USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 THR OG1 : rot 106:sc= 1.36 USER MOD Set 1.2: A 52 THR OG1 : rot 180:sc= 1.05 USER MOD Set 2.1: A 34 TYR OH : rot 180:sc= 0.0706 USER MOD Set 2.2: A 38 ASN : amide:sc= 0.149 X(o=0.22,f=0.21) USER MOD Set 3.1: A 9 ASN : amide:sc= 0.177 K(o=0.18,f=-0.42) USER MOD Set 3.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 20:sc= 0.332 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= 0.018 (180deg=0.011) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 1.1 (180deg=0.649) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -128:sc= 0.204 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -170:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.039) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.057 K(o=-0.057,f=-0.67) USER MOD Single : A 36 ASN : amide:sc=-0.00408 K(o=-0.0041,f=-1.9!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 3 -11.196 -0.186 4.601 1.00 0.00 N ATOM 26 CA THR A 3 -9.900 0.017 5.226 1.00 0.00 C ATOM 27 C THR A 3 -8.916 -0.893 4.498 1.00 0.00 C ATOM 28 O THR A 3 -9.066 -2.117 4.530 1.00 0.00 O ATOM 29 CB THR A 3 -9.986 -0.325 6.725 1.00 0.00 C ATOM 30 OG1 THR A 3 -11.177 0.169 7.305 1.00 0.00 O ATOM 31 CG2 THR A 3 -8.784 0.227 7.491 1.00 0.00 C ATOM 0 HA THR A 3 -9.573 1.054 5.155 1.00 0.00 H new ATOM 0 HB THR A 3 -9.986 -1.413 6.797 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.837 0.342 6.601 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.875 -0.031 8.546 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.867 -0.205 7.089 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.751 1.311 7.385 1.00 0.00 H new ATOM 39 N TYR A 4 -7.926 -0.305 3.833 1.00 0.00 N ATOM 40 CA TYR A 4 -6.921 -1.038 3.085 1.00 0.00 C ATOM 41 C TYR A 4 -5.705 -1.233 3.984 1.00 0.00 C ATOM 42 O TYR A 4 -5.293 -0.316 4.700 1.00 0.00 O ATOM 43 CB TYR A 4 -6.550 -0.253 1.823 1.00 0.00 C ATOM 44 CG TYR A 4 -7.676 -0.151 0.813 1.00 0.00 C ATOM 45 CD1 TYR A 4 -8.644 0.866 0.931 1.00 0.00 C ATOM 46 CD2 TYR A 4 -7.775 -1.099 -0.223 1.00 0.00 C ATOM 47 CE1 TYR A 4 -9.716 0.931 0.024 1.00 0.00 C ATOM 48 CE2 TYR A 4 -8.832 -1.026 -1.146 1.00 0.00 C ATOM 49 CZ TYR A 4 -9.809 -0.015 -1.021 1.00 0.00 C ATOM 50 OH TYR A 4 -10.857 0.019 -1.883 1.00 0.00 O ATOM 0 H TYR A 4 -7.801 0.707 3.801 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.301 -2.012 2.777 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.239 0.752 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.692 -0.729 1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.562 1.598 1.721 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.038 -1.883 -0.308 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.466 1.702 0.126 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.897 -1.743 -1.951 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.763 -0.702 -2.540 1.00 0.00 H new ATOM 60 N LYS A 5 -5.157 -2.448 3.956 1.00 0.00 N ATOM 61 CA LYS A 5 -3.992 -2.862 4.725 1.00 0.00 C ATOM 62 C LYS A 5 -2.784 -2.689 3.824 1.00 0.00 C ATOM 63 O LYS A 5 -2.647 -3.432 2.854 1.00 0.00 O ATOM 64 CB LYS A 5 -4.157 -4.316 5.190 1.00 0.00 C ATOM 65 CG LYS A 5 -5.389 -4.535 6.083 1.00 0.00 C ATOM 66 CD LYS A 5 -5.691 -6.031 6.179 1.00 0.00 C ATOM 67 CE LYS A 5 -6.938 -6.266 7.033 1.00 0.00 C ATOM 68 NZ LYS A 5 -7.356 -7.679 6.997 1.00 0.00 N ATOM 0 H LYS A 5 -5.530 -3.197 3.373 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.870 -2.259 5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.231 -4.963 4.316 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.263 -4.619 5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.208 -4.125 7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.248 -4.006 5.671 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.842 -6.443 5.181 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.840 -6.554 6.615 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.737 -5.971 8.063 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.751 -5.635 6.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.284 -7.778 7.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.424 -7.996 6.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.656 -8.261 7.500 1.00 0.00 H new ATOM 82 N LEU A 6 -1.971 -1.673 4.087 1.00 0.00 N ATOM 83 CA LEU A 6 -0.780 -1.367 3.313 1.00 0.00 C ATOM 84 C LEU A 6 0.406 -2.113 3.921 1.00 0.00 C ATOM 85 O LEU A 6 0.669 -1.949 5.115 1.00 0.00 O ATOM 86 CB LEU A 6 -0.530 0.151 3.364 1.00 0.00 C ATOM 87 CG LEU A 6 0.192 0.775 2.149 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.070 1.934 2.635 1.00 0.00 C ATOM 89 CD2 LEU A 6 1.009 -0.162 1.258 1.00 0.00 C ATOM 0 H LEU A 6 -2.127 -1.027 4.861 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.908 -1.676 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.491 0.651 3.482 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.055 0.370 4.257 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.614 1.103 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.585 2.382 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.446 2.685 3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.805 1.560 3.348 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.460 0.409 0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.794 -0.634 1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.356 -0.930 0.843 1.00 0.00 H new ATOM 101 N ILE A 7 1.096 -2.950 3.148 1.00 0.00 N ATOM 102 CA ILE A 7 2.266 -3.705 3.585 1.00 0.00 C ATOM 103 C ILE A 7 3.396 -3.290 2.638 1.00 0.00 C ATOM 104 O ILE A 7 3.264 -3.392 1.418 1.00 0.00 O ATOM 105 CB ILE A 7 2.014 -5.234 3.612 1.00 0.00 C ATOM 106 CG1 ILE A 7 1.008 -5.693 4.695 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.328 -5.991 3.901 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.470 -5.440 4.382 1.00 0.00 C ATOM 0 H ILE A 7 0.849 -3.125 2.174 1.00 0.00 H new ATOM 0 HA ILE A 7 2.526 -3.477 4.619 1.00 0.00 H new ATOM 0 HB ILE A 7 1.602 -5.460 2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.147 -6.761 4.863 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.254 -5.188 5.629 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.134 -7.064 3.917 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.057 -5.765 3.122 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.722 -5.679 4.868 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.084 -5.800 5.208 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.635 -4.371 4.247 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.744 -5.968 3.469 1.00 0.00 H new ATOM 120 N LEU A 8 4.479 -2.757 3.198 1.00 0.00 N ATOM 121 CA LEU A 8 5.664 -2.313 2.478 1.00 0.00 C ATOM 122 C LEU A 8 6.697 -3.409 2.677 1.00 0.00 C ATOM 123 O LEU A 8 7.143 -3.637 3.803 1.00 0.00 O ATOM 124 CB LEU A 8 6.173 -0.970 3.045 1.00 0.00 C ATOM 125 CG LEU A 8 5.643 0.297 2.344 1.00 0.00 C ATOM 126 CD1 LEU A 8 4.135 0.264 2.136 1.00 0.00 C ATOM 127 CD2 LEU A 8 5.986 1.541 3.171 1.00 0.00 C ATOM 0 H LEU A 8 4.556 -2.618 4.206 1.00 0.00 H new ATOM 0 HA LEU A 8 5.456 -2.146 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.905 -0.918 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.262 -0.964 2.992 1.00 0.00 H new ATOM 0 HG LEU A 8 6.125 0.333 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.816 1.180 1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.872 -0.595 1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.636 0.183 3.102 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.607 2.429 2.666 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.528 1.460 4.157 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.068 1.619 3.279 1.00 0.00 H new ATOM 139 N ASN A 9 7.061 -4.099 1.600 1.00 0.00 N ATOM 140 CA ASN A 9 8.043 -5.171 1.586 1.00 0.00 C ATOM 141 C ASN A 9 9.131 -4.659 0.643 1.00 0.00 C ATOM 142 O ASN A 9 9.169 -5.007 -0.536 1.00 0.00 O ATOM 143 CB ASN A 9 7.353 -6.471 1.137 1.00 0.00 C ATOM 144 CG ASN A 9 8.258 -7.691 1.216 1.00 0.00 C ATOM 145 OD1 ASN A 9 8.089 -8.545 2.085 1.00 0.00 O ATOM 146 ND2 ASN A 9 9.216 -7.828 0.330 1.00 0.00 N ATOM 0 H ASN A 9 6.663 -3.917 0.679 1.00 0.00 H new ATOM 0 HA ASN A 9 8.485 -5.415 2.552 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.473 -6.640 1.757 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.003 -6.353 0.112 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.825 -8.646 0.360 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.352 -7.117 -0.388 1.00 0.00 H new ATOM 153 N GLY A 10 9.980 -3.778 1.175 1.00 0.00 N ATOM 154 CA GLY A 10 11.068 -3.145 0.450 1.00 0.00 C ATOM 155 C GLY A 10 12.296 -4.033 0.325 1.00 0.00 C ATOM 156 O GLY A 10 12.302 -5.167 0.804 1.00 0.00 O ATOM 0 H GLY A 10 9.923 -3.481 2.149 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.722 -2.871 -0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.345 -2.221 0.957 1.00 0.00 H new ATOM 160 N LYS A 11 13.346 -3.512 -0.319 1.00 0.00 N ATOM 161 CA LYS A 11 14.603 -4.242 -0.522 1.00 0.00 C ATOM 162 C LYS A 11 15.591 -4.074 0.636 1.00 0.00 C ATOM 163 O LYS A 11 16.635 -4.735 0.635 1.00 0.00 O ATOM 164 CB LYS A 11 15.247 -3.907 -1.886 1.00 0.00 C ATOM 165 CG LYS A 11 15.887 -2.505 -2.017 1.00 0.00 C ATOM 166 CD LYS A 11 14.928 -1.469 -2.616 1.00 0.00 C ATOM 167 CE LYS A 11 15.377 -0.032 -2.306 1.00 0.00 C ATOM 168 NZ LYS A 11 14.352 0.971 -2.672 1.00 0.00 N ATOM 0 H LYS A 11 13.349 -2.572 -0.715 1.00 0.00 H new ATOM 0 HA LYS A 11 14.339 -5.299 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.013 -4.654 -2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.484 -4.008 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.213 -2.166 -1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.777 -2.574 -2.642 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.871 -1.607 -3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.925 -1.630 -2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.602 0.054 -1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.300 0.182 -2.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.760 1.925 -2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.031 0.800 -3.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.543 0.894 -2.023 1.00 0.00 H new ATOM 182 N THR A 12 15.304 -3.186 1.592 1.00 0.00 N ATOM 183 CA THR A 12 16.174 -2.933 2.740 1.00 0.00 C ATOM 184 C THR A 12 15.380 -2.716 4.040 1.00 0.00 C ATOM 185 O THR A 12 15.957 -2.858 5.122 1.00 0.00 O ATOM 186 CB THR A 12 17.078 -1.705 2.447 1.00 0.00 C ATOM 187 OG1 THR A 12 17.623 -1.725 1.139 1.00 0.00 O ATOM 188 CG2 THR A 12 18.268 -1.610 3.409 1.00 0.00 C ATOM 0 H THR A 12 14.456 -2.620 1.590 1.00 0.00 H new ATOM 0 HA THR A 12 16.791 -3.819 2.890 1.00 0.00 H new ATOM 0 HB THR A 12 16.413 -0.850 2.570 1.00 0.00 H new ATOM 0 HG1 THR A 12 18.182 -0.931 1.005 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.868 -0.734 3.161 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.903 -1.521 4.432 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.881 -2.507 3.319 1.00 0.00 H new ATOM 196 N LEU A 13 14.097 -2.335 3.973 1.00 0.00 N ATOM 197 CA LEU A 13 13.239 -2.071 5.128 1.00 0.00 C ATOM 198 C LEU A 13 11.785 -2.458 4.839 1.00 0.00 C ATOM 199 O LEU A 13 11.426 -2.699 3.683 1.00 0.00 O ATOM 200 CB LEU A 13 13.379 -0.587 5.547 1.00 0.00 C ATOM 201 CG LEU A 13 12.793 0.531 4.645 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.192 0.461 3.165 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.274 0.667 4.758 1.00 0.00 C ATOM 0 H LEU A 13 13.616 -2.199 3.084 1.00 0.00 H new ATOM 0 HA LEU A 13 13.561 -2.692 5.964 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.922 -0.483 6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.443 -0.383 5.667 1.00 0.00 H new ATOM 0 HG LEU A 13 13.263 1.426 5.054 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.730 1.287 2.624 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.276 0.531 3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.854 -0.485 2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.930 1.466 4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.802 -0.271 4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.005 0.903 5.788 1.00 0.00 H new ATOM 215 N LYS A 14 10.938 -2.461 5.876 1.00 0.00 N ATOM 216 CA LYS A 14 9.515 -2.804 5.790 1.00 0.00 C ATOM 217 C LYS A 14 8.626 -1.825 6.549 1.00 0.00 C ATOM 218 O LYS A 14 9.134 -1.063 7.381 1.00 0.00 O ATOM 219 CB LYS A 14 9.288 -4.210 6.354 1.00 0.00 C ATOM 220 CG LYS A 14 9.898 -5.301 5.472 1.00 0.00 C ATOM 221 CD LYS A 14 9.379 -6.656 5.948 1.00 0.00 C ATOM 222 CE LYS A 14 9.624 -7.713 4.877 1.00 0.00 C ATOM 223 NZ LYS A 14 8.883 -8.949 5.177 1.00 0.00 N ATOM 0 H LYS A 14 11.232 -2.218 6.822 1.00 0.00 H new ATOM 0 HA LYS A 14 9.242 -2.756 4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.720 -4.271 7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.218 -4.388 6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.630 -5.138 4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.986 -5.271 5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.879 -6.941 6.874 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.314 -6.590 6.168 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.318 -7.328 3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.690 -7.930 4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.066 -9.653 4.