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 Single : A 1 ALA N :NH3+ -113:sc= 0.154 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -74:sc= -0.795! USER MOD Single : A 7 THR OG1 : rot -70:sc= 1.03 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -63:sc= -0.435! USER MOD Single : A 17 SER OG : rot -24:sc= -8.74! USER MOD Single : A 23 SER OG : rot 54:sc= -1.1! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.949 -13.480 5.309 1.00 0.00 N ATOM 2 CA ALA A 1 -1.292 -12.437 4.473 1.00 0.00 C ATOM 3 C ALA A 1 -1.075 -11.181 5.309 1.00 0.00 C ATOM 4 O ALA A 1 -1.545 -11.089 6.443 1.00 0.00 O ATOM 5 CB ALA A 1 -2.181 -12.116 3.270 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.291 -14.271 5.458 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.214 -13.072 6.228 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.802 -13.826 4.825 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.328 -12.802 4.119 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.702 -11.353 2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.329 -13.018 2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.146 -11.748 3.619 1.00 0.00 H new ATOM 13 N THR A 2 -0.365 -10.210 4.741 1.00 0.00 N ATOM 14 CA THR A 2 -0.099 -8.962 5.442 1.00 0.00 C ATOM 15 C THR A 2 -0.629 -7.777 4.645 1.00 0.00 C ATOM 16 O THR A 2 -0.113 -7.454 3.577 1.00 0.00 O ATOM 17 CB THR A 2 1.410 -8.799 5.660 1.00 0.00 C ATOM 18 OG1 THR A 2 1.878 -9.825 6.523 1.00 0.00 O ATOM 19 CG2 THR A 2 1.693 -7.432 6.286 1.00 0.00 C ATOM 0 H THR A 2 0.033 -10.264 3.804 1.00 0.00 H new ATOM 0 HA THR A 2 -0.606 -8.992 6.406 1.00 0.00 H new ATOM 0 HB THR A 2 1.924 -8.870 4.702 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.843 -9.722 6.661 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.766 -7.318 6.440 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.336 -6.646 5.620 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.179 -7.357 7.244 1.00 0.00 H new ATOM 27 N CYS A 3 -1.663 -7.134 5.174 1.00 0.00 N ATOM 28 CA CYS A 3 -2.256 -5.985 4.504 1.00 0.00 C ATOM 29 C CYS A 3 -1.510 -4.705 4.869 1.00 0.00 C ATOM 30 O CYS A 3 -1.194 -4.468 6.034 1.00 0.00 O ATOM 31 CB CYS A 3 -3.726 -5.847 4.913 1.00 0.00 C ATOM 32 SG CYS A 3 -4.651 -7.272 4.305 1.00 0.00 S ATOM 0 H CYS A 3 -2.105 -7.387 6.058 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.185 -6.141 3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.809 -5.781 5.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.144 -4.927 4.505 1.00 0.00 H new ATOM 37 N TYR A 4 -1.242 -3.877 3.863 1.00 0.00 N ATOM 38 CA TYR A 4 -0.544 -2.618 4.092 1.00 0.00 C ATOM 39 C TYR A 4 -0.673 -1.708 2.875 1.00 0.00 C ATOM 40 O TYR A 4 -0.775 -2.181 1.741 1.00 0.00 O ATOM 41 CB TYR A 4 0.935 -2.882 4.378 1.00 0.00 C ATOM 42 CG TYR A 4 1.570 -3.543 3.179 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.017 -2.764 2.106 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.715 -4.936 3.141 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.608 -3.376 0.994 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.304 -5.547 2.028 1.00 0.00 C ATOM 47 CZ TYR A 4 2.751 -4.768 0.955 1.00 0.00 C ATOM 48 OH TYR A 4 3.332 -5.371 -0.141 1.00 0.00 O ATOM 0 H TYR A 4 -1.495 -4.053 2.891 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.996 -2.125 4.953 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.445 -1.946 4.603 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.038 -3.520 5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.906 -1.690 2.136 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.373 -5.538 3.970 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.954 -2.774 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.414 -6.621 1.997 1.00 0.00 H new ATOM 0 HH TYR A 4 2.704 -5.356 -0.893 1.00 0.00 H new ATOM 58 N CYS A 5 -0.661 -0.400 3.113 1.00 0.00 N ATOM 59 CA CYS A 5 -0.778 0.562 2.029 1.00 0.00 C ATOM 60 C CYS A 5 0.603 0.958 1.511 1.00 0.00 C ATOM 61 O CYS A 5 1.536 1.155 2.291 1.00 0.00 O ATOM 62 CB CYS A 5 -1.511 1.811 2.519 1.00 0.00 C ATOM 63 SG CYS A 5 -2.826 1.348 3.678 1.00 0.00 S ATOM 0 H CYS A 5 -0.572 0.013 4.041 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.341 0.100 1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.808 2.487 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.936 2.349 1.671 1.00 0.00 H new ATOM 68 N ARG A 6 0.723 1.083 0.194 1.00 0.00 N ATOM 69 CA ARG A 6 1.991 1.469 -0.412 1.00 0.00 C ATOM 70 C ARG A 6 1.756 2.461 -1.549 1.00 0.00 C ATOM 71 O ARG A 6 0.701 2.449 -2.187 1.00 0.00 O ATOM 72 CB ARG A 6 2.722 0.234 -0.949 1.00 0.00 C ATOM 73 CG ARG A 6 2.145 -0.161 -2.312 1.00 0.00 C ATOM 74 CD ARG A 6 3.082 -1.153 -2.988 1.00 0.00 C ATOM 75 NE ARG A 6 4.347 -0.511 -3.324 1.00 0.00 N ATOM 76 CZ ARG A 6 4.495 0.172 -4.455 1.00 0.00 C ATOM 77 NH1 ARG A 6 3.498 0.274 -5.289 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.638 0.739 -4.731 1.00 0.00 N ATOM 0 H ARG A 6 -0.035 0.924 -0.469 1.00 0.00 H new ATOM 0 HA ARG A 6 2.607 1.943 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.788 0.443 -1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.620 -0.594 -0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.157 -0.604 -2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.021 0.723 -2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.262 -2.001 -2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.615 -1.546 -3.891 1.00 0.00 H new ATOM 0 HE ARG A 6 5.134 -0.587 -2.679 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.605 -0.170 -5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.611 0.798 -6.157 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.418 0.658 -4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.751 1.263 -5.599 1.00 0.00 H new ATOM 92 N THR A 7 2.745 3.307 -1.807 1.00 0.00 N ATOM 93 CA THR A 7 2.632 4.293 -2.877 1.00 0.00 C ATOM 94 C THR A 7 2.834 3.638 -4.242 1.00 0.00 C ATOM 95 O THR A 7 3.927 3.684 -4.807 1.00 0.00 O ATOM 96 CB THR A 7 3.676 5.395 -2.680 1.00 0.00 C ATOM 97 OG1 THR A 7 4.127 5.851 -3.948 1.00 0.00 O ATOM 98 CG2 THR A 7 4.860 4.843 -1.883 1.00 0.00 C ATOM 0 H THR A 7 3.627 3.332 -1.296 1.00 0.00 H new ATOM 0 HA THR A 7 1.632 4.724 -2.841 1.00 0.00 H new ATOM 0 HB THR A 7 3.229 6.225 -2.133 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.666 5.152 -4.374 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.603 5.629 -1.743 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.513 4.495 -0.910 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.309 4.012 -2.427 1.00 0.00 H new ATOM 106 N GLY A 8 1.772 3.034 -4.764 1.00 0.00 N ATOM 107 CA GLY A 8 1.842 2.377 -6.066 1.00 0.00 C ATOM 108 C GLY A 8 1.235 0.980 -6.002 1.00 0.00 C ATOM 109 O GLY A 8 0.580 0.621 -5.023 1.00 0.00 O ATOM 0 H GLY A 8 0.859 2.985 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.313 2.974 -6.808 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.881 2.312 -6.390 1.00 0.00 H new ATOM 113 N ARG A 9 1.471 0.189 -7.045 1.00 0.00 N ATOM 114 CA ARG A 9 0.962 -1.176 -7.094 1.00 0.00 C ATOM 115 C ARG A 9 1.856 -2.113 -6.287 1.00 0.00 C ATOM 116 O ARG A 9 3.021 -1.810 -6.034 1.00 0.00 O ATOM 117 CB ARG A 9 0.885 -1.655 -8.542 1.00 0.00 C ATOM 118 CG ARG A 9 0.478 -3.127 -8.568 1.00 0.00 C ATOM 119 CD ARG A 9 0.181 -3.549 -10.003 1.00 0.00 C ATOM 120 NE ARG A 9 -0.109 -4.977 -10.067 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.463 -5.560 -11.209 