USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 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 -103:sc= 0.127 USER MOD Set 1.2: A 19 SER OG : rot 31:sc= 0.732 USER MOD Single : A 1 CYS N :NH3+ -148:sc= 0.0551 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0.331 (180deg=0.331) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -131:sc= 1.25 (180deg=-0.561) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00908 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+ 161:sc= -0.056 (180deg=-0.521) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.376 7.082 0.993 1.00 0.00 N ATOM 2 CA CYS A 1 -7.126 6.308 0.754 1.00 0.00 C ATOM 3 C CYS A 1 -6.069 6.691 1.795 1.00 0.00 C ATOM 4 O CYS A 1 -6.047 7.799 2.296 1.00 0.00 O ATOM 5 CB CYS A 1 -6.569 6.610 -0.643 1.00 0.00 C ATOM 6 SG CYS A 1 -6.116 8.329 -0.986 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.198 6.509 0.714 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.448 7.322 2.002 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.356 7.956 0.430 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.361 5.246 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.687 5.989 -0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.311 6.301 -1.379 1.00 0.00 H new ATOM 13 N LYS A 2 -5.223 5.736 2.078 1.00 0.00 N ATOM 14 CA LYS A 2 -4.120 5.915 3.068 1.00 0.00 C ATOM 15 C LYS A 2 -2.858 6.420 2.355 1.00 0.00 C ATOM 16 O LYS A 2 -2.424 5.845 1.377 1.00 0.00 O ATOM 17 CB LYS A 2 -3.869 4.552 3.759 1.00 0.00 C ATOM 18 CG LYS A 2 -5.010 4.158 4.742 1.00 0.00 C ATOM 19 CD LYS A 2 -6.410 4.141 4.092 1.00 0.00 C ATOM 20 CE LYS A 2 -7.447 3.638 5.108 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.785 3.570 4.459 1.00 0.00 N ATOM 0 H LYS A 2 -5.252 4.811 1.650 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.391 6.656 3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.766 3.777 2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.925 4.593 4.302 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.798 3.171 5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.015 4.858 5.578 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.676 5.142 3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.406 3.496 3.213 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.161 2.654 5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.482 4.306 5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.487 3.230 5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.058 4.517 4.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.746 2.916 3.651 1.00 0.00 H new ATOM 35 N GLY A 3 -2.314 7.488 2.882 1.00 0.00 N ATOM 36 CA GLY A 3 -1.078 8.114 2.309 1.00 0.00 C ATOM 37 C GLY A 3 0.112 7.149 2.191 1.00 0.00 C ATOM 38 O GLY A 3 0.035 6.000 2.578 1.00 0.00 O ATOM 0 H GLY A 3 -2.682 7.965 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.309 8.513 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.787 8.959 2.934 1.00 0.00 H new ATOM 42 N LYS A 4 1.190 7.662 1.652 1.00 0.00 N ATOM 43 CA LYS A 4 2.427 6.838 1.472 1.00 0.00 C ATOM 44 C LYS A 4 2.952 6.343 2.832 1.00 0.00 C ATOM 45 O LYS A 4 2.995 7.090 3.790 1.00 0.00 O ATOM 46 CB LYS A 4 3.490 7.712 0.762 1.00 0.00 C ATOM 47 CG LYS A 4 4.803 6.928 0.494 1.00 0.00 C ATOM 48 CD LYS A 4 4.540 5.729 -0.448 1.00 0.00 C ATOM 49 CE LYS A 4 5.856 4.984 -0.709 1.00 0.00 C ATOM 50 NZ LYS A 4 5.615 3.836 -1.628 1.00 0.00 N ATOM 0 H LYS A 4 1.267 8.625 1.326 1.00 0.00 H new ATOM 0 HA LYS A 4 2.204 5.959 0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.087 8.077 -0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.709 8.586 1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.544 7.591 0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.219 6.572 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.811 5.054 0.000 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.115 6.079 -1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.588 5.663 -1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.274 4.626 0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.510 3.336 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.931 3.183 -1.