USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 274 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 Set 1.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 CYS SG : rot -171:sc= -40.1! USER MOD Set 2.2: A 29 CYS SG : rot 174:sc= -21.9! USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2.45 K(o=-2.4,f=-1.4) USER MOD Single : A 10 CYS SG : rot 93:sc= -12.1! USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= -2.33! (180deg=-3.78!) USER MOD Single : A 13 LYS NZ :NH3+ -122:sc= -3.42! (180deg=-5.33!) USER MOD Single : A 17 THR OG1 : rot -25:sc= -0.0263 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 114:sc= -1.1 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -140:sc= -1.97! USER MOD Single : A 27 HIS : no HD1:sc= -12.1! C(o=-12!,f=-14!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.128 -6.179 3.178 1.00 0.00 N ATOM 12 CA THR A 2 -1.732 -7.072 2.203 1.00 0.00 C ATOM 13 C THR A 2 -0.846 -8.302 1.989 1.00 0.00 C ATOM 14 O THR A 2 -1.330 -9.432 2.028 1.00 0.00 O ATOM 15 CB THR A 2 -1.986 -6.274 0.924 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.389 -6.028 0.941 1.00 0.00 O ATOM 17 CG2 THR A 2 -1.770 -7.110 -0.339 1.00 0.00 C ATOM 0 HA THR A 2 -2.689 -7.457 2.556 1.00 0.00 H new ATOM 0 HB THR A 2 -1.329 -5.405 0.902 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.640 -5.513 0.146 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.963 -6.496 -1.219 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.741 -7.469 -0.366 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.451 -7.961 -0.333 1.00 0.00 H new ATOM 25 N THR A 3 0.432 -8.038 1.765 1.00 0.00 N ATOM 26 CA THR A 3 1.388 -9.110 1.543 1.00 0.00 C ATOM 27 C THR A 3 2.469 -9.094 2.627 1.00 0.00 C ATOM 28 O THR A 3 2.335 -9.756 3.653 1.00 0.00 O ATOM 29 CB THR A 3 1.946 -8.960 0.127 1.00 0.00 C ATOM 30 OG1 THR A 3 0.962 -9.576 -0.701 1.00 0.00 O ATOM 31 CG2 THR A 3 3.203 -9.802 -0.101 1.00 0.00 C ATOM 0 H THR A 3 0.828 -7.099 1.732 1.00 0.00 H new ATOM 0 HA THR A 3 0.911 -10.087 1.618 1.00 0.00 H new ATOM 0 HB THR A 3 2.173 -7.911 -0.063 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.243 -9.522 -1.638 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.557 -9.658 -1.122 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.979 -9.494 0.599 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.969 -10.855 0.057 1.00 0.00 H new ATOM 39 N GLY A 4 3.519 -8.329 2.358 1.00 0.00 N ATOM 40 CA GLY A 4 4.621 -8.217 3.298 1.00 0.00 C ATOM 41 C GLY A 4 4.951 -6.750 3.584 1.00 0.00 C ATOM 42 O GLY A 4 4.274 -6.102 4.379 1.00 0.00 O ATOM 0 H GLY A 4 3.629 -7.782 1.504 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.363 -8.723 4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.500 -8.719 2.895 1.00 0.00 H new ATOM 46 N PRO A 5 6.021 -6.259 2.900 1.00 0.00 N ATOM 47 CA PRO A 5 6.448 -4.880 3.073 1.00 0.00 C ATOM 48 C PRO A 5 5.502 -3.918 2.353 1.00 0.00 C ATOM 49 O PRO A 5 5.583 -2.705 2.539 1.00 0.00 O ATOM 50 CB PRO A 5 7.866 -4.839 2.527 1.00 0.00 C ATOM 51 CG PRO A 5 8.013 -6.071 1.650 1.00 0.00 C ATOM 52 CD PRO A 5 6.845 -6.998 1.951 1.00 0.00 C ATOM 0 HA PRO A 5 6.425 -4.559 4.114 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.037 -3.929 1.953 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.596 -4.847 3.336 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.017 -5.792 0.596 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.960 -6.572 1.851 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.287 -7.239 1.046 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.188 -7.942 2.375 1.00 0.00 H new ATOM 60 N CYS A 6 4.624 -4.495 1.544 1.00 0.00 N ATOM 61 CA CYS A 6 3.663 -3.704 0.795 1.00 0.00 C ATOM 62 C CYS A 6 4.407 -2.989 -0.335 1.00 0.00 C ATOM 63 O CYS A 6 4.048 -3.127 -1.503 1.00 0.00 O ATOM 64 CB CYS A 6 2.914 -2.721 1.697 1.00 0.00 C ATOM 65 SG CYS A 6 3.656 -1.050 1.793 1.00 0.00 S ATOM 0 H CYS A 6 4.559 -5.501 1.391 1.00 0.00 H new ATOM 0 HA CYS A 6 2.901 -4.358 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.889 -2.628 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.863 -3.139 2.702 1.00 0.00 H new ATOM 0 HG CYS A 6 3.066 -0.366 2.728 1.00 0.00 H new ATOM 70 N CYS A 7 