USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 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 -105:sc= 0.889 USER MOD Set 1.2: A 19 SER OG : rot 46:sc= 1.32 USER MOD Single : A 1 CYS N :NH3+ -127:sc= 0.092 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -138:sc= -2.78! (180deg=-5.46!) USER MOD Single : A 10 LYS NZ :NH3+ 157:sc= -0.11 (180deg=-0.67) USER MOD Single : A 11 THR OG1 : rot 180:sc=0.000707 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+ -118:sc= -0.724 (180deg=-2.13!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.414 6.878 1.036 1.00 0.00 N ATOM 2 CA CYS A 1 -7.153 6.142 0.735 1.00 0.00 C ATOM 3 C CYS A 1 -6.112 6.405 1.829 1.00 0.00 C ATOM 4 O CYS A 1 -6.289 7.276 2.659 1.00 0.00 O ATOM 5 CB CYS A 1 -6.605 6.602 -0.620 1.00 0.00 C ATOM 6 SG CYS A 1 -6.172 8.350 -0.806 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.216 6.216 1.014 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.347 7.310 1.980 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.560 7.622 0.324 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.364 5.073 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.716 6.011 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.346 6.358 -1.381 1.00 0.00 H new ATOM 13 N LYS A 2 -5.054 5.633 1.786 1.00 0.00 N ATOM 14 CA LYS A 2 -3.952 5.765 2.790 1.00 0.00 C ATOM 15 C LYS A 2 -2.662 6.291 2.141 1.00 0.00 C ATOM 16 O LYS A 2 -2.127 5.690 1.230 1.00 0.00 O ATOM 17 CB LYS A 2 -3.701 4.379 3.424 1.00 0.00 C ATOM 18 CG LYS A 2 -4.973 3.829 4.131 1.00 0.00 C ATOM 19 CD LYS A 2 -5.496 4.762 5.256 1.00 0.00 C ATOM 20 CE LYS A 2 -4.424 4.976 6.340 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.968 5.848 7.418 1.00 0.00 N ATOM 0 H LYS A 2 -4.905 4.906 1.087 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.249 6.484 3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.382 3.678 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.887 4.451 4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.760 3.686 3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.751 2.849 4.554 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.785 5.723 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.391 4.330 5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.116 4.016 6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.536 5.433 5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.242 5.991 8.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.240 6.768 7.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.802 5.395 7.843 1.00 0.00 H new ATOM 35 N GLY A 3 -2.204 7.411 2.643 1.00 0.00 N ATOM 36 CA GLY A 3 -0.953 8.053 2.119 1.00 0.00 C ATOM 37 C GLY A 3 0.266 7.124 2.245 1.00 0.00 C ATOM 38 O GLY A 3 0.197 6.106 2.903 1.00 0.00 O ATOM 0 H GLY A 3 -2.650 7.918 3.407 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.095 8.325 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.763 8.977 2.665 1.00 0.00 H new ATOM 42 N LYS A 4 1.349 7.504 1.611 1.00 0.00 N ATOM 43 CA LYS A 4 2.606 6.695 1.643 1.00 0.00 C ATOM 44 C LYS A 4 3.068 6.298 3.059 1.00 0.00 C ATOM 45 O LYS A 4 3.063 7.102 3.972 1.00 0.00 O ATOM 46 CB LYS A 4 3.715 7.502 0.953 1.00 0.00 C ATOM 47 CG LYS A 4 3.348 7.747 -0.532 1.00 0.00 C ATOM 48 CD LYS A 4 4.405 8.606 -1.290 1.00 0.00 C ATOM 49 CE LYS A 4 5.811 7.952 -1.374 1.00 0.00 C ATOM 50 NZ LYS A 4 6.447 7.819 -0.033 1.00 0.00 N ATOM 0 H LYS A 4 1.414 8.360 1.061 1.00 0.00 H new ATOM 0 HA LYS A 4 2.396 5.759 1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.854 8.455 1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.661 6.965 1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.240 6.787 -1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.380 8.245 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.044 8.798 -2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.495 9.573 -0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.726 6.967 -1.834 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.451 8.552 -2.