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.235 4.187 -2.530 1.00 0.00 H new ATOM 64 N GLY A 5 3.332 5.091 2.861 1.00 0.00 N ATOM 65 CA GLY A 5 3.865 4.463 4.110 1.00 0.00 C ATOM 66 C GLY A 5 2.806 4.299 5.211 1.00 0.00 C ATOM 67 O GLY A 5 3.157 4.057 6.349 1.00 0.00 O ATOM 0 H GLY A 5 3.295 4.465 2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.280 3.485 3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.685 5.071 4.492 1.00 0.00 H new ATOM 71 N ALA A 6 1.553 4.439 4.850 1.00 0.00 N ATOM 72 CA ALA A 6 0.439 4.297 5.843 1.00 0.00 C ATOM 73 C ALA A 6 -0.123 2.855 5.814 1.00 0.00 C ATOM 74 O ALA A 6 -0.029 2.200 4.795 1.00 0.00 O ATOM 75 CB ALA A 6 -0.648 5.308 5.477 1.00 0.00 C ATOM 0 H ALA A 6 1.250 4.648 3.899 1.00 0.00 H new ATOM 0 HA ALA A 6 0.802 4.490 6.853 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.473 5.227 6.184 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.235 6.316 5.515 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.012 5.103 4.470 1.00 0.00 H new ATOM 81 N PRO A 7 -0.689 2.389 6.910 1.00 0.00 N ATOM 82 CA PRO A 7 -1.164 0.976 7.034 1.00 0.00 C ATOM 83 C PRO A 7 -2.242 0.603 5.998 1.00 0.00 C ATOM 84 O PRO A 7 -3.394 0.966 6.133 1.00 0.00 O ATOM 85 CB PRO A 7 -1.675 0.835 8.476 1.00 0.00 C ATOM 86 CG PRO A 7 -1.666 2.234 9.108 1.00 0.00 C ATOM 87 CD PRO A 7 -0.928 3.185 8.153 1.00 0.00 C ATOM 0 HA PRO A 7 -0.351 0.281 6.825 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.681 0.416 8.487 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.040 0.154 9.043 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.685 2.581 9.278 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.171 2.210 10.079 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.525 4.073 7.943 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.011 3.528 8.587 1.00 0.00 H new ATOM 95 N CYS A 8 -1.804 -0.110 4.989 1.00 0.00 N ATOM 96 CA CYS A 8 -2.697 -0.579 3.877 1.00 0.00 C ATOM 97 C CYS A 8 -2.813 -2.102 3.736 1.00 0.00 C ATOM 98 O CYS A 8 -2.210 -2.866 4.465 1.00 0.00 O ATOM 99 CB CYS A 8 -2.158 -0.020 2.597 1.00 0.00 C ATOM 100 SG CYS A 8 -0.394 -0.334 2.365 1.00 0.00 S ATOM 0 H CYS A 8 -0.831 -0.397 4.886 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.702 -0.228 4.113 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.709 -0.450 1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.334 1.055 2.576 1.00 0.00 H new ATOM 105 N ARG A 9 -3.618 -2.453 2.763 1.00 0.00 N ATOM 106 CA ARG A 9 -3.901 -3.865 2.400 1.00 0.00 C ATOM 107 C ARG A 9 -3.972 -3.973 0.867 1.00 0.00 C ATOM 108 O ARG A 9 -4.746 -3.313 0.190 1.00 0.00 O ATOM 109 CB ARG A 9 -5.255 -4.375 3.025 1.00 0.00 C ATOM 110 CG ARG A 9 -6.510 -3.487 2.786 1.00 0.00 C ATOM 111 CD ARG A 9 -6.476 -2.224 3.671 1.00 0.00 C ATOM 112 NE ARG A 9 -6.464 -2.673 5.100 1.00 0.00 N ATOM 113 CZ ARG A 9 -5.988 -1.928 6.065 1.00 0.00 C ATOM 114 NH1 ARG A 9 -5.497 -0.745 5.819 1.00 0.00 N ATOM 115 NH2 ARG A 9 -6.020 -2.405 7.278 1.00 0.00 N ATOM 0 H ARG A 9 -4.112 -1.777 2.181 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.101 -4.489 2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.460 -5.369 2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.114 -4.484 