USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 16 THR OG1 : rot 180:sc= 0.553 USER MOD Set 1.2: A 29 THR OG1 : rot -124:sc= 0.602 USER MOD Single : A 3 THR OG1 : rot 67:sc= 0.734 USER MOD Single : A 8 THR OG1 : rot -42:sc= 0.282 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.81! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -6.26! C(o=-6.3!,f=-14!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 5:sc= 0.52 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 6.207 1.071 5.259 1.00 15.00 N ATOM 19 CA VAL A 2 4.770 0.700 5.137 1.00 15.00 C ATOM 20 C VAL A 2 4.324 -0.080 6.382 1.00 15.00 C ATOM 21 O VAL A 2 5.040 -0.918 6.895 1.00 15.00 O ATOM 22 CB VAL A 2 4.691 -0.165 3.862 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.719 -1.336 4.056 1.00 15.00 C ATOM 24 CG2 VAL A 2 4.200 0.697 2.696 1.00 15.00 C ATOM 0 HA VAL A 2 4.112 1.566 5.067 1.00 15.00 H new ATOM 0 HB VAL A 2 5.684 -0.561 3.652 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.680 -1.931 3.144 1.00 15.00 H new ATOM 0 HG12 VAL A 2 4.061 -1.960 4.882 1.00 15.00 H new ATOM 0 HG13 VAL A 2 2.725 -0.950 4.280 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.143 0.089 1.793 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.212 1.095 2.929 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.895 1.521 2.535 1.00 15.00 H new ATOM 34 N THR A 3 3.141 0.185 6.858 1.00 15.00 N ATOM 35 CA THR A 3 2.629 -0.541 8.058 1.00 15.00 C ATOM 36 C THR A 3 1.254 -1.120 7.732 1.00 15.00 C ATOM 37 O THR A 3 0.359 -1.134 8.553 1.00 15.00 O ATOM 38 CB THR A 3 2.519 0.515 9.166 1.00 15.00 C ATOM 39 OG1 THR A 3 1.286 1.209 9.033 1.00 15.00 O ATOM 40 CG2 THR A 3 3.679 1.507 9.060 1.00 15.00 C ATOM 0 H THR A 3 2.501 0.877 6.467 1.00 15.00 H new ATOM 0 HA THR A 3 3.278 -1.362 8.363 1.00 15.00 H new ATOM 0 HB THR A 3 2.560 0.023 10.138 1.00 15.00 H new ATOM 0 HG1 THR A 3 0.544 0.595 9.215 1.00 15.00 H new ATOM 0 HG21 THR A 3 3.593 2.253 9.850 1.00 15.00 H new ATOM 0 HG22 THR A 3 4.624 0.974 9.165 1.00 15.00 H new ATOM 0 HG23 THR A 3 3.647 2.001 8.089 1.00 15.00 H new ATOM 48 N CYS A 4 1.080 -1.575 6.523 1.00 15.00 N ATOM 49 CA CYS A 4 -0.236 -2.133 6.111 1.00 15.00 C ATOM 50 C CYS A 4 -0.324 -3.631 6.431 1.00 15.00 C ATOM 51 O CYS A 4 0.497 -4.178 7.140 1.00 15.00 O ATOM 52 CB CYS A 4 -0.300 -1.876 4.598 1.00 15.00 C ATOM 53 SG CYS A 4 0.569 -3.185 3.687 1.00 15.00 S ATOM 0 H CYS A 4 1.798 -1.584 5.799 1.00 15.00 H new ATOM 0 HA CYS A 4 -1.070 -1.673 6.641 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -1.340 -1.831 4.276 1.00 15.00 H new ATOM 0 HB3 CYS A 4 0.147 -0.909 4.369 1.00 15.00 H new ATOM 58 N GLU A 5 -1.316 -4.296 5.903 1.00 15.00 N ATOM 59 CA GLU A 5 -1.468 -5.756 6.165 1.00 15.00 C ATOM 60 C GLU A 5 -0.933 -6.559 4.974 1.00 15.00 C ATOM 61 O GLU A 5 -1.418 -6.426 3.869 1.00 15.00 O ATOM 62 CB GLU A 5 -2.974 -5.969 6.325 1.00 15.00 C ATOM 63 CG GLU A 5 -3.507 -5.041 7.418 1.00 15.00 C ATOM 64 CD GLU A 5 -3.474 -5.767 8.763 1.00 15.00 C ATOM 65 OE1 GLU A 5 -2.449 -6.350 9.073 1.00 15.00 O ATOM 66 OE2 GLU A 5 -4.474 -5.727 9.460 1.00 15.00 O ATOM 0 H GLU A 5 -2.030 -3.889 5.299 1.00 15.00 H new ATOM 