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 Single : A 1 CYS N :NH3+ -110:sc= 0.204 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= 0.117 (180deg=-0.526) USER MOD Single : A 4 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00297) USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= 1.91 (180deg=0.258) USER MOD Single : A 11 THR OG1 : rot 39:sc= 0.43 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 2.2 (180deg=0.902) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 9.852 -0.106 10.152 1.00 0.00 N ATOM 2 CA CYS A 1 8.408 0.012 10.395 1.00 0.00 C ATOM 3 C CYS A 1 8.227 0.516 11.812 1.00 0.00 C ATOM 4 O CYS A 1 9.137 0.380 12.630 1.00 0.00 O ATOM 5 CB CYS A 1 7.589 -1.267 10.277 1.00 0.00 C ATOM 6 SG CYS A 1 8.104 -2.564 11.430 1.00 0.00 S ATOM 0 H1 CYS A 1 10.151 0.626 9.477 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.366 0.018 11.048 1.00 0.00 H new ATOM 0 H3 CYS A 1 10.062 -1.046 9.759 1.00 0.00 H new ATOM 0 HA CYS A 1 8.040 0.676 9.612 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.539 -1.034 10.451 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.667 -1.646 9.258 1.00 0.00 H new ATOM 13 N LYS A 2 7.053 1.075 12.065 1.00 0.00 N ATOM 14 CA LYS A 2 6.779 1.881 13.238 1.00 0.00 C ATOM 15 C LYS A 2 6.062 0.989 14.256 1.00 0.00 C ATOM 16 O LYS A 2 5.865 -0.197 14.010 1.00 0.00 O ATOM 17 CB LYS A 2 5.846 2.995 12.740 1.00 0.00 C ATOM 18 CG LYS A 2 6.055 4.308 13.479 1.00 0.00 C ATOM 19 CD LYS A 2 7.415 4.867 13.008 1.00 0.00 C ATOM 20 CE LYS A 2 7.364 5.801 11.789 1.00 0.00 C ATOM 21 NZ LYS A 2 7.089 5.066 10.540 1.00 0.00 N ATOM 0 H LYS A 2 6.249 0.977 11.445 1.00 0.00 H new ATOM 0 HA LYS A 2 7.670 2.296 13.709 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.011 3.152 11.674 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.810 2.676 12.859 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.250 5.009 13.258 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.053 4.150 14.558 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.872 5.406 13.837 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.070 4.028 12.773 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.593 6.556 11.943 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.313 6.329 11.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.311 5.672 9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.677 4.209 10.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.085 4.798 10.509 1.00 0.00 H new ATOM 35 N GLY A 3 5.607 1.558 15.373 1.00 0.00 N ATOM 36 CA GLY A 3 4.554 0.896 16.153 1.00 0.00 C ATOM 37 C GLY A 3 4.087 1.696 17.373 1.00 0.00 C ATOM 38 O GLY A 3 3.741 2.861 17.235 1.00 0.00 O ATOM 0 H GLY A 3 5.936 2.446 15.751 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.698 0.709 15.504 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.919 -0.075 16.486 1.00 0.00 H new ATOM 42 N LYS A 4 3.958 1.059 18.536 1.00 0.00 N ATOM 43 CA LYS A 4 3.012 1.509 19.580 1.00 0.00 C ATOM 44 C LYS A 4 3.214 2.970 20.048 1.00 0.00 C ATOM 45 O LYS A 4 4.335 3.381 20.330 1.00 0.00 O ATOM 46 CB LYS A 4 2.920 0.506 20.761 1.00 0.00 C ATOM 47 CG LYS A 4 1.809 0.860 21.764 1.00 0.00 C ATOM 48 CD LYS A 4 1.595 -0.337 22.707 1.00 0.00 C ATOM 49 CE LYS A 4 0.648 -0.032 23.877 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.685 0.422 23.437 1.00 0.00 N ATOM 0 H LYS A 4 4.493 0.228 18.788 1.00 0.00 H new ATOM 0 HA LYS A 4 2.038 1.518 19.090 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.742 -0.495 20.368 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.877 0.478 21.282 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.084 1.746 22.335 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.885 1.095 21.236 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.195 -1.174 22.134 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.559 -0.654 23.103 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.537 -0.927 24.490 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.096 0.734 24.