USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 200 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ 167:sc= -0.144 (180deg=-0.467) USER MOD Single : A 3 HIS : no HD1:sc= -0.388 X(o=-0.39,f=-0.72) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 80:sc= -0.166 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0479 USER MOD Single : A 19 SER OG : rot 66:sc= -0.0256 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.843 4.795 0.624 1.00 0.00 N ATOM 2 CA VAL A 1 9.479 4.321 0.976 1.00 0.00 C ATOM 3 C VAL A 1 8.610 4.179 -0.268 1.00 0.00 C ATOM 4 O VAL A 1 9.059 4.444 -1.383 1.00 0.00 O ATOM 5 CB VAL A 1 8.788 5.280 1.964 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.242 5.001 3.388 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.059 6.728 1.585 1.00 0.00 C ATOM 0 H1 VAL A 1 11.341 5.093 1.487 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.372 4.024 0.168 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.773 5.601 -0.030 1.00 0.00 H new ATOM 0 HA VAL A 1 9.595 3.346 1.449 1.00 0.00 H new ATOM 0 HB VAL A 1 7.713 5.110 1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.743 5.689 4.070 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.988 3.975 3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.321 5.139 3.459 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.562 7.389 2.295 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.133 6.915 1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.677 6.919 0.582 1.00 0.00 H new ATOM 19 N ILE A 2 7.365 3.755 -0.070 1.00 0.00 N ATOM 20 CA ILE A 2 6.435 3.571 -1.176 1.00 0.00 C ATOM 21 C ILE A 2 5.340 4.632 -1.168 1.00 0.00 C ATOM 22 O ILE A 2 4.593 4.762 -0.198 1.00 0.00 O ATOM 23 CB ILE A 2 5.776 2.179 -1.129 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.789 1.115 -0.690 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.177 1.831 -2.483 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.971 0.967 -1.626 1.00 0.00 C ATOM 0 H ILE A 2 6.978 3.533 0.847 1.00 0.00 H new ATOM 0 HA ILE A 2 7.019 3.665 -2.091 1.00 0.00 H new ATOM 0 HB ILE A 2 4.971 2.201 -0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.156 1.366 0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.280 0.155 -0.609 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.715 0.845 -2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.423 2.572 -2.749 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.963 1.826 -3.238 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.641 0.196 -1.246 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.617 0.684 -2.617 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.506 1.914 -1.689 1.00 0.00 H new ATOM 38 N HIS A 3 5.243 5.381 -2.262 1.00 0.00 N ATOM 39 CA HIS A 3 4.233 6.425 -2.392 1.00 0.00 C ATOM 40 C HIS A 3 3.347 6.155 -3.603 1.00 0.00 C ATOM 41 O HIS A 3 3.832 6.082 -4.733 1.00 0.00 O ATOM 42 CB HIS A 3 4.895 7.798 -2.520 1.00 0.00 C ATOM 43 CG HIS A 3 5.401 8.345 -1.221 1.00 0.00 C ATOM 44 ND1 HIS A 3 5.209 9.654 -0.830 1.00 0.00 N ATOM 45 CD2 HIS A 3 6.097 7.754 -0.219 1.00 0.00 C ATOM 46 CE1 HIS A 3 5.766 9.845 0.353 1.00 0.00 