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= -0.0621 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 -70:sc= 1.22 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 USER MOD Single : A 92 GLN : amide:sc= 0.8 K(o=0.8,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 106 GLN : amide:sc= 0.797 K(o=0.8,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -3.779 3.360 3.004 1.00 1.00 N ATOM 2 CA MET A 71 -3.884 4.700 2.349 1.00 1.00 C ATOM 3 C MET A 71 -4.615 5.693 3.274 1.00 1.00 C ATOM 4 O MET A 71 -5.536 5.302 3.989 1.00 1.00 O ATOM 5 CB MET A 71 -4.544 4.591 0.947 1.00 1.00 C ATOM 6 CG MET A 71 -4.254 5.768 -0.003 1.00 1.00 C ATOM 7 SD MET A 71 -5.207 7.292 0.269 1.00 1.00 S ATOM 8 CE MET A 71 -4.426 8.371 -0.962 1.00 1.00 C ATOM 0 HA MET A 71 -2.880 5.090 2.185 1.00 1.00 H new ATOM 0 HB2 MET A 71 -4.205 3.670 0.473 1.00 1.00 H new ATOM 0 HB3 MET A 71 -5.623 4.505 1.076 1.00 1.00 H new ATOM 0 HG2 MET A 71 -3.194 6.012 0.071 1.00 1.00 H new ATOM 0 HG3 MET A 71 -4.433 5.433 -1.025 1.00 1.00 H new ATOM 0 HE1 MET A 71 -4.893 9.355 -0.932 1.00 1.00 H new ATOM 0 HE2 MET A 71 -3.363 8.467 -0.740 1.00 1.00 H new ATOM 0 HE3 MET A 71 -4.552 7.940 -1.955 1.00 1.00 H new ATOM 20 N SER A 72 -4.198 6.966 3.292 1.00 1.00 N ATOM 21 CA SER A 72 -4.655 8.006 4.240 1.00 1.00 C ATOM 22 C SER A 72 -6.150 8.369 4.191 1.00 1.00 C ATOM 23 O SER A 72 -6.662 8.956 5.146 1.00 1.00 O ATOM 24 CB SER A 72 -3.835 9.289 4.024 1.00 1.00 C ATOM 25 OG SER A 72 -2.440 9.005 4.077 1.00 1.00 O ATOM 0 H SER A 72 -3.510 7.318 2.627 1.00 1.00 H new ATOM 0 HA SER A 72 -4.499 7.562 5.223 1.00 1.00 H new ATOM 0 HB2 SER A 72 -4.086 9.730 3.059 1.00 1.00 H new ATOM 0 HB3 SER A 72 -4.092 10.024 4.787 1.00 1.00 H new ATOM 0 HG SER A 72 -1.932 9.831 3.936 1.00 1.00 H new ATOM 31 N THR A 73 -6.866 8.037 3.107 1.00 1.00 N ATOM 32 CA THR A 73 -8.322 8.245 2.960 1.00 1.00 C ATOM 33 C THR A 73 -9.015 7.081 2.229 1.00 1.00 C ATOM 34 O THR A 73 -8.359 6.218 1.638 1.00 1.00 O ATOM 35 CB THR A 73 -8.623 9.611 2.340 1.00 1.00 C ATOM 36 OG1 THR A 73 -10.012 9.878 2.374 1.00 1.00 O ATOM 37 CG2 THR A 73 -8.127 9.788 0.903 1.00 1.00 C ATOM 0 H THR A 73 -6.442 7.606 2.286 1.00 1.00 H new ATOM 0 HA THR A 73 -8.755 8.250 3.960 1.00 1.00 H new ATOM 0 HB THR A 73 -8.068 10.320 2.954 1.00 1.00 H new ATOM 0 HG1 THR A 73 -10.186 10.756 1.975 1.00 1.00 H new ATOM 0 HG21 THR A 73 -8.386 10.786 0.549 1.00 1.00 H new ATOM 0 HG22 THR A 73 -7.045 9.662 0.874 1.00 1.00 H new ATOM 0 HG23 THR A 73 -8.597 9.042 0.262 1.00 1.00 H new ATOM 45 N VAL A 74 -10.350 7.030 2.293 1.00 1.00 N ATOM 46 CA VAL A 74 -11.200 6.006 1.657 1.00 1.00 C ATOM 47 C VAL A 74 -11.178 6.086 0.113 1.00 1.00 C ATOM 48 O VAL A 74 -10.961 7.167 -0.447 1.00 1.00 O ATOM 49 CB VAL A 74 -12.659 6.106 2.162 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.747 5.736 3.646 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.298 7.490 1.963 1.00 1.00 C ATOM 0 H VAL A 74 -10.892 7.724 2.807 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.781 5.042 1.944 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.219 5.398 1.551 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.782 5.813 3.980 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.396 4.714 3.788 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.126 6.417 4.228 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.320 7.477 2.343 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -12.719 8.239 2.504 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.309 7.737 0.901 1.00 1.00 H new ATOM 61 N PRO A 75 -11.447 4.973 -0.605 1.00 1.00 N ATOM 62 CA PRO A 75 -11.658 5.000 -2.053 1.00 1.00 C ATOM 63 C PRO A 75 -12.963 5.720 -2.437 1.00 1.00 C ATOM 64 O PRO A 75 -13.873 5.903 -1.626 1.00 1.00 O ATOM 65 CB PRO A 75 -11.640 3.532 -2.494 1.00 1.00 C ATOM 66 CG PRO A 75 -12.168 2.797 -1.265 1.00 1.00 C ATOM 67 CD PRO A 75 -11.601 3.611 -0.102 1.00 1.00 C ATOM 0 HA PRO A 75 -10.881 5.571 -2.561 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.272 3.365 -3.366 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.636 3.203 -2.760 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.258 2.774 -1.247 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.826 1.762 -1.237 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.272 3.585 0.757 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.645 3.206 0.229 1.00 1.00 H new ATOM 75 N LYS A 76 -13.050 6.077 -3.722 1.00 1.00 N ATOM 76 CA LYS A 76 -14.209 6.718 -4.372 1.00 1.00 C ATOM 77 C LYS A 76 -14.783 5.890 -5.525 1.00 1.00 C ATOM 78 O LYS A 76 -15.983 5.947 -5.773 1.00 1.00 O ATOM 79 CB LYS A 76 -13.853 8.131 -4.859 1.00 1.00 C ATOM 80 CG LYS A 76 -13.584 9.158 -3.749 1.00 1.00 C ATOM 81 CD LYS A 76 -13.412 10.547 -4.393 1.00 1.00 C ATOM 82 CE LYS A 76 -12.908 11.630 -3.428 1.00 1.00 C ATOM 83 NZ LYS A 76 -13.928 12.013 -2.406 1.00 1.00 N ATOM 0 H LYS A 76 -12.280 5.922 -4.373 1.00 1.00 H new ATOM 0 HA LYS A 76 -14.986 6.785 -3.611 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.970 8.067 -5.494 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.668 8.499 -5.482 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.410 9.171 -3.038 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.688 8.886 -3.192 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.714 10.465 -5.226 