USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 Set 1.1: A 22 MET CE :methyl -167:sc= 0 (180deg=-0.244) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.053 USER MOD Single : A 1 CYS N :NH3+ -120:sc= 0.118 (180deg=0) USER MOD Single : A 3 SER OG : rot -15:sc= 0.125 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.332 4.283 -6.212 1.00 0.00 N ATOM 2 CA CYS A 1 -10.591 3.580 -5.132 1.00 0.00 C ATOM 3 C CYS A 1 -9.205 3.137 -5.621 1.00 0.00 C ATOM 4 O CYS A 1 -8.865 3.330 -6.793 1.00 0.00 O ATOM 5 CB CYS A 1 -11.401 2.373 -4.644 1.00 0.00 C ATOM 6 SG CYS A 1 -10.829 1.696 -3.053 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.558 5.250 -5.905 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.744 4.321 -7.069 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.213 3.771 -6.419 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.449 4.270 -4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.447 2.664 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.356 1.588 -5.399 1.00 0.00 H new ATOM 13 N VAL A 2 -8.413 2.543 -4.716 1.00 0.00 N ATOM 14 CA VAL A 2 -7.065 2.079 -5.041 1.00 0.00 C ATOM 15 C VAL A 2 -6.931 0.593 -4.676 1.00 0.00 C ATOM 16 O VAL A 2 -6.465 0.236 -3.589 1.00 0.00 O ATOM 17 CB VAL A 2 -5.959 2.925 -4.327 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.578 2.646 -4.922 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.261 4.420 -4.405 1.00 0.00 C ATOM 0 H VAL A 2 -8.689 2.374 -3.749 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.915 2.207 -6.113 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.957 2.626 -3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.831 3.248 -4.405 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.337 1.589 -4.804 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.580 2.901 -5.982 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.473 4.977 -3.899 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.310 4.727 -5.450 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.217 4.624 -3.922 1.00 0.00 H new ATOM 29 N SER A 3 -7.377 -0.260 -5.602 1.00 0.00 N ATOM 30 CA SER A 3 -7.327 -1.722 -5.434 1.00 0.00 C ATOM 31 C SER A 3 -5.898 -2.268 -5.556 1.00 0.00 C ATOM 32 O SER A 3 -5.496 -3.138 -4.778 1.00 0.00 O ATOM 33 CB SER A 3 -8.234 -2.401 -6.463 1.00 0.00 C ATOM 34 OG SER A 3 -9.579 -1.982 -6.314 1.00 0.00 O ATOM 0 H SER A 3 -7.783 0.039 -6.489 1.00 0.00 H new ATOM 0 HA SER A 3 -7.681 -1.947 -4.428 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.886 -2.167 -7.469 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.172 -3.483 -6.348 1.00 0.00 H new ATOM 0 HG SER A 3 -9.691 -1.544 -5.445 1.00 0.00 H new ATOM 40 N SER A 4 -5.141 -1.751 -6.536 1.00 0.00 N ATOM 41 CA SER A 4 -3.758 -2.178 -6.765 1.00 0.00 C ATOM 42 C SER A 4 -2.855 -0.984 -7.057 1.00 0.00 C ATOM 43 O SER A 4 -3.202 -0.119 -7.868 1.00 0.00 O ATOM 44 CB SER A 4 -3.687 -3.182 -7.923 1.00 0.00 C ATOM 45 OG SER A 4 -4.319 -2.672 -9.085 1.00 0.00 O ATOM 0 H SER A 4 -5.468 -1.034 -7.183 1.00 0.00 H new ATOM 0 HA SER A 4 -3.406 -2.662 -5.854 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.645 -3.412 -8.144 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.164 -4.116 -7.627 1.00 0.00 H new ATOM 0 HG SER A 4 -4.257 -3.332 -9.807 1.00 0.00 H new ATOM 51 N GLY A 5 -1.698 -0.950 -6.387 1.00 0.00 N ATOM 52 CA GLY A 5 -0.742 0.133 -6.575 1.00 0.00 C ATOM 53 C GLY A 5 -0.157 0.628 -5.267 1.00 0.00 C ATOM 54 O GLY A 5 -0.162 -0.096 -4.266 1.00 0.00 O ATOM 0 H GLY A 5 -1.407 -1.659 -5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.065 -0.208 -7.224 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.233 0.961 -7.086 1.00 0.00 H new ATOM 58 N ILE A 6 0.349 1.866 -5.281 1.00 0.00 N ATOM 59 CA ILE A 6 0.947 2.478 -4.091 1.00 0.00 C ATOM 60 C ILE A 6 -0.046 3.426 -3.422 1.00 0.00 C ATOM 61 O ILE A 6 -0.893 4.028 -4.089 1.00 0.00 O ATOM 62 CB ILE A 6 2.276 3.238 -4.431 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.330 2.292 -5.073 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.865 3.947 -3.195 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.606 0.995 -4.312 1.00 0.00 C ATOM 0 H ILE A 6 0.356 2.465 -6.107 1.00 0.00 H new ATOM 0 HA ILE A 6 1.194 1.673 -3.399 1.00 0.00 H new ATOM 0 HB ILE A 6 2.019 4.004 -5.163 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.998 2.038 -6.080 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.268 2.838 -5.175 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.785 4.461 -3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.146 4.672 -2.814 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.082 3.210 -2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.355 0.412 -4.847 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.975 1.230 -3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.685 0.417 -4.232 1.00 0.00 H new ATOM 77 N VAL A 7 0.080 3.544 -2.099 1.00 0.00 N ATOM 78 CA VAL A 7 -0.787 4.417 -1.305 1.00 0.00 C ATOM 79 C VAL A 7 -0.030 5.038 -0.136 1.00 0.00 C ATOM 80 O VAL A 7 0.824 4.391 0.473 1.00 0.00 O ATOM 81 CB VAL A 7 -2.054 3.682 -0.763 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.070 3.486 -1.874 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.715 2.336 -0.109 1.00 0.00 C ATOM 0 H VAL A 7 0.779 3.042 -1.552 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.117 5.202 -1.985 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.484 4.317 0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.947 2.972 -1.479 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.367 4.457 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.627 2.888 -2.671 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.630 1.866 0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.237 1.686 -0.842 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.037 2.499 0.729 1.00 0.00 H new ATOM 93 N ASP A 8 -0.347 6.300 0.158 1.00 0.00 N ATOM 94 CA ASP A 8 0.267 7.018 1.278 1.00 0.00 C ATOM 95 C ASP A 8 -0.580 6.822 2.544 1.00 0.00 C ATOM 96 O ASP A 8 -0.338 7.450 3.582 1.00 0.00 O ATOM 97 CB ASP A 8 0.402 8.511 0.946 1.00 0.00 C ATOM 98 CG ASP A 8 1.448 8.781 -0.121 1.00 0.00 C ATOM 99 OD1 ASP A 8 1.086 8.791 -1.317 1.00 0.00 O ATOM 100 OD2 ASP A 8 2.626 8.983 0.239 1.00 0.00 O ATOM 0 H ASP A 8 -1.029 6.849 -0.366 1.00 0.00 H new ATOM 0 HA ASP A 8 1.265 6.617 1.455 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.562 8.893 0.609 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.663 9.058 1.852 1.00 0.00 H new ATOM 105 N ALA A 9 -1.567 5.916 2.433 1.00 0.00 N ATOM 106 CA ALA A 9 -2.495 5.600 3.526 1.00 0.00 C ATOM 107 C ALA A 9 -2.927 4.122 3.477 1.00 0.00 C ATOM 108 O ALA A 9 -2.291 3.306 2.801 1.00 0.00 O ATOM 109 CB ALA A 9 -3.710 6.531 3.462 1.00 0.00 C ATOM 0 H ALA A 9 -1.742 5.383 1.581 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.983 5.758 4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.395 6.292 4.275 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.381 7.566 3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.220 6.399 2.508 1.00 0.00 H new ATOM 115 N CYS A 10 -4.013 3.790 4.201 1.00 0.00 N ATOM 116 CA CYS A 10 -4.557 2.427 4.266 1.00 0.00 C ATOM 117 C CYS A 10 -6.070 2.482 4.467 1.00 0.00 C ATOM 118 O CYS A 10 -6.813 1.704 3.863 1.00 0.00 O ATOM 119 CB CYS A 10 -3.905 1.617 5.400 1.00 0.00 C ATOM 120 SG CYS A 10 -4.523 -0.095 5.545 1.00 0.00 S ATOM 0 H CYS A 10 -4.537 4.465 4.758 