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.555 -4.852 -12.301 1.00 0.00 N ATOM 123 NH2 ARG A 9 -0.716 -6.840 -11.238 1.00 0.00 N ATOM 0 H ARG A 9 2.010 0.470 -7.864 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.037 -1.186 -6.658 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.162 -1.057 -9.097 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.850 -1.524 -9.032 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.277 -3.743 -8.155 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.401 -3.283 -7.943 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.667 -2.982 -10.387 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.034 -3.316 -10.640 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.039 -5.540 -9.219 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.355 -3.852 -12.279 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.826 -5.299 -13.177 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.642 -7.394 -10.385 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.987 -7.286 -12.114 1.00 0.00 H new ATOM 137 N CYS A 10 1.301 -3.252 -5.888 1.00 0.00 N ATOM 138 CA CYS A 10 2.058 -4.230 -5.111 1.00 0.00 C ATOM 139 C CYS A 10 2.460 -5.412 -5.985 1.00 0.00 C ATOM 140 O CYS A 10 2.401 -5.340 -7.212 1.00 0.00 O ATOM 141 CB CYS A 10 1.221 -4.723 -3.932 1.00 0.00 C ATOM 142 SG CYS A 10 1.517 -3.660 -2.494 1.00 0.00 S ATOM 0 H CYS A 10 0.337 -3.521 -6.087 1.00 0.00 H new ATOM 0 HA CYS A 10 2.961 -3.748 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.163 -4.712 -4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.480 -5.755 -3.694 1.00 0.00 H new ATOM 147 N ALA A 11 2.870 -6.500 -5.347 1.00 0.00 N ATOM 148 CA ALA A 11 3.280 -7.694 -6.079 1.00 0.00 C ATOM 149 C ALA A 11 2.069 -8.556 -6.426 1.00 0.00 C ATOM 150 O ALA A 11 1.004 -8.416 -5.828 1.00 0.00 O ATOM 151 CB ALA A 11 4.266 -8.509 -5.237 1.00 0.00 C ATOM 0 H ALA A 11 2.928 -6.582 -4.332 1.00 0.00 H new ATOM 0 HA ALA A 11 3.763 -7.381 -7.004 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.568 -9.399 -5.790 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.145 -7.903 -5.018 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.788 -8.806 -4.304 1.00 0.00 H new ATOM 157 N THR A 12 2.243 -9.449 -7.393 1.00 0.00 N ATOM 158 CA THR A 12 1.161 -10.332 -7.811 1.00 0.00 C ATOM 159 C THR A 12 0.691 -11.188 -6.638 1.00 0.00 C ATOM 160 O THR A 12 -0.507 -11.384 -6.442 1.00 0.00 O ATOM 161 CB THR A 12 1.629 -11.234 -8.953 1.00 0.00 C ATOM 162 OG1 THR A 12 1.684 -10.479 -10.157 1.00 0.00 O ATOM 163 CG2 THR A 12 0.651 -12.396 -9.122 1.00 0.00 C ATOM 0 H THR A 12 3.118 -9.581 -7.900 1.00 0.00 H new ATOM 0 HA THR A 12 0.329 -9.719 -8.157 1.00 0.00 H new ATOM 0 HB THR A 12 2.619 -11.627 -8.724 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.985 -11.055 -10.891 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.986 -13.038 -9.937 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.609 -12.973 -8.199 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.341 -12.006 -9.352 1.00 0.00 H new ATOM 171 N ARG A 13 1.642 -11.692 -5.862 1.00 0.00 N ATOM 172 CA ARG A 13 1.314 -12.523 -4.709 1.00 0.00 C ATOM 173 C ARG A 13 0.403 -11.764 -3.752 1.00 0.00 C ATOM 174 O ARG A 13 -0.431 -12.359 -3.070 1.00 0.00 O ATOM 175 CB ARG A 13 2.597 -12.929 -3.980 1.00 0.00 C ATOM 176 CG ARG A 13 3.446 -13.821 -4.888 1.00 0.00 C ATOM 177 CD ARG A 13 2.877 -15.242 -4.888 1.00 0.00 C ATOM 178 NE ARG A 13 3.708 -16.118 -5.703 1.00 0.00 N ATOM 179 CZ ARG A 13 3.177 -17.121 -6.395 1.00 0.00 C ATOM 180 NH1 ARG A 13 1.891 -17.334 -6.350 1.00 0.00 N ATOM 181 NH2 ARG A 13 3.942 -17.892 -7.117 1.00 0.00 N ATOM 0 H ARG A 13 2.640 -11.542 -6.008 1.00 0.00 H new ATOM 0 HA