USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 ALA N :NH3+ 140:sc= 0.0319 (180deg=0) USER MOD Single : A 16 SER OG : rot -160:sc= -0.96 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.500 -6.983 4.547 1.00 0.00 N ATOM 2 CA ALA A 1 -7.774 -5.814 3.672 1.00 0.00 C ATOM 3 C ALA A 1 -6.727 -4.724 3.872 1.00 0.00 C ATOM 4 O ALA A 1 -6.207 -4.550 4.978 1.00 0.00 O ATOM 5 CB ALA A 1 -9.166 -5.264 3.945 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.396 -7.348 4.930 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.031 -7.728 3.994 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.881 -6.692 5.331 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.724 -6.148 2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.353 -4.408 3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.908 -6.038 3.747 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.236 -4.952 4.987 1.00 0.00 H new ATOM 13 N GLY A 2 -6.427 -3.998 2.790 1.00 0.00 N ATOM 14 CA GLY A 2 -5.444 -2.926 2.844 1.00 0.00 C ATOM 15 C GLY A 2 -4.813 -2.649 1.493 1.00 0.00 C ATOM 16 O GLY A 2 -3.757 -3.202 1.173 1.00 0.00 O ATOM 0 H GLY A 2 -6.852 -4.137 1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.921 -2.018 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.664 -3.188 3.559 1.00 0.00 H new ATOM 20 N GLU A 3 -5.469 -1.791 0.705 1.00 0.00 N ATOM 21 CA GLU A 3 -4.984 -1.424 -0.629 1.00 0.00 C ATOM 22 C GLU A 3 -5.007 0.091 -0.816 1.00 0.00 C ATOM 23 O GLU A 3 -5.828 0.785 -0.207 1.00 0.00 O ATOM 24 CB GLU A 3 -5.833 -2.095 -1.716 1.00 0.00 C ATOM 25 CG GLU A 3 -5.593 -3.593 -1.849 1.00 0.00 C ATOM 26 CD GLU A 3 -6.462 -4.229 -2.917 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.578 -4.680 -2.583 1.00 0.00 O ATOM 28 OE2 GLU A 3 -6.027 -4.275 -4.086 1.00 0.00 O ATOM 0 H GLU A 3 -6.342 -1.336 0.970 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.955 -1.772 -0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.887 -1.924 -1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.624 -1.617 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.544 -3.770 -2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.789 -4.075 -0.891 1.00 0.00 H new ATOM 35 N CYS A 4 -4.102 0.593 -1.664 1.00 0.00 N ATOM 36 CA CYS A 4 -4.008 2.028 -1.944 1.00 0.00 C ATOM 37 C CYS A 4 -4.798 2.395 -3.200 1.00 0.00 C ATOM 38 O CYS A 4 -4.503 1.907 -4.297 1.00 0.00 O ATOM 39 CB CYS A 4 -2.544 2.450 -2.105 1.00 0.00 C ATOM 40 SG CYS A 4 -1.503 2.109 -0.649 1.00 0.00 S ATOM 0 H CYS A 4 -3.423 0.024 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.439 2.562 -1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.122 1.935 -2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.507 3.518 -2.322 1.00 0.00 H new ATOM 46 N VAL A 5 -5.809 3.251 -3.020 1.00 0.00 N ATOM 47 CA VAL A 5 -6.656 3.707 -4.125 1.00 0.00 C ATOM 48 C VAL A 5 -6.749 5.241 -4.100 1.00 0.00 C ATOM 49 O VAL A 5 -7.685 5.815 -3.530 1.00 0.00 O ATOM 50 CB VAL A 5 -8.089 3.072 -4.084 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.837 3.301 -5.397 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.037 1.578 -3.776 1.00 0.00 C ATOM 0 H VAL A 5 -6.061 3.644 -2.113 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.193 3.378 -5.055 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.629 3.571 -3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.827 2.848 -5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.938 4.371 -5.576 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.281 2.847 -6.217 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.050 1.175 -3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.458 1.068 -4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.566 1.423 -2.805 1.00 0.00 H