USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -97:sc= 0.889 USER MOD Single : A 17 GLN : amide:sc= 1.19 K(o=1.2,f=-6.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 2.29 (180deg=2.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.149 4.044 -0.667 1.00 0.00 N ATOM 43 CA CYS A 4 -4.734 3.337 0.475 1.00 0.00 C ATOM 44 C CYS A 4 -6.000 4.070 0.892 1.00 0.00 C ATOM 45 O CYS A 4 -6.259 5.224 0.536 1.00 0.00 O ATOM 46 CB CYS A 4 -3.818 3.210 1.706 1.00 0.00 C ATOM 47 SG CYS A 4 -3.149 1.564 2.053 1.00 0.00 S ATOM 0 HA CYS A 4 -4.921 2.318 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.982 3.898 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.376 3.542 2.581 1.00 0.00 H new ATOM 52 N VAL A 5 -6.741 3.401 1.757 1.00 0.00 N ATOM 53 CA VAL A 5 -7.973 3.888 2.350 1.00 0.00 C ATOM 54 C VAL A 5 -7.581 4.670 3.595 1.00 0.00 C ATOM 55 O VAL A 5 -7.819 4.291 4.741 1.00 0.00 O ATOM 56 CB VAL A 5 -8.945 2.735 2.604 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.294 3.299 3.071 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.140 1.945 1.304 1.00 0.00 C ATOM 0 H VAL A 5 -6.491 2.466 2.078 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.519 4.555 1.683 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.543 2.077 3.374 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.988 2.478 3.253 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.153 3.865 3.992 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.701 3.955 2.301 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.832 1.121 1.479 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.546 2.603 0.536 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.181 1.548 0.972 1.00 0.00 H new ATOM 68 N ARG A 6 -6.904 5.776 3.316 1.00 0.00 N ATOM 69 CA ARG A 6 -6.348 6.681 4.312 1.00 0.00 C ATOM 70 C ARG A 6 -5.464 5.900 5.294 1.00 0.00 C ATOM 71 O ARG A 6 -5.678 5.942 6.506 1.00 0.00 O ATOM 72 CB ARG A 6 -7.452 7.508 4.993 1.00 0.00 C ATOM 73 CG ARG A 6 -8.375 8.212 3.985 1.00 0.00 C ATOM 74 CD ARG A 6 -7.720 9.369 3.208 1.00 0.00 C ATOM 75 NE ARG A 6 -8.365 9.560 1.894 1.00 0.00 N ATOM 76 CZ ARG A 6 -8.192 8.751 0.834 1.00 0.00 C ATOM 77 NH1 ARG A 6 -7.259 7.797 0.876 1.00 0.00 N ATOM 78 NH2 ARG A 6 -8.952 8.874 -0.256 1.00 0.00 N ATOM 0 H ARG A 6 -6.721 6.077 2.359 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.704 7.411 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.048 6.855 5.630 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.993 8.254 5.642 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.740 7.474 3.271 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.245 8.597 4.517 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.793 10.288 3.789 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.659 9.163 3.069 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.985 10.362 1.782 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.682 7.685 1.709 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.124 7.181 0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.677 9.590 -0.294 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.807 8.252 -1.051 1.00 0.00 H new ATOM 92 N GLY A 7 -4.508 5.151 4.730 1.00 0.00 N ATOM 93 CA GLY A 7 -3.412 4.496 5.426 1.00 0.00 C ATOM 94 C GLY A 7 -3.672 3.049 5.855 1.00 0.00 C ATOM 95 O GLY A 7 -2.944 2.525 6.692 1.00 0.00 O ATOM 0 H GLY A 7 -4.484 4.982 3.724 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.534 4.513 