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.332 1.927 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.827 1.590 5.239 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.074 2.134 6.345 1.00 0.00 H new ATOM 125 N SER A 11 -6.517 3.418 5.327 1.00 0.00 N ATOM 126 CA SER A 11 -7.944 3.615 5.615 1.00 0.00 C ATOM 127 C SER A 11 -8.655 4.278 4.427 1.00 0.00 C ATOM 128 O SER A 11 -9.874 4.152 4.272 1.00 0.00 O ATOM 129 CB SER A 11 -8.120 4.468 6.875 1.00 0.00 C ATOM 130 OG SER A 11 -7.399 5.686 6.777 1.00 0.00 O ATOM 0 H SER A 11 -5.901 4.052 5.836 1.00 0.00 H new ATOM 0 HA SER A 11 -8.394 2.637 5.784 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.178 4.680 7.028 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.778 3.909 7.746 1.00 0.00 H new ATOM 0 HG SER A 11 -7.531 6.211 7.594 1.00 0.00 H new ATOM 136 N GLU A 12 -7.867 4.980 3.601 1.00 0.00 N ATOM 137 CA GLU A 12 -8.374 5.653 2.402 1.00 0.00 C ATOM 138 C GLU A 12 -8.288 4.722 1.190 1.00 0.00 C ATOM 139 O GLU A 12 -9.010 4.907 0.206 1.00 0.00 O ATOM 140 CB GLU A 12 -7.586 6.939 2.130 1.00 0.00 C ATOM 141 CG GLU A 12 -7.901 8.071 3.096 1.00 0.00 C ATOM 142 CD GLU A 12 -7.109 9.329 2.798 1.00 0.00 C ATOM 143 OE1 GLU A 12 -7.601 10.168 2.014 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.999 9.477 3.349 1.00 0.00 O ATOM 0 H GLU A 12 -6.864 5.096 3.746 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.418 5.913 2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.520 6.718 2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.795 7.273 1.114 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.966 8.297 3.050 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.688 7.745 4.114 1.00 0.00 H new ATOM 151 N CYS A 13 -7.394 3.718 1.278 1.00 0.00 N ATOM 152 CA CYS A 13 -7.205 2.728 0.206 1.00 0.00 C ATOM 153 C CYS A 13 -8.317 1.665 0.233 1.00 0.00 C ATOM 154 O CYS A 13 -9.130 1.633 1.163 1.00 0.00 O ATOM 155 CB CYS A 13 -5.828 2.062 0.345 1.00 0.00 C ATOM 156 SG CYS A 13 -5.304 1.146 -1.142 1.00 0.00 S ATOM 0 H CYS A 13 -6.789 3.573 2.087 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.257 3.245 -0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.085 2.827 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.849 1.378 1.194 1.00 0.00 H new ATOM 161 N CYS A 14 -8.342 0.798 -0.794 1.00 0.00 N ATOM 162 CA CYS A 14 -9.350 -0.270 -0.912 1.00 0.00 C ATOM 163 C CYS A 14 -9.144 -1.399 0.111 1.00 0.00 C ATOM 164 O CYS A 14 -10.030 -2.242 0.294 1.00 0.00 O ATOM 165 CB CYS A 14 -9.328 -0.845 -2.329 1.00 0.00 C ATOM 166 SG CYS A 14 -10.715 -0.303 -3.384 1.00 0.00 S ATOM 0 H CYS A 14 -7.669 0.817 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.320 0.179 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.391 -0.562 -2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.338 -1.933 -2.267 1.00 0.00 H new ATOM 171 N GLU A 15 -7.979 -1.404 0.772 1.00 0.00 N ATOM 172 CA GLU A 15 -7.650 -2.415 1.775 1.00 0.00 C ATOM 173 C GLU A 15 -8.003 -1.901 3.190 1.00 0.00 C ATOM 174 O GLU A 15 -7.596 -0.792 3.544 1.00 0.00 O ATOM 175 CB GLU A 15 -6.157 -2.763 1.682 1.00 0.00 C ATOM 176 CG GLU A 15 -5.781 -4.118 2.278 1.00 0.00 C ATOM 177 CD GLU A 15 -6.133 -5.286 1.374 1.00 0.00 C ATOM 178 OE1 GLU A 15 -5.364 -5.558 0.427 1.00 0.00 O ATOM 179 OE2 GLU A 15 -7.175 -5.931 1.616 1.00 0.00 O ATOM 0 H GLU A 15 -7.245 -0.711 0.625 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.235 -3.315 1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.858 -2.747 0.634 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.584 -1.986 2.189 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.710 -4.134 2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.289 -4.241 3.234 1.00 