USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 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+ -112:sc= -1.71! (180deg=-3.94!) USER MOD Single : A 4 LYS NZ :NH3+ -155:sc= -0.0441 (180deg=-0.515) USER MOD Single : A 14 THR OG1 : rot -170:sc= -1.22 USER MOD Single : A 18 THR OG1 : rot 170:sc= -4.29! USER MOD Single : A 20 THR OG1 : rot 167:sc= -0.391 USER MOD Single : A 25 SER OG : rot 180:sc= -0.307 USER MOD Single : A 27 ASN : amide:sc= -0.41 K(o=-0.41,f=-3.6!) USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= 0.552 (180deg=0.374) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -155:sc= 0.598! USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -57:sc= -6.92! 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 4.234 -3.704 7.219 1.00 0.00 N ATOM 2 CA ALA A 1 4.815 -2.331 7.232 1.00 0.00 C ATOM 3 C ALA A 1 3.863 -1.367 6.520 1.00 0.00 C ATOM 4 O ALA A 1 3.882 -1.241 5.313 1.00 0.00 O ATOM 5 CB ALA A 1 6.164 -2.342 6.510 1.00 0.00 C ATOM 0 H1 ALA A 1 3.973 -3.980 8.187 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.387 -3.717 6.615 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.936 -4.374 6.845 1.00 0.00 H new ATOM 0 HA ALA A 1 4.957 -2.006 8.263 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.590 -1.339 6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.842 -3.028 7.017 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.022 -2.667 5.479 1.00 0.00 H new ATOM 13 N ALA A 2 3.029 -0.686 7.259 1.00 0.00 N ATOM 14 CA ALA A 2 2.079 0.269 6.622 1.00 0.00 C ATOM 15 C ALA A 2 2.812 1.082 5.554 1.00 0.00 C ATOM 16 O ALA A 2 3.899 1.579 5.775 1.00 0.00 O ATOM 17 CB ALA A 2 1.517 1.214 7.687 1.00 0.00 C ATOM 0 H ALA A 2 2.965 -0.750 8.275 1.00 0.00 H new ATOM 0 HA ALA A 2 1.262 -0.285 6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.822 1.913 7.223 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.995 0.635 8.448 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.334 1.768 8.150 1.00 0.00 H new ATOM 23 N CYS A 3 2.229 1.221 4.395 1.00 0.00 N ATOM 24 CA CYS A 3 2.895 1.999 3.314 1.00 0.00 C ATOM 25 C CYS A 3 1.840 2.551 2.354 1.00 0.00 C ATOM 26 O CYS A 3 0.805 1.952 2.144 1.00 0.00 O ATOM 27 CB CYS A 3 3.852 1.085 2.546 1.00 0.00 C ATOM 28 SG CYS A 3 2.908 -0.230 1.734 1.00 0.00 S ATOM 0 H CYS A 3 1.320 0.829 4.150 1.00 0.00 H new ATOM 0 HA CYS A 3 3.452 2.826 3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.406 1.661 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.585 0.654 3.227 1.00 0.00 H new ATOM 33 N LYS A 4 2.095 3.688 1.767 1.00 0.00 N ATOM 34 CA LYS A 4 1.107 4.275 0.819 1.00 0.00 C ATOM 35 C LYS A 4 1.156 3.509 -0.505 1.00 0.00 C ATOM 36 O LYS A 4 1.816 2.496 -0.623 1.00 0.00 O ATOM 37 CB LYS A 4 1.446 5.746 0.569 1.00 0.00 C ATOM 38 CG LYS A 4 0.525 6.633 1.407 1.00 0.00 C ATOM 39 CD LYS A 4 1.366 7.621 2.218 1.00 0.00 C ATOM 40 CE LYS A 4 1.959 8.675 1.282 1.00 0.00 C ATOM 41 NZ LYS A 4 3.425 8.447 1.142 1.00 0.00 N ATOM 0 H LYS A 4 2.945 4.236 1.903 1.00 0.00 H new ATOM 0 HA LYS A 4 0.107 4.202 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.487 5.939 0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.331 5.982 -0.489 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.165 7.173 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.079 6.019 2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.750 8.100 2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.164 7.093 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.477 8.622 0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.772 9.674 1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.892 9.340 0.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.810 8.101 2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.597 7.741 0.398 1.00 0.00 H new ATOM 55 N CYS A 5 0.464 3.987 -1.501 1.00 0.00 N ATOM 56 CA CYS A 5 0.471 3.288 -2.817 1.00 0.00 C ATOM 57 C CYS A 5 0.441 4.322 -3.943 1.00 0.00 C ATOM 58 O CYS A 5 0.401 5.513 -3.706 1.00 0.00 O ATOM 59 CB CYS A 5 -0.758 2.383 -2.920 1.00 0.00 C ATOM 60 SG CYS A 5 -0.233 0.646 -2.916 1.00 0.00 S ATOM 0 H CYS A 5 -0.106 4.832 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 5 1.374 2.684 -2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.433 2.572 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.311 2.605 -3.833 1.00 0.00 H new ATOM 65 N ASP A 6 0.459 3.877 -5.170 1.00 0.00 N ATOM 66 CA ASP A 6 0.430 4.835 -6.311 1.00 0.00 C ATOM 67 C ASP A 6 -1.022 5.168 -6.659 1.00 0.00 C ATOM 68 O ASP A 6 -1.313 5.681 -7.722 1.00 0.00 O ATOM 69 CB ASP A 6 1.114 4.203 -7.525 1.00 0.00 C ATOM 70 CG ASP A 6 1.680 5.306 -8.423 1.00 0.00 C ATOM 71 OD1 ASP A 6 1.034 6.334 -8.543 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.747 5.102 -8.976 1.00 0.00 O ATOM 0 H ASP A 6 0.493 2.892 -5.431 1.00 0.00 H new ATOM 0 HA ASP A 6 0.956 5.748 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.914 3.538 -7.200 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.401 3.596 -8.082 1.00 0.00 H new ATOM 77 N ASP A 7 -1.936 4.881 -5.773 1.00 0.00 N ATOM 78 CA ASP A 7 -3.367 5.182 -6.056 1.00 0.00 C ATOM 79 C ASP A 7 -4.102 5.455 -4.742 1.00 0.00 C ATOM 80 O ASP A 7 -5.298 5.262 -4.638 1.00 0.00 O ATOM 81 CB ASP A 7 -4.010 3.986 -6.761 1.00 0.00 C ATOM 82 CG ASP A 7 -4.019 4.226 -8.272 1.00 0.00 C ATOM 83 OD1 ASP A 7 -2.949 4.224 -8.858 1.00 0.00 O ATOM 84 OD2 ASP A 7 -5.096 4.409 -8.816 1.00 0.00 O ATOM 0 H ASP A 7 -1.753 4.451 -4.866 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.433 6.061 -6.698 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.458 3.075 -6.530 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.028 3.842 -6.399 1.00 0.00 H new ATOM 89 N GLU A 8 -3.399 5.904 -3.738 1.00 0.00 N ATOM 90 CA GLU A 8 -4.061 6.188 -2.435 1.00 0.00 C ATOM 91 C GLU A 8 -4.565 7.634 -2.422 1.00 0.00 C ATOM 92 O GLU A 8 -4.544 8.299 -1.406 1.00 0.00 O ATOM 93 CB GLU A 8 -3.058 5.988 -1.297 1.00 0.00 C ATOM 94 CG GLU A 8 -2.498 4.565 -1.356 1.00 0.00 C ATOM 95 CD GLU A 8 -1.860 4.212 -0.011 1.00 0.00 C ATOM 96 OE1 GLU A 8 -1.838 5.070 0.856 1.00 0.00 O ATOM 97 OE2 GLU A 8 -1.404 3.089 0.129 1.00 0.00 O ATOM 0 H GLU A 8 -2.396 6.086 -3.765 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.903 5.508 -2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.248 6.713 -1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.543 6.160 -0.336 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.295 3.859 -1.589 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.759 4.486 -2.153 1.00 0.00 H new ATOM 104 N GLY A 9 -5.016 8.124 -3.544 1.00 0.00 N ATOM 105 CA GLY A 9 -5.521 9.525 -3.596 1.00 0.00 C ATOM 106 C GLY A 9 -4.405 10.452 -4.088 1.00 0.00 C ATOM 107 O GLY A 9 -3.239 10.137 -3.957 1.00 0.00 O ATOM 0 H GLY A 9 -5.057 7.615 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.381 9.588 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.859 9.838 -2.608 1.00 0.00 H new ATOM 111 N PRO A 10 -4.802 11.570 -4.637 1.00 0.00 N ATOM 112 CA PRO A 10 -3.851 12.584 -5.168 1.00 0.00 C ATOM 113 C PRO A 10 -3.312 13.464 -4.036 1.00 0.00 C ATOM 114 O PRO A 10 -3.207 14.668 -4.168 1.00 0.00 O ATOM 115 CB PRO A 10 -4.735 13.389 -6.116 1.00 0.00 C ATOM 116 CG PRO A 10 -6.181 13.208 -5.650 1.00 0.00 C ATOM 117 CD PRO A 10 -6.239 11.937 -4.791 1.00 0.00 C ATOM 0 HA PRO A 10 -2.971 12.157 -5.650 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.455 14.442 -6.102 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.615 13.041 -7.142 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.509 14.074 -5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.851 13.122 -6.506 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.714 12.122 -3.827 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.808 11.146 -5.279 1.00 0.00 H new ATOM 125 N ASP A 11 -2.973 12.875 -2.922 1.00 0.00 N ATOM 126 CA ASP A 11 -2.443 13.677 -1.785 1.00 0.00 C ATOM 127 C ASP A 11 -0.923 13.787 -1.901 1.00 0.00 C ATOM 128 O ASP A 11 -0.341 13.453 -2.915 1.00 0.00 O ATOM 129 CB ASP A 11 -2.806 12.992 -0.465 1.00 0.00 C ATOM 130 CG ASP A 11 -2.501 11.496 -0.566 1.00 0.00 C ATOM 131 OD1 ASP A 11 -3.362 10.766 -1.029 1.00 0.00 O ATOM 132 OD2 ASP A 11 -1.412 11.106 -0.178 1.00 0.00 O ATOM 0 H ASP A 11 -3.041 11.872 -2.751 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.881 14.675 -1.810 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.240 13.435 0.355 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.862 13.145 -0.242 1.00 0.00 H new ATOM 137 N ILE A 12 -0.272 14.253 -0.870 1.00 0.00 N ATOM 138 CA ILE A 12 1.212 14.383 -0.922 1.00 0.00 C ATOM 139 C ILE A 12 1.729 14.827 0.448 1.00 0.00 C ATOM 140 O ILE A 12 2.790 14.426 0.883 1.00 0.00 O ATOM 141 CB ILE A 12 1.593 15.423 -1.981 1.00 0.00 C ATOM 142 CG1 ILE A 12 3.086 15.301 -2.305 1.00 0.00 C ATOM 143 CG2 ILE A 12 1.295 16.830 -1.458 1.00 0.00 C ATOM 144 CD1 ILE A 12 3.917 15.708 -1.086 1.00 0.00 C ATOM 0 H ILE A 12 -0.703 14.549 0.006 1.00 0.00 H new ATOM 0 HA ILE A 12 1.657 13.423 -1.182 1.00 0.00 H new ATOM 0 HB ILE A 12 1.009 15.246 -2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.322 14.276 -2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.336 15.936 -3.155 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.568 17.565 -2.215 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.232 16.917 -1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.873 17.011 -0.552 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.977 15.619 -1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.690 16.740 -0.819 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.676 15.055 -0.247 1.00 0.00 H new ATOM 156 N ARG A 13 0.985 15.652 1.134 1.00 0.00 N ATOM 157 CA ARG A 13 1.433 16.121 2.475 1.00 0.00 C ATOM 158 C ARG A 13 0.917 15.163 3.551 1.00 0.00 C ATOM 159 O ARG A 13 1.500 15.032 4.608 1.00 0.00 O ATOM 160 CB ARG A 13 0.881 17.525 2.735 1.00 0.00 C ATOM 161 CG ARG A 13 -0.597 17.572 2.341 1.00 0.00 C ATOM 162 CD ARG A 13 -1.405 18.219 3.468 1.00 0.00 C ATOM 163 NE ARG A 13 -0.673 19.409 3.985 1.00 0.00 N ATOM 164 CZ ARG A 13 -0.631 19.643 5.268 1.00 0.00 C ATOM 165 NH1 ARG A 13 -1.631 19.288 6.028 1.00 0.00 N ATOM 166 NH2 ARG A 13 0.410 20.232 5.790 1.00 0.00 N ATOM 0 H ARG A 13 0.086 16.021 0.823 1.00 0.00 H new ATOM 0 HA ARG A 13 2.522 16.147 2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.996 17.784 3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.445 18.261 2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.721 18.139 1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.965 