USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=13 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 -23:sc= 0.467 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.136 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 57:sc= -0.136 USER MOD Single : A 17 THR OG1 : rot -122:sc= 0.864 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0573 USER MOD Single : A 23 ASN : amide:sc= -0.0314 K(o=-0.031,f=-1.1) USER MOD Single : A 26 TYR OH : rot -140:sc= -0.0449! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -83:sc= 1.36 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 -0.109 -0.435 7.851 1.00 1.13 N ATOM 11 CA THR A 2 -0.583 -0.476 6.482 1.00 0.62 C ATOM 12 C THR A 2 0.553 -0.778 5.507 1.00 0.47 C ATOM 13 O THR A 2 0.788 -0.035 4.556 1.00 0.51 O ATOM 14 CB THR A 2 -1.273 0.847 6.102 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.579 1.949 6.700 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.726 0.844 6.554 1.00 1.00 C ATOM 0 HA THR A 2 -1.312 -1.283 6.413 1.00 0.62 H new ATOM 0 HB THR A 2 -1.248 0.951 5.017 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.075 1.634 7.479 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.195 1.788 6.276 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.255 0.020 6.074 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.770 0.722 7.636 1.00 1.00 H new ATOM 24 N THR A 3 1.261 -1.868 5.759 1.00 0.58 N ATOM 25 CA THR A 3 2.301 -2.334 4.856 1.00 0.55 C ATOM 26 C THR A 3 1.845 -3.623 4.183 1.00 0.43 C ATOM 27 O THR A 3 1.425 -4.568 4.854 1.00 0.53 O ATOM 28 CB THR A 3 3.630 -2.564 5.605 1.00 0.70 C ATOM 29 OG1 THR A 3 4.024 -1.352 6.268 1.00 1.12 O ATOM 30 CG2 THR A 3 4.730 -2.998 4.645 1.00 0.98 C ATOM 0 H THR A 3 1.133 -2.450 6.587 1.00 0.58 H new ATOM 0 HA THR A 3 2.475 -1.568 4.101 1.00 0.55 H new ATOM 0 HB THR A 3 3.479 -3.357 6.338 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.867 -1.499 6.745 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.656 -3.153 5.199 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.440 -3.928 4.155 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.883 -2.224 3.893 1.00 0.98 H new ATOM 38 N CYS A 4 1.914 -3.658 2.863 1.00 0.39 N ATOM 39 CA CYS A 4 1.357 -4.764 2.104 1.00 0.45 C ATOM 40 C CYS A 4 2.413 -5.457 1.252 1.00 0.38 C ATOM 41 O CYS A 4 3.273 -4.812 0.658 1.00 0.51 O ATOM 42 CB CYS A 4 0.214 -4.259 1.220 1.00 0.73 C ATOM 43 SG CYS A 4 0.613 -2.741 0.284 1.00 1.01 S ATOM 0 H CYS A 4 2.351 -2.932 2.295 1.00 0.39 H new ATOM 0 HA CYS A 4 0.976 -5.499 2.813 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.062 -5.045 0.517 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.659 -4.069 1.845 1.00 0.73 H new ATOM 48 N TYR A 5 2.352 -6.778 1.211 1.00 0.47 N ATOM 49 CA TYR A 5 3.212 -7.557 0.338 1.00 0.50 C ATOM 50 C TYR A 5 2.427 -8.037 -0.873 1.00 0.61 C ATOM 51 O TYR A 5 1.523 -8.860 -0.746 1.00 0.85 O ATOM 52 CB TYR A 5 3.800 -8.762 1.076 1.00 0.58 C ATOM 53 CG TYR A 5 4.928 -8.424 2.025 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.674 -8.061 3.342 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.252 -8.494 1.606 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.710 -7.770 4.211 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.289 -8.212 2.471 1.00 0.66 C ATOM 58 CZ TYR A 5 7.013 -7.851 3.772 1.00 0.70 C ATOM 59 OH TYR A 5 8.046 -7.578 4.643 1.00 0.81 O ATOM 0 H TYR A 5 1.711 -7.335 1.776 1.00 0.47 H new ATOM 0 HA TYR A 5 4.032 -6.916 0.013 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.005 -9.253 1.637 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.163 -9.481 0.341 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.654 -8.005 3.692 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.472 -8.774 0.586 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.498 -7.480 5.230 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.312 -8.274 2.130 1.00 0.66 H new ATOM 0 HH TYR A 5 8.902 -7.681 4.178 1.00 0.81 H new ATOM 69 N CYS A 6 2.756 -7.511 -2.039 1.00 0.51 N ATOM 70 CA CYS A 6 2.120 -7.958 -3.265 1.00 0.62 C ATOM 71 C CYS A 6 2.966 -9.042 -3.908 1.00 0.70 C ATOM 72 O CYS A 6 3.984 -8.750 -4.539 1.00 0.69 O ATOM 73 CB CYS A 6 1.915 -6.806 -4.251 1.00 0.61 C ATOM 74 SG CYS A 6 1.003 -7.295 -5.756 1.00 1.20 S ATOM 0 H CYS A 6 3.455 -6.779 -2.163 1.00 0.51 H new ATOM 0 HA CYS A 6 1.137 -8.354 -3.010 1.00 0.62 H new ATOM 0 HB2 CYS A 6 1.374 -6.002 -3.752 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.887 -6.406 -4.538 1.00 0.61 H new ATOM 79 N GLY A 7 2.557 -10.288 -3.712 1.00 0.85 N ATOM 80 CA GLY A 7 3.290 -11.404 -4.268 1.00 0.97 C ATOM 81 C GLY A 7 4.615 -11.619 -3.566 1.00 0.93 C ATOM 82 O GLY A 7 4.718 -12.425 -2.642 1.00 1.01 O ATOM 0 H GLY A 7 1.728 -10.545 -3.176 1.00 0.85 H new ATOM 0 HA2 GLY A 7 2.687 -12.309 -4.190 1.00 0.97 H new ATOM 0 HA3 GLY A 7 3.466 -11.229 -5.329 1.00 0.97 H new ATOM 86 N LYS A 8 5.632 -10.897 -4.007 1.00 0.91 N ATOM 87 CA LYS A 8 6.954 -10.994 -3.418 1.00 0.94 C ATOM 88 C LYS A 8 7.550 -9.610 -3.177 1.00 0.79 C ATOM 89 O LYS A 8 8.664 -9.483 -2.665 1.00 0.86 O ATOM 90 CB LYS A 8 7.871 -11.810 -4.332 1.00 1.16 C ATOM 91 CG LYS A 8 7.994 -11.231 -5.733 1.00 1.65 C ATOM 92 CD LYS A 8 8.785 -12.144 -6.651 1.00 2.18 C ATOM 93 CE LYS A 8 8.876 -11.562 -8.050 1.00 3.07 C ATOM 94 NZ LYS A 8 9.582 -12.468 -8.993 1.00 3.65 N ATOM 0 H LYS A 8 5.564 -10.232 -4.778 1.00 0.91 H new ATOM 0 HA LYS A 8 6.865 -11.496 -2.455 1.00 0.94 H new ATOM 0 HB2 LYS A 8 8.862 -11.868 -3.882 1.00 1.16 H new ATOM 0 HB3 LYS A 8 7.491 -12.829 -4.400 1.00 1.16 H new ATOM 0 HG2 LYS A 8 6.999 -11.070 -6.149 1.00 1.65 H new ATOM 0 HG3 LYS A 8 8.480 -10.256 -5.683 1.00 1.65 H new ATOM 0 HD2 LYS A 8 9.787 -12.291 -6.248 1.00 2.18 H new ATOM 0 HD3 LYS A 8 8.311 -13.125 -6.691 1.00 2.18 H new ATOM 0 HE2 LYS A 8 7.872 -11.363 -8.424 1.00 3.07 H new ATOM 0 HE3 LYS A 8 9.397 -10.605 -8.010 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 9.619 -12.028 -9.935 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 10.550 -12.639 -8.652 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 9.072 -13.372 -9.053 1.00 3.65 H new ATOM 108 N THR A 9 6.809 -8.573 -3.540 1.00 0.66 N ATOM 109 CA THR A 9 7.301 -7.211 -3.413 1.00 0.55 C ATOM 110 C THR A 9 6.583 -6.476 -2.284 1.00 0.42 C ATOM 111 O THR A 9 5.361 -6.558 -2.155 1.00 0.42 O ATOM 112 CB THR A 9 7.125 -6.436 -4.730 1.00 0.55 C ATOM 113 OG1 THR A 9 7.591 -7.233 -5.828 1.00 0.72 O ATOM 114 CG2 THR A 9 7.900 -5.125 -4.694 1.00 0.50 C ATOM 0 H THR A 9 5.867 -8.649 -3.924 1.00 0.66 H new ATOM 0 HA THR A 9 8.364 -7.267 -3.178 1.00 0.55 H new ATOM 0 HB THR A 9 6.066 -6.214 -4.858 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.475 -6.736 -6.665 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.761 -4.594 -5.636 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.535 -4.509 -3.873 1.00 0.50 H new ATOM 0 HG23 THR A 9 8.960 -5.333 -4.548 1.00 0.50 H new ATOM 122 N ILE A 10 7.349 -5.765 -1.466 1.00 0.39 N ATOM 123 CA ILE A 10 6.796 -5.060 -0.320 1.00 0.32 C ATOM 124 C ILE A 10 6.463 -3.604 -0.659 1.00 0.24 C ATOM 125 O ILE A 10 7.294 -2.855 -1.189 1.00 0.31 O ATOM 126 CB ILE A 10 7.758 -5.119 0.891 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.202 -4.295 2.057 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.155 -4.641 0.502 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.072 -4.326 3.296 1.00 1.06 C ATOM 0 H ILE A 10 8.358 -5.662 -1.577 1.00 0.39 H new ATOM 0 HA ILE A 10 5.869 -5.566 -0.052 1.00 0.32 H new ATOM 0 HB ILE A 10 7.839 -6.157 1.214 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.082 -3.261 1.734 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.209 -4.667 2.312 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.812 -4.692 1.370 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.550 -5.277 -0.290 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.102 -3.612 0.147 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.614 -3.720 4.078 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.172 -5.354 3.645 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.058 -3.926 3.058 1.00 1.06 H new ATOM 141 N GLY A 11 5.235 -3.215 -0.354 1.00 0.22 N ATOM 142 CA GLY A 11 4.790 -1.866 -0.603 1.00 0.32 C ATOM 143 C GLY A 11 3.980 -1.318 0.553 1.00 0.28 C ATOM 144 O GLY A 11 3.789 -1.993 1.566 1.00 0.36 O ATOM 0 H GLY A 11 4.532 -3.822 0.068 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.654 -1.225 -0.778 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.188 -1.844 -1.511 1.00 0.32 H new ATOM 148 N ILE A 12 3.500 -0.098 0.404 1.00 0.25 N ATOM 149 CA ILE A 12 2.714 0.547 1.441 1.00 0.25 C ATOM 150 C ILE A 12 1.263 0.674 0.975 1.00 0.22 C ATOM 151 O ILE A 12 0.993 1.004 -0.185 1.00 0.22 O ATOM 152 CB ILE A 12 3.328 1.923 1.823 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.614 2.562 3.030 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.330 