USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 198 hydrogens (7 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 NoAdj-H: A 6 DPR H : A 6 DPR N : A 5 CYS C :(H bumps) USER MOD Set 1.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -129:sc= 0.0874 (180deg=-0.208) USER MOD Single : A 1 CYS N :NH3+ 155:sc= 0.262 (180deg=0.119) USER MOD Single : A 2 SER OG : rot 24:sc= 0.451 USER MOD Single : A 3 TYR OH : rot -126:sc= 1.44 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 179:sc= 0.331 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc=-0.00988 (180deg=-0.155) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.921 -5.149 5.471 1.00 0.00 N ATOM 2 CA CYS A 1 -3.666 -4.488 5.184 1.00 0.00 C ATOM 3 C CYS A 1 -3.917 -3.233 4.375 1.00 0.00 C ATOM 4 O CYS A 1 -4.190 -3.287 3.168 1.00 0.00 O ATOM 5 CB CYS A 1 -2.713 -5.454 4.475 1.00 0.00 C ATOM 6 SG CYS A 1 -2.363 -6.942 5.494 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.751 -6.162 5.631 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.347 -4.731 6.323 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.568 -5.029 4.666 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.187 -4.186 6.116 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.148 -5.760 3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.778 -4.941 4.248 1.00 0.00 H new ATOM 13 N SER A 2 -3.870 -2.112 5.041 1.00 0.00 N ATOM 14 CA SER A 2 -4.145 -0.865 4.425 1.00 0.00 C ATOM 15 C SER A 2 -2.876 -0.024 4.386 1.00 0.00 C ATOM 16 O SER A 2 -1.902 -0.289 5.118 1.00 0.00 O ATOM 17 CB SER A 2 -5.253 -0.153 5.207 1.00 0.00 C ATOM 18 OG SER A 2 -5.719 1.004 4.551 1.00 0.00 O ATOM 0 H SER A 2 -3.637 -2.049 6.032 1.00 0.00 H new ATOM 0 HA SER A 2 -4.484 -1.018 3.400 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.085 -0.840 5.359 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.879 0.119 6.194 1.00 0.00 H new ATOM 0 HG SER A 2 -5.534 0.933 3.591 1.00 0.00 H new ATOM 24 N TYR A 3 -2.891 0.949 3.546 1.00 0.00 N ATOM 25 CA TYR A 3 -1.819 1.873 3.354 1.00 0.00 C ATOM 26 C TYR A 3 -2.364 3.281 3.505 1.00 0.00 C ATOM 27 O TYR A 3 -3.523 3.544 3.185 1.00 0.00 O ATOM 28 CB TYR A 3 -1.176 1.659 1.967 1.00 0.00 C ATOM 29 CG TYR A 3 -0.201 2.736 1.554 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.041 2.845 2.151 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.537 3.658 0.574 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.915 3.837 1.787 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.335 4.648 0.203 1.00 0.00 C ATOM 34 CZ TYR A 3 1.561 4.736 0.812 1.00 0.00 C ATOM 35 OH TYR A 3 2.436 5.730 0.450 1.00 0.00 O ATOM 0 H TYR A 3 -3.690 1.136 2.941 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.041 1.713 4.100 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.660 0.699 1.965 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.967 1.597 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.327 2.138 2.916 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.503 3.595 0.095 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.880 3.911 2.266 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.058 5.355 -0.565 1.00 0.00 H new ATOM 0 HH TYR A 3 1.989 6.600 0.518 1.00 0.00 H new ATOM 45 N THR A 4 -1.574 4.163 4.012 1.00 0.00 N ATOM 46 CA THR A 4 -2.008 5.503 4.211 1.00 0.00 C ATOM 47 C THR A 4 -1.163 6.460 3.393 1.00 0.00 C ATOM 48 O THR A 4 0.064 6.477 3.508 1.00 0.00 O ATOM 49 CB THR A 4 -1.936 5.858 5.697 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.628 