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 Single : A 1 CYS N :NH3+ -143:sc= 0.921 (180deg=0.604) USER MOD Single : A 2 LYS NZ :NH3+ -152:sc= -0.0143 (180deg=-0.312) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 6 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00497) USER MOD Single : A 7 SER OG : rot 26:sc= 0.264 USER MOD Single : A 9 SER OG : rot 180:sc= -1.09! USER MOD Single : A 13 TYR OH : rot 129:sc= 1.11 USER MOD Single : A 14 ASN : amide:sc= -6.15! C(o=-6.2!,f=-3.2!) USER MOD Single : A 17 THR OG1 : rot 108:sc= -3.2! USER MOD Single : A 19 SER OG : rot 180:sc= 0.0779 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 -4.845 6.860 -5.591 1.00 0.00 N ATOM 2 CA CYS A 1 -3.974 5.871 -4.889 1.00 0.00 C ATOM 3 C CYS A 1 -3.878 6.202 -3.401 1.00 0.00 C ATOM 4 O CYS A 1 -4.378 7.210 -2.940 1.00 0.00 O ATOM 5 CB CYS A 1 -2.595 5.998 -5.542 1.00 0.00 C ATOM 6 SG CYS A 1 -2.183 7.747 -5.781 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.400 6.375 -6.325 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.490 7.303 -4.906 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.253 7.592 -6.032 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.374 4.860 -4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.841 5.520 -4.916 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.588 5.480 -6.501 1.00 0.00 H new ATOM 13 N LYS A 2 -3.228 5.361 -2.649 1.00 0.00 N ATOM 14 CA LYS A 2 -3.083 5.623 -1.190 1.00 0.00 C ATOM 15 C LYS A 2 -2.022 6.703 -0.967 1.00 0.00 C ATOM 16 O LYS A 2 -2.317 7.818 -0.585 1.00 0.00 O ATOM 17 CB LYS A 2 -2.629 4.291 -0.588 1.00 0.00 C ATOM 18 CG LYS A 2 -3.832 3.562 0.017 1.00 0.00 C ATOM 19 CD LYS A 2 -4.273 2.434 -0.918 1.00 0.00 C ATOM 20 CE LYS A 2 -5.659 2.751 -1.482 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.595 2.581 -0.336 1.00 0.00 N ATOM 0 H LYS A 2 -2.790 4.502 -2.981 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.008 5.976 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.166 3.673 -1.357 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.874 4.466 0.179 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.570 3.156 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.653 4.261 0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.556 2.319 -1.731 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.296 1.488 -0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.701 3.766 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.914 2.079 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.534 2.311 -0.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.238 1.837 0.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.668 3.476 0.188 1.00 0.00 H new ATOM 35 N GLY A 3 -0.787 6.369 -1.207 1.00 0.00 N ATOM 36 CA GLY A 3 0.315 7.355 -1.019 1.00 0.00 C ATOM 37 C GLY A 3 1.292 6.813 0.021 1.00 0.00 C ATOM 38 O GLY A 3 0.905 6.485 1.123 1.00 0.00 O ATOM 0 H GLY A 3 -0.489 5.448 -1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.829 7.530 -1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.089 8.314 -0.693 1.00 0.00 H new ATOM 42 N THR A 4 2.552 6.709 -0.316 1.00 0.00 N ATOM 43 CA THR A 4 3.541 6.183 0.665 1.00 0.00 C ATOM 44 C THR A 4 3.254 6.768 2.046 1.00 0.00 C ATOM 45 O THR A 4 3.252 7.968 2.238 1.00 0.00 O ATOM 46 CB THR A 4 4.906 6.626 0.141 1.00 0.00 C ATOM 47 OG1 THR A 4 4.735 7.485 -0.979 1.00 0.00 O ATOM 48 CG2 THR A 4 5.702 5.389 -0.278 1.00 0.00 C ATOM 0 H