USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 TYR OH : rot 108:sc= -0.413! USER MOD Single : A 1 LYS N :NH3+ 134:sc= 0.0952 (180deg=-0.0991) USER MOD Single : A 1 LYS NZ :NH3+ -121:sc= 1 (180deg=-1.66) USER MOD Single : A 3 TYR OH : rot 110:sc= -1.46! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0642 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.023 -9.967 5.604 1.00 0.00 N ATOM 2 CA LYS A 1 0.732 -9.869 4.150 1.00 0.00 C ATOM 3 C LYS A 1 0.973 -8.456 3.633 1.00 0.00 C ATOM 4 O LYS A 1 1.074 -7.507 4.412 1.00 0.00 O ATOM 5 CB LYS A 1 -0.724 -10.275 3.917 1.00 0.00 C ATOM 6 CG LYS A 1 -1.723 -9.418 4.678 1.00 0.00 C ATOM 7 CD LYS A 1 -3.012 -9.237 3.893 1.00 0.00 C ATOM 8 CE LYS A 1 -2.984 -7.964 3.064 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.980 -6.743 3.917 1.00 0.00 N ATOM 0 H1 LYS A 1 0.254 -10.483 6.078 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.919 -10.475 5.745 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.100 -9.012 6.008 1.00 0.00 H new ATOM 0 HA LYS A 1 1.401 -10.535 3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.943 -10.214 2.851 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.854 -11.317 4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.943 -9.881 5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.283 -8.443 4.887 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.165 -10.095 3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.857 -9.206 4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.099 -7.965 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.851 -7.942 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.810 -6.158 3.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.014 -7.019 4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.113 -6.197 3.738 1.00 0.00 H new ATOM 25 N TRP A 2 1.062 -8.320 2.313 1.00 0.00 N ATOM 26 CA TRP A 2 1.287 -7.048 1.683 1.00 0.00 C ATOM 27 C TRP A 2 0.066 -6.133 1.846 1.00 0.00 C ATOM 28 O TRP A 2 -0.688 -6.261 2.809 1.00 0.00 O ATOM 29 CB TRP A 2 1.568 -7.320 0.212 1.00 0.00 C ATOM 30 CG TRP A 2 0.328 -7.478 -0.589 1.00 0.00 C ATOM 31 CD1 TRP A 2 -0.764 -8.232 -0.297 1.00 0.00 C ATOM 32 CD2 TRP A 2 0.063 -6.829 -1.803 1.00 0.00 C ATOM 33 NE1 TRP A 2 -1.704 -8.076 -1.284 1.00 0.00 N ATOM 34 CE2 TRP A 2 -1.212 -7.214 -2.230 1.00 0.00 C ATOM 35 CE3 TRP A 2 0.801 -5.954 -2.560 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.772 -6.736 -3.411 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.261 -5.468 -3.735 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.020 -5.861 -4.153 1.00 0.00 C ATOM 0 H TRP A 2 0.978 -9.098 1.659 1.00 0.00 H new ATOM 0 HA TRP A 2 2.130 -6.535 2.146 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.159 -6.501 -0.198 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.171 -8.224 0.123 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.875 -8.857 0.577 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.618 -8.527 -1.310 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.788 -5.650 -2.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.758 -7.041 -3.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.831 -4.778 -4.339 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.421 -5.467 -5.075 1.00 0.00 H new ATOM 49 N TYR A 3 -0.125 -5.220 0.893 1.00 0.00 N ATOM 50 CA TYR A 3 -1.257 -4.301 0.929 1.00 0.00 C ATOM 51 C TYR A 3 -2.151 -4.477 -0.310 1.00 0.00 C ATOM 52 O TYR A 3 -2.610 -5.585 -0.589 1.00 0.00 O ATOM 53 CB TYR A 3 -0.754 -2.854 1.068 1.00 0.00 C ATOM 54 CG TYR A 3 0.101 -2.355 -0.087 1.00 0.00 C ATOM 55 CD1 TYR A 3 0.340 -3.135 -1.215 1.00 0.00 C ATOM 56 CD2 TYR A 3 0.659 -1.086 -0.048 1.00 0.00 C ATOM 57 CE1 TYR A 3 1.105 -2.663 -2.262 1.00 0.00 C ATOM 58 CE2 TYR A 3 1.428 -0.611 -1.090 1.00 0.00 C ATOM 59 CZ TYR A 3 1.647 -1.400 -2.194 1.00 0.00 C ATOM 60 OH TYR A 3 2.407 -0.921 -3.236 1.00 0.00 O ATOM 0 H TYR A 3 0.490 -5.099 0.089 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.871 -4.532 1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.616 -2.195 1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.176 -2.773 1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.081 -4.128 -1.272 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.488 -0.458 0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.277 -3.282 -3.130 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.857 0.379 -1.038 1.00 0.00 H new ATOM 0 HH TYR