0.00 H new ATOM 186 N PRO A 16 -8.760 -2.686 4.028 1.00 0.00 N ATOM 187 CA PRO A 16 -9.139 -2.256 5.387 1.00 0.00 C ATOM 188 C PRO A 16 -8.001 -2.390 6.415 1.00 0.00 C ATOM 189 O PRO A 16 -7.602 -1.393 7.026 1.00 0.00 O ATOM 190 CB PRO A 16 -10.318 -3.181 5.759 1.00 0.00 C ATOM 191 CG PRO A 16 -10.584 -4.033 4.557 1.00 0.00 C ATOM 192 CD PRO A 16 -9.327 -4.022 3.736 1.00 0.00 C ATOM 0 HA PRO A 16 -9.391 -1.196 5.401 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.071 -3.796 6.624 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.200 -2.598 6.024 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.845 -5.049 4.853 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.425 -3.642 3.984 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.647 -4.823 4.026 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.536 -4.150 2.674 1.00 0.00 H new ATOM 200 N ASP A 17 -7.485 -3.619 6.599 1.00 0.00 N ATOM 201 CA ASP A 17 -6.403 -3.877 7.565 1.00 0.00 C ATOM 202 C ASP A 17 -5.347 -4.847 7.013 1.00 0.00 C ATOM 203 O ASP A 17 -4.328 -5.095 7.668 1.00 0.00 O ATOM 204 CB ASP A 17 -6.982 -4.436 8.873 1.00 0.00 C ATOM 205 CG ASP A 17 -7.770 -3.399 9.653 1.00 0.00 C ATOM 206 OD1 ASP A 17 -8.995 -3.293 9.430 1.00 0.00 O ATOM 207 OD2 ASP A 17 -7.162 -2.695 10.487 1.00 0.00 O ATOM 0 H ASP A 17 -7.799 -4.447 6.093 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.910 -2.924 7.755 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.629 -5.284 8.647 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.169 -4.812 9.494 1.00 0.00 H new ATOM 212 N LYS A 18 -5.586 -5.382 5.808 1.00 0.00 N ATOM 213 CA LYS A 18 -4.660 -6.329 5.169 1.00 0.00 C ATOM 214 C LYS A 18 -3.563 -5.604 4.366 1.00 0.00 C ATOM 215 O LYS A 18 -2.916 -6.200 3.494 1.00 0.00 O ATOM 216 CB LYS A 18 -5.442 -7.290 4.259 1.00 0.00 C ATOM 217 CG LYS A 18 -6.248 -8.337 5.014 1.00 0.00 C ATOM 218 CD LYS A 18 -6.997 -9.255 4.062 1.00 0.00 C ATOM 219 CE LYS A 18 -7.802 -10.301 4.815 1.00 0.00 C ATOM 220 NZ LYS A 18 -8.539 -11.206 3.890 1.00 0.00 N ATOM 0 H LYS A 18 -6.416 -5.174 5.253 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.165 -6.897 5.957 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.117 -6.710 3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.742 -7.795 3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.581 -8.928 5.642 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.957 -7.843 5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.664 -8.664 3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.288 -9.749 3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.134 -10.890 5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.510 -9.805 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.076 -11.905 4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.195 -10.648 3.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.862 -11.698 3.273 1.00 0.00 H new ATOM 234 N CYS A 19 -3.343 -4.320 4.687 1.00 0.00 N ATOM 235 CA CYS A 19 -2.338 -3.500 4.004 1.00 0.00 C ATOM 236 C CYS A 19 -0.973 -3.612 4.679 1.00 0.00 C ATOM 237 O CYS A 19 -0.885 -3.735 5.904 1.00 0.00 O ATOM 238 CB CYS A 19 -2.781 -2.033 3.976 1.00 0.00 C ATOM 239 SG CYS A 19 -2.838 -1.226 5.612 1.00 0.00 S ATOM 0 H CYS A 19 -3.853 -3.827 5.420 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.246 -3.872 2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.101 -1.474 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.770 -1.974 3.522 1.00 0.00 H new ATOM 244 N ILE A 20 0.084 -3.569 3.862 1.00 0.00 N ATOM 245 CA ILE A 20 1.461 -3.641 4.358 1.00 0.00 C ATOM 246 C ILE A 20 2.044 -2.227 4.435 1.00 0.00 C ATOM 247 O ILE A 20 1.636 -1.339 3.679 1.00 0.00 O ATOM 248 CB ILE A 20 2.381 -4.543 