USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 339 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 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -32:sc= 1.33 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= -0.0503 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 106 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -2.636 4.875 8.545 1.00 1.00 N ATOM 2 CA MET A 71 -3.255 5.420 7.296 1.00 1.00 C ATOM 3 C MET A 71 -4.787 5.411 7.412 1.00 1.00 C ATOM 4 O MET A 71 -5.353 4.452 7.940 1.00 1.00 O ATOM 5 CB MET A 71 -2.822 4.652 6.022 1.00 1.00 C ATOM 6 CG MET A 71 -1.343 4.842 5.647 1.00 1.00 C ATOM 7 SD MET A 71 -0.867 4.014 4.103 1.00 1.00 S ATOM 8 CE MET A 71 0.883 4.496 4.017 1.00 1.00 C ATOM 0 HA MET A 71 -2.895 6.444 7.192 1.00 1.00 H new ATOM 0 HB2 MET A 71 -3.015 3.589 6.168 1.00 1.00 H new ATOM 0 HB3 MET A 71 -3.442 4.977 5.187 1.00 1.00 H new ATOM 0 HG2 MET A 71 -1.135 5.908 5.556 1.00 1.00 H new ATOM 0 HG3 MET A 71 -0.721 4.464 6.458 1.00 1.00 H new ATOM 0 HE1 MET A 71 1.334 4.069 3.121 1.00 1.00 H new ATOM 0 HE2 MET A 71 0.960 5.583 3.980 1.00 1.00 H new ATOM 0 HE3 MET A 71 1.406 4.126 4.899 1.00 1.00 H new ATOM 20 N SER A 72 -5.458 6.459 6.912 1.00 1.00 N ATOM 21 CA SER A 72 -6.906 6.702 7.134 1.00 1.00 C ATOM 22 C SER A 72 -7.685 7.081 5.857 1.00 1.00 C ATOM 23 O SER A 72 -8.831 7.531 5.937 1.00 1.00 O ATOM 24 CB SER A 72 -7.085 7.792 8.206 1.00 1.00 C ATOM 25 OG SER A 72 -6.385 7.458 9.399 1.00 1.00 O ATOM 0 H SER A 72 -5.014 7.173 6.335 1.00 1.00 H new ATOM 0 HA SER A 72 -7.330 5.756 7.470 1.00 1.00 H new ATOM 0 HB2 SER A 72 -6.722 8.746 7.823 1.00 1.00 H new ATOM 0 HB3 SER A 72 -8.145 7.919 8.426 1.00 1.00 H new ATOM 0 HG SER A 72 -6.513 8.167 10.063 1.00 1.00 H new ATOM 31 N THR A 73 -7.081 6.917 4.674 1.00 1.00 N ATOM 32 CA THR A 73 -7.726 7.167 3.367 1.00 1.00 C ATOM 33 C THR A 73 -8.770 6.093 3.003 1.00 1.00 C ATOM 34 O THR A 73 -8.775 4.991 3.564 1.00 1.00 O ATOM 35 CB THR A 73 -6.695 7.304 2.246 1.00 1.00 C ATOM 36 OG1 THR A 73 -5.976 6.099 2.062 1.00 1.00 O ATOM 37 CG2 THR A 73 -5.688 8.427 2.501 1.00 1.00 C ATOM 0 H THR A 73 -6.115 6.602 4.590 1.00 1.00 H new ATOM 0 HA THR A 73 -8.255 8.115 3.471 1.00 1.00 H new ATOM 0 HB THR A 73 -7.268 7.545 1.350 1.00 1.00 H new ATOM 0 HG1 THR A 73 -5.325 6.214 1.339 1.00 1.00 H new ATOM 0 HG21 THR A 73 -4.981 8.477 1.673 1.00 1.00 H new ATOM 0 HG22 THR A 73 -6.216 9.377 2.585 1.00 1.00 H new ATOM 0 HG23 THR A 73 -5.148 8.228 3.427 1.00 1.00 H new ATOM 45 N VAL A 74 -9.664 6.406 2.056 1.00 1.00 N ATOM 46 CA VAL A 74 -10.715 5.501 1.545 1.00 1.00 C ATOM 47 C VAL A 74 -10.988 5.761 0.049 1.00 1.00 C ATOM 48 O VAL A 74 -11.006 6.926 -0.365 1.00 1.00 O ATOM 49 CB VAL A 74 -11.989 5.632 2.414 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.579 7.052 2.452 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.114 4.656 2.050 1.00 1.00 C ATOM 0 H VAL A 74 -9.681 7.322 1.608 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.371 4.470 1.619 1.00 1.00 H new ATOM 0 HB VAL A 74 -11.613 5.374 3.404 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.469 7.060 3.081 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -11.840 7.742 2.860 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.847 7.362 1.442 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -13.966 4.820 2.710 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -13.419 4.821 1.017 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -12.758 3.632 2.164 1.00 1.00 H new ATOM 61 N PRO A 75 -11.193 4.716 -0.780 1.00 1.00 N ATOM 62 CA PRO A 75 -11.505 4.858 -2.204 1.00 1.00 C ATOM 63 C PRO A 75 -12.897 5.453 -2.474 1.00 1.00 C ATOM 64 O PRO A 75 -13.772 5.502 -1.606 1.00 1.00 O ATOM 65 CB PRO A 75 -11.333 3.454 -2.800 1.00 1.00 C ATOM 66 CG PRO A 75 -11.645 2.534 -1.620 1.00 1.00 C ATOM 67 CD PRO A 75 -11.064 3.305 -0.437 1.00 1.00 C ATOM 0 HA PRO A 75 -10.836 5.578 -2.675 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.014 3.284 -3.634 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.322 3.297 -3.177 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -12.716 2.366 -1.508 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.179 1.555 -1.734 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -11.603 3.075 0.482 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.021 3.037 -0.270 1.00 1.00 H new ATOM 75 N LYS A 76 -13.094 5.866 -3.733 1.00 1.00 N ATOM 76 CA LYS A 76 -14.323 6.483 -4.268 1.00 1.00 C ATOM 77 C LYS A 76 -14.926 5.686 -5.434 1.00 1.00 C ATOM 78 O LYS A 76 -16.143 5.638 -5.576 1.00 1.00 O ATOM 79 CB LYS A 76 -14.037 7.957 -4.610 1.00 1.00 C ATOM 80 CG LYS A 76 -15.286 8.729 -5.065 1.00 1.00 C ATOM 81 CD LYS A 76 -15.001 10.238 -5.170 1.00 1.00 C ATOM 82 CE LYS A 76 -16.191 10.953 -5.828 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.008 12.434 -5.855 1.00 1.00 N ATOM 0 H LYS A 76 -12.368 5.776 -4.443 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.098 6.458 -3.502 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.612 8.450 -3.735 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.284 8.001 -5.397 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.618 8.351 -6.032 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -16.099 8.558 -4.360 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.821 10.652 -4.178 