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.453 8.076 -0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.971 8.452 0.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.362 6.836 0.296 1.00 0.00 H new ATOM 64 N GLY A 5 3.447 5.050 3.172 1.00 0.00 N ATOM 65 CA GLY A 5 3.932 4.472 4.464 1.00 0.00 C ATOM 66 C GLY A 5 2.826 4.271 5.508 1.00 0.00 C ATOM 67 O GLY A 5 3.117 3.904 6.630 1.00 0.00 O ATOM 0 H GLY A 5 3.440 4.387 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.409 3.512 4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.696 5.128 4.880 1.00 0.00 H new ATOM 71 N ALA A 6 1.598 4.514 5.122 1.00 0.00 N ATOM 72 CA ALA A 6 0.450 4.347 6.071 1.00 0.00 C ATOM 73 C ALA A 6 -0.052 2.885 6.057 1.00 0.00 C ATOM 74 O ALA A 6 0.100 2.221 5.050 1.00 0.00 O ATOM 75 CB ALA A 6 -0.667 5.298 5.644 1.00 0.00 C ATOM 0 H ALA A 6 1.338 4.823 4.185 1.00 0.00 H new ATOM 0 HA ALA A 6 0.769 4.581 7.087 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.514 5.193 6.322 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.302 6.325 5.675 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.983 5.056 4.629 1.00 0.00 H new ATOM 81 N PRO A 7 -0.633 2.423 7.150 1.00 0.00 N ATOM 82 CA PRO A 7 -1.020 0.988 7.324 1.00 0.00 C ATOM 83 C PRO A 7 -2.166 0.572 6.379 1.00 0.00 C ATOM 84 O PRO A 7 -3.329 0.588 6.734 1.00 0.00 O ATOM 85 CB PRO A 7 -1.391 0.850 8.808 1.00 0.00 C ATOM 86 CG PRO A 7 -1.642 2.270 9.332 1.00 0.00 C ATOM 87 CD PRO A 7 -0.981 3.249 8.349 1.00 0.00 C ATOM 0 HA PRO A 7 -0.205 0.315 7.058 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.279 0.230 8.929 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.587 0.368 9.365 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.711 2.467 9.408 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.224 2.389 10.331 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.659 4.061 8.085 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.092 3.705 8.785 1.00 0.00 H new ATOM 95 N CYS A 8 -1.763 0.213 5.189 1.00 0.00 N ATOM 96 CA CYS A 8 -2.700 -0.232 4.111 1.00 0.00 C ATOM 97 C CYS A 8 -2.749 -1.741 3.878 1.00 0.00 C ATOM 98 O CYS A 8 -1.863 -2.490 4.242 1.00 0.00 O ATOM 99 CB CYS A 8 -2.289 0.389 2.816 1.00 0.00 C ATOM 100 SG CYS A 8 -0.527 0.128 2.503 1.00 0.00 S ATOM 0 H CYS A 8 -0.782 0.210 4.908 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.688 0.080 4.450 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.874 -0.039 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.504 1.457 2.836 1.00 0.00 H new ATOM 105 N ARG A 9 -3.837 -2.094 3.253 1.00 0.00 N ATOM 106 CA ARG A 9 -4.145 -3.491 2.878 1.00 0.00 C ATOM 107 C ARG A 9 -4.018 -3.574 1.337 1.00 0.00 C ATOM 108 O ARG A 9 -4.885 -3.181 0.575 1.00 0.00 O ATOM 109 CB ARG A 9 -5.560 -3.770 3.433 1.00 0.00 C ATOM 110 CG ARG A 9 -6.612 -2.748 2.927 1.00 0.00 C ATOM 111 CD ARG A 9 -7.975 -2.937 3.615 1.00 0.00 C ATOM 112 NE ARG A 9 -7.810 -2.514 5.042 1.00 0.00 N ATOM 113 CZ ARG A 9 -7.435 -3.332 5.990 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.198 -4.591 5.737 1.00 0.00 N ATOM 115 NH2 ARG A 9 -7.298 -2.831 7.186 1.00 0.00 N ATOM 0 H ARG A 9 -4.559 -1.429 2.976 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.477 -4.250 3.286 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.868 -4.775 3.145 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.530 -3.746 4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.251 -1.736 3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.732 -2.855 1.849 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.742 -2.339 3.122 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.295 -3.977 3.556 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.999 -1.542 5.286 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.305 -4.949 4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.906 -5.216 6.488 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.482 -1.841 7.348 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.007 -3.429 7.959 1.00 0.00 H new ATOM 129 N LYS A 10 -2.880 -4.097 0.938 1.00 0.00 N ATOM 130 CA LYS A 10 -2.560 -4.270 -0.517 1.00 0.00 C ATOM 131 C LYS A 10 -3.576 -5.201 -1.186 1.00 0.00 C ATOM 132 O LYS A 10 -3.645 -5.286 -2.397 1.00 0.00 O ATOM 133 CB LYS A 10 -1.124 -4.856 -0.668 1.00 0.00 C ATOM 134 CG LYS A 10 -0.927 -6.301 -0.120 1.00 0.00 C ATOM 135 CD LYS A 10 -1.197 -6.416 1.400 1.00 0.00 C ATOM 136 CE LYS A 10 -0.864 -7.839 1.881 1.00 0.00 C ATOM 137 NZ LYS A 10 0.579 -8.138 1.651 1.00 0.00 N ATOM 0 H LYS A 10 -2.147 -4.417 1.571 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.610 -3.297 -1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.856 -4.847 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.425 -4.194 -0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.593 -6.979 -0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.093 -6.626 -0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.593 -5.688 1.942 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.241 -6.185 1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.098 -7.936 2.941 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.482 -8.564 1.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.884 -8.893 2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.717 -8.447 0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.143 -7.282 1.827 1.00 0.00 H new ATOM 151 N THR A 11 -4.325 -5.864 -0.339 1.00 0.00 N ATOM 152 CA THR A 11 -5.393 -6.825 -0.748 1.00 0.00 C ATOM 153 C THR A 11 -6.266 -6.191 -1.844 1.00 0.00 C ATOM 154 O THR A 11 -6.740 -6.863 -2.740 1.00 0.00 O ATOM 155 CB THR A 11 -6.207 -7.143 0.514 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.275 -7.766 1.387 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.291 -8.208 0.265 1.00 0.00 C ATOM 0 H THR A 11 -4.231 -5.770 0.672 1.00 0.00 H new ATOM 0 HA THR A 11 -4.978 -7.744 -1.163 1.00 0.00 H new ATOM 0 HB THR A 11 -6.683 -6.233 0.878 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.721 -8.002 2.227 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.837 -8.395 1.190 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.982 -7.852 -0.499 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.822 -9.132 -0.073 1.00 0.00 H new ATOM 165 N MET A 12 -6.437 -4.900 -1.712 1.00 0.00 N ATOM 166 CA MET A 12 -7.249 -4.103 -2.680 1.00 0.00 C ATOM 167 C MET A 12 -6.599 -2.734 -2.900 1.00 0.00 C ATOM 168 O MET A 12 -7.230 -1.823 -3.401 1.00 0.00 O ATOM 169 CB MET A 12 -8.689 -3.934 -2.126 1.00 0.00 C ATOM 170 CG MET A 12 -8.718 -3.315 -0.718 1.00 0.00 C ATOM 171 SD MET A 12 -8.001 -4.311 0.610 1.00 0.00 S ATOM 172 CE MET A 12 -9.460 -5.298 1.027 1.00 0.00 C ATOM 0 H MET A 12 -6.036 -4.351 -0.952 1.00 0.00 H new ATOM 0 HA MET A 12 -7.294 -4.624 -3.636 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.263 -3.305 -2.806 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.180 -4.907 -2.100 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.192 -2.361 -0.753 1.00 0.00 H new ATOM 0 HG3 MET A 12 -9.755 -3.098 -0.461 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.216 -5.984 1.838 