C ATOM 47 NE2 HIS A 3 6.310 8.708 0.745 1.00 0.00 N ATOM 0 H HIS A 3 5.854 5.284 -3.073 1.00 0.00 H new ATOM 0 HA HIS A 3 3.614 6.420 -1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.725 7.727 -3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.177 8.500 -2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.423 6.725 -0.185 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.775 10.773 0.905 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.808 8.562 1.623 1.00 0.00 H new ATOM 56 N CYS A 4 2.049 5.994 -3.363 1.00 0.00 N ATOM 57 CA CYS A 4 1.105 5.716 -4.439 1.00 0.00 C ATOM 58 C CYS A 4 0.027 6.793 -4.535 1.00 0.00 C ATOM 59 O CYS A 4 -0.645 6.916 -5.560 1.00 0.00 O ATOM 60 CB CYS A 4 0.456 4.347 -4.227 1.00 0.00 C ATOM 61 SG CYS A 4 1.245 2.998 -5.165 1.00 0.00 S ATOM 0 H CYS A 4 1.628 6.051 -2.436 1.00 0.00 H new ATOM 0 HA CYS A 4 1.661 5.715 -5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.486 4.103 -3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.595 4.407 -4.511 1.00 0.00 H new ATOM 66 N ASP A 5 -0.138 7.570 -3.469 1.00 0.00 N ATOM 67 CA ASP A 5 -1.142 8.630 -3.449 1.00 0.00 C ATOM 68 C ASP A 5 -0.672 9.821 -2.620 1.00 0.00 C ATOM 69 O ASP A 5 -1.439 10.751 -2.366 1.00 0.00 O ATOM 70 CB ASP A 5 -2.466 8.099 -2.895 1.00 0.00 C ATOM 71 CG ASP A 5 -2.268 6.972 -1.901 1.00 0.00 C ATOM 72 OD1 ASP A 5 -1.425 7.123 -0.992 1.00 0.00 O ATOM 73 OD2 ASP A 5 -2.956 5.938 -2.031 1.00 0.00 O ATOM 0 H ASP A 5 0.407 7.487 -2.611 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.292 8.966 -4.475 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.007 8.913 -2.413 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.086 7.747 -3.719 1.00 0.00 H new ATOM 78 N ALA A 6 0.590 9.786 -2.200 1.00 0.00 N ATOM 79 CA ALA A 6 1.166 10.862 -1.399 1.00 0.00 C ATOM 80 C ALA A 6 0.346 11.110 -0.136 1.00 0.00 C ATOM 81 O ALA A 6 0.413 12.186 0.459 1.00 0.00 O ATOM 82 CB ALA A 6 1.271 12.137 -2.224 1.00 0.00 C ATOM 0 H ALA A 6 1.235 9.022 -2.402 1.00 0.00 H new ATOM 0 HA ALA A 6 2.167 10.557 -1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.702 12.931 -1.614 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.908 11.958 -3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.278 12.436 -2.560 1.00 0.00 H new ATOM 88 N ALA A 7 -0.427 10.106 0.268 1.00 0.00 N ATOM 89 CA ALA A 7 -1.260 10.211 1.460 1.00 0.00 C ATOM 90 C ALA A 7 -0.948 9.089 2.444 1.00 0.00 C ATOM 91 O ALA A 7 -0.692 9.336 3.623 1.00 0.00 O ATOM 92 CB ALA A 7 -2.733 10.188 1.080 1.00 0.00 C ATOM 0 H ALA A 7 -0.493 9.210 -0.214 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.038 11.161 1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.342 10.267 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.951 11.027 0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.962 9.253 0.568 1.00 0.00 H new ATOM 98 N THR A 8 -0.969 7.855 1.950 1.00 0.00 N ATOM 99 CA THR A 8 -0.685 6.692 2.782 1.00 0.00 C ATOM 100 C THR A 8 0.701 6.132 2.482 1.00 0.00 C ATOM 101 O THR A 8 0.867 5.306 1.584 1.00 0.00 O ATOM 102 CB THR A 8 -1.734 5.582 2.576 1.00 0.00 C ATOM 103 OG1 THR A 8 -3.035 6.158 