USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 341 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 40:sc= 0.272 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 178:sc= -0.0335! USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0894 USER MOD Single : A 36 TYR OH : rot -26:sc= -1.4! USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0182 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.795 -3.050 7.946 1.00 0.00 N ATOM 2 CA ALA A 1 4.664 -2.003 7.337 1.00 0.00 C ATOM 3 C ALA A 1 3.801 -1.024 6.539 1.00 0.00 C ATOM 4 O ALA A 1 3.749 -1.074 5.326 1.00 0.00 O ATOM 5 CB ALA A 1 5.681 -2.664 6.404 1.00 0.00 C ATOM 0 H1 ALA A 1 4.382 -3.716 8.489 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.104 -2.601 8.580 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.293 -3.564 7.195 1.00 0.00 H new ATOM 0 HA ALA A 1 5.190 -1.464 8.125 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.317 -1.899 5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.296 -3.361 6.972 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.155 -3.203 5.616 1.00 0.00 H new ATOM 13 N ALA A 2 3.122 -0.133 7.209 1.00 0.00 N ATOM 14 CA ALA A 2 2.264 0.847 6.487 1.00 0.00 C ATOM 15 C ALA A 2 3.023 1.394 5.277 1.00 0.00 C ATOM 16 O ALA A 2 4.226 1.264 5.176 1.00 0.00 O ATOM 17 CB ALA A 2 1.903 1.999 7.428 1.00 0.00 C ATOM 0 H ALA A 2 3.125 -0.042 8.225 1.00 0.00 H new ATOM 0 HA ALA A 2 1.352 0.354 6.151 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.275 2.717 6.900 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.362 1.609 8.290 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.814 2.493 7.765 1.00 0.00 H new ATOM 23 N CYS A 3 2.329 2.006 4.356 1.00 0.00 N ATOM 24 CA CYS A 3 3.013 2.559 3.153 1.00 0.00 C ATOM 25 C CYS A 3 1.977 3.192 2.223 1.00 0.00 C ATOM 26 O CYS A 3 0.957 2.606 1.924 1.00 0.00 O ATOM 27 CB CYS A 3 3.737 1.431 2.416 1.00 0.00 C ATOM 28 SG CYS A 3 2.517 0.295 1.703 1.00 0.00 S ATOM 0 H CYS A 3 1.319 2.147 4.385 1.00 0.00 H new ATOM 0 HA CYS A 3 3.735 3.315 3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.369 1.843 1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.391 0.895 3.103 1.00 0.00 H new ATOM 33 N LYS A 4 2.232 4.386 1.760 1.00 0.00 N ATOM 34 CA LYS A 4 1.261 5.053 0.847 1.00 0.00 C ATOM 35 C LYS A 4 1.103 4.218 -0.423 1.00 0.00 C ATOM 36 O LYS A 4 1.612 3.119 -0.524 1.00 0.00 O ATOM 37 CB LYS A 4 1.778 6.445 0.481 1.00 0.00 C ATOM 38 CG LYS A 4 1.092 7.493 1.359 1.00 0.00 C ATOM 39 CD LYS A 4 2.134 8.482 1.884 1.00 0.00 C ATOM 40 CE LYS A 4 2.707 9.287 0.717 1.00 0.00 C ATOM 41 NZ LYS A 4 4.115 9.671 1.020 1.00 0.00 N ATOM 0 H LYS A 4 3.070 4.927 1.974 1.00 0.00 H new ATOM 0 HA LYS A 4 0.296 5.144 1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.858 6.491 0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.582 6.652 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.331 8.021 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.584 7.008 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.679 9.152 2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.933 7.947 2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.669 8.697 -0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.104 10.179 0.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.504 10.218 0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.139 10.249 1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.686 8.813 1.162 1.00 0.00 H new ATOM 55 N CYS A 5 0.401 4.730 -1.395 1.00 0.00 N ATOM 56 CA CYS A 5 0.208 3.966 -2.659 1.00 0.00 C ATOM 57 C CYS A 5 -0.032 4.941 -3.812 1.00 0.00 C ATOM 58 O CYS A 5 -0.143 6.135 -3.616 1.00 0.00 O ATOM 59 CB CYS A 5 -0.999 3.038 -2.514 1.00 0.00 C ATOM 60 SG CYS A 5 -0.551 1.624 -1.470 1.00 0.00 S ATOM 0 H CYS A 5 -0.048 5.646 -1.369 1.00 0.00 H new ATOM 0 HA CYS A 5 1.099 3.373 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.836 3.579 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.325 2.691 -3.495 1.00 0.00 H new ATOM 65 N ASP A 6 -0.114 4.442 -5.015 1.00 0.00 N ATOM 66 CA ASP A 6 -0.348 5.342 -6.179 1.00 0.00 C ATOM 67 C ASP A 6 -1.825 5.740 -6.231 1.00 0.00 C ATOM 68 O ASP A 6 -2.258 6.438 -7.127 1.00 0.00 O ATOM 69 CB ASP A 6 0.030 4.613 -7.470 1.00 0.00 C ATOM 70 CG ASP A 6 0.829 5.554 -8.373 1.00 0.00 C ATOM 71 OD1 ASP A 6 1.463 6.453 -7.846 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.794 5.360 -9.578 1.00 0.00 O ATOM 0 H ASP A 6 -0.029 3.451 -5.242 1.00 0.00 H new ATOM 0 HA ASP A 6 0.264 6.238 -6.074 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.619 3.726 -7.240 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.869 4.274 -7.985 1.00 0.00 H new ATOM 77 N ASP A 7 -2.604 5.302 -5.279 1.00 0.00 N ATOM 78 CA ASP A 7 -4.051 5.658 -5.279 1.00 0.00 C ATOM 79 C ASP A 7 -4.458 6.152 -3.889 1.00 0.00 C ATOM 80 O ASP A 7 -5.616 6.123 -3.524 1.00 0.00 O ATOM 81 CB ASP A 7 -4.878 4.423 -5.643 1.00 0.00 C ATOM 82 CG ASP A 7 -5.602 4.666 -6.969 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.989 5.231 -7.861 1.00 0.00 O ATOM 84 OD2 ASP A 7 -6.756 4.283 -7.071 1.00 0.00 O ATOM 0 H ASP A 7 -2.301 4.714 -4.503 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.231 6.446 -6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.231 3.550 -5.725 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.601 4.211 -4.855 1.00 0.00 H new ATOM 89 N GLU A 8 -3.514 6.607 -3.110 1.00 0.00 N ATOM 90 CA GLU A 8 -3.851 7.102 -1.746 1.00 0.00 C ATOM 91 C GLU A 8 -5.009 8.097 -1.836 1.00 0.00 C ATOM 92 O GLU A 8 -6.092 7.853 -1.342 1.00 0.00 O ATOM 93 CB GLU A 8 -2.630 7.796 -1.139 1.00 0.00 C ATOM 94 CG GLU A 8 -1.806 6.778 -0.349 1.00 0.00 C ATOM 95 CD GLU A 8 -2.283 6.753 1.106 1.00 0.00 C ATOM 96 OE1 GLU A 8 -3.477 6.880 1.318 1.00 0.00 O ATOM 97 OE2 GLU A 8 -1.446 6.607 1.981 1.00 0.00 O ATOM 0 H GLU A 8 -2.526 6.657 -3.359 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.142 6.261 -1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.021 8.240 -1.927 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.948 8.609 -0.486 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.908 5.788 -0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.748 7.039 -0.392 1.00 0.00 H new ATOM 104 N GLY A 9 -4.789 9.218 -2.464 1.00 0.00 N ATOM 105 CA GLY A 9 -5.877 10.231 -2.587 1.00 0.00 C ATOM 106 C GLY A 9 -5.268 11.600 -2.900 1.00 0.00 C ATOM 107 O GLY A 9 -4.095 11.823 -2.674 1.00 0.00 O ATOM 0 H GLY A 9 -3.903 9.478 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.571 9.941 -3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.450 10.279 -1.661 1.00 0.00 H new ATOM 111 N PRO A 10 -6.090 12.478 -3.415 1.00 0.00 N ATOM 112 CA PRO A 10 -5.664 13.858 -3.779 1.00 0.00 C ATOM 113 C PRO A 10 -5.628 14.757 -2.539 1.00 0.00 C ATOM 114 O PRO A 10 -6.463 15.623 -2.364 1.00 0.00 O ATOM 115 CB PRO A 10 -6.764 14.291 -4.742 1.00 0.00 C ATOM 116 CG PRO A 10 -8.001 13.446 -4.427 1.00 0.00 C ATOM 117 CD PRO A 10 -7.527 12.187 -3.686 1.00 0.00 C ATOM 0 HA PRO A 10 -4.664 13.915 -4.208 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.983 15.352 -4.624 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.450 14.143 -5.775 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.704 14.010 -3.813 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.524 13.176 -5.344 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.087 12.026 -2.765 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.650 11.291 -4.294 1.00 0.00 H new ATOM 125 N ASP A 11 -4.667 14.559 -1.679 1.00 0.00 N ATOM 126 CA ASP A 11 -4.579 15.402 -0.453 1.00 0.00 C ATOM 127 C ASP A 11 -3.335 16.290 -0.534 1.00 0.00 C ATOM 128 O ASP A 11 -3.428 17.499 -0.517 1.00 0.00 O ATOM 129 CB ASP A 11 -4.482 14.502 0.780 1.00 0.00 C ATOM 130 CG ASP A 11 -5.660 13.524 0.792 1.00 0.00 C ATOM 131 OD1 ASP A 11 -5.775 12.755 -0.148 1.00 0.00 O ATOM 132 OD2 ASP A 11 -6.427 13.563 1.740 1.00 0.00 O ATOM 0 H ASP A 11 -3.939 13.850 -1.772 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.469 16.027 -0.377 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.540 13.953 0.770 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.489 15.107 1.687 1.00 0.00 H new ATOM 137 N ILE A 12 -2.175 15.689 -0.622 1.00 0.00 N ATOM 138 CA ILE A 12 -0.906 16.475 -0.706 1.00 0.00 C ATOM 139 C ILE A 12 -0.439 16.868 0.702 1.00 0.00 C ATOM 140 O ILE A 12 0.699 17.245 0.904 1.00 0.00 O ATOM 141 CB ILE A 12 -1.115 17.723 -1.586 1.00 0.00 C ATOM 142 CG1 ILE A 12 0.136 17.951 -2.437 1.00 0.00 C ATOM 143 CG2 ILE A 12 -1.375 18.971 -0.730 1.00 0.00 C ATOM 144 CD1 ILE A 12 1.364 18.030 -1.528 1.00 0.00 C ATOM 0 H ILE A 12 -2.052 14.677 -0.639 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.132 15.860 -1.165 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.985 17.554 -2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.253 17.139 -3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.035 18.872 -3.011 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.518 19.834 -1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.270 18.818 -0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.522 19.147 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.255 18.192 -2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.246 18.857 -0.828 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.467 17.097 -0.974 1.00 0.00 H new ATOM 156 N ARG A 13 -1.305 16.784 1.676 1.00 0.00 N ATOM 157 CA ARG A 13 -0.904 17.152 3.062 1.00 0.00 C ATOM 158 C ARG A 13 -0.362 15.917 3.781 1.00 0.00 C ATOM 159 O ARG A 13 0.818 15.809 4.050 1.00 0.00 O ATOM 160 CB ARG A 13 -2.120 17.691 3.819 1.00 0.00 C ATOM 161 CG ARG A 13 -2.019 19.213 3.931 1.00 0.00 C ATOM 162 CD ARG A 13 -2.050 19.619 5.406 1.00 0.00 C ATOM 163 NE ARG A 13 -0.662 19.891 5.876 1.00 0.00 N ATOM 164 CZ ARG A 13 -0.149 21.083 5.741 1.00 0.00 C ATOM 165 NH1 ARG A 13 -0.651 22.088 6.404 1.00 0.00 N ATOM 166 NH2 ARG A 13 0.866 21.270 4.942 1.00 0.00 N ATOM 0 H ARG A 13 -2.272 16.477 1.571 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.130 17.919 3.025 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.037 17.414 3.299 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.170 17.245 4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.097 19.562 3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.844 19.683 3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.670 20.506 5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.499 