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.369 10.863 -4.809 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -12.011 11.272 -2.923 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -12.622 12.514 -3.998 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -13.536 12.746 -1.782 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.776 12.382 -2.883 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.184 11.178 -1.841 1.00 1.00 H new ATOM 97 N TYR A 77 -13.961 5.073 -6.189 1.00 1.00 N ATOM 98 CA TYR A 77 -14.342 4.335 -7.401 1.00 1.00 C ATOM 99 C TYR A 77 -13.802 2.900 -7.357 1.00 1.00 C ATOM 100 O TYR A 77 -12.691 2.686 -6.868 1.00 1.00 O ATOM 101 CB TYR A 77 -13.787 5.058 -8.644 1.00 1.00 C ATOM 102 CG TYR A 77 -13.999 6.562 -8.692 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.065 7.410 -8.068 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.089 7.119 -9.389 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.221 8.807 -8.125 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.231 8.521 -9.467 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.301 9.370 -8.829 1.00 1.00 C ATOM 108 OH TYR A 77 -14.432 10.724 -8.891 1.00 1.00 O ATOM 0 H TYR A 77 -12.999 4.902 -5.898 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.430 4.295 -7.454 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.717 4.860 -8.707 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.245 4.618 -9.530 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.223 6.985 -7.542 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.815 6.474 -9.863 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.510 9.449 -7.627 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.056 8.947 -10.018 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.228 10.952 -9.415 1.00 1.00 H new ATOM 118 N ARG A 78 -14.549 1.936 -7.909 1.00 1.00 N ATOM 119 CA ARG A 78 -14.132 0.530 -8.055 1.00 1.00 C ATOM 120 C ARG A 78 -14.647 -0.081 -9.363 1.00 1.00 C ATOM 121 O ARG A 78 -15.852 -0.245 -9.541 1.00 1.00 O ATOM 122 CB ARG A 78 -14.600 -0.287 -6.836 1.00 1.00 C ATOM 123 CG ARG A 78 -14.049 -1.724 -6.892 1.00 1.00 C ATOM 124 CD ARG A 78 -14.283 -2.469 -5.576 1.00 1.00 C ATOM 125 NE ARG A 78 -13.606 -3.784 -5.595 1.00 1.00 N ATOM 126 CZ ARG A 78 -14.129 -4.969 -5.864 1.00 1.00 C ATOM 127 NH1 ARG A 78 -15.378 -5.120 -6.207 1.00 1.00 N ATOM 128 NH2 ARG A 78 -13.391 -6.039 -5.797 1.00 1.00 N ATOM 0 H ARG A 78 -15.484 2.113 -8.277 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.043 0.501 -8.099 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.267 0.199 -5.919 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.689 -0.312 -6.807 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.527 -2.266 -7.708 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.981 -1.697 -7.110 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.909 -1.873 -4.743 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.352 -2.607 -5.415 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.611 -3.776 -5.373 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.990 -4.307 -6.276 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -15.743 -6.051 -6.406 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -12.408 -5.965 -5.537 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -13.796 -6.952 -6.005 1.00 1.00 H new ATOM 142 N ASP A 79 -13.730 -0.441 -10.256 1.00 1.00 N ATOM 143 CA ASP A 79 -14.009 -1.094 -11.539 1.00 1.00 C ATOM 144 C ASP A 79 -14.638 -2.496 -11.340 1.00 1.00 C ATOM 145 O ASP A 79 -13.975 -3.375 -10.779 1.00 1.00 O ATOM 146 CB ASP A 79 -12.692 -1.243 -12.305 1.00 1.00 C ATOM 147 CG ASP A 79 -12.898 -2.064 -13.584 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.734 -1.676 -14.434 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.255 -3.132 -13.700 1.00 1.00 O ATOM 0 H ASP A 79 -12.734 -0.282 -10.104 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.719 -0.480 -12.093 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.300 -0.258 -12.558 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.950 -1.728 -11.671 1.00 1.00 H new ATOM 154 N PRO A 80 -15.873 -2.767 -11.811 1.00 1.00 N ATOM 155 CA PRO A 80 -16.518 -4.072 -11.631 1.00 1.00 C ATOM 156 C PRO A 80 -15.896 -5.201 -12.475 1.00 1.00 C ATOM 157 O PRO A 80 -16.067 -6.376 -12.140 1.00 1.00 O ATOM 158 CB PRO A 80 -17.989 -3.847 -11.989 1.00 1.00 C ATOM 159 CG PRO A 80 -17.938 -2.697 -12.990 1.00 1.00 C ATOM 160 CD PRO A 80 -16.790 -1.843 -12.458 1.00 1.00 C ATOM 0 HA PRO A 80 -16.385 -4.417 -10.606 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.437 -4.740 -12.425 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.581 -3.589 -11.111 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.745 -3.050 -14.003 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.876 -2.143 -13.019 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.296 -1.305 -13.267 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.153 -1.095 -11.753 1.00 1.00 H new ATOM 168 N ALA A 81 -15.184 -4.874 -13.559 1.00 1.00 N ATOM 169 CA ALA A 81 -14.593 -5.862 -14.467 1.00 1.00 C ATOM 170 C ALA A 81 -13.329 -6.548 -13.901 1.00 1.00 C ATOM 171 O ALA A 81 -13.084 -7.720 -14.204 1.00 1.00 O ATOM 172 CB ALA A 81 -14.302 -5.161 -15.800 1.00 1.00 C ATOM 0 H ALA A 81 -15.001 -3.909 -13.833 