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.268 -4.638 1.341 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.776 -5.868 0.153 1.00 0.00 H new ATOM 182 N TYR A 13 -5.347 -2.645 -2.516 1.00 0.00 N ATOM 183 CA TYR A 13 -4.556 -1.384 -2.654 1.00 0.00 C ATOM 184 C TYR A 13 -5.336 -0.220 -2.039 1.00 0.00 C ATOM 185 O TYR A 13 -5.893 0.631 -2.706 1.00 0.00 O ATOM 186 CB TYR A 13 -4.269 -1.158 -4.159 1.00 0.00 C ATOM 187 CG TYR A 13 -3.449 -2.361 -4.648 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.084 -2.406 -4.442 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.065 -3.418 -5.292 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.346 -3.489 -4.870 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.326 -4.501 -5.720 1.00 0.00 C ATOM 192 CZ TYR A 13 -1.963 -4.544 -5.512 1.00 0.00 C ATOM 193 OH TYR A 13 -1.225 -5.629 -5.939 1.00 0.00 O ATOM 0 H TYR A 13 -4.828 -3.419 -2.101 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.607 -1.454 -2.123 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.200 -1.073 -4.720 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.719 -0.229 -4.311 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.591 -1.586 -3.941 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.131 -3.395 -5.461 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.279 -3.512 -4.702 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.818 -5.321 -6.222 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.818 -6.279 -6.370 1.00 0.00 H new ATOM 203 N ASP A 14 -5.320 -0.262 -0.735 1.00 0.00 N ATOM 204 CA ASP A 14 -6.007 0.757 0.114 1.00 0.00 C ATOM 205 C ASP A 14 -5.216 2.075 0.226 1.00 0.00 C ATOM 206 O ASP A 14 -5.533 2.926 1.033 1.00 0.00 O ATOM 207 CB ASP A 14 -6.205 0.070 1.469 1.00 0.00 C ATOM 208 CG ASP A 14 -6.809 0.972 2.561 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.813 1.605 2.275 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.221 0.970 3.630 1.00 0.00 O ATOM 0 H ASP A 14 -4.841 -0.988 -0.203 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.956 1.067 -0.323 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.853 -0.796 1.332 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.242 -0.304 1.816 1.00 0.00 H new ATOM 215 N CYS A 15 -4.211 2.199 -0.602 1.00 0.00 N ATOM 216 CA CYS A 15 -3.360 3.433 -0.601 1.00 0.00 C ATOM 217 C CYS A 15 -3.695 4.416 -1.718 1.00 0.00 C ATOM 218 O CYS A 15 -4.227 4.046 -2.746 1.00 0.00 O ATOM 219 CB CYS A 15 -1.911 3.043 -0.752 1.00 0.00 C ATOM 220 SG CYS A 15 -1.259 1.953 0.526 1.00 0.00 S ATOM 0 H CYS A 15 -3.939 1.493 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.558 3.931 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.784 2.556 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.309 3.952 -0.771 1.00 0.00 H new ATOM 225 N CYS A 16 -3.356 5.654 -1.454 1.00 0.00 N ATOM 226 CA CYS A 16 -3.593 6.755 -2.426 1.00 0.00 C ATOM 227 C CYS A 16 -2.607 6.512 -3.581 1.00 0.00 C ATOM 228 O CYS A 16 -2.876 6.823 -4.725 1.00 0.00 O ATOM 229 CB CYS A 16 -3.310 8.077 -1.718 1.00 0.00 C ATOM 230 SG CYS A 16 -4.245 8.408 -0.205 1.00 0.00 S ATOM 0 H CYS A 16 -2.915 5.949 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.614 6.788 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.248 8.112 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.503 8.887 -2.421 1.00 0.00 H new ATOM 235 N SER A 17 -1.486 5.949 -3.201 1.00 0.00 N ATOM 236 CA SER A 17 -0.389 5.616 -4.155 1.00 0.00 C ATOM 237 C SER A 17 -0.798 4.351 -4.936 1.00 0.00 C ATOM 238 O SER A 17 -0.310 4.106 -6.022 1.00 0.00 O ATOM 239 CB SER A 17 0.889 5.368 -3.340 1.00 0.00 C ATOM 240 OG SER A 17 1.899 5.120 -4.307 1.00 0.00 O ATOM 0 H SER A 17 -1.283 5.699 -2.233 1.00 0.00 H new