THR A 4 2.935 6.965 -1.226 1.00 0.00 H new ATOM 0 HA THR A 4 3.497 5.099 0.768 1.00 0.00 H new ATOM 0 HB THR A 4 5.443 7.164 0.923 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.612 7.768 -1.311 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.678 5.695 -0.654 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.833 4.732 0.582 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.162 4.857 -1.061 1.00 0.00 H new ATOM 56 N GLY A 5 2.974 5.928 3.001 1.00 0.00 N ATOM 57 CA GLY A 5 2.641 6.426 4.363 1.00 0.00 C ATOM 58 C GLY A 5 1.201 6.019 4.668 1.00 0.00 C ATOM 59 O GLY A 5 0.786 5.947 5.808 1.00 0.00 O ATOM 0 H GLY A 5 2.961 4.913 2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.322 6.004 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.750 7.509 4.411 1.00 0.00 H new ATOM 63 N LYS A 6 0.442 5.733 3.640 1.00 0.00 N ATOM 64 CA LYS A 6 -0.970 5.304 3.837 1.00 0.00 C ATOM 65 C LYS A 6 -0.985 3.832 4.232 1.00 0.00 C ATOM 66 O LYS A 6 -0.151 3.066 3.797 1.00 0.00 O ATOM 67 CB LYS A 6 -1.637 5.494 2.474 1.00 0.00 C ATOM 68 CG LYS A 6 -2.433 6.797 2.464 1.00 0.00 C ATOM 69 CD LYS A 6 -3.877 6.515 2.885 1.00 0.00 C ATOM 70 CE LYS A 6 -4.396 7.670 3.744 1.00 0.00 C ATOM 71 NZ LYS A 6 -4.132 7.249 5.147 1.00 0.00 N ATOM 0 H LYS A 6 0.745 5.780 2.667 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.482 5.868 4.616 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.881 5.513 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.297 4.653 2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.979 7.518 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.413 7.240 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.506 6.393 2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.928 5.581 3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.882 8.601 3.507 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.459 7.841 3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.491 7.974 5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.612 6.346 5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.108 7.133 5.288 1.00 0.00 H new ATOM 85 N SER A 7 -1.914 3.429 5.053 1.00 0.00 N ATOM 86 CA SER A 7 -1.959 2.000 5.475 1.00 0.00 C ATOM 87 C SER A 7 -2.779 1.165 4.487 1.00 0.00 C ATOM 88 O SER A 7 -3.882 1.522 4.128 1.00 0.00 O ATOM 89 CB SER A 7 -2.629 2.013 6.847 1.00 0.00 C ATOM 90 OG SER A 7 -3.854 2.730 6.764 1.00 0.00 O ATOM 0 H SER A 7 -2.642 4.024 5.449 1.00 0.00 H new ATOM 0 HA SER A 7 -0.964 1.555 5.506 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.813 0.993 7.184 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.971 2.478 7.581 1.00 0.00 H new ATOM 0 HG SER A 7 -4.192 2.696 5.845 1.00 0.00 H new ATOM 96 N CYS A 8 -2.254 0.049 4.050 1.00 0.00 N ATOM 97 CA CYS A 8 -3.023 -0.806 3.093 1.00 0.00 C ATOM 98 C CYS A 8 -2.696 -2.285 3.316 1.00 0.00 C ATOM 99 O CYS A 8 -1.737 -2.629 3.978 1.00 0.00 O ATOM 100 CB CYS A 8 -2.597 -0.363 1.689 1.00 0.00 C ATOM 101 SG CYS A 8 -0.807 -0.097 1.633 1.00 0.00 S ATOM 0 H CYS A 8 -1.334 -0.306 4.311 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.098 -0.693 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.882 -1.120 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.117 0.555 1.416 1.00 0.00 H new ATOM 106 N SER A 9 -3.495 -3.162 2.772 1.00 0.00 N ATOM 107 CA SER A 9 -3.244 -4.622 2.953 1.00 0.00 C ATOM 108 C SER A 9 -2.837 -5.262 1.625 1.00 0.00 C ATOM 109 O SER A 9 -2.526 -4.589 