USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 196 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 SER N :NH3+ 144:sc= 0.245 (180deg=0.0246) USER MOD Single : A 1 SER OG : rot 180:sc= 0.134 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.0693 (180deg=-0.499) USER MOD Single : A 13 LYS NZ :NH3+ -143:sc= 0.664 (180deg=-0.0128!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 170:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -133:sc= -0.291 (180deg=-0.829!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.761 9.085 -6.499 1.00 0.00 N ATOM 2 CA SER A 1 7.727 10.392 -5.806 1.00 0.00 C ATOM 3 C SER A 1 6.376 11.081 -5.995 1.00 0.00 C ATOM 4 O SER A 1 6.315 12.239 -6.394 1.00 0.00 O ATOM 5 CB SER A 1 8.854 11.242 -6.388 1.00 0.00 C ATOM 6 OG SER A 1 10.022 10.457 -6.566 1.00 0.00 O ATOM 0 H1 SER A 1 8.712 8.923 -6.889 1.00 0.00 H new ATOM 0 H2 SER A 1 7.530 8.328 -5.824 1.00 0.00 H new ATOM 0 H3 SER A 1 7.065 9.084 -7.272 1.00 0.00 H new ATOM 0 HA SER A 1 7.863 10.255 -4.733 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.543 11.665 -7.343 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.068 12.079 -5.723 1.00 0.00 H new ATOM 0 HG SER A 1 10.736 11.013 -6.941 1.00 0.00 H new ATOM 14 N ALA A 2 5.298 10.356 -5.707 1.00 0.00 N ATOM 15 CA ALA A 2 3.946 10.888 -5.843 1.00 0.00 C ATOM 16 C ALA A 2 2.959 9.957 -5.162 1.00 0.00 C ATOM 17 O ALA A 2 3.130 8.739 -5.209 1.00 0.00 O ATOM 18 CB ALA A 2 3.580 11.064 -7.312 1.00 0.00 C ATOM 0 H ALA A 2 5.336 9.392 -5.376 1.00 0.00 H new ATOM 0 HA ALA A 2 3.905 11.866 -5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.568 11.462 -7.390 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.279 11.757 -7.781 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.631 10.100 -7.818 1.00 0.00 H new ATOM 24 N ILE A 3 1.942 10.527 -4.525 1.00 0.00 N ATOM 25 CA ILE A 3 0.927 9.746 -3.820 1.00 0.00 C ATOM 26 C ILE A 3 -0.061 9.114 -4.810 1.00 0.00 C ATOM 27 O ILE A 3 -1.277 9.158 -4.623 1.00 0.00 O ATOM 28 CB ILE A 3 0.159 10.619 -2.799 1.00 0.00 C ATOM 29 CG1 ILE A 3 1.128 11.550 -2.061 1.00 0.00 C ATOM 30 CG2 ILE A 3 -0.588 9.742 -1.799 1.00 0.00 C ATOM 31 CD1 ILE A 3 0.446 12.527 -1.127 1.00 0.00 C ATOM 0 H ILE A 3 1.797 11.536 -4.481 1.00 0.00 H new ATOM 0 HA ILE A 3 1.442 8.952 -3.280 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.567 11.224 -3.342 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.832 10.946 -1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.710 12.109 -2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.122 10.374 -1.089 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.300 9.110 -2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.124 9.115 -1.262 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.197 13.151 -0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.237 13.157 -1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.113 11.977 -0.370 1.00 0.00 H new ATOM 43 N SER A 4 0.476 8.528 -5.865 1.00 0.00 N ATOM 44 CA SER A 4 -0.339 7.886 -6.878 1.00 0.00 C ATOM 45 C SER A 4 -0.719 6.488 -6.423 1.00 0.00 C ATOM 46 O SER A 4 0.138 5.611 -6.314 1.00 0.00 O ATOM 47 CB SER A 4 0.414 7.829 -8.208 1.00 0.00 C ATOM 48 OG SER A 4 -0.403 7.315 -9.246 1.00 0.00 O ATOM 0 H SER A 4 1.480 8.484 -6.042 1.00 0.00 H new ATOM 0 HA SER A 4 -1.249 8.469 -7.024 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.758 8.828 -8.475 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.301 7.205 -8.099 1.00 0.00 H new ATOM 0 HG