USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=10 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 17 SER OG : rot -111:sc= 1.13 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.957 USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.0775 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -174:sc= -0.593! (180deg=-0.873!) USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= -0.0905 (180deg=-0.662) USER MOD Single : A 10 LYS NZ :NH3+ 174:sc= -0.823 (180deg=-0.916) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0168 USER MOD Single : A 12 MET CE :methyl 164:sc= -0.251 (180deg=-0.261) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -144:sc= -0.0746 (180deg=-0.693) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.480 6.510 1.069 1.00 0.00 N ATOM 2 CA CYS A 1 -7.141 5.963 0.708 1.00 0.00 C ATOM 3 C CYS A 1 -6.087 6.590 1.614 1.00 0.00 C ATOM 4 O CYS A 1 -6.261 7.695 2.092 1.00 0.00 O ATOM 5 CB CYS A 1 -6.808 6.294 -0.746 1.00 0.00 C ATOM 6 SG CYS A 1 -6.610 8.040 -1.183 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.042 6.651 0.205 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.971 5.841 1.696 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.363 7.420 1.558 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.153 4.880 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.885 5.776 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.595 5.877 -1.374 1.00 0.00 H new ATOM 13 N LYS A 2 -5.022 5.854 1.817 1.00 0.00 N ATOM 14 CA LYS A 2 -3.921 6.359 2.688 1.00 0.00 C ATOM 15 C LYS A 2 -2.577 6.544 1.975 1.00 0.00 C ATOM 16 O LYS A 2 -2.130 5.712 1.211 1.00 0.00 O ATOM 17 CB LYS A 2 -3.738 5.410 3.844 1.00 0.00 C ATOM 18 CG LYS A 2 -5.072 5.349 4.620 1.00 0.00 C ATOM 19 CD LYS A 2 -4.788 4.816 6.009 1.00 0.00 C ATOM 20 CE LYS A 2 -4.201 3.391 6.001 1.00 0.00 C ATOM 21 NZ LYS A 2 -3.945 2.958 7.403 1.00 0.00 N ATOM 0 H LYS A 2 -4.870 4.928 1.417 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.226 7.352 3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.459 4.419 3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.933 5.751 4.495 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.524 6.339 4.678 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.783 4.704 4.103 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.092 5.486 6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.711 4.819 6.589 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.893 2.703 5.516 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.275 3.370 5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.456 2.040 7.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.351 3.665 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.849 2.866 7.909 1.00 0.00 H new ATOM 35 N GLY A 3 -1.985 7.668 2.275 1.00 0.00 N ATOM 36 CA GLY A 3 -0.657 8.056 1.695 1.00 0.00 C ATOM 37 C GLY A 3 0.468 7.070 2.065 1.00 0.00 C ATOM 38 O GLY A 3 0.291 6.213 2.909 1.00 0.00 O ATOM 0 H GLY A 3 -2.376 8.357 2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.742 8.112 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.390 9.053 2.046 1.00 0.00 H new ATOM 42 N LYS A 4 1.592 7.240 1.412 1.00 0.00 N ATOM 43 CA LYS A 4 2.800 6.384 1.622 1.00 0.00 C ATOM 44 C LYS A 4 3.171 6.074 3.090 1.00 0.00 C ATOM 45 O LYS A 4 3.133 6.932 3.951 1.00 0.00 O ATOM 46 CB LYS A 4 4.006 7.066 0.922 1.00 0.00 C ATOM 47 CG LYS A 4 4.457 8.424 1.542 1.00 0.00 C ATOM 48 CD LYS A 4 3.359 9.513 1.488 1.00 0.00 C ATOM 49 CE LYS A 4 3.917 10.834 2.048 1.00 0.00 C ATOM 50 NZ LYS A 4 5.077 11.297 1.232 1.00 0.00 N ATOM 0 H LYS A 4 1.725 7.970 0.712 1.00 0.00 H new ATOM 0 HA LYS A 4 2.550 5.414 1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.852 6.379 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.752 7.230 -0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.749 8.263 2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.341 8.782 1.014 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.023 9.655 0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.491 9.198 2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.137 11.595 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.226 10.695 3.