16.564 2.147 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.388 18.515 3.102 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.567 17.501 4.272 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.204 20.041 3.336 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.444 18.828 5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.599 19.470 7.031 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.191 20.509 5.195 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.443 20.415 6.793 1.00 0.00 H new ATOM 180 N THR A 14 -0.173 14.494 3.292 1.00 0.00 N ATOM 181 CA THR A 14 -0.722 13.547 4.304 1.00 0.00 C ATOM 182 C THR A 14 -1.456 12.407 3.596 1.00 0.00 C ATOM 183 O THR A 14 -1.892 12.538 2.470 1.00 0.00 O ATOM 184 CB THR A 14 -1.698 14.291 5.219 1.00 0.00 C ATOM 185 OG1 THR A 14 -2.217 15.423 4.535 1.00 0.00 O ATOM 186 CG2 THR A 14 -0.968 14.746 6.483 1.00 0.00 C ATOM 0 H THR A 14 -0.706 14.562 2.425 1.00 0.00 H new ATOM 0 HA THR A 14 0.095 13.137 4.897 1.00 0.00 H new ATOM 0 HB THR A 14 -2.517 13.627 5.495 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.715 15.985 5.164 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.663 15.276 7.134 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.571 13.876 7.007 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.148 15.411 6.210 1.00 0.00 H new ATOM 194 N ALA A 15 -1.597 11.286 4.252 1.00 0.00 N ATOM 195 CA ALA A 15 -2.304 10.134 3.624 1.00 0.00 C ATOM 196 C ALA A 15 -2.730 9.148 4.714 1.00 0.00 C ATOM 197 O ALA A 15 -2.075 9.030 5.731 1.00 0.00 O ATOM 198 CB ALA A 15 -1.366 9.434 2.639 1.00 0.00 C ATOM 0 H ALA A 15 -1.252 11.119 5.197 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.185 10.492 3.091 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.883 8.592 2.180 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.060 10.138 1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.485 9.073 3.169 1.00 0.00 H new ATOM 204 N PRO A 16 -3.821 8.469 4.470 1.00 0.00 N ATOM 205 CA PRO A 16 -4.377 7.473 5.424 1.00 0.00 C ATOM 206 C PRO A 16 -3.659 6.132 5.295 1.00 0.00 C ATOM 207 O PRO A 16 -4.103 5.126 5.812 1.00 0.00 O ATOM 208 CB PRO A 16 -5.828 7.366 4.971 1.00 0.00 C ATOM 209 CG PRO A 16 -5.877 7.798 3.502 1.00 0.00 C ATOM 210 CD PRO A 16 -4.617 8.628 3.218 1.00 0.00 C ATOM 0 HA PRO A 16 -4.267 7.758 6.470 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.192 6.345 5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.469 8.002 5.581 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.917 6.927 2.848 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.774 8.385 3.306 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.077 8.257 2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.858 9.673 3.023 1.00 0.00 H new ATOM 218 N LEU A 17 -2.555 6.112 4.610 1.00 0.00 N ATOM 219 CA LEU A 17 -1.805 4.843 4.445 1.00 0.00 C ATOM 220 C LEU A 17 -2.778 3.703 4.145 1.00 0.00 C ATOM 221 O LEU A 17 -2.991 2.827 4.959 1.00 0.00 O ATOM 222 CB LEU A 17 -1.032 4.526 5.728 1.00 0.00 C ATOM 223 CG LEU A 17 0.183 5.449 5.845 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.084 4.956 6.977 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.968 5.433 4.531 1.00 0.00 C ATOM 0 H LEU A 17 -2.138 6.924 4.155 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.104 4.950 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.681 4.653 6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.709 3.485 5.721 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.152 6.465 6.056 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.951 5.611 7.064 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.528 4.964 7.914 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.417 3.941 6.761 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.833 6.091 4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.304 4.418 4.320 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.327 5.779 3.720 1.00 0.00 H new ATOM 237 N THR A 18 -3.368 3.703 2.983 1.00 0.00 N ATOM 238 CA THR A 18 -4.322 2.614 2.636 1.00 0.00 C ATOM 239 C THR A 18 -3.546 1.429 2.059 1.00 0.00 C ATOM 240 O THR A 18 -4.114 0.525 1.478 1.00 0.00 O ATOM 241 CB THR A 18 -5.330 3.123 1.602 1.00 0.00 C ATOM 242 OG1 THR A 18 -6.183 2.058 1.211 1.00 0.00 O ATOM 243 CG2 THR A 18 -4.585 3.659 0.379 1.00 0.00 C ATOM 0 H THR A 18 -3.231 4.409 2.259 1.00 0.00 H new ATOM 0 HA THR A 18 -4.857 2.298 3.531 1.00 0.00 H new ATOM 0 HB THR A 18 -5.926 3.924 2.040 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.924 2.412 0.677 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.304 4.021 -0.356 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.932 4.478 0.681 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.987 2.861 -0.061 1.00 0.00 H new ATOM 251 N GLY A 19 -2.249 1.425 2.216 1.00 0.00 N ATOM 252 CA GLY A 19 -1.435 0.298 1.679 1.00 0.00 C ATOM 253 C GLY A 19 -0.984 -0.601 2.832 1.00 0.00 C ATOM 254 O GLY A 19 -1.105 -0.247 3.989 1.00 0.00 O ATOM 0 H GLY A 19 -1.719 2.154 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.020 -0.278 0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.567 0.685 1.144 1.00 0.00 H new ATOM 258 N THR A 20 -0.464 -1.759 2.530 1.00 0.00 N ATOM 259 CA THR A 20 -0.008 -2.675 3.613 1.00 0.00 C ATOM 