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.097 10.406 -5.755 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -16.317 10.585 -6.846 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -17.105 10.710 -5.286 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.833 12.878 -6.307 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.913 12.790 -4.882 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.150 12.668 -6.395 1.00 1.00 H new ATOM 97 N TYR A 77 -14.096 4.978 -6.204 1.00 1.00 N ATOM 98 CA TYR A 77 -14.495 4.197 -7.383 1.00 1.00 C ATOM 99 C TYR A 77 -13.818 2.820 -7.365 1.00 1.00 C ATOM 100 O TYR A 77 -12.680 2.703 -6.902 1.00 1.00 O ATOM 101 CB TYR A 77 -14.080 4.949 -8.657 1.00 1.00 C ATOM 102 CG TYR A 77 -14.532 6.394 -8.780 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.769 7.412 -8.178 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.644 6.739 -9.572 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.123 8.762 -8.351 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.991 8.092 -9.762 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.232 9.109 -9.147 1.00 1.00 C ATOM 108 OH TYR A 77 -15.561 10.423 -9.304 1.00 1.00 O ATOM 0 H TYR A 77 -13.094 4.929 -6.020 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.576 4.061 -7.366 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.992 4.927 -8.725 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.464 4.399 -9.516 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.907 7.155 -7.580 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.234 5.963 -10.036 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.542 9.536 -7.871 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.839 8.350 -10.379 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.349 10.496 -9.882 1.00 1.00 H new ATOM 118 N ARG A 78 -14.482 1.789 -7.906 1.00 1.00 N ATOM 119 CA ARG A 78 -13.930 0.433 -8.044 1.00 1.00 C ATOM 120 C ARG A 78 -14.426 -0.258 -9.319 1.00 1.00 C ATOM 121 O ARG A 78 -15.616 -0.524 -9.468 1.00 1.00 O ATOM 122 CB ARG A 78 -14.256 -0.403 -6.791 1.00 1.00 C ATOM 123 CG ARG A 78 -13.451 -1.714 -6.781 1.00 1.00 C ATOM 124 CD ARG A 78 -13.558 -2.455 -5.444 1.00 1.00 C ATOM 125 NE ARG A 78 -12.474 -3.452 -5.317 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.367 -4.422 -4.429 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.276 -4.647 -3.522 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.318 -5.190 -4.434 1.00 1.00 N ATOM 0 H ARG A 78 -15.433 1.875 -8.266 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.847 0.518 -8.133 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.029 0.174 -5.895 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.323 -0.626 -6.765 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.807 -2.362 -7.582 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.404 -1.496 -6.990 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.503 -1.742 -4.621 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.526 -2.951 -5.372 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.718 -3.382 -5.998 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.110 -4.062 -3.480 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.153 -5.408 -2.854 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.581 -5.042 -5.123 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.232 -5.941 -3.749 1.00 1.00 H new ATOM 142 N ASP A 79 -13.497 -0.572 -10.219 1.00 1.00 N ATOM 143 CA ASP A 79 -13.747 -1.255 -11.492 1.00 1.00 C ATOM 144 C ASP A 79 -14.328 -2.675 -11.282 1.00 1.00 C ATOM 145 O ASP A 79 -13.641 -3.523 -10.700 1.00 1.00 O ATOM 146 CB ASP A 79 -12.420 -1.364 -12.253 1.00 1.00 C ATOM 147 CG ASP A 79 -12.596 -2.204 -13.525 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.413 -1.830 -14.399 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.952 -3.276 -13.611 1.00 1.00 O ATOM 0 H ASP A 79 -12.511 -0.351 -10.079 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.479 -0.676 -12.055 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.061 -0.368 -12.515 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.663 -1.817 -11.613 1.00 1.00 H new ATOM 154 N PRO A 80 -15.549 -2.989 -11.759 1.00 1.00 N ATOM 155 CA PRO A 80 -16.169 -4.299 -11.542 1.00 1.00 C ATOM 156 C PRO A 80 -15.514 -5.441 -12.340 1.00 1.00 C ATOM 157 O PRO A 80 -15.667 -6.609 -11.972 1.00 1.00 O ATOM 158 CB PRO A 80 -17.643 -4.117 -11.923 1.00 1.00 C ATOM 159 CG PRO A 80 -17.608 -2.988 -12.951 1.00 1.00 C ATOM 160 CD PRO A 80 -16.473 -2.100 -12.448 1.00 1.00 C ATOM 0 HA PRO A 80 -16.041 -4.606 -10.504 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.065 -5.030 -12.344 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.252 -3.854 -11.058 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.412 -3.363 -13.956 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.555 -2.449 -12.991 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.980 -1.589 -13.275 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.849 -1.329 -11.775 1.00 1.00 H new ATOM 168 N ALA A 81 -14.782 -5.136 -13.422 1.00 1.00 N ATOM 169 CA ALA A 81 -14.154 -6.138 -14.287 1.00 1.00 C ATOM 170 C ALA A 81 -12.865 -6.752 -13.694 1.00 1.00 C ATOM 171 O ALA A 81 -12.575 -7.926 -13.946 1.00 1.00 O ATOM 172 CB ALA A 81 -13.883 -5.483 -15.647 1.00 1.00 C ATOM 0 H ALA A 81 -14.609 -4.176 -13.721 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.840 -6.979 -14.390 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.415 -6.208 -16.313 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.824 -5.145 -16.082 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.218 -4.630 -15.514 1.00 1.00 H new ATOM 178 N THR A 82 -12.106 -5.985 -12.899 1.00 1.00 N ATOM 179 CA THR A 82 -10.775 -6.369 -12.374 1.00 1.00 C ATOM 180 C THR A 82 -10.570 -6.127 -10.872 1.00 1.00 C ATOM 181 O THR A 82 -9.646 -6.691 -10.283 1.00 1.00 O ATOM 182 CB THR A 82 -9.640 -5.667 -13.125 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.656 -4.274 -12.919 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.685 -5.975 -14.617 1.00 1.00 C ATOM 0 H THR A 82 -12.401 -5.058 -12.592 1.00 1.00 H new ATOM 0 HA THR A 82 -10.746 -7.446 -12.538 1.00 1.00 H new ATOM 0 HB THR A 82 -8.708 -6.059 -12.717 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.581 -3.970 -12.810 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.866 -5.461 -15.120 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.587 -7.050 -14.770 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.635 -5.635 -15.030 1.00 1.00 H new ATOM 192 N GLY A 83 -11.413 -5.304 -10.235 1.00 1.00 N ATOM 193 CA GLY A 83 -11.343 -4.976 -8.805 1.00 1.00 C ATOM 194 C GLY A 83 -10.452 -3.773 -8.454 1.00 1.00 C ATOM 195 O GLY A 83 -10.360 -3.428 -7.273 1.00 1.00 O ATOM 0 H GLY A 83 -12.183 -4.835 -10.713 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.352 -4.778 -8.444 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -10.977 -5.849 -8.265 1.00 1.00 H new ATOM 199 N LYS A 84 -9.806 -3.134 -9.442 1.00 1.00 N ATOM 200 CA LYS A 84 -8.972 -1.919 -9.287 1.00 1.00 C ATOM 201 C LYS A 84 -9.763 -0.740 -8.705 1.00 1.00 C ATOM 202 O LYS A 84 -10.957 -0.608 -8.959 1.00 1.00 O ATOM 203 CB LYS A 84 -8.364 -1.539 -10.649 1.00 1.00 C ATOM 204 CG LYS A 84 -7.289 -2.553 -11.058 1.00 1.00 C ATOM 205 CD LYS A 84 -6.695 -2.218 -12.436 1.00 1.00 C ATOM 206 CE LYS A 84 -5.725 -3.299 -12.942 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.455 -3.350 -12.163 1.00 1.00 N ATOM 0 H LYS A 84 -9.848 -3.457 -10.409 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.177 -2.146 -8.577 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.147 -1.504 -11.407 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.929 -0.541 -10.594 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.495 -2.565 -10.311 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.721 -3.554 -11.080 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.504 -2.096 -13.156 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.172 -1.264 -12.379 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -6.215 -4.271 -12.892 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.495 -3.111 -13.991 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -3.841 -4.096 -12.548 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -3.969 -2.433 -12.230 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.667 -3.557 -11.166 1.00 1.00 H new ATOM 221 N THR A 85 -9.096 0.139 -7.958 1.00 1.00 N ATOM 222 CA THR A 85 -9.718 1.262 -7.219 1.00 1.00 C ATOM 223 C THR A 85 -9.089 2.625 -7.534 1.00 1.00 C ATOM 224 O THR A 85 -7.937 2.717 -7.967 1.00 1.00 O ATOM 225 CB THR A 85 -9.639 1.046 -5.694 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.318 0.718 -5.306 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.568 -0.065 -5.211 1.00 1.00 C ATOM 0 H THR A 85 -8.084 0.098 -7.840 1.00 1.00 H new ATOM 0 HA THR A 85 -10.755 1.273 -7.554 1.00 1.00 H new ATOM 0 HB THR A 85 -9.952 1.985 -5.238 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.285 0.586 -4.335 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.473 -0.175 -4.131 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.598 0.188 -5.460 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.297 -1.003 -5.696 1.00 1.00 H new ATOM 235 N TRP A 86 -9.856 3.696 -7.290 1.00 1.00 N ATOM 236 CA TRP A 86 -9.395 5.093 -7.317 1.00 1.00 C ATOM 237 C TRP A 86 -10.145 5.924 -6.259 1.00 1.00 C ATOM 238 O TRP A 86 -11.225 5.527 -5.818 1.00 1.00 O ATOM 239 CB TRP A 86 -9.530 5.654 -8.743 1.00 1.00 C ATOM 240 CG TRP A 86 -9.018 7.052 -8.927 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.759 7.480 -8.670 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.753 8.239 -9.351 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.687 8.847 -8.855 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.892 9.369 -9.270 1.00 1.00 C ATOM 245 CE3 TRP A 86 -11.081 8.476 -9.750 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -9.334 10.674 -9.536 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.539 9.774 -10.033 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.678 10.874 -9.897 1.00 1.00 C ATOM 0 H TRP A 86 -10.846 3.613 -7.061 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.339 5.147 -7.053 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.997 4.995 -9.428 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.581 5.628 -9.029 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.937 6.849 -8.367 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.845 9.402 -8.703 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.763 7.643 -9.841 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.654 11.510 -9.