ARG A 13 0.796 -13.416 -5.058 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.162 -12.041 -3.696 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.352 -13.459 -3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.455 -13.422 -5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.479 -13.832 -4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.828 -15.622 -3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.858 -15.233 -5.274 1.00 0.00 H new ATOM 0 HE ARG A 13 4.715 -15.959 -5.743 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.294 -16.731 -5.784 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.483 -18.103 -6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.948 -17.725 -7.151 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.535 -18.662 -7.648 1.00 0.00 H new ATOM 195 N GLU A 14 0.567 -10.444 -3.704 1.00 0.00 N ATOM 196 CA GLU A 14 -0.247 -9.615 -2.824 1.00 0.00 C ATOM 197 C GLU A 14 -1.682 -9.540 -3.336 1.00 0.00 C ATOM 198 O GLU A 14 -1.978 -9.982 -4.446 1.00 0.00 O ATOM 199 CB GLU A 14 0.340 -8.208 -2.740 1.00 0.00 C ATOM 200 CG GLU A 14 1.856 -8.273 -2.928 1.00 0.00 C ATOM 201 CD GLU A 14 2.542 -7.221 -2.064 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.850 -6.550 -1.323 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.752 -7.109 -2.149 1.00 0.00 O ATOM 0 H GLU A 14 1.251 -9.930 -4.260 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.250 -10.066 -1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.105 -7.571 -3.505 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.102 -7.761 -1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.220 -9.265 -2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.106 -8.112 -3.977 1.00 0.00 H new ATOM 210 N SER A 15 -2.570 -8.982 -2.518 1.00 0.00 N ATOM 211 CA SER A 15 -3.973 -8.854 -2.899 1.00 0.00 C ATOM 212 C SER A 15 -4.509 -7.481 -2.528 1.00 0.00 C ATOM 213 O SER A 15 -4.289 -7.007 -1.419 1.00 0.00 O ATOM 214 CB SER A 15 -4.798 -9.927 -2.201 1.00 0.00 C ATOM 215 OG SER A 15 -4.373 -10.055 -0.855 1.00 0.00 O ATOM 0 H SER A 15 -2.345 -8.614 -1.594 1.00 0.00 H new ATOM 0 HA SER A 15 -4.048 -8.979 -3.979 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.856 -9.666 -2.235 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.688 -10.879 -2.720 1.00 0.00 H new ATOM 0 HG SER A 15 -3.442 -10.361 -0.834 1.00 0.00 H new ATOM 221 N LEU A 16 -5.223 -6.860 -3.456 1.00 0.00 N ATOM 222 CA LEU A 16 -5.788 -5.535 -3.213 1.00 0.00 C ATOM 223 C LEU A 16 -7.051 -5.632 -2.368 1.00 0.00 C ATOM 224 O LEU A 16 -8.007 -6.311 -2.741 1.00 0.00 O ATOM 225 CB LEU A 16 -6.111 -4.850 -4.546 1.00 0.00 C ATOM 226 CG LEU A 16 -5.299 -3.558 -4.673 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.806 -2.538 -3.653 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.821 -3.854 -4.407 1.00 0.00 C ATOM 0 H LEU A 16 -5.425 -7.246 -4.378 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.051 -4.944 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.880 -5.519 -5.375 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.177 -4.628 -4.603 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.412 -3.155 -5.679 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.229 -1.617 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.858 -2.327 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.692 -2.942 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.244 -2.934 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.706 -4.257 -3.401 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.459 -4.582 -5.133 1.00 0.00 H new ATOM 240 N SER A 17 -7.047 -4.950 -1.227 1.00 0.00 N ATOM 241 CA SER A 17 -8.199 -4.969 -0.336 1.00 0.00 C ATOM 242 C SER A 17 -9.007 -3.683 -0.469 1.00 0.00 C ATOM 243 O SER A 17 -10.198 -3.652 -0.156 1.00 0.00 O ATOM 244 CB SER A 17 -7.731 -5.132 1.112 1.00 0.00 C ATOM 245 OG SER A 17 -7.142 -3.919 1.550 1.00 0.00 O ATOM 0 H SER A 17 -6.265 -4.382 -0.900 1.00 0.00 H new ATOM 0 HA SER A 17 -8.835 -5.810 -0.613 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.574 -5.393 1.752 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.011 -5.947 1.185 1.00 0.00 H new ATOM 0 HG SER A 17 -6.821 -3.413 0.775 1.00 0.00 H new ATOM 251 N GLY A 18 -8.352 -2.623 -0.931 1.00 0.00 N ATOM 252 CA GLY A 18 -9.018 -1.336 -1.092 1.00 0.00 C ATOM 253 C GLY A 18 -8.004 -0.224 -1.335 1.00 0.00 C ATOM 254 O GLY A 18 -6.798 -0.469 -1.381 1.00 0.00 O ATOM 0 H GLY A 18 -7.368 -2.629 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.716 -1.386 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.603 -1.111 -0.200 1.00 0.00 H new ATOM 258 N VAL A 19 -8.501 0.997 -1.499 1.00 0.00 N ATOM 259 CA VAL A 19 -7.624 2.140 -1.736 1.00 0.00 C ATOM 260 C VAL A 19 -7.345 2.876 -0.428 1.00 0.00 C ATOM 261 O VAL A 19 -8.260 3.386 0.218 1.00 0.00 O ATOM 262 CB VAL A 19 -8.279 3.101 -2.730 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.765 3.252 -2.394 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.598 4.467 -2.638 1.00 0.00 C ATOM 0 H VAL A 19 -9.496 1.221 -1.473 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.683 1.776 -2.147 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.173 2.706 -3.740 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.231 3.937 -3.103 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.253 2.279 -2.456 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.871 3.648 -1.384 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.063 5.154 -3.345 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.705 4.860 -1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.539 4.363 -2.876 1.00 0.00 H new ATOM 274 N CYS A 20 -6.075 2.921 -0.042 1.00 0.00 N ATOM 275 CA CYS A 20 -5.680 3.594 1.193 1.00 0.00 C ATOM 276 C CYS A 20 -5.603 5.103 0.977 1.00 0.00 C ATOM 277 O CYS A 20 -6.037 5.614 -0.056 1.00 0.00 O ATOM 278 CB CYS A 20 -4.320 3.071 1.657 1.00 0.00 C ATOM 279 SG CYS A 20 -4.544 1.561 2.632 1.00 0.00 S ATOM 0 H CYS A 20 -5.304 2.502 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.429 3.386 1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.685 2.867 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.813 3.829 2.254 1.00 0.00 H new ATOM 284 N GLU A 21 -5.053 5.807 1.959 1.00 0.00 N ATOM 285 CA GLU A 21 -4.925 7.259 1.867 1.00 0.00 C ATOM 286 C GLU A 21 -3.919 7.769 2.894 1.00 0.00 C ATOM 287 O GLU A 21 -4.147 7.675 4.100 1.00 0.00 O ATOM 288 CB GLU A 21 -6.284 7.916 2.103 1.00 0.00 C ATOM 289 CG GLU A 21 -6.976 7.246 3.291 1.00 0.00 C ATOM 290 CD GLU A 21 -8.323 7.910 3.552 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.578 8.942 2.953 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.086 7.370 4.337 1.00 0.00 O ATOM 0 H GLU A 21 -4.691 5.402 2.822 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.569 7.516 0.869 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.156 8.981 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.903 7.826 1.210 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.118 6.184 3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.347 7.320 4.178 1.00 0.00 H new ATOM 299 N ILE A 22 -2.801 8.300 2.407 1.00 0.00 N ATOM 300 CA ILE A 22 -1.759 8.805 3.294 1.00 0.00 C ATOM 301 C ILE A 22 -1.380 10.234 2.922 1.00 0.00 C ATOM 302 O ILE A 22 -1.201 10.552 1.747 1.00 0.00 O ATOM 303 CB ILE A 22 -0.523 7.908 3.205 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.958 6.442 3.109 