4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.559 -3.198 1.736 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.411 -4.061 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.592 -1.625 3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.344 -1.595 3.474 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.840 -3.593 5.329 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.480 -0.388 4.864 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.130 -0.176 6.582 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.408 -3.332 7.451 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.657 -1.851 8.054 1.00 0.00 H new ATOM 129 N LYS A 10 -3.108 -4.844 0.403 1.00 0.00 N ATOM 130 CA LYS A 10 -2.958 -5.154 -1.055 1.00 0.00 C ATOM 131 C LYS A 10 -4.307 -5.641 -1.585 1.00 0.00 C ATOM 132 O LYS A 10 -4.616 -5.470 -2.749 1.00 0.00 O ATOM 133 CB LYS A 10 -1.932 -6.290 -1.300 1.00 0.00 C ATOM 134 CG LYS A 10 -0.486 -6.014 -0.806 1.00 0.00 C ATOM 135 CD LYS A 10 -0.409 -5.848 0.729 1.00 0.00 C ATOM 136 CE LYS A 10 1.054 -5.797 1.155 1.00 0.00 C ATOM 137 NZ LYS A 10 1.149 -5.627 2.633 1.00 0.00 N ATOM 0 H LYS A 10 -2.475 -5.374 1.001 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.615 -4.249 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.296 -7.194 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.897 -6.497 -2.369 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.163 -6.834 -1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.107 -5.112 -1.286 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.921 -4.935 1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.915 -6.678 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.561 -6.713 0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.559 -4.972 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.812 -4.856 2.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.210 -5.396 3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.491 -6.510 3.063 1.00 0.00 H new ATOM 151 N THR A 11 -5.041 -6.233 -0.669 1.00 0.00 N ATOM 152 CA THR A 11 -6.404 -6.803 -0.908 1.00 0.00 C ATOM 153 C THR A 11 -7.193 -5.954 -1.906 1.00 0.00 C ATOM 154 O THR A 11 -7.940 -6.468 -2.717 1.00 0.00 O ATOM 155 CB THR A 11 -7.139 -6.855 0.444 1.00 0.00 C ATOM 156 OG1 THR A 11 -6.321 -7.679 1.263 1.00 0.00 O ATOM 157 CG2 THR A 11 -8.472 -7.623 0.349 1.00 0.00 C ATOM 0 H THR A 11 -4.725 -6.348 0.294 1.00 0.00 H new ATOM 0 HA THR A 11 -6.313 -7.802 -1.335 1.00 0.00 H new ATOM 0 HB THR A 11 -7.322 -5.840 0.797 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.725 -7.761 2.152 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.956 -7.634 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.124 -7.132 -0.373 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.280 -8.647 0.027 1.00 0.00 H new ATOM 165 N MET A 12 -6.981 -4.669 -1.794 1.00 0.00 N ATOM 166 CA MET A 12 -7.670 -3.700 -2.693 1.00 0.00 C ATOM 167 C MET A 12 -6.793 -2.463 -2.890 1.00 0.00 C ATOM 168 O MET A 12 -7.256 -1.488 -3.450 1.00 0.00 O ATOM 169 CB MET A 12 -9.024 -3.307 -2.049 1.00 0.00 C ATOM 170 CG MET A 12 -8.793 -2.685 -0.648 1.00 0.00 C ATOM 171 SD MET A 12 -10.253 -2.114 0.258 1.00 0.00 S ATOM 172 CE MET A 12 -10.210 -0.379 -0.259 1.00 0.00 C ATOM 0 H MET A 12 -6.353 -4.246 -1.110 1.00 0.00 H new ATOM 0 HA MET A 12 -7.848 -4.152 -3.669 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.546 -2.595 -2.689 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.662 -4.186 -1.963 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.281 -3.424 -0.031 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.115 -1.839 -0.762 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.042 0.158 0.198 