USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 26:sc=0.000809 USER MOD Single : A 10 MET CE :methyl -163:sc= -2.19 (180deg=-4.37!) USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.531) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.316 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -160:sc= -0.116 (180deg=-0.663) USER MOD Single : A 21 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0058) USER MOD Single : A 22 ASN : amide:sc= -0.0206 X(o=-0.021,f=-0.49) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.9!) USER MOD Single : A 37 LYS NZ :NH3+ 158:sc= -0.0362 (180deg=-0.366) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.072 -18.959 7.204 1.00 0.00 N ATOM 2 CA GLY A 1 1.623 -18.940 7.122 1.00 0.00 C ATOM 3 C GLY A 1 1.125 -18.804 5.697 1.00 0.00 C ATOM 4 O GLY A 1 0.972 -17.693 5.189 1.00 0.00 O ATOM 0 H1 GLY A 1 3.362 -19.053 8.198 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.440 -19.764 6.658 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.453 -18.073 6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.225 -19.857 7.557 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.239 -18.112 7.718 1.00 0.00 H new ATOM 8 N SER A 2 0.874 -19.937 5.048 1.00 0.00 N ATOM 9 CA SER A 2 0.396 -19.939 3.671 1.00 0.00 C ATOM 10 C SER A 2 -1.128 -20.003 3.624 1.00 0.00 C ATOM 11 O SER A 2 -1.745 -20.852 4.267 1.00 0.00 O ATOM 12 CB SER A 2 0.990 -21.123 2.904 1.00 0.00 C ATOM 13 OG SER A 2 0.682 -21.042 1.523 1.00 0.00 O ATOM 0 H SER A 2 0.994 -20.865 5.454 1.00 0.00 H new ATOM 0 HA SER A 2 0.718 -19.010 3.200 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.072 -21.142 3.038 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.602 -22.056 3.312 1.00 0.00 H new ATOM 0 HG SER A 2 1.074 -21.809 1.055 1.00 0.00 H new ATOM 19 N SER A 3 -1.728 -19.097 2.859 1.00 0.00 N ATOM 20 CA SER A 3 -3.180 -19.046 2.731 1.00 0.00 C ATOM 21 C SER A 3 -3.673 -20.082 1.725 1.00 0.00 C ATOM 22 O SER A 3 -2.886 -20.668 0.983 1.00 0.00 O ATOM 23 CB SER A 3 -3.626 -17.648 2.299 1.00 0.00 C ATOM 24 OG SER A 3 -3.636 -16.754 3.399 1.00 0.00 O ATOM 0 H SER A 3 -1.232 -18.388 2.319 1.00 0.00 H new ATOM 0 HA SER A 3 -3.614 -19.274 3.704 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.956 -17.271 1.526 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.622 -17.700 1.859 1.00 0.00 H new ATOM 0 HG SER A 3 -3.923 -15.867 3.097 1.00 0.00 H new ATOM 30 N GLY A 4 -4.984 -20.303 1.708 1.00 0.00 N ATOM 31 CA GLY A 4 -5.561 -21.269 0.791 1.00 0.00 C ATOM 32 C GLY A 4 -5.677 -20.730 -0.622 1.00 0.00 C ATOM 33 O GLY A 4 -5.261 -19.605 -0.900 1.00 0.00 O ATOM 0 H GLY A 4 -5.656 -19.831 2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.947 -22.170 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.549 -21.559 1.148 1.00 0.00 H new ATOM 37 N SER A 5 -6.241 -21.535 -1.516 1.00 0.00 N ATOM 38 CA SER A 5 -6.404 -21.135 -2.909 1.00 0.00 C ATOM 39 C SER A 5 -7.660 -20.287 -3.087 1.00 0.00 C ATOM 40 O SER A 5 -8.450 -20.514 -4.003 1.00 0.00 O ATOM 41 CB SER A 5 -6.475 -22.368 -3.811 1.00 0.00 C ATOM 42 OG SER A 5 -6.044 -22.064 -5.126 1.00 0.00 O ATOM 0 H SER A 5 -6.593 -22.468 -1.301 1.00 0.00 H new ATOM 0 HA SER A 5 -5.539 -20.536 -3.193 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.854 -23.162 -3.396 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.498 -22.744 -3.838 1.00 0.00 H new ATOM 0 HG SER A 5 -6.098 -22.869 -5.682 1.00 0.00 H new ATOM 48 N SER A 6 -7.837 -19.310 -2.203 1.00 0.00 N ATOM 49 CA SER A 6 -8.998 -18.430 -2.259 1.00 0.00 C ATOM 50 C SER A 6 -8.619 -17.004 -1.871 1.00 0.00 C ATOM 51 O SER A 6 -7.753 -16.790 -1.023 1.00 0.00 O ATOM 52 CB SER A 6 -10.101 -18.947 -1.333 1.00 0.00 C ATOM 53 OG SER A 6 -10.951 -19.857 -2.010 1.00 0.00 O ATOM 0 H SER A 6 -7.191 -19.108 -1.440 1.00 0.00 H new ATOM 0 HA SER A 6 -9.368 -18.422 -3.284 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.654 -19.437 -0.468 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.687 -18.108 -0.957 1.00 0.00 H new ATOM 0 HG SER A 6 -10.461 -20.275 -2.749 1.00 0.00 H new ATOM 59 N GLY A 7 -9.275 -16.032 -2.497 1.00 0.00 N ATOM 60 CA GLY A 7 -8.993 -14.639 -2.205 1.00 0.00 C ATOM 61 C GLY A 7 -9.715 -13.692 -3.143 1.00 0.00 C ATOM 62 O GLY A 7 -9.482 -13.709 -4.352 1.00 