ATOM 0 HA SER A 17 -0.209 6.425 -4.863 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.137 6.231 -2.723 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.770 4.519 -2.667 1.00 0.00 H new ATOM 0 HG SER A 17 2.108 4.163 -4.324 1.00 0.00 H new ATOM 246 N GLY A 18 -1.689 3.591 -4.339 1.00 0.00 N ATOM 247 CA GLY A 18 -2.191 2.330 -4.963 1.00 0.00 C ATOM 248 C GLY A 18 -1.098 1.262 -5.089 1.00 0.00 C ATOM 249 O GLY A 18 -1.215 0.351 -5.886 1.00 0.00 O ATOM 0 H GLY A 18 -2.095 3.800 -3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.013 1.935 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.593 2.552 -5.951 1.00 0.00 H new ATOM 253 N SER A 19 -0.072 1.415 -4.291 1.00 0.00 N ATOM 254 CA SER A 19 1.074 0.458 -4.295 1.00 0.00 C ATOM 255 C SER A 19 1.475 0.164 -2.842 1.00 0.00 C ATOM 256 O SER A 19 2.502 0.599 -2.357 1.00 0.00 O ATOM 257 CB SER A 19 2.232 1.105 -5.098 1.00 0.00 C ATOM 258 OG SER A 19 2.515 2.330 -4.434 1.00 0.00 O ATOM 0 H SER A 19 0.020 2.180 -3.623 1.00 0.00 H new ATOM 0 HA SER A 19 0.811 -0.489 -4.766 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.108 0.456 -5.116 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.942 1.278 -6.135 1.00 0.00 H new ATOM 0 HG SER A 19 2.563 2.175 -3.468 1.00 0.00 H new ATOM 264 N CYS A 20 0.620 -0.583 -2.188 1.00 0.00 N ATOM 265 CA CYS A 20 0.872 -0.952 -0.766 1.00 0.00 C ATOM 266 C CYS A 20 1.808 -2.168 -0.688 1.00 0.00 C ATOM 267 O CYS A 20 1.477 -3.245 -1.139 1.00 0.00 O ATOM 268 CB CYS A 20 -0.477 -1.253 -0.101 1.00 0.00 C ATOM 269 SG CYS A 20 -0.417 -1.695 1.648 1.00 0.00 S ATOM 0 H CYS A 20 -0.245 -0.953 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 20 1.360 -0.129 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.118 -0.378 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.954 -2.068 -0.645 1.00 0.00 H new ATOM 274 N GLY A 21 2.960 -1.929 -0.111 1.00 0.00 N ATOM 275 CA GLY A 21 4.014 -2.975 0.064 1.00 0.00 C ATOM 276 C GLY A 21 3.609 -4.225 0.865 1.00 0.00 C ATOM 277 O GLY A 21 2.518 -4.337 1.391 1.00 0.00 O ATOM 0 H GLY A 21 3.221 -1.015 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.346 -3.295 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.872 -2.517 0.556 1.00 0.00 H new ATOM 281 N ARG A 22 4.562 -5.123 0.916 1.00 0.00 N ATOM 282 CA ARG A 22 4.422 -6.433 1.631 1.00 0.00 C ATOM 283 C ARG A 22 4.309 -6.235 3.145 1.00 0.00 C ATOM 284 O ARG A 22 3.691 -7.027 3.829 1.00 0.00 O ATOM 285 CB ARG A 22 5.655 -7.331 1.349 1.00 0.00 C ATOM 286 CG ARG A 22 5.789 -7.905 -0.098 1.00 0.00 C ATOM 287 CD ARG A 22 5.831 -6.862 -1.231 1.00 0.00 C ATOM 288 NE ARG A 22 4.476 -6.255 -1.399 1.00 0.00 N ATOM 289 CZ ARG A 22 4.194 -5.483 -2.418 1.00 0.00 C ATOM 290 NH1 ARG A 22 5.100 -5.212 -3.320 1.00 0.00 N ATOM 291 NH2 ARG A 22 2.988 -4.997 -2.499 1.00 0.00 N ATOM 0 H ARG A 22 5.471 -4.996 0.472 1.00 0.00 H new ATOM 0 HA ARG A 22 3.512 -6.907 1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.553 -6.755 1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.633 -8.168 2.046 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.698 -8.505 -0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.952 -8.579 -0.280 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.562 -6.087 -1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.148 -7.333 -2.162 1.00 0.00 H new ATOM 0 HE ARG A 22 3.754 -6.446 -0.704 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.038 -5.603 -3.234 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.869 -4.609 -4.110 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.298 -5.222 -1.782 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.733 -4.392 -3.280 1.00 0.00 H new ATOM 305 N ARG A 23 4.912 -5.171 3.614 1.00 