2.410 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.747 4.624 3.757 1.00 0.00 C ATOM 0 H THR A 8 -1.180 7.635 0.977 1.00 0.00 H new ATOM 0 HA THR A 8 -0.724 7.026 3.819 1.00 0.00 H new ATOM 0 HB THR A 8 -1.467 5.025 1.678 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.694 5.445 2.278 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.495 3.849 3.589 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.765 4.163 3.863 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.990 5.172 4.667 1.00 0.00 H new ATOM 112 N ILE A 9 1.694 6.592 3.236 1.00 0.00 N ATOM 113 CA ILE A 9 3.068 6.142 3.050 1.00 0.00 C ATOM 114 C ILE A 9 3.227 4.678 3.443 1.00 0.00 C ATOM 115 O ILE A 9 2.698 4.236 4.464 1.00 0.00 O ATOM 116 CB ILE A 9 4.056 6.994 3.871 1.00 0.00 C ATOM 117 CG1 ILE A 9 3.782 8.483 3.651 1.00 0.00 C ATOM 118 CG2 ILE A 9 5.491 6.652 3.496 1.00 0.00 C ATOM 119 CD1 ILE A 9 4.432 9.377 4.685 1.00 0.00 C ATOM 0 H ILE A 9 1.572 7.277 3.982 1.00 0.00 H new ATOM 0 HA ILE A 9 3.296 6.256 1.990 1.00 0.00 H new ATOM 0 HB ILE A 9 3.915 6.770 4.928 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.139 8.767 2.661 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.705 8.651 3.662 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.176 7.262 4.085 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.679 5.598 3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.647 6.851 2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.195 10.418 4.466 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.057 9.120 5.676 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.513 9.238 4.659 1.00 0.00 H new ATOM 131 N CYS A 10 3.960 3.931 2.624 1.00 0.00 N ATOM 132 CA CYS A 10 4.195 2.514 2.877 1.00 0.00 C ATOM 133 C CYS A 10 5.683 2.242 3.097 1.00 0.00 C ATOM 134 O CYS A 10 6.529 3.039 2.693 1.00 0.00 O ATOM 135 CB CYS A 10 3.677 1.680 1.703 1.00 0.00 C ATOM 136 SG CYS A 10 1.895 1.311 1.785 1.00 0.00 S ATOM 0 H CYS A 10 4.403 4.285 1.776 1.00 0.00 H new ATOM 0 HA CYS A 10 3.657 2.232 3.782 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.885 2.211 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.230 0.742 1.665 1.00 0.00 H new ATOM 141 N PRO A 11 6.028 1.110 3.743 1.00 0.00 N ATOM 142 CA PRO A 11 7.423 0.752 4.005 1.00 0.00 C ATOM 143 C PRO A 11 8.102 0.163 2.774 1.00 0.00 C ATOM 144 O PRO A 11 7.469 -0.530 1.978 1.00 0.00 O ATOM 145 CB PRO A 11 7.306 -0.295 5.110 1.00 0.00 C ATOM 146 CG PRO A 11 5.996 -0.959 4.861 1.00 0.00 C ATOM 147 CD PRO A 11 5.093 0.092 4.266 1.00 0.00 C ATOM 0 HA PRO A 11 8.031 1.614 4.279 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.127 -1.010 5.067 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.336 0.166 6.097 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.111 -1.803 4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.577 -1.352 5.788 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.468 -0.320 3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.422 0.513 5.015 1.00 0.00 H new ATOM 155 N ASP A 12 9.393 0.443 2.619 1.00 0.00 N ATOM 156 CA ASP A 12 10.148 -0.061 1.478 1.00 0.00 C ATOM 157 C ASP