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.307 -6.674 -14.605 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.861 -5.873 -16.497 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.231 -4.773 -16.217 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.607 -4.338 -15.634 1.00 1.00 H new ATOM 178 N THR A 82 -12.541 -5.848 -13.071 1.00 1.00 N ATOM 179 CA THR A 82 -11.236 -6.318 -12.552 1.00 1.00 C ATOM 180 C THR A 82 -11.034 -6.125 -11.043 1.00 1.00 C ATOM 181 O THR A 82 -10.143 -6.747 -10.463 1.00 1.00 O ATOM 182 CB THR A 82 -10.062 -5.650 -13.272 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.014 -4.264 -13.039 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.103 -5.922 -14.771 1.00 1.00 C ATOM 0 H THR A 82 -12.793 -4.920 -12.732 1.00 1.00 H new ATOM 0 HA THR A 82 -11.257 -7.390 -12.750 1.00 1.00 H new ATOM 0 HB THR A 82 -9.156 -6.092 -12.858 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.765 -3.830 -13.494 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.256 -5.434 -15.253 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.051 -6.996 -14.947 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.032 -5.531 -15.187 1.00 1.00 H new ATOM 192 N GLY A 83 -11.849 -5.285 -10.388 1.00 1.00 N ATOM 193 CA GLY A 83 -11.758 -4.988 -8.952 1.00 1.00 C ATOM 194 C GLY A 83 -10.799 -3.846 -8.580 1.00 1.00 C ATOM 195 O GLY A 83 -10.664 -3.540 -7.392 1.00 1.00 O ATOM 0 H GLY A 83 -12.606 -4.783 -10.852 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.754 -4.739 -8.585 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.442 -5.891 -8.430 1.00 1.00 H new ATOM 199 N LYS A 84 -10.135 -3.215 -9.562 1.00 1.00 N ATOM 200 CA LYS A 84 -9.256 -2.040 -9.382 1.00 1.00 C ATOM 201 C LYS A 84 -9.998 -0.852 -8.760 1.00 1.00 C ATOM 202 O LYS A 84 -11.190 -0.672 -9.000 1.00 1.00 O ATOM 203 CB LYS A 84 -8.642 -1.643 -10.735 1.00 1.00 C ATOM 204 CG LYS A 84 -7.594 -2.678 -11.163 1.00 1.00 C ATOM 205 CD LYS A 84 -6.988 -2.332 -12.531 1.00 1.00 C ATOM 206 CE LYS A 84 -5.991 -3.422 -12.955 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.383 -3.129 -14.281 1.00 1.00 N ATOM 0 H LYS A 84 -10.195 -3.515 -10.535 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.464 -2.318 -8.687 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.424 -1.572 -11.491 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.182 -0.658 -10.659 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.803 -2.727 -10.415 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.053 -3.666 -11.206 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.779 -2.241 -13.276 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.485 -1.367 -12.481 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.204 -3.507 -12.205 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.500 -4.385 -12.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.716 -3.887 -14.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.131 -3.073 -15.001 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.876 -2.222 -14.238 1.00 1.00 H new ATOM 221 N THR A 85 -9.293 -0.021 -7.992 1.00 1.00 N ATOM 222 CA THR A 85 -9.870 1.107 -7.228 1.00 1.00 C ATOM 223 C THR A 85 -9.121 2.428 -7.427 1.00 1.00 C ATOM 224 O THR A 85 -7.949 2.448 -7.814 1.00 1.00 O ATOM 225 CB THR A 85 -9.916 0.806 -5.716 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.650 0.376 -5.254 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.936 -0.271 -5.367 1.00 1.00 C ATOM 0 H THR A 85 -8.283 -0.107 -7.875 1.00 1.00 H new ATOM 0 HA THR A 85 -10.879 1.220 -7.625 1.00 1.00 H new ATOM 0 HB THR A 85 -10.208 1.738 -5.231 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.698 0.191 -4.293 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.928 -0.445 -4.291 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.929 0.055 -5.675 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.681 -1.195 -5.886 1.00 1.00 H new ATOM 235 N TRP A 86 -9.807 3.546 -7.149 1.00 1.00 N ATOM 236 CA TRP A 86 -9.238 4.903 -7.135 1.00 1.00 C ATOM 237 C TRP A 86 -9.955 5.787 -6.093 1.00 1.00 C ATOM 238 O TRP A 86 -11.054 5.449 -5.646 1.00 1.00 O ATOM 239 CB TRP A 86 -9.274 5.488 -8.558 1.00 1.00 C ATOM 240 CG TRP A 86 -8.590 6.810 -8.732 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.299 7.078 -8.432 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.150 8.074 -9.208 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.039 8.419 -8.644 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.156 9.089 -9.091 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.411 8.469 -9.694 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.420 10.436 -9.366 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.696 9.825 -9.952 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.714 10.810 -9.767 1.00 1.00 C ATOM 0 H TRP A 86 -10.801 3.532 -6.921 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.193 4.866 -6.826 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.816 4.770 -9.238 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.315 5.595 -8.861 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.580 6.354 -8.080 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.132 8.858 -8.489 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.171 7.722 -9.872 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.640 11.177 -9.271 