USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 -97:sc= 0.719 USER MOD Set 1.2: A 19 SER OG : rot 50:sc= 1.14 USER MOD Set 2.1: A 1 CYS N :NH3+ -108:sc= 0.0155 (180deg=0) USER MOD Set 2.2: 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+ 140:sc= -1.16 (180deg=-2.27) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 12 MET CE :methyl -130:sc= -0.0557 (180deg=-1.14) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.337 6.804 1.047 1.00 0.00 N ATOM 2 CA CYS A 1 -7.079 6.108 0.655 1.00 0.00 C ATOM 3 C CYS A 1 -5.965 6.535 1.621 1.00 0.00 C ATOM 4 O CYS A 1 -5.845 7.695 1.964 1.00 0.00 O ATOM 5 CB CYS A 1 -6.677 6.497 -0.774 1.00 0.00 C ATOM 6 SG CYS A 1 -6.286 8.235 -1.100 1.00 0.00 S ATOM 0 H1 CYS A 1 -8.993 6.120 1.475 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.120 7.552 1.736 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.777 7.226 0.205 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.234 5.030 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.808 5.901 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.489 6.206 -1.441 1.00 0.00 H new ATOM 13 N LYS A 2 -5.183 5.569 2.031 1.00 0.00 N ATOM 14 CA LYS A 2 -4.046 5.815 2.977 1.00 0.00 C ATOM 15 C LYS A 2 -2.803 6.310 2.244 1.00 0.00 C ATOM 16 O LYS A 2 -2.364 5.733 1.272 1.00 0.00 O ATOM 17 CB LYS A 2 -3.721 4.509 3.725 1.00 0.00 C ATOM 18 CG LYS A 2 -4.724 4.107 4.853 1.00 0.00 C ATOM 19 CD LYS A 2 -6.223 4.126 4.468 1.00 0.00 C ATOM 20 CE LYS A 2 -6.848 5.540 4.538 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.249 5.493 4.035 1.00 0.00 N ATOM 0 H LYS A 2 -5.286 4.596 1.744 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.347 6.590 3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.675 3.698 2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.727 4.601 4.163 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.470 3.104 5.196 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.578 4.780 5.698 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.338 3.734 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.772 3.459 5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.832 5.905 5.565 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.260 6.238 3.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.667 6.444 4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.253 5.162 3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.807 4.840 4.621 1.00 0.00 H new ATOM 35 N GLY A 3 -2.273 7.385 2.764 1.00 0.00 N ATOM 36 CA GLY A 3 -1.043 8.010 2.172 1.00 0.00 C ATOM 37 C GLY A 3 0.136 7.027 2.141 1.00 0.00 C ATOM 38 O GLY A 3 0.078 5.979 2.752 1.00 0.00 O ATOM 0 H GLY A 3 -2.641 7.866 3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.259 8.350 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.767 8.891 2.752 1.00 0.00 H new ATOM 42 N LYS A 4 1.176 7.387 1.430 1.00 0.00 N ATOM 43 CA LYS A 4 2.375 6.502 1.334 1.00 0.00 C ATOM 44 C LYS A 4 2.993 6.211 2.718 1.00 0.00 C ATOM 45 O LYS A 4 3.098 7.088 3.554 1.00 0.00 O ATOM 46 CB LYS A 4 3.384 7.199 0.392 1.00 0.00 C ATOM 47 CG LYS A 4 3.808 8.595 0.909 1.00 0.00 C ATOM 48 CD LYS A 4 4.781 9.214 -0.118 1.00 0.00 C ATOM 49 CE LYS A 4 5.239 10.602 0.353 1.00 0.00 C ATOM 50 NZ LYS A 4 6.154 11.193 -0.662 1.00 0.00 N ATOM 0 H LYS A 4 1.245 8.261 0.909 1.00 0.00 H new ATOM 0 HA LYS A 4 2.090 5.529 0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.268 6.571 0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.941 7.301 -0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.934 9.234 1.038 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.288 8.510 1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.645 8.563 -0.249 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.293 9.295 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.376 11.251 0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.747 10.522 1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.465 12.133 -0.