new ATOM 62 N ARG A 6 -5.743 5.898 -4.715 1.00 0.00 N ATOM 63 CA ARG A 6 -5.649 7.380 -4.796 1.00 0.00 C ATOM 64 C ARG A 6 -5.707 8.051 -3.406 1.00 0.00 C ATOM 65 O ARG A 6 -6.146 9.201 -3.269 1.00 0.00 O ATOM 66 CB ARG A 6 -6.745 7.951 -5.723 1.00 0.00 C ATOM 67 CG ARG A 6 -6.509 7.669 -7.202 1.00 0.00 C ATOM 68 CD ARG A 6 -7.605 8.265 -8.074 1.00 0.00 C ATOM 69 NE ARG A 6 -8.860 7.504 -7.991 1.00 0.00 N ATOM 70 CZ ARG A 6 -9.944 7.733 -8.746 1.00 0.00 C ATOM 71 NH1 ARG A 6 -9.957 8.704 -9.658 1.00 0.00 N ATOM 72 NH2 ARG A 6 -11.023 6.980 -8.585 1.00 0.00 N ATOM 0 H ARG A 6 -4.968 5.418 -5.173 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.673 7.612 -5.223 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.708 7.532 -5.432 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.808 9.029 -5.574 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.544 8.079 -7.501 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.462 6.592 -7.363 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.787 9.296 -7.771 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.267 8.293 -9.110 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.910 6.747 -7.309 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.132 9.289 -9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.792 8.862 -10.223 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.025 6.233 -7.891 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.852 7.148 -9.155 1.00 0.00 H new ATOM 86 N GLY A 7 -5.232 7.324 -2.386 1.00 0.00 N ATOM 87 CA GLY A 7 -5.233 7.835 -1.021 1.00 0.00 C ATOM 88 C GLY A 7 -4.036 7.366 -0.211 1.00 0.00 C ATOM 89 O GLY A 7 -3.478 8.136 0.575 1.00 0.00 O ATOM 0 H GLY A 7 -4.845 6.385 -2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.243 8.925 -1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.149 7.520 -0.521 1.00 0.00 H new ATOM 93 N ARG A 8 -3.640 6.088 -0.407 1.00 0.00 N ATOM 94 CA ARG A 8 -2.499 5.458 0.293 1.00 0.00 C ATOM 95 C ARG A 8 -2.694 5.407 1.818 1.00 0.00 C ATOM 96 O ARG A 8 -3.533 6.121 2.373 1.00 0.00 O ATOM 97 CB ARG A 8 -1.185 6.172 -0.056 1.00 0.00 C ATOM 98 CG ARG A 8 -0.496 5.614 -1.290 1.00 0.00 C ATOM 99 CD ARG A 8 0.854 6.272 -1.519 1.00 0.00 C ATOM 100 NE ARG A 8 1.587 5.656 -2.630 1.00 0.00 N ATOM 101 CZ ARG A 8 2.888 5.849 -2.887 1.00 0.00 C ATOM 102 NH1 ARG A 8 3.632 6.645 -2.118 1.00 0.00 N ATOM 103 NH2 ARG A 8 3.450 5.237 -3.920 1.00 0.00 N ATOM 0 H ARG A 8 -4.108 5.460 -1.061 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.448 4.427 -0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.388 7.232 -0.212 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.505 6.099 0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.363 4.538 -1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.130 5.768 -2.163 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.710 7.333 -1.725 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.450 6.202 -0.609 1.00 0.00 H new ATOM 0 HE ARG A 8 1.069 5.036 -3.252 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.212 7.119 -1.318 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.621 6.780 -2.329 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.893 4.623 -4.514 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.440 5.380 -4.121 1.00 0.00 H new ATOM 117 N CYS A 9 -1.904 4.547 2.480 1.00 0.00 N ATOM 118 CA CYS A 9 -1.966 4.374 3.935 1.00 0.00 C ATOM 119 C CYS A 9 -1.062 5.388 4.659 1.00 0.00 C ATOM 120 O CYS A 9 -0.059 5.827 4.089 1.00 0.00 O ATOM 121 CB CYS A 9 -1.546 2.949 4.308 1.00 0.00 C ATOM 122 SG CYS A 9 -2.571 1.646 3.552 1.00 0.00 S ATOM 0 H CYS A 9 -1.209 3.957 2.023 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.994 4.549 4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.508 