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= -0.0264 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 -83:sc= 1.24 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= -0.101 USER MOD Single : A 92 GLN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 98 ASN : amide:sc= 0.808 K(o=0.81,f=0) USER MOD Single : A 106 GLN : amide:sc= 1.32 K(o=1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -5.881 8.775 12.159 1.00 1.00 N ATOM 2 CA MET A 71 -6.751 9.166 11.009 1.00 1.00 C ATOM 3 C MET A 71 -6.817 8.059 9.943 1.00 1.00 C ATOM 4 O MET A 71 -5.923 7.211 9.871 1.00 1.00 O ATOM 5 CB MET A 71 -6.367 10.540 10.396 1.00 1.00 C ATOM 6 CG MET A 71 -5.060 10.601 9.583 1.00 1.00 C ATOM 7 SD MET A 71 -3.515 10.379 10.517 1.00 1.00 S ATOM 8 CE MET A 71 -2.319 10.590 9.171 1.00 1.00 C ATOM 0 HA MET A 71 -7.755 9.289 11.415 1.00 1.00 H new ATOM 0 HB2 MET A 71 -7.183 10.863 9.750 1.00 1.00 H new ATOM 0 HB3 MET A 71 -6.296 11.265 11.207 1.00 1.00 H new ATOM 0 HG2 MET A 71 -5.104 9.836 8.808 1.00 1.00 H new ATOM 0 HG3 MET A 71 -5.017 11.565 9.077 1.00 1.00 H new ATOM 0 HE1 MET A 71 -1.307 10.485 9.563 1.00 1.00 H new ATOM 0 HE2 MET A 71 -2.493 9.831 8.408 1.00 1.00 H new ATOM 0 HE3 MET A 71 -2.437 11.580 8.731 1.00 1.00 H new ATOM 20 N SER A 72 -7.861 8.075 9.103 1.00 1.00 N ATOM 21 CA SER A 72 -8.150 7.045 8.082 1.00 1.00 C ATOM 22 C SER A 72 -8.700 7.655 6.781 1.00 1.00 C ATOM 23 O SER A 72 -9.173 8.796 6.769 1.00 1.00 O ATOM 24 CB SER A 72 -9.179 6.036 8.629 1.00 1.00 C ATOM 25 OG SER A 72 -8.696 5.398 9.805 1.00 1.00 O ATOM 0 H SER A 72 -8.552 8.826 9.111 1.00 1.00 H new ATOM 0 HA SER A 72 -7.207 6.547 7.855 1.00 1.00 H new ATOM 0 HB2 SER A 72 -10.115 6.550 8.849 1.00 1.00 H new ATOM 0 HB3 SER A 72 -9.397 5.286 7.868 1.00 1.00 H new ATOM 0 HG SER A 72 -9.368 4.764 10.133 1.00 1.00 H new ATOM 31 N THR A 73 -8.657 6.891 5.683 1.00 1.00 N ATOM 32 CA THR A 73 -9.209 7.266 4.362 1.00 1.00 C ATOM 33 C THR A 73 -9.824 6.058 3.631 1.00 1.00 C ATOM 34 O THR A 73 -9.607 4.908 4.030 1.00 1.00 O ATOM 35 CB THR A 73 -8.157 7.998 3.525 1.00 1.00 C ATOM 36 OG1 THR A 73 -8.720 8.493 2.327 1.00 1.00 O ATOM 37 CG2 THR A 73 -6.924 7.158 3.173 1.00 1.00 C ATOM 0 H THR A 73 -8.226 5.967 5.682 1.00 1.00 H new ATOM 0 HA THR A 73 -10.032 7.963 4.522 1.00 1.00 H new ATOM 0 HB THR A 73 -7.818 8.813 4.165 1.00 1.00 H new ATOM 0 HG1 THR A 73 -8.030 8.958 1.809 1.00 1.00 H new ATOM 0 HG21 THR A 73 -6.233 7.757 2.580 1.00 1.00 H new ATOM 0 HG22 THR A 73 -6.430 6.835 4.089 1.00 1.00 H new ATOM 0 HG23 THR A 73 -7.231 6.284 2.599 1.00 1.00 H new ATOM 45 N VAL A 74 -10.608 6.308 2.576 1.00 1.00 N ATOM 46 CA VAL A 74 -11.370 5.309 1.798 1.00 1.00 C ATOM 47 C VAL A 74 -11.339 5.612 0.287 1.00 1.00 C ATOM 48 O VAL A 74 -11.201 6.782 -0.094 1.00 1.00 O ATOM 49 CB VAL A 74 -12.841 5.222 2.278 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.942 4.606 3.678 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.576 6.569 2.284 1.00 1.00 C ATOM 0 H VAL A 74 -10.738 7.255 2.220 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.884 4.348 1.968 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.329 4.580 1.545 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.988 4.561 3.981 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.525 3.599 3.663 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.385 5.219 4.386 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.599 6.424 2.632 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -13.061 7.262 2.950 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.591 6.980 1.274 1.00 1.00 H new ATOM 61 N PRO A 75 -11.498 4.601 -0.595 1.00 1.00 N ATOM 62 CA PRO A 75 -11.623 4.810 -2.038 1.00 1.00 C ATOM 63 C PRO A 75 -12.920 5.534 -2.433 1.00 1.00 C ATOM 64 O PRO A 75 -13.884 5.609 -1.668 1.00 1.00 O ATOM 65 CB PRO A 75 -11.511 3.418 -2.669 1.00 1.00 C ATOM 66 CG PRO A 75 -12.016 2.490 -1.570 1.00 1.00 C ATOM 67 CD PRO A 75 -11.548 3.177 -0.290 1.00 1.00 C ATOM 0 HA PRO A 75 -10.839 5.474 -2.401 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.115 3.337 -3.573 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.484 3.186 -2.950 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.101 2.386 -1.598 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.597 1.488 -1.665 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.234 2.978 0.533 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.569 2.808 0.015 1.00 1.00 H new ATOM 75 N LYS A 76 -12.937 6.024 -3.680 1.00 1.00 N ATOM 76 CA LYS A 76 -14.074 6.726 -4.312 1.00 1.00 C ATOM 77 C LYS A 76 -14.661 5.967 -5.510 1.00 1.00 C ATOM 78 O LYS A 76 -15.842 6.117 -5.802 1.00 1.00 O ATOM 79 CB LYS A 76 -13.685 8.174 -4.668 1.00 1.00 C ATOM 80 CG LYS A 76 -13.377 9.022 -3.421 1.00 1.00 C ATOM 81 CD LYS A 76 -13.083 10.497 -3.757 1.00 1.00 C ATOM 82 CE LYS A 76 -14.294 11.305 -4.263 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.291 11.587 -3.185 1.00 1.00 N ATOM 0 H LYS A 76 -12.133 5.942 -4.303 1.00 1.00 H new ATOM 0 HA LYS A 76 -14.878 6.763 -3.577 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.812 8.163 -5.321 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.497 8.638 -5.228 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.223 8.972 -2.736 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.520 8.595 -2.900 