5.430 -2.241 0.053 1.00 0.00 N ATOM 71 CA CYS A 7 6.227 -1.505 -0.914 1.00 0.00 C ATOM 72 C CYS A 7 6.701 -2.483 -1.991 1.00 0.00 C ATOM 73 O CYS A 7 7.891 -2.778 -2.084 1.00 0.00 O ATOM 74 CB CYS A 7 7.395 -0.779 -0.247 1.00 0.00 C ATOM 75 SG CYS A 7 7.551 0.992 -0.684 1.00 0.00 S ATOM 0 H CYS A 7 5.725 -2.129 1.023 1.00 0.00 H new ATOM 0 HA CYS A 7 5.618 -0.728 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.287 -0.863 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.321 -1.288 -0.515 1.00 0.00 H new ATOM 80 N ARG A 8 5.746 -2.959 -2.776 1.00 0.00 N ATOM 81 CA ARG A 8 6.052 -3.897 -3.842 1.00 0.00 C ATOM 82 C ARG A 8 5.030 -5.036 -3.856 1.00 0.00 C ATOM 83 O ARG A 8 4.894 -5.740 -4.855 1.00 0.00 O ATOM 84 CB ARG A 8 7.456 -4.481 -3.675 1.00 0.00 C ATOM 85 CG ARG A 8 8.519 -3.508 -4.184 1.00 0.00 C ATOM 86 CD ARG A 8 8.955 -3.864 -5.606 1.00 0.00 C ATOM 87 NE ARG A 8 8.662 -2.739 -6.522 1.00 0.00 N ATOM 88 CZ ARG A 8 8.668 -2.838 -7.869 1.00 0.00 C ATOM 89 NH1 ARG A 8 8.953 -4.015 -8.468 1.00 0.00 N ATOM 90 NH2 ARG A 8 8.391 -1.769 -8.590 1.00 0.00 N ATOM 0 H ARG A 8 4.760 -2.712 -2.695 1.00 0.00 H new ATOM 0 HA ARG A 8 6.008 -3.353 -4.786 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.637 -4.706 -2.624 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.529 -5.422 -4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.125 -2.492 -4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.383 -3.528 -3.520 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.021 -4.089 -5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.435 -4.761 -5.941 1.00 0.00 H new ATOM 0 HE ARG A 8 8.442 -1.832 -6.110 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.166 -4.837 -7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.956 -4.082 -9.486 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.177 -0.885 -8.129 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.391 -1.827 -9.608 1.00 0.00 H new ATOM 104 N GLN A 9 4.340 -5.183 -2.734 1.00 0.00 N ATOM 105 CA GLN A 9 3.335 -6.223 -2.604 1.00 0.00 C ATOM 106 C GLN A 9 2.102 -5.685 -1.877 1.00 0.00 C ATOM 107 O GLN A 9 1.157 -5.216 -2.509 1.00 0.00 O ATOM 108 CB GLN A 9 3.904 -7.448 -1.885 1.00 0.00 C ATOM 109 CG GLN A 9 5.020 -8.097 -2.708 1.00 0.00 C ATOM 110 CD GLN A 9 4.531 -9.384 -3.377 1.00 0.00 C ATOM 111 OE1 GLN A 9 5.237 -10.374 -3.465 1.00 0.00 O ATOM 112 NE2 GLN A 9 3.288 -9.312 -3.841 1.00 0.00 N ATOM 0 H GLN A 9 4.458 -4.598 -1.907 1.00 0.00 H new ATOM 0 HA GLN A 9 3.034 -6.536 -3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.290 -7.154 -0.909 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.109 -8.172 -1.708 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.370 -7.398 -3.468 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.870 -8.319 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.753 -8.451 -3.733 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.869 -10.118 -4.305 1.00 0.00 H new ATOM 121 N CYS A 10 2.151 -5.767 -0.555 1.00 0.00 N ATOM 122 CA CYS A 10 1.051 -5.293 0.267 1.00 0.00 C ATOM 123 C CYS A 10 0.553 -3.968 -0.315 1.00 0.00 C ATOM 124 O CYS A 10 -0.613 -3.612 -0.147 1.00 0.00 O ATOM 125 CB CYS A 10 1.459 -5.154 1.734 1.00 0.00 C ATOM 126 SG CYS A 10 0.543 -3.874 2.669 1.00 0.00 S ATOM 0 H CYS A 10 2.936 -6.155 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 10 0.242 -6.023 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.318 -6.115 2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.524 -4.925 1.780 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.482 -4.416 3.256 1.00 0.00 H new ATOM 131 N LYS A 11 1.459 -3.277 -0.989 1.00 0.00 N ATOM 132 CA LYS A 11 1.126 -2.000 -1.597 1.00 0.00 C ATOM 133 C LYS A 11 0.747 -2.221 -3.062 1.00 0.00 C ATOM 134 O LYS A 11 0.989 -1.360 -3.907 1.00 0.00 O ATOM 135 CB LYS A 11 2.268 -0.999 -1.401 1.00 0.00 C ATOM 136 CG LYS A 11 3.137 -0.907 -2.657 1.00 0.00 C ATOM 137 CD LYS A 11 2.795 0.344 -3.469 1.00 0.00 C ATOM 138 CE LYS A 11 3.108 0.135 -4.953 1.00 0.00 C ATOM 139 NZ LYS A 11 4.119 -0.932 -5.125 1.00 0.00 N ATOM 0 H LYS A 11 2.424 -3.577 -1.128 1.00 0.00 H new ATOM 0 HA LYS A 11 0.258 -1.559 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.859 -0.017 -1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.881 -1.302 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.190 -0.885 -2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.990 -1.795 -3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.739 0.584 -3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.362 1.195 -3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.197 -0.130 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.475 1.065 -5.