USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 Single : A 7 THR OG1 : rot 100:sc= 1.18 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.057 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0146 K(o=-0.015,f=-0.98) USER MOD Single : A 25 SER OG : rot 93:sc= 1.17 USER MOD Single : A 29 ASN : amide:sc= -0.0331 X(o=-0.033,f=-0.23) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 36:sc= 1.27 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 40 N ILE A 4 5.773 1.828 7.808 1.00 1.00 N ATOM 41 CA ILE A 4 4.987 1.421 6.655 1.00 1.00 C ATOM 42 C ILE A 4 5.776 1.954 5.461 1.00 1.00 C ATOM 43 O ILE A 4 5.790 3.169 5.237 1.00 1.00 O ATOM 44 CB ILE A 4 3.544 1.985 6.698 1.00 1.00 C ATOM 45 CG1 ILE A 4 2.791 1.556 7.970 1.00 1.00 C ATOM 46 CG2 ILE A 4 2.774 1.512 5.453 1.00 1.00 C ATOM 47 CD1 ILE A 4 1.404 2.178 8.132 1.00 1.00 C ATOM 0 HA ILE A 4 4.850 0.341 6.612 1.00 1.00 H new ATOM 0 HB ILE A 4 3.611 3.073 6.710 1.00 1.00 H new ATOM 0 HG12 ILE A 4 2.689 0.471 7.967 1.00 1.00 H new ATOM 0 HG13 ILE A 4 3.395 1.817 8.839 1.00 1.00 H new ATOM 0 HG21 ILE A 4 1.759 1.907 5.481 1.00 1.00 H new ATOM 0 HG22 ILE A 4 3.278 1.870 4.555 1.00 1.00 H new ATOM 0 HG23 ILE A 4 2.739 0.423 5.439 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.950 1.818 9.055 1.00 1.00 H new ATOM 0 HD12 ILE A 4 1.494 3.264 8.171 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.778 1.896 7.286 1.00 1.00 H new ATOM 59 N ARG A 5 6.439 1.080 4.709 1.00 1.00 N ATOM 60 CA ARG A 5 7.157 1.421 3.484 1.00 1.00 C ATOM 61 C ARG A 5 6.799 0.437 2.386 1.00 1.00 C ATOM 62 O ARG A 5 6.514 -0.723 2.687 1.00 1.00 O ATOM 63 CB ARG A 5 8.671 1.432 3.727 1.00 1.00 C ATOM 64 CG ARG A 5 9.065 2.561 4.679 1.00 1.00 C ATOM 65 CD ARG A 5 10.573 2.824 4.648 1.00 1.00 C ATOM 66 NE ARG A 5 10.943 3.825 5.657 1.00 1.00 N ATOM 67 CZ ARG A 5 10.597 5.118 5.676 1.00 1.00 C ATOM 68 NH1 ARG A 5 9.991 5.683 4.637 1.00 1.00 N ATOM 69 NH2 ARG A 5 10.872 5.831 6.753 1.00 1.00 N ATOM 0 H ARG A 5 6.493 0.088 4.941 1.00 1.00 H new ATOM 0 HA ARG A 5 6.860 2.422 3.171 1.00 1.00 H new ATOM 0 HB2 ARG A 5 8.983 0.474 4.144 1.00 1.00 H new ATOM 0 HB3 ARG A 5 9.194 1.552 2.778 1.00 1.00 H new ATOM 0 HG2 ARG A 5 8.531 3.471 4.406 1.00 1.00 H new ATOM 0 HG3 ARG A 5 8.761 2.305 5.694 1.00 1.00 H new ATOM 0 HD2 ARG A 5 11.114 1.896 4.833 1.00 1.00 H new ATOM 0 HD3 ARG A 5 10.867 3.172 3.658 1.00 1.00 H new ATOM 0 HE ARG A 5 11.527 3.500 6.427 1.00 1.00 H new ATOM 0 HH11 ARG A 5 9.782 5.130 3.806 1.00 1.00 H new ATOM 0 HH12 ARG A 5 9.735 6.670 4.671 1.00 1.00 H new ATOM 0 HH21 ARG A 5 11.339 5.395 7.548 1.00 1.00 H new ATOM 0 HH22 ARG A 5 10.618 6.818 6.790 1.00 1.00 H new ATOM 83 N CYS A 6 6.825 0.895 1.132 1.00 1.00 N ATOM 84 CA CYS A 6 6.589 0.034 -0.019 1.00 1.00 C ATOM 85 C CYS A 6 7.917 -0.195 -0.732 1.00 1.00 C ATOM 86 O CYS A 6 8.578 0.762 -1.128 1.00 1.00 O ATOM 87 CB CYS A 6 5.544 0.644 -0.970 1.00 1.00 C ATOM 88 SG CYS A 6 5.867 2.285 -1.667 1.00 1.00 S ATOM 0 H CYS A 6 7.010 1.869 0.891 1.00 1.00 H new ATOM 0 HA CYS A 6 6.185 -0.921 0.318 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.407 -0.048 -1.801 1.00 1.00 H new ATOM 0 HB3 CYS A 6 4.596 0.691 -0.435 1.00 1.00 H new ATOM 93 N THR A 7 8.316 -1.445 -0.951 1.00 1.00 N ATOM 94 CA THR A 7 9.501 -1.761 -1.754 1.00 1.00 C ATOM 95 C THR A 7 9.287 -1.495 -3.258 1.00 1.00 C ATOM 96 O THR A 7 10.231 -1.634 -4.037 1.00 1.00 O ATOM 97 CB THR A 7 10.003 -3.200 -1.477 1.00 1.00 C ATOM 98 OG1 THR A 7 9.197 -3.906 -0.549 1.00 1.00 O ATOM 99 CG2 THR A 7 11.403 -3.155 -0.863 1.00 1.00 C ATOM 0 H THR A 7 7.833 -2.264 -0.581 1.00 1.00 