USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 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 4 LYS NZ :NH3+ 172:sc= 1.26 (180deg=0) USER MOD Set 1.2: A 17 SER OG : rot -170:sc= 1.49 USER MOD Single : A 1 CYS N :NH3+ -132:sc= 0.697 (180deg=0.0141) USER MOD Single : A 2 LYS NZ :NH3+ 158:sc= 2.46 (180deg=1.7) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= 1.31 (180deg=0.736) USER MOD Single : A 11 THR OG1 : rot 51:sc= 0.529 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 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= 0.847 (180deg=-0.688!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.592 -1.863 9.987 1.00 0.00 N ATOM 2 CA CYS A 1 7.387 -1.097 10.337 1.00 0.00 C ATOM 3 C CYS A 1 7.582 -0.435 11.690 1.00 0.00 C ATOM 4 O CYS A 1 8.617 -0.644 12.318 1.00 0.00 O ATOM 5 CB CYS A 1 6.124 -1.965 10.247 1.00 0.00 C ATOM 6 SG CYS A 1 6.283 -3.700 10.757 1.00 0.00 S ATOM 0 H1 CYS A 1 8.875 -1.638 9.012 1.00 0.00 H new ATOM 0 H2 CYS A 1 9.364 -1.613 10.638 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.391 -2.881 10.063 1.00 0.00 H new ATOM 0 HA CYS A 1 7.233 -0.300 9.609 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.349 -1.501 10.858 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.771 -1.945 9.216 1.00 0.00 H new ATOM 13 N LYS A 2 6.636 0.432 12.059 1.00 0.00 N ATOM 14 CA LYS A 2 6.712 1.335 13.198 1.00 0.00 C ATOM 15 C LYS A 2 6.801 0.560 14.502 1.00 0.00 C ATOM 16 O LYS A 2 6.883 -0.666 14.551 1.00 0.00 O ATOM 17 CB LYS A 2 5.361 2.080 13.265 1.00 0.00 C ATOM 18 CG LYS A 2 5.318 3.510 13.810 1.00 0.00 C ATOM 19 CD LYS A 2 6.370 4.386 13.125 1.00 0.00 C ATOM 20 CE LYS A 2 5.908 5.845 13.171 1.00 0.00 C ATOM 21 NZ LYS A 2 4.882 6.143 12.152 1.00 0.00 N ATOM 0 H LYS A 2 5.759 0.524 11.546 1.00 0.00 H new ATOM 0 HA LYS A 2 7.580 1.983 13.079 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.949 2.102 12.256 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.685 1.478 13.872 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.326 3.934 13.652 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.492 3.499 14.886 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.333 4.280 13.625 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.511 4.068 12.092 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.508 6.066 14.161 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.766 6.500 13.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.341 6.983 12.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.343 6.324 11.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.238 5.331 12.060 1.00 0.00 H new ATOM 35 N GLY A 3 6.654 1.326 15.572 1.00 0.00 N ATOM 36 CA GLY A 3 6.043 0.728 16.753 1.00 0.00 C ATOM 37 C GLY A 3 5.336 1.757 17.637 1.00 0.00 C ATOM 38 O GLY A 3 5.128 2.898 17.224 1.00 0.00 O ATOM 0 H GLY A 3 6.930 2.305 15.652 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.326 -0.031 16.441 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.811 0.220 17.337 1.00 0.00 H new ATOM 42 N LYS A 4 4.904 1.335 18.828 1.00 0.00 N ATOM 43 CA LYS A 4 3.740 1.882 19.476 1.00 0.00 C ATOM 44 C LYS A 4 3.781 3.349 19.910 1.00 0.00 C ATOM 45 O LYS A 4 4.821 3.912 20.238 1.00 0.00 O ATOM 46 CB LYS A 4 3.390 0.962 20.665 1.00 0.00 C ATOM 47 CG LYS A 4 3.461 -0.561 20.430 1.00 0.00 C ATOM 48 CD LYS A 4 2.802 -1.043 19.129 1.00 0.00 C ATOM 49 CE LYS A 4 1.299 -0.744 19.081 1.00 0.00 C ATOM 50 NZ LYS A 4 0.715 -1.113 17.778 1.00 0.00 N ATOM 0 H LYS A 4 5.365 0.598 19.362 1.00 0.00 H new ATOM 0 HA LYS A 4 2.967 1.904 18.708 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.060 1.207 21.489 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.379 1.205 20.993 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.508 -0.865 20.425 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.986 -1.067 21.271 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.291 -0.565 18.280 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.958 -2.117 19.023 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.793 -1.292 19.876 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.132 0.317 19.