USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=10 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 2 LYS NZ :NH3+ -146:sc= -1.99! (180deg=-1.12) USER MOD Set 1.2: A 14 ASN : amide:sc= -2.91! C(o=-4.9!,f=-15!) USER MOD Single : A 1 CYS N :NH3+ -170:sc= 1.02 (180deg=0.645) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0951 USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.152) USER MOD Single : A 7 SER OG : rot 180:sc= 0.133 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 107:sc= 1.25 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.173 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.696 6.593 -5.821 1.00 0.00 N ATOM 2 CA CYS A 1 -4.063 5.567 -4.943 1.00 0.00 C ATOM 3 C CYS A 1 -3.951 6.091 -3.512 1.00 0.00 C ATOM 4 O CYS A 1 -4.426 7.163 -3.191 1.00 0.00 O ATOM 5 CB CYS A 1 -2.670 5.347 -5.530 1.00 0.00 C ATOM 6 SG CYS A 1 -1.877 6.950 -5.806 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.921 6.169 -6.744 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.570 6.939 -5.376 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.039 7.388 -5.956 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.645 4.646 -4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.068 4.743 -4.851 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.741 4.797 -6.468 1.00 0.00 H new ATOM 13 N LYS A 2 -3.316 5.347 -2.651 1.00 0.00 N ATOM 14 CA LYS A 2 -3.162 5.809 -1.243 1.00 0.00 C ATOM 15 C LYS A 2 -2.022 6.829 -1.162 1.00 0.00 C ATOM 16 O LYS A 2 -2.208 8.002 -1.419 1.00 0.00 O ATOM 17 CB LYS A 2 -2.828 4.546 -0.447 1.00 0.00 C ATOM 18 CG LYS A 2 -4.062 3.644 -0.371 1.00 0.00 C ATOM 19 CD LYS A 2 -3.634 2.223 0.004 1.00 0.00 C ATOM 20 CE LYS A 2 -3.352 1.423 -1.268 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.401 0.364 -1.296 1.00 0.00 N ATOM 0 H LYS A 2 -2.897 4.441 -2.860 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.056 6.298 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.004 4.013 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.499 4.814 0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.763 4.031 0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.581 3.638 -1.330 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.744 2.254 0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.418 1.737 0.586 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.407 2.057 -2.153 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.353 0.989 -1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.008 -0.503 -1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.720 0.166 -0.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.208 0.689 -1.866 1.00 0.00 H new ATOM 35 N GLY A 3 -0.841 6.394 -0.816 1.00 0.00 N ATOM 36 CA GLY A 3 0.307 7.343 -0.731 1.00 0.00 C ATOM 37 C GLY A 3 1.315 6.825 0.293 1.00 0.00 C ATOM 38 O GLY A 3 0.966 6.514 1.412 1.00 0.00 O ATOM 0 H GLY A 3 -0.621 5.424 -0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.782 7.445 -1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.045 8.333 -0.443 1.00 0.00 H new ATOM 42 N THR A 4 2.563 6.728 -0.077 1.00 0.00 N ATOM 43 CA THR A 4 3.585 6.230 0.879 1.00 0.00 C ATOM 44 C THR A 4 3.369 6.863 2.253 1.00 0.00 C ATOM 45 O THR A 4 3.495 8.058 2.430 1.00 0.00 O ATOM 46 CB THR A 4 4.921 6.643 0.275 1.00 0.00 C ATOM 47 OG1 THR A 4 4.707 7.632 -0.723 1.00 0.00 O ATOM 48 CG2 THR A 4 5.578 5.413 -0.351 1.00 0.00 C ATOM 0 H THR A 4 2.917 6.973 -1.002 1.00 