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.194 -9.326 6.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.864 -8.743 5.215 1.00 0.00 H new ATOM 237 N GLY A 15 7.317 -1.861 6.304 1.00 0.00 N ATOM 238 CA GLY A 15 6.328 -1.005 6.946 1.00 0.00 C ATOM 239 C GLY A 15 4.949 -1.656 6.883 1.00 0.00 C ATOM 240 O GLY A 15 4.713 -2.522 6.038 1.00 0.00 O ATOM 0 H GLY A 15 6.905 -2.508 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.608 -0.829 7.985 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.302 -0.033 6.453 1.00 0.00 H new ATOM 244 N GLU A 16 4.024 -1.239 7.747 1.00 0.00 N ATOM 245 CA GLU A 16 2.664 -1.764 7.792 1.00 0.00 C ATOM 246 C GLU A 16 1.747 -0.670 8.350 1.00 0.00 C ATOM 247 O GLU A 16 1.897 -0.285 9.515 1.00 0.00 O ATOM 248 CB GLU A 16 2.623 -3.018 8.689 1.00 0.00 C ATOM 249 CG GLU A 16 1.249 -3.699 8.591 1.00 0.00 C ATOM 250 CD GLU A 16 0.941 -4.703 9.702 1.00 0.00 C ATOM 251 OE1 GLU A 16 1.445 -4.593 10.844 1.00 0.00 O ATOM 252 OE2 GLU A 16 0.074 -5.580 9.470 1.00 0.00 O ATOM 0 H GLU A 16 4.203 -0.517 8.444 1.00 0.00 H new ATOM 0 HA GLU A 16 2.329 -2.048 6.795 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.404 -3.715 8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.826 -2.740 9.723 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.478 -2.929 8.595 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.183 -4.211 7.631 1.00 0.00 H new ATOM 259 N THR A 17 0.759 -0.211 7.583 1.00 0.00 N ATOM 260 CA THR A 17 -0.179 0.837 7.992 1.00 0.00 C ATOM 261 C THR A 17 -1.590 0.542 7.463 1.00 0.00 C ATOM 262 O THR A 17 -1.769 -0.320 6.596 1.00 0.00 O ATOM 263 CB THR A 17 0.345 2.211 7.506 1.00 0.00 C ATOM 264 OG1 THR A 17 0.830 2.177 6.174 1.00 0.00 O ATOM 265 CG2 THR A 17 1.491 2.732 8.376 1.00 0.00 C ATOM 0 H THR A 17 0.584 -0.563 6.642 1.00 0.00 H new ATOM 0 HA THR A 17 -0.248 0.861 9.080 1.00 0.00 H new ATOM 0 HB THR A 17 -0.522 2.868 7.572 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.735 2.553 6.146 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.826 3.698 7.997 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.145 2.846 9.403 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.320 2.024 8.348 1.00 0.00 H new ATOM 273 N THR A 18 -2.613 1.233 7.978 1.00 0.00 N ATOM 274 CA THR A 18 -3.988 1.048 7.530 1.00 0.00 C ATOM 275 C THR A 18 -4.616 2.427 7.315 1.00 0.00 C ATOM 276 O THR A 18 -4.453 3.340 8.134 1.00 0.00 O ATOM 277 CB THR A 18 -4.775 0.154 8.511 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.716 0.606 9.850 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.292 -1.296 8.511 1.00 0.00 C ATOM 0 H THR A 18 -2.507 1.932 8.713 1.00 0.00 H new ATOM 0 HA THR A 18 -4.015 0.516 6.579 1.00 0.00 H new ATOM 0 HB THR A 18 -5.800 0.213 8.144 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.233 0.002 10.422 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.883 -1.876 9.220 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.407 -1.718 7.512 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.242 -1.330 8.801 1.00 0.00 H new ATOM 287 N THR A 19 -5.349 2.582 6.215 1.00 0.00 N ATOM 288 CA THR A 19 -6.019 3.816 5.826 1.00 0.00 C ATOM 289 C THR A 19 -7.315 3.443 5.113 1.00 0.00 C ATOM 290 O THR A 19 -7.340 2.462 4.359 1.00 0.00 O ATOM 291 CB THR A 19 -5.090 4.617 4.890 1.00 0.00 C ATOM 292 OG1 THR A 19 -3.815 4.805 5.481 1.00 0.00 O ATOM 293 CG2 THR A 19 -5.621 5.995 4.499 1.00 0.00 C ATOM 0 H THR A 19 -5.497 1.824 5.548 1.00 0.00 H new ATOM 0 HA THR A 19 -6.248 4.432 6.695 1.00 0.00 H new ATOM 0 HB THR A 19 -5.031 4.010 3.986 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.243 5.314 4.869 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.905 6.487 3.841 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.574 5.884 3.981 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.764 6.598 5.396 1.00 0.00 H new ATOM 301 N GLU A 20 -8.408 4.148 5.395 1.00 0.00 N ATOM 302 CA GLU A 20 -9.680 3.895 4.735 1.00 0.00 C ATOM 303 C GLU A 20 -9.830 4.893 3.589 1.00 0.00 C ATOM 304 O GLU A 20 -9.409 6.045 3.704 1.00 0.00 O ATOM 305 CB GLU A 20 -10.846 3.871 5.730 1.00 0.00 C ATOM 306 CG GLU A 20 -11.147 5.211 6.405 1.00 0.00 C ATOM 307 CD GLU A 20 -12.125 5.011 7.558 1.00 0.00 C ATOM 308 OE1 GLU A 20 -11.713 4.517 8.633 1.00 0.00 O ATOM 309 OE2 GLU A 20 -13.330 5.309 7.382 1.00 0.00 O ATOM 0 H GLU A 20 -8.435 4.903 6.081 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.699 2.895 4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.742 3.534 5.209 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.630 3.133 6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.223 5.656 6.775 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.567 5.906 5.678 1.00 0.00 H new ATOM 316 N ALA A 21 -10.380 4.438 2.463 1.00 0.00 N ATOM 317 CA ALA A 21 -10.577 5.265 1.282 1.00 0.00 C ATOM 318 C ALA A 21 -11.866 4.876 0.575 1.00 0.00 C ATOM 319 O ALA A 21 -12.381 3.773 0.791 1.00 0.00 O ATOM 320 CB ALA A 21 -9.379 5.110 0.340 1.00 0.00 C ATOM 0 H ALA A 21 -10.702 3.477 2.348 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.656 6.309 1.585 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.529 5.730 -0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.470 5.423 0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.285 4.066 0.039 1.00 0.00 H new ATOM 326 N VAL A 22 -12.373 5.772 -0.277 1.00 0.00 N ATOM 327 CA VAL A 22 -13.605 5.545 -1.022 1.00 0.00 C ATOM 328 C VAL A 22 -13.443 4.363 -1.980 1.00 0.00 C ATOM 329 O VAL A 22 -14.299 3.479 -1.979 1.00 0.00 O ATOM 330 CB VAL A 22 -14.067 6.852 -1.708 