A 12 10.172 -1.586 1.474 1.00 0.00 C ATOM 158 O ASP A 12 10.820 -2.210 2.315 1.00 0.00 O ATOM 159 CB ASP A 12 11.575 0.490 1.494 1.00 0.00 C ATOM 160 CG ASP A 12 12.535 -0.348 0.671 1.00 0.00 C ATOM 161 OD1 ASP A 12 12.281 -0.525 -0.539 1.00 0.00 O ATOM 162 OD2 ASP A 12 13.540 -0.827 1.236 1.00 0.00 O ATOM 0 H ASP A 12 9.936 1.014 3.267 1.00 0.00 H new ATOM 0 HA ASP A 12 9.652 0.277 0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.570 1.511 1.112 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.931 0.537 2.523 1.00 0.00 H new ATOM 167 N GLY A 13 9.459 -2.176 0.520 1.00 0.00 N ATOM 168 CA GLY A 13 9.408 -3.624 0.418 1.00 0.00 C ATOM 169 C GLY A 13 7.990 -4.152 0.308 1.00 0.00 C ATOM 170 O GLY A 13 7.753 -5.348 0.480 1.00 0.00 O ATOM 0 H GLY A 13 8.915 -1.678 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.979 -3.943 -0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.888 -4.063 1.292 1.00 0.00 H new ATOM 174 N THR A 14 7.046 -3.261 0.018 1.00 0.00 N ATOM 175 CA THR A 14 5.645 -3.647 -0.117 1.00 0.00 C ATOM 176 C THR A 14 4.987 -2.929 -1.290 1.00 0.00 C ATOM 177 O THR A 14 5.412 -1.842 -1.681 1.00 0.00 O ATOM 178 CB THR A 14 4.850 -3.341 1.167 1.00 0.00 C ATOM 179 OG1 THR A 14 5.349 -2.148 1.782 1.00 0.00 O ATOM 180 CG2 THR A 14 4.941 -4.499 2.148 1.00 0.00 C ATOM 0 H THR A 14 7.226 -2.268 -0.128 1.00 0.00 H new ATOM 0 HA THR A 14 5.631 -4.722 -0.297 1.00 0.00 H new ATOM 0 HB THR A 14 3.805 -3.197 0.894 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.983 -1.365 1.321 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.372 -4.260 3.047 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.532 -5.399 1.688 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.984 -4.670 2.414 1.00 0.00 H new ATOM 188 N THR A 15 3.946 -3.542 -1.847 1.00 0.00 N ATOM 189 CA THR A 15 3.229 -2.958 -2.975 1.00 0.00 C ATOM 190 C THR A 15 1.894 -2.367 -2.533 1.00 0.00 C ATOM 191 O THR A 15 1.307 -2.806 -1.543 1.00 0.00 O ATOM 192 CB THR A 15 2.978 -3.996 -4.086 1.00 0.00 C ATOM 193 OG1 THR A 15 2.158 -3.426 -5.113 1.00 0.00 O ATOM 194 CG2 THR A 15 2.303 -5.240 -3.527 1.00 0.00 C ATOM 0 H THR A 15 3.581 -4.442 -1.535 1.00 0.00 H new ATOM 0 HA THR A 15 3.861 -2.163 -3.371 1.00 0.00 H new ATOM 0 HB THR A 15 3.942 -4.283 -4.506 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.005 -4.091 -5.816 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.137 -5.957 -4.331 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.941 -5.690 -2.766 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.346 -4.966 -3.082 1.00 0.00 H new ATOM 202 N CYS A 16 1.423 -1.368 -3.273 1.00 0.00 N ATOM 203 CA CYS A 16 0.158 -0.711 -2.960 1.00 0.00 C ATOM 204 C CYS A 16 -1.026 -1.604 -3.316 1.00 0.00 C ATOM 205 O CYS A 16 -1.268 -1.891 -4.488 1.00 0.00 O ATOM 206 CB CYS A 16 0.051 0.617 -3.712 1.00 0.00 C ATOM 207 SG CYS A 16 1.601 1.573 -3.761 1.00 0.00 S ATOM 0 H CYS A 16 1.899 -0.995 -4.095 1.00 0.00 H new ATOM 0 HA CYS A 16 0.135 -0.520 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.273 0.418 -4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.723 1.225 -3.245 1.00 0.00 H