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.637 -0.780 -6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.786 -0.910 -4.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.645 -1.857 -5.154 1.00 0.00 H new ATOM 153 N LEU A 12 0.159 -3.380 -3.320 1.00 0.00 N ATOM 154 CA LEU A 12 -0.256 -3.726 -4.669 1.00 0.00 C ATOM 155 C LEU A 12 -0.885 -2.500 -5.334 1.00 0.00 C ATOM 156 O LEU A 12 -0.777 -2.323 -6.546 1.00 0.00 O ATOM 157 CB LEU A 12 -1.171 -4.953 -4.651 1.00 0.00 C ATOM 158 CG LEU A 12 -2.596 -4.718 -4.146 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.452 -4.039 -5.217 1.00 0.00 C ATOM 160 CD2 LEU A 12 -3.224 -6.023 -3.652 1.00 0.00 C ATOM 0 H LEU A 12 -0.040 -4.092 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 12 0.607 -4.010 -5.272 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.227 -5.355 -5.663 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.708 -5.718 -4.029 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.550 -4.040 -3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.460 -3.883 -4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.011 -3.077 -5.479 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.495 -4.672 -6.103 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.237 -5.829 -3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.257 -6.743 -4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.626 -6.428 -2.836 1.00 0.00 H new ATOM 172 N LYS A 13 -1.527 -1.684 -4.512 1.00 0.00 N ATOM 173 CA LYS A 13 -2.173 -0.478 -5.005 1.00 0.00 C ATOM 174 C LYS A 13 -1.168 0.335 -5.821 1.00 0.00 C ATOM 175 O LYS A 13 0.038 0.105 -5.737 1.00 0.00 O ATOM 176 CB LYS A 13 -2.804 0.302 -3.850 1.00 0.00 C ATOM 177 CG LYS A 13 -1.766 0.622 -2.773 1.00 0.00 C ATOM 178 CD LYS A 13 -1.742 -0.464 -1.695 1.00 0.00 C ATOM 179 CE LYS A 13 -3.067 -1.229 -1.659 1.00 0.00 C ATOM 180 NZ LYS A 13 -4.190 -0.307 -1.379 1.00 0.00 N ATOM 0 H LYS A 13 -1.614 -1.834 -3.507 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.996 -0.731 -5.674 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.240 1.227 -4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.617 -0.279 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.779 0.710 -3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.994 1.586 -2.318 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.923 -1.157 -1.889 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.552 -0.011 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.230 -1.731 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.026 -2.004 -0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.689 -0.618 -0.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.822 0.655 -1.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.849 -0.309 -2.183 1.00 0.00 H new ATOM 194 N PRO A 14 -1.715 1.295 -6.613 1.00 0.00 N ATOM 195 CA PRO A 14 -0.879 2.146 -7.445 1.00 0.00 C ATOM 196 C PRO A 14 -0.161 3.202 -6.601 1.00 0.00 C ATOM 197 O PRO A 14 0.383 4.165 -7.138 1.00 0.00 O ATOM 198 CB PRO A 14 -1.826 2.748 -8.470 1.00 0.00 C ATOM 199 CG PRO A 14 -3.224 2.582 -7.894 1.00 0.00 C ATOM 200 CD PRO A 14 -3.137 1.597 -6.739 1.00 0.00 C ATOM 0 HA PRO A 14 -0.078 1.596 -7.938 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.597 3.800 -8.643 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.736 2.240 -9.430 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.612 3.541 -7.550 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.911 2.216 -8.657 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.533 2.029 -5.820 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.716 0.696 -6.943 1.00 0.00 H new ATOM 208 N ALA A 15 -0.183 2.984 -5.294 1.00 0.00 N ATOM 209 CA ALA A 15 0.460 3.904 -4.372 1.00 0.00 C ATOM 210 C ALA