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.983 10.577 -0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.654 11.282 -1.570 1.00 0.00 H new ATOM 64 N GLY A 5 3.375 4.971 2.902 1.00 0.00 N ATOM 65 CA GLY A 5 3.993 4.507 4.186 1.00 0.00 C ATOM 66 C GLY A 5 2.966 4.326 5.317 1.00 0.00 C ATOM 67 O GLY A 5 3.342 4.013 6.429 1.00 0.00 O ATOM 0 H GLY A 5 3.282 4.240 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.507 3.561 4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.748 5.227 4.500 1.00 0.00 H new ATOM 71 N ALA A 6 1.708 4.526 5.006 1.00 0.00 N ATOM 72 CA ALA A 6 0.623 4.379 6.029 1.00 0.00 C ATOM 73 C ALA A 6 0.032 2.950 5.998 1.00 0.00 C ATOM 74 O ALA A 6 0.072 2.311 4.964 1.00 0.00 O ATOM 75 CB ALA A 6 -0.463 5.414 5.722 1.00 0.00 C ATOM 0 H ALA A 6 1.382 4.788 4.076 1.00 0.00 H new ATOM 0 HA ALA A 6 1.029 4.545 7.027 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.266 5.327 6.454 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.035 6.415 5.770 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.862 5.237 4.723 1.00 0.00 H new ATOM 81 N PRO A 7 -0.499 2.482 7.112 1.00 0.00 N ATOM 82 CA PRO A 7 -0.991 1.076 7.246 1.00 0.00 C ATOM 83 C PRO A 7 -2.104 0.715 6.239 1.00 0.00 C ATOM 84 O PRO A 7 -3.260 1.037 6.440 1.00 0.00 O ATOM 85 CB PRO A 7 -1.460 0.937 8.703 1.00 0.00 C ATOM 86 CG PRO A 7 -1.421 2.336 9.335 1.00 0.00 C ATOM 87 CD PRO A 7 -0.679 3.271 8.372 1.00 0.00 C ATOM 0 HA PRO A 7 -0.193 0.371 7.010 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.469 0.526 8.744 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.814 0.251 9.250 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.432 2.700 9.516 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.916 2.304 10.300 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.251 4.180 8.188 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.282 3.578 8.784 1.00 0.00 H new ATOM 95 N CYS A 8 -1.701 0.053 5.182 1.00 0.00 N ATOM 96 CA CYS A 8 -2.647 -0.384 4.100 1.00 0.00 C ATOM 97 C CYS A 8 -2.807 -1.902 3.947 1.00 0.00 C ATOM 98 O CYS A 8 -2.338 -2.682 4.753 1.00 0.00 O ATOM 99 CB CYS A 8 -2.153 0.192 2.805 1.00 0.00 C ATOM 100 SG CYS A 8 -0.403 -0.128 2.481 1.00 0.00 S ATOM 0 H CYS A 8 -0.730 -0.211 5.018 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.635 -0.020 4.380 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.745 -0.218 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.320 1.269 2.810 1.00 0.00 H new ATOM 105 N ARG A 9 -3.487 -2.237 2.877 1.00 0.00 N ATOM 106 CA ARG A 9 -3.784 -3.641 2.495 1.00 0.00 C ATOM 107 C ARG A 9 -3.794 -3.735 0.944 1.00 0.00 C ATOM 108 O ARG A 9 -4.708 -3.287 0.270 1.00 0.00 O ATOM 109 CB ARG A 9 -5.133 -3.960 3.116 1.00 0.00 C ATOM 110 CG ARG A 9 -5.556 -5.382 2.789 1.00 0.00 C ATOM 111 CD ARG A 9 -6.950 -5.659 3.391 1.00 0.00 C ATOM 112 NE ARG A 9 -7.928 -4.648 2.866 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.198 -3.537 3.514 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.624 -3.261 4.656 1.00 0.00 N ATOM 115 NH2 ARG A 9 -9.055 -2.712 2.984 1.00 0.00 N ATOM 0 H ARG A 9 -3.865 -1.551 2.224 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.045 -4.360 2.849 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.080 -3.831 4.197 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.882 -3.259 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.580 -5.526 1.709 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.829 -6.089 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.277 -6.666 3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.906 -5.608 4.479 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.397 -4.829 1.979 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.952 -3.914 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.848 -2.393 5.143 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.495 -2.937 2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.287 -1.841 3.461 1.00 0.00 H new ATOM 129 N LYS A 10 -2.734 -4.335 0.457 1.00 0.00 N ATOM 130 CA LYS A 10 -2.509 -4.548 -1.012 1.00 0.00 C ATOM 131 C LYS A 10 -3.735 -5.198 -1.657 1.00 0.00 C ATOM 132 O LYS A 10 -4.025 -4.951 -2.813 1.00 0.00 O ATOM 133 CB LYS A 10 -1.312 -5.503 -1.308 1.00 0.00 C ATOM 134 CG LYS A 10 -0.043 -5.202 -0.468 1.00 0.00 C ATOM 135 CD LYS A 10 -0.061 -5.895 0.935 1.00 0.00 C ATOM 136 CE LYS A 10 -0.013 -7.431 0.783 1.00 0.00 C ATOM 137 NZ LYS A 10 1.210 -7.838 0.032 1.00 0.00 N ATOM 0 H LYS A 10 -1.983 -4.701 1.043 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.306 -3.557 -1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.625 -6.530 -1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.059 -5.435 -2.366 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.838 -5.532 -1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.050 -4.124 -0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.790 -5.556 1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.961 -5.606 1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.018 -7.901 1.766 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.903 -7.780 0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.610 -8.697 0.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.961 -8.029 -0.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.912 -7.072 0.071 1.00 0.00 H new ATOM 151 N THR A 11 -4.387 -6.010 -0.858 1.00 0.00 N ATOM 152 CA THR A 11 -5.626 -6.762 -1.267 1.00 0.00 C ATOM 153 C THR A 11 -6.474 -5.968 -2.259 1.00 0.00 C ATOM 154 O THR A 11 -6.915 -6.490 -3.266 1.00 0.00 O ATOM 155 CB THR A 11 -6.481 -7.052 -0.028 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.634 -7.790 0.842 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.634 -8.029 -0.337 1.00 0.00 C ATOM 0 H THR A 11 -4.100 -6.192 0.104 1.00 0.00 H new ATOM 0 HA THR A 11 -5.303 -7.686 -1.746 1.00 0.00 H new ATOM 0 HB THR A 11 -6.877 -6.113 0.358 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.121 -8.010 1.664 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.214 -8.206 0.569 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.280 -7.599 -1.103 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.224 -8.973 -0.696 1.00 0.00 H new ATOM 165 N MET A 12 -6.664 -4.721 -1.919 1.00 0.00 N ATOM 166 CA MET A 12 -7.472 -3.808 -2.782 1.00 0.00 C ATOM 167 C MET A 12 -6.780 -2.457 -2.913 1.00 0.00 C ATOM 168 O MET A 12 -7.382 -1.493 -3.344 1.00 0.00 O ATOM 169 CB MET A 12 -8.870 -3.647 -2.148 1.00 0.00 C ATOM 170 CG MET A 12 -8.796 -3.123 -0.698 1.00 0.00 C ATOM 171 SD MET A 12 -10.390 -2.813 0.106 1.00 0.00 S ATOM 172 CE MET A 12 -10.791 -4.514 0.581 1.00 0.00 C ATOM 0 H MET A 12 -6.291 -4.291 -1.073 1.00 0.00 H new ATOM 0 HA MET A 12 -7.571 -4.229 -3.782 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.464 -2.960 -2.751 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.385 -4.608 -2.160 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.241 -3.844 -0.098 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.222 -2.197 -0.695 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.804 -4.753 0.258 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.088 -5.199 