260 C THR A 20 1.153 -3.530 3.103 1.00 0.00 C ATOM 261 O THR A 20 0.999 -4.328 2.199 1.00 0.00 O ATOM 262 CB THR A 20 -1.167 -3.582 4.034 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.219 -2.787 4.562 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.686 -4.567 5.100 1.00 0.00 C ATOM 0 H THR A 20 -0.335 -2.110 1.581 1.00 0.00 H new ATOM 0 HA THR A 20 0.324 -2.089 4.470 1.00 0.00 H new ATOM 0 HB THR A 20 -1.528 -4.136 3.168 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.032 -3.329 4.640 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.512 -5.212 5.399 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.122 -5.176 4.694 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.324 -4.016 5.968 1.00 0.00 H new ATOM 272 N VAL A 21 2.315 -3.371 3.674 1.00 0.00 N ATOM 273 CA VAL A 21 3.485 -4.174 3.220 1.00 0.00 C ATOM 274 C VAL A 21 3.266 -5.645 3.577 1.00 0.00 C ATOM 275 O VAL A 21 3.114 -5.999 4.729 1.00 0.00 O ATOM 276 CB VAL A 21 4.752 -3.665 3.909 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.894 -4.654 3.676 1.00 0.00 C ATOM 278 CG2 VAL A 21 5.133 -2.301 3.328 1.00 0.00 C ATOM 0 H VAL A 21 2.505 -2.720 4.436 1.00 0.00 H new ATOM 0 HA VAL A 21 3.594 -4.076 2.140 1.00 0.00 H new ATOM 0 HB VAL A 21 4.569 -3.568 4.979 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.796 -4.290 4.167 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.623 -5.626 4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.078 -4.752 2.606 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.036 -1.936 3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.315 -2.399 2.258 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.320 -1.595 3.494 1.00 0.00 H new ATOM 288 N ASP A 22 3.252 -6.506 2.597 1.00 0.00 N ATOM 289 CA ASP A 22 3.047 -7.954 2.879 1.00 0.00 C ATOM 290 C ASP A 22 4.298 -8.733 2.469 1.00 0.00 C ATOM 291 O ASP A 22 4.437 -9.151 1.337 1.00 0.00 O ATOM 292 CB ASP A 22 1.845 -8.465 2.082 1.00 0.00 C ATOM 293 CG ASP A 22 1.042 -9.444 2.940 1.00 0.00 C ATOM 294 OD1 ASP A 22 1.644 -10.108 3.767 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.162 -9.515 2.755 1.00 0.00 O ATOM 0 H ASP A 22 3.374 -6.269 1.612 1.00 0.00 H new ATOM 0 HA ASP A 22 2.862 -8.094 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.215 -7.629 1.779 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.183 -8.957 1.170 1.00 0.00 H new ATOM 300 N LEU A 23 5.211 -8.930 3.381 1.00 0.00 N ATOM 301 CA LEU A 23 6.455 -9.679 3.045 1.00 0.00 C ATOM 302 C LEU A 23 6.098 -10.909 2.206 1.00 0.00 C ATOM 303 O LEU A 23 5.755 -11.950 2.729 1.00 0.00 O ATOM 304 CB LEU A 23 7.147 -10.125 4.334 1.00 0.00 C ATOM 305 CG LEU A 23 8.177 -9.074 4.750 1.00 0.00 C ATOM 306 CD1 LEU A 23 9.342 -9.080 3.760 1.00 0.00 C ATOM 307 CD2 LEU A 23 7.521 -7.691 4.756 1.00 0.00 C ATOM 0 H LEU A 23 5.149 -8.604 4.346 1.00 0.00 H new ATOM 0 HA LEU A 23 7.126 -9.033 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.411 -10.261 5.126 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.635 -11.088 4.183 1.00 0.00 H new ATOM 0 HG LEU A 23 8.548 -9.306 5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.076 -8.331 4.057 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.810 -10.064 3.755 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.972 -8.849 2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.255 -6.942 5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.150 -7.460 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.691 -7.685 5.462 1.00 0.00 H new ATOM 319 N GLY A 24 6.176 -10.796 0.909 1.00 0.00 N ATOM 320 CA GLY A 24 5.841 -11.959 0.039 1.00 0.00 C ATOM 321 C GLY A 24 4.951 -11.494 -1.115 1.00 0.00 C ATOM 322 O GLY A 24 5.314 -11.593 -2.271 1.00 0.00 O ATOM 0 H GLY A 24 6.457 -9.950 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.754 -12.410 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.329 -12.726 0.620 1.00 0.00 H new ATOM 326 N SER A 25 3.787 -10.987 -0.812 1.00 0.00 N ATOM 327 CA SER A 25 2.875 -10.516 -1.891 1.00 0.00 C ATOM 328 C SER A 25 1.464 -10.342 -1.328 1.00 0.00 C ATOM 329 O SER A 25 1.105 -10.939 -0.332 1.00 0.00 O ATOM 330 CB SER A 25 2.849 -11.546 -3.022 1.00 0.00 C ATOM 331 OG SER A 25 2.878 -12.853 -2.466 1.00 0.00 O ATOM 0 H SER A 25 3.429 -10.879 0.137 1.00 0.00 H new ATOM 0 HA SER A 25 3.232 -9.561 -2.276 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.952 -11.416 -3.628 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.704 -11.400 -3.682 1.00 0.00 H new ATOM 0 HG SER A 25 2.860 -13.516 -3.188 1.00 0.00 H new ATOM 337 N CYS A 26 0.660 -9.528 -1.956 1.00 0.00 N ATOM 338 CA CYS A 26 -0.727 -9.317 -1.456 1.00 0.00 C ATOM 339 C CYS A 26 -1.344 -10.666 -1.078 1.00 0.00 C ATOM 340 O CYS A 26 -0.954 -11.700 -1.581 1.00 0.00 O ATOM 341 CB CYS A 26 -1.571 -8.660 -2.550 1.00 0.00 C ATOM 342 SG CYS A 26 -0.879 -7.035 -2.956 1.00 0.00 S ATOM 0 H CYS A 26 0.904 -9.000 -2.794 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.701 -8.670 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.589 -9.291 -3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.602 -8.554 -2.214 1.00 0.00 H new ATOM 347 N ASN A 27 -2.306 -10.663 -0.196 1.00 0.00 N ATOM 348 CA ASN A 27 -2.947 -11.944 0.212 1.00 0.00 C ATOM 349 C ASN A 27 -4.459 -11.850 -0.004 