USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 1 THR N :NH3+ -146:sc= 0.118 (180deg=-0.735) USER MOD Single : A 1 THR OG1 : rot 43:sc= 0.529 USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0247) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.205 K(o=-0.2,f=-3.9!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.128 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.910 -9.701 8.063 1.00 0.00 N ATOM 2 CA THR A 1 -5.991 -9.256 7.205 1.00 0.00 C ATOM 3 C THR A 1 -5.415 -8.778 5.865 1.00 0.00 C ATOM 4 O THR A 1 -5.277 -7.568 5.669 1.00 0.00 O ATOM 5 CB THR A 1 -6.729 -8.119 7.931 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.785 -7.148 8.331 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.467 -8.627 9.174 1.00 0.00 C ATOM 0 H1 THR A 1 -5.237 -10.495 8.649 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.107 -10.009 7.478 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.610 -8.918 8.678 1.00 0.00 H new ATOM 0 HA THR A 1 -6.689 -10.067 6.997 1.00 0.00 H new ATOM 0 HB THR A 1 -7.464 -7.697 7.245 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.145 -6.996 7.605 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.976 -7.795 9.660 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.199 -9.379 8.880 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.751 -9.069 9.867 1.00 0.00 H new ATOM 15 N PRO A 2 -5.060 -9.690 4.945 1.00 0.00 N ATOM 16 CA PRO A 2 -4.420 -9.352 3.676 1.00 0.00 C ATOM 17 C PRO A 2 -5.451 -8.816 2.669 1.00 0.00 C ATOM 18 O PRO A 2 -5.567 -9.319 1.552 1.00 0.00 O ATOM 19 CB PRO A 2 -3.761 -10.664 3.226 1.00 0.00 C ATOM 20 CG PRO A 2 -4.706 -11.730 3.778 1.00 0.00 C ATOM 21 CD PRO A 2 -5.136 -11.132 5.118 1.00 0.00 C ATOM 0 HA PRO A 2 -3.684 -8.553 3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.677 -10.722 2.141 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.754 -10.769 3.630 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.557 -11.899 3.118 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.205 -12.690 3.904 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.148 -11.443 5.379 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.482 -11.465 5.924 1.00 0.00 H new ATOM 26 N PHE A 3 -6.203 -7.786 3.072 1.00 0.00 N ATOM 27 CA PHE A 3 -7.387 -7.301 2.378 1.00 0.00 C ATOM 28 C PHE A 3 -7.371 -5.775 2.383 1.00 0.00 C ATOM 29 O PHE A 3 -8.149 -5.140 3.091 1.00 0.00 O ATOM 30 CB PHE A 3 -8.643 -7.854 3.074 1.00 0.00 C ATOM 31 CG PHE A 3 -8.675 -9.365 3.246 1.00 0.00 C ATOM 32 CD1 PHE A 3 -8.536 -10.207 2.128 1.00 0.00 C ATOM 33 CD2 PHE A 3 -8.846 -9.928 4.525 1.00 0.00 C ATOM 34 CE1 PHE A 3 -8.542 -11.602 2.288 1.00 0.00 C ATOM 35 CE2 PHE A 3 -8.873 -11.325 4.682 1.00 0.00 C ATOM 36 CZ PHE A 3 -8.709 -12.162 3.565 1.00 0.00 C ATOM 0 H PHE A 3 -5.993 -7.255 3.917 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.396 -7.642 1.343 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.728 -7.390 4.057 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.520 -7.551 2.501 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.424 -9.779 1.143 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.957 -9.286 5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.418 -12.244 1.429 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -9.020 -11.755 5.662 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.711 -13.235 3.689 1.00 0.00 H new ATOM 45 N ALA A 4 -6.470 -5.187 1.596 1.00 0.00 N ATOM 46 CA ALA A 4 -6.326 -3.748 1.456 1.00 0.00 C ATOM 47 C ALA A 4 -5.699 -3.458 0.093 1.00 0.00 C ATOM 48 O ALA A 4 -5.412 -4.385 -0.667 1.00 0.00 O ATOM 49 CB ALA A 4 -5.471 -3.201 2.607 1.00 