USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 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 -109:sc= 0.642 USER MOD Set 1.2: A 19 SER OG : rot 25:sc= 1.3 USER MOD Single : A 1 CYS N :NH3+ -116:sc= 0.105 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0955 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 25 LYS NZ :NH3+ -126:sc= -1.2 (180deg=-1.82) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.428 6.622 1.284 1.00 0.00 N ATOM 2 CA CYS A 1 -7.153 5.954 0.902 1.00 0.00 C ATOM 3 C CYS A 1 -6.082 6.237 1.964 1.00 0.00 C ATOM 4 O CYS A 1 -6.261 7.092 2.811 1.00 0.00 O ATOM 5 CB CYS A 1 -6.684 6.484 -0.455 1.00 0.00 C ATOM 6 SG CYS A 1 -6.312 8.250 -0.587 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.158 5.902 1.459 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.281 7.183 2.148 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.736 7.248 0.513 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.316 4.878 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.789 5.931 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.452 6.247 -1.191 1.00 0.00 H new ATOM 13 N LYS A 2 -4.999 5.505 1.878 1.00 0.00 N ATOM 14 CA LYS A 2 -3.870 5.668 2.850 1.00 0.00 C ATOM 15 C LYS A 2 -2.612 6.215 2.154 1.00 0.00 C ATOM 16 O LYS A 2 -2.079 5.599 1.252 1.00 0.00 O ATOM 17 CB LYS A 2 -3.576 4.286 3.488 1.00 0.00 C ATOM 18 CG LYS A 2 -4.818 3.709 4.215 1.00 0.00 C ATOM 19 CD LYS A 2 -5.290 4.635 5.358 1.00 0.00 C ATOM 20 CE LYS A 2 -6.516 4.002 6.034 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.999 4.887 7.129 1.00 0.00 N ATOM 0 H LYS A 2 -4.846 4.791 1.166 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.153 6.387 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.253 3.590 2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.752 4.381 4.196 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.628 3.572 3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.579 2.725 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.490 4.776 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.542 5.620 4.966 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.308 3.849 5.301 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.257 3.021 6.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.829 4.455 7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.244 5.012 7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.263 5.813 6.736 1.00 0.00 H new ATOM 35 N GLY A 3 -2.176 7.369 2.599 1.00 0.00 N ATOM 36 CA GLY A 3 -0.957 8.028 2.018 1.00 0.00 C ATOM 37 C GLY A 3 0.280 7.116 2.102 1.00 0.00 C ATOM 38 O GLY A 3 0.245 6.105 2.770 1.00 0.00 O ATOM 0 H GLY A 3 -2.619 7.893 3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.146 8.289 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.759 8.959 2.549 1.00 0.00 H new ATOM 42 N LYS A 4 1.338 7.495 1.429 1.00 0.00 N ATOM 43 CA LYS A 4 2.595 6.685 1.437 1.00 0.00 C ATOM 44 C LYS A 4 3.089 6.283 2.845 1.00 0.00 C ATOM 45 O LYS A 4 3.130 7.087 3.756 1.00 0.00 O ATOM 46 CB LYS A 4 3.673 7.501 0.691 1.00 0.00 C ATOM 47 CG LYS A 4 3.938 8.872 1.358 1.00 0.00 C ATOM 48 CD LYS A 4 5.014 9.611 0.538 1.00 0.00 C ATOM 49 CE LYS A 4 5.298 10.978 1.183 1.00 0.00 C ATOM 50 NZ LYS A 4 6.339 11.699 0.401 1.00 0.00 N ATOM 0 H LYS A 4 1.384 8.344 0.866 1.00 0.00 H new ATOM 0 HA LYS A 4 2.387 5.736 0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.601 6.930 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.359 7.656 -0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.020 9.459 1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.272 8.735 2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.928 9.018 0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.676 9.745 -0.490 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.383 11.570 1.220 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.632 10.842 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.527 12.622 0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.214 11.137 0.