USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=14 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 NoAdj-H: A 13 LYS HZ1 : A 13 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 13 LYS HZ2 : A 13 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 13 LYS HZ3 : A 13 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 32 LYS HZ2 : A 32 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 32 LYS HZ3 : A 32 LYS NZ : cyclic :(NH2R) USER MOD Single : A 3 THR OG1 : rot 59:sc= 0.277 USER MOD Single : A 9 GLN : amide:sc= -0.795 K(o=-0.8,f=-7.4!) USER MOD Single : A 10 CYS SG : rot 35:sc= -37.5! USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -37! (180deg=-38.5!) USER MOD Single : A 17 THR OG1 : rot -9:sc= 0.402! USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 171:sc= -40! (180deg=-40.1!) 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 54:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -7.6! C(o=-7.6!,f=-7.1!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 62:sc= -9.44! USER MOD Single : A 32 LYS NZ :NH3+ -122:sc= -6.61! (180deg=-7.34!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 133:sc= -39! USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.434 -6.343 3.225 1.00 0.73 N ATOM 12 CA THR A 2 -1.490 -7.126 3.464 1.00 1.33 C ATOM 13 C THR A 2 -0.478 -8.201 3.217 1.00 1.35 C ATOM 14 O THR A 2 -0.528 -9.049 3.453 1.00 2.08 O ATOM 15 CB THR A 2 -2.313 -7.114 3.213 1.00 2.38 C ATOM 16 OG1 THR A 2 -2.616 -7.352 3.600 1.00 3.11 O ATOM 17 CG2 THR A 2 -2.729 -7.616 2.361 1.00 2.68 C ATOM 0 HA THR A 2 -1.207 -7.460 4.462 1.00 1.33 H new ATOM 0 HB THR A 2 -2.329 -6.051 2.974 1.00 2.38 H new ATOM 0 HG21 THR A 2 -3.798 -7.412 2.304 1.00 2.68 H new ATOM 0 HG22 THR A 2 -2.242 -7.257 1.454 1.00 2.68 H new ATOM 0 HG23 THR A 2 -2.570 -8.690 2.458 1.00 2.68 H new ATOM 25 N THR A 3 0.417 -8.132 2.745 1.00 0.81 N ATOM 26 CA THR A 3 1.440 -9.089 2.463 1.00 0.84 C ATOM 27 C THR A 3 2.608 -8.894 3.381 1.00 0.82 C ATOM 28 O THR A 3 2.618 -9.395 4.450 1.00 1.00 O ATOM 29 CB THR A 3 1.790 -8.976 1.014 1.00 0.87 C ATOM 30 OG1 THR A 3 0.707 -9.212 0.365 1.00 1.08 O ATOM 31 CG2 THR A 3 2.645 -9.971 0.562 1.00 1.07 C ATOM 0 HA THR A 3 1.094 -10.106 2.648 1.00 0.84 H new ATOM 0 HB THR A 3 2.252 -7.998 0.876 1.00 0.87 H new ATOM 0 HG1 THR A 3 0.018 -8.568 0.632 1.00 1.08 H new ATOM 0 HG21 THR A 3 2.851 -9.820 -0.498 1.00 1.07 H new ATOM 0 HG22 THR A 3 3.579 -9.931 1.123 1.00 1.07 H new ATOM 0 HG23 THR A 3 2.177 -10.945 0.705 1.00 1.07 H new ATOM 39 N GLY A 4 3.568 -8.167 2.931 1.00 0.71 N ATOM 40 CA GLY A 4 4.741 -7.899 3.698 1.00 0.76 C ATOM 41 C GLY A 4 4.959 -6.434 3.887 1.00 0.59 C ATOM 42 O GLY A 4 4.163 -5.765 4.510 1.00 0.64 O ATOM 0 H GLY A 4 3.565 -7.734 2.008 1.00 0.71 H new ATOM 0 HA2 GLY A 4 4.657 -8.382 4.671 1.00 0.76 H new ATOM 0 HA3 GLY A 4 5.608 -8.334 3.200 1.00 0.76 H new ATOM 46 N PRO A 5 6.072 -5.966 3.324 1.00 0.53 N ATOM 47 CA PRO A 5 6.406 -4.592 3.424 1.00 0.57 C ATOM 48 C PRO A 5 5.534 -3.748 2.532 1.00 0.49 C ATOM 49 O PRO A 5 5.748 -2.625 2.365 1.00 0.71 O ATOM 50 CB PRO A 5 7.861 -4.537 3.075 1.00 0.70 C ATOM 51 CG PRO A 5 8.175 -5.802 2.358 1.00 0.67 C ATOM 52 CD PRO A 5 7.037 -6.728 2.580 1.00 0.58 C ATOM 0 HA PRO A 5 6.232 -4.179 4.418 1.00 0.57 H new ATOM 0 HB2 PRO A 5 8.076 -3.672 2.447 1.00 0.70 H new ATOM 0 HB3 PRO A 5 8.471 -4.439 3.973 1.00 0.70 H new ATOM 0 HG2 PRO A 5 8.317 -5.616 1.293 1.00 0.67 H new ATOM 0 HG3 PRO A 5 9.102 -6.236 2.732 1.00 0.67 H new ATOM 0 HD2 PRO A 5 6.621 -7.075 1.634 1.00 0.58 H new ATOM 0 HD3 PRO A 5 7.351 -7.613 3.133 1.00 0.58 H new ATOM 60 N CYS A 6 4.569 -4.324 1.981 1.00 0.40 N ATOM 61 CA CYS A 6 3.665 -3.640 1.109 1.00 0.48 C ATOM 62 C CYS A 6 4.467 -3.060 -0.001 