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.290 0.580 24.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.591 1.310 22.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.115 -0.303 22.828 1.00 0.00 H new ATOM 64 N GLY A 5 2.114 3.747 20.099 1.00 0.00 N ATOM 65 CA GLY A 5 2.024 5.200 20.247 1.00 0.00 C ATOM 66 C GLY A 5 3.066 5.980 19.461 1.00 0.00 C ATOM 67 O GLY A 5 3.360 7.118 19.821 1.00 0.00 O ATOM 0 H GLY A 5 1.186 3.329 20.031 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.032 5.524 19.932 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.121 5.452 21.303 1.00 0.00 H new ATOM 71 N ALA A 6 3.590 5.429 18.367 1.00 0.00 N ATOM 72 CA ALA A 6 4.424 6.225 17.493 1.00 0.00 C ATOM 73 C ALA A 6 3.525 7.144 16.663 1.00 0.00 C ATOM 74 O ALA A 6 2.380 6.765 16.403 1.00 0.00 O ATOM 75 CB ALA A 6 5.168 5.254 16.605 1.00 0.00 C ATOM 0 H ALA A 6 3.453 4.461 18.077 1.00 0.00 H new ATOM 0 HA ALA A 6 5.129 6.846 18.045 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.815 5.806 15.923 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.774 4.589 17.220 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.453 4.666 16.030 1.00 0.00 H new ATOM 81 N PRO A 7 4.007 8.319 16.217 1.00 0.00 N ATOM 82 CA PRO A 7 3.296 9.081 15.208 1.00 0.00 C ATOM 83 C PRO A 7 3.038 8.173 14.005 1.00 0.00 C ATOM 84 O PRO A 7 3.958 7.507 13.530 1.00 0.00 O ATOM 85 CB PRO A 7 4.177 10.289 14.855 1.00 0.00 C ATOM 86 CG PRO A 7 5.408 10.230 15.782 1.00 0.00 C ATOM 87 CD PRO A 7 5.324 8.873 16.494 1.00 0.00 C ATOM 0 HA PRO A 7 2.328 9.441 15.555 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.479 10.254 13.808 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.630 11.221 14.998 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.333 10.317 15.212 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.398 11.050 16.500 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.106 8.203 16.137 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.473 8.992 17.567 1.00 0.00 H new ATOM 95 N CYS A 8 1.783 8.108 13.555 1.00 0.00 N ATOM 96 CA CYS A 8 1.329 7.194 12.527 1.00 0.00 C ATOM 97 C CYS A 8 0.336 7.904 11.643 1.00 0.00 C ATOM 98 O CYS A 8 -0.285 8.897 12.016 1.00 0.00 O ATOM 99 CB CYS A 8 0.731 5.913 13.133 1.00 0.00 C ATOM 100 SG CYS A 8 -0.590 6.153 14.360 1.00 0.00 S ATOM 0 H CYS A 8 1.041 8.710 13.911 1.00 0.00 H new ATOM 0 HA CYS A 8 2.183 6.881 11.926 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.339 5.300 12.322 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.536 5.346 13.601 1.00 0.00 H new ATOM 105 N ARG A 9 0.274 7.396 10.421 1.00 0.00 N ATOM 106 CA ARG A 9 -0.249 8.064 9.266 1.00 0.00 C ATOM 107 C ARG A 9 -1.595 7.373 9.059 1.00 0.00 C ATOM 108 O ARG A 9 -1.618 6.300 8.462 1.00 0.00 O ATOM 109 CB ARG A 9 0.780 7.817 8.158 1.00 0.00 C ATOM 110 CG ARG A 9 2.207 8.203 8.601 1.00 0.00 C ATOM 111 CD ARG A 9 3.215 8.079 7.448 1.00 0.00 C ATOM 112 NE ARG A 9 3.470 6.659 7.139 1.00 0.00 N ATOM 113 CZ ARG A 9 2.771 5.883 6.300 1.00 0.00 C ATOM 114 NH1 ARG A 9 2.159 6.411 5.238 1.00 0.00 N ATOM 115 NH2 ARG A 9 2.677 4.580 6.568 1.00 0.00 N ATOM 0 H ARG A 9 0.608 6.456 10.211 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.404 9.142 9.319 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.761 6.765 7.873 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.506 8.392 7.274 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.207 9.227 8.975 