USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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+ -150:sc= 1.12 (180deg=0.343) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.0996 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= -0.0544 (180deg=-0.401) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.602 -9.006 4.542 1.00 0.00 N ATOM 2 CA CYS A 1 -1.535 -7.820 3.637 1.00 0.00 C ATOM 3 C CYS A 1 -2.121 -8.165 2.278 1.00 0.00 C ATOM 4 O CYS A 1 -2.702 -9.211 2.073 1.00 0.00 O ATOM 5 CB CYS A 1 -0.090 -7.374 3.414 1.00 0.00 C ATOM 6 SG CYS A 1 1.067 -8.719 3.784 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.698 -8.686 5.527 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.423 -9.591 4.287 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.732 -9.568 4.443 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.100 -7.019 4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.040 -7.051 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.131 -6.514 4.047 1.00 0.00 H new ATOM 13 N LYS A 2 -1.945 -7.280 1.344 1.00 0.00 N ATOM 14 CA LYS A 2 -2.451 -7.511 -0.026 1.00 0.00 C ATOM 15 C LYS A 2 -1.343 -7.148 -1.004 1.00 0.00 C ATOM 16 O LYS A 2 -0.174 -7.160 -0.674 1.00 0.00 O ATOM 17 CB LYS A 2 -3.676 -6.627 -0.277 1.00 0.00 C ATOM 18 CG LYS A 2 -4.489 -6.499 1.013 1.00 0.00 C ATOM 19 CD LYS A 2 -5.917 -6.062 0.680 1.00 0.00 C ATOM 20 CE LYS A 2 -6.449 -5.164 1.800 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.771 -4.601 1.408 1.00 0.00 N ATOM 0 H LYS A 2 -1.463 -6.391 1.477 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.741 -8.554 -0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.362 -5.641 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.292 -7.058 -1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.504 -7.452 1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.022 -5.773 1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.933 -5.526 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.558 -6.936 0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.546 -5.736 2.723 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.744 -4.357 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.129 -3.992 2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.666 -4.041 0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.443 -5.377 1.241 1.00 0.00 H new ATOM 35 N GLY A 3 -1.705 -6.826 -2.197 1.00 0.00 N ATOM 36 CA GLY A 3 -0.691 -6.454 -3.214 1.00 0.00 C ATOM 37 C GLY A 3 -1.172 -5.227 -3.986 1.00 0.00 C ATOM 38 O GLY A 3 -1.594 -4.242 -3.418 1.00 0.00 O ATOM 0 H GLY A 3 -2.671 -6.802 -2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.263 -6.242 -2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.525 -7.286 -3.899 1.00 0.00 H new ATOM 42 N LYS A 4 -1.110 -5.282 -5.281 1.00 0.00 N ATOM 43 CA LYS A 4 -1.553 -4.125 -6.094 1.00 0.00 C ATOM 44 C LYS A 4 -3.074 -4.002 -6.031 1.00 0.00 C ATOM 45 O LYS A 4 -3.787 -4.985 -5.985 1.00 0.00 O ATOM 46 CB LYS A 4 -1.110 -4.316 -7.548 1.00 0.00 C ATOM 47 CG LYS A 4 -0.116 -3.214 -7.928 1.00 0.00 C ATOM 48 CD LYS A 4 1.206 -3.844 -8.372 1.00 0.00 C ATOM 49 CE LYS A 4 2.202 -2.737 -8.726 1.00 0.00 C ATOM 50 NZ LYS A 4 3.583 -3.180 -8.383 1.00 0.00 N ATOM 0 H LYS A 4 -0.770 -6.082 -5.814 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.103 -3.215 -5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.649 -5.296 -7.673 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.975 -4.284 -8.210 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.526 -2.602 -8.731 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.052 -2.553 -7.078 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.609 -4.470 -7.576 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.042 -4.491 -9.234 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.138 -2.502 -9.788 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.956 -1.825 -8.