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.558 9.926 -10.357 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -11.048 11.874 -10.070 1.00 1.00 H new ATOM 259 N SER A 87 -9.620 7.095 -5.876 1.00 1.00 N ATOM 260 CA SER A 87 -10.099 7.862 -4.703 1.00 1.00 C ATOM 261 C SER A 87 -10.445 9.341 -4.944 1.00 1.00 C ATOM 262 O SER A 87 -10.590 10.099 -3.986 1.00 1.00 O ATOM 263 CB SER A 87 -9.062 7.745 -3.571 1.00 1.00 C ATOM 264 OG SER A 87 -8.603 6.410 -3.413 1.00 1.00 O ATOM 0 H SER A 87 -8.848 7.545 -6.368 1.00 1.00 H new ATOM 0 HA SER A 87 -11.054 7.407 -4.439 1.00 1.00 H new ATOM 0 HB2 SER A 87 -8.216 8.398 -3.784 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.503 8.091 -2.636 1.00 1.00 H new ATOM 0 HG SER A 87 -7.945 6.374 -2.687 1.00 1.00 H new ATOM 270 N GLY A 88 -10.590 9.777 -6.201 1.00 1.00 N ATOM 271 CA GLY A 88 -11.031 11.146 -6.528 1.00 1.00 C ATOM 272 C GLY A 88 -9.917 12.206 -6.563 1.00 1.00 C ATOM 273 O GLY A 88 -10.225 13.396 -6.667 1.00 1.00 O ATOM 0 H GLY A 88 -10.407 9.197 -7.020 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -11.524 11.129 -7.500 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -11.779 11.453 -5.797 1.00 1.00 H new ATOM 277 N ARG A 89 -8.643 11.798 -6.457 1.00 1.00 N ATOM 278 CA ARG A 89 -7.457 12.682 -6.422 1.00 1.00 C ATOM 279 C ARG A 89 -6.326 12.161 -7.320 1.00 1.00 C ATOM 280 O ARG A 89 -6.222 10.958 -7.562 1.00 1.00 O ATOM 281 CB ARG A 89 -6.961 12.841 -4.969 1.00 1.00 C ATOM 282 CG ARG A 89 -7.981 13.539 -4.054 1.00 1.00 C ATOM 283 CD ARG A 89 -7.433 13.774 -2.641 1.00 1.00 C ATOM 284 NE ARG A 89 -6.361 14.793 -2.618 1.00 1.00 N ATOM 285 CZ ARG A 89 -5.613 15.128 -1.582 1.00 1.00 C ATOM 286 NH1 ARG A 89 -5.746 14.554 -0.415 1.00 1.00 N ATOM 287 NH2 ARG A 89 -4.706 16.059 -1.691 1.00 1.00 N ATOM 0 H ARG A 89 -8.397 10.810 -6.391 1.00 1.00 H new ATOM 0 HA ARG A 89 -7.756 13.655 -6.810 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -6.730 11.857 -4.561 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -6.032 13.412 -4.969 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -8.266 14.495 -4.494 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -8.885 12.934 -3.994 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -8.245 14.089 -1.986 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -7.048 12.836 -2.242 1.00 1.00 H new ATOM 0 HE ARG A 89 -6.181 15.288 -3.492 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -6.445 13.823 -0.283 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -5.151 14.838 0.364 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -4.569 16.536 -2.582 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -4.134 16.310 -0.885 1.00 1.00 H new ATOM 301 N GLY A 90 -5.468 13.067 -7.794 1.00 1.00 N ATOM 302 CA GLY A 90 -4.403 12.760 -8.762 1.00 1.00 C ATOM 303 C GLY A 90 -4.926 12.347 -10.150 1.00 1.00 C ATOM 304 O GLY A 90 -6.119 12.464 -10.447 1.00 1.00 O ATOM 0 H GLY A 90 -5.490 14.048 -7.515 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -3.761 13.634 -8.871 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -3.783 11.957 -8.364 1.00 1.00 H new ATOM 308 N ARG A 91 -4.024 11.870 -11.018 1.00 1.00 N ATOM 309 CA ARG A 91 -4.357 11.341 -12.355 1.00 1.00 C ATOM 310 C ARG A 91 -5.229 10.079 -12.253 1.00 1.00 C ATOM 311 O ARG A 91 -4.761 9.028 -11.812 1.00 1.00 O ATOM 312 CB ARG A 91 -3.059 11.104 -13.138 1.00 1.00 C ATOM 313 CG ARG A 91 -3.306 10.590 -14.566 1.00 1.00 C ATOM 314 CD ARG A 91 -1.989 10.475 -15.343 1.00 1.00 C ATOM 315 NE ARG A 91 -2.218 10.001 -16.724 1.00 1.00 N ATOM 316 CZ ARG A 91 -1.299 9.808 -17.656 1.00 1.00 C ATOM 317 NH1 ARG A 91 -0.030 10.018 -17.435 1.00 1.00 N ATOM 318 NH2 ARG A 91 -1.643 9.400 -18.844 1.00 1.00 N ATOM 0 H ARG A 91 -3.026 11.839 -10.811 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.954 12.071 -12.902 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -2.494 12.035 -13.185 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -2.442 10.384 -12.600 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -3.796 9.617 -14.527 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -3.983 11.266 -15.088 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -1.493 11.445 -15.367 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -1.319 9.787 -14.827 1.00 1.00 H new ATOM 0 HE ARG A 91 -3.184 9.802 -16.985 1.00 1.00 H new ATOM 0 HH11 ARG A 91 0.281 10.342 -16.519 1.00 1.00 H new ATOM 0 HH12 ARG A 91 0.650 9.858 -18.178 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -2.625 9.228 -19.060 1.00 1.00 H new ATOM 0 HH22 ARG A 91 -0.930 9.253 -19.559 1.00 1.00 H new ATOM 332 N GLN A 92 -6.494 10.185 -12.667 1.00 1.00 N ATOM 333 CA GLN A 92 -7.434 9.054 -12.716 1.00 1.00 C ATOM 334 C GLN A 92 -6.963 7.926 -13.669 1.00 1.00 C ATOM 335 O GLN A 92 -6.315 8.217 -14.682 1.00 1.00 O ATOM 336 CB GLN A 92 -8.841 9.562 -13.088 1.00 1.00 C ATOM 337 CG GLN A 92 -8.965 10.176 -14.494 1.00 1.00 C ATOM 338 CD GLN A 92 -10.380 10.687 -14.773 1.00 1.00 C ATOM 339 OE1 GLN A 92 -11.138 10.112 -15.542 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.789 11.788 -14.177 1.00 1.00 N ATOM 0 H GLN A 92 -6.902 11.065 -12.981 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.470 8.607 -11.723 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -9.543 8.732 -13.008 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -9.146 10.308 -12.355 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -8.256 10.998 -14.595 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -8.695 9.429 -15.241 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.169 12.280 -13.533 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.725 12.149 -14.359 1.00 1.00 H new ATOM 349 N PRO A 93 -7.281 6.646 -13.384 1.00 1.00 N ATOM 350 CA PRO A 93 -6.882 5.513 -14.223 1.00 1.00 C ATOM 351 C PRO A 93 -7.700 5.416 -15.525 1.00 1.00 C ATOM 352 O PRO A 93 -8.768 6.012 -15.655 1.00 1.00 O ATOM 353 CB PRO A 93 -7.073 4.279 -13.333 1.00 1.00 C ATOM 354 CG PRO A 93 -8.220 4.683 -12.410 1.00 1.00 C ATOM 355 CD PRO A 93 -7.975 6.172 -12.192 1.00 1.00 C ATOM 0 HA PRO A 93 -5.852 5.618 -14.565 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.322 3.395 -13.920 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.169 4.045 -12.771 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.191 4.496 -12.868 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.198 4.129 -11.472 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -8.915 6.705 -12.050 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.375 6.342 -11.298 1.00 1.00 H new ATOM 363 N ALA A 94 -7.222 4.616 -16.486 1.00 1.00 N ATOM 364 CA ALA A 94 -7.799 4.518 -17.834 1.00 1.00 C ATOM 365 C ALA A 94 -9.280 4.082 -17.861 1.00 1.00 C ATOM 366 O ALA A 94 -10.065 4.611 -18.650 1.00 1.00 O ATOM 367 CB ALA A 94 -6.929 3.567 -18.663 1.00 1.00 C ATOM 0 H ALA A 94 -6.413 4.010 -16.348 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.800 5.520 -18.264 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.341 3.480 -19.668 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.913 3.959 -18.719 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.913 2.584 -18.192 1.00 1.00 H new ATOM 373 N TRP A 95 -9.685 3.160 -16.975 1.00 1.00 N ATOM 374 CA TRP A 95 -11.080 2.703 -16.851 1.00 1.00 C ATOM 375 C TRP A 95 -12.049 3.797 -16.361 1.00 1.00 C ATOM 376 O TRP A 95 -13.243 3.735 -16.661 1.00 1.00 O ATOM 377 CB TRP A 95 -11.154 1.464 -15.942 1.00 1.00 C ATOM 378 CG TRP A 95 -10.518 1.565 -14.592 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.239 1.228 -14.306 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.128 1.945 -13.316 1.00 1.00 C ATOM 381 NE1 TRP A 95 -9.002 1.406 -12.957 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.131 1.837 -12.299 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.429 2.316 -12.901 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.392 2.130 -10.954 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.702 2.590 -11.549 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.689 2.514 -10.582 1.00 1.00 C ATOM 0 H TRP A 95 -9.050 2.706 -16.319 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.409 2.441 -17.857 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.205 1.211 -15.802 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.693 0.630 -16.471 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.514 0.874 -15.024 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.103 1.239 -12.505 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.221 2.390 -13.631 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.607 2.061 -10.215 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.704 2.862 -11.252 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.907 2.751 -9.551 1.00 1.00 H new ATOM 397 N LEU A 96 -11.544 4.817 -15.655 1.00 1.00 N ATOM 398 CA LEU A 96 -12.335 5.955 -15.170 1.00 1.00 C ATOM 399 C LEU A 96 -12.815 6.871 -16.314 1.00 1.00 C ATOM 400 O LEU A 96 -13.918 7.418 -16.260 1.00 1.00 O ATOM 401 CB LEU A 96 -11.484 6.742 -14.146 1.00 1.00 C ATOM 402 CG LEU A 96 -12.209 7.231 -12.884 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.469 8.053 -13.155 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.543 6.049 -11.976 1.00 1.00 C ATOM 0 H LEU A 96 -10.558 4.875 -15.401 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.238 5.574 -14.694 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -10.651 6.110 -13.838 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.057 7.608 -14.651 1.00 1.00 H new ATOM 0 HG LEU A 96 -11.512 7.908 -12.390 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -13.916 8.356 -12.208 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -13.208 8.939 -13.734 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -14.183 7.450 -13.717 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.057 6.409 -11.085 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -13.188 5.351 -12.510 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -11.623 5.543 -11.685 1.00 1.00 H new ATOM 416 N GLY A 97 -12.010 7.004 -17.373 1.00 1.00 N ATOM 417 CA GLY A 97 -12.198 7.951 -18.482 1.00 1.00 C ATOM 418 C GLY A 97 -13.250 7.548 -19.527 1.00 1.00 C ATOM 419 O GLY A 97 -12.978 7.632 -20.726 1.00 1.00 O ATOM 0 H GLY A 97 -11.174 6.431 -17.488 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.477 8.919 -18.066 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.242 8.085 -18.988 1.00 1.00 H new ATOM 423 N ASN A 98 -14.432 7.093 -19.093 1.00 1.00 N ATOM 424 CA ASN A 98 -15.540 6.701 -19.974 1.00 1.00 C ATOM 425 C ASN A 98 -16.922 7.089 -19.413 1.00 1.00 C ATOM 426 O ASN A 98 -17.659 