3.471 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.644 -5.805 2.988 1.00 0.00 C ATOM 250 CG2 ILE A 20 3.639 -4.957 4.235 1.00 0.00 C ATOM 251 CD1 ILE A 20 0.989 -5.650 1.631 1.00 0.00 C ATOM 0 H ILE A 20 0.011 -3.484 2.848 1.00 0.00 H new ATOM 0 HA ILE A 20 1.427 -4.099 5.347 1.00 0.00 H new ATOM 0 HB ILE A 20 2.663 -3.949 2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.351 -6.634 2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.882 -6.072 3.720 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.262 -5.584 3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.197 -4.067 4.526 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.356 -5.516 5.127 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.490 -6.580 1.359 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.257 -4.844 1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.748 -5.414 0.885 1.00 0.00 H new ATOM 263 N ILE A 21 2.995 -2.033 5.347 1.00 0.00 N ATOM 264 CA ILE A 21 3.626 -0.725 5.541 1.00 0.00 C ATOM 265 C ILE A 21 5.004 -0.688 4.870 1.00 0.00 C ATOM 266 O ILE A 21 6.005 -1.130 5.445 1.00 0.00 O ATOM 267 CB ILE A 21 3.744 -0.351 7.061 1.00 0.00 C ATOM 268 CG1 ILE A 21 2.388 -0.480 7.774 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.286 1.067 7.252 1.00 0.00 C ATOM 270 CD1 ILE A 21 2.156 -1.835 8.411 1.00 0.00 C ATOM 0 H ILE A 21 3.347 -2.764 5.965 1.00 0.00 H new ATOM 0 HA ILE A 21 2.984 0.020 5.071 1.00 0.00 H new ATOM 0 HB ILE A 21 4.447 -1.056 7.504 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.318 0.289 8.543 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.591 -0.286 7.056 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.354 1.290 8.317 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.276 1.142 6.802 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.615 1.780 6.774 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.179 -1.848 8.894 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.192 -2.609 7.644 1.00 0.00 H new ATOM 0 HD13 ILE A 21 2.930 -2.025 9.154 1.00 0.00 H new ATOM 282 N MET A 22 5.027 -0.152 3.633 1.00 0.00 N ATOM 283 CA MET A 22 6.255 0.001 2.812 1.00 0.00 C ATOM 284 C MET A 22 7.005 -1.324 2.626 1.00 0.00 C ATOM 285 O MET A 22 7.545 -1.885 3.586 1.00 0.00 O ATOM 286 CB MET A 22 7.198 1.064 3.418 1.00 0.00 C ATOM 287 CG MET A 22 6.565 2.442 3.586 1.00 0.00 C ATOM 288 SD MET A 22 7.449 3.470 4.776 1.00 0.00 S ATOM 289 CE MET A 22 6.420 4.936 4.795 1.00 0.00 C ATOM 0 H MET A 22 4.187 0.192 3.167 1.00 0.00 H new ATOM 0 HA MET A 22 5.929 0.334 1.827 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.543 0.714 4.391 1.00 0.00 H new ATOM 0 HB3 MET A 22 8.078 1.157 2.782 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.542 2.948 2.621 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.531 2.326 3.909 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.949 5.745 5.298 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.191 5.233 3.772 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.493 4.723 5.327 1.00 0.00 H new ATOM 299 N LEU A 23 7.034 -1.821 1.378 1.00 0.00 N ATOM 300 CA LEU A 23 7.706 -3.089 1.065 1.00 0.00 C ATOM 301 C LEU A 23 8.252 -3.151 -0.383 1.00 0.00 C ATOM 302 O LEU A 23 9.444 -3.419 -0.553 1.00 0.00 O ATOM 303 CB LEU A 23 6.755 -4.282 1.344 1.00 0.00 C ATOM 304 CG LEU A 23 6.987 -5.558 0.507 1.00 0.00 C ATOM 305 CD1 LEU A 23 8.049 -6.443 1.147 1.00 0.00 C ATOM 306 CD2 LEU A 23 5.685 -6.325 0.336 1.00 0.00 C ATOM 0 H LEU A 23 6.602 -1.365 0.575 1.00 0.00 H new ATOM 0 HA LEU A 23 8.574 -3.154 1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.839 -4.546 2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.731 -3.948 1.179 1.00 0.00 H new ATOM 0 HG