0.00 H new ATOM 0 HA THR A 4 3.535 5.151 1.028 1.00 0.00 H new ATOM 0 HB THR A 4 5.568 7.054 1.049 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.567 7.898 -1.110 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.536 5.695 -0.788 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.738 4.656 0.416 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.929 5.010 -1.129 1.00 0.00 H new ATOM 56 N GLY A 5 3.018 6.063 3.217 1.00 0.00 N ATOM 57 CA GLY A 5 2.761 6.594 4.582 1.00 0.00 C ATOM 58 C GLY A 5 1.331 6.226 4.969 1.00 0.00 C ATOM 59 O GLY A 5 0.976 6.178 6.130 1.00 0.00 O ATOM 0 H GLY A 5 2.897 5.055 3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.469 6.172 5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.895 7.676 4.602 1.00 0.00 H new ATOM 63 N LYS A 6 0.516 5.943 3.990 1.00 0.00 N ATOM 64 CA LYS A 6 -0.890 5.549 4.270 1.00 0.00 C ATOM 65 C LYS A 6 -0.911 4.081 4.678 1.00 0.00 C ATOM 66 O LYS A 6 0.033 3.363 4.434 1.00 0.00 O ATOM 67 CB LYS A 6 -1.623 5.754 2.944 1.00 0.00 C ATOM 68 CG LYS A 6 -3.132 5.648 3.159 1.00 0.00 C ATOM 69 CD LYS A 6 -3.642 6.919 3.840 1.00 0.00 C ATOM 70 CE LYS A 6 -4.812 6.573 4.763 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.931 6.216 3.848 1.00 0.00 N ATOM 0 H LYS A 6 0.768 5.969 3.002 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.351 6.124 5.073 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.374 6.731 2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.297 5.007 2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.637 5.507 2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.362 4.777 3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.839 7.384 4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.959 7.643 3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.562 5.743 5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.076 7.418 5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.826 6.214 4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.986 6.913 3.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.764 5.271 3.448 1.00 0.00 H new ATOM 85 N SER A 7 -1.963 3.629 5.298 1.00 0.00 N ATOM 86 CA SER A 7 -2.020 2.198 5.726 1.00 0.00 C ATOM 87 C SER A 7 -2.819 1.365 4.720 1.00 0.00 C ATOM 88 O SER A 7 -3.860 1.775 4.249 1.00 0.00 O ATOM 89 CB SER A 7 -2.725 2.220 7.081 1.00 0.00 C ATOM 90 OG SER A 7 -3.437 3.442 7.219 1.00 0.00 O ATOM 0 H SER A 7 -2.787 4.185 5.528 1.00 0.00 H new ATOM 0 HA SER A 7 -1.028 1.749 5.785 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.410 1.376 7.162 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.996 2.117 7.885 1.00 0.00 H new ATOM 0 HG SER A 7 -3.892 3.459 8.087 1.00 0.00 H new ATOM 96 N CYS A 8 -2.336 0.199 4.384 1.00 0.00 N ATOM 97 CA CYS A 8 -3.075 -0.656 3.402 1.00 0.00 C ATOM 98 C CYS A 8 -2.882 -2.138 3.732 1.00 0.00 C ATOM 99 O CYS A 8 -2.332 -2.491 4.757 1.00 0.00 O ATOM 100 CB CYS A 8 -2.445 -0.330 2.046 1.00 0.00 C ATOM 101 SG CYS A 8 -0.652 -0.345 2.218 1.00 0.00 S ATOM 0 H CYS A 8 -1.468 -0.199 4.742 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.148 -0.464 3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.758 -1.060 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.782 0.646 1.698 1.00 0.00 H new ATOM 106 N SER A 9 -3.329 -3.006 2.868 1.00 0.00 N ATOM 107 CA SER A 9 -3.175 -4.467 3.124 1.00 0.00 C ATOM 108 C SER A 9 -2.636 -5.163 1.872 1.00 0.00 C ATOM 109 O SER A 9 -2.230 -4.527 0.921 1.00 0.00 O