4.836 6.435 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.598 7.200 5.962 1.00 0.00 C ATOM 0 H THR A 4 -0.613 3.978 4.299 1.00 0.00 H new ATOM 0 HA THR A 4 -3.042 5.593 3.879 1.00 0.00 H new ATOM 0 HB THR A 4 -0.892 5.923 6.004 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.593 5.043 7.392 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.535 7.433 7.025 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.089 7.976 5.390 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.645 7.155 5.661 1.00 0.00 H new ATOM 59 N CYS A 5 -1.813 7.216 2.552 1.00 0.00 N ATOM 60 CA CYS A 5 -1.147 8.206 1.766 1.00 0.00 C ATOM 61 C CYS A 5 -1.849 9.522 2.012 1.00 0.00 C ATOM 62 O CYS A 5 -2.868 9.812 1.382 1.00 0.00 O ATOM 63 CB CYS A 5 -1.189 7.849 0.281 1.00 0.00 C ATOM 64 SG CYS A 5 -0.047 8.835 -0.747 1.00 0.00 S ATOM 0 H CYS A 5 -2.819 7.160 2.395 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.096 8.267 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.948 6.792 0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.206 7.987 -0.088 1.00 0.00 H new HETATM 69 N DPR A 6 -1.340 10.330 2.945 1.00 0.00 N HETATM 70 CA DPR A 6 -2.017 11.550 3.381 1.00 0.00 C HETATM 71 CB DPR A 6 -1.122 12.052 4.514 1.00 0.00 C HETATM 72 CG DPR A 6 0.216 11.502 4.196 1.00 0.00 C HETATM 73 CD DPR A 6 -0.048 10.146 3.634 1.00 0.00 C HETATM 74 C DPR A 6 -3.423 11.209 3.919 1.00 0.00 C HETATM 75 O DPR A 6 -3.575 10.318 4.772 1.00 0.00 O HETATM 0 HG3 DPR A 6 0.741 12.132 3.478 1.00 0.00 H new HETATM 0 HG2 DPR A 6 0.841 11.445 5.087 1.00 0.00 H new HETATM 0 HD3 DPR A 6 -0.109 9.388 4.415 1.00 0.00 H new HETATM 0 HD2 DPR A 6 0.737 9.832 2.946 1.00 0.00 H new HETATM 0 HB3 DPR A 6 -1.105 13.141 4.554 1.00 0.00 H new HETATM 0 HB2 DPR A 6 -1.475 11.703 5.484 1.00 0.00 H new HETATM 0 HA DPR A 6 -2.156 12.281 2.585 1.00 0.00 H new ATOM 83 N PRO A 7 -4.468 11.855 3.395 1.00 0.00 N ATOM 84 CA PRO A 7 -5.841 11.579 3.796 1.00 0.00 C ATOM 85 C PRO A 7 -6.452 10.407 3.000 1.00 0.00 C ATOM 86 O PRO A 7 -7.623 10.058 3.179 1.00 0.00 O ATOM 87 CB PRO A 7 -6.555 12.881 3.467 1.00 0.00 C ATOM 88 CG PRO A 7 -5.827 13.424 2.284 1.00 0.00 C ATOM 89 CD PRO A 7 -4.401 12.934 2.390 1.00 0.00 C ATOM 0 HA PRO A 7 -5.921 11.282 4.842 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.607 12.709 3.240 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.519 13.575 4.307 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.286 13.082 1.356 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.862 14.513 2.274 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.033 12.565 1.432 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.727 13.731 2.704 1.00 0.00 H new ATOM 97 N GLN A 8 -5.656 9.806 2.140 1.00 0.00 N ATOM 98 CA GLN A 8 -6.097 8.700 1.325 1.00 0.00 C ATOM 99 C GLN A 8 -5.782 7.383 2.017 1.00 0.00 C ATOM 100 O GLN A 8 -4.612 7.060 2.267 1.00 0.00 O ATOM 101 CB GLN A 8 -5.418 8.728 -0.049 1.00 0.00 C ATOM 102 CG GLN A 8 -5.720 9.961 -0.885 1.00 0.00 C ATOM 103 CD GLN A 8 -4.947 9.977 -2.191 1.00 0.00 C ATOM 104 OE1 GLN A 8 -5.405 9.454 -3.209 1.00 0.00 O ATOM 105 NE2 GLN A 8 -3.779 10.568 -2.180 1.00 0.00 N ATOM 0 H GLN A 8 -4.683 10.073 1.988 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.174 8.792 1.186 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.340 8.658 0.093 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.724 7.844 -0.608 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.788 10.000 -1.098 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.477 10.855 -0.311 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.430 10.991 -1.320 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.218 10.606 -3.031 1.00 0.00 H new ATOM 114 N THR A 9 -6.806 6.656 2.355 1.00 0.00 N ATOM 115 CA THR A 9 -6.652 5.350 2.931 1.00 0.00 C ATOM 116 C THR A 9 -6.802 4.320 1.828 1.00 0.00 C ATOM 117 O THR A 9 -7.885 4.136 1.254 1.00 0.00 O ATOM 118 CB THR A 9 -7.671 5.118 4.064 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.513 6.152 5.057 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.461 3.760 4.721 1.00 0.00 C ATOM 0 H THR A 9 -7.775 6.952 2.239 1.00 0.00 H new ATOM 0 HA THR A 9 -5.663 5.259 3.380 1.00 0.00 H new ATOM 0 HB THR A 9 -8.674 5.145 3.639 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.159 6.012 5.780 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.194 3.623 5.516 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.583 2.973 3.977 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.456 3.710 5.141 1.00 0.00 H new ATOM 128 N TYR A 10 -5.719 3.681 1.536 1.00 0.00 N ATOM 129 CA TYR A 10 -5.622 2.787 0.440 1.00 0.00 C ATOM 130 C TYR A 10 -5.735 1.355 0.931 1.00 0.00 C ATOM 131 O TYR A 10 -4.879 0.877 1.671 1.00 0.00 O ATOM 132 CB TYR A 10 -4.264 2.998 -0.226 1.00 0.00 C ATOM 133 CG TYR A 10 -4.134 2.399 -1.590 1.00 0.00 C ATOM 134 CD1 TYR A 10 -4.272 3.197 -2.690 1.00 0.00 C ATOM 135 CD2 TYR A 10 -3.886 1.048 -1.775 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.168 2.683 -3.964 1.00 0.00 C ATOM 137 CE2 TYR A 10 -3.777 0.514 -3.044 1.00 0.00 C ATOM 138 CZ TYR A 10 -3.920 1.340 -4.137 1.00 0.00 C ATOM 139 OH TYR A 10 -3.804 0.829 -5.405 1.00 0.00 O ATOM 0 H TYR A 10 -4.855 3.771 2.070 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.426 2.975 -0.271 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.071 4.069 -0.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.491 2.576 0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.466 4.251 -2.558 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.776 0.404 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.280 3.330 -4.822 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.582 -0.540 -3.178 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.628 -0.134 -5.355 1.00 0.00 H new ATOM 149 N THR A 11 -6.764 0.686 0.528 1.00 0.00 N ATOM 150 CA THR A 11 -6.946 -0.688 0.880 1.00 0.00 C ATOM 151 C THR A 11 -6.277 -1.536 -0.182 1.00 0.00 C ATOM 152 O THR A 11 -6.502 -1.337 -1.382 1.00 0.00 O ATOM 153 CB THR A 11 -8.442 -1.022 0.960 1.00 0.00 C ATOM 154 OG1 THR A 11 -9.084 -0.036 1.786 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.657 -2.401 1.574 1.00 0.00 C ATOM 0 H THR A 11 -7.505 1.075 -0.056 1.00 0.00 H new ATOM 0 HA THR A 11 -6.504 -0.888 1.856 1.00 0.00 H new ATOM 0 HB THR A 11 -8.863 -1.021 -0.046 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.042 -0.234 1.847 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.725 -2.616 1.621 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.162 -3.154 0.961 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.239 -2.420 2.580 1.00 0.00 H new ATOM 163 N PHE A 12 -5.426 -2.430 0.237 1.00 0.00 N ATOM 164 CA PHE A 12 -4.712 -3.228 -0.696 1.00 0.00 C ATOM 165 C PHE A 12 -5.289 -4.648 -0.677 1.00 0.00 C ATOM 166 O PHE A 12 -5.449 -5.231 0.399 1.00 0.00 O ATOM 167 CB PHE A 12 -3.230 -3.238 -0.331 1.00 0.00 C ATOM 168 CG PHE A 12 -2.337 -3.466 -1.506 1.00 