USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 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 2 THR OG1 : rot -19:sc= 0.399 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.627 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0129 (180deg=-0.169) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 19:sc= 0.0286 USER MOD Single : A 17 THR OG1 : rot -122:sc= 1.55 USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= 1.25 (180deg=1.13) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.409 K(o=-0.41,f=-4.2!) USER MOD Single : A 26 TYR OH : rot 30:sc= 0.491 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 -0.178 -0.724 7.574 1.00 1.13 N ATOM 11 CA THR A 2 -0.463 -0.602 6.153 1.00 0.62 C ATOM 12 C THR A 2 0.679 -1.148 5.292 1.00 0.47 C ATOM 13 O THR A 2 0.837 -0.768 4.133 1.00 0.51 O ATOM 14 CB THR A 2 -0.761 0.862 5.774 1.00 0.67 C ATOM 15 OG1 THR A 2 0.109 1.743 6.498 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.211 1.216 6.071 1.00 1.00 C ATOM 0 HA THR A 2 -1.349 -1.205 5.953 1.00 0.62 H new ATOM 0 HB THR A 2 -0.588 0.978 4.704 1.00 0.67 H new ATOM 0 HG1 THR A 2 0.473 1.275 7.278 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.396 2.254 5.795 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.870 0.565 5.496 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.407 1.083 7.135 1.00 1.00 H new ATOM 24 N THR A 3 1.470 -2.046 5.862 1.00 0.58 N ATOM 25 CA THR A 3 2.528 -2.711 5.117 1.00 0.55 C ATOM 26 C THR A 3 1.927 -3.786 4.215 1.00 0.43 C ATOM 27 O THR A 3 1.307 -4.735 4.694 1.00 0.53 O ATOM 28 CB THR A 3 3.558 -3.347 6.070 1.00 0.70 C ATOM 29 OG1 THR A 3 3.981 -2.377 7.039 1.00 1.12 O ATOM 30 CG2 THR A 3 4.767 -3.860 5.304 1.00 0.98 C ATOM 0 H THR A 3 1.399 -2.331 6.839 1.00 0.58 H new ATOM 0 HA THR A 3 3.039 -1.966 4.507 1.00 0.55 H new ATOM 0 HB THR A 3 3.085 -4.191 6.572 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.635 -2.784 7.645 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.478 -4.304 6.001 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.448 -4.612 4.583 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.243 -3.032 4.778 1.00 0.98 H new ATOM 38 N CYS A 4 2.099 -3.631 2.913 1.00 0.39 N ATOM 39 CA CYS A 4 1.451 -4.514 1.957 1.00 0.45 C ATOM 40 C CYS A 4 2.463 -5.218 1.063 1.00 0.38 C ATOM 41 O CYS A 4 3.090 -4.602 0.207 1.00 0.51 O ATOM 42 CB CYS A 4 0.463 -3.716 1.107 1.00 0.73 C ATOM 43 SG CYS A 4 -0.282 -4.660 -0.258 1.00 1.01 S ATOM 0 H CYS A 4 2.680 -2.905 2.494 1.00 0.39 H new ATOM 0 HA CYS A 4 0.917 -5.282 2.516 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.333 -3.341 1.751 1.00 0.73 H new ATOM 0 HB3 CYS A 4 0.975 -2.847 0.695 1.00 0.73 H new ATOM 48 N TYR A 5 2.625 -6.514 1.273 1.00 0.47 N ATOM 49 CA TYR A 5 3.486 -7.319 0.418 1.00 0.50 C ATOM 50 C TYR A 5 2.713 -7.801 -0.802 1.00 0.61 C ATOM 51 O TYR A 5 1.817 -8.639 -0.679 1.00 0.85 O ATOM 52 CB TYR A 5 4.027 -8.539 1.174 1.00 0.58 C ATOM 53 CG TYR A 5 5.157 -8.252 2.137 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.894 -7.807 3.427 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.483 -8.394 1.750 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.921 -7.519 4.305 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.515 -8.104 2.621 1.00 0.66 C ATOM 58 CZ TYR A 5 7.240 -7.784 3.919 1.00 0.70 C ATOM 59 OH TYR A 5 8.258 -7.371 4.762 1.00 0.81 O ATOM 0 H TYR A 5 2.173 -7.032 2.027 1.00 0.47 H new ATOM 0 HA TYR A 5 4.322 -6.693 0.106 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.207 -8.996 1.728 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.369 -9.275 0.446 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.870 -7.684 3.748 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.711 -8.737 0.752 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.709 -7.095 5.276 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.538 -8.130 2.276 1.00 0.66 H new ATOM 0 HH TYR A 5 9.124 -7.618 4.375 1.00 0.81 H new ATOM 69 N CYS A 6 3.033 -7.269 -1.971 1.00 0.51 N ATOM 70 CA CYS A 6 2.462 -7.785 -3.204 1.00 0.62 C ATOM 71 C CYS A 6 3.457 -8.766 -3.812 1.00 0.70 C ATOM 72 O CYS A 6 4.474 -8.363 -4.388 1.00 0.69 O ATOM 73 CB CYS A 6 2.124 -6.662 -4.201 1.00 0.61 C ATOM 74 SG CYS A 6 1.040 -7.206 -5.568 1.00 1.20 S ATOM 0 H CYS A 6 3.678 -6.488 -2.092 1.00 0.51 H new ATOM 0 HA CYS A 6 1.521 -8.287 -2.978 1.00 0.62 H new ATOM 0 HB2 CYS A 6 1.639 -5.845 -3.666 1.00 0.61 H new ATOM 0 HB3 CYS A 6 3.050 -6.265 -4.617 