0.664 1.00 0.00 O ATOM 110 CB SER A 9 -4.577 -5.191 3.443 1.00 0.00 C ATOM 111 OG SER A 9 -5.063 -6.143 2.504 1.00 0.00 O ATOM 0 H SER A 9 -4.313 -2.931 2.208 1.00 0.00 H new ATOM 0 HA SER A 9 -2.433 -4.819 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.447 -5.660 4.418 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.302 -4.387 3.570 1.00 0.00 H new ATOM 0 HG SER A 9 -5.916 -6.508 2.820 1.00 0.00 H new ATOM 117 N ARG A 10 -2.857 -6.562 1.562 1.00 0.00 N ATOM 118 CA ARG A 10 -2.483 -7.257 0.297 1.00 0.00 C ATOM 119 C ARG A 10 -3.731 -7.496 -0.537 1.00 0.00 C ATOM 120 O ARG A 10 -3.852 -8.469 -1.255 1.00 0.00 O ATOM 121 CB ARG A 10 -1.847 -8.578 0.727 1.00 0.00 C ATOM 122 CG ARG A 10 -2.777 -9.301 1.704 1.00 0.00 C ATOM 123 CD ARG A 10 -2.449 -10.797 1.709 1.00 0.00 C ATOM 124 NE ARG A 10 -1.751 -11.033 3.003 1.00 0.00 N ATOM 125 CZ ARG A 10 -0.646 -11.728 3.030 1.00 0.00 C ATOM 126 NH1 ARG A 10 0.262 -11.543 2.113 1.00 0.00 N ATOM 127 NH2 ARG A 10 -0.449 -12.609 3.974 1.00 0.00 N ATOM 0 H ARG A 10 -3.117 -7.177 2.333 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.794 -6.673 -0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.661 -9.205 -0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.882 -8.392 1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.660 -8.889 2.706 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.817 -9.147 1.415 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.354 -11.400 1.633 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.815 -11.065 0.864 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.136 -10.652 3.867 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.109 -10.856 1.375 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.125 -12.086 2.133 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.159 -12.755 4.692 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.415 -13.151 3.994 1.00 0.00 H new ATOM 141 N ILE A 11 -4.651 -6.593 -0.441 1.00 0.00 N ATOM 142 CA ILE A 11 -5.915 -6.714 -1.223 1.00 0.00 C ATOM 143 C ILE A 11 -6.151 -5.433 -2.022 1.00 0.00 C ATOM 144 O ILE A 11 -6.351 -5.462 -3.220 1.00 0.00 O ATOM 145 CB ILE A 11 -7.016 -6.913 -0.180 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.967 -8.353 0.338 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.378 -6.646 -0.823 1.00 0.00 C ATOM 148 CD1 ILE A 11 -8.248 -8.666 1.114 1.00 0.00 C ATOM 0 H ILE A 11 -4.588 -5.764 0.150 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.887 -7.538 -1.936 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.865 -6.222 0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.857 -9.046 -0.496 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.098 -8.489 0.982 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.164 -6.787 -0.082 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.410 -5.622 -1.195 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.531 -7.338 -1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.210 -9.692 1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.339 -7.982 1.958 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.110 -8.548 0.457 1.00 0.00 H new ATOM 160 N ALA A 12 -6.116 -4.311 -1.365 1.00 0.00 N ATOM 161 CA ALA A 12 -6.325 -3.020 -2.080 1.00 0.00 C ATOM 162 C ALA A 12 -5.026 -2.613 -2.781 1.00 0.00 C ATOM 163 O ALA A 12 -4.246 -1.836 -2.266 1.00 0.00 O ATOM 164 CB ALA A 12 -6.687 -2.013 -0.986 1.00 0.00 C ATOM 0 H ALA A 12 -5.952 -4.229 