2.863 0.628 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.369 3.367 2.694 1.00 0.29 C ATOM 0 H ILE A 12 3.642 0.470 -0.431 1.00 0.25 H new ATOM 0 HA ILE A 12 2.729 -0.065 2.343 1.00 0.25 H new ATOM 0 HB ILE A 12 4.361 1.745 2.122 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.339 1.772 3.729 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.320 3.213 3.546 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.764 3.820 0.918 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.920 2.426 -0.177 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.307 3.018 0.285 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.941 3.774 3.610 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.634 4.184 2.023 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.638 2.721 2.208 1.00 0.29 H new ATOM 167 N TYR A 13 0.339 0.377 1.874 1.00 0.24 N ATOM 168 CA TYR A 13 -1.072 0.327 1.542 1.00 0.23 C ATOM 169 C TYR A 13 -1.744 1.683 1.735 1.00 0.21 C ATOM 170 O TYR A 13 -1.833 2.193 2.853 1.00 0.26 O ATOM 171 CB TYR A 13 -1.761 -0.738 2.396 1.00 0.28 C ATOM 172 CG TYR A 13 -3.259 -0.802 2.204 1.00 0.32 C ATOM 173 CD1 TYR A 13 -3.813 -0.911 0.937 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.117 -0.743 3.294 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.179 -0.962 0.760 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.486 -0.797 3.124 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.010 -0.906 1.856 1.00 0.64 C ATOM 178 OH TYR A 13 -7.369 -0.964 1.680 1.00 0.80 O ATOM 0 H TYR A 13 0.546 0.165 2.850 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.166 0.065 0.488 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.332 -1.712 2.160 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.547 -0.542 3.447 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.164 -0.957 0.075 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.707 -0.654 4.289 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.595 -1.045 -0.233 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.142 -0.754 3.981 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.602 -1.788 1.203 1.00 0.80 H new ATOM 188 N TRP A 14 -2.222 2.250 0.641 1.00 0.20 N ATOM 189 CA TRP A 14 -2.933 3.514 0.677 1.00 0.20 C ATOM 190 C TRP A 14 -4.437 3.279 0.640 1.00 0.21 C ATOM 191 O TRP A 14 -4.979 2.830 -0.371 1.00 0.27 O ATOM 192 CB TRP A 14 -2.534 4.402 -0.506 1.00 0.23 C ATOM 193 CG TRP A 14 -1.109 4.863 -0.473 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.022 4.192 -0.945 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.623 6.105 0.043 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.113 4.937 -0.749 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.773 6.119 -0.143 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.229 7.211 0.648 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.568 7.193 0.254 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.439 8.276 1.040 1.00 0.45 C ATOM 201 CH2 TRP A 14 0.947 8.260 0.839 1.00 0.47 C ATOM 0 H TRP A 14 -2.128 1.849 -0.292 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.665 4.018 1.605 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.706 3.853 -1.432 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.186 5.275 -0.527 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.050 3.216 -1.406 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.058 4.657 -1.012 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.297 7.233 0.806 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.638 7.182 0.104 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.898 9.134 1.509 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.537 9.108 1.153 1.00 0.47 H new ATOM 212 N PHE A 15 -5.104 3.557 1.745 1.00 0.32 N ATOM 213 CA PHE A 15 -6.555 3.502 1.783 1.00 0.38 C ATOM 214 C PHE A 15 -7.111 4.919 1.737 1.00 0.41 C ATOM 215 O PHE A 15 -6.779 5.750 2.583 1.00 0.57 O ATOM 216 CB PHE A 15 -7.041 2.774 3.041 1.00 0.46 C ATOM 217 CG PHE A 15 -8.539 2.638 3.119 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.189 1.584 2.496 1.00 0.65 C ATOM 219 CD2 PHE A 15 -9.298 3.563 3.823 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.563 1.455 2.571 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.673 3.436 3.899 1.00 0.70 C ATOM 222 CZ PHE A 15 -11.306 2.398 3.253 1.00 0.75 C ATOM 0 H PHE A 15 -4.666 3.823 2.627 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.913 2.944 0.918 