1.00 0.61 H new ATOM 79 N GLY A 7 3.192 -10.054 -3.639 1.00 0.85 N ATOM 80 CA GLY A 7 4.137 -11.064 -4.063 1.00 0.97 C ATOM 81 C GLY A 7 5.376 -11.050 -3.194 1.00 0.93 C ATOM 82 O GLY A 7 5.293 -11.263 -1.983 1.00 1.01 O ATOM 0 H GLY A 7 2.339 -10.416 -3.212 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.668 -12.047 -4.017 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.416 -10.892 -5.102 1.00 0.97 H new ATOM 86 N LYS A 8 6.522 -10.776 -3.797 1.00 0.91 N ATOM 87 CA LYS A 8 7.761 -10.650 -3.055 1.00 0.94 C ATOM 88 C LYS A 8 8.198 -9.198 -2.968 1.00 0.79 C ATOM 89 O LYS A 8 9.314 -8.899 -2.544 1.00 0.86 O ATOM 90 CB LYS A 8 8.865 -11.496 -3.691 1.00 1.16 C ATOM 91 CG LYS A 8 8.722 -12.979 -3.406 1.00 1.65 C ATOM 92 CD LYS A 8 8.961 -13.282 -1.938 1.00 2.18 C ATOM 93 CE LYS A 8 8.651 -14.732 -1.608 1.00 3.07 C ATOM 94 NZ LYS A 8 7.200 -15.035 -1.719 1.00 3.65 N ATOM 0 H LYS A 8 6.617 -10.637 -4.803 1.00 0.91 H new ATOM 0 HA LYS A 8 7.581 -11.017 -2.044 1.00 0.94 H new ATOM 0 HB2 LYS A 8 8.859 -11.338 -4.769 1.00 1.16 H new ATOM 0 HB3 LYS A 8 9.833 -11.154 -3.324 1.00 1.16 H new ATOM 0 HG2 LYS A 8 7.724 -13.312 -3.691 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.431 -13.539 -4.016 1.00 1.65 H new ATOM 0 HD2 LYS A 8 9.999 -13.065 -1.685 1.00 2.18 H new ATOM 0 HD3 LYS A 8 8.340 -12.628 -1.325 1.00 2.18 H new ATOM 0 HE2 LYS A 8 9.209 -15.383 -2.281 1.00 3.07 H new ATOM 0 HE3 LYS A 8 8.990 -14.953 -0.596 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 7.000 -15.949 -1.265 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 6.652 -14.287 -1.248 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 6.931 -15.081 -2.722 1.00 3.65 H new ATOM 108 N THR A 9 7.321 -8.287 -3.367 1.00 0.66 N ATOM 109 CA THR A 9 7.650 -6.880 -3.307 1.00 0.55 C ATOM 110 C THR A 9 6.855 -6.194 -2.206 1.00 0.42 C ATOM 111 O THR A 9 5.621 -6.159 -2.236 1.00 0.42 O ATOM 112 CB THR A 9 7.388 -6.177 -4.649 1.00 0.55 C ATOM 113 OG1 THR A 9 7.949 -6.951 -5.720 1.00 0.72 O ATOM 114 CG2 THR A 9 8.003 -4.782 -4.647 1.00 0.50 C ATOM 0 H THR A 9 6.391 -8.498 -3.730 1.00 0.66 H new ATOM 0 HA THR A 9 8.715 -6.805 -3.086 1.00 0.55 H new ATOM 0 HB THR A 9 6.311 -6.086 -4.792 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.778 -6.500 -6.573 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.809 -4.297 -5.604 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.561 -4.191 -3.845 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.079 -4.859 -4.491 1.00 0.50 H new ATOM 122 N ILE A 10 7.570 -5.671 -1.222 1.00 0.39 N ATOM 123 CA ILE A 10 6.944 -4.988 -0.104 1.00 0.32 C ATOM 124 C ILE A 10 6.589 -3.546 -0.476 1.00 0.24 C ATOM 125 O ILE A 10 7.444 -2.766 -0.903 1.00 0.31 O ATOM 126 CB ILE A 10 7.857 -5.018 1.148 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.224 -4.230 2.301 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.249 -4.488 0.825 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.061 -4.217 3.567 1.00 1.06 C ATOM 0 H ILE A 10 8.588 -5.708 -1.176 1.00 0.39 H new ATOM 0 HA ILE A 10 6.022 -5.517 0.136 1.00 0.32 H new ATOM 0 HB ILE A 10 7.961 -6.056 1.464 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.056 -3.203 1.977 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.247 -4.657 2.527 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.868 -4.521 1.722 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.702 -5.105 0.049 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.174 -3.459 0.473 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.548 -3.641 4.337 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.208 -5.239 3.917 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.029 -3.762 3.358 1.00 1.06 H new ATOM 141 N GLY A 11 5.318 -3.213 -0.333 1.00 0.22 N ATOM 142 CA GLY A 11 4.854 -1.876 -0.621 1.00 0.32 C ATOM 143 C GLY A 11 3.996 -1.329 0.497 1.00 0.28 C ATOM 144 O GLY A 11 3.874 -1.948 1.556 1.00 0.36 O ATOM 0 H GLY A 11 4.591 -3.855 -0.018 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.710 -1.220 -0.777 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.283 -1.881 -1.549 1.00 0.32 H new ATOM 148 N ILE A 12 3.404 -0.174 0.267 1.00 0.25 N ATOM 149 CA ILE A 12 2.572 0.468 1.265 1.00 0.25 C ATOM 150 C ILE A 12 1.130 0.557 0.760 1.00 0.22 C ATOM 151 O ILE A 12 0.872 0.938 -0.386 1.00 0.22 O ATOM 152 CB ILE A 12 3.148 1.864 1.651 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.391 2.494 2.837 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.167 