0.00 N ATOM 306 CA ARG A 23 4.885 -4.852 5.075 1.00 0.00 C ATOM 307 C ARG A 23 3.549 -4.207 5.482 1.00 0.00 C ATOM 308 O ARG A 23 3.401 -3.740 6.595 1.00 0.00 O ATOM 309 CB ARG A 23 6.059 -3.894 5.392 1.00 0.00 C ATOM 310 CG ARG A 23 5.953 -2.602 4.541 1.00 0.00 C ATOM 311 CD ARG A 23 7.088 -1.632 4.913 1.00 0.00 C ATOM 312 NE ARG A 23 6.939 -1.251 6.352 1.00 0.00 N ATOM 313 CZ ARG A 23 7.703 -0.342 6.906 1.00 0.00 C ATOM 314 NH1 ARG A 23 8.630 0.262 6.212 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.505 -0.062 8.166 1.00 0.00 N ATOM 0 H ARG A 23 5.427 -4.503 3.041 1.00 0.00 H new ATOM 0 HA ARG A 23 4.988 -5.776 5.644 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.052 -3.640 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.007 -4.392 5.190 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.008 -2.849 3.481 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.987 -2.125 4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.057 -2.102 4.745 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.050 -0.745 4.281 1.00 0.00 H new ATOM 0 HE ARG A 23 6.224 -1.711 6.916 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.765 0.028 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.219 0.968 6.654 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.774 -0.546 8.687 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.082 0.641 8.629 1.00 0.00 H new ATOM 329 N GLY A 24 2.618 -4.205 4.560 1.00 0.00 N ATOM 330 CA GLY A 24 1.277 -3.612 4.828 1.00 0.00 C ATOM 331 C GLY A 24 1.323 -2.084 4.902 1.00 0.00 C ATOM 332 O GLY A 24 0.426 -1.486 5.462 1.00 0.00 O ATOM 0 H GLY A 24 2.734 -4.594 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.584 -3.915 4.043 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.888 -4.008 5.766 1.00 0.00 H new ATOM 336 N LYS A 25 2.356 -1.500 4.343 1.00 0.00 N ATOM 337 CA LYS A 25 2.475 -0.004 4.366 1.00 0.00 C ATOM 338 C LYS A 25 2.382 0.481 2.927 1.00 0.00 C ATOM 339 O LYS A 25 2.615 -0.270 2.002 1.00 0.00 O ATOM 340 CB LYS A 25 3.828 0.449 4.943 1.00 0.00 C ATOM 341 CG LYS A 25 4.046 -0.083 6.378 1.00 0.00 C ATOM 342 CD LYS A 25 2.974 0.469 7.345 1.00 0.00 C ATOM 343 CE LYS A 25 3.216 -0.098 8.755 1.00 0.00 C ATOM 344 NZ LYS A 25 4.565 0.299 9.250 1.00 0.00 N ATOM 0 H LYS A 25 3.118 -1.989 3.874 1.00 0.00 H new ATOM 0 HA LYS A 25 1.684 0.407 4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.634 0.098 4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.875 1.538 4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.011 -1.172 6.375 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.038 0.203 6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.015 1.558 7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.978 0.194 6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.449 0.268 9.438 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.134 -1.185 8.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.140 -0.552 9.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.031 0.902 8.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.467 0.825 10.142 1.00 0.00 H new ATOM 358 N CYS A 26 2.045 1.732 2.786 1.00 0.00 N ATOM 359 CA CYS A 26 1.914 2.328 1.424 1.00 0.00 C ATOM 360 C CYS A 26 3.232 2.730 0.761 1.00 0.00 C ATOM 361 O CYS A 26 4.265 2.851 1.391 1.00 0.00 O ATOM 362 CB CYS A 26 0.993 3.531 1.542 1.00 0.00 C ATOM 363 SG CYS A 26 -0.705 3.174 2.036 1.00 0.00 S ATOM 0 H CYS A 26 1.854 2.371 3.557 1.00 0.00 H new ATOM 0 HA CYS A 26 1.509 1.557 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.423 4.225 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.972 4.044 0.581 1.00 0.00 H new HETATM 368 N NH2 A 27 3.220 2.941 -0.528 1.00 0.00 N TER 371 NH2 A 27