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.687 10.985 -2.866 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.300 10.532 -4.515 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -13.946 12.247 -4.686 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.781 10.755 -5.068 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.084 12.132 -3.579 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.647 10.690 -2.798 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.837 12.135 -2.427 1.00 1.00 H new ATOM 97 N TYR A 77 -13.887 5.094 -6.157 1.00 1.00 N ATOM 98 CA TYR A 77 -14.280 4.361 -7.370 1.00 1.00 C ATOM 99 C TYR A 77 -13.772 2.914 -7.312 1.00 1.00 C ATOM 100 O TYR A 77 -12.683 2.667 -6.788 1.00 1.00 O ATOM 101 CB TYR A 77 -13.686 5.058 -8.609 1.00 1.00 C ATOM 102 CG TYR A 77 -13.969 6.543 -8.766 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.237 7.479 -8.008 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.888 7.001 -9.725 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.450 8.863 -8.174 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.058 8.383 -9.940 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.359 9.321 -9.154 1.00 1.00 C ATOM 108 OH TYR A 77 -14.563 10.653 -9.354 1.00 1.00 O ATOM 0 H TYR A 77 -12.942 4.868 -5.846 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.368 4.352 -7.435 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.605 4.919 -8.590 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.058 4.546 -9.497 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.506 7.133 -7.293 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.466 6.292 -10.299 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.920 9.571 -7.554 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.729 8.726 -10.713 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.221 10.779 -10.069 1.00 1.00 H new ATOM 118 N ARG A 78 -14.520 1.976 -7.903 1.00 1.00 N ATOM 119 CA ARG A 78 -14.172 0.550 -8.028 1.00 1.00 C ATOM 120 C ARG A 78 -14.690 -0.030 -9.353 1.00 1.00 C ATOM 121 O ARG A 78 -15.897 -0.122 -9.570 1.00 1.00 O ATOM 122 CB ARG A 78 -14.736 -0.220 -6.818 1.00 1.00 C ATOM 123 CG ARG A 78 -14.306 -1.700 -6.828 1.00 1.00 C ATOM 124 CD ARG A 78 -14.743 -2.438 -5.555 1.00 1.00 C ATOM 125 NE ARG A 78 -16.212 -2.571 -5.468 1.00 1.00 N ATOM 126 CZ ARG A 78 -16.902 -3.041 -4.443 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.324 -3.456 -3.351 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.201 -3.105 -4.496 1.00 1.00 N ATOM 0 H ARG A 78 -15.422 2.195 -8.326 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.087 0.445 -8.037 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.394 0.251 -5.896 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.824 -0.158 -6.823 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.735 -2.196 -7.699 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.222 -1.761 -6.928 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.288 -3.428 -5.536 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.375 -1.901 -4.681 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.748 -2.269 -6.282 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.308 -3.424 -3.268 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -16.888 -3.813 -2.579 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.693 -2.791 -5.332 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.727 -3.469 -3.701 1.00 1.00 H new ATOM 142 N ASP A 79 -13.774 -0.445 -10.223 1.00 1.00 N ATOM 143 CA ASP A 79 -14.065 -1.101 -11.500 1.00 1.00 C ATOM 144 C ASP A 79 -14.759 -2.470 -11.290 1.00 1.00 C ATOM 145 O ASP A 79 -14.162 -3.354 -10.665 1.00 1.00 O ATOM 146 CB ASP A 79 -12.751 -1.320 -12.256 1.00 1.00 C ATOM 147 CG ASP A 79 -13.012 -2.070 -13.568 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.631 -1.493 -14.494 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.648 -3.266 -13.640 1.00 1.00 O ATOM 0 H ASP A 79 -12.774 -0.331 -10.056 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.739 -0.460 -12.069 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.279 -0.360 -12.465 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -12.057 -1.888 -11.636 1.00 1.00 H new ATOM 154 N PRO A 80 -15.985 -2.700 -11.801 1.00 1.00 N ATOM 155 CA PRO A 80 -16.721 -3.944 -11.556 1.00 1.00 C ATOM 156 C PRO A 80 -16.157 -5.170 -12.301 1.00 1.00 C ATOM 157 O PRO A 80 -16.416 -6.303 -11.886 1.00 1.00 O ATOM 158 CB PRO A 80 -18.164 -3.644 -11.978 1.00 1.00 C ATOM 159 CG PRO A 80 -18.005 -2.564 -13.047 1.00 1.00 C ATOM 160 CD PRO A 80 -16.816 -1.757 -12.536 1.00 1.00 C ATOM 0 HA PRO A 80 -16.638 -4.226 -10.506 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.659 -4.531 -12.374 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.763 -3.292 -11.138 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.810 -2.993 -14.030 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.901 -1.950 -13.139 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.263 -1.309 -13.362 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.145 -0.941 -11.893 1.00 1.00 H new ATOM 168 N ALA A 81 -15.391 -4.973 -13.383 1.00 1.00 N ATOM 169 CA ALA A 81 -14.843 -6.059 -14.198 1.00 1.00 C ATOM 170 C ALA A 81 -13.570 -6.702 -13.599 1.00 1.00 C ATOM 171 O ALA A 81 -13.307 -7.883 -13.844 1.00 1.00 O ATOM 172 CB ALA A 81 -14.571 -5.506 -15.599 1.00 