2.805 0.455 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.116 3.233 2.469 1.00 0.29 C ATOM 0 H ILE A 12 3.485 0.342 -0.609 1.00 0.25 H new ATOM 0 HA ILE A 12 2.570 -0.134 2.174 1.00 0.25 H new ATOM 0 HB ILE A 12 4.177 1.705 1.972 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.143 1.707 3.549 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.060 3.187 3.348 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.574 3.770 0.758 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.789 2.380 -0.333 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.152 2.940 0.082 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.658 3.639 3.371 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.352 4.047 1.784 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.422 2.544 1.988 1.00 0.29 H new ATOM 167 N TYR A 13 0.206 0.156 1.616 1.00 0.24 N ATOM 168 CA TYR A 13 -1.208 0.120 1.284 1.00 0.23 C ATOM 169 C TYR A 13 -1.862 1.473 1.548 1.00 0.21 C ATOM 170 O TYR A 13 -2.065 1.870 2.694 1.00 0.26 O ATOM 171 CB TYR A 13 -1.882 -0.999 2.088 1.00 0.28 C ATOM 172 CG TYR A 13 -3.385 -0.899 2.200 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.167 -0.894 1.056 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.019 -0.795 3.431 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.537 -0.792 1.128 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.396 -0.690 3.513 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.144 -0.741 2.452 1.00 0.64 C ATOM 178 OH TYR A 13 -7.517 -0.580 2.421 1.00 0.80 O ATOM 0 H TYR A 13 0.416 -0.155 2.564 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.329 -0.089 0.221 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.631 -1.955 1.629 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.459 -1.007 3.093 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.692 -0.972 0.089 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.430 -0.796 4.336 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.142 -0.751 0.234 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.859 -0.563 4.480 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.856 -0.829 1.536 1.00 0.80 H new ATOM 188 N TRP A 14 -2.166 2.179 0.472 1.00 0.20 N ATOM 189 CA TRP A 14 -2.831 3.467 0.563 1.00 0.20 C ATOM 190 C TRP A 14 -4.342 3.275 0.573 1.00 0.21 C ATOM 191 O TRP A 14 -4.925 2.834 -0.421 1.00 0.27 O ATOM 192 CB TRP A 14 -2.437 4.365 -0.612 1.00 0.23 C ATOM 193 CG TRP A 14 -0.997 4.786 -0.613 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.024 4.213 -1.314 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.425 5.880 0.111 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.196 4.888 -1.073 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.949 5.910 -0.197 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.939 6.836 0.992 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.812 6.858 0.344 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.080 7.777 1.527 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.282 7.781 1.200 1.00 0.47 C ATOM 0 H TRP A 14 -1.961 1.879 -0.481 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.519 3.947 1.491 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.650 3.839 -1.543 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.064 5.257 -0.599 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.075 3.355 -1.963 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.104 4.664 -1.481 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.988 6.839 1.250 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.863 6.864 0.096 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.465 8.521 2.208 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.927 8.530 1.634 1.00 0.47 H new ATOM 212 N PHE A 15 -4.968 3.586 1.695 1.00 0.32 N ATOM 213 CA PHE A 15 -6.418 3.498 1.805 1.00 0.38 C ATOM 214 C PHE A 15 -7.052 4.824 1.401 1.00 0.41 C ATOM 215 O PHE A 15 -6.572 5.893 1.776 1.00 0.57 O ATOM 216 CB PHE A 15 -6.825 3.125 3.238 1.00 0.46 C ATOM 217 CG PHE A 15 -8.314 3.038 3.448 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.031 1.942 2.996 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.995 4.056 4.097 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.398 1.860 3.187 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.361 3.980 4.291 1.00 0.70 C ATOM 222 CZ PHE A 15 -11.062 2.881 3.834 1.00 0.75 C ATOM 0 H PHE A 15 -4.498 3.902 2.543 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.775 