SER A 4 0.107 7.293 -10.083 1.00 0.00 H new ATOM 54 N CYS A 5 -1.995 6.284 -6.150 1.00 0.00 N ATOM 55 CA CYS A 5 -2.476 5.014 -5.707 1.00 0.00 C ATOM 56 C CYS A 5 -3.804 4.704 -6.385 1.00 0.00 C ATOM 57 O CYS A 5 -3.881 4.661 -7.611 1.00 0.00 O ATOM 58 CB CYS A 5 -2.621 5.031 -4.189 1.00 0.00 C ATOM 59 SG CYS A 5 -1.044 5.230 -3.296 1.00 0.00 S ATOM 0 H CYS A 5 -2.716 7.001 -6.233 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.767 4.231 -5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.291 5.843 -3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.093 4.102 -3.869 1.00 0.00 H new ATOM 64 N GLY A 6 -4.844 4.501 -5.585 1.00 0.00 N ATOM 65 CA GLY A 6 -6.160 4.193 -6.123 1.00 0.00 C ATOM 66 C GLY A 6 -6.129 2.952 -6.993 1.00 0.00 C ATOM 67 O GLY A 6 -6.732 2.915 -8.063 1.00 0.00 O ATOM 0 H GLY A 6 -4.801 4.544 -4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.864 4.047 -5.304 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.522 5.039 -6.707 1.00 0.00 H new ATOM 71 N GLU A 7 -5.396 1.948 -6.534 1.00 0.00 N ATOM 72 CA GLU A 7 -5.237 0.704 -7.269 1.00 0.00 C ATOM 73 C GLU A 7 -5.074 -0.470 -6.316 1.00 0.00 C ATOM 74 O GLU A 7 -5.071 -0.306 -5.093 1.00 0.00 O ATOM 75 CB GLU A 7 -3.997 0.798 -8.160 1.00 0.00 C ATOM 76 CG GLU A 7 -2.769 1.268 -7.394 1.00 0.00 C ATOM 77 CD GLU A 7 -1.495 1.269 -8.213 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.450 0.625 -9.279 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.511 1.889 -7.765 1.00 0.00 O ATOM 0 H GLU A 7 -4.897 1.973 -5.645 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.128 0.544 -7.875 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.795 -0.178 -8.602 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.195 1.486 -8.982 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.950 2.276 -7.021 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.629 0.627 -6.524 1.00 0.00 H new ATOM 86 N THR A 8 -4.912 -1.646 -6.892 1.00 0.00 N ATOM 87 CA THR A 8 -4.710 -2.860 -6.125 1.00 0.00 C ATOM 88 C THR A 8 -3.228 -3.036 -5.828 1.00 0.00 C ATOM 89 O THR A 8 -2.381 -2.586 -6.596 1.00 0.00 O ATOM 90 CB THR A 8 -5.241 -4.089 -6.884 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.816 -4.033 -8.252 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.759 -4.153 -6.820 1.00 0.00 C ATOM 0 H THR A 8 -4.917 -1.786 -7.902 1.00 0.00 H new ATOM 0 HA THR A 8 -5.264 -2.773 -5.190 1.00 0.00 H new ATOM 0 HB THR A 8 -4.839 -4.985 -6.412 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.154 -4.818 -8.732 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.109 -5.030 -7.364 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.077 -4.220 -5.780 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.180 -3.254 -7.271 1.00 0.00 H new ATOM 100 N CYS A 9 -2.909 -3.669 -4.714 1.00 0.00 N ATOM 101 CA CYS A 9 -1.523 -3.862 -4.342 1.00 0.00 C ATOM 102 C CYS A 9 -1.350 -5.122 -3.508 1.00 0.00 C ATOM 103 O CYS A 9 -1.573 -5.120 -2.302 1.00 0.00 O ATOM 104 CB CYS A 9 -1.035 -2.640 -3.573 1.00 0.00 C ATOM 105 SG CYS A 9 0.711 -2.698 -3.082 1.00 0.00 S ATOM 0 H CYS A 9 -3.587 -4.055 -4.056 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.928 -3.983 -5.247 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.196 -1.754 -4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.646 -2.523 -2.678 1.00 0.00 H new ATOM 110 N PHE A 10 -0.961 -6.196 -4.170 1.00 0.00 N ATOM 111 CA PHE A 10 -0.756 -7.480 -3.518 1.00 0.00 C ATOM 112 C PHE A 10 0.669 -7.599 -2.968 1.00 0.00 C