0.00 C ATOM 169 CD1 PHE A 12 -2.221 -4.711 -2.058 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.636 -2.418 -2.070 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.426 -4.927 -3.156 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.827 -2.623 -3.167 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.724 -3.882 -3.713 1.00 0.00 C ATOM 0 H PHE A 12 -5.216 -2.618 1.217 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.814 -2.818 -1.701 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.971 -2.288 0.135 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.050 -4.016 0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.763 -5.538 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.723 -1.428 -1.647 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.351 -5.916 -3.583 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.276 -1.799 -3.596 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.095 -4.050 -4.575 1.00 0.00 H new ATOM 183 N PRO A 13 -5.634 -5.208 -1.857 1.00 0.00 N ATOM 184 CA PRO A 13 -6.231 -6.552 -1.974 1.00 0.00 C ATOM 185 C PRO A 13 -5.378 -7.672 -1.354 1.00 0.00 C ATOM 186 O PRO A 13 -5.852 -8.425 -0.492 1.00 0.00 O ATOM 187 CB PRO A 13 -6.367 -6.769 -3.491 1.00 0.00 C ATOM 188 CG PRO A 13 -5.518 -5.717 -4.124 1.00 0.00 C ATOM 189 CD PRO A 13 -5.507 -4.562 -3.175 1.00 0.00 C ATOM 0 HA PRO A 13 -7.174 -6.597 -1.429 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.033 -7.767 -3.776 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.406 -6.678 -3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.507 -6.086 -4.300 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.922 -5.421 -5.092 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.586 -3.985 -3.254 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.331 -3.875 -3.368 1.00 0.00 H new ATOM 197 N THR A 14 -4.152 -7.781 -1.786 1.00 0.00 N ATOM 198 CA THR A 14 -3.259 -8.811 -1.341 1.00 0.00 C ATOM 199 C THR A 14 -2.213 -8.247 -0.374 1.00 0.00 C ATOM 200 O THR A 14 -1.443 -7.357 -0.729 1.00 0.00 O ATOM 201 CB THR A 14 -2.593 -9.442 -2.570 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.253 -8.398 -3.501 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.524 -10.437 -3.240 1.00 0.00 C ATOM 0 H THR A 14 -3.740 -7.145 -2.469 1.00 0.00 H new ATOM 0 HA THR A 14 -3.817 -9.574 -0.798 1.00 0.00 H new ATOM 0 HB THR A 14 -1.696 -9.974 -2.253 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.815 -8.789 -4.285 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.029 -10.871 -4.109 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.779 -11.228 -2.535 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.434 -9.927 -3.558 1.00 0.00 H new ATOM 211 N CYS A 15 -2.176 -8.764 0.835 1.00 0.00 N ATOM 212 CA CYS A 15 -1.279 -8.239 1.851 1.00 0.00 C ATOM 213 C CYS A 15 0.190 -8.507 1.504 1.00 0.00 C ATOM 214 O CYS A 15 1.072 -7.700 1.833 1.00 0.00 O ATOM 215 CB CYS A 15 -1.622 -8.785 3.229 1.00 0.00 C ATOM 216 SG CYS A 15 -0.816 -7.885 4.589 1.00 0.00 S ATOM 0 H CYS A 15 -2.754 -9.546 1.142 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.419 -7.158 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.702 -8.745 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.333 -9.835 3.277 1.00 0.00 H new ATOM 221 N GLU A 16 0.446 -9.611 0.810 1.00 0.00 N ATOM 222 CA GLU A 16 1.797 -9.943 0.359 1.00 0.00 C ATOM 223 C GLU A 16 2.322 -8.853 -0.563 1.00 0.00 C ATOM 224 O GLU A 16 3.479 -8.454 -0.473 1.00 0.00 O ATOM 