USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 4 THR OG1 : rot 180:sc= 0.152 USER MOD Set 1.2: A 17 THR OG1 : rot -59:sc= -1.16 USER MOD Set 2.1: A 2 LYS NZ :NH3+ 141:sc= -0.071 (180deg=-2.02!) USER MOD Set 2.2: A 14 ASN : amide:sc= -3.69 K(o=-3.8,f=-21!) USER MOD Single : A 1 CYS N :NH3+ -169:sc= 1.05 (180deg=0.722) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.139 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 38:sc= 0.091 USER MOD Single : A 22 SER OG : rot -61:sc= 1.13 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.166 7.005 -5.502 1.00 0.00 N ATOM 2 CA CYS A 1 -4.263 6.009 -4.853 1.00 0.00 C ATOM 3 C CYS A 1 -4.031 6.376 -3.390 1.00 0.00 C ATOM 4 O CYS A 1 -4.439 7.422 -2.926 1.00 0.00 O ATOM 5 CB CYS A 1 -2.941 6.078 -5.625 1.00 0.00 C ATOM 6 SG CYS A 1 -2.524 7.804 -5.994 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.464 6.649 -6.432 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.003 7.156 -4.904 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.660 7.906 -5.622 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.694 5.008 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.144 5.621 -5.039 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.022 5.509 -6.551 1.00 0.00 H new ATOM 13 N LYS A 2 -3.370 5.525 -2.660 1.00 0.00 N ATOM 14 CA LYS A 2 -3.101 5.825 -1.227 1.00 0.00 C ATOM 15 C LYS A 2 -1.911 6.781 -1.113 1.00 0.00 C ATOM 16 O LYS A 2 -2.065 7.952 -0.828 1.00 0.00 O ATOM 17 CB LYS A 2 -2.769 4.471 -0.601 1.00 0.00 C ATOM 18 CG LYS A 2 -3.995 3.559 -0.680 1.00 0.00 C ATOM 19 CD LYS A 2 -3.635 2.174 -0.142 1.00 0.00 C ATOM 20 CE LYS A 2 -4.410 1.104 -0.915 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.841 1.348 -0.581 1.00 0.00 N ATOM 0 H LYS A 2 -3.004 4.633 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.945 6.305 -0.731 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.928 4.014 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.467 4.603 0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.815 3.984 -0.101 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.339 3.482 -1.712 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.563 2.002 -0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.872 2.113 0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.235 1.188 -1.988 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.101 0.102 -0.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.425 1.202 -1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.141 0.687 0.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.957 2.325 -0.244 1.00 0.00 H new ATOM 35 N GLY A 3 -0.730 6.287 -1.340 1.00 0.00 N ATOM 36 CA GLY A 3 0.475 7.159 -1.254 1.00 0.00 C ATOM 37 C GLY A 3 1.418 6.616 -0.181 1.00 0.00 C ATOM 38 O GLY A 3 1.000 6.267 0.905 1.00 0.00 O ATOM 0 H GLY A 3 -0.544 5.314 -1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.983 7.192 -2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.182 8.181 -1.013 1.00 0.00 H new ATOM 42 N THR A 4 2.689 6.539 -0.475 1.00 0.00 N ATOM 43 CA THR A 4 3.651 6.017 0.534 1.00 0.00 C ATOM 44 C THR A 4 3.339 6.617 1.904 1.00 0.00 C ATOM 45 O THR A 4 3.267 7.819 2.066 1.00 0.00 O ATOM 46 CB THR A 4 5.033 6.453 0.048 1.00 0.00 C ATOM 47 OG1 THR A 4 4.906 7.181 -1.167 1.00 0.00 O ATOM 48 CG2 THR A 4 5.897 5.213 -0.182 1.00 0.00 C ATOM 0 H THR A 4 3.100 6.814 -1.367 1.00 0.00 H new ATOM 0 HA THR A 4 3.594 4.933 0.638 1.00 