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.320 -1.026 17.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.083 -0.479 17.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.970 -2.095 17.549 1.00 0.00 H new ATOM 64 N GLY A 5 2.582 3.939 19.881 1.00 0.00 N ATOM 65 CA GLY A 5 2.174 5.308 20.162 1.00 0.00 C ATOM 66 C GLY A 5 3.061 6.404 19.593 1.00 0.00 C ATOM 67 O GLY A 5 2.925 7.556 20.017 1.00 0.00 O ATOM 0 H GLY A 5 1.766 3.383 19.623 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.164 5.450 19.777 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.124 5.435 21.243 1.00 0.00 H new ATOM 71 N ALA A 6 3.907 6.074 18.619 1.00 0.00 N ATOM 72 CA ALA A 6 4.629 7.020 17.800 1.00 0.00 C ATOM 73 C ALA A 6 3.644 7.753 16.877 1.00 0.00 C ATOM 74 O ALA A 6 2.592 7.199 16.550 1.00 0.00 O ATOM 75 CB ALA A 6 5.626 6.198 16.991 1.00 0.00 C ATOM 0 H ALA A 6 4.109 5.104 18.377 1.00 0.00 H new ATOM 0 HA ALA A 6 5.142 7.775 18.395 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.206 6.860 16.348 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.297 5.670 17.669 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.088 5.475 16.377 1.00 0.00 H new ATOM 81 N PRO A 7 3.962 8.980 16.437 1.00 0.00 N ATOM 82 CA PRO A 7 3.229 9.663 15.382 1.00 0.00 C ATOM 83 C PRO A 7 3.030 8.754 14.160 1.00 0.00 C ATOM 84 O PRO A 7 3.988 8.185 13.633 1.00 0.00 O ATOM 85 CB PRO A 7 4.077 10.888 15.027 1.00 0.00 C ATOM 86 CG PRO A 7 4.810 11.193 16.332 1.00 0.00 C ATOM 87 CD PRO A 7 5.049 9.807 16.932 1.00 0.00 C ATOM 0 HA PRO A 7 2.228 9.945 15.708 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.772 10.675 14.215 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.459 11.727 14.706 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.747 11.721 16.154 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.211 11.820 16.993 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.016 9.408 16.627 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.049 9.845 18.021 1.00 0.00 H new ATOM 95 N CYS A 8 1.785 8.599 13.715 1.00 0.00 N ATOM 96 CA CYS A 8 1.389 7.650 12.690 1.00 0.00 C ATOM 97 C CYS A 8 0.367 8.278 11.772 1.00 0.00 C ATOM 98 O CYS A 8 -0.314 9.242 12.119 1.00 0.00 O ATOM 99 CB CYS A 8 0.829 6.403 13.359 1.00 0.00 C ATOM 100 SG CYS A 8 -0.674 6.662 14.329 1.00 0.00 S ATOM 0 H CYS A 8 1.004 9.149 14.072 1.00 0.00 H new ATOM 0 HA CYS A 8 2.253 7.370 12.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.623 5.659 12.590 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.596 5.984 14.011 1.00 0.00 H new ATOM 105 N ARG A 9 0.332 7.747 10.557 1.00 0.00 N ATOM 106 CA ARG A 9 -0.203 8.421 9.409 1.00 0.00 C ATOM 107 C ARG A 9 -1.499 7.694 9.059 1.00 0.00 C ATOM 108 O ARG A 9 -1.492 6.845 8.172 1.00 0.00 O ATOM 109 CB ARG A 9 0.871 8.320 8.331 1.00 0.00 C ATOM 110 CG ARG A 9 2.229 8.850 8.811 1.00 0.00 C ATOM 111 CD ARG A 9 3.164 8.858 7.597 1.00 0.00 C ATOM 112 NE ARG A 9 4.565 9.082 7.975 1.00 0.00 N ATOM 113 CZ ARG A 9 5.424 8.120 8.352 1.00 0.00 C ATOM 114 NH1 ARG A 9 5.004 6.877 8.607 1.00 0.00 N ATOM 115 NH2 ARG A 9 6.721 8.414 8.474 1.00 0.00 N ATOM 0 H ARG A 9 0.686 6.813 10.350 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.441 9.475 9.551 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.977 7.280 8.024 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.554 8.881 7.452 