ATOM 113 O PHE A 10 1.325 -8.626 -3.158 1.00 0.00 O ATOM 114 CB PHE A 10 -1.017 -8.614 -4.516 1.00 0.00 C ATOM 115 CG PHE A 10 -2.441 -8.718 -5.002 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.032 -7.683 -5.712 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.181 -9.864 -4.758 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.333 -7.789 -6.165 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.482 -9.976 -5.210 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.060 -8.936 -5.914 1.00 0.00 C ATOM 0 H PHE A 10 -0.778 -6.205 -5.173 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.454 -7.554 -2.684 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.364 -8.477 -5.378 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.737 -9.559 -4.051 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.469 -6.784 -5.913 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.735 -10.680 -4.208 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.781 -6.975 -6.715 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.047 -10.875 -5.013 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.077 -9.020 -6.267 1.00 0.00 H new ATOM 130 N LYS A 11 1.150 -6.555 -2.293 1.00 0.00 N ATOM 131 CA LYS A 11 2.500 -6.567 -1.731 1.00 0.00 C ATOM 132 C LYS A 11 2.748 -5.315 -0.886 1.00 0.00 C ATOM 133 O LYS A 11 2.134 -5.139 0.162 1.00 0.00 O ATOM 134 CB LYS A 11 3.540 -6.667 -2.856 1.00 0.00 C ATOM 135 CG LYS A 11 4.793 -7.429 -2.462 1.00 0.00 C ATOM 136 CD LYS A 11 5.731 -7.606 -3.644 1.00 0.00 C ATOM 137 CE LYS A 11 6.867 -8.564 -3.317 1.00 0.00 C ATOM 138 NZ LYS A 11 6.367 -9.931 -3.000 1.00 0.00 N ATOM 0 H LYS A 11 0.628 -5.695 -2.123 1.00 0.00 H new ATOM 0 HA LYS A 11 2.596 -7.439 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.084 -7.155 -3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.820 -5.662 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.309 -6.896 -1.663 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.517 -8.406 -2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.172 -7.982 -4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.142 -6.638 -3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.553 -8.615 -4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.434 -8.179 -2.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.139 -10.618 -3.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.025 -9.956 -2.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.588 -10.174 -3.645 1.00 0.00 H new ATOM 152 N PHE A 12 3.652 -4.455 -1.353 1.00 0.00 N ATOM 153 CA PHE A 12 3.994 -3.215 -0.658 1.00 0.00 C ATOM 154 C PHE A 12 4.452 -2.158 -1.665 1.00 0.00 C ATOM 155 O PHE A 12 5.571 -1.657 -1.604 1.00 0.00 O ATOM 156 CB PHE A 12 5.068 -3.464 0.418 1.00 0.00 C ATOM 157 CG PHE A 12 6.151 -4.440 0.022 1.00 0.00 C ATOM 158 CD1 PHE A 12 6.956 -4.212 -1.084 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.367 -5.584 0.775 1.00 0.00 C ATOM 160 CE1 PHE A 12 7.949 -5.107 -1.433 1.00 0.00 C ATOM 161 CE2 PHE A 12 7.360 -6.480 0.431 1.00 0.00 C ATOM 162 CZ PHE A 12 8.152 -6.242 -0.674 1.00 0.00 C ATOM 0 H PHE A 12 4.167 -4.598 -2.222 1.00 0.00 H new ATOM 0 HA PHE A 12 3.104 -2.843 -0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.533 -2.512 0.674 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.579 -3.832 1.320 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.805 -3.324 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.751 -5.777 1.641 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.566 -4.919 -2.299 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.517 -7.367 1.027 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.929 -6.942 -0.944 1.00 0.00 H new ATOM 172 N LYS A 13 3.580 -1.852 -2.615 1.00 0.00 N ATOM 173 CA LYS A 13 3.896 -0.892 -3.667 1.00 0.00 C ATOM 174 C LYS A 13 3.571 0.540 -3.251 1.00 0.00 C ATOM 175 O LYS A 13 4.348 1.459 -3.507 1.00 0.00 O ATOM 176 CB LYS A 13 3.141 -1.281 -4.954 1.00 0.00 C ATOM 177 CG LYS A 13 3.400 -0.396 -6.174 1.00 0.00 C ATOM 178 CD LYS A 13 2.558 0.876 -6.154 1.00 0.00 C ATOM 179 CE LYS A 13 2.594 1.604 -7.490 1.00 0.00 C ATOM 180 NZ LYS A 13 1.730 0.944 -8.508 1.00 0.00 N ATOM 0 H LYS A 13 2.645 -2.255 -2.680 1.00 0.00 H new ATOM 0 HA LYS A 13 4.970 -0.925 -3.853 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.405 -2.307 -5.211 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.072 -1.271 -4.742 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.456 -0.130 -6.209 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.183 -0.959 -7.082 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.527 0.624 -5.906 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.922 1.540 -5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.267 2.634 -7.350 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.620 1.642 -7.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.187 1.000 -9.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.590 -0.054 -8.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.808 1.425 -8.545 1.00 0.00 H new ATOM 194 N CYS A 14 2.426 0.734 -2.633 1.00 0.00 N ATOM 195 CA CYS A 14 2.017 2.067 -2.220 1.00 0.00 C ATOM 196 C CYS A 14 2.559 2.405 -0.840 1.00 0.00 C ATOM 197 O CYS A 14 1.853 2.316 0.163 1.00 0.00 O ATOM 198 CB CYS A 14 0.497 2.182 -2.246 1.00 0.00 C ATOM 199 SG CYS A 14 -0.229 1.827 -3.877 1.00 0.00 S ATOM 0 H CYS A 14 1.763 -0.006 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 14 2.435 2.786 -2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.076 1.495 -1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.211 3.189 -1.941 1.00 0.00 H new ATOM 204 N TYR A 15 3.826 2.789 -0.807 1.00 0.00 N ATOM 205 CA TYR A 15 4.495 3.152 0.434 1.00 0.00 C ATOM 206 C TYR A 15 4.611 4.671 0.553 1.00 0.00 C ATOM 207 O TYR A 15 5.154 5.192 1.526 1.00 0.00 O ATOM 208 CB TYR A 15 5.879 2.492 0.503 1.00 0.00 C ATOM 209 CG TYR A 15 6.687 2.605 -0.777 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.077 3.841 -1.279 1.00 0.00 C ATOM 211 CD2 TYR A 15 7.062 1.466 -1.480 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.813 3.939 -2.445 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.798 1.555 -2.646 1.00 0.00 C ATOM 214 CZ TYR A 15 8.170 2.795 -3.124 1.00 0.00 C ATOM 215 OH TYR A 15 8.902 2.890 -4.285 1.00 0.00 O ATOM 0 H TYR A 15 4.417 2.858 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 15 3.900 2.790 1.272 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.445 2.944 1.318 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.754 1.437 0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.800 4.740 -0.749 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.773 0.494 -1.108 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.107 4.908 -2.822 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.080 0.660 -3.180 1.00 0.00 H new ATOM 0 HH TYR A 15 9.072 1.992 -4.639 1.00 0.00 H new ATOM 225 N THR A 16 4.099 5.370 -0.455 1.00 0.00 N ATOM 226 CA THR A 16 4.138 6.824 -0.485 1.00 0.00 C ATOM 227 C THR A 16 3.227 7.411 