1.00 0.73 C ATOM 63 O CYS A 6 4.413 -3.185 -0.671 1.00 1.58 O ATOM 64 CB CYS A 6 2.844 -2.596 1.821 1.00 0.45 C ATOM 65 SG CYS A 6 3.646 -1.010 2.056 1.00 0.57 S ATOM 0 H CYS A 6 4.355 -5.313 2.109 1.00 0.40 H new ATOM 0 HA CYS A 6 2.933 -4.346 0.717 1.00 0.48 H new ATOM 0 HB2 CYS A 6 1.923 -2.438 1.259 1.00 0.45 H new ATOM 0 HB3 CYS A 6 2.559 -2.987 2.798 1.00 0.45 H new ATOM 70 N CYS A 7 5.194 -2.435 -0.163 1.00 0.44 N ATOM 71 CA CYS A 7 6.007 -1.836 -1.181 1.00 0.47 C ATOM 72 C CYS A 7 6.457 -2.921 -2.131 1.00 0.59 C ATOM 73 O CYS A 7 7.491 -3.370 -2.039 1.00 0.94 O ATOM 74 CB CYS A 7 7.187 -1.089 -0.592 1.00 0.48 C ATOM 75 SG CYS A 7 7.042 0.702 -0.602 1.00 0.59 S ATOM 0 HA CYS A 7 5.420 -1.095 -1.723 1.00 0.47 H new ATOM 0 HB2 CYS A 7 7.329 -1.420 0.437 1.00 0.48 H new ATOM 0 HB3 CYS A 7 8.085 -1.368 -1.144 1.00 0.48 H new ATOM 80 N ARG A 8 5.657 -3.313 -3.023 1.00 0.48 N ATOM 81 CA ARG A 8 5.959 -4.338 -3.989 1.00 0.58 C ATOM 82 C ARG A 8 5.138 -5.569 -3.733 1.00 0.60 C ATOM 83 O ARG A 8 5.093 -6.453 -4.527 1.00 0.78 O ATOM 84 CB ARG A 8 7.414 -4.710 -3.957 1.00 0.70 C ATOM 85 CG ARG A 8 7.920 -5.229 -4.562 1.00 1.05 C ATOM 86 CD ARG A 8 8.027 -5.010 -5.878 1.00 1.30 C ATOM 87 NE ARG A 8 8.396 -5.408 -6.392 1.00 1.93 N ATOM 88 CZ ARG A 8 8.541 -5.526 -7.371 1.00 2.40 C ATOM 89 NH1 ARG A 8 8.345 -5.276 -7.952 1.00 2.44 N ATOM 90 NH2 ARG A 8 8.874 -5.890 -7.753 1.00 3.30 N ATOM 0 H ARG A 8 4.719 -2.926 -3.129 1.00 0.48 H new ATOM 0 HA ARG A 8 5.717 -3.933 -4.971 1.00 0.58 H new ATOM 0 HB2 ARG A 8 7.940 -3.757 -3.907 1.00 0.70 H new ATOM 0 HB3 ARG A 8 7.551 -5.201 -2.993 1.00 0.70 H new ATOM 0 HG2 ARG A 8 8.940 -5.222 -4.177 1.00 1.05 H new ATOM 0 HG3 ARG A 8 7.548 -6.248 -4.461 1.00 1.05 H new ATOM 0 HD2 ARG A 8 6.999 -4.971 -6.239 1.00 1.30 H new ATOM 0 HD3 ARG A 8 8.432 -4.002 -5.961 1.00 1.30 H new ATOM 0 HE ARG A 8 8.972 -6.094 -5.904 1.00 1.93 H new ATOM 0 HH11 ARG A 8 7.671 -4.510 -7.977 1.00 2.44 H new ATOM 0 HH12 ARG A 8 8.717 -5.656 -8.822 1.00 2.44 H new ATOM 0 HH21 ARG A 8 9.484 -6.611 -7.367 1.00 3.30 H new ATOM 0 HH22 ARG A 8 8.808 -5.764 -8.763 1.00 3.30 H new ATOM 104 N GLN A 9 4.510 -5.589 -2.624 1.00 0.61 N ATOM 105 CA GLN A 9 3.694 -6.697 -2.253 1.00 0.78 C ATOM 106 C GLN A 9 2.452 -6.271 -1.623 1.00 0.86 C ATOM 107 O GLN A 9 1.844 -6.348 -1.807 1.00 1.73 O ATOM 108 CB GLN A 9 4.398 -7.595 -1.389 1.00 1.01 C ATOM 109 CG GLN A 9 5.242 -8.446 -2.097 1.00 1.26 C ATOM 110 CD GLN A 9 5.231 -9.572 -1.906 1.00 1.72 C ATOM 111 OE1 GLN A 9 4.881 -9.786 -1.569 1.00 2.31 O ATOM 112 NE2 GLN A 9 5.635 -10.278 -2.140 1.00 2.06 N ATOM 0 H GLN A 9 4.541 -4.837 -1.936 1.00 0.61 H new ATOM 0 HA GLN A 9 3.443 -7.222 -3.174 1.00 0.78 H new ATOM 0 HB2 GLN A 9 4.982 -7.022 -0.669 1.00 1.01 H new ATOM 0 HB3 GLN A 9 3.681 -8.187 -0.819 1.00 1.01 H new ATOM 0 HG2 GLN A 9 5.030 -8.299 -3.156 1.00 1.26 H new ATOM 0 HG3 GLN A 9 6.262 -8.102 -1.925 1.00 1.26 H new ATOM 0 HE21 GLN A 9 6.402 -10.228 -2.810 1.00 2.06 H new ATOM 0 HE22 GLN A 9 5.355 -11.179 -1.752 1.00 2.06 H new ATOM 121 N CYS A 10 2.113 -5.834 -0.892 1.00 0.61 N ATOM 122 CA CYS A 10 0.955 -5.397 -0.235 1.00 0.73 C ATOM 123 C CYS A 10 0.551 -4.040 -0.703 1.00 0.61 C ATOM 124 O CYS A 10 -0.426 -3.662 -0.464 1.00 0.93 O ATOM 125 CB CYS A 10 1.135 -5.409 1.188 1.00 1.06 C ATOM 126 SG CYS A 10 0.701 -5.335 2.131 1.00 1.39 S ATOM 0 HA CYS A 10 0.152 -6.092 -0.482 1.00 0.73 H new ATOM 0 HB2 CYS A 10 1.640 -6.369 1.297 1.00 1.06 H new ATOM 0 HB3 CYS A 10 1.897 -4.635 1.279 1.00 1.06 H new ATOM 0 HG CYS A 10 -0.485 -5.868 2.106 1.00 1.39 H new ATOM 131 N LYS A 11 1.324 -3.345 -1.362 1.00 0.55 N ATOM 132 CA LYS A 11 1.058 -2.038 -1.866 1.00 0.46 C ATOM 133 C LYS A 11 0.715 -2.125 -3.328 1.00 0.40 C ATOM 134 