USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 1 ALA N :NH3+ -125:sc= -0.662 (180deg=-2.6!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 83:sc= -0.708 USER MOD Single : A 17 GLN : amide:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -1.39 F(o=-2!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.175 3.667 -4.255 1.00 0.00 N ATOM 2 CA ALA A 1 18.483 4.008 -2.980 1.00 0.00 C ATOM 3 C ALA A 1 19.517 4.123 -1.844 1.00 0.00 C ATOM 4 O ALA A 1 19.557 3.273 -0.976 1.00 0.00 O ATOM 5 CB ALA A 1 17.480 2.903 -2.640 1.00 0.00 C ATOM 0 H1 ALA A 1 18.932 4.371 -4.981 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.204 3.668 -4.103 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.873 2.724 -4.572 1.00 0.00 H new ATOM 0 HA ALA A 1 17.962 4.959 -3.093 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.971 3.148 -1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.747 2.818 -3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.007 1.955 -2.528 1.00 0.00 H new ATOM 13 N PRO A 2 20.334 5.164 -1.869 1.00 0.00 N ATOM 14 CA PRO A 2 21.359 5.353 -0.823 1.00 0.00 C ATOM 15 C PRO A 2 20.676 5.479 0.552 1.00 0.00 C ATOM 16 O PRO A 2 19.596 4.965 0.765 1.00 0.00 O ATOM 17 CB PRO A 2 22.116 6.653 -1.231 1.00 0.00 C ATOM 18 CG PRO A 2 21.542 7.107 -2.613 1.00 0.00 C ATOM 19 CD PRO A 2 20.311 6.214 -2.916 1.00 0.00 C ATOM 0 HA PRO A 2 22.052 4.516 -0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 2 21.975 7.432 -0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 2 23.188 6.468 -1.301 1.00 0.00 H new ATOM 0 HG2 PRO A 2 21.256 8.158 -2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 2 22.294 7.003 -3.395 1.00 0.00 H new ATOM 0 HD2 PRO A 2 19.386 6.790 -2.878 1.00 0.00 H new ATOM 0 HD3 PRO A 2 20.375 5.779 -3.913 1.00 0.00 H new ATOM 27 N GLY A 3 21.299 6.158 1.482 1.00 0.00 N ATOM 28 CA GLY A 3 20.699 6.324 2.845 1.00 0.00 C ATOM 29 C GLY A 3 21.199 5.207 3.762 1.00 0.00 C ATOM 30 O GLY A 3 21.974 5.438 4.669 1.00 0.00 O ATOM 0 H GLY A 3 22.205 6.609 1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 3 20.970 7.296 3.257 1.00 0.00 H new ATOM 0 HA3 GLY A 3 19.611 6.297 2.781 1.00 0.00 H new ATOM 34 N ALA A 4 20.764 3.996 3.536 1.00 0.00 N ATOM 35 CA ALA A 4 21.219 2.868 4.401 1.00 0.00 C ATOM 36 C ALA A 4 20.772 1.538 3.791 1.00 0.00 C ATOM 37 O ALA A 4 20.555 0.568 4.490 1.00 0.00 O ATOM 38 CB ALA A 4 20.609 3.018 5.797 1.00 0.00 C ATOM 0 H ALA A 4 20.115 3.739 2.792 1.00 0.00 H new ATOM 0 HA ALA A 4 22.306 2.885 4.473 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.941 2.195 6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.930 3.963 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 4 19.522 3.003 5.722 1.00 0.00 H new ATOM 44 N LEU A 5 20.624 1.487 2.491 1.00 0.00 N ATOM 45 CA LEU A 5 20.183 0.217 1.826 1.00 0.00 C ATOM 46 C LEU A 5 18.887 -0.286 2.506 1.00 0.00 C ATOM 47 O LEU A 5 18.920 -1.285 3.197 1.00 0.00 O ATOM 48 CB LEU A 5 21.295 -0.859 1.955 1.00 0.00 C ATOM 49 CG LEU A 5 22.362 -0.690 0.855 1.00 0.00 C ATOM 50 CD1 LEU A 5 23.089 0.655 1.016 1.00 0.00 C ATOM 51 CD2 LEU A 5 23.377 -1.837 0.964 1.00 0.00 C ATOM 0 H LEU A 5 20.789 2.270 1.858 1.00 0.00 H new ATOM 0 HA LEU A 5 19.994 0.404 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.765 -0.785 2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.853 -1.853 1.887 1.00 0.00 H new ATOM 0 HG LEU A 5 21.877 -0.710 -0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.839 0.759 0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.369 1.469 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.576 0.691 1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.136 -1.726 0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 5 23.852 -1.810 1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.864 -2.790 0.835 1.00 0.00 H new ATOM 63 N PRO A 6 17.781 0.413 2.306 1.00 0.00 N ATOM 64 CA PRO A 6 16.503 0.006 2.925 1.00 0.00 C ATOM 65 C PRO A 6 16.114 -1.401 2.441 1.00 0.00 C ATOM 66 O PRO A 6 16.622 -1.892 1.453 1.00 0.00 O ATOM 67 CB PRO A 6 15.475 1.087 2.476 1.00 0.00 C ATOM 68 CG PRO A 6 16.263 2.166 1.664 1.00 0.00 C ATOM 69 CD PRO A 6 17.709 1.636 1.471 1.00 0.00 C ATOM 0 HA PRO A 6 16.554 -0.052 4.012 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.691 0.641 1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.987 1.537 3.341 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.787 2.344 0.700 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.271 3.117 2.196 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.911 1.412 0.424 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.446 2.374 1.787 1.00 0.00 H new ATOM 77 N THR A 7 15.214 -2.052 3.137 1.00 0.00 N ATOM 78 CA THR A 7 14.778 -3.429 2.734 1.00 0.00 C ATOM 79 C THR A 7 13.311 -3.626 3.124 1.00 0.00 C ATOM 80 O THR A 7 12.863 -4.732 3.351 1.00 0.00 O ATOM 81 CB THR A 7 15.637 -4.473 3.459 1.00 0.00 C ATOM 82 OG1 THR A 7 15.453 -4.339 4.861 1.00 0.00 O ATOM 83 CG2 THR A 7 17.117 -4.269 3.116 1.00 0.00 C ATOM 0 H THR A 7 14.759 -1.687 3.973 1.00 0.00 H new ATOM 0 HA THR A 7 14.894 -3.547 1.657 1.00 0.00 H new ATOM 0 HB THR A 7 15.334 -5.470 3.140 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.999 -5.006 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 7 17.717 -5.015 3.636 1.00 0.00 H new ATOM 0 HG22 THR A 7 17.259 -4.374 2.040 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.429 -3.272 3.427 1.00 0.00 H new ATOM 91 N TYR A 8 12.562 -2.552 3.207 1.00 0.00 N ATOM 92 CA TYR A 8 11.113 -2.641 3.587 1.00 0.00 C ATOM 93 C TYR A 8 10.314 -1.640 2.743 1.00 0.00 C ATOM 94 O TYR A 8 9.210 -1.264 3.077 1.00 0.00 O ATOM 95 CB TYR A 8 10.977 -2.290 5.069 1.00 0.00 C ATOM 96 CG TYR A 8 11.770 -1.031 5.349 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.222 0.220 5.039 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.053 -1.109 5.911 1.00 0.00 C ATOM 99 CE1 TYR A 8 11.951 1.388 5.291 1.00 0.00 C ATOM 100 CE2 TYR A 8 13.782 0.059 6.164 1.00 0.00 C ATOM 101 CZ TYR A 8 13.231 1.307 5.855 1.00 0.00 C ATOM 102 OH TYR A 8 13.949 2.459 6.103 1.00 0.00 O ATOM 0 H TYR A 8 12.896 -1.605 3.026 1.00 0.00 H new ATOM 0 HA TYR A 8 10.733 -3.647 3.410 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.928 -2.140 5.326 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.342 -3.111 5.686 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.235 0.284 4.605 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.479 -2.072 6.149 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.527 2.352 5.051 1.00 0.00 H new ATOM 0 HE2 TYR A 8 14.769 -0.003 6.597 1.00 0.00 H new ATOM 0 HH TYR A 8 14.816 2.226 6.496 1.00 0.00 H new ATOM 112 N TRP A 9 10.872 -1.213 1.650 1.00 0.00 N ATOM 113 CA TRP A 9 10.175 -0.238 0.758 1.00 0.00 C ATOM 114 C TRP A 9 9.031 -0.926 -0.041 1.00 0.00 C ATOM 115 O TRP A 9 7.973 -0.344 -0.175 1.00 0.00 O ATOM 116 CB TRP A 9 11.232 0.389 -0.204 1.00 0.00 C ATOM 117 CG TRP A 9 11.399 1.855 0.067 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.990 2.386 1.161 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.968 2.972 -0.746 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.954 3.767 1.056 1.00 0.00 N ATOM 121 CE2 TRP A 9 11.335 4.172 -0.101 1.00 0.00 C ATOM 122 CE3 TRP A 9 10.304 3.052 -1.975 1.00 0.00 C ATOM 123 