2.798 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.585 2.843 5.392 1.00 0.00 H new ATOM 128 N PRO A 10 -1.399 5.782 5.931 1.00 0.00 N ATOM 129 CA PRO A 10 -0.592 6.753 6.714 1.00 0.00 C ATOM 130 C PRO A 10 0.826 6.236 7.053 1.00 0.00 C ATOM 131 O PRO A 10 1.357 5.372 6.348 1.00 0.00 O ATOM 132 CB PRO A 10 -1.436 6.968 7.987 1.00 0.00 C ATOM 133 CG PRO A 10 -2.283 5.752 8.104 1.00 0.00 C ATOM 134 CD PRO A 10 -2.595 5.340 6.696 1.00 0.00 C ATOM 0 HA PRO A 10 -0.404 7.670 6.155 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.801 7.091 8.864 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.047 7.867 7.907 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.759 4.959 8.637 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.195 5.962 8.662 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.746 4.263 6.617 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.504 5.817 6.330 1.00 0.00 H new ATOM 142 N GLY A 11 1.425 6.771 8.131 1.00 0.00 N ATOM 143 CA GLY A 11 2.769 6.372 8.541 1.00 0.00 C ATOM 144 C GLY A 11 2.786 5.152 9.451 1.00 0.00 C ATOM 145 O GLY A 11 3.711 4.988 10.253 1.00 0.00 O ATOM 0 H GLY A 11 0.996 7.478 8.728 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.364 6.162 7.653 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.247 7.206 9.055 1.00 0.00 H new ATOM 149 N GLY A 12 1.761 4.302 9.320 1.00 0.00 N ATOM 150 CA GLY A 12 1.666 3.090 10.126 1.00 0.00 C ATOM 151 C GLY A 12 2.174 1.863 9.388 1.00 0.00 C ATOM 152 O GLY A 12 2.977 1.097 9.930 1.00 0.00 O ATOM 0 H GLY A 12 0.991 4.434 8.665 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.239 3.222 11.044 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.628 2.931 10.418 1.00 0.00 H new ATOM 156 N LEU A 13 1.701 1.686 8.151 1.00 0.00 N ATOM 157 CA LEU A 13 2.096 0.554 7.311 1.00 0.00 C ATOM 158 C LEU A 13 2.773 1.046 6.016 1.00 0.00 C ATOM 159 O LEU A 13 3.026 2.246 5.864 1.00 0.00 O ATOM 160 CB LEU A 13 0.875 -0.352 7.012 1.00 0.00 C ATOM 161 CG LEU A 13 -0.363 0.334 6.408 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.125 -0.638 5.523 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.277 0.871 7.504 1.00 0.00 C ATOM 0 H LEU A 13 1.037 2.320 7.706 1.00 0.00 H new ATOM 0 HA LEU A 13 2.827 -0.046 7.853 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.195 -1.139 6.329 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.576 -0.837 7.941 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.023 1.174 5.802 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.998 -0.139 5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.478 -0.979 4.715 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.447 -1.494 6.116 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.145 1.351 7.051 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.607 0.048 8.138 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.733 1.598 8.107 1.00 0.00 H new ATOM 175 N CYS A 14 3.062 0.116 5.093 1.00 0.00 N ATOM 176 CA CYS A 14 3.719 0.453 3.829 1.00 0.00 C ATOM 177 C CYS A 14 2.802 0.187 2.638 1.00 0.00 C ATOM 178 O CYS A 14 1.914 -0.668 2.707 1.00 0.00 O ATOM 179 CB CYS A 14 5.015 -0.349 3.680 1.00 0.00 C ATOM 180 SG CYS A 14 6.250 -0.013 4.977 1.00 0.00 S ATOM 0 H CYS A 14 2.849 -0.876 5.202 1.00 0.00 H new ATOM 0 HA CYS A 14 3.952 1.518 3.845 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.775 -1.412 3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.456 -0.129 2.708 1.00 0.00 H new ATOM 186 N CYS A 15 3.030 0.932 1.550 1.00 0.00 N ATOM 187 CA CYS A 15 2.235 0.796 0.330 1.00 0.00 C ATOM 188 C CYS A 15 3.120 0.460 -0.866 1.00 0.00 C ATOM 189 O CYS A 15 4.149 1.106 -1.088 1.00 0.00 O ATOM 190 CB CYS A 15 1.453 2.087 0.060 1.00 