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.680 10.109 -10.295 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.951 11.851 -9.932 1.00 1.00 H new ATOM 259 N SER A 87 -9.374 6.932 -5.718 1.00 1.00 N ATOM 260 CA SER A 87 -9.817 7.751 -4.568 1.00 1.00 C ATOM 261 C SER A 87 -9.878 9.271 -4.787 1.00 1.00 C ATOM 262 O SER A 87 -10.049 10.021 -3.825 1.00 1.00 O ATOM 263 CB SER A 87 -8.876 7.435 -3.391 1.00 1.00 C ATOM 264 OG SER A 87 -7.541 7.785 -3.739 1.00 1.00 O ATOM 0 H SER A 87 -8.571 7.327 -6.207 1.00 1.00 H new ATOM 0 HA SER A 87 -10.855 7.476 -4.383 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.188 7.987 -2.505 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.932 6.375 -3.142 1.00 1.00 H new ATOM 0 HG SER A 87 -6.944 7.585 -2.988 1.00 1.00 H new ATOM 270 N GLY A 88 -9.779 9.758 -6.029 1.00 1.00 N ATOM 271 CA GLY A 88 -9.862 11.202 -6.316 1.00 1.00 C ATOM 272 C GLY A 88 -8.551 11.965 -6.093 1.00 1.00 C ATOM 273 O GLY A 88 -8.587 13.166 -5.816 1.00 1.00 O ATOM 0 H GLY A 88 -9.641 9.176 -6.855 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.176 11.338 -7.351 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.636 11.642 -5.687 1.00 1.00 H new ATOM 277 N ARG A 89 -7.399 11.280 -6.164 1.00 1.00 N ATOM 278 CA ARG A 89 -6.039 11.828 -5.959 1.00 1.00 C ATOM 279 C ARG A 89 -5.134 11.475 -7.148 1.00 1.00 C ATOM 280 O ARG A 89 -5.194 10.359 -7.664 1.00 1.00 O ATOM 281 CB ARG A 89 -5.445 11.265 -4.649 1.00 1.00 C ATOM 282 CG ARG A 89 -6.184 11.619 -3.344 1.00 1.00 C ATOM 283 CD ARG A 89 -6.043 13.085 -2.903 1.00 1.00 C ATOM 284 NE ARG A 89 -6.893 13.988 -3.698 1.00 1.00 N ATOM 285 CZ ARG A 89 -6.898 15.308 -3.701 1.00 1.00 C ATOM 286 NH1 ARG A 89 -6.120 16.011 -2.926 1.00 1.00 N ATOM 287 NH2 ARG A 89 -7.700 15.939 -4.507 1.00 1.00 N ATOM 0 H ARG A 89 -7.384 10.282 -6.375 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.101 12.914 -5.886 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -5.405 10.179 -4.733 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -4.417 11.616 -4.563 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -7.243 11.392 -3.469 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -5.812 10.976 -2.546 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -6.308 13.173 -1.849 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -5.001 13.393 -2.997 1.00 1.00 H new ATOM 0 HE ARG A 89 -7.561 13.537 -4.324 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -5.477 15.542 -2.288 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -6.154 17.030 -2.958 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -8.316 15.414 -5.128 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -7.713 16.959 -4.518 1.00 1.00 H new ATOM 301 N GLY A 90 -4.295 12.421 -7.577 1.00 1.00 N ATOM 302 CA GLY A 90 -3.529 12.310 -8.831 1.00 1.00 C ATOM 303 C GLY A 90 -4.428 12.338 -10.079 1.00 1.00 C ATOM 304 O GLY A 90 -5.604 12.713 -10.007 1.00 1.00 O ATOM 0 H GLY A 90 -4.124 13.288 -7.068 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.811 13.128 -8.887 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.956 11.383 -8.821 1.00 1.00 H new ATOM 308 N ARG A 91 -3.882 11.950 -11.239 1.00 1.00 N ATOM 309 CA ARG A 91 -4.670 11.739 -12.474 1.00 1.00 C ATOM 310 C ARG A 91 -5.569 10.494 -12.356 1.00 1.00 C ATOM 311 O ARG A 91 -5.200 9.512 -11.708 1.00 1.00 O ATOM 312 CB ARG A 91 -3.751 11.624 -13.694 1.00 1.00 C ATOM 313 CG ARG A 91 -2.909 12.883 -13.967 1.00 1.00 C ATOM 314 CD ARG A 91 -3.739 14.087 -14.432 1.00 1.00 C ATOM 315 NE ARG A 91 -2.880 15.250 -14.740 1.00 1.00 N ATOM 316 CZ ARG A 91 -2.297 15.547 -15.888 1.00 1.00 C ATOM 317 NH1 ARG A 91 -2.409 14.794 -16.948 1.00 1.00 N ATOM 318 NH2 ARG A 91 -1.573 16.623 -15.998 1.00 1.00 N ATOM 0 H ARG A 91 -2.884 11.772 -11.354 1.00 1.00 H new ATOM 0 HA ARG A 91 -5.314 12.608 -12.608 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -3.081 10.776 -13.552 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -4.358 11.408 -14.573 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -2.369 13.153 -13.059 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -2.161 12.653 -14.726 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -4.314 13.814 -15.317 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -4.456 14.358 -13.657 1.00 1.00 H new ATOM 0 HE ARG A 91 -2.718 15.903 -13.973 1.00 1.00 H new ATOM 0 HH11 ARG A 91 -2.964 13.939 -16.910 1.00 1.00 H new ATOM 0 HH12 ARG A 91 -1.942 15.061 -17.815 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -1.454 17.242 -15.196 1.00 1.00 H new ATOM 0 HH22 ARG A 91 -1.125 16.848 -16.886 1.00 1.00 H new ATOM 332 N GLN A 92 -6.734 10.520 -13.013 1.00 1.00 N ATOM 333 CA GLN A 92 -7.640 9.364 -13.084 1.00 1.00 C ATOM 334 C GLN A 92 -6.994 8.131 -13.764 1.00 1.00 C ATOM 335 O GLN A 92 -6.140 8.298 -14.646 1.00 1.00 O ATOM 336 CB GLN A 92 -8.948 9.754 -13.802 1.00 1.00 C ATOM 337 CG GLN A 92 -8.804 10.203 -15.264 1.00 1.00 C ATOM 338 CD GLN A 92 -10.168 10.383 -15.934 1.00 1.00 C ATOM 339 OE1 GLN A 92 -10.969 11.231 -15.566 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.495 9.590 -16.934 1.00 1.00 N ATOM 0 H GLN A 92 -7.077 11.342 -13.511 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.862 9.072 -12.057 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -9.626 8.901 -13.770 