new ATOM 212 N SER A 17 -1.764 -2.035 -2.297 1.00 0.00 N ATOM 213 CA SER A 17 -2.926 -2.891 -2.505 1.00 0.00 C ATOM 214 C SER A 17 -4.185 -2.229 -1.956 1.00 0.00 C ATOM 215 O SER A 17 -4.205 -1.767 -0.816 1.00 0.00 O ATOM 216 CB SER A 17 -2.713 -4.249 -1.835 1.00 0.00 C ATOM 217 OG SER A 17 -3.326 -5.288 -2.579 1.00 0.00 O ATOM 0 H SER A 17 -1.578 -1.806 -1.321 1.00 0.00 H new ATOM 0 HA SER A 17 -3.052 -3.043 -3.577 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.645 -4.447 -1.740 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.125 -4.229 -0.826 1.00 0.00 H new ATOM 0 HG SER A 17 -3.173 -6.146 -2.130 1.00 0.00 H new ATOM 223 N LEU A 18 -5.232 -2.183 -2.773 1.00 0.00 N ATOM 224 CA LEU A 18 -6.491 -1.571 -2.364 1.00 0.00 C ATOM 225 C LEU A 18 -7.456 -2.614 -1.808 1.00 0.00 C ATOM 226 O LEU A 18 -7.557 -3.724 -2.331 1.00 0.00 O ATOM 227 CB LEU A 18 -7.137 -0.839 -3.543 1.00 0.00 C ATOM 228 CG LEU A 18 -6.929 0.678 -3.562 1.00 0.00 C ATOM 229 CD1 LEU A 18 -7.563 1.286 -4.804 1.00 0.00 C ATOM 230 CD2 LEU A 18 -7.503 1.315 -2.304 1.00 0.00 C ATOM 0 H LEU A 18 -5.234 -2.561 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.271 -0.852 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.741 -1.255 -4.469 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.208 -1.043 -3.534 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.858 0.877 -3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.406 2.365 -4.802 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.106 0.855 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.632 1.075 -4.807 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.345 2.393 -2.337 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.571 1.107 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.004 0.902 -1.427 1.00 0.00 H new ATOM 242 N SER A 19 -8.163 -2.243 -0.745 1.00 0.00 N ATOM 243 CA SER A 19 -9.127 -3.135 -0.110 1.00 0.00 C ATOM 244 C SER A 19 -10.494 -3.020 -0.790 1.00 0.00 C ATOM 245 O SER A 19 -10.755 -2.050 -1.500 1.00 0.00 O ATOM 246 CB SER A 19 -9.245 -2.800 1.380 1.00 0.00 C ATOM 247 OG SER A 19 -9.156 -3.969 2.176 1.00 0.00 O ATOM 0 H SER A 19 -8.086 -1.327 -0.304 1.00 0.00 H new ATOM 0 HA SER A 19 -8.777 -4.162 -0.216 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.456 -2.103 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.195 -2.299 1.569 1.00 0.00 H new ATOM 0 HG SER A 19 -8.257 -4.350 2.098 1.00 0.00 H new ATOM 253 N PRO A 20 -11.387 -4.012 -0.590 1.00 0.00 N ATOM 254 CA PRO A 20 -12.726 -4.004 -1.200 1.00 0.00 C ATOM 255 C PRO A 20 -13.551 -2.785 -0.795 1.00 0.00 C ATOM 256 O PRO A 20 -14.638 -2.558 -1.328 1.00 0.00 O ATOM 257 CB PRO A 20 -13.379 -5.285 -0.665 1.00 0.00 C ATOM 258 CG PRO A 20 -12.243 -6.152 -0.245 1.00 0.00 C ATOM 259 CD PRO A 20 -11.170 -5.218 0.232 1.00 0.00 C ATOM 0 HA PRO A 20 -12.667 -3.960 -2.287 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -14.042 -5.070 0.173 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.983 -5.770 -1.432 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.546 -6.837 0.547 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.889 -6.762 -1.076 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -11.266 -5.003 1.296 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.175 -5.636 0.080 1.00 0.00 H new ATOM 267 N TYR A 21 -13.036 -2.008 0.154 1.00 0.00 N ATOM 268 CA TYR A 21 -13.733 -0.818 0.632 1.00 0.00 C ATOM 269 C TYR A 21 -12.917 0.443 0.360 1.00 0.00 C ATOM 270 O TYR A 21 -13.088 1.462 1.030 1.00 0.00 O ATOM 271 CB TYR A 21 -14.024 -0.939 2.132 1.00 0.00 C ATOM 272 CG TYR A 21 -13.864 -2.345 2.671 1.00 0.00 C ATOM 273 CD1 TYR A 21 -14.766 -3.346 2.332 1.00 0.00 C ATOM 274 CD2 TYR A 21 -12.810 -2.670 3.515 1.00 0.00 C ATOM 275 CE1 TYR A 21 -14.621 -4.631 2.819 1.00 0.00 C ATOM 276 CE2 TYR A 21 -12.658 -3.953 4.006 1.00 0.00 C ATOM 277 CZ TYR A 21 -13.566 -4.929 3.655 1.00 0.00 C ATOM 278 OH TYR A 21 -13.419 -6.208 4.142 1.00 0.00 O ATOM 0 H TYR A 21 -12.139 -2.181 0.607 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.675 -0.740 0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.357 -0.272 2.678 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -15.042 -0.599 2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.594 -3.116 1.677 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.097 -1.907 3.792 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.331 -5.398 2.546 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.832 -4.190 4.661 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.625 -6.251 4.715 1.00 0.00 H new ATOM 288 N GLY A 22 -12.033 0.365 -0.630 1.00 0.00 N ATOM 289 CA GLY A 22 -11.204 1.505 -0.979 1.00 0.00 C ATOM 290 C GLY A 22 -10.239 1.885 0.125 1.00 0.00 C ATOM 291 O GLY A 22 -10.109 3.061 0.467 1.00 0.00 O ATOM 0 H GLY A 22 -11.876 -0.468 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.642 1.277 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.843 2.358 -1.207 1.00 0.00 H new ATOM 295 N VAL A 23 -9.556 0.889 0.680 1.00 0.00 N ATOM 296 CA VAL A 23 -8.593 1.124 1.748 1.00 0.00 C ATOM 297 C VAL A 23 -7.178 0.801 1.280 1.00 0.00 C ATOM 298 O VAL A 23 -6.876 -0.338 0.926 1.00 0.00 O ATOM 299 CB VAL A 23 -8.921 0.286 2.999 1.00 0.00 C ATOM 300 CG1 VAL A 23 -7.923 0.566 4.113 1.00 0.00 C ATOM 301 CG2 VAL A 23 -10.342 0.564 3.466 1.00 0.00 C ATOM 0 H VAL A 23 -9.652 -0.089 0.407 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.655 2.180 2.011 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.845 -0.769 2.736 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.174 -0.036 4.986 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.919 0.313 3.774 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.961 1.623 4.378 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.558 -0.035 4.350 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.444 1.621 3.710 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.043 0.306 2.672 1.00 0.00 H new ATOM 311 N TRP A 24 -6.321 1.816 1.274 1.00 0.00 N ATOM 312 CA TRP A 24 -4.939 1.649 0.840 1.00 0.00 C ATOM 313 C TRP A 24 -4.093 0.988 1.923 1.00 0.00 C ATOM 314 O TRP A 24 -3.903 1.546 3.004 1.00 0.00 O ATOM 315 CB TRP A 24 -4.335 3.004 0.471 1.00 0.00 C ATOM 316 CG TRP A 24 -4.806 3.525 -0.852 1.00 