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.339 8.097 4.455 1.00 0.00 C ATOM 306 CD1 ILE A 22 -1.519 5.985 4.453 1.00 0.00 C ATOM 0 H ILE A 22 -2.595 8.391 1.412 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.143 8.800 4.314 1.00 0.00 H new ATOM 0 HB ILE A 22 0.053 8.177 2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.712 6.326 2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.110 5.818 2.827 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.219 7.457 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.652 9.139 4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.239 7.830 5.340 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.828 4.942 4.383 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.752 6.085 5.221 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.379 6.601 4.717 1.00 0.00 H new ATOM 318 N SER A 23 -1.263 11.091 3.930 1.00 0.00 N ATOM 319 CA SER A 23 -0.905 12.485 3.698 1.00 0.00 C ATOM 320 C SER A 23 -1.883 13.132 2.722 1.00 0.00 C ATOM 321 O SER A 23 -1.559 14.125 2.069 1.00 0.00 O ATOM 322 CB SER A 23 0.511 12.570 3.126 1.00 0.00 C ATOM 323 OG SER A 23 0.751 11.445 2.291 1.00 0.00 O ATOM 0 H SER A 23 -1.410 10.847 4.909 1.00 0.00 H new ATOM 0 HA SER A 23 -0.949 13.015 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.630 13.492 2.556 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.241 12.599 3.935 1.00 0.00 H new ATOM 0 HG SER A 23 0.045 11.384 1.614 1.00 0.00 H new ATOM 329 N GLY A 24 -3.080 12.562 2.627 1.00 0.00 N ATOM 330 CA GLY A 24 -4.098 13.092 1.726 1.00 0.00 C ATOM 331 C GLY A 24 -4.009 12.425 0.357 1.00 0.00 C ATOM 332 O GLY A 24 -4.976 12.419 -0.405 1.00 0.00 O ATOM 0 H GLY A 24 -3.368 11.740 3.158 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.088 12.928 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.971 14.169 1.620 1.00 0.00 H new ATOM 336 N ARG A 25 -2.843 11.863 0.052 1.00 0.00 N ATOM 337 CA ARG A 25 -2.636 11.191 -1.226 1.00 0.00 C ATOM 338 C ARG A 25 -3.241 9.793 -1.200 1.00 0.00 C ATOM 339 O ARG A 25 -3.335 9.166 -0.147 1.00 0.00 O ATOM 340 CB ARG A 25 -1.144 11.107 -1.540 1.00 0.00 C ATOM 341 CG ARG A 25 -0.945 10.440 -2.901 1.00 0.00 C ATOM 342 CD ARG A 25 0.549 10.348 -3.211 1.00 0.00 C ATOM 343 NE ARG A 25 1.109 11.685 -3.387 1.00 0.00 N ATOM 344 CZ ARG A 25 1.034 12.311 -4.556 1.00 0.00 C ATOM 345 NH1 ARG A 25 0.452 11.732 -5.571 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.543 13.507 -4.690 1.00 0.00 N ATOM 0 H ARG A 25 -2.031 11.859 0.669 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.132 11.771 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.706 12.105 -1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.630 10.537 -0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.388 9.444 -2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.453 11.013 -3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.065 9.833 -2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.705 9.758 -4.114 1.00 0.00 H new ATOM 0 HE ARG A 25 1.565 12.146 -2.599 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.055 10.798 -5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.395 12.213 -6.469 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.998 13.960 -3.897 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.486 13.988 -5.588 1.00 0.00 H new ATOM 360 N LEU A 26 -3.658 9.313 -2.366 1.00 0.00 N ATOM 361 CA LEU A 26 -4.262 7.990 -2.461 1.00 0.00 C ATOM 362 C LEU A 26 -3.202 6.899 -2.377 1.00 0.00 C ATOM 363 O LEU A 26 -2.122 7.024 -2.953 1.00 0.00 O ATOM 364 CB LEU A 26 -5.025 7.860 -3.784 1.00 0.00 C ATOM 365 CG LEU A 26 -6.424 8.458 -3.632 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.302 7.504 -2.818 1.00 0.00 C ATOM 367 CD2 LEU