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.004 11.842 -0.573 1.00 0.00 H new ATOM 64 N GLY A 5 3.443 5.026 2.955 1.00 0.00 N ATOM 65 CA GLY A 5 3.950 4.440 4.236 1.00 0.00 C ATOM 66 C GLY A 5 2.855 4.258 5.301 1.00 0.00 C ATOM 67 O GLY A 5 3.145 3.816 6.396 1.00 0.00 O ATOM 0 H GLY A 5 3.400 4.360 2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.408 3.473 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.733 5.084 4.637 1.00 0.00 H new ATOM 71 N ALA A 6 1.639 4.599 4.954 1.00 0.00 N ATOM 72 CA ALA A 6 0.498 4.464 5.917 1.00 0.00 C ATOM 73 C ALA A 6 -0.036 3.017 5.914 1.00 0.00 C ATOM 74 O ALA A 6 0.111 2.332 4.920 1.00 0.00 O ATOM 75 CB ALA A 6 -0.610 5.438 5.498 1.00 0.00 C ATOM 0 H ALA A 6 1.384 4.968 4.038 1.00 0.00 H new ATOM 0 HA ALA A 6 0.836 4.698 6.926 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.449 5.353 6.188 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.225 6.458 5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.944 5.196 4.489 1.00 0.00 H new ATOM 81 N PRO A 7 -0.636 2.589 7.008 1.00 0.00 N ATOM 82 CA PRO A 7 -1.061 1.170 7.196 1.00 0.00 C ATOM 83 C PRO A 7 -2.187 0.751 6.230 1.00 0.00 C ATOM 84 O PRO A 7 -3.361 0.865 6.528 1.00 0.00 O ATOM 85 CB PRO A 7 -1.478 1.061 8.666 1.00 0.00 C ATOM 86 CG PRO A 7 -1.688 2.493 9.173 1.00 0.00 C ATOM 87 CD PRO A 7 -0.971 3.438 8.195 1.00 0.00 C ATOM 0 HA PRO A 7 -0.248 0.482 6.962 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.393 0.477 8.766 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.710 0.553 9.249 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.751 2.729 9.225 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.286 2.606 10.180 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.611 4.274 7.914 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.072 3.861 8.643 1.00 0.00 H new ATOM 95 N CYS A 8 -1.760 0.278 5.089 1.00 0.00 N ATOM 96 CA CYS A 8 -2.686 -0.191 4.015 1.00 0.00 C ATOM 97 C CYS A 8 -2.792 -1.713 3.952 1.00 0.00 C ATOM 98 O CYS A 8 -2.201 -2.438 4.729 1.00 0.00 O ATOM 99 CB CYS A 8 -2.180 0.316 2.691 1.00 0.00 C ATOM 100 SG CYS A 8 -0.417 0.011 2.443 1.00 0.00 S ATOM 0 H CYS A 8 -0.772 0.195 4.849 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.679 0.197 4.241 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.742 -0.160 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.371 1.387 2.622 1.00 0.00 H new ATOM 105 N ARG A 9 -3.574 -2.112 2.986 1.00 0.00 N ATOM 106 CA ARG A 9 -3.853 -3.534 2.694 1.00 0.00 C ATOM 107 C ARG A 9 -3.738 -3.644 1.156 1.00 0.00 C ATOM 108 O ARG A 9 -4.642 -3.268 0.428 1.00 0.00 O ATOM 109 CB ARG A 9 -5.256 -3.812 3.194 1.00 0.00 C ATOM 110 CG ARG A 9 -5.586 -5.301 3.122 1.00 0.00 C ATOM 111 CD ARG A 9 -7.073 -5.514 3.496 1.00 0.00 C ATOM 112 NE ARG A 9 -7.322 -4.939 4.860 1.00 0.00 N ATOM 113 CZ ARG A 9 -7.732 -3.702 5.034 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.950 -2.911 4.016 1.00 0.00 N ATOM 115 NH2 ARG A 9 -7.908 -3.286 6.255 1.00 0.00 N ATOM 0 H ARG A 9 -4.053 -1.467 2.358 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.182 -4.250 3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.353 -3.465 4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.975 -3.249 2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.394 -5.680 2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.944 -5.861 3.802 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.718 -5.033 2.761 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.315 -6.577 3.486 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.168 -5.527 5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.802 -3.250 3.066 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.268 -1.954 4.172 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.728 -3.914 7.039 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.225 -2.332 6.428 1.00 0.00 H new ATOM 129 N LYS A 10 -2.611 -4.152 0.719 1.00 0.00 N ATOM 130 CA LYS A 10 -2.346 -4.324 -0.747 1.00 0.00 C ATOM 131 C LYS A 10 -3.424 -5.182 -1.421 1.00 0.00 C ATOM 132 O LYS A 10 -3.578 -5.146 -2.627 1.00 0.00 O ATOM 133 CB LYS A 10 -0.951 -4.985 -0.949 1.00 0.00 C ATOM 134 CG LYS A 10 -0.832 -6.452 -0.431 1.00 0.00 C ATOM 135 CD LYS A 10 -1.055 -6.580 1.094 1.00 0.00 C ATOM 136 CE LYS A 10 -0.838 -8.042 1.512 1.00 0.00 C ATOM 137 NZ LYS A 10 -1.042 -8.179 2.981 1.00 0.00 N ATOM 0 H LYS A 10 -1.851 -4.460 1.325 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.365 -3.338 -1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.710 -4.971 -2.012 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.201 -4.376 -0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.560 -7.074 -0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.156 -6.840 -0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.365 -5.929 1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.064 -6.260 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.532 -8.690 0.977 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.169 -8.362 1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.894 -9.170 3.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.363 -7.572 3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.011 -7.891 3.225 1.00 0.00 H new ATOM 151 N THR A 11 -4.129 -5.923 -0.599 1.00 0.00 N ATOM 152 CA THR A 11 -5.233 -6.828 -1.050 1.00 0.00 C ATOM 153 C THR A 11 -6.121 -6.104 -2.067 1.00 0.00 C ATOM 154 O THR A 11 -6.463 -6.628 -3.109 1.00 0.00 O ATOM 155 CB THR A 11 -6.068 -7.218 0.168 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.160 -7.870 1.045 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.122 -8.292 -0.171 1.00 0.00 C ATOM 0 H THR A 11 -3.976 -5.936 0.409 1.00 0.00 H new ATOM 0 HA THR A 11 -4.812 -7.717 -1.520 1.00 0.00 H new ATOM 0 HB THR A 11 -6.563 -6.331 0.562 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.633 -8.149 1.857 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.692 -8.538 0.725 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.797 -7.910 -0.937 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.623 -9.188 -0.541 1.00 0.00 H new ATOM 165 N MET A 12 -6.447 -4.899 -1.684 1.00 0.00 N ATOM 166 CA MET A 12 -7.308 -4.003 -2.510 1.00 0.00 C ATOM 167 C MET A 12 -6.577 -2.685 -2.785 1.00 0.00 C ATOM 168 O MET A 12 -7.159 -1.781 -3.352 1.00 0.00 O ATOM 169 CB MET A 12 -8.622 -3.740 -1.733 1.00 0.00 C ATOM 170 CG MET A 12 -8.309 -3.099 -0.354 1.00 0.00 C ATOM 171 SD MET A 12 -9.711 -2.686 0.716 1.00 0.00 S ATOM 172 CE MET A 12 -9.888 -0.946 0.249 1.00 0.00 C ATOM 0 H MET A 12 -6.141 -4.485 -0.803 1.00 0.00 H new ATOM 0 HA MET A 12 -7.533 -4.473 -3.467 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.269 -3.080 -2.311 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.164 -4.675 -1.593 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.658 -3.781 0.193 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.740 -2.186 -0.529 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.713 -0.502 0.806 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.966 -0.412 0.478 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.092 -0.875 -0.819 1.00 0.00 H new ATOM 182 N TYR A 13 -5.327 -2.624 -2.379 1.00 0.00 N ATOM 183 CA TYR A 13 -4.490 -1.398 -2.571 1.00 0.00 C ATOM 184 C TYR A 13 -5.284 -0.246 -1.954 1.00 0.00 C ATOM 185 O TYR A 13 -5.851 0.604 -2.614 1.00 0.00 O ATOM 186 CB TYR A 13 -4.240 -1.197 -4.083 1.00 0.00 C ATOM 187 CG TYR A 13 -3.451 -2.416 -4.585 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.101 -2.532 -4.313 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.077 -3.415 -5.304 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.391 -3.628 -4.752 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.365 -4.511 -5.744 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.017 -4.624 -5.470 1.00 0.00 C ATOM 193 OH TYR A 13 -1.304 -5.722 -5.909 1.00 0.00 O ATOM 0 H TYR A 13 -4.844 -3.392 -1.912 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.512 -1.467 -2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.185 -1.104 -4.619 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.681 -0.278 -4.261 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.599 -1.758 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.132 -3.337 -5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.337 -3.707 -4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.865 -5.286 -6.306 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.901 -6.326 -6.398 1.00 0.00 H new ATOM 203 N ASP A 14 -5.264 -0.302 -0.650 1.00 0.00 N ATOM 204 CA ASP A 14 -5.962 0.688 0.219 1.00 0.00 C ATOM 205 C ASP A 14 -5.170 1.999 0.347 1.00 0.00 C ATOM 206 O ASP A 14 -5.419 2.799 1.227 1.00 0.00 O ATOM 207 CB ASP A 14 -6.172 -0.048 1.567 1.00 0.00 C ATOM 208 CG ASP A 14 -6.799 0.834 2.661 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.842 1.405 2.386 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.191 0.887 3.719 1.00 0.00 O ATOM 0 H ASP A 14 -4.770 -1.027 -0.130 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.917 1.010 -0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.811 -0.916 1.402 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.211 -0.422 1.920 1.00 0.00 H new ATOM 215 N CYS A 15 -4.235 2.172 -0.554 1.00 0.00 N ATOM 216 CA CYS A 15 -3.378 3.399 -0.567 1.00 0.00 C ATOM 217 C CYS A 15 -3.753 4.412 -1.647 1.00 0.00 C ATOM 218 O CYS A 15 -4.298 4.065 -2.677 1.00 0.00 O ATOM 219 CB CYS A 15 -1.936 3.002 -0.792 1.00 0.00 C ATOM 220 SG CYS A 15 -1.239 1.878 0.431 1.00 0.00 S ATOM 0 H CYS A 15 -4.026 1.503 -1.295 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.532 3.877 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.855 2.537 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.328 3.907 -0.816 1.00 0.00 H new ATOM 225 N CYS A 16 -3.430 5.648 -1.355 1.00 0.00 N ATOM 226 CA CYS A 16 -3.706 6.775 -2.286 1.00 0.00 C ATOM 227 C CYS A 16 -2.724 6.599 -3.454 1.00 0.00 C ATOM 228 O CYS A 16 -3.024 6.910 -4.591 1.00 0.00 O ATOM 229 CB CYS A 16 -3.453 8.081 -1.538 1.00 0.00 C ATOM 230 SG CYS A 16 -4.380 8.339 -0.006 1.00 0.00 S ATOM 0 H CYS A 16 -2.974 5.925 -0.485 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.732 6.792 -2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.390 8.138 -1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.676 8.907 -2.213 1.00 0.00 H new ATOM 235 N SER A 17 -1.569 6.092 -3.097 1.00 0.00 N ATOM 236 CA SER A 17 -0.473 5.832 -4.075 1.00 0.00 C ATOM 237 C SER A 17 -0.867 4.626 -4.945 1.00 0.00 C ATOM 238 O SER A 17 -0.348 4.446 -6.029 1.00 0.00 O ATOM 239 CB SER A 17 0.812 5.534 -3.285 1.00 0.00 C ATOM 240 OG SER A 17 1.808 5.318 -4.275 1.00 0.00 O ATOM 0 H SER A 17 -1.337 5.841 -2.136 1.00 0.00 H