O LYS A 11 1.014 -1.279 -4.062 1.00 0.56 O ATOM 135 CB LYS A 11 2.209 -1.133 -1.571 1.00 0.50 C ATOM 136 CG LYS A 11 2.957 -0.879 -2.656 1.00 0.65 C ATOM 137 CD LYS A 11 2.842 -0.109 -3.511 1.00 1.07 C ATOM 138 CE LYS A 11 2.845 -0.143 -4.722 1.00 1.38 C ATOM 139 NZ LYS A 11 2.443 -0.184 -5.213 1.00 2.21 N ATOM 0 H LYS A 11 2.259 -3.671 -1.608 1.00 0.55 H new ATOM 0 HA LYS A 11 0.193 -1.601 -1.367 1.00 0.46 H new ATOM 0 HB2 LYS A 11 1.833 -0.194 -1.165 1.00 0.50 H new ATOM 0 HB3 LYS A 11 2.834 -1.585 -0.801 1.00 0.50 H new ATOM 0 HG2 LYS A 11 3.949 -0.678 -2.252 1.00 0.65 H new ATOM 0 HG3 LYS A 11 3.011 -1.839 -3.170 1.00 0.65 H new ATOM 0 HD2 LYS A 11 1.887 0.365 -3.284 1.00 1.07 H new ATOM 0 HD3 LYS A 11 3.620 0.620 -3.287 1.00 1.07 H new ATOM 0 HE2 LYS A 11 3.395 0.766 -4.965 1.00 1.38 H new ATOM 0 HE3 LYS A 11 3.513 -0.982 -4.916 1.00 1.38 H new ATOM 0 HZ1 LYS A 11 2.946 -0.558 -6.043 1.00 2.21 H new ATOM 0 HZ2 LYS A 11 1.659 -0.821 -4.967 1.00 2.21 H new ATOM 0 HZ3 LYS A 11 2.066 0.760 -5.433 1.00 2.21 H new ATOM 153 N LEU A 12 0.094 -3.154 -3.705 1.00 0.51 N ATOM 154 CA LEU A 12 -0.293 -3.362 -5.066 1.00 0.59 C ATOM 155 C LEU A 12 -1.076 -2.165 -5.554 1.00 0.57 C ATOM 156 O LEU A 12 -1.229 -1.972 -6.722 1.00 0.75 O ATOM 157 CB LEU A 12 -1.032 -4.657 -5.211 1.00 0.78 C ATOM 158 CG LEU A 12 -2.417 -4.715 -4.692 1.00 0.79 C ATOM 159 CD1 LEU A 12 -3.378 -4.500 -5.736 1.00 1.02 C ATOM 160 CD2 LEU A 12 -2.689 -5.961 -3.983 1.00 0.98 C ATOM 0 H LEU A 12 -0.178 -3.910 -3.076 1.00 0.51 H new ATOM 0 HA LEU A 12 0.590 -3.449 -5.700 1.00 0.59 H new ATOM 0 HB2 LEU A 12 -1.059 -4.912 -6.270 1.00 0.78 H new ATOM 0 HB3 LEU A 12 -0.452 -5.433 -4.711 1.00 0.78 H new ATOM 0 HG LEU A 12 -2.514 -3.904 -3.970 1.00 0.79 H new ATOM 0 HD11 LEU A 12 -4.384 -4.549 -5.320 1.00 1.02 H new ATOM 0 HD12 LEU A 12 -3.217 -3.518 -6.182 1.00 1.02 H new ATOM 0 HD13 LEU A 12 -3.263 -5.269 -6.500 1.00 1.02 H new ATOM 0 HD21 LEU A 12 -3.717 -5.957 -3.621 1.00 0.98 H new ATOM 0 HD22 LEU A 12 -2.546 -6.803 -4.660 1.00 0.98 H new ATOM 0 HD23 LEU A 12 -2.007 -6.055 -3.138 1.00 0.98 H new ATOM 172 N LYS A 13 -1.553 -1.392 -4.635 1.00 0.50 N ATOM 173 CA LYS A 13 -2.317 -0.219 -4.957 1.00 0.56 C ATOM 174 C LYS A 13 -1.495 0.707 -5.813 1.00 0.59 C ATOM 175 O LYS A 13 -0.311 0.532 -5.935 1.00 0.64 O ATOM 176 CB LYS A 13 -2.837 0.430 -3.708 1.00 0.68 C ATOM 177 CG LYS A 13 -2.543 0.182 -2.654 1.00 0.92 C ATOM 178 CD LYS A 13 -1.893 -0.379 -1.717 1.00 0.51 C ATOM 179 CE LYS A 13 -2.223 -1.085 -1.889 1.00 1.43 C ATOM 180 NZ LYS A 13 -3.204 -0.706 -1.565 1.00 2.10 N ATOM 0 H LYS A 13 -1.427 -1.551 -3.635 1.00 0.50 H new ATOM 0 HA LYS A 13 -3.194 -0.496 -5.542 1.00 0.56 H new ATOM 0 HB2 LYS A 13 -2.632 1.494 -3.825 1.00 0.68 H new ATOM 0 HB3 LYS A 13 -3.920 0.308 -3.745 1.00 0.68 H new ATOM 0 HG2 LYS A 13 -2.381 1.208 -2.323 1.00 0.92 H new ATOM 0 HG3 LYS A 13 -3.536 -0.110 -2.311 1.00 0.92 H new ATOM 0 HD2 LYS A 13 -0.810 -0.344 -1.832 1.00 0.51 H new ATOM 0 HD3 LYS A 13 -2.120 -0.003 -0.719 1.00 0.51 H new ATOM 0 HE2 LYS A 13 -2.167 -1.374 -2.939 1.00 1.43 H new ATOM 0 HE3 LYS A 13 -1.841 -1.924 -1.307 1.00 1.43 H new ATOM 194 N PRO A 14 -2.173 1.699 -6.397 1.00 0.69 N ATOM 195 CA PRO A 14 -1.519 2.654 -7.237 1.00 0.83 C ATOM 196 C PRO A 14 -0.724 3.650 -6.440 1.00 0.83 C ATOM 197 O PRO A 14 -0.806 4.565 -6.468 1.00 1.39 O ATOM 198 CB PRO A 14 -2.612 3.295 -8.018 1.00 1.00 C ATOM 199 CG PRO A 14 -3.868 3.010 -7.272 1.00 0.98 C ATOM 200 CD PRO A 14 -3.577 1.937 -6.274 1.00 0.79 C ATOM 0 HA PRO A 14 -0.786 2.183 -7.893 1.00 0.83 H new ATOM 0 HB2 PRO A 14 -2.448 4.369 -8.111 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -2.658 2.891 -9.029 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -4.227 