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.036 7.487 -2.656 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.397 6.651 -2.447 1.00 0.00 C ATOM 0 H VAL A 22 -11.937 6.674 -0.466 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.405 5.265 -0.337 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.196 7.558 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -13.451 8.397 -3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.131 7.730 -2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.794 6.785 -3.454 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.696 7.587 -2.919 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.277 5.882 -3.210 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.164 6.341 -1.737 1.00 0.00 H new ATOM 342 N ASP A 23 -12.328 4.279 -2.710 1.00 0.00 N ATOM 343 CA ASP A 23 -12.025 3.219 -3.669 1.00 0.00 C ATOM 344 C ASP A 23 -10.515 2.985 -3.646 1.00 0.00 C ATOM 345 O ASP A 23 -9.750 3.818 -3.140 1.00 0.00 O ATOM 346 CB ASP A 23 -12.507 3.587 -5.085 1.00 0.00 C ATOM 347 CG ASP A 23 -14.020 3.429 -5.272 1.00 0.00 C ATOM 348 OD1 ASP A 23 -14.569 2.353 -4.923 1.00 0.00 O ATOM 349 OD2 ASP A 23 -14.651 4.378 -5.777 1.00 0.00 O ATOM 0 H ASP A 23 -11.585 4.975 -2.645 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.551 2.306 -3.390 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.227 4.618 -5.300 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.991 2.959 -5.811 1.00 0.00 H new ATOM 354 N ALA A 24 -10.077 1.865 -4.227 1.00 0.00 N ATOM 355 CA ALA A 24 -8.673 1.476 -4.273 1.00 0.00 C ATOM 356 C ALA A 24 -7.779 2.508 -4.951 1.00 0.00 C ATOM 357 O ALA A 24 -6.640 2.645 -4.516 1.00 0.00 O ATOM 358 CB ALA A 24 -8.508 0.116 -4.954 1.00 0.00 C ATOM 0 H ALA A 24 -10.699 1.197 -4.683 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.348 1.410 -3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.452 -0.154 -4.977 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.063 -0.639 -4.398 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.891 0.171 -5.973 1.00 0.00 H new ATOM 364 N ALA A 25 -8.257 3.247 -5.957 1.00 0.00 N ATOM 365 CA ALA A 25 -7.424 4.247 -6.617 1.00 0.00 C ATOM 366 C ALA A 25 -6.966 5.306 -5.609 1.00 0.00 C ATOM 367 O ALA A 25 -5.779 5.615 -5.528 1.00 0.00 O ATOM 368 CB ALA A 25 -8.179 4.871 -7.791 1.00 0.00 C ATOM 0 H ALA A 25 -9.205 3.171 -6.326 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.532 3.764 -7.016 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.547 5.616 -8.275 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.441 4.094 -8.510 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.088 5.349 -7.426 1.00 0.00 H new ATOM 374 N THR A 26 -7.889 5.841 -4.807 1.00 0.00 N ATOM 375 CA THR A 26 -7.576 6.844 -3.798 1.00 0.00 C ATOM 376 C THR A 26 -6.631 6.239 -2.751 1.00 0.00 C ATOM 377 O THR A 26 -5.742 6.929 -2.244 1.00 0.00 O ATOM 378 CB THR A 26 -8.889 7.332 -3.169 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.837 7.627 -4.176 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.679 8.560 -2.284 1.00 0.00 C ATOM 0 H THR A 26 -8.876 5.587 -4.843 1.00 0.00 H new ATOM 0 HA THR A 26 -7.068 7.699 -4.244 1.00 0.00 H new ATOM 0 HB THR A 26 -9.263 6.525 -2.539 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.607 8.083 -3.777 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.634 8.871 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.987 8.314 -1.478 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.266 9.373 -2.881 1.00 0.00 H new ATOM 388 N ALA A 27 -6.814 4.953 -2.421 1.00 0.00 N ATOM 389 CA ALA A 27 -5.976 4.265 -1.458 1.00 0.00 C ATOM 390 C ALA A 27 -4.540 4.220 -1.994 1.00 0.00 C ATOM 391 O ALA A 27 -3.621 4.743 -1.363 1.00 0.00 O ATOM 392 CB ALA A 27 -6.526 2.863 -1.162 1.00 0.00 C ATOM 0 H ALA A 27 -7.550 4.370 -2.820 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.976 4.805 -0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.882 2.365 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.534 2.946 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.553 2.281 -2.083 1.00 0.00 H new ATOM 398 N GLU A 28 -4.364 3.612 -3.164 1.00 0.00 N ATOM 399 CA GLU A 28 -3.122 3.408 -3.894 1.00 0.00 C ATOM 400 C GLU A 28 -2.325 4.696 -4.087 1.00 0.00 C ATOM 401 O GLU A 28 -1.148 4.745 -3.719 1.00 0.00 O ATOM 402 CB GLU A 28 -3.475 2.770 -5.247 1.00 0.00 C ATOM 403 CG GLU A 28 -2.250 2.250 -6.003 1.00 0.00 C ATOM 404 CD GLU A 28 -2.663 1.562 -7.303 1.00 0.00 C ATOM 405 OE1 GLU A 28 -3.150 2.270 -8.215 1.00 0.00 O ATOM 406 OE2 GLU A 28 -2.542 0.321 -7.415 1.00 0.00 O ATOM 0 H GLU A 28 -5.158 3.216 -3.667 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.475 2.752 -3.312 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.170 1.947 -5.083 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.991 3.505 -5.865 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.575 3.077 -6.223 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.700 1.549 -5.375 1.00 0.00 H new ATOM 413 N LYS A 29 -2.950 5.737 -4.649 1.00 0.00 N ATOM 414 CA LYS A 29 -2.283 7.010 -4.900 1.00 0.00 C ATOM 415 C LYS A 29 -1.681 7.591 -3.629 1.00 0.00 C ATOM 416 O LYS A 29 -0.473 7.827 -3.586 1.00 0.00 O ATOM 417 CB LYS A 29 -3.232 8.029 -5.543 1.00 0.00 C ATOM 418 CG LYS A 29 -3.586 7.691 -6.997 1.00 0.00 C ATOM 419 CD LYS A 29 -4.273 8.880 -7.689 1.00 0.00 C ATOM 420 CE LYS A 29 -3.262 9.956 -8.111 1.00 0.00 C ATOM 421 NZ LYS A 29 -2.445 9.546 -9.269 1.00 0.00 N ATOM 0 H LYS A 29 -3.927 5.717 -4.940 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.473 6.803 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.149 8.083 -4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.772 9.017 -5.508 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.681 7.422 -7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.243 6.822 -7.022 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.815 8.526 -8.566 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.009 9.317 -7.014 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.796 10.875 -8.355 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.606 10.182 -7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.890 10.358 -9.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.801 8.780 -8.