LEU A 23 7.345 -5.258 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.194 -7.335 0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.988 -5.894 1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.726 -6.734 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.866 -7.222 -0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.299 -6.609 1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.956 -5.695 -0.173 1.00 0.00 H new ATOM 318 N PRO A 24 7.421 -2.908 -1.455 1.00 0.00 N ATOM 319 CA PRO A 24 7.892 -3.022 -2.845 1.00 0.00 C ATOM 320 C PRO A 24 8.770 -1.851 -3.293 1.00 0.00 C ATOM 321 O PRO A 24 8.833 -0.819 -2.618 1.00 0.00 O ATOM 322 CB PRO A 24 6.598 -3.061 -3.679 1.00 0.00 C ATOM 323 CG PRO A 24 5.470 -3.078 -2.702 1.00 0.00 C ATOM 324 CD PRO A 24 6.005 -2.488 -1.432 1.00 0.00 C ATOM 0 HA PRO A 24 8.524 -3.902 -2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.532 -2.193 -4.334 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.573 -3.944 -4.317 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.625 -2.499 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.113 -4.095 -2.538 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.904 -1.403 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.483 -2.871 -0.555 1.00 0.00 H new ATOM 332 N THR A 25 9.448 -2.030 -4.447 1.00 0.00 N ATOM 333 CA THR A 25 10.345 -1.009 -5.041 1.00 0.00 C ATOM 334 C THR A 25 11.538 -0.691 -4.113 1.00 0.00 C ATOM 335 O THR A 25 11.542 -1.087 -2.943 1.00 0.00 O ATOM 336 CB THR A 25 9.576 0.302 -5.394 1.00 0.00 C ATOM 337 OG1 THR A 25 8.219 -0.001 -5.746 1.00 0.00 O ATOM 338 CG2 THR A 25 10.233 1.044 -6.556 1.00 0.00 C ATOM 0 H THR A 25 9.390 -2.888 -4.996 1.00 0.00 H new ATOM 0 HA THR A 25 10.733 -1.436 -5.966 1.00 0.00 H new ATOM 0 HB THR A 25 9.602 0.942 -4.512 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.745 0.828 -5.964 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.670 1.952 -6.773 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.256 1.307 -6.288 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.243 0.403 -7.438 1.00 0.00 H new ATOM 346 N TRP A 26 12.547 0.024 -4.646 1.00 0.00 N ATOM 347 CA TRP A 26 13.747 0.401 -3.867 1.00 0.00 C ATOM 348 C TRP A 26 13.394 1.296 -2.652 1.00 0.00 C ATOM 349 O TRP A 26 13.842 0.991 -1.542 1.00 0.00 O ATOM 350 CB TRP A 26 14.831 1.071 -4.749 1.00 0.00 C ATOM 351 CG TRP A 26 14.357 1.541 -6.103 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.905 0.760 -7.128 1.00 0.00 C ATOM 353 CD2 TRP A 26 14.308 2.892 -6.579 1.00 0.00 C ATOM 354 NE1 TRP A 26 13.544 1.540 -8.192 1.00 0.00 N ATOM 355 CE2 TRP A 26 13.792 2.853 -7.888 1.00 0.00 C ATOM 356 CE3 TRP A 26 14.639 4.132 -6.023 1.00 0.00 C ATOM 357 CZ2 TRP A 26 13.601 4.004 -8.648 1.00 0.00 C ATOM 358 CZ3 TRP A 26 14.452 5.274 -6.779 1.00 0.00 C ATOM 359 CH2 TRP A 26 13.937 5.203 -8.079 1.00 0.00 C ATOM 0 H TRP A 26 12.557 0.353 -5.611 1.00 0.00 H new ATOM 0 HA TRP A 26 14.165 -0.529 -3.483 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.240 1.925 -4.208 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.648 0.364 -4.893 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.842 -0.318 -7.102 1.00 0.00 H new ATOM 0 HE1 TRP A 26 13.153 1.199 -9.070 1.00 0.00 H new ATOM 0 HE3 TRP A 26 15.034 4.196 -5.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 13.202 3.953 -9.