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.592 1.781 3.072 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.687 3.311 3.921 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.614 0.854 1.945 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.810 4.390 4.316 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -11.055 0.618 2.097 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -11.251 4.152 4.465 1.00 0.70 H new ATOM 0 HZ PHE A 15 -12.383 2.321 3.280 1.00 0.75 H new ATOM 232 N GLY A 16 -7.936 5.194 0.742 1.00 0.50 N ATOM 233 CA GLY A 16 -8.467 6.531 0.557 1.00 0.60 C ATOM 234 C GLY A 16 -8.187 7.041 -0.835 1.00 0.65 C ATOM 235 O GLY A 16 -8.976 7.793 -1.405 1.00 1.07 O ATOM 0 H GLY A 16 -8.251 4.511 0.053 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.542 6.526 0.736 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.025 7.206 1.290 1.00 0.60 H new ATOM 239 N THR A 17 -7.062 6.614 -1.387 1.00 0.46 N ATOM 240 CA THR A 17 -6.684 6.968 -2.743 1.00 0.47 C ATOM 241 C THR A 17 -6.504 5.709 -3.577 1.00 0.50 C ATOM 242 O THR A 17 -6.091 4.672 -3.062 1.00 0.57 O ATOM 243 CB THR A 17 -5.380 7.810 -2.779 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.938 7.988 -4.133 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.267 7.162 -1.966 1.00 0.47 C ATOM 0 H THR A 17 -6.389 6.015 -0.909 1.00 0.46 H new ATOM 0 HA THR A 17 -7.486 7.577 -3.160 1.00 0.47 H new ATOM 0 HB THR A 17 -5.608 8.779 -2.335 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.029 7.635 -4.230 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.372 7.782 -2.016 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.584 7.066 -0.927 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.048 6.174 -2.372 1.00 0.47 H new ATOM 253 N LYS A 18 -6.836 5.794 -4.857 1.00 0.58 N ATOM 254 CA LYS A 18 -6.633 4.675 -5.761 1.00 0.69 C ATOM 255 C LYS A 18 -5.492 4.985 -6.721 1.00 0.64 C ATOM 256 O LYS A 18 -5.318 4.322 -7.746 1.00 0.71 O ATOM 257 CB LYS A 18 -7.911 4.349 -6.539 1.00 0.91 C ATOM 258 CG LYS A 18 -8.414 5.486 -7.413 1.00 1.70 C ATOM 259 CD LYS A 18 -9.227 4.954 -8.579 1.00 2.32 C ATOM 260 CE LYS A 18 -8.368 4.087 -9.484 1.00 3.29 C ATOM 261 NZ LYS A 18 -9.154 3.457 -10.574 1.00 3.98 N ATOM 0 H LYS A 18 -7.245 6.622 -5.290 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.374 3.799 -5.167 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.729 3.476 -7.166 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.694 4.075 -5.832 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -9.025 6.164 -6.818 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.569 6.064 -7.787 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -10.071 4.374 -8.205 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.640 5.786 -9.150 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -7.573 4.694 -9.917 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -7.888 3.310 -8.890 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -8.525 2.876 -11.164 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -9.897 2.856 -10.164 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -9.592 4.197 -11.159 1.00 3.98 H new ATOM 275 N THR A 19 -4.726 6.008 -6.384 1.00 0.62 N ATOM 276 CA THR A 19 -3.565 6.380 -7.165 1.00 0.69 C ATOM 277 C THR A 19 -2.354 6.509 -6.248 1.00 0.60 C ATOM 278 O THR A 19 -2.459 7.034 -5.133 1.00 0.89 O ATOM 279 CB THR A 19 -3.802 7.696 -7.952 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.714 7.950 -8.852 1.00 1.60 O ATOM 281 CG2 THR A 19 -3.976 8.887 -7.023 1.00 1.50 C ATOM 0 H THR A 19 -4.891 6.598 -5.568 1.00 0.62 H new ATOM 0 HA THR A 19 -3.379 5.596 -7.900 1.00 0.69 H new ATOM 0 HB THR A 19 -4.723 7.566 -8.520 1.00 0.84 H new ATOM 0 HG1 THR A 19 -2.881 8.783 -9.341 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.140 9.788 -7.614 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.834 8.719 -6.373 1.00 1.50 H new ATOM 0 HG23 THR A 19 -3.079 9.009 -6.416 1.00 1.50 H new ATOM 289 N CYS A 20 -1.227 5.988 -6.698 1.00 0.60 N ATOM 290 CA CYS A 20 0.000 6.055 -5.928 1.00 0.62 C ATOM 291 C CYS A 20 0.657 7.418 -6.085 1.00 0.52 C ATOM 292 O CYS A 20 0.899 7.875 -7.204 1.00 0.65 O ATOM 293 CB CYS A 20 0.973 4.965 -6.372 1.00 0.87 C ATOM 294 SG CYS A 20 0.355 3.271 -6.131 1.00 0.91 S ATOM 0 H CYS A 20 -1.137 5.512 -7.596 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.253 5.901 -4.879 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.205 5.108 -7.427 