0.00 C ATOM 0 H ALA A 4 -5.808 -5.715 1.028 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.295 -3.252 1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.364 -2.122 2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.954 -3.425 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.486 -3.667 2.582 1.00 0.00 H new ATOM 55 N ILE A 5 -5.479 -2.177 -0.207 1.00 0.00 N ATOM 56 CA ILE A 5 -4.796 -1.728 -1.415 1.00 0.00 C ATOM 57 C ILE A 5 -3.409 -2.383 -1.465 1.00 0.00 C ATOM 58 O ILE A 5 -2.699 -2.373 -0.463 1.00 0.00 O ATOM 59 CB ILE A 5 -4.713 -0.187 -1.397 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.121 0.440 -1.433 1.00 0.00 C ATOM 61 CG2 ILE A 5 -3.872 0.334 -2.573 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.118 1.922 -1.045 1.00 0.00 C ATOM 0 H ILE A 5 -5.777 -1.410 0.396 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.340 -2.021 -2.313 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.225 0.107 -0.467 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.537 0.332 -2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.776 -0.108 -0.755 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.830 1.423 -2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.862 -0.071 -2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.327 0.020 -3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.135 2.311 -1.088 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.729 2.032 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.487 2.478 -1.738 1.00 0.00 H new ATOM 73 N LYS A 6 -3.035 -2.964 -2.610 1.00 0.00 N ATOM 74 CA LYS A 6 -1.748 -3.633 -2.780 1.00 0.00 C ATOM 75 C LYS A 6 -0.604 -2.619 -2.915 1.00 0.00 C ATOM 76 O LYS A 6 -0.841 -1.443 -3.190 1.00 0.00 O ATOM 77 CB LYS A 6 -1.797 -4.584 -3.989 1.00 0.00 C ATOM 78 CG LYS A 6 -2.253 -6.005 -3.625 1.00 0.00 C ATOM 79 CD LYS A 6 -3.661 -6.044 -3.016 1.00 0.00 C ATOM 80 CE LYS A 6 -4.133 -7.471 -2.695 1.00 0.00 C ATOM 81 NZ LYS A 6 -4.324 -8.298 -3.904 1.00 0.00 N ATOM 0 H LYS A 6 -3.620 -2.982 -3.445 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.550 -4.224 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.474 -4.173 -4.738 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.808 -4.633 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.232 -6.628 -4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.545 -6.438 -2.918 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.673 -5.448 -2.103 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.364 -5.581 -3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.403 -7.952 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.071 -7.422 -2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.723 -9.220 -3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.976 -7.816 -4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.408 -8.441 -4.375 1.00 0.00 H new ATOM 91 N CYS A 7 0.634 -3.082 -2.720 1.00 0.00 N ATOM 92 CA CYS A 7 1.850 -2.276 -2.780 1.00 0.00 C ATOM 93 C CYS A 7 3.047 -3.195 -2.993 1.00 0.00 C ATOM 94 O CYS A 7 3.237 -4.118 -2.197 1.00 0.00 O ATOM 95 CB CYS A 7 1.999 -1.520 -1.463 1.00 0.00 C ATOM 96 SG CYS A 7 3.369 -0.358 -1.349 1.00 0.00 S ATOM 0 H CYS A 7 0.820 -4.062 -2.509 1.00 0.00 H new ATOM 0 HA CYS A 7 1.796 -1.565 -3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.074 -0.975 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.105 -2.251 -0.661 1.00 0.00 H new ATOM 100 N ALA A 8 3.828 -2.969 -4.052 1.00 0.00 N ATOM 101 CA ALA A 8 5.057 -3.696 -4.331 1.00 0.00 C ATOM 102 C ALA A 8 6.237 -2.906 -3.771 1.00 0.00 C ATOM 103 O ALA A 8 7.067 -3.473 -3.061 1.00 0.00 O ATOM 104 CB ALA A 8 5.205 -3.930 -5.837 1.00 0.00 C ATOM 0 H ALA A 8 3.614 -2.258 -4.752 1.00 0.00 H new ATOM 0 HA ALA A 8 5.029 -4.674 -3.850 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.129 -4.475 -6.031 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.357 -4.511 -6.200 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.234 -2.970 -6.353 1.00 0.00 H new ATOM 110 N THR A 9 6.301 -1.603 -4.057 1.00 0.00 N ATOM 111 CA THR A 9 7.282 -0.698 -3.469 1.00 0.00 C ATOM 112 C THR A 9 6.585 0.552 -2.934 1.00 0.00 C ATOM 113 O THR A 9 5.502 0.916 -3.392 1.00 0.00 O ATOM 114 CB THR A 9 8.377 -0.342 -4.488 1.00 0.00 C ATOM 115 OG1 THR A 9 7.800 0.138 -5.683 1.00 0.00 O ATOM 116 CG2 THR A 9 9.241 -1.563 -4.817 1.00 0.00 C ATOM 0 H THR A 9 5.665 -1.146 -4.710 1.00 0.00 H new ATOM 0 HA THR A 9 7.769 -1.199 -2.633 1.00 0.00 H new ATOM 0 HB THR A 9 9.002 0.431 -4.040 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.509 0.362 -6.322 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.007 -1.283 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.717 -1.928 -3.907 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.615 -2.349 -5.239 1.00 0.00 H new ATOM 124 N ASP A 10 7.218 1.199 -1.951 1.00 0.00 N ATOM 125 CA ASP A 10 6.881 2.513 -1.413 1.00 0.00 C ATOM 126 C ASP A 10 6.264 3.415 -2.485 1.00 0.00 C ATOM 127 O ASP A 10 5.128 3.858 -2.333 1.00 0.00 O ATOM 128 CB ASP A 10 8.162 3.126 -0.824 1.00 0.00 C ATOM 129 CG ASP A 10 9.345 2.874 -1.749 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.539 3.705 -2.661 1.00 0.00 O ATOM 131 OD2 ASP A 10 9.905 1.762 -1.634 1.00 0.00 O ATOM 0 H ASP A 10 8.028 0.792 -1.484 1.00 0.00 H new ATOM 0 HA ASP A 10 6.128 2.413 -0.632 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.027 4.198 -0.680 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.361 2.695 0.157 1.00 0.00 H new ATOM 135 N ALA A 11 6.997 3.642 -3.579 1.00 0.00 N ATOM 136 CA ALA A 11 6.557 4.292 -4.803 1.00 0.00 C ATOM 137 C ALA A 11 5.064 4.116 -5.104 1.00 0.00 C ATOM 138 O ALA A 11 4.381 5.116 -5.316 1.00 0.00 O ATOM 139 CB ALA A 11 7.404 3.784 -5.973 1.00 0.00 C ATOM 0 H ALA A 11 7.975 3.356 -3.630 1.00 0.00 H new ATOM 0 HA ALA A 11 6.698 5.363 -4.661 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.079 4.268 -6.894 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.453 4.017 -5.791 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.284 2.705 -6.068 1.00 0.00 H new ATOM 145 N ASP A 12 4.550 2.880 -5.132 1.00 0.00 N ATOM 146 CA ASP A 12 3.153 2.604 -5.471 1.00 0.00 C ATOM 147 C ASP A 12 2.239 3.392 -4.534 1.00 0.00 C ATOM 148 O ASP A 12 1.421 4.223 -4.938 1.00 0.00 O ATOM 149 CB ASP A 12 2.831 1.105 -5.306 1.00 0.00 C ATOM 150 CG ASP A 12 3.658 0.176 -6.177 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.736 0.445 -7.394 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.156 -0.819 -5.603 1.00 0.00 O ATOM 0 H ASP A 12 5.094 2.044 -4.920 1.00 0.00 H new ATOM 0 HA ASP A 12 2.992 2.896 -6.509 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.979 0.829 -4.262 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.776 0.948 -5.531 1.00 0.00 H new ATOM 156 N CYS A 13 2.392 3.084 -3.248 1.00 0.00 N ATOM 157 CA CYS A 13 1.551 3.586 -2.180 1.00 0.00 C ATOM 158 C CYS A 13 1.695 5.098 -2.082 1.00 0.00 C ATOM 159 O CYS A 13 0.694 5.810 -2.086 1.00 0.00 O ATOM 160 CB CYS A 13 1.939 2.876 -0.889 1.00 0.00 C ATOM 161 SG CYS A 13 0.934 3.257 0.550 1.00 0.00 S ATOM 0 H CYS A 13 3.128 2.460 -2.918 1.00 0.00 H new ATOM 0 HA CYS A 13 0.499 3.381 -2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.898 1.801 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.976 