H new ATOM 0 HA THR A 7 10.289 -1.077 -1.440 1.00 1.00 H new ATOM 0 HB THR A 7 9.978 -3.706 -2.442 1.00 1.00 H new ATOM 0 HG1 THR A 7 8.591 -4.506 -1.032 1.00 1.00 H new ATOM 0 HG21 THR A 7 11.749 -4.171 -0.671 1.00 1.00 H new ATOM 0 HG22 THR A 7 12.088 -2.663 -1.554 1.00 1.00 H new ATOM 0 HG23 THR A 7 11.372 -2.599 0.074 1.00 1.00 H new ATOM 107 N GLY A 8 8.084 -1.097 -3.688 1.00 1.00 N ATOM 108 CA GLY A 8 7.755 -0.795 -5.071 1.00 1.00 C ATOM 109 C GLY A 8 6.296 -0.387 -5.218 1.00 1.00 C ATOM 110 O GLY A 8 5.548 -0.408 -4.245 1.00 1.00 O ATOM 0 H GLY A 8 7.293 -0.975 -3.056 1.00 1.00 H new ATOM 0 HA2 GLY A 8 8.397 0.008 -5.432 1.00 1.00 H new ATOM 0 HA3 GLY A 8 7.955 -1.667 -5.693 1.00 1.00 H new ATOM 114 N THR A 9 5.879 -0.028 -6.429 1.00 1.00 N ATOM 115 CA THR A 9 4.563 0.535 -6.720 1.00 1.00 C ATOM 116 C THR A 9 3.420 -0.348 -6.214 1.00 1.00 C ATOM 117 O THR A 9 2.533 0.133 -5.505 1.00 1.00 O ATOM 118 CB THR A 9 4.408 0.777 -8.235 1.00 1.00 C ATOM 119 OG1 THR A 9 5.640 1.080 -8.855 1.00 1.00 O ATOM 120 CG2 THR A 9 3.417 1.907 -8.508 1.00 1.00 C ATOM 0 H THR A 9 6.464 -0.123 -7.259 1.00 1.00 H new ATOM 0 HA THR A 9 4.500 1.484 -6.187 1.00 1.00 H new ATOM 0 HB THR A 9 4.030 -0.153 -8.660 1.00 1.00 H new ATOM 0 HG1 THR A 9 5.497 1.224 -9.814 1.00 1.00 H new ATOM 0 HG21 THR A 9 3.325 2.058 -9.584 1.00 1.00 H new ATOM 0 HG22 THR A 9 2.443 1.645 -8.094 1.00 1.00 H new ATOM 0 HG23 THR A 9 3.774 2.825 -8.042 1.00 1.00 H new ATOM 128 N LYS A 10 3.404 -1.611 -6.645 1.00 1.00 N ATOM 129 CA LYS A 10 2.360 -2.582 -6.328 1.00 1.00 C ATOM 130 C LYS A 10 2.666 -3.399 -5.073 1.00 1.00 C ATOM 131 O LYS A 10 1.932 -4.327 -4.749 1.00 1.00 O ATOM 132 CB LYS A 10 2.046 -3.426 -7.572 1.00 1.00 C ATOM 133 CG LYS A 10 3.178 -4.379 -7.985 1.00 1.00 C ATOM 134 CD LYS A 10 3.250 -4.588 -9.503 1.00 1.00 C ATOM 135 CE LYS A 10 1.945 -5.100 -10.126 1.00 1.00 C ATOM 136 NZ LYS A 10 2.076 -5.199 -11.594 1.00 1.00 N ATOM 0 H LYS A 10 4.138 -1.995 -7.240 1.00 1.00 H new ATOM 0 HA LYS A 10 1.449 -2.045 -6.064 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.145 -4.009 -7.384 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.826 -2.758 -8.405 1.00 1.00 H new ATOM 0 HG2 LYS A 10 4.129 -3.982 -7.631 1.00 1.00 H new ATOM 0 HG3 LYS A 10 3.033 -5.342 -7.496 1.00 1.00 H new ATOM 0 HD2 LYS A 10 3.521 -3.644 -9.977 1.00 1.00 H new ATOM 0 HD3 LYS A 10 4.048 -5.296 -9.724 1.00 1.00 H new ATOM 0 HE2 LYS A 10 1.696 -6.076 -9.711 1.00 1.00 H new ATOM 0 HE3 LYS A 10 1.126 -4.427 -9.873 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 1.184 -5.547 -11.999 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 2.292 -4.261 -11.987 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 2.844 -5.859 -11.830 1.00 1.00 H new ATOM 150 N ASP A 11 3.754 -3.085 -4.378 1.00 1.00 N ATOM 151 CA ASP A 11 4.287 -3.832 -3.244 1.00 1.00 C ATOM 152 C ASP A 11 3.237 -3.975 -2.141 1.00 1.00 C ATOM 153 O ASP A 11 2.749 -5.074 -1.877 1.00 1.00 O ATOM 154 CB ASP A 11 5.523 -3.076 -2.775 1.00 1.00 C ATOM 155 CG ASP A 11 6.308 -3.797 -1.706 1.00 1.00 C ATOM 156 OD1 ASP A 11 7.142 -4.654 -2.076 1.00 1.00 O ATOM 157 OD2 ASP A 11 6.242 -3.388 -0.535 1.00 1.00 O ATOM 0 H ASP A 11 4.315 -2.263 -4.601 1.00 1.00 H new ATOM 0 HA ASP A 11 4.554 -4.851 -3.524 1.00 1.00 H new ATOM 0 HB2 ASP A 11 6.173 -2.895 -3.631 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.219 -2.101 -2.394 1.00 1.00 H new ATOM 162 N CYS A 12 2.793 -2.844 -1.590 1.00 1.00 N ATOM 163 CA CYS A 12 1.780 -2.758 -0.543 1.00 1.00 C ATOM 164 C CYS A 12 0.352 -3.072 -1.028 1.00 1.00 C ATOM 165 O CYS A 12 -0.613 -2.757 -0.323 1.00 1.00 O ATOM 166 CB CYS A 12 1.872 -1.377 0.123 1.00 1.00 C ATOM 167 SG CYS A 12 2.727 -1.392 1.718 1.00 1.00 S ATOM 0 H CYS A 12 3.144 -1.929 -1.873 1.00 1.00 H new ATOM 0 HA CYS A 12 1.992 -3.537 0.190 1.00 1.00 H new ATOM 0 HB2 CYS A 12 2.389 -0.693 -0.550 1.00 1.00 H new ATOM 0 HB3 CYS A 12 0.865 -0.984 0.264 1.00 1.00 H new ATOM 172 N TYR A 13 0.160 -3.652 -2.219 1.00 1.00 N ATOM 173 CA TYR A 13 -1.167 -4.097 -2.643 1.00 1.00 C ATOM 174 C TYR A 13 -1.671 -5.179 -1.695 1.00 1.00 C ATOM 175 O TYR A 13 -2.831 -5.129 -1.303 1.00 1.00 O ATOM 176 CB TYR A 13 -1.166 -4.633 -4.082 1.00 1.00 C ATOM 177 CG TYR A 13 -1.187 -3.611 -5.207 1.00 1.00 C ATOM 178 CD1 TYR A 13 -0.882 -2.250 -4.996 1.00 1.00 C ATOM 179 CD2 TYR A 13 -1.553 -4.046 -6.495 1.00 1.00 C ATOM 180 CE1 TYR A 13 -0.973 -1.329 -6.052 1.00 1.00 C ATOM 181 CE2 TYR A 13 -1.602 -3.142 -7.567 1.00 1.00 C ATOM 182 CZ TYR A 13 -1.320 -1.779 -7.344 1.00 1.00 C ATOM 183 OH TYR A 13 -1.356 -0.907 -8.382 1.00 1.00 O ATOM 0 H TYR A 13 0.901 -3.822 -2.899 1.00 1.00 H new ATOM 0 HA TYR A 13 -1.829 -3.232 -2.614 1.00 1.00 H new ATOM 0 HB2 TYR A 13 -0.281 -5.256 -4.209 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -2.033 -5.283 -4.200 1.00 1.00 H new ATOM 0 HD1 TYR A 13 -0.577 -1.914 -4.016 1.00 1.00 H new ATOM 0 HD2 TYR A 13 -1.798 -5.085 -6.659 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -0.778 -0.281 -5.876 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -1.855 -3.489 -8.558 1.00 1.00 H new ATOM 0 HH TYR A 13 -1.612 -1.382 -9.200 1.00 1.00 H new ATOM 193 N ILE A 14 -0.817 -6.136 -1.324 1.00 1.00 N ATOM 194 CA ILE A 14 -1.174 -7.286 -0.497 1.00 1.00 C ATOM 195 C ILE A 14 -1.747 -6.824 0.860 1.00 1.00 C ATOM 196 O ILE A 14 -2.913 -7.132 1.136 1.00 1.00 O ATOM 197 CB ILE A 14 0.017 -8.276 -0.401 1.00 1.00 C ATOM 198 CG1 ILE A 14 0.415 -8.772 -1.814 1.00 1.00 C ATOM 199 CG2 ILE A 14 -0.341 -9.466 0.511 1.00 1.00 C ATOM 200 CD1 ILE A 14 1.697 -9.611 -1.847 1.00 1.00 C ATOM 0 H ILE A 14 0.165 -6.130 -1.598 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.979 -7.850 -0.968 1.00 1.00 H new ATOM 0 HB ILE A 14 0.869 -7.755 0.037 1.00 1.00 H new ATOM 0 HG12 ILE A 14 -0.404 -9.364 -2.223 1.00 1.00 H new ATOM 0 HG13 ILE A 14 0.542 -7.909 -2.467 1.00 1.00 H new ATOM 0 HG21 ILE A 14 0.506 -10.150 0.566 1.00 1.00 H new ATOM 0 HG22 ILE A 14 -0.578 -9.100 1.510 1.00 1.00 H new ATOM 0 HG23 ILE A 14 -1.205 -9.991 0.102 1.00 1.00 H new ATOM 0 HD11 ILE A 14 1.905 -9.918 -2.872 1.00 1.00 H new ATOM 0 HD12 ILE A 14 2.530 -9.018 -1.470 1.00 1.00 H new ATOM 0 HD13 ILE A 14 1.569 -10.495 -1.222 1.00 1.00 H new ATOM 212 N PRO A 15 -1.005 -6.078 1.709 1.00 1.00 N ATOM 213 CA PRO A 15 -1.525 -5.676 3.006 1.00 1.00 C ATOM 214 C PRO A 15 -2.755 -4.790 2.856 1.00 1.00 C ATOM 215 O PRO A 15 -3.707 -4.994 3.594 1.00 1.00 O ATOM 216 CB PRO A 15 -0.385 -4.976 3.746 1.00 1.00 C ATOM 217 CG PRO A 15 0.521 -4.499 2.618 1.00 1.00 C ATOM 218 CD PRO A 15 0.372 -5.618 1.586 1.00 1.00 C ATOM 0 HA PRO A 15 -1.860 -6.540 3.580 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -0.748 -4.144 4.350 1.00 1.00 H new ATOM 0 HB3 PRO A 15 0.135 -5.656 4.420 1.00 1.00 H new ATOM 0 HG2 PRO A 15 0.203 -3.535 2.221 1.00 1.00 H new ATOM 0 HG3 PRO A 15 1.554 -4.384 2.947 1.00 1.00 H new ATOM 0 HD2 PRO A 15 0.576 -5.253 0.579 1.00 1.00 H new ATOM 0 HD3 PRO A 15 1.075 -6.428 1.780 1.00 1.00 H new ATOM 226 N CYS A 16 -2.803 -3.855 1.901 1.00 1.00 N ATOM 227 CA CYS A 16 -4.010 -3.054 1.716 1.00 1.00 C ATOM 228 C CYS A 16 -5.209 -3.921 1.338 1.00 1.00 C ATOM 229 O CYS A 16 -6.270 -3.756 1.934 1.00 1.00 O