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.269 0.072 0.058 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.293 -0.321 -1.344 1.00 0.00 H new ATOM 182 N TYR A 13 -5.560 -2.544 -2.431 1.00 0.00 N ATOM 183 CA TYR A 13 -4.600 -1.400 -2.549 1.00 0.00 C ATOM 184 C TYR A 13 -5.331 -0.196 -1.958 1.00 0.00 C ATOM 185 O TYR A 13 -5.831 0.682 -2.634 1.00 0.00 O ATOM 186 CB TYR A 13 -4.237 -1.201 -4.039 1.00 0.00 C ATOM 187 CG TYR A 13 -3.503 -2.472 -4.489 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.169 -2.649 -4.171 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.156 -3.458 -5.202 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.501 -3.790 -4.558 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.487 -4.599 -5.590 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.155 -4.773 -5.271 1.00 0.00 C ATOM 193 OH TYR A 13 -1.485 -5.916 -5.657 1.00 0.00 O ATOM 0 H TYR A 13 -5.176 -3.370 -1.973 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.661 -1.563 -2.020 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.134 -1.040 -4.637 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.605 -0.323 -4.169 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.646 -1.886 -3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.198 -3.334 -5.457 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.459 -3.915 -4.302 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.009 -5.363 -6.148 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.096 -6.503 -6.150 1.00 0.00 H new ATOM 203 N ASP A 14 -5.335 -0.241 -0.655 1.00 0.00 N ATOM 204 CA ASP A 14 -5.993 0.803 0.183 1.00 0.00 C ATOM 205 C ASP A 14 -5.146 2.076 0.309 1.00 0.00 C ATOM 206 O ASP A 14 -5.375 2.898 1.174 1.00 0.00 O ATOM 207 CB ASP A 14 -6.250 0.114 1.530 1.00 0.00 C ATOM 208 CG ASP A 14 -6.904 1.026 2.577 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.934 1.599 2.258 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.323 1.092 3.648 1.00 0.00 O ATOM 0 H ASP A 14 -4.893 -0.986 -0.117 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.920 1.161 -0.264 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.889 -0.754 1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.304 -0.256 1.925 1.00 0.00 H new ATOM 215 N CYS A 15 -4.192 2.194 -0.574 1.00 0.00 N ATOM 216 CA CYS A 15 -3.286 3.386 -0.575 1.00 0.00 C ATOM 217 C CYS A 15 -3.577 4.372 -1.706 1.00 0.00 C ATOM 218 O CYS A 15 -4.082 4.001 -2.748 1.00 0.00 O ATOM 219 CB CYS A 15 -1.866 2.930 -0.726 1.00 0.00 C ATOM 220 SG CYS A 15 -1.283 1.726 0.481 1.00 0.00 S ATOM 0 H CYS A 15 -3.997 1.509 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.457 3.899 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.748 2.502 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.218 3.805 -0.677 1.00 0.00 H new ATOM 225 N CYS A 16 -3.233 5.611 -1.449 1.00 0.00 N ATOM 226 CA CYS A 16 -3.437 6.698 -2.443 1.00 0.00 C ATOM 227 C CYS A 16 -2.393 6.460 -3.548 1.00 0.00 C ATOM 228 O CYS A 16 -2.620 6.746 -4.708 1.00 0.00 O ATOM 229 CB CYS A 16 -3.202 8.038 -1.755 1.00 0.00 C ATOM 230 SG CYS A 16 -4.215 8.440 -0.312 1.00 0.00 S ATOM 0 H CYS A 16 -2.811 5.915 -0.572 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.444 6.705 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.156 8.078 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.349 8.824 -2.496 1.00 0.00 H new ATOM 235 N SER A 17 -1.273 5.932 -3.114 1.00 0.00 N ATOM 236 CA SER A 17 -0.130 5.614 -4.021 1.00 0.00 C ATOM 237 C SER A 17 -0.536 4.481 -4.980 1.00 0.00 C ATOM 238 O SER A 17 0.066 4.311 -6.023 1.00 0.00 O ATOM 239 CB SER A 17 1.070 5.188 -3.151 1.00 0.00 C ATOM 240 OG SER A 17 2.114 4.909 -4.072 1.00 0.00 O ATOM 0 H