0 HA GLU A 5 -0.914 -6.084 7.045 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -3.483 -5.768 5.382 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -3.180 -7.008 6.583 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -2.903 -4.135 7.467 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -4.526 -4.733 7.184 1.00 15.00 H new ATOM 73 N PRO A 6 0.057 -7.368 5.239 1.00 15.00 N ATOM 74 CA PRO A 6 0.671 -8.196 4.169 1.00 15.00 C ATOM 75 C PRO A 6 -0.293 -9.296 3.718 1.00 15.00 C ATOM 76 O PRO A 6 -0.510 -10.264 4.421 1.00 15.00 O ATOM 77 CB PRO A 6 1.902 -8.796 4.849 1.00 15.00 C ATOM 78 CG PRO A 6 1.581 -8.785 6.308 1.00 15.00 C ATOM 79 CD PRO A 6 0.686 -7.597 6.545 1.00 15.00 C ATOM 0 HA PRO A 6 0.916 -7.626 3.273 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.094 -9.809 4.495 1.00 15.00 H new ATOM 0 HB3 PRO A 6 2.796 -8.209 4.637 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.083 -9.709 6.602 1.00 15.00 H new ATOM 0 HG3 PRO A 6 2.491 -8.709 6.904 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -0.056 -7.803 7.316 1.00 15.00 H new ATOM 0 HD3 PRO A 6 1.254 -6.727 6.874 1.00 15.00 H new ATOM 87 N GLY A 7 -0.874 -9.170 2.549 1.00 15.00 N ATOM 88 CA GLY A 7 -1.811 -10.236 2.089 1.00 15.00 C ATOM 89 C GLY A 7 -2.592 -9.808 0.837 1.00 15.00 C ATOM 90 O GLY A 7 -3.160 -10.638 0.155 1.00 15.00 O ATOM 0 H GLY A 7 -0.742 -8.389 1.906 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -1.250 -11.145 1.874 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -2.511 -10.475 2.890 1.00 15.00 H new ATOM 94 N THR A 8 -2.649 -8.540 0.518 1.00 15.00 N ATOM 95 CA THR A 8 -3.424 -8.136 -0.694 1.00 15.00 C ATOM 96 C THR A 8 -2.968 -6.772 -1.216 1.00 15.00 C ATOM 97 O THR A 8 -2.114 -6.125 -0.641 1.00 15.00 O ATOM 98 CB THR A 8 -4.880 -8.069 -0.225 1.00 15.00 C ATOM 99 OG1 THR A 8 -5.184 -9.230 0.534 1.00 15.00 O ATOM 100 CG2 THR A 8 -5.809 -7.992 -1.437 1.00 15.00 C ATOM 0 H THR A 8 -2.202 -7.781 1.032 1.00 15.00 H new ATOM 0 HA THR A 8 -3.282 -8.839 -1.515 1.00 15.00 H new ATOM 0 HB THR A 8 -5.021 -7.182 0.392 1.00 15.00 H new ATOM 0 HG1 THR A 8 -4.797 -10.017 0.097 1.00 15.00 H new ATOM 0 HG21 THR A 8 -6.844 -7.944 -1.099 1.00 15.00 H new ATOM 0 HG22 THR A 8 -5.576 -7.100 -2.018 1.00 15.00 H new ATOM 0 HG23 THR A 8 -5.670 -8.877 -2.059 1.00 15.00 H new ATOM 108 N THR A 9 -3.539 -6.332 -2.308 1.00 15.00 N ATOM 109 CA THR A 9 -3.151 -5.010 -2.878 1.00 15.00 C ATOM 110 C THR A 9 -4.213 -3.958 -2.549 1.00 15.00 C ATOM 111 O THR A 9 -5.325 -4.280 -2.179 1.00 15.00 O ATOM 112 CB THR A 9 -3.066 -5.236 -4.390 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.882 -3.988 -5.043 1.00 15.00 O ATOM 114 CG2 THR A 9 -4.359 -5.888 -4.885 1.00 15.00 C ATOM 0 H THR A 9 -4.258 -6.833 -2.829 1.00 15.00 H new ATOM 0 HA THR A 9 -2.209 -4.646 -2.469 1.00 15.00 H new ATOM 0 HB THR A 9 -2.224 -5.891 -4.613 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.826 -4.130 -6.011 1.00 15.00 H new ATOM 0 HG21 THR A 9 -4.297 -6.048 -5.961 1.00 15.00 H new ATOM 0 HG22 THR A 9 -4.499 -6.845 -4.383 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.203 -5.235 -4.663 1.00 15.00 H new ATOM 122 N