ATOM 230 CB CYS A 16 -3.780 -1.960 0.683 1.00 1.00 C ATOM 231 SG CYS A 16 -2.695 -0.631 1.268 1.00 1.00 S ATOM 0 H CYS A 16 -2.039 -3.640 1.260 1.00 1.00 H new ATOM 0 HA CYS A 16 -4.240 -2.580 2.670 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.348 -2.403 -0.214 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.741 -1.534 0.396 1.00 1.00 H new ATOM 236 N ARG A 17 -5.053 -4.861 0.402 1.00 1.00 N ATOM 237 CA ARG A 17 -6.087 -5.836 0.066 1.00 1.00 C ATOM 238 C ARG A 17 -6.472 -6.593 1.330 1.00 1.00 C ATOM 239 O ARG A 17 -7.661 -6.739 1.589 1.00 1.00 O ATOM 240 CB ARG A 17 -5.578 -6.744 -1.072 1.00 1.00 C ATOM 241 CG ARG A 17 -6.611 -7.617 -1.805 1.00 1.00 C ATOM 242 CD ARG A 17 -6.979 -8.933 -1.107 1.00 1.00 C ATOM 243 NE ARG A 17 -8.176 -8.821 -0.264 1.00 1.00 N ATOM 244 CZ ARG A 17 -8.786 -9.839 0.355 1.00 1.00 C ATOM 245 NH1 ARG A 17 -8.255 -11.058 0.342 1.00 1.00 N ATOM 246 NH2 ARG A 17 -9.941 -9.635 0.975 1.00 1.00 N ATOM 0 H ARG A 17 -4.199 -4.965 -0.146 1.00 1.00 H new ATOM 0 HA ARG A 17 -6.992 -5.354 -0.305 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -5.088 -6.112 -1.812 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.814 -7.403 -0.659 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -7.521 -7.033 -1.944 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -6.226 -7.848 -2.798 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -7.143 -9.704 -1.860 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -6.139 -9.260 -0.494 1.00 1.00 H new ATOM 0 HE ARG A 17 -8.576 -7.891 -0.140 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -7.374 -11.225 -0.143 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -8.729 -11.826 0.817 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -10.361 -8.705 0.979 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -10.409 -10.408 1.448 1.00 1.00 H new ATOM 260 N TYR A 18 -5.516 -7.036 2.148 1.00 1.00 N ATOM 261 CA TYR A 18 -5.860 -7.761 3.365 1.00 1.00 C ATOM 262 C TYR A 18 -6.629 -6.895 4.384 1.00 1.00 C ATOM 263 O TYR A 18 -7.623 -7.343 4.954 1.00 1.00 O ATOM 264 CB TYR A 18 -4.602 -8.383 3.989 1.00 1.00 C ATOM 265 CG TYR A 18 -4.896 -9.723 4.630 1.00 1.00 C ATOM 266 CD1 TYR A 18 -5.420 -9.794 5.933 1.00 1.00 C ATOM 267 CD2 TYR A 18 -4.697 -10.904 3.891 1.00 1.00 C ATOM 268 CE1 TYR A 18 -5.749 -11.040 6.496 1.00 1.00 C ATOM 269 CE2 TYR A 18 -5.029 -12.151 4.444 1.00 1.00 C ATOM 270 CZ TYR A 18 -5.564 -12.226 5.750 1.00 1.00 C ATOM 271 OH TYR A 18 -5.932 -13.422 6.286 1.00 1.00 O ATOM 0 H TYR A 18 -4.516 -6.907 1.992 1.00 1.00 H new ATOM 0 HA TYR A 18 -6.542 -8.562 3.081 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -3.839 -8.507 3.221 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -4.194 -7.704 4.737 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -5.570 -8.889 6.503 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -4.287 -10.851 2.893 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -6.144 -11.091 7.500 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -4.875 -13.054 3.871 1.00 1.00 H new ATOM 0 HH TYR A 18 -5.741 -14.140 5.647 1.00 1.00 H new ATOM 281 N ILE A 19 -6.169 -5.670 4.636 1.00 1.00 N ATOM 282 CA ILE A 19 -6.673 -4.763 5.666 1.00 1.00 C ATOM 283 C ILE A 19 -7.997 -4.140 5.220 1.00 1.00 C ATOM 284 O ILE A 19 -9.005 -4.259 5.916 1.00 1.00 O ATOM 285 CB ILE A 19 -5.602 -3.683 5.982 1.00 1.00 C ATOM 286 CG1 ILE A 19 -4.314 -4.303 6.576 1.00 1.00 C ATOM 287 CG2 ILE A 19 -6.137 -2.625 6.969 1.00 1.00 C ATOM 288 CD1 ILE A 19 -3.094 -3.374 6.477 1.00 1.00 C ATOM 0 H ILE A 19 -5.400 -5.265 4.103 1.00 1.00 H new ATOM 0 HA ILE