0.107 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.722 -4.615 1.664 1.00 0.00 H new ATOM 182 N TYR A 13 -5.524 -2.448 -2.535 1.00 0.00 N ATOM 183 CA TYR A 13 -4.692 -1.213 -2.591 1.00 0.00 C ATOM 184 C TYR A 13 -5.444 -0.105 -1.864 1.00 0.00 C ATOM 185 O TYR A 13 -6.034 0.790 -2.439 1.00 0.00 O ATOM 186 CB TYR A 13 -4.430 -0.862 -4.073 1.00 0.00 C ATOM 187 CG TYR A 13 -3.642 -2.025 -4.694 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.344 -2.273 -4.291 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.213 -2.841 -5.652 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.627 -3.315 -4.837 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.495 -3.883 -6.197 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.199 -4.128 -5.792 1.00 0.00 C ATOM 193 OH TYR A 13 -1.481 -5.172 -6.340 1.00 0.00 O ATOM 0 H TYR A 13 -5.032 -3.269 -2.182 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.726 -1.350 -2.105 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.371 -0.711 -4.603 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.867 0.068 -4.152 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.887 -1.644 -3.541 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.228 -2.661 -5.975 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.612 -3.496 -4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.950 -4.513 -6.947 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.037 -5.642 -6.996 1.00 0.00 H new ATOM 203 N ASP A 14 -5.363 -0.247 -0.570 1.00 0.00 N ATOM 204 CA ASP A 14 -6.009 0.699 0.384 1.00 0.00 C ATOM 205 C ASP A 14 -5.164 1.978 0.515 1.00 0.00 C ATOM 206 O ASP A 14 -5.294 2.719 1.468 1.00 0.00 O ATOM 207 CB ASP A 14 -6.145 -0.072 1.720 1.00 0.00 C ATOM 208 CG ASP A 14 -6.726 0.800 2.848 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.877 1.181 2.711 1.00 0.00 O ATOM 210 OD2 ASP A 14 -5.978 1.037 3.784 1.00 0.00 O ATOM 0 H ASP A 14 -4.856 -1.009 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.991 1.030 0.046 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.786 -0.941 1.571 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.166 -0.445 2.021 1.00 0.00 H new ATOM 215 N CYS A 15 -4.318 2.190 -0.465 1.00 0.00 N ATOM 216 CA CYS A 15 -3.425 3.392 -0.485 1.00 0.00 C ATOM 217 C CYS A 15 -3.701 4.331 -1.659 1.00 0.00 C ATOM 218 O CYS A 15 -4.167 3.914 -2.702 1.00 0.00 O ATOM 219 CB CYS A 15 -1.984 2.963 -0.598 1.00 0.00 C ATOM 220 SG CYS A 15 -1.380 1.825 0.659 1.00 0.00 S ATOM 0 H CYS A 15 -4.207 1.569 -1.266 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.626 3.922 0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.842 2.499 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.360 3.856 -0.577 1.00 0.00 H new ATOM 225 N CYS A 16 -3.389 5.583 -1.433 1.00 0.00 N ATOM 226 CA CYS A 16 -3.583 6.628 -2.472 1.00 0.00 C ATOM 227 C CYS A 16 -2.534 6.338 -3.560 1.00 0.00 C ATOM 228 O CYS A 16 -2.744 6.603 -4.728 1.00 0.00 O ATOM 229 CB CYS A 16 -3.350 7.992 -1.831 1.00 0.00 C ATOM 230 SG CYS A 16 -4.394 8.418 -0.416 1.00 0.00 S ATOM 0 H CYS A 16 -3.001 5.926 -0.554 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.585 6.625 -2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.309 8.044 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.488 8.755 -2.597 1.00 0.00 H new ATOM 235 N SER A 17 -1.432 5.793 -3.103 1.00 0.00 N ATOM 236 CA SER A 17 -0.287 5.424 -3.988 1.00 0.00 C ATOM 237 C SER A 17 -0.720 4.269 -4.904 1.00 0.00 C ATOM 238 O SER A 17 -0.212 4.118 -5.999 1.00 0.00 O ATOM 239 CB SER A 17 0.893 4.993 -3.100 1.00 0.00 C ATOM 240 OG SER A 17 1.937 4.671 -4.007 1.00 0.00 O ATOM 0 H SER A 17 -1.277 5.583 -2.117 1.00 0.00 H new ATOM 0 HA SER A 17 0.016 