ATOM 110 CB SER A 9 -4.582 -4.964 3.449 1.00 0.00 C ATOM 111 OG SER A 9 -5.528 -4.228 2.684 1.00 0.00 O ATOM 0 H SER A 9 -3.796 -2.767 1.993 1.00 0.00 H new ATOM 0 HA SER A 9 -2.475 -4.675 3.933 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.665 -6.028 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.786 -4.845 4.513 1.00 0.00 H new ATOM 0 HG SER A 9 -6.432 -4.545 2.889 1.00 0.00 H new ATOM 117 N ARG A 10 -2.652 -6.466 1.853 1.00 0.00 N ATOM 118 CA ARG A 10 -2.155 -7.198 0.654 1.00 0.00 C ATOM 119 C ARG A 10 -3.324 -7.483 -0.275 1.00 0.00 C ATOM 120 O ARG A 10 -3.381 -8.487 -0.955 1.00 0.00 O ATOM 121 CB ARG A 10 -1.544 -8.495 1.188 1.00 0.00 C ATOM 122 CG ARG A 10 -2.660 -9.453 1.609 1.00 0.00 C ATOM 123 CD ARG A 10 -2.696 -10.649 0.654 1.00 0.00 C ATOM 124 NE ARG A 10 -2.768 -11.846 1.538 1.00 0.00 N ATOM 125 CZ ARG A 10 -3.101 -13.007 1.042 1.00 0.00 C ATOM 126 NH1 ARG A 10 -4.004 -13.081 0.102 1.00 0.00 N ATOM 127 NH2 ARG A 10 -2.530 -14.094 1.485 1.00 0.00 N ATOM 0 H ARG A 10 -2.987 -7.056 2.615 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.419 -6.629 0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.923 -8.959 0.422 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.895 -8.281 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.494 -9.795 2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.620 -8.937 1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.558 -10.597 -0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.808 -10.677 0.023 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.557 -11.758 2.532 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.450 -12.232 -0.245 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.264 -13.988 -0.285 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.824 -14.036 2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.790 -15.001 1.098 1.00 0.00 H new ATOM 141 N ILE A 11 -4.254 -6.584 -0.294 1.00 0.00 N ATOM 142 CA ILE A 11 -5.452 -6.747 -1.166 1.00 0.00 C ATOM 143 C ILE A 11 -5.662 -5.491 -2.004 1.00 0.00 C ATOM 144 O ILE A 11 -5.863 -5.549 -3.201 1.00 0.00 O ATOM 145 CB ILE A 11 -6.618 -6.936 -0.200 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.427 -8.241 0.568 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.927 -6.986 -0.988 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.784 -8.028 2.041 1.00 0.00 C ATOM 0 H ILE A 11 -4.242 -5.729 0.262 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.350 -7.584 -1.857 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.654 -6.104 0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.056 -9.022 0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.395 -8.579 0.479 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.761 -7.121 -0.300 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.057 -6.053 -1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.897 -7.819 -1.690 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.647 -8.961 2.587 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.136 -7.261 2.465 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.824 -7.710 2.121 1.00 0.00 H new ATOM 160 N ALA A 12 -5.612 -4.354 -1.377 1.00 0.00 N ATOM 161 CA ALA A 12 -5.802 -3.080 -2.122 1.00 0.00 C ATOM 162 C ALA A 12 -4.507 -2.712 -2.846 1.00 0.00 C ATOM 163 O ALA A 12 -3.707 -1.939 -2.357 1.00 0.00 O ATOM 164 CB ALA A 12 -6.137 -2.039 -1.053 1.00 0.00 C ATOM 0 H ALA A 12 -5.447 -4.250 -0.376 