4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.167 5.081 6.313 1.00 0.00 H new ATOM 99 N ARG A 8 -4.697 2.393 5.300 1.00 0.00 N ATOM 100 CA ARG A 8 -5.109 1.028 5.524 1.00 0.00 C ATOM 101 C ARG A 8 -5.613 0.531 4.176 1.00 0.00 C ATOM 102 O ARG A 8 -6.169 1.321 3.418 1.00 0.00 O ATOM 103 CB ARG A 8 -6.269 1.005 6.515 1.00 0.00 C ATOM 104 CG ARG A 8 -5.769 1.670 7.790 1.00 0.00 C ATOM 105 CD ARG A 8 -6.804 1.676 8.924 1.00 0.00 C ATOM 106 NE ARG A 8 -7.066 3.053 9.396 1.00 0.00 N ATOM 107 CZ ARG A 8 -7.313 4.068 8.549 1.00 0.00 C ATOM 108 NH1 ARG A 8 -7.889 3.796 7.375 1.00 0.00 N ATOM 109 NH2 ARG A 8 -6.908 5.307 8.835 1.00 0.00 N ATOM 0 H ARG A 8 -5.305 2.857 4.625 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.296 0.418 5.919 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.131 1.537 6.114 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.589 -0.018 6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.871 1.155 8.131 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.481 2.697 7.566 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.733 1.224 8.576 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.444 1.066 9.753 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.059 3.239 10.399 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.132 2.834 7.137 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.086 4.550 6.717 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.406 5.492 9.703 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.101 6.069 8.185 1.00 0.00 H new ATOM 123 N CYS A 9 -5.436 -0.748 3.879 1.00 0.00 N ATOM 124 CA CYS A 9 -6.081 -1.438 2.769 1.00 0.00 C ATOM 125 C CYS A 9 -6.583 -2.790 3.280 1.00 0.00 C ATOM 126 O CYS A 9 -6.214 -3.185 4.387 1.00 0.00 O ATOM 127 CB CYS A 9 -5.115 -1.630 1.598 1.00 0.00 C ATOM 128 SG CYS A 9 -5.420 -0.564 0.173 1.00 0.00 S ATOM 0 H CYS A 9 -4.820 -1.354 4.421 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.914 -0.840 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.099 -1.455 1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.165 -2.669 1.272 1.00 0.00 H new ATOM 133 N PRO A 10 -7.419 -3.504 2.506 1.00 0.00 N ATOM 134 CA PRO A 10 -7.935 -4.802 2.904 1.00 0.00 C ATOM 135 C PRO A 10 -6.836 -5.846 3.099 1.00 0.00 C ATOM 136 O PRO A 10 -5.677 -5.637 2.741 1.00 0.00 O ATOM 137 CB PRO A 10 -8.884 -5.242 1.784 1.00 0.00 C ATOM 138 CG PRO A 10 -9.274 -3.933 1.107 1.00 0.00 C ATOM 139 CD PRO A 10 -8.000 -3.100 1.235 1.00 0.00 C ATOM 0 HA PRO A 10 -8.435 -4.718 3.869 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.394 -5.922 1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.756 -5.764 2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.557 -4.084 0.065 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.121 -3.457 1.602 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.316 -3.293 0.408 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.222 -2.033 1.223 1.00 0.00 H new ATOM 147 N SER A 11 -7.249 -6.982 3.665 1.00 0.00 N ATOM 148 CA SER A 11 -6.509 -8.234 3.784 1.00 0.00 C ATOM 149 C SER A 11 -4.999 -8.079 3.944 1.00 0.00 C ATOM 150 O SER A 11 -4.210 -8.721 3.249 1.00 0.00 O ATOM 151 CB SER A 11 -6.895 -9.172 2.632 1.00 0.00 C ATOM 152 OG SER A 11 -6.591 -8.563 1.392 1.00 0.00 O ATOM 0 H SER A 11 -8.177 -7.053 4.082 1.00 0.00 H new ATOM 0 HA SER A 11 -6.809 -8.687 4.729 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.358 -10.116 2.725 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.959 -9.404 2.682 1.00 