0.00 C ATOM 191 SG CYS A 15 0.377 2.021 -1.412 1.00 0.00 S ATOM 0 H CYS A 15 3.764 1.638 1.493 1.00 0.00 H new ATOM 0 HA CYS A 15 1.531 -0.024 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.841 2.316 0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.160 2.908 -0.058 1.00 0.00 H new ATOM 197 N SER A 16 2.704 -0.558 -1.629 1.00 0.00 N ATOM 198 CA SER A 16 3.432 -0.997 -2.819 1.00 0.00 C ATOM 199 C SER A 16 2.896 -0.294 -4.063 1.00 0.00 C ATOM 200 O SER A 16 1.681 -0.087 -4.191 1.00 0.00 O ATOM 201 CB SER A 16 3.322 -2.513 -2.985 1.00 0.00 C ATOM 202 OG SER A 16 3.850 -3.190 -1.858 1.00 0.00 O ATOM 0 H SER A 16 1.858 -1.096 -1.438 1.00 0.00 H new ATOM 0 HA SER A 16 4.482 -0.734 -2.694 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.277 -2.792 -3.124 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.857 -2.823 -3.883 1.00 0.00 H new ATOM 0 HG SER A 16 4.063 -4.115 -2.102 1.00 0.00 H new ATOM 208 N LYS A 17 3.818 0.035 -4.986 1.00 0.00 N ATOM 209 CA LYS A 17 3.501 0.743 -6.246 1.00 0.00 C ATOM 210 C LYS A 17 2.469 0.012 -7.118 1.00 0.00 C ATOM 211 O LYS A 17 1.869 0.623 -8.008 1.00 0.00 O ATOM 212 CB LYS A 17 4.781 0.971 -7.057 1.00 0.00 C ATOM 213 CG LYS A 17 5.688 2.051 -6.486 1.00 0.00 C ATOM 214 CD LYS A 17 6.941 2.231 -7.330 1.00 0.00 C ATOM 215 CE LYS A 17 7.851 3.315 -6.769 1.00 0.00 C ATOM 216 NZ LYS A 17 7.305 4.683 -6.998 1.00 0.00 N ATOM 0 H LYS A 17 4.809 -0.182 -4.881 1.00 0.00 H new ATOM 0 HA LYS A 17 3.055 1.694 -5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.337 0.035 -7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.510 1.240 -8.078 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.144 2.994 -6.434 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.970 1.789 -5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.486 1.288 -7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.658 2.487 -8.351 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.988 3.155 -5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.835 3.236 -7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.957 5.388 -6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.198 4.848 -8.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.378 4.769 -6.535 1.00 0.00 H new ATOM 230 N PHE A 18 2.266 -1.289 -6.860 1.00 0.00 N ATOM 231 CA PHE A 18 1.296 -2.096 -7.610 1.00 0.00 C ATOM 232 C PHE A 18 -0.141 -1.824 -7.128 1.00 0.00 C ATOM 233 O PHE A 18 -1.107 -2.306 -7.730 1.00 0.00 O ATOM 234 CB PHE A 18 1.631 -3.586 -7.467 1.00 0.00 C ATOM 235 CG PHE A 18 1.202 -4.422 -8.644 1.00 0.00 C ATOM 236 CD1 PHE A 18 2.073 -4.656 -9.697 1.00 0.00 C ATOM 237 CD2 PHE A 18 -0.070 -4.970 -8.696 1.00 0.00 C ATOM 238 CE1 PHE A 18 1.683 -5.423 -10.778 1.00 0.00 C ATOM 239 CE2 PHE A 18 -0.465 -5.738 -9.776 1.00 0.00 C ATOM 240 CZ PHE A 18 0.412 -5.964 -10.818 1.00 0.00 C ATOM 0 H PHE A 18 2.764 -1.805 -6.134 1.00 0.00 H new ATOM 0 HA PHE A 18 1.358 -1.815 -8.661 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.707 -3.695 -7.329 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.153 -3.971 -6.566 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.067 -4.234 -9.672 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.760 -4.795 -7.884 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.371 -5.600 -11.591 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.458 -6.161 -9.804 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.105 -6.563 -11.663 1.00 0.00 H new ATOM 250 N GLY A 19 -0.258 -1.044 -6.043 1.00 0.00 N ATOM 251 CA GLY A 19 -1.556 -0.698 -5.484 1.00 0.00 C ATOM 252 C GLY A 19 -1.943 -1.582 -4.314 1.00 0.00 C ATOM 253 O GLY A 19 -3.064 -2.097 -4.274 1.00 0.00 O ATOM 0 H GLY A 19 0.536 -0.645 -5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.542 