USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 Set 1.1: A 4 LYS NZ :NH3+ -145:sc= -0.0812 (180deg=-0.643) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0.0375 USER MOD Single : A 1 CYS N :NH3+ -112:sc= 0.0633 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.0359 (180deg=-0.304) USER MOD Single : A 10 LYS NZ :NH3+ -115:sc= -0.331 (180deg=-0.547) USER MOD Single : A 11 THR OG1 : rot 180:sc=0.000402 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 19 SER OG : rot 60:sc= 0.741 USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= -0.0598 (180deg=-0.462) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.400 6.679 1.154 1.00 0.00 N ATOM 2 CA CYS A 1 -7.107 6.013 0.826 1.00 0.00 C ATOM 3 C CYS A 1 -6.043 6.424 1.854 1.00 0.00 C ATOM 4 O CYS A 1 -6.114 7.484 2.447 1.00 0.00 O ATOM 5 CB CYS A 1 -6.639 6.431 -0.570 1.00 0.00 C ATOM 6 SG CYS A 1 -6.302 8.189 -0.833 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.090 5.965 1.463 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.251 7.370 1.917 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.762 7.168 0.311 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.251 4.933 0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.732 5.874 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.398 6.121 -1.288 1.00 0.00 H new ATOM 13 N LYS A 2 -5.087 5.549 2.018 1.00 0.00 N ATOM 14 CA LYS A 2 -3.955 5.755 2.973 1.00 0.00 C ATOM 15 C LYS A 2 -2.698 6.258 2.242 1.00 0.00 C ATOM 16 O LYS A 2 -2.214 5.621 1.328 1.00 0.00 O ATOM 17 CB LYS A 2 -3.696 4.400 3.683 1.00 0.00 C ATOM 18 CG LYS A 2 -4.805 4.028 4.716 1.00 0.00 C ATOM 19 CD LYS A 2 -6.240 4.041 4.130 1.00 0.00 C ATOM 20 CE LYS A 2 -7.235 3.517 5.180 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.199 4.372 6.401 1.00 0.00 N ATOM 0 H LYS A 2 -5.042 4.666 1.510 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.209 6.520 3.707 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.627 3.611 2.934 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.733 4.442 4.192 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.596 3.036 5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.758 4.726 5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.512 5.053 3.831 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.283 3.422 3.234 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.242 3.508 4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.989 2.488 5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.025 4.161 6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.328 4.178 6.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.219 5.374 6.124 1.00 0.00 H new ATOM 35 N GLY A 3 -2.205 7.394 2.676 1.00 0.00 N ATOM 36 CA GLY A 3 -0.982 8.007 2.060 1.00 0.00 C ATOM 37 C GLY A 3 0.250 7.090 2.136 1.00 0.00 C ATOM 38 O GLY A 3 0.210 6.056 2.769 1.00 0.00 O ATOM 0 H GLY A 3 -2.605 7.932 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.188 8.245 1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.760 8.948 2.564 1.00 0.00 H new ATOM 42 N LYS A 4 1.311 7.500 1.487 1.00 0.00 N ATOM 43 CA LYS A 4 2.582 6.711 1.468 1.00 0.00 C ATOM 44 C LYS A 4 3.093 6.340 2.876 1.00 0.00 C ATOM 45 O LYS A 4 3.135 7.168 3.765 1.00 0.00 O ATOM 46 CB LYS A 4 3.635 7.543 0.716 1.00 0.00 C ATOM 47 CG LYS A 4 3.167 7.773 -0.742 1.00 0.00 C ATOM 48 CD LYS A 4 4.223 8.600 -1.504 1.00 0.00 C ATOM 49 CE LYS A 4 3.746 8.839 -2.952 1.00 0.00 C ATOM 50 NZ LYS A 4 3.545 7.542 -3.659 1.00 0.00 N ATOM 0 H LYS A 4 1.350 8.370 0.956 1.00 0.00 H new ATOM 0 HA LYS A 4 2.391 5.762 0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.783 8.500 1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.595 7.027 0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.013 6.816 -1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.209 8.294 -0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.385 9.554 -1.002 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.178 8.075 -1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.814 9.404 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.480 9.441 -3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.808 7.648 -4.