new ATOM 0 HA SER A 17 -0.307 6.693 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.077 6.366 -2.633 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.690 4.657 -2.649 1.00 0.00 H new ATOM 0 HG SER A 17 2.052 4.369 -4.292 1.00 0.00 H new ATOM 246 N GLY A 18 -1.781 3.838 -4.428 1.00 0.00 N ATOM 247 CA GLY A 18 -2.265 2.626 -5.155 1.00 0.00 C ATOM 248 C GLY A 18 -1.281 1.459 -5.030 1.00 0.00 C ATOM 249 O GLY A 18 -1.553 0.370 -5.499 1.00 0.00 O ATOM 0 H GLY A 18 -2.217 3.988 -3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.236 2.328 -4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.411 2.867 -6.208 1.00 0.00 H new ATOM 253 N SER A 19 -0.167 1.732 -4.399 1.00 0.00 N ATOM 254 CA SER A 19 0.896 0.706 -4.192 1.00 0.00 C ATOM 255 C SER A 19 1.108 0.502 -2.688 1.00 0.00 C ATOM 256 O SER A 19 1.387 1.444 -1.970 1.00 0.00 O ATOM 257 CB SER A 19 2.189 1.203 -4.874 1.00 0.00 C ATOM 258 OG SER A 19 2.481 2.454 -4.263 1.00 0.00 O ATOM 0 H SER A 19 0.054 2.648 -4.009 1.00 0.00 H new ATOM 0 HA SER A 19 0.609 -0.250 -4.629 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.006 0.496 -4.731 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.048 1.314 -5.949 1.00 0.00 H new ATOM 0 HG SER A 19 2.074 2.486 -3.372 1.00 0.00 H new ATOM 264 N CYS A 20 0.962 -0.728 -2.265 1.00 0.00 N ATOM 265 CA CYS A 20 1.139 -1.073 -0.823 1.00 0.00 C ATOM 266 C CYS A 20 2.031 -2.314 -0.695 1.00 0.00 C ATOM 267 O CYS A 20 1.757 -3.348 -1.273 1.00 0.00 O ATOM 268 CB CYS A 20 -0.246 -1.332 -0.205 1.00 0.00 C ATOM 269 SG CYS A 20 -0.290 -1.790 1.543 1.00 0.00 S ATOM 0 H CYS A 20 0.725 -1.517 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 20 1.620 -0.251 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.849 -0.433 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.729 -2.125 -0.776 1.00 0.00 H new ATOM 274 N GLY A 21 3.082 -2.154 0.067 1.00 0.00 N ATOM 275 CA GLY A 21 4.062 -3.256 0.307 1.00 0.00 C ATOM 276 C GLY A 21 3.487 -4.446 1.086 1.00 0.00 C ATOM 277 O GLY A 21 2.353 -4.443 1.526 1.00 0.00 O ATOM 0 H GLY A 21 3.307 -1.282 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.436 -3.611 -0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.916 -2.856 0.854 1.00 0.00 H new ATOM 281 N ARG A 22 4.339 -5.430 1.220 1.00 0.00 N ATOM 282 CA ARG A 22 3.998 -6.697 1.942 1.00 0.00 C ATOM 283 C ARG A 22 4.029 -6.456 3.458 1.00 0.00 C ATOM 284 O ARG A 22 3.538 -7.258 4.229 1.00 0.00 O ATOM 285 CB ARG A 22 5.026 -7.784 1.553 1.00 0.00 C ATOM 286 CG ARG A 22 5.045 -8.017 0.017 1.00 0.00 C ATOM 287 CD ARG A 22 3.670 -8.499 -0.501 1.00 0.00 C ATOM 288 NE ARG A 22 3.762 -8.697 -1.982 1.00 0.00 N ATOM 289 CZ ARG A 22 4.299 -9.771 -2.511 1.00 0.00 C ATOM 290 NH1 ARG A 22 4.781 -10.720 -1.753 1.00 0.00 N ATOM 291 NH2 ARG A 22 4.334 -9.859 -3.812 1.00 0.00 N ATOM 0 H ARG A 22 5.288 -5.408 0.847 1.00 0.00 H new ATOM 0 HA ARG A 22 2.997 -7.026 1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.019 -7.486 1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.783 -8.717 2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.321 -7.092 -0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.807 -8.756 -0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.386 -9.431 -0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.898 -7.767 -0.264 1.00 0.00 H new ATOM 0 HE ARG A 22 3.395 -7.973 -2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.742 -10.631 -0.738 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.196 -11.550 -2.177 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.951 -9.107 -4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.744 -10.680 -4.257 1.00 0.00 H new ATOM 305 N ARG A 23 4.613 -5.343 