A 19 -6.868 -5.320 6.582 1.00 1.00 H new ATOM 0 HB ILE A 19 -5.365 -3.207 5.030 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -4.488 -4.553 7.623 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -4.095 -5.236 6.057 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -5.360 -1.886 7.167 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -7.007 -2.131 6.536 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -6.422 -3.110 7.903 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -2.225 -3.868 6.911 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -2.896 -3.144 5.430 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -3.295 -2.450 7.020 1.00 1.00 H new ATOM 300 N THR A 20 -8.011 -3.444 4.084 1.00 1.00 N ATOM 301 CA THR A 20 -9.151 -2.670 3.605 1.00 1.00 C ATOM 302 C THR A 20 -10.013 -3.477 2.616 1.00 1.00 C ATOM 303 O THR A 20 -11.080 -3.020 2.202 1.00 1.00 O ATOM 304 CB THR A 20 -8.628 -1.294 3.120 1.00 1.00 C ATOM 305 OG1 THR A 20 -9.450 -0.242 3.585 1.00 1.00 O ATOM 306 CG2 THR A 20 -8.458 -1.135 1.612 1.00 1.00 C ATOM 0 H THR A 20 -7.208 -3.403 3.456 1.00 1.00 H new ATOM 0 HA THR A 20 -9.863 -2.458 4.403 1.00 1.00 H new ATOM 0 HB THR A 20 -7.627 -1.245 3.549 1.00 1.00 H new ATOM 0 HG1 THR A 20 -9.097 0.615 3.266 1.00 1.00 H new ATOM 0 HG21 THR A 20 -8.088 -0.134 1.391 1.00 1.00 H new ATOM 0 HG22 THR A 20 -7.746 -1.874 1.246 1.00 1.00 H new ATOM 0 HG23 THR A 20 -9.419 -1.283 1.120 1.00 1.00 H new ATOM 314 N GLY A 21 -9.617 -4.702 2.269 1.00 1.00 N ATOM 315 CA GLY A 21 -10.415 -5.604 1.457 1.00 1.00 C ATOM 316 C GLY A 21 -10.184 -5.323 -0.021 1.00 1.00 C ATOM 317 O GLY A 21 -9.578 -6.138 -0.723 1.00 1.00 O ATOM 0 H GLY A 21 -8.719 -5.096 2.551 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -10.153 -6.637 1.684 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -11.471 -5.483 1.697 1.00 1.00 H new ATOM 321 N CYS A 22 -10.661 -4.173 -0.494 1.00 1.00 N ATOM 322 CA CYS A 22 -10.403 -3.682 -1.841 1.00 1.00 C ATOM 323 C CYS A 22 -8.907 -3.364 -1.953 1.00 1.00 C ATOM 324 O CYS A 22 -8.353 -2.699 -1.082 1.00 1.00 O ATOM 325 CB CYS A 22 -11.296 -2.467 -2.110 1.00 1.00 C ATOM 326 SG CYS A 22 -13.035 -2.911 -2.352 1.00 1.00 S ATOM 0 H CYS A 22 -11.247 -3.548 0.059 1.00 1.00 H new ATOM 0 HA CYS A 22 -10.645 -4.427 -2.600 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -11.217 -1.772 -1.274 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -10.933 -1.944 -2.995 1.00 1.00 H new ATOM 0 HG CYS A 22 -13.731 -1.835 -2.572 1.00 1.00 H new ATOM 331 N PHE A 23 -8.245 -3.803 -3.025 1.00 1.00 N ATOM 332 CA PHE A 23 -6.787 -3.705 -3.168 1.00 1.00 C ATOM 333 C PHE A 23 -6.202 -2.292 -3.314 1.00 1.00 C ATOM 334 O PHE A 23 -4.979 -2.163 -3.286 1.00 1.00 O ATOM 335 CB PHE A 23 -6.333 -4.575 -4.353 1.00 1.00 C ATOM 336 CG PHE A 23 -6.776 -4.064 -5.713 1.00 1.00 C ATOM 337 CD1 PHE A 23 -6.047 -3.051 -6.370 1.00 1.00 C ATOM 338 CD2 PHE A 23 -7.933 -4.588 -6.318 1.00 1.00 C ATOM 339 CE1 PHE A 23 -6.486 -2.557 -7.611 1.00 1.00 C ATOM 340 CE2 PHE A 23 -8.371 -4.090 -7.556 1.00 1.00 C ATOM 341 CZ PHE A 23 -7.651 -3.073 -8.203 1.00 1.00 C ATOM 0 H PHE A 23 -8.706 -4.239 -3.824 1.00 1.00 H new ATOM 0 HA PHE A 23 -6.394 -4.062 -2.216 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -5.245 -4.644 -4.341 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -6.718 -5.585 -4.215 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -5.150 -2.654 -5.919 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -8.486 -5.376 -5.829 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -5.927 -1.780 -8.110 