2.718 1.133 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.375 2.166 3.495 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.414 3.864 3.926 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.515 1.141 2.488 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.452 4.918 4.455 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.944 0.999 2.831 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.880 4.779 4.799 1.00 0.70 H new ATOM 0 HZ PHE A 15 -12.130 2.821 3.983 1.00 0.75 H new ATOM 232 N GLY A 16 -8.115 4.753 0.614 1.00 0.50 N ATOM 233 CA GLY A 16 -8.806 5.956 0.202 1.00 0.60 C ATOM 234 C GLY A 16 -8.475 6.361 -1.218 1.00 0.65 C ATOM 235 O GLY A 16 -9.372 6.550 -2.037 1.00 1.07 O ATOM 0 H GLY A 16 -8.511 3.885 0.254 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.881 5.801 0.290 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.545 6.770 0.878 1.00 0.60 H new ATOM 239 N THR A 17 -7.191 6.492 -1.519 1.00 0.46 N ATOM 240 CA THR A 17 -6.770 6.863 -2.861 1.00 0.47 C ATOM 241 C THR A 17 -6.719 5.633 -3.762 1.00 0.50 C ATOM 242 O THR A 17 -6.577 4.505 -3.287 1.00 0.57 O ATOM 243 CB THR A 17 -5.399 7.592 -2.874 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.963 7.804 -4.222 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.336 6.809 -2.118 1.00 0.47 C ATOM 0 H THR A 17 -6.428 6.348 -0.857 1.00 0.46 H new ATOM 0 HA THR A 17 -7.512 7.564 -3.244 1.00 0.47 H new ATOM 0 HB THR A 17 -5.537 8.551 -2.374 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.087 7.384 -4.352 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.392 7.353 -2.151 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.646 6.682 -1.081 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.207 5.830 -2.580 1.00 0.47 H new ATOM 253 N LYS A 18 -6.879 5.863 -5.057 1.00 0.58 N ATOM 254 CA LYS A 18 -6.854 4.797 -6.044 1.00 0.69 C ATOM 255 C LYS A 18 -5.584 4.910 -6.872 1.00 0.64 C ATOM 256 O LYS A 18 -5.312 4.079 -7.741 1.00 0.71 O ATOM 257 CB LYS A 18 -8.083 4.868 -6.968 1.00 0.91 C ATOM 258 CG LYS A 18 -9.426 4.691 -6.265 1.00 1.70 C ATOM 259 CD LYS A 18 -9.809 5.915 -5.447 1.00 2.32 C ATOM 260 CE LYS A 18 -11.132 5.722 -4.727 1.00 3.29 C ATOM 261 NZ LYS A 18 -11.421 6.852 -3.805 1.00 3.98 N ATOM 0 H LYS A 18 -7.029 6.792 -5.451 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.876 3.840 -5.522 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.081 5.831 -7.478 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.987 4.100 -7.736 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -10.200 4.495 -7.007 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -9.381 3.819 -5.613 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -9.026 6.124 -4.718 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.875 6.784 -6.102 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -11.936 5.633 -5.458 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.108 4.789 -4.164 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -12.238 6.613 -3.208 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -10.592 7.029 -3.202 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -11.635 7.706 -4.359 1.00 3.98 H new ATOM 275 N THR A 19 -4.809 5.947 -6.590 1.00 0.62 N ATOM 276 CA THR A 19 -3.597 6.222 -7.338 1.00 0.69 C ATOM 277 C THR A 19 -2.430 6.448 -6.378 1.00 0.60 C ATOM 278 O THR A 19 -2.635 6.749 -5.198 1.00 0.89 O ATOM 279 CB THR A 19 -3.790 7.454 -8.255 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.658 7.622 -9.118 1.00 1.60 O ATOM 281 CG2 THR A 19 -4.000 8.726 -7.445 1.00 1.50 C ATOM 0 H THR A 19 -5.002 6.614 -5.843 1.00 0.62 H new ATOM 0 HA THR A 19 -3.373 5.361 -7.968 1.00 0.69 H new ATOM 0 HB THR A 19 -4.682 7.274 -8.855 1.00 0.84 H new ATOM 0 HG1 THR A 19 -2.797 8.404 -9.692 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.132 9.570 -8.121 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.888 8.618 -6.822 1.00 1.50 H new ATOM 0 HG23 THR A 19 -3.131 8.901 -6.811 1.00 1.50 H new ATOM 289 N CYS A 20 -1.214 6.284 -6.876 1.00 0.60 N ATOM 290 CA CYS A 20 -0.027 6.428 -6.049 1.00 0.62 C ATOM 291 C CYS A 20 0.444 7.872 -6.022 1.00 0.52 C ATOM 292 O CYS A 20 0.709 8.467 -7.069 1.00 0.65 O ATOM 293 CB CYS A 20 1.107 5.539 -6.565 1.00 0.87 C ATOM 294 SG CYS A 20 0.761 3.754 -6.509 1.00 0.91 S ATOM 0 H CYS A 20 -1.024 6.051 -7.851 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.294 6.120 -5.038 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.330 5.820 -7.594 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.003 5.740 -5.978 1.00 0.87 H new ATOM 299 N PRO A 21 0.524 8.466 -4.826 1.00 0.45 N ATOM 300 CA PRO A 21 1.121 9.785 -4.655 1.00 0.56 C ATOM 301 C PRO A 21 2.599 9.755 -5.035 1.00 0.71 C ATOM 302 O PRO A 21 3.430 9.201 -4.312 1.00 0.82 O ATOM 303 CB PRO A 21 0.932 10.101 -3.165 1.00 0.62 C ATOM 304 CG PRO A 21 0.579 8.807 -2.504 1.00 0.51 C ATOM 305 CD PRO A 21 0.029 7.897 -3.566 1.00 0.49 C ATOM 0 HA PRO A 21 0.662 10.542 -5.292 1.00 0.56 H new ATOM 0 HB2 PRO A 21 1.843 10.520 -2.738 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.143 10.839 -3.021 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.457 8.363 -2.035 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.157 8.966 -1.716 1.00 0.51 H new ATOM 0 HD2 PRO A 21 0.375 6.872 -3.430 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -1.060 7.871 -3.542 1.00 0.49 H new ATOM 313 N SER A 22 2.913 10.322 -6.191 1.00 0.99 N ATOM 314 CA SER A 22 4.265 10.278 -6.724 1.00 1.26 C ATOM 315 C SER A 22 5.161 11.315 -6.042 1.00 1.32 C ATOM 316 O SER A 22 5.572 12.301 -6.658 1.00 1.83 O ATOM 317 CB SER A 22 4.226 10.523 -8.234 1.00 1.68 C ATOM 318 OG SER A 22 3.218 9.735 -8.852 1.00 2.07 O ATOM 0 H SER A 22 2.245 10.820 -6.780 1.00 0.99 H new ATOM 0 HA SER A 22 4.685 9.292 -6.526 1.00 1.26 H new ATOM 0 HB2 SER A 22 4.038 11.579 -8.430 1.00 1.68 H new ATOM 0 HB3 SER A 22 5.196 10.285 -8.670 1.00 1.68 H new ATOM 0 HG SER A 22 3.211 9.910 -9.816 1.00 2.07 H new ATOM 324 N ASN A 23 5.452 11.092 -4.763 1.00 1.04 N ATOM 325 CA ASN A 23 6.311 11.992 -4.006 1.00 1.20 C ATOM 326 C ASN A 23 7.376 11.220 -3.226 1.00 1.07 C ATOM 327 O ASN A 23 8.036 11.775 -2.345 1.00 1.27 O ATOM 328 CB ASN A 23 5.483 12.854 -3.044 1.00 1.39 C ATOM 329 CG ASN A 23 4.796 12.053 -1.950 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.424 10.897 -2.141 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.623 12.669 -0.794 1.00 1.61 N ATOM 0 H ASN A 23 5.104 10.295 -4.231 1.00 1.04 H new ATOM 0 HA ASN A 23 6.813 12.643 -4.722 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.133 13.598 -2.584 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.729 13.398 -3.613 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.167 12.184 -0.021 1.00 1.61 H new ATOM 0 HD22 ASN A 23 4.946 13.629 -0.674 1.00 1.61 H new ATOM 338 N ARG A 24 7.548 9.943 -3.550 1.00 0.95 N ATOM 339 CA ARG A 24 8.568 9.127 -2.903 1.00 1.02 C ATOM 340 C ARG A 24 9.438 8.422 -3.936 1.00 1.13 C ATOM 341 O ARG A 24 10.513 8.899 -4.294 1.00 1.71 O ATOM 342 CB ARG A 24 7.948 8.084 -1.970 1.00 1.06 C ATOM 343 CG ARG A 24 7.819 8.535 -0.529 1.00 1.42 C ATOM 344 CD ARG A 24 6.547 9.322 -0.271 1.00 1.41 C ATOM 345 NE ARG A 24 6.533 9.876 1.081 1.00 2.03 N ATOM 346 CZ ARG A 24 5.816 9.382 2.089 1.00 2.71 C ATOM 347 NH1 ARG A 24 5.078 8.287 1.927 1.00 3.19 N ATOM 348 NH2 ARG A 24 5.855 9.981 3.271 1.00 3.39 N ATOM 0 H ARG A 24 6.997 9.452 -4.254 1.00 0.95 H new ATOM 0 HA ARG A 24 9.185 9.803 -2.311 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.960 7.819 -2.346 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.554 7.179 -2.002 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.839 7.662 0.123 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.680 9.149 -0.267 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.462 10.129 -0.998 1.00 1.41 H new ATOM 0 HD3 ARG A 24 5.681 8.675 -0.411 1.00 1.41 H new ATOM 0 HE ARG A 24 7.111 10.696 1.265 1.00 2.03 H new ATOM 0 HH11 ARG A 24 5.057 7.816 1.023 1.00 3.19 H new ATOM 0 HH12 ARG A 24 4.534 7.919 2.707 1.00 3.19 H new ATOM 0 HH21 ARG A 24 6.431 10.813 3.402 1.00 3.39 H new ATOM 0 HH22 ARG A 24 5.309 9.610 4.049 1.00 3.39 H new ATOM 362 N GLY A 25 8.942 7.301 -4.432 1.00 0.93 N ATOM 363 CA GLY A 25 9.684 6.517 -5.397 1.00 1.10 C ATOM 364 C GLY A 25 8.983 5.215 -5.727 1.00 0.81 C ATOM 365 O GLY A 25 9.622 4.227 -6.091 1.00 0.78 O ATOM 0 H GLY A 25 8.031 6.917 -4.182 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.819 7.098 -6.309 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.678 6.304 -5.004 1.00 1.10 H new ATOM 369 N TYR A 26 7.662 5.219 -5.591 1.00 0.71 N ATOM 370 CA TYR A 26 6.854 4.039 -5.869 1.00 0.50 C ATOM 371 C TYR A 26 6.827 3.762 -7.370 1.00 0.49 C ATOM 372 O TYR A 26 6.989 4.676 -8.178 1.00 0.71 O ATOM 373 CB TYR A 26 5.435 4.244 -5.337 1.00 0.51 C ATOM 374 CG TYR A 26 5.401 4.740 -3.908 1.00 0.93 C ATOM 375 CD1 TYR A 26 6.074 4.059 -2.905 