A 26 -6.330 9.804 -2.911 1.00 0.00 C ATOM 0 H LEU A 26 -3.590 9.815 -3.251 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.951 7.870 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.484 8.373 -4.579 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.096 6.811 -4.072 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.864 8.605 -4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.299 7.930 -2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.371 6.545 -3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.862 7.356 -1.832 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.328 10.229 -2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.889 9.659 -1.925 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.706 10.484 -3.491 1.00 0.00 H new ATOM 379 N TYR A 27 -3.523 5.826 -1.662 1.00 0.00 N ATOM 380 CA TYR A 27 -2.599 4.708 -1.514 1.00 0.00 C ATOM 381 C TYR A 27 -3.303 3.389 -1.807 1.00 0.00 C ATOM 382 O TYR A 27 -4.515 3.270 -1.633 1.00 0.00 O ATOM 383 CB TYR A 27 -2.020 4.686 -0.104 1.00 0.00 C ATOM 384 CG TYR A 27 -0.767 5.522 -0.057 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.854 6.916 -0.085 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.485 4.900 0.014 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.314 7.688 -0.041 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.652 5.673 0.057 1.00 0.00 C ATOM 389 CZ TYR A 27 1.565 7.068 0.030 1.00 0.00 C ATOM 390 OH TYR A 27 2.712 7.833 0.074 1.00 0.00 O ATOM 0 H TYR A 27 -4.413 5.707 -1.178 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.787 4.837 -2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.752 5.070 0.606 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.796 3.661 0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.819 7.397 -0.140 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.551 3.822 0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.248 8.766 -0.062 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.618 5.192 0.111 1.00 0.00 H new ATOM 0 HH TYR A 27 3.495 7.246 0.123 1.00 0.00 H new ATOM 400 N ARG A 28 -2.539 2.399 -2.258 1.00 0.00 N ATOM 401 CA ARG A 28 -3.107 1.093 -2.573 1.00 0.00 C ATOM 402 C ARG A 28 -2.844 0.109 -1.438 1.00 0.00 C ATOM 403 O ARG A 28 -1.731 0.026 -0.923 1.00 0.00 O ATOM 404 CB ARG A 28 -2.489 0.555 -3.867 1.00 0.00 C ATOM 405 CG ARG A 28 -2.972 1.395 -5.051 1.00 0.00 C ATOM 406 CD ARG A 28 -2.310 0.896 -6.336 1.00 0.00 C ATOM 407 NE ARG A 28 -2.785 1.665 -7.479 1.00 0.00 N ATOM 408 CZ ARG A 28 -2.203 2.807 -7.829 1.00 0.00 C ATOM 409 NH1 ARG A 28 -1.189 3.258 -7.145 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.647 3.477 -8.858 1.00 0.00 N ATOM 0 H ARG A 28 -1.534 2.475 -2.413 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.183 1.206 -2.702 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.401 0.588 -3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.769 -0.489 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.056 1.329 -5.139 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.729 2.445 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.227 0.985 -6.254 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.533 -0.161 -6.482 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.578 1.321 -8.020 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.843 2.734 -6.341 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.742 4.135 -7.414 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.440 3.124 -9.393 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.200 4.354 -9.127 1.00 0.00 H new ATOM 424 N LEU A 29 -3.880 -0.634 -1.055 1.00 0.00 N ATOM 425 CA LEU A 29 -3.748 -1.609 0.020 1.00 0.00 C ATOM 426 C LEU A 29 -3.635 -3.018 -0.541 1.00 0.00 