USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.248 (180deg=-0.248) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0213 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= -0.0129 (180deg=-0.0992) USER MOD Single : A 15 TYR OH : rot 110:sc= -0.37 USER MOD Single : A 16 THR OG1 : rot 87:sc= 1.26 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= -0.0304 (180deg=-0.29) USER MOD Single : A 29 ASN : amide:sc= -0.0404 X(o=-0.04,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.790 5.100 -0.963 1.00 0.00 N ATOM 2 CA GLY A 1 -7.318 6.273 -0.264 1.00 0.00 C ATOM 3 C GLY A 1 -7.068 6.003 1.198 1.00 0.00 C ATOM 4 O GLY A 1 -6.400 6.776 1.874 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.948 5.333 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.397 6.625 -0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.052 7.073 -0.364 1.00 0.00 H new ATOM 8 N LEU A 2 -7.574 4.899 1.680 1.00 0.00 N ATOM 9 CA LEU A 2 -7.439 4.556 3.071 1.00 0.00 C ATOM 10 C LEU A 2 -6.329 3.551 3.259 1.00 0.00 C ATOM 11 O LEU A 2 -6.115 2.685 2.406 1.00 0.00 O ATOM 12 CB LEU A 2 -8.737 3.974 3.661 1.00 0.00 C ATOM 13 CG LEU A 2 -9.955 4.889 3.799 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.617 5.166 2.457 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.936 4.279 4.770 1.00 0.00 C ATOM 0 H LEU A 2 -8.088 4.216 1.124 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.208 5.482 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.030 3.125 3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.504 3.582 4.651 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.616 5.851 4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.477 5.820 2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.902 5.650 1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.947 4.227 2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.804 4.931 4.868 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.255 3.304 4.401 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.459 4.161 5.743 1.00 0.00 H new ATOM 27 N PRO A 3 -5.605 3.626 4.375 1.00 0.00 N ATOM 28 CA PRO A 3 -4.536 2.675 4.708 1.00 0.00 C ATOM 29 C PRO A 3 -5.123 1.351 5.233 1.00 0.00 C ATOM 30 O PRO A 3 -4.687 0.822 6.261 1.00 0.00 O ATOM 31 CB PRO A 3 -3.779 3.405 5.819 1.00 0.00 C ATOM 32 CG PRO A 3 -4.821 4.211 6.500 1.00 0.00 C ATOM 33 CD PRO A 3 -5.752 4.666 5.422 1.00 0.00 C ATOM 0 HA PRO A 3 -3.913 2.406 3.855 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.306 2.703 6.506 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.988 4.037 5.414 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.348 3.618 7.247 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.380 5.061 7.021 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.779 4.732 5.780 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.481 5.653 5.048 1.00 0.00 H new ATOM 41 N ILE A 4 -6.064 0.809 4.468 1.00 0.00 N ATOM 42 CA ILE A 4 -6.781 -0.430 4.784 1.00 0.00 C ATOM 43 C ILE A 4 -5.803 -1.587 4.916 1.00 0.00 C ATOM 44 O ILE A 4 -5.877 -2.398 5.850 1.00 0.00 O ATOM 45 CB ILE A 4 -7.797 -0.766 3.647 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.858 0.334 3.490 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.455 -2.124 3.849 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.729 0.551 4.715 1.00 0.00 C ATOM 0 H ILE A 4 -6.360 1.227 3.586 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.310 -0.286 5.726 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.222 -0.814 2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.358 1.271 3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.499 0.085 2.644 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.153 -2.315 3.034 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.690 -2.901 3.861 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.993 -2.130 4.797 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.448 1.345 4.514 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.262 -0.370 4.951 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.103 0.835 5.561 1.00 0.00 H new ATOM 60 N CYS A 5 -4.892 -1.652 3.986 1.00 0.00 N ATOM 61 CA CYS A 5 -3.897 -2.688 3.967 1.00 0.00 C ATOM 62 C CYS A 5 -2.860 -2.401 5.046 1.00 0.00 C ATOM 63 O CYS A 5 -2.392 -3.307 5.732 1.00 0.00 O ATOM 64 CB CYS A 5 -3.268 -2.721 2.588 1.00 0.00 C ATOM 65 SG CYS A 5 -4.517 -2.673 1.260 1.00 0.00 S ATOM 0 H CYS A 5 -4.818 -0.986 3.217 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.339 -3.663 4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.591 -1.874 2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.667 -3.624 2.486 1.00 0.00 H new ATOM 70 N GLY A 6 -2.522 -1.112 5.192 1.00 0.00 N ATOM 71 CA GLY A 6 -1.612 -0.662 6.235 1.00 0.00 C ATOM 72 C GLY A 6 -0.246 -1.286 6.138 1.00 0.00 C ATOM 73 O GLY A 6 0.430 -1.495 7.145 1.00 0.00 O ATOM 0 H GLY A 6 -2.872 -0.364 4.593 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.514 0.422 6.180 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.042 -0.894 7.209 1.00 0.00 H new ATOM 77 N GLU A 7 0.169 -1.573 4.949 1.00 0.00 N ATOM 78 CA GLU A 7 1.438 -2.197 4.740 1.00 0.00 C ATOM 79 C GLU A 7 2.383 -1.198 4.233 1.00 0.00 C ATOM 80 O GLU A 7 1.972 -0.185 3.693 1.00 0.00 O ATOM 81 CB GLU A 7 1.352 -3.315 3.726 1.00 0.00 C ATOM 82 CG GLU A 7 0.395 -4.392 4.087 1.00 0.00 C ATOM 83 CD GLU A 7 0.465 -5.533 3.134 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.103 -5.364 1.956 1.00 0.00 O ATOM 85 OE2 GLU A 7 0.845 -6.646 3.569 1.00 0.00 O ATOM 0 H GLU A 7 -0.358 -1.384 4.096 1.00 0.00 H new ATOM 0 HA GLU A 7 1.766 -2.612 5.693 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.063 -2.895 2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.342 -3.752 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.609 -4.746 5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.618 -3.990 4.099 1.00 0.00 H new ATOM 92 N THR A 8 3.608 -1.455 4.401 1.00 0.00 N ATOM 93 CA THR A 8 4.597 -0.637 3.846 1.00 0.00 C ATOM 94 C THR A 8 5.084 -1.288 2.584 1.00 0.00 C ATOM 95 O THR A 8 5.405 -2.469 2.575 1.00 0.00 O ATOM 96 CB THR A 8 5.733 -0.408 4.827 1.00 0.00 C ATOM 97 OG1 THR A 8 6.073 -1.651 5.466 1.00 0.00 O ATOM 98 CG2 THR A 8 5.334 0.615 5.870 1.00 0.00 C ATOM 0 H THR A 8 3.961 -2.249 4.935 1.00 0.00 H new ATOM 0 HA THR A 8 4.184 0.345 3.617 1.00 0.00 H new ATOM 0 HB THR A 8 6.598 -0.029 4.284 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.807 -1.504 6.098 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.160 0.767 6.565 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.093 1.559 5.381 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.461 0.257 6.416 1.00 0.00 H new ATOM 106 N CYS A 9 5.101 -0.559 1.533 1.00 0.00 N ATOM 107 CA CYS A 9 5.486 -1.103 0.268 1.00 0.00 C ATOM 108 C CYS A 9 6.852 -0.589 -0.132 1.00 0.00 C ATOM 109 O CYS A 9 7.001 0.240 -1.026 1.00 0.00 O ATOM 110 CB CYS A 9 4.406 -0.842 -0.791 1.00 0.00 C ATOM 111 SG CYS A 9 3.940 0.906 -1.017 1.00 0.00 S ATOM 0 H CYS A 9 4.851 0.430 1.515 1.00 0.00 H new ATOM 0 HA CYS A 9 5.571 -2.186 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.755 -1.234 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.513 -1.407 -0.522 1.00 0.00 H new ATOM 116 N LEU A 10 7.862 -1.066 0.577 1.00 0.00 N ATOM 117 CA LEU A 10 9.220 -0.601 0.371 1.00 0.00 C ATOM 118 C LEU A 10 9.774 -1.063 -0.954 1.00 0.00 C ATOM 119 O LEU A 10 10.531 -0.336 -1.599 1.00 0.00 O ATOM 120 CB LEU A 10 10.140 -1.037 1.511 1.00 0.00 C ATOM 121 CG LEU A 10 9.771 -0.539 2.912 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.782 -1.034 3.927 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.685 0.981 2.945 1.00 0.00 C ATOM 0 H LEU A 10 7.764 -1.777 1.302 1.00 0.00 H new ATOM 0 HA LEU A 10 9.181 0.488 0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.166 -2.126 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.151 -0.698 1.283 1.00 0.00 H new ATOM 0 HG LEU A 10 8.790 -0.938 3.169 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.509 -0.673 4.919 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.793 -2.124 3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.772 -0.661 3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.422 1.309 3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.649 1.406 2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.923 1.318 2.242 1.00 0.00 H new ATOM 135 N LEU A 11 9.376 -2.253 -1.384 1.00 0.00 N ATOM 136 CA LEU A 11 9.870 -2.804 -2.639 1.00 0.00 C ATOM 137 C LEU A 11 9.361 -2.013 -3.835 1.00 0.00 C ATOM 138 O LEU A 11 10.011 -1.962 -4.870 1.00 0.00 O ATOM 139 CB LEU A 11 9.507 -4.285 -2.783 1.00 0.00 C ATOM 140 CG LEU A 11 10.035 -5.221 -1.689 1.00 0.00 C ATOM 141 CD1 LEU A 11 9.698 -6.663 -2.013 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.535 -5.048 -1.494 1.00 0.00 C ATOM 0 H LEU A 11 8.717 -2.852 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 11 10.957 -2.722 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.421 -4.370 -2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.880 -4.637 -3.745 1.00 0.00 H new ATOM 0 HG LEU A 11 9.544 -4.955 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.081 -7.312 -1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.616 -6.777 -2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.154 -6.938 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.881 -5.724 -0.712 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.052 -5.276 -2.426 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.748 -4.019 -1.204 1.00 0.00 H new ATOM 154 N GLY A 12 8.210 -1.400 -3.681 1.00 0.00 N ATOM 155 CA GLY A 12 7.644 -0.600 -4.740 1.00 0.00 C ATOM 156 C GLY A 12 6.331 -1.167 -5.147 1.00 0.00 C ATOM 157 O GLY A 12 5.542 -0.544 -5.869 1.00 0.00 O ATOM 0 H GLY A 12 7.647 -1.441 -2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.519 0.429 -4.404 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.322 -0.577 -5.593 1.00 0.00 H new ATOM 161 N LYS A 13 6.089 -2.349 -4.658 1.00 0.00 N ATOM 162 CA LYS A 13 4.885 -3.056 -4.908 1.00 0.00 C ATOM 163 C LYS A 13 4.167 -3.259 -3.623 1.00 0.00 C ATOM 164 O LYS A 13 4.793 -3.312 -2.557 1.00 0.00 O ATOM 165 CB LYS A 13 5.164 -4.424 -5.501 1.00 0.00 C ATOM 166 CG LYS A 13 5.792 -4.438 -6.873 1.00 0.00 C ATOM 167 CD LYS A 13 4.949 -3.721 -7.911 1.00 0.00 C ATOM 168 CE LYS A 13 5.518 -3.914 -9.314 1.00 0.00 C ATOM 169 NZ LYS A 13 6.918 -3.466 -9.431 1.00 0.00 N ATOM 0 H LYS A 13 6.745 -2.852 -4.061 1.00 0.00 H new ATOM 0 HA LYS A 13 4.291 -2.472 -5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.818 -4.967 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.225 -4.975 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.775 -3.970 -6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.947 -5.470 -7.187 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.927 -4.097 -7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.906 -2.657 -7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.455 -4.968 -9.584 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.905 -3.364 -10.