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.907 5.081 -5.822 1.00 0.87 H new ATOM 299 N PRO A 21 0.938 8.087 -4.961 1.00 0.45 N ATOM 300 CA PRO A 21 1.674 9.348 -4.956 1.00 0.56 C ATOM 301 C PRO A 21 3.083 9.155 -5.514 1.00 0.71 C ATOM 302 O PRO A 21 3.991 8.727 -4.799 1.00 0.82 O ATOM 303 CB PRO A 21 1.728 9.740 -3.471 1.00 0.62 C ATOM 304 CG PRO A 21 0.681 8.919 -2.797 1.00 0.51 C ATOM 305 CD PRO A 21 0.549 7.663 -3.606 1.00 0.49 C ATOM 0 HA PRO A 21 1.203 10.111 -5.576 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.713 9.541 -3.049 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.535 10.805 -3.340 1.00 0.62 H new ATOM 0 HG2 PRO A 21 0.966 8.692 -1.770 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.267 9.456 -2.754 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.199 6.873 -3.230 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.470 7.276 -3.583 1.00 0.49 H new ATOM 313 N SER A 22 3.260 9.469 -6.796 1.00 0.99 N ATOM 314 CA SER A 22 4.513 9.193 -7.492 1.00 1.26 C ATOM 315 C SER A 22 5.640 10.111 -7.040 1.00 1.32 C ATOM 316 O SER A 22 6.755 10.052 -7.554 1.00 1.83 O ATOM 317 CB SER A 22 4.303 9.283 -9.006 1.00 1.68 C ATOM 318 OG SER A 22 3.405 10.335 -9.335 1.00 2.07 O ATOM 0 H SER A 22 2.549 9.916 -7.374 1.00 0.99 H new ATOM 0 HA SER A 22 4.817 8.178 -7.236 1.00 1.26 H new ATOM 0 HB2 SER A 22 5.260 9.450 -9.500 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.912 8.336 -9.379 1.00 1.68 H new ATOM 0 HG SER A 22 3.288 10.373 -10.307 1.00 2.07 H new ATOM 324 N ASN A 23 5.349 10.934 -6.056 1.00 1.04 N ATOM 325 CA ASN A 23 6.355 11.786 -5.437 1.00 1.20 C ATOM 326 C ASN A 23 7.170 10.965 -4.441 1.00 1.07 C ATOM 327 O ASN A 23 8.261 11.357 -4.034 1.00 1.27 O ATOM 328 CB ASN A 23 5.690 12.979 -4.737 1.00 1.39 C ATOM 329 CG ASN A 23 4.782 12.562 -3.595 1.00 1.32 C ATOM 330 OD1 ASN A 23 3.617 12.226 -3.805 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.302 12.608 -2.380 1.00 1.61 N ATOM 0 H ASN A 23 4.414 11.035 -5.660 1.00 1.04 H new ATOM 0 HA ASN A 23 7.020 12.175 -6.208 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.462 13.647 -4.355 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.111 13.545 -5.467 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.732 12.359 -1.572 1.00 1.61 H new ATOM 0 HD22 ASN A 23 6.273 12.892 -2.251 1.00 1.61 H new ATOM 338 N ARG A 24 6.627 9.806 -4.073 1.00 0.95 N ATOM 339 CA ARG A 24 7.301 8.882 -3.165 1.00 1.02 C ATOM 340 C ARG A 24 8.222 7.941 -3.931 1.00 1.13 C ATOM 341 O ARG A 24 9.029 7.229 -3.338 1.00 1.71 O ATOM 342 CB ARG A 24 6.277 8.053 -2.386 1.00 1.06 C ATOM 343 CG ARG A 24 5.482 8.837 -1.362 1.00 1.42 C ATOM 344 CD ARG A 24 6.300 9.101 -0.111 1.00 1.41 C ATOM 345 NE ARG A 24 5.532 9.814 0.905 1.00 2.03 N ATOM 346 CZ ARG A 24 5.564 9.519 2.205 1.00 2.71 C ATOM 347 NH1 ARG A 24 6.339 8.538 2.654 1.00 3.19 N ATOM 348 NH2 ARG A 24 4.833 10.223 3.057 1.00 3.39 N ATOM 0 H ARG A 24 5.714 9.483 -4.393 1.00 0.95 H new ATOM 0 HA ARG A 24 7.895 9.476 -2.470 1.00 1.02 H new ATOM 0 HB2 ARG A 24 5.584 7.597 -3.093 1.00 1.06 H new ATOM 0 HB3 ARG A 24 6.797 7.240 -1.879 1.00 1.06 H new ATOM 0 HG2 ARG A 24 5.161 9.784 -1.796 1.00 1.42 H new ATOM 0 HG3 ARG A 24 4.580 8.285 -1.099 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.652 8.154 0.299 1.00 1.41 H new ATOM 0 HD3 ARG A 24 7.184 9.683 -0.372 1.00 1.41 H new ATOM 0 HE ARG A 24 4.935 10.584 0.603 1.00 2.03 H new ATOM 0 HH11 ARG A 24 6.915 8.004 2.003 1.00 3.19 H new ATOM 0 HH12 ARG A 24 6.358 8.318 3.650 1.00 3.19 H new ATOM 0 HH21 ARG A 24 4.249 10.987 2.718 1.00 3.39 H new ATOM 0 HH22 ARG A 24 4.854 10.001 4.052 1.00 3.39 H new ATOM 362 N GLY A 25 8.084 7.933 -5.251 1.00 0.93 N ATOM 363 CA GLY A 25 8.920 7.087 -6.084 1.00 1.10 C ATOM 364 C GLY A 25 8.410 5.663 -6.191 1.00 0.81 C ATOM 365 O GLY A 25 9.201 4.722 -6.275 1.00 0.78 O ATOM 0 H GLY A 25 7.406 8.499 -5.762 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.983 7.520 -7.083 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.932 7.074 -5.678 1.00 1.10 H new ATOM 369 N TYR A 26 7.094 5.495 -6.165 1.00 0.71 N ATOM 370 CA TYR A 26 6.498 4.174 -6.344 1.00 0.50 C ATOM 371 C TYR A 26 6.659 3.715 -7.787 1.00 0.49 C ATOM 372 O TYR A 26 6.467 4.492 -8.721 1.00 0.71 O ATOM 373 CB TYR A 26 5.018 4.186 -5.962 1.00 0.51 C ATOM 374 CG TYR A 26 4.771 4.583 -4.527 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.391 3.909 -3.484 1.00 1.52 C ATOM 376 CD2 TYR A 26 3.908 5.625 -4.214 