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.140 6.811 -3.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.546 7.261 -3.592 1.00 0.00 H new ATOM 64 N GLY A 5 3.460 5.090 3.015 1.00 0.00 N ATOM 65 CA GLY A 5 3.981 4.545 4.308 1.00 0.00 C ATOM 66 C GLY A 5 2.900 4.390 5.392 1.00 0.00 C ATOM 67 O GLY A 5 3.218 4.056 6.516 1.00 0.00 O ATOM 0 H GLY A 5 3.419 4.404 2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.441 3.574 4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.765 5.204 4.681 1.00 0.00 H new ATOM 71 N ALA A 6 1.661 4.630 5.035 1.00 0.00 N ATOM 72 CA ALA A 6 0.536 4.507 6.021 1.00 0.00 C ATOM 73 C ALA A 6 0.008 3.055 6.077 1.00 0.00 C ATOM 74 O ALA A 6 0.134 2.341 5.101 1.00 0.00 O ATOM 75 CB ALA A 6 -0.580 5.464 5.592 1.00 0.00 C ATOM 0 H ALA A 6 1.377 4.908 4.096 1.00 0.00 H new ATOM 0 HA ALA A 6 0.891 4.764 7.019 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.410 5.393 6.294 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.200 6.485 5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.925 5.196 4.594 1.00 0.00 H new ATOM 81 N PRO A 7 -0.564 2.653 7.198 1.00 0.00 N ATOM 82 CA PRO A 7 -0.981 1.236 7.442 1.00 0.00 C ATOM 83 C PRO A 7 -2.114 0.764 6.502 1.00 0.00 C ATOM 84 O PRO A 7 -3.283 0.809 6.832 1.00 0.00 O ATOM 85 CB PRO A 7 -1.386 1.181 8.923 1.00 0.00 C ATOM 86 CG PRO A 7 -1.564 2.630 9.392 1.00 0.00 C ATOM 87 CD PRO A 7 -0.871 3.538 8.367 1.00 0.00 C ATOM 0 HA PRO A 7 -0.165 0.548 7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.311 0.618 9.049 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.622 0.675 9.513 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.622 2.880 9.471 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.129 2.768 10.382 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.517 4.366 8.075 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.039 3.974 8.780 1.00 0.00 H new ATOM 95 N CYS A 8 -1.695 0.327 5.344 1.00 0.00 N ATOM 96 CA CYS A 8 -2.620 -0.182 4.283 1.00 0.00 C ATOM 97 C CYS A 8 -2.525 -1.707 4.137 1.00 0.00 C ATOM 98 O CYS A 8 -1.933 -2.399 4.942 1.00 0.00 O ATOM 99 CB CYS A 8 -2.233 0.458 2.971 1.00 0.00 C ATOM 100 SG CYS A 8 -0.499 0.179 2.541 1.00 0.00 S ATOM 0 H CYS A 8 -0.710 0.301 5.079 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.643 0.069 4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.868 0.063 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.421 1.530 3.025 1.00 0.00 H new ATOM 105 N ARG A 9 -3.145 -2.150 3.075 1.00 0.00 N ATOM 106 CA ARG A 9 -3.199 -3.577 2.692 1.00 0.00 C ATOM 107 C ARG A 9 -3.306 -3.677 1.160 1.00 0.00 C ATOM 108 O ARG A 9 -4.290 -3.316 0.535 1.00 0.00 O ATOM 109 CB ARG A 9 -4.420 -4.281 3.397 1.00 0.00 C ATOM 110 CG ARG A 9 -5.823 -3.613 3.245 1.00 0.00 C ATOM 111 CD ARG A 9 -5.909 -2.253 3.977 1.00 0.00 C ATOM 112 NE ARG A 9 -5.540 -2.454 5.415 1.00 0.00 N ATOM 113 CZ ARG A 9 -5.594 -1.472 6.281 1.00 0.00 C ATOM 114 NH1 ARG A 9 -5.984 -0.281 5.911 1.00 0.00 N ATOM 115 NH2 ARG A 9 -5.247 -1.720 7.512 1.00 0.00 N ATOM 0 H ARG A 9 -3.641 -1.537 2.428 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.292 -4.086 3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.489 -5.299 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.197 -4.356 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.041 -3.468 2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.587 -4.284 3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.237 -1.531 3.512 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.917 -1.846 3.899 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.240 -3.377 5.727 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.250 -0.110 4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.023 0.477 6.592 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.944 -2.657 7.778 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.278 -0.977 8.210 1.00 0.00 H new ATOM 129 N LYS A 10 -2.222 -4.178 0.618 1.00 0.00 N ATOM 130 CA LYS A 10 -2.088 -4.377 -0.857 1.00 0.00 C ATOM 131 C LYS A 10 -3.110 -5.380 -1.389 1.00 0.00 C ATOM 132 O LYS A 10 -3.267 -5.537 -2.584 1.00 0.00 O ATOM 133 CB LYS A 10 -0.608 -4.815 -1.123 1.00 0.00 C ATOM 134 CG LYS A 10 -0.085 -5.997 -0.247 1.00 0.00 C ATOM 135 CD LYS A 10 -0.864 -7.299 -0.465 1.00 0.00 C ATOM 136 CE LYS A 10 -0.266 -8.432 0.388 1.00 0.00 C ATOM 137 NZ LYS A 10 -0.351 -8.090 1.837 1.00 0.00 N ATOM 0 H LYS A 10 -1.403 -4.465 1.154 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.302 -3.454 -1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.514 -5.095 -2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.041 -3.954 -0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.968 -6.169 -0.471 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.146 -5.716 0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.912 -7.152 -0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.835 -7.575 -1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.800 -9.362 0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.774 -8.598 0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.608 -7.983 2.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.873 -7.198 1.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.847 -8.850 2.345 1.00 0.00 H new ATOM 151 N THR A 11 -3.772 -6.011 -0.451 1.00 0.00 N ATOM 152 CA THR A 11 -4.826 -7.031 -0.727 1.00 0.00 C ATOM 153 C THR A 11 -5.832 -6.434 -1.715 1.00 0.00 C ATOM 154 O THR A 11 -6.418 -7.126 -2.526 1.00 0.00 O ATOM 155 CB THR A 11 -5.496 -7.367 0.610 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.443 -7.881 1.417 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.491 -8.536 0.481 1.00 0.00 C ATOM 0 H THR A 11 -3.614 -5.850 0.544 1.00 0.00 H new ATOM 0 HA THR A 11 -4.413 -7.940 -1.165 1.00 0.00 H new ATOM 0 HB THR A 11 -6.015 -6.487 0.990 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.795 -8.120 2.300 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.942 -8.739 1.452 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.271 -8.273 -0.233 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.965 -9.425 0.132 1.00 0.00 H new ATOM 165 N MET A 12 -5.977 -5.141 -1.586 1.00 0.00 N ATOM 166 CA MET A 12 -6.906 -4.357 -2.448 1.00 0.00 C ATOM 167 C MET A 12 -6.274 -2.993 -2.757 1.00 0.00 C ATOM 168 O MET A 12 -6.949 -2.116 -3.263 1.00 0.00 O ATOM 169 CB MET A 12 -8.244 -4.188 -1.688 1.00 0.00 C ATOM 170 CG MET A 12 -8.006 -3.486 -0.328 1.00 0.00 C ATOM 171 SD MET A 12 -9.455 -3.162 0.706 1.00 0.00 S ATOM 172 CE MET A 12 -9.794 -1.474 0.144 1.00 0.00 C ATOM 0 H MET A 12 -5.474 -4.581 -0.898 1.00 0.00 H new ATOM 0 HA MET A 12 -7.092 -4.870 -3.392 1.00 0.00 H new ATOM 0 HB2 MET A 12 -8.940 -3.604 -2.290 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.703 -5.163 -1.526 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.310 -4.096 0.249 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.511 -2.534 -0.522 