0.00 C ATOM 317 CD1 TRP A 24 -5.703 4.531 -1.063 1.00 0.00 C ATOM 318 CD2 TRP A 24 -4.405 3.065 -2.146 1.00 0.00 C ATOM 319 NE1 TRP A 24 -5.884 4.726 -2.411 1.00 0.00 N ATOM 320 CE2 TRP A 24 -5.098 3.838 -3.097 1.00 0.00 C ATOM 321 CE3 TRP A 24 -3.526 2.074 -2.594 1.00 0.00 C ATOM 322 CZ2 TRP A 24 -4.939 3.651 -4.467 1.00 0.00 C ATOM 323 CZ3 TRP A 24 -3.370 1.890 -3.955 1.00 0.00 C ATOM 324 CH2 TRP A 24 -4.072 2.675 -4.877 1.00 0.00 C ATOM 0 H TRP A 24 -6.559 2.764 1.565 1.00 0.00 H new ATOM 0 HA TRP A 24 -4.941 1.000 -0.036 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -4.583 3.728 1.247 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -3.249 2.916 0.453 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.198 5.092 -0.284 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.503 5.419 -2.832 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -2.979 1.464 -1.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.480 4.254 -5.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.695 1.127 -4.313 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.926 2.507 -5.934 1.00 0.00 H new ATOM 335 N TYR A 25 -3.574 -0.197 1.617 1.00 0.00 N ATOM 336 CA TYR A 25 -2.733 -0.929 2.555 1.00 0.00 C ATOM 337 C TYR A 25 -1.540 -1.549 1.832 1.00 0.00 C ATOM 338 O TYR A 25 -1.636 -1.929 0.663 1.00 0.00 O ATOM 339 CB TYR A 25 -3.542 -2.009 3.284 1.00 0.00 C ATOM 340 CG TYR A 25 -4.084 -3.098 2.385 1.00 0.00 C ATOM 341 CD1 TYR A 25 -5.338 -2.981 1.796 1.00 0.00 C ATOM 342 CD2 TYR A 25 -3.346 -4.248 2.132 1.00 0.00 C ATOM 343 CE1 TYR A 25 -5.839 -3.979 0.982 1.00 0.00 C ATOM 344 CE2 TYR A 25 -3.840 -5.249 1.319 1.00 0.00 C ATOM 345 CZ TYR A 25 -5.086 -5.110 0.746 1.00 0.00 C ATOM 346 OH TYR A 25 -5.582 -6.106 -0.063 1.00 0.00 O ATOM 0 H TYR A 25 -3.722 -0.670 0.726 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.359 -0.225 3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.911 -2.465 4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.375 -1.534 3.802 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.930 -2.096 1.978 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.369 -4.361 2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.816 -3.874 0.533 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.253 -6.136 1.133 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.927 -6.832 -0.127 1.00 0.00 H new ATOM 356 N CYS A 26 -0.414 -1.636 2.533 1.00 0.00 N ATOM 357 CA CYS A 26 0.804 -2.198 1.962 1.00 0.00 C ATOM 358 C CYS A 26 0.825 -3.716 2.100 1.00 0.00 C ATOM 359 O CYS A 26 0.726 -4.251 3.204 1.00 0.00 O ATOM 360 CB CYS A 26 2.032 -1.594 2.645 1.00 0.00 C ATOM 361 SG CYS A 26 1.739 0.052 3.369 1.00 0.00 S ATOM 0 H CYS A 26 -0.320 -1.324 3.499 1.00 0.00 H new ATOM 0 HA CYS A 26 0.825 -1.952 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.369 -2.271 3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.841 -1.522 1.918 1.00 0.00 H new ATOM 366 N SER A 27 0.952 -4.405 0.970 1.00 0.00 N ATOM 367 CA SER A 27 0.985 -5.863 0.964 1.00 0.00 C ATOM 368 C SER A 27 2.334 -6.379 0.465 1.00 0.00 C ATOM 369 O SER A 27 2.780 -6.016 -0.623 1.00 0.00 O ATOM 