0.00 O ATOM 0 H GLY A 7 -9.997 -16.184 -3.201 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.284 -14.420 -1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.919 -14.466 -2.275 1.00 0.00 H new ATOM 66 N ARG A 8 -10.594 -12.866 -2.587 1.00 0.00 N ATOM 67 CA ARG A 8 -11.354 -11.910 -3.383 1.00 0.00 C ATOM 68 C ARG A 8 -10.902 -10.481 -3.095 1.00 0.00 C ATOM 69 O ARG A 8 -11.561 -9.747 -2.359 1.00 0.00 O ATOM 70 CB ARG A 8 -12.850 -12.050 -3.096 1.00 0.00 C ATOM 71 CG ARG A 8 -13.736 -11.536 -4.219 1.00 0.00 C ATOM 72 CD ARG A 8 -15.188 -11.938 -4.010 1.00 0.00 C ATOM 73 NE ARG A 8 -15.879 -11.036 -3.092 1.00 0.00 N ATOM 74 CZ ARG A 8 -17.201 -10.939 -3.013 1.00 0.00 C ATOM 75 NH1 ARG A 8 -17.972 -11.684 -3.793 1.00 0.00 N ATOM 76 NH2 ARG A 8 -17.755 -10.095 -2.152 1.00 0.00 N ATOM 0 H ARG A 8 -10.798 -12.839 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.171 -12.126 -4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.080 -13.100 -2.915 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -13.088 -11.509 -2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -13.662 -10.450 -4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.382 -11.929 -5.172 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.704 -11.944 -4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.230 -12.955 -3.619 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.315 -10.448 -2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -17.550 -12.334 -4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -18.987 -11.607 -3.730 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -17.165 -9.520 -1.550 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -18.771 -10.021 -2.092 1.00 0.00 H new ATOM 90 N ALA A 9 -9.772 -10.094 -3.679 1.00 0.00 N ATOM 91 CA ALA A 9 -9.233 -8.754 -3.486 1.00 0.00 C ATOM 92 C ALA A 9 -8.019 -8.517 -4.378 1.00 0.00 C ATOM 93 O ALA A 9 -7.616 -9.396 -5.139 1.00 0.00 O ATOM 94 CB ALA A 9 -8.867 -8.537 -2.025 1.00 0.00 C ATOM 0 H ALA A 9 -9.213 -10.690 -4.289 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.003 -8.036 -3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.466 -7.532 -1.896 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.756 -8.655 -1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.117 -9.269 -1.725 1.00 0.00 H new ATOM 100 N MET A 10 -7.442 -7.324 -4.280 1.00 0.00 N ATOM 101 CA MET A 10 -6.273 -6.973 -5.079 1.00 0.00 C ATOM 102 C MET A 10 -5.017 -6.928 -4.214 1.00 0.00 C ATOM 103 O MET A 10 -5.086 -7.074 -2.993 1.00 0.00 O ATOM 104 CB MET A 10 -6.484 -5.621 -5.762 1.00 0.00 C ATOM 105 CG MET A 10 -6.210 -4.432 -4.856 1.00 0.00 C ATOM 106 SD MET A 10 -4.476 -3.940 -4.861 1.00 0.00 S ATOM 107 CE MET A 10 -4.170 -3.760 -3.105 1.00 0.00 C ATOM 0 H MET A 10 -7.764 -6.584 -3.656 1.00 0.00 H new ATOM 0 HA MET A 10 -6.141 -7.741 -5.841 1.00 0.00 H new ATOM 0 HB2 MET A 10 -5.834 -5.559 -6.635 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.511 -5.562 -6.124 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.824 -3.589 -5.174 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.511 -4.679 -3.838 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.260 -3.181 -2.952 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.011 -3.245 -2.640 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.053 -4.745 -2.653 1.00 0.00 H new ATOM 117 N LYS A 11 -3.871 -6.726 -4.854 1.00 0.00 N ATOM 118 CA LYS A 11 -2.599 -6.661 -4.145 1.00 0.00 C ATOM 119 C LYS A 11 -1.868 -5.359 -4.455 1.00 0.00 C ATOM 120 O LYS A 11 -1.885 -4.881 -5.590 1.00 0.00 O ATOM 121 CB LYS A 11 -1.719 -7.855 -4.522 1.00 0.00 C ATOM 122 CG LYS A 11 -0.762 -8.278 -3.421 1.00 0.00 C ATOM 123 CD LYS A 11 0.568 -7.551 -3.529 1.00 0.00 C ATOM 124 CE LYS A 11 1.555 -8.320 -4.394 1.00 0.00 C ATOM 125 NZ LYS A 11 2.188 -9.443 -3.648 1.00 0.00 N ATOM 0 H LYS A 11 -3.797 -6.604 -5.864 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.807 -6.694 -3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.358 -8.699 -4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.145 -7.605 -5.414 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.211 -8.074 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.595 -9.354 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.408 -6.559 -3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.988 -7.410 -2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.041 -8.711 -5.272 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.328 -7.641 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.214 -9.439 -3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.007 -9.329 -2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.786 -10.346 -3.973 1.00 0.00 H new ATOM 139 N CYS A 12 -1.226 -4.790 -3.441 1.00 0.00 N ATOM 140 CA CYS A 12 -0.488 -3.543 -3.606 1.00 0.00 C ATOM 141 C CYS A 12 0.770 -3.762 -4.442 1.00 0.00 C ATOM 142 O CYS A 12 1.529 -4.709 -4.231 1.00 0.00 O ATOM 143 CB CYS A 12 -0.111 -2.965 -2.240 1.00 0.00 C ATOM 144 SG CYS A 12 0.163 -1.164 -2.246 1.00 0.00 S ATOM 0 H CYS A 12 -1.202 -5.172 -2.496 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.132 -2.835 -4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.902 -3.199 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.794 -3.458 -1.886 1.00 0.00 H new ATOM 149 N PRO A 13 0.998 -2.866 -5.414 1.00 0.00 N ATOM 150 CA PRO A 13 2.163 -2.939 -6.300 1.00 0.00 C ATOM 151 C PRO A 13 3.466 -2.627 -5.572 1.00 0.00 C ATOM 152 O PRO A 13 4.550 -2.730 -6.148 1.00 0.00 O ATOM 153 CB PRO A 13 1.872 -1.871 -7.357 1.00 0.00 C ATOM 154 CG PRO A 13 0.966 -0.903 -6.678 1.00 0.00 C ATOM 155 CD PRO A 13 0.136 -1.713 -5.721 1.00 0.00 C ATOM 0 HA PRO A 13 2.300 -3.939 -6.711 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.789 -1.386 -7.693 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.399 -2.305 -8.238 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.537 -0.139 -6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.335 -0.386 -7.401 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.111 -1.146 -4.824 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.807 -2.024 -6.171 1.00 0.00 H new ATOM 163 N TYR A 14 3.353 -2.246 -4.305 1.00 0.00 N ATOM 164 CA TYR A 14 4.523 -1.916 -3.499 1.00 0.00 C ATOM 165 C TYR A 14 4.689 -2.906 -2.350 1.00 0.00 C ATOM 166 O TYR A 14 5.667 -3.651 -2.293 1.00 0.00 O ATOM 167 CB TYR A 14 4.405 -0.494 -2.949 1.00 0.00 C ATOM 168 CG TYR A 14 4.508 0.577 -4.012 1.00 0.00 C ATOM 169 CD1 TYR A 14 3.375 1.042 -4.669 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.737 1.122 -4.361 1.00 0.00 C ATOM 171 CE1 TYR A 14 3.464 2.020 -5.641 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.835 2.101 -5.331 1.00 0.00 C ATOM 173 CZ TYR A 14 4.696 2.546 -5.968 1.00 0.00 C ATOM 174 OH TYR A 14 4.789 3.520 -6.936 1.00 0.00 O ATOM 0 H TYR A 14 2.464 -2.158 -3.813 1.00 0.00 H new ATOM 0 HA TYR A 14 5.403 -1.979 -4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.451 -0.391 -2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.187 -0.334 -2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.409 0.632 -4.415 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.632 0.774 -3.866 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.574 2.370 -6.142 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.798 2.515 -5.589 1.00 0.00 H new ATOM 0 HH TYR A 14 3.964 4.049 -6.948 1.00 0.00 H new ATOM 184 N CYS A 15 3.725 -2.907 -1.435 1.00 0.00 N ATOM 185 CA CYS A 15 3.761 -3.804 -0.286 1.00 0.00 C ATOM 186 C CYS A 15 2.879 -5.026 -0.523 1.00 0.00 C ATOM 187 O CYS A 15 2.174 -5.111 -1.528 1.00 0.00 O ATOM 188 CB CYS A 15 3.305 -3.068 0.975 1.00 0.00 C ATOM 189 SG CYS A 15 1.520 -2.709 1.022 1.00 0.00 S ATOM 0 H CYS A 15 2.909 -2.296 -1.467 1.00 0.00 H new ATOM 0 HA CYS A 15 4.789 -4.141 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.567 -3.667 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.855 -2.131 1.055 1.00 0.00 H new ATOM 194 N ASP A 16 2.924 -5.970 0.411 1.00 0.00 N ATOM 195 CA ASP A 16 2.129 -7.188 0.306 1.00 0.00 C ATOM 196 C ASP A 16 0.939 -7.144 1.260 1.00 0.00 C ATOM 197 O ASP A 16 0.970 -7.742 2.335 1.00 0.00 O ATOM 198 CB ASP A 16 2.993 -8.414 0.605 1.00 0.00 C ATOM 199 CG ASP A 16 3.755 -8.897 -0.614 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.453 -8.073 -1.242 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.655 -10.098 -0.939 1.00 0.00 O ATOM 0 H ASP A 16 3.503 -5.915 1.249 1.00 0.00 H new ATOM 0 HA ASP A 16 1.752 -7.259 -0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.699 -8.172 1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.359 -9.219 0.976 1.00 0.00 H new ATOM 206 N PHE A 17 -0.108 -6.431 0.859 1.00 0.00 N ATOM 207 CA PHE A 17 -1.307 -6.306 1.679 1.00 0.00 C ATOM 208 C PHE A 17 -2.538 -6.066 0.809 1.00 0.00 C ATOM 209 O PHE A 17 -2.667 -5.020 0.173 1.00 0.00 O ATOM 210 CB PHE A 17 -1.148 -5.164 2.684 1.00 0.00 C ATOM 211 CG PHE A 17 -2.272 -5.076 3.676 1.00 0.00 C ATOM 212 CD1 PHE A 17 -3.549 -4.729 3.266 1.00 0.00 C ATOM 213 CD2 PHE A 17 -2.052 -5.342 5.018 1.00 0.00 C ATOM 214 CE1 PHE A 17 -4.586 -4.647 4.177 1.00 0.00 C ATOM 215 CE2 PHE A 17 -3.085 -5.262 5.933 1.00 0.00 C ATOM 216 CZ PHE A 17 -4.353 -4.915 5.512 1.00 0.00 C ATOM 0 H PHE A 17 -0.150 -5.931 -0.029 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.444 -7.241 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.209 -5.293 3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.078 -4.221 2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.737 -4.520 2.223 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.062 -5.615 5.353 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.577 -4.374 3.845 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.900 -5.471 6.976 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.162 -4.853 6.225 1.00 0.00 H new ATOM 226 N TYR A 18 -3.439 -7.042 0.787 1.00 0.00 N ATOM 227 CA TYR A 18 -4.658 -6.938 -0.006 1.00 0.00 C ATOM 228 C TYR A 18 -5.657 -5.992 0.652 1.00 0.00 C ATOM 229 O TYR A 18 -6.012 -6.158 1.819 1.00 0.00 O ATOM 230 CB TYR A 18 -5.291 -8.319 -0.189 1.00 0.00 C ATOM 231 CG TYR A 18 -4.671 -9.125 -1.308 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.328 -9.481 -1.273 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.428 -9.530 -2.401 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.758 -10.217 -2.294 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.866 -10.268 -3.425 1.00 0.00 C ATOM 236 CZ TYR A 18 -3.531 -10.609 -3.367 1.00 0.00 C ATOM 237 OH TYR A 18 -2.967 -11.342 -4.386 1.00 0.00 O ATOM 0 H TYR A 18 -3.348 -7.914 1.309 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.392 -6.534 -0.983 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.201 -8.877 0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -6.356 -8.198 -0.386 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.720 -9.177 -0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.473 -9.263 -2.451 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.712 -10.484 -2.252 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.469 -10.576 -4.266 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.647 -11.537 -5.064 1.00 0.00 H new ATOM 247 N PHE A 19 -6.108 -4.998 -0.107 1.00 0.00 N ATOM 248 CA PHE A 19 -7.066 -4.023 0.401 1.00 0.00 C ATOM 249 C PHE A 19 -8.425 -4.194 -0.273 1.00 0.00 C ATOM 250 O PHE A 19 -8.598 -5.057 -1.133 1.00 0.00 O ATOM 251 CB PHE A 19 -6.548 -2.601 0.175 1.00 0.00 C ATOM 252 CG PHE A 19 -5.412 -2.226 1.083 1.00 0.00 C ATOM 253 CD1 PHE A 19 -5.657 -1.715 2.347 1.00 0.00 C ATOM 254 CD2 PHE A 19 -4.098 -2.386 0.672 1.00 0.00 C ATOM 255 CE1 PHE A 19 -4.613 -1.368 3.184 1.00 0.00 C ATOM 256 CE2 PHE A 19 -3.050 -2.042 1.505 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.308 -1.533 2.763 1.00 0.00 C ATOM 0 H PHE A 19 -5.825 -4.847 -1.075 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.186 -4.193 1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.223 -2.502 -0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.367 -1.897 0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.675 -1.586 2.682 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.891 -2.784 -0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.818 -0.968 4.166 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.031 -2.171 1.173 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.491 -1.265 3.416 1.00 0.00 H new ATOM 267 N MET A 20 -9.385 -3.365 0.124 1.00 0.00 N ATOM 268 CA MET A 20 -10.727 -3.424 -0.441 1.00 0.00 C ATOM 269 C MET A 20 -10.688 -3.244 -1.955 1.00 0.00 C ATOM 270 O MET A 20 -9.728 -2.698 -2.501 1.00 0.00 O ATOM 271 CB MET A 20 -11.617 -2.351 0.189 1.00 0.00 C ATOM 272 CG MET A 20 -12.349 -2.823 1.435 1.00 0.00 C ATOM 273 SD MET A 20 -13.743 -3.901 1.054 1.00 0.00 S ATOM 274 CE MET A 20 -14.854 -2.748 0.252 1.00 0.00 C ATOM 0 H MET A 20 -9.258 -2.645 0.835 