3.122 -0.659 1.00 0.00 H new ATOM 165 N SER A 14 2.936 5.584 -2.085 1.00 0.00 N ATOM 166 CA SER A 14 3.278 6.999 -2.118 1.00 0.00 C ATOM 167 C SER A 14 2.584 7.711 -3.280 1.00 0.00 C ATOM 168 O SER A 14 2.008 8.784 -3.109 1.00 0.00 O ATOM 169 CB SER A 14 4.804 7.147 -2.218 1.00 0.00 C ATOM 170 OG SER A 14 5.197 8.492 -2.011 1.00 0.00 O ATOM 0 H SER A 14 3.757 4.979 -2.064 1.00 0.00 H new ATOM 0 HA SER A 14 2.929 7.469 -1.198 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.285 6.506 -1.479 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.142 6.812 -3.199 1.00 0.00 H new ATOM 0 HG SER A 14 6.172 8.562 -2.078 1.00 0.00 H new ATOM 175 N ARG A 15 2.669 7.139 -4.484 1.00 0.00 N ATOM 176 CA ARG A 15 2.104 7.749 -5.676 1.00 0.00 C ATOM 177 C ARG A 15 0.586 7.830 -5.559 1.00 0.00 C ATOM 178 O ARG A 15 -0.014 8.794 -6.040 1.00 0.00 O ATOM 179 CB ARG A 15 2.552 6.985 -6.931 1.00 0.00 C ATOM 180 CG ARG A 15 2.094 7.663 -8.233 1.00 0.00 C ATOM 181 CD ARG A 15 0.744 7.139 -8.745 1.00 0.00 C ATOM 182 NE ARG A 15 0.234 7.964 -9.851 1.00 0.00 N ATOM 183 CZ ARG A 15 -0.401 9.143 -9.724 1.00 0.00 C ATOM 184 NH1 ARG A 15 -0.624 9.677 -8.518 1.00 0.00 N ATOM 185 NH2 ARG A 15 -0.814 9.791 -10.819 1.00 0.00 N ATOM 0 H ARG A 15 3.130 6.245 -4.653 1.00 0.00 H new ATOM 0 HA ARG A 15 2.476 8.769 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.639 6.902 -6.932 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.155 5.971 -6.895 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.021 8.738 -8.069 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.851 7.509 -9.001 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.855 6.108 -9.079 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.021 7.133 -7.929 1.00 0.00 H new ATOM 0 HE ARG A 15 0.374 7.611 -10.798 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.311 9.189 -7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.107 10.572 -8.438 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.647 9.391 -11.742 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.296 10.685 -10.731 1.00 0.00 H new ATOM 196 N LYS A 16 -0.050 6.805 -4.988 1.00 0.00 N ATOM 197 CA LYS A 16 -1.497 6.789 -4.829 1.00 0.00 C ATOM 198 C LYS A 16 -1.951 7.718 -3.695 1.00 0.00 C ATOM 199 O LYS A 16 -2.981 8.377 -3.822 1.00 0.00 O ATOM 200 CB LYS A 16 -1.975 5.349 -4.612 1.00 0.00 C ATOM 201 CG LYS A 16 -3.505 5.269 -4.707 1.00 0.00 C ATOM 202 CD LYS A 16 -3.969 3.812 -4.616 1.00 0.00 C ATOM 203 CE LYS A 16 -5.500 3.745 -4.737 1.00 0.00 C ATOM 204 NZ LYS A 16 -6.000 2.356 -4.717 1.00 0.00 N ATOM 0 H LYS A 16 0.421 5.975 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.954 7.171 -5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.524 4.694 -5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.647 4.994 -3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.957 5.852 -3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.841 5.707 -5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.506 3.223 -5.408 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.650 3.378 -3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.952 4.304 -3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.811 4.228 -5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.037 2.359 -4.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.590 1.828 -5.