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.209 -3.493 -10.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.002 -2.494 -9.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.531 -4.095 -8.874 1.00 0.00 H new ATOM 183 N CYS A 14 2.894 -3.376 -3.718 1.00 0.00 N ATOM 184 CA CYS A 14 2.076 -3.645 -2.590 1.00 0.00 C ATOM 185 C CYS A 14 1.920 -5.146 -2.482 1.00 0.00 C ATOM 186 O CYS A 14 2.015 -5.860 -3.491 1.00 0.00 O ATOM 187 CB CYS A 14 0.719 -2.983 -2.739 1.00 0.00 C ATOM 188 SG CYS A 14 -0.282 -3.080 -1.236 1.00 0.00 S ATOM 0 H CYS A 14 2.381 -3.286 -4.595 1.00 0.00 H new ATOM 0 HA CYS A 14 2.538 -3.243 -1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.859 -1.936 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.179 -3.454 -3.560 1.00 0.00 H new ATOM 193 N TYR A 15 1.700 -5.630 -1.295 1.00 0.00 N ATOM 194 CA TYR A 15 1.626 -7.051 -1.077 1.00 0.00 C ATOM 195 C TYR A 15 0.184 -7.509 -1.078 1.00 0.00 C ATOM 196 O TYR A 15 -0.122 -8.652 -1.428 1.00 0.00 O ATOM 197 CB TYR A 15 2.343 -7.397 0.228 1.00 0.00 C ATOM 198 CG TYR A 15 3.714 -6.767 0.278 1.00 0.00 C ATOM 199 CD1 TYR A 15 3.952 -5.655 1.065 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.749 -7.244 -0.512 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.176 -5.037 1.068 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.982 -6.636 -0.507 1.00 0.00 C ATOM 203 CZ TYR A 15 6.189 -5.527 0.284 1.00 0.00 C ATOM 204 OH TYR A 15 7.418 -4.906 0.285 1.00 0.00 O ATOM 0 H TYR A 15 1.568 -5.062 -0.458 1.00 0.00 H new ATOM 0 HA TYR A 15 2.126 -7.580 -1.888 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.750 -7.052 1.075 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.433 -8.479 0.321 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.160 -5.267 1.688 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.584 -8.106 -1.141 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.342 -4.167 1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.783 -7.025 -1.119 1.00 0.00 H new ATOM 0 HH TYR A 15 8.075 -5.481 0.730 1.00 0.00 H new ATOM 214 N THR A 16 -0.701 -6.612 -0.727 1.00 0.00 N ATOM 215 CA THR A 16 -2.103 -6.901 -0.733 1.00 0.00 C ATOM 216 C THR A 16 -2.681 -6.711 -2.154 1.00 0.00 C ATOM 217 O THR A 16 -2.410 -5.691 -2.819 1.00 0.00 O ATOM 218 CB THR A 16 -2.842 -5.996 0.283 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.281 -6.201 1.593 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.329 -6.309 0.329 1.00 0.00 C ATOM 0 H THR A 16 -0.466 -5.665 -0.431 1.00 0.00 H new ATOM 0 HA THR A 16 -2.249 -7.940 -0.437 1.00 0.00 H new ATOM 0 HB THR A 16 -2.719 -4.960 -0.032 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.508 -5.611 1.714 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.816 -5.655 1.052 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.765 -6.148 -0.657 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.473 -7.348 0.625 1.00 0.00 H new ATOM 228 N PRO A 17 -3.411 -7.715 -2.669 1.00 0.00 N ATOM 229 CA PRO A 17 -4.088 -7.607 -3.953 1.00 0.00 C ATOM 230 C PRO A 17 -5.330 -6.724 -3.823 1.00 0.00 C ATOM 231 O PRO A 17 -6.074 -6.824 -2.837 1.00 0.00 O ATOM 232 CB PRO A 17 -4.480 -9.049 -4.277 1.00 0.00 C ATOM 233 CG PRO A 17 -4.590 -9.729 -2.956 1.00 0.00 C ATOM 234 CD PRO A 17 -3.617 -9.042 -2.040 1.00 0.00 C ATOM 0 HA PRO A 17 -3.469 -7.155 -4.728 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.424 -9.088 -4.820 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.730 -9.529 -4.906 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.606 -9.658 -2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.356 -10.790 -3.045 