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.716 5.900 -3.570 1.00 1.20 C ATOM 377 CE1 TYR A 26 6.072 4.518 -1.604 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.704 6.364 -2.267 1.00 2.02 C ATOM 379 CZ TYR A 26 5.387 5.668 -1.288 1.00 2.61 C ATOM 380 OH TYR A 26 5.402 6.133 0.006 1.00 3.45 O ATOM 0 H TYR A 26 7.126 6.032 -5.288 1.00 0.71 H new ATOM 0 HA TYR A 26 7.295 3.178 -5.367 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.914 4.958 -5.975 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.890 3.302 -5.401 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.609 3.153 -3.147 1.00 1.52 H new ATOM 0 HD2 TYR A 26 4.185 6.447 -4.335 1.00 1.20 H new ATOM 0 HE1 TYR A 26 6.606 3.977 -0.837 1.00 2.35 H new ATOM 0 HE2 TYR A 26 4.164 7.265 -2.016 1.00 2.02 H new ATOM 0 HH TYR A 26 6.245 5.877 0.436 1.00 3.45 H new ATOM 390 N THR A 27 6.633 2.509 -7.745 1.00 0.41 N ATOM 391 CA THR A 27 6.680 2.131 -9.149 1.00 0.53 C ATOM 392 C THR A 27 5.452 1.317 -9.551 1.00 0.45 C ATOM 393 O THR A 27 4.730 1.689 -10.476 1.00 0.67 O ATOM 394 CB THR A 27 7.956 1.324 -9.455 1.00 0.66 C ATOM 395 OG1 THR A 27 9.101 2.040 -8.979 1.00 1.18 O ATOM 396 CG2 THR A 27 8.104 1.077 -10.949 1.00 1.33 C ATOM 0 H THR A 27 6.443 1.740 -7.102 1.00 0.41 H new ATOM 0 HA THR A 27 6.689 3.053 -9.731 1.00 0.53 H new ATOM 0 HB THR A 27 7.879 0.361 -8.951 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.912 1.525 -9.172 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.013 0.505 -11.135 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.242 0.517 -11.312 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.162 2.032 -11.472 1.00 1.33 H new ATOM 404 N GLY A 28 5.206 0.224 -8.842 1.00 0.29 N ATOM 405 CA GLY A 28 4.112 -0.658 -9.200 1.00 0.31 C ATOM 406 C GLY A 28 3.025 -0.652 -8.154 1.00 0.29 C ATOM 407 O GLY A 28 3.292 -0.379 -6.986 1.00 0.35 O ATOM 0 H GLY A 28 5.744 -0.068 -8.026 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.696 -0.350 -10.159 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.489 -1.673 -9.327 1.00 0.31 H new ATOM 411 N SER A 29 1.803 -0.948 -8.557 1.00 0.31 N ATOM 412 CA SER A 29 0.688 -0.928 -7.631 1.00 0.34 C ATOM 413 C SER A 29 -0.247 -2.118 -7.848 1.00 0.37 C ATOM 414 O SER A 29 -0.514 -2.524 -8.981 1.00 0.52 O ATOM 415 CB SER A 29 -0.065 0.395 -7.775 1.00 0.43 C ATOM 416 OG SER A 29 -0.286 0.721 -9.138 1.00 0.96 O ATOM 0 H SER A 29 1.559 -1.204 -9.514 1.00 0.31 H new ATOM 0 HA SER A 29 1.076 -1.013 -6.616 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.021 0.329 -7.256 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.503 1.192 -7.296 1.00 0.43 H new ATOM 0 HG SER A 29 -0.771 1.571 -9.197 1.00 0.96 H new ATOM 422 N CYS A 30 -0.725 -2.678 -6.749 1.00 0.34 N ATOM 423 CA CYS A 30 -1.634 -3.813 -6.784 1.00 0.40 C ATOM 424 C CYS A 30 -2.968 -3.413 -6.174 1.00 0.37 C ATOM 425 O CYS A 30 -3.008 -2.720 -5.155 1.00 0.43 O ATOM 426 CB CYS A 30 -1.033 -5.000 -6.014 1.00 0.55 C ATOM 427 SG CYS A 30 0.614 -5.513 -6.609 1.00 1.01 S ATOM 0 H CYS A 30 -0.494 -2.359 -5.808 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.789 -4.116 -7.819 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -0.961 -4.736 -4.959 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.714 -5.848 -6.085 1.00 0.55 H new ATOM 432 N GLY A 31 -4.054 -3.822 -6.811 1.00 0.39 N ATOM 433 CA GLY A 31 -5.371 -3.523 -6.292 1.00 0.40 C ATOM 434 C GLY A 31 -5.626 -4.236 -4.982 1.00 0.40 C ATOM 435 O GLY A 31 -5.454 -5.453 -4.890 1.00 0.49 O ATOM 0 H GLY A 31 -4.046 -4.357 -7.680 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.471 -2.447 -6.147 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.126 -3.818 -7.021 1.00 0.40 H new ATOM 439 N TYR A 32 -6.024 -3.484 -3.971 1.00 0.38 N ATOM 440 CA TYR A 32 -6.231 -4.045 -2.647 1.00 0.42 C ATOM 441 C TYR A 32 -7.606 -3.640 -2.123 1.00 0.42 C ATOM 442 O TYR A 32 -8.286 -2.815 -2.739 1.00 0.41 O ATOM 443 CB TYR A 32 -5.120 -3.563 -1.703 1.00 0.47 C ATOM 444 CG TYR A 32 -4.784 -4.531 -0.591 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.045 -5.683 -0.836 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.219 -4.295 0.706 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.751 -6.571 0.181 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.928 -5.176 1.729 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.135 -6.310 1.447 1.00 1.34 C ATOM 450 OH TYR A 32 -3.907 -7.195 2.479 1.00 1.75 O ATOM 0 H TYR A 32 -6.210 -2.484 -4.041 