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.727 1.901 -3.822 1.00 0.00 H new ATOM 214 N CYS A 17 -1.222 7.723 -2.579 1.00 0.00 N ATOM 215 CA CYS A 17 -1.592 8.358 -1.320 1.00 0.00 C ATOM 216 C CYS A 17 -0.357 9.059 -0.748 1.00 0.00 C ATOM 217 O CYS A 17 0.637 8.389 -0.481 1.00 0.00 O ATOM 218 CB CYS A 17 -2.122 7.280 -0.373 1.00 0.00 C ATOM 219 SG CYS A 17 -2.303 7.769 1.357 1.00 0.00 S ATOM 0 H CYS A 17 -0.314 7.261 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.373 9.105 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.093 6.947 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.452 6.421 -0.420 1.00 0.00 H new ATOM 223 N PRO A 18 -0.368 10.398 -0.610 1.00 0.00 N ATOM 224 CA PRO A 18 0.840 11.180 -0.381 1.00 0.00 C ATOM 225 C PRO A 18 1.389 11.021 1.040 1.00 0.00 C ATOM 226 O PRO A 18 0.766 10.405 1.901 1.00 0.00 O ATOM 227 CB PRO A 18 0.435 12.630 -0.676 1.00 0.00 C ATOM 228 CG PRO A 18 -1.050 12.653 -0.321 1.00 0.00 C ATOM 229 CD PRO A 18 -1.517 11.272 -0.778 1.00 0.00 C ATOM 0 HA PRO A 18 1.654 10.842 -1.022 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.005 13.338 -0.074 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.604 12.891 -1.721 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.210 12.804 0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.579 13.453 -0.839 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.363 10.927 -0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.846 11.293 -1.817 1.00 0.00 H new ATOM 234 N GLY A 19 2.569 11.607 1.277 1.00 0.00 N ATOM 235 CA GLY A 19 3.277 11.544 2.552 1.00 0.00 C ATOM 236 C GLY A 19 4.131 10.279 2.673 1.00 0.00 C ATOM 237 O GLY A 19 4.440 9.847 3.779 1.00 0.00 O ATOM 0 H GLY A 19 3.065 12.149 0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.914 12.422 2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.556 11.574 3.369 1.00 0.00 H new ATOM 241 N ASN A 20 4.503 9.690 1.530 1.00 0.00 N ATOM 242 CA ASN A 20 5.210 8.419 1.393 1.00 0.00 C ATOM 243 C ASN A 20 4.894 7.378 2.479 1.00 0.00 C ATOM 244 O ASN A 20 5.802 6.901 3.159 1.00 0.00 O ATOM 245 CB ASN A 20 6.718 8.659 1.227 1.00 0.00 C ATOM 246 CG ASN A 20 7.459 7.396 0.775 1.00 0.00 C ATOM 247 OD1 ASN A 20 6.855 6.375 0.459 1.00 0.00 O ATOM 248 ND2 ASN A 20 8.786 7.462 0.711 1.00 0.00 N ATOM 0 H ASN A 20 4.305 10.116 0.625 1.00 0.00 H new ATOM 0 HA ASN A 20 4.826 7.960 0.482 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.880 9.453 0.498 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.136 9.004 2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.322 6.654 0.394 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.267 8.321 0.978 1.00 0.00 H new ATOM 254 N PRO A 21 3.624 6.969 2.625 1.00 0.00 N ATOM 255 CA PRO A 21 3.289 5.741 3.320 1.00 0.00 C ATOM 256 C PRO A 21 3.951 4.563 2.587 1.00 0.00 C ATOM 257 O PRO A 21 3.784 4.444 1.374 1.00 0.00 O ATOM 258 CB PRO A 21 1.762 5.647 3.263 1.00 0.00 C ATOM 259 CG PRO A 21 1.379 6.489 2.045 1.00 0.00 C ATOM 260 CD PRO A 21 2.441 7.579 2.046 1.00 0.00 C ATOM 0 HA PRO A 21 3.638 5.721 4.352 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.430 4.614 3.153 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.305 6.034 4.174 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.400 5.904 1.125 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.375 6.902 2.138 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.638 7.935 1.035 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.118 8.441 2.630 1.00 0.00 H new ATOM 265 N PRO A 22 4.709 3.700 3.279 1.00 0.00 N ATOM 266 CA PRO A 22 5.419 2.598 2.651 1.00 0.00 C ATOM 267 C PRO A 22 4.482 1.414 2.385 1.00 0.00 C ATOM 268 O PRO A 22 3.296 1.433 2.730 1.00 0.00 O ATOM 269 CB PRO A 22 6.517 2.231 3.654 1.00 0.00 C ATOM 270 CG PRO A 22 5.853 2.526 4.999 1.00 0.00 C ATOM 271 CD PRO A 22 5.028 3.775 4.697 1.00 0.00 C ATOM 0 HA PRO A 22 5.827 2.869 1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.811 