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -9.422 10.559 -13.240 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -8.251 11.142 -15.304 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -8.221 9.466 -15.816 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -9.840 8.877 -17.255 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.403 9.689 -17.388 1.00 1.00 H new ATOM 349 N PRO A 93 -7.416 6.897 -13.423 1.00 1.00 N ATOM 350 CA PRO A 93 -7.015 5.693 -14.153 1.00 1.00 C ATOM 351 C PRO A 93 -7.735 5.580 -15.512 1.00 1.00 C ATOM 352 O PRO A 93 -8.792 6.178 -15.727 1.00 1.00 O ATOM 353 CB PRO A 93 -7.381 4.536 -13.219 1.00 1.00 C ATOM 354 CG PRO A 93 -8.611 5.058 -12.480 1.00 1.00 C ATOM 355 CD PRO A 93 -8.303 6.548 -12.319 1.00 1.00 C ATOM 0 HA PRO A 93 -5.953 5.700 -14.399 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.602 3.625 -13.775 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.568 4.301 -12.532 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.525 4.893 -13.050 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.743 4.566 -11.516 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.217 7.141 -12.351 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.827 6.747 -11.359 1.00 1.00 H new ATOM 363 N ALA A 94 -7.194 4.764 -16.421 1.00 1.00 N ATOM 364 CA ALA A 94 -7.709 4.609 -17.790 1.00 1.00 C ATOM 365 C ALA A 94 -9.163 4.095 -17.865 1.00 1.00 C ATOM 366 O ALA A 94 -9.918 4.507 -18.750 1.00 1.00 O ATOM 367 CB ALA A 94 -6.756 3.680 -18.554 1.00 1.00 C ATOM 0 H ALA A 94 -6.377 4.185 -16.228 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.744 5.598 -18.246 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.116 3.548 -19.574 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.759 4.119 -18.575 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.715 2.711 -18.056 1.00 1.00 H new ATOM 373 N TRP A 95 -9.581 3.232 -16.929 1.00 1.00 N ATOM 374 CA TRP A 95 -10.955 2.710 -16.857 1.00 1.00 C ATOM 375 C TRP A 95 -12.006 3.758 -16.447 1.00 1.00 C ATOM 376 O TRP A 95 -13.195 3.525 -16.675 1.00 1.00 O ATOM 377 CB TRP A 95 -11.021 1.481 -15.935 1.00 1.00 C ATOM 378 CG TRP A 95 -10.429 1.608 -14.568 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.156 1.283 -14.244 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.078 2.002 -13.317 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.959 1.467 -12.891 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.113 1.894 -12.269 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.392 2.381 -12.945 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.413 2.181 -10.934 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.702 2.662 -11.601 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.718 2.567 -10.601 1.00 1.00 C ATOM 0 H TRP A 95 -8.971 2.873 -16.194 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.214 2.416 -17.874 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.068 1.201 -15.823 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.523 0.654 -16.441 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.408 0.933 -14.939 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.073 1.308 -12.412 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.162 2.455 -13.699 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.651 2.106 -10.172 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.707 2.954 -11.335 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.969 2.792 -9.575 1.00 1.00 H new ATOM 397 N LEU A 96 -11.609 4.911 -15.885 1.00 1.00 N ATOM 398 CA LEU A 96 -12.557 5.921 -15.392 1.00 1.00 C ATOM 399 C LEU A 96 -13.351 6.646 -16.501 1.00 1.00 C ATOM 400 O LEU A 96 -14.406 7.221 -16.221 1.00 1.00 O ATOM 401 CB LEU A 96 -11.835 6.940 -14.490 1.00 1.00 C ATOM 402 CG LEU A 96 -12.748 7.417 -13.344 1.00 1.00 C ATOM 403 CD1 LEU A 96 -12.748 6.392 -12.205 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.302 8.756 -12.779 1.00 1.00 C ATOM 0 H LEU A 96 -10.630 5.167 -15.761 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.299 5.371 -14.813 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -10.934 6.488 -14.076 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.518 7.796 -15.086 1.00 1.00 H new ATOM 0 HG LEU A 96 -13.748 7.527 -13.763 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -13.397 6.741 -11.402 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -13.114 5.435 -12.577 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -11.734 6.270 -11.825 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -12.974 9.053 -11.974 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -11.287 8.667 -12.391 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.324 9.509 -13.567 1.00 1.00 H new ATOM 416 N GLY A 97 -12.869 6.613 -17.753 1.00 1.00 N ATOM 417 CA GLY A 97 -13.534 7.218 -18.917 1.00 1.00 C ATOM 418 C GLY A 97 -13.910 8.696 -18.724 1.00 1.00 C ATOM 419 O GLY A 97 -13.111 9.486 -18.212 1.00 1.00 O ATOM 0 H GLY A 97 -11.988 6.156 -17.989 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.878 7.131 -19.783 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -14.437 6.650 -19.142 1.00 1.00 H new ATOM 423 N ASN A 98 -15.130 9.061 -19.138 1.00 1.00 N ATOM 424 CA ASN A 98 -15.697 10.417 -19.043 1.00 1.00 C ATOM 425 C ASN A 98 -17.095 10.473 -18.371 1.00 1.00 C ATOM 426 O ASN A 98 -17.743 11.523 -18.384 