PHE A 10 -3.876 -2.704 -2.670 1.00 15.00 N ATOM 123 CA PHE A 10 -4.863 -1.633 -2.349 1.00 15.00 C ATOM 124 C PHE A 10 -4.257 -0.252 -2.613 1.00 15.00 C ATOM 125 O PHE A 10 -3.069 -0.114 -2.820 1.00 15.00 O ATOM 126 CB PHE A 10 -5.145 -1.804 -0.856 1.00 15.00 C ATOM 127 CG PHE A 10 -3.879 -1.520 -0.080 1.00 15.00 C ATOM 128 CD1 PHE A 10 -2.782 -2.380 -0.196 1.00 15.00 C ATOM 129 CD2 PHE A 10 -3.801 -0.395 0.750 1.00 15.00 C ATOM 130 CE1 PHE A 10 -1.607 -2.118 0.514 1.00 15.00 C ATOM 131 CE2 PHE A 10 -2.623 -0.134 1.463 1.00 15.00 C ATOM 132 CZ PHE A 10 -1.526 -0.998 1.344 1.00 15.00 C ATOM 0 H PHE A 10 -2.961 -2.374 -2.977 1.00 15.00 H new ATOM 0 HA PHE A 10 -5.765 -1.707 -2.957 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.939 -1.126 -0.543 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -5.492 -2.817 -0.652 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -2.843 -3.248 -0.835 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -4.647 0.270 0.841 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -0.761 -2.783 0.421 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -2.561 0.733 2.104 1.00 15.00 H new ATOM 0 HZ PHE A 10 -0.618 -0.798 1.894 1.00 15.00 H new ATOM 142 N LYS A 11 -5.065 0.772 -2.597 1.00 15.00 N ATOM 143 CA LYS A 11 -4.537 2.146 -2.836 1.00 15.00 C ATOM 144 C LYS A 11 -4.204 2.813 -1.496 1.00 15.00 C ATOM 145 O LYS A 11 -5.079 3.112 -0.708 1.00 15.00 O ATOM 146 CB LYS A 11 -5.673 2.885 -3.546 1.00 15.00 C ATOM 147 CG LYS A 11 -5.452 4.397 -3.448 1.00 15.00 C ATOM 148 CD LYS A 11 -6.588 5.024 -2.639 1.00 15.00 C ATOM 149 CE LYS A 11 -6.062 6.239 -1.875 1.00 15.00 C ATOM 150 NZ LYS A 11 -7.244 6.771 -1.142 1.00 15.00 N ATOM 0 H LYS A 11 -6.069 0.717 -2.429 1.00 15.00 H new ATOM 0 HA LYS A 11 -3.622 2.150 -3.429 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -5.718 2.582 -4.592 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -6.629 2.618 -3.096 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -4.494 4.606 -2.972 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -5.415 4.836 -4.445 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -7.399 5.322 -3.303 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -6.999 4.293 -1.942 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -5.264 5.958 -1.187 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -5.650 6.985 -2.554 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -6.964 7.608 -0.592 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -7.984 7.036 -1.823 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -7.611 6.041 -0.498 1.00 15.00 H new ATOM 164 N ASP A 12 -2.946 3.040 -1.230 1.00 15.00 N ATOM 165 CA ASP A 12 -2.562 3.678 0.062 1.00 15.00 C ATOM 166 C ASP A 12 -2.590 5.203 -0.061 1.00 15.00 C ATOM 167 O ASP A 12 -3.114 5.894 0.789 1.00 15.00 O ATOM 168 CB ASP A 12 -1.139 3.189 0.339 1.00 15.00 C ATOM 169 CG ASP A 12 -0.776 3.477 1.797 1.00 15.00 C ATOM 170 OD1 ASP A 12 -1.657 3.385 2.636 1.00 15.00 O ATOM 171 OD2 ASP A 12 0.378 3.785 2.049 1.00 15.00 O ATOM 0 H ASP A 12 -2.169 2.812 -1.850 1.00 15.00 H new ATOM 0 HA ASP A 12 -3.249 3.416 0.866 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -1.065 