1.00 0.00 H new ATOM 0 HA MET A 20 -11.144 -4.407 -0.220 1.00 0.00 H new ATOM 0 HB2 MET A 20 -11.005 -1.486 0.443 1.00 0.00 H new ATOM 0 HB3 MET A 20 -12.348 -2.018 -0.548 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.651 -3.353 2.083 1.00 0.00 H new ATOM 0 HG3 MET A 20 -12.706 -1.957 1.992 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.869 -3.145 0.276 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.826 -1.792 0.775 1.00 0.00 H new ATOM 0 HE3 MET A 20 -14.544 -2.605 -0.783 1.00 0.00 H new ATOM 284 N LYS A 21 -11.736 -3.705 -2.629 1.00 0.00 N ATOM 285 CA LYS A 21 -11.822 -3.594 -4.081 1.00 0.00 C ATOM 286 C LYS A 21 -12.105 -2.155 -4.500 1.00 0.00 C ATOM 287 O LYS A 21 -11.461 -1.624 -5.404 1.00 0.00 O ATOM 288 CB LYS A 21 -12.917 -4.518 -4.619 1.00 0.00 C ATOM 289 CG LYS A 21 -14.287 -4.250 -4.022 1.00 0.00 C ATOM 290 CD LYS A 21 -15.268 -5.362 -4.356 1.00 0.00 C ATOM 291 CE LYS A 21 -16.558 -5.224 -3.561 1.00 0.00 C ATOM 292 NZ LYS A 21 -17.289 -3.973 -3.904 1.00 0.00 N ATOM 0 H LYS A 21 -12.538 -4.159 -2.193 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.862 -3.894 -4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.974 -4.408 -5.702 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.639 -5.553 -4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.201 -4.153 -2.940 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.669 -3.301 -4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.493 -5.342 -5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.810 -6.328 -4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.199 -6.084 -3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.330 -5.231 -2.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -18.178 -3.932 -3.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.701 -3.150 -3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.499 -3.962 -4.922 1.00 0.00 H new ATOM 306 N ASN A 22 -13.072 -1.529 -3.837 1.00 0.00 N ATOM 307 CA ASN A 22 -13.439 -0.151 -4.141 1.00 0.00 C ATOM 308 C ASN A 22 -12.214 0.659 -4.557 1.00 0.00 C ATOM 309 O ASN A 22 -12.154 1.188 -5.666 1.00 0.00 O ATOM 310 CB ASN A 22 -14.107 0.501 -2.928 1.00 0.00 C ATOM 311 CG ASN A 22 -14.715 1.850 -3.259 1.00 0.00 C ATOM 312 OD1 ASN A 22 -14.002 2.841 -3.423 1.00 0.00 O ATOM 313 ND2 ASN A 22 -16.038 1.895 -3.357 1.00 0.00 N ATOM 0 H ASN A 22 -13.615 -1.954 -3.086 1.00 0.00 H new ATOM 0 HA ASN A 22 -14.144 -0.164 -4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -14.884 -0.161 -2.545 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.371 0.622 -2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -16.503 2.776 -3.576 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -16.589 1.049 -3.213 1.00 0.00 H new ATOM 320 N GLY A 23 -11.239 0.751 -3.658 1.00 0.00 N ATOM 321 CA GLY A 23 -10.029 1.498 -3.949 1.00 0.00 C ATOM 322 C GLY A 23 -10.042 2.885 -3.339 1.00 0.00 C ATOM 323 O GLY A 23 -9.544 3.839 -3.938 1.00 0.00 O ATOM 0 H GLY A 23 -11.265 0.322 -2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.167 0.947 -3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.908 1.581 -5.029 1.00 0.00 H new ATOM 327 N SER A 24 -10.615 2.999 -2.145 1.00 0.00 N ATOM 328 CA SER A 24 -10.696 4.282 -1.456 1.00 0.00 C ATOM 329 C SER A 24 -9.493 4.483 -0.539 1.00 0.00 C ATOM 330 O SER A 24 -8.909 5.565 -0.491 1.00 0.00 O ATOM 331 CB SER A 24 -11.990 4.368 -0.645 1.00 0.00 C ATOM 332 OG SER A 24 -11.957 5.462 0.255 1.00 0.00 O ATOM 0 H SER A 24 -11.030 2.219 -1.635 1.00 0.00 H new ATOM 0 HA SER A 24 -10.694 5.071 -2.208 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.839 4.474 -1.320 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.137 3.441 -0.090 1.00 0.00 H new ATOM 0 HG SER A 24 -12.796 5.496 0.760 1.00 0.00 H new ATOM 338 N ASP A 25 -9.130 3.432 0.188 1.00 0.00 N ATOM 339 CA ASP A 25 -7.996 3.491 1.104 1.00 0.00 C ATOM 340 C ASP A 25 -6.706 3.087 0.397 1.00 0.00 C ATOM 341 O ASP A 25 -5.621 3.556 0.747 1.00 0.00 O ATOM 342 CB ASP A 25 -8.239 2.581 2.309 1.00 0.00 C ATOM 343 CG ASP A 25 -9.623 2.761 2.900 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.065 3.921 3.036 1.00 0.00 O ATOM 345 OD2 ASP A 25 -10.265 1.741 3.226 1.00 0.00 O ATOM 0 H ASP A 25 -9.604 2.529 0.161 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.893 