1.00 1.00 O ATOM 427 CB ASN A 98 -15.689 11.057 -20.447 1.00 1.00 C ATOM 428 CG ASN A 98 -16.727 10.490 -21.413 1.00 1.00 C ATOM 429 OD1 ASN A 98 -17.185 9.361 -21.303 1.00 1.00 O ATOM 430 ND2 ASN A 98 -17.130 11.257 -22.399 1.00 1.00 N ATOM 0 H ASN A 98 -15.776 8.397 -19.565 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.065 10.999 -18.372 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.856 12.129 -20.344 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -14.698 10.930 -20.884 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -17.820 10.910 -23.066 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -16.754 12.200 -22.498 1.00 1.00 H new ATOM 437 N ASP A 99 -17.560 9.367 -17.774 1.00 1.00 N ATOM 438 CA ASP A 99 -18.833 9.268 -17.040 1.00 1.00 C ATOM 439 C ASP A 99 -18.713 8.252 -15.876 1.00 1.00 C ATOM 440 O ASP A 99 -19.116 7.092 -16.020 1.00 1.00 O ATOM 441 CB ASP A 99 -19.972 8.914 -18.015 1.00 1.00 C ATOM 442 CG ASP A 99 -21.344 8.804 -17.320 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.562 9.461 -16.272 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.226 8.077 -17.841 1.00 1.00 O ATOM 0 H ASP A 99 -17.045 8.487 -17.788 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.072 10.233 -16.592 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.025 9.674 -18.795 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.742 7.968 -18.506 1.00 1.00 H new ATOM 449 N PRO A 100 -18.102 8.642 -14.735 1.00 1.00 N ATOM 450 CA PRO A 100 -17.736 7.720 -13.650 1.00 1.00 C ATOM 451 C PRO A 100 -18.862 6.968 -12.918 1.00 1.00 C ATOM 452 O PRO A 100 -18.580 6.099 -12.092 1.00 1.00 O ATOM 453 CB PRO A 100 -16.911 8.540 -12.659 1.00 1.00 C ATOM 454 CG PRO A 100 -16.377 9.704 -13.487 1.00 1.00 C ATOM 455 CD PRO A 100 -17.506 9.950 -14.487 1.00 1.00 C ATOM 0 HA PRO A 100 -17.199 6.897 -14.121 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -17.522 8.891 -11.827 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.100 7.950 -12.232 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.182 10.583 -12.872 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.442 9.450 -13.986 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.242 10.646 -14.084 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.124 10.388 -15.409 1.00 1.00 H new ATOM 463 N ALA A 101 -20.134 7.293 -13.165 1.00 1.00 N ATOM 464 CA ALA A 101 -21.271 6.745 -12.422 1.00 1.00 C ATOM 465 C ALA A 101 -21.401 5.206 -12.475 1.00 1.00 C ATOM 466 O ALA A 101 -21.971 4.610 -11.559 1.00 1.00 O ATOM 467 CB ALA A 101 -22.549 7.433 -12.918 1.00 1.00 C ATOM 0 H ALA A 101 -20.406 7.952 -13.895 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.099 6.956 -11.367 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.408 7.038 -12.376 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.474 8.507 -12.747 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.674 7.244 -13.984 1.00 1.00 H new ATOM 473 N ALA A 102 -20.837 4.552 -13.500 1.00 1.00 N ATOM 474 CA ALA A 102 -20.802 3.091 -13.627 1.00 1.00 C ATOM 475 C ALA A 102 -20.006 2.373 -12.511 1.00 1.00 C ATOM 476 O ALA A 102 -20.281 1.206 -12.224 1.00 1.00 O ATOM 477 CB ALA A 102 -20.235 2.753 -15.012 1.00 1.00 C ATOM 0 H ALA A 102 -20.385 5.033 -14.277 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.821 2.722 -13.514 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.197 1.671 -15.135 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.875 3.184 -15.782 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.230 3.164 -15.104 1.00 1.00 H new ATOM 483 N PHE A 103 -19.041 3.052 -11.875 1.00 1.00 N ATOM 484 CA PHE A 103 -18.126 2.472 -10.867 1.00 1.00 C ATOM 485 C PHE A 103 -17.889 3.362 -9.628 1.00 1.00 C ATOM 486 O PHE A 103 -17.077 3.011 -8.770 1.00 1.00 O ATOM 487 CB PHE A 103 -16.820 2.021 -11.556 1.00 1.00 C ATOM 488 CG PHE A 103 -16.423 2.825 -12.771 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.960 4.139 -12.612 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.592 2.283 -14.059 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.686 4.918 -13.744 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.324 3.072 -15.190 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.882 4.393 -15.033 1.00 1.00 C ATOM 0 H PHE A 103 -18.866 4.042 -12.047 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.620 1.596 -10.446 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.010 2.068 -10.829 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.925 0.977 -11.850 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.815 4.548 -11.623 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.927 1.263 -14.177 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.322 5.928 -13.625 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.458 2.661 -16.180 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.692 5.007 -15.901 1.00 1.00 H new ATOM 503 N LEU A 104 -18.580 4.502 -9.494 1.00 1.00 N ATOM 504 CA LEU A 104 -18.596 5.300 -8.257 1.00 1.00 C ATOM 505 C LEU A 104 -19.134 4.460 -7.082 1.00 1.00 C ATOM 506 O LEU A 104 -20.250 3.937 -7.148 1.00 1.00 O ATOM 507 CB LEU A 104 -19.455 6.567 -8.457 1.00 1.00 C ATOM 508 CG LEU A 104 -18.633 7.830 -8.759 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.548 8.962 -9.223 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.861 