USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 7 THR OG1 : rot -29:sc= -1! USER MOD Set 1.2: A 27 TYR OH : rot -145:sc= 1.67 USER MOD Single : A 1 ALA N :NH3+ -114:sc= 0.157 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -76:sc= -3.92! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -58:sc= -0.864! USER MOD Single : A 17 SER OG : rot -30:sc= -8.05! USER MOD Single : A 23 SER OG : rot -58:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.074 -13.484 5.420 1.00 0.00 N ATOM 2 CA ALA A 1 -1.394 -12.448 4.593 1.00 0.00 C ATOM 3 C ALA A 1 -1.214 -11.178 5.420 1.00 0.00 C ATOM 4 O ALA A 1 -1.712 -11.081 6.540 1.00 0.00 O ATOM 5 CB ALA A 1 -2.244 -12.149 3.357 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.422 -14.277 5.589 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.358 -13.070 6.331 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.917 -13.830 4.919 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.416 -12.811 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.749 -11.391 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.367 -13.060 2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.222 -11.783 3.668 1.00 0.00 H new ATOM 13 N THR A 2 -0.504 -10.204 4.858 1.00 0.00 N ATOM 14 CA THR A 2 -0.268 -8.947 5.550 1.00 0.00 C ATOM 15 C THR A 2 -0.789 -7.778 4.727 1.00 0.00 C ATOM 16 O THR A 2 -0.231 -7.446 3.684 1.00 0.00 O ATOM 17 CB THR A 2 1.233 -8.765 5.802 1.00 0.00 C ATOM 18 OG1 THR A 2 1.707 -9.820 6.627 1.00 0.00 O ATOM 19 CG2 THR A 2 1.480 -7.424 6.494 1.00 0.00 C ATOM 0 H THR A 2 -0.085 -10.263 3.930 1.00 0.00 H new ATOM 0 HA THR A 2 -0.798 -8.972 6.502 1.00 0.00 H new ATOM 0 HB THR A 2 1.763 -8.782 4.850 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.667 -9.704 6.787 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.548 -7.298 6.672 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.120 -6.615 5.859 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.949 -7.402 7.446 1.00 0.00 H new ATOM 27 N CYS A 3 -1.854 -7.157 5.210 1.00 0.00 N ATOM 28 CA CYS A 3 -2.441 -6.018 4.520 1.00 0.00 C ATOM 29 C CYS A 3 -1.741 -4.724 4.923 1.00 0.00 C ATOM 30 O CYS A 3 -1.486 -4.487 6.104 1.00 0.00 O ATOM 31 CB CYS A 3 -3.930 -5.916 4.859 1.00 0.00 C ATOM 32 SG CYS A 3 -4.793 -7.362 4.205 1.00 0.00 S ATOM 0 H CYS A 3 -2.328 -7.421 6.074 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.317 -6.166 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.065 -5.855 5.939 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.350 -5.005 4.433 1.00 0.00 H new ATOM 37 N TYR A 4 -1.442 -3.885 3.935 1.00 0.00 N ATOM 38 CA TYR A 4 -0.779 -2.612 4.200 1.00 0.00 C ATOM 39 C TYR A 4 -0.884 -1.689 2.989 1.00 0.00 C ATOM 40 O TYR A 4 -1.006 -2.152 1.852 1.00 0.00 O ATOM 41 CB TYR A 4 0.693 -2.854 4.535 1.00 0.00 C ATOM 42 CG TYR A 4 1.378 -3.514 3.362 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.861 -2.734 2.306 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.526 -4.907 3.331 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.495 -3.346 1.217 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.159 -5.519 2.243 1.00 0.00 C ATOM 47 CZ TYR A 4 2.643 -4.737 1.186 1.00 0.00 C ATOM 48 OH TYR A 4 3.268 -5.341 0.113 1.00 0.00 O ATOM 0 H TYR A 4 -1.646 -4.061 2.951 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.272 -2.135 5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.183 -1.909 4.770 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.776 -3.485 5.420 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.745 -1.661 2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.152 -5.508 4.146 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.869 -2.745 0.402 