A 3 1.916 -0.210 -3.699 1.00 0.00 H new ATOM 70 N PHE A 4 -2.398 -3.396 -1.051 1.00 0.00 N ATOM 71 CA PHE A 4 -3.228 -3.458 -2.243 1.00 0.00 C ATOM 72 C PHE A 4 -3.277 -2.100 -2.938 1.00 0.00 C ATOM 73 O PHE A 4 -3.092 -2.012 -4.152 1.00 0.00 O ATOM 74 CB PHE A 4 -4.639 -3.949 -1.898 1.00 0.00 C ATOM 75 CG PHE A 4 -5.404 -3.084 -0.925 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.812 -2.582 0.229 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.739 -2.795 -1.162 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.537 -1.811 1.115 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.468 -2.027 -0.276 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.867 -1.535 0.864 1.00 0.00 C ATOM 0 H PHE A 4 -2.032 -2.467 -0.842 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.782 -4.174 -2.933 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.215 -4.026 -2.820 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.565 -4.955 -1.484 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.774 -2.798 0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.216 -3.176 -2.053 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.064 -1.423 2.005 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.507 -1.812 -0.475 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.435 -0.935 1.559 1.00 0.00 H new ATOM 90 N ARG A 5 -3.503 -1.047 -2.158 1.00 0.00 N ATOM 91 CA ARG A 5 -3.559 0.314 -2.686 1.00 0.00 C ATOM 92 C ARG A 5 -3.483 1.329 -1.546 1.00 0.00 C ATOM 93 O ARG A 5 -2.401 1.632 -1.045 1.00 0.00 O ATOM 94 CB ARG A 5 -4.843 0.543 -3.489 1.00 0.00 C ATOM 95 CG ARG A 5 -4.850 -0.086 -4.876 1.00 0.00 C ATOM 96 CD ARG A 5 -3.601 0.266 -5.673 1.00 0.00 C ATOM 97 NE ARG A 5 -3.605 -0.360 -6.992 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.541 -0.419 -7.790 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.387 0.115 -7.408 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.631 -1.016 -8.972 1.00 0.00 N ATOM 0 H ARG A 5 -3.651 -1.111 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.705 0.448 -3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.685 0.147 -2.922 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.004 1.616 -3.591 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.925 -1.169 -4.782 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.733 0.249 -5.421 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.534 1.348 -5.785 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.716 -0.053 -5.122 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.475 -0.777 -7.322 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.313 0.573 -6.500 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.575 0.067 -8.023 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.515 -1.429 -9.269 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.816 -1.061 -9.584 1.00 0.00 H new ATOM 114 N VAL A 6 -4.643 1.841 -1.141 1.00 0.00 N ATOM 115 CA VAL A 6 -4.727 2.813 -0.065 1.00 0.00 C ATOM 116 C VAL A 6 -3.930 4.057 -0.387 1.00 0.00 C ATOM 117 O VAL A 6 -4.496 5.056 -0.819 1.00 0.00 O ATOM 118 CB VAL A 6 -4.272 2.190 1.277 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.131 3.240 2.364 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.249 1.112 1.709 1.00 0.00 C ATOM 0 H VAL A 6 -5.544 1.593 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.771 3.109 0.038 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.290 1.744 1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.810 2.764 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.390 3.980 2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.091 3.731 2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.920 0.680 2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.240 1.548 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.290 0.332 0.949 1.00 0.00 H new ATOM 130 N TYR A 7 -2.627 3.980 -0.205 1.00 0.00 N ATOM 131 CA TYR A 7 -1.728 5.099 -0.498 1.00 0.00 C ATOM 132 C TYR A 7 -2.265 6.436 0.057 1.00 0.00 C ATOM 133 O TYR A 7 -1.661 7.051 0.935 1.00 0.00 O ATOM 134 CB TYR A 7 -1.517 5.155 -2.018 1.00 0.00 C ATOM 135 CG TYR A 7 -1.730 6.507 -2.648 1.00 0.00 C ATOM 136 CD1 TYR A 7 -3.000 6.906 -3.049 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.662 7.371 -2.863 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.201 8.134 -3.646 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.857 8.601 -3.455 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.127 