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -9.264 -4.491 -8.012 1.00 1.00 H new ATOM 0 HZ PHE A 23 -7.992 -2.688 -9.153 1.00 1.00 H new ATOM 351 N ASN A 24 -7.024 -1.253 -3.501 1.00 1.00 N ATOM 352 CA ASN A 24 -6.578 0.112 -3.806 1.00 1.00 C ATOM 353 C ASN A 24 -5.559 0.637 -2.795 1.00 1.00 C ATOM 354 O ASN A 24 -5.905 1.024 -1.669 1.00 1.00 O ATOM 355 CB ASN A 24 -7.758 1.077 -3.958 1.00 1.00 C ATOM 356 CG ASN A 24 -8.573 0.816 -5.218 1.00 1.00 C ATOM 357 OD1 ASN A 24 -8.044 0.386 -6.239 1.00 1.00 O ATOM 358 ND2 ASN A 24 -9.865 1.058 -5.179 1.00 1.00 N ATOM 0 H ASN A 24 -8.039 -1.339 -3.443 1.00 1.00 H new ATOM 0 HA ASN A 24 -6.069 0.057 -4.768 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -8.407 0.991 -3.086 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -7.384 2.101 -3.978 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -10.441 0.889 -6.004 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -10.291 1.415 -4.324 1.00 1.00 H new ATOM 365 N SER A 25 -4.308 0.675 -3.248 1.00 1.00 N ATOM 366 CA SER A 25 -3.106 0.979 -2.503 1.00 1.00 C ATOM 367 C SER A 25 -2.223 1.892 -3.347 1.00 1.00 C ATOM 368 O SER A 25 -2.214 1.798 -4.584 1.00 1.00 O ATOM 369 CB SER A 25 -2.427 -0.367 -2.235 1.00 1.00 C ATOM 370 OG SER A 25 -1.223 -0.266 -1.503 1.00 1.00 O ATOM 0 H SER A 25 -4.101 0.476 -4.227 1.00 1.00 H new ATOM 0 HA SER A 25 -3.307 1.495 -1.564 1.00 1.00 H new ATOM 0 HB2 SER A 25 -3.119 -1.010 -1.690 1.00 1.00 H new ATOM 0 HB3 SER A 25 -2.221 -0.855 -3.188 1.00 1.00 H new ATOM 0 HG SER A 25 -1.412 -0.367 -0.547 1.00 1.00 H new ATOM 376 N ARG A 26 -1.466 2.771 -2.692 1.00 1.00 N ATOM 377 CA ARG A 26 -0.572 3.710 -3.344 1.00 1.00 C ATOM 378 C ARG A 26 0.673 3.929 -2.501 1.00 1.00 C ATOM 379 O ARG A 26 0.615 3.879 -1.270 1.00 1.00 O ATOM 380 CB ARG A 26 -1.293 5.058 -3.550 1.00 1.00 C ATOM 381 CG ARG A 26 -1.103 5.603 -4.971 1.00 1.00 C ATOM 382 CD ARG A 26 -1.146 7.135 -5.000 1.00 1.00 C ATOM 383 NE ARG A 26 0.188 7.706 -4.749 1.00 1.00 N ATOM 384 CZ ARG A 26 0.730 8.757 -5.370 1.00 1.00 C ATOM 385 NH1 ARG A 26 0.002 9.566 -6.138 1.00 1.00 N ATOM 386 NH2 ARG A 26 2.021 8.988 -5.189 1.00 1.00 N ATOM 0 H ARG A 26 -1.461 2.847 -1.675 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.279 3.298 -4.310 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.357 4.934 -3.349 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -0.915 5.784 -2.830 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -0.149 5.258 -5.369 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -1.882 5.205 -5.621 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.514 7.474 -5.969 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.848 7.497 -4.248 1.00 1.00 H new ATOM 0 HE ARG A 26 0.754 7.255 -4.030 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -0.995 9.390 -6.263 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.441 10.362 -6.601 1.00 1.00 H new ATOM 0 HH21 ARG A 26 2.570 8.372 -4.590 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.466 9.782 -5.649 1.00 1.00 H new ATOM 400 N CYS A 27 1.777 4.209 -3.183 1.00 1.00 N ATOM 401 CA CYS A 27 3.039 4.609 -2.594 1.00 1.00 C ATOM 402 C CYS A 27 3.103 6.129 -2.639 1.00 1.00 C ATOM 403 O CYS A 27 2.732 6.737 -3.651 1.00 1.00 O ATOM 404 CB CYS A 27 4.207 4.094 -3.434 1.00 1.00 C ATOM 405 SG CYS A 27 4.596 2.347 -3.257 1.00 1.00 S ATOM 0 H CYS A 27 1.814 4.160 -4.201 1.00 1.00 H new ATOM 0 HA CYS A 27 3.105 4.213 -1.581 1.00 1.00 H new ATOM 0 HB2 CYS A 27 3.989 4.293 -4.483 1.00 1.00 H new ATOM 0 HB3 CYS A 27 5.095 4.671 -3.178 1.00 1.00 H new ATOM 410 N ILE A 28 3.494 6.759 -1.542 1.00 1.00 N ATOM 411 