A 15 -0.371 5.185 -4.275 1.00 0.00 C ATOM 211 O ALA A 15 -0.879 5.678 -5.282 1.00 0.00 O ATOM 212 CB ALA A 15 1.893 4.173 -4.833 1.00 0.00 C ATOM 0 H ALA A 15 -0.636 2.184 -4.852 1.00 0.00 H new ATOM 0 HA ALA A 15 0.516 3.470 -3.374 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.374 4.863 -4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.449 3.236 -4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.878 4.612 -5.831 1.00 0.00 H new ATOM 218 N GLY A 16 -0.485 5.688 -3.055 1.00 0.00 N ATOM 219 CA GLY A 16 -1.246 6.902 -2.814 1.00 0.00 C ATOM 220 C GLY A 16 -0.453 7.884 -1.948 1.00 0.00 C ATOM 221 O GLY A 16 -0.161 8.999 -2.375 1.00 0.00 O ATOM 0 H GLY A 16 -0.063 5.277 -2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.498 7.372 -3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.186 6.654 -2.321 1.00 0.00 H new ATOM 225 N THR A 17 -0.128 7.432 -0.745 1.00 0.00 N ATOM 226 CA THR A 17 0.624 8.256 0.186 1.00 0.00 C ATOM 227 C THR A 17 1.316 7.381 1.233 1.00 0.00 C ATOM 228 O THR A 17 0.879 6.262 1.497 1.00 0.00 O ATOM 229 CB THR A 17 -0.334 9.284 0.789 1.00 0.00 C ATOM 230 OG1 THR A 17 -0.798 10.027 -0.335 1.00 0.00 O ATOM 231 CG2 THR A 17 0.388 10.323 1.649 1.00 0.00 C ATOM 0 H THR A 17 -0.372 6.506 -0.394 1.00 0.00 H new ATOM 0 HA THR A 17 1.424 8.796 -0.321 1.00 0.00 H new ATOM 0 HB THR A 17 -1.084 8.771 1.392 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.132 9.985 -1.053 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.338 11.029 2.053 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.902 9.822 2.469 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.115 10.859 1.038 1.00 0.00 H new ATOM 239 N THR A 18 2.382 7.926 1.802 1.00 0.00 N ATOM 240 CA THR A 18 3.138 7.208 2.814 1.00 0.00 C ATOM 241 C THR A 18 2.370 7.188 4.138 1.00 0.00 C ATOM 242 O THR A 18 2.044 8.239 4.687 1.00 0.00 O ATOM 243 CB THR A 18 4.518 7.858 2.924 1.00 0.00 C ATOM 244 OG1 THR A 18 5.277 7.236 1.891 1.00 0.00 O ATOM 245 CG2 THR A 18 5.250 7.468 4.209 1.00 0.00 C ATOM 0 H THR A 18 2.739 8.855 1.581 1.00 0.00 H new ATOM 0 HA THR A 18 3.276 6.163 2.537 1.00 0.00 H new ATOM 0 HB THR A 18 4.412 8.942 2.882 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.187 7.600 1.889 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.224 7.957 4.236 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.663 7.782 5.072 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.386 6.387 4.236 1.00 0.00 H new ATOM 253 N CYS A 19 2.102 5.980 4.612 1.00 0.00 N ATOM 254 CA CYS A 19 1.379 5.809 5.860 1.00 0.00 C ATOM 255 C CYS A 19 0.336 6.923 5.968 1.00 0.00 C ATOM 256 O CYS A 19 0.384 7.736 6.889 1.00 0.00 O ATOM 257 CB CYS A 19 2.323 5.794 7.064 1.00 0.00 C ATOM 258 SG CYS A 19 2.862 4.127 7.595 1.00 0.00 S ATOM 0 H CYS A 19 2.373 5.110 4.154 1.00 0.00 H new ATOM 0 HA CYS A 19 0.878 4.841 5.862 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.206 6.387 6.823 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.828 6.285 7.902 1.00 0.00 H new ATOM 263 N TRP A 20 -0.582 6.925 5.012 1.00 0.00 N ATOM 264 CA TRP A 20 -1.636 7.926 4.987 1.00 0.00 C ATOM 265 C TRP A 20 -2.972 7.209 5.185 1.00 0.00 C ATOM 266 O TRP A 20 -3.689 7.478 6.147 1.00 0.00 O ATOM 267 CB TRP A 20 -1.581 8.747 3.698 1.00 0.00 C ATOM 268 CG TRP A 20 -1.838 10.242 3.900 1.00 0.00 C ATOM 269 CD1 TRP A 20 -2.806 10.993 3.359 1.00 0.00 C ATOM 270 CD2 TRP A 20 -1.070 11.141 4.728 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.721 12.306 3.776 1.00 0.00 N ATOM 272 CE2 TRP A 20 -1.631 12.399 4.634 1.00 0.00 C ATOM 273 CE3 TRP A 20 0.058 10.899 5.530 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -1.130 13.513 5.317 1.00 0.00 C ATOM 275 CZ3 TRP A 20 0.548 12.024 6.204 1.00 0.00 C ATOM 276 CH2 TRP A 20 -0.005 13.297 6.121 1.00 0.00 C ATOM 0 H TRP A 20 -0.618 6.249 4.249 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.505 8.646 5.795 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.602 8.616 3.238 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.318 8.354 2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.559 10.618 2.681 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.343 13.068 3.505 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.511 9.923 5.