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.666 -1.084 0.669 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.932 -0.841 0.353 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.989 -1.480 -0.928 1.00 0.00 H new ATOM 182 N TYR A 13 -5.000 -2.865 -2.450 1.00 0.00 N ATOM 183 CA TYR A 13 -4.247 -1.588 -2.687 1.00 0.00 C ATOM 184 C TYR A 13 -5.078 -0.450 -2.072 1.00 0.00 C ATOM 185 O TYR A 13 -5.705 0.349 -2.741 1.00 0.00 O ATOM 186 CB TYR A 13 -4.054 -1.423 -4.213 1.00 0.00 C ATOM 187 CG TYR A 13 -3.281 -2.653 -4.723 1.00 0.00 C ATOM 188 CD1 TYR A 13 -1.974 -2.878 -4.335 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.888 -3.559 -5.574 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.287 -3.985 -4.786 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.201 -4.667 -6.024 1.00 0.00 C ATOM 192 CZ TYR A 13 -1.896 -4.887 -5.634 1.00 0.00 C ATOM 193 OH TYR A 13 -1.210 -5.996 -6.084 1.00 0.00 O ATOM 0 H TYR A 13 -4.440 -3.610 -2.036 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.259 -1.584 -2.226 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.019 -1.343 -4.714 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.504 -0.508 -4.432 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.486 -2.180 -3.672 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.908 -3.397 -5.889 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.266 -4.147 -4.474 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.688 -5.367 -6.686 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.791 -6.524 -6.671 1.00 0.00 H new ATOM 203 N ASP A 14 -5.020 -0.452 -0.768 1.00 0.00 N ATOM 204 CA ASP A 14 -5.741 0.539 0.089 1.00 0.00 C ATOM 205 C ASP A 14 -5.058 1.914 0.181 1.00 0.00 C ATOM 206 O ASP A 14 -5.471 2.759 0.952 1.00 0.00 O ATOM 207 CB ASP A 14 -5.863 -0.156 1.454 1.00 0.00 C ATOM 208 CG ASP A 14 -6.427 0.752 2.556 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.619 1.010 2.516 1.00 0.00 O ATOM 210 OD2 ASP A 14 -5.614 1.135 3.380 1.00 0.00 O ATOM 0 H ASP A 14 -4.477 -1.132 -0.236 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.710 0.792 -0.340 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.505 -1.031 1.351 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.880 -0.516 1.759 1.00 0.00 H new ATOM 215 N CYS A 15 -4.039 2.106 -0.613 1.00 0.00 N ATOM 216 CA CYS A 15 -3.302 3.413 -0.595 1.00 0.00 C ATOM 217 C CYS A 15 -3.629 4.406 -1.708 1.00 0.00 C ATOM 218 O CYS A 15 -4.119 4.045 -2.761 1.00 0.00 O ATOM 219 CB CYS A 15 -1.834 3.112 -0.653 1.00 0.00 C ATOM 220 SG CYS A 15 -1.251 2.019 0.654 1.00 0.00 S ATOM 0 H CYS A 15 -3.681 1.417 -1.275 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.624 3.908 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.605 2.660 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.280 4.049 -0.601 1.00 0.00 H new ATOM 225 N CYS A 16 -3.325 5.645 -1.405 1.00 0.00 N ATOM 226 CA CYS A 16 -3.550 6.773 -2.349 1.00 0.00 C ATOM 227 C CYS A 16 -2.471 6.614 -3.430 1.00 0.00 C ATOM 228 O CYS A 16 -2.671 6.959 -4.579 1.00 0.00 O ATOM 229 CB CYS A 16 -3.374 8.089 -1.597 1.00 0.00 C ATOM 230 SG CYS A 16 -4.414 8.383 -0.146 1.00 0.00 S ATOM 0 H CYS A 16 -2.918 5.924 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.549 6.772 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.333 8.157 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.547 8.902 -2.302 1.00 0.00 H new ATOM 235 N SER A 17 -1.353 6.082 -2.991 1.00 0.00 N ATOM 236 CA SER A 17 -0.179 5.834 -3.881 1.00 0.00 C ATOM 237 C SER A 17 -0.604 4.836 -4.973 1.00 0.00 C ATOM 238 O SER A 17 -0.010 4.782 -6.033 1.00 0.00 O ATOM 239 CB SER A 17 0.962 5.257 -3.025 1.00 0.00 C ATOM 240 OG SER A 17 2.039 5.061 -3.930 1.00 0.00 