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 Single : A 1 LYS N :NH3+ -161:sc=-0.00487 (180deg=-0.15) USER MOD Single : A 1 LYS NZ :NH3+ -157:sc= 0.307 (180deg=-0.603) USER MOD Single : A 3 TYR OH : rot 180:sc= -1.2 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 139:sc= -1.79! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.662 -7.642 -0.313 1.00 0.00 N ATOM 2 CA LYS A 1 4.620 -6.589 -0.195 1.00 0.00 C ATOM 3 C LYS A 1 4.092 -6.177 -1.567 1.00 0.00 C ATOM 4 O LYS A 1 4.845 -5.698 -2.413 1.00 0.00 O ATOM 5 CB LYS A 1 5.226 -5.383 0.522 1.00 0.00 C ATOM 6 CG LYS A 1 5.468 -5.614 2.005 1.00 0.00 C ATOM 7 CD LYS A 1 6.733 -4.918 2.483 1.00 0.00 C ATOM 8 CE LYS A 1 6.434 -3.908 3.579 1.00 0.00 C ATOM 9 NZ LYS A 1 6.387 -2.515 3.053 1.00 0.00 N ATOM 0 H1 LYS A 1 5.771 -8.126 0.601 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.378 -8.331 -1.038 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.567 -7.206 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 1 3.778 -6.981 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.171 -5.124 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.562 -4.527 0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.614 -5.248 2.575 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.546 -6.684 2.199 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.440 -5.660 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.212 -4.414 1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.480 -4.152 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.197 -3.978 4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.571 -1.845 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.110 -2.398 2.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.447 -2.328 2.650 1.00 0.00 H new ATOM 25 N TRP A 2 2.796 -6.379 -1.783 1.00 0.00 N ATOM 26 CA TRP A 2 2.169 -6.040 -3.055 1.00 0.00 C ATOM 27 C TRP A 2 1.055 -5.008 -2.884 1.00 0.00 C ATOM 28 O TRP A 2 0.603 -4.396 -3.845 1.00 0.00 O ATOM 29 CB TRP A 2 1.635 -7.315 -3.713 1.00 0.00 C ATOM 30 CG TRP A 2 0.208 -7.612 -3.367 1.00 0.00 C ATOM 31 CD1 TRP A 2 -0.259 -8.553 -2.510 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.934 -6.953 -3.894 1.00 0.00 C ATOM 33 NE1 TRP A 2 -1.629 -8.489 -2.451 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.069 -7.531 -3.318 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.089 -5.927 -4.799 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.361 -7.113 -3.632 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.364 -5.499 -5.124 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.491 -6.100 -4.545 1.00 0.00 C ATOM 0 H TRP A 2 2.159 -6.776 -1.092 1.00 0.00 H new ATOM 0 HA TRP A 2 2.922 -5.587 -3.700 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.727 -7.222 -4.795 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.257 -8.158 -3.412 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.355 -9.249 -1.957 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.223 -9.065 -1.855 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.225 -5.462 -5.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.226 -7.570 -3.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.493 -4.693 -5.831 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.477 -5.759 -4.823 1.00 0.00 H new ATOM 49 N TYR A 3 0.639 -4.816 -1.649 1.00 0.00 N ATOM 50 CA TYR A 3 -0.409 -3.866 -1.295 1.00 0.00 C ATOM 51 C TYR A 3 -1.582 -3.909 -2.272 1.00 0.00 C ATOM 52 O TYR A 3 -2.024 -4.981 -2.642 1.00 0.00 O ATOM 53 CB TYR A 3 0.166 -2.435 -1.154 1.00 0.00 C ATOM 54 CG TYR A 3 0.660 -1.819 -2.460 1.00 0.00 C ATOM 55 CD1 TYR A 3 1.788 -2.311 -3.104 1.00 0.00 C ATOM 56 CD2 TYR A 3 -0.011 -0.755 -3.053 1.00 0.00 C ATOM 57 CE1 TYR A 3 2.229 -1.770 -4.292 1.00 0.00 C ATOM 58 CE2 TYR A 3 0.425 -0.207 -4.246 1.00 0.00 C ATOM 59 CZ TYR A 3 1.544 -0.720 -4.863 1.00 0.00 C ATOM 60 OH TYR A 3 1.979 -0.176 -6.052 1.00 0.00 O ATOM 0 H TYR A 3 1.021 -5.320 -0.848 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.804 -4.166 -0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.603 -1.789 -0.730 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.992 -2.457 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.331 -3.135 -2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.889 -0.349 -2.573 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.109 -2.168 -4.774 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.110 0.619 -4.691 1.00 0.00 H new ATOM 0 HH TYR A 3 1.382 0.555 -6.315 1.00 0.00 H new ATOM 70 N PHE A 4 -2.108 -2.750 -2.661 1.00 0.00 N ATOM 71 CA PHE A 4 -3.232 -2.696 -3.582 1.00 0.00 C ATOM 72 C PHE A 4 -3.589 -1.250 -3.913 1.00 0.00 C ATOM 73 O PHE A 4 -3.681 -0.879 -5.082 1.00 0.00 O ATOM 74 CB PHE A 4 -4.445 -3.425 -3.000 1.00 0.00 C ATOM 75 CG PHE A 4 -5.041 -2.758 -1.796 