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.274 -6.593 2.218 1.00 0.00 H new ATOM 0 HH TYR A 4 2.655 -5.365 -0.651 1.00 0.00 H new ATOM 58 N CYS A 5 -0.831 -0.383 3.236 1.00 0.00 N ATOM 59 CA CYS A 5 -0.922 0.585 2.158 1.00 0.00 C ATOM 60 C CYS A 5 0.466 0.914 1.613 1.00 0.00 C ATOM 61 O CYS A 5 1.435 1.002 2.367 1.00 0.00 O ATOM 62 CB CYS A 5 -1.584 1.865 2.664 1.00 0.00 C ATOM 63 SG CYS A 5 -2.948 1.465 3.789 1.00 0.00 S ATOM 0 H CYS A 5 -0.726 0.022 4.166 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.523 0.153 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.849 2.484 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.957 2.447 1.821 1.00 0.00 H new ATOM 68 N ARG A 6 0.553 1.090 0.299 1.00 0.00 N ATOM 69 CA ARG A 6 1.828 1.408 -0.336 1.00 0.00 C ATOM 70 C ARG A 6 1.651 2.507 -1.380 1.00 0.00 C ATOM 71 O ARG A 6 0.560 2.699 -1.918 1.00 0.00 O ATOM 72 CB ARG A 6 2.403 0.155 -1.004 1.00 0.00 C ATOM 73 CG ARG A 6 1.462 -0.319 -2.110 1.00 0.00 C ATOM 74 CD ARG A 6 2.285 -0.860 -3.276 1.00 0.00 C ATOM 75 NE ARG A 6 3.289 -1.801 -2.799 1.00 0.00 N ATOM 76 CZ ARG A 6 4.471 -1.907 -3.396 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.748 -1.162 -4.431 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.353 -2.759 -2.948 1.00 0.00 N ATOM 0 H ARG A 6 -0.236 1.019 -0.343 1.00 0.00 H new ATOM 0 HA ARG A 6 2.516 1.762 0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.387 0.372 -1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.536 -0.634 -0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.796 -1.094 -1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.833 0.505 -2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.629 -1.352 -3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.770 -0.036 -3.800 1.00 0.00 H new ATOM 0 HE ARG A 6 3.081 -2.389 -1.992 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.057 -0.499 -4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.655 -1.243 -4.890 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.134 -3.342 -2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.261 -2.841 -3.406 1.00 0.00 H new ATOM 92 N THR A 7 2.732 3.226 -1.666 1.00 0.00 N ATOM 93 CA THR A 7 2.680 4.302 -2.649 1.00 0.00 C ATOM 94 C THR A 7 2.791 3.742 -4.064 1.00 0.00 C ATOM 95 O THR A 7 3.811 3.911 -4.733 1.00 0.00 O ATOM 96 CB THR A 7 3.823 5.290 -2.399 1.00 0.00 C ATOM 97 OG1 THR A 7 3.595 5.972 -1.174 1.00 0.00 O ATOM 98 CG2 THR A 7 3.888 6.301 -3.544 1.00 0.00 C ATOM 0 H THR A 7 3.646 3.085 -1.236 1.00 0.00 H new ATOM 0 HA THR A 7 1.724 4.816 -2.548 1.00 0.00 H new ATOM 0 HB THR A 7 4.767 4.748 -2.345 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.631 6.027 -1.004 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.702 7.003 -3.364 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.063 5.776 -4.483 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.946 6.846 -3.602 1.00 0.00 H new ATOM 106 N GLY A 8 1.732 3.078 -4.516 1.00 0.00 N ATOM 107 CA GLY A 8 1.719 2.500 -5.856 1.00 0.00 C ATOM 108 C GLY A 8 1.207 1.062 -5.826 1.00 0.00 C ATOM 109 O GLY A 8 0.823 0.555 -4.770 1.00 0.00 O ATOM 0 H GLY A 8 0.878 2.927 -3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.087 3.101 -6.509 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.725 2.523 -6.276 1.00 0.00 H new ATOM 113 N ARG A 9 1.209 0.409 -6.987 1.00 0.00 N ATOM 114 CA ARG A 9 0.748 -0.969 -7.083 1.00 0.00 C ATOM 115 C ARG A 9 1.682 -1.897 -6.316 1.00 0.00 C ATOM 116 O ARG A 9 2.845 -1.568 -6.082 1.00 0.00 O ATOM 117 CB ARG A 9 0.685 -1.395 -8.546 1.00 0.00 C ATOM 118 CG ARG A 9 0.117 -2.809 -8.633 1.00 0.00 C ATOM 119 CD ARG A 9 -0.140 -3.162 -10.094 1.00 0.00 C ATOM 120 NE ARG A 9 1.116 -3.209 -10.836 1.00 0.00 N ATOM 121 CZ ARG A 