1.00 C ATOM 0 H ALA A 81 -15.134 -4.045 -13.718 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.577 -6.864 -14.231 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.161 -6.296 -16.229 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.502 -5.142 -16.033 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.856 -4.686 -15.534 1.00 1.00 H new ATOM 178 N THR A 82 -12.793 -5.947 -12.809 1.00 1.00 N ATOM 179 CA THR A 82 -11.458 -6.353 -12.312 1.00 1.00 C ATOM 180 C THR A 82 -11.223 -6.122 -10.816 1.00 1.00 C ATOM 181 O THR A 82 -10.289 -6.698 -10.251 1.00 1.00 O ATOM 182 CB THR A 82 -10.339 -5.649 -13.077 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.371 -4.259 -12.872 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.392 -5.958 -14.568 1.00 1.00 C ATOM 0 H THR A 82 -13.074 -5.020 -12.489 1.00 1.00 H new ATOM 0 HA THR A 82 -11.439 -7.429 -12.482 1.00 1.00 H new ATOM 0 HB THR A 82 -9.399 -6.036 -12.682 1.00 1.00 H new ATOM 0 HG1 THR A 82 -11.021 -3.853 -13.483 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.580 -5.438 -15.076 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.288 -7.032 -14.721 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.347 -5.625 -14.975 1.00 1.00 H new ATOM 192 N GLY A 83 -12.036 -5.286 -10.155 1.00 1.00 N ATOM 193 CA GLY A 83 -11.885 -4.931 -8.740 1.00 1.00 C ATOM 194 C GLY A 83 -10.845 -3.834 -8.454 1.00 1.00 C ATOM 195 O GLY A 83 -10.607 -3.519 -7.285 1.00 1.00 O ATOM 0 H GLY A 83 -12.832 -4.829 -10.600 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.852 -4.603 -8.358 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.609 -5.827 -8.183 1.00 1.00 H new ATOM 199 N LYS A 84 -10.223 -3.246 -9.491 1.00 1.00 N ATOM 200 CA LYS A 84 -9.331 -2.071 -9.391 1.00 1.00 C ATOM 201 C LYS A 84 -10.055 -0.869 -8.778 1.00 1.00 C ATOM 202 O LYS A 84 -11.256 -0.704 -8.973 1.00 1.00 O ATOM 203 CB LYS A 84 -8.773 -1.729 -10.784 1.00 1.00 C ATOM 204 CG LYS A 84 -7.758 -2.789 -11.226 1.00 1.00 C ATOM 205 CD LYS A 84 -7.210 -2.489 -12.631 1.00 1.00 C ATOM 206 CE LYS A 84 -6.237 -3.598 -13.062 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.677 -3.354 -14.422 1.00 1.00 N ATOM 0 H LYS A 84 -10.328 -3.582 -10.448 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.503 -2.318 -8.727 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.588 -1.673 -11.506 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.298 -0.748 -10.762 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.935 -2.826 -10.513 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.230 -3.772 -11.220 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -8.032 -2.417 -13.343 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.701 -1.525 -12.634 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.422 -3.665 -12.341 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.753 -4.558 -13.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -5.026 -4.125 -14.673 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.452 -3.316 -15.115 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.162 -2.451 -14.428 1.00 1.00 H new ATOM 221 N THR A 85 -9.331 -0.004 -8.070 1.00 1.00 N ATOM 222 CA THR A 85 -9.902 1.147 -7.334 1.00 1.00 C ATOM 223 C THR A 85 -9.145 2.460 -7.564 1.00 1.00 C ATOM 224 O THR A 85 -7.986 2.467 -7.983 1.00 1.00 O ATOM 225 CB THR A 85 -9.958 0.878 -5.813 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.695 0.458 -5.335 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.984 -0.192 -5.443 1.00 1.00 C ATOM 0 H THR A 85 -8.317 -0.075 -7.984 1.00 1.00 H new ATOM 0 HA THR A 85 -10.909 1.260 -7.736 1.00 1.00 H new ATOM 0 HB THR A 85 -10.253 1.820 -5.351 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.748 0.294 -4.370 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.981 -0.341 -4.363 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.976 0.129 -5.763 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.728 -1.128 -5.939 1.00 1.00 H new ATOM 235 N TRP A 86 -9.811 3.585 -7.267 1.00 1.00 N ATOM 236 CA TRP A 86 -9.211 4.928 -7.233 1.00 1.00 C ATOM 237 C TRP A 86 -9.874 5.796 -6.146 1.00 1.00 C ATOM 238 O TRP A 86 -10.998 5.507 -5.724 1.00 1.00 O ATOM 239 CB TRP A 86 -9.281 5.562 -8.631 1.00 1.00 C ATOM 240 CG TRP A 86 -8.535 6.856 -8.778 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.207 7.033 -8.584 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.058 8.177 -9.106 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.886 8.367 -8.757 1.00 1.00 N ATOM 244 CE2 TRP A 86 -7.991 9.120 -9.085 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.345 8.679 -9.369 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.195 10.487 -9.315 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.571 10.049 -9.581 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.498 10.953 -9.551 1.00 1.00 C ATOM 0 H TRP A 86 -10.805 3.587 -7.038 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.158 4.853 -6.962 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.889 4.849 -9.357 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.327 5.732 -8.884 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.505 6.252 -8.332 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -5.945 8.747 -8.654 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.180 7.995 -9.409 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.361 