2.120 0.139 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -0.435 3.688 -0.328 1.00 15.00 H new ATOM 176 N LYS A 13 -2.027 5.732 -1.109 1.00 15.00 N ATOM 177 CA LYS A 13 -2.021 7.214 -1.281 1.00 15.00 C ATOM 178 C LYS A 13 -2.728 7.609 -2.581 1.00 15.00 C ATOM 179 O LYS A 13 -3.834 8.112 -2.575 1.00 15.00 O ATOM 180 CB LYS A 13 -0.532 7.609 -1.332 1.00 15.00 C ATOM 181 CG LYS A 13 0.184 7.057 -0.099 1.00 15.00 C ATOM 182 CD LYS A 13 1.085 8.141 0.496 1.00 15.00 C ATOM 183 CE LYS A 13 1.867 7.565 1.679 1.00 15.00 C ATOM 184 NZ LYS A 13 3.028 8.482 1.854 1.00 15.00 N ATOM 0 H LYS A 13 -1.571 5.206 -1.854 1.00 15.00 H new ATOM 0 HA LYS A 13 -2.549 7.719 -0.472 1.00 15.00 H new ATOM 0 HB2 LYS A 13 -0.072 7.217 -2.239 1.00 15.00 H new ATOM 0 HB3 LYS A 13 -0.434 8.694 -1.368 1.00 15.00 H new ATOM 0 HG2 LYS A 13 -0.545 6.729 0.641 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.778 6.184 -0.370 1.00 15.00 H new ATOM 0 HD2 LYS A 13 1.774 8.512 -0.263 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.484 8.989 0.823 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.253 7.529 2.579 1.00 15.00 H new ATOM 0 HE3 LYS A 13 2.196 6.546 1.477 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 3.613 8.153 2.648 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 3.598 8.490 0.984 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.684 9.443 2.052 1.00 15.00 H new ATOM 198 N CYS A 14 -2.076 7.414 -3.689 1.00 15.00 N ATOM 199 CA CYS A 14 -2.660 7.801 -5.003 1.00 15.00 C ATOM 200 C CYS A 14 -2.673 6.597 -5.946 1.00 15.00 C ATOM 201 O CYS A 14 -3.353 6.585 -6.953 1.00 15.00 O ATOM 202 CB CYS A 14 -1.656 8.828 -5.496 1.00 15.00 C ATOM 203 SG CYS A 14 -2.418 10.422 -5.839 1.00 15.00 S ATOM 0 H CYS A 14 -1.147 6.996 -3.742 1.00 15.00 H new ATOM 0 HA CYS A 14 -3.686 8.165 -4.945 1.00 15.00 H new ATOM 0 HB2 CYS A 14 -0.874 8.956 -4.748 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -1.174 8.456 -6.400 1.00 15.00 H new ATOM 208 N ASN A 15 -1.892 5.598 -5.638 1.00 15.00 N ATOM 209 CA ASN A 15 -1.812 4.400 -6.519 1.00 15.00 C ATOM 210 C ASN A 15 -1.933 3.115 -5.693 1.00 15.00 C ATOM 211 O ASN A 15 -1.784 3.124 -4.487 1.00 15.00 O ATOM 212 CB ASN A 15 -0.425 4.481 -7.186 1.00 15.00 C ATOM 213 CG ASN A 15 0.532 5.341 -6.347 1.00 15.00 C ATOM 214 OD1 ASN A 15 0.940 4.945 -5.273 1.00 15.00 O ATOM 215 ND2 ASN A 15 0.906 6.507 -6.798 1.00 15.00 N ATOM 0 H ASN A 15 -1.302 5.561 -4.807 1.00 15.00 H new ATOM 0 HA ASN A 15 -2.618 4.381 -7.252 1.00 15.00 H new ATOM 0 HB2 ASN A 15 -0.013 3.479 -7.303 1.00 15.00 H new ATOM 0 HB3 ASN A 15 -0.521 4.905 -8.186 1.00 15.00 H new ATOM 0 HD21 ASN A 15 1.541 7.086 -6.249 1.00 15.00 H new ATOM 0 HD22 ASN A 15 0.563 6.839 -7.700 1.00 15.00 H new ATOM 222 N THR A 16 -2.202 2.011 -6.338 1.00 15.00 N ATOM 223 CA THR A 16 -2.332 0.724 -5.597 1.00 15.00 C ATOM 224 C THR A 16 -1.040 0.421 -4.838 1.00 15.00 C ATOM 225 O THR A 16 -0.055 1.118 -4.972 1.00 15.00 O ATOM 226 CB THR A 16 -2.577 -0.334 -6.676 1.00 15.00 C ATOM 227 OG1 THR A 16 -3.151 0.285 -7.820 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.528 -1.405 -6.142 1.00 