3.909 -6.771 1.00 0.98 H new ATOM 0 HG3 PRO A 14 -4.654 2.691 -7.956 1.00 0.98 H new ATOM 0 HD2 PRO A 14 -3.838 2.254 -5.264 1.00 0.79 H new ATOM 0 HD3 PRO A 14 -4.152 1.035 -6.484 1.00 0.79 H new ATOM 208 N ALA A 15 0.028 3.436 -5.749 1.00 0.70 N ATOM 209 CA ALA A 15 0.837 4.303 -4.946 1.00 0.71 C ATOM 210 C ALA A 15 -0.007 5.346 -4.305 1.00 0.59 C ATOM 211 O ALA A 15 -0.773 5.959 -4.907 1.00 0.80 O ATOM 212 CB ALA A 15 1.903 4.903 -5.781 1.00 0.94 C ATOM 0 HA ALA A 15 1.311 3.728 -4.150 1.00 0.71 H new ATOM 0 HB1 ALA A 15 2.517 5.562 -5.168 1.00 0.94 H new ATOM 0 HB2 ALA A 15 2.526 4.112 -6.200 1.00 0.94 H new ATOM 0 HB3 ALA A 15 1.452 5.476 -6.591 1.00 0.94 H new ATOM 218 N GLY A 16 0.162 5.517 -3.091 1.00 0.52 N ATOM 219 CA GLY A 16 -0.576 6.475 -2.362 1.00 0.62 C ATOM 220 C GLY A 16 0.277 7.266 -1.464 1.00 0.77 C ATOM 221 O GLY A 16 0.636 7.872 -1.670 1.00 1.50 O ATOM 0 H GLY A 16 0.834 4.991 -2.532 1.00 0.52 H new ATOM 0 HA2 GLY A 16 -1.087 7.142 -3.056 1.00 0.62 H new ATOM 0 HA3 GLY A 16 -1.346 5.971 -1.778 1.00 0.62 H new ATOM 225 N THR A 17 0.578 7.234 -0.487 1.00 0.63 N ATOM 226 CA THR A 17 1.383 7.940 0.443 1.00 0.66 C ATOM 227 C THR A 17 2.001 7.014 1.427 1.00 0.65 C ATOM 228 O THR A 17 1.940 5.983 1.313 1.00 1.05 O ATOM 229 CB THR A 17 0.528 8.984 1.070 1.00 0.85 C ATOM 230 OG1 THR A 17 0.018 9.660 0.018 1.00 1.03 O ATOM 231 CG2 THR A 17 1.286 9.998 1.824 1.00 1.03 C ATOM 0 HA THR A 17 2.224 8.426 -0.052 1.00 0.66 H new ATOM 0 HB THR A 17 -0.175 8.503 1.750 1.00 0.85 H new ATOM 0 HG1 THR A 17 0.458 9.363 -0.806 1.00 1.03 H new ATOM 0 HG21 THR A 17 0.595 10.725 2.252 1.00 1.03 H new ATOM 0 HG22 THR A 17 1.845 9.514 2.625 1.00 1.03 H new ATOM 0 HG23 THR A 17 1.979 10.507 1.154 1.00 1.03 H new ATOM 239 N THR A 18 2.585 7.416 2.373 1.00 0.69 N ATOM 240 CA THR A 18 3.215 6.637 3.376 1.00 0.75 C ATOM 241 C THR A 18 2.370 6.575 4.622 1.00 0.75 C ATOM 242 O THR A 18 2.209 7.194 5.181 1.00 1.37 O ATOM 243 CB THR A 18 4.574 7.205 3.613 1.00 0.91 C ATOM 244 OG1 THR A 18 5.387 6.350 3.087 1.00 1.14 O ATOM 245 CG2 THR A 18 4.968 7.240 4.972 1.00 0.90 C ATOM 0 H THR A 18 2.685 8.416 2.548 1.00 0.69 H new ATOM 0 HA THR A 18 3.325 5.602 3.052 1.00 0.75 H new ATOM 0 HB THR A 18 4.577 8.221 3.219 1.00 0.91 H new ATOM 0 HG1 THR A 18 6.309 6.661 3.204 1.00 1.14 H new ATOM 0 HG21 THR A 18 5.968 7.667 5.050 1.00 0.90 H new ATOM 0 HG22 THR A 18 4.266 7.852 5.539 1.00 0.90 H new ATOM 0 HG23 THR A 18 4.974 6.227 5.375 1.00 0.90 H new ATOM 253 N CYS A 19 1.854 5.825 5.022 1.00 0.56 N ATOM 254 CA CYS A 19 1.031 5.674 6.191 1.00 0.54 C ATOM 255 C CYS A 19 -0.034 6.754 6.165 1.00 0.54 C ATOM 256 O CYS A 19 -0.053 7.620 7.007 1.00 0.65 O ATOM 257 CB CYS A 19 1.854 5.721 7.466 1.00 0.59 C ATOM 258 SG CYS A 19 2.887 4.426 7.765 1.00 0.78 S ATOM 0 HA CYS A 19 0.554 4.694 6.180 1.00 0.54 H new ATOM 0 HB2 CYS A 19 2.452 6.632 7.449 1.00 0.59 H new ATOM 0 HB3 CYS A 19 1.167 5.806 8.308 1.00 0.59 H new ATOM 263 N TRP A 20 -0.895 6.664 5.190 1.00 0.51 N ATOM 264 CA TRP A 20 -1.960 7.622 5.043 1.00 0.61 C ATOM 265 C TRP A 20 -3.250 6.921 5.054 1.00 0.61 C ATOM 266 O TRP A 20 -3.899 7.136 5.792 1.00 0.96 O ATOM 267 CB TRP A 20 -1.789 8.426 3.842 1.00 0.77 C ATOM 268 CG TRP A 20 -2.315 9.759 3.890 1.00 1.04 C ATOM 269 CD1 TRP A 20 -2.731 10.347 3.619 1.00 1.70 C ATOM 270 CD2 TRP A 20 -2.463 10.652 4.245 1.00 1.52 C ATOM 271 NE1 TRP A 20 -3.136 11.549 3.772 1.00 1.79 N ATOM 272 CE2 TRP A 20 -2.968 11.741 4.164 1.00 1.62 C ATOM 273 CE3 TRP A 20 -2.180 10.545 4.621 1.00 2.45 C ATOM 274 CZ2 TRP A 20 -3.234 12.804 4.445 1.00 2.17 C ATOM 275 CZ3 TRP A 20 -2.452 11.615 4.899 1.00 3.18 C ATOM 276 CH2 TRP A 20 -2.961 12.717 4.823 1.00 2.95 C ATOM 0 H TRP A 20 -0.881 5.932 4.480 1.00 0.51 