8.325 -7.530 1.00 1.00 C ATOM 0 H LEU A 104 -19.147 4.900 -10.243 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.576 5.604 -8.020 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.155 6.395 -9.275 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.050 6.737 -7.560 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.924 7.558 -9.540 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.951 9.850 -9.433 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.075 8.657 -10.127 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.272 9.189 -8.440 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.295 9.219 -7.792 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.563 8.561 -6.730 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.175 7.547 -7.193 1.00 1.00 H new ATOM 522 N ILE A 105 -18.348 4.340 -6.009 1.00 1.00 N ATOM 523 CA ILE A 105 -18.734 3.629 -4.781 1.00 1.00 C ATOM 524 C ILE A 105 -19.867 4.399 -4.087 1.00 1.00 C ATOM 525 O ILE A 105 -19.769 5.607 -3.858 1.00 1.00 O ATOM 526 CB ILE A 105 -17.524 3.398 -3.847 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.416 2.593 -4.567 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.006 2.624 -2.606 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.099 2.593 -3.783 1.00 1.00 C ATOM 0 H ILE A 105 -17.410 4.739 -5.965 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.099 2.636 -5.044 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.105 4.361 -3.556 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.751 1.566 -4.711 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.247 3.016 -5.557 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.164 2.452 -1.935 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.770 3.205 -2.089 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.426 1.667 -2.915 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.352 2.016 -4.327 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.748 3.618 -3.661 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.259 2.145 -2.802 1.00 1.00 H new ATOM 541 N GLN A 106 -20.954 3.687 -3.778 1.00 1.00 N ATOM 542 CA GLN A 106 -22.201 4.234 -3.228 1.00 1.00 C ATOM 543 C GLN A 106 -22.874 3.222 -2.274 1.00 1.00 C ATOM 544 O GLN A 106 -22.728 2.010 -2.479 1.00 1.00 O ATOM 545 CB GLN A 106 -23.116 4.642 -4.401 1.00 1.00 C ATOM 546 CG GLN A 106 -23.477 3.504 -5.376 1.00 1.00 C ATOM 547 CD GLN A 106 -23.986 4.047 -6.709 1.00 1.00 C ATOM 548 OE1 GLN A 106 -25.170 4.285 -6.912 1.00 1.00 O ATOM 549 NE2 GLN A 106 -23.110 4.261 -7.670 1.00 1.00 N ATOM 0 H GLN A 106 -20.993 2.676 -3.908 1.00 1.00 H new ATOM 0 HA GLN A 106 -21.993 5.119 -2.627 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -24.038 5.057 -3.995 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -22.628 5.439 -4.962 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.600 2.879 -5.548 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -24.239 2.867 -4.927 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -22.121 4.066 -7.512 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -23.421 4.621 -8.572 1.00 1.00 H new ATOM 558 N PRO A 107 -23.599 3.678 -1.232 1.00 1.00 N ATOM 559 CA PRO A 107 -24.175 2.785 -0.227 1.00 1.00 C ATOM 560 C PRO A 107 -25.367 1.978 -0.774 1.00 1.00 C ATOM 561 O PRO A 107 -26.215 2.491 -1.511 1.00 1.00 O ATOM 562 CB PRO A 107 -24.576 3.698 0.935 1.00 1.00 C ATOM 563 CG PRO A 107 -24.882 5.029 0.254 1.00 1.00 C ATOM 564 CD PRO A 107 -23.864 5.068 -0.886 1.00 1.00 C ATOM 0 HA PRO A 107 -23.460 2.025 0.089 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -25.444 3.311 1.468 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -23.772 3.796 1.664 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -25.906 5.068 -0.117 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -24.758 5.870 0.936 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.257 5.616 -1.742 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -22.950 5.575 -0.576 1.00 1.00 H new ATOM 572 N ASP A 108 -25.447 0.703 -0.381 1.00 1.00 N ATOM 573 CA ASP A 108 -26.496 -0.241 -0.782 1.00 1.00 C ATOM 574 C ASP A 108 -27.911 0.109 -0.264 1.00 1.00 C ATOM 575 O ASP A 108 -28.917 -0.365 -0.801 1.00 1.00 O ATOM 576 CB ASP A 108 -26.085 -1.647 -0.319 1.00 1.00 C ATOM 577 CG ASP A 108 -27.002 -2.750 -0.880 1.00 1.00 C ATOM 578 OD1 ASP A 108 -27.038 -2.936 -2.122 1.00 1.00 O ATOM 579 OD2 ASP A 108 -27.647 -3.475 -0.083 1.00 1.00 O ATOM 0 H ASP A 108 -24.760 0.285 0.246 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.577 -0.187 -1.868 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -25.058 -1.841 -0.629 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.102 -1.686 0.770 1.00 1.00 H new ATOM 584 N LEU A 109 -27.987 0.951 0.775 1.00 1.00 N ATOM 585 CA LEU A 109 -29.189 1.375 1.492 1.00 1.00 C ATOM 586 C LEU A 109 -29.130 2.881 1.845 1.00 1.00 C ATOM 587 O LEU A 109 -28.031 3.445 1.905 1.00 1.00 O ATOM 588 CB LEU A 109 -29.315 0.524 2.776 1.00 1.00 C ATOM 589 CG LEU A 109 -29.670 -0.959 2.557 1.00 1.00 C ATOM 590 CD1 LEU A 109 -29.614 -1.698 3.897 1.00 1.00 C ATOM 591 CD2 LEU A 109 -31.078 -1.144 1.980 1.00 1.00 C ATOM 0 H LEU A 109 -27.148 1.383 1.162 1.00 1.00 H new ATOM 0 HA LEU A 109 -30.061 1.227 0.855 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -28.372 0.577 3.320 