0.00 H new ATOM 0 HG SER A 11 -6.838 -9.167 0.661 1.00 0.00 H new ATOM 158 N GLY A 12 -4.616 -7.247 4.904 1.00 0.00 N ATOM 159 CA GLY A 12 -3.235 -6.961 5.255 1.00 0.00 C ATOM 160 C GLY A 12 -2.382 -6.607 4.035 1.00 0.00 C ATOM 161 O GLY A 12 -1.311 -7.188 3.843 1.00 0.00 O ATOM 0 H GLY A 12 -5.285 -6.735 5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.208 -6.135 5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.804 -7.827 5.757 1.00 0.00 H new ATOM 165 N MET A 13 -2.872 -5.711 3.180 1.00 0.00 N ATOM 166 CA MET A 13 -2.054 -5.096 2.140 1.00 0.00 C ATOM 167 C MET A 13 -1.200 -4.004 2.785 1.00 0.00 C ATOM 168 O MET A 13 -1.670 -3.319 3.692 1.00 0.00 O ATOM 169 CB MET A 13 -2.941 -4.502 1.051 1.00 0.00 C ATOM 170 CG MET A 13 -3.650 -5.563 0.205 1.00 0.00 C ATOM 171 SD MET A 13 -4.795 -4.868 -1.013 1.00 0.00 S ATOM 172 CE MET A 13 -5.693 -6.363 -1.482 1.00 0.00 C ATOM 0 H MET A 13 -3.841 -5.393 3.189 1.00 0.00 H new ATOM 0 HA MET A 13 -1.412 -5.846 1.678 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.688 -3.856 1.512 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.334 -3.873 0.400 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.902 -6.163 -0.313 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.198 -6.236 0.865 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.445 -6.116 -2.232 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.995 -7.092 -1.894 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.182 -6.785 -0.604 1.00 0.00 H new ATOM 182 N CYS A 14 0.039 -3.820 2.321 1.00 0.00 N ATOM 183 CA CYS A 14 0.865 -2.718 2.793 1.00 0.00 C ATOM 184 C CYS A 14 0.512 -1.492 1.967 1.00 0.00 C ATOM 185 O CYS A 14 0.399 -1.597 0.745 1.00 0.00 O ATOM 186 CB CYS A 14 2.358 -2.999 2.595 1.00 0.00 C ATOM 187 SG CYS A 14 3.123 -4.235 3.668 1.00 0.00 S ATOM 0 H CYS A 14 0.485 -4.417 1.625 1.00 0.00 H new ATOM 0 HA CYS A 14 0.678 -2.575 3.857 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.507 -3.312 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.897 -2.061 2.725 1.00 0.00 H new ATOM 192 N CYS A 15 0.365 -0.330 2.606 1.00 0.00 N ATOM 193 CA CYS A 15 0.296 0.917 1.859 1.00 0.00 C ATOM 194 C CYS A 15 1.679 1.180 1.270 1.00 0.00 C ATOM 195 O CYS A 15 2.682 0.914 1.930 1.00 0.00 O ATOM 196 CB CYS A 15 -0.192 2.095 2.708 1.00 0.00 C ATOM 197 SG CYS A 15 -1.754 1.830 3.574 1.00 0.00 S ATOM 0 H CYS A 15 0.293 -0.231 3.619 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.444 0.819 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.576 2.334 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.297 2.967 2.063 1.00 0.00 H new ATOM 202 N SER A 16 1.764 1.646 0.027 1.00 0.00 N ATOM 203 CA SER A 16 3.022 1.771 -0.694 1.00 0.00 C ATOM 204 C SER A 16 3.870 2.940 -0.167 1.00 0.00 C ATOM 205 O SER A 16 3.525 3.605 0.817 1.00 0.00 O ATOM 206 CB SER A 16 2.717 1.951 -2.185 1.00 0.00 C ATOM 207 OG SER A 16 1.625 1.137 -2.559 1.00 0.00 O ATOM 0 H SER A 16 0.952 1.950 -0.511 1.00 0.00 H new ATOM 0 HA SER A 16 3.608 0.865 -0.540 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.490 2.996 -2.394 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.594 1.691 -2.778 1.00 0.00 H new ATOM 0 HG SER A 16 1.958 0.306 -2.958 1.00 0.00 H new ATOM 213 N GLN A 17 4.986 3.212 -0.840 1.00 0.00 N ATOM 214 CA GLN A 17 5.772 4.420 -0.624 1.00 0.00 C ATOM 215 C GLN A 17 5.029 5.666 -1.124 1.00 0.00 C ATOM 216 O GLN A 17 5.154 6.739 -0.545 1.00 0.00 O ATOM 217 CB GLN A 17 7.214 4.263 -1.081 1.00 0.00 