18.825 6.003 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.113 19.145 6.303 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.445 21.942 7.028 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.250 23.020 6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.258 20.484 4.423 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.267 22.202 4.836 1.00 0.00 H new ATOM 180 N THR A 14 -1.216 14.980 4.093 1.00 0.00 N ATOM 181 CA THR A 14 -0.749 13.751 4.795 1.00 0.00 C ATOM 182 C THR A 14 -1.643 12.573 4.407 1.00 0.00 C ATOM 183 O THR A 14 -2.829 12.566 4.673 1.00 0.00 O ATOM 184 CB THR A 14 -0.820 13.969 6.308 1.00 0.00 C ATOM 185 OG1 THR A 14 -2.077 14.539 6.645 1.00 0.00 O ATOM 186 CG2 THR A 14 0.304 14.911 6.743 1.00 0.00 C ATOM 0 H THR A 14 -2.216 15.013 3.892 1.00 0.00 H new ATOM 0 HA THR A 14 0.280 13.537 4.507 1.00 0.00 H new ATOM 0 HB THR A 14 -0.707 13.013 6.819 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.782 14.116 6.112 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.252 15.066 7.821 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.267 14.471 6.485 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.194 15.868 6.234 1.00 0.00 H new ATOM 194 N ALA A 15 -1.086 11.573 3.779 1.00 0.00 N ATOM 195 CA ALA A 15 -1.906 10.397 3.375 1.00 0.00 C ATOM 196 C ALA A 15 -2.103 9.474 4.582 1.00 0.00 C ATOM 197 O ALA A 15 -1.248 9.390 5.442 1.00 0.00 O ATOM 198 CB ALA A 15 -1.187 9.631 2.263 1.00 0.00 C ATOM 0 H ALA A 15 -0.099 11.520 3.529 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.876 10.738 3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.787 8.770 1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.044 10.286 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.217 9.290 2.625 1.00 0.00 H new ATOM 204 N PRO A 16 -3.231 8.809 4.608 1.00 0.00 N ATOM 205 CA PRO A 16 -3.584 7.869 5.706 1.00 0.00 C ATOM 206 C PRO A 16 -2.945 6.500 5.488 1.00 0.00 C ATOM 207 O PRO A 16 -3.362 5.512 6.059 1.00 0.00 O ATOM 208 CB PRO A 16 -5.100 7.784 5.581 1.00 0.00 C ATOM 209 CG PRO A 16 -5.457 8.156 4.138 1.00 0.00 C ATOM 210 CD PRO A 16 -4.271 8.930 3.546 1.00 0.00 C ATOM 0 HA PRO A 16 -3.238 8.196 6.687 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.450 6.779 5.817 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.583 8.463 6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.659 7.260 3.551 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.361 8.764 4.113 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.937 8.498 2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.526 9.971 3.347 1.00 0.00 H new ATOM 218 N LEU A 17 -1.940 6.431 4.668 1.00 0.00 N ATOM 219 CA LEU A 17 -1.278 5.129 4.416 1.00 0.00 C ATOM 220 C LEU A 17 -2.340 4.044 4.215 1.00 0.00 C ATOM 221 O LEU A 17 -2.488 3.149 5.023 1.00 0.00 O ATOM 222 CB LEU A 17 -0.392 4.763 5.608 1.00 0.00 C ATOM 223 CG LEU A 17 1.039 5.235 5.344 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.068 6.762 5.266 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.947 4.768 6.484 1.00 0.00 C ATOM 0 H LEU A 17 -1.548 7.224 4.160 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.663 5.205 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.777 5.226 6.517 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.407 3.685 5.768 1.00 0.00 H new ATOM 0 HG LEU A 17 1.391 4.816 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.088 7.097 5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.421 7.097 4.456 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.716 7.181 6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.967 5.104 6.297 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.594 5.188 7.426 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.928 3.680 6.542 1.00 0.00 H new ATOM 237 N THR A 18 -3.081 4.119 3.143 1.00 0.00 N ATOM 238 CA THR A 18 -4.132 3.094 2.892 1.00 0.00 C ATOM 239 C THR A 18 -3.485 1.822 2.335 1.00 0.00 C ATOM 240 O THR A 18 -4.161 0.872 1.990 1.00 0.00 O ATOM 241 CB THR A 18 -5.142 3.637 1.878 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.563 3.624 0.581 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.526 5.069 2.255 1.00 0.00 C ATOM 0 H THR A 18 -3.004 4.845 2.431 1.00 0.00 H new ATOM 0 HA THR A 18 -4.642 2.862 3.827 1.00 0.00 H new ATOM 0 HB THR A 18 -6.035 3.011 1.883 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.209 3.970 -0.069 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.245 5.455 1.533 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.971 5.076 3.250 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.635 5.697 2.252 1.00 0.00 H new ATOM 251 N GLY A 19 -2.183 1.794 2.245 1.00 0.00 N ATOM 252 CA GLY A 19 -1.500 0.582 1.711 1.00 0.00 C ATOM 253 C GLY A 19 -0.932 -0.238 2.871 1.00 0.00 C ATOM 254 O GLY A 19 -0.431 0.300 3.838 1.00 0.00 O ATOM 0 H GLY A 19 -1.564 2.557 2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.203 -0.021 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.699 0.873 1.031 1.00 0.00 H new ATOM 258 N THR A 20 -1.007 -1.538 2.782 1.00 0.00 N ATOM 259 CA THR A 20 -0.472 -2.391 3.881 1.00 0.00 C ATOM 260 C THR A 20 0.580 -3.347 3.317 1.00 0.00 C ATOM 261 O THR A 20 