C ATOM 427 O LEU A 29 -4.594 -3.552 -1.088 1.00 0.00 O ATOM 428 CB LEU A 29 -4.962 -1.522 0.951 1.00 0.00 C ATOM 429 CG LEU A 29 -4.846 -2.586 2.045 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.497 -2.440 2.755 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.973 -2.391 3.064 1.00 0.00 C ATOM 0 H LEU A 29 -4.810 -0.579 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.840 -1.384 0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.019 -0.530 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.880 -1.669 0.383 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.921 -3.577 1.598 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.412 -3.197 3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.690 -2.570 2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.427 -1.449 3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.893 -3.148 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.893 -1.400 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.937 -2.487 2.564 1.00 0.00 H new ATOM 443 N CYS A 30 -2.456 -3.620 -0.386 1.00 0.00 N ATOM 444 CA CYS A 30 -2.232 -4.971 -0.877 1.00 0.00 C ATOM 445 C CYS A 30 -1.938 -5.919 0.282 1.00 0.00 C ATOM 446 O CYS A 30 -1.291 -5.531 1.259 1.00 0.00 O ATOM 447 CB CYS A 30 -1.067 -4.988 -1.860 1.00 0.00 C ATOM 448 SG CYS A 30 0.446 -4.514 -1.019 1.00 0.00 S ATOM 0 H CYS A 30 -1.650 -3.194 0.072 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.136 -5.305 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.958 -5.983 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.265 -4.303 -2.685 1.00 0.00 H new ATOM 453 N CYS A 31 -2.419 -7.162 0.175 1.00 0.00 N ATOM 454 CA CYS A 31 -2.201 -8.138 1.229 1.00 0.00 C ATOM 455 C CYS A 31 -1.465 -9.357 0.683 1.00 0.00 C ATOM 456 O CYS A 31 -1.844 -9.906 -0.350 1.00 0.00 O ATOM 457 CB CYS A 31 -3.544 -8.567 1.815 1.00 0.00 C ATOM 458 SG CYS A 31 -4.494 -7.112 2.300 1.00 0.00 S ATOM 0 H CYS A 31 -2.954 -7.506 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.591 -7.682 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.102 -9.149 1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.384 -9.213 2.679 1.00 0.00 H new ATOM 463 N ARG A 32 -0.417 -9.772 1.386 1.00 0.00 N ATOM 464 CA ARG A 32 0.366 -10.927 0.958 1.00 0.00 C ATOM 465 C ARG A 32 0.701 -11.819 2.148 1.00 0.00 C ATOM 466 O ARG A 32 1.078 -11.283 3.176 1.00 0.00 O ATOM 467 CB ARG A 32 1.658 -10.455 0.289 1.00 0.00 C ATOM 468 CG ARG A 32 2.560 -9.792 1.331 1.00 0.00 C ATOM 469 CD ARG A 32 3.410 -8.717 0.655 1.00 0.00 C ATOM 470 NE ARG A 32 4.332 -8.123 1.618 1.00 0.00 N ATOM 471 CZ ARG A 32 5.407 -7.452 1.217 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.656 -7.318 -0.057 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.217 -6.930 2.098 1.00 0.00 N ATOM 474 OXT ARG A 32 0.573 -13.025 2.015 1.00 0.00 O ATOM 0 H ARG A 32 -0.092 -9.331 2.247 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.225 -11.503 0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.173 -11.300 -0.168 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.429 -9.750 -0.511 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.956 -9.349 2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.202 -10.538 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.969 -9.153 -0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.766 -7.945 0.234 1.00 0.00 H new ATOM 0 HE ARG A 32 4.148 -8.225 2.616 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.025 -7.728 -0.746 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.481 -6.803 -0.364 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.025 -7.037 3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.042 -6.415 1.790 1.00 0.00 H new