11.173 -9.311 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.573 10.407 -9.767 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.675 12.007 -9.709 1.00 1.00 H new ATOM 259 N SER A 87 -9.214 6.883 -5.725 1.00 1.00 N ATOM 260 CA SER A 87 -9.608 7.664 -4.529 1.00 1.00 C ATOM 261 C SER A 87 -9.564 9.196 -4.678 1.00 1.00 C ATOM 262 O SER A 87 -9.565 9.907 -3.672 1.00 1.00 O ATOM 263 CB SER A 87 -8.722 7.243 -3.343 1.00 1.00 C ATOM 264 OG SER A 87 -8.557 5.831 -3.266 1.00 1.00 O ATOM 0 H SER A 87 -8.390 7.252 -6.200 1.00 1.00 H new ATOM 0 HA SER A 87 -10.660 7.429 -4.368 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.745 7.716 -3.437 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.164 7.606 -2.415 1.00 1.00 H new ATOM 0 HG SER A 87 -7.987 5.610 -2.500 1.00 1.00 H new ATOM 270 N GLY A 88 -9.524 9.728 -5.904 1.00 1.00 N ATOM 271 CA GLY A 88 -9.581 11.182 -6.143 1.00 1.00 C ATOM 272 C GLY A 88 -8.228 11.914 -6.120 1.00 1.00 C ATOM 273 O GLY A 88 -8.214 13.145 -6.050 1.00 1.00 O ATOM 0 H GLY A 88 -9.452 9.171 -6.756 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.051 11.355 -7.111 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.229 11.631 -5.390 1.00 1.00 H new ATOM 277 N ARG A 89 -7.101 11.182 -6.151 1.00 1.00 N ATOM 278 CA ARG A 89 -5.727 11.715 -6.022 1.00 1.00 C ATOM 279 C ARG A 89 -4.756 11.053 -7.015 1.00 1.00 C ATOM 280 O ARG A 89 -4.905 9.875 -7.344 1.00 1.00 O ATOM 281 CB ARG A 89 -5.286 11.523 -4.553 1.00 1.00 C ATOM 282 CG ARG A 89 -3.965 12.230 -4.207 1.00 1.00 C ATOM 283 CD ARG A 89 -3.657 12.111 -2.710 1.00 1.00 C ATOM 284 NE ARG A 89 -2.381 12.775 -2.369 1.00 1.00 N ATOM 285 CZ ARG A 89 -1.832 12.874 -1.170 1.00 1.00 C ATOM 286 NH1 ARG A 89 -2.390 12.361 -0.109 1.00 1.00 N ATOM 287 NH2 ARG A 89 -0.697 13.493 -1.012 1.00 1.00 N ATOM 0 H ARG A 89 -7.118 10.169 -6.270 1.00 1.00 H new ATOM 0 HA ARG A 89 -5.713 12.775 -6.274 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -6.071 11.897 -3.895 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -5.181 10.457 -4.351 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -3.151 11.793 -4.786 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -4.026 13.282 -4.487 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -4.467 12.558 -2.133 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -3.608 11.059 -2.429 1.00 1.00 H new ATOM 0 HE ARG A 89 -1.869 13.202 -3.141 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -3.278 11.865 -0.189 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -1.939 12.456 0.801 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -0.225 13.906 -1.816 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -0.280 13.565 -0.084 1.00 1.00 H new ATOM 301 N GLY A 90 -3.747 11.800 -7.469 1.00 1.00 N ATOM 302 CA GLY A 90 -2.752 11.330 -8.448 1.00 1.00 C ATOM 303 C GLY A 90 -3.302 11.167 -9.874 1.00 1.00 C ATOM 304 O GLY A 90 -4.423 11.585 -10.180 1.00 1.00 O ATOM 0 H GLY A 90 -3.592 12.762 -7.166 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -1.919 12.033 -8.470 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.352 10.373 -8.113 1.00 1.00 H new ATOM 308 N ARG A 91 -2.499 10.563 -10.764 1.00 1.00 N ATOM 309 CA ARG A 91 -2.896 10.245 -12.152 1.00 1.00 C ATOM 310 C ARG A 91 -4.019 9.196 -12.161 1.00 1.00 C ATOM 311 O ARG A 91 -3.805 8.045 -11.779 1.00 1.00 O ATOM 312 CB ARG A 91 -1.702 9.780 -12.992 1.00 1.00 C ATOM 313 CG ARG A 91 -0.718 10.880 -13.431 1.00 1.00 C ATOM 314 CD ARG A 91 0.136 11.483 -12.307 1.00 1.00 C ATOM 315 NE ARG A 91 1.136 12.432 -12.846 1.00 1.00 N ATOM 316 CZ ARG A 91 2.097 13.045 -12.175 1.00 1.00 C ATOM 317 NH1 ARG A 91 2.270 12.874 -10.895 1.00 1.00 N ATOM 318 NH2 ARG A 91 2.916 13.854 -12.787 1.00 1.00 N ATOM 0 H ARG A 91 -1.545 10.277 -10.542 1.00 1.00 H new ATOM 0 HA ARG A 91 -3.272 11.160 -12.609 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -1.150 9.033 -12.421 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -2.082 9.283 -13.884 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -0.052 10.468 -14.189 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -1.283 11.682 -13.905 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -0.508 11.996 -11.592 1.00 1.00 H new ATOM 0 HD3 ARG A 91 0.643 10.685 -11.764 1.00 1.00 H new ATOM 0 HE ARG A 91 1.078 12.635 -13.844 1.00 1.00 H new ATOM 0 HH11 ARG A 91 1.653 12.250 -10.376 1.00 1.00 H new ATOM 0 HH12 ARG A 91 3.023 13.364 -10.412 1.00 1.00 H new ATOM 0 HH21 ARG A 91 2.818 14.017 -13.789 1.00 1.00 H new ATOM 0 HH22 ARG A 91 3.655 14.324 -12.264 1.00 1.00 H new ATOM 332 N GLN A 92 -5.218 9.605 -12.583 1.00 1.00 N ATOM 333 CA GLN A 92 -6.418 8.758 -12.645 1.00 1.00 C ATOM 334 C GLN A 92 -6.222 7.531 -13.577 1.00 1.00 C ATOM 335 O GLN A 92 -5.825 7.719 -14.734 1.00 1.00 O ATOM 336 CB GLN A 92 -7.590 9.633 -13.120 1.00 1.00 C ATOM 337 CG GLN A 92 -8.928 8.887 -13.079 1.00 1.00 C ATOM 338 CD GLN A 92 -10.070 9.743 -13.619 1.00 1.00 C ATOM 339 OE1 GLN A 92 -10.224 9.941 -14.815 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.923 10.272 -12.766 1.00 1.00 N ATOM 0 H GLN A 92 -5.388 10.559 -12.900 1.00 1.00 H new ATOM 0 HA GLN A 92 -6.624 8.352 -11.655 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -7.653 10.523 -12.493 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -7.397 9.973 -14.138 