15.00 C ATOM 0 H THR A 16 -2.337 1.946 -7.347 1.00 15.00 H new ATOM 0 HA THR A 16 -3.137 0.751 -4.862 1.00 15.00 H new ATOM 0 HB THR A 16 -1.630 -0.800 -6.949 1.00 15.00 H new ATOM 0 HG1 THR A 16 -3.307 -0.390 -8.513 1.00 15.00 H new ATOM 0 HG21 THR A 16 -3.700 -2.156 -6.913 1.00 15.00 H new ATOM 0 HG22 THR A 16 -3.087 -1.879 -5.265 1.00 15.00 H new ATOM 0 HG23 THR A 16 -4.477 -0.944 -5.866 1.00 15.00 H new ATOM 236 N CYS A 17 -1.040 -0.616 -4.045 1.00 15.00 N ATOM 237 CA CYS A 17 0.186 -0.975 -3.274 1.00 15.00 C ATOM 238 C CYS A 17 0.054 -2.403 -2.734 1.00 15.00 C ATOM 239 O CYS A 17 -0.682 -2.655 -1.803 1.00 15.00 O ATOM 240 CB CYS A 17 0.245 0.028 -2.117 1.00 15.00 C ATOM 241 SG CYS A 17 1.215 1.484 -2.595 1.00 15.00 S ATOM 0 H CYS A 17 -1.839 -1.233 -3.897 1.00 15.00 H new ATOM 0 HA CYS A 17 1.087 -0.937 -3.886 1.00 15.00 H new ATOM 0 HB2 CYS A 17 -0.764 0.331 -1.837 1.00 15.00 H new ATOM 0 HB3 CYS A 17 0.691 -0.443 -1.241 1.00 15.00 H new ATOM 246 N ARG A 18 0.756 -3.339 -3.308 1.00 15.00 N ATOM 247 CA ARG A 18 0.657 -4.742 -2.814 1.00 15.00 C ATOM 248 C ARG A 18 1.343 -4.879 -1.469 1.00 15.00 C ATOM 249 O ARG A 18 2.537 -5.088 -1.373 1.00 15.00 O ATOM 250 CB ARG A 18 1.348 -5.601 -3.870 1.00 15.00 C ATOM 251 CG ARG A 18 1.253 -7.071 -3.464 1.00 15.00 C ATOM 252 CD ARG A 18 0.040 -7.712 -4.141 1.00 15.00 C ATOM 253 NE ARG A 18 0.079 -9.141 -3.724 1.00 15.00 N ATOM 254 CZ ARG A 18 0.503 -10.053 -4.556 1.00 15.00 C ATOM 255 NH1 ARG A 18 1.282 -9.720 -5.547 1.00 15.00 N ATOM 256 NH2 ARG A 18 0.147 -11.299 -4.395 1.00 15.00 N ATOM 0 H ARG A 18 1.391 -3.196 -4.093 1.00 15.00 H new ATOM 0 HA ARG A 18 -0.379 -5.049 -2.669 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.880 -5.449 -4.843 1.00 15.00 H new ATOM 0 HB3 ARG A 18 2.393 -5.306 -3.969 1.00 15.00 H new ATOM 0 HG2 ARG A 18 2.163 -7.598 -3.751 1.00 15.00 H new ATOM 0 HG3 ARG A 18 1.164 -7.155 -2.381 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -0.887 -7.234 -3.825 1.00 15.00 H new ATOM 0 HD3 ARG A 18 0.096 -7.615 -5.225 1.00 15.00 H new ATOM 0 HE ARG A 18 -0.226 -9.407 -2.788 1.00 15.00 H new ATOM 0 HH11 ARG A 18 1.560 -8.747 -5.672 1.00 15.00 H new ATOM 0 HH12 ARG A 18 1.613 -10.433 -6.197 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -0.462 -11.559 -3.619 1.00 15.00 H new ATOM 0 HH22 ARG A 18 0.478 -12.012 -5.045 1.00 15.00 H new ATOM 270 N CYS A 19 0.564 -4.783 -0.434 1.00 15.00 N ATOM 271 CA CYS A 19 1.087 -4.924 0.946 1.00 15.00 C ATOM 272 C CYS A 19 2.209 -5.972 0.973 1.00 15.00 C ATOM 273 O CYS A 19 1.966 -7.155 0.835 1.00 15.00 O ATOM 274 CB CYS A 19 -0.132 -5.416 1.716 1.00 15.00 C ATOM 275 SG CYS A 19 -0.909 -4.059 2.629 1.00 15.00 S ATOM 0 H CYS A 19 -0.439 -4.608 -0.490 1.00 15.00 H new ATOM 0 HA CYS A 19 1.512 -4.008 1.356 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.852 -5.854 1.024 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.164 -6.204 2.409 1.00 15.00 H new ATOM 280 N GLY A 20 3.432 -5.546 1.134 1.00 15.00 N ATOM 281 CA GLY A 20 4.569 -6.515 1.152 1.00 15.00 C ATOM 282 C GLY A 20 4.197 -7.743 1.984 1.00 15.00 C ATOM 283 O GLY A 20 3.214 -7.749 2.693 1.00 15.00 O ATOM 0 H GLY A 