CA ILE A 28 3.759 8.185 -1.477 1.00 1.00 C ATOM 412 C ILE A 28 4.972 8.339 -0.562 1.00 1.00 C ATOM 413 O ILE A 28 4.966 7.810 0.550 1.00 1.00 O ATOM 414 CB ILE A 28 2.508 8.995 -1.080 1.00 1.00 C ATOM 415 CG1 ILE A 28 2.840 10.490 -0.914 1.00 1.00 C ATOM 416 CG2 ILE A 28 1.807 8.457 0.178 1.00 1.00 C ATOM 417 CD1 ILE A 28 3.249 11.193 -2.213 1.00 1.00 C ATOM 0 H ILE A 28 3.639 6.281 -0.653 1.00 1.00 H new ATOM 0 HA ILE A 28 3.998 8.612 -2.451 1.00 1.00 H new ATOM 0 HB ILE A 28 1.805 8.877 -1.904 1.00 1.00 H new ATOM 0 HG12 ILE A 28 1.971 10.999 -0.497 1.00 1.00 H new ATOM 0 HG13 ILE A 28 3.648 10.593 -0.189 1.00 1.00 H new ATOM 0 HG21 ILE A 28 0.936 9.073 0.401 1.00 1.00 H new ATOM 0 HG22 ILE A 28 1.490 7.428 0.006 1.00 1.00 H new ATOM 0 HG23 ILE A 28 2.498 8.488 1.021 1.00 1.00 H new ATOM 0 HD11 ILE A 28 3.465 12.241 -2.007 1.00 1.00 H new ATOM 0 HD12 ILE A 28 4.138 10.713 -2.622 1.00 1.00 H new ATOM 0 HD13 ILE A 28 2.435 11.126 -2.935 1.00 1.00 H new ATOM 429 N ASN A 29 6.017 9.031 -1.030 1.00 1.00 N ATOM 430 CA ASN A 29 7.272 9.245 -0.300 1.00 1.00 C ATOM 431 C ASN A 29 7.708 7.961 0.410 1.00 1.00 C ATOM 432 O ASN A 29 7.780 7.903 1.637 1.00 1.00 O ATOM 433 CB ASN A 29 7.147 10.452 0.653 1.00 1.00 C ATOM 434 CG ASN A 29 7.338 11.757 -0.089 1.00 1.00 C ATOM 435 OD1 ASN A 29 8.374 11.942 -0.719 1.00 1.00 O ATOM 436 ND2 ASN A 29 6.376 12.662 -0.073 1.00 1.00 N ATOM 0 H ASN A 29 6.013 9.469 -1.951 1.00 1.00 H new ATOM 0 HA ASN A 29 8.063 9.491 -1.009 1.00 1.00 H new ATOM 0 HB2 ASN A 29 6.167 10.442 1.130 1.00 1.00 H new ATOM 0 HB3 ASN A 29 7.889 10.370 1.447 1.00 1.00 H new ATOM 0 HD21 ASN A 29 6.487 13.534 -0.591 1.00 1.00 H new ATOM 0 HD22 ASN A 29 5.522 12.489 0.457 1.00 1.00 H new ATOM 443 N LYS A 30 7.920 6.902 -0.377 1.00 1.00 N ATOM 444 CA LYS A 30 8.251 5.534 0.026 1.00 1.00 C ATOM 445 C LYS A 30 7.249 4.831 0.955 1.00 1.00 C ATOM 446 O LYS A 30 7.405 3.626 1.178 1.00 1.00 O ATOM 447 CB LYS A 30 9.694 5.484 0.580 1.00 1.00 C ATOM 448 CG LYS A 30 10.651 4.666 -0.298 1.00 1.00 C ATOM 449 CD LYS A 30 10.220 3.197 -0.382 1.00 1.00 C ATOM 450 CE LYS A 30 11.283 2.303 -1.017 1.00 1.00 C ATOM 451 NZ LYS A 30 12.363 1.977 -0.071 1.00 1.00 N ATOM 0 H LYS A 30 7.860 6.987 -1.392 1.00 1.00 H new ATOM 0 HA LYS A 30 8.178 4.943 -0.887 1.00 1.00 H new ATOM 0 HB2 LYS A 30 10.076 6.501 0.673 1.00 1.00 H new ATOM 0 HB3 LYS A 30 9.677 5.057 1.583 1.00 1.00 H new ATOM 0 HG2 LYS A 30 10.683 5.095 -1.300 1.00 1.00 H new ATOM 0 HG3 LYS A 30 11.661 4.727 0.108 1.00 1.00 H new ATOM 0 HD2 LYS A 30 9.996 2.831 0.620 1.00 1.00 H new ATOM 0 HD3 LYS A 30 9.299 3.126 -0.961 1.00 1.00 H new ATOM 0 HE2 LYS A 30 10.819 1.382 -1.370 1.00 1.00 H new ATOM 0 HE3 LYS A 30 11.703 2.803 -1.890 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 13.064 1.369 -0.541 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 12.823 2.854 0.247 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 11.966 1.477 0.750 1.00 1.00 H new ATOM 465 N SER A 31 6.223 5.508 1.469 1.00 1.00 N ATOM 466 CA SER A 31 5.289 4.948 2.430 1.00 1.00 C ATOM 467 C SER A 31 4.034 4.504 1.687 1.00 1.00 C ATOM 468 O SER A 31 3.713 5.018 0.613 1.00 1.00 O ATOM 469 CB SER A 31 5.007 5.989 3.520 1.00 1.00 C ATOM 470 OG SER A 31 4.427 5.388 4.665 1.00 1.00 O ATOM 0 H SER A 31 6.019 6.476 1.222 1.00 1.00 H new ATOM 0 HA SER A 31 5.702 4.070 2.927 1.00 1.00 H new ATOM 0 HB2 SER A 31 5.935 6.488 3.799 1.00 1.00 H new ATOM 0 HB3 SER A 31 4.338 6.756 3.130 1.00 1.00 H new ATOM 0 HG SER A 31 4.820 4.501 4.803 1.00 1.00 H new ATOM 476 N CYS A 32 3.341 3.514 2.246 1.00 1.00 N ATOM 477 CA CYS A 32 2.117 