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.127 9.853 9.225 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.631 8.218 9.603 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.080 7.908 7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.848 9.637 6.903 1.00 0.00 H new ATOM 0 HE ARG A 9 4.913 10.041 7.949 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.015 6.644 8.517 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.672 6.161 8.892 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.050 9.360 8.282 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.383 7.692 8.760 1.00 0.00 H new ATOM 129 N LYS A 10 -2.574 7.978 9.813 1.00 0.00 N ATOM 130 CA LYS A 10 -3.769 7.108 9.933 1.00 0.00 C ATOM 131 C LYS A 10 -4.067 6.252 8.705 1.00 0.00 C ATOM 132 O LYS A 10 -3.974 5.024 8.719 1.00 0.00 O ATOM 133 CB LYS A 10 -4.976 7.945 10.406 1.00 0.00 C ATOM 134 CG LYS A 10 -5.309 7.747 11.893 1.00 0.00 C ATOM 135 CD LYS A 10 -6.625 8.479 12.186 1.00 0.00 C ATOM 136 CE LYS A 10 -7.058 8.317 13.645 1.00 0.00 C ATOM 137 NZ LYS A 10 -7.270 6.902 13.988 1.00 0.00 N ATOM 0 H LYS A 10 -2.644 8.831 10.368 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.543 6.361 10.694 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.771 9.000 10.224 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.848 7.682 9.808 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.404 6.686 12.124 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.507 8.139 12.519 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.509 9.538 11.958 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.407 8.095 11.531 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.298 8.742 14.301 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.977 8.877 13.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.294 6.795 15.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.173 6.579 13.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.493 6.330 13.599 1.00 0.00 H new ATOM 151 N THR A 11 -4.442 6.936 7.650 1.00 0.00 N ATOM 152 CA THR A 11 -4.895 6.321 6.413 1.00 0.00 C ATOM 153 C THR A 11 -3.847 5.406 5.749 1.00 0.00 C ATOM 154 O THR A 11 -4.240 4.429 5.115 1.00 0.00 O ATOM 155 CB THR A 11 -5.428 7.410 5.471 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.613 8.561 5.549 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.844 7.826 5.882 1.00 0.00 C ATOM 0 H THR A 11 -4.443 7.956 7.621 1.00 0.00 H new ATOM 0 HA THR A 11 -5.710 5.640 6.658 1.00 0.00 H new ATOM 0 HB THR A 11 -5.428 7.003 4.460 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.674 8.305 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.207 8.599 5.204 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.506 6.961 5.834 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.828 8.215 6.900 1.00 0.00 H new ATOM 165 N MET A 12 -2.538 5.674 5.871 1.00 0.00 N ATOM 166 CA MET A 12 -1.512 4.958 5.098 1.00 0.00 C ATOM 167 C MET A 12 -1.073 3.623 5.738 1.00 0.00 C ATOM 168 O MET A 12 0.045 3.185 5.478 1.00 0.00 O ATOM 169 CB MET A 12 -0.253 5.851 4.806 1.00 0.00 C ATOM 170 CG MET A 12 -0.485 7.270 4.212 1.00 0.00 C ATOM 171 SD MET A 12 -1.236 8.508 5.300 1.00 0.00 S ATOM 172 CE MET A 12 -1.298 9.925 4.182 1.00 0.00 C ATOM 0 H MET A 12 -2.164 6.384 6.500 1.00 0.00 H new ATOM 0 HA MET A 12 -1.999 4.719 4.152 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.298 5.966 5.739 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.393 5.303 4.120 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.476 7.656 3.873 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.116 7.168 3.329 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.737 10.778 4.700 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.288 10.178 3.858 