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.587 -3.148 -2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.292 -1.069 -1.526 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.045 -2.336 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.313 -1.969 -0.342 1.00 0.00 H new ATOM 170 N TYR A 13 -4.289 -3.274 -4.003 1.00 0.00 N ATOM 171 CA TYR A 13 -3.045 -2.979 -4.757 1.00 0.00 C ATOM 172 C TYR A 13 -3.149 -1.638 -5.490 1.00 0.00 C ATOM 173 O TYR A 13 -2.744 -1.515 -6.629 1.00 0.00 O ATOM 174 CB TYR A 13 -2.910 -4.124 -5.759 1.00 0.00 C ATOM 175 CG TYR A 13 -2.620 -5.410 -5.022 1.00 0.00 C ATOM 176 CD1 TYR A 13 -1.491 -5.508 -4.198 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.478 -6.507 -5.167 1.00 0.00 C ATOM 178 CE1 TYR A 13 -1.223 -6.703 -3.517 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.210 -7.701 -4.487 1.00 0.00 C ATOM 180 CZ TYR A 13 -2.083 -7.799 -3.663 1.00 0.00 C ATOM 181 OH TYR A 13 -1.820 -8.976 -2.993 1.00 0.00 O ATOM 0 H TYR A 13 -4.925 -3.928 -4.459 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.182 -2.902 -4.096 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.828 -4.224 -6.338 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.109 -3.909 -6.466 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.828 -4.663 -4.088 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.347 -6.432 -5.804 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.354 -6.779 -2.880 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.873 -8.546 -4.598 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.454 -9.080 -2.253 1.00 0.00 H new ATOM 191 N ASN A 14 -3.671 -0.629 -4.850 1.00 0.00 N ATOM 192 CA ASN A 14 -3.774 0.697 -5.520 1.00 0.00 C ATOM 193 C ASN A 14 -2.886 1.704 -4.793 1.00 0.00 C ATOM 194 O ASN A 14 -3.282 2.818 -4.513 1.00 0.00 O ATOM 195 CB ASN A 14 -5.248 1.093 -5.419 1.00 0.00 C ATOM 196 CG ASN A 14 -5.668 1.150 -3.950 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.974 0.137 -3.354 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.696 2.302 -3.337 1.00 0.00 N ATOM 0 H ASN A 14 -4.029 -0.665 -3.896 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.446 0.668 -6.559 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.407 2.063 -5.890 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.865 0.373 -5.956 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.975 2.352 -2.357 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.439 3.153 -3.838 1.00 0.00 H new ATOM 205 N CYS A 15 -1.682 1.310 -4.487 1.00 0.00 N ATOM 206 CA CYS A 15 -0.749 2.228 -3.775 1.00 0.00 C ATOM 207 C CYS A 15 -0.055 3.160 -4.771 1.00 0.00 C ATOM 208 O CYS A 15 0.348 2.753 -5.843 1.00 0.00 O ATOM 209 CB CYS A 15 0.272 1.310 -3.101 1.00 0.00 C ATOM 210 SG CYS A 15 1.432 2.307 -2.134 1.00 0.00 S ATOM 0 H CYS A 15 -1.302 0.388 -4.700 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.266 2.863 -3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.237 0.595 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.810 0.733 -3.853 1.00 0.00 H new ATOM 215 N CYS A 16 0.086 4.411 -4.425 1.00 0.00 N ATOM 216 CA CYS A 16 0.748 5.370 -5.348 1.00 0.00 C ATOM 217 C CYS A 16 2.134 4.861 -5.753 1.00 0.00 C ATOM 218 O CYS A 16 2.691 5.279 -6.747 1.00 0.00 O ATOM 219 CB CYS A 16 0.863 6.667 -4.547 1.00 0.00 C ATOM 220 SG CYS A 16 -0.794 7.266 -4.129 1.00 0.00 S ATOM 0 H CYS A 16 -0.230 4.809 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 16 0.186 5.506 -6.272 