H new ATOM 0 HA TRP A 20 -1.935 8.315 5.884 1.00 0.61 H new ATOM 0 HB2 TRP A 20 -0.724 8.486 3.619 1.00 0.77 H new ATOM 0 HB3 TRP A 20 -2.259 7.902 3.010 1.00 0.77 H new ATOM 0 HD1 TRP A 20 -3.169 10.001 2.695 1.00 1.70 H new ATOM 0 HE1 TRP A 20 -3.752 12.032 3.118 1.00 1.79 H new ATOM 0 HE3 TRP A 20 -1.594 9.721 5.001 1.00 2.45 H new ATOM 0 HZ2 TRP A 20 -3.822 13.618 4.047 1.00 2.17 H new ATOM 0 HZ3 TRP A 20 -1.909 11.717 5.827 1.00 3.18 H new ATOM 0 HH2 TRP A 20 -2.798 13.466 5.584 1.00 2.95 H new ATOM 287 N LYS A 21 -3.580 6.097 4.227 1.00 0.48 N ATOM 288 CA LYS A 21 -4.780 5.363 4.133 1.00 0.50 C ATOM 289 C LYS A 21 -5.918 6.162 3.676 1.00 0.48 C ATOM 290 O LYS A 21 -6.198 7.192 4.234 1.00 0.61 O ATOM 291 CB LYS A 21 -5.003 4.733 5.353 1.00 0.76 C ATOM 292 CG LYS A 21 -6.048 4.791 5.738 1.00 1.27 C ATOM 293 CD LYS A 21 -6.496 4.743 6.076 1.00 2.06 C ATOM 294 CE LYS A 21 -7.544 4.530 6.735 1.00 2.37 C ATOM 295 NZ LYS A 21 -7.552 4.481 7.430 1.00 3.03 N ATOM 0 H LYS A 21 -2.946 5.855 3.466 1.00 0.48 H new ATOM 0 HA LYS A 21 -4.673 4.607 3.355 1.00 0.50 H new ATOM 0 HB2 LYS A 21 -4.728 3.683 5.256 1.00 0.76 H new ATOM 0 HB3 LYS A 21 -4.336 5.170 6.096 1.00 0.76 H new ATOM 0 HG2 LYS A 21 -6.166 5.860 5.559 1.00 1.27 H new ATOM 0 HG3 LYS A 21 -6.500 4.274 4.891 1.00 1.27 H new ATOM 0 HD2 LYS A 21 -5.867 4.588 6.953 1.00 2.06 H new ATOM 0 HD3 LYS A 21 -6.704 5.811 6.017 1.00 2.06 H new ATOM 0 HE2 LYS A 21 -8.241 5.326 6.473 1.00 2.37 H new ATOM 0 HE3 LYS A 21 -7.965 3.599 6.354 1.00 2.37 H new ATOM 0 HZ1 LYS A 21 -8.536 4.456 7.765 1.00 3.03 H new ATOM 0 HZ2 LYS A 21 -7.065 3.610 7.722 1.00 3.03 H new ATOM 0 HZ3 LYS A 21 -7.067 5.304 7.842 1.00 3.03 H new ATOM 309 N THR A 22 -6.545 5.658 2.663 1.00 0.50 N ATOM 310 CA THR A 22 -7.647 6.313 2.124 1.00 0.70 C ATOM 311 C THR A 22 -8.761 6.035 2.498 1.00 1.03 C ATOM 312 O THR A 22 -8.894 5.991 2.981 1.00 1.68 O ATOM 313 CB THR A 22 -7.650 6.234 1.031 1.00 1.14 C ATOM 314 OG1 THR A 22 -7.964 5.283 0.902 1.00 1.48 O ATOM 315 CG2 THR A 22 -6.377 6.322 0.450 1.00 1.38 C ATOM 0 H THR A 22 -6.294 4.784 2.202 1.00 0.50 H new ATOM 0 HA THR A 22 -7.475 7.316 2.513 1.00 0.70 H new ATOM 0 HB THR A 22 -8.242 7.031 0.581 1.00 1.14 H new ATOM 0 HG21 THR A 22 -6.465 6.235 -0.633 1.00 1.38 H new ATOM 0 HG22 THR A 22 -5.928 7.283 0.702 1.00 1.38 H new ATOM 0 HG23 THR A 22 -5.748 5.517 0.829 1.00 1.38 H new ATOM 323 N SER A 23 -9.532 5.858 2.260 1.00 1.53 N ATOM 324 CA SER A 23 -10.630 5.587 2.565 1.00 1.98 C ATOM 325 C SER A 23 -11.179 4.459 1.952 1.00 1.98 C ATOM 326 O SER A 23 -12.047 4.085 2.045 1.00 2.54 O ATOM 327 CB SER A 23 -11.255 6.544 2.428 1.00 2.41 C ATOM 328 OG SER A 23 -11.591 7.129 3.310 1.00 2.72 O ATOM 0 HA SER A 23 -10.632 5.263 3.606 1.00 1.98 H new ATOM 0 HB2 SER A 23 -10.677 7.218 1.796 1.00 2.41 H new ATOM 0 HB3 SER A 23 -12.147 6.268 1.866 1.00 2.41 H new ATOM 0 HG SER A 23 -12.106 7.907 3.010 1.00 2.72 H new ATOM 334 N LEU A 24 -10.651 3.950 1.340 1.00 1.55 N ATOM 335 CA LEU A 24 -11.079 2.873 0.711 1.00 1.71 C ATOM 336 C LEU A 24 -10.043 1.853 0.561 1.00 1.52 C ATOM 337 O LEU A 24 -10.124 0.841 0.828 1.00 1.92 O ATOM 338 CB LEU A 24 -11.633 3.215 -0.464 1.00 1.92 C ATOM 339 CG LEU A 24 -11.655 3.081 -1.202 1.00 2.32 C ATOM 340 CD1 LEU A 24 -12.348 2.841 -1.823 1.00 2.81 C ATOM 341 CD2 LEU A 24 -11.554 3.553 -1.619 1.00 2.91 C ATOM 0 HA LEU A 24 -11.848 2.411 1.330 1.00 1.71 H new ATOM 0 HB2 LEU A 24 -12.689 3.100 -0.218 1.00 1.92 H new ATOM 0 HB3 LEU A 24 -11.422 4.284 -0.471 1.00 1.92 H new ATOM 0 HG LEU A 24 -11.018 2.282 -0.824 1.00 2.32 H new ATOM 0 HD11 LEU A 24 -11.924 2.745 -2.822 1.00 2.81 H new ATOM 0 HD12 LEU A 24 -12.791 1.891 -1.524 1.00 2.81 H new ATOM 0 HD13 LEU A 24 -13.116 3.614 -1.828 