225 CB GLU A 16 1.841 -11.298 -0.365 1.00 0.00 C ATOM 226 CG GLU A 16 1.679 -12.538 0.523 1.00 0.00 C ATOM 227 CD GLU A 16 0.414 -12.561 1.332 1.00 0.00 C ATOM 228 OE1 GLU A 16 0.494 -12.584 2.566 1.00 0.00 O ATOM 229 OE2 GLU A 16 -0.679 -12.541 0.741 1.00 0.00 O ATOM 0 H GLU A 16 -0.264 -10.294 0.546 1.00 0.00 H new ATOM 0 HA GLU A 16 2.430 -10.014 1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.055 -11.310 -1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.791 -11.375 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.709 -13.427 -0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.530 -12.598 1.201 1.00 0.00 H new ATOM 236 N GLU A 17 1.450 -8.343 -1.410 1.00 0.00 N ATOM 237 CA GLU A 17 1.812 -7.299 -2.327 1.00 0.00 C ATOM 238 C GLU A 17 1.790 -5.937 -1.657 1.00 0.00 C ATOM 239 O GLU A 17 2.564 -5.072 -2.010 1.00 0.00 O ATOM 240 CB GLU A 17 0.935 -7.334 -3.555 1.00 0.00 C ATOM 241 CG GLU A 17 1.224 -8.503 -4.458 1.00 0.00 C ATOM 242 CD GLU A 17 0.188 -8.671 -5.521 1.00 0.00 C ATOM 243 OE1 GLU A 17 0.207 -7.936 -6.530 1.00 0.00 O ATOM 244 OE2 GLU A 17 -0.673 -9.572 -5.374 1.00 0.00 O ATOM 0 H GLU A 17 0.478 -8.644 -1.476 1.00 0.00 H new ATOM 0 HA GLU A 17 2.838 -7.477 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.110 -7.371 -3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.069 -6.409 -4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.200 -8.366 -4.924 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.280 -9.414 -3.862 1.00 0.00 H new ATOM 251 N ALA A 18 0.937 -5.774 -0.657 1.00 0.00 N ATOM 252 CA ALA A 18 0.842 -4.522 0.114 1.00 0.00 C ATOM 253 C ALA A 18 2.176 -4.180 0.767 1.00 0.00 C ATOM 254 O ALA A 18 2.560 -3.011 0.868 1.00 0.00 O ATOM 255 CB ALA A 18 -0.230 -4.641 1.188 1.00 0.00 C ATOM 0 H ALA A 18 0.288 -6.498 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 18 0.575 -3.724 -0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.288 -3.708 1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.193 -4.843 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.023 -5.457 1.865 1.00 0.00 H new ATOM 261 N LYS A 19 2.877 -5.209 1.189 1.00 0.00 N ATOM 262 CA LYS A 19 4.171 -5.061 1.833 1.00 0.00 C ATOM 263 C LYS A 19 5.308 -5.156 0.813 1.00 0.00 C ATOM 264 O LYS A 19 6.472 -4.962 1.145 1.00 0.00 O ATOM 265 CB LYS A 19 4.332 -6.118 2.922 1.00 0.00 C ATOM 266 CG LYS A 19 3.281 -6.019 4.024 1.00 0.00 C ATOM 267 CD LYS A 19 3.448 -7.105 5.076 1.00 0.00 C ATOM 268 CE LYS A 19 3.219 -8.499 4.508 1.00 0.00 C ATOM 269 NZ LYS A 19 3.384 -9.540 5.538 1.00 0.00 N ATOM 0 H LYS A 19 2.568 -6.177 1.097 1.00 0.00 H new ATOM 0 HA LYS A 19 4.220 -4.073 2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.279 -7.108 2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.323 -6.023 3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.347 -5.041 4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.287 -6.092 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.451 -7.047 5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.748 -6.928 5.892 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.216 -8.560 4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.919 -8.679 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.221 -10.476 5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.349 -9.498 5.