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+ 157:sc= 0 (180deg=-0.284) USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -0.114 (180deg=-0.357) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.165 USER MOD Single : A 18 THR OG1 : rot -120:sc= -0.832 USER MOD Single : A 20 THR OG1 : rot 157:sc= 0.118 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.117 K(o=-0.12,f=-2.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 149:sc= -0.49 (180deg=-1.98!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.350 -2.785 7.216 1.00 0.00 N ATOM 2 CA ALA A 1 5.000 -1.464 6.989 1.00 0.00 C ATOM 3 C ALA A 1 4.066 -0.569 6.171 1.00 0.00 C ATOM 4 O ALA A 1 4.116 -0.548 4.957 1.00 0.00 O ATOM 5 CB ALA A 1 6.311 -1.664 6.226 1.00 0.00 C ATOM 0 H1 ALA A 1 5.078 -3.502 7.408 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.705 -2.720 8.030 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.812 -3.057 6.369 1.00 0.00 H new ATOM 0 HA ALA A 1 5.207 -0.992 7.950 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.786 -0.697 6.060 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.977 -2.301 6.808 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.105 -2.137 5.266 1.00 0.00 H new ATOM 13 N ALA A 2 3.213 0.170 6.825 1.00 0.00 N ATOM 14 CA ALA A 2 2.277 1.062 6.084 1.00 0.00 C ATOM 15 C ALA A 2 3.039 1.790 4.974 1.00 0.00 C ATOM 16 O ALA A 2 4.126 2.293 5.181 1.00 0.00 O ATOM 17 CB ALA A 2 1.678 2.088 7.049 1.00 0.00 C ATOM 0 H ALA A 2 3.124 0.195 7.841 1.00 0.00 H new ATOM 0 HA ALA A 2 1.477 0.466 5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.993 2.741 6.507 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.136 1.570 7.840 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.478 2.685 7.488 1.00 0.00 H new ATOM 23 N CYS A 3 2.479 1.848 3.797 1.00 0.00 N ATOM 24 CA CYS A 3 3.174 2.542 2.676 1.00 0.00 C ATOM 25 C CYS A 3 2.149 3.304 1.834 1.00 0.00 C ATOM 26 O CYS A 3 2.451 3.789 0.761 1.00 0.00 O ATOM 27 CB CYS A 3 3.884 1.508 1.800 1.00 0.00 C ATOM 28 SG CYS A 3 2.652 0.512 0.919 1.00 0.00 S ATOM 0 H CYS A 3 1.571 1.445 3.563 1.00 0.00 H new ATOM 0 HA CYS A 3 3.906 3.242 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.539 2.008 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.514 0.866 2.415 1.00 0.00 H new ATOM 33 N LYS A 4 0.939 3.414 2.309 1.00 0.00 N ATOM 34 CA LYS A 4 -0.102 4.144 1.531 1.00 0.00 C ATOM 35 C LYS A 4 -0.280 3.475 0.167 1.00 0.00 C ATOM 36 O LYS A 4 0.464 2.588 -0.202 1.00 0.00 O ATOM 37 CB LYS A 4 0.335 5.597 1.334 1.00 0.00 C ATOM 38 CG LYS A 4 -0.710 6.532 1.946 1.00 0.00 C ATOM 39 CD LYS A 4 -0.751 7.841 1.154 1.00 0.00 C ATOM 40 CE LYS A 4 -1.056 7.540 -0.315 1.00 0.00 C ATOM 41 NZ LYS A 4 0.125 7.895 -1.151 1.00 0.00 N ATOM 0 H LYS A 4 0.626 3.031 3.201 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.047 4.119 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.305 5.763 1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.453 5.812 0.272 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.691 6.056 1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.467 6.733 2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.512 8.504 1.566 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.204 8.360 1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.298 6.484 -0.438 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.928 8.107 -0.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.103 7.346 -2.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.100 8.911 -1.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.998 7.677 -0.629 1.00 0.00 H new ATOM 55 N CYS A 5 -1.260 3.893 -0.586 1.00 0.00 N ATOM 56 CA CYS A 5 -1.483 3.279 -1.926 1.00 0.00 C ATOM 57 C CYS A 5 -0.494 3.875 -2.931 1.00 0.00 C ATOM 58 O CYS A 5 0.031 4.953 -2.734 1.00 0.00 O ATOM 59 CB CYS A 5 -2.913 3.564 -2.387 1.00 0.00 C ATOM 60 SG CYS A 5 -3.192 2.794 -4.006 1.00 0.00 S ATOM 0 H CYS A 5 -1.915 4.632 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.331 2.202 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.625 3.174 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.078 4.640 -2.451 1.00 0.00 H new ATOM 65 N ASP A 6 -0.237 3.182 -4.006 1.00 0.00 N ATOM 66 CA ASP A 6 0.717 3.710 -5.022 1.00 0.00 C ATOM 67 C ASP A 6 0.280 5.111 -5.453 1.00 0.00 C ATOM 68 O ASP A 6 1.079 5.913 -5.895 1.00 0.00 O ATOM 69 CB ASP A 6 0.731 2.783 -6.239 1.00 0.00 C ATOM 70 CG ASP A 6 2.066 2.923 -6.974 1.00 0.00 C ATOM 71 OD1 ASP A 6 3.084 2.992 -6.305 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.047 2.960 -8.193 1.00 0.00 O ATOM 0 H ASP A 6 -0.646 2.274 -4.225 1.00 0.00 H new ATOM 0 HA ASP A 6 1.717 3.758 -4.591 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.584 1.750 -5.924 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.092 3.032 -6.908 1.00 0.00 H new ATOM 77 N ASP A 7 -0.984 5.413 -5.329 1.00 0.00 N ATOM 78 CA ASP A 7 -1.470 6.763 -5.733 1.00 0.00 C ATOM 79 C ASP A 7 -2.875 6.990 -5.171 1.00 0.00 C ATOM 80 O ASP A 7 -3.846 7.029 -5.901 1.00 0.00 O ATOM 81 CB ASP A 7 -1.510 6.855 -7.260 1.00 0.00 C ATOM 82 CG ASP A 7 -2.273 5.655 -7.824 1.00 0.00 C ATOM 83 OD1 ASP A 7 -2.812 4.896 -7.035 1.00 0.00 O ATOM 84 OD2 ASP A 7 -2.306 5.515 -9.036 1.00 0.00 O ATOM 0 H ASP A 7 -1.700 4.784 -4.966 