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.017 -8.948 -1.030 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.682 -9.597 -1.962 1.00 0.00 H new ATOM 242 N GLY A 18 -5.540 -5.857 -4.781 1.00 0.00 N ATOM 243 CA GLY A 18 -6.653 -4.944 -4.707 1.00 0.00 C ATOM 244 C GLY A 18 -6.302 -3.747 -3.860 1.00 0.00 C ATOM 245 O GLY A 18 -7.167 -3.073 -3.318 1.00 0.00 O ATOM 0 H GLY A 18 -4.960 -5.764 -5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.930 -4.618 -5.710 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.520 -5.453 -4.286 1.00 0.00 H new ATOM 249 N CYS A 19 -5.027 -3.497 -3.760 1.00 0.00 N ATOM 250 CA CYS A 19 -4.491 -2.434 -2.961 1.00 0.00 C ATOM 251 C CYS A 19 -3.364 -1.815 -3.772 1.00 0.00 C ATOM 252 O CYS A 19 -2.817 -2.482 -4.663 1.00 0.00 O ATOM 253 CB CYS A 19 -3.966 -3.037 -1.659 1.00 0.00 C ATOM 254 SG CYS A 19 -3.560 -1.863 -0.332 1.00 0.00 S ATOM 0 H CYS A 19 -4.314 -4.042 -4.245 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.232 -1.674 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.712 -3.736 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.072 -3.618 -1.887 1.00 0.00 H new ATOM 259 N SER A 20 -3.024 -0.579 -3.517 1.00 0.00 N ATOM 260 CA SER A 20 -2.020 0.086 -4.311 1.00 0.00 C ATOM 261 C SER A 20 -0.920 0.679 -3.445 1.00 0.00 C ATOM 262 O SER A 20 -1.144 1.024 -2.274 1.00 0.00 O ATOM 263 CB SER A 20 -2.681 1.145 -5.191 1.00 0.00 C ATOM 264 OG SER A 20 -3.657 0.539 -6.037 1.00 0.00 O ATOM 0 H SER A 20 -3.425 -0.013 -2.769 1.00 0.00 H new ATOM 0 HA SER A 20 -1.540 -0.651 -4.955 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.151 1.906 -4.568 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.927 1.649 -5.795 1.00 0.00 H new ATOM 0 HG SER A 20 -4.077 1.226 -6.596 1.00 0.00 H new ATOM 270 N CYS A 21 0.253 0.795 -4.014 1.00 0.00 N ATOM 271 CA CYS A 21 1.392 1.286 -3.305 1.00 0.00 C ATOM 272 C CYS A 21 1.537 2.784 -3.472 1.00 0.00 C ATOM 273 O CYS A 21 2.002 3.276 -4.500 1.00 0.00 O ATOM 274 CB CYS A 21 2.670 0.573 -3.770 1.00 0.00 C ATOM 275 SG CYS A 21 4.211 1.188 -3.006 1.00 0.00 S ATOM 0 H CYS A 21 0.439 0.549 -4.986 1.00 0.00 H new ATOM 0 HA CYS A 21 1.240 1.075 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.574 -0.491 -3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.752 0.674 -4.852 1.00 0.00 H new ATOM 280 N ARG A 22 1.102 3.503 -2.487 1.00 0.00 N ATOM 281 CA ARG A 22 1.312 4.912 -2.445 1.00 0.00 C ATOM 282 C ARG A 22 2.389 5.083 -1.417 1.00 0.00 C ATOM 283 O ARG A 22 2.110 5.217 -0.221 1.00 0.00 O ATOM 284 CB ARG A 22 0.026 5.659 -2.059 1.00 0.00 C ATOM 285 CG ARG A 22 0.111 7.180 -2.107 1.00 0.00 C ATOM 286 CD ARG A 22 0.394 7.685 -3.510 1.00 0.00 C ATOM 287 NE ARG A 22 0.340 9.149 -3.585 1.00 0.00 N ATOM 288 CZ ARG A 22 0.792 9.886 -4.604 1.00 0.00 C ATOM 289 NH1 ARG A 22 1.383 9.297 -5.648 1.00 0.00 N ATOM 290 NH2 ARG A 22 0.649 11.213 -4.579 1.00 0.00 N ATOM 0 H ARG A 22 0.590 3.128 -1.688 1.00 0.00 H new ATOM 0 HA ARG A 22 1.595 5.326 -3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.775 5.336 -2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.258 5.360 -1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.825 7.608 -1.749 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.896 7.522 -1.433 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.378 7.341 -3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.332 7.259 -4.203 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.076 9.644 -2.796 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.490 8.283 -5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.727 9.862 -6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.196 11.662 -3.783 