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -8.852 7.971 -13.665 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -9.148 8.592 -12.053 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.807 10.115 -11.765 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.700 10.839 -13.107 1.00 1.00 H new ATOM 349 N PRO A 93 -6.508 6.289 -13.127 1.00 1.00 N ATOM 350 CA PRO A 93 -6.508 5.087 -13.973 1.00 1.00 C ATOM 351 C PRO A 93 -7.394 5.183 -15.232 1.00 1.00 C ATOM 352 O PRO A 93 -8.438 5.838 -15.231 1.00 1.00 O ATOM 353 CB PRO A 93 -6.963 3.943 -13.068 1.00 1.00 C ATOM 354 CG PRO A 93 -6.573 4.405 -11.669 1.00 1.00 C ATOM 355 CD PRO A 93 -6.755 5.920 -11.739 1.00 1.00 C ATOM 0 HA PRO A 93 -5.507 4.936 -14.377 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -8.037 3.773 -13.148 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.472 3.006 -13.331 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -7.209 3.958 -10.905 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -5.545 4.134 -11.427 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -7.761 6.207 -11.432 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -6.060 6.428 -11.070 1.00 1.00 H new ATOM 363 N ALA A 94 -7.000 4.487 -16.304 1.00 1.00 N ATOM 364 CA ALA A 94 -7.617 4.616 -17.631 1.00 1.00 C ATOM 365 C ALA A 94 -9.106 4.214 -17.706 1.00 1.00 C ATOM 366 O ALA A 94 -9.872 4.828 -18.453 1.00 1.00 O ATOM 367 CB ALA A 94 -6.780 3.802 -18.625 1.00 1.00 C ATOM 0 H ALA A 94 -6.236 3.811 -16.276 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.619 5.677 -17.880 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.218 3.881 -19.620 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.761 4.189 -18.645 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.765 2.756 -18.318 1.00 1.00 H new ATOM 373 N TRP A 95 -9.543 3.213 -16.925 1.00 1.00 N ATOM 374 CA TRP A 95 -10.933 2.719 -16.938 1.00 1.00 C ATOM 375 C TRP A 95 -11.973 3.781 -16.553 1.00 1.00 C ATOM 376 O TRP A 95 -13.108 3.716 -17.028 1.00 1.00 O ATOM 377 CB TRP A 95 -11.086 1.462 -16.063 1.00 1.00 C ATOM 378 CG TRP A 95 -10.532 1.515 -14.676 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.274 1.150 -14.332 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.207 1.880 -13.430 1.00 1.00 C ATOM 381 NE1 TRP A 95 -9.107 1.293 -12.972 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.262 1.735 -12.368 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.515 2.294 -13.073 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.573 2.018 -11.034 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.839 2.567 -11.730 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.873 2.441 -10.722 1.00 1.00 C ATOM 0 H TRP A 95 -8.942 2.721 -16.264 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.140 2.456 -17.975 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.148 1.229 -15.992 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.611 0.630 -16.583 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.517 0.800 -15.019 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.238 1.096 -12.476 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.270 2.401 -13.838 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.827 1.913 -10.260 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.842 2.876 -11.474 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -12.132 2.671 -9.699 1.00 1.00 H new ATOM 397 N LEU A 96 -11.589 4.793 -15.763 1.00 1.00 N ATOM 398 CA LEU A 96 -12.487 5.882 -15.363 1.00 1.00 C ATOM 399 C LEU A 96 -12.902 6.811 -16.521 1.00 1.00 C ATOM 400 O LEU A 96 -13.909 7.508 -16.416 1.00 1.00 O ATOM 401 CB LEU A 96 -11.874 6.700 -14.219 1.00 1.00 C ATOM 402 CG LEU A 96 -11.815 5.925 -12.890 1.00 1.00 C ATOM 403 CD1 LEU A 96 -10.461 5.259 -12.665 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.041 6.876 -11.723 1.00 1.00 C ATOM 0 H LEU A 96 -10.646 4.879 -15.384 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.401 5.397 -15.020 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -10.866 7.008 -14.499 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -12.457 7.610 -14.077 1.00 1.00 H new ATOM 0 HG LEU A 96 -12.590 5.160 -12.946 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -10.471 4.726 -11.714 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -10.263 4.556 -13.474 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -9.680 6.019 -12.646 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -11.998 6.320 -10.787 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -11.268 7.644 -11.725 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -13.020 7.346 -11.821 1.00 1.00 H new ATOM 416 N GLY A 97 -12.169 6.803 -17.643 1.00 1.00 N ATOM 417 CA GLY A 97 -12.418 7.635 -18.828 1.00 1.00 C ATOM 418 C GLY A 97 -13.573 7.154 -19.722 1.00 1.00 C ATOM 419 O GLY A 97 -13.412 7.091 -20.943 1.00 1.00 O ATOM 0 H GLY A 97 -11.357 6.195 -17.754 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.629 8.653 -18.502 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.507 7.674 -19.425 1.00 1.00 H new ATOM 423 N ASN A 98 -14.716 6.782 -19.126 1.00 1.00 N ATOM 424 CA ASN A 98 -15.879 6.215 -19.824 1.00 1.00 C ATOM 425 C ASN A 98 -17.214 6.803 -19.314 1.00 1.00 C ATOM 426 O ASN A 98 -17.837 7.601 -20.015 1.00 1.00 O ATOM 427 CB ASN A 98 -15.836 4.676 -19.688 1.00 1.00 C ATOM 428 CG ASN A 98 -14.722 4.041 -20.506 1.00 1.00 C ATOM 429 OD1 ASN A 98 -14.783 3.967 -21.726 1.00 1.00 O ATOM 430 ND2 ASN A 98 -13.683 3.548 -19.869 1.00 1.00 N ATOM 0 H ASN A 98 -14.860 6.870 -18.120 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.826 6.486 -20.878 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.705 4.412 -18.638 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.793 4.261 -20.004 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -12.928 3.104 -20.392 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -13.632 3.610 -18.852 1.00 1.00 H new ATOM 437 N ASP A 99 -17.642 6.431 -18.100 1.00 1.00 N ATOM 438 CA ASP A 99 -18.918 6.850 -17.495 1.00 1.00 C ATOM 439 C ASP A 99 -18.869 6.720 -15.955 1.00 1.00 C ATOM 440 O ASP A 99 -19.280 5.686 -15.423 1.00 1.00 O ATOM 441 CB ASP A 99 -20.070 6.022 -18.094 1.00 1.00 C ATOM 442 CG ASP A 99 -21.443 6.405 -17.510 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.640 7.573 -17.094 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.356 5.545 -17.505 1.00 1.00 O ATOM 0 H ASP A 99 -17.099 5.815 -17.495 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.092 7.902 -17.723 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.088 6.161 -19.175 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.884 4.964 -17.911 1.00 1.00 H new ATOM 449 N PRO A 100 -18.314 7.717 -15.228 1.00 1.00 N ATOM 450 CA PRO A 100 -18.048 7.663 -13.785 1.00 1.00 C ATOM 451 C PRO A 100 -19.110 7.009 -12.894 1.00 1.00 C ATOM 452 O PRO A 100 -18.772 6.244 -11.991 1.00 1.00 O ATOM 453 CB PRO A 100 -17.750 9.102 -13.377 1.00 1.00 C ATOM 454 CG PRO A 100 -17.067 9.667 -14.621 1.00 1.00 C ATOM 455 CD PRO A 100 -17.798 8.969 -15.769 1.00 1.00 C ATOM 0 HA PRO A 100 -17.213 6.982 -13.620 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.659 9.650 -13.130 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -17.102 9.149 -12.502 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -17.169 10.751 -14.679 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -16.000 9.446 -14.630 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.608 9.591 -16.149 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.122 8.782 -16.603 1.00 1.00 H new ATOM 463 N ALA A 101 -20.396 7.260 -13.142 1.00 1.00 N ATOM 464 CA ALA A 101 -21.479 6.717 -12.326 1.00 1.00 C ATOM 465 C ALA A 101 -21.604 5.176 -12.354 1.00 1.00 C ATOM 466 O ALA A 101 -22.176 4.598 -11.425 1.00 1.00 O ATOM 467 CB ALA A 101 -22.788 7.394 -12.749 1.00 1.00 C ATOM 0 H ALA A 101 -20.715 7.845 -13.914 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.243 6.941 -11.286 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.610 7.002 -12.151 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.708 8.470 -12.594 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.978 7.192 -13.803 1.00 1.00 H new ATOM 473 N ALA A 102 -21.052 4.502 -13.372 1.00 1.00 N ATOM 474 CA ALA A 102 -21.051 3.041 -13.482 1.00 1.00 C ATOM 475 C ALA A 102 -20.124 2.340 -12.462 1.00 1.00 C ATOM 476 O ALA A 102 -20.351 1.173 -12.131 1.00 1.00 O ATOM 477 CB ALA A 102 -20.659 2.668 -14.917 1.00 1.00 C ATOM 0 H ALA A 102 -20.587 4.965 -14.153 1.00 1.00 H new ATOM 0 HA ALA A 102 -22.055 2.688 -13.246 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.652 1.583 -15.022 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -21.380 3.095 -15.614 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.666 3.060 -15.137 1.00 1.00 H new ATOM 483 N PHE A 103 -19.093 3.038 -11.965 1.00 1.00 N ATOM 484 CA PHE A 103 -18.063 2.490 -11.067 1.00 1.00 C ATOM 485 C PHE A 103 -17.742 3.379 -9.845 1.00 1.00 C ATOM 486 O PHE A 103 -16.911 3.005 -9.016 1.00 1.00 O ATOM 487 CB PHE A 103 -16.826 2.100 -11.894 1.00 1.00 C ATOM 488 CG PHE A 103 -16.438 3.113 -12.946 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.821 4.312 -12.559 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.778 2.896 -14.294 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.549 5.300 -13.515 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.517 3.889 -15.250 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.912 5.094 -14.859 1.00 1.00 C ATOM 0 H PHE A 103 -18.947 4.024 -12.181 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.468 1.590 -10.605 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.983 1.954 -11.219 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.015 1.143 -12.380 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.556 4.474 -11.525 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.239 1.966 -14.592 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.062 6.218 -13.221 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.781 3.727 -16.285 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.725 5.865 -15.592 1.00 1.00 H new ATOM 503 N LEU A 104 -18.377 4.549 -9.691 1.00 1.00 N ATOM 504 CA LEU A 104 -18.321 5.338 -8.449 1.00 1.00 C ATOM 505 C LEU A 104 -18.868 4.487 -7.291 1.00 1.00 C ATOM 506 O LEU A 104 -19.928 3.871 -7.424 1.00 1.00 O ATOM 507 CB LEU A 104 -19.167 6.620 -8.595 1.00 1.00 C ATOM 508 CG LEU A 104 -18.343 7.859 -8.978 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.266 8.993 -9.424 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.507 8.376 -7.798 1.00 1.00 C ATOM 0 H LEU A 104 -18.944 4.977 -10.423 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.288 