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.067 9.210 -10.032 1.00 0.00 H new ATOM 435 N VAL A 30 -2.513 7.816 -2.611 1.00 0.00 N ATOM 436 CA VAL A 30 -2.090 8.379 -1.335 1.00 0.00 C ATOM 437 C VAL A 30 -1.015 7.491 -0.707 1.00 0.00 C ATOM 438 O VAL A 30 0.003 8.010 -0.251 1.00 0.00 O ATOM 439 CB VAL A 30 -3.327 8.582 -0.437 1.00 0.00 C ATOM 440 CG1 VAL A 30 -2.959 9.012 0.987 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.265 9.643 -1.037 1.00 0.00 C ATOM 0 H VAL A 30 -3.511 7.609 -2.653 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.633 9.359 -1.473 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.826 7.614 -0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.868 9.140 1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.334 8.247 1.448 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.413 9.955 0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.132 9.771 -0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.734 10.591 -1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.595 9.320 -2.024 1.00 0.00 H new ATOM 451 N PHE A 31 -1.174 6.163 -0.729 1.00 0.00 N ATOM 452 CA PHE A 31 -0.188 5.260 -0.147 1.00 0.00 C ATOM 453 C PHE A 31 1.203 5.441 -0.760 1.00 0.00 C ATOM 454 O PHE A 31 2.191 5.239 -0.049 1.00 0.00 O ATOM 455 CB PHE A 31 -0.632 3.800 -0.288 1.00 0.00 C ATOM 456 CG PHE A 31 -1.747 3.305 0.614 1.00 0.00 C ATOM 457 CD1 PHE A 31 -1.791 3.662 1.977 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.650 2.339 0.128 1.00 0.00 C ATOM 459 CE1 PHE A 31 -2.716 3.051 2.836 1.00 0.00 C ATOM 460 CE2 PHE A 31 -3.594 1.751 0.984 1.00 0.00 C ATOM 461 CZ PHE A 31 -3.626 2.105 2.342 1.00 0.00 C ATOM 0 H PHE A 31 -1.979 5.694 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.120 5.515 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -0.944 3.644 -1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.240 3.168 -0.119 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.111 4.408 2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.616 2.049 -0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.728 3.311 3.884 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -4.296 1.026 0.598 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.349 1.651 3.004 1.00 0.00 H new ATOM 471 N LYS A 32 1.316 5.828 -2.040 1.00 0.00 N ATOM 472 CA LYS A 32 2.629 6.022 -2.656 1.00 0.00 C ATOM 473 C LYS A 32 3.411 7.120 -1.944 1.00 0.00 C ATOM 474 O LYS A 32 4.635 7.050 -1.900 1.00 0.00 O ATOM 475 CB LYS A 32 2.532 6.339 -4.158 1.00 0.00 C ATOM 476 CG LYS A 32 3.767 5.758 -4.867 1.00 0.00 C ATOM 477 CD LYS A 32 3.898 6.207 -6.319 1.00 0.00 C ATOM 478 CE LYS A 32 5.151 5.571 -6.932 1.00 0.00 C ATOM 479 NZ LYS A 32 5.636 6.308 -8.117 1.00 0.00 N ATOM 0 H LYS A 32 0.524 6.009 -2.657 1.00 0.00 H new ATOM 0 HA LYS A 32 3.162 5.077 -2.551 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.621 5.911 -4.576 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.479 7.417 -4.314 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.663 6.053 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.718 4.670 -4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.013 5.914 -6.884 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.964 7.294 -6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.941 5.535 -6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.932 4.541 -7.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.484 5.839 -8.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.894 6.321 -8.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.872 7.284 -7.846 1.00 0.00 H new ATOM 493 N GLN A 33 2.723 8.124 -1.389 1.00 0.00 N ATOM 494 CA GLN A 33 3.367 9.217 -0.677 1.00 0.00 C ATOM 495 C GLN A 33 4.209 8.638 0.455 1.00 0.00 C ATOM 496 O GLN A 33 5.399 8.936 0.530 1.00 0.00 O ATOM 497 CB GLN A 33 2.341 10.214 -0.118 1.00 0.00 C ATOM 498 CG GLN A 33 1.485 10.890 -1.200 1.00 0.00 C ATOM 499 CD GLN A 33 0.511 11.914 -0.616 1.00 0.00 C ATOM 500 OE1 GLN A 33 -0.689 11.883 -0.896 1.00 0.00 O ATOM 501 NE2 GLN A 33 0.997 12.870 0.155 1.00 0.00 N ATOM 0 H GLN A 33 1.706 8.195 -1.424 1.00 0.00 H new ATOM 0 HA GLN A 33 4.000 9.763 -1.376 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.685 9.694 0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.866 10.982 0.450 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.138 11.383 -1.921 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.925 10.130 -1.745 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.992 12.887 0.381 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.378 13.591 0.525 1.00 0.00 H new ATOM 510 N TYR A 34 3.588 7.809 1.301 1.00 0.00 N ATOM 511 CA TYR A 34 4.232 7.168 2.437 1.00 0.00 C ATOM 512 C TYR A 34 5.312 6.194 1.985 1.00 0.00 C ATOM 513 O TYR A 34 6.435 6.271 2.476 1.00 0.00 O ATOM 514 CB TYR A 34 3.187 6.446 3.309 1.00 0.00 C ATOM 515 CG TYR A 34 3.788 5.569 4.400 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.797 6.085 5.233 1.00 0.00 C ATOM 517 CD2 TYR A 34 3.394 4.221 4.539 1.00 0.00 C ATOM 518 CE1 TYR A 34 5.434 5.260 6.171 1.00 0.00 C ATOM 519 CE2 TYR A 34 4.014 3.390 5.493 1.00 0.00 C ATOM 520 CZ TYR A 34 5.049 3.910 6.303 1.00 0.00 C ATOM 521 OH TYR A 34 5.736 3.117 7.169 1.00 0.00 O ATOM 0 H TYR A 34 2.602 7.564 1.207 1.00 0.00 H new ATOM 0 HA TYR A 34 4.711 7.945 3.033 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.539 7.190 3.772 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.557 5.829 2.667 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.083 7.123 5.150 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.612 3.824 3.910 1.00 0.00 H new ATOM 0 HE1 TYR A 34 6.221 5.659 6.794 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.700 2.363 5.605 1.00 0.00 H new ATOM 0 HH TYR A 34 5.358 2.213 7.155 1.00 0.00 H new ATOM 531 N ALA A 35 4.981 5.289 1.060 1.00 0.00 N ATOM 532 CA ALA A 35 5.923 4.297 0.571 1.00 0.00 C ATOM 533 C ALA A 35 7.197 4.948 0.040 1.00 0.00 C ATOM 534 O ALA A 35 8.284 4.651 0.545 1.00 0.00 O ATOM 535 CB ALA A 35 5.230 3.412 -0.465 1.00 0.00 C ATOM 0 H ALA A 35 4.056 5.229 0.635 1.00 0.00 H new ATOM 0 HA ALA A 35 6.243 3.661 1.397 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.933 2.666 -0.835 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.378 2.911 -0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.883 4.027 -1.295 