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.207 12.321 1.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.937 10.797 1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.897 11.097 0.228 1.00 0.00 H new ATOM 64 N GLY A 5 3.512 4.826 3.301 1.00 0.00 N ATOM 65 CA GLY A 5 3.914 4.303 4.645 1.00 0.00 C ATOM 66 C GLY A 5 2.750 4.100 5.619 1.00 0.00 C ATOM 67 O GLY A 5 2.962 3.662 6.733 1.00 0.00 O ATOM 0 H GLY A 5 3.528 4.120 2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.430 3.352 4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.629 4.994 5.091 1.00 0.00 H new ATOM 71 N ALA A 6 1.556 4.416 5.183 1.00 0.00 N ATOM 72 CA ALA A 6 0.360 4.252 6.070 1.00 0.00 C ATOM 73 C ALA A 6 -0.100 2.778 6.093 1.00 0.00 C ATOM 74 O ALA A 6 0.025 2.114 5.082 1.00 0.00 O ATOM 75 CB ALA A 6 -0.759 5.135 5.543 1.00 0.00 C ATOM 0 H ALA A 6 1.356 4.781 4.252 1.00 0.00 H new ATOM 0 HA ALA A 6 0.620 4.543 7.088 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.638 5.027 6.179 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.434 6.175 5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.009 4.837 4.525 1.00 0.00 H new ATOM 81 N PRO A 7 -0.613 2.307 7.218 1.00 0.00 N ATOM 82 CA PRO A 7 -1.017 0.877 7.400 1.00 0.00 C ATOM 83 C PRO A 7 -2.176 0.464 6.465 1.00 0.00 C ATOM 84 O PRO A 7 -3.327 0.399 6.852 1.00 0.00 O ATOM 85 CB PRO A 7 -1.378 0.744 8.891 1.00 0.00 C ATOM 86 CG PRO A 7 -1.472 2.163 9.466 1.00 0.00 C ATOM 87 CD PRO A 7 -0.853 3.128 8.447 1.00 0.00 C ATOM 0 HA PRO A 7 -0.210 0.197 7.127 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.324 0.217 9.012 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.621 0.165 9.419 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.511 2.428 9.659 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.945 2.224 10.418 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.523 3.962 8.238 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.077 3.553 8.823 1.00 0.00 H new ATOM 95 N CYS A 8 -1.804 0.191 5.242 1.00 0.00 N ATOM 96 CA CYS A 8 -2.771 -0.225 4.182 1.00 0.00 C ATOM 97 C CYS A 8 -2.930 -1.744 4.100 1.00 0.00 C ATOM 98 O CYS A 8 -2.453 -2.490 4.934 1.00 0.00 O ATOM 99 CB CYS A 8 -2.266 0.311 2.852 1.00 0.00 C ATOM 100 SG CYS A 8 -0.552 -0.122 2.476 1.00 0.00 S ATOM 0 H CYS A 8 -0.836 0.241 4.924 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.752 0.181 4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.907 -0.066 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.362 1.397 2.851 1.00 0.00 H new ATOM 105 N ARG A 9 -3.619 -2.120 3.056 1.00 0.00 N ATOM 106 CA ARG A 9 -3.915 -3.537 2.738 1.00 0.00 C ATOM 107 C ARG A 9 -3.685 -3.641 1.228 1.00 0.00 C ATOM 108 O ARG A 9 -4.532 -3.244 0.449 1.00 0.00 O ATOM 109 CB ARG A 9 -5.387 -3.850 3.082 1.00 0.00 C ATOM 110 CG ARG A 9 -5.659 -3.567 4.574 1.00 0.00 C ATOM 111 CD ARG A 9 -7.141 -3.852 4.902 1.00 0.00 C ATOM 112 NE ARG A 9 -8.022 -2.995 4.041 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.130 -1.701 4.214 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.463 -1.090 5.158 1.00 0.00 N ATOM 115 NH2 ARG A 9 -8.925 -1.046 3.416 1.00 0.00 N ATOM 0 H ARG A 9 -4.006 -1.462 2.380 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.298 -4.238 