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.587 14.487 5.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.417 11.894 6.833 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.432 14.115 6.674 1.00 0.00 H new ATOM 287 N LYS A 21 -3.269 6.311 4.256 1.00 0.00 N ATOM 288 CA LYS A 21 -4.508 5.556 4.316 1.00 0.00 C ATOM 289 C LYS A 21 -5.604 6.320 3.573 1.00 0.00 C ATOM 290 O LYS A 21 -5.857 7.488 3.863 1.00 0.00 O ATOM 291 CB LYS A 21 -4.865 5.223 5.767 1.00 0.00 C ATOM 292 CG LYS A 21 -5.254 3.752 5.914 1.00 0.00 C ATOM 293 CD LYS A 21 -6.686 3.513 5.429 1.00 0.00 C ATOM 294 CE LYS A 21 -7.696 3.780 6.547 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.858 2.580 7.398 1.00 0.00 N ATOM 0 H LYS A 21 -2.673 6.090 3.458 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.392 4.596 3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.016 5.444 6.414 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.690 5.855 6.096 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.564 3.131 5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.165 3.451 6.958 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.899 4.162 4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.789 2.486 5.079 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.361 4.621 7.154 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.658 4.060 6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.547 2.779 8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.199 1.787 6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.943 2.330 7.823 1.00 0.00 H new ATOM 309 N THR A 22 -6.228 5.631 2.628 1.00 0.00 N ATOM 310 CA THR A 22 -7.291 6.231 1.841 1.00 0.00 C ATOM 311 C THR A 22 -8.606 6.214 2.622 1.00 0.00 C ATOM 312 O THR A 22 -9.680 6.363 2.040 1.00 0.00 O ATOM 313 CB THR A 22 -7.368 5.488 0.505 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.974 4.242 0.836 1.00 0.00 O ATOM 315 CG2 THR A 22 -5.987 5.100 -0.030 1.00 0.00 C ATOM 0 H THR A 22 -6.017 4.662 2.390 1.00 0.00 H new ATOM 0 HA THR A 22 -7.085 7.281 1.634 1.00 0.00 H new ATOM 0 HB THR A 22 -7.879 6.112 -0.228 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.856 4.184 0.412 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.099 4.576 -0.979 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.389 5.999 -0.180 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.489 4.449 0.688 1.00 0.00 H new ATOM 323 N SER A 23 -8.480 6.033 3.927 1.00 0.00 N ATOM 324 CA SER A 23 -9.646 5.995 4.794 1.00 0.00 C ATOM 325 C SER A 23 -10.437 4.708 4.551 1.00 0.00 C ATOM 326 O SER A 23 -11.490 4.499 5.153 1.00 0.00 O ATOM 327 CB SER A 23 -10.538 7.218 4.570 1.00 0.00 C ATOM 328 OG SER A 23 -10.724 7.969 5.767 1.00 0.00 O ATOM 0 H SER A 23 -7.588 5.911 4.406 1.00 0.00 H new ATOM 0 HA SER A 23 -9.304 6.013 5.829 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.093 7.856 3.807 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.507 6.895 4.190 1.00 0.00 H new ATOM 0 HG SER A 23 -11.297 8.742 5.582 1.00 0.00 H new ATOM 334 N LEU A 24 -9.900 3.879 3.669 1.00 0.00 N ATOM 335 CA LEU A 24 -10.544 2.619 3.337 1.00 0.00 C ATOM 336 C LEU A 24 -9.502 1.654 2.768 1.00 0.00 C ATOM 337 O LEU A 24 -8.980 0.803 3.488 1.00 0.00 O ATOM 338 CB LEU A 24 -11.737 2.854 2.410 1.00 0.00 C ATOM 339 CG LEU A 24 -11.667 4.103 1.530 1.00 0.00 C ATOM 340 CD1 LEU A 24 -12.054 3.777 0.085 1.00 0.00 C ATOM 341 CD2 LEU A 24 -12.519 5.232 2.112 1.00 0.00 C ATOM 0 H LEU A 24 -9.026 4.055 3.174 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.955 2.153 4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.846 1.984 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.639 2.913 3.019 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.635 4.454 1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.996 4.682 -0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.370 3.029 -0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.072 3.388 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.452 6.108 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.558 4.908 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.156 5.486 3.108 1.00 0.00 H new ATOM 353 N THR A 25 -9.232 1.818 