0.263 -4.303 2.638 1.00 0.00 O ATOM 262 CB THR A 20 -1.615 -3.198 4.502 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.703 -2.332 4.789 1.00 0.00 O ATOM 264 CG2 THR A 20 -1.132 -3.859 5.794 1.00 0.00 C ATOM 0 H THR A 20 -1.415 -2.046 1.997 1.00 0.00 H new ATOM 0 HA THR A 20 -0.017 -1.759 4.644 1.00 0.00 H new ATOM 0 HB THR A 20 -1.939 -3.968 3.802 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.451 -2.854 5.148 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.947 -4.433 6.235 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.297 -4.524 5.572 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.807 -3.091 6.496 1.00 0.00 H new ATOM 272 N VAL A 21 1.831 -3.096 3.590 1.00 0.00 N ATOM 273 CA VAL A 21 2.902 -3.990 3.069 1.00 0.00 C ATOM 274 C VAL A 21 2.758 -5.380 3.695 1.00 0.00 C ATOM 275 O VAL A 21 2.701 -5.524 4.900 1.00 0.00 O ATOM 276 CB VAL A 21 4.272 -3.409 3.428 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.370 -4.244 2.766 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.359 -1.966 2.928 1.00 0.00 C ATOM 0 H VAL A 21 2.157 -2.310 4.152 1.00 0.00 H new ATOM 0 HA VAL A 21 2.813 -4.069 1.986 1.00 0.00 H new ATOM 0 HB VAL A 21 4.403 -3.429 4.510 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.346 -3.830 3.022 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.308 -5.273 3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.240 -4.224 1.684 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.334 -1.551 3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.228 -1.947 1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.577 -1.370 3.398 1.00 0.00 H new ATOM 288 N ASP A 22 2.699 -6.401 2.885 1.00 0.00 N ATOM 289 CA ASP A 22 2.558 -7.779 3.434 1.00 0.00 C ATOM 290 C ASP A 22 3.786 -8.608 3.050 1.00 0.00 C ATOM 291 O ASP A 22 3.819 -9.240 2.013 1.00 0.00 O ATOM 292 CB ASP A 22 1.301 -8.432 2.858 1.00 0.00 C ATOM 293 CG ASP A 22 0.064 -7.871 3.562 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.193 -6.851 4.219 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.990 -8.469 3.433 1.00 0.00 O ATOM 0 H ASP A 22 2.742 -6.341 1.868 1.00 0.00 H new ATOM 0 HA ASP A 22 2.476 -7.731 4.520 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.239 -8.243 1.786 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.348 -9.513 2.989 1.00 0.00 H new ATOM 300 N LEU A 23 4.795 -8.609 3.877 1.00 0.00 N ATOM 301 CA LEU A 23 6.019 -9.397 3.559 1.00 0.00 C ATOM 302 C LEU A 23 5.615 -10.775 3.032 1.00 0.00 C ATOM 303 O LEU A 23 5.210 -11.642 3.781 1.00 0.00 O ATOM 304 CB LEU A 23 6.864 -9.562 4.823 1.00 0.00 C ATOM 305 CG LEU A 23 8.035 -8.579 4.788 1.00 0.00 C ATOM 306 CD1 LEU A 23 7.528 -7.168 5.091 1.00 0.00 C ATOM 307 CD2 LEU A 23 9.072 -8.984 5.837 1.00 0.00 C ATOM 0 H LEU A 23 4.825 -8.098 4.759 1.00 0.00 H new ATOM 0 HA LEU A 23 6.601 -8.873 2.800 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.252 -9.384 5.707 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.236 -10.584 4.893 1.00 0.00 H new ATOM 0 HG LEU A 23 8.492 -8.595 3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.363 -6.468 5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.789 -6.878 4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.070 -7.151 6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.907 -8.284 5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.614 -8.968 6.826 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.435 -9.989 5.621 1.00 0.00 H new ATOM 319 N GLY A 24 5.723 -10.985 1.748 1.00 0.00 N ATOM 320 CA GLY A 24 5.346 -12.308 1.175 1.00 0.00 C ATOM 321 C GLY A 24 4.392 -12.101 -0.003 1.00 0.00 C ATOM 322 O GLY A 24 3.481 -12.876 -0.220 1.00 0.00 O ATOM 0 H GLY A 24 6.056 -10.298 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.238 -12.841 0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.870 -12.924 1.938 1.00 0.00 H new ATOM 326 N SER A 25 4.594 -11.062 -0.766 1.00 0.00 N ATOM 327 CA SER A 25 3.699 -10.806 -1.929 1.00 0.00 C ATOM 328 C SER A 25 2.271 -10.571 -1.432 1.00 0.00 C ATOM 329 O SER A 25 1.897 -11.005 -0.361 1.00 0.00 O ATOM 330 CB SER A 25 3.719 -12.017 -2.864 1.00 0.00 C ATOM 331 OG SER A 25 2.855 -11.772 -3.967 1.00 0.00 O ATOM 0 H SER A 25 5.340 -10.379 -0.634 1.00 0.00 H new ATOM 0 HA SER A 25 4.047 -9.924 -2.467 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.734 -12.203 -3.216 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.399 -12.911 -2.328 1.00 0.00 H new ATOM 0 HG SER A 25 2.866 -12.545 -4.569 1.00 0.00 H new ATOM 337 N CYS A 26 1.470 -9.885 -2.202 1.00 0.00 N ATOM 338 CA CYS A 26 0.068 -9.622 -1.772 1.00 0.00 C ATOM 339 C CYS A 26 -0.554 -10.916 -1.243 1.00 0.00 C ATOM 340 O CYS A 26 -0.119 -12.004 -1.567 1.00 0.00 O ATOM 341 CB CYS A 26 -0.744 -9.117 -2.965 1.00 0.00 C ATOM 342 SG CYS A 26 -0.756 -7.305 -2.964 1.00 0.00 S ATOM 0 H CYS A 26 1.726 -9.496 -3.109 1.00 0.00 H new ATOM 0 HA CYS A 26 0.064 -8.868 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.313 -9.488 -3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.764 -9.498 -2.912 1.00 0.00 H new ATOM 347 N ASN A 27 -1.569 -10.808 -0.429 1.00 0.00 N ATOM 348 CA ASN A 27 -2.216 -12.033 0.120 1.00 0.00 C ATOM 349 C ASN A 27 -3.697 -12.043 -0.268 1.00 0.00 C ATOM 350 O ASN A 27 -4.215 -11.085 -0.805 1.00 0.00 O ATOM 351 CB ASN A 27 -2.089 -12.038 1.645 1.00 0.00 C ATOM 352 CG ASN A 27 -1.244 -13.235 2.082 1.00 0.00 C ATOM 353 OD1 ASN A 27 -1.549 -14.364 1.750 1.00 0.00 O ATOM 354 ND2 ASN A 27 -0.186 -13.038 2.820 1.00 0.00 N ATOM 0 H ASN A 27 -1.977 -9.926 -0.121 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.726 -12.917 -0.288 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.628 -11.111 1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.077 -12.090 2.103 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.383 -13.830 3.117 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.072 -12.092 3.100 1.00 0.00 H new ATOM 361 N ALA A 28 -4.382 -13.122 0.000 1.00 0.00 N ATOM 362 CA ALA A 28 -5.827 -13.193 -0.353 1.00 0.00 C ATOM 363 C ALA A 28 -6.615 -12.219 0.525 1.00 0.00 C ATOM 364 O ALA A 28 -6.611 -12.317 1.736 1.00 0.00 O ATOM 365 CB ALA A 28 -6.339 -14.617 -0.123 1.00 0.00 C ATOM 0 H ALA A 28 -4.003 -13.956 0.448 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.959 -12.925 -1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.397 -14.670 -0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.778 -15.311 -0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.208 -14.886 0.925 1.00 0.00 H new ATOM 371 N GLY A 29 -7.294 -11.280 -0.076 1.00 0.00 N ATOM 372 CA GLY A 29 -8.082 -10.301 0.725 1.00 0.00 C ATOM 373 C GLY A 29 -7.523 -8.893 0.508 1.00 0.00 C ATOM 374 O GLY A 29 -8.159 -7.907 0.822 1.00 0.00 O ATOM 0 H GLY A 29 -7.337 -11.149 -1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.131 -10.336 0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.038 -10.562 1.782 1.00 0.00 H new ATOM 378 N TRP A 30 -6.337 -8.793 -0.028 1.00 0.00 N ATOM 379 CA TRP A 30 -5.739 -7.449 -0.265 1.00 0.00 C ATOM 380 C TRP A 30 -5.467 -7.268 -1.759 1.00 0.00 C ATOM 381 O TRP A 30 -5.595 -8.191 -2.539 1.00 0.00 O ATOM 382 CB TRP A 30 -4.425 -7.333 0.509 1.00 0.00 C ATOM 383 CG TRP A 30 -4.690 -7.499 1.971 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.953 -8.675 2.585 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.723 -6.478 3.009 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.145 -8.441 3.935 1.00 0.00 N ATOM 387 CE2 TRP A 30 -5.014 -7.102 4.245 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.532 -5.084 2.999 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -5.110 -6.370 5.430 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.628 -4.345 4.188 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.917 -4.986 5.401 1.00 0.00 C ATOM 0 H TRP A 30 -5.757 -9.583 -0.312 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.431 -6.678 0.074 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.722 -8.092 0.168 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.964 -6.364 0.320 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.005 -9.639 2.101 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.357 -9.169 4.618 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.310 -4.580 2.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.332 -6.869 6.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -4.478 -3.276 4.169 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.990 -4.411 6.312 1.00 0.00 H new ATOM 402 N GLU A 31 -5.093 -6.086 -2.166 1.00 0.00 N ATOM 403 CA GLU A 31 -4.815 -5.849 -3.610 1.00 0.00 C ATOM 404 C GLU A 31 -3.565 -4.977 -3.757 1.00 0.00 C ATOM 405 O GLU A 31 -3.538 -3.840 -3.332 1.00 0.00 O ATOM 406 CB GLU A 31 -6.010 -5.139 -4.250 1.00 0.00 C ATOM 407 CG GLU A 31 -7.230 -6.063 -4.218 1.00 0.00 C ATOM 408 CD GLU A 31 -8.178 -5.696 -5.361 1.00 0.00 C ATOM 409 OE1 GLU A 31 -7.742 -5.006 -6.268 1.00 0.00 O ATOM 410 OE2 GLU A 31 -9.324 -6.109 -5.309 1.00 0.00 O ATOM 0 H GLU A 31 -4.968 -5.274 -1.561 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.650 -6.805 -4.108 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.227 -4.215 -3.715 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.775 -4.864 -5.278 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.915 -7.102 -4.312 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.744 -5.971 -3.261 1.00 0.00 H new ATOM 417 N LYS A 32 -2.533 -5.502 -4.361 1.00 0.00 N ATOM 418 CA LYS A 32 -1.284 -4.708 -4.542 1.00 0.00 C ATOM 419 C LYS A 32 -1.649 -3.282 -4.968 1.00 0.00 C ATOM 420 O LYS A 32 -2.659 -3.056 -5.602 1.00 0.00 O ATOM 421 CB LYS A 32 -0.423 -5.368 -5.625 1.00 0.00 C ATOM 422 CG LYS A 32 0.633 -4.381 -6.129 1.00 0.00 C ATOM 423 CD LYS A 32 1.762 -5.152 -6.816 1.00 0.00 C ATOM 424 CE LYS A 32 1.241 -5.778 -8.109 1.00 0.00 C ATOM 425 NZ LYS A 32 1.301 -7.264 -8.001 1.00 0.00 N ATOM 0 H LYS A 32 -2.501 -6.449 -4.738 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.726 -4.673 -3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.062 -6.258 -5.224 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.052 -5.694 -6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.183 -3.675 -6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.029 -3.799 -5.297 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.594 -4.482 -7.034 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.143 -5.928 -6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.216 -5.457 -8.294 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.838 -5.440 -8.