2.987 1.668 1.00 1.00 C ATOM 478 C CYS A 32 0.919 3.740 2.218 1.00 1.00 C ATOM 479 O CYS A 32 0.923 4.153 3.381 1.00 1.00 O ATOM 480 CB CYS A 32 1.933 1.508 2.024 1.00 1.00 C ATOM 481 SG CYS A 32 3.421 0.503 1.864 1.00 1.00 S ATOM 0 H CYS A 32 3.617 3.057 3.115 1.00 1.00 H new ATOM 0 HA CYS A 32 2.190 3.103 0.587 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.572 1.438 3.050 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.157 1.088 1.384 1.00 1.00 H new ATOM 486 N LYS A 33 -0.129 3.846 1.409 1.00 1.00 N ATOM 487 CA LYS A 33 -1.426 4.382 1.786 1.00 1.00 C ATOM 488 C LYS A 33 -2.440 3.480 1.105 1.00 1.00 C ATOM 489 O LYS A 33 -2.316 3.224 -0.094 1.00 1.00 O ATOM 490 CB LYS A 33 -1.592 5.834 1.316 1.00 1.00 C ATOM 491 CG LYS A 33 -0.675 6.857 2.003 1.00 1.00 C ATOM 492 CD LYS A 33 -0.976 7.037 3.494 1.00 1.00 C ATOM 493 CE LYS A 33 -0.125 8.174 4.062 1.00 1.00 C ATOM 494 NZ LYS A 33 -0.398 8.410 5.493 1.00 1.00 N ATOM 0 H LYS A 33 -0.094 3.548 0.434 1.00 1.00 H new ATOM 0 HA LYS A 33 -1.551 4.400 2.869 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -1.412 5.873 0.242 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -2.628 6.134 1.477 1.00 1.00 H new ATOM 0 HG2 LYS A 33 0.362 6.542 1.884 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -0.775 7.819 1.501 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -2.034 7.257 3.637 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -0.767 6.111 4.031 1.00 1.00 H new ATOM 0 HE2 LYS A 33 0.931 7.937 3.929 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -0.320 9.088 3.501 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 0.200 9.188 5.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -1.399 8.661 5.619 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -0.187 7.547 6.034 1.00 1.00 H new ATOM 508 N CYS A 34 -3.435 3.006 1.844 1.00 1.00 N ATOM 509 CA CYS A 34 -4.544 2.258 1.278 1.00 1.00 C ATOM 510 C CYS A 34 -5.677 3.263 1.123 1.00 1.00 C ATOM 511 O CYS A 34 -5.808 4.165 1.956 1.00 1.00 O ATOM 512 CB CYS A 34 -4.978 1.133 2.226 1.00 1.00 C ATOM 513 SG CYS A 34 -3.653 0.097 2.904 1.00 1.00 S ATOM 0 H CYS A 34 -3.493 3.131 2.855 1.00 1.00 H new ATOM 0 HA CYS A 34 -4.268 1.796 0.330 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -5.524 1.578 3.058 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -5.678 0.489 1.694 1.00 1.00 H new ATOM 518 N TYR A 35 -6.492 3.115 0.080 1.00 1.00 N ATOM 519 CA TYR A 35 -7.644 3.993 -0.129 1.00 1.00 C ATOM 520 C TYR A 35 -8.941 3.219 -0.370 1.00 1.00 C ATOM 521 O TYR A 35 -10.018 3.823 -0.349 1.00 1.00 O ATOM 522 CB TYR A 35 -7.336 4.988 -1.252 1.00 1.00 C ATOM 523 CG TYR A 35 -6.230 5.972 -0.906 1.00 1.00 C ATOM 524 CD1 TYR A 35 -6.447 6.944 0.091 1.00 1.00 C ATOM 525 CD2 TYR A 35 -4.981 5.910 -1.554 1.00 1.00 C ATOM 526 CE1 TYR A 35 -5.426 7.837 0.457 1.00 1.00 C ATOM 527 CE2 TYR A 35 -3.956 6.808 -1.200 1.00 1.00 C ATOM 528 CZ TYR A 35 -4.172 7.772 -0.187 1.00 1.00 C ATOM 529 OH TYR A 35 -3.160 8.611 0.175 1.00 1.00 O ATOM 0 H TYR A 35 -6.377 2.396 -0.634 1.00 1.00 H new ATOM 0 HA TYR A 35 -7.816 4.554 0.790 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -7.052 4.436 -2.148 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -8.243 5.543 -1.493 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -7.409 7.003 0.579 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -4.809 5.172 -2.324 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -5.600 8.571 1.229 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -3.002 6.761 -1.703 1.00 1.00 H new ATOM 0 HH TYR A 35 -2.369 8.425 -0.373 1.00 1.00 H new