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.993 11.778 -5.356 1.00 0.00 H new ATOM 304 N ARG A 23 3.621 4.945 -1.892 1.00 0.00 N ATOM 305 CA ARG A 23 4.806 4.870 -1.052 1.00 0.00 C ATOM 306 C ARG A 23 4.807 5.890 0.071 1.00 0.00 C ATOM 307 O ARG A 23 4.521 7.077 -0.146 1.00 0.00 O ATOM 308 CB ARG A 23 6.099 4.980 -1.853 1.00 0.00 C ATOM 309 CG ARG A 23 6.262 3.941 -2.940 1.00 0.00 C ATOM 310 CD ARG A 23 7.666 3.968 -3.509 1.00 0.00 C ATOM 311 NE ARG A 23 8.033 5.274 -4.078 1.00 0.00 N ATOM 312 CZ ARG A 23 9.290 5.660 -4.345 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.315 4.880 -4.022 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.518 6.827 -4.924 1.00 0.00 N ATOM 0 H ARG A 23 3.826 4.881 -2.889 1.00 0.00 H new ATOM 0 HA ARG A 23 4.764 3.879 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.146 5.970 -2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.943 4.903 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.048 2.951 -2.537 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.540 4.125 -3.735 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.375 3.709 -2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.753 3.204 -4.282 1.00 0.00 H new ATOM 0 HE ARG A 23 7.280 5.931 -4.284 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.149 3.982 -3.568 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.268 5.179 -4.228 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.737 7.436 -5.169 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.475 7.118 -5.126 1.00 0.00 H new ATOM 328 N PRO A 24 5.180 5.457 1.268 1.00 0.00 N ATOM 329 CA PRO A 24 5.643 4.090 1.515 1.00 0.00 C ATOM 330 C PRO A 24 4.543 3.125 2.017 1.00 0.00 C ATOM 331 O PRO A 24 4.861 2.060 2.535 1.00 0.00 O ATOM 332 CB PRO A 24 6.668 4.318 2.625 1.00 0.00 C ATOM 333 CG PRO A 24 6.131 5.479 3.417 1.00 0.00 C ATOM 334 CD PRO A 24 5.210 6.262 2.497 1.00 0.00 C ATOM 0 HA PRO A 24 6.011 3.616 0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.778 3.431 3.249 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.652 4.542 2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.590 5.128 4.296 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.945 6.110 3.775 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.215 6.374 2.927 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.591 7.266 2.309 1.00 0.00 H new ATOM 342 N VAL A 25 3.273 3.459 1.831 1.00 0.00 N ATOM 343 CA VAL A 25 2.206 2.657 2.428 1.00 0.00 C ATOM 344 C VAL A 25 1.190 2.130 1.381 1.00 0.00 C ATOM 345 O VAL A 25 0.926 2.762 0.362 1.00 0.00 O ATOM 346 CB VAL A 25 1.463 3.465 3.564 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.379 2.644 4.264 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.452 4.000 4.591 1.00 0.00 C ATOM 0 H VAL A 25 2.958 4.261 1.285 1.00 0.00 H new ATOM 0 HA VAL A 25 2.686 1.784 2.870 1.00 0.00 H new ATOM 0 HB VAL A 25 0.970 4.301 3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.097 3.251 5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.369 2.332 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.829 1.763 4.722 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.914 4.552 5.361 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.988 3.168 5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.164 4.663 4.100 1.00 0.00 H new ATOM 358 N CYS A 26 0.678 0.953 1.632 1.00 0.00 N ATOM 359 CA CYS A 26 -0.369 0.367 0.833 1.00 0.00 C ATOM 360 C CYS A 26 -1.714 0.950 1.208 1.00 0.00 C ATOM 361 O CYS A 26 -2.204 0.767 2.350 1.00 0.00 O ATOM 362 CB CYS A 26 -0.422 -1.142 1.016 1.00 0.00 C ATOM 363 SG CYS A 26 0.841 -2.082 0.134 1.00 0.00 S ATOM 0 H CYS A 26 0.981 0.365 2.409 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.146 