4.519 1.451 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.108 1.542 2.008 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.491 2.788 3.074 1.00 0.00 H new ATOM 350 N LEU A 26 -6.829 2.215 -0.597 1.00 0.00 N ATOM 351 CA LEU A 26 -5.673 1.747 -1.352 1.00 0.00 C ATOM 352 C LEU A 26 -5.138 2.845 -2.266 1.00 0.00 C ATOM 353 O LEU A 26 -3.927 3.032 -2.384 1.00 0.00 O ATOM 354 CB LEU A 26 -6.044 0.515 -2.180 1.00 0.00 C ATOM 355 CG LEU A 26 -5.102 0.174 -3.335 1.00 0.00 C ATOM 356 CD1 LEU A 26 -3.799 -0.408 -2.808 1.00 0.00 C ATOM 357 CD2 LEU A 26 -5.770 -0.796 -4.299 1.00 0.00 C ATOM 0 H LEU A 26 -7.719 1.818 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.891 1.478 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.094 -0.345 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.045 0.662 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.873 1.093 -3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.141 -0.644 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.312 0.319 -2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.008 -1.316 -2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.085 -1.028 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.029 -1.714 -3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.675 -0.342 -4.703 1.00 0.00 H new ATOM 369 N GLN A 27 -6.049 3.569 -2.908 1.00 0.00 N ATOM 370 CA GLN A 27 -5.668 4.650 -3.810 1.00 0.00 C ATOM 371 C GLN A 27 -4.721 5.626 -3.120 1.00 0.00 C ATOM 372 O GLN A 27 -3.736 6.071 -3.709 1.00 0.00 O ATOM 373 CB GLN A 27 -6.912 5.391 -4.305 1.00 0.00 C ATOM 374 CG GLN A 27 -7.667 6.117 -3.204 1.00 0.00 C ATOM 375 CD GLN A 27 -8.798 6.972 -3.738 1.00 0.00 C ATOM 376 OE1 GLN A 27 -9.973 6.660 -3.543 1.00 0.00 O ATOM 377 NE2 GLN A 27 -8.450 8.060 -4.416 1.00 0.00 N ATOM 0 H GLN A 27 -7.055 3.427 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.150 4.212 -4.664 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.616 6.112 -5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.583 4.678 -4.784 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.069 5.387 -2.502 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.973 6.746 -2.647 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.464 8.281 -4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.169 8.674 -4.798 1.00 0.00 H new ATOM 386 N ARG A 28 -5.027 5.955 -1.869 1.00 0.00 N ATOM 387 CA ARG A 28 -4.204 6.881 -1.100 1.00 0.00 C ATOM 388 C ARG A 28 -2.977 6.173 -0.532 1.00 0.00 C ATOM 389 O ARG A 28 -1.886 6.742 -0.483 1.00 0.00 O ATOM 390 CB ARG A 28 -5.020 7.500 0.036 1.00 0.00 C ATOM 391 CG ARG A 28 -5.436 6.500 1.102 1.00 0.00 C ATOM 392 CD ARG A 28 -6.163 7.182 2.251 1.00 0.00 C ATOM 393 NE ARG A 28 -6.807 6.218 3.139 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.146 5.465 4.011 1.00 0.00 C ATOM 395 NH1 ARG A 28 -4.828 5.564 4.112 1.00 0.00 N ATOM 396 NH2 ARG A 28 -6.803 4.611 4.785 1.00 0.00 N ATOM 0 H ARG A 28 -5.838 5.594 -1.367 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.869 7.673 -1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.435 8.293 0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.913 7.966 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.083 5.742 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.554 5.984 1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.456 7.784 2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.913 7.864 1.851 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.821 6.117 3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.319 6.220 3.519 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.323 4.985 4.782 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.817 4.532 4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.294 4.033 5.454 1.00 0.00 H new ATOM 410 N HIS A 29 -3.164 4.929 -0.101 1.00 0.00 N ATOM 411 CA HIS A 29 -2.073 4.144 0.464 1.00 0.00 C ATOM 412 C HIS A 29 -0.935 3.991 -0.542 1.00 0.00 C ATOM 413 O HIS A 29 0.239 4.072 -0.182 1.00 0.00 O ATOM 414 CB HIS A 29 -2.577 2.766 0.894 1.00 0.00 C ATOM 415 CG HIS A 29 -1.480 1.784 1.165 1.00 0.00 C ATOM 416 ND1 HIS A 29 -1.073 1.442 2.437 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.704 1.067 0.318 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.093 0.559 2.361 