 C ATOM 932 OD1 ASP C 19 -2.729 12.244 -14.986 1.00 0.00 O ATOM 933 OD2 ASP C 19 -1.079 11.110 -14.190 1.00 0.00 O ATOM 0 H ASP C 19 -4.854 9.347 -12.056 1.00 0.00 H new ATOM 0 HA ASP C 19 -4.536 10.000 -14.761 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -3.913 11.460 -12.835 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -2.638 10.345 -12.387 1.00 0.00 H new ATOM 938 N GLY C 20 -2.370 7.793 -13.582 1.00 0.00 N ATOM 939 CA GLY C 20 -1.393 6.789 -13.983 1.00 0.00 C ATOM 940 C GLY C 20 -2.043 5.711 -14.838 1.00 0.00 C ATOM 941 O GLY C 20 -1.410 5.159 -15.744 1.00 0.00 O ATOM 0 H GLY C 20 -2.560 7.824 -12.580 1.00 0.00 H new ATOM 0 HA2 GLY C 20 -0.586 7.264 -14.541 1.00 0.00 H new ATOM 0 HA3 GLY C 20 -0.946 6.337 -13.098 1.00 0.00 H new ATOM 945 N TRP C 21 -3.303 5.414 -14.553 1.00 0.00 N ATOM 946 CA TRP C 21 -4.026 4.395 -15.308 1.00 0.00 C ATOM 947 C TRP C 21 -4.021 4.727 -16.798 1.00 0.00 C ATOM 948 O TRP C 21 -3.615 3.913 -17.624 1.00 0.00 O ATOM 949 CB TRP C 21 -5.474 4.307 -14.807 1.00 0.00 C ATOM 950 CG TRP C 21 -5.964 2.899 -14.940 1.00 0.00 C ATOM 951 CD1 TRP C 21 -5.696 2.080 -15.983 1.00 0.00 C ATOM 952 CD2 TRP C 21 -6.790 2.135 -14.021 1.00 0.00 C ATOM 953 NE1 TRP C 21 -6.310 0.860 -15.760 1.00 0.00 N ATOM 954 CE2 TRP C 21 -6.999 0.848 -14.560 1.00 0.00 C ATOM 955 CE3 TRP C 21 -7.379 2.436 -12.775 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -7.759 -0.111 -13.895 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -8.148 1.469 -12.101 1.00 0.00 C ATOM 958 CH2 TRP C 21 -8.336 0.198 -12.664 1.00 0.00 C ATOM 0 H TRP C 21 -3.844 5.859 -13.811 1.00 0.00 H new ATOM 0 HA TRP C 21 -3.529 3.436 -15.160 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -5.530 4.626 -13.766 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -6.110 4.980 -15.381 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -5.101 2.336 -16.847 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -6.261 0.068 -16.401 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -7.239 3.413 -12.336 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -7.901 -1.089 -14.331 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -8.595 1.706 -11.147 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -8.928 -0.541 -12.144 1.00 0.00 H new ATOM 969 N TYR C 22 -4.471 5.932 -17.132 1.00 0.00 N ATOM 970 CA TYR C 22 -4.508 6.364 -18.524 1.00 0.00 C ATOM 971 C TYR C 22 -3.092 6.504 -19.077 1.00 0.00 C ATOM 972 O TYR C 22 -2.836 6.191 -20.239 1.00 0.00 O ATOM 973 CB TYR C 22 -5.238 7.704 -18.638 1.00 0.00 C ATOM 974 CG TYR C 22 -6.720 7.488 -18.441 1.00 0.00 C ATOM 975 CD1 TYR C 22 -7.467 6.827 -19.424 1.00 0.00 C ATOM 976 CD2 TYR C 22 -7.348 7.949 -17.278 1.00 0.00 C ATOM 977 CE1 TYR C 22 -8.839 6.626 -19.243 1.00 0.00 C ATOM 978 CE2 TYR C 22 -8.720 7.748 -17.097 1.00 0.00 C ATOM 979 CZ TYR C 22 -9.466 7.088 -18.079 1.00 0.00 C ATOM 980 OH TYR C 22 -10.820 6.890 -17.901 1.00 0.00 O ATOM 0 H TYR C 22 -4.813 6.622 -16.463 1.00 0.00 H new ATOM 0 HA TYR C 22 -5.042 5.612 -19.105 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -4.859 8.402 -17.891 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -5.051 8.150 -19.615 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -6.983 6.472 -20.322 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -6.773 8.460 -16.520 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -9.415 6.115 -20.000 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -9.204 8.102 -16.199 1.00 0.00 H new ATOM 0 HH TYR C 22 -11.096 7.270 -17.041 1.00 0.00 H new