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.157 4.261 -2.170 1.00 2.35 C ATOM 378 CE2 TYR A 26 3.672 5.983 -2.904 1.00 2.02 C ATOM 379 CZ TYR A 26 4.340 5.330 -1.887 1.00 2.61 C ATOM 380 OH TYR A 26 4.049 5.646 -0.577 1.00 3.45 O ATOM 0 H TYR A 26 6.422 6.249 -6.023 1.00 0.71 H new ATOM 0 HA TYR A 26 7.017 3.476 -5.687 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.487 4.876 -6.618 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.598 3.195 -6.134 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.067 3.096 -3.704 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.414 6.163 -5.009 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.613 3.700 -1.368 1.00 2.35 H new ATOM 0 HE2 TYR A 26 2.969 6.770 -2.674 1.00 2.02 H new ATOM 0 HH TYR A 26 3.108 5.910 -0.505 1.00 3.45 H new ATOM 390 N THR A 27 7.011 2.453 -7.961 1.00 0.41 N ATOM 391 CA THR A 27 7.261 1.911 -9.283 1.00 0.53 C ATOM 392 C THR A 27 6.059 1.117 -9.787 1.00 0.45 C ATOM 393 O THR A 27 5.654 1.252 -10.941 1.00 0.67 O ATOM 394 CB THR A 27 8.510 1.004 -9.278 1.00 0.66 C ATOM 395 OG1 THR A 27 9.595 1.668 -8.606 1.00 1.18 O ATOM 396 CG2 THR A 27 8.930 0.651 -10.697 1.00 1.33 C ATOM 0 H THR A 27 7.130 1.784 -7.201 1.00 0.41 H new ATOM 0 HA THR A 27 7.434 2.753 -9.953 1.00 0.53 H new ATOM 0 HB THR A 27 8.261 0.084 -8.750 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.384 1.087 -8.605 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.812 0.011 -10.667 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.117 0.125 -11.197 1.00 1.33 H new ATOM 0 HG23 THR A 27 9.162 1.564 -11.245 1.00 1.33 H new ATOM 404 N GLY A 28 5.474 0.308 -8.911 1.00 0.29 N ATOM 405 CA GLY A 28 4.356 -0.522 -9.303 1.00 0.31 C ATOM 406 C GLY A 28 3.256 -0.526 -8.266 1.00 0.29 C ATOM 407 O GLY A 28 3.467 -0.106 -7.125 1.00 0.35 O ATOM 0 H GLY A 28 5.756 0.214 -7.935 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.957 -0.166 -10.252 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.703 -1.542 -9.466 1.00 0.31 H new ATOM 411 N SER A 29 2.086 -1.013 -8.647 1.00 0.31 N ATOM 412 CA SER A 29 0.940 -1.002 -7.758 1.00 0.34 C ATOM 413 C SER A 29 0.179 -2.323 -7.820 1.00 0.37 C ATOM 414 O SER A 29 0.334 -3.099 -8.766 1.00 0.52 O ATOM 415 CB SER A 29 0.011 0.149 -8.141 1.00 0.43 C ATOM 416 OG SER A 29 0.738 1.351 -8.325 1.00 0.96 O ATOM 0 H SER A 29 1.907 -1.420 -9.565 1.00 0.31 H new ATOM 0 HA SER A 29 1.297 -0.866 -6.737 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.523 -0.100 -9.058 1.00 0.43 H new ATOM 0 HB3 SER A 29 -0.739 0.289 -7.363 1.00 0.43 H new ATOM 0 HG SER A 29 0.881 1.783 -7.457 1.00 0.96 H new ATOM 422 N CYS A 30 -0.621 -2.576 -6.794 1.00 0.34 N ATOM 423 CA CYS A 30 -1.484 -3.747 -6.745 1.00 0.40 C ATOM 424 C CYS A 30 -2.820 -3.384 -6.111 1.00 0.37 C ATOM 425 O CYS A 30 -2.877 -2.541 -5.214 1.00 0.43 O ATOM 426 CB CYS A 30 -0.821 -4.873 -5.953 1.00 0.55 C ATOM 427 SG CYS A 30 0.683 -5.547 -6.733 1.00 1.01 S ATOM 0 H CYS A 30 -0.690 -1.975 -5.972 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.653 -4.093 -7.765 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -0.567 -4.503 -4.959 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.541 -5.681 -5.819 1.00 0.55 H new ATOM 432 N GLY A 31 -3.888 -4.009 -6.584 1.00 0.39 N ATOM 433 CA GLY A 31 -5.209 -3.724 -6.066 1.00 0.40 C ATOM 434 C GLY A 31 -5.459 -4.390 -4.729 1.00 0.40 C ATOM 435 O GLY A 31 -5.199 -5.581 -4.562 1.00 0.49 O ATOM 0 H GLY A 31 -3.862 -4.713 -7.322 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.331 -2.646 -5.961 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.958 -4.061 -6.783 1.00 0.40 H new ATOM 439 N TYR A 32 -5.957 -3.619 -3.775 1.00 0.38 N ATOM 440 CA TYR A 32 -6.236 -4.134 -2.446 1.00 0.42 C ATOM 441 C TYR A 32 -7.674 -3.792 -2.063 1.00 0.42 C ATOM 442 O TYR A 32 -8.352 -3.071 -2.797 1.00 0.41 O ATOM 443 CB TYR A 32 -5.243 -3.539 -1.442 1.00 0.47 C ATOM 444 CG TYR A 32 -4.824 -4.490 -0.340 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.892 -5.492 -0.587 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.337 -4.379 0.946 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.489 -6.357 0.413 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.941 -5.241 1.950 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.016 -6.228 1.678 1.00 1.34 C ATOM 450 OH TYR A 32 -3.607 -7.080 2.677 1.00 1.75 O ATOM 0 H TYR A 32 -6.177 -2.631 -3.898 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.122 -5.218 -2.436 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.354 -3.211 -1.980 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.688 -2.652 -0.991 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.476 -5.596 -1.578 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.058 -3.605 1.165 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -2.765 -7.130 0.203 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -5.353 -5.143 2.943 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.073 -6.856 3.509 1.00 1.75 H new ATOM 460 N PHE A 33 -8.117 -4.304 -0.921 1.00 0.48 N ATOM 461 CA PHE A 33 -9.505 -4.170 -0.474 1.00 0.54 C ATOM 462 C PHE A 33 -9.915 -2.710 -0.316 1.00 0.56 C ATOM 463 O PHE A 33 -9.735 -2.117 0.749 1.00 1.24 O ATOM 464 CB PHE A 33 -9.693 -4.906 0.852 1.00 0.64 C ATOM 465 CG PHE A 33 -9.323 -6.358 0.779 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.144 -7.263 0.125 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.166 -6.822 1.381 1.00 1.38 C ATOM 468 CE1 PHE A 33 -9.815 -8.603 0.071 1.00 1.63 C ATOM 469 CE2 PHE A 33 -7.831 -8.160 1.326 1.00 1.86 C ATOM 470 CZ PHE A 33 -8.620 -9.040 0.616 1.00 1.96 C ATOM 0 H PHE A 33 -7.525 -4.826 -0.275 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.144 -4.612 -1.239 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.088 -4.421 1.618 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.733 -4.818 1.165 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.051 -6.916 -0.348 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.519 -6.130 1.899 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -10.488 -9.308 -0.395 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -6.951 -8.518 1.839 1.00 1.86 H new ATOM 0 HZ PHE A 33 -8.307 -10.065 0.486 1.00 1.96 H new ATOM 480 N LEU A 34 -10.489 -2.154 -1.385 1.00 0.56 N ATOM 481 CA LEU A 34 -10.895 -0.751 -1.431 1.00 0.53 C ATOM 482 C LEU A 34 -9.696 0.163 -1.211 1.00 0.43 C ATOM 483 O LEU A 34 -9.818 1.239 -0.629 1.00 0.49 O ATOM 484 CB LEU A 34 -11.990 -0.462 -0.401 1.00 0.63 C ATOM 485 CG LEU A 34 -13.298 -1.229 -0.610 1.00 0.92 C ATOM 486 CD1 LEU A 34 -14.295 -0.890 0.484 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.889 -0.921 -1.977 1.00 1.57 C ATOM 0 H LEU A 34 -10.685 -2.667 -2.245 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.303 -0.551 -2.422 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.604 -0.696 0.591 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -12.207 0.606 -0.415 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.079 -2.296 -0.562 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -15.219 -1.445 0.319 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.877 -1.161 1.454 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -14.506 0.179 0.466 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.818 -1.476 -2.105 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -14.091 0.147 -2.054 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.182 -1.213 -2.753 1.00 1.57 H new ATOM 499 N GLY A 35 -8.539 -0.277 -1.680 1.00 0.34 N ATOM 500 CA GLY A 35 -7.334 0.508 -1.539 1.00 0.34 C ATOM 501 C GLY A 35 -6.276 0.083 -2.527 1.00 0.28 C ATOM 502 O GLY A 35 -6.485 -0.859 -3.297 1.00 0.33 O ATOM 0 H GLY A 35 -8.414 -1.169 -2.158 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.567 1.563 -1.686 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.948 0.405 -0.525 1.00 0.34 H new ATOM 506 N ILE A 36 -5.140 0.757 -2.514 1.00 0.24 N ATOM 507 CA ILE A 36 -4.079 0.447 -3.453 1.00 0.23 C ATOM 508 C ILE A 36 -2.765 0.164 -2.723 1.00 0.22 C ATOM 509 O ILE A 36 -2.392 0.863 -1.778 1.00 0.26 O ATOM 510 CB ILE A 36 -3.890 1.584 -4.487 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.873 1.178 -5.555 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.468 2.880 -3.808 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.719 2.203 -6.655 1.00 0.37 C ATOM 0 H ILE A 36 -4.930 1.518 -1.868 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.374 -0.453 -3.992 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.850 1.758 -4.973 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.905 1.015 -5.081 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.177 0.228 -5.994 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.343 3.660 -4.559 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.234 3.183 -3.094 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.525 2.726 -3.284 