O ATOM 0 H SER A 17 -1.205 5.802 -2.021 1.00 0.00 H new ATOM 0 HA SER A 17 0.165 6.753 -4.356 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.240 5.942 -2.224 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.667 4.319 -2.554 1.00 0.00 H new ATOM 0 HG SER A 17 2.809 4.693 -3.448 1.00 0.00 H new ATOM 246 N GLY A 18 -1.628 4.077 -4.659 1.00 0.00 N ATOM 247 CA GLY A 18 -2.164 3.063 -5.612 1.00 0.00 C ATOM 248 C GLY A 18 -1.448 1.718 -5.545 1.00 0.00 C ATOM 249 O GLY A 18 -1.849 0.784 -6.213 1.00 0.00 O ATOM 0 H GLY A 18 -2.120 4.121 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.224 2.911 -5.408 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.088 3.455 -6.626 1.00 0.00 H new ATOM 253 N SER A 19 -0.414 1.654 -4.747 1.00 0.00 N ATOM 254 CA SER A 19 0.355 0.383 -4.613 1.00 0.00 C ATOM 255 C SER A 19 0.873 0.180 -3.185 1.00 0.00 C ATOM 256 O SER A 19 1.968 0.589 -2.843 1.00 0.00 O ATOM 257 CB SER A 19 1.520 0.426 -5.636 1.00 0.00 C ATOM 258 OG SER A 19 2.262 1.595 -5.312 1.00 0.00 O ATOM 0 H SER A 19 -0.069 2.430 -4.181 1.00 0.00 H new ATOM 0 HA SER A 19 -0.297 -0.466 -4.820 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.141 -0.467 -5.562 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.144 0.470 -6.658 1.00 0.00 H new ATOM 0 HG SER A 19 2.596 1.526 -4.393 1.00 0.00 H new ATOM 264 N CYS A 20 0.052 -0.454 -2.385 1.00 0.00 N ATOM 265 CA CYS A 20 0.453 -0.714 -0.974 1.00 0.00 C ATOM 266 C CYS A 20 1.499 -1.838 -0.936 1.00 0.00 C ATOM 267 O CYS A 20 1.708 -2.550 -1.901 1.00 0.00 O ATOM 268 CB CYS A 20 -0.791 -1.107 -0.155 1.00 0.00 C ATOM 269 SG CYS A 20 -0.523 -1.587 1.568 1.00 0.00 S ATOM 0 H CYS A 20 -0.871 -0.799 -2.648 1.00 0.00 H new ATOM 0 HA CYS A 20 0.891 0.185 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.485 -0.266 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.284 -1.935 -0.664 1.00 0.00 H new ATOM 274 N GLY A 21 2.119 -1.939 0.206 1.00 0.00 N ATOM 275 CA GLY A 21 3.181 -2.953 0.466 1.00 0.00 C ATOM 276 C GLY A 21 2.666 -4.210 1.162 1.00 0.00 C ATOM 277 O GLY A 21 1.629 -4.207 1.798 1.00 0.00 O ATOM 0 H GLY A 21 1.924 -1.334 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.643 -3.235 -0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.961 -2.502 1.079 1.00 0.00 H new ATOM 281 N ARG A 22 3.448 -5.247 1.010 1.00 0.00 N ATOM 282 CA ARG A 22 3.128 -6.577 1.614 1.00 0.00 C ATOM 283 C ARG A 22 3.448 -6.519 3.116 1.00 0.00 C ATOM 284 O ARG A 22 3.062 -7.385 3.879 1.00 0.00 O ATOM 285 CB ARG A 22 3.979 -7.668 0.941 1.00 0.00 C ATOM 286 CG ARG A 22 3.684 -7.710 -0.579 1.00 0.00 C ATOM 287 CD ARG A 22 4.510 -8.829 -1.241 1.00 0.00 C ATOM 288 NE ARG A 22 4.108 -10.138 -0.637 1.00 0.00 N ATOM 289 CZ ARG A 22 4.710 -11.257 -0.953 1.00 0.00 C ATOM 290 NH1 ARG A 22 5.693 -11.265 -1.815 1.00 0.00 N ATOM 291 NH2 ARG A 22 4.300 -12.356 -0.382 1.00 0.00 N ATOM 0 H ARG A 22 4.318 -5.227 0.478 1.00 0.00 H new ATOM 0 HA ARG A 22 2.074 -6.813 1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.038 -7.470 1.109 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.762 -8.638 1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.621 -7.882 -0.748 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.927 -6.749 -1.033 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.338 -8.840 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.575 -8.653 -1.090 1.00 0.00 H new ATOM 0 HE ARG A 22 3.344 -10.159 0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.998 -10.394 -2.249 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.155 -12.143 -2.054 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.532 -12.326 0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.748 -13.245 -0.606 