1.185 3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.417 2.828 3.507 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.227 1.698 5.332 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.588 2.706 5.783 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.122 3.802 5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.590 4.681 4.925 1.00 0.00 H new ATOM 276 N CYS A 23 5.037 0.336 1.822 1.00 0.00 N ATOM 277 CA CYS A 23 4.339 -0.938 1.804 1.00 0.00 C ATOM 278 C CYS A 23 4.430 -1.569 3.190 1.00 0.00 C ATOM 279 O CYS A 23 5.523 -1.909 3.647 1.00 0.00 O ATOM 280 CB CYS A 23 4.927 -1.940 0.800 1.00 0.00 C ATOM 281 SG CYS A 23 5.062 -1.480 -0.938 1.00 0.00 S ATOM 0 H CYS A 23 5.956 0.326 1.380 1.00 0.00 H new ATOM 0 HA CYS A 23 3.312 -0.727 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.927 -2.202 1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.324 -2.846 0.852 1.00 0.00 H new ATOM 285 N ARG A 24 3.291 -1.878 3.806 1.00 0.00 N ATOM 286 CA ARG A 24 3.206 -3.052 4.659 1.00 0.00 C ATOM 287 C ARG A 24 3.362 -4.268 3.735 1.00 0.00 C ATOM 288 O ARG A 24 2.368 -4.902 3.380 1.00 0.00 O ATOM 289 CB ARG A 24 1.876 -3.045 5.428 1.00 0.00 C ATOM 290 CG ARG A 24 1.760 -4.245 6.380 1.00 0.00 C ATOM 291 CD ARG A 24 0.444 -4.194 7.167 1.00 0.00 C ATOM 292 NE ARG A 24 0.209 -5.439 7.921 1.00 0.00 N ATOM 293 CZ ARG A 24 0.805 -5.786 9.073 1.00 0.00 C ATOM 294 NH1 ARG A 24 1.700 -4.967 9.635 1.00 0.00 N ATOM 295 NH2 ARG A 24 0.506 -6.954 9.655 1.00 0.00 N ATOM 0 H ARG A 24 2.429 -1.339 3.730 1.00 0.00 H new ATOM 0 HA ARG A 24 3.986 -3.074 5.420 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.791 -2.120 5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.047 -3.061 4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.812 -5.173 5.810 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.602 -4.248 7.072 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.465 -3.350 7.856 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.384 -4.023 6.479 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.467 -6.096 7.532 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.930 -4.079 9.189 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.153 -5.230 10.510 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.174 -7.580 9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.958 -7.218 10.530 1.00 0.00 H new ATOM 306 N ASN A 25 4.611 -4.531 3.324 1.00 0.00 N ATOM 307 CA ASN A 25 5.087 -5.609 2.449 1.00 0.00 C ATOM 308 C ASN A 25 3.961 -6.361 1.739 1.00 0.00 C ATOM 309 O ASN A 25 3.529 -7.412 2.208 1.00 0.00 O ATOM 310 CB ASN A 25 5.976 -6.580 3.239 1.00 0.00 C ATOM 311 CG ASN A 25 7.296 -5.940 3.654 1.00 0.00 C ATOM 312 OD1 ASN A 25 8.302 -6.078 2.968 1.00 0.00 O ATOM 313 ND2 ASN A 25 7.309 -5.227 4.776 1.00 0.00 N ATOM 0 H ASN A 25 5.385 -3.938 3.625 1.00 0.00 H new ATOM 0 HA ASN A 25 5.673 -5.134 1.662 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.443 -6.918 4.127 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.177 -7.463 2.632 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.171 -4.778 5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.457 -5.129 5.328 1.00 0.00 H new ATOM 319 N GLY A 26 3.482 -5.816 0.616 1.00 0.00 N ATOM 320 CA GLY A 26 2.361 -6.367 -0.128 1.00 0.00 C ATOM 321 C GLY A 26 1.192 -5.388 -0.173 1.00 0.00 C ATOM 322 O GLY A 26 0.468 -5.364 -1.167 1.00 0.00 O ATOM 0 H GLY A 26 3.871 -4.970 0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.678 -6.606 -1.143 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.039 -7.301 0.333 1.00 0.00 H new ATOM 326 N PHE A 27 0.999 -4.598 0.893 1.00 0.00 N ATOM 327 CA