1.00 0.00 C ATOM 350 O ASN A 27 -4.973 -10.833 -0.425 1.00 0.00 O ATOM 351 CB ASN A 27 -2.659 -12.210 1.692 1.00 0.00 C ATOM 352 CG ASN A 27 -2.302 -13.685 1.887 1.00 0.00 C ATOM 353 OD1 ASN A 27 -2.022 -14.385 0.934 1.00 0.00 O ATOM 354 ND2 ASN A 27 -2.301 -14.190 3.090 1.00 0.00 N ATOM 0 H ASN A 27 -2.675 -9.828 0.259 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.544 -12.759 -0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.839 -11.578 2.033 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.530 -11.953 2.295 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.065 -15.172 3.231 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.536 -13.602 3.890 1.00 0.00 H new ATOM 361 N ALA A 28 -5.175 -12.903 0.280 1.00 0.00 N ATOM 362 CA ALA A 28 -6.653 -12.872 0.090 1.00 0.00 C ATOM 363 C ALA A 28 -7.248 -11.725 0.908 1.00 0.00 C ATOM 364 O ALA A 28 -6.991 -11.592 2.088 1.00 0.00 O ATOM 365 CB ALA A 28 -7.254 -14.198 0.558 1.00 0.00 C ATOM 0 H ALA A 28 -4.801 -13.783 0.635 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.881 -12.722 -0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.335 -14.177 0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.830 -15.016 -0.025 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.026 -14.348 1.613 1.00 0.00 H new ATOM 371 N GLY A 29 -8.044 -10.895 0.291 1.00 0.00 N ATOM 372 CA GLY A 29 -8.657 -9.757 1.034 1.00 0.00 C ATOM 373 C GLY A 29 -7.810 -8.498 0.835 1.00 0.00 C ATOM 374 O GLY A 29 -8.056 -7.472 1.438 1.00 0.00 O ATOM 0 H GLY A 29 -8.296 -10.956 -0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.673 -9.584 0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.726 -9.997 2.095 1.00 0.00 H new ATOM 378 N TRP A 30 -6.814 -8.566 -0.006 1.00 0.00 N ATOM 379 CA TRP A 30 -5.955 -7.372 -0.242 1.00 0.00 C ATOM 380 C TRP A 30 -5.811 -7.135 -1.746 1.00 0.00 C ATOM 381 O TRP A 30 -5.429 -8.017 -2.490 1.00 0.00 O ATOM 382 CB TRP A 30 -4.573 -7.610 0.371 1.00 0.00 C ATOM 383 CG TRP A 30 -4.674 -7.565 1.862 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.929 -8.630 2.655 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.526 -6.419 2.750 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.948 -8.212 3.973 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.705 -6.857 4.083 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.258 -5.056 2.530 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.620 -5.975 5.161 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.172 -4.165 3.612 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.352 -4.624 4.924 1.00 0.00 C ATOM 0 H TRP A 30 -6.558 -9.397 -0.540 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.413 -6.498 0.221 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.183 -8.576 0.051 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.873 -6.852 0.020 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.091 -9.642 2.315 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.120 -8.829 4.767 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.117 -4.692 1.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.760 -6.333 6.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.966 -3.120 3.432 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.284 -3.934 5.752 1.00 0.00 H new ATOM 402 N GLU A 31 -6.116 -5.950 -2.201 1.00 0.00 N ATOM 403 CA GLU A 31 -5.996 -5.658 -3.657 1.00 0.00 C ATOM 404 C GLU A 31 -4.721 -4.849 -3.909 1.00 0.00 C ATOM 405 O GLU A 31 -4.641 -3.682 -3.582 1.00 0.00 O ATOM 406 CB GLU A 31 -7.212 -4.853 -4.118 1.00 0.00 C ATOM 407 CG GLU A 31 -7.484 -3.724 -3.122 1.00 0.00 C ATOM 408 CD GLU A 31 -8.051 -2.513 -3.866 1.00 0.00 C ATOM 409 OE1 GLU A 31 -7.358 -1.994 -4.726 1.00 0.00 O ATOM 410 OE2 GLU A 31 -9.167 -2.125 -3.562 1.00 0.00 O ATOM 0 H GLU A 31 -6.443 -5.172 -1.627 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.949 -6.594 -4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.033 -4.441 -5.111 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.084 -5.503 -4.195 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.188 -4.059 -2.360 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.563 -3.449 -2.607 1.00 0.00 H new ATOM 417 N LYS A 32 -3.724 -5.460 -4.488 1.00 0.00 N ATOM 418 CA LYS A 32 -2.456 -4.728 -4.760 1.00 0.00 C ATOM 419 C LYS A 32 -2.776 -3.338 -5.315 1.00 0.00 C ATOM 420 O LYS A 32 -3.563 -3.191 -6.230 1.00 0.00 O ATOM 421 CB LYS A 32 -1.625 -5.506 -5.783 1.00 0.00 C ATOM 422 CG LYS A 32 -0.140 -5.220 -5.559 1.00 0.00 C ATOM 423 CD LYS A 32 0.696 -6.348 -6.168 1.00 0.00 C ATOM 424 CE LYS A 32 2.107 -6.313 -5.579 1.00 0.00 C ATOM 425 NZ LYS A 32 2.178 -7.226 -4.405 1.00 0.00 N ATOM 0 H LYS A 32 -3.733 -6.436 -4.785 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.891 -4.628 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.819 -6.574 -5.687 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.913 -5.219 -6.794 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.130 -4.267 -6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.068 -5.134 -4.492 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.229 -7.312 -5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.740 -6.238 -7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.835 -6.615 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.362 -5.297 -5.