1.00 0.00 H new ATOM 305 N ARG A 23 4.153 -5.476 3.475 1.00 0.00 N ATOM 306 CA ARG A 23 4.569 -5.228 4.889 1.00 0.00 C ATOM 307 C ARG A 23 3.357 -4.645 5.622 1.00 0.00 C ATOM 308 O ARG A 23 3.242 -4.749 6.829 1.00 0.00 O ATOM 309 CB ARG A 23 5.702 -4.205 4.922 1.00 0.00 C ATOM 310 CG ARG A 23 6.891 -4.682 4.071 1.00 0.00 C ATOM 311 CD ARG A 23 7.969 -3.587 4.066 1.00 0.00 C ATOM 312 NE ARG A 23 8.455 -3.372 5.465 1.00 0.00 N ATOM 313 CZ ARG A 23 9.318 -2.428 5.751 1.00 0.00 C ATOM 314 NH1 ARG A 23 9.779 -1.643 4.814 1.00 0.00 N ATOM 315 NH2 ARG A 23 9.696 -2.299 6.993 1.00 0.00 N ATOM 0 H ARG A 23 4.468 -4.760 2.820 1.00 0.00 H new ATOM 0 HA ARG A 23 4.911 -6.152 5.355 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.343 -3.246 4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.025 -4.046 5.951 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.297 -5.609 4.476 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.565 -4.895 3.053 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.798 -3.878 3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.561 -2.660 3.663 1.00 0.00 H new ATOM 0 HE ARG A 23 8.107 -3.973 6.212 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.468 -1.762 3.850 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.450 -0.911 5.046 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.321 -2.923 7.708 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.366 -1.574 7.249 1.00 0.00 H new ATOM 329 N GLY A 24 2.495 -4.046 4.837 1.00 0.00 N ATOM 330 CA GLY A 24 1.259 -3.415 5.367 1.00 0.00 C ATOM 331 C GLY A 24 1.383 -1.890 5.300 1.00 0.00 C ATOM 332 O GLY A 24 0.517 -1.208 5.809 1.00 0.00 O ATOM 0 H GLY A 24 2.605 -3.970 3.826 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.395 -3.744 4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.092 -3.730 6.397 1.00 0.00 H new ATOM 336 N LYS A 25 2.438 -1.395 4.687 1.00 0.00 N ATOM 337 CA LYS A 25 2.611 0.095 4.588 1.00 0.00 C ATOM 338 C LYS A 25 2.492 0.478 3.118 1.00 0.00 C ATOM 339 O LYS A 25 2.773 -0.316 2.245 1.00 0.00 O ATOM 340 CB LYS A 25 3.990 0.539 5.080 1.00 0.00 C ATOM 341 CG LYS A 25 4.260 0.063 6.530 1.00 0.00 C ATOM 342 CD LYS A 25 3.222 0.678 7.507 1.00 0.00 C ATOM 343 CE LYS A 25 3.505 0.208 8.944 1.00 0.00 C ATOM 344 NZ LYS A 25 4.858 0.658 9.376 1.00 0.00 N ATOM 0 H LYS A 25 3.178 -1.950 4.256 1.00 0.00 H new ATOM 0 HA LYS A 25 1.853 0.576 5.206 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.759 0.142 4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.061 1.626 5.034 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.212 -1.025 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.267 0.351 6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.264 1.766 7.457 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.215 0.384 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.748 0.606 9.620 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.441 -0.879 8.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.930 0.596 10.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.581 0.050 8.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.008 1.643 9.077 1.00 0.00 H new ATOM 358 N CYS A 26 2.088 1.696 2.902 1.00 0.00 N ATOM 359 CA CYS A 26 1.909 2.217 1.510 1.00 0.00 C ATOM 360 C CYS A 26 3.163 2.517 0.689 1.00 0.00 C ATOM 361 O CYS A 26 4.254 2.665 1.204 1.00 0.00 O ATOM 362 CB CYS A 26 1.053 3.472 1.594 1.00 0.00 C ATOM 363 SG CYS A 26 -0.648 3.234 2.146 1.00 0.00 S ATOM 0 H CYS A 26 1.870 2.367 3.639 1.00 0.00 H new ATOM 0 HA CYS A 26 1.448 1.395 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.539 4.174 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.032 3.940 0.610 1.00 0.00 H new