0.00 H new ATOM 0 HB THR A 4 5.501 7.091 0.798 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.793 7.460 -1.475 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.885 5.517 -0.529 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.995 4.659 0.752 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.428 4.577 -0.933 1.00 0.00 H new ATOM 56 N GLY A 5 3.132 5.787 2.888 1.00 0.00 N ATOM 57 CA GLY A 5 2.799 6.307 4.240 1.00 0.00 C ATOM 58 C GLY A 5 1.354 5.930 4.550 1.00 0.00 C ATOM 59 O GLY A 5 0.939 5.880 5.691 1.00 0.00 O ATOM 0 H GLY A 5 3.179 4.771 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.471 5.884 4.987 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.926 7.389 4.273 1.00 0.00 H new ATOM 63 N LYS A 6 0.587 5.647 3.530 1.00 0.00 N ATOM 64 CA LYS A 6 -0.831 5.251 3.744 1.00 0.00 C ATOM 65 C LYS A 6 -0.885 3.783 4.155 1.00 0.00 C ATOM 66 O LYS A 6 -0.118 2.973 3.676 1.00 0.00 O ATOM 67 CB LYS A 6 -1.511 5.444 2.389 1.00 0.00 C ATOM 68 CG LYS A 6 -2.158 6.826 2.329 1.00 0.00 C ATOM 69 CD LYS A 6 -3.681 6.679 2.318 1.00 0.00 C ATOM 70 CE LYS A 6 -4.305 7.758 3.205 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.739 7.374 3.324 1.00 0.00 N ATOM 0 H LYS A 6 0.885 5.674 2.555 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.316 5.836 4.525 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.781 5.339 1.587 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.265 4.672 2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.846 7.422 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.827 7.355 1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.058 6.768 1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.964 5.690 2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.823 7.794 4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.196 8.747 2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.236 8.067 3.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.173 7.355 2.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.811 6.431 3.757 1.00 0.00 H new ATOM 85 N SER A 7 -1.777 3.433 5.037 1.00 0.00 N ATOM 86 CA SER A 7 -1.866 2.013 5.477 1.00 0.00 C ATOM 87 C SER A 7 -2.734 1.201 4.511 1.00 0.00 C ATOM 88 O SER A 7 -3.845 1.582 4.196 1.00 0.00 O ATOM 89 CB SER A 7 -2.508 2.068 6.862 1.00 0.00 C ATOM 90 OG SER A 7 -3.424 3.155 6.913 1.00 0.00 O ATOM 0 H SER A 7 -2.447 4.067 5.472 1.00 0.00 H new ATOM 0 HA SER A 7 -0.889 1.529 5.497 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.025 1.132 7.073 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.741 2.188 7.627 1.00 0.00 H new ATOM 0 HG SER A 7 -3.839 3.192 7.800 1.00 0.00 H new ATOM 96 N CYS A 8 -2.245 0.080 4.044 1.00 0.00 N ATOM 97 CA CYS A 8 -3.068 -0.750 3.106 1.00 0.00 C ATOM 98 C CYS A 8 -2.903 -2.241 3.421 1.00 0.00 C ATOM 99 O CYS A 8 -2.089 -2.627 4.236 1.00 0.00 O ATOM 100 CB CYS A 8 -2.564 -0.433 1.690 1.00 0.00 C ATOM 101 SG CYS A 8 -0.761 -0.298 1.679 1.00 0.00 S ATOM 0 H CYS A 8 -1.323 -0.295 4.267 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.129 -0.521 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.881 -1.216 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.007 0.499 1.339 1.00 0.00 H new ATOM 106 N SER A 9 -3.683 -3.080 2.791 1.00 0.00 N ATOM 107 CA SER A 9 -3.587 -4.545 3.064 1.00 0.00 C ATOM 108 C SER A 9 -3.054 -5.297 1.842 1.00 0.00 C ATOM 109 O SER A 9 -2.554 -4.713 0.903 1.00 0.00 O ATOM 110 CB SER A 9 -5.019 -4.979 3.370 1.00 0.00 C ATOM 111 OG SER A 9 -5.511 -4.231 4.474 1.00 0.00 O ATOM 0 H SER A 9 -4.383 -2.814 2.099 1.00 0.00 H new ATOM 0 HA SER A 9 -2.901 -4.761 3.883 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.653 -4.821 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.048 -6.045 3.596 1.00 0.00 H new ATOM 0 HG SER A 9 -6.431 -4.506 4.672 1.00 0.00 H new ATOM 117 N ARG A 10 -3.173 -6.595 1.847 1.00 0.00 N ATOM 118 CA ARG A 10 -2.684 -7.399 0.692 1.00 0.00 C ATOM 119 C ARG A 10 -3.820 -7.610 -0.296 1.00 0.00 C ATOM 120 O ARG A 10 -3.921 -8.623 -0.959 1.00 0.00 O ATOM 121 CB ARG A 10 -2.217 -8.728 1.289 1.00 0.00 C ATOM 122 CG ARG A 10 -3.433 -9.582 1.660 1.00 0.00 C ATOM 123 CD ARG A 10 -2.968 -10.844 2.393 1.00 0.00 C ATOM 124 NE ARG A 10 -3.811 -11.941 1.843 1.00 0.00 N ATOM 125 CZ ARG A 10 -3.271 -13.092 1.544 1.00 0.00 C ATOM 126 NH1 ARG A 10 -2.474 -13.191 0.515 1.00 0.00 N ATOM 127 NH2 ARG A 10 -3.527 -14.144 2.271 1.00 0.00 N ATOM 0 H ARG A 10 -3.590 -7.136 2.605 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.875 -6.908 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.592 -9.260 0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.605 -8.546 2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.112 -9.011 2.293 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.987 -9.854 0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.909 -11.034 2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.101 -10.746 3.470 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.810 -11.794 1.700 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.273 -12.370 -0.055 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.052 -14.090 0.281 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.150 -14.069 3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.104 -15.042 2.036 1.00 0.00 H new ATOM 141 N ILE A 11 -4.668 -6.639 -0.389 1.00 0.00 N ATOM 142 CA ILE A 11 -5.823 -6.726 -1.330 1.00 0.00 C ATOM 143 C ILE A 11 -5.969 -5.413 -2.093 1.00 0.00 C ATOM 144 O ILE A 11 -6.219 -5.392 -3.282 1.00 0.00 O ATOM 145 CB ILE A 11 -7.045 -6.966 -0.447 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.959 -8.360 0.170 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.314 -6.860 -1.295 1.00 0.00 C ATOM 148 CD1 ILE A 11 -8.124 -8.560 1.141 1.00 0.00 C ATOM 0 H ILE A 11 -4.617 -5.774 0.150 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.696 -7.519 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.075 -6.219 0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.989 -9.118 -0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.010 -8.480 0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.187 -7.031 -0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.374 -5.865 -1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.286 -7.608 -2.087 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.063 -9.555 1.582 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.073 -7.810 1.930 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.067 -8.458 0.604 1.00 0.00 H new ATOM 160 N ALA A 12 -5.812 -4.316 -1.411 1.00 0.00 N ATOM 161 CA ALA A 12 -5.937 -2.994 -2.086 1.00 0.00 C ATOM 162 C ALA A 12 -4.647 -2.671 -2.840 1.00 0.00 C ATOM 163 O ALA A 12 -3.765 -2.013 -2.328 1.00 0.00 O ATOM 164 CB ALA A 12 -6.164 -1.990 -0.957 1.00 0.00 C ATOM 0 H ALA A 12 -5.602 -4.276 -0.414 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.748 -2.974 -2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.266 -0.989 -1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.073 -2.251 -0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.315 -2.013 -0.274 1.00 0.00 H new ATOM 170 N TYR A 13 -4.530 -3.136 -4.054 1.00 0.00 N ATOM 171 CA TYR A 13 -3.298 -2.864 -4.839 1.00 0.00 C ATOM 172 C TYR A 13 -3.365 -1.488 -5.510 1.00 0.00 C ATOM 173 O TYR A 13 -2.765 -1.265 -6.544 1.00 0.00 O ATOM 174 CB TYR A 13 -3.214 -3.977 -5.891 1.00 0.00 C ATOM 175 CG TYR A 13 -4.559 -4.185 -6.549 1.00 0.00 C ATOM 176 CD1 TYR A 13 -5.178 -3.134 -7.237 1.00 0.00 C ATOM 177 CD2 TYR A 13 -5.188 -5.432 -6.468 1.00 0.00 C ATOM 178 CE1 TYR A 13 -6.424 -3.332 -7.843 1.00 0.00 C ATOM 179 CE2 TYR A 13 -6.434 -5.631 -7.073 1.00 0.00 C ATOM 180 CZ TYR A 13 -7.053 -4.581 -7.761 1.00 0.00 C ATOM 181 OH TYR A 13 -8.281 -4.776 -8.358 1.00 0.00 O ATOM 0 H TYR A 13 -5.237 -3.693 -4.534 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.417 -2.852 -4.198 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.470 -3.718 -6.644 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.884 -4.904 -5.423 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.694 -2.171 -7.300 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.711 -6.243 -5.937 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.901 -2.521 -8.374 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.918 -6.594 -7.009 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.575 -5.698 -8.207 1.00 0.00 H new ATOM 191 N ASN A 14 -4.078 -0.558 -4.930 1.00 0.00 N ATOM 192 CA ASN A 14 -4.163 0.802 -5.536 1.00 0.00 C ATOM 193 C ASN A 14 -3.225 1.753 -4.793 1.00 0.00 C ATOM 194 O ASN A 14 -3.596 2.847 -4.416 1.00 0.00 O ATOM 195 CB ASN A 14 -5.622 1.229 -5.360 1.00 0.00 C ATOM 196 CG ASN A 14 -5.900 1.507 -3.882 1.00 0.00 C ATOM 197 OD1 ASN A 14 -6.007 0.593 -3.090 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.023 2.741 -3.473 1.00 0.00 N ATOM 0 H ASN A 14 -4.604 -0.682 -4.065 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.869 0.813 -6.585 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.824 2.121 -5.953 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.287 0.446 -5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.209 2.936 -2.489 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.933 3.510 -4.137 1.00 0.00 H new ATOM 205 N CYS A 15 -2.008 1.335 -4.583 1.00 0.00 N ATOM 206 CA CYS A 15 -1.029 2.200 -3.864 1.00 0.00 C ATOM 207 C CYS A 15 -0.291 3.099 -4.856 1.00 0.00 C ATOM 208 O CYS A 15 0.314 2.633 -5.801 1.00 0.00 O ATOM 209 CB CYS A 15 -0.053 1.227 -3.202 1.00 0.00 C ATOM 210 SG CYS A 15 1.170 2.151 -2.241 1.00 0.00 S ATOM 0 H CYS A 15 -1.647 0.428 -4.879 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.512 2.854 -3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.595 0.538 -2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.446 0.625 -3.961 1.00 0.00 H new ATOM 215 N CYS A 16 -0.331 4.385 -4.647 1.00 0.00 N ATOM 216 CA CYS A 16 0.370 5.310 -5.573 1.00 0.00 C ATOM 217 C CYS A 16 1.869 4.999 -5.601 1.00 0.00 C ATOM 218 O CYS A 16 2.597 5.482 -6.447 1.00 0.00 O ATOM 219 CB CYS A 16 0.120 6.706 -5.002 1.00 0.00 C ATOM 220 SG CYS A 16 -0.527 7.781 -6.307 1.00 0.00 S ATOM 0 H CYS A 16 -0.820 4.834 -3.873 1.00 0.00 H new ATOM 0 HA CYS A 16 0.011 5.219 -6.598 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.589 6.652 -4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.046 7.118 -4.601 1.00 0.00 H new ATOM 225 N THR A 17 2.339 4.195 -4.685 1.00 0.00 N ATOM 226 CA THR A 17 3.792 3.859 -4.666 1.00 0.00 C ATOM 227 C THR A 17 4.042 2.556 -5.422 1.00 0.00 C ATOM 228 O THR A 17 5.147 2.266 -5.837 1.00 0.00 O ATOM 229 CB THR A 17 4.149 3.701 -3.188 1.00 0.00 C ATOM 230 OG1 THR A 17 3.946 4.937 -2.519 1.00 0.00 O ATOM 231 CG2 THR A 17 5.613 3.282 -3.056 1.00 0.00 C ATOM 0 H THR A 17 1.782 3.758 -3.951 1.00 0.00 H new ATOM 0 HA THR A 17 4.398 4.627 -5.148 1.00 0.00 H new ATOM 0 HB THR A 17 3.514 2.936 -2.741 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.506 5.628 -2.931 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.866 3.170 -2.002 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.767 2.333 -3.569 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.251 4.044 -3.503 1.00 0.00 H new ATOM 239 N GLY A 18 3.022 1.775 -5.606 1.00 0.00 N ATOM 240 CA GLY A 18 3.187 0.490 -6.343 1.00 0.00 C ATOM 241 C GLY A 18 2.936 -0.691 -5.402 1.00 0.00 C ATOM 242 O GLY A 18 1.890 -1.309 -5.434 1.00 0.00 O ATOM 0 H GLY A 18 2.076 1.968 -5.278 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.492 0.451 -7.182 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.193 0.427 -6.759 1.00 0.00 H new ATOM 246 N SER A 19 3.889 -1.017 -4.572 1.00 0.00 N ATOM 247 CA SER A 19 3.702 -2.167 -3.639 1.00 0.00 C ATOM 248 C SER A 19 3.309 -1.671 -2.247 1.00 0.00 C ATOM 249 O SER A 19 3.901 -0.753 -1.713 1.00 0.00 O ATOM 250 CB SER A 19 5.062 -2.866 -3.597 1.00 0.00 C ATOM 251 OG SER A 19 6.089 -1.892 -3.472 1.00 0.00 O ATOM 0 H SER A 19 4.787 -0.539 -4.499 1.00 0.00 H new ATOM 0 HA SER A 19 2.907 -2.837 -3.967 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.100 -3.561 -2.758 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.210 -3.452 -4.504 1.00 0.00 H new ATOM 0 HG SER A 19 5.788 -1.173 -2.878 1.00 0.00 H new ATOM 257 N CYS A 20 2.313 -2.272 -1.654 1.00 0.00 N ATOM 258 CA CYS A 20 1.877 -1.843 -0.304 1.00 0.00 C ATOM 259 C CYS A 20 2.802 -2.429 0.766 1.00 0.00 C ATOM 260 O CYS A 20 2.833 -3.623 0.986 1.00 0.00 O ATOM 261 CB CYS A 20 0.461 -2.382 -0.158 1.00 0.00 C ATOM 262 SG CYS A 20 -0.100 -2.206 1.555 1.00 0.00 S ATOM 0 H CYS A 20 1.782 -3.046 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 20 1.911 -0.760 -0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.212 -1.844 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.431 -3.431 -0.453 1.00 0.00 H new ATOM 267 N ARG A 21 3.557 -1.597 1.430 1.00 0.00 N ATOM 268 CA ARG A 21 4.479 -2.100 2.487 1.00 0.00 C ATOM 269 C ARG A 21 3.731 -3.038 3.434 1.00 0.00 C ATOM 270 O ARG A 21 2.552 -3.285 3.273 1.00 0.00 O ATOM 271 CB ARG A 21 4.939 -0.847 3.231 1.00 0.00 C ATOM 272 CG ARG A 21 6.462 -0.734 3.155 1.00 0.00 C ATOM 273 CD ARG A 21 6.889 0.670 3.589 1.00 0.00 C ATOM 274 NE ARG A 21 7.221 0.544 5.036 1.00 0.00 N ATOM 275 CZ ARG A 21 8.317 -0.062 5.404 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.443 0.595 5.442 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.285 -1.324 5.735 1.00 0.00 N ATOM 0 H ARG A 21 3.575 -0.587 1.285 1.00 0.00 H new ATOM 0 HA ARG A 21 5.316 -2.664 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.477 0.038 2.794 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.619 -0.892 4.272 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.926 -1.482 3.798 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.802 -0.932 2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.749 1.015 3.016 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.089 1.393 3.429 1.00 0.00 H new ATOM 0 HE ARG A 21 6.592 0.931 5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.467 1.582 5.184 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.300 0.122 5.729 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.404 -1.837 5.706 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.141 -1.798 6.023 1.00 0.00 H new ATOM 291 N SER A 22 4.406 -3.558 4.424 1.00 0.00 N ATOM 292 CA SER A 22 3.748 -4.479 5.389 1.00 0.00 C ATOM 293 C SER A 22 2.681 -3.734 6.192 1.00 0.00 C ATOM 294 O SER A 22 2.716 -3.695 7.406 1.00 0.00 O ATOM 295 CB SER A 22 4.870 -4.956 6.309 1.00 0.00 C ATOM 296 OG SER A 22 4.309 -5.690 7.391 1.00 0.00 O ATOM 0 H SER A 22 5.394 -3.381 4.605 1.00 0.00 H new ATOM 0 HA SER A 22 3.248 -5.308 4.889 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.570 -5.581 5.754 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.434 -4.103 6.686 1.00 0.00 H new ATOM 0 HG SER A 22 3.708 -5.110 7.903 1.00 0.00 H new ATOM 302 N GLY A 23 1.737 -3.141 5.523 1.00 0.00 N ATOM 303 CA GLY A 23 0.669 -2.395 6.237 1.00 0.00 C ATOM 304 C GLY A 23 0.696 -0.931 5.802 1.00 0.00 C ATOM 305 O GLY A 23 -0.035 -0.115 6.319 1.00 0.00 O ATOM 0 H GLY A 23 1.659 -3.141 4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.305 -2.833 6.018 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.817 -2.469 7.314 1.00 0.00 H new ATOM 309 N LYS A 24 1.523 -0.589 4.847 1.00 0.00 N ATOM 310 CA LYS A 24 1.573 0.831 4.389 1.00 0.00 C ATOM 311 C LYS A 24 1.861 0.906 2.896 1.00 0.00 C ATOM 312 O LYS A 24 1.864 -0.084 2.197 1.00 0.00 O ATOM 313 CB LYS A 24 2.717 1.494 5.156 1.00 0.00 C ATOM 314 CG LYS A 24 2.168 2.646 6.000 1.00 0.00 C ATOM 315 CD LYS A 24 1.958 2.175 7.439 1.00 0.00 C ATOM 316 CE LYS A 24 1.212 3.254 8.226 1.00 0.00 C ATOM 317 NZ LYS A 24 2.280 4.071 8.862 1.00 0.00 N ATOM 0 H LYS A 24 2.160 -1.226 4.369 1.00 0.00 H new ATOM 0 HA LYS A 24 0.619 1.325 4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.211 0.763 5.797 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.468 1.866 4.459 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.861 3.487 5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.226 2.999 5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.390 1.245 7.449 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.919 1.967 7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.588 3.861 7.570 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.553 2.813 8.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.847 4.834 9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.854 3.468 9.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.887 4.483 8.125 1.00 0.00 H new ATOM 331 N CYS A 25 2.116 2.083 2.412 1.00 0.00 N ATOM 332 CA CYS A 25 2.412 2.249 0.962 1.00 0.00 C ATOM 333 C CYS A 25 3.878 2.634 0.757 1.00 0.00 C ATOM 334 O CYS A 25 4.395 2.369 -0.316 1.00 0.00 O ATOM 335 CB CYS A 25 1.490 3.367 0.506 1.00 0.00 C ATOM 336 SG CYS A 25 0.192 2.682 -0.555 1.00 0.00 S ATOM 337 OXT CYS A 25 4.457 3.189 1.675 1.00 0.00 O ATOM 0 H CYS A 25 2.133 2.944 2.958 1.00 0.00 H new ATOM 0 HA CYS A 25 2.252 1.331 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.046 3.862 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.058 4.123 -0.037 1.00 0.00 H new