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.947 -7.691 -8.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.285 -7.561 -7.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.713 -7.578 -7.203 1.00 0.00 H new ATOM 439 N CYS A 33 -0.839 -2.318 -4.621 1.00 0.00 N ATOM 440 CA CYS A 33 -1.159 -0.914 -5.010 1.00 0.00 C ATOM 441 C CYS A 33 0.045 -0.276 -5.709 1.00 0.00 C ATOM 442 O CYS A 33 -0.031 0.830 -6.206 1.00 0.00 O ATOM 443 CB CYS A 33 -1.513 -0.106 -3.760 1.00 0.00 C ATOM 444 SG CYS A 33 -0.022 0.167 -2.771 1.00 0.00 S ATOM 0 H CYS A 33 0.023 -2.440 -4.090 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.007 -0.918 -5.695 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.953 0.850 -4.045 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.260 -0.637 -3.171 1.00 0.00 H new ATOM 449 N ALA A 34 1.155 -0.960 -5.752 1.00 0.00 N ATOM 450 CA ALA A 34 2.356 -0.381 -6.421 1.00 0.00 C ATOM 451 C ALA A 34 3.078 -1.474 -7.211 1.00 0.00 C ATOM 452 O ALA A 34 3.334 -2.549 -6.706 1.00 0.00 O ATOM 453 CB ALA A 34 3.301 0.193 -5.364 1.00 0.00 C ATOM 0 H ALA A 34 1.283 -1.891 -5.355 1.00 0.00 H new ATOM 0 HA ALA A 34 2.045 0.413 -7.101 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.179 0.616 -5.852 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.787 0.973 -4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.611 -0.600 -4.684 1.00 0.00 H new ATOM 459 N SER A 35 3.411 -1.208 -8.445 1.00 0.00 N ATOM 460 CA SER A 35 4.119 -2.232 -9.265 1.00 0.00 C ATOM 461 C SER A 35 5.211 -2.889 -8.420 1.00 0.00 C ATOM 462 O SER A 35 5.296 -4.097 -8.328 1.00 0.00 O ATOM 463 CB SER A 35 4.752 -1.560 -10.485 1.00 0.00 C ATOM 464 OG SER A 35 4.022 -0.383 -10.804 1.00 0.00 O ATOM 0 H SER A 35 3.223 -0.325 -8.921 1.00 0.00 H new ATOM 0 HA SER A 35 3.409 -2.989 -9.597 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.793 -1.311 -10.278 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.750 -2.244 -11.333 1.00 0.00 H new ATOM 0 HG SER A 35 4.426 0.051 -11.584 1.00 0.00 H new ATOM 470 N TYR A 36 6.044 -2.102 -7.798 1.00 0.00 N ATOM 471 CA TYR A 36 7.126 -2.680 -6.953 1.00 0.00 C ATOM 472 C TYR A 36 7.334 -1.799 -5.721 1.00 0.00 C ATOM 473 O TYR A 36 8.279 -1.038 -5.644 1.00 0.00 O ATOM 474 CB TYR A 36 8.425 -2.752 -7.755 1.00 0.00 C ATOM 475 CG TYR A 36 9.358 -3.748 -7.109 1.00 0.00 C ATOM 476 CD1 TYR A 36 8.889 -5.016 -6.748 1.00 0.00 C ATOM 477 CD2 TYR A 36 10.695 -3.403 -6.872 1.00 0.00 C ATOM 478 CE1 TYR A 36 9.755 -5.940 -6.151 1.00 0.00 C ATOM 479 CE2 TYR A 36 11.561 -4.326 -6.274 1.00 0.00 C ATOM 480 CZ TYR A 36 11.091 -5.594 -5.914 1.00 0.00 C ATOM 481 OH TYR A 36 11.944 -6.505 -5.326 1.00 0.00 O ATOM 0 H TYR A 36 6.022 -1.083 -7.838 1.00 0.00 H new ATOM 0 HA TYR A 36 6.842 -3.685 -6.640 1.00 0.00 H new ATOM 0 HB2 TYR A 36 8.215 -3.047 -8.783 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.895 -1.770 -7.796 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.858 -5.282 -6.930 1.00 0.00 H new ATOM 0 HD2 TYR A 36 11.058 -2.425 -7.151 1.00 0.00 H new ATOM 0 HE1 TYR A 36 9.393 -6.919 -5.873 1.00 0.00 H new ATOM 0 HE2 TYR A 36 12.591 -4.060 -6.091 1.00 0.00 H new ATOM 0 HH TYR A 36 11.426 -7.132 -4.779 1.00 0.00 H new ATOM 491 N TYR A 37 6.458 -1.898 -4.760 1.00 0.00 N ATOM 492 CA TYR A 37 6.594 -1.073 -3.526 1.00 0.00 C ATOM 493 C TYR A 37 8.063 -1.039 -3.094 1.00 0.00 C ATOM 494 O TYR A 37 8.830 -0.207 -3.534 1.00 0.00 O ATOM 495 CB TYR A 37 5.741 -1.694 -2.417 1.00 0.00 C ATOM 496 CG TYR A 37 6.105 -1.081 -1.086 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.303 0.300 -0.980 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.240 -1.898 0.042 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.638 0.865 0.256 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.574 -1.333 1.279 1.00 0.00 C ATOM 501 CZ TYR A 37 6.772 0.049 1.386 1.00 0.00 C ATOM 502 OH TYR A 37 7.101 0.606 2.605 1.00 0.00 O ATOM 0 H TYR A 37 5.649 -2.519 -4.776 1.00 0.00 H new ATOM 0 HA TYR A 37 6.256 -0.055 -3.720 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.683 -1.532 -2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.898 -2.772 -2.386 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.197 0.930 -1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.087 -2.964 -0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.793 1.931 0.338 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.679 -1.963 2.150 1.00 0.00 H new ATOM 0 HH TYR A 37 7.153 -0.099 3.284 1.00 0.00 H new ATOM 512 N THR A 38 8.463 -1.943 -2.242 1.00 0.00 N ATOM 513 CA THR A 38 9.882 -1.963 -1.793 1.00 0.00 C ATOM 514 C THR A 38 10.660 -2.962 -2.666 1.00 0.00 C ATOM 515 O THR A 38 10.594 -2.905 -3.877 1.00 0.00 O ATOM 516 CB THR A 38 9.932 -2.366 -0.312 1.00 0.00 C ATOM 517 OG1 THR A 38 11.276 -2.336 0.148 1.00 0.00 O ATOM 518 CG2 THR A 38 9.351 -3.769 -0.133 1.00 0.00 C ATOM 0 H THR A 38 7.869 -2.667 -1.838 1.00 0.00 H new ATOM 0 HA THR A 38 10.337 -0.978 -1.897 1.00 0.00 H new ATOM 0 HB THR A 38 9.339 -1.661 0.270 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.304 -2.592 1.094 