CZ2 TRP A 9 11.052 5.415 -0.656 1.00 0.00 C ATOM 124 CZ3 TRP A 9 10.014 4.304 -2.541 1.00 0.00 C ATOM 125 CH2 TRP A 9 10.391 5.483 -1.878 1.00 0.00 C ATOM 0 H TRP A 9 11.796 -1.500 1.327 1.00 0.00 H new ATOM 0 HA TRP A 9 9.714 0.545 1.360 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.188 -0.119 -0.081 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.922 0.239 -1.238 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.418 1.827 1.980 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.340 4.405 1.752 1.00 0.00 H new ATOM 0 HE3 TRP A 9 10.014 2.148 -2.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.343 6.320 -0.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 9.500 4.360 -3.489 1.00 0.00 H new ATOM 0 HH2 TRP A 9 10.167 6.444 -2.317 1.00 0.00 H new ATOM 136 N PRO A 10 9.261 -2.113 -0.583 1.00 0.00 N ATOM 137 CA PRO A 10 8.228 -2.799 -1.390 1.00 0.00 C ATOM 138 C PRO A 10 6.897 -2.938 -0.626 1.00 0.00 C ATOM 139 O PRO A 10 5.843 -2.703 -1.187 1.00 0.00 O ATOM 140 CB PRO A 10 8.856 -4.177 -1.744 1.00 0.00 C ATOM 141 CG PRO A 10 10.376 -4.059 -1.428 1.00 0.00 C ATOM 142 CD PRO A 10 10.534 -2.865 -0.455 1.00 0.00 C ATOM 0 HA PRO A 10 7.966 -2.235 -2.285 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.398 -4.975 -1.159 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.695 -4.419 -2.794 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.751 -4.978 -0.977 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.950 -3.894 -2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.693 -3.205 0.568 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.390 -2.245 -0.722 1.00 0.00 H new ATOM 150 N TRP A 11 6.913 -3.311 0.633 1.00 0.00 N ATOM 151 CA TRP A 11 5.615 -3.443 1.365 1.00 0.00 C ATOM 152 C TRP A 11 5.036 -2.035 1.583 1.00 0.00 C ATOM 153 O TRP A 11 3.842 -1.838 1.588 1.00 0.00 O ATOM 154 CB TRP A 11 5.838 -4.173 2.718 1.00 0.00 C ATOM 155 CG TRP A 11 6.238 -3.196 3.772 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.494 -2.961 4.193 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.375 -2.302 4.516 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.458 -1.961 5.148 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.168 -1.528 5.385 1.00 0.00 C ATOM 160 CE3 TRP A 11 3.988 -2.093 4.517 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.600 -0.571 6.227 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.419 -1.136 5.364 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.222 -0.376 6.216 1.00 0.00 C ATOM 0 H TRP A 11 7.750 -3.525 1.175 1.00 0.00 H new ATOM 0 HA TRP A 11 4.910 -4.036 0.783 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.925 -4.687 3.017 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.610 -4.934 2.606 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.381 -3.468 3.844 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.283 -1.589 5.619 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.356 -2.674 3.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.226 0.015 6.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.350 -0.984 5.359 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.775 0.362 6.865 1.00 0.00 H new ATOM 174 N LEU A 12 5.893 -1.065 1.773 1.00 0.00 N ATOM 175 CA LEU A 12 5.418 0.333 2.002 1.00 0.00 C ATOM 176 C LEU A 12 4.809 0.871 0.708 1.00 0.00 C ATOM 177 O LEU A 12 3.703 1.374 0.697 1.00 0.00 O ATOM 178 CB LEU A 12 6.615 1.206 2.428 1.00 0.00 C ATOM 179 CG LEU A 12 6.178 2.666 2.739 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.504 2.757 4.120 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.415 3.578 2.727 1.00 0.00 C ATOM 0 H LEU A 12 6.906 -1.182 