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.049 -3.244 2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.606 -4.894 2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.014 -4.189 5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.419 -2.529 4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.365 -4.905 4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.336 -3.649 5.955 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.557 -3.437 3.293 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.847 -1.622 5.773 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.558 -0.082 5.279 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.438 -1.542 2.687 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.035 -0.037 3.520 1.00 0.00 H new ATOM 129 N LYS A 10 -2.537 -4.159 0.858 1.00 0.00 N ATOM 130 CA LYS A 10 -2.207 -4.316 -0.597 1.00 0.00 C ATOM 131 C LYS A 10 -3.263 -5.211 -1.258 1.00 0.00 C ATOM 132 O LYS A 10 -3.427 -5.213 -2.463 1.00 0.00 O ATOM 133 CB LYS A 10 -0.786 -4.941 -0.742 1.00 0.00 C ATOM 134 CG LYS A 10 -0.613 -6.385 -0.182 1.00 0.00 C ATOM 135 CD LYS A 10 -0.873 -6.479 1.342 1.00 0.00 C ATOM 136 CE LYS A 10 -0.562 -7.901 1.843 1.00 0.00 C ATOM 137 NZ LYS A 10 0.879 -8.226 1.640 1.00 0.00 N ATOM 0 H LYS A 10 -1.813 -4.480 1.501 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.210 -3.344 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.521 -4.949 -1.799 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.071 -4.290 -0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.296 -7.055 -0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.398 -6.732 -0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.253 -5.755 1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.911 -6.227 1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.813 -7.983 2.900 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.182 -8.623 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.092 -9.147 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.085 -8.268 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.466 -7.490 2.082 1.00 0.00 H new ATOM 151 N THR A 11 -3.937 -5.933 -0.399 1.00 0.00 N ATOM 152 CA THR A 11 -5.030 -6.883 -0.756 1.00 0.00 C ATOM 153 C THR A 11 -5.952 -6.238 -1.800 1.00 0.00 C ATOM 154 O THR A 11 -6.330 -6.841 -2.786 1.00 0.00 O ATOM 155 CB THR A 11 -5.788 -7.185 0.539 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.816 -7.775 1.392 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.854 -8.278 0.344 1.00 0.00 C ATOM 0 H THR A 11 -3.757 -5.895 0.604 1.00 0.00 H new ATOM 0 HA THR A 11 -4.641 -7.804 -1.190 1.00 0.00 H new ATOM 0 HB THR A 11 -6.265 -6.275 0.904 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.228 -7.998 2.253 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.366 -8.459 1.289 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.577 -7.952 -0.404 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.375 -9.198 0.009 1.00 0.00 H new ATOM 165 N MET A 12 -6.266 -5.006 -1.500 1.00 0.00 N ATOM 166 CA MET A 12 -7.150 -4.162 -2.352 1.00 0.00 C ATOM 167 C MET A 12 -6.482 -2.800 -2.597 1.00 0.00 C ATOM 168 O MET A 12 -7.105 -1.905 -3.133 1.00 0.00 O ATOM 169 CB MET A 12 -8.501 -3.990 -1.616 1.00 0.00 C ATOM 170 CG MET A 12 -8.286 -3.337 -0.224 1.00 0.00 C ATOM 171 SD MET A 12 -9.758 -3.052 0.792 1.00 0.00 S ATOM 172 CE MET A 12 -10.102 -1.347 0.291 1.00 0.00 C ATOM 0 H MET A 12 -5.930 -4.532 -0.662 1.00 0.00 H new ATOM 0 HA MET A 12 -7.319 -4.632 -3.321 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.171 -3.372 -2.214 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.983 -4.960 -1.498 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.601 -3.968 0.343 