SER A 17 -1.102 5.702 -2.135 1.00 0.00 H new ATOM 0 HA SER A 17 0.143 6.484 -4.618 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.356 5.980 -2.459 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.830 4.311 -2.550 1.00 0.00 H new ATOM 0 HG SER A 17 2.214 3.939 -4.169 1.00 0.00 H new ATOM 246 N GLY A 18 -1.547 3.743 -4.589 1.00 0.00 N ATOM 247 CA GLY A 18 -2.044 2.609 -5.426 1.00 0.00 C ATOM 248 C GLY A 18 -1.227 1.332 -5.213 1.00 0.00 C ATOM 249 O GLY A 18 -1.666 0.256 -5.572 1.00 0.00 O ATOM 0 H GLY A 18 -2.054 3.881 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.089 2.414 -5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.005 2.892 -6.478 1.00 0.00 H new ATOM 253 N SER A 19 -0.063 1.492 -4.637 1.00 0.00 N ATOM 254 CA SER A 19 0.844 0.340 -4.364 1.00 0.00 C ATOM 255 C SER A 19 1.057 0.235 -2.852 1.00 0.00 C ATOM 256 O SER A 19 1.455 1.196 -2.224 1.00 0.00 O ATOM 257 CB SER A 19 2.181 0.582 -5.096 1.00 0.00 C ATOM 258 OG SER A 19 2.668 1.820 -4.593 1.00 0.00 O ATOM 0 H SER A 19 0.304 2.396 -4.338 1.00 0.00 H new ATOM 0 HA SER A 19 0.413 -0.594 -4.723 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.887 -0.226 -4.902 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.036 0.626 -6.175 1.00 0.00 H new ATOM 0 HG SER A 19 2.369 1.937 -3.667 1.00 0.00 H new ATOM 264 N CYS A 20 0.778 -0.927 -2.316 1.00 0.00 N ATOM 265 CA CYS A 20 0.949 -1.145 -0.849 1.00 0.00 C ATOM 266 C CYS A 20 2.089 -2.118 -0.526 1.00 0.00 C ATOM 267 O CYS A 20 2.081 -3.265 -0.929 1.00 0.00 O ATOM 268 CB CYS A 20 -0.379 -1.669 -0.268 1.00 0.00 C ATOM 269 SG CYS A 20 -0.344 -2.142 1.476 1.00 0.00 S ATOM 0 H CYS A 20 0.438 -1.737 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 20 1.217 -0.191 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.140 -0.900 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.693 -2.533 -0.853 1.00 0.00 H new ATOM 274 N GLY A 21 3.038 -1.586 0.204 1.00 0.00 N ATOM 275 CA GLY A 21 4.253 -2.337 0.651 1.00 0.00 C ATOM 276 C GLY A 21 3.890 -3.627 1.403 1.00 0.00 C ATOM 277 O GLY A 21 2.949 -3.670 2.171 1.00 0.00 O ATOM 0 H GLY A 21 3.018 -0.617 0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.866 -2.583 -0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.856 -1.699 1.297 1.00 0.00 H new ATOM 281 N ARG A 22 4.693 -4.620 1.133 1.00 0.00 N ATOM 282 CA ARG A 22 4.564 -5.995 1.720 1.00 0.00 C ATOM 283 C ARG A 22 4.761 -6.051 3.235 1.00 0.00 C ATOM 284 O ARG A 22 4.403 -7.028 3.864 1.00 0.00 O ATOM 285 CB ARG A 22 5.599 -6.942 1.050 1.00 0.00 C ATOM 286 CG ARG A 22 7.092 -6.616 1.393 1.00 0.00 C ATOM 287 CD ARG A 22 7.533 -5.194 0.974 1.00 0.00 C ATOM 288 NE ARG A 22 7.281 -5.016 -0.492 1.00 0.00 N ATOM 289 CZ ARG A 22 8.066 -5.539 -1.402 1.00 0.00 C ATOM 290 NH1 ARG A 22 9.111 -6.244 -1.056 1.00 0.00 N ATOM 291 NH2 ARG A 22 7.771 -5.334 -2.655 1.00 0.00 N ATOM 0 H ARG A 22 5.481 -4.530 0.491 1.00 0.00 H new ATOM 0 HA ARG A 22 3.539 -6.310 1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.385 -7.967 1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.469 -6.896 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.242 -6.731 2.467 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.736 -7.345 0.901 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.982 -4.446 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.590 -5.048 1.195 1.00 0.00 H new ATOM 0 HE ARG A 22 6.473 -4.470 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.322 -6.392 -0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.715 -6.646 -1.773 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.950 -4.781 -2.902 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.361 -5.727 -3.389 1.00 0.00 H new