1.481 1.00 0.00 N ATOM 354 CA THR A 25 -8.262 0.970 0.807 1.00 0.00 C ATOM 355 C THR A 25 -6.968 0.893 1.618 1.00 0.00 C ATOM 356 O THR A 25 -6.403 -0.185 1.791 1.00 0.00 O ATOM 357 CB THR A 25 -8.062 1.516 -0.608 1.00 0.00 C ATOM 358 OG1 THR A 25 -9.028 0.820 -1.389 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.721 1.096 -1.213 1.00 0.00 C ATOM 0 H THR A 25 -9.667 2.524 0.888 1.00 0.00 H new ATOM 0 HA THR A 25 -8.620 -0.057 0.727 1.00 0.00 H new ATOM 0 HB THR A 25 -8.127 2.604 -0.590 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.969 1.115 -2.322 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.629 1.510 -2.217 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.908 1.470 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.669 0.008 -1.263 1.00 0.00 H new ATOM 367 N SER A 26 -6.534 2.052 2.093 1.00 0.00 N ATOM 368 CA SER A 26 -5.317 2.129 2.881 1.00 0.00 C ATOM 369 C SER A 26 -4.103 2.263 1.959 1.00 0.00 C ATOM 370 O SER A 26 -3.513 1.262 1.554 1.00 0.00 O ATOM 371 CB SER A 26 -5.164 0.902 3.782 1.00 0.00 C ATOM 372 OG SER A 26 -6.401 0.523 4.381 1.00 0.00 O ATOM 0 H SER A 26 -7.004 2.945 1.947 1.00 0.00 H new ATOM 0 HA SER A 26 -5.380 3.010 3.520 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.774 0.069 3.197 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.433 1.114 4.562 1.00 0.00 H new ATOM 0 HG SER A 26 -6.245 0.252 5.310 1.00 0.00 H new ATOM 378 N HIS A 27 -3.767 3.508 1.652 1.00 0.00 N ATOM 379 CA HIS A 27 -2.635 3.784 0.784 1.00 0.00 C ATOM 380 C HIS A 27 -1.358 3.880 1.622 1.00 0.00 C ATOM 381 O HIS A 27 -0.312 4.291 1.120 1.00 0.00 O ATOM 382 CB HIS A 27 -2.888 5.039 -0.055 1.00 0.00 C ATOM 383 CG HIS A 27 -3.657 4.780 -1.329 1.00 0.00 C ATOM 384 ND1 HIS A 27 -4.277 5.786 -2.049 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.898 3.620 -2.003 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.862 5.245 -3.105 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.627 3.902 -3.076 1.00 0.00 N ATOM 0 H HIS A 27 -4.259 4.336 1.989 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.505 2.964 0.078 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.437 5.762 0.548 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.930 5.495 -0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.554 2.638 -1.713 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.427 5.774 -3.858 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.957 3.226 -3.765 1.00 0.00 H new ATOM 396 N TYR A 28 -1.485 3.494 2.883 1.00 0.00 N ATOM 397 CA TYR A 28 -0.353 3.530 3.794 1.00 0.00 C ATOM 398 C TYR A 28 0.864 2.832 3.186 1.00 0.00 C ATOM 399 O TYR A 28 1.113 1.659 3.459 1.00 0.00 O ATOM 400 CB TYR A 28 -0.794 2.764 5.043 1.00 0.00 C ATOM 401 CG TYR A 28 -0.879 3.626 6.305 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.841 4.610 6.404 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.007 3.420 7.342 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.920 5.422 7.590 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.074 4.231 8.529 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.033 5.193 8.595 1.00 0.00 C ATOM 407 OH TYR A 28 -1.109 5.959 9.715 1.00 0.00 O ATOM 0 H TYR A 28 -2.354 3.155 3.295 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.069 4.559 4.012 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.769 2.315 4.856 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.096 1.946 5.220 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.535 4.771 5.592 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.761 2.651 7.264 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.668 6.196 7.680 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.612 4.079 9.349 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.414 5.682 10.348 1.00 0.00 H new ATOM 417 N CYS A 29 1.590 3.583 2.370 1.00 0.00 N ATOM 418 CA CYS A 29 2.776 3.051 1.720 1.00 0.00 C ATOM 419 C CYS A 29 3.147 3.980 0.563 1.00 0.00 C ATOM 420 O CYS A 29 2.761 5.148 0.551 1.00 0.00 O ATOM 421 CB CYS A 29 2.565 1.610 1.250 1.00 0.00 C ATOM 422 SG CYS A 29 3.844 0.426 1.808 1.00 0.00 S ATOM 0 H CYS A 29 1.380 4.555 2.144 1.00 0.00 H new ATOM 0 HA CYS A 29 3.599 3.014 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.593 