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.788 -2.379 -0.373 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.119 -1.081 0.581 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.397 -0.675 0.781 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.998 -1.257 -0.790 1.00 0.00 H new ATOM 182 N TYR A 13 -5.233 -2.697 -2.197 1.00 0.00 N ATOM 183 CA TYR A 13 -4.446 -1.433 -2.359 1.00 0.00 C ATOM 184 C TYR A 13 -5.256 -0.271 -1.766 1.00 0.00 C ATOM 185 O TYR A 13 -5.848 0.541 -2.452 1.00 0.00 O ATOM 186 CB TYR A 13 -4.156 -1.233 -3.865 1.00 0.00 C ATOM 187 CG TYR A 13 -3.323 -2.435 -4.335 1.00 0.00 C ATOM 188 CD1 TYR A 13 -1.983 -2.524 -4.005 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.895 -3.444 -5.085 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.229 -3.601 -4.416 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.140 -4.522 -5.496 1.00 0.00 C ATOM 192 CZ TYR A 13 -1.803 -4.607 -5.164 1.00 0.00 C ATOM 193 OH TYR A 13 -1.049 -5.686 -5.576 1.00 0.00 O ATOM 0 H TYR A 13 -4.716 -3.457 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.493 -1.479 -1.831 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.086 -1.166 -4.430 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.614 -0.302 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.523 -1.742 -3.419 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.940 -3.388 -5.351 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.184 -3.658 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.598 -5.305 -6.082 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.612 -6.300 -6.092 1.00 0.00 H new ATOM 203 N ASP A 14 -5.225 -0.268 -0.461 1.00 0.00 N ATOM 204 CA ASP A 14 -5.935 0.750 0.369 1.00 0.00 C ATOM 205 C ASP A 14 -5.164 2.084 0.449 1.00 0.00 C ATOM 206 O ASP A 14 -5.433 2.919 1.292 1.00 0.00 O ATOM 207 CB ASP A 14 -6.139 0.075 1.752 1.00 0.00 C ATOM 208 CG ASP A 14 -6.764 1.021 2.791 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.845 1.513 2.510 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.123 1.198 3.813 1.00 0.00 O ATOM 0 H ASP A 14 -4.714 -0.960 0.087 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.891 1.036 -0.069 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.778 -0.800 1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.178 -0.280 2.123 1.00 0.00 H new ATOM 215 N CYS A 15 -4.224 2.234 -0.450 1.00 0.00 N ATOM 216 CA CYS A 15 -3.388 3.477 -0.506 1.00 0.00 C ATOM 217 C CYS A 15 -3.748 4.368 -1.695 1.00 0.00 C ATOM 218 O CYS A 15 -4.187 3.884 -2.720 1.00 0.00 O ATOM 219 CB CYS A 15 -1.931 3.085 -0.621 1.00 0.00 C ATOM 220 SG CYS A 15 -1.313 2.028 0.703 1.00 0.00 S ATOM 0 H CYS A 15 -3.996 1.538 -1.160 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.578 4.042 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.783 2.573 -1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.328 3.993 -0.651 1.00 0.00 H new ATOM 225 N CYS A 16 -3.544 5.651 -1.512 1.00 0.00 N ATOM 226 CA CYS A 16 -3.844 6.638 -2.589 1.00 0.00 C ATOM 227 C CYS A 16 -2.837 6.397 -3.721 1.00 0.00 C ATOM 228 O CYS A 16 -3.131 6.595 -4.884 1.00 0.00 O ATOM 229 CB CYS A 16 -3.695 8.040 -2.005 1.00 0.00 C ATOM 230 SG CYS A 16 -4.726 8.441 -0.573 1.00 0.00 S ATOM 0 H CYS A 16 -3.178 6.057 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.857 6.532 -2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.652 8.181 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.913 8.761 -2.793 1.00 0.00 H new ATOM 235 N SER A 17 -1.669 5.969 -3.309 1.00 0.00 N ATOM 236 CA SER A 17 -0.558 5.670 -4.259 1.00 0.00 C ATOM 237 C SER A 17 -0.925 4.388 -5.028 1.00 0.00 C ATOM 238 O SER A 17 -0.499 4.191 -6.150 1.00 0.00 O ATOM 239 CB SER A 17 0.727 5.466 -3.447 1.00 0.00 C