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.518 7.562 9.426 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.830 8.587 6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.149 8.572 7.718 1.00 0.00 H new ATOM 0 HE ARG A 9 4.261 6.223 7.613 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.221 7.413 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.629 5.812 4.605 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.132 4.196 7.396 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.150 3.968 5.945 1.00 0.00 H new ATOM 129 N LYS A 10 -2.676 7.917 9.641 1.00 0.00 N ATOM 130 CA LYS A 10 -3.831 7.111 10.093 1.00 0.00 C ATOM 131 C LYS A 10 -4.204 5.924 9.210 1.00 0.00 C ATOM 132 O LYS A 10 -3.907 4.767 9.510 1.00 0.00 O ATOM 133 CB LYS A 10 -4.992 8.019 10.545 1.00 0.00 C ATOM 134 CG LYS A 10 -5.055 8.115 12.079 1.00 0.00 C ATOM 135 CD LYS A 10 -6.334 8.855 12.486 1.00 0.00 C ATOM 136 CE LYS A 10 -6.452 9.012 14.006 1.00 0.00 C ATOM 137 NZ LYS A 10 -6.050 7.796 14.737 1.00 0.00 N ATOM 0 H LYS A 10 -2.778 8.917 9.812 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.504 6.575 10.984 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.866 9.015 10.120 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.935 7.627 10.163 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.042 7.118 12.518 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.179 8.642 12.459 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.347 9.840 12.018 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.201 8.312 12.110 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.831 9.847 14.330 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.482 9.261 14.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.508 7.785 15.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.341 6.955 14.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.017 7.789 14.858 1.00 0.00 H new ATOM 151 N THR A 11 -4.859 6.226 8.113 1.00 0.00 N ATOM 152 CA THR A 11 -5.299 5.228 7.150 1.00 0.00 C ATOM 153 C THR A 11 -4.137 4.410 6.546 1.00 0.00 C ATOM 154 O THR A 11 -4.348 3.261 6.167 1.00 0.00 O ATOM 155 CB THR A 11 -6.140 5.928 6.071 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.570 7.183 5.757 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.559 6.187 6.583 1.00 0.00 C ATOM 0 H THR A 11 -5.107 7.181 7.856 1.00 0.00 H new ATOM 0 HA THR A 11 -5.911 4.491 7.670 1.00 0.00 H new ATOM 0 HB THR A 11 -6.165 5.281 5.194 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.593 7.105 5.746 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.141 6.683 5.806 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.031 5.239 6.841 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.516 6.823 7.467 1.00 0.00 H new ATOM 165 N MET A 12 -2.916 4.954 6.452 1.00 0.00 N ATOM 166 CA MET A 12 -1.816 4.348 5.690 1.00 0.00 C ATOM 167 C MET A 12 -0.980 3.363 6.544 1.00 0.00 C ATOM 168 O MET A 12 0.248 3.351 6.403 1.00 0.00 O ATOM 169 CB MET A 12 -0.883 5.442 5.065 1.00 0.00 C ATOM 170 CG MET A 12 -1.555 6.673 4.393 1.00 0.00 C ATOM 171 SD MET A 12 -2.243 7.912 5.527 1.00 0.00 S ATOM 172 CE MET A 12 -2.838 9.144 4.346 1.00 0.00 C ATOM 0 H MET A 12 -2.662 5.832 6.905 1.00 0.00 H new ATOM 0 HA MET A 12 -2.279 3.779 4.884 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.224 5.809 5.852 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.252 4.957 4.320 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.819 7.161 3.754 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.355 6.317 3.744 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.291 9.976 4.885 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.002 9.510 3.750 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.580 