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 14.707 6.236 -6.360 1.00 0.00 H new ATOM 0 HH2 TRP A 26 13.802 6.113 -8.645 1.00 0.00 H new ATOM 370 N PRO A 27 12.595 2.407 -2.813 1.00 0.00 N ATOM 371 CA PRO A 27 12.204 3.265 -1.678 1.00 0.00 C ATOM 372 C PRO A 27 11.026 2.657 -0.883 1.00 0.00 C ATOM 373 O PRO A 27 10.385 1.724 -1.377 1.00 0.00 O ATOM 374 CB PRO A 27 11.775 4.588 -2.344 1.00 0.00 C ATOM 375 CG PRO A 27 12.042 4.428 -3.808 1.00 0.00 C ATOM 376 CD PRO A 27 12.043 2.952 -4.071 1.00 0.00 C ATOM 0 HA PRO A 27 13.015 3.387 -0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.720 4.791 -2.161 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.336 5.428 -1.936 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.277 4.929 -4.401 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.999 4.873 -4.081 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.041 2.574 -4.272 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.660 2.693 -4.931 1.00 0.00 H new ATOM 384 N PRO A 28 10.707 3.161 0.353 1.00 0.00 N ATOM 385 CA PRO A 28 9.596 2.622 1.162 1.00 0.00 C ATOM 386 C PRO A 28 8.221 3.104 0.670 1.00 0.00 C ATOM 387 O PRO A 28 7.934 4.308 0.682 1.00 0.00 O ATOM 388 CB PRO A 28 9.885 3.150 2.583 1.00 0.00 C ATOM 389 CG PRO A 28 11.193 3.875 2.509 1.00 0.00 C ATOM 390 CD PRO A 28 11.382 4.262 1.072 1.00 0.00 C ATOM 0 HA PRO A 28 9.547 1.535 1.106 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.090 3.817 2.918 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.936 2.330 3.299 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.186 4.756 3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.010 3.239 2.851 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.931 5.229 0.849 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.437 4.334 0.806 1.00 0.00 H new ATOM 398 N ARG A 29 7.380 2.152 0.223 1.00 0.00 N ATOM 399 CA ARG A 29 6.033 2.465 -0.291 1.00 0.00 C ATOM 400 C ARG A 29 5.024 1.362 0.055 1.00 0.00 C ATOM 401 O ARG A 29 5.337 0.172 -0.030 1.00 0.00 O ATOM 402 CB ARG A 29 6.075 2.668 -1.815 1.00 0.00 C ATOM 403 CG ARG A 29 6.745 3.966 -2.246 1.00 0.00 C ATOM 404 CD ARG A 29 6.978 4.006 -3.748 1.00 0.00 C ATOM 405 NE ARG A 29 7.694 5.218 -4.160 1.00 0.00 N ATOM 406 CZ ARG A 29 8.021 5.519 -5.425 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.705 4.705 -6.431 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.669 6.647 -5.683 1.00 0.00 N ATOM 0 H ARG A 29 7.610 1.158 0.208 1.00 0.00 H new ATOM 0 HA ARG A 29 5.707 3.387 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.603 1.830 -2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.056 2.650 -2.202 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.124 4.812 -1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.697 4.074 -1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.548 3.128 -4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.020 3.957 -4.265 1.00 0.00 H new ATOM 0 HE ARG A 29 7.963 5.880 -3.432 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.206 3.835 -6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.962 4.952 -7.387 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.915 7.279 -4.921 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.921 6.882 -6.643 1.00 0.00 H new ATOM 422 N TYR A 30 3.802 1.785 0.433 1.00 0.00 N ATOM 423 CA TYR A 30 2.698 0.873 0.807 1.00 0.00 C ATOM 424 C TYR A 30 2.120 0.142 -0.418 1.00 0.00 C ATOM 425 O TYR A 30 2.404 0.515 -1.559 1.00 0.00 O ATOM 426 CB TYR A 30 1.563 1.665 1.476 1.00 0.00 C ATOM 427 CG TYR A 30 1.914 2.301 2.803 1.00 0.00 C ATOM 428 CD1 TYR A 30 2.620 3.498 2.861 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.514 1.718 3.997 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.920 4.090 4.071 1.00 0.00 C ATOM 431 CE2 TYR A 30 1.812 2.303 5.211 1.00 0.00 C ATOM 432 CZ TYR A 30 2.514 3.489 5.244 1.00 0.00 C ATOM 433 OH TYR A 30 2.810 4.076 6.452 1.00 0.00 O ATOM 0 H TYR A 30 3.550 2.772 0.488 1.00 0.00 H new ATOM 0 HA TYR A 30 3.111 0.136 1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.236 2.448 