8.978 -3.847 1.00 0.00 C ATOM 141 OH TYR A 7 -2.321 10.204 -4.441 1.00 0.00 O ATOM 0 H TYR A 7 -2.155 3.148 0.148 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.772 4.938 0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.502 4.825 -2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.194 4.442 -2.489 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.840 6.246 -2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.332 7.075 -2.563 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.192 8.433 -3.954 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.021 9.266 -3.611 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.464 10.675 -4.507 1.00 0.00 H new ATOM 151 N TYR A 8 -3.405 6.848 -0.470 1.00 0.00 N ATOM 152 CA TYR A 8 -4.096 8.080 -0.080 1.00 0.00 C ATOM 153 C TYR A 8 -3.148 9.254 0.120 1.00 0.00 C ATOM 154 O TYR A 8 -2.658 9.485 1.221 1.00 0.00 O ATOM 155 CB TYR A 8 -4.897 7.833 1.188 1.00 0.00 C ATOM 156 CG TYR A 8 -4.037 7.582 2.407 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.593 6.308 2.704 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.666 8.619 3.252 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.805 6.062 3.809 1.00 0.00 C ATOM 160 CE2 TYR A 8 -2.877 8.391 4.357 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.447 7.109 4.635 1.00 0.00 C ATOM 162 OH TYR A 8 -1.660 6.873 5.739 1.00 0.00 O ATOM 0 H TYR A 8 -3.893 6.328 -1.199 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.761 8.352 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.538 8.694 1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.552 6.976 1.033 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.869 5.488 2.058 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.002 9.623 3.039 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.471 5.058 4.026 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.596 9.210 5.002 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.499 7.716 6.212 1.00 0.00 H new ATOM 172 N ARG A 9 -2.880 9.997 -0.955 1.00 0.00 N ATOM 173 CA ARG A 9 -1.981 11.148 -0.892 1.00 0.00 C ATOM 174 C ARG A 9 -0.832 10.840 0.045 1.00 0.00 C ATOM 175 O ARG A 9 -0.326 11.708 0.754 1.00 0.00 O ATOM 176 CB ARG A 9 -2.736 12.394 -0.413 1.00 0.00 C ATOM 177 CG ARG A 9 -3.085 12.373 1.073 1.00 0.00 C ATOM 178 CD ARG A 9 -4.135 13.418 1.417 1.00 0.00 C ATOM 179 NE ARG A 9 -5.235 12.850 2.192 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.096 12.336 3.412 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.908 12.328 4.007 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.147 11.831 4.043 1.00 0.00 N ATOM 0 H ARG A 9 -3.273 9.821 -1.880 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.590 11.348 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.131 13.276 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.655 12.494 -0.991 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.452 11.384 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.185 12.553 1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.671 14.226 1.983 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.526 13.856 0.499 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.165 12.847 1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.095 12.717 3.529 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.809 11.933 4.942 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.063 11.836 3.594 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.040 11.437 4.978 1.00 0.00 H new ATOM 196 N GLY A 10 -0.463 9.571 0.062 1.00 0.00 N ATOM 197 CA GLY A 10 0.576 9.113 0.928 1.00 0.00 C ATOM 198 C GLY A 10 1.763 8.596 0.164 1.00 0.00 C ATOM 199 O GLY A 10 2.628 9.368 -0.250 1.00 0.00 O ATOM 0 H GLY A 10 -0.879 8.846 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.891 9.929 1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.189 8.324 1.572 1.00 0.00 H new ATOM 203 N ILE A 11 1.792 7.286 -0.042 1.00 0.00 N ATOM 204 CA ILE A 11 2.871 6.657 -0.780 1.00 0.00 C ATOM 205 C ILE A 11 2.721 5.128 -0.805 1.00 0.00 C ATOM 206 O ILE A 11 3.663 4.382 -0.565 1.00 0.00 O ATOM 207 CB ILE A 11 4.272 7.102 -0.254 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.321 6.974 -1.358 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.715 6.348 0.993 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.076 5.801 -2.272 1.00 0.00 C ATOM 0 H ILE A 11 1.078 6.640 0.294 1.00 0.00 H new ATOM 0 