ATOM 240 OG SER A 17 1.735 5.238 -4.421 1.00 0.00 O ATOM 0 H SER A 17 -1.436 5.811 -2.329 1.00 0.00 H new ATOM 0 HA SER A 17 -0.404 6.484 -4.968 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.955 6.341 -2.839 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.635 4.620 -2.766 1.00 0.00 H new ATOM 0 HG SER A 17 2.038 4.308 -4.366 1.00 0.00 H new ATOM 246 N GLY A 18 -1.710 3.561 -4.380 1.00 0.00 N ATOM 247 CA GLY A 18 -2.159 2.271 -4.988 1.00 0.00 C ATOM 248 C GLY A 18 -1.045 1.217 -4.990 1.00 0.00 C ATOM 249 O GLY A 18 -1.271 0.092 -5.394 1.00 0.00 O ATOM 0 H GLY A 18 -2.064 3.730 -3.438 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.018 1.890 -4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.491 2.449 -6.011 1.00 0.00 H new ATOM 253 N SER A 19 0.120 1.614 -4.540 1.00 0.00 N ATOM 254 CA SER A 19 1.294 0.694 -4.486 1.00 0.00 C ATOM 255 C SER A 19 1.584 0.294 -3.030 1.00 0.00 C ATOM 256 O SER A 19 2.681 0.465 -2.531 1.00 0.00 O ATOM 257 CB SER A 19 2.495 1.428 -5.128 1.00 0.00 C ATOM 258 OG SER A 19 2.666 2.605 -4.348 1.00 0.00 O ATOM 0 H SER A 19 0.308 2.558 -4.201 1.00 0.00 H new ATOM 0 HA SER A 19 1.096 -0.226 -5.035 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.392 0.809 -5.110 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.297 1.671 -6.172 1.00 0.00 H new ATOM 0 HG SER A 19 3.419 3.124 -4.700 1.00 0.00 H new ATOM 264 N CYS A 20 0.571 -0.235 -2.387 1.00 0.00 N ATOM 265 CA CYS A 20 0.735 -0.663 -0.967 1.00 0.00 C ATOM 266 C CYS A 20 1.690 -1.858 -0.861 1.00 0.00 C ATOM 267 O CYS A 20 1.461 -2.908 -1.430 1.00 0.00 O ATOM 268 CB CYS A 20 -0.643 -1.035 -0.388 1.00 0.00 C ATOM 269 SG CYS A 20 -0.660 -1.740 1.278 1.00 0.00 S ATOM 0 H CYS A 20 -0.356 -0.387 -2.783 1.00 0.00 H new ATOM 0 HA CYS A 20 1.164 0.162 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.264 -0.139 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.115 -1.748 -1.064 1.00 0.00 H new ATOM 274 N GLY A 21 2.745 -1.628 -0.121 1.00 0.00 N ATOM 275 CA GLY A 21 3.800 -2.656 0.115 1.00 0.00 C ATOM 276 C GLY A 21 3.290 -3.915 0.827 1.00 0.00 C ATOM 277 O GLY A 21 2.207 -3.949 1.381 1.00 0.00 O ATOM 0 H GLY A 21 2.922 -0.738 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.235 -2.943 -0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.599 -2.213 0.709 1.00 0.00 H new ATOM 281 N ARG A 22 4.132 -4.914 0.773 1.00 0.00 N ATOM 282 CA ARG A 22 3.848 -6.245 1.394 1.00 0.00 C ATOM 283 C ARG A 22 3.946 -6.187 2.925 1.00 0.00 C ATOM 284 O ARG A 22 3.476 -7.073 3.613 1.00 0.00 O ATOM 285 CB ARG A 22 4.858 -7.270 0.828 1.00 0.00 C ATOM 286 CG ARG A 22 6.316 -6.850 1.168 1.00 0.00 C ATOM 287 CD ARG A 22 7.326 -7.866 0.593 1.00 0.00 C ATOM 288 NE ARG A 22 7.210 -7.895 -0.903 1.00 0.00 N ATOM 289 CZ ARG A 22 6.494 -8.790 -1.541 1.00 0.00 C ATOM 290 NH1 ARG A 22 5.834 -9.715 -0.897 1.00 0.00 N ATOM 291 NH2 ARG A 22 6.463 -8.724 -2.843 1.00 0.00 N ATOM 0 H ARG A 22 5.038 -4.860 0.307 1.00 0.00 H new ATOM 0 HA ARG A 22 2.828 -6.543 1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.653 -8.257 1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.739 -7.347 -0.253 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.518 -5.859 0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.437 -6.782 2.249 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.340 -7.592 0.885 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.134 -8.858 1.003 1.00 0.00 H new ATOM 0 HE ARG A 22 7.708 -7.190 -1.446 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.869 -9.751 0.122 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.283 -10.401 -1.413 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.984 -7.994 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.918 -9.402 -3.375 1.00 0.00 H new ATOM 305 N ARG A 23 4.558 -5.131 3.400 1.00 0.00 N ATOM 306 CA ARG A 23 4.737 -4.919 4.871 1.00 0.00 C ATOM 307 C ARG A 23 3.407 -4.382 5.445 1.00 0.00 C ATOM 308 O ARG A 23 3.276 -4.174 6.635 1.00 0.00 O ATOM 309 CB ARG A 23 5.893 -3.904 5.052 1.00 0.00 C ATOM 310 CG ARG A 23 6.219 -3.646 6.548 1.00 0.00 C ATOM 311 CD ARG A 23 7.369 -2.627 6.664 1.00 0.00 C ATOM 312 NE ARG A 23 8.582 -3.183 5.986 1.00 0.00 N ATOM 313 CZ ARG A 23 9.659 -2.459 5.805 1.00 0.00 C ATOM 314 NH1 ARG A 23 9.706 -1.220 6.218 1.00 0.00 N ATOM 315 NH2 ARG A 23 10.676 -3.013 5.204 1.00 0.00 N ATOM 0 H ARG A 23 4.950 -4.391 2.818 1.00 0.00 H new ATOM 0 HA ARG A 23 4.987 -5.839 5.399 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.784 -4.277 4.547 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.626 -2.962 4.573 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.335 -3.270 7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.498 -4.580 7.035 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.082 -1.681 6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.585 -2.420 7.712 1.00 0.00 H new ATOM 0 HE ARG A 23 8.570 -4.148 5.657 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.899 -0.808 6.686 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.549 -0.665 6.072 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.617 -3.982 4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.530 -2.477 5.047 1.00 0.00 H new ATOM 329 N GLY A 24 2.457 -4.180 4.564 1.00 0.00 N ATOM 330 CA GLY A 24 1.121 -3.662 4.976 1.00 0.00 C ATOM 331 C GLY A 24 1.181 -2.137 5.089 1.00 0.00 C ATOM 332 O GLY A 24 0.303 -1.538 5.677 1.00 0.00 O ATOM 0 H GLY A 24 2.555 -4.356 3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.365 -3.954 4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.828 -4.097 5.931 1.00 0.00 H new ATOM 336 N LYS A 25 2.216 -1.561 4.522 1.00 0.00 N ATOM 337 CA LYS A 25 2.397 -0.073 4.558 1.00 0.00 C ATOM 338 C LYS A 25 2.272 0.421 3.119 1.00 0.00 C ATOM 339 O LYS A 25 2.424 -0.354 2.198 1.00 0.00 O ATOM 340 CB LYS A 25 3.791 0.292 5.094 1.00 0.00 C ATOM 341 CG LYS A 25 4.044 -0.363 6.470 1.00 0.00 C ATOM 342 CD LYS A 25 3.033 0.159 7.519 1.00 0.00 C ATOM 343 CE LYS A 25 3.266 -0.548 8.861 1.00 0.00 C ATOM 344 NZ LYS A 25 3.069 -2.017 8.705 1.00 0.00 N ATOM 0 H LYS A 25 2.953 -2.066 4.029 1.00 0.00 H new ATOM 0 HA LYS A 25 1.653 0.383 5.211 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.553 -0.034 4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.879 1.375 5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.959 -1.446 6.384 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.061 -0.148 6.799 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.145 1.236 7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.014 -0.019 7.176 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.275 -0.344 9.218 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.578 -0.158 9.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.631 -2.402 9.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.449 -2.200 7.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.989 -2.476 8.550 1.00 0.00 H new ATOM 358 N CYS A 26 2.005 1.691 2.962 1.00 0.00 N ATOM 359 CA CYS A 26 1.862 2.257 1.585 1.00 0.00 C ATOM 360 C CYS A 26 3.181 2.577 0.876 1.00 0.00 C ATOM 361 O CYS A 26 4.244 2.604 1.465 1.00 0.00 O ATOM 362 CB CYS A 26 1.002 3.518 1.675 1.00 0.00 C ATOM 363 SG CYS A 26 -0.711 3.266 2.179 1.00 0.00 S ATOM 0 H CYS A 26 1.880 2.359 3.723 1.00 0.00 H new ATOM 0 HA CYS A 26 1.396 1.483 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.471 4.205 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.006 4.008 0.701 1.00 0.00 H new