1.00 0.00 H new ATOM 541 N ASN A 36 7.078 5.890 -0.899 1.00 0.00 N ATOM 542 CA ASN A 36 8.255 6.543 -1.454 1.00 0.00 C ATOM 543 C ASN A 36 8.966 7.415 -0.419 1.00 0.00 C ATOM 544 O ASN A 36 10.171 7.625 -0.532 1.00 0.00 O ATOM 545 CB ASN A 36 7.944 7.308 -2.745 1.00 0.00 C ATOM 546 CG ASN A 36 9.205 7.342 -3.599 1.00 0.00 C ATOM 547 OD1 ASN A 36 9.653 6.305 -4.076 1.00 0.00 O ATOM 548 ND2 ASN A 36 9.812 8.493 -3.830 1.00 0.00 N ATOM 0 H ASN A 36 6.189 6.211 -1.283 1.00 0.00 H new ATOM 0 HA ASN A 36 8.952 5.751 -1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.132 6.823 -3.287 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.614 8.321 -2.515 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.654 8.519 -4.405 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.439 9.355 -3.433 1.00 0.00 H new ATOM 555 N ASP A 37 8.248 7.978 0.563 1.00 0.00 N ATOM 556 CA ASP A 37 8.851 8.796 1.625 1.00 0.00 C ATOM 557 C ASP A 37 9.666 7.913 2.571 1.00 0.00 C ATOM 558 O ASP A 37 10.580 8.400 3.236 1.00 0.00 O ATOM 559 CB ASP A 37 7.792 9.565 2.426 1.00 0.00 C ATOM 560 CG ASP A 37 8.427 10.496 3.461 1.00 0.00 C ATOM 561 OD1 ASP A 37 8.981 11.542 3.047 1.00 0.00 O ATOM 562 OD2 ASP A 37 8.272 10.281 4.684 1.00 0.00 O ATOM 0 H ASP A 37 7.236 7.880 0.644 1.00 0.00 H new ATOM 0 HA ASP A 37 9.504 9.524 1.144 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.173 10.148 1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.133 8.858 2.929 1.00 0.00 H new ATOM 567 N ASN A 38 9.367 6.612 2.616 1.00 0.00 N ATOM 568 CA ASN A 38 10.036 5.622 3.450 1.00 0.00 C ATOM 569 C ASN A 38 11.061 4.802 2.649 1.00 0.00 C ATOM 570 O ASN A 38 11.695 3.907 3.205 1.00 0.00 O ATOM 571 CB ASN A 38 8.980 4.747 4.152 1.00 0.00 C ATOM 572 CG ASN A 38 9.451 4.194 5.494 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.612 4.295 5.884 1.00 0.00 O ATOM 574 ND2 ASN A 38 8.547 3.635 6.284 1.00 0.00 N ATOM 0 H ASN A 38 8.622 6.208 2.048 1.00 0.00 H new ATOM 0 HA ASN A 38 10.614 6.132 4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.075 5.335 4.306 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.713 3.917 3.498 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.817 3.293 7.206 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.581 3.546 5.970 1.00 0.00 H new ATOM 581 N GLY A 39 11.262 5.091 1.357 1.00 0.00 N ATOM 582 CA GLY A 39 12.227 4.393 0.508 1.00 0.00 C ATOM 583 C GLY A 39 11.738 3.055 -0.048 1.00 0.00 C ATOM 584 O GLY A 39 12.561 2.168 -0.304 1.00 0.00 O ATOM 0 H GLY A 39 10.751 5.826 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.493 5.042 -0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.138 4.222 1.082 1.00 0.00 H new ATOM 588 N VAL A 40 10.426 2.870 -0.212 1.00 0.00 N ATOM 589 CA VAL A 40 9.827 1.650 -0.740 1.00 0.00 C ATOM 590 C VAL A 40 9.037 2.020 -1.992 1.00 0.00 C ATOM 591 O VAL A 40 8.139 2.863 -1.952 1.00 0.00 O ATOM 592 CB VAL A 40 8.963 0.941 0.323 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.455 -0.409 -0.212 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.752 0.688 1.617 1.00 0.00 C ATOM 0 H VAL A 40 9.737 3.584 0.026 1.00 0.00 H new ATOM 0 HA VAL A 40 10.601 0.931 -1.008 1.00 0.00 H new ATOM 0 HB VAL A 40 8.123 1.599 0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.847 -0.897 0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.853 -0.243 -1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.305 -1.045 -0.460 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.111 0.187 2.342 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.615 0.058 1.400 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.091 1.639 2.028 1.00 0.00 H new ATOM 604 N ASP A 41 9.386 1.426 -3.127 1.00 0.00 N ATOM 605 CA ASP A 41 8.705 1.674 -4.388 1.00 0.00 C ATOM 606 C ASP A 41 8.918 0.455 -5.271 1.00 0.00 C ATOM 607 O ASP A 41 9.965 0.299 -5.887 1.00 0.00 O ATOM 608 CB ASP A 41 9.235 2.960 -5.026 1.00 0.00 C ATOM 609 CG ASP A 41 8.458 3.306 -6.281 1.00 0.00 C ATOM 610 OD1 ASP A 41 7.210 3.335 -6.191 1.00 0.00 O ATOM 611 OD2 ASP A 41 9.101 3.608 -7.314 1.00 0.00 O ATOM 0 H ASP A 41 10.152 0.757 -3.197 1.00 0.00 H new ATOM 0 HA ASP A 41 7.635 1.822 -4.241 1.00 0.00 H new ATOM 0 HB2 ASP A 41 9.163 3.780 -4.312 1.00 0.00 H new ATOM 0 HB3 ASP A 41 10.291 2.841 -5.269 1.00 0.00 H new ATOM 616 N GLY A 42 7.920 -0.423 -5.295 1.00 0.00 N ATOM 617 CA GLY A 42 7.913 -1.669 -6.040 1.00 0.00 C ATOM 618 C GLY A 42 6.623 -1.814 -6.825 1.00 0.00 C ATOM 619 O GLY A 42 6.021 -0.815 -7.240 1.00 0.00 O ATOM 0 H GLY A 42 7.058 -0.275 -4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.764 -1.697 -6.720 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.025 -2.509 -5.355 1.00 0.00 H new ATOM 623 N GLU A 43 6.271 -3.060 -7.133 1.00 0.00 N ATOM 624 CA GLU A 43 5.059 -3.394 -7.865 1.00 0.00 C ATOM 625 C GLU A 43 3.888 -3.322 -6.876 1.00 0.00 C ATOM 626 O GLU A 43 3.949 -3.933 -5.802 1.00 0.00 O ATOM 627 CB GLU A 43 5.218 -4.787 -8.502 1.00 0.00 C ATOM 628 CG GLU A 43 4.177 -5.071 -9.592 1.00 0.00 C ATOM 629 CD GLU A 43 4.221 -4.016 -10.701 1.00 0.00 C ATOM 630 OE1 GLU A 43 5.064 -4.118 -11.626 1.00 0.00 O ATOM 631 OE2 GLU A 43 3.450 -3.036 -10.594 1.00 0.00 O ATOM 0 H GLU A 43 6.829 -3.874 -6.876 1.00 0.00 H new ATOM 0 HA GLU A 43 4.867 -2.697 -8.680 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.217 -4.873 -8.930 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.138 -5.547 -7.725 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.357 -6.057 -10.020 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.181 -5.093 -9.149 1.00 0.00 H new ATOM 638 N TRP A 44 2.851 -2.554 -7.211 1.00 0.00 N ATOM 639 CA TRP A 44 1.666 -2.354 -6.383 1.00 0.00 C ATOM 640 C TRP A 44 0.548 -3.295 -6.802 1.00 0.00 C ATOM 641 O TRP A 44 -0.010 -3.105 -7.885 1.00 0.00 O ATOM 642 CB TRP A 44 1.173 -0.907 -6.525 1.00 0.00 C ATOM 643 CG TRP A 44 2.031 0.117 -5.865 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.201 0.588 -6.344 1.00 0.00 C ATOM 645 CD2 TRP A 44 1.819 0.791 -4.593 1.00 0.00 C ATOM 646 NE1 TRP A 44 3.736 1.492 -5.453 1.00 0.00 N ATOM 647 CE2 TRP A 44 2.940 1.632 -4.341 1.00 0.00 C ATOM 648 CE3 TRP A 44 0.795 0.772 -3.621 1.00 0.00 C ATOM 649 CZ2 TRP A 44 3.053 2.392 -3.173 1.00 0.00 C ATOM 650 CZ3 TRP A 44 0.906 1.519 -2.435 1.00 0.00 C ATOM 651 CH2 TRP A 44 2.038 2.324 -2.207 1.00 0.00 C ATOM 0 H TRP A 44 2.813 -2.040 -8.091 1.00 0.00 H new ATOM 0 HA TRP A 44 1.937 -2.560 -5.348 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.097 -0.667 -7.586 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.167 -0.839 -6.110 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.650 0.300 -7.283 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.612 1.994 -5.600 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.088 0.174 -3.