5.621 -8.246 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.934 6.455 -9.352 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.684 6.814 -7.655 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.679 7.556 -9.787 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.669 9.864 -9.692 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.847 8.671 -10.289 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -19.942 9.253 -8.610 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -16.939 9.252 -8.111 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.168 8.646 -6.975 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.819 7.596 -7.470 1.00 1.00 H new ATOM 522 N ILE A 105 -18.184 4.476 -6.147 1.00 1.00 N ATOM 523 CA ILE A 105 -18.690 3.830 -4.927 1.00 1.00 C ATOM 524 C ILE A 105 -19.866 4.661 -4.388 1.00 1.00 C ATOM 525 O ILE A 105 -19.737 5.867 -4.162 1.00 1.00 O ATOM 526 CB ILE A 105 -17.561 3.627 -3.892 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.489 2.665 -4.460 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.138 3.066 -2.576 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.206 2.678 -3.627 1.00 1.00 C ATOM 0 H ILE A 105 -17.268 4.911 -6.036 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.056 2.828 -5.152 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.095 4.591 -3.685 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.891 1.652 -4.490 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.257 2.947 -5.487 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.332 2.928 -1.855 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.870 3.766 -2.172 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.620 2.108 -2.769 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.483 1.989 -4.062 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.788 3.685 -3.618 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.432 2.370 -2.606 1.00 1.00 H new ATOM 541 N GLN A 106 -21.024 4.014 -4.217 1.00 1.00 N ATOM 542 CA GLN A 106 -22.319 4.641 -3.918 1.00 1.00 C ATOM 543 C GLN A 106 -23.083 3.841 -2.835 1.00 1.00 C ATOM 544 O GLN A 106 -22.890 2.626 -2.727 1.00 1.00 O ATOM 545 CB GLN A 106 -23.135 4.711 -5.230 1.00 1.00 C ATOM 546 CG GLN A 106 -22.605 5.767 -6.218 1.00 1.00 C ATOM 547 CD GLN A 106 -23.129 5.551 -7.640 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.158 6.075 -8.045 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.429 4.789 -8.453 1.00 1.00 N ATOM 0 H GLN A 106 -21.089 2.998 -4.286 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.163 5.645 -3.524 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.121 3.733 -5.711 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.175 4.935 -4.992 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.894 6.760 -5.874 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -21.515 5.738 -6.227 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -21.570 4.348 -8.125 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -22.746 4.640 -9.411 1.00 1.00 H new ATOM 558 N PRO A 107 -23.968 4.485 -2.047 1.00 1.00 N ATOM 559 CA PRO A 107 -24.672 3.849 -0.925 1.00 1.00 C ATOM 560 C PRO A 107 -25.879 2.976 -1.330 1.00 1.00 C ATOM 561 O PRO A 107 -26.513 2.372 -0.464 1.00 1.00 O ATOM 562 CB PRO A 107 -25.105 5.021 -0.031 1.00 1.00 C ATOM 563 CG PRO A 107 -25.360 6.142 -1.035 1.00 1.00 C ATOM 564 CD PRO A 107 -24.257 5.917 -2.066 1.00 1.00 C ATOM 0 HA PRO A 107 -24.013 3.139 -0.425 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -26.000 4.782 0.543 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -24.329 5.290 0.686 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -26.352 6.071 -1.480 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -25.288 7.126 -0.572 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.580 6.236 -3.057 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -23.368 6.497 -1.818 1.00 1.00 H new ATOM 572 N ASP A 108 -26.212 2.908 -2.628 1.00 1.00 N ATOM 573 CA ASP A 108 -27.436 2.289 -3.187 1.00 1.00 C ATOM 574 C ASP A 108 -28.754 2.723 -2.488 1.00 1.00 C ATOM 575 O ASP A 108 -29.722 1.963 -2.398 1.00 1.00 O ATOM 576 CB ASP A 108 -27.236 0.762 -3.268 1.00 1.00 C ATOM 577 CG ASP A 108 -28.288 0.053 -4.143 1.00 1.00 C ATOM 578 OD1 ASP A 108 -28.581 0.536 -5.266 1.00 1.00 O ATOM 579 OD2 ASP A 108 -28.784 -1.028 -3.741 1.00 1.00 O ATOM 0 H ASP A 108 -25.612 3.299 -3.354 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.577 2.671 -4.198 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -26.243 0.554 -3.666 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -27.270 0.345 -2.262 1.00 1.00 H new ATOM 584 N LEU A 109 -28.786 3.966 -1.984 1.00 1.00 N ATOM 585 CA LEU A 109 -29.891 4.590 -1.242 1.00 1.00 C ATOM 586 C LEU A 109 -30.066 6.074 -1.641 1.00 1.00 C ATOM 587 O LEU A 109 -29.100 6.700 -2.095 1.00 1.00 O ATOM 588 CB LEU A 109 -29.597 4.480 0.271 1.00 1.00 C ATOM 589 CG LEU A 109 -29.755 3.073 0.879 1.00 1.00 C ATOM 590 CD1 LEU A 109 -29.275 3.086 2.331 1.00 1.00 C ATOM 591 CD2 LEU A 109 -31.213 2.602 0.877 1.00 1.00 C ATOM 0 H LEU A 109 -27.994 4.600 -2.090 1.00 1.00 H new ATOM 0 HA LEU A 109 -30.818 4.071 -1.484 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -28.578 4.822 0.451 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -30.260 5.163 0.802 1.00 1.00 H new ATOM 0 HG LEU A 109 -29.163 