C ATOM 218 CG GLN A 17 7.308 4.070 -2.573 1.00 0.00 C ATOM 219 CD GLN A 17 7.161 2.609 -2.984 1.00 0.00 C ATOM 220 OE1 GLN A 17 6.045 2.132 -3.179 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.263 1.874 -3.057 1.00 0.00 N ATOM 0 H GLN A 17 5.371 2.595 -1.555 1.00 0.00 H new ATOM 0 HA GLN A 17 5.876 4.586 0.448 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.786 5.145 -0.791 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.665 3.410 -0.575 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.534 4.661 -3.062 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.268 4.448 -2.925 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.174 2.302 -2.889 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.200 0.881 -3.281 1.00 0.00 H new ATOM 230 N PHE A 18 4.177 5.497 -2.139 1.00 0.00 N ATOM 231 CA PHE A 18 3.390 6.497 -2.791 1.00 0.00 C ATOM 232 C PHE A 18 2.004 6.614 -2.155 1.00 0.00 C ATOM 233 O PHE A 18 1.108 7.230 -2.723 1.00 0.00 O ATOM 234 CB PHE A 18 3.258 5.988 -4.210 1.00 0.00 C ATOM 235 CG PHE A 18 4.506 5.443 -4.884 1.00 0.00 C ATOM 236 CD1 PHE A 18 5.614 6.284 -5.096 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.560 4.097 -5.295 1.00 0.00 C ATOM 238 CE1 PHE A 18 6.780 5.777 -5.695 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.727 3.592 -5.895 1.00 0.00 C ATOM 240 CZ PHE A 18 6.839 4.429 -6.088 1.00 0.00 C ATOM 0 H PHE A 18 4.022 4.574 -2.544 1.00 0.00 H new ATOM 0 HA PHE A 18 3.846 7.485 -2.723 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.503 5.201 -4.215 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.874 6.802 -4.824 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.568 7.321 -4.798 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.705 3.453 -5.149 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.631 6.423 -5.853 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.769 2.559 -6.208 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.739 4.037 -6.538 1.00 0.00 H new ATOM 250 N GLY A 19 1.806 5.945 -1.018 1.00 0.00 N ATOM 251 CA GLY A 19 0.543 5.874 -0.324 1.00 0.00 C ATOM 252 C GLY A 19 -0.551 5.200 -1.157 1.00 0.00 C ATOM 253 O GLY A 19 -1.738 5.439 -0.942 1.00 0.00 O ATOM 0 H GLY A 19 2.549 5.426 -0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.675 5.324 0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.222 6.881 -0.057 1.00 0.00 H new ATOM 257 N TYR A 20 -0.137 4.299 -2.055 1.00 0.00 N ATOM 258 CA TYR A 20 -1.000 3.376 -2.784 1.00 0.00 C ATOM 259 C TYR A 20 -1.061 2.129 -1.907 1.00 0.00 C ATOM 260 O TYR A 20 -0.853 2.254 -0.702 1.00 0.00 O ATOM 261 CB TYR A 20 -0.450 3.139 -4.202 1.00 0.00 C ATOM 262 CG TYR A 20 -0.588 4.277 -5.205 1.00 0.00 C ATOM 263 CD1 TYR A 20 -0.840 5.608 -4.811 1.00 0.00 C ATOM 264 CD2 TYR A 20 -0.462 3.980 -6.576 1.00 0.00 C ATOM 265 CE1 TYR A 20 -0.940 6.625 -5.773 1.00 0.00 C ATOM 266 CE2 TYR A 20 -0.620 4.990 -7.540 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.857 6.316 -7.137 1.00 0.00 C ATOM 268 OH TYR A 20 -0.992 7.304 -8.066 1.00 0.00 O ATOM 0 H TYR A 20 0.847 4.192 -2.300 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.009 3.752 -2.954 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.608 2.892 -4.116 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.950 2.263 -4.615 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.957 5.846 -3.764 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.243 2.970 -6.888 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.081 