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.699 -9.382 6.304 1.00 0.00 H new ATOM 283 N LYS A 20 4.957 -5.437 -0.417 1.00 0.00 N ATOM 284 CA LYS A 20 5.924 -5.601 -1.481 1.00 0.00 C ATOM 285 C LYS A 20 5.992 -4.329 -2.307 1.00 0.00 C ATOM 286 O LYS A 20 7.062 -3.754 -2.500 1.00 0.00 O ATOM 287 CB LYS A 20 5.501 -6.779 -2.355 1.00 0.00 C ATOM 288 CG LYS A 20 6.348 -7.031 -3.584 1.00 0.00 C ATOM 289 CD LYS A 20 5.820 -8.240 -4.338 1.00 0.00 C ATOM 290 CE LYS A 20 6.562 -8.463 -5.639 1.00 0.00 C ATOM 291 NZ LYS A 20 8.014 -8.579 -5.443 1.00 0.00 N ATOM 0 H LYS A 20 3.989 -5.560 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 20 6.911 -5.798 -1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.507 -7.681 -1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.471 -6.618 -2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.335 -6.154 -4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.385 -7.197 -3.293 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.912 -9.127 -3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.758 -8.104 -4.544 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.189 -9.369 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.355 -7.636 -6.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.459 -8.897 -6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.403 -7.653 -5.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.209 -9.269 -4.690 1.00 0.00 H new ATOM 305 N MET A 21 4.841 -3.895 -2.770 1.00 0.00 N ATOM 306 CA MET A 21 4.705 -2.724 -3.596 1.00 0.00 C ATOM 307 C MET A 21 4.826 -1.491 -2.735 1.00 0.00 C ATOM 308 O MET A 21 3.946 -1.197 -1.922 1.00 0.00 O ATOM 309 CB MET A 21 3.352 -2.749 -4.334 1.00 0.00 C ATOM 310 CG MET A 21 3.100 -1.547 -5.235 1.00 0.00 C ATOM 311 SD MET A 21 4.417 -1.325 -6.458 1.00 0.00 S ATOM 312 CE MET A 21 3.834 0.113 -7.347 1.00 0.00 C ATOM 0 H MET A 21 3.954 -4.360 -2.576 1.00 0.00 H new ATOM 0 HA MET A 21 5.496 -2.710 -4.345 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.298 -3.656 -4.936 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.552 -2.808 -3.596 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.147 -1.673 -5.748 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.017 -0.648 -4.625 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.545 0.368 -8.133 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.863 -0.104 -7.792 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.738 0.952 -6.658 1.00 0.00 H new ATOM 322 N LYS A 22 5.919 -0.811 -2.873 1.00 0.00 N ATOM 323 CA LYS A 22 6.191 0.354 -2.084 1.00 0.00 C ATOM 324 C LYS A 22 5.639 1.596 -2.756 1.00 0.00 C ATOM 325 O LYS A 22 5.958 1.898 -3.924 1.00 0.00 O ATOM 326 CB LYS A 22 7.691 0.494 -1.841 1.00 0.00 C ATOM 327 CG LYS A 22 8.062 1.640 -0.908 1.00 0.00 C ATOM 328 CD LYS A 22 9.565 1.738 -0.689 1.00 0.00 C ATOM 329 CE LYS A 22 10.129 0.477 -0.054 1.00 0.00 C ATOM 330 NZ LYS A 22 11.567 0.597 0.242 1.00 0.00 N ATOM 0 H LYS A 22 6.654 -1.047 -3.539 1.00 0.00 H new ATOM 0 HA LYS A 22 5.695 0.241 -1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.070 -0.439 -1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.192 0.641 -2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.695 2.578 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.565 1.501 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.060 1.916 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.784 2.595 -0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.587 0.263 0.867 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.967 -0.368 -0.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.907 -0.286 0.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.089 0.775 -0.