9 1.130 -3.283 -12.163 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.008 -3.313 -12.829 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.268 -3.325 -12.801 1.00 0.00 N ATOM 0 H ARG A 9 1.524 0.813 -7.869 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.248 -1.034 -6.646 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.060 -0.704 -9.112 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.680 -1.362 -8.990 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.815 -3.521 -8.193 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.809 -2.876 -8.063 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.644 -4.127 -10.158 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.806 -2.424 -10.541 1.00 0.00 H new ATOM 0 HE ARG A 9 1.999 -3.185 -10.327 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.882 -3.280 -12.331 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.021 -3.370 -13.847 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.145 -3.301 -12.281 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.280 -3.382 -13.819 1.00 0.00 H new ATOM 137 N CYS A 10 1.164 -3.052 -5.918 1.00 0.00 N ATOM 138 CA CYS A 10 1.960 -4.018 -5.170 1.00 0.00 C ATOM 139 C CYS A 10 2.370 -5.179 -6.066 1.00 0.00 C ATOM 140 O CYS A 10 2.198 -5.127 -7.283 1.00 0.00 O ATOM 141 CB CYS A 10 1.156 -4.549 -3.986 1.00 0.00 C ATOM 142 SG CYS A 10 1.336 -3.426 -2.577 1.00 0.00 S ATOM 0 H CYS A 10 0.203 -3.342 -6.099 1.00 0.00 H new ATOM 0 HA CYS A 10 2.857 -3.518 -4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.105 -4.640 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.503 -5.546 -3.716 1.00 0.00 H new ATOM 147 N ALA A 11 2.910 -6.228 -5.456 1.00 0.00 N ATOM 148 CA ALA A 11 3.347 -7.396 -6.213 1.00 0.00 C ATOM 149 C ALA A 11 2.158 -8.283 -6.564 1.00 0.00 C ATOM 150 O ALA A 11 1.095 -8.183 -5.954 1.00 0.00 O ATOM 151 CB ALA A 11 4.366 -8.198 -5.398 1.00 0.00 C ATOM 0 H ALA A 11 3.055 -6.294 -4.449 1.00 0.00 H new ATOM 0 HA ALA A 11 3.813 -7.053 -7.137 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.687 -9.068 -5.971 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.230 -7.571 -5.177 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.908 -8.527 -4.465 1.00 0.00 H new ATOM 157 N THR A 12 2.347 -9.153 -7.549 1.00 0.00 N ATOM 158 CA THR A 12 1.282 -10.054 -7.974 1.00 0.00 C ATOM 159 C THR A 12 0.840 -10.940 -6.814 1.00 0.00 C ATOM 160 O THR A 12 -0.354 -11.164 -6.611 1.00 0.00 O ATOM 161 CB THR A 12 1.766 -10.927 -9.134 1.00 0.00 C ATOM 162 OG1 THR A 12 2.080 -10.102 -10.247 1.00 0.00 O ATOM 163 CG2 THR A 12 0.665 -11.915 -9.523 1.00 0.00 C ATOM 0 H THR A 12 3.221 -9.254 -8.065 1.00 0.00 H new ATOM 0 HA THR A 12 0.433 -9.455 -8.304 1.00 0.00 H new ATOM 0 HB THR A 12 2.655 -11.478 -8.829 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.392 -10.660 -10.990 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.010 -12.537 -10.349 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.425 -12.547 -8.668 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.225 -11.366 -9.829 1.00 0.00 H new ATOM 171 N ARG A 13 1.807 -11.441 -6.058 1.00 0.00 N ATOM 172 CA ARG A 13 1.509 -12.304 -4.922 1.00 0.00 C ATOM 173 C ARG A 13 0.601 -11.580 -3.931 1.00 0.00 C ATOM 174 O ARG A 13 -0.202 -12.204 -3.238 1.00 0.00 O ATOM 175 CB ARG A 13 2.807 -12.708 -4.222 1.00 0.00 C ATOM 176 CG ARG A 13 3.720 -13.439 -5.209 1.00 0.00 C ATOM 177 CD ARG A 13 3.231 -14.875 -5.400 1.00 0.00 C ATOM 178 NE ARG A 13 4.167 -15.618 -6.235 1.00 0.00 N ATOM 179 CZ ARG A 13 3.933 -15.815 -7.528 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.850 -15.338 -8.076 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.789 -16.485 -8.251 1.00 0.00 N ATOM 0 H ARG