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.259 -2.427 -8.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.640 -3.383 -7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.816 -4.039 -8.921 1.00 0.00 H new ATOM 64 N GLY A 5 -3.575 -2.799 -6.027 1.00 0.00 N ATOM 65 CA GLY A 5 -5.050 -2.606 -5.963 1.00 0.00 C ATOM 66 C GLY A 5 -5.491 -2.493 -4.503 1.00 0.00 C ATOM 67 O GLY A 5 -6.641 -2.234 -4.212 1.00 0.00 O ATOM 0 H GLY A 5 -3.026 -1.940 -6.065 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.333 -1.706 -6.509 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.557 -3.443 -6.443 1.00 0.00 H new ATOM 71 N ALA A 6 -4.587 -2.676 -3.579 1.00 0.00 N ATOM 72 CA ALA A 6 -4.965 -2.567 -2.143 1.00 0.00 C ATOM 73 C ALA A 6 -4.774 -1.126 -1.678 1.00 0.00 C ATOM 74 O ALA A 6 -3.728 -0.535 -1.862 1.00 0.00 O ATOM 75 CB ALA A 6 -4.086 -3.486 -1.299 1.00 0.00 C ATOM 0 H ALA A 6 -3.607 -2.895 -3.756 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.008 -2.861 -2.026 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.370 -3.399 -0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.218 -4.517 -1.626 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.041 -3.199 -1.417 1.00 0.00 H new ATOM 81 N LYS A 7 -5.771 -0.560 -1.069 1.00 0.00 N ATOM 82 CA LYS A 7 -5.644 0.842 -0.584 1.00 0.00 C ATOM 83 C LYS A 7 -4.762 0.858 0.663 1.00 0.00 C ATOM 84 O LYS A 7 -5.109 0.303 1.686 1.00 0.00 O ATOM 85 CB LYS A 7 -7.028 1.400 -0.245 1.00 0.00 C ATOM 86 CG LYS A 7 -7.684 0.530 0.829 1.00 0.00 C ATOM 87 CD LYS A 7 -9.154 0.924 0.970 1.00 0.00 C ATOM 88 CE LYS A 7 -9.893 0.610 -0.332 1.00 0.00 C ATOM 89 NZ LYS A 7 -10.839 -0.517 -0.106 1.00 0.00 N ATOM 0 H LYS A 7 -6.670 -1.005 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.194 1.460 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.940 2.427 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.651 1.423 -1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.602 -0.523 0.560 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.169 0.657 1.781 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.609 0.382 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.236 1.986 1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.435 1.491 -0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.180 0.349 -1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.342 -0.731 -0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.310 -1.357 0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.527 -0.251 0.627 1.00 0.00 H new ATOM 103 N CYS A 8 -3.619 1.480 0.585 1.00 0.00 N ATOM 104 CA CYS A 8 -2.715 1.518 1.768 1.00 0.00 C ATOM 105 C CYS A 8 -2.210 2.941 1.993 1.00 0.00 C ATOM 106 O CYS A 8 -2.681 3.885 1.391 1.00 0.00 O ATOM 107 CB CYS A 8 -1.517 0.600 1.522 1.00 0.00 C ATOM 108 SG CYS A 8 -0.652 1.119 0.018 1.00 0.00 S ATOM 0 H CYS A 8 -3.272 1.962 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.267 1.185 2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.838 0.635 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.852 -0.433 1.423 1.00 0.00 H new