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.906 9.676 3.312 1.00 0.00 H new ATOM 182 N TYR A 13 -1.927 2.947 6.522 1.00 0.00 N ATOM 183 CA TYR A 13 -1.634 1.609 7.073 1.00 0.00 C ATOM 184 C TYR A 13 -0.255 1.612 7.778 1.00 0.00 C ATOM 185 O TYR A 13 0.654 0.857 7.442 1.00 0.00 O ATOM 186 CB TYR A 13 -1.817 0.525 6.011 1.00 0.00 C ATOM 187 CG TYR A 13 -3.187 -0.141 6.007 1.00 0.00 C ATOM 188 CD1 TYR A 13 -4.283 0.678 5.725 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.409 -1.483 6.391 1.00 0.00 C ATOM 190 CE1 TYR A 13 -5.593 0.177 5.763 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.721 -1.993 6.428 1.00 0.00 C ATOM 192 CZ TYR A 13 -5.811 -1.167 6.103 1.00 0.00 C ATOM 193 OH TYR A 13 -7.083 -1.656 6.145 1.00 0.00 O ATOM 0 H TYR A 13 -2.841 3.310 6.793 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.358 1.357 7.848 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.639 0.964 5.029 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.056 -0.242 6.160 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.119 1.715 5.473 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.575 -2.116 6.655 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.428 0.822 5.532 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.890 -3.022 6.707 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.061 -2.603 6.395 1.00 0.00 H new ATOM 203 N ASP A 14 -0.093 2.510 8.755 1.00 0.00 N ATOM 204 CA ASP A 14 1.236 2.911 9.246 1.00 0.00 C ATOM 205 C ASP A 14 1.909 1.886 10.170 1.00 0.00 C ATOM 206 O ASP A 14 3.138 1.828 10.233 1.00 0.00 O ATOM 207 CB ASP A 14 1.067 4.289 9.888 1.00 0.00 C ATOM 208 CG ASP A 14 2.360 4.928 10.387 1.00 0.00 C ATOM 209 OD1 ASP A 14 2.793 4.641 11.523 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.861 5.826 9.676 1.00 0.00 O ATOM 0 H ASP A 14 -0.868 2.977 9.226 1.00 0.00 H new ATOM 0 HA ASP A 14 1.934 2.958 8.410 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.605 4.958 9.162 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.375 4.201 10.726 1.00 0.00 H new ATOM 215 N CYS A 15 1.120 1.091 10.900 1.00 0.00 N ATOM 216 CA CYS A 15 1.608 0.390 12.095 1.00 0.00 C ATOM 217 C CYS A 15 1.992 -1.066 11.846 1.00 0.00 C ATOM 218 O CYS A 15 1.456 -1.726 10.960 1.00 0.00 O ATOM 219 CB CYS A 15 0.615 0.465 13.268 1.00 0.00 C ATOM 220 SG CYS A 15 0.113 2.129 13.714 1.00 0.00 S ATOM 0 H CYS A 15 0.138 0.916 10.685 1.00 0.00 H new ATOM 0 HA CYS A 15 2.518 0.926 12.364 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.273 -0.113 13.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.065 -0.011 14.139 1.00 0.00 H new ATOM 225 N CYS A 16 2.933 -1.559 12.654 1.00 0.00 N ATOM 226 CA CYS A 16 3.578 -2.863 12.451 1.00 0.00 C ATOM 227 C CYS A 16 2.667 -4.028 12.894 1.00 0.00 C ATOM 228 O CYS A 16 2.826 -5.153 12.430 1.00 0.00 O ATOM 229 CB CYS A 16 4.824 -2.861 13.354 1.00 0.00 C ATOM 230 SG CYS A 16 6.323 -3.739 12.846 1.00 0.00 S ATOM 0 H CYS A 16 3.274 -1.061 13.476 1.00 0.00 H new ATOM 0 HA CYS A 16 3.807 -3.003 11.395 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.101 -1.820 13.519 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.523 -3.268 14.319 1.00 0.00 H new ATOM 235 N SER A 17 1.779 -3.767 13.860 1.00 0.00 N ATOM 236 CA SER A 17 0.999 -4.719 14.647 1.00 0.00 C ATOM 237 C SER A 17 -0.497 -4.432 14.567 1.00 0.00 C ATOM 238 O SER A 17 -1.216 -4.922 13.699 1.00 0.00 O ATOM 239 CB SER A 17 1.550 -4.782 16.086 1.00 0.00 C ATOM 240 OG SER A 17 1.582 -3.501 16.699 1.00 0.00 O ATOM 0 H SER A 17 1.573 -2.805 14.131 1.00 0.00 H new ATOM 0 HA SER A 17 1.111 -5.716 14.220 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.932 -5.454 16.682 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.556 -5.202 16.071 1.00 0.00 H new ATOM 0 