20 3.695 -4.568 1.254 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.817 -6.817 0.134 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.457 -6.039 1.568 1.00 15.00 H new ATOM 287 N SER A 21 4.985 -8.782 1.904 1.00 15.00 N ATOM 288 CA SER A 21 4.684 -10.010 2.695 1.00 15.00 C ATOM 289 C SER A 21 5.141 -9.818 4.143 1.00 15.00 C ATOM 290 O SER A 21 4.821 -10.601 5.016 1.00 15.00 O ATOM 291 CB SER A 21 5.484 -11.125 2.020 1.00 15.00 C ATOM 292 OG SER A 21 4.898 -12.380 2.336 1.00 15.00 O ATOM 0 H SER A 21 5.823 -8.833 1.325 1.00 15.00 H new ATOM 0 HA SER A 21 3.619 -10.239 2.722 1.00 15.00 H new ATOM 0 HB2 SER A 21 5.496 -10.978 0.940 1.00 15.00 H new ATOM 0 HB3 SER A 21 6.521 -11.100 2.356 1.00 15.00 H new ATOM 0 HG SER A 21 5.407 -13.097 1.904 1.00 15.00 H new ATOM 298 N ASP A 22 5.884 -8.777 4.403 1.00 15.00 N ATOM 299 CA ASP A 22 6.360 -8.524 5.794 1.00 15.00 C ATOM 300 C ASP A 22 5.567 -7.372 6.417 1.00 15.00 C ATOM 301 O ASP A 22 5.639 -7.129 7.606 1.00 15.00 O ATOM 302 CB ASP A 22 7.833 -8.142 5.645 1.00 15.00 C ATOM 303 CG ASP A 22 8.562 -9.221 4.843 1.00 15.00 C ATOM 304 OD1 ASP A 22 8.111 -10.354 4.865 1.00 15.00 O ATOM 305 OD2 ASP A 22 9.560 -8.895 4.220 1.00 15.00 O ATOM 0 H ASP A 22 6.183 -8.089 3.711 1.00 15.00 H new ATOM 0 HA ASP A 22 6.229 -9.390 6.442 1.00 15.00 H new ATOM 0 HB2 ASP A 22 7.921 -7.179 5.142 1.00 15.00 H new ATOM 0 HB3 ASP A 22 8.292 -8.032 6.627 1.00 15.00 H new ATOM 310 N GLY A 23 4.808 -6.664 5.625 1.00 15.00 N ATOM 311 CA GLY A 23 4.008 -5.532 6.172 1.00 15.00 C ATOM 312 C GLY A 23 4.842 -4.247 6.154 1.00 15.00 C ATOM 313 O GLY A 23 4.469 -3.250 6.738 1.00 15.00 O ATOM 0 H GLY A 23 4.708 -6.821 4.622 1.00 15.00 H new ATOM 0 HA2 GLY A 23 3.102 -5.396 5.581 1.00 15.00 H new ATOM 0 HA3 GLY A 23 3.693 -5.757 7.191 1.00 15.00 H new ATOM 317 N LYS A 24 5.966 -4.257 5.488 1.00 15.00 N ATOM 318 CA LYS A 24 6.810 -3.026 5.440 1.00 15.00 C ATOM 319 C LYS A 24 7.447 -2.864 4.056 1.00 15.00 C ATOM 320 O LYS A 24 8.580 -2.447 3.929 1.00 15.00 O ATOM 321 CB LYS A 24 7.887 -3.240 6.506 1.00 15.00 C ATOM 322 CG LYS A 24 7.540 -2.420 7.751 1.00 15.00 C ATOM 323 CD LYS A 24 8.592 -2.662 8.836 1.00 15.00 C ATOM 324 CE LYS A 24 9.319 -1.350 9.142 1.00 15.00 C ATOM 325 NZ LYS A 24 9.520 -1.358 10.618 1.00 15.00 N ATOM 0 H LYS A 24 6.335 -5.059 4.978 1.00 15.00 H new ATOM 0 HA LYS A 24 6.227 -2.123 5.624 1.00 15.00 H new ATOM 0 HB2 LYS A 24 7.957 -4.297 6.761 1.00 15.00 H new ATOM 0 HB3 LYS A 24 8.861 -2.941 6.120 1.00 15.00 H new ATOM 0 HG2 LYS A 24 7.499 -1.360 7.501 1.00 15.00 H new ATOM 0 HG3 LYS A 24 6.553 -2.699 8.119 1.00 15.00 H new ATOM 0 HD2 LYS A 24 8.117 -3.046 9.739 1.00 15.00 H new ATOM 0 HD3 LYS A 24 9.305 -3.417 8.505 1.00 15.00 H new ATOM 0 HE2 LYS A 24 10.271 -1.293 8.614 1.00 15.00 H new ATOM 0 HE3 LYS A 24 8.729 -0.489 8.828 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 10.013 -0.489 10.906 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 8.596 -1.406 11.094 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 10.091 -2.185 10.886 1.00 15.00 H new ATOM 339 N SER A 25 6.723 -3.188 3.018 1.00 15.00 N ATOM 340 CA SER A 25 7.281 -3.048 