ATOM 113 N SER A 9 -1.241 3.093 2.852 1.00 0.00 N ATOM 114 CA SER A 9 -0.679 4.443 3.119 1.00 0.00 C ATOM 115 C SER A 9 0.848 4.350 3.135 1.00 0.00 C ATOM 116 O SER A 9 1.419 3.480 3.762 1.00 0.00 O ATOM 117 CB SER A 9 -1.176 4.948 4.473 1.00 0.00 C ATOM 118 OG SER A 9 -2.567 5.230 4.387 1.00 0.00 O ATOM 0 H SER A 9 -0.813 2.335 3.383 1.00 0.00 H new ATOM 0 HA SER A 9 -0.999 5.136 2.341 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.992 4.199 5.243 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.629 5.845 4.763 1.00 0.00 H new ATOM 0 HG SER A 9 -2.890 5.553 5.254 1.00 0.00 H new ATOM 124 N ARG A 10 1.512 5.234 2.443 1.00 0.00 N ATOM 125 CA ARG A 10 3.002 5.195 2.405 1.00 0.00 C ATOM 126 C ARG A 10 3.554 4.893 3.800 1.00 0.00 C ATOM 127 O ARG A 10 4.605 4.301 3.943 1.00 0.00 O ATOM 128 CB ARG A 10 3.531 6.549 1.930 1.00 0.00 C ATOM 129 CG ARG A 10 3.804 6.493 0.427 1.00 0.00 C ATOM 130 CD ARG A 10 4.989 5.564 0.158 1.00 0.00 C ATOM 131 NE ARG A 10 6.022 6.294 -0.629 1.00 0.00 N ATOM 132 CZ ARG A 10 6.804 7.156 -0.036 1.00 0.00 C ATOM 133 NH1 ARG A 10 6.394 8.378 0.166 1.00 0.00 N ATOM 134 NH2 ARG A 10 7.997 6.796 0.351 1.00 0.00 N ATOM 0 H ARG A 10 1.086 5.985 1.900 1.00 0.00 H new ATOM 0 HA ARG A 10 3.323 4.412 1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.805 7.332 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.445 6.803 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.920 6.135 -0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.018 7.492 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.413 5.215 1.100 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.656 4.681 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 10 6.118 6.121 -1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.463 8.660 -0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.005 9.051 0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.319 5.842 0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.608 7.469 0.814 1.00 0.00 H new ATOM 148 N LEU A 11 2.861 5.293 4.830 1.00 0.00 N ATOM 149 CA LEU A 11 3.361 5.023 6.208 1.00 0.00 C ATOM 150 C LEU A 11 2.792 3.695 6.710 1.00 0.00 C ATOM 151 O LEU A 11 3.504 2.865 7.237 1.00 0.00 O ATOM 152 CB LEU A 11 2.927 6.153 7.143 1.00 0.00 C ATOM 153 CG LEU A 11 4.120 6.601 7.989 1.00 0.00 C ATOM 154 CD1 LEU A 11 5.129 7.333 7.102 1.00 0.00 C ATOM 155 CD2 LEU A 11 3.638 7.540 9.096 1.00 0.00 C ATOM 0 H LEU A 11 1.974 5.793 4.778 1.00 0.00 H new ATOM 0 HA LEU A 11 4.449 4.966 6.191 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.543 6.992 6.563 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.116 5.814 7.788 1.00 0.00 H new ATOM 0 HG LEU A 11 4.596 5.728 8.436 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.979 7.652 7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.474 6.663 6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.654 8.206 6.654 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.489 7.859 9.699 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.161 8.413 8.651 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.920 7.018 9.729 1.00 0.00 H new ATOM 167 N MET A 12 1.513 3.485 6.552 1.00 0.00 N ATOM 168 CA MET A 12 0.905 2.207 7.022 1.00 0.00 C ATOM 169 C MET A 12 0.696 1.273 5.828 1.00 0.00 C ATOM 170 O MET A 12 -0.363 0.703 5.653 1.00 0.00 O ATOM 171 CB MET A 12 -0.444 2.495 7.686 1.00 0.00 C ATOM 172 CG MET A 12 -0.468 1.884 9.090 1.00 0.00 C ATOM 173 SD MET A 12 -1.218 3.055 10.249 1.00 0.00 S ATOM 174 CE MET