2.393 0.266 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -29.387 2.090 2.760 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -28.226 3.380 2.365 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -29.869 3.797 2.904 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -31.274 1.606 1.315 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -31.820 3.293 1.462 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -31.584 2.571 -0.147 1.00 1.00 H new ATOM 603 N PRO A 110 -31.263 6.668 -1.450 1.00 1.00 N ATOM 604 CA PRO A 110 -31.498 8.094 -1.696 1.00 1.00 C ATOM 605 C PRO A 110 -30.757 8.999 -0.695 1.00 1.00 C ATOM 606 O PRO A 110 -30.442 8.601 0.433 1.00 1.00 O ATOM 607 CB PRO A 110 -33.018 8.272 -1.608 1.00 1.00 C ATOM 608 CG PRO A 110 -33.456 7.157 -0.659 1.00 1.00 C ATOM 609 CD PRO A 110 -32.489 6.025 -0.988 1.00 1.00 C ATOM 0 HA PRO A 110 -31.109 8.393 -2.669 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -33.285 9.256 -1.221 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -33.490 8.175 -2.586 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -33.379 7.462 0.385 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -34.492 6.865 -0.831 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -32.299 5.406 -0.111 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -32.900 5.371 -1.757 1.00 1.00 H new ATOM 617 N ALA A 111 -30.502 10.240 -1.118 1.00 1.00 N ATOM 618 CA ALA A 111 -29.765 11.259 -0.364 1.00 1.00 C ATOM 619 C ALA A 111 -30.263 12.690 -0.668 1.00 1.00 C ATOM 620 O ALA A 111 -30.986 12.919 -1.641 1.00 1.00 O ATOM 621 CB ALA A 111 -28.276 11.106 -0.714 1.00 1.00 C ATOM 0 H ALA A 111 -30.815 10.576 -2.029 1.00 1.00 H new ATOM 0 HA ALA A 111 -29.928 11.109 0.703 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -27.696 11.851 -0.169 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -27.938 10.108 -0.436 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -28.137 11.251 -1.785 1.00 1.00 H new ATOM 627 N ILE A 112 -29.834 13.667 0.137 1.00 1.00 N ATOM 628 CA ILE A 112 -30.212 15.090 0.035 1.00 1.00 C ATOM 629 C ILE A 112 -29.252 15.793 -0.943 1.00 1.00 C ATOM 630 O ILE A 112 -28.467 16.676 -0.595 1.00 1.00 O ATOM 631 CB ILE A 112 -30.317 15.756 1.434 1.00 1.00 C ATOM 632 CG1 ILE A 112 -31.181 14.917 2.410 1.00 1.00 C ATOM 633 CG2 ILE A 112 -30.958 17.152 1.311 1.00 1.00 C ATOM 634 CD1 ILE A 112 -31.229 15.453 3.848 1.00 1.00 C ATOM 0 H ILE A 112 -29.190 13.488 0.908 1.00 1.00 H new ATOM 0 HA ILE A 112 -31.216 15.188 -0.379 1.00 1.00 H new ATOM 0 HB ILE A 112 -29.303 15.828 1.827 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -32.198 14.866 2.022 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -30.796 13.897 2.430 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -31.026 17.609 2.298 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -30.345 17.778 0.663 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -31.957 17.057 0.885 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -31.856 14.803 4.458 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -30.221 15.477 4.261 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -31.644 16.461 3.847 1.00 1.00 H new ATOM 646 N LEU A 113 -29.299 15.300 -2.180 1.00 1.00 N ATOM 647 CA LEU A 113 -28.438 15.674 -3.315 1.00 1.00 C ATOM 648 C LEU A 113 -29.240 16.059 -4.582 1.00 1.00 C ATOM 649 O LEU A 113 -28.649 16.325 -5.634 1.00 1.00 O ATOM 650 CB LEU A 113 -27.456 14.514 -3.604 1.00 1.00 C ATOM 651 CG LEU A 113 -26.464 14.183 -2.473 1.00 1.00 C ATOM 652 CD1 LEU A 113 -25.621 12.972 -2.875 1.00 1.00 C ATOM 653 CD2 LEU A 113 -25.503 15.334 -2.170 1.00 1.00 C ATOM 0 H LEU A 113 -29.979 14.585 -2.438 1.00 1.00 H new ATOM 0 HA LEU A 113 -27.883 16.570 -3.037 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -28.036 13.619 -3.828 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -26.888 14.758 -4.501 1.00 1.00 H new ATOM 0 HG LEU A 113 -27.061 13.987 -1.582 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -24.918 12.736 -2.076 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -26.273 12.116 -3.049 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -25.070 13.199 -3.787 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -24.828 15.042 -1.365 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -24.923 15.568 -3.063 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -26.072 16.213 -1.866 1.00 1.00 H new ATOM 665 N GLU A 114 -30.577 16.108 -4.494 1.00 1.00 N ATOM 666 CA GLU A 114 -31.517 16.453 -5.579 1.00 1.00 C ATOM 667 C GLU A 114 -32.753 17.216 -5.060 1.00 1.00 C ATOM 668 O GLU A 114 -33.028 18.324 -5.577 1.00 1.00 O ATOM 669 CB GLU A 114 -31.904 15.182 -6.348 1.00 1.00 C ATOM 670 CG GLU A 114 -32.845 15.454 -7.534 1.00 1.00 C ATOM 671 CD GLU A 114 -33.103 14.163 -8.345 1.00 1.00 C ATOM 672 OE1 GLU A 114 -34.066 13.413 -8.033 1.00 1.00 O ATOM 673 OE2 GLU A 114 -32.354 13.881 -9.318 1.00 1.00 O ATOM 0 H GLU A 114 -31.060 15.898 -3.621 1.00 1.00 H new ATOM 0 HA GLU A 114 -31.016 17.135 -6.265 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -30.999 14.697 -6.714 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -32.385 14.483 -5.664 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -33.791 15.853 -7.168 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -32.408 16.214 -8.182 1.00 1.00 H new TER 680 GLU A 114