HG SER A 17 2.079 -3.554 17.542 1.00 0.00 H new ATOM 246 N GLY A 18 -0.919 -3.640 15.536 1.00 0.00 N ATOM 247 CA GLY A 18 -2.193 -2.941 15.618 1.00 0.00 C ATOM 248 C GLY A 18 -2.241 -1.864 14.532 1.00 0.00 C ATOM 249 O GLY A 18 -1.655 -2.039 13.466 1.00 0.00 O ATOM 0 H GLY A 18 -0.335 -3.453 16.351 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.017 -3.643 15.489 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.312 -2.488 16.603 1.00 0.00 H new ATOM 253 N SER A 19 -2.924 -0.745 14.771 1.00 0.00 N ATOM 254 CA SER A 19 -3.133 0.246 13.719 1.00 0.00 C ATOM 255 C SER A 19 -3.235 1.643 14.344 1.00 0.00 C ATOM 256 O SER A 19 -3.397 1.762 15.556 1.00 0.00 O ATOM 257 CB SER A 19 -4.375 -0.212 12.913 1.00 0.00 C ATOM 258 OG SER A 19 -5.290 -0.936 13.718 1.00 0.00 O ATOM 0 H SER A 19 -3.337 -0.505 15.672 1.00 0.00 H new ATOM 0 HA SER A 19 -2.300 0.319 13.020 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.875 0.659 12.490 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.056 -0.834 12.077 1.00 0.00 H new ATOM 0 HG SER A 19 -6.060 -1.206 13.176 1.00 0.00 H new ATOM 264 N CYS A 20 -3.029 2.709 13.556 1.00 0.00 N ATOM 265 CA CYS A 20 -3.072 4.105 13.989 1.00 0.00 C ATOM 266 C CYS A 20 -4.465 4.465 14.528 1.00 0.00 C ATOM 267 O CYS A 20 -5.266 5.106 13.846 1.00 0.00 O ATOM 268 CB CYS A 20 -2.699 4.952 12.767 1.00 0.00 C ATOM 269 SG CYS A 20 -2.302 6.692 13.052 1.00 0.00 S ATOM 0 H CYS A 20 -2.820 2.614 12.562 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.374 4.290 14.806 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.841 4.486 12.283 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.527 4.907 12.060 1.00 0.00 H new ATOM 274 N GLY A 21 -4.771 4.002 15.739 1.00 0.00 N ATOM 275 CA GLY A 21 -6.155 3.828 16.207 1.00 0.00 C ATOM 276 C GLY A 21 -6.767 5.156 16.712 1.00 0.00 C ATOM 277 O GLY A 21 -6.260 6.210 16.318 1.00 0.00 O ATOM 0 H GLY A 21 -4.068 3.735 16.429 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.765 3.433 15.395 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.176 3.091 17.009 1.00 0.00 H new ATOM 281 N ARG A 22 -7.845 5.188 17.530 1.00 0.00 N ATOM 282 CA ARG A 22 -8.603 6.410 17.798 1.00 0.00 C ATOM 283 C ARG A 22 -7.693 7.580 18.178 1.00 0.00 C ATOM 284 O ARG A 22 -7.885 8.699 17.711 1.00 0.00 O ATOM 285 CB ARG A 22 -9.635 6.161 18.912 1.00 0.00 C ATOM 286 CG ARG A 22 -10.881 5.347 18.514 1.00 0.00 C ATOM 287 CD ARG A 22 -10.663 3.838 18.318 1.00 0.00 C ATOM 288 NE ARG A 22 -10.243 3.521 16.943 1.00 0.00 N ATOM 289 CZ ARG A 22 -9.612 2.406 16.541 1.00 0.00 C ATOM 290 NH1 ARG A 22 -9.370 1.423 17.412 1.00 0.00 N ATOM 291 NH2 ARG A 22 -9.201 2.289 15.279 1.00 0.00 N ATOM 0 H ARG A 22 -8.204 4.366 18.016 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.119 6.681 16.877 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.136 5.645 19.732 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.965 7.126 19.296 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.643 5.488 19.280 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.280 5.760 17.588 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.907 3.486 19.020 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.585 3.304 18.549 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.452 4.216 16.226 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.665 1.519 18.384 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.891 0.576 17.105 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.366 3.047 14.617 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.722 1.441 14.975 1.00 0.00 H new ATOM 305 N ARG A 23 -6.685 7.307 19.009 1.00 0.00 N ATOM 306 CA ARG A 23 -5.798 8.325 19.547 1.00 0.00 C ATOM 307 C ARG A 23 -4.878 8.990 18.510 1.00 0.00 C ATOM 308 O ARG