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.914 3.025 -3.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.120 1.475 -1.696 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.125 2.888 -1.290 1.00 0.00 H new ATOM 662 N THR A 45 0.173 -4.245 -5.947 1.00 0.00 N ATOM 663 CA THR A 45 -0.902 -5.190 -6.249 1.00 0.00 C ATOM 664 C THR A 45 -1.818 -5.246 -5.018 1.00 0.00 C ATOM 665 O THR A 45 -1.337 -5.194 -3.876 1.00 0.00 O ATOM 666 CB THR A 45 -0.300 -6.538 -6.696 1.00 0.00 C ATOM 667 OG1 THR A 45 0.808 -6.315 -7.548 1.00 0.00 O ATOM 668 CG2 THR A 45 -1.324 -7.434 -7.394 1.00 0.00 C ATOM 0 H THR A 45 0.602 -4.381 -5.032 1.00 0.00 H new ATOM 0 HA THR A 45 -1.521 -4.880 -7.091 1.00 0.00 H new ATOM 0 HB THR A 45 0.025 -7.060 -5.796 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.185 -7.176 -7.826 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.848 -8.370 -7.688 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.148 -7.644 -6.712 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.707 -6.927 -8.280 1.00 0.00 H new ATOM 676 N TYR A 46 -3.130 -5.334 -5.242 1.00 0.00 N ATOM 677 CA TYR A 46 -4.185 -5.365 -4.234 1.00 0.00 C ATOM 678 C TYR A 46 -5.037 -6.624 -4.354 1.00 0.00 C ATOM 679 O TYR A 46 -5.182 -7.180 -5.439 1.00 0.00 O ATOM 680 CB TYR A 46 -5.072 -4.113 -4.353 1.00 0.00 C ATOM 681 CG TYR A 46 -5.833 -4.029 -5.665 1.00 0.00 C ATOM 682 CD1 TYR A 46 -5.231 -3.438 -6.794 1.00 0.00 C ATOM 683 CD2 TYR A 46 -7.086 -4.662 -5.787 1.00 0.00 C ATOM 684 CE1 TYR A 46 -5.833 -3.564 -8.058 1.00 0.00 C ATOM 685 CE2 TYR A 46 -7.694 -4.787 -7.047 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.046 -4.276 -8.190 1.00 0.00 C ATOM 687 OH TYR A 46 -7.588 -4.484 -9.416 1.00 0.00 O ATOM 0 H TYR A 46 -3.504 -5.389 -6.189 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.708 -5.376 -3.254 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -5.784 -4.103 -3.528 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.449 -3.225 -4.247 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.307 -2.888 -6.688 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.580 -5.052 -4.909 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.370 -3.118 -8.926 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -8.654 -5.273 -7.140 1.00 0.00 H new ATOM 0 HH TYR A 46 -8.421 -4.992 -9.324 1.00 0.00 H new ATOM 697 N ASP A 47 -5.587 -7.084 -3.231 1.00 0.00 N ATOM 698 CA ASP A 47 -6.449 -8.260 -3.162 1.00 0.00 C ATOM 699 C ASP A 47 -7.644 -7.876 -2.299 1.00 0.00 C ATOM 700 O ASP A 47 -7.460 -7.395 -1.178 1.00 0.00 O ATOM 701 CB ASP A 47 -5.707 -9.436 -2.531 1.00 0.00 C ATOM 702 CG ASP A 47 -4.729 -10.093 -3.492 1.00 0.00 C ATOM 703 OD1 ASP A 47 -5.186 -10.847 -4.380 1.00 0.00 O ATOM 704 OD2 ASP A 47 -3.500 -10.000 -3.240 1.00 0.00 O ATOM 0 H ASP A 47 -5.442 -6.639 -2.325 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.761 -8.568 -4.160 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.167 -9.090 -1.649 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.430 -10.177 -2.191 1.00 0.00 H new ATOM 709 N ASP A 48 -8.877 -8.021 -2.792 1.00 0.00 N ATOM 710 CA ASP A 48 -10.068 -7.660 -2.012 1.00 0.00 C ATOM 711 C ASP A 48 -10.378 -8.657 -0.891 1.00 0.00 C ATOM 712 O ASP A 48 -10.829 -8.230 0.170 1.00 0.00 O ATOM 713 CB ASP A 48 -11.303 -7.403 -2.893 1.00 0.00 C ATOM 714 CG ASP A 48 -12.232 -8.610 -3.004 1.00 0.00 C ATOM 715 OD1 ASP A 48 -13.130 -8.765 -2.144 1.00 0.00 O ATOM 716 OD2 ASP A 48 -12.024 -9.426 -3.929 1.00 0.00 O ATOM 0 H ASP A 48 -9.078 -8.384 -3.724 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.817 -6.715 -1.530 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.862 -6.560 -2.485 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.974 -7.114 -3.891 1.00 0.00 H new ATOM 721 N ALA A 49 -10.109 -9.959 -1.067 1.00 0.00 N ATOM 722 CA ALA A 49 -10.392 -10.971 -0.043 1.00 0.00 C ATOM 723 C ALA A 49 -9.698 -10.630 1.277 1.00 0.00 C ATOM 724 O ALA A 49 -10.289 -10.696 2.357 1.00 0.00 O ATOM 725 CB ALA A 49 -9.936 -12.353 -0.521 1.00 0.00 C ATOM 0 H ALA A 49 -9.692 -10.337 -1.918 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.469 -10.983 0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.152 -13.094 0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.467 -12.615 -1.436 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.864 -12.335 -0.716 1.00 0.00 H new ATOM 731 N THR A 50 -8.431 -10.244 1.190 1.00 0.00 N ATOM 732 CA THR A 50 -7.601 -9.880 2.322 1.00 0.00 C ATOM 733 C THR A 50 -7.603 -8.365 2.560 1.00 0.00 C ATOM 734 O THR A 50 -7.308 -7.945 3.682 1.00 0.00 O ATOM 735 CB THR A 50 -6.184 -10.397 2.024 1.00 0.00 C ATOM 736 OG1 THR A 50 -5.867 -10.134 0.674 1.00 0.00 O ATOM 737 CG2 THR A 50 -6.095 -11.910 2.231 1.00 0.00 C ATOM 0 H THR A 50 -7.941 -10.175 0.298 1.00 0.00 H new ATOM 0 HA THR A 50 -7.990 -10.327 3.237 1.00 0.00 H new ATOM 0 HB THR A 50 -5.494 -9.893 2.701 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.225 -9.395 0.627 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.082 -12.248 2.013 1.00 0.00 H new ATOM 0 HG22 THR A 50 -6.344 -12.151 3.265 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.796 -12.410 1.563 1.00 0.00 H new ATOM 745 N LYS A 51 -8.086 -7.554 1.606 1.00 0.00 N ATOM 746 CA LYS A 51 -8.127 -6.083 1.648 1.00 0.00 C ATOM 747 C LYS A 51 -6.708 -5.520 1.779 1.00 0.00 C ATOM 748 O LYS A 51 -6.497 -4.460 2.371 1.00 0.00 O ATOM 749 CB LYS A 51 -9.104 -5.529 2.694 1.00 0.00 C ATOM 750 CG LYS A 51 -10.544 -6.005 2.447 1.00 0.00 C ATOM 751 CD LYS A 51 -11.524 -5.362 3.430 1.00 0.00 C ATOM 752 CE LYS A 51 -11.202 -5.828 4.853 1.00 0.00 C ATOM 753 NZ LYS A 51 -12.107 -5.241 5.847 1.00 0.00 N ATOM 0 H LYS A 51 -8.478 -7.925 0.741 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.535 -5.735 0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.785 -5.840 3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.074 -4.440 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.839 -5.761 1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.591 -7.090 2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.457 -4.276 3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.547 -5.634 3.170 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.268 -6.915 4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.174 -5.560 5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.851 -5.585 6.