7.649 -5.461 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.559 4.748 -8.591 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.908 6.922 -8.964 1.00 0.00 H new ATOM 278 N CYS A 21 -1.347 0.939 -2.442 1.00 0.00 N ATOM 279 CA CYS A 21 -1.330 -0.255 -1.599 1.00 0.00 C ATOM 280 C CYS A 21 -1.285 -1.575 -2.352 1.00 0.00 C ATOM 281 O CYS A 21 -1.826 -1.676 -3.456 1.00 0.00 O ATOM 282 CB CYS A 21 -2.538 -0.264 -0.657 1.00 0.00 C ATOM 283 SG CYS A 21 -3.984 -1.205 -1.186 1.00 0.00 S ATOM 0 H CYS A 21 -1.585 0.780 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.394 -0.185 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.213 -0.656 0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.847 0.768 -0.493 1.00 0.00 H new ATOM 288 N GLY A 22 -0.709 -2.596 -1.712 1.00 0.00 N ATOM 289 CA GLY A 22 -0.747 -3.974 -2.124 1.00 0.00 C ATOM 290 C GLY A 22 0.107 -4.763 -1.136 1.00 0.00 C ATOM 291 O GLY A 22 0.940 -4.211 -0.418 1.00 0.00 O ATOM 0 H GLY A 22 -0.180 -2.461 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.772 -4.346 -2.130 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.363 -4.083 -3.138 1.00 0.00 H new ATOM 295 N LYS A 23 -0.115 -6.066 -1.080 1.00 0.00 N ATOM 296 CA LYS A 23 0.661 -6.971 -0.248 1.00 0.00 C ATOM 297 C LYS A 23 1.938 -7.351 -1.005 1.00 0.00 C ATOM 298 O LYS A 23 2.022 -8.441 -1.565 1.00 0.00 O ATOM 299 CB LYS A 23 -0.189 -8.202 0.113 1.00 0.00 C ATOM 300 CG LYS A 23 0.527 -9.111 1.128 1.00 0.00 C ATOM 301 CD LYS A 23 -0.162 -10.478 1.268 1.00 0.00 C ATOM 302 CE LYS A 23 -1.614 -10.397 1.756 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.725 -9.770 3.086 1.00 0.00 N ATOM 0 H LYS A 23 -0.847 -6.530 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 23 0.946 -6.492 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.144 -7.876 0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.410 -8.769 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.561 -9.257 0.816 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.554 -8.618 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.141 -10.984 0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.410 -11.093 1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.205 -9.828 1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.039 -11.400 1.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.726 -9.723 3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.198 -10.336 3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.330 -8.809 3.051 1.00 0.00 H new ATOM 317 N GLY A 24 2.947 -6.475 -1.014 1.00 0.00 N ATOM 318 CA GLY A 24 4.253 -6.855 -1.519 1.00 0.00 C ATOM 319 C GLY A 24 5.341 -5.844 -1.169 1.00 0.00 C ATOM 320 O GLY A 24 5.047 -4.703 -0.803 1.00 0.00 O ATOM 0 H GLY A 24 2.879 -5.513 -0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.525 -7.829 -1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.201 -6.965 -2.602 1.00 0.00 H new ATOM 324 N PRO A 25 6.608 -6.268 -1.289 1.00 0.00 N ATOM 325 CA PRO A 25 7.768 -5.543 -0.797 1.00 0.00 C ATOM 326 C PRO A 25 8.016 -4.272 -1.606 1.00 0.00 C ATOM 327 O PRO A 25 8.407 -3.260 -1.032 1.00 0.00 O ATOM 328 CB PRO A 25 8.934 -6.532 -0.889 1.00 0.00 C ATOM 329 CG PRO A 25 8.526 -7.476 -2.022 1.00 0.00 C ATOM 330 CD PRO A 25 7.000 -7.518 -1.920 1.00 0.00 C ATOM 0 HA PRO A 25 7.629 -5.199 0.228 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.873 -6.024 -1.111 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.076 -7.070 0.048 1.00 0.00 H new ATOM 