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -30.077 0.971 3.414 1.00 1.00 H new ATOM 0 HG LEU A 109 -28.947 -1.358 1.846 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -29.865 -2.748 3.744 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -28.609 -1.622 4.313 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -30.328 -1.251 4.589 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -31.279 -2.207 1.845 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -31.811 -0.721 2.667 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -31.147 -0.636 1.018 1.00 1.00 H new ATOM 603 N PRO A 110 -30.277 3.540 2.123 1.00 1.00 N ATOM 604 CA PRO A 110 -30.347 4.946 2.544 1.00 1.00 C ATOM 605 C PRO A 110 -29.888 5.153 3.999 1.00 1.00 C ATOM 606 O PRO A 110 -30.675 5.430 4.907 1.00 1.00 O ATOM 607 CB PRO A 110 -31.795 5.374 2.271 1.00 1.00 C ATOM 608 CG PRO A 110 -32.577 4.082 2.488 1.00 1.00 C ATOM 609 CD PRO A 110 -31.627 3.011 1.953 1.00 1.00 C ATOM 0 HA PRO A 110 -29.654 5.576 1.987 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -32.119 6.162 2.951 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -31.919 5.757 1.258 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -32.811 3.924 3.541 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -33.524 4.088 1.948 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -31.749 2.075 2.498 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -31.832 2.798 0.904 1.00 1.00 H new ATOM 617 N ALA A 111 -28.580 5.001 4.205 1.00 1.00 N ATOM 618 CA ALA A 111 -27.889 5.162 5.487 1.00 1.00 C ATOM 619 C ALA A 111 -28.221 6.523 6.136 1.00 1.00 C ATOM 620 O ALA A 111 -27.896 7.575 5.581 1.00 1.00 O ATOM 621 CB ALA A 111 -26.383 4.974 5.261 1.00 1.00 C ATOM 0 H ALA A 111 -27.943 4.751 3.449 1.00 1.00 H new ATOM 0 HA ALA A 111 -28.233 4.404 6.190 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -25.856 5.091 6.208 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -26.197 3.977 4.863 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -26.026 5.720 4.552 1.00 1.00 H new ATOM 627 N ILE A 112 -28.889 6.484 7.300 1.00 1.00 N ATOM 628 CA ILE A 112 -29.510 7.616 8.017 1.00 1.00 C ATOM 629 C ILE A 112 -30.119 8.710 7.112 1.00 1.00 C ATOM 630 O ILE A 112 -29.924 9.916 7.278 1.00 1.00 O ATOM 631 CB ILE A 112 -28.597 8.070 9.185 1.00 1.00 C ATOM 632 CG1 ILE A 112 -29.262 9.011 10.218 1.00 1.00 C ATOM 633 CG2 ILE A 112 -27.270 8.691 8.713 1.00 1.00 C ATOM 634 CD1 ILE A 112 -30.580 8.483 10.799 1.00 1.00 C ATOM 0 H ILE A 112 -29.020 5.605 7.800 1.00 1.00 H new ATOM 0 HA ILE A 112 -30.427 7.266 8.491 1.00 1.00 H new ATOM 0 HB ILE A 112 -28.392 7.130 9.698 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -28.563 9.185 11.036 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -29.448 9.976 9.746 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -26.678 8.987 9.579 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -26.714 7.959 8.127 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -27.477 9.567 8.098 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -30.977 9.204 11.513 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -31.300 8.336 9.994 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -30.401 7.533 11.303 1.00 1.00 H new ATOM 646 N LEU A 113 -30.922 8.231 6.158 1.00 1.00 N ATOM 647 CA LEU A 113 -31.704 9.006 5.178 1.00 1.00 C ATOM 648 C LEU A 113 -33.150 8.474 5.012 1.00 1.00 C ATOM 649 O LEU A 113 -33.887 8.942 4.139 1.00 1.00 O ATOM 650 CB LEU A 113 -30.943 9.039 3.832 1.00 1.00 C ATOM 651 CG LEU A 113 -29.707 9.955 3.790 1.00 1.00 C ATOM 652 CD1 LEU A 113 -28.953 9.729 2.477 1.00 1.00 C ATOM 653 CD2 LEU A 113 -30.075 11.440 3.870 1.00 1.00 C ATOM 0 H LEU A 113 -31.055 7.227 6.038 1.00 1.00 H new ATOM 0 HA LEU A 113 -31.811 10.024 5.553 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -30.630 8.024 3.587 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -31.635 9.356 3.052 1.00 1.00 H new ATOM 0 HG LEU A 113 -29.094 9.703 4.656 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -28.077 10.377 2.444 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -28.637 8.688 2.413 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -29.607 9.962 1.637 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -29.167 12.042 3.836 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -30.716 11.702 3.028 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -30.605 11.634 4.803 1.00 1.00 H new ATOM 665 N GLU A 114 -33.572 7.523 5.858 1.00 1.00 N ATOM 666 CA GLU A 114 -34.915 6.906 5.887 1.00 1.00 C ATOM 667 C GLU A 114 -35.367 6.565 7.320 1.00 1.00 C ATOM 668 O GLU A 114 -36.476 6.998 7.712 1.00 1.00 O ATOM 669 CB GLU A 114 -34.938 5.674 4.971 1.00 1.00 C ATOM 670 CG GLU A 114 -36.312 4.989 4.905 1.00 1.00 C ATOM 671 CD GLU A 114 -36.321 3.835 3.875 1.00 1.00 C ATOM 672 OE1 GLU A 114 -35.997 2.676 4.243 1.00 1.00 O ATOM 673 OE2 GLU A 114 -36.678 4.064 2.692 1.00 1.00 O ATOM 0 H GLU A 114 -32.959 7.141 6.578 1.00 1.00 H new ATOM 0 HA GLU A 114 -35.635 7.633 5.511 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -34.640 5.972 3.966 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -34.198 4.955 5.323 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -36.574 4.601 5.889 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -37.073 5.722 4.638 1.00 1.00 H new TER 680 GLU A 114