A 12 -1.890 1.834 11.405 1.00 0.00 C ATOM 0 H MET A 12 0.864 4.142 6.119 1.00 0.00 H new ATOM 0 HA MET A 12 1.570 1.733 7.744 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.610 3.571 7.744 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.253 2.080 7.084 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.033 0.952 9.082 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.545 1.640 9.409 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.406 2.347 12.217 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.592 1.185 10.882 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.077 1.234 11.813 1.00 0.00 H new ATOM 184 N TYR A 13 1.695 1.113 5.003 1.00 0.00 N ATOM 185 CA TYR A 13 1.546 0.215 3.823 1.00 0.00 C ATOM 186 C TYR A 13 0.985 -1.135 4.282 1.00 0.00 C ATOM 187 O TYR A 13 1.518 -1.767 5.172 1.00 0.00 O ATOM 188 CB TYR A 13 2.911 0.020 3.157 1.00 0.00 C ATOM 189 CG TYR A 13 3.743 -0.960 3.954 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.498 -0.516 5.046 1.00 0.00 C ATOM 191 CD2 TYR A 13 3.756 -2.314 3.598 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.267 -1.427 5.782 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.524 -3.224 4.334 1.00 0.00 C ATOM 194 CZ TYR A 13 5.279 -2.780 5.426 1.00 0.00 C ATOM 195 OH TYR A 13 6.036 -3.678 6.149 1.00 0.00 O ATOM 0 H TYR A 13 2.605 1.564 5.095 1.00 0.00 H new ATOM 0 HA TYR A 13 0.860 0.660 3.103 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.779 -0.347 2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.430 0.976 3.086 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.488 0.528 5.321 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.173 -2.656 2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.850 -1.085 6.624 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.534 -4.268 4.059 1.00 0.00 H new ATOM 0 HH TYR A 13 5.930 -4.575 5.769 1.00 0.00 H new ATOM 205 N ASP A 14 -0.092 -1.581 3.689 1.00 0.00 N ATOM 206 CA ASP A 14 -0.679 -2.885 4.105 1.00 0.00 C ATOM 207 C ASP A 14 -0.367 -3.953 3.058 1.00 0.00 C ATOM 208 O ASP A 14 -0.987 -4.997 3.023 1.00 0.00 O ATOM 209 CB ASP A 14 -2.194 -2.746 4.247 1.00 0.00 C ATOM 210 CG ASP A 14 -2.631 -3.309 5.600 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.784 -3.425 6.472 1.00 0.00 O ATOM 212 OD2 ASP A 14 -3.802 -3.619 5.741 1.00 0.00 O ATOM 0 H ASP A 14 -0.587 -1.100 2.938 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.247 -3.179 5.062 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.483 -1.698 4.166 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.696 -3.279 3.440 1.00 0.00 H new ATOM 217 N CYS A 15 0.590 -3.704 2.206 1.00 0.00 N ATOM 218 CA CYS A 15 0.937 -4.715 1.169 1.00 0.00 C ATOM 219 C CYS A 15 2.088 -5.582 1.671 1.00 0.00 C ATOM 220 O CYS A 15 2.981 -5.113 2.349 1.00 0.00 O ATOM 221 CB CYS A 15 1.344 -4.013 -0.122 1.00 0.00 C ATOM 222 SG CYS A 15 -0.110 -3.864 -1.189 1.00 0.00 S ATOM 0 H CYS A 15 1.144 -2.848 2.183 1.00 0.00 H new ATOM 0 HA CYS A 15 0.069 -5.344 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.753 -3.027 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.127 -4.578 -0.628 1.00 0.00 H new ATOM 227 N CYS A 16 2.076 -6.848 1.350 1.00 0.00 N ATOM 228 CA CYS A 16 3.173 -7.736 1.815 1.00 0.00 C ATOM 229 C CYS A 16 4.483 -7.277 1.178 1.00 0.00 C ATOM 230 O CYS A 16 5.476 -7.066 1.847 1.00 0.00 O ATOM 231 CB CYS A 16 2.887 -9.183 1.402 1.00 0.00 C ATOM 232 SG CYS A 16 1.265 -9.692 2.025 1.00 0.00 S ATOM 0 H CYS A 16 1.356 -7.302 