1.779 1.00 0.00 H new ATOM 0 HA LEU A 12 4.663 0.352 2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.087 0.772 3.309 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.363 1.211 1.635 1.00 0.00 H new ATOM 0 HG LEU A 12 5.463 2.982 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.208 3.788 4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.622 2.117 4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.204 2.430 4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.114 4.603 2.945 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.124 3.240 3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.886 3.539 1.745 1.00 0.00 H new ATOM 193 N CYS A 13 5.511 0.762 -0.390 1.00 0.00 N ATOM 194 CA CYS A 13 4.951 1.264 -1.679 1.00 0.00 C ATOM 195 C CYS A 13 3.598 0.586 -1.912 1.00 0.00 C ATOM 196 O CYS A 13 2.631 1.212 -2.299 1.00 0.00 O ATOM 197 CB CYS A 13 5.923 0.931 -2.818 1.00 0.00 C ATOM 198 SG CYS A 13 7.285 2.123 -2.810 1.00 0.00 S ATOM 0 H CYS A 13 6.442 0.350 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 13 4.815 2.345 -1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.310 -0.081 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.403 0.962 -3.776 1.00 0.00 H new ATOM 0 HG CYS A 13 8.183 1.750 -1.947 1.00 0.00 H new ATOM 204 N ALA A 14 3.524 -0.689 -1.648 1.00 0.00 N ATOM 205 CA ALA A 14 2.234 -1.405 -1.820 1.00 0.00 C ATOM 206 C ALA A 14 1.249 -0.875 -0.777 1.00 0.00 C ATOM 207 O ALA A 14 0.081 -0.714 -1.039 1.00 0.00 O ATOM 208 CB ALA A 14 2.448 -2.905 -1.605 1.00 0.00 C ATOM 0 H ALA A 14 4.301 -1.263 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 14 1.844 -1.243 -2.825 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.501 -3.429 -1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.169 -3.278 -2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.827 -3.078 -0.598 1.00 0.00 H new ATOM 214 N ALA A 15 1.722 -0.599 0.405 1.00 0.00 N ATOM 215 CA ALA A 15 0.827 -0.077 1.474 1.00 0.00 C ATOM 216 C ALA A 15 0.214 1.252 1.024 1.00 0.00 C ATOM 217 O ALA A 15 -0.876 1.613 1.423 1.00 0.00 O ATOM 218 CB ALA A 15 1.637 0.134 2.760 1.00 0.00 C ATOM 0 H ALA A 15 2.698 -0.714 0.679 1.00 0.00 H new ATOM 0 HA ALA A 15 0.029 -0.794 1.664 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.983 0.516 3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.068 -0.815 3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.436 0.851 2.573 1.00 0.00 H new ATOM 224 N ALA A 16 0.913 1.986 0.203 1.00 0.00 N ATOM 225 CA ALA A 16 0.385 3.299 -0.270 1.00 0.00 C ATOM 226 C ALA A 16 -0.799 3.080 -1.213 1.00 0.00 C ATOM 227 O ALA A 16 -1.872 3.611 -1.007 1.00 0.00 O ATOM 228 CB ALA A 16 1.492 4.052 -1.010 1.00 0.00 C ATOM 0 H ALA A 16 1.831 1.733 -0.163 1.00 0.00 H new ATOM 0 HA ALA A 16 0.052 3.881 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.110 5.012 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.332 4.218 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.824 3.463 -1.865 1.00 0.00 H new ATOM 234 N GLN A 17 -0.619 2.305 -2.250 1.00 0.00 N ATOM 235 CA GLN A 17 -1.745 2.062 -3.199 1.00 0.00 C ATOM 236 C GLN A 17 -2.814 1.223 -2.506 1.00 0.00 C ATOM 237 O GLN A 17 -3.991 1.520 -2.569 1.00 0.00 O ATOM 238 CB GLN A 17 -1.227 1.318 -4.432 1.00 0.00 C ATOM 239 CG GLN A 17 -0.139 2.151 -5.111 1.00 0.00 C ATOM 240 CD GLN A 17 0.386 1.403 -6.337 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.479 1.962 -7.412 1.00 0.00 O ATOM 242 NE2 GLN A 17 0.738 0.152 -6.221 1.00 0.00 N ATOM 0 H GLN A 17 0.255 1.832 -2.480 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.173 3.015 -3.509 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.828 