HA ILE A 11 2.801 7.001 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 11 4.175 8.148 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.333 7.891 -1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.307 6.874 -0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.696 6.706 1.305 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.995 6.516 1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.771 5.282 0.773 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.854 5.765 -3.034 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.093 4.878 -1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.103 5.911 -2.752 1.00 0.00 H new ATOM 222 N TYR A 12 1.513 4.693 -1.152 1.00 0.00 N ATOM 223 CA TYR A 12 1.167 3.268 -1.281 1.00 0.00 C ATOM 224 C TYR A 12 1.659 2.407 -0.136 1.00 0.00 C ATOM 225 O TYR A 12 0.854 1.907 0.650 1.00 0.00 O ATOM 226 CB TYR A 12 1.667 2.731 -2.618 1.00 0.00 C ATOM 227 CG TYR A 12 0.655 2.916 -3.718 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.654 2.497 -3.537 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.995 3.517 -4.920 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.600 2.667 -4.523 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.053 3.694 -5.918 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.245 3.268 -5.714 1.00 0.00 C ATOM 233 OH TYR A 12 -2.186 3.440 -6.702 1.00 0.00 O ATOM 0 H TYR A 12 0.735 5.320 -1.355 1.00 0.00 H new ATOM 0 HA TYR A 12 0.079 3.210 -1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.593 3.239 -2.889 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.902 1.672 -2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.937 2.029 -2.606 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.009 3.852 -5.080 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.615 2.332 -4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.331 4.162 -6.851 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.773 3.879 -7.474 1.00 0.00 H new ATOM 243 N TYR A 13 2.968 2.236 -0.044 1.00 0.00 N ATOM 244 CA TYR A 13 3.596 1.446 1.017 1.00 0.00 C ATOM 245 C TYR A 13 3.789 -0.015 0.613 1.00 0.00 C ATOM 246 O TYR A 13 3.112 -0.906 1.128 1.00 0.00 O ATOM 247 CB TYR A 13 2.815 1.539 2.344 1.00 0.00 C ATOM 248 CG TYR A 13 2.143 2.876 2.524 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.724 4.009 1.990 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.915 2.999 3.158 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.119 5.231 2.077 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.294 4.229 3.262 1.00 0.00 C ATOM 253 CZ TYR A 13 0.901 5.347 2.718 1.00 0.00 C ATOM 254 OH TYR A 13 0.286 6.572 2.812 1.00 0.00 O ATOM 0 H TYR A 13 3.633 2.641 -0.703 1.00 0.00 H new ATOM 0 HA TYR A 13 4.583 1.881 1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.063 0.751 2.376 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.496 1.363 3.176 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.679 3.927 1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.439 2.124 3.575 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.591 6.102 1.647 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.658 4.317 3.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.491 6.595 2.215 1.00 0.00 H new ATOM 264 N ARG A 14 4.729 -0.257 -0.300 1.00 0.00 N ATOM 265 CA ARG A 14 5.026 -1.609 -0.764 1.00 0.00 C ATOM 266 C ARG A 14 6.169 -2.214 0.066 1.00 0.00 C ATOM 267 O ARG A 14 6.230 -2.005 1.277 1.00 0.00 O ATOM 268 CB ARG A 14 5.368 -1.578 -2.262 1.00 0.00 C ATOM 269 CG ARG A 14 4.693 -2.677 -3.075 1.00 0.00 C ATOM 270 CD ARG A 14 5.174 -4.060 -2.672 1.00 0.00 C ATOM 271 NE ARG A 14 6.427 -4.417 -3.334 1.00 0.00 N ATOM 272 CZ ARG A 14 6.844 -5.668 -3.515 1.00 0.00 C ATOM 273 NH1 ARG A 14 6.111 -6.688 -3.085 1.00 0.00 N ATOM 274 NH2 ARG A 14 7.996 -5.900 -4.127 1.00 0.00 N ATOM 0 H ARG A 14 5.299 0.469 -0.733 1.00 0.00 H new ATOM 0 HA ARG A 14 4.150 -2.244 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.080 -0.609 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.448 -1.665 -2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.613 -2.616 -2.941 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.892 -2.518 -4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.312 -4.096 -1.591 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.410 -4.797 -2.920 1.00 0.00 H new ATOM 0 HE ARG A 14 7.018 -3.661 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.223 -6.515 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.435 -7.645 -3.226 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.563 -5.120 -4.459 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.316 -6.859 -4.266 1.00 0.00 H new ATOM 288 N ARG A 15 7.075 -2.957 -0.575 1.00 0.00 N ATOM 289 CA ARG A 15 8.197 -3.569 0.129 1.00 0.00 C ATOM 290 C ARG A 15 7.718 -4.402 1.315 1.00 0.00 C ATOM 291 O ARG A 15 8.383 -4.459 2.349 1.00 0.00 O ATOM 292 CB ARG A 15 9.171 -2.492 0.609 1.00 0.00 C ATOM 293 CG ARG A 15 9.762 -1.660 -0.518 1.00 0.00 C ATOM 294 CD ARG A 15 8.901 -0.445 -0.824 1.00 0.00 C ATOM 295 NE ARG A 15 9.372 0.276 -2.003 1.00 0.00 N ATOM 296 CZ ARG A 15 9.285 -0.195 -3.246 1.00 0.00 C ATOM 297 NH1 ARG A 15 8.738 -1.384 -3.475 1.00 0.00 N ATOM 298 NH2 ARG A 15 9.742 0.524 -4.261 1.00 0.00 N ATOM 0 H ARG A 15 7.051 -3.147 -1.577 1.00 0.00 H new ATOM 0 HA ARG A 15 8.708 -4.232 -0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.655 -1.831 1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.981 -2.967 1.162 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.766 -1.336 -0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.858 -2.274 -1.413 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.870 -0.762 -0.981 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.902 0.226 0.035 1.00 0.00 H new ATOM 0 HE ARG A 15 9.793 1.195 -1.867 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.383 -1.940 -2.697 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.674 -1.741 -4.428 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.161 1.438 -4.091 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.675 0.163 -5.213 1.00 0.00 H new ATOM 312 N TYR A 16 6.564 -5.047 1.162 1.00 0.00 N ATOM 313 CA TYR A 16 6.012 -5.872 2.230 1.00 0.00 C ATOM 314 C TYR A 16 6.929 -7.060 2.520 1.00 0.00 C ATOM 315 O TYR A 16 7.059 -7.493 3.665 1.00 0.00 O ATOM 316 CB TYR A 16 4.606 -6.359 1.857 1.00 0.00 C ATOM 317 CG TYR A 16 4.589 -7.638 1.048 1.00 0.00 C ATOM 318 CD1 TYR A 16 5.109 -7.674 -0.238 1.00 0.00 C ATOM 319 CD2 TYR A 16 4.057 -8.808 1.576 1.00 0.00 C ATOM 320 CE1 TYR A 16 5.099 -8.840 -0.980 1.00 0.00 C ATOM 321 CE2 TYR A 16 4.043 -9.978 0.840 1.00 0.00 C ATOM 322 CZ TYR A 16 4.564 -9.989 -0.435 1.00 0.00 C ATOM 323 OH TYR A 16 4.554 -11.153 -1.170 1.00 0.00 O ATOM 0 H TYR A 16 5.997 -5.014 0.315 1.00 0.00 H new ATOM 0 HA TYR A 16 5.941 -5.265 3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.032 -6.512 2.771 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.101 -5.577 1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.529 -6.776 -0.666 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.649 -8.803 2.576 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.507 -8.852 -1.980 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.625 -10.880 1.263 1.00 0.00 H new ATOM 0 HH TYR A 16 4.144 -11.870 -0.642 1.00 0.00 H new ATOM 333 N ARG A 17 7.557 -7.580 1.472 1.00 0.00 N ATOM 334 CA ARG A 17 8.459 -8.716 1.606 1.00 0.00 C ATOM 335 C ARG A 17 9.898 -8.249 1.801 1.00 0.00 C ATOM 336 O ARG A 17 10.326 -7.335 1.065 1.00 0.00 O ATOM 337 CB ARG A 17 8.365 -9.617 0.373 1.00 0.00 C ATOM 338 CG ARG A 17 8.746 -11.064 0.646 1.00 0.00 C ATOM 339 CD ARG A 17 7.656 -12.025 0.199 1.00 0.00 C ATOM 340 NE ARG A 17 7.517 -12.060 -1.255 1.00 0.00 N ATOM 341 CZ ARG A 17 6.835 -12.994 -1.912 1.00 0.00 C ATOM 342 NH1 ARG A 17 6.227 -13.971 -1.250 1.00 0.00 N ATOM 343 NH2 ARG A 17 6.759 -12.953 -3.235 1.00 0.00 N ATOM 344 OXT ARG A 17 10.584 -8.801 2.685 1.00 0.00 O ATOM 0 H ARG A 17 7.457 -7.232 0.518 1.00 0.00 H new ATOM 0 HA ARG A 17 8.159 -9.284 2.486 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.346 -9.585 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.014 -9.220 -0.407 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.675 -11.300 0.127 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.934 -11.196 1.712 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.883 -13.026 0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.707 -11.730 0.647 1.00 0.00 H new ATOM 0 HE ARG A 17 7.970 -11.325 -1.798 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.281 -14.008 -0.232 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.705 -14.684 -1.759 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.224 -12.205 -3.750 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.236 -13.670 -3.738 1.00 0.00 H new TER 358 ARG A 17