6.269 -4.606 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.191 5.794 -2.423 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.629 4.135 -2.482 1.00 0.00 H new ATOM 0 HG SER A 17 1.956 3.702 -4.153 1.00 0.00 H new ATOM 246 N GLY A 18 -1.655 3.490 -4.412 1.00 0.00 N ATOM 247 CA GLY A 18 -2.182 2.326 -5.182 1.00 0.00 C ATOM 248 C GLY A 18 -1.192 1.157 -5.246 1.00 0.00 C ATOM 249 O GLY A 18 -1.468 0.158 -5.879 1.00 0.00 O ATOM 0 H GLY A 18 -2.080 3.617 -3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.111 1.985 -4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.424 2.646 -6.195 1.00 0.00 H new ATOM 253 N SER A 19 -0.073 1.328 -4.589 1.00 0.00 N ATOM 254 CA SER A 19 0.988 0.276 -4.559 1.00 0.00 C ATOM 255 C SER A 19 1.415 0.051 -3.101 1.00 0.00 C ATOM 256 O SER A 19 2.497 0.420 -2.682 1.00 0.00 O ATOM 257 CB SER A 19 2.162 0.770 -5.444 1.00 0.00 C ATOM 258 OG SER A 19 2.558 2.014 -4.883 1.00 0.00 O ATOM 0 H SER A 19 0.154 2.171 -4.061 1.00 0.00 H new ATOM 0 HA SER A 19 0.634 -0.678 -4.950 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.986 0.056 -5.439 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.850 0.888 -6.482 1.00 0.00 H new ATOM 0 HG SER A 19 2.679 1.913 -3.916 1.00 0.00 H new ATOM 264 N CYS A 20 0.521 -0.562 -2.367 1.00 0.00 N ATOM 265 CA CYS A 20 0.792 -0.851 -0.930 1.00 0.00 C ATOM 266 C CYS A 20 1.881 -1.911 -0.719 1.00 0.00 C ATOM 267 O CYS A 20 1.883 -2.957 -1.339 1.00 0.00 O ATOM 268 CB CYS A 20 -0.517 -1.311 -0.257 1.00 0.00 C ATOM 269 SG CYS A 20 -0.405 -1.866 1.459 1.00 0.00 S ATOM 0 H CYS A 20 -0.389 -0.875 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 20 1.163 0.069 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.229 -0.486 -0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.935 -2.125 -0.850 1.00 0.00 H new ATOM 274 N GLY A 21 2.779 -1.568 0.168 1.00 0.00 N ATOM 275 CA GLY A 21 3.928 -2.447 0.537 1.00 0.00 C ATOM 276 C GLY A 21 3.439 -3.708 1.264 1.00 0.00 C ATOM 277 O GLY A 21 2.443 -3.689 1.964 1.00 0.00 O ATOM 0 H GLY A 21 2.761 -0.680 0.670 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.478 -2.730 -0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.620 -1.899 1.176 1.00 0.00 H new ATOM 281 N ARG A 22 4.185 -4.766 1.069 1.00 0.00 N ATOM 282 CA ARG A 22 3.859 -6.086 1.691 1.00 0.00 C ATOM 283 C ARG A 22 4.163 -6.078 3.195 1.00 0.00 C ATOM 284 O ARG A 22 3.738 -6.961 3.914 1.00 0.00 O ATOM 285 CB ARG A 22 4.682 -7.168 0.940 1.00 0.00 C ATOM 286 CG ARG A 22 4.320 -8.589 1.451 1.00 0.00 C ATOM 287 CD ARG A 22 5.060 -9.658 0.623 1.00 0.00 C ATOM 288 NE ARG A 22 6.537 -9.487 0.799 1.00 0.00 N ATOM 289 CZ ARG A 22 7.220 -10.177 1.681 1.00 0.00 C ATOM 290 NH1 ARG A 22 6.635 -11.052 2.458 1.00 0.00 N ATOM 291 NH2 ARG A 22 8.504 -9.964 1.759 1.00 0.00 N ATOM 0 H ARG A 22 5.026 -4.770 0.491 1.00 0.00 H new ATOM 0 HA ARG A 22 2.794 -6.301 1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.488 -7.101 -0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.747 -6.986 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.588 -8.684 2.503 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.244 -8.745 1.381 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.757 -10.655 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.795 -9.566 -0.430 1.00 0.00 H new ATOM 0 HE ARG A 22 7.028 -8.812 0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.630 -11.208 2.384 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.184 -11.578 3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.946 -9.279 1.146 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.067 -10.482 2.433 1.00 0.00 H new ATOM 305 N ARG A 23 4.885 -5.075 3.627 1.00 0.00 N ATOM 