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.795 7.524 -5.341 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.993 7.783 -7.566 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.496 6.876 -7.660 1.00 0.00 H new ATOM 89 N GLU A 8 -2.992 7.140 -3.880 1.00 0.00 N ATOM 90 CA GLU A 8 -4.335 7.365 -3.275 1.00 0.00 C ATOM 91 C GLU A 8 -4.652 8.862 -3.276 1.00 0.00 C ATOM 92 O GLU A 8 -5.758 9.273 -2.985 1.00 0.00 O ATOM 93 CB GLU A 8 -4.340 6.844 -1.836 1.00 0.00 C ATOM 94 CG GLU A 8 -5.227 5.601 -1.746 1.00 0.00 C ATOM 95 CD GLU A 8 -6.482 5.926 -0.934 1.00 0.00 C ATOM 96 OE1 GLU A 8 -6.975 7.035 -1.061 1.00 0.00 O ATOM 97 OE2 GLU A 8 -6.929 5.061 -0.199 1.00 0.00 O ATOM 0 H GLU A 8 -2.216 7.116 -3.218 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.088 6.834 -3.857 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.325 6.603 -1.522 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.708 7.616 -1.160 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.504 5.266 -2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.679 4.784 -1.277 1.00 0.00 H new ATOM 104 N GLY A 9 -3.690 9.682 -3.602 1.00 0.00 N ATOM 105 CA GLY A 9 -3.937 11.151 -3.622 1.00 0.00 C ATOM 106 C GLY A 9 -2.599 11.895 -3.637 1.00 0.00 C ATOM 107 O GLY A 9 -1.551 11.281 -3.664 1.00 0.00 O ATOM 0 H GLY A 9 -2.744 9.398 -3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.524 11.420 -4.500 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.518 11.444 -2.748 1.00 0.00 H new ATOM 111 N PRO A 10 -2.678 13.201 -3.619 1.00 0.00 N ATOM 112 CA PRO A 10 -1.475 14.076 -3.631 1.00 0.00 C ATOM 113 C PRO A 10 -0.873 14.184 -2.225 1.00 0.00 C ATOM 114 O PRO A 10 -0.041 13.389 -1.835 1.00 0.00 O ATOM 115 CB PRO A 10 -2.052 15.411 -4.091 1.00 0.00 C ATOM 116 CG PRO A 10 -3.544 15.402 -3.747 1.00 0.00 C ATOM 117 CD PRO A 10 -3.975 13.937 -3.587 1.00 0.00 C ATOM 0 HA PRO A 10 -0.667 13.712 -4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -1.548 16.240 -3.594 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.905 15.545 -5.163 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.728 15.958 -2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -4.121 15.887 -4.534 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.509 13.773 -2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.638 13.621 -4.392 1.00 0.00 H new ATOM 125 N ASP A 11 -1.287 15.161 -1.462 1.00 0.00 N ATOM 126 CA ASP A 11 -0.737 15.316 -0.085 1.00 0.00 C ATOM 127 C ASP A 11 0.778 15.105 -0.111 1.00 0.00 C ATOM 128 O ASP A 11 1.421 15.283 -1.127 1.00 0.00 O ATOM 129 CB ASP A 11 -1.379 14.280 0.841 1.00 0.00 C ATOM 130 CG ASP A 11 -2.902 14.355 0.714 1.00 0.00 C ATOM 131 OD1 ASP A 11 -3.394 15.405 0.335 1.00 0.00 O ATOM 132 OD2 ASP A 11 -3.550 13.361 0.998 1.00 0.00 O ATOM 0 H ASP A 11 -1.981 15.857 -1.733 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.957 16.319 0.281 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.031 13.280 0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.080 14.464 1.873 1.00 0.00 H new ATOM 137 N ILE A 12 1.352 14.727 0.997 1.00 0.00 N ATOM 138 CA ILE A 12 2.824 14.503 1.037 1.00 0.00 C ATOM 139 C ILE A 12 3.265 14.270 2.483 1.00 0.00 C ATOM 140 O ILE A 12 3.926 13.298 2.792 1.00 0.00 O ATOM 141 CB ILE A 12 3.543 15.732 0.474 1.00 0.00 C ATOM 142 CG1 ILE A 12 5.038 15.634 0.783 1.00 0.00 C ATOM 143 CG2 ILE A 12 2.972 16.998 1.117 1.00 0.00 C ATOM 144 CD1 ILE A 12 5.840 15.818 -0.507 1.00 0.00 C ATOM 0 H ILE A 12 0.864 14.563 1.878 1.00 0.00 H new ATOM 0 HA ILE A 12 3.075 13.629 0.436 1.00 0.00 H new ATOM 0 HB ILE A 12 3.396 15.775 -0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.320 16.395 1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.265 14.666 1.230 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.484 17.873 0.716 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.907 17.069 0.897 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.118 16.955 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.905 15.748 -0.286 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.565 15.041 -1.220 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.622 16.796 -0.935 1.00 0.00 H new ATOM 156 N ARG A 13 2.902 15.152 3.374 1.00 0.00 N ATOM 157 CA ARG A 13 3.297 14.979 4.799 1.00 0.00 C ATOM 158 C ARG A 13 2.217 14.182 5.533 1.00 0.00 C ATOM 159 O ARG A 13 2.444 13.645 6.598 1.00 0.00 O ATOM 160 CB ARG A 13 3.454 16.352 5.456 1.00 0.00 C ATOM 161 CG ARG A 13 2.118 17.096 5.409 1.00 0.00 C ATOM 162 CD ARG A 13 1.937 17.902 6.697 1.00 0.00 C ATOM 163 NE ARG A 13 1.139 19.127 6.409 1.00 0.00 N ATOM 164 CZ ARG A 13 0.101 19.418 7.145 1.00 0.00 C ATOM 165 NH1 ARG A 13 0.118 19.165 8.425 1.00 0.00 N ATOM 166 NH2 ARG A 13 -0.953 19.961 6.602 1.00 0.00 N ATOM 0 H ARG A 13 2.348 15.985 3.175 1.00 0.00 H new ATOM 0 HA ARG A 13 4.244 14.442 4.851 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.782 16.237 6.489 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.222 16.928 4.940 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.090 17.760 4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.299 16.387 5.293 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.433 17.296 7.450 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.909 18.176 