A 13 2.800 -11.266 -6.209 1.00 0.00 H new ATOM 0 HA ARG A 13 0.999 -13.196 -5.286 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.311 -11.824 -3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.587 -13.352 -3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.728 -12.917 -6.166 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.745 -13.440 -4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.129 -15.364 -4.431 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.243 -14.872 -5.861 1.00 0.00 H new ATOM 0 HE ARG A 13 5.019 -15.994 -5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.182 -14.813 -7.512 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.671 -15.490 -9.069 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.637 -16.857 -7.823 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.610 -16.637 -9.244 1.00 0.00 H new ATOM 195 N GLU A 14 0.737 -10.260 -3.866 1.00 0.00 N ATOM 196 CA GLU A 14 -0.073 -9.461 -2.955 1.00 0.00 C ATOM 197 C GLU A 14 -1.516 -9.387 -3.440 1.00 0.00 C ATOM 198 O GLU A 14 -1.806 -9.689 -4.597 1.00 0.00 O ATOM 199 CB GLU A 14 0.507 -8.050 -2.836 1.00 0.00 C ATOM 200 CG GLU A 14 2.018 -8.098 -3.040 1.00 0.00 C ATOM 201 CD GLU A 14 2.697 -7.013 -2.210 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.997 -6.309 -1.503 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.909 -6.897 -2.301 1.00 0.00 O ATOM 0 H GLU A 14 1.396 -9.724 -4.430 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.059 -9.939 -1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.051 -7.395 -3.578 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.275 -7.632 -1.856 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.400 -9.078 -2.753 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.254 -7.960 -4.095 1.00 0.00 H new ATOM 210 N SER A 15 -2.421 -8.999 -2.543 1.00 0.00 N ATOM 211 CA SER A 15 -3.833 -8.902 -2.888 1.00 0.00 C ATOM 212 C SER A 15 -4.404 -7.563 -2.471 1.00 0.00 C ATOM 213 O SER A 15 -4.193 -7.112 -1.352 1.00 0.00 O ATOM 214 CB SER A 15 -4.605 -10.012 -2.201 1.00 0.00 C ATOM 215 OG SER A 15 -4.133 -10.172 -0.870 1.00 0.00 O ATOM 0 H SER A 15 -2.201 -8.749 -1.579 1.00 0.00 H new ATOM 0 HA SER A 15 -3.926 -8.998 -3.970 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.669 -9.777 -2.194 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.488 -10.945 -2.753 1.00 0.00 H new ATOM 0 HG SER A 15 -3.172 -10.366 -0.885 1.00 0.00 H new ATOM 221 N LEU A 16 -5.138 -6.937 -3.378 1.00 0.00 N ATOM 222 CA LEU A 16 -5.738 -5.634 -3.095 1.00 0.00 C ATOM 223 C LEU A 16 -7.008 -5.785 -2.270 1.00 0.00 C ATOM 224 O LEU A 16 -7.920 -6.522 -2.642 1.00 0.00 O ATOM 225 CB LEU A 16 -6.061 -4.906 -4.406 1.00 0.00 C ATOM 226 CG LEU A 16 -5.230 -3.623 -4.507 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.702 -2.626 -3.446 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.751 -3.950 -4.274 1.00 0.00 C ATOM 0 H LEU A 16 -5.334 -7.303 -4.310 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.019 -5.049 -2.521 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.848 -5.556 -5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.123 -4.666 -4.447 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.354 -3.188 -5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.111 -1.713 -3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.754 -2.392 -3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.577 -3.063 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.161 -3.037 -4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.626 -4.385 -3.282 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.413 -4.661 -5.028 1.00 0.00 H new ATOM 240 N SER A 17 -7.060 -5.080 -1.143 1.00 0.00 N ATOM 241 CA SER A 17 -8.224 -5.145 -0.269 1.00 0.00 C ATOM 242 C SER A 17 -9.047 -3.865 -0.371 1.00 0.00 C ATOM 243 O SER A 17 -10.232 -3.850 -0.037 1.00 0.00 O ATOM 244 CB SER A 17 -7.774 -5.346 1.178 1.00 0.00 C ATOM 245 OG SER A 17 -7.276 -4.120 1.691 1.00 0.00 O ATOM 0 H SER A 17 -6.316 -4.463 -0.817 1.00 0.00 H new ATOM 0 HA SER A 17 -8.843 -5.986 -0.582 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.609 -5.695 1.785 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.002 -6.114 1.227 1.00 0.00 H new ATOM 0 HG SER A 17 -6.887 -3.594 0.961 1.00 0.00 H new ATOM 251 N GLY A 18 -8.408 -2.791 -0.821 1.00 0.00 N ATOM 252 CA GLY A 18 -9.089 -1.507 -0.949 1.00 0.00 C ATOM 253 C GLY A 18 -8.092 -0.390 -1.237 1.00 0.00 C ATOM 254 O GLY A 18 -6.890 -0.628 -1.345 1.00 0.00 O ATOM 0 H GLY A 18 -7.427 -2.782 -1.101 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.825 -1.559 -1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.634 -1.286 -0.031 1.00 0.00 H new ATOM 258 N VAL A 19 -8.600 0.832 -1.367 1.00 0.00 N ATOM 259 CA VAL A 19 -7.742 1.978 -1.645 1.00 0.00 C ATOM 260 C VAL A 19 -7.398 2.707 -0.348 1.00 0.00 C ATOM 261 O VAL A 19 -8.284 3.083 0.419 1.00 0.00 O ATOM 262 CB VAL A 19 -8.457 2.941 -2.597 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.678 3.544 -1.898 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.499 4.061 -3.000 1.00 0.00 C ATOM 0 H VAL A 19 -9.592 1.053 -1.285 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.822 1.623 -2.109 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.780 2.398 -3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.185 4.229 -2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.363 2.747 -1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.357 4.087 -1.009 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.006 4.747 -3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.177 4.602 -2.110 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.630 3.634 -3.500 1.00 0.00 H new ATOM 274 N CYS A 20 -6.107 2.895 -0.111 1.00 0.00 N ATOM 275 CA CYS A 20 -5.645 3.575 1.096 1.00 0.00 C ATOM 276 C CYS A 20 -5.475 5.069 0.842 1.00 0.00 C ATOM 277 O CYS A 20 -5.574 5.534 -0.293 1.00 0.00 O ATOM 278 CB CYS A 20 -4.312 2.979 1.539 1.00 0.00 C ATOM 279 SG CYS A 20 -4.600 1.551 2.614 1.00 0.00 S ATOM 0 H CYS A 20 -5.361 2.588 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.390 3.437 1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.731 2.677 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.726 3.731 2.068 1.00 0.00 H new ATOM 284 N GLU A 21 -5.215 5.818 1.908 1.00 0.00 N ATOM 285 CA GLU A 21 -5.024 7.260 1.791 1.00 0.00 C ATOM 286 C GLU A 21 -3.982 7.734 2.802 1.00 0.00 C ATOM 287 O GLU A 21 -4.215 7.690 4.012 1.00 0.00 O ATOM 288 CB GLU A 21 -6.345 7.986 2.034 1.00 0.00 C ATOM 289 CG GLU A 21 -6.130 9.492 1.884 1.00 0.00 C ATOM 290 CD GLU A 21 -7.453 10.228 2.073 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.483 9.582 1.990 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.414 11.428 2.291 1.00 0.00 O ATOM 0 H GLU A 21 -5.132 5.454 2.857 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.673 7.486 0.784 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.098 7.642 1.325 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.720 7.758 3.032 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.403 9.839 2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.719 9.713 0.899 1.00 0.00 H new ATOM 299 N ILE A 22 -2.831 8.169 2.300 1.00 0.00 N ATOM 300 CA ILE A 22 -1.756 8.627 3.173 1.00 0.00 C ATOM 301 C ILE A 22 -1.195 9.960 2.687 1.00 0.00 C ATOM 302 O ILE A 22 -1.049 10.186 1.486 1.00 0.00 O ATOM 303 CB ILE A 22 -0.635 7.584 3.202 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.194 