3.826 1.00 0.00 N ATOM 306 CA ARG A 23 4.726 -4.952 5.264 1.00 0.00 C ATOM 307 C ARG A 23 3.363 -4.369 5.690 1.00 0.00 C ATOM 308 O ARG A 23 3.096 -4.196 6.864 1.00 0.00 O ATOM 309 CB ARG A 23 5.847 -3.896 5.388 1.00 0.00 C ATOM 310 CG ARG A 23 6.047 -3.460 6.858 1.00 0.00 C ATOM 311 CD ARG A 23 7.155 -2.398 6.921 1.00 0.00 C ATOM 312 NE ARG A 23 7.308 -1.970 8.348 1.00 0.00 N ATOM 313 CZ ARG A 23 7.893 -0.842 8.670 1.00 0.00 C ATOM 314 NH1 ARG A 23 8.366 -0.047 7.748 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.986 -0.541 9.936 1.00 0.00 N ATOM 0 H ARG A 23 5.025 -4.675 3.175 1.00 0.00 H new ATOM 0 HA ARG A 23 4.973 -5.798 5.905 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.779 -4.304 4.997 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.600 -3.027 4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.117 -3.058 7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.315 -4.320 7.472 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.093 -2.804 6.543 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.900 -1.544 6.293 1.00 0.00 H new ATOM 0 HE ARG A 23 6.948 -2.572 9.089 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.282 -0.301 6.764 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.819 0.828 8.012 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.610 -1.176 10.640 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.435 0.329 10.222 1.00 0.00 H new ATOM 329 N GLY A 24 2.544 -4.087 4.705 1.00 0.00 N ATOM 330 CA GLY A 24 1.192 -3.515 4.960 1.00 0.00 C ATOM 331 C GLY A 24 1.282 -1.990 5.019 1.00 0.00 C ATOM 332 O GLY A 24 0.432 -1.354 5.610 1.00 0.00 O ATOM 0 H GLY A 24 2.763 -4.233 3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.503 -3.818 4.171 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.793 -3.902 5.898 1.00 0.00 H new ATOM 336 N LYS A 25 2.312 -1.455 4.404 1.00 0.00 N ATOM 337 CA LYS A 25 2.513 0.032 4.388 1.00 0.00 C ATOM 338 C LYS A 25 2.378 0.489 2.939 1.00 0.00 C ATOM 339 O LYS A 25 2.543 -0.297 2.028 1.00 0.00 O ATOM 340 CB LYS A 25 3.915 0.402 4.882 1.00 0.00 C ATOM 341 CG LYS A 25 4.201 -0.195 6.280 1.00 0.00 C ATOM 342 CD LYS A 25 3.239 0.387 7.346 1.00 0.00 C ATOM 343 CE LYS A 25 3.529 -0.268 8.711 1.00 0.00 C ATOM 344 NZ LYS A 25 4.936 -0.012 9.129 1.00 0.00 N ATOM 0 H LYS A 25 3.027 -1.988 3.909 1.00 0.00 H new ATOM 0 HA LYS A 25 1.780 0.508 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.659 0.041 4.172 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.013 1.487 4.922 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.095 -1.279 6.244 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.232 0.015 6.564 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.366 1.467 7.415 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.204 0.205 7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.844 0.126 9.462 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.352 -1.342 8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.404 -0.916 9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.445 0.468 8.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.942 0.591 9.977 1.00 0.00 H new ATOM 358 N CYS A 26 2.083 1.748 2.766 1.00 0.00 N ATOM 359 CA CYS A 26 1.922 2.306 1.385 1.00 0.00 C ATOM 360 C CYS A 26 3.210 2.737 0.682 1.00 0.00 C ATOM 361 O CYS A 26 4.292 2.712 1.233 1.00 0.00 O ATOM 362 CB CYS A 26 0.969 3.479 1.473 1.00 0.00 C ATOM 363 SG CYS A 26 -0.714 3.072 1.972 1.00 0.00 S ATOM 0 H CYS A 26 1.945 2.420 3.521 1.00 0.00 H new ATOM 0 HA CYS A 26 1.542 1.493 0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.375 4.203 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.933 3.970 0.500 1.00 0.00 H new