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.102 -3.080 -2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.857 -1.034 -1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.593 -2.340 -0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.870 -1.946 -0.268 1.00 0.00 H new ATOM 170 N TYR A 13 -4.781 -3.148 -3.946 1.00 0.00 N ATOM 171 CA TYR A 13 -3.531 -2.817 -4.673 1.00 0.00 C ATOM 172 C TYR A 13 -3.646 -1.460 -5.367 1.00 0.00 C ATOM 173 O TYR A 13 -3.375 -1.328 -6.545 1.00 0.00 O ATOM 174 CB TYR A 13 -3.368 -3.937 -5.703 1.00 0.00 C ATOM 175 CG TYR A 13 -3.053 -5.233 -4.993 1.00 0.00 C ATOM 176 CD1 TYR A 13 -1.808 -5.409 -4.377 1.00 0.00 C ATOM 177 CD2 TYR A 13 -4.005 -6.259 -4.953 1.00 0.00 C ATOM 178 CE1 TYR A 13 -1.515 -6.610 -3.720 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.711 -7.460 -4.297 1.00 0.00 C ATOM 180 CZ TYR A 13 -2.467 -7.636 -3.681 1.00 0.00 C ATOM 181 OH TYR A 13 -2.178 -8.821 -3.034 1.00 0.00 O ATOM 0 H TYR A 13 -5.399 -3.803 -4.425 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.675 -2.746 -4.001 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.282 -4.043 -6.288 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.569 -3.689 -6.402 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.073 -4.618 -4.409 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.965 -6.124 -5.428 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.555 -6.745 -3.244 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.445 -8.252 -4.266 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.902 -9.038 -2.410 1.00 0.00 H new ATOM 191 N ASN A 14 -4.028 -0.444 -4.644 1.00 0.00 N ATOM 192 CA ASN A 14 -4.139 0.905 -5.262 1.00 0.00 C ATOM 193 C ASN A 14 -3.127 1.842 -4.604 1.00 0.00 C ATOM 194 O ASN A 14 -3.437 2.954 -4.226 1.00 0.00 O ATOM 195 CB ASN A 14 -5.572 1.363 -4.982 1.00 0.00 C ATOM 196 CG ASN A 14 -5.730 2.829 -5.394 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.480 3.182 -6.529 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.140 3.703 -4.516 1.00 0.00 N ATOM 0 H ASN A 14 -4.268 -0.490 -3.654 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.931 0.899 -6.332 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.278 0.741 -5.533 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.802 1.245 -3.923 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.250 4.681 -4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.350 3.408 -3.563 1.00 0.00 H new ATOM 205 N CYS A 15 -1.916 1.383 -4.462 1.00 0.00 N ATOM 206 CA CYS A 15 -0.863 2.220 -3.821 1.00 0.00 C ATOM 207 C CYS A 15 -0.142 3.077 -4.865 1.00 0.00 C ATOM 208 O CYS A 15 0.298 2.590 -5.887 1.00 0.00 O ATOM 209 CB CYS A 15 0.107 1.219 -3.196 1.00 0.00 C ATOM 210 SG CYS A 15 1.315 2.104 -2.183 1.00 0.00 S ATOM 0 H CYS A 15 -1.608 0.459 -4.764 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.281 2.908 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.439 0.500 -2.585 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.616 0.653 -3.976 1.00 0.00 H new ATOM 215 N CYS A 16 -0.018 4.350 -4.610 1.00 0.00 N ATOM 216 CA CYS A 16 0.669 5.243 -5.575 1.00 0.00 C ATOM 217 C CYS A 16 2.150 4.864 -5.696 1.00 0.00 C ATOM 218 O CYS A 16 2.851 5.334 -6.570 1.00 0.00 O ATOM 219 CB CYS A 16 0.521 6.645 -4.986 1.00 0.00 C ATOM 220 SG CYS A 16 -0.212 7.742 -6.225 1.00 0.00 S ATOM 0 H CYS A 16 -0.366 4.810 -3.769 1.00 0.00 H new ATOM 0 HA CYS A 16 0.244 5.171 -6.576 