0.346 -4.142 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.045 1.132 -5.128 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.540 3.120 -5.407 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.676 2.343 -4.413 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.660 -0.318 -5.319 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.091 -0.356 -7.032 1.00 0.00 H new ATOM 251 N VAL A 18 -2.413 0.181 -1.829 1.00 0.00 N ATOM 252 CA VAL A 18 -3.398 -0.677 -1.112 1.00 0.00 C ATOM 253 C VAL A 18 -4.232 0.209 -0.176 1.00 0.00 C ATOM 254 O VAL A 18 -5.394 -0.046 0.064 1.00 0.00 O ATOM 255 CB VAL A 18 -2.635 -1.758 -0.314 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.590 -2.503 0.637 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.005 -2.762 -1.296 1.00 0.00 C ATOM 0 H VAL A 18 -1.440 -0.114 -1.742 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.066 -1.172 -1.817 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.857 -1.276 0.279 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.035 -3.260 1.190 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.033 -1.794 1.337 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.379 -2.983 0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.465 -3.527 -0.738 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.789 -3.231 -1.890 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.313 -2.239 -1.957 1.00 0.00 H new ATOM 267 N ALA A 19 -3.649 1.262 0.335 1.00 0.00 N ATOM 268 CA ALA A 19 -4.410 2.177 1.232 1.00 0.00 C ATOM 269 C ALA A 19 -5.403 2.982 0.393 1.00 0.00 C ATOM 270 O ALA A 19 -6.492 3.293 0.831 1.00 0.00 O ATOM 271 CB ALA A 19 -3.441 3.131 1.933 1.00 0.00 C ATOM 0 H ALA A 19 -2.678 1.527 0.169 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.946 1.596 1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.999 3.800 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.728 2.556 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.905 3.718 1.187 1.00 0.00 H new ATOM 277 N ALA A 20 -5.032 3.325 -0.815 1.00 0.00 N ATOM 278 CA ALA A 20 -5.953 4.112 -1.685 1.00 0.00 C ATOM 279 C ALA A 20 -7.103 3.219 -2.154 1.00 0.00 C ATOM 280 O ALA A 20 -8.260 3.568 -2.031 1.00 0.00 O ATOM 281 CB ALA A 20 -5.182 4.630 -2.902 1.00 0.00 C ATOM 0 H ALA A 20 -4.132 3.093 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.355 4.954 -1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.853 5.206 -3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.362 5.267 -2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.781 3.787 -3.465 1.00 0.00 H new ATOM 287 N LEU A 21 -6.796 2.070 -2.692 1.00 0.00 N ATOM 288 CA LEU A 21 -7.876 1.160 -3.169 1.00 0.00 C ATOM 289 C LEU A 21 -8.693 0.672 -1.968 1.00 0.00 C ATOM 290 O LEU A 21 -9.900 0.629 -2.012 1.00 0.00 O ATOM 291 CB LEU A 21 -7.246 -0.045 -3.902 1.00 0.00 C ATOM 292 CG LEU A 21 -6.760 0.365 -5.323 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.666 -0.599 -5.800 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.925 0.317 -6.334 1.00 0.00 C ATOM 0 H LEU A 21 -5.846 1.723 -2.822 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.531 1.694 -3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.407 -0.431 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.976 -0.851 -3.981 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.370 1.381 -5.264 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.331 -0.306 -6.795 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.824 -0.564 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.065 -1.613 -5.836 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.563 0.607 -7.320 