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.390 -4.047 0.920 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.315 -3.780 -0.473 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.933 -4.481 -0.718 1.00 0.00 H new ATOM 526 N ILE A 39 11.385 -3.882 -2.083 1.00 0.00 N ATOM 527 CA ILE A 39 12.134 -4.865 -2.910 1.00 0.00 C ATOM 528 C ILE A 39 11.623 -6.270 -2.585 1.00 0.00 C ATOM 529 O ILE A 39 12.091 -7.254 -3.120 1.00 0.00 O ATOM 530 CB ILE A 39 13.626 -4.775 -2.589 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.205 -3.503 -3.213 1.00 0.00 C ATOM 532 CG2 ILE A 39 14.347 -5.995 -3.164 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.376 -3.003 -2.365 1.00 0.00 C ATOM 0 H ILE A 39 11.488 -3.992 -1.074 1.00 0.00 H new ATOM 0 HA ILE A 39 11.985 -4.650 -3.968 1.00 0.00 H new ATOM 0 HB ILE A 39 13.763 -4.747 -1.508 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.540 -3.705 -4.231 1.00 0.00 H new ATOM 0 HG13 ILE A 39 13.435 -2.734 -3.277 1.00 0.00 H new ATOM 0 HG21 ILE A 39 15.411 -5.930 -2.935 1.00 0.00 H new ATOM 0 HG22 ILE A 39 13.935 -6.903 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 39 14.210 -6.023 -4.245 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.787 -2.097 -2.811 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.027 -2.785 -1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 39 16.149 -3.770 -2.324 1.00 0.00 H new ATOM 545 N ILE A 40 10.667 -6.364 -1.703 1.00 0.00 N ATOM 546 CA ILE A 40 10.120 -7.692 -1.328 1.00 0.00 C ATOM 547 C ILE A 40 8.622 -7.548 -1.037 1.00 0.00 C ATOM 548 O ILE A 40 7.997 -8.419 -0.468 1.00 0.00 O ATOM 549 CB ILE A 40 10.854 -8.189 -0.081 1.00 0.00 C ATOM 550 CG1 ILE A 40 12.280 -8.596 -0.458 1.00 0.00 C ATOM 551 CG2 ILE A 40 10.122 -9.394 0.503 1.00 0.00 C ATOM 552 CD1 ILE A 40 12.244 -9.889 -1.275 1.00 0.00 C ATOM 0 H ILE A 40 10.240 -5.571 -1.224 1.00 0.00 H new ATOM 0 HA ILE A 40 10.259 -8.407 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 40 10.884 -7.391 0.661 1.00 0.00 H new ATOM 0 HG12 ILE A 40 12.755 -7.802 -1.035 1.00 0.00 H new ATOM 0 HG13 ILE A 40 12.878 -8.739 0.442 1.00 0.00 H new ATOM 0 HG21 ILE A 40 10.648 -9.744 1.391 1.00 0.00 H new ATOM 0 HG22 ILE A 40 9.106 -9.107 0.773 1.00 0.00 H new ATOM 0 HG23 ILE A 40 10.088 -10.193 -0.238 1.00 0.00 H new ATOM 0 HD11 ILE A 40 13.260 -10.178 -1.543 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.786 -10.681 -0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.661 -9.730 -2.182 1.00 0.00 H new ATOM 564 N ALA A 41 8.044 -6.446 -1.427 1.00 0.00 N ATOM 565 CA ALA A 41 6.590 -6.238 -1.170 1.00 0.00 C ATOM 566 C ALA A 41 5.987 -5.360 -2.269 1.00 0.00 C ATOM 567 O ALA A 41 6.681 -4.860 -3.132 1.00 0.00 O ATOM 568 CB ALA A 41 6.411 -5.546 0.181 1.00 0.00 C ATOM 0 H ALA A 41 8.514 -5.681 -1.912 1.00 0.00 H new ATOM 0 HA ALA A 41 6.085 -7.204 -1.163 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.349 -5.392 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.835 -6.169 0.968 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.921 -4.583 0.167 1.00 0.00 H new ATOM 574 N ASP A 42 4.696 -5.166 -2.237 1.00 0.00 N ATOM 575 CA ASP A 42 4.038 -4.318 -3.271 1.00 0.00 C ATOM 576 C ASP A 42 2.956 -3.457 -2.610 1.00 0.00 C ATOM 577 O ASP A 42 2.169 -2.813 -3.274 1.00 0.00 O ATOM 578 CB ASP A 42 3.403 -5.215 -4.335 1.00 0.00 C ATOM 579 CG ASP A 42 4.286 -5.228 -5.583 1.00 0.00 C ATOM 580 OD1 ASP A 42 4.830 -4.187 -5.913 1.00 0.00 O ATOM 581 OD2 ASP A 42 4.406 -6.280 -6.190 1.00 0.00 O ATOM 0 H ASP A 42 4.067 -5.560 -1.537 1.00 0.00 H new ATOM 0 HA ASP A 42 4.779 -3.671 -3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.285 -6.228 -3.949 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.406 -4.851 -4.585 1.00 0.00 H new ATOM 586 N CYS A 43 2.914 -3.445 -1.306 1.00 0.00 N ATOM 587 CA CYS A 43 1.890 -2.634 -0.591 1.00 0.00 C ATOM 588 C CYS A 43 0.494 -3.090 -1.016 1.00 0.00 C ATOM 589 O CYS A 43 -0.039 -2.646 -2.012 1.00 0.00 O ATOM 590 CB CYS A 43 2.078 -1.154 -0.932 1.00 0.00 C ATOM 591 SG CYS A 43 3.429 -0.473 0.066 1.00 0.00 S ATOM 0 H CYS A 43 3.550 -3.966 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 43 2.003 -2.770 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.301 -1.039 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.156 -0.605 -0.739 1.00 0.00 H new ATOM 596 N CYS A 44 -0.100 -3.977 -0.265 1.00 0.00 N ATOM 597 CA CYS A 44 -1.460 -4.467 -0.624 1.00 0.00 C ATOM 598 C CYS A 44 -2.504 -3.738 0.222 1.00 0.00 C ATOM 599 O CYS A 44 -2.474 -3.781 1.436 1.00 0.00 O ATOM 600 CB CYS A 44 -1.544 -5.971 -0.349 1.00 0.00 C ATOM 601 SG CYS A 44 -2.309 -6.804 -1.766 1.00 0.00 S ATOM 0 H CYS A 44 0.298 -4.383 0.582 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.650 -4.276 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.547 -6.375 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.128 -6.154 0.553 1.00 0.00 H new ATOM 606 N ARG A 45 -3.429 -3.068 -0.409 1.00 0.00 N ATOM 607 CA ARG A 45 -4.476 -2.339 0.360 1.00 0.00 C ATOM 608 C ARG A 45 -5.688 -3.250 0.557 1.00 0.00 C ATOM 609 O ARG A 45 -6.164 -3.875 -0.370 1.00 0.00 O ATOM 610 CB ARG A 45 -4.898 -1.087 -0.414 1.00 0.00 C ATOM 611 CG ARG A 45 -5.942 -0.315 0.395 