8.690 3.689 1.00 0.00 H new ATOM 182 N TYR A 13 -1.638 2.549 7.391 1.00 0.00 N ATOM 183 CA TYR A 13 -1.084 1.400 8.149 1.00 0.00 C ATOM 184 C TYR A 13 0.433 1.506 8.450 1.00 0.00 C ATOM 185 O TYR A 13 1.240 0.706 7.982 1.00 0.00 O ATOM 186 CB TYR A 13 -1.528 0.053 7.565 1.00 0.00 C ATOM 187 CG TYR A 13 -2.602 -0.679 8.368 1.00 0.00 C ATOM 188 CD1 TYR A 13 -3.878 -0.105 8.390 1.00 0.00 C ATOM 189 CD2 TYR A 13 -2.331 -1.789 9.203 1.00 0.00 C ATOM 190 CE1 TYR A 13 -4.910 -0.663 9.160 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.361 -2.344 9.984 1.00 0.00 C ATOM 192 CZ TYR A 13 -4.654 -1.799 9.943 1.00 0.00 C ATOM 193 OH TYR A 13 -5.638 -2.335 10.719 1.00 0.00 O ATOM 0 H TYR A 13 -2.632 2.680 7.579 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.533 1.450 9.141 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.901 0.218 6.554 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.655 -0.594 7.481 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.072 0.782 7.805 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.337 -2.209 9.241 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.895 -0.221 9.150 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.156 -3.194 10.618 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.290 -3.118 11.194 1.00 0.00 H new ATOM 203 N ASP A 14 0.844 2.491 9.256 1.00 0.00 N ATOM 204 CA ASP A 14 2.280 2.704 9.526 1.00 0.00 C ATOM 205 C ASP A 14 2.900 1.740 10.560 1.00 0.00 C ATOM 206 O ASP A 14 4.113 1.564 10.649 1.00 0.00 O ATOM 207 CB ASP A 14 2.457 4.144 9.987 1.00 0.00 C ATOM 208 CG ASP A 14 3.874 4.634 9.787 1.00 0.00 C ATOM 209 OD1 ASP A 14 4.317 4.648 8.619 1.00 0.00 O ATOM 210 OD2 ASP A 14 4.499 5.045 10.780 1.00 0.00 O ATOM 0 H ASP A 14 0.220 3.145 9.728 1.00 0.00 H new ATOM 0 HA ASP A 14 2.814 2.496 8.599 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.770 4.787 9.437 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.192 4.222 11.041 1.00 0.00 H new ATOM 215 N CYS A 15 2.050 1.113 11.366 1.00 0.00 N ATOM 216 CA CYS A 15 2.288 0.664 12.751 1.00 0.00 C ATOM 217 C CYS A 15 3.046 -0.640 12.977 1.00 0.00 C ATOM 218 O CYS A 15 2.983 -1.245 14.040 1.00 0.00 O ATOM 219 CB CYS A 15 0.860 0.466 13.266 1.00 0.00 C ATOM 220 SG CYS A 15 -0.044 2.001 13.567 1.00 0.00 S ATOM 0 H CYS A 15 1.106 0.884 11.055 1.00 0.00 H new ATOM 0 HA CYS A 15 2.931 1.396 13.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.306 -0.132 12.543 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.897 -0.107 14.192 1.00 0.00 H new ATOM 225 N CYS A 16 3.688 -1.069 11.914 1.00 0.00 N ATOM 226 CA CYS A 16 4.241 -2.358 11.456 1.00 0.00 C ATOM 227 C CYS A 16 3.028 -3.293 11.316 1.00 0.00 C ATOM 228 O CYS A 16 2.848 -3.947 10.292 1.00 0.00 O ATOM 229 CB CYS A 16 5.266 -3.025 12.407 1.00 0.00 C ATOM 230 SG CYS A 16 6.539 -3.945 11.515 1.00 0.00 S ATOM 0 H CYS A 16 3.880 -0.378 11.189 1.00 0.00 H new ATOM 0 HA CYS A 16 4.795 -2.176 10.535 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.739 -2.259 13.021 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.743 -3.699 13.085 1.00 0.00 H new ATOM 235 N SER A 17 2.178 -3.308 12.351 1.00 0.00 N ATOM 236 CA SER A 17 0.923 -4.015 12.502 1.00 0.00 C ATOM 237 C SER A 17 0.446 -3.649 13.920 1.00 0.00 C ATOM 238 O SER A 17 1.254 -3.325 14.784 1.00 0.00 O ATOM 239 CB SER A 17 1.067 -5.529 12.405 1.00 0.00 C ATOM 240 OG SER A 17 2.336 -5.975 12.849 1.00 0.00 O ATOM 0 H SER A 17 2.386 -2.762 13.187 1.00 0.00 H new ATOM 0 HA SER A 17 0.234 -3.732 11.706 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.288 -6.005 13.000 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.915 -5.841 11.372 1.00 0.00 H new ATOM 0 HG SER A 17 2.385 -6.951 12.771 1.00 0.00 H