0.342 -5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.315 -0.778 -6.262 1.00 0.00 H new ATOM 257 N PHE A 20 -1.013 -1.759 -3.362 1.00 0.00 N ATOM 258 CA PHE A 20 -1.268 -2.596 -2.182 1.00 0.00 C ATOM 259 C PHE A 20 -0.727 -1.954 -0.903 1.00 0.00 C ATOM 260 O PHE A 20 0.127 -1.067 -0.956 1.00 0.00 O ATOM 261 CB PHE A 20 -0.656 -3.992 -2.368 1.00 0.00 C ATOM 262 CG PHE A 20 -1.520 -4.930 -3.164 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.454 -5.736 -2.532 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.398 -5.007 -4.543 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.250 -6.600 -3.260 1.00 0.00 C ATOM 266 CE2 PHE A 20 -2.192 -5.870 -5.275 1.00 0.00 C ATOM 267 CZ PHE A 20 -3.119 -6.667 -4.633 1.00 0.00 C ATOM 0 H PHE A 20 -0.085 -1.337 -3.387 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.349 -2.690 -2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.310 -3.892 -2.864 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.467 -4.430 -1.388 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.561 -5.688 -1.458 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.675 -4.386 -5.051 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.974 -7.222 -2.755 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.087 -5.921 -6.349 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.740 -7.341 -5.204 1.00 0.00 H new ATOM 277 N CYS A 21 -1.249 -2.413 0.246 1.00 0.00 N ATOM 278 CA CYS A 21 -0.836 -1.909 1.557 1.00 0.00 C ATOM 279 C CYS A 21 -0.602 -3.057 2.534 1.00 0.00 C ATOM 280 O CYS A 21 -1.313 -4.066 2.496 1.00 0.00 O ATOM 281 CB CYS A 21 -1.886 -0.947 2.117 1.00 0.00 C ATOM 282 SG CYS A 21 -1.324 0.785 2.202 1.00 0.00 S ATOM 0 H CYS A 21 -1.964 -3.139 0.288 1.00 0.00 H new ATOM 0 HA CYS A 21 0.103 -1.370 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.781 -0.999 1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.171 -1.276 3.116 1.00 0.00 H new ATOM 288 N GLY A 22 0.400 -2.890 3.406 1.00 0.00 N ATOM 289 CA GLY A 22 0.731 -3.912 4.389 1.00 0.00 C ATOM 290 C GLY A 22 1.887 -3.506 5.283 1.00 0.00 C ATOM 291 O GLY A 22 2.655 -2.604 4.940 1.00 0.00 O ATOM 0 H GLY A 22 0.989 -2.058 3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.145 -4.117 5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.983 -4.839 3.874 1.00 0.00 H new ATOM 295 N SER A 23 2.010 -4.186 6.427 1.00 0.00 N ATOM 296 CA SER A 23 3.069 -3.902 7.392 1.00 0.00 C ATOM 297 C SER A 23 4.099 -5.029 7.427 1.00 0.00 C ATOM 298 O SER A 23 3.762 -6.196 7.203 1.00 0.00 O ATOM 299 CB SER A 23 2.469 -3.693 8.787 1.00 0.00 C ATOM 300 OG SER A 23 3.440 -3.204 9.698 1.00 0.00 O ATOM 0 H SER A 23 1.383 -4.941 6.706 1.00 0.00 H new ATOM 0 HA SER A 23 3.576 -2.989 7.080 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.638 -2.990 8.726 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.063 -4.635 9.156 1.00 0.00 H new ATOM 0 HG SER A 23 3.029 -3.079 10.579 1.00 0.00 H new ATOM 306 N GLY A 24 5.353 -4.660 7.710 1.00 0.00 N ATOM 307 CA GLY A 24 6.437 -5.631 7.780 1.00 0.00 C ATOM 308 C GLY A 24 7.337 -5.607 6.545 1.00 0.00 C ATOM 309 O GLY A 24 7.083 -4.822 5.627 1.00 0.00 O ATOM 0 H GLY A 24 5.636 -3.697 7.893 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.039 -5.432 8.666 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.017 -6.630 7.898 1.00 0.00 H new ATOM 313 N PRO A 25 8.410 -6.459 6.483 1.00 0.00 N ATOM 314 CA PRO A 25 9.332 -6.508 5.333 1.00 0.00 C ATOM 315 C PRO A 25 8.741 -7.278 4.140 1.00 0.00 C ATOM 316 O PRO A 25 9.259 -8.323 3.724 1.00 0.00 O ATOM 317 CB PRO A 25 10.585 -7.220 5.896 1.00 0.00 C ATOM 318 CG PRO A 25 10.318 -7.442 7.353 1.00 0.00 C ATOM 319 CD PRO A 25 8.828 -7.428 7.515 1.00 0.00 C ATOM 0 HA