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.026 -4.204 5.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.086 -5.517 5.631 1.00 0.00 H new ATOM 767 N THR A 52 -5.725 -6.269 1.294 1.00 0.00 N ATOM 768 CA THR A 52 -4.323 -5.924 1.321 1.00 0.00 C ATOM 769 C THR A 52 -3.945 -5.181 0.047 1.00 0.00 C ATOM 770 O THR A 52 -4.612 -5.288 -0.989 1.00 0.00 O ATOM 771 CB THR A 52 -3.479 -7.199 1.517 1.00 0.00 C ATOM 772 OG1 THR A 52 -3.935 -8.249 0.685 1.00 0.00 O ATOM 773 CG2 THR A 52 -3.570 -7.689 2.967 1.00 0.00 C ATOM 0 H THR A 52 -5.899 -7.172 0.853 1.00 0.00 H new ATOM 0 HA THR A 52 -4.121 -5.258 2.160 1.00 0.00 H new ATOM 0 HB THR A 52 -2.451 -6.940 1.262 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.381 -9.045 0.829 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.968 -8.590 3.085 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.199 -6.914 3.637 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.609 -7.912 3.211 1.00 0.00 H new ATOM 781 N PHE A 53 -2.893 -4.387 0.179 1.00 0.00 N ATOM 782 CA PHE A 53 -2.242 -3.581 -0.821 1.00 0.00 C ATOM 783 C PHE A 53 -0.793 -3.802 -0.412 1.00 0.00 C ATOM 784 O PHE A 53 -0.361 -3.259 0.605 1.00 0.00 O ATOM 785 CB PHE A 53 -2.689 -2.105 -0.758 1.00 0.00 C ATOM 786 CG PHE A 53 -3.102 -1.540 -2.102 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.266 -1.695 -3.226 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.338 -0.879 -2.237 1.00 0.00 C ATOM 789 CE1 PHE A 53 -2.687 -1.235 -4.485 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.756 -0.415 -3.495 1.00 0.00 C ATOM 791 CZ PHE A 53 -3.942 -0.620 -4.621 1.00 0.00 C ATOM 0 H PHE A 53 -2.434 -4.287 1.085 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.459 -3.840 -1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.524 -2.016 -0.063 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.874 -1.504 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.301 -2.168 -3.119 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.966 -0.729 -1.371 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.047 -1.354 -5.346 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.701 0.098 -3.596 1.00 0.00 H new ATOM 0 HZ PHE A 53 -4.283 -0.303 -5.596 1.00 0.00 H new ATOM 801 N THR A 54 -0.069 -4.651 -1.131 1.00 0.00 N ATOM 802 CA THR A 54 1.317 -4.944 -0.799 1.00 0.00 C ATOM 803 C THR A 54 2.211 -4.435 -1.919 1.00 0.00 C ATOM 804 O THR A 54 1.897 -4.604 -3.103 1.00 0.00 O ATOM 805 CB THR A 54 1.491 -6.434 -0.450 1.00 0.00 C ATOM 806 OG1 THR A 54 0.539 -6.816 0.530 1.00 0.00 O ATOM 807 CG2 THR A 54 2.896 -6.733 0.076 1.00 0.00 C ATOM 0 H THR A 54 -0.421 -5.149 -1.949 1.00 0.00 H new ATOM 0 HA THR A 54 1.625 -4.416 0.104 1.00 0.00 H new ATOM 0 HB THR A 54 1.339 -7.004 -1.366 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.654 -7.765 0.746 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.978 -7.794 0.311 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.632 -6.471 -0.684 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.080 -6.147 0.976 1.00 0.00 H new ATOM 815 N VAL A 55 3.298 -3.785 -1.514 1.00 0.00 N ATOM 816 CA VAL A 55 4.310 -3.199 -2.367 1.00 0.00 C ATOM 817 C VAL A 55 5.542 -4.069 -2.173 1.00 0.00 C ATOM 818 O VAL A 55 6.153 -4.014 -1.103 1.00 0.00 O ATOM 819 CB VAL A 55 4.560 -1.724 -1.980 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.396 -1.019 -3.058 1.00 0.00 C ATOM 821 CG2 VAL A 55 3.252 -0.954 -1.766 1.00 0.00 C ATOM 0 H VAL A 55 3.502 -3.649 -0.524 1.00 0.00 H new ATOM 0 HA VAL A 55 4.014 -3.175 -3.416 1.00 0.00 H new ATOM 0 HB VAL A 55 5.106 -1.732 -1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.562 0.019 -2.769 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.356 -1.525 -3.163 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.864 -1.050 -4.009 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.477 0.078 -1.496 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.667 -0.969 -2.685 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.681 -1.423 -0.965 1.00 0.00 H new ATOM 831 N THR A 56 5.859 -4.902 -3.160 1.00 0.00 N ATOM 832 CA THR A 56 7.012 -5.788 -3.116 1.00 0.00 C ATOM 833 C THR A 56 8.038 -5.216 -4.094 1.00 0.00 C ATOM 834 O THR A 56 7.752 -5.078 -5.290 1.00 0.00 O ATOM 835 CB THR A 56 6.579 -7.232 -3.415 1.00 0.00 C ATOM 836 OG1 THR A 56 5.510 -7.626 -2.568 1.00 0.00 O ATOM 837 CG2 THR A 56 7.720 -8.218 -3.177 1.00 0.00 C ATOM 0 H THR A 56 5.316 -4.980 -4.020 1.00 0.00 H new ATOM 0 HA THR A 56 7.472 -5.838 -2.129 1.00 0.00 H new ATOM 0 HB THR A 56 6.274 -7.250 -4.461 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.250 -8.547 -2.777 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.379 -9.229 -3.398 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.559 -7.968 -3.827 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.038 -8.162 -2.136 1.00 0.00 H new ATOM 845 N GLU A 57 9.202 -4.822 -3.578 1.00 0.00 N ATOM 846 CA GLU A 57 10.311 -4.239 -4.322 1.00 0.00 C ATOM 847 C GLU A 57 11.510 -5.163 -4.199 1.00 0.00 C ATOM 848 O GLU A 57 11.832 -5.569 -3.063 1.00 0.00 O ATOM 849 CB GLU A 57 10.605 -2.844 -3.745 1.00 0.00 C ATOM 850 CG GLU A 57 11.701 -2.105 -4.524 1.00 0.00 C ATOM 851 CD GLU A 57 12.010 -0.708 -3.966 1.00 0.00 C ATOM 852 OE1 GLU A 57 11.682 -0.391 -2.790 1.00 0.00 O ATOM 853 OE2 GLU A 57 12.730 0.061 -4.639 1.00 0.00 O ATOM 0 H GLU A 57 9.404 -4.906 -2.582 1.00 0.00 H new ATOM 0 HA GLU A 57 10.071 -4.128 -5.379 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.691 -2.249 -3.757 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.908 -2.942 -2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.612 -2.703 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.396 -2.012 -5.566 1.00 0.00 H new