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.107 6.613 -4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.494 7.026 -4.677 1.00 0.00 H new ATOM 225 N THR A 17 2.631 4.017 -4.825 1.00 0.00 N ATOM 226 CA THR A 17 4.065 3.614 -4.897 1.00 0.00 C ATOM 227 C THR A 17 4.193 2.254 -5.581 1.00 0.00 C ATOM 228 O THR A 17 5.275 1.810 -5.913 1.00 0.00 O ATOM 229 CB THR A 17 4.533 3.534 -3.443 1.00 0.00 C ATOM 230 OG1 THR A 17 4.379 4.804 -2.826 1.00 0.00 O ATOM 231 CG2 THR A 17 6.005 3.118 -3.401 1.00 0.00 C ATOM 0 H THR A 17 2.095 3.589 -4.070 1.00 0.00 H new ATOM 0 HA THR A 17 4.664 4.318 -5.474 1.00 0.00 H new ATOM 0 HB THR A 17 3.934 2.796 -2.909 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.633 4.771 -2.191 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.338 3.061 -2.365 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.121 2.142 -3.873 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.606 3.854 -3.935 1.00 0.00 H new ATOM 239 N GLY A 18 3.095 1.593 -5.796 1.00 0.00 N ATOM 240 CA GLY A 18 3.142 0.260 -6.462 1.00 0.00 C ATOM 241 C GLY A 18 2.758 -0.833 -5.463 1.00 0.00 C ATOM 242 O GLY A 18 1.605 -1.190 -5.332 1.00 0.00 O ATOM 0 H GLY A 18 2.162 1.917 -5.540 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.460 0.244 -7.312 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.143 0.073 -6.852 1.00 0.00 H new ATOM 246 N SER A 19 3.718 -1.372 -4.760 1.00 0.00 N ATOM 247 CA SER A 19 3.406 -2.447 -3.774 1.00 0.00 C ATOM 248 C SER A 19 3.136 -1.845 -2.393 1.00 0.00 C ATOM 249 O SER A 19 3.804 -0.926 -1.964 1.00 0.00 O ATOM 250 CB SER A 19 4.655 -3.333 -3.735 1.00 0.00 C ATOM 251 OG SER A 19 5.613 -2.849 -4.669 1.00 0.00 O ATOM 0 H SER A 19 4.703 -1.115 -4.826 1.00 0.00 H new ATOM 0 HA SER A 19 2.515 -3.009 -4.054 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.080 -3.336 -2.731 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.390 -4.363 -3.972 1.00 0.00 H new ATOM 0 HG SER A 19 6.412 -3.416 -4.642 1.00 0.00 H new ATOM 257 N CYS A 20 2.157 -2.356 -1.697 1.00 0.00 N ATOM 258 CA CYS A 20 1.835 -1.820 -0.352 1.00 0.00 C ATOM 259 C CYS A 20 2.805 -2.377 0.694 1.00 0.00 C ATOM 260 O CYS A 20 2.905 -3.572 0.887 1.00 0.00 O ATOM 261 CB CYS A 20 0.413 -2.285 -0.075 1.00 0.00 C ATOM 262 SG CYS A 20 -0.018 -1.958 1.655 1.00 0.00 S ATOM 0 H CYS A 20 1.565 -3.126 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 20 1.924 -0.734 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.283 -1.768 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.322 -3.350 -0.286 1.00 0.00 H new ATOM 267 N ARG A 21 3.520 -1.520 1.372 1.00 0.00 N ATOM 268 CA ARG A 21 4.481 -1.998 2.405 1.00 0.00 C ATOM 269 C ARG A 21 3.772 -2.940 3.381 1.00 0.00 C ATOM 270 O ARG A 21 2.593 -3.201 3.252 1.00 0.00 O ATOM 271 CB ARG A 21 4.949 -0.735 3.125 1.00 0.00 C ATOM 272 CG ARG A 21 5.991 -0.015 2.267 1.00 0.00 C ATOM 273 CD ARG A 21 6.500 1.221 3.011 1.00 0.00 C ATOM 274 NE ARG A 21 7.801 0.802 3.600 1.00 0.00 N ATOM 275 CZ ARG A 21 8.435 1.601 4.412 1.00 0.00 C ATOM 276 NH1 ARG A 21 8.742 2.811 4.030 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.762 1.191 5.607 1.00 0.00 N ATOM 0 H ARG A 21 3.479 -0.508 1.254 1.00 0.00 H new ATOM 0 HA ARG A 21 5.315 -2.551 1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.101 -0.077 3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.376 -0.993 4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.821 -0.686 2.045 