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.327 -0.695 -6.378 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.709 1.005 -6.018 1.00 0.00 H new ATOM 306 N ALA A 22 -8.045 0.299 -0.900 1.00 0.00 N ATOM 307 CA ALA A 22 -8.792 -0.188 0.293 1.00 0.00 C ATOM 308 C ALA A 22 -9.687 0.930 0.842 1.00 0.00 C ATOM 309 O ALA A 22 -10.768 0.680 1.331 1.00 0.00 O ATOM 310 CB ALA A 22 -7.798 -0.620 1.374 1.00 0.00 C ATOM 0 H ALA A 22 -7.030 0.310 -0.802 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.414 -1.036 0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.343 -0.977 2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.166 -1.420 0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.176 0.229 1.656 1.00 0.00 H new ATOM 316 N ALA A 23 -9.245 2.159 0.770 1.00 0.00 N ATOM 317 CA ALA A 23 -10.076 3.285 1.297 1.00 0.00 C ATOM 318 C ALA A 23 -11.281 3.515 0.380 1.00 0.00 C ATOM 319 O ALA A 23 -12.414 3.523 0.818 1.00 0.00 O ATOM 320 CB ALA A 23 -9.230 4.559 1.350 1.00 0.00 C ATOM 0 H ALA A 23 -8.347 2.432 0.370 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.427 3.034 2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.834 5.381 1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.374 4.400 2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.878 4.804 0.348 1.00 0.00 H new ATOM 326 N TRP A 24 -11.047 3.692 -0.891 1.00 0.00 N ATOM 327 CA TRP A 24 -12.168 3.910 -1.840 1.00 0.00 C ATOM 328 C TRP A 24 -13.083 2.689 -1.804 1.00 0.00 C ATOM 329 O TRP A 24 -14.285 2.785 -1.652 1.00 0.00 O ATOM 330 CB TRP A 24 -11.587 4.071 -3.242 1.00 0.00 C ATOM 331 CG TRP A 24 -12.688 4.294 -4.215 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.188 5.491 -4.526 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.429 3.321 -4.992 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.192 5.334 -5.465 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.377 4.004 -5.785 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.361 1.930 -5.082 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.234 3.321 -6.647 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.221 1.231 -5.947 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.156 1.927 -6.729 1.00 0.00 C ATOM 0 H TRP A 24 -10.119 3.694 -1.313 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.735 4.800 -1.569 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.892 4.911 -3.265 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.020 3.181 -3.516 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.861 6.433 -4.111 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.727 6.103 -5.869 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.644 1.388 -4.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.951 3.863 -7.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.162 0.154 -6.010 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.814 1.387 -7.393 1.00 0.00 H new ATOM 350 N LEU A 25 -12.496 1.542 -1.943 1.00 0.00 N ATOM 351 CA LEU A 25 -13.264 0.267 -1.922 1.00 0.00 C ATOM 352 C LEU A 25 -14.122 0.208 -0.657 1.00 0.00 C ATOM 353 O LEU A 25 -15.178 -0.392 -0.637 1.00 0.00 O ATOM 354 CB LEU A 25 -12.256 -0.894 -1.937 1.00 0.00 C ATOM 355 CG LEU A 25 -12.980 -2.283 -1.887 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.276 -3.280 -2.822 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.950 -2.862 -0.460 1.00 0.00 C ATOM 0 H LEU A 25 -11.491 1.428 -2.074 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.922 0.199 -2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.643 -0.834 -2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.582 -0.803 -1.085 