PHE A 27 -0.157 -3.724 1.071 1.00 0.00 C ATOM 328 C PHE A 27 0.268 -2.286 1.369 1.00 0.00 C ATOM 329 O PHE A 27 1.232 -2.066 2.092 1.00 0.00 O ATOM 330 CB PHE A 27 -1.034 -4.271 2.199 1.00 0.00 C ATOM 331 CG PHE A 27 -1.609 -5.637 1.890 1.00 0.00 C ATOM 332 CD1 PHE A 27 -0.893 -6.803 2.224 1.00 0.00 C ATOM 333 CD2 PHE A 27 -2.788 -5.737 1.129 1.00 0.00 C ATOM 334 CE1 PHE A 27 -1.348 -8.059 1.789 1.00 0.00 C ATOM 335 CE2 PHE A 27 -3.275 -6.996 0.743 1.00 0.00 C ATOM 336 CZ PHE A 27 -2.536 -8.153 1.042 1.00 0.00 C ATOM 0 H PHE A 27 1.659 -4.552 1.669 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.726 -3.706 0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.445 -4.329 3.114 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.850 -3.574 2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.008 -6.731 2.816 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.320 -4.842 0.841 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.787 -8.950 2.028 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.215 -7.075 0.218 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.881 -9.117 0.697 1.00 0.00 H new ATOM 345 N CYS A 28 -0.444 -1.305 0.814 1.00 0.00 N ATOM 346 CA CYS A 28 -0.132 0.118 0.927 1.00 0.00 C ATOM 347 C CYS A 28 -0.535 0.655 2.298 1.00 0.00 C ATOM 348 O CYS A 28 -1.723 0.685 2.616 1.00 0.00 O ATOM 349 CB CYS A 28 -0.878 0.871 -0.178 1.00 0.00 C ATOM 350 SG CYS A 28 -0.979 2.666 0.009 1.00 0.00 S ATOM 0 H CYS A 28 -1.279 -1.485 0.257 1.00 0.00 H new ATOM 0 HA CYS A 28 0.943 0.263 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.393 0.652 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.892 0.475 -0.238 1.00 0.00 H new ATOM 354 N ALA A 29 0.423 1.115 3.112 1.00 0.00 N ATOM 355 CA ALA A 29 0.135 1.597 4.460 1.00 0.00 C ATOM 356 C ALA A 29 -0.406 3.034 4.456 1.00 0.00 C ATOM 357 O ALA A 29 0.012 3.854 5.275 1.00 0.00 O ATOM 358 CB ALA A 29 1.399 1.470 5.319 1.00 0.00 C ATOM 0 H ALA A 29 1.409 1.162 2.854 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.654 0.980 4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.191 1.828 6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.707 0.425 5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.199 2.066 4.880 1.00 0.00 H new ATOM 364 N CYS A 30 -1.345 3.355 3.559 1.00 0.00 N ATOM 365 CA CYS A 30 -1.972 4.675 3.489 1.00 0.00 C ATOM 366 C CYS A 30 -2.862 4.879 4.716 1.00 0.00 C ATOM 367 O CYS A 30 -4.065 4.627 4.683 1.00 0.00 O ATOM 368 CB CYS A 30 -2.788 4.823 2.205 1.00 0.00 C ATOM 369 SG CYS A 30 -3.693 6.383 2.061 1.00 0.00 S ATOM 0 H CYS A 30 -1.692 2.700 2.858 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.193 5.437 3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.117 4.728 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.499 3.999 2.145 1.00 0.00 H new ATOM 373 N THR A 31 -2.255 5.287 5.829 1.00 0.00 N ATOM 374 CA THR A 31 -2.894 5.373 7.129 1.00 0.00 C ATOM 375 C THR A 31 -4.189 6.190 7.056 1.00 0.00 C ATOM 376 O THR A 31 -4.394 7.131 7.822 1.00 0.00 O ATOM 377 CB THR A 31 -1.867 5.935 8.125 1.00 0.00 C ATOM 378 OG1 THR A 31 -0.567 5.503 7.758 1.00 0.00 O ATOM 379 CG2 THR A 31 -2.160 5.484 9.557 1.00 0.00 C ATOM 0 H THR A 31 -1.276 5.574 5.845 1.00 0.00 H new ATOM 0 HA THR A 31 -3.204 4.387 7.476 1.00 0.00 H new ATOM 0 HB THR A 31 -1.931 7.023 8.092 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.088 5.862 8.392 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.412 5.902 10.230 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.150 5.832 9.853 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.128 4.396 9.610 1.00 0.00 H new TER 387 THR A 31