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.440 6.496 -3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.398 7.419 -5.127 1.00 0.00 H new ATOM 225 N THR A 17 2.697 3.961 -4.992 1.00 0.00 N ATOM 226 CA THR A 17 4.047 3.430 -5.343 1.00 0.00 C ATOM 227 C THR A 17 3.914 2.079 -6.046 1.00 0.00 C ATOM 228 O THR A 17 4.868 1.541 -6.576 1.00 0.00 O ATOM 229 CB THR A 17 4.776 3.274 -4.006 1.00 0.00 C ATOM 230 OG1 THR A 17 6.167 3.121 -4.244 1.00 0.00 O ATOM 231 CG2 THR A 17 4.241 2.043 -3.269 1.00 0.00 C ATOM 0 H THR A 17 2.283 3.571 -4.145 1.00 0.00 H new ATOM 0 HA THR A 17 4.587 4.090 -6.022 1.00 0.00 H new ATOM 0 HB THR A 17 4.607 4.160 -3.394 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.636 3.022 -3.389 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.761 1.934 -2.317 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.173 2.164 -3.087 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.407 1.154 -3.877 1.00 0.00 H new ATOM 239 N GLY A 18 2.737 1.528 -6.048 1.00 0.00 N ATOM 240 CA GLY A 18 2.525 0.208 -6.708 1.00 0.00 C ATOM 241 C GLY A 18 2.208 -0.837 -5.640 1.00 0.00 C ATOM 242 O GLY A 18 1.097 -0.931 -5.160 1.00 0.00 O ATOM 0 H GLY A 18 1.906 1.935 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.707 0.273 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.416 -0.082 -7.265 1.00 0.00 H new ATOM 246 N SER A 19 3.181 -1.615 -5.250 1.00 0.00 N ATOM 247 CA SER A 19 2.929 -2.639 -4.200 1.00 0.00 C ATOM 248 C SER A 19 2.954 -1.968 -2.828 1.00 0.00 C ATOM 249 O SER A 19 3.912 -1.317 -2.463 1.00 0.00 O ATOM 250 CB SER A 19 4.073 -3.647 -4.324 1.00 0.00 C ATOM 251 OG SER A 19 4.830 -3.366 -5.494 1.00 0.00 O ATOM 0 H SER A 19 4.134 -1.585 -5.612 1.00 0.00 H new ATOM 0 HA SER A 19 1.960 -3.125 -4.316 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.713 -3.596 -3.443 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.675 -4.661 -4.371 1.00 0.00 H new ATOM 0 HG SER A 19 5.564 -4.011 -5.572 1.00 0.00 H new ATOM 257 N CYS A 20 1.904 -2.102 -2.068 1.00 0.00 N ATOM 258 CA CYS A 20 1.867 -1.459 -0.743 1.00 0.00 C ATOM 259 C CYS A 20 2.659 -2.276 0.282 1.00 0.00 C ATOM 260 O CYS A 20 2.665 -3.491 0.251 1.00 0.00 O ATOM 261 CB CYS A 20 0.395 -1.424 -0.378 1.00 0.00 C ATOM 262 SG CYS A 20 0.009 0.163 0.387 1.00 0.00 S ATOM 0 H CYS A 20 1.070 -2.634 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 20 2.316 -0.466 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.216 -1.570 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.159 -2.238 0.307 1.00 0.00 H new ATOM 267 N ARG A 21 3.326 -1.617 1.191 1.00 0.00 N ATOM 268 CA ARG A 21 4.114 -2.351 2.219 1.00 0.00 C ATOM 269 C ARG A 21 3.179 -3.171 3.108 1.00 0.00 C ATOM 270 O ARG A 21 1.974 -3.016 3.067 1.00 0.00 O ATOM 271 CB ARG A 21 4.814 -1.265 3.036 1.00 0.00 C ATOM 272 CG ARG A 21 6.153 -1.797 3.551 1.00 0.00 C ATOM 273 CD ARG A 21 5.979 -2.314 4.981 1.00 0.00 C ATOM 274 NE ARG A 21 6.919 -3.465 5.092 1.00 0.00 N ATOM 275 CZ ARG A 21 7.619 -3.632 6.181 1.00 0.00 C ATOM 276 NH1 ARG A 21 7.062 -3.456 7.347 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.875 -3.978 6.103 1.00 0.00 N ATOM 0 H ARG A 21 3.358 -0.600 1.265 1.00 0.00 H new ATOM 0 HA ARG A 21 4.826 -3.047 1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.975 -0.379 2.421 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.185 -0.962 3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.512 -2.598 2.904 