1.266 1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.530 1.599 0.161 1.00 0.00 H new ATOM 0 HG CYS A 29 3.497 -0.780 1.467 1.00 0.00 H new ATOM 427 N THR A 30 3.892 3.428 -0.383 1.00 0.00 N ATOM 428 CA THR A 30 4.319 4.191 -1.543 1.00 0.00 C ATOM 429 C THR A 30 4.624 3.257 -2.715 1.00 0.00 C ATOM 430 O THR A 30 4.272 3.551 -3.855 1.00 0.00 O ATOM 431 CB THR A 30 5.511 5.055 -1.126 1.00 0.00 C ATOM 432 OG1 THR A 30 5.106 6.383 -1.444 1.00 0.00 O ATOM 433 CG2 THR A 30 6.740 4.818 -2.007 1.00 0.00 C ATOM 0 H THR A 30 4.211 2.459 -0.370 1.00 0.00 H new ATOM 0 HA THR A 30 3.527 4.852 -1.896 1.00 0.00 H new ATOM 0 HB THR A 30 5.764 4.848 -0.086 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.821 7.009 -1.204 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.558 5.455 -1.670 1.00 0.00 H new ATOM 0 HG22 THR A 30 7.042 3.773 -1.937 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.497 5.057 -3.042 1.00 0.00 H new ATOM 441 N GLY A 31 5.277 2.150 -2.393 1.00 0.00 N ATOM 442 CA GLY A 31 5.636 1.171 -3.405 1.00 0.00 C ATOM 443 C GLY A 31 7.145 1.164 -3.651 1.00 0.00 C ATOM 444 O GLY A 31 7.686 2.098 -4.241 1.00 0.00 O ATOM 0 H GLY A 31 5.567 1.909 -1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.311 0.180 -3.088 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.114 1.396 -4.335 1.00 0.00 H new ATOM 448 N LYS A 32 7.785 0.100 -3.188 1.00 0.00 N ATOM 449 CA LYS A 32 9.221 -0.041 -3.350 1.00 0.00 C ATOM 450 C LYS A 32 9.873 -0.207 -1.976 1.00 0.00 C ATOM 451 O LYS A 32 9.991 -1.323 -1.472 1.00 0.00 O ATOM 452 CB LYS A 32 9.786 1.128 -4.161 1.00 0.00 C ATOM 453 CG LYS A 32 11.287 0.955 -4.400 1.00 0.00 C ATOM 454 CD LYS A 32 11.686 -0.521 -4.338 1.00 0.00 C ATOM 455 CE LYS A 32 13.113 -0.724 -4.853 1.00 0.00 C ATOM 456 NZ LYS A 32 13.094 -1.261 -6.232 1.00 0.00 N ATOM 0 H LYS A 32 7.334 -0.674 -2.700 1.00 0.00 H new ATOM 0 HA LYS A 32 9.452 -0.939 -3.923 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.267 1.196 -5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.604 2.064 -3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.554 1.367 -5.373 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.845 1.518 -3.652 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.611 -0.879 -3.311 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.992 -1.115 -4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.652 0.223 -4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.649 -1.410 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.070 -1.393 -6.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.598 -2.175 -6.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.601 -0.593 -6.858 1.00 0.00 H new ATOM 470 N SER A 33 10.276 0.920 -1.408 1.00 0.00 N ATOM 471 CA SER A 33 10.913 0.913 -0.101 1.00 0.00 C ATOM 472 C SER A 33 9.968 1.512 0.943 1.00 0.00 C ATOM 473 O SER A 33 10.037 2.704 1.237 1.00 0.00 O ATOM 474 CB SER A 33 12.233 1.686 -0.128 1.00 0.00 C ATOM 475 OG SER A 33 13.339 0.841 -0.427 1.00 0.00 O ATOM 0 H SER A 33 10.174 1.844 -1.828 1.00 0.00 H new ATOM 0 HA SER A 33 11.134 -0.120 0.168 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.173 2.481 -0.871 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.393 2.164 0.838 1.00 0.00 H new ATOM 0 HG SER A 33 14.163 1.372 -0.437 1.00 0.00 H new ATOM 481 N CYS A 34 9.107 0.657 1.475 1.00 0.00 N ATOM 482 CA CYS A 34 8.151 1.085 2.481 1.00 0.00 C ATOM 483 C CYS A 34 7.984 -0.045 3.499 1.00 0.00 C ATOM 484 O CYS A 34 8.905 -0.833 3.713 1.00 0.00 O ATOM 485 CB CYS A 34 6.815 1.490 1.854 1.00 0.00 C ATOM 486 SG CYS A 34 6.954 2.568 0.381 1.00 0.00 S ATOM 0 H CYS A 34 9.052 -0.331 1.228 1.00 0.00 H new ATOM 0 HA CYS A 34 8.526 1.975 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.272 0.587 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.217 2.003 2.607 1.00 0.00 H new ATOM 491 N ASP A 35 6.804 -0.088 4.099 1.00 0.00 N ATOM 492 CA ASP A 35 6.505 -1.108 5.090 1.00 0.00 C ATOM 493 C ASP A 35 5.258 -0.700 5.877 1.00 0.00 C ATOM 494 O ASP A 35 5.208 -0.861 7.095 1.00 0.00 O ATOM 495 CB ASP A 35 7.658 -1.268 6.082 1.00 0.00 C ATOM 496 CG ASP A 35 8.277 0.044 6.570 1.00 0.00 C ATOM 497 OD1 ASP A 35 7.625 1.098 6.568 