1.00 2.81 H new ATOM 0 HD21 LEU A 24 -11.627 3.163 -2.634 1.00 2.91 H new ATOM 0 HD22 LEU A 24 -12.302 4.332 -1.475 1.00 2.91 H new ATOM 0 HD23 LEU A 24 -10.560 3.971 -1.461 1.00 2.91 H new ATOM 353 N THR A 25 -9.095 2.158 0.138 1.00 1.09 N ATOM 354 CA THR A 25 -8.046 1.282 -0.050 1.00 1.01 C ATOM 355 C THR A 25 -6.985 1.460 0.975 1.00 1.08 C ATOM 356 O THR A 25 -6.653 1.218 1.293 1.00 2.01 O ATOM 357 CB THR A 25 -7.562 1.445 -1.404 1.00 0.81 C ATOM 358 OG1 THR A 25 -8.304 0.616 -2.159 1.00 1.02 O ATOM 359 CG2 THR A 25 -6.205 0.983 -1.541 1.00 0.77 C ATOM 0 HA THR A 25 -8.387 0.255 0.080 1.00 1.01 H new ATOM 0 HB THR A 25 -7.618 2.497 -1.684 1.00 0.81 H new ATOM 0 HG1 THR A 25 -8.021 0.684 -3.095 1.00 1.02 H new ATOM 0 HG21 THR A 25 -5.876 1.121 -2.571 1.00 0.77 H new ATOM 0 HG22 THR A 25 -5.558 1.552 -0.874 1.00 0.77 H new ATOM 0 HG23 THR A 25 -6.153 -0.075 -1.282 1.00 0.77 H new ATOM 367 N SER A 26 -6.483 1.883 1.463 1.00 0.72 N ATOM 368 CA SER A 26 -5.466 2.097 2.445 1.00 0.67 C ATOM 369 C SER A 26 -4.127 2.295 1.767 1.00 0.64 C ATOM 370 O SER A 26 -3.432 1.408 1.508 1.00 0.93 O ATOM 371 CB SER A 26 -5.399 0.946 3.413 1.00 0.81 C ATOM 372 OG SER A 26 -6.019 0.955 4.206 1.00 1.37 O ATOM 0 HA SER A 26 -5.716 2.996 3.009 1.00 0.67 H new ATOM 0 HB2 SER A 26 -5.587 0.029 2.854 1.00 0.81 H new ATOM 0 HB3 SER A 26 -4.378 0.886 3.789 1.00 0.81 H new ATOM 0 HG SER A 26 -6.942 1.072 3.898 1.00 1.37 H new ATOM 378 N HIS A 27 -3.804 3.464 1.498 1.00 0.45 N ATOM 379 CA HIS A 27 -2.560 3.790 0.854 1.00 0.49 C ATOM 380 C HIS A 27 -1.447 3.701 1.833 1.00 0.72 C ATOM 381 O HIS A 27 -0.914 3.669 1.814 1.00 1.78 O ATOM 382 CB HIS A 27 -2.632 5.119 0.197 1.00 0.61 C ATOM 383 CG HIS A 27 -3.389 5.457 -0.630 1.00 0.91 C ATOM 384 ND1 HIS A 27 -3.798 5.566 -0.972 1.00 1.66 N ATOM 385 CD2 HIS A 27 -3.808 5.707 -1.179 1.00 1.69 C ATOM 386 CE1 HIS A 27 -4.432 5.869 -1.694 1.00 1.96 C ATOM 387 NE2 HIS A 27 -4.438 5.956 -1.822 1.00 1.91 N ATOM 0 H HIS A 27 -4.387 4.273 1.710 1.00 0.45 H new ATOM 0 HA HIS A 27 -2.365 3.066 0.063 1.00 0.49 H new ATOM 0 HB2 HIS A 27 -2.751 5.837 1.009 1.00 0.61 H new ATOM 0 HB3 HIS A 27 -1.643 5.284 -0.231 1.00 0.61 H new ATOM 0 HD2 HIS A 27 -3.008 6.274 -1.633 1.00 1.69 H new ATOM 0 HE1 HIS A 27 -5.406 5.439 -1.513 1.00 1.96 H new ATOM 0 HE2 HIS A 27 -4.827 6.408 -2.649 1.00 1.91 H new ATOM 396 N TYR A 28 -1.129 3.663 2.663 1.00 0.40 N ATOM 397 CA TYR A 28 -0.089 3.579 3.647 1.00 0.33 C ATOM 398 C TYR A 28 1.193 3.059 3.038 1.00 0.38 C ATOM 399 O TYR A 28 1.820 2.271 3.597 1.00 0.67 O ATOM 400 CB TYR A 28 -0.575 2.604 4.690 1.00 0.42 C ATOM 401 CG TYR A 28 -0.922 3.235 6.013 1.00 0.52 C ATOM 402 CD1 TYR A 28 -1.196 3.611 6.539 1.00 1.25 C ATOM 403 CD2 TYR A 28 -0.960 3.430 6.681 1.00 1.35 C ATOM 404 CE1 TYR A 28 -1.522 4.205 7.785 1.00 1.34 C ATOM 405 CE2 TYR A 28 -1.286 4.025 7.928 1.00 1.42 C ATOM 406 CZ TYR A 28 -1.551 4.382 8.418 1.00 0.84 C ATOM 407 OH TYR A 28 -1.860 4.944 9.594 1.00 1.02 O ATOM 0 HA TYR A 28 0.121 4.563 4.067 1.00 0.33 H new ATOM 0 HB2 TYR A 28 -1.454 2.087 4.306 1.00 0.42 H new ATOM 0 HB3 TYR A 28 0.194 1.849 4.851 1.00 0.42 H new ATOM 0 HD1 TYR A 28 -1.927 4.143 5.949 1.00 1.25 H new ATOM 0 HD2 TYR A 28 -0.164 2.797 7.045 1.00 1.35 H new ATOM 0 HE1 TYR A 28 -2.315 4.845 7.428 1.00 1.34 H new ATOM 0 HE2 TYR A 28 -0.549 3.506 8.522 1.00 1.42 H new ATOM 0 HH TYR A 28 -1.280 4.578 10.294 1.00 1.02 H new ATOM 417 N CYS A 29 1.545 3.524 1.900 1.00 0.31 N ATOM 418 CA CYS A 29 2.741 3.116 1.209 1.00 0.39 C ATOM 419 C CYS A 29 2.794 3.802 -0.127 1.00 0.46 C ATOM 420 O CYS A 29 2.058 4.650 -0.371 1.00 0.74 O ATOM 421 CB CYS A 29 2.829 1.632 1.060 1.00 0.47 C ATOM 422 SG CYS A 29 3.534 0.675 1.505 1.00 1.03 S ATOM 0 H CYS A 29 1.001 4.223 