0.595 1.00 0.00 C ATOM 228 O THR A 16 2.089 6.975 0.747 1.00 0.00 O ATOM 229 CB THR A 16 3.707 7.355 -1.872 1.00 0.00 C ATOM 230 OG1 THR A 16 4.360 6.605 -2.907 1.00 0.00 O ATOM 231 CG2 THR A 16 4.056 8.828 -2.022 1.00 0.00 C ATOM 0 H THR A 16 3.649 4.947 -1.267 1.00 0.00 H new ATOM 0 HA THR A 16 5.165 7.134 -0.291 1.00 0.00 H new ATOM 0 HB THR A 16 2.627 7.240 -1.959 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.966 6.833 -3.775 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.743 9.178 -3.006 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.543 9.404 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.133 8.959 -1.916 1.00 0.00 H new ATOM 239 N PRO A 17 3.728 8.399 1.366 1.00 0.00 N ATOM 240 CA PRO A 17 2.968 9.044 2.444 1.00 0.00 C ATOM 241 C PRO A 17 1.536 9.401 2.041 1.00 0.00 C ATOM 242 O PRO A 17 1.288 9.824 0.912 1.00 0.00 O ATOM 243 CB PRO A 17 3.774 10.310 2.723 1.00 0.00 C ATOM 244 CG PRO A 17 5.177 9.936 2.392 1.00 0.00 C ATOM 245 CD PRO A 17 5.091 8.955 1.253 1.00 0.00 C ATOM 0 HA PRO A 17 2.852 8.385 3.305 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.430 11.143 2.110 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.680 10.619 3.764 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.757 10.814 2.107 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.675 9.490 3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.244 9.445 0.291 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.849 8.176 1.338 1.00 0.00 H new ATOM 253 N ARG A 18 0.610 9.203 2.986 1.00 0.00 N ATOM 254 CA ARG A 18 -0.819 9.466 2.794 1.00 0.00 C ATOM 255 C ARG A 18 -1.462 8.346 1.964 1.00 0.00 C ATOM 256 O ARG A 18 -2.612 8.438 1.535 1.00 0.00 O ATOM 257 CB ARG A 18 -1.039 10.858 2.171 1.00 0.00 C ATOM 258 CG ARG A 18 -2.498 11.285 1.997 1.00 0.00 C ATOM 259 CD ARG A 18 -3.303 11.162 3.290 1.00 0.00 C ATOM 260 NE ARG A 18 -3.761 9.789 3.517 1.00 0.00 N ATOM 261 CZ ARG A 18 -4.419 9.377 4.598 1.00 0.00 C ATOM 262 NH1 ARG A 18 -4.722 10.238 5.567 1.00 0.00 N ATOM 263 NH2 ARG A 18 -4.778 8.101 4.707 1.00 0.00 N ATOM 0 H ARG A 18 0.836 8.851 3.917 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.313 9.473 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.535 11.598 2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.555 10.879 1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.532 12.317 1.649 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.963 10.673 1.224 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.690 11.485 4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.163 11.830 3.248 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.561 9.098 2.794 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.450 11.217 5.483 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.226 9.918 6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.549 7.441 3.963 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.282 7.782 5.534 1.00 0.00 H new ATOM 277 N CYS A 19 -0.724 7.267 1.792 1.00 0.00 N ATOM 278 CA CYS A 19 -1.215 6.107 1.073 1.00 0.00 C ATOM 279 C CYS A 19 -0.533 4.861 1.608 1.00 0.00 C ATOM 280 O CYS A 19 0.658 4.880 1.919 1.00 0.00 O ATOM 281 CB CYS A 19 -0.974 6.236 -0.430 1.00 0.00 C ATOM 282 SG CYS A 19 -1.516 4.776 -1.380 1.00 0.00 S ATOM 0 H CYS A 19 0.228 7.169 2.145 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.292 6.035 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.499 7.116 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.089 6.401 -0.607 1.00 0.00 