7.106 1.00 0.00 H new ATOM 0 HE ARG A 13 1.404 19.738 5.637 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.942 18.740 8.850 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.693 19.392 9.001 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.967 20.159 5.601 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.764 20.188 7.178 1.00 0.00 H new ATOM 180 N THR A 14 1.041 14.104 4.971 1.00 0.00 N ATOM 181 CA THR A 14 -0.053 13.345 5.638 1.00 0.00 C ATOM 182 C THR A 14 -0.506 12.197 4.733 1.00 0.00 C ATOM 183 O THR A 14 -0.032 12.041 3.626 1.00 0.00 O ATOM 184 CB THR A 14 -1.234 14.281 5.904 1.00 0.00 C ATOM 185 OG1 THR A 14 -2.242 13.578 6.618 1.00 0.00 O ATOM 186 CG2 THR A 14 -1.801 14.781 4.575 1.00 0.00 C ATOM 0 H THR A 14 0.792 14.533 4.080 1.00 0.00 H new ATOM 0 HA THR A 14 0.311 12.940 6.582 1.00 0.00 H new ATOM 0 HB THR A 14 -0.897 15.133 6.495 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.998 14.177 6.791 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.642 15.448 4.766 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.027 15.321 4.029 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.139 13.932 3.981 1.00 0.00 H new ATOM 194 N ALA A 15 -1.423 11.393 5.198 1.00 0.00 N ATOM 195 CA ALA A 15 -1.909 10.255 4.368 1.00 0.00 C ATOM 196 C ALA A 15 -2.720 9.296 5.246 1.00 0.00 C ATOM 197 O ALA A 15 -2.431 9.137 6.415 1.00 0.00 O ATOM 198 CB ALA A 15 -0.713 9.511 3.770 1.00 0.00 C ATOM 0 H ALA A 15 -1.857 11.475 6.118 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.539 10.634 3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.069 8.679 3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.135 10.193 3.147 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.082 9.130 4.574 1.00 0.00 H new ATOM 204 N PRO A 16 -3.715 8.687 4.652 1.00 0.00 N ATOM 205 CA PRO A 16 -4.604 7.726 5.360 1.00 0.00 C ATOM 206 C PRO A 16 -3.966 6.341 5.432 1.00 0.00 C ATOM 207 O PRO A 16 -4.619 5.361 5.732 1.00 0.00 O ATOM 208 CB PRO A 16 -5.840 7.714 4.470 1.00 0.00 C ATOM 209 CG PRO A 16 -5.396 8.152 3.071 1.00 0.00 C ATOM 210 CD PRO A 16 -4.060 8.896 3.217 1.00 0.00 C ATOM 0 HA PRO A 16 -4.812 8.001 6.394 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.282 6.718 4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.602 8.389 4.861 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.283 7.287 2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.146 8.799 2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.296 8.488 2.555 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.159 9.954 2.976 1.00 0.00 H new ATOM 218 N LEU A 17 -2.698 6.253 5.164 1.00 0.00 N ATOM 219 CA LEU A 17 -2.017 4.936 5.218 1.00 0.00 C ATOM 220 C LEU A 17 -2.894 3.874 4.552 1.00 0.00 C ATOM 221 O LEU A 17 -3.250 2.881 5.156 1.00 0.00 O ATOM 222 CB LEU A 17 -1.765 4.550 6.677 1.00 0.00 C ATOM 223 CG LEU A 17 -0.307 4.838 7.036 1.00 0.00 C ATOM 224 CD1 LEU A 17 -0.068 6.349 7.028 1.00 0.00 C ATOM 225 CD2 LEU A 17 -0.007 4.282 8.430 1.00 0.00 C ATOM 0 H LEU A 17 -2.101 7.040 4.909 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.066 5.000 4.690 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.430 5.112 7.333 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.986 3.493 6.828 1.00 0.00 H new ATOM 0 HG LEU A 17 0.348 4.363 6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.971 6.554 7.284 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.283 6.746 6.036 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.722 6.825 7.759 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.032 4.487 8.687 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.662 4.757 9.160 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.177 3.205 8.437 1.00 0.00 H new ATOM 237 N THR A 18 -3.244 4.072 3.311 1.00 0.00 N ATOM 238 CA THR A 18 -4.096 3.072 2.609 1.00 0.00 C ATOM 239 C THR A 18 -3.204 2.024 1.939 1.00 0.00 C ATOM 240 O THR A 18 -3.598 1.376 0.990 1.00 0.00 O ATOM 241 CB THR A 18 -4.942 3.778 1.548 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.170 4.798 0.931 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.177 4.396 2.206 1.00 0.00 C ATOM 0 H THR A 18 -2.977 4.883 2.753 1.00 0.00 H new ATOM 0 HA THR A 18 -4.752 2.583 3.329 1.00 0.00 H new ATOM 0 HB THR A 18 -5.258 3.056 0.795 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.605 5.666 1.068 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.779 4.899 1.449 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.769 3.612 2.678 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.864 5.118 2.960 1.00 0.00 H new ATOM 251 N GLY A 19 -2.005 1.853 2.425 1.00 0.00 N ATOM 252 CA GLY A 19 -1.090 0.847 1.815 1.00 0.00 C ATOM 253 C GLY A 19 -0.547 -0.078 2.905 1.00 0.00 C ATOM 254 O GLY A 19 -0.259 0.346 4.006 1.00 0.00 O ATOM 0 H GLY A 19 -1.620 2.366 3.218 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.622 0.266 1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.267 1.350 1.307 1.00 0.00 H new ATOM 258 N THR A 20 -0.405 -1.341 2.608 1.00 0.00 N ATOM 259 CA THR A 20 0.119 -2.292 3.628 1.00 0.00 C ATOM 260 C THR A 20 1.238 -3.135 3.012 1.00 0.00 C ATOM 261 O THR A 20 1.107 -3.655 1.921 1.00 0.00 O ATOM 262 CB THR A 20 -1.011 -3.211 4.098 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.141 -2.426 4.451 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.546 -4.015 5.313 1.00 0.00 C ATOM 0 H THR A 20 -0.629 -1.755 1.703 1.00 0.00 H new ATOM 0 HA THR A 20 0.510 -1.733 4.478 1.00 0.00 H new ATOM 0 HB THR A 20 -1.281 -3.896 3.294 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.952 -2.973 4.387 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.352 -4.669 5.647 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.321 -4.617 5.041 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.275 -3.333 6.119 1.00 0.00 H new ATOM 272 N VAL A 21 2.337 -3.274 3.701 1.00 0.00 N ATOM 273 CA VAL A 21 3.462 -4.083 3.153 1.00 0.00 C ATOM 274 C VAL A 21 3.492 -5.448 3.845 1.00 0.00 C ATOM 275 O VAL A 21 3.672 -5.543 5.042 1.00 0.00 O ATOM 276 CB VAL A 21 4.783 -3.354 3.404 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.951 -4.268 3.027 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.834 -2.086 2.550 1.00 0.00 C ATOM 0 H VAL A 21 2.505 -2.863 4.619 1.00 0.00 H new ATOM 0 HA VAL A 21 3.322 -4.222 2.081 1.00 0.00 H new ATOM 0 HB VAL A 21 4.856 -3.087 4.458 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.892 -3.748 3.206 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.915 -5.173 3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.879 -4.535 1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.775 -1.565 2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.761 -2.354 1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.002 -1.434 2.817 1.00 0.00 H new ATOM 288 N ASP A 22 3.318 -6.505 3.100 1.00 0.00 N ATOM 289 CA ASP A 22 3.337 -7.862 3.715 1.00 0.00 C ATOM 290 C ASP A 22 4.564 -8.630 3.220 1.00 0.00 C ATOM 291 O ASP A 22 4.718 -8.879 2.041 1.00 0.00 O ATOM 292 CB ASP A 22 2.067 -8.619 3.318 1.00 0.00 C ATOM 293 CG ASP A 22 1.852 -9.792 4.276 1.00 0.00 C ATOM 294 OD1 ASP A 22 2.195 -9.654 5.438 1.00 0.00 O ATOM 295 OD2 ASP A 22 1.347 -10.810 3.830 1.00 0.00 O ATOM 0 H ASP A 22 3.163 -6.487 2.092 1.00 0.00 H new ATOM 0 HA ASP A 22 3.381 -7.769 4.800 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.207 -7.949 3.347 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.153 -8.983 2.294 1.00 0.00 H new ATOM 300 N LEU A 23 5.439 -9.007 4.112 1.00 0.00 N ATOM 301 CA LEU A 23 6.655 -9.759 3.690 1.00 0.00 C ATOM 302 C LEU A 23 6.241 -11.105 3.094 1.00 0.00 C ATOM 303 O LEU A 23 5.890 -12.027 3.803 1.00 0.00 O ATOM 304 CB LEU A 23 7.555 -9.994 4.905 1.00 0.00 C ATOM 305 CG LEU A 23 8.853 -9.202 4.741 1.00 0.00 C ATOM 306 CD1 LEU A 23 9.480 -9.524 3.383 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.549 -7.705 4.819 1.00 0.00 C ATOM 0 H LEU A 23 5.365 -8.827 5.113 1.00 0.00 H new ATOM 0 HA LEU A 23 7.198 -9.182 2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.042 -9.686 5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.776 -11.057 5.007 1.00 0.00 H new ATOM 0 HG LEU A 23 9.548 -9.475 5.535 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.405 -8.959 3.266 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.696 -10.591 3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.786 -9.251 2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.473 -7.139 4.702 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.854 -7.433 4.024 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.102 -7.474 5.786 1.00 0.00 H new ATOM 319 N GLY A 24 6.279 -11.226 1.795 1.00 0.00 N ATOM 320 CA GLY A 24 5.887 -12.514 1.155 1.00 0.00 C ATOM 321 C GLY A 24 5.159 -12.231 -0.160 1.00 0.00 C ATOM 322 O GLY A 24 5.764 -12.145 -1.210 1.00 0.00 O ATOM 0 H GLY A 24 6.564 -10.489 1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.771 -13.124 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.242 -13.083 1.824 1.00 0.00 H new ATOM 326 N SER A 25 3.863 -12.085 -0.111 1.00 0.00 N ATOM 327 CA SER A 25 3.097 -11.808 -1.359 1.00 0.00 C ATOM 328 C SER A 25 1.658 -11.431 -1.000 1.00 0.00 C ATOM 329 O SER A 25 1.164 -11.766 0.058 1.00 0.00 O ATOM 330 CB SER A 25 3.092 -13.056 -2.242 1.00 0.00 C ATOM 331 OG SER A 25 3.106 -12.664 -3.608 1.00 0.00 O ATOM 0 H SER A 25 3.302 -12.146 0.739 1.00 0.00 H new ATOM 0 HA SER A 25 3.565 -10.984 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.961 -13.676 -2.021 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.209 -13.659 -2.034 1.00 0.00 H new ATOM 0 HG SER A 25 3.105 -13.462 -4.177 1.00 0.00 H new ATOM 337 N CYS A 26 0.982 -10.736 -1.874 1.00 0.00 N ATOM 338 CA CYS A 26 -0.424 -10.338 -1.582 1.00 0.00 C ATOM 339 C CYS A 26 -1.284 -11.592 -1.410 1.00 0.00 C ATOM 340 O CYS A 26 -0.909 -12.674 -1.818 1.00 0.00 O ATOM 341 CB CYS A 26 -0.969 -9.502 -2.741 1.00 0.00 C ATOM 342 SG CYS A 26 -0.256 -7.837 -2.673 1.00 0.00 S ATOM 0 H CYS A 26 1.342 -10.427 -2.777 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.451 -9.749 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.724 -9.976 -3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.056 -9.446 -2.684 1.00 0.00 H new ATOM 347 N ASN A 27 -2.434 -11.457 -0.809 1.00 0.00 N ATOM 348 CA ASN A 27 -3.316 -12.641 -0.612 1.00 0.00 C ATOM 349 C ASN A 27 -4.766 -12.253 -0.910 1.00 0.00 C ATOM 350 O ASN A 27 -5.080 -11.097 -1.112 1.00 0.00 O ATOM 351 CB ASN A 27 -3.205 -13.125 0.836 1.00 0.00 C ATOM 352 CG ASN A 27 -2.083 -14.158 0.944 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.952 -13.883 0.595 1.00 0.00 O ATOM 354 ND2 ASN A 27 -2.349 -15.345 1.417 1.00 0.00 N ATOM 0 H ASN A 27 -2.801 -10.577 -0.446 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.008 -13.439 -1.287 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.003 -12.283 1.498 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.150 -13.564 1.157 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.608 -16.041 1.494 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.298 -15.576 1.710 1.00 0.00 H new ATOM 361 N ALA A 28 -5.653 -13.210 -0.938 1.00 0.00 N ATOM 362 CA ALA A 28 -7.081 -12.894 -1.223 1.00 0.00 C ATOM 363 C ALA A 28 -7.586 -11.863 -0.212 1.00 0.00 C ATOM 364 O ALA A 28 -6.999 -11.664 0.833 1.00 0.00 O ATOM 365 CB ALA A 28 -7.918 -14.170 -1.112 1.00 0.00 C ATOM 0 H ALA A 28 -5.450 -14.196 -0.776 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.169 -12.488 -2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.963 -13.939 -1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.558 -14.905 -1.832 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.830 -14.576 -0.104 1.00 0.00 H new ATOM 371 N GLY A 29 -8.672 -11.205 -0.514 1.00 0.00 N ATOM 372 CA GLY A 29 -9.214 -10.187 0.431 1.00 0.00 C ATOM 373 C GLY A 29 -8.370 -8.914 0.352 1.00 0.00 C ATOM 374 O GLY A 29 -8.524 -8.006 1.144 1.00 0.00 O ATOM 0 H GLY A 29 -9.207 -11.328 -1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.252 -9.963 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.205 -10.579 1.448 1.00 0.00 H new ATOM 378 N TRP A 30 -7.479 -8.839 -0.599 1.00 0.00 N ATOM 379 CA TRP A 30 -6.627 -7.624 -0.727 1.00 0.00 C ATOM 380 C TRP A 30 -6.665 -7.126 -2.173 1.00 0.00 C ATOM 381 O TRP A 30 -7.180 -7.785 -3.054 1.00 0.00 O ATOM 382 CB TRP A 30 -5.185 -7.967 -0.345 1.00 0.00 C ATOM 383 CG TRP A 30 -5.068 -8.043 1.144 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.457 -9.095 1.900 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.532 -7.051 2.067 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.195 -8.811 3.229 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.625 -7.563 3.382 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.980 -5.769 1.892 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.186 -6.830 4.486 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.537 -5.028 3.000 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.640 -5.558 4.294 1.00 0.00 C ATOM 0 H TRP A 30 -7.305 -9.567 -1.292 1.00 0.00 H new ATOM 0 HA TRP A 30 -7.003 -6.846 -0.063 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.896 -8.918 -0.792 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.504 -7.211 -0.736 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.900 -10.007 1.528 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.398 -9.446 4.001 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.896 -5.352 0.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.268 -7.243 5.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.115 -4.045 2.854 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.298 -4.983 5.142 1.00 0.00 H new ATOM 402 N GLU A 31 -6.122 -5.966 -2.425 1.00 0.00 N ATOM 403 CA GLU A 31 -6.126 -5.427 -3.814 1.00 0.00 C ATOM 404 C GLU A 31 -4.805 -4.702 -4.080 1.00 0.00 C ATOM 405 O GLU A 31 -4.583 -3.606 -3.606 1.00 0.00 O ATOM 406 CB GLU A 31 -7.288 -4.445 -3.978 1.00 0.00 C ATOM 407 CG GLU A 31 -8.609 -5.215 -4.000 1.00 0.00 C ATOM 408 CD GLU A 31 -8.855 -5.769 -5.404 1.00 0.00 C ATOM 409 OE1 GLU A 31 -8.389 -5.156 -6.351 1.00 0.00 O ATOM 410 OE2 GLU A 31 -9.504 -6.796 -5.510 1.00 0.00 O ATOM 0 H GLU A 31 -5.676 -5.369 -1.729 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.242 -6.247 -4.523 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.288 -3.726 -3.159 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.171 -3.877 -4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.579 -6.030 -3.276 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.429 -4.559 -3.708 1.00 0.00 H new ATOM 417 N LYS A 32 -3.927 -5.307 -4.835 1.00 0.00 N ATOM 418 CA LYS A 32 -2.619 -4.656 -5.132 1.00 0.00 C ATOM 419 C LYS A 32 -2.839 -3.171 -5.425 1.00 0.00 C ATOM 420 O LYS A 32 -3.540 -2.807 -6.348 1.00 0.00 O ATOM 421 CB LYS A 32 -1.982 -5.326 -6.352 1.00 0.00 C ATOM 422 CG LYS A 32 -0.462 -5.357 -6.181 1.00 0.00 C ATOM 423 CD LYS A 32 0.056 -6.768 -6.467 1.00 0.00 C ATOM 424 CE LYS A 32 1.238 -6.692 -7.436 1.00 0.00 C ATOM 425 NZ LYS A 32 0.744 -6.842 -8.834 1.00 0.00 N ATOM 0 H LYS A 32 -4.060 -6.225 -5.259 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.959 -4.761 -4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.367 -6.340 -6.466 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.246 -4.781 -7.259 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.005 -4.642 -6.859 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.193 -5.058 -5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.364 -7.249 -5.538 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.739 -7.379 -6.894 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.755 -5.739 -7.322 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.960 -7.476 -7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.547 -6.790 -9.