1.394 1.00 0.31 H new ATOM 0 HA CYS A 29 3.604 3.413 1.805 1.00 0.39 H new ATOM 0 HB2 CYS A 29 1.819 1.314 1.318 1.00 0.47 H new ATOM 0 HB3 CYS A 29 2.934 1.514 -0.018 1.00 0.47 H new ATOM 427 N THR A 30 3.671 3.407 -0.959 1.00 0.50 N ATOM 428 CA THR A 30 3.829 3.972 -2.264 1.00 0.65 C ATOM 429 C THR A 30 4.279 2.915 -3.259 1.00 0.63 C ATOM 430 O THR A 30 3.837 2.844 -4.310 1.00 0.86 O ATOM 431 CB THR A 30 4.787 5.123 -2.158 1.00 0.80 C ATOM 432 OG1 THR A 30 4.722 5.697 -2.547 1.00 1.46 O ATOM 433 CG2 THR A 30 5.622 5.251 -2.358 1.00 1.42 C ATOM 0 H THR A 30 4.330 2.655 -0.758 1.00 0.50 H new ATOM 0 HA THR A 30 2.878 4.346 -2.643 1.00 0.65 H new ATOM 0 HB THR A 30 4.512 4.878 -1.132 1.00 0.80 H new ATOM 0 HG1 THR A 30 3.869 6.135 -2.344 1.00 1.46 H new ATOM 0 HG21 THR A 30 5.906 6.271 -2.100 1.00 1.42 H new ATOM 0 HG22 THR A 30 6.242 4.550 -1.799 1.00 1.42 H new ATOM 0 HG23 THR A 30 5.769 5.093 -3.427 1.00 1.42 H new ATOM 441 N GLY A 31 5.154 2.117 -2.894 1.00 0.51 N ATOM 442 CA GLY A 31 5.669 1.065 -3.742 1.00 0.51 C ATOM 443 C GLY A 31 7.182 1.026 -3.702 1.00 0.52 C ATOM 444 O GLY A 31 7.834 1.942 -4.161 1.00 0.66 O ATOM 0 H GLY A 31 5.579 2.141 -1.967 1.00 0.51 H new ATOM 0 HA2 GLY A 31 5.268 0.104 -3.419 1.00 0.51 H new ATOM 0 HA3 GLY A 31 5.333 1.222 -4.767 1.00 0.51 H new ATOM 448 N LYS A 32 7.698 -0.044 -3.149 1.00 0.45 N ATOM 449 CA LYS A 32 9.122 -0.214 -3.045 1.00 0.56 C ATOM 450 C LYS A 32 9.682 0.604 -2.028 1.00 0.68 C ATOM 451 O LYS A 32 9.948 0.824 -1.873 1.00 1.69 O ATOM 452 CB LYS A 32 9.786 -0.012 -4.274 1.00 0.82 C ATOM 453 CG LYS A 32 10.382 -0.021 -4.710 1.00 1.55 C ATOM 454 CD LYS A 32 10.496 0.159 -4.459 1.00 2.37 C ATOM 455 CE LYS A 32 11.461 0.067 -5.231 1.00 3.06 C ATOM 456 NZ LYS A 32 11.839 0.166 -5.183 1.00 3.83 N ATOM 0 H LYS A 32 7.149 -0.812 -2.763 1.00 0.45 H new ATOM 0 HA LYS A 32 9.278 -1.255 -2.763 1.00 0.56 H new ATOM 0 HB2 LYS A 32 9.132 -0.619 -4.900 1.00 0.82 H new ATOM 0 HB3 LYS A 32 9.501 1.028 -4.430 1.00 0.82 H new ATOM 0 HG2 LYS A 32 10.856 -0.987 -4.885 1.00 1.55 H new ATOM 0 HG3 LYS A 32 10.298 0.473 -5.678 1.00 1.55 H new ATOM 0 HD2 LYS A 32 10.062 1.146 -4.298 1.00 2.37 H new ATOM 0 HD3 LYS A 32 10.575 -0.318 -3.482 1.00 2.37 H new ATOM 0 HE2 LYS A 32 11.491 -0.988 -5.502 1.00 3.06 H new ATOM 0 HE3 LYS A 32 11.149 0.615 -6.120 1.00 3.06 H new ATOM 0 HZ1 LYS A 32 12.114 0.851 -5.916 1.00 3.83 H new ATOM 470 N SER A 33 9.844 1.033 -1.359 1.00 0.80 N ATOM 471 CA SER A 33 10.367 1.822 -0.360 1.00 0.96 C ATOM 472 C SER A 33 9.338 2.232 0.665 1.00 0.91 C ATOM 473 O SER A 33 9.180 3.130 0.979 1.00 1.36 O ATOM 474 CB SER A 33 10.986 2.959 -0.951 1.00 1.21 C ATOM 475 OG SER A 33 11.849 3.334 -0.744 1.00 1.65 O ATOM 0 HA SER A 33 11.107 1.235 0.185 1.00 0.96 H new ATOM 0 HB2 SER A 33 11.016 2.745 -2.019 1.00 1.21 H new ATOM 0 HB3 SER A 33 10.278 3.776 -0.809 1.00 1.21 H new ATOM 0 HG SER A 33 12.011 4.115 -1.313 1.00 1.65 H new ATOM 481 N CYS A 34 8.662 1.553 1.158 1.00 0.76 N ATOM 482 CA CYS A 34 7.652 1.836 2.142 1.00 0.71 C ATOM 483 C CYS A 34 7.725 0.788 3.200 1.00 0.75 C ATOM 484 O CYS A 34 8.649 0.114 3.266 1.00 1.00 O ATOM 485 CB CYS A 34 6.283 1.928 1.540 1.00 0.58 C ATOM 486 SG CYS A 34 5.991 1.420 0.621 1.00 1.19 S ATOM 0 HA CYS A 34 7.842 2.815 2.582 1.00 0.71 H new ATOM 0 HB2 CYS A 34 5.587 1.592 2.309 1.00 0.58 H new ATOM 0 HB3 CYS A 34 6.091 2.989 1.377 1.00 0.58 H new ATOM 0 HG CYS A 34 4.848 0.826 0.798 1.00 1.19 H new ATOM 491 N ASP A 35 6.737 0.684 4.003 1.00 0.65 N ATOM 492 CA ASP A 35 6.678 -0.271 5.055 1.00 0.76 C ATOM 493 C ASP A 35 5.450 -0.014 5.920 1.00 0.69 C ATOM 494 O ASP A 35 5.482 -0.029 7.075 1.00 0.99 O ATOM 495 CB ASP A 35 7.891 -0.174 5.921 1.00 1.00 C ATOM 496 CG ASP A 35 8.364 -0.831 6.479 1.00 1.47 C ATOM 497 OD1 ASP A 35 8.215 -1.077 6.548 1.00 2.34 O ATOM 498 OD2 ASP A 35 8.914 -1.097 6.858 1.00 1.76 O ATOM 0 H ASP A 35 5.912 1.282 3.949 1.00 0.65 H new ATOM 0 HA ASP A 35 6.626 -1.264 4.608 1.00 0.76 H new ATOM 0 HB2 ASP A 35 8.663 0.200 5.248 1.00 1.00 H new ATOM 0 HB3 ASP A 35 7.653 0.633 6.614 1.00 1.00 H new ATOM 504 N CYS A 36 4.396 0.215 5.330 1.00 0.42 N ATOM 505 CA CYS A 36 3.160 0.475 6.032 1.00 0.37 C ATOM 506 C CYS A 36 2.068 -0.397 5.424 1.00 0.36 C ATOM 507 O CYS A 36 2.087 -0.691 4.258 1.00 0.41 O ATOM 508 CB CYS A 36 2.791 1.949 5.996 1.00 0.41 C ATOM 509 SG CYS A 36 3.186 2.860 7.450 1.00 0.66 S ATOM 0 H CYS A 36 4.311 0.239 4.314 1.00 0.42 H new ATOM 0 HA CYS A 36 3.281 0.223 7.085 1.00 0.37 H new ATOM 0 HB2 CYS A 36 3.296 2.412 5.149 1.00 0.41 H new ATOM 0 HB3 CYS A 36 1.720 2.034 5.814 1.00 0.41 H new ATOM 514 N PRO A 37 1.117 -0.798 6.265 1.00 0.44 N ATOM 515 CA PRO A 37 0.019 -1.630 5.823 1.00 0.48 C ATOM 516 C PRO A 37 -0.989 -0.850 5.031 1.00 0.41 C ATOM 517 O PRO A 37 -1.300 0.237 5.383 1.00 0.54 O ATOM 518 CB PRO A 37 -0.554 -2.203 7.063 1.00 0.68 C ATOM 519 CG PRO A 37 -0.052 -1.324 8.174 1.00 0.75 C ATOM 520 CD PRO A 37 1.062 -0.470 7.654 1.00 0.59 C ATOM 0 HA PRO A 37 0.351 -2.414 5.142 1.00 0.48 H new ATOM 0 HB2 PRO A 37 -1.643 -2.208 7.027 1.00 0.68 H new ATOM 0 HB3 PRO A 37 -0.235 -3.236 7.203 1.00 0.68 H new ATOM 0 HG2 PRO A 37 -0.860 -0.699 8.554 1.00 0.75 H new ATOM 0 HG3 PRO A 37 0.298 -1.933 9.007 1.00 0.75 H new ATOM 0 HD2 PRO A 37 0.860 0.590 7.808 1.00 0.59 H new ATOM 0 HD3 PRO A 37 2.004 -0.691 8.156 1.00 0.59 H new ATOM 528 N LEU A 38 -1.469 -1.437 3.974 1.00 0.37 N ATOM 529 CA LEU A 38 -2.435 -0.811 3.129 1.00 0.42 C ATOM 530 C LEU A 38 -3.717 -1.604 3.185 1.00 0.59 C ATOM 531 O LEU A 38 -4.170 -2.089 2.198 1.00 0.76 O ATOM 532 CB LEU A 38 -1.890 -0.638 1.743 1.00 0.44 C ATOM 533 CG LEU A 38 -0.542 -0.448 1.548 1.00 0.60 C ATOM 534 CD1 LEU A 38 0.108 -1.274 0.926 1.00 0.96 C ATOM 535 CD2 LEU A 38 -0.189 0.569 0.955 1.00 1.00 C ATOM 0 H LEU A 38 -1.196 -2.373 3.674 1.00 0.37 H new ATOM 0 HA LEU A 38 -2.661 0.196 3.480 1.00 0.42 H new ATOM 0 HB2 LEU A 38 -2.178 -1.519 1.170 1.00 0.44 H new ATOM 0 HB3 LEU A 38 -2.404 0.214 1.298 1.00 0.44 H new ATOM 0 HG LEU A 38 -0.339 -0.464 2.619 1.00 0.60 H new ATOM 0 HD11 LEU A 38 1.149 -0.954 0.875 1.00 0.96 H new ATOM 0 HD12 LEU A 38 0.049 -2.238 1.430 1.00 0.96 H new ATOM 0 HD13 LEU A 38 -0.293 -1.367 -0.083 1.00 0.96 H new ATOM 0 HD21 LEU A 38 0.898 0.585 0.875 1.00 1.00 H new ATOM 0 HD22 LEU A 38 -0.627 0.579 -0.043 1.00 1.00 H new ATOM 0 HD23 LEU A 38 -0.525 1.447 1.507 1.00 1.00 H new ATOM 547 N TYR A 39 -4.267 -1.711 4.350 1.00 0.66 N ATOM 548 CA TYR A 39 -5.488 -2.437 4.547 1.00 0.81 C ATOM 549 C TYR A 39 -6.123 -2.168 5.653 1.00 1.13 C ATOM 550 O TYR A 39 -5.657 -1.937 6.463 1.00 1.40 O ATOM 551 CB TYR A 39 -5.229 -3.703 4.602 1.00 1.04 C ATOM 552 CG TYR A 39 -6.062 -4.380 4.531 1.00 1.66 C ATOM 553 CD1 TYR A 39 -6.415 -4.596 4.761 1.00 2.53 C ATOM 554 CD2 TYR A 39 -6.461 -4.772 4.239 1.00 2.29 C ATOM 555 CE1 TYR A 39 -7.199 -5.233 4.695 1.00 3.32 C ATOM 556 CE2 TYR A 39 -7.244 -5.408 4.172 1.00 3.09 C ATOM 557 CZ TYR A 39 -7.574 -5.607 4.403 1.00 3.39 C ATOM 558 OH TYR A 39 -8.315 -6.208 4.340 1.00 4.27 O ATOM 0 H TYR A 39 -3.883 -1.297 5.199 1.00 0.66 H new ATOM 0 HA TYR A 39 -6.117 -2.140 3.707 1.00 0.81 H new ATOM 0 HB2 TYR A 39 -4.532 -3.940 3.798 1.00 1.04 H new ATOM 0 HB3 TYR A 39 -4.712 -3.901 5.541 1.00 1.04 H new ATOM 0 HD1 TYR A 39 -6.361 -4.273 5.790 1.00 2.53 H new ATOM 0 HD2 TYR A 39 -6.097 -4.752 3.223 1.00 2.29 H new ATOM 0 HE1 TYR A 39 -7.573 -5.259 5.708 1.00 3.32 H new ATOM 0 HE2 TYR A 39 -7.315 -5.737 3.146 1.00 3.09 H new