new ATOM 246 N GLY A 18 -0.855 -3.701 14.152 1.00 0.00 N ATOM 247 CA GLY A 18 -1.535 -2.867 15.129 1.00 0.00 C ATOM 248 C GLY A 18 -1.968 -1.643 14.325 1.00 0.00 C ATOM 249 O GLY A 18 -1.731 -1.630 13.112 1.00 0.00 O ATOM 0 H GLY A 18 -1.480 -4.337 13.657 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.391 -3.381 15.567 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.873 -2.592 15.950 1.00 0.00 H new ATOM 253 N SER A 19 -2.634 -0.646 14.918 1.00 0.00 N ATOM 254 CA SER A 19 -3.290 0.331 14.043 1.00 0.00 C ATOM 255 C SER A 19 -3.543 1.704 14.689 1.00 0.00 C ATOM 256 O SER A 19 -3.734 1.814 15.903 1.00 0.00 O ATOM 257 CB SER A 19 -4.601 -0.313 13.544 1.00 0.00 C ATOM 258 OG SER A 19 -5.216 -1.052 14.584 1.00 0.00 O ATOM 0 H SER A 19 -2.731 -0.497 15.922 1.00 0.00 H new ATOM 0 HA SER A 19 -2.616 0.558 13.217 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.281 0.461 13.188 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.393 -0.968 12.698 1.00 0.00 H new ATOM 0 HG SER A 19 -6.047 -1.453 14.253 1.00 0.00 H new ATOM 264 N CYS A 20 -3.535 2.760 13.862 1.00 0.00 N ATOM 265 CA CYS A 20 -3.636 4.159 14.245 1.00 0.00 C ATOM 266 C CYS A 20 -5.096 4.504 14.578 1.00 0.00 C ATOM 267 O CYS A 20 -5.764 5.292 13.904 1.00 0.00 O ATOM 268 CB CYS A 20 -3.064 4.948 13.055 1.00 0.00 C ATOM 269 SG CYS A 20 -2.349 6.583 13.347 1.00 0.00 S ATOM 0 H CYS A 20 -3.453 2.644 12.852 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.077 4.406 15.147 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.295 4.331 12.591 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.863 5.065 12.323 1.00 0.00 H new ATOM 274 N GLY A 21 -5.617 3.845 15.614 1.00 0.00 N ATOM 275 CA GLY A 21 -7.058 3.714 15.841 1.00 0.00 C ATOM 276 C GLY A 21 -7.688 4.785 16.735 1.00 0.00 C ATOM 277 O GLY A 21 -8.900 4.760 16.925 1.00 0.00 O ATOM 0 H GLY A 21 -5.048 3.384 16.324 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.563 3.730 14.875 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.250 2.737 16.285 1.00 0.00 H new ATOM 281 N ARG A 22 -6.907 5.716 17.286 1.00 0.00 N ATOM 282 CA ARG A 22 -7.418 6.752 18.181 1.00 0.00 C ATOM 283 C ARG A 22 -6.608 8.060 18.095 1.00 0.00 C ATOM 284 O ARG A 22 -6.774 8.797 17.125 1.00 0.00 O ATOM 285 CB ARG A 22 -7.651 6.181 19.597 1.00 0.00 C ATOM 286 CG ARG A 22 -6.521 5.302 20.170 1.00 0.00 C ATOM 287 CD ARG A 22 -6.956 4.708 21.519 1.00 0.00 C ATOM 288 NE ARG A 22 -5.809 4.457 22.409 1.00 0.00 N ATOM 289 CZ ARG A 22 -4.856 3.525 22.262 1.00 0.00 C ATOM 290 NH1 ARG A 22 -4.931 2.658 21.251 1.00 0.00 N ATOM 291 NH2 ARG A 22 -3.838 3.471 23.120 1.00 0.00 N ATOM 0 H ARG A 22 -5.902 5.772 17.123 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.406 7.065 17.842 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.817 7.014 20.280 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.569 5.593 19.583 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.280 4.501 19.470 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.616 5.896 20.299 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.651 5.390 22.008 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.493 3.775 21.348 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.731 5.059 23.228 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.710 2.706 20.595 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.209 1.947 21.134 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.783 4.139 23.889 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.113 2.762 23.008 1.00 0.00 H new ATOM 305 N ARG A 23 -5.732 8.339 19.062 1.00 0.00 N ATOM 306 CA ARG A 23 -5.008 9.578 19.383 1.00 0.00 C ATOM 307 C ARG A 23 -4.066 10.129 18.291 1.00 0.00 C ATOM 308 O ARG A 23 -3.225 10.989 