306 CA ARG A 23 5.233 -4.969 5.077 1.00 0.00 C ATOM 307 C ARG A 23 4.021 -4.407 5.843 1.00 0.00 C ATOM 308 O ARG A 23 4.067 -4.255 7.049 1.00 0.00 O ATOM 309 CB ARG A 23 6.458 -4.035 5.232 1.00 0.00 C ATOM 310 CG ARG A 23 6.161 -2.622 4.674 1.00 0.00 C ATOM 311 CD ARG A 23 7.398 -1.732 4.880 1.00 0.00 C ATOM 312 NE ARG A 23 7.079 -0.377 4.332 1.00 0.00 N ATOM 313 CZ ARG A 23 7.622 0.717 4.809 1.00 0.00 C ATOM 314 NH1 ARG A 23 8.478 0.670 5.795 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.275 1.852 4.268 1.00 0.00 N ATOM 0 H ARG A 23 5.248 -4.325 3.039 1.00 0.00 H new ATOM 0 HA ARG A 23 5.483 -5.949 5.484 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.732 -3.963 6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.313 -4.463 4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.912 -2.680 3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.298 -2.191 5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.650 -1.667 5.938 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.264 -2.156 4.371 1.00 0.00 H new ATOM 0 HE ARG A 23 6.416 -0.302 3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.734 -0.228 6.206 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.891 1.531 6.154 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.603 1.867 3.501 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.676 2.725 4.612 1.00 0.00 H new ATOM 329 N GLY A 24 2.972 -4.115 5.106 1.00 0.00 N ATOM 330 CA GLY A 24 1.723 -3.567 5.710 1.00 0.00 C ATOM 331 C GLY A 24 1.675 -2.041 5.649 1.00 0.00 C ATOM 332 O GLY A 24 0.792 -1.449 6.236 1.00 0.00 O ATOM 0 H GLY A 24 2.934 -4.237 4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.858 -3.977 5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.651 -3.890 6.749 1.00 0.00 H new ATOM 336 N LYS A 25 2.611 -1.451 4.944 1.00 0.00 N ATOM 337 CA LYS A 25 2.648 0.046 4.823 1.00 0.00 C ATOM 338 C LYS A 25 2.448 0.386 3.355 1.00 0.00 C ATOM 339 O LYS A 25 2.624 -0.470 2.514 1.00 0.00 O ATOM 340 CB LYS A 25 4.010 0.591 5.273 1.00 0.00 C ATOM 341 CG LYS A 25 4.331 0.189 6.732 1.00 0.00 C ATOM 342 CD LYS A 25 3.306 0.822 7.697 1.00 0.00 C ATOM 343 CE LYS A 25 3.609 0.371 9.130 1.00 0.00 C ATOM 344 NZ LYS A 25 2.617 0.975 10.062 1.00 0.00 N ATOM 0 H LYS A 25 3.354 -1.941 4.445 1.00 0.00 H new ATOM 0 HA LYS A 25 1.874 0.488 5.450 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.790 0.214 4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.015 1.677 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.312 -0.896 6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.338 0.515 6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.350 1.909 7.629 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.295 0.526 7.417 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.570 -0.716 9.196 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.618 0.672 9.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.823 0.669 11.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.675 2.012 10.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.660 0.667 9.797 1.00 0.00 H new ATOM 358 N CYS A 26 2.092 1.614 3.086 1.00 0.00 N ATOM 359 CA CYS A 26 1.868 2.043 1.670 1.00 0.00 C ATOM 360 C CYS A 26 3.144 2.389 0.899 1.00 0.00 C ATOM 361 O CYS A 26 4.226 2.469 1.446 1.00 0.00 O ATOM 362 CB CYS A 26 0.937 3.253 1.662 1.00 0.00 C ATOM 363 SG CYS A 26 -0.766 2.991 2.189 1.00 0.00 S ATOM 0 H CYS A 26 1.946 2.342 3.786 1.00 0.00 H new ATOM 0 HA CYS A 26 1.431 1.186 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.374 4.019 2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.918 3.657 0.650 1.00 0.00 H new HETATM 368 N NH2 A 27 3.042 2.601 -0.388 1.00 0.00 N TER 371 NH2 A 27