ATOM 305 N ARG A 23 5.318 -5.000 3.772 1.00 0.00 N ATOM 306 CA ARG A 23 5.562 -4.940 5.244 1.00 0.00 C ATOM 307 C ARG A 23 4.230 -4.593 5.929 1.00 0.00 C ATOM 308 O ARG A 23 4.049 -4.869 7.099 1.00 0.00 O ATOM 309 CB ARG A 23 6.708 -3.889 5.415 1.00 0.00 C ATOM 310 CG ARG A 23 7.144 -3.612 6.883 1.00 0.00 C ATOM 311 CD ARG A 23 6.185 -2.650 7.617 1.00 0.00 C ATOM 312 NE ARG A 23 6.216 -1.346 6.879 1.00 0.00 N ATOM 313 CZ ARG A 23 7.155 -0.454 7.079 1.00 0.00 C ATOM 314 NH1 ARG A 23 8.113 -0.670 7.941 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.104 0.653 6.390 1.00 0.00 N ATOM 0 H ARG A 23 5.617 -4.175 3.252 1.00 0.00 H new ATOM 0 HA ARG A 23 5.884 -5.870 5.712 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.578 -4.230 4.853 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.387 -2.949 4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.193 -4.555 7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.149 -3.189 6.886 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.174 -3.056 7.638 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.495 -2.513 8.653 1.00 0.00 H new ATOM 0 HE ARG A 23 5.482 -1.146 6.199 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.137 -1.542 8.469 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.837 0.034 8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.349 0.803 5.721 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.819 1.369 6.521 1.00 0.00 H new ATOM 329 N GLY A 24 3.339 -4.009 5.164 1.00 0.00 N ATOM 330 CA GLY A 24 1.992 -3.614 5.678 1.00 0.00 C ATOM 331 C GLY A 24 1.762 -2.109 5.566 1.00 0.00 C ATOM 332 O GLY A 24 0.768 -1.613 6.061 1.00 0.00 O ATOM 0 H GLY A 24 3.495 -3.785 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.220 -4.142 5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.896 -3.920 6.720 1.00 0.00 H new ATOM 336 N LYS A 25 2.675 -1.430 4.915 1.00 0.00 N ATOM 337 CA LYS A 25 2.533 0.055 4.760 1.00 0.00 C ATOM 338 C LYS A 25 2.442 0.389 3.286 1.00 0.00 C ATOM 339 O LYS A 25 2.728 -0.445 2.454 1.00 0.00 O ATOM 340 CB LYS A 25 3.750 0.757 5.387 1.00 0.00 C ATOM 341 CG LYS A 25 3.836 0.469 6.909 1.00 0.00 C ATOM 342 CD LYS A 25 2.615 1.043 7.665 1.00 0.00 C ATOM 343 CE LYS A 25 2.728 0.708 9.161 1.00 0.00 C ATOM 344 NZ LYS A 25 3.969 1.303 9.732 1.00 0.00 N ATOM 0 H LYS A 25 3.507 -1.835 4.486 1.00 0.00 H new ATOM 0 HA LYS A 25 1.630 0.398 5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.662 0.417 4.897 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.680 1.832 5.220 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.894 -0.607 7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.751 0.903 7.311 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.564 2.123 7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.694 0.626 7.258 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.856 1.089 9.693 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.738 -0.373 9.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.884 1.355 10.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.786 0.710 9.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.104 2.260 9.347 1.00 0.00 H new ATOM 358 N CYS A 26 2.044 1.600 3.009 1.00 0.00 N ATOM 359 CA CYS A 26 1.905 2.052 1.593 1.00 0.00 C ATOM 360 C CYS A 26 3.187 2.449 0.859 1.00 0.00 C ATOM 361 O CYS A 26 4.255 2.570 1.426 1.00 0.00 O ATOM 362 CB CYS A 26 0.933 3.214 1.579 1.00 0.00 C ATOM 363 SG CYS A 26 -0.764 2.858 2.069 1.00 0.00 S ATOM 0 H CYS A 26 1.807 2.303 3.709 1.00 0.00 H new ATOM 0 HA CYS A 26 1.556 1.180 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.322 3.990 2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.916 3.631 0.572 1.00 0.00 H new