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.012 -2.131 -2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.787 -4.242 -2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.301 -2.901 -3.844 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.240 -3.405 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.458 -3.826 -0.448 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.916 -2.993 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.455 -2.177 0.221 1.00 0.00 H new ATOM 369 N LEU A 26 -13.680 0.840 0.397 1.00 0.00 N ATOM 370 CA LEU A 26 -14.474 0.834 1.657 1.00 0.00 C ATOM 371 C LEU A 26 -15.841 1.477 1.370 1.00 0.00 C ATOM 372 O LEU A 26 -16.825 1.200 2.025 1.00 0.00 O ATOM 373 CB LEU A 26 -13.700 1.636 2.741 1.00 0.00 C ATOM 374 CG LEU A 26 -13.886 1.014 4.140 1.00 0.00 C ATOM 375 CD1 LEU A 26 -13.102 1.841 5.164 1.00 0.00 C ATOM 376 CD2 LEU A 26 -15.377 0.993 4.522 1.00 0.00 C ATOM 0 H LEU A 26 -12.803 1.360 0.439 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.628 -0.182 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.640 1.660 2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.049 2.669 2.751 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.515 -0.011 4.130 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.229 1.407 6.156 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.045 1.840 4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.474 2.865 5.166 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.493 0.551 5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.765 2.012 4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -15.931 0.401 3.793 1.00 0.00 H new ATOM 388 N GLY A 27 -15.902 2.334 0.387 1.00 0.00 N ATOM 389 CA GLY A 27 -17.196 2.995 0.053 1.00 0.00 C ATOM 390 C GLY A 27 -18.193 1.944 -0.435 1.00 0.00 C ATOM 391 O GLY A 27 -19.351 1.955 -0.069 1.00 0.00 O ATOM 0 H GLY A 27 -15.112 2.605 -0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.592 3.508 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.042 3.751 -0.717 1.00 0.00 H new ATOM 395 N ARG A 28 -17.753 1.034 -1.260 1.00 0.00 N ATOM 396 CA ARG A 28 -18.675 -0.017 -1.771 1.00 0.00 C ATOM 397 C ARG A 28 -19.123 -0.916 -0.617 1.00 0.00 C ATOM 398 O ARG A 28 -19.733 -0.467 0.327 1.00 0.00 O ATOM 399 CB ARG A 28 -17.956 -0.864 -2.825 1.00 0.00 C ATOM 400 CG ARG A 28 -17.575 0.001 -4.033 1.00 0.00 C ATOM 401 CD ARG A 28 -17.123 -0.902 -5.198 1.00 0.00 C ATOM 402 NE ARG A 28 -16.327 -2.048 -4.661 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.734 -2.896 -5.474 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.845 -2.772 -6.771 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.028 -3.884 -4.984 1.00 0.00 N ATOM 0 H ARG A 28 -16.794 0.974 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.547 0.459 -2.219 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.061 -1.312 -2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.600 -1.683 -3.144 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.426 0.608 -4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.774 0.689 -3.762 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.991 -1.272 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.523 -0.329 -5.905 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.243 -2.174 -3.652 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.397 -2.010 -7.165 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.380 -3.437 -7.389 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.939 -3.995 -3.974 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.568 -4.542 -5.612 1.00 0.00 H new ATOM 419 N ARG A 29 -18.825 -2.184 -0.711 1.00 0.00 N ATOM 420 CA