0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.715 0.997 1.625 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.939 3.972 1.944 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.960 0.791 3.976 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.470 5.019 4.099 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.497 1.834 6.131 1.00 0.00 H new ATOM 0 HH TYR A 30 2.261 3.671 7.156 1.00 0.00 H new ATOM 443 N VAL A 31 1.306 -0.896 -0.161 1.00 0.00 N ATOM 444 CA VAL A 31 0.664 -1.676 -1.225 1.00 0.00 C ATOM 445 C VAL A 31 -0.726 -2.140 -0.803 1.00 0.00 C ATOM 446 O VAL A 31 -0.966 -2.416 0.376 1.00 0.00 O ATOM 447 CB VAL A 31 1.480 -2.927 -1.649 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.959 -2.785 -3.086 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.656 -3.200 -0.716 1.00 0.00 C ATOM 0 H VAL A 31 1.078 -1.213 0.781 1.00 0.00 H new ATOM 0 HA VAL A 31 0.604 -0.999 -2.078 1.00 0.00 H new ATOM 0 HB VAL A 31 0.812 -3.786 -1.578 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.529 -3.670 -3.368 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.099 -2.681 -3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.592 -1.902 -3.173 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.193 -4.085 -1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.330 -2.343 -0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.287 -3.367 0.296 1.00 0.00 H new ATOM 459 N CYS A 32 -1.634 -2.220 -1.781 1.00 0.00 N ATOM 460 CA CYS A 32 -3.010 -2.661 -1.547 1.00 0.00 C ATOM 461 C CYS A 32 -3.353 -3.833 -2.462 1.00 0.00 C ATOM 462 O CYS A 32 -2.993 -3.826 -3.643 1.00 0.00 O ATOM 463 CB CYS A 32 -3.991 -1.509 -1.778 1.00 0.00 C ATOM 464 SG CYS A 32 -4.014 -0.261 -0.449 1.00 0.00 S ATOM 0 H CYS A 32 -1.436 -1.982 -2.753 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.095 -2.987 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.740 -1.017 -2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.994 -1.920 -1.892 1.00 0.00 H new ATOM 469 N SER A 33 -4.051 -4.831 -1.911 1.00 0.00 N ATOM 470 CA SER A 33 -4.440 -6.024 -2.672 1.00 0.00 C ATOM 471 C SER A 33 -5.948 -6.281 -2.613 1.00 0.00 C ATOM 472 O SER A 33 -6.422 -7.370 -2.959 1.00 0.00 O ATOM 473 CB SER A 33 -3.676 -7.238 -2.149 1.00 0.00 C ATOM 474 OG SER A 33 -2.289 -7.126 -2.415 1.00 0.00 O ATOM 0 H SER A 33 -4.359 -4.837 -0.939 1.00 0.00 H new ATOM 0 HA SER A 33 -4.185 -5.850 -3.717 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.836 -7.336 -1.075 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.066 -8.144 -2.614 1.00 0.00 H new ATOM 0 HG SER A 33 -1.824 -7.916 -2.068 1.00 0.00 H new ATOM 480 N VAL A 34 -6.685 -5.247 -2.194 1.00 0.00 N ATOM 481 CA VAL A 34 -8.166 -5.253 -2.053 1.00 0.00 C ATOM 482 C VAL A 34 -8.704 -6.518 -1.332 1.00 0.00 C ATOM 483 O VAL A 34 -9.076 -6.401 -0.145 1.00 0.00 O ATOM 484 CB VAL A 34 -8.896 -4.984 -3.428 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.696 -6.097 -4.460 1.00 0.00 C ATOM 486 CG2 VAL A 34 -10.387 -4.713 -3.223 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.746 -7.600 -1.955 1.00 0.00 O ATOM 0 H VAL A 34 -6.268 -4.353 -1.934 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.410 -4.416 -1.399 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.422 -4.092 -3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.226 -5.842 -5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.633 -6.208 -4.674 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.086 -7.035 -4.064 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.860 -4.532 -4.188 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.852 -5.577 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.513 -3.837 -2.587 1.00 0.00 H new