0 HG2 PRO A 25 8.853 -7.103 -2.993 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.964 -8.466 -1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.545 -7.617 -2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.671 -8.373 -1.330 1.00 0.00 H new ATOM 338 N LYS A 26 7.750 -4.324 -2.918 1.00 0.00 N ATOM 339 CA LYS A 26 7.811 -3.186 -3.832 1.00 0.00 C ATOM 340 C LYS A 26 7.132 -1.952 -3.230 1.00 0.00 C ATOM 341 O LYS A 26 7.605 -0.831 -3.401 1.00 0.00 O ATOM 342 CB LYS A 26 7.116 -3.555 -5.153 1.00 0.00 C ATOM 343 CG LYS A 26 7.882 -4.613 -5.961 1.00 0.00 C ATOM 344 CD LYS A 26 7.084 -4.953 -7.231 1.00 0.00 C ATOM 345 CE LYS A 26 7.713 -6.079 -8.068 1.00 0.00 C ATOM 346 NZ LYS A 26 8.992 -5.685 -8.697 1.00 0.00 N ATOM 0 H LYS A 26 7.478 -5.190 -3.383 1.00 0.00 H new ATOM 0 HA LYS A 26 8.859 -2.947 -4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.114 -3.926 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.000 -2.657 -5.759 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.871 -4.239 -6.227 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.031 -5.510 -5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.072 -5.243 -6.948 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.998 -4.058 -7.847 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.880 -6.948 -7.431 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.011 -6.383 -8.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.368 -6.483 -9.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.833 -4.874 -9.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.675 -5.421 -7.959 1.00 0.00 H new ATOM 360 N TYR A 27 6.007 -2.177 -2.549 1.00 0.00 N ATOM 361 CA TYR A 27 5.203 -1.158 -1.914 1.00 0.00 C ATOM 362 C TYR A 27 5.613 -1.012 -0.461 1.00 0.00 C ATOM 363 O TYR A 27 5.843 0.093 0.024 1.00 0.00 O ATOM 364 CB TYR A 27 3.751 -1.625 -2.001 1.00 0.00 C ATOM 365 CG TYR A 27 3.113 -1.586 -3.383 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.545 -0.692 -4.388 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.043 -2.455 -3.655 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.867 -0.624 -5.616 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.359 -2.380 -4.880 1.00 0.00 C ATOM 370 CZ TYR A 27 1.766 -1.459 -5.857 1.00 0.00 C ATOM 371 OH TYR A 27 1.088 -1.380 -7.037 1.00 0.00 O ATOM 0 H TYR A 27 5.625 -3.115 -2.426 1.00 0.00 H new ATOM 0 HA TYR A 27 5.334 -0.192 -2.402 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.697 -2.648 -1.628 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.152 -1.009 -1.330 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.401 -0.058 -4.211 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.744 -3.185 -2.918 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.193 0.071 -6.375 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.519 -3.032 -5.070 1.00 0.00 H new ATOM 0 HH TYR A 27 0.355 -2.030 -7.037 1.00 0.00 H new ATOM 381 N CYS A 28 5.651 -2.127 0.260 1.00 0.00 N ATOM 382 CA CYS A 28 5.849 -2.090 1.702 1.00 0.00 C ATOM 383 C CYS A 28 7.184 -1.422 2.030 1.00 0.00 C ATOM 384 O CYS A 28 7.227 -0.402 2.728 1.00 0.00 O ATOM 385 CB CYS A 28 5.740 -3.496 2.306 1.00 0.00 C ATOM 386 SG CYS A 28 5.042 -3.467 3.969 1.00 0.00 S ATOM 0 H CYS A 28 5.548 -3.064 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 28 5.059 -1.491 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.118 -4.119 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.728 -3.955 2.336 1.00 0.00 H new