0.593 -0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.337 -1.364 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.402 -1.494 0.694 1.00 0.00 H new ATOM 368 N TYR A 27 -2.307 1.632 0.270 1.00 0.00 N ATOM 369 CA TYR A 27 -3.590 2.238 0.450 1.00 0.00 C ATOM 370 C TYR A 27 -4.589 1.608 -0.485 1.00 0.00 C ATOM 371 O TYR A 27 -4.255 1.202 -1.617 1.00 0.00 O ATOM 372 CB TYR A 27 -3.555 3.745 0.185 1.00 0.00 C ATOM 373 CG TYR A 27 -2.791 4.582 1.189 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.445 5.218 2.229 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.432 4.760 1.076 1.00 0.00 C ATOM 376 CE1 TYR A 27 -2.761 6.006 3.126 1.00 0.00 C ATOM 377 CE2 TYR A 27 -0.738 5.540 1.967 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.407 6.162 2.989 1.00 0.00 C ATOM 379 OH TYR A 27 -0.716 6.948 3.869 1.00 0.00 O ATOM 0 H TYR A 27 -1.904 1.783 -0.655 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.880 2.077 1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.119 3.910 -0.801 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.581 4.110 0.145 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.512 5.094 2.339 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.900 4.276 0.270 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.287 6.497 3.931 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.330 5.663 1.863 1.00 0.00 H new ATOM 0 HH TYR A 27 0.234 6.950 3.630 1.00 0.00 H new ATOM 389 N LYS A 28 -5.789 1.536 -0.032 1.00 0.00 N ATOM 390 CA LYS A 28 -6.866 1.028 -0.790 1.00 0.00 C ATOM 391 C LYS A 28 -7.983 2.035 -0.693 1.00 0.00 C ATOM 392 O LYS A 28 -8.442 2.342 0.411 1.00 0.00 O ATOM 393 CB LYS A 28 -7.331 -0.318 -0.247 1.00 0.00 C ATOM 394 CG LYS A 28 -8.381 -0.974 -1.115 1.00 0.00 C ATOM 395 CD LYS A 28 -8.917 -2.243 -0.485 1.00 0.00 C ATOM 396 CE LYS A 28 -9.860 -2.960 -1.433 1.00 0.00 C ATOM 397 NZ LYS A 28 -10.942 -2.082 -1.911 1.00 0.00 N ATOM 0 H LYS A 28 -6.053 1.839 0.906 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.560 0.871 -1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.473 -0.984 -0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.732 -0.180 0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.202 -0.277 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.954 -1.205 -2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.089 -2.901 -0.222 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.439 -2.002 0.441 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.297 -3.337 -2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.292 -3.824 -0.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.661 -2.652 -2.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.378 -1.596 -1.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.552 -1.377 -2.569 1.00 0.00 H new ATOM 411 N ASN A 29 -8.327 2.631 -1.826 1.00 0.00 N ATOM 412 CA ASN A 29 -9.436 3.604 -1.932 1.00 0.00 C ATOM 413 C ASN A 29 -9.082 4.897 -1.171 1.00 0.00 C ATOM 414 O ASN A 29 -9.934 5.702 -0.822 1.00 0.00 O ATOM 415 CB ASN A 29 -10.755 2.949 -1.422 1.00 0.00 C ATOM 416 CG ASN A 29 -12.026 3.711 -1.760 1.00 0.00 C ATOM 417 OD1 ASN A 29 -12.531 4.516 -0.974 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.561 3.448 -2.926 1.00 0.00 N ATOM 0 H ASN A 29 -7.849 2.460 -2.711 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.591 3.883 -2.974 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.829 1.945 -1.841 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.693 2.839 -0.339 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.423 3.915 -3.209 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.116 2.776 -3.551 1.00 0.00 H new