6.246 3.704 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.473 8.054 4.149 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.234 5.119 3.327 1.00 0.00 C ATOM 0 H ILE A 22 -2.619 8.214 1.303 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.161 8.763 4.176 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.231 7.458 2.198 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.327 6.278 4.785 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.176 6.063 3.267 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.272 7.313 4.171 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.871 9.006 3.799 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.066 8.178 5.152 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.631 4.168 3.684 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.123 5.082 2.243 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.738 5.301 3.785 1.00 0.00 H new ATOM 318 N SER A 23 -0.880 10.842 3.626 1.00 0.00 N ATOM 319 CA SER A 23 -0.332 12.150 3.278 1.00 0.00 C ATOM 320 C SER A 23 -1.296 12.911 2.374 1.00 0.00 C ATOM 321 O SER A 23 -0.886 13.791 1.616 1.00 0.00 O ATOM 322 CB SER A 23 1.009 11.979 2.564 1.00 0.00 C ATOM 323 OG SER A 23 0.787 11.881 1.162 1.00 0.00 O ATOM 0 H SER A 23 -0.992 10.680 4.627 1.00 0.00 H new ATOM 0 HA SER A 23 -0.186 12.719 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.661 12.825 2.782 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.516 11.085 2.927 1.00 0.00 H new ATOM 0 HG SER A 23 0.186 11.129 0.978 1.00 0.00 H new ATOM 329 N GLY A 24 -2.575 12.565 2.458 1.00 0.00 N ATOM 330 CA GLY A 24 -3.589 13.222 1.641 1.00 0.00 C ATOM 331 C GLY A 24 -3.594 12.658 0.224 1.00 0.00 C ATOM 332 O GLY A 24 -4.360 13.103 -0.630 1.00 0.00 O ATOM 0 H GLY A 24 -2.933 11.839 3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.571 13.087 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.398 14.295 1.609 1.00 0.00 H new ATOM 336 N ARG A 25 -2.733 11.673 -0.018 1.00 0.00 N ATOM 337 CA ARG A 25 -2.644 11.052 -1.331 1.00 0.00 C ATOM 338 C ARG A 25 -3.288 9.671 -1.320 1.00 0.00 C ATOM 339 O ARG A 25 -3.453 9.062 -0.265 1.00 0.00 O ATOM 340 CB ARG A 25 -1.180 10.943 -1.763 1.00 0.00 C ATOM 341 CG ARG A 25 -1.092 10.152 -3.070 1.00 0.00 C ATOM 342 CD ARG A 25 0.349 10.181 -3.585 1.00 0.00 C ATOM 343 NE ARG A 25 1.238 9.510 -2.645 1.00 0.00 N ATOM 344 CZ ARG A 25 2.556 9.548 -2.801 1.00 0.00 C ATOM 345 NH1 ARG A 25 3.077 10.193 -3.808 1.00 0.00 N ATOM 346 NH2 ARG A 25 3.332 8.941 -1.945 1.00 0.00 N ATOM 0 H ARG A 25 -2.091 11.291 0.676 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.181 11.678 -2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.754 11.937 -1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.596 10.449 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.411 9.123 -2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.764 10.580 -3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.404 9.694 -4.558 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.671 11.213 -3.726 1.00 0.00 H new ATOM 0 HE ARG A 25 0.841 9.003 -1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.472 10.669 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.090 10.221 -3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.926 8.438 -1.156 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.345 8.970 -2.065 1.00 0.00 H new ATOM 360 N LEU A 26 -3.663 9.190 -2.499 1.00 0.00 N ATOM 361 CA LEU A 26 -4.303 7.885 -2.610 1.00 0.00 C ATOM 362 C LEU A 26 -3.268 6.765 -2.536 1.00 0.00 C ATOM 363 O LEU A 26 -2.259 6.790 -3.241 1.00 0.00 O ATOM 364 CB LEU A 26 -5.067 7.793 -3.934 1.00 0.00 C ATOM 365 CG LEU A 26 -5.845 6.477 -3.984 1.00 0.00 C ATOM 366 CD1 LEU A 26 -6.970 6.585 -5.016 1.00 0.00 C ATOM 367 CD2 LEU A 26 -4.905 5.330 -4.372 1.00 0.00 C ATOM 0 H LEU A 26 -3.536 9.679 -3.385 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.998 7.771 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.751 8.636 -4.031 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.372 7.849 -4.772 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.270 6.276 -3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.523 5.647 -5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.645 7.394 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.544 6.791 -5.998 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.466 4.396 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.473 5.530 -5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.107 5.248 -3.634 1.00 0.00 H new ATOM 379 N TYR A 27 -3.532 5.784 -1.685 1.00 0.00 N ATOM 380 CA TYR A 27 -2.629 4.649 -1.521 1.00 0.00 C ATOM 381 C TYR A 27 -3.351 3.342 -1.823 1.00 0.00 C ATOM 382 O TYR A 27 -4.575 3.266 -1.749 1.00 0.00 O ATOM 383 CB TYR A 27 -2.077 4.615 -0.104 1.00 0.00 C ATOM 384 CG TYR A 27 -0.808 5.427 -0.036 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.843 6.805 -0.253 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.409 4.792 0.246 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.340 7.550 -0.189 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.591 5.539 0.311 1.00 0.00 C ATOM 389 CZ TYR A 27 1.555 6.918 0.092 1.00 0.00 C ATOM 390 OH TYR A 27 2.719 7.659 0.154 1.00 0.00 O ATOM 0 H TYR A 27 -4.364 5.749 -1.096 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.804 4.765 -2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.814 5.014 0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.879 3.586 0.195 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.781 7.295 -0.470 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.435 3.725 0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.314 8.617 -0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.529 5.050 0.530 1.00 0.00 H new ATOM 0 HH TYR A 27 3.465 7.125 -0.189 1.00 0.00 H new ATOM 400 N ARG A 28 -2.586 2.313 -2.176 1.00 0.00 N ATOM 401 CA ARG A 28 -3.171 1.014 -2.491 1.00 0.00 C ATOM 402 C ARG A 28 -2.928 0.036 -1.347 1.00 0.00 C ATOM 403 O ARG A 28 -1.822 -0.043 -0.814 1.00 0.00 O ATOM 404 CB ARG A 28 -2.545 0.460 -3.775 1.00 0.00 C ATOM 405 CG ARG A 28 -2.782 1.441 -4.924 1.00 0.00 C ATOM 406 CD ARG A 28 -4.178 1.219 -5.509 1.00 0.00 C ATOM 407 NE ARG A 28 -4.237 -0.073 -6.184 1.00 0.00 N ATOM 408 CZ ARG A 28 -5.339 -0.473 -6.809 1.00 0.00 C ATOM 409 NH1 ARG A 28 -6.394 0.297 -6.828 1.00 0.00 N ATOM 410 NH2 ARG A 28 -5.368 -1.633 -7.406 1.00 0.00 N ATOM 0 H ARG A 28 -1.569 2.352 -2.251 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.244 1.139 -2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.476 0.303 -3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.981 -0.510 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.686 2.466 -4.566 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.026 1.301 -5.697 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.924 1.258 -4.715 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.418 2.017 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.417 -0.680 -6.176 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.371 1.205 -6.363 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.240 -0.009 -7.308 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.544 -2.234 -7.393 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.215 -1.939 -7.885 1.00 0.00 H new ATOM 424 N LEU A 29 -3.968 -0.703 -0.974 1.00 0.00 N ATOM 425 CA LEU A 29 -3.854 -1.670 0.111 1.00 0.00 C ATOM 426 C LEU A 29 -3.727 -3.083 -0.432 1.00 0.00 C ATOM 427 O LEU A 29 -4.715 -3.685 -0.853 1.00 0.00 O ATOM 428 CB LEU A 29 -5.085 -1.582 1.020 1.00 0.00 C ATOM 429 CG LEU A 29 -4.991 -2.637 2.125 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.669 -2.467 2.875 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.153 -2.448 3.102 1.00 0.00 C ATOM 0 H LEU A 29 -4.892 -0.652 -1.403 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.957 -1.434 0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.153 -0.587 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.992 -1.735 0.435 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.038 -3.634 1.686 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.599 -3.217 3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.838 -2.591 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.627 -1.471 3.317 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.090 -3.197 3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.100 -1.452 3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.098 -2.560 2.570 1.00 0.00 H new ATOM 443 N CYS A 30 -2.509 -3.615 -0.402 1.00 0.00 N ATOM 444 CA CYS A 30 -2.270 -4.968 -0.888 1.00 0.00 C ATOM 445 C CYS A 30 -1.968 -5.909 0.278 1.00 0.00 C ATOM 446 O CYS A 30 -1.357 -5.495 1.265 1.00 0.00 O ATOM 447 CB CYS A 30 -1.107 -4.983 -1.870 1.00 0.00 C ATOM 448 SG CYS A 30 0.392 -4.375 -1.070 1.00 0.00 S ATOM 0 H CYS A 30 -1.681 -3.135 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.171 -5.310 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.946 -5.996 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.344 -4.363 -2.735 1.00 0.00 H new ATOM 453 N CYS A 31 -2.401 -7.172 0.169 1.00 0.00 N ATOM 454 CA CYS A 31 -2.171 -8.128 1.232 1.00 0.00 C ATOM 455 C CYS A 31 -1.363 -9.311 0.712 1.00 0.00 C ATOM 456 O CYS A 31 -1.588 -9.788 -0.399 1.00 0.00 O ATOM 457 CB CYS A 31 -3.511 -8.612 1.781 1.00 0.00 C ATOM 458 SG CYS A 31 -4.550 -7.197 2.213 1.00 0.00 S ATOM 0 H CYS A 31 -2.905 -7.541 -0.638 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.607 -7.645 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.015 -9.231 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.349 -9.236 2.660 1.00 0.00 H new ATOM 463 N ARG A 32 -0.417 -9.776 1.521 1.00 0.00 N ATOM 464 CA ARG A 32 0.427 -10.902 1.130 1.00 0.00 C ATOM 465 C ARG A 32 0.802 -11.741 2.347 1.00 0.00 C ATOM 466 O ARG A 32 1.199 -11.160 3.342 1.00 0.00 O ATOM 467 CB ARG A 32 1.688 -10.385 0.444 1.00 0.00 C ATOM 468 CG ARG A 32 2.491 -9.537 1.428 1.00 0.00 C ATOM 469 CD ARG A 32 3.416 -8.606 0.649 1.00 0.00 C ATOM 470 NE ARG A 32 4.258 -7.845 1.569 1.00 0.00 N ATOM 471 CZ ARG A 32 5.117 -6.933 1.125 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.218 -6.699 -0.155 1.00 0.00 N ATOM 473 NH2 ARG A 32 5.860 -6.270 1.970 1.00 0.00 N ATOM 474 OXT ARG A 32 0.687 -12.954 2.265 1.00 0.00 O ATOM 0 H ARG A 32 -0.215 -9.395 2.445 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.130 -11.532 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.292 -11.221 0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.422 -9.792 -0.431 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.818 -8.956 2.059 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.074 -10.179 2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.040 -9.187 -0.031 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.826 -7.924 0.036 1.00 0.00 H new ATOM 0 HE ARG A 32 4.185 -8.017 2.572 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.638 -7.216 -0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.877 -5.999 -0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.781 -6.452 2.971 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.519 -5.570 1.629 1.00 0.00 H new