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.904 -1.007 3.527 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.214 -1.540 5.712 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.951 -2.625 5.166 1.00 0.00 H new ATOM 0 HE ARG A 21 7.015 -4.122 4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.080 -3.188 7.408 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.609 -3.586 8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.310 -4.118 5.191 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.422 -4.108 6.954 1.00 0.00 H new ATOM 291 N SER A 22 3.724 -4.043 3.908 1.00 0.00 N ATOM 292 CA SER A 22 2.882 -4.884 4.798 1.00 0.00 C ATOM 293 C SER A 22 2.176 -4.025 5.851 1.00 0.00 C ATOM 294 O SER A 22 2.284 -4.267 7.036 1.00 0.00 O ATOM 295 CB SER A 22 3.858 -5.850 5.465 1.00 0.00 C ATOM 296 OG SER A 22 3.522 -7.183 5.104 1.00 0.00 O ATOM 0 H SER A 22 4.727 -4.210 3.983 1.00 0.00 H new ATOM 0 HA SER A 22 2.099 -5.403 4.245 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.879 -5.624 5.157 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.819 -5.734 6.548 1.00 0.00 H new ATOM 0 HG SER A 22 4.148 -7.805 5.530 1.00 0.00 H new ATOM 302 N GLY A 23 1.449 -3.030 5.428 1.00 0.00 N ATOM 303 CA GLY A 23 0.732 -2.167 6.405 1.00 0.00 C ATOM 304 C GLY A 23 0.746 -0.712 5.933 1.00 0.00 C ATOM 305 O GLY A 23 0.088 0.135 6.502 1.00 0.00 O ATOM 0 H GLY A 23 1.320 -2.777 4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.296 -2.510 6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.204 -2.244 7.384 1.00 0.00 H new ATOM 309 N LYS A 24 1.480 -0.406 4.896 1.00 0.00 N ATOM 310 CA LYS A 24 1.508 1.005 4.418 1.00 0.00 C ATOM 311 C LYS A 24 1.858 1.088 2.937 1.00 0.00 C ATOM 312 O LYS A 24 1.999 0.097 2.255 1.00 0.00 O ATOM 313 CB LYS A 24 2.589 1.700 5.234 1.00 0.00 C ATOM 314 CG LYS A 24 1.971 2.844 6.038 1.00 0.00 C ATOM 315 CD LYS A 24 2.810 3.102 7.291 1.00 0.00 C ATOM 316 CE LYS A 24 2.217 2.328 8.470 1.00 0.00 C ATOM 317 NZ LYS A 24 3.264 2.378 9.528 1.00 0.00 N ATOM 0 H LYS A 24 2.054 -1.062 4.366 1.00 0.00 H new ATOM 0 HA LYS A 24 0.529 1.468 4.540 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.066 0.987 5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.366 2.085 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.923 3.746 5.428 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.948 2.594 6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.841 2.793 7.121 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.830 4.168 7.515 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.287 2.782 8.813 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.986 1.300 8.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.931 1.868 10.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.135 1.933 9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.458 3.369 9.778 1.00 0.00 H new ATOM 331 N CYS A 25 2.007 2.283 2.448 1.00 0.00 N ATOM 332 CA CYS A 25 2.344 2.473 1.010 1.00 0.00 C ATOM 333 C CYS A 25 3.831 2.785 0.840 1.00 0.00 C ATOM 334 O CYS A 25 4.381 2.410 -0.183 1.00 0.00 O ATOM 335 CB CYS A 25 1.489 3.652 0.572 1.00 0.00 C ATOM 336 SG CYS A 25 0.293 3.107 -0.671 1.00 0.00 S ATOM 337 OXT CYS A 25 4.394 3.394 1.733 1.00 0.00 O ATOM 0 H CYS A 25 1.909 3.145 2.985 1.00 0.00 H new ATOM 0 HA CYS A 25 2.151 1.580 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.968 4.075 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.121 4.440 0.162 1.00 0.00 H new