0.788 1.00 0.00 H new ATOM 0 HA CYS A 16 3.246 -7.685 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.914 -9.273 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.661 -9.842 1.795 1.00 0.00 H new ATOM 237 N THR A 17 4.486 -7.122 -0.117 1.00 0.00 N ATOM 238 CA THR A 17 5.719 -6.679 -0.815 1.00 0.00 C ATOM 239 C THR A 17 5.334 -5.853 -2.044 1.00 0.00 C ATOM 240 O THR A 17 5.746 -6.138 -3.152 1.00 0.00 O ATOM 241 CB THR A 17 6.505 -7.906 -1.257 1.00 0.00 C ATOM 242 OG1 THR A 17 5.610 -8.871 -1.793 1.00 0.00 O ATOM 243 CG2 THR A 17 7.243 -8.499 -0.058 1.00 0.00 C ATOM 0 H THR A 17 3.681 -7.285 -0.723 1.00 0.00 H new ATOM 0 HA THR A 17 6.328 -6.072 -0.145 1.00 0.00 H new ATOM 0 HB THR A 17 7.229 -7.620 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.114 -9.661 -2.080 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.805 -9.377 -0.375 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.929 -7.757 0.350 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.522 -8.787 0.707 1.00 0.00 H new ATOM 251 N GLY A 18 4.538 -4.837 -1.860 1.00 0.00 N ATOM 252 CA GLY A 18 4.118 -3.999 -3.020 1.00 0.00 C ATOM 253 C GLY A 18 4.551 -2.549 -2.802 1.00 0.00 C ATOM 254 O GLY A 18 5.624 -2.276 -2.299 1.00 0.00 O ATOM 0 H GLY A 18 4.160 -4.550 -0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.561 -4.385 -3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.036 -4.050 -3.143 1.00 0.00 H new ATOM 258 N SER A 19 3.723 -1.614 -3.183 1.00 0.00 N ATOM 259 CA SER A 19 4.082 -0.179 -3.007 1.00 0.00 C ATOM 260 C SER A 19 2.955 0.548 -2.278 1.00 0.00 C ATOM 261 O SER A 19 2.147 -0.052 -1.599 1.00 0.00 O ATOM 262 CB SER A 19 4.301 0.464 -4.377 1.00 0.00 C ATOM 263 OG SER A 19 5.175 1.577 -4.239 1.00 0.00 O ATOM 0 H SER A 19 2.812 -1.783 -3.609 1.00 0.00 H new ATOM 0 HA SER A 19 4.997 -0.106 -2.420 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.726 -0.263 -5.069 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.348 0.785 -4.797 1.00 0.00 H new ATOM 0 HG SER A 19 5.319 1.991 -5.116 1.00 0.00 H new ATOM 269 N CYS A 20 2.903 1.841 -2.415 1.00 0.00 N ATOM 270 CA CYS A 20 1.837 2.623 -1.735 1.00 0.00 C ATOM 271 C CYS A 20 1.944 4.075 -2.183 1.00 0.00 C ATOM 272 O CYS A 20 2.776 4.822 -1.711 1.00 0.00 O ATOM 273 CB CYS A 20 2.016 2.536 -0.224 1.00 0.00 C ATOM 274 SG CYS A 20 0.411 2.744 0.585 1.00 0.00 S ATOM 0 H CYS A 20 3.556 2.393 -2.971 1.00 0.00 H new ATOM 0 HA CYS A 20 0.857 2.222 -1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.450 1.574 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.709 3.305 0.116 1.00 0.00 H new ATOM 279 N ARG A 21 1.125 4.474 -3.108 1.00 0.00 N ATOM 280 CA ARG A 21 1.191 5.864 -3.607 1.00 0.00 C ATOM 281 C ARG A 21 -0.225 6.335 -3.940 1.00 0.00 C ATOM 282 O ARG A 21 -0.967 5.657 -4.621 1.00 0.00 O ATOM 283 CB ARG A 21 2.070 5.881 -4.856 1.00 0.00 C ATOM 284 CG ARG A 21 1.895 7.209 -5.596 1.00 0.00 C ATOM 285 CD ARG A 21 1.345 6.947 -7.000 1.00 0.00 C ATOM 286 NE ARG A 21 2.381 6.256 -7.818 1.00 0.00 N ATOM 287 CZ ARG A 21 2.119 5.915 -9.050 1.00 0.00 C ATOM 288 NH1 ARG A 21 1.753 6.821 -9.915 1.00 0.00 N ATOM 289 NH2 ARG A 21 2.220 4.668 -9.418 1.00 0.00 N ATOM 0 H ARG A 21 0.409 3.891 -3.541 1.00 0.00 H new ATOM 0 HA ARG A 21 1.616 6.531 -2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.115 5.744 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.803 5.052 -5.511 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.215 7.858 -5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.851 