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.553 0.277 1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.626 2.066 2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.798 1.534 3.784 1.00 0.00 H new ATOM 0 HE ARG A 21 8.196 -0.109 3.369 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.486 3.131 3.096 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.238 3.436 4.665 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.522 0.246 5.905 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.258 1.816 6.243 1.00 0.00 H new ATOM 291 N SER A 22 4.479 -3.449 4.354 1.00 0.00 N ATOM 292 CA SER A 22 3.860 -4.374 5.340 1.00 0.00 C ATOM 293 C SER A 22 2.792 -3.652 6.165 1.00 0.00 C ATOM 294 O SER A 22 2.843 -3.623 7.380 1.00 0.00 O ATOM 295 CB SER A 22 5.013 -4.823 6.236 1.00 0.00 C ATOM 296 OG SER A 22 4.939 -6.230 6.427 1.00 0.00 O ATOM 0 H SER A 22 5.470 -3.260 4.507 1.00 0.00 H new ATOM 0 HA SER A 22 3.363 -5.214 4.854 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.967 -4.556 5.782 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.963 -4.311 7.197 1.00 0.00 H new ATOM 0 HG SER A 22 5.678 -6.522 7.000 1.00 0.00 H new ATOM 302 N GLY A 23 1.823 -3.074 5.515 1.00 0.00 N ATOM 303 CA GLY A 23 0.749 -2.357 6.252 1.00 0.00 C ATOM 304 C GLY A 23 0.706 -0.897 5.805 1.00 0.00 C ATOM 305 O GLY A 23 -0.054 -0.105 6.325 1.00 0.00 O ATOM 0 H GLY A 23 1.729 -3.068 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.214 -2.833 6.066 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.930 -2.414 7.325 1.00 0.00 H new ATOM 309 N LYS A 24 1.504 -0.527 4.837 1.00 0.00 N ATOM 310 CA LYS A 24 1.483 0.890 4.375 1.00 0.00 C ATOM 311 C LYS A 24 1.818 0.986 2.889 1.00 0.00 C ATOM 312 O LYS A 24 1.843 0.005 2.178 1.00 0.00 O ATOM 313 CB LYS A 24 2.548 1.614 5.196 1.00 0.00 C ATOM 314 CG LYS A 24 1.895 2.732 6.012 1.00 0.00 C ATOM 315 CD LYS A 24 2.495 2.752 7.420 1.00 0.00 C ATOM 316 CE LYS A 24 1.374 2.624 8.455 1.00 0.00 C ATOM 317 NZ LYS A 24 1.816 1.531 9.364 1.00 0.00 N ATOM 0 H LYS A 24 2.162 -1.138 4.352 1.00 0.00 H new ATOM 0 HA LYS A 24 0.494 1.329 4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.050 0.911 5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.310 2.029 4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.053 3.694 5.524 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.818 2.576 6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.206 1.934 7.535 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.047 3.679 7.579 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.231 3.557 9.000 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.423 2.383 7.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.099 1.383 10.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.938 0.654 8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.720 1.792 9.807 1.00 0.00 H new ATOM 331 N CYS A 25 2.079 2.174 2.423 1.00 0.00 N ATOM 332 CA CYS A 25 2.412 2.361 0.982 1.00 0.00 C ATOM 333 C CYS A 25 3.873 2.785 0.816 1.00 0.00 C ATOM 334 O CYS A 25 4.435 3.292 1.773 1.00 0.00 O ATOM 335 CB CYS A 25 1.477 3.460 0.508 1.00 0.00 C ATOM 336 SG CYS A 25 0.239 2.759 -0.607 1.00 0.00 S ATOM 337 OXT CYS A 25 4.405 2.597 -0.266 1.00 0.00 O ATOM 0 H CYS A 25 2.076 3.029 2.980 1.00 0.00 H new ATOM 0 HA CYS A 25 2.291 1.442 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.989 3.930 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.043 4.238 -0.003 1.00 0.00 H new