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.062 -7.054 -3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.367 -7.049 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.155 -8.213 -4.731 1.00 0.00 H new ATOM 439 N CYS A 33 -2.173 -2.317 -4.770 1.00 0.00 N ATOM 440 CA CYS A 33 -2.443 -0.939 -5.268 1.00 0.00 C ATOM 441 C CYS A 33 -1.160 -0.347 -5.856 1.00 0.00 C ATOM 442 O CYS A 33 -1.165 0.726 -6.425 1.00 0.00 O ATOM 443 CB CYS A 33 -2.925 -0.063 -4.109 1.00 0.00 C ATOM 444 SG CYS A 33 -1.935 -0.412 -2.634 1.00 0.00 S ATOM 0 H CYS A 33 -1.505 -2.378 -4.001 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.212 -0.976 -6.040 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.840 0.990 -4.376 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.978 -0.257 -3.907 1.00 0.00 H new ATOM 449 N ALA A 34 -0.060 -1.038 -5.724 1.00 0.00 N ATOM 450 CA ALA A 34 1.220 -0.514 -6.277 1.00 0.00 C ATOM 451 C ALA A 34 2.002 -1.658 -6.923 1.00 0.00 C ATOM 452 O ALA A 34 2.253 -2.676 -6.309 1.00 0.00 O ATOM 453 CB ALA A 34 2.051 0.096 -5.146 1.00 0.00 C ATOM 0 H ALA A 34 0.007 -1.942 -5.257 1.00 0.00 H new ATOM 0 HA ALA A 34 1.008 0.249 -7.026 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.988 0.480 -5.549 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.494 0.911 -4.684 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.264 -0.668 -4.398 1.00 0.00 H new ATOM 459 N SER A 35 2.392 -1.501 -8.159 1.00 0.00 N ATOM 460 CA SER A 35 3.158 -2.580 -8.842 1.00 0.00 C ATOM 461 C SER A 35 4.229 -3.123 -7.893 1.00 0.00 C ATOM 462 O SER A 35 4.261 -4.297 -7.584 1.00 0.00 O ATOM 463 CB SER A 35 3.827 -2.016 -10.096 1.00 0.00 C ATOM 464 OG SER A 35 4.092 -3.077 -11.004 1.00 0.00 O ATOM 0 H SER A 35 2.213 -0.671 -8.725 1.00 0.00 H new ATOM 0 HA SER A 35 2.479 -3.385 -9.124 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.181 -1.274 -10.565 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.755 -1.509 -9.831 1.00 0.00 H new ATOM 0 HG SER A 35 4.519 -2.719 -11.810 1.00 0.00 H new ATOM 470 N TYR A 36 5.103 -2.275 -7.425 1.00 0.00 N ATOM 471 CA TYR A 36 6.168 -2.740 -6.494 1.00 0.00 C ATOM 472 C TYR A 36 6.169 -1.858 -5.244 1.00 0.00 C ATOM 473 O TYR A 36 5.144 -1.360 -4.823 1.00 0.00 O ATOM 474 CB TYR A 36 7.529 -2.645 -7.187 1.00 0.00 C ATOM 475 CG TYR A 36 8.436 -3.734 -6.667 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.997 -5.064 -6.653 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.716 -3.415 -6.199 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.838 -6.074 -6.171 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.557 -4.425 -5.717 1.00 0.00 C ATOM 480 CZ TYR A 36 10.118 -5.754 -5.702 1.00 0.00 C ATOM 481 OH TYR A 36 10.948 -6.750 -5.227 1.00 0.00 O ATOM 0 H TYR A 36 5.125 -1.280 -7.648 1.00 0.00 H new ATOM 0 HA TYR A 36 5.978 -3.775 -6.210 1.00 0.00 H new ATOM 0 HB2 TYR A 36 7.407 -2.743 -8.266 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.975 -1.667 -7.004 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.009 -5.310 -7.014 1.00 0.00 H new ATOM 0 HD2 TYR A 36 10.055 -2.390 -6.210 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.500 -7.100 -6.161 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.545 -4.179 -5.357 1.00 0.00 H new ATOM 0 HH TYR A 36 11.596 -6.365 -4.601 1.00 0.00 H new ATOM 491 N TYR A 37 7.313 -1.659 -4.645 1.00 0.00 N ATOM 492 CA TYR A 37 7.374 -0.809 -3.424 1.00 0.00 C ATOM 493 C TYR A 37 8.796 -0.833 -2.857 1.00 0.00 C ATOM 494 O TYR A 37 9.639 -0.047 -3.239 1.00 0.00 O ATOM 495 CB TYR A 37 6.395 -1.347 -2.379 1.00 0.00 C ATOM 496 CG TYR A 37 6.570 -0.588 -1.087 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.672 0.809 -1.103 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.632 -1.279 0.129 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.835 1.512 0.096 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.795 -0.576 1.328 1.00 0.00 C ATOM 501 CZ TYR A 37 6.896 0.821 1.311 1.00 0.00 C ATOM 502 OH TYR A 37 7.058 1.515 2.492 1.00 0.00 O ATOM 0 H TYR A 37 8.205 -2.048 -4.949 1.00 0.00 H new ATOM 0 HA TYR A 37 7.103 0.216 -3.679 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.371 -1.244 -2.738 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.570 -2.410 -2.215 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.625 1.343 -2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.554 -2.356 0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.914 2.589 0.083 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.843 -1.110 2.266 1.00 0.00 H new ATOM 0 HH TYR A 37 7.079 0.884 3.242 1.00 0.00 H new ATOM 512 N THR A 38 9.069 -1.729 -1.948 1.00 0.00 N ATOM 513 CA THR A 38 10.437 -1.801 -1.361 1.00 0.00 C ATOM 514 C THR A 38 11.277 -2.806 -2.150 1.00 0.00 C ATOM 515 O THR A 38 10.806 -3.429 -3.080 1.00 0.00 O ATOM 516 CB THR A 38 10.344 -2.251 0.099 1.00 0.00 C ATOM 517 OG1 THR A 38 8.988 -2.225 0.516 1.00 0.00 O ATOM 518 CG2 THR A 38 11.167 -1.309 0.980 1.00 0.00 C ATOM 0 H THR A 38 8.405 -2.414 -1.587 1.00 0.00 H new ATOM 0 HA THR A 38 10.905 -0.818 -1.409 1.00 0.00 H new ATOM 0 HB THR A 38 10.734 -3.265 0.191 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.624 -1.324 0.390 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.100 -1.631 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.209 -1.330 0.661 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.780 -0.294 0.889 1.00 0.00 H new ATOM 526 N ILE A 39 12.520 -2.970 -1.786 1.00 0.00 N ATOM 527 CA ILE A 39 13.387 -3.936 -2.514 1.00 0.00 C ATOM 528 C ILE A 39 12.641 -5.262 -2.677 1.00 0.00 C ATOM 529 O ILE A 39 12.490 -5.770 -3.772 1.00 0.00 O ATOM 530 CB ILE A 39 14.673 -4.168 -1.719 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.557 -2.921 -1.808 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.424 -5.367 -2.299 1.00 0.00 C ATOM 533 CD1 ILE A 39 16.815 -3.127 -0.961 1.00 0.00 C ATOM 0 H ILE A 39 12.971 -2.476 -1.016 1.00 0.00 H new ATOM 0 HA ILE A 39 13.637 -3.534 -3.496 1.00 0.00 H new ATOM 0 HB ILE A 39 14.425 -4.366 -0.676 1.00 0.00 H new ATOM 0 HG12 ILE A 39 15.831 -2.730 -2.845 1.00 0.00 H new ATOM 0 HG13 ILE A 39 15.008 -2.047 -1.457 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.340 -5.531 -1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 39 14.795 -6.255 -2.237 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.673 -5.171 -3.342 1.00 0.00 H new ATOM 0 HD11 ILE A 39 17.445 -2.240 -1.024 1.00 0.00 H new ATOM 0 HD12 ILE A 39 16.531 -3.298 0.077 1.00 0.00 H new ATOM 0 HD13 ILE A 39 17.366 -3.991 -1.333 1.00 0.00 H new ATOM 545 N ILE A 40 12.174 -5.826 -1.598 1.00 0.00 N ATOM 546 CA ILE A 40 11.439 -7.119 -1.690 1.00 0.00 C ATOM 547 C ILE A 40 10.045 -6.959 -1.079 1.00 0.00 C ATOM 548 O ILE A 40 9.189 -7.809 -1.230 1.00 0.00 O ATOM 549 CB ILE A 40 12.219 -8.201 -0.936 1.00 0.00 C ATOM 550 CG1 ILE A 40 11.322 -9.432 -0.718 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.695 -7.648 0.411 1.00 0.00 C ATOM 552 CD1 ILE A 40 10.428 -9.237 0.513 1.00 0.00 C ATOM 0 H ILE A 40 12.269 -5.447 -0.656 1.00 0.00 H new ATOM 0 HA ILE A 40 11.339 -7.411 -2.735 1.00 0.00 H new ATOM 0 HB ILE A 40 13.088 -8.498 -1.524 1.00 0.00 H new ATOM 0 HG12 ILE A 40 10.704 -9.599 -1.600 1.00 0.00 H new ATOM 0 HG13 ILE A 40 11.940 -10.321 -0.588 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.249 -8.419 0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 40 13.342 -6.787 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.833 -7.344 1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.801 -10.118 0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.051 -9.093 1.396 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.796 -8.361 0.368 1.00 0.00 H new ATOM 564 N ALA A 41 9.807 -5.876 -0.389 1.00 0.00 N ATOM 565 CA ALA A 41 8.469 -5.666 0.231 1.00 0.00 C ATOM 566 C ALA A 41 7.484 -5.167 -0.830 1.00 0.00 C ATOM 567 O ALA A 41 7.860 -4.857 -1.943 1.00 0.00 O ATOM 568 CB ALA A 41 8.580 -4.626 1.348 1.00 0.00 C ATOM 0 H ALA A 41 10.482 -5.128 -0.228 1.00 0.00 H new ATOM 0 HA ALA A 41 8.112 -6.609 0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.601 -4.473 1.801 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.279 -4.979 2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.939 -3.684 0.934 1.00 0.00 H new ATOM 574 N ASP A 42 6.227 -5.086 -0.492 1.00 0.00 N ATOM 575 CA ASP A 42 5.218 -4.607 -1.477 1.00 0.00 C ATOM 576 C ASP A 42 4.207 -3.702 -0.773 1.00 0.00 C ATOM 577 O ASP A 42 4.396 -3.308 0.360 1.00 0.00 O ATOM 578 CB ASP A 42 4.490 -5.807 -2.089 1.00 0.00 C ATOM 579 CG ASP A 42 4.312 -6.893 -1.026 1.00 0.00 C ATOM 580 OD1 ASP A 42 5.310 -7.470 -0.626 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.182 -7.129 -0.631 1.00 0.00 O ATOM 0 H ASP A 42 5.855 -5.331 0.425 1.00 0.00 H new ATOM 0 HA ASP A 42 5.720 -4.046 -2.266 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.518 -5.498 -2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.058 -6.199 -2.933 1.00 0.00 H new ATOM 586 N CYS A 43 3.138 -3.368 -1.439 1.00 0.00 N ATOM 587 CA CYS A 43 2.119 -2.485 -0.813 1.00 0.00 C ATOM 588 C CYS A 43 0.731 -2.854 -1.343 1.00 0.00 C ATOM 589 O CYS A 43 0.422 -2.644 -2.498 1.00 0.00 O ATOM 590 CB CYS A 43 2.433 -1.029 -1.160 1.00 0.00 C ATOM 591 SG CYS A 43 3.765 -0.424 -0.090 1.00 0.00 S ATOM 0 H CYS A 43 2.927 -3.669 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 43 2.136 -2.612 0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.728 -0.949 -2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.542 -0.414 -1.033 1.00 0.00 H new ATOM 596 N CYS A 44 -0.104 -3.411 -0.508 1.00 0.00 N ATOM 597 CA CYS A 44 -1.468 -3.800 -0.966 1.00 0.00 C ATOM 598 C CYS A 44 -2.515 -2.934 -0.263 1.00 0.00 C ATOM 599 O CYS A 44 -2.263 -2.358 0.775 1.00 0.00 O ATOM 600 CB CYS A 44 -1.715 -5.271 -0.626 1.00 0.00 C ATOM 601 SG CYS A 44 -0.302 -6.265 -1.174 1.00 0.00 S ATOM 0 H CYS A 44 0.100 -3.613 0.471 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.543 -3.654 -2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.860 -5.387 0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.627 -5.619 -1.110 1.00 0.00 H new ATOM 606 N ARG A 45 -3.691 -2.838 -0.821 1.00 0.00 N ATOM 607 CA ARG A 45 -4.751 -2.009 -0.183 1.00 0.00 C ATOM 608 C ARG A 45 -5.896 -2.912 0.280 1.00 0.00 C ATOM 609 O ARG A 45 -6.671 -3.403 -0.515 1.00 0.00 O ATOM 610 CB ARG A 45 -5.281 -0.991 -1.196 1.00 0.00 C ATOM 611 CG ARG A 45 -6.051 0.106 -0.460 1.00 0.00 C ATOM 612 CD ARG A 45 -7.400 0.331 -1.144 1.00 0.00 C ATOM 613 NE