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.983 1.852 -7.379 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.677 2.349 -7.153 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.385 3.148 -6.227 1.00 0.37 H new ATOM 525 N CYS A 37 -2.088 -0.888 -3.148 1.00 0.24 N ATOM 526 CA CYS A 37 -0.799 -1.255 -2.586 1.00 0.27 C ATOM 527 C CYS A 37 0.314 -0.721 -3.482 1.00 0.24 C ATOM 528 O CYS A 37 0.488 -1.188 -4.609 1.00 0.33 O ATOM 529 CB CYS A 37 -0.699 -2.779 -2.448 1.00 0.37 C ATOM 530 SG CYS A 37 0.823 -3.367 -1.635 1.00 1.11 S ATOM 0 H CYS A 37 -2.413 -1.509 -3.888 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.696 -0.816 -1.594 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.559 -3.137 -1.882 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.761 -3.226 -3.440 1.00 0.37 H new ATOM 535 N CYS A 38 1.046 0.268 -2.993 1.00 0.23 N ATOM 536 CA CYS A 38 2.061 0.935 -3.795 1.00 0.25 C ATOM 537 C CYS A 38 3.458 0.514 -3.368 1.00 0.20 C ATOM 538 O CYS A 38 3.840 0.691 -2.211 1.00 0.21 O ATOM 539 CB CYS A 38 1.910 2.449 -3.666 1.00 0.35 C ATOM 540 SG CYS A 38 0.258 3.066 -4.117 1.00 1.14 S ATOM 0 H CYS A 38 0.956 0.627 -2.043 1.00 0.23 H new ATOM 0 HA CYS A 38 1.922 0.644 -4.836 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.128 2.740 -2.638 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.653 2.934 -4.299 1.00 0.35 H new ATOM 545 N TYR A 39 4.220 -0.031 -4.304 1.00 0.21 N ATOM 546 CA TYR A 39 5.569 -0.491 -4.015 1.00 0.21 C ATOM 547 C TYR A 39 6.567 0.073 -5.024 1.00 0.25 C ATOM 548 O TYR A 39 6.187 0.449 -6.136 1.00 0.29 O ATOM 549 CB TYR A 39 5.626 -2.023 -4.004 1.00 0.24 C ATOM 550 CG TYR A 39 5.088 -2.680 -5.253 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.883 -2.803 -6.380 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.784 -3.158 -5.311 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.401 -3.382 -7.530 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.291 -3.737 -6.463 1.00 0.41 C ATOM 555 CZ TYR A 39 4.096 -3.925 -7.524 1.00 0.46 C ATOM 556 OH TYR A 39 3.621 -4.422 -8.721 1.00 0.57 O ATOM 0 H TYR A 39 3.926 -0.166 -5.272 1.00 0.21 H new ATOM 0 HA TYR A 39 5.844 -0.127 -3.025 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.661 -2.334 -3.862 1.00 0.24 H new ATOM 0 HB3 TYR A 39 5.063 -2.389 -3.145 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.899 -2.438 -6.355 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.148 -3.075 -4.442 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.009 -3.421 -8.422 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.256 -4.040 -6.513 1.00 0.41 H new ATOM 0 HH TYR A 39 2.714 -4.770 -8.594 1.00 0.57 H new ATOM 566 N PRO A 40 7.859 0.149 -4.662 1.00 0.28 N ATOM 567 CA PRO A 40 8.363 -0.252 -3.338 1.00 0.27 C ATOM 568 C PRO A 40 7.822 0.634 -2.219 1.00 0.31 C ATOM 569 O PRO A 40 7.481 1.795 -2.448 1.00 0.48 O ATOM 570 CB PRO A 40 9.883 -0.079 -3.455 1.00 0.45 C ATOM 571 CG PRO A 40 10.160 0.008 -4.915 1.00 0.46 C ATOM 572 CD PRO A 40 8.942 0.630 -5.526 1.00 0.36 C ATOM 0 HA PRO A 40 8.054 -1.266 -3.083 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.217 0.820 -2.938 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.410 -0.920 -3.005 1.00 0.45 H new ATOM 0 HG2 PRO A 40 11.046 0.612 -5.109 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.348 -0.979 -5.337 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.003 1.718 -5.529 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.803 0.315 -6.560 1.00 0.36 H new ATOM 580 N VAL A 41 7.711 0.065 -1.023 1.00 0.32 N ATOM 581 CA VAL A 41 7.246 0.810 0.141 1.00 0.50 C ATOM 582 C VAL A 41 8.183 1.979 0.471 1.00 0.62 C ATOM 583 O VAL A 41 9.225 1.801 1.106 1.00 0.74 O ATOM 584 CB VAL A 41 7.072 -0.117 1.372 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.331 -0.930 1.640 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.680 0.684 2.606 1.00 1.13 C ATOM 0 H VAL A 41 7.937 -0.912 -0.835 1.00 0.32 H new ATOM 0 HA VAL A 41 6.270 1.224 -0.111 1.00 0.50 H new ATOM 0 HB VAL A 41 6.266 -0.814 1.144 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.174 -1.568 2.509 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.556 -1.549 0.771 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.166 -0.256 1.831 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.564 0.011 3.455 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.457 1.416 2.827 1.00 1.13 H new ATOM 0 HG23 VAL A 41 5.738 1.200 2.421 1.00 1.13 H new