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.269 -7.762 -8.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.071 -6.079 -9.048 1.00 0.00 H new ATOM 439 N CYS A 33 -2.248 -2.310 -4.643 1.00 0.00 N ATOM 440 CA CYS A 33 -2.425 -0.849 -4.876 1.00 0.00 C ATOM 441 C CYS A 33 -1.206 -0.301 -5.619 1.00 0.00 C ATOM 442 O CYS A 33 -1.239 0.778 -6.176 1.00 0.00 O ATOM 443 CB CYS A 33 -2.567 -0.132 -3.532 1.00 0.00 C ATOM 444 SG CYS A 33 -3.993 0.982 -3.590 1.00 0.00 S ATOM 0 H CYS A 33 -1.651 -2.555 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.321 -0.682 -5.474 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.693 -0.860 -2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.661 0.431 -3.311 1.00 0.00 H new ATOM 449 N ALA A 34 -0.129 -1.038 -5.632 1.00 0.00 N ATOM 450 CA ALA A 34 1.092 -0.561 -6.338 1.00 0.00 C ATOM 451 C ALA A 34 1.748 -1.734 -7.067 1.00 0.00 C ATOM 452 O ALA A 34 2.035 -2.758 -6.481 1.00 0.00 O ATOM 453 CB ALA A 34 2.076 0.017 -5.319 1.00 0.00 C ATOM 0 H ALA A 34 -0.043 -1.950 -5.184 1.00 0.00 H new ATOM 0 HA ALA A 34 0.818 0.210 -7.058 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.970 0.367 -5.835 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.609 0.852 -4.796 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.350 -0.755 -4.600 1.00 0.00 H new ATOM 459 N SER A 35 1.990 -1.593 -8.342 1.00 0.00 N ATOM 460 CA SER A 35 2.631 -2.703 -9.103 1.00 0.00 C ATOM 461 C SER A 35 3.795 -3.266 -8.285 1.00 0.00 C ATOM 462 O SER A 35 4.161 -4.417 -8.416 1.00 0.00 O ATOM 463 CB SER A 35 3.155 -2.171 -10.437 1.00 0.00 C ATOM 464 OG SER A 35 3.996 -1.050 -10.199 1.00 0.00 O ATOM 0 H SER A 35 1.772 -0.760 -8.888 1.00 0.00 H new ATOM 0 HA SER A 35 1.900 -3.490 -9.290 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.709 -2.951 -10.960 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.322 -1.885 -11.080 1.00 0.00 H new ATOM 0 HG SER A 35 4.335 -0.708 -11.053 1.00 0.00 H new ATOM 470 N TYR A 36 4.376 -2.461 -7.439 1.00 0.00 N ATOM 471 CA TYR A 36 5.513 -2.943 -6.607 1.00 0.00 C ATOM 472 C TYR A 36 5.603 -2.095 -5.335 1.00 0.00 C ATOM 473 O TYR A 36 4.604 -1.657 -4.800 1.00 0.00 O ATOM 474 CB TYR A 36 6.815 -2.820 -7.401 1.00 0.00 C ATOM 475 CG TYR A 36 7.790 -3.874 -6.934 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.366 -5.198 -6.772 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.119 -3.527 -6.662 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.270 -6.175 -6.338 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.023 -4.504 -6.228 1.00 0.00 C ATOM 480 CZ TYR A 36 9.599 -5.828 -6.066 1.00 0.00 C ATOM 481 OH TYR A 36 10.490 -6.791 -5.639 1.00 0.00 O ATOM 0 H TYR A 36 4.111 -1.488 -7.288 1.00 0.00 H new ATOM 0 HA TYR A 36 5.354 -3.987 -6.338 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.617 -2.939 -8.466 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.244 -1.827 -7.266 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.341 -5.466 -6.982 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.447 -2.506 -6.787 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.942 -7.196 -6.213 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.048 -4.236 -6.018 1.00 0.00 H new ATOM 0 HH TYR A 36 11.370 -6.383 -5.497 1.00 0.00 H new ATOM 491 N TYR A 37 6.790 -1.861 -4.844 1.00 0.00 N ATOM 492 CA TYR A 37 6.935 -1.042 -3.608 1.00 0.00 C ATOM 493 C TYR A 37 8.421 -0.871 -3.287 1.00 0.00 C ATOM 494 O TYR A 37 9.064 0.048 -3.754 1.00 0.00 O ATOM 495 CB TYR A 37 6.238 -1.751 -2.446 1.00 0.00 C ATOM 496 CG TYR A 37 6.530 -1.020 -1.159 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.479 0.378 -1.121 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.851 -1.741 -0.003 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.749 1.055 0.074 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.121 -1.065 1.192 1.00 0.00 C ATOM 501 CZ TYR A 37 7.070 0.334 1.231 1.00 0.00 C ATOM 502 OH TYR A 37 7.336 1.001 2.409 1.00 0.00 O ATOM 0 H TYR A 37 7.664 -2.201 -5.245 1.00 0.00 H new ATOM 0 HA TYR A 37 6.481 -0.063 -3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.163 -1.786 -2.620 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.583 -2.783 -2.377 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.231 0.934 -2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.890 -2.820 -0.033 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.710 2.134 0.104 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.369 -1.622 2.084 1.00 0.00 H new ATOM 0 HH TYR A 37 7.540 0.351 3.114 1.00 0.00 H new ATOM 512 N THR A 38 8.972 -1.751 -2.498 1.00 0.00 N ATOM 513 CA THR A 38 10.416 -1.640 -2.154 1.00 0.00 C ATOM 514 C THR A 38 11.191 -2.745 -2.874 1.00 0.00 C ATOM 515 O THR A 38 10.622 -3.555 -3.579 1.00 0.00 O ATOM 516 CB THR A 38 10.595 -1.790 -0.641 1.00 0.00 C ATOM 517 OG1 THR A 38 11.974 -1.684 -0.315 1.00 0.00 O ATOM 518 CG2 THR A 38 10.067 -3.154 -0.195 1.00 0.00 C ATOM 0 H THR A 38 8.484 -2.542 -2.077 1.00 0.00 H new ATOM 0 HA THR A 38 10.793 -0.666 -2.466 1.00 0.00 H new ATOM 0 HB THR A 38 10.039 -1.004 -0.130 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.089 -1.778 0.654 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.195 -3.259 0.882 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.009 -3.234 -0.444 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.620 -3.943 -0.705 1.00 0.00 H new ATOM 526 N ILE A 39 12.483 -2.784 -2.708 1.00 0.00 N ATOM 527 CA ILE A 39 13.288 -3.836 -3.390 1.00 0.00 C ATOM 528 C ILE A 39 13.095 -5.176 -2.676 1.00 0.00 C ATOM 529 O ILE A 39 13.501 -6.212 -3.165 1.00 0.00 O ATOM 530 CB ILE A 39 14.767 -3.449 -3.353 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.013 -2.286 -4.317 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.619 -4.648 -3.774 1.00 0.00 C ATOM 533 CD1 ILE A 39 14.786 -0.961 -3.588 1.00 0.00 C ATOM 0 H ILE A 39 13.016 -2.134 -2.130 1.00 0.00 H new ATOM 0 HA ILE A 39 12.960 -3.927 -4.425 1.00 0.00 H new ATOM 0 HB ILE A 39 15.039 -3.148 -2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 39 16.031 -2.330 -4.704 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.343 -2.362 -5.173 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.673 -4.372 -3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.444 -5.477 -3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.348 -4.950 -4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 39 14.961 -0.133 -4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 39 13.760 -0.918 -3.222 1.00 0.00 H new ATOM 0 HD13 ILE A 39 15.475 -0.886 -2.746 1.00 0.00 H new ATOM 545 N ILE A 40 12.484 -5.168 -1.524 1.00 0.00 N ATOM 546 CA ILE A 40 12.276 -6.447 -0.788 1.00 0.00 C ATOM 547 C ILE A 40 10.865 -6.480 -0.198 1.00 0.00 C ATOM 548 O ILE A 40 10.643 -7.015 0.871 1.00 0.00 O ATOM 549 CB ILE A 40 13.302 -6.556 0.341 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.277 -7.975 0.916 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.957 -5.555 1.445 1.00 0.00 C ATOM 552 CD1 ILE A 40 14.459 -8.161 1.869 1.00 0.00 C ATOM 0 H ILE A 40 12.121 -4.335 -1.061 1.00 0.00 H new ATOM 0 HA ILE A 40 12.398 -7.283 -1.476 1.00 0.00 H new ATOM 0 HB ILE A 40 14.296 -6.337 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 40 12.340 -8.148 1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.328 -8.706 0.109 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.689 -5.634 2.249 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.973 -4.544 1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.963 -5.773 1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 40 14.441 -9.171 2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 40 15.392 -8.006 1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 40 14.388 -7.439 2.682 1.00 0.00 H new ATOM 564 N ALA A 41 9.906 -5.917 -0.882 1.00 0.00 N ATOM 565 CA ALA A 41 8.514 -5.927 -0.348 1.00 0.00 C ATOM 566 C ALA A 41 7.564 -5.275 -1.356 1.00 0.00 C ATOM 567 O ALA A 41 7.980 -4.559 -2.245 1.00 0.00 O ATOM 568 CB ALA A 41 8.468 -5.149 0.968 1.00 0.00 C ATOM 0 H ALA A 41 10.025 -5.453 -1.783 1.00 0.00 H new ATOM 0 HA ALA A 41 8.204 -6.958 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.451 -5.156 1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.138 -5.616 1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.783 -4.120 0.794 1.00 0.00 H new ATOM 574 N ASP A 42 6.289 -5.517 -1.217 1.00 0.00 N ATOM 575 CA ASP A 42 5.303 -4.913 -2.158 1.00 0.00 C ATOM 576 C ASP A 42 4.382 -3.969 -1.384 1.00 0.00 C ATOM 577 O ASP A 42 4.761 -3.405 -0.377 1.00 0.00 O ATOM 578 CB ASP A 42 4.469 -6.022 -2.804 1.00 0.00 C ATOM 579 CG ASP A 42 4.395 -5.792 -4.314 1.00 0.00 C ATOM 580 OD1 ASP A 42 5.404 -5.983 -4.973 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.331 -5.429 -4.787 1.00 0.00 O ATOM 0 H ASP A 42 5.887 -6.109 -0.490 1.00 0.00 H new ATOM 0 HA ASP A 42 5.830 -4.357 -2.934 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.914 -6.995 -2.595 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.466 -6.032 -2.378 1.00 0.00 H new ATOM 586 N CYS A 43 3.175 -3.791 -1.844 1.00 0.00 N ATOM 587 CA CYS A 43 2.234 -2.884 -1.132 1.00 0.00 C ATOM 588 C CYS A 43 0.809 -3.151 -1.618 1.00 0.00 C ATOM 589 O CYS A 43 0.392 -2.665 -2.651 1.00 0.00 O ATOM 590 CB CYS A 43 2.615 -1.430 -1.419 1.00 0.00 C ATOM 591 SG CYS A 43 3.740 -0.835 -0.129 1.00 0.00 S ATOM 0 H CYS A 43 2.800 -4.235 -2.682 1.00 0.00 H new ATOM 0 HA CYS A 43 2.289 -3.065 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.092 -1.354 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.720 -0.808 -1.452 1.00 0.00 H new ATOM 596 N CYS A 44 0.060 -3.927 -0.883 1.00 0.00 N ATOM 597 CA CYS A 44 -1.336 -4.233 -1.303 1.00 0.00 C ATOM 598 C CYS A 44 -2.314 -3.349 -0.526 1.00 0.00 C ATOM 599 O CYS A 44 -1.945 -2.674 0.413 1.00 0.00 O ATOM 600 CB CYS A 44 -1.642 -5.703 -1.012 1.00 0.00 C ATOM 601 SG CYS A 44 -1.855 -6.599 -2.572 1.00 0.00 S ATOM 0 H CYS A 44 0.355 -4.362 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.443 -4.039 -2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.831 -6.146 -0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.546 -5.784 -0.408 1.00 0.00 H new ATOM 606 N ARG A 45 -3.561 -3.353 -0.910 1.00 0.00 N ATOM 607 CA ARG A 45 -4.566 -2.518 -0.195 1.00 0.00 C ATOM 608 C ARG A 45 -5.714 -3.408 0.284 1.00 0.00 C ATOM 609 O ARG A 45 -6.555 -3.820 -0.488 1.00 0.00 O ATOM 610 CB ARG A 45 -5.111 -1.449 -1.145 1.00 0.00 C ATOM 611 CG ARG A 45 -5.229 -0.117 -0.401 1.00 0.00 C ATOM 612 CD ARG A 45 -6.603 0.499 -0.672 1.00 0.00 C ATOM 613 NE ARG A 45 -6.693 0.905 -2.103 1.00 0.00 N ATOM 614 CZ ARG A 45 -7.306 2.009 -2.430 1.00 0.00 C ATOM 615 NH1 ARG A 45 -6.926 3.145 -1.912 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.300 1.978 -3.275 1.00 0.00 N ATOM 0 H ARG A 45 -3.927 -3.900 -1.689 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.096 -2.035 0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.450 -1.340 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.086 -1.751 -1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.093 -0.273 0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.443 0.564 -0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.388 -0.220 -0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.759 1.364 -0.027 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.275 0.320 -2.827 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.149 3.170 -1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.406 4.008 -2.168 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.598 1.090 -3.680 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.779 2.841 -3.531 1.00 0.00 H new ATOM 630 N LYS A 46 -5.753 -3.711 1.553 1.00 0.00 N ATOM 631 CA LYS A 46 -6.844 -4.577 2.082 1.00 0.00 C ATOM 632 C LYS A 46 -8.202 -3.995 1.682 1.00 0.00 C ATOM 633 O LYS A 46 -8.788 -3.213 2.404 1.00 0.00 O ATOM 634 CB LYS A 46 -6.748 -4.641 3.608 1.00 0.00 C ATOM 635 CG LYS A 46 -7.293 -5.984 4.099 1.00 0.00 C ATOM 636 CD LYS A 46 -6.976 -6.149 5.587 1.00 0.00 C ATOM 637 CE LYS A 46 -7.257 -7.591 6.012 1.00 0.00 C ATOM 638 NZ LYS A 46 -7.317 -7.667 7.499 1.00 0.00 N ATOM 0 H LYS A 46 -5.075 -3.396 2.247 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.743 -5.580 1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.711 -4.520 3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.314 -3.822 4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.370 -6.032 3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.848 -6.800 3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.932 -5.900 5.777 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.581 -5.460 6.177 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.199 -7.932 5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.476 -8.252 5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.508 -8.647 7.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.408 -7.358 7.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.077 -7.048 7.848 1.00 0.00 H new ATOM 652 N LYS A 47 -8.706 -4.374 0.538 1.00 0.00 N ATOM 653 CA LYS A 47 -10.027 -3.848 0.088 1.00 0.00 C ATOM 654 C LYS A 47 -10.116 -2.351 0.394 1.00 0.00 C ATOM 655 O LYS A 47 -10.594 -1.948 1.435 1.00 0.00 O ATOM 656 CB LYS A 47 -11.147 -4.586 0.825 1.00 0.00 C ATOM 657 CG LYS A 47 -11.297 -5.994 0.243 1.00 0.00 C ATOM 658 CD LYS A 47 -12.260 -6.805 1.112 1.00 0.00 C ATOM 659 CE LYS A 47 -13.701 -6.506 0.694 1.00 0.00 C ATOM 660 NZ LYS A 47 -13.828 -6.640 -0.785 1.00 0.00 N ATOM 0 H LYS A 47 -8.259 -5.027 -0.106 1.00 0.00 H new ATOM 0 HA LYS A 47 -10.132 -4.004 -0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.921 -4.643 1.890 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -12.084 -4.038 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.671 -5.939 -0.779 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.326 -6.487 0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.053 -7.870 1.006 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -12.116 -6.555 2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -14.385 -7.193 1.192 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -13.979 -5.499 1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -14.789 -6.958 -1.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -13.647 -5.719 -1.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -13.137 -7.336 -1.131 1.00 0.00 H new ATOM 674 N LYS A 48 -9.659 -1.524 -0.506 1.00 0.00 N ATOM 675 CA LYS A 48 -9.718 -0.055 -0.265 1.00 0.00 C ATOM 676 C LYS A 48 -9.263 0.245 1.165 1.00 0.00 C ATOM 677 O LYS A 48 -8.085 0.382 1.429 1.00 0.00 O ATOM 678 CB LYS A 48 -11.154 0.436 -0.456 1.00 0.00 C ATOM 679 CG LYS A 48 -11.424 0.663 -1.945 1.00 0.00 C ATOM 680 CD LYS A 48 -12.660 1.548 -2.111 1.00 0.00 C ATOM 681 CE LYS A 48 -13.484 1.056 -3.303 1.00 0.00 C ATOM 682 NZ LYS A 48 -13.577 2.139 -4.323 1.00 0.00 N ATOM 0 H LYS A 48 -9.248 -1.802 -1.397 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.063 0.456 -0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.856 -0.296 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -11.309 1.362 0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.561 1.135 -2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.578 -0.292 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -13.263 1.523 -1.203 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.360 2.584 -2.266 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.021 0.170 -3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -14.482 0.765 -2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.137 1.805 -5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -14.037 2.972 -3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.622 2.396 -4.644 1.00 0.00 H new HETATM 696 N NH2 A 49 -10.158 0.354 2.109 1.00 0.00 N TER 699 NH2 A 49