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.150 0.314 1.086 1.00 0.00 N ATOM 0 H HIS A 29 -4.061 4.444 -0.132 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.693 4.673 1.338 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.186 2.875 1.792 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.226 2.367 0.115 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.467 1.813 3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.748 1.084 -0.761 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.422 0.113 3.199 1.00 0.00 H new ATOM 427 N ILE A 30 -1.293 3.769 -1.802 1.00 0.00 N ATOM 428 CA ILE A 30 -0.302 3.605 -2.859 1.00 0.00 C ATOM 429 C ILE A 30 0.521 4.876 -3.042 1.00 0.00 C ATOM 430 O ILE A 30 1.744 4.861 -2.899 1.00 0.00 O ATOM 431 CB ILE A 30 -0.965 3.238 -4.200 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.569 1.835 -4.127 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.047 3.327 -5.333 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.104 1.338 -5.452 1.00 0.00 C ATOM 0 H ILE A 30 -2.261 3.699 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 30 0.355 2.791 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.767 3.949 -4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.811 1.140 -3.767 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.376 1.833 -3.395 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.436 3.065 -6.274 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.435 4.344 -5.395 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.868 2.636 -5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.517 0.337 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -2.885 2.011 -5.804 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.295 1.307 -6.182 1.00 0.00 H new ATOM 446 N TRP A 31 -0.157 5.973 -3.358 1.00 0.00 N ATOM 447 CA TRP A 31 0.511 7.253 -3.559 1.00 0.00 C ATOM 448 C TRP A 31 1.592 7.475 -2.507 1.00 0.00 C ATOM 449 O TRP A 31 2.659 8.011 -2.803 1.00 0.00 O ATOM 450 CB TRP A 31 -0.505 8.396 -3.512 1.00 0.00 C ATOM 451 CG TRP A 31 -1.126 8.694 -4.844 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.505 8.672 -6.060 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.487 9.060 -5.092 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.400 9.002 -7.050 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.622 9.244 -6.482 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.606 9.248 -4.276 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.831 9.608 -7.070 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.804 9.610 -4.861 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.909 9.786 -6.247 1.00 0.00 C ATOM 0 H TRP A 31 -1.169 6.002 -3.481 1.00 0.00 H new ATOM 0 HA TRP A 31 0.984 7.236 -4.541 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.292 8.144 -2.801 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.013 9.295 -3.139 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.535 8.431 -6.220 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.188 9.058 -8.046 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.535 9.113 -3.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.914 9.745 -8.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.674 9.760 -4.239 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.860 10.068 -6.674 1.00 0.00 H new ATOM 470 N ALA A 32 1.309 7.058 -1.277 1.00 0.00 N ATOM 471 CA ALA A 32 2.258 7.209 -0.182 1.00 0.00 C ATOM 472 C ALA A 32 3.588 6.539 -0.511 1.00 0.00 C ATOM 473 O ALA A 32 4.649 7.150 -0.390 1.00 0.00 O ATOM 474 CB ALA A 32 1.678 6.633 1.102 1.00 0.00 C ATOM 0 H ALA A 32 0.430 6.613 -1.015 1.00 0.00 H new ATOM 0 HA ALA A 32 2.443 8.274 -0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.398 6.752 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.757 7.160 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.463 5.574 0.961 1.00 0.00 H new ATOM 480 N HIS A 33 3.522 5.278 -0.928 1.00 0.00 N ATOM 481 CA HIS A 33 4.722 4.525 -1.274 1.00 0.00 C ATOM 482 C HIS A 33 5.725 5.409 -2.010 1.00 0.00 C ATOM 483 O HIS A 33 6.905 5.445 -1.662 1.00 0.00 O ATOM 484 CB HIS A 33 4.359 3.317 -2.139 1.00 0.00 C ATOM 485 CG HIS A 33 3.962 2.110 -1.346 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.851 1.390 -0.575 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.763 