ARG A 29 -19.221 -3.162 0.342 1.00 0.00 C ATOM 421 C ARG A 29 -20.746 -3.262 0.377 1.00 0.00 C ATOM 422 O ARG A 29 -21.354 -3.338 1.426 1.00 0.00 O ATOM 423 CB ARG A 29 -18.675 -2.746 1.720 1.00 0.00 C ATOM 424 CG ARG A 29 -17.191 -2.361 1.606 1.00 0.00 C ATOM 425 CD ARG A 29 -16.375 -3.504 0.964 1.00 0.00 C ATOM 426 NE ARG A 29 -16.541 -3.468 -0.522 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.018 -4.401 -1.283 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.319 -5.380 -0.766 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.192 -4.348 -2.575 1.00 0.00 N ATOM 0 H ARG A 29 -18.312 -2.592 -1.492 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.794 -4.136 0.103 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.248 -1.904 2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.793 -3.566 2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.091 -1.456 1.007 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.792 -2.135 2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.321 -3.403 1.225 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.709 -4.466 1.354 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.068 -2.707 -0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.174 -5.426 0.243 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.920 -6.097 -1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.731 -3.586 -2.986 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.789 -5.069 -3.174 1.00 0.00 H new ATOM 443 N ASN A 30 -21.363 -3.273 -0.783 1.00 0.00 N ATOM 444 CA ASN A 30 -22.858 -3.380 -0.872 1.00 0.00 C ATOM 445 C ASN A 30 -23.216 -4.301 -2.041 1.00 0.00 C ATOM 446 O ASN A 30 -24.336 -4.316 -2.513 1.00 0.00 O ATOM 447 CB ASN A 30 -23.464 -1.992 -1.118 1.00 0.00 C ATOM 448 CG ASN A 30 -23.294 -1.127 0.132 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.164 -0.511 0.336 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.202 -1.011 0.932 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.888 -3.212 -1.684 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.253 -3.783 0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.977 -1.517 -1.970 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.521 -2.085 -1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -25.087 -1.493 0.773 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -24.079 -0.432 1.762 1.00 0.00 H new ATOM 457 N LEU A 31 -22.271 -5.070 -2.512 1.00 0.00 N ATOM 458 CA LEU A 31 -22.551 -5.994 -3.650 1.00 0.00 C ATOM 459 C LEU A 31 -23.402 -7.169 -3.153 1.00 0.00 C ATOM 460 O LEU A 31 -23.462 -8.205 -3.783 1.00 0.00 O ATOM 461 CB LEU A 31 -21.222 -6.516 -4.229 1.00 0.00 C ATOM 462 CG LEU A 31 -20.213 -5.365 -4.380 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.950 -5.895 -5.066 1.00 0.00 C ATOM 464 CD2 LEU A 31 -20.820 -4.226 -5.225 1.00 0.00 C ATOM 0 H LEU A 31 -21.315 -5.098 -2.157 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.094 -5.461 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.811 -7.285 -3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.399 -6.982 -5.198 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.966 -4.974 -3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.229 -5.085 -5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.513 -6.689 -4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.208 -6.288 -6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.094 -3.419 -5.323 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.078 -4.604 -6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.718 -3.849 -4.736 1.00 0.00 H new HETATM 476 N NH2 A 32 -24.069 -7.046 -2.037 1.00 0.00 N TER 479 NH2 A 32