A 23 -4.195 9.953 18.851 1.00 0.00 O ATOM 309 CB ARG A 23 -5.027 7.755 20.745 1.00 0.00 C ATOM 310 CG ARG A 23 -3.835 6.846 20.415 1.00 0.00 C ATOM 311 CD ARG A 23 -4.134 5.479 19.779 1.00 0.00 C ATOM 312 NE ARG A 23 -2.896 4.690 19.838 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.722 3.364 19.798 1.00 0.00 C ATOM 314 NH1 ARG A 23 -3.627 2.555 19.240 1.00 0.00 N ATOM 315 NH2 ARG A 23 -1.610 2.862 20.331 1.00 0.00 N ATOM 0 H ARG A 23 -6.465 6.363 19.327 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.429 9.147 19.886 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.666 8.588 21.347 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.725 7.193 21.365 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.173 7.391 19.742 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.280 6.673 21.337 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.938 4.974 20.314 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.464 5.599 18.747 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.039 5.236 19.922 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.476 2.945 18.831 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.469 1.547 19.223 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.921 3.484 20.754 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.447 1.855 20.317 1.00 0.00 H new ATOM 329 N GLY A 24 -4.816 8.493 17.267 1.00 0.00 N ATOM 330 CA GLY A 24 -3.985 9.122 16.235 1.00 0.00 C ATOM 331 C GLY A 24 -2.494 9.010 16.569 1.00 0.00 C ATOM 332 O GLY A 24 -1.712 9.893 16.223 1.00 0.00 O ATOM 0 H GLY A 24 -5.326 7.666 16.955 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.180 8.650 15.272 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.259 10.172 16.136 1.00 0.00 H new ATOM 336 N LYS A 25 -2.104 7.916 17.230 1.00 0.00 N ATOM 337 CA LYS A 25 -0.722 7.533 17.515 1.00 0.00 C ATOM 338 C LYS A 25 -0.688 6.001 17.362 1.00 0.00 C ATOM 339 O LYS A 25 -1.754 5.383 17.332 1.00 0.00 O ATOM 340 CB LYS A 25 -0.196 8.016 18.883 1.00 0.00 C ATOM 341 CG LYS A 25 -0.704 9.378 19.351 1.00 0.00 C ATOM 342 CD LYS A 25 0.348 10.069 20.235 1.00 0.00 C ATOM 343 CE LYS A 25 0.420 9.543 21.679 1.00 0.00 C ATOM 344 NZ LYS A 25 0.859 8.134 21.749 1.00 0.00 N ATOM 0 H LYS A 25 -2.777 7.243 17.597 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.040 8.025 16.821 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.461 7.273 19.635 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.893 8.051 18.840 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.931 10.004 18.488 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.632 9.255 19.909 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.327 9.951 19.771 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.135 11.138 20.262 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.108 10.163 22.254 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.560 9.638 22.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.352 7.968 22.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.030 7.509 21.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.504 7.932 20.959 1.00 0.00 H new ATOM 358 N CYS A 26 0.499 5.424 17.149 1.00 0.00 N ATOM 359 CA CYS A 26 0.535 4.176 16.347 1.00 0.00 C ATOM 360 C CYS A 26 -0.084 3.131 17.298 1.00 0.00 C ATOM 361 O CYS A 26 0.447 2.922 18.390 1.00 0.00 O ATOM 362 CB CYS A 26 1.929 3.577 15.938 1.00 0.00 C ATOM 363 SG CYS A 26 1.998 2.779 14.318 1.00 0.00 S ATOM 0 H CYS A 26 1.398 5.765 17.490 1.00 0.00 H new ATOM 0 HA CYS A 26 0.047 4.406 15.400 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.668 4.378 15.959 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.226 2.849 16.693 1.00 0.00 H new HETATM 368 N NH2 A 27 -1.145 2.441 16.902 1.00 0.00 N TER 371 NH2 A 27