7.730 -5.660 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.445 6.335 -6.941 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.061 7.887 -7.472 1.00 0.00 H new ATOM 0 HE ARG A 21 3.295 6.050 -7.415 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.672 7.796 -9.628 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.548 6.554 -10.878 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.504 3.958 -8.743 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.015 4.402 -10.381 1.00 0.00 H new ATOM 303 N SER A 22 -0.612 7.479 -3.442 1.00 0.00 N ATOM 304 CA SER A 22 -1.989 7.982 -3.708 1.00 0.00 C ATOM 305 C SER A 22 -2.974 7.260 -2.779 1.00 0.00 C ATOM 306 O SER A 22 -4.150 7.563 -2.752 1.00 0.00 O ATOM 307 CB SER A 22 -2.369 7.714 -5.166 1.00 0.00 C ATOM 308 OG SER A 22 -3.106 8.820 -5.671 1.00 0.00 O ATOM 0 H SER A 22 -0.033 8.086 -2.862 1.00 0.00 H new ATOM 0 HA SER A 22 -2.026 9.056 -3.524 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.472 7.557 -5.765 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.964 6.803 -5.237 1.00 0.00 H new ATOM 0 HG SER A 22 -3.349 8.652 -6.605 1.00 0.00 H new ATOM 314 N GLY A 23 -2.499 6.311 -2.013 1.00 0.00 N ATOM 315 CA GLY A 23 -3.405 5.579 -1.085 1.00 0.00 C ATOM 316 C GLY A 23 -3.685 4.172 -1.626 1.00 0.00 C ATOM 317 O GLY A 23 -4.588 3.497 -1.174 1.00 0.00 O ATOM 0 H GLY A 23 -1.524 6.014 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.951 5.514 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.341 6.126 -0.970 1.00 0.00 H new ATOM 321 N LYS A 24 -2.926 3.724 -2.591 1.00 0.00 N ATOM 322 CA LYS A 24 -3.161 2.368 -3.152 1.00 0.00 C ATOM 323 C LYS A 24 -1.821 1.657 -3.347 1.00 0.00 C ATOM 324 O LYS A 24 -0.777 2.266 -3.296 1.00 0.00 O ATOM 325 CB LYS A 24 -3.859 2.501 -4.503 1.00 0.00 C ATOM 326 CG LYS A 24 -5.152 3.304 -4.343 1.00 0.00 C ATOM 327 CD LYS A 24 -6.324 2.347 -4.118 1.00 0.00 C ATOM 328 CE LYS A 24 -7.595 2.949 -4.719 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.510 2.901 -6.207 1.00 0.00 N ATOM 0 H LYS A 24 -2.154 4.241 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.783 1.792 -2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.199 2.995 -5.216 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.081 1.513 -4.906 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.064 3.991 -3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.329 3.909 -5.232 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.113 1.382 -4.578 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.462 2.168 -3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.470 2.397 -4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.717 3.979 -4.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.469 2.862 -6.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.023 3.752 -6.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.979 2.055 -6.497 1.00 0.00 H new ATOM 343 N CYS A 25 -1.838 0.375 -3.580 1.00 0.00 N ATOM 344 CA CYS A 25 -0.553 -0.350 -3.786 1.00 0.00 C ATOM 345 C CYS A 25 -0.193 -0.328 -5.271 1.00 0.00 C ATOM 346 O CYS A 25 -0.901 -0.875 -6.094 1.00 0.00 O ATOM 347 CB CYS A 25 -0.684 -1.794 -3.315 1.00 0.00 C ATOM 348 SG CYS A 25 -0.290 -1.886 -1.549 1.00 0.00 S ATOM 0 H CYS A 25 -2.679 -0.199 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 25 0.231 0.141 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.697 -2.156 -3.493 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.011 -2.436 -3.883 1.00 0.00 H new