1.641 1.00 15.00 C ATOM 341 C SER A 25 6.176 -3.268 0.606 1.00 15.00 C ATOM 342 O SER A 25 5.756 -4.380 0.362 1.00 15.00 O ATOM 343 CB SER A 25 8.343 -4.140 1.526 1.00 15.00 C ATOM 344 OG SER A 25 9.507 -3.743 2.238 1.00 15.00 O ATOM 0 H SER A 25 5.768 -3.544 3.064 1.00 15.00 H new ATOM 0 HA SER A 25 7.698 -2.057 1.463 1.00 15.00 H new ATOM 0 HB2 SER A 25 7.960 -5.079 1.927 1.00 15.00 H new ATOM 0 HB3 SER A 25 8.587 -4.317 0.478 1.00 15.00 H new ATOM 0 HG SER A 25 9.335 -2.896 2.700 1.00 15.00 H new ATOM 350 N ALA A 26 5.702 -2.222 -0.007 1.00 15.00 N ATOM 351 CA ALA A 26 4.627 -2.389 -1.023 1.00 15.00 C ATOM 352 C ALA A 26 5.157 -2.014 -2.407 1.00 15.00 C ATOM 353 O ALA A 26 6.001 -1.150 -2.547 1.00 15.00 O ATOM 354 CB ALA A 26 3.516 -1.431 -0.590 1.00 15.00 C ATOM 0 H ALA A 26 6.010 -1.262 0.150 1.00 15.00 H new ATOM 0 HA ALA A 26 4.269 -3.417 -1.086 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.685 -1.497 -1.292 1.00 15.00 H new ATOM 0 HB2 ALA A 26 3.170 -1.702 0.408 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.900 -0.411 -0.576 1.00 15.00 H new ATOM 360 N ALA A 27 4.673 -2.658 -3.429 1.00 15.00 N ATOM 361 CA ALA A 27 5.154 -2.340 -4.802 1.00 15.00 C ATOM 362 C ALA A 27 4.382 -1.150 -5.366 1.00 15.00 C ATOM 363 O ALA A 27 4.950 -0.146 -5.744 1.00 15.00 O ATOM 364 CB ALA A 27 4.865 -3.596 -5.620 1.00 15.00 C ATOM 0 H ALA A 27 3.965 -3.391 -3.375 1.00 15.00 H new ATOM 0 HA ALA A 27 6.211 -2.073 -4.819 1.00 15.00 H new ATOM 0 HB1 ALA A 27 5.191 -3.443 -6.649 1.00 15.00 H new ATOM 0 HB2 ALA A 27 5.402 -4.442 -5.191 1.00 15.00 H new ATOM 0 HB3 ALA A 27 3.795 -3.801 -5.606 1.00 15.00 H new ATOM 370 N CYS A 28 3.086 -1.266 -5.422 1.00 15.00 N ATOM 371 CA CYS A 28 2.242 -0.157 -5.954 1.00 15.00 C ATOM 372 C CYS A 28 2.455 0.003 -7.463 1.00 15.00 C ATOM 373 O CYS A 28 3.562 -0.072 -7.958 1.00 15.00 O ATOM 374 CB CYS A 28 2.691 1.103 -5.208 1.00 15.00 C ATOM 375 SG CYS A 28 2.888 0.737 -3.445 1.00 15.00 S ATOM 0 H CYS A 28 2.568 -2.091 -5.119 1.00 15.00 H new ATOM 0 HA CYS A 28 1.180 -0.352 -5.804 1.00 15.00 H new ATOM 0 HB2 CYS A 28 3.633 1.465 -5.621 1.00 15.00 H new ATOM 0 HB3 CYS A 28 1.957 1.898 -5.344 1.00 15.00 H new ATOM 380 N THR A 29 1.396 0.220 -8.193 1.00 15.00 N ATOM 381 CA THR A 29 1.519 0.384 -9.670 1.00 15.00 C ATOM 382 C THR A 29 2.329 1.640 -10.002 1.00 15.00 C ATOM 383 O THR A 29 2.993 1.712 -11.017 1.00 15.00 O ATOM 384 CB THR A 29 0.080 0.527 -10.166 1.00 15.00 C ATOM 385 OG1 THR A 29 -0.708 1.131 -9.150 1.00 15.00 O ATOM 386 CG2 THR A 29 -0.486 -0.855 -10.499 1.00 15.00 C ATOM 0 H THR A 29 0.446 0.291 -7.829 1.00 15.00 H new ATOM 0 HA THR A 29 2.035 -0.454 -10.138 1.00 15.00 H new ATOM 0 HB THR A 29 0.062 1.149 -11.061 1.00 15.00 H new ATOM 0 HG1 THR A 29 -1.473 0.555 -8.944 1.00 15.00 H new ATOM 0 HG21 THR A 29 -1.512 -0.752 -10.853 1.00 15.00 H new ATOM 0 HG22 THR A 29 0.121 -1.319 -11.276 1.00 15.00 H new ATOM 0 HG23 THR A 29 -0.471 -1.479 -9.606 1.00 15.00 H new ATOM 394 N ARG A 30 2.280 2.630 -9.156 1.00 15.00 N ATOM 395 CA ARG A 30 3.047 3.880 -9.427 1.00 15.00 C ATOM 396 C ARG A 30 4.050 4.141 -8.303 1.00 15.00 C ATOM 397 O ARG A 30 5.245 4.009 -8.478 1.00 15.00 O ATOM 398 CB ARG A 30 1.997 4.989 -9.475 1.00 15.00 C ATOM 399 CG ARG A 30 2.288 5.915 -10.657 1.00 15.00 C ATOM 400 CD ARG A 30 1.185 5.763 -11.707 1.00 15.00 C ATOM 401 NE ARG A 30 0.644 7.138 -11.897 1.00 15.00 N ATOM 402 CZ ARG A 30 0.655 7.689 -13.081 1.00 15.00 C ATOM 403 NH1 ARG A 30 0.353 6.979 -14.134 1.00 15.00 N ATOM 404 NH2 ARG A 30 0.968 8.948 -13.211 1.00 15.00 N ATOM 0 H ARG A 30 1.743 2.629 -8.289 1.00 15.00 H new ATOM 0 HA ARG A 30 3.618 3.819 -10.354 1.00 15.00 H new ATOM 0 HB2 ARG A 30 1.001 4.557 -9.574 1.00 15.00 H new ATOM 0 HB3 ARG A 30 2.008 5.556 -8.544 1.00 15.00 H new ATOM 0 HG2 ARG A 30 2.342 6.949 -10.318 1.00 15.00 H new ATOM 0 HG3 ARG A 30 3.257 5.672 -11.094 1.00 15.00 H new ATOM 0 HD2 ARG A 30 1.580 5.362 -12.640 1.00 15.00 H new ATOM 0 HD3 ARG A 30 0.409 5.077 -11.368 1.00 15.00 H new ATOM 0 HE ARG A 30 0.264 7.650 -11.101 1.00 15.00 H new ATOM 0 HH11 ARG A 30 0.108 5.994 -14.032 1.00 15.00 H new ATOM 0 HH12 ARG A 30 0.362 7.409 -15.059 1.00 15.00 H new ATOM 0 HH21 ARG A 30 1.204 9.502 -12.388 1.00 15.00 H new ATOM 0 HH22 ARG A 30 0.977 9.379 -14.136 1.00 15.00 H new ATOM 418 N MET A 31 3.572 4.512 -7.150 1.00 15.00 N ATOM 419 CA MET A 31 4.495 4.783 -6.011 1.00 15.00 C ATOM 420 C MET A 31 3.711 5.216 -4.766 1.00 15.00 C ATOM 421 O MET A 31 3.612 4.483 -3.802 1.00 15.00 O ATOM 422 CB MET A 31 5.395 5.919 -6.498 1.00 15.00 C ATOM 423 CG MET A 31 6.831 5.659 -6.046 1.00 15.00 C ATOM 424 SD MET A 31 6.946 5.871 -4.252 1.00 15.00 S ATOM 425 CE MET A 31 8.748 5.990 -4.156 1.00 15.00 C ATOM 0 H MET A 31 2.581 4.640 -6.945 1.00 15.00 H new ATOM 0 HA MET A 31 5.064 3.898 -5.727 1.00 15.00 H new ATOM 0 HB2 MET A 31 5.352 5.991 -7.585 1.00 15.00 H new ATOM 0 HB3 MET A 31 5.044 6.871 -6.101 1.00 15.00 H new ATOM 0 HG2 MET A 31 7.134 4.650 -6.324 1.00 15.00 H new ATOM 0 HG3 MET A 31 7.512 6.346 -6.549 1.00 15.00 H new ATOM 0 HE1 MET A 31 9.049 6.127 -3.117 1.00 15.00 H new ATOM 0 HE2 MET A 31 9.194 5.075 -4.546 1.00 15.00 H new ATOM 0 HE3 MET A 31 9.089 6.840 -4.747 1.00 15.00 H new ATOM 435 N ALA A 32 3.157 6.404 -4.779 1.00 15.00 N ATOM 436 CA ALA A 32 2.382 6.894 -3.593 1.00 15.00 C ATOM 437 C ALA A 32 2.160 8.410 -3.686 1.00 15.00 C ATOM 438 O ALA A 32 3.093 9.178 -3.814 1.00 15.00 O ATOM 439 CB ALA A 32 3.249 6.566 -2.375 1.00 15.00 C ATOM 0 H ALA A 32 3.207 7.058 -5.561 1.00 15.00 H new ATOM 0 HA ALA A 32 1.399 6.427 -3.534 1.00 15.00 H new ATOM 0 HB1 ALA A 32 2.743 6.897 -1.468 1.00 15.00 H new ATOM 0 HB2 ALA A 32 3.415 5.490 -2.325 1.00 15.00 H new ATOM 0 HB3 ALA A 32 4.208 7.077 -2.463 1.00 15.00 H new ATOM 445 N CYS A 33 0.930 8.844 -3.626 1.00 15.00 N ATOM 446 CA CYS A 33 0.640 10.303 -3.711 1.00 15.00 C ATOM 447 C CYS A 33 -0.663 10.645 -2.967 1.00 15.00 C ATOM 448 O CYS A 33 -1.475 9.792 -2.698 1.00 15.00 O ATOM 449 CB CYS A 33 0.554 10.575 -5.219 1.00 15.00 C ATOM 450 SG CYS A 33 -0.842 11.675 -5.650 1.00 15.00 S ATOM 0 H CYS A 33 0.110 8.247 -3.521 1.00 15.00 H new ATOM 0 HA CYS A 33 1.399 10.925 -3.237 1.00 15.00 H new ATOM 0 HB2 CYS A 33 1.487 11.026 -5.558 1.00 15.00 H new ATOM 0 HB3 CYS A 33 0.446 9.630 -5.750 1.00 15.00 H new