1.498 -1.205 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.216 0.387 0.004 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.947 0.430 -0.362 1.00 0.00 N ATOM 0 H HIS A 33 2.651 4.757 -1.034 1.00 0.00 H new ATOM 0 HA HIS A 33 5.182 4.176 -0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.540 3.590 -2.804 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.211 3.063 -2.770 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.844 1.599 -0.469 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.834 1.795 -1.669 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.659 -0.344 0.664 1.00 0.00 H new ATOM 497 N GLU A 34 5.247 6.118 -3.027 1.00 0.00 N ATOM 498 CA GLU A 34 6.103 7.000 -3.812 1.00 0.00 C ATOM 499 C GLU A 34 6.585 8.179 -2.972 1.00 0.00 C ATOM 500 O GLU A 34 7.786 8.394 -2.815 1.00 0.00 O ATOM 501 CB GLU A 34 5.354 7.510 -5.045 1.00 0.00 C ATOM 502 CG GLU A 34 5.044 6.424 -6.061 1.00 0.00 C ATOM 503 CD GLU A 34 6.186 6.187 -7.030 1.00 0.00 C ATOM 504 OE1 GLU A 34 7.345 6.103 -6.572 1.00 0.00 O ATOM 505 OE2 GLU A 34 5.921 6.086 -8.246 1.00 0.00 O ATOM 0 H GLU A 34 4.272 6.099 -3.327 1.00 0.00 H new ATOM 0 HA GLU A 34 6.972 6.427 -4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.421 7.975 -4.726 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.949 8.286 -5.526 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.819 5.495 -5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.150 6.699 -6.620 1.00 0.00 H new ATOM 512 N GLY A 35 5.637 8.941 -2.434 1.00 0.00 N ATOM 513 CA GLY A 35 5.984 10.090 -1.617 1.00 0.00 C ATOM 514 C GLY A 35 5.028 11.250 -1.813 1.00 0.00 C ATOM 515 O GLY A 35 5.427 12.323 -2.267 1.00 0.00 O ATOM 0 H GLY A 35 4.636 8.783 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.986 9.798 -0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.996 10.412 -1.860 1.00 0.00 H new ATOM 519 N VAL A 36 3.762 11.036 -1.472 1.00 0.00 N ATOM 520 CA VAL A 36 2.746 12.072 -1.614 1.00 0.00 C ATOM 521 C VAL A 36 2.020 12.315 -0.295 1.00 0.00 C ATOM 522 O VAL A 36 1.669 11.372 0.416 1.00 0.00 O ATOM 523 CB VAL A 36 1.713 11.702 -2.695 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.635 12.771 -2.792 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.398 11.501 -4.038 1.00 0.00 C ATOM 0 H VAL A 36 3.415 10.154 -1.095 1.00 0.00 H new ATOM 0 HA VAL A 36 3.264 12.983 -1.914 1.00 0.00 H new ATOM 0 HB VAL A 36 1.236 10.764 -2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.086 12.492 -3.561 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.125 12.862 -1.833 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.092 13.726 -3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.654 11.240 -4.791 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.903 12.422 -4.331 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.129 10.697 -3.957 1.00 0.00 H new ATOM 535 N LYS A 37 1.798 13.584 0.027 1.00 0.00 N ATOM 536 CA LYS A 37 1.112 13.953 1.260 1.00 0.00 C ATOM 537 C LYS A 37 -0.050 13.004 1.541 1.00 0.00 C ATOM 538 O LYS A 37 -0.488 12.913 2.686 1.00 0.00 O ATOM 539 CB LYS A 37 0.599 15.392 1.172 1.00 0.00 C ATOM 540 CG LYS A 37 0.542 16.100 2.514 1.00 0.00 C ATOM 541 CD LYS A 37 -0.800 15.894 3.197 1.00 0.00 C ATOM 542 CE LYS A 37 -1.052 16.951 4.261 1.00 0.00 C ATOM 543 NZ LYS A 37 -1.243 18.303 3.666 1.00 0.00 N ATOM 0 H LYS A 37 2.083 14.376 -0.549 1.00 0.00 H new ATOM 0 HA LYS A 37 1.826 13.878 2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.243 15.958 0.499 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.398 15.387 0.730 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.339 15.728 3.157 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.719 17.166 2.372 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.597 15.927 2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.830 14.904 3.652 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.936 16.681 4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.212 16.975 4.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.764 18.906 4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.315 18.729 3.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.783 18.220 2.781 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.305 -0.728 -0.217 1.00 0.00 ZN