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.721 1.386 0.901 1.00 0.00 H new ATOM 344 N LYS A 23 4.828 2.302 -2.036 1.00 0.00 N ATOM 345 CA LYS A 23 4.214 3.512 -2.511 1.00 0.00 C ATOM 346 C LYS A 23 4.842 4.686 -1.795 1.00 0.00 C ATOM 347 O LYS A 23 5.404 4.517 -0.711 1.00 0.00 O ATOM 348 CB LYS A 23 2.718 3.466 -2.239 1.00 0.00 C ATOM 349 CG LYS A 23 1.966 2.400 -3.018 1.00 0.00 C ATOM 350 CD LYS A 23 0.543 2.280 -2.509 1.00 0.00 C ATOM 351 CE LYS A 23 -0.304 1.374 -3.374 1.00 0.00 C ATOM 352 NZ LYS A 23 -0.514 1.928 -4.730 1.00 0.00 N ATOM 0 H LYS A 23 4.565 2.054 -1.082 1.00 0.00 H new ATOM 0 HA LYS A 23 4.368 3.616 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.561 3.298 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.289 4.440 -2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.960 2.652 -4.079 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.476 1.442 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.556 1.896 -1.489 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.089 3.270 -2.471 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.175 0.398 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.270 1.217 -2.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.529 1.920 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.160 2.905 -4.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.001 1.349 -5.425 1.00 0.00 H new ATOM 366 N ARG A 24 4.776 5.847 -2.386 1.00 0.00 N ATOM 367 CA ARG A 24 5.359 7.030 -1.803 1.00 0.00 C ATOM 368 C ARG A 24 4.428 8.200 -2.085 1.00 0.00 C ATOM 369 O ARG A 24 3.736 8.208 -3.115 1.00 0.00 O ATOM 370 CB ARG A 24 6.759 7.245 -2.397 1.00 0.00 C ATOM 371 CG ARG A 24 7.573 8.376 -1.787 1.00 0.00 C ATOM 372 CD ARG A 24 8.981 8.393 -2.370 1.00 0.00 C ATOM 373 NE ARG A 24 8.964 8.550 -3.830 1.00 0.00 N ATOM 374 CZ ARG A 24 9.690 7.841 -4.708 1.00 0.00 C ATOM 375 NH1 ARG A 24 10.530 6.903 -4.295 1.00 0.00 N ATOM 376 NH2 ARG A 24 9.564 8.074 -6.005 1.00 0.00 N ATOM 0 H ARG A 24 4.318 6.003 -3.284 1.00 0.00 H new ATOM 0 HA ARG A 24 5.475 6.932 -0.724 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.324 6.319 -2.291 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.654 7.434 -3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.082 9.330 -1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.622 8.254 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.550 9.208 -1.923 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.494 7.467 -2.110 1.00 0.00 H new ATOM 0 HE ARG A 24 8.343 9.264 -4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.631 6.712 -3.298 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.075 6.372 -4.974 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.917 8.790 -6.334 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.114 7.537 -6.675 1.00 0.00 H new ATOM 390 N CYS A 25 4.375 9.141 -1.186 1.00 0.00 N ATOM 391 CA CYS A 25 3.477 10.260 -1.308 1.00 0.00 C ATOM 392 C CYS A 25 4.282 11.543 -1.440 1.00 0.00 C ATOM 393 O CYS A 25 4.333 12.117 -2.546 1.00 0.00 O ATOM 394 CB CYS A 25 2.558 10.324 -0.085 1.00 0.00 C ATOM 395 SG CYS A 25 1.700 8.746 0.288 1.00 0.00 S ATOM 396 OXT CYS A 25 4.919 11.960 -0.449 1.00 0.00 O ATOM 0 H CYS A 25 4.953 9.156 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 25 2.859 10.139 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.146 10.620 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.812 11.102 -0.245 1.00 0.00 H new TER 401 CYS A 25