370 CB SER A 27 -0.140 -6.413 0.086 1.00 0.00 C ATOM 371 OG SER A 27 0.004 -7.809 -0.112 1.00 0.00 O ATOM 0 H SER A 27 1.034 -3.977 0.048 1.00 0.00 H new ATOM 0 HA SER A 27 0.843 -6.208 1.988 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.103 -6.206 0.552 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.136 -5.903 -0.878 1.00 0.00 H new ATOM 0 HG SER A 27 -0.728 -8.137 -0.675 1.00 0.00 H new ATOM 377 N PRO A 28 3.007 -7.239 1.255 1.00 0.00 N ATOM 378 CA PRO A 28 4.309 -7.800 0.879 1.00 0.00 C ATOM 379 C PRO A 28 4.195 -8.828 -0.242 1.00 0.00 C ATOM 380 O PRO A 28 3.164 -9.485 -0.393 1.00 0.00 O ATOM 381 CB PRO A 28 4.792 -8.467 2.168 1.00 0.00 C ATOM 382 CG PRO A 28 3.543 -8.815 2.901 1.00 0.00 C ATOM 383 CD PRO A 28 2.556 -7.729 2.574 1.00 0.00 C ATOM 0 HA PRO A 28 4.987 -7.037 0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.388 -9.355 1.956 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.420 -7.794 2.752 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.167 -9.790 2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.723 -8.869 3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.536 -8.112 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.568 -6.937 3.322 1.00 0.00 H new ATOM 391 N PHE A 29 5.260 -8.961 -1.027 1.00 0.00 N ATOM 392 CA PHE A 29 5.280 -9.910 -2.136 1.00 0.00 C ATOM 393 C PHE A 29 6.190 -11.093 -1.822 1.00 0.00 C ATOM 394 O PHE A 29 5.956 -12.208 -2.289 1.00 0.00 O ATOM 395 CB PHE A 29 5.741 -9.225 -3.427 1.00 0.00 C ATOM 396 CG PHE A 29 6.494 -7.942 -3.205 1.00 0.00 C ATOM 397 CD1 PHE A 29 7.799 -7.959 -2.738 1.00 0.00 C ATOM 398 CD2 PHE A 29 5.897 -6.720 -3.467 1.00 0.00 C ATOM 399 CE1 PHE A 29 8.493 -6.781 -2.536 1.00 0.00 C ATOM 400 CE2 PHE A 29 6.586 -5.538 -3.266 1.00 0.00 C ATOM 401 CZ PHE A 29 7.886 -5.569 -2.801 1.00 0.00 C ATOM 0 H PHE A 29 6.120 -8.424 -0.916 1.00 0.00 H new ATOM 0 HA PHE A 29 4.264 -10.279 -2.278 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.375 -9.914 -3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.869 -9.020 -4.048 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.279 -8.904 -2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.881 -6.690 -3.833 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.509 -6.808 -2.171 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.108 -4.592 -3.472 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.427 -4.647 -2.645 1.00 0.00 H new ATOM 411 N SER A 30 7.227 -10.842 -1.028 1.00 0.00 N ATOM 412 CA SER A 30 8.173 -11.887 -0.649 1.00 0.00 C ATOM 413 C SER A 30 7.479 -12.988 0.146 1.00 0.00 C ATOM 414 O SER A 30 7.904 -14.156 0.033 1.00 0.00 O ATOM 415 CB SER A 30 9.319 -11.295 0.173 1.00 0.00 C ATOM 416 OG SER A 30 10.060 -12.313 0.823 1.00 0.00 O ATOM 417 OXT SER A 30 6.517 -12.671 0.878 1.00 0.00 O ATOM 0 H SER A 30 7.434 -9.924 -0.635 1.00 0.00 H new ATOM 0 HA SER A 30 8.578 -12.323 -1.563 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.978 -10.720 -0.478 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.919 -10.603 0.914 1.00 0.00 H new ATOM 0 HG SER A 30 10.787 -11.909 1.340 1.00 0.00 H new TER 423 SER A 30