18.574 1.00 0.00 O ATOM 309 CB ARG A 23 -4.195 9.270 20.652 1.00 0.00 C ATOM 310 CG ARG A 23 -3.170 8.152 20.391 1.00 0.00 C ATOM 311 CD ARG A 23 -2.672 7.517 21.685 1.00 0.00 C ATOM 312 NE ARG A 23 -1.888 6.308 21.391 1.00 0.00 N ATOM 313 CZ ARG A 23 -1.420 5.474 22.336 1.00 0.00 C ATOM 314 NH1 ARG A 23 -1.599 5.741 23.630 1.00 0.00 N ATOM 315 NH2 ARG A 23 -0.790 4.355 21.992 1.00 0.00 N ATOM 0 H ARG A 23 -5.479 7.608 19.726 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.751 10.367 19.499 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.679 10.171 20.986 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.868 8.971 21.456 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.623 7.385 19.762 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.323 8.559 19.838 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.060 8.231 22.236 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.519 7.264 22.323 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.688 6.090 20.415 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.096 6.586 23.912 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.239 5.100 24.337 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.660 4.125 21.007 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.437 3.726 22.713 1.00 0.00 H new ATOM 329 N GLY A 24 -4.139 9.617 17.063 1.00 0.00 N ATOM 330 CA GLY A 24 -3.185 9.949 16.007 1.00 0.00 C ATOM 331 C GLY A 24 -1.762 9.556 16.416 1.00 0.00 C ATOM 332 O GLY A 24 -0.817 10.267 16.083 1.00 0.00 O ATOM 0 H GLY A 24 -4.863 8.959 16.772 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.460 9.433 15.087 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.226 11.018 15.797 1.00 0.00 H new ATOM 336 N LYS A 25 -1.606 8.468 17.177 1.00 0.00 N ATOM 337 CA LYS A 25 -0.322 7.856 17.495 1.00 0.00 C ATOM 338 C LYS A 25 -0.693 6.400 17.831 1.00 0.00 C ATOM 339 O LYS A 25 -1.640 6.190 18.592 1.00 0.00 O ATOM 340 CB LYS A 25 0.398 8.383 18.754 1.00 0.00 C ATOM 341 CG LYS A 25 0.162 9.842 19.181 1.00 0.00 C ATOM 342 CD LYS A 25 1.001 10.898 18.448 1.00 0.00 C ATOM 343 CE LYS A 25 0.329 12.283 18.498 1.00 0.00 C ATOM 344 NZ LYS A 25 -0.965 12.319 17.781 1.00 0.00 N ATOM 0 H LYS A 25 -2.395 7.978 17.598 1.00 0.00 H new ATOM 0 HA LYS A 25 0.350 8.045 16.658 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.114 7.743 19.590 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.469 8.252 18.602 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.892 10.077 19.034 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.362 9.925 20.249 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.991 10.956 18.900 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.141 10.597 17.410 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.171 12.568 19.538 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.001 13.023 18.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.215 13.305 17.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.886 11.780 16.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.705 11.897 18.378 1.00 0.00 H new ATOM 358 N CYS A 26 0.055 5.429 17.314 1.00 0.00 N ATOM 359 CA CYS A 26 -0.515 4.066 17.073 1.00 0.00 C ATOM 360 C CYS A 26 -1.194 3.543 18.345 1.00 0.00 C ATOM 361 O CYS A 26 -0.609 3.661 19.420 1.00 0.00 O ATOM 362 CB CYS A 26 0.383 2.881 16.581 1.00 0.00 C ATOM 363 SG CYS A 26 -0.526 1.713 15.560 1.00 0.00 S ATOM 0 H CYS A 26 1.035 5.535 17.053 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.157 4.301 16.224 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.225 3.278 16.013 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.798 2.360 17.444 1.00 0.00 H new HETATM 368 N NH2 A 27 -2.342 2.877 18.242 1.00 0.00 N TER 371 NH2 A 27