PRO A 25 9.546 -5.514 4.939 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.759 -8.166 5.383 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.477 -6.611 5.752 1.00 0.00 H new ATOM 0 HG2 PRO A 25 10.736 -8.392 7.684 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.782 -6.662 7.957 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.391 -8.413 7.349 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.530 -7.112 8.515 1.00 0.00 H new ATOM 327 N ALA A 26 7.644 -6.738 3.599 1.00 0.00 N ATOM 328 CA ALA A 26 6.946 -7.336 2.458 1.00 0.00 C ATOM 329 C ALA A 26 6.476 -6.248 1.499 1.00 0.00 C ATOM 330 O ALA A 26 6.681 -6.345 0.286 1.00 0.00 O ATOM 331 CB ALA A 26 5.769 -8.191 2.926 1.00 0.00 C ATOM 0 H ALA A 26 7.217 -5.877 3.939 1.00 0.00 H new ATOM 0 HA ALA A 26 7.643 -7.987 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.267 -8.624 2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.134 -8.990 3.571 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.066 -7.570 3.480 1.00 0.00 H new ATOM 337 N TYR A 27 5.844 -5.216 2.065 1.00 0.00 N ATOM 338 CA TYR A 27 5.351 -4.074 1.296 1.00 0.00 C ATOM 339 C TYR A 27 6.224 -2.844 1.565 1.00 0.00 C ATOM 340 O TYR A 27 6.027 -1.785 0.959 1.00 0.00 O ATOM 341 CB TYR A 27 3.887 -3.774 1.654 1.00 0.00 C ATOM 342 CG TYR A 27 2.931 -4.907 1.338 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.603 -5.850 2.304 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.360 -5.031 0.078 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.733 -6.887 2.021 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.490 -6.066 -0.212 1.00 0.00 C ATOM 347 CZ TYR A 27 1.180 -6.990 0.763 1.00 0.00 C ATOM 348 OH TYR A 27 0.315 -8.021 0.478 1.00 0.00 O ATOM 0 H TYR A 27 5.661 -5.150 3.066 1.00 0.00 H new ATOM 0 HA TYR A 27 5.403 -4.320 0.235 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.823 -3.544 2.718 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.567 -2.882 1.116 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.034 -5.772 3.291 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.599 -4.308 -0.687 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.488 -7.613 2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.056 -6.150 -1.197 1.00 0.00 H new ATOM 0 HH TYR A 27 0.014 -7.948 -0.452 1.00 0.00 H new ATOM 358 N CYS A 28 7.199 -3.008 2.475 1.00 0.00 N ATOM 359 CA CYS A 28 8.115 -1.934 2.847 1.00 0.00 C ATOM 360 C CYS A 28 9.405 -1.984 2.024 1.00 0.00 C ATOM 361 O CYS A 28 9.898 -0.944 1.575 1.00 0.00 O ATOM 362 CB CYS A 28 8.443 -2.013 4.342 1.00 0.00 C ATOM 363 SG CYS A 28 6.990 -1.849 5.430 1.00 0.00 S ATOM 0 H CYS A 28 7.368 -3.886 2.967 1.00 0.00 H new ATOM 0 HA CYS A 28 7.619 -0.987 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.931 -2.966 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.159 -1.229 4.588 1.00 0.00 H new ATOM 369 N GLY A 29 9.940 -3.197 1.832 1.00 0.00 N ATOM 370 CA GLY A 29 11.165 -3.375 1.066 1.00 0.00 C ATOM 371 C GLY A 29 12.361 -3.678 1.946 1.00 0.00 C ATOM 372 O GLY A 29 13.028 -4.702 1.760 1.00 0.00 O ATOM 0 H GLY A 29 9.541 -4.061 2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.028 -4.187 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.363 -2.472 0.488 1.00 0.00 H new ATOM 376 N GLY A 30 12.628 -2.784 2.903 1.00 0.00 N ATOM 377 CA GLY A 30 13.748 -2.958 3.814 1.00 0.00 C ATOM 378 C GLY A 30 14.240 -1.644 4.388 1.00 0.00 C ATOM 379 O GLY A 30 15.131 -1.023 3.772 1.00 0.00 O ATOM 380 OXT GLY A 30 13.733 -1.236 5.455 1.00 0.00 O ATOM 0 H GLY A 30 12.082 -1.937 3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 30 13.450 -3.618 4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 30 14.566 -3.450 3.288 1.00 0.00 H new TER 384 GLY A 30