7.832 -20.062 1.00 1.00 O ATOM 427 CB ASN A 98 -15.441 5.188 -20.246 1.00 1.00 C ATOM 428 CG ASN A 98 -16.536 4.695 -21.183 1.00 1.00 C ATOM 429 OD1 ASN A 98 -16.781 5.254 -22.243 1.00 1.00 O ATOM 430 ND2 ASN A 98 -17.235 3.638 -20.827 1.00 1.00 N ATOM 0 H ASN A 98 -14.649 6.985 -18.102 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.447 7.252 -20.910 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -14.467 4.962 -20.679 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -15.503 4.647 -19.302 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -17.977 3.289 -21.434 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -17.035 3.168 -19.944 1.00 1.00 H new ATOM 437 N ASP A 99 -17.270 6.622 -18.205 1.00 1.00 N ATOM 438 CA ASP A 99 -18.562 6.905 -17.553 1.00 1.00 C ATOM 439 C ASP A 99 -18.456 6.791 -16.013 1.00 1.00 C ATOM 440 O ASP A 99 -18.811 5.750 -15.451 1.00 1.00 O ATOM 441 CB ASP A 99 -19.648 5.973 -18.127 1.00 1.00 C ATOM 442 CG ASP A 99 -21.055 6.261 -17.560 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.300 7.372 -17.028 1.00 1.00 O ATOM 444 OD2 ASP A 99 -21.945 5.386 -17.696 1.00 1.00 O ATOM 0 H ASP A 99 -16.657 6.030 -17.645 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.847 7.935 -17.767 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -19.672 6.077 -19.212 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.381 4.938 -17.912 1.00 1.00 H new ATOM 449 N PRO A 100 -17.923 7.822 -15.317 1.00 1.00 N ATOM 450 CA PRO A 100 -17.616 7.789 -13.879 1.00 1.00 C ATOM 451 C PRO A 100 -18.705 7.227 -12.947 1.00 1.00 C ATOM 452 O PRO A 100 -18.393 6.585 -11.942 1.00 1.00 O ATOM 453 CB PRO A 100 -17.235 9.221 -13.507 1.00 1.00 C ATOM 454 CG PRO A 100 -16.646 9.774 -14.802 1.00 1.00 C ATOM 455 CD PRO A 100 -17.473 9.086 -15.888 1.00 1.00 C ATOM 0 HA PRO A 100 -16.811 7.071 -13.723 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.102 9.796 -13.181 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.511 9.246 -12.693 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.737 10.859 -14.854 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.586 9.538 -14.894 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.321 9.704 -16.182 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.876 8.918 -16.784 1.00 1.00 H new ATOM 463 N ALA A 101 -19.987 7.446 -13.267 1.00 1.00 N ATOM 464 CA ALA A 101 -21.120 6.962 -12.477 1.00 1.00 C ATOM 465 C ALA A 101 -21.260 5.421 -12.435 1.00 1.00 C ATOM 466 O ALA A 101 -21.849 4.890 -11.492 1.00 1.00 O ATOM 467 CB ALA A 101 -22.398 7.609 -13.026 1.00 1.00 C ATOM 0 H ALA A 101 -20.267 7.972 -14.095 1.00 1.00 H new ATOM 0 HA ALA A 101 -20.942 7.251 -11.441 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.257 7.262 -12.452 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.321 8.693 -12.945 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.526 7.332 -14.072 1.00 1.00 H new ATOM 473 N ALA A 102 -20.737 4.695 -13.432 1.00 1.00 N ATOM 474 CA ALA A 102 -20.953 3.252 -13.598 1.00 1.00 C ATOM 475 C ALA A 102 -20.299 2.372 -12.507 1.00 1.00 C ATOM 476 O ALA A 102 -20.756 1.252 -12.260 1.00 1.00 O ATOM 477 CB ALA A 102 -20.432 2.853 -14.987 1.00 1.00 C ATOM 0 H ALA A 102 -20.143 5.100 -14.156 1.00 1.00 H new ATOM 0 HA ALA A 102 -22.023 3.071 -13.497 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.580 1.784 -15.138 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.976 3.406 -15.752 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.369 3.086 -15.058 1.00 1.00 H new ATOM 483 N PHE A 103 -19.241 2.870 -11.855 1.00 1.00 N ATOM 484 CA PHE A 103 -18.372 2.112 -10.938 1.00 1.00 C ATOM 485 C PHE A 103 -18.025 2.887 -9.644 1.00 1.00 C ATOM 486 O PHE A 103 -17.034 2.590 -8.972 1.00 1.00 O ATOM 487 CB PHE A 103 -17.147 1.623 -11.742 1.00 1.00 C ATOM 488 CG PHE A 103 -16.562 2.661 -12.677 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.102 3.879 -12.154 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.574 2.458 -14.069 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.702 4.909 -13.012 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.151 3.483 -14.933 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.731 4.716 -14.404 1.00 1.00 C ATOM 0 H PHE A 103 -18.954 3.844 -11.953 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.905 1.241 -10.556 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.373 1.302 -11.044 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.435 0.747 -12.324 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.057 4.022 -11.084 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.908 1.514 -14.474 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.371 5.853 -12.605 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.149 3.324 -16.001 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.431 5.514 -15.067 1.00 1.00 H new ATOM 503 N LEU A 104 -18.815 3.908 -9.286 1.00 1.00 N ATOM 504 CA LEU A 104 -18.734 4.580 -7.977 1.00 1.00 C ATOM 505 C LEU A 104 -19.023 3.584 -6.839 1.00 1.00 C ATOM 506 O LEU A 104 -19.923 2.745 -6.945 1.00 1.00 O ATOM 507 CB LEU A 104 -19.739 5.744 -7.916 1.00 1.00 C ATOM 508 CG LEU A 104 -19.165 7.102 -8.353 1.00 1.00 C ATOM 509 CD1 LEU A 104 -20.301 8.117 -8.495 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.175 7.666 -7.326 1.00 1.00 C ATOM 0 H LEU A 104 -19.533 4.295 -9.898 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.724 4.971 -7.854 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.593 5.504 -8.549 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.113 5.832 -6.896 1.00 1.00 H new ATOM 0 HG LEU A 104 -18.648 6.939 -9.299 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.893 9.079 -8.805 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -21.011 7.766 -9.244 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.810 8.230 -7.538 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.795 8.626 -7.676 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.681 7.803 -6.370 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.345 6.971 -7.201 1.00 1.00 H new ATOM 522 N ILE A 105 -18.288 3.700 -5.732 1.00 1.00 N ATOM 523 CA ILE A 105 -18.534 2.926 -4.505 1.00 1.00 C ATOM 524 C ILE A 105 -19.716 3.555 -3.747 1.00 1.00 C ATOM 525 O ILE A 105 -19.666 4.728 -3.368 1.00 1.00 O ATOM 526 CB ILE A 105 -17.260 2.830 -3.637 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.104 2.176 -4.426 1.00 1.00 C ATOM 528 CG2 ILE A 105 -17.585 1.991 -2.388 1.00 1.00 C ATOM 529 CD1 ILE A 105 -14.762 2.301 -3.703 1.00 1.00 C ATOM 0 H ILE A 105 -17.496 4.339 -5.657 1.00 1.00 H new ATOM 0 HA ILE A 105 -18.797 1.900 -4.764 1.00 1.00 H new ATOM 0 HB ILE A 105 -16.942 3.832 -3.348 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.329 1.122 -4.589 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.029 2.642 -5.409 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -16.696 1.912 -1.762 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.384 2.472 -1.824 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -17.905 0.994 -2.692 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -13.982 1.826 -4.298 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.521 3.355 -3.564 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -14.825 1.812 -2.731 1.00 1.00 H new ATOM 541 N GLN A 106 -20.780 2.773 -3.533 1.00 1.00 N ATOM 542 CA GLN A 106 -22.032 3.191 -2.877 1.00 1.00 C ATOM 543 C GLN A 106 -22.576 2.076 -1.951 1.00 1.00 C ATOM 544 O GLN A 106 -22.309 0.895 -2.204 1.00 1.00 O ATOM 545 CB GLN A 106 -23.084 3.533 -3.955 1.00 1.00 C ATOM 546 CG GLN A 106 -22.704 4.758 -4.811 1.00 1.00 C ATOM 547 CD GLN A 106 -23.819 5.157 -5.784 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.435 4.338 -6.452 1.00 1.00 O ATOM 549 NE2 GLN A 106 -24.127 6.432 -5.906 1.00 1.00 N ATOM 0 H GLN A 106 -20.797 1.795 -3.821 1.00 1.00 H new ATOM 0 HA GLN A 106 -21.826 4.069 -2.265 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.219 2.670 -4.607 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.043 3.720 -3.471 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.478 5.600 -4.156 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -21.796 4.538 -5.373 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -23.626 7.132 -5.359 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -24.866 6.719 -6.548 1.00 1.00 H new ATOM 558 N PRO A 107 -23.370 2.411 -0.908 1.00 1.00 N ATOM 559 CA PRO A 107 -24.003 1.446 0.000 1.00 1.00 C ATOM 560 C PRO A 107 -25.227 0.751 -0.640 1.00 1.00 C ATOM 561 O PRO A 107 -26.376 0.948 -0.234 1.00 1.00 O ATOM 562 CB PRO A 107 -24.330 2.254 1.261 1.00 1.00 C ATOM 563 CG PRO A 107 -24.638 3.644 0.710 1.00 1.00 C ATOM 564 CD PRO A 107 -23.654 3.769 -0.454 1.00 1.00 C ATOM 0 HA PRO A 107 -23.348 0.608 0.239 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -25.181 1.836 1.799 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -23.491 2.273 1.957 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -25.672 3.728 0.377 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -24.481 4.420 1.459 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.081 4.366 -1.260 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -22.740 4.270 -0.136 1.00 1.00 H new ATOM 572 N ASP A 108 -24.984 -0.054 -1.682 1.00 1.00 N ATOM 573 CA ASP A 108 -25.986 -0.833 -2.419 1.00 1.00 C ATOM 574 C ASP A 108 -26.827 -1.786 -1.537 1.00 1.00 C ATOM 575 O ASP A 108 -27.978 -2.097 -1.858 1.00 1.00 O ATOM 576 CB ASP A 108 -25.273 -1.614 -3.530 1.00 1.00 C ATOM 577 CG ASP A 108 -26.261 -2.334 -4.465 1.00 1.00 C ATOM 578 OD1 ASP A 108 -26.998 -1.647 -5.215 1.00 1.00 O ATOM 579 OD2 ASP A 108 -26.277 -3.589 -4.480 1.00 1.00 O ATOM 0 H ASP A 108 -24.042 -0.186 -2.050 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.705 -0.126 -2.833 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -24.657 -0.930 -4.114 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -24.601 -2.346 -3.082 1.00 1.00 H new ATOM 584 N LEU A 109 -26.265 -2.188 -0.394 1.00 1.00 N ATOM 585 CA LEU A 109 -26.896 -2.907 0.708 1.00 1.00 C ATOM 586 C LEU A 109 -26.484 -2.273 2.060 1.00 1.00 C ATOM 587 O LEU A 109 -25.429 -1.630 2.123 1.00 1.00 O ATOM 588 CB LEU A 109 -26.475 -4.389 0.651 1.00 1.00 C ATOM 589 CG LEU A 109 -27.062 -5.203 -0.521 1.00 1.00 C ATOM 590 CD1 LEU A 109 -26.445 -6.603 -0.526 1.00 1.00 C ATOM 591 CD2 LEU A 109 -28.582 -5.362 -0.414 1.00 1.00 C ATOM 0 H LEU A 109 -25.280 -2.003 -0.204 1.00 1.00 H new ATOM 0 HA LEU A 109 -27.980 -2.841 0.618 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -25.388 -4.438 0.595 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -26.768 -4.868 1.585 1.00 1.00 H new ATOM 0 HG LEU A 109 -26.831 -4.659 -1.437 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -26.858 -7.180 -1.353 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -25.364 -6.524 -0.643 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -26.672 -7.104 0.415 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -28.948 -5.942 -1.261 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -28.829 -5.879 0.513 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -29.052 -4.378 -0.418 1.00 1.00 H new ATOM 603 N PRO A 110 -27.281 -2.439 3.136 1.00 1.00 N ATOM 604 CA PRO A 110 -26.966 -1.921 4.473 1.00 1.00 C ATOM 605 C PRO A 110 -25.562 -2.292 4.992 1.00 1.00 C ATOM 606 O PRO A 110 -25.081 -3.412 4.785 1.00 1.00 O ATOM 607 CB PRO A 110 -28.058 -2.463 5.397 1.00 1.00 C ATOM 608 CG PRO A 110 -29.244 -2.680 4.461 1.00 1.00 C ATOM 609 CD PRO A 110 -28.578 -3.104 3.154 1.00 1.00 C ATOM 0 HA PRO A 110 -26.945 -0.832 4.439 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -27.752 -3.392 5.878 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -28.298 -1.757 6.192 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -29.920 -3.448 4.837 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -29.832 -1.771 4.338 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -28.463 -4.187 3.107 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -29.180 -2.810 2.295 1.00 1.00 H new ATOM 617 N ALA A 111 -24.934 -1.357 5.712 1.00 1.00 N ATOM 618 CA ALA A 111 -23.610 -1.506 6.328 1.00 1.00 C ATOM 619 C ALA A 111 -23.499 -0.710 7.648 1.00 1.00 C ATOM 620 O ALA A 111 -24.267 0.230 7.875 1.00 1.00 O ATOM 621 CB ALA A 111 -22.562 -1.029 5.312 1.00 1.00 C ATOM 0 H ALA A 111 -25.348 -0.442 5.889 1.00 1.00 H new ATOM 0 HA ALA A 111 -23.443 -2.552 6.584 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -21.566 -1.128 5.743 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -22.629 -1.635 4.409 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -22.747 0.016 5.062 1.00 1.00 H new ATOM 627 N ILE A 112 -22.520 -1.082 8.490 1.00 1.00 N ATOM 628 CA ILE A 112 -22.203 -0.515 9.823 1.00 1.00 C ATOM 629 C ILE A 112 -23.425 0.025 10.604 1.00 1.00 C ATOM 630 O ILE A 112 -23.560 1.211 10.919 1.00 1.00 O ATOM 631 CB ILE A 112 -20.969 0.419 9.724 1.00 1.00 C ATOM 632 CG1 ILE A 112 -20.395 0.892 11.080 1.00 1.00 C ATOM 633 CG2 ILE A 112 -21.184 1.638 8.808 1.00 1.00 C ATOM 634 CD1 ILE A 112 -20.061 -0.243 12.059 1.00 1.00 C ATOM 0 H ILE A 112 -21.882 -1.839 8.245 1.00 1.00 H new ATOM 0 HA ILE A 112 -21.905 -1.332 10.481 1.00 1.00 H new ATOM 0 HB ILE A 112 -20.225 -0.234 9.268 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -19.492 1.473 10.895 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -21.114 1.562 11.551 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -20.278 2.244 8.790 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -21.414 1.298 7.798 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -22.013 2.236 9.187 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -19.665 0.178 12.983 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -20.964 -0.812 12.278 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -19.317 -0.902 11.612 1.00 1.00 H new ATOM 646 N LEU A 113 -24.341 -0.905 10.895 1.00 1.00 N ATOM 647 CA LEU A 113 -25.635 -0.649 11.543 1.00 1.00 C ATOM 648 C LEU A 113 -26.092 -1.806 12.456 1.00 1.00 C ATOM 649 O LEU A 113 -26.542 -1.559 13.578 1.00 1.00 O ATOM 650 CB LEU A 113 -26.668 -0.383 10.430 1.00 1.00 C ATOM 651 CG LEU A 113 -28.102 -0.098 10.918 1.00 1.00 C ATOM 652 CD1 LEU A 113 -28.181 1.169 11.775 1.00 1.00 C ATOM 653 CD2 LEU A 113 -29.023 0.082 9.712 1.00 1.00 C ATOM 0 H LEU A 113 -24.198 -1.892 10.679 1.00 1.00 H new ATOM 0 HA LEU A 113 -25.536 0.215 12.200 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -26.328 0.466 9.837 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -26.693 -1.247 9.766 1.00 1.00 H new ATOM 0 HG LEU A 113 -28.410 -0.947 11.528 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -29.211 1.328 12.095 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -27.542 1.056 12.651 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -27.847 2.026 11.190 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -30.038 0.284 10.056 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -28.672 0.918 9.108 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -29.018 -0.827 9.111 1.00 1.00 H new ATOM 665 N GLU A 114 -25.956 -3.055 11.991 1.00 1.00 N ATOM 666 CA GLU A 114 -26.344 -4.295 12.696 1.00 1.00 C ATOM 667 C GLU A 114 -25.507 -5.524 12.277 1.00 1.00 C ATOM 668 O GLU A 114 -25.396 -6.469 13.092 1.00 1.00 O ATOM 669 CB GLU A 114 -27.853 -4.558 12.513 1.00 1.00 C ATOM 670 CG GLU A 114 -28.318 -4.762 11.059 1.00 1.00 C ATOM 671 CD GLU A 114 -29.840 -5.031 11.000 1.00 1.00 C ATOM 672 OE1 GLU A 114 -30.638 -4.065 10.894 1.00 1.00 O ATOM 673 OE2 GLU A 114 -30.260 -6.215 11.051 1.00 1.00 O ATOM 0 H GLU A 114 -25.555 -3.243 11.072 1.00 1.00 H new ATOM 0 HA GLU A 114 -26.132 -4.140 13.754 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -28.123 -5.443 13.090 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -28.405 -3.720 12.938 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -28.078 -3.878 10.468 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -27.779 -5.599 10.614 1.00 1.00 H new TER 680 GLU A 114