H new ATOM 287 N SER A 20 -1.284 3.788 1.741 1.00 0.00 N ATOM 288 CA SER A 20 -0.739 2.556 2.259 1.00 0.00 C ATOM 289 C SER A 20 -1.185 1.361 1.442 1.00 0.00 C ATOM 290 O SER A 20 -2.369 1.195 1.134 1.00 0.00 O ATOM 291 CB SER A 20 -1.150 2.373 3.715 1.00 0.00 C ATOM 292 OG SER A 20 -2.115 3.343 4.098 1.00 0.00 O ATOM 0 H SER A 20 -2.273 3.746 1.497 1.00 0.00 H new ATOM 0 HA SER A 20 0.347 2.620 2.193 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.558 1.373 3.858 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.273 2.454 4.357 1.00 0.00 H new ATOM 0 HG SER A 20 -2.364 3.204 5.036 1.00 0.00 H new ATOM 298 N CYS A 21 -0.228 0.517 1.112 1.00 0.00 N ATOM 299 CA CYS A 21 -0.509 -0.686 0.361 1.00 0.00 C ATOM 300 C CYS A 21 -0.972 -1.774 1.320 1.00 0.00 C ATOM 301 O CYS A 21 -0.181 -2.584 1.800 1.00 0.00 O ATOM 302 CB CYS A 21 0.714 -1.136 -0.458 1.00 0.00 C ATOM 303 SG CYS A 21 0.612 -2.851 -1.067 1.00 0.00 S ATOM 0 H CYS A 21 0.755 0.645 1.354 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.304 -0.483 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.834 -0.466 -1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.608 -1.033 0.157 1.00 0.00 H new ATOM 308 N SER A 22 -2.266 -1.783 1.590 1.00 0.00 N ATOM 309 CA SER A 22 -2.855 -2.751 2.464 1.00 0.00 C ATOM 310 C SER A 22 -3.325 -3.894 1.604 1.00 0.00 C ATOM 311 O SER A 22 -4.453 -3.876 1.114 1.00 0.00 O ATOM 312 CB SER A 22 -4.017 -2.113 3.215 1.00 0.00 C ATOM 313 OG SER A 22 -3.584 -0.982 3.955 1.00 0.00 O ATOM 0 H SER A 22 -2.929 -1.112 1.202 1.00 0.00 H new ATOM 0 HA SER A 22 -2.142 -3.112 3.205 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.792 -1.815 2.508 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.464 -2.844 3.889 1.00 0.00 H new ATOM 0 HG SER A 22 -4.347 -0.588 4.427 1.00 0.00 H new ATOM 319 N TYR A 23 -2.423 -4.840 1.362 1.00 0.00 N ATOM 320 CA TYR A 23 -2.704 -5.966 0.491 1.00 0.00 C ATOM 321 C TYR A 23 -4.117 -6.503 0.704 1.00 0.00 C ATOM 322 O TYR A 23 -4.551 -6.766 1.827 1.00 0.00 O ATOM 323 CB TYR A 23 -1.645 -7.073 0.661 1.00 0.00 C ATOM 324 CG TYR A 23 -1.852 -7.992 1.846 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.659 -9.119 1.738 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.227 -7.746 3.061 1.00 0.00 C ATOM 327 CE1 TYR A 23 -2.843 -9.970 2.811 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.404 -8.594 4.138 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.213 -9.703 4.008 1.00 0.00 C ATOM 330 OH TYR A 23 -2.391 -10.549 5.078 1.00 0.00 O ATOM 0 H TYR A 23 -1.485 -4.845 1.763 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.650 -5.610 -0.538 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.626 -7.677 -0.246 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.665 -6.604 0.753 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.150 -9.333 0.800 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.593 -6.878 3.166 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.477 -10.839 2.713 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.911 -8.389 5.077 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.877 -10.219 5.845 1.00 0.00 H new ATOM 340 N PRO A 24 -4.858 -6.625 -0.395 1.00 0.00 N ATOM 341 CA PRO A 24 -4.364 -6.317 -1.722 1.00 0.00 C ATOM 342 C PRO A 24 -4.893 -4.994 -2.316 1.00 0.00 C ATOM 343 O PRO A 24 -5.239 -4.958 -3.499 1.00 0.00 O ATOM 344 CB PRO A 24 -4.936 -7.505 -2.486 1.00 0.00 C ATOM 345 CG PRO A 24 -6.270 -7.769 -1.838 1.00 0.00 C ATOM 346 CD PRO A 24 -6.231 -7.122 -0.466 1.00 0.00 C ATOM 0 HA PRO A 24 -3.283 -6.179 -1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.049 -7.277 -3.546 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.282 -8.374 -2.414 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.079 -7.353 -2.438 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.453 -8.840 -1.754 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.960 -6.317 -0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.446 -7.838 0.327 1.00 0.00 H new ATOM 354 N VAL A 25 -4.959 -3.904 -1.535 1.00 0.00 N ATOM 355 CA VAL A 25 -5.468 -2.633 -2.070 1.00 0.00 C ATOM 356 C VAL A 25 -4.742 -1.430 -1.470 1.00 0.00 C ATOM 357 O VAL A 25 -4.402 -1.416 -0.290 1.00 0.00 O ATOM 358 CB VAL A 25 -6.983 -2.439 -1.801 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.548 -1.323 -2.669 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.775 -3.723 -2.009 1.00 0.00 C ATOM 0 H VAL A 25 -4.674 -3.876 -0.556 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.289 -2.688 -3.144 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.085 -2.159 -0.753 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.612 -1.205 -2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.030 -0.391 -2.446 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.408 -1.573 -3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.830 -3.536 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.655 -4.062 -3.038 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.407 -4.492 -1.329 1.00 0.00 H new ATOM 370 N CYS A 26 -4.534 -0.414 -2.291 1.00 0.00 N ATOM 371 CA CYS A 26 -3.887 0.809 -1.860 1.00 0.00 C ATOM 372 C CYS A 26 -4.927 1.821 -1.396 1.00 0.00 C ATOM 373 O CYS A 26 -5.845 2.157 -2.148 1.00 0.00 O ATOM 374 CB CYS A 26 -3.093 1.390 -3.018 1.00 0.00 C ATOM 375 SG CYS A 26 -1.630 0.420 -3.480 1.00 0.00 S ATOM 0 H CYS A 26 -4.809 -0.416 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.219 0.586 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.747 1.475 -3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.777 2.400 -2.757 1.00 0.00 H new ATOM 380 N LYS A 27 -4.785 2.315 -0.173 1.00 0.00 N ATOM 381 CA LYS A 27 -5.717 3.289 0.367 1.00 0.00 C ATOM 382 C LYS A 27 -5.028 4.203 1.365 1.00 0.00 C ATOM 383 O LYS A 27 -5.666 5.190 1.795 1.00 0.00 O ATOM 384 CB LYS A 27 -6.891 2.589 1.051 1.00 0.00 C ATOM 385 CG LYS A 27 -8.078 2.331 0.136 1.00 0.00 C ATOM 386 CD LYS A 27 -8.642 3.621 -0.457 1.00 0.00 C ATOM 387 CE LYS A 27 -9.212 4.551 0.611 1.00 0.00 C ATOM 388 NZ LYS A 27 -8.182 5.465 1.187 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.869 3.923 1.718 1.00 0.00 O ATOM 0 H LYS A 27 -4.031 2.055 0.463 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.089 3.887 -0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.546 1.638 1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.221 3.196 1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.774 1.665 -0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.860 1.818 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.856 4.140 -1.005 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.423 3.376 -1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.017 5.144 0.178 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.650 3.954 1.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.255 5.461 2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.234 5.141 0.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.337 6.430 0.833 1.00 0.00 H new TER 403 LYS A 27