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.501 -0.046 6.970 1.00 0.00 O ATOM 0 H ASP A 35 6.043 0.567 3.918 1.00 0.00 H new ATOM 0 HA ASP A 35 6.347 -2.050 4.565 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.299 -1.827 6.946 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.438 -1.869 5.615 1.00 0.00 H new ATOM 504 N CYS A 36 4.282 -0.178 5.148 1.00 0.00 N ATOM 505 CA CYS A 36 3.037 0.254 5.762 1.00 0.00 C ATOM 506 C CYS A 36 1.910 -0.641 5.245 1.00 0.00 C ATOM 507 O CYS A 36 1.963 -1.122 4.113 1.00 0.00 O ATOM 508 CB CYS A 36 2.760 1.734 5.495 1.00 0.00 C ATOM 509 SG CYS A 36 3.711 2.896 6.542 1.00 0.00 S ATOM 0 H CYS A 36 4.328 -0.044 4.138 1.00 0.00 H new ATOM 0 HA CYS A 36 3.109 0.155 6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.980 1.947 4.449 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.696 1.922 5.642 1.00 0.00 H new ATOM 514 N PRO A 37 0.889 -0.841 6.120 1.00 0.00 N ATOM 515 CA PRO A 37 -0.252 -1.669 5.763 1.00 0.00 C ATOM 516 C PRO A 37 -1.180 -0.936 4.795 1.00 0.00 C ATOM 517 O PRO A 37 -1.422 0.261 4.947 1.00 0.00 O ATOM 518 CB PRO A 37 -0.920 -2.010 7.084 1.00 0.00 C ATOM 519 CG PRO A 37 -0.409 -0.986 8.085 1.00 0.00 C ATOM 520 CD PRO A 37 0.792 -0.289 7.467 1.00 0.00 C ATOM 0 HA PRO A 37 0.037 -2.577 5.233 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.005 -1.963 6.997 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.669 -3.023 7.399 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.189 -0.263 8.323 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.129 -1.472 9.019 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.653 0.792 7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.699 -0.481 8.040 1.00 0.00 H new ATOM 528 N LEU A 38 -1.676 -1.683 3.819 1.00 0.00 N ATOM 529 CA LEU A 38 -2.573 -1.118 2.825 1.00 0.00 C ATOM 530 C LEU A 38 -3.799 -2.022 2.680 1.00 0.00 C ATOM 531 O LEU A 38 -3.944 -2.718 1.675 1.00 0.00 O ATOM 532 CB LEU A 38 -1.830 -0.872 1.511 1.00 0.00 C ATOM 533 CG LEU A 38 -0.522 -0.087 1.617 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.681 -0.979 1.298 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.558 1.163 0.735 1.00 0.00 C ATOM 0 H LEU A 38 -1.473 -2.675 3.696 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.933 -0.141 3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.615 -1.837 1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.497 -0.338 0.834 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.409 0.250 2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.598 -0.396 1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.715 -1.810 2.002 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.588 -1.367 0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.384 1.702 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.706 0.871 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.378 1.808 1.051 1.00 0.00 H new ATOM 547 N TYR A 39 -4.648 -1.983 3.695 1.00 0.00 N ATOM 548 CA TYR A 39 -5.856 -2.790 3.692 1.00 0.00 C ATOM 549 C TYR A 39 -6.711 -2.501 4.928 1.00 0.00 C ATOM 550 O TYR A 39 -6.182 -2.208 5.999 1.00 0.00 O ATOM 551 CB TYR A 39 -5.390 -4.247 3.737 1.00 0.00 C ATOM 552 CG TYR A 39 -6.481 -5.259 3.378 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.656 -5.645 2.064 1.00 0.00 C ATOM 554 CD2 TYR A 39 -7.284 -5.788 4.367 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.682 -6.598 1.727 1.00 0.00 C ATOM 556 CE2 TYR A 39 -8.309 -6.741 4.028 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.458 -7.099 2.725 1.00 0.00 C ATOM 558 OH TYR A 39 -9.425 -7.999 2.405 1.00 0.00 O ATOM 0 H TYR A 39 -4.524 -1.405 4.526 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.461 -2.572 2.812 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.553 -4.372 3.051 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.018 -4.468 4.737 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.025 -5.233 1.290 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -7.144 -5.488 5.395 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.832 -6.908 0.703 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.945 -7.162 4.792 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.900 -8.272 3.218 1.00 0.00 H new