1.00 0.00 C ATOM 612 CD ARG A 45 -7.332 -0.572 -0.189 1.00 0.00 C ATOM 613 NE ARG A 45 -7.328 -0.247 -1.644 1.00 0.00 N ATOM 614 CZ ARG A 45 -7.338 0.998 -2.035 1.00 0.00 C ATOM 615 NH1 ARG A 45 -8.411 1.723 -1.871 1.00 0.00 N ATOM 616 NH2 ARG A 45 -6.277 1.518 -2.588 1.00 0.00 N ATOM 0 H ARG A 45 -3.505 -2.994 -1.423 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.078 -2.048 1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.031 -0.455 -0.605 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.308 -1.367 -1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.911 -0.626 1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.718 0.752 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.614 -1.614 -0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.074 0.037 0.328 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.317 -0.998 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.240 1.316 -1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.420 2.696 -2.176 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.438 0.951 -2.715 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.286 2.491 -2.893 1.00 0.00 H new ATOM 630 N LYS A 46 -6.192 -3.333 1.757 1.00 0.00 N ATOM 631 CA LYS A 46 -7.373 -4.205 2.012 1.00 0.00 C ATOM 632 C LYS A 46 -8.525 -3.780 1.099 1.00 0.00 C ATOM 633 O LYS A 46 -9.080 -2.709 1.241 1.00 0.00 O ATOM 634 CB LYS A 46 -7.803 -4.069 3.473 1.00 0.00 C ATOM 635 CG LYS A 46 -8.270 -5.429 3.997 1.00 0.00 C ATOM 636 CD LYS A 46 -9.445 -5.231 4.957 1.00 0.00 C ATOM 637 CE LYS A 46 -9.717 -6.536 5.708 1.00 0.00 C ATOM 638 NZ LYS A 46 -8.914 -6.562 6.963 1.00 0.00 N ATOM 0 H LYS A 46 -5.837 -2.834 2.573 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.110 -5.243 1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.972 -3.701 4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.607 -3.338 3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.570 -6.067 3.166 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.451 -5.935 4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.220 -4.432 5.664 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.333 -4.926 4.403 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.779 -6.620 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.460 -7.390 5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.098 -7.449 7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.902 -6.501 6.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.180 -5.755 7.562 1.00 0.00 H new ATOM 652 N LYS A 47 -8.891 -4.612 0.162 1.00 0.00 N ATOM 653 CA LYS A 47 -10.006 -4.254 -0.758 1.00 0.00 C ATOM 654 C LYS A 47 -11.157 -3.648 0.047 1.00 0.00 C ATOM 655 O LYS A 47 -11.898 -4.346 0.711 1.00 0.00 O ATOM 656 CB LYS A 47 -10.495 -5.512 -1.480 1.00 0.00 C ATOM 657 CG LYS A 47 -10.560 -6.677 -0.489 1.00 0.00 C ATOM 658 CD LYS A 47 -11.717 -7.603 -0.866 1.00 0.00 C ATOM 659 CE LYS A 47 -13.017 -7.069 -0.261 1.00 0.00 C ATOM 660 NZ LYS A 47 -14.142 -7.309 -1.209 1.00 0.00 N ATOM 0 H LYS A 47 -8.466 -5.524 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.654 -3.528 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.479 -5.335 -1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.822 -5.757 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.620 -7.229 -0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.698 -6.299 0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -11.807 -7.666 -1.950 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.522 -8.612 -0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -13.217 -7.562 0.690 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.923 -6.003 -0.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.026 -6.946 -0.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -13.951 -6.819 -2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.236 -8.330 -1.385 1.00 0.00 H new ATOM 674 N LYS A 48 -11.313 -2.354 -0.005 1.00 0.00 N ATOM 675 CA LYS A 48 -12.416 -1.705 0.758 1.00 0.00 C ATOM 676 C LYS A 48 -12.721 -0.335 0.149 1.00 0.00 C ATOM 677 O LYS A 48 -12.631 -0.152 -1.049 1.00 0.00 O ATOM 678 CB LYS A 48 -11.993 -1.530 2.218 1.00 0.00 C ATOM 679 CG LYS A 48 -10.835 -0.533 2.299 1.00 0.00 C ATOM 680 CD LYS A 48 -10.057 -0.757 3.597 1.00 0.00 C ATOM 681 CE LYS A 48 -10.865 -0.213 4.777 1.00 0.00 C ATOM 682 NZ LYS A 48 -9.935 0.324 5.810 1.00 0.00 N ATOM 0 H LYS A 48 -10.724 -1.718 -0.543 1.00 0.00 H new ATOM 0 HA LYS A 48 -13.307 -2.331 0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.835 -1.174 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -11.691 -2.490 2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.174 -0.657 1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.217 0.487 2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -9.860 -1.820 3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.089 -0.258 3.544 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.541 0.572 4.438 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.483 -1.003 5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -10.484 0.694 6.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.307 -0.436 6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.364 1.090 5.399 1.00 0.00 H new