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.192 -5.133 -2.700 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.220 -3.373 -2.288 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.421 -2.612 -1.263 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.695 -5.887 -1.837 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -5.795 -3.407 0.919 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -3.210 -7.480 -0.039 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -5.300 -5.001 2.727 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.258 -6.821 3.314 1.00 1.75 H new ATOM 460 N PHE A 33 -8.005 -4.225 -1.000 1.00 0.48 N ATOM 461 CA PHE A 33 -9.311 -3.962 -0.399 1.00 0.54 C ATOM 462 C PHE A 33 -9.529 -2.471 -0.167 1.00 0.56 C ATOM 463 O PHE A 33 -8.971 -1.890 0.763 1.00 1.24 O ATOM 464 CB PHE A 33 -9.443 -4.715 0.927 1.00 0.64 C ATOM 465 CG PHE A 33 -9.327 -6.208 0.791 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.436 -6.975 0.478 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.109 -6.844 0.981 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.334 -8.345 0.354 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.000 -8.216 0.857 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.116 -8.969 0.544 1.00 1.96 C ATOM 0 H PHE A 33 -7.436 -4.893 -0.480 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.073 -4.313 -1.095 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -8.674 -4.361 1.613 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.406 -4.474 1.377 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.392 -6.495 0.329 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.235 -6.260 1.229 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.207 -8.931 0.108 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.045 -8.699 1.004 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.036 -10.042 0.448 1.00 1.96 H new ATOM 480 N LEU A 34 -10.329 -1.866 -1.047 1.00 0.56 N ATOM 481 CA LEU A 34 -10.690 -0.449 -0.964 1.00 0.53 C ATOM 482 C LEU A 34 -9.455 0.454 -0.958 1.00 0.43 C ATOM 483 O LEU A 34 -9.501 1.585 -0.465 1.00 0.49 O ATOM 484 CB LEU A 34 -11.549 -0.162 0.280 1.00 0.63 C ATOM 485 CG LEU A 34 -12.980 -0.720 0.253 1.00 0.92 C ATOM 486 CD1 LEU A 34 -12.990 -2.229 0.447 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.828 -0.041 1.315 1.00 1.57 C ATOM 0 H LEU A 34 -10.747 -2.348 -1.842 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.275 -0.224 -1.856 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.038 -0.569 1.152 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.604 0.918 0.418 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.406 -0.509 -0.728 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.017 -2.592 0.423 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.419 -2.702 -0.352 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -12.541 -2.475 1.409 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.840 -0.445 1.286 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.393 -0.222 2.298 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.860 1.032 1.124 1.00 1.57 H new ATOM 499 N GLY A 35 -8.358 -0.029 -1.525 1.00 0.34 N ATOM 500 CA GLY A 35 -7.134 0.744 -1.512 1.00 0.34 C ATOM 501 C GLY A 35 -6.142 0.277 -2.549 1.00 0.28 C ATOM 502 O GLY A 35 -6.380 -0.705 -3.252 1.00 0.33 O ATOM 0 H GLY A 35 -8.294 -0.935 -1.990 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.370 1.794 -1.687 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.678 0.680 -0.524 1.00 0.34 H new ATOM 506 N ILE A 36 -5.025 0.973 -2.635 1.00 0.24 N ATOM 507 CA ILE A 36 -4.002 0.649 -3.611 1.00 0.23 C ATOM 508 C ILE A 36 -2.692 0.268 -2.923 1.00 0.22 C ATOM 509 O ILE A 36 -2.155 1.012 -2.100 1.00 0.26 O ATOM 510 CB ILE A 36 -3.784 1.817 -4.603 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.656 1.497 -5.586 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.501 3.121 -3.862 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.480 2.557 -6.651 1.00 0.37 C ATOM 0 H ILE A 36 -4.802 1.770 -2.038 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.349 -0.213 -4.181 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.704 1.946 -5.173 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.722 1.385 -5.035 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -2.860 0.539 -6.065 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.352 3.924 -4.583 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.346 3.364 -3.218 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.603 3.007 -3.255 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.665 2.272 -7.317 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.402 2.652 -7.225 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.246 3.511 -6.179 1.00 0.37 H new ATOM 525 N CYS A 37 -2.203 -0.915 -3.250 1.00 0.24 N ATOM 526 CA CYS A 37 -0.956 -1.417 -2.700 1.00 0.27 C ATOM 527 C CYS A 37 0.210 -0.963 -3.572 1.00 0.24 C ATOM 528 O CYS A 37 0.519 -1.592 -4.581 1.00 0.33 O ATOM 529 CB CYS A 37 -1.013 -2.946 -2.636 1.00 0.37 C ATOM 530 SG CYS A 37 0.457 -3.736 -1.908 1.00 1.11 S ATOM 0 H CYS A 37 -2.658 -1.554 -3.903 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.811 -1.024 -1.694 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.889 -3.239 -2.058 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.153 -3.333 -3.645 1.00 0.37 H new ATOM 535 N CYS A 38 0.845 0.137 -3.194 1.00 0.23 N ATOM 536 CA CYS A 38 1.884 0.725 -4.024 1.00 0.25 C ATOM 537 C CYS A 38 3.270 0.368 -3.501 1.00 0.20 C ATOM 538 O CYS A 38 3.594 0.626 -2.343 1.00 0.21 O ATOM 539 CB CYS A 38 1.722 2.243 -4.081 1.00 0.35 C ATOM 540 SG CYS A 38 2.399 2.993 -5.591 1.00 1.14 S ATOM 0 H CYS A 38 0.660 0.637 -2.324 1.00 0.23 H new ATOM 0 HA CYS A 38 1.782 0.318 -5.030 1.00 0.25 H new ATOM 0 HB2 CYS A 38 0.663 2.490 -4.007 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.214 2.685 -3.214 1.00 0.35 H new ATOM 545 N TYR A 39 4.083 -0.218 -4.364 1.00 0.21 N ATOM 546 CA TYR A 39 5.418 -0.660 -3.992 1.00 0.21 C ATOM 547 C TYR A 39 6.460 -0.079 -4.944 1.00 0.25 C ATOM 548 O TYR A 39 6.123 0.364 -6.048 1.00 0.29 O ATOM 549 CB TYR A 39 5.477 -2.192 -3.994 1.00 0.24 C ATOM 550 CG TYR A 39 5.022 -2.839 -5.285 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.870 -2.910 -6.379 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.739 -3.359 -5.418 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.458 -3.478 -7.565 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.318 -3.928 -6.603 1.00 0.41 C ATOM 555 CZ TYR A 39 4.194 -4.068 -7.638 1.00 0.46 C ATOM 556 OH TYR A 39 3.765 -4.545 -8.861 1.00 0.57 O ATOM 0 H TYR A 39 3.839 -0.400 -5.337 1.00 0.21 H new ATOM 0 HA TYR A 39 5.642 -0.301 -2.988 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.501 -2.503 -3.788 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.860 -2.567 -3.178 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.871 -2.513 -6.301 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.060 -3.317 -4.579 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.106 -3.467 -8.429 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.296 -4.262 -6.710 1.00 0.41 H new ATOM 0 HH TYR A 39 2.869 -4.930 -8.766 1.00 0.57 H new ATOM 566 N PRO A 40 7.745 -0.071 -4.555 1.00 0.28 N ATOM 567 CA PRO A 40 8.224 -0.560 -3.253 1.00 0.27 C ATOM 568 C PRO A 40 8.077 0.472 -2.144 1.00 0.31 C ATOM 569 O PRO A 40 7.818 1.647 -2.405 1.00 0.48 O ATOM 570 CB PRO A 40 9.716 -0.834 -3.503 1.00 0.45 C ATOM 571 CG PRO A 40 9.957 -0.537 -4.951 1.00 0.46 C ATOM 572 CD PRO A 40 8.861 0.392 -5.372 1.00 0.36 C ATOM 0 HA PRO A 40 7.653 -1.427 -2.921 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.339 -0.205 -2.867 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.966 -1.869 -3.271 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.935 -0.078 -5.097 1.00 0.46 H new ATOM 0 HG3 PRO A 40 9.942 -1.451 -5.544 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.109 1.434 -5.172 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.647 0.315 -6.438 1.00 0.36 H new ATOM 580 N VAL A 41 8.234 0.019 -0.903 1.00 0.32 N ATOM 581 CA VAL A 41 8.212 0.915 0.249 1.00 0.50 C ATOM 582 C VAL A 41 9.379 1.889 0.199 1.00 0.62 C ATOM 583 O VAL A 41 10.523 1.532 0.491 1.00 0.74 O ATOM 584 CB VAL A 41 8.265 0.152 1.595 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.318 1.122 2.771 1.00 1.31 C ATOM 586 CG2 VAL A 41 7.071 -0.769 1.743 1.00 1.13 C ATOM 0 H VAL A 41 8.378 -0.963 -0.670 1.00 0.32 H new ATOM 0 HA VAL A 41 7.267 1.455 0.194 1.00 0.50 H new ATOM 0 HB VAL A 41 9.174 -0.449 1.596 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.355 0.560 3.704 1.00 1.31 H new ATOM 0 HG12 VAL A 41 9.208 1.746 2.688 1.00 1.31 H new ATOM 0 HG13 VAL A 41 7.430 1.753 2.762 1.00 1.31 H new ATOM 0 HG21 VAL A 41 7.132 -1.293 2.697 1.00 1.13 H new ATOM 0 HG22 VAL A 41 6.153 -0.183 1.709 1.00 1.13 H new ATOM 0 HG23 VAL A 41 7.068 -1.495 0.930 1.00 1.13 H new