ARG A 45 -7.210 1.191 -2.347 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.197 1.372 -3.180 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.382 1.686 -2.732 1.00 0.00 N ATOM 616 NH2 ARG A 45 -7.999 1.241 -4.463 1.00 0.00 N ATOM 0 H ARG A 45 -3.963 -3.298 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.333 -1.483 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.454 -0.556 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.931 -1.485 -1.918 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.202 -0.178 0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.474 1.031 -0.458 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.837 -0.625 -1.432 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.096 0.804 -0.452 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.309 1.637 -2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.537 1.790 -1.729 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.153 1.827 -3.385 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.073 0.997 -4.814 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.770 1.382 -5.115 1.00 0.00 H new ATOM 630 N LYS A 46 -6.009 -3.132 1.562 1.00 0.00 N ATOM 631 CA LYS A 46 -7.105 -4.002 2.077 1.00 0.00 C ATOM 632 C LYS A 46 -8.411 -3.654 1.361 1.00 0.00 C ATOM 633 O LYS A 46 -9.117 -2.742 1.744 1.00 0.00 O ATOM 634 CB LYS A 46 -7.273 -3.774 3.580 1.00 0.00 C ATOM 635 CG LYS A 46 -7.626 -5.097 4.263 1.00 0.00 C ATOM 636 CD LYS A 46 -7.972 -4.838 5.730 1.00 0.00 C ATOM 637 CE LYS A 46 -9.026 -5.847 6.192 1.00 0.00 C ATOM 638 NZ LYS A 46 -9.180 -5.760 7.671 1.00 0.00 N ATOM 0 H LYS A 46 -5.390 -2.747 2.275 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.856 -5.047 1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.353 -3.369 4.002 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.057 -3.039 3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.470 -5.566 3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.787 -5.790 4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.077 -4.923 6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.348 -3.822 5.852 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.979 -5.643 5.704 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.730 -6.856 5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.896 -6.445 7.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.271 -5.974 8.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.481 -4.800 7.933 1.00 0.00 H new ATOM 652 N LYS A 47 -8.740 -4.373 0.322 1.00 0.00 N ATOM 653 CA LYS A 47 -10.001 -4.083 -0.417 1.00 0.00 C ATOM 654 C LYS A 47 -10.030 -2.606 -0.814 1.00 0.00 C ATOM 655 O LYS A 47 -9.193 -1.825 -0.404 1.00 0.00 O ATOM 656 CB LYS A 47 -11.200 -4.395 0.478 1.00 0.00 C ATOM 657 CG LYS A 47 -10.996 -5.755 1.150 1.00 0.00 C ATOM 658 CD LYS A 47 -11.956 -6.776 0.537 1.00 0.00 C ATOM 659 CE LYS A 47 -12.490 -7.698 1.635 1.00 0.00 C ATOM 660 NZ LYS A 47 -13.763 -8.327 1.179 1.00 0.00 N ATOM 0 H LYS A 47 -8.190 -5.149 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 47 -10.048 -4.701 -1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.315 -3.618 1.234 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -12.116 -4.403 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.965 -6.086 1.021 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -11.172 -5.673 2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.782 -6.264 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.443 -7.361 -0.226 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.754 -8.468 1.868 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.659 -7.131 2.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -14.127 -8.954 1.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -14.464 -7.586 0.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -13.587 -8.881 0.316 1.00 0.00 H new ATOM 674 N LYS A 48 -10.989 -2.213 -1.607 1.00 0.00 N ATOM 675 CA LYS A 48 -11.071 -0.786 -2.028 1.00 0.00 C ATOM 676 C LYS A 48 -11.964 -0.017 -1.053 1.00 0.00 C ATOM 677 O LYS A 48 -12.067 -0.368 0.106 1.00 0.00 O ATOM 678 CB LYS A 48 -11.664 -0.703 -3.437 1.00 0.00 C ATOM 679 CG LYS A 48 -13.090 -1.258 -3.425 1.00 0.00 C ATOM 680 CD LYS A 48 -13.418 -1.852 -4.795 1.00 0.00 C ATOM 681 CE LYS A 48 -14.926 -1.773 -5.038 1.00 0.00 C ATOM 682 NZ LYS A 48 -15.592 -2.953 -4.416 1.00 0.00 N ATOM 0 H LYS A 48 -11.719 -2.819 -1.982 1.00 0.00 H new ATOM 0 HA LYS A 48 -10.072 -0.349 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.668 0.331 -3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -11.048 -1.269 -4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -13.188 -2.021 -2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.798 -0.466 -3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.884 -1.310 -5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.085 -2.889 -4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -15.326 -0.851 -4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.132 -1.748 -6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -16.617 -2.900 -4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.218 -3.826 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -15.406 -2.957 -3.393 1.00 0.00 H new HETATM 696 N NH2 A 49 -12.621 1.027 -1.477 1.00 0.00 N TER 699 NH2 A 49