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.300 -2.586 -0.634 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.352 -2.311 -1.820 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.854 -1.983 0.472 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.911 -1.704 -0.716 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.161 -1.539 0.434 1.00 0.00 C ATOM 0 H PHE A 4 -1.772 -1.838 -2.351 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.938 -3.198 -4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.210 -3.508 -3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.151 -4.440 -2.732 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.277 -2.930 -0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.943 -2.440 -2.715 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.267 -1.857 1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.933 -1.358 -0.749 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.597 -1.064 1.301 1.00 0.00 H new ATOM 90 N ARG A 5 -3.770 -0.436 -2.877 1.00 0.00 N ATOM 91 CA ARG A 5 -4.100 0.970 -3.054 1.00 0.00 C ATOM 92 C ARG A 5 -3.778 1.765 -1.791 1.00 0.00 C ATOM 93 O ARG A 5 -2.643 2.190 -1.599 1.00 0.00 O ATOM 94 CB ARG A 5 -5.578 1.158 -3.404 1.00 0.00 C ATOM 95 CG ARG A 5 -6.017 0.501 -4.702 1.00 0.00 C ATOM 96 CD ARG A 5 -5.324 1.118 -5.909 1.00 0.00 C ATOM 97 NE ARG A 5 -5.106 0.143 -6.975 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.225 0.303 -7.959 1.00 0.00 C ATOM 99 NH1 ARG A 5 -3.474 1.397 -8.018 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.090 -0.633 -8.888 1.00 0.00 N ATOM 0 H ARG A 5 -3.693 -0.730 -1.903 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.494 1.340 -3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.183 0.759 -2.589 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.789 2.226 -3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.797 -0.566 -4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.097 0.600 -4.813 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.926 1.943 -6.290 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.367 1.538 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.663 -0.712 -6.964 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.571 2.121 -7.306 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.801 1.513 -8.775 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.662 -1.477 -8.849 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.414 -0.509 -9.642 1.00 0.00 H new ATOM 114 N VAL A 6 -4.796 1.973 -0.944 1.00 0.00 N ATOM 115 CA VAL A 6 -4.651 2.734 0.292 1.00 0.00 C ATOM 116 C VAL A 6 -3.885 4.006 0.055 1.00 0.00 C ATOM 117 O VAL A 6 -4.480 5.074 -0.029 1.00 0.00 O ATOM 118 CB VAL A 6 -3.991 1.912 1.429 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.559 2.812 2.579 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.948 0.842 1.927 1.00 0.00 C ATOM 0 H VAL A 6 -5.739 1.617 -1.101 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.660 2.983 0.620 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.100 1.431 1.025 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.100 2.208 3.361 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.838 3.545 2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.429 3.328 2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.473 0.272 2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.854 1.313 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.204 0.173 1.106 1.00 0.00 H new ATOM 130 N TYR A 7 -2.580 3.868 -0.090 1.00 0.00 N ATOM 131 CA TYR A 7 -1.680 4.989 -0.366 1.00 0.00 C ATOM 132 C TYR A 7 -2.251 6.335 0.121 1.00 0.00 C ATOM 133 O TYR A 7 -1.670 7.010 0.969 1.00 0.00 O ATOM 134 CB TYR A 7 -1.408 4.982 -1.875 1.00 0.00 C ATOM 135 CG TYR A 7 -1.754 6.250 -2.597 1.00 0.00 C ATOM 136 CD1 TYR A 7 -3.063 6.507 -2.989 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.772 7.178 -2.899 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.379 7.668 -3.667 1.00 0.00 C ATOM 139 CE2 TYR A 7 -1.076 8.332 -3.577 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.380 8.579 -3.962 1.00 0.00 C ATOM 141 OH TYR A 7 -2.687 9.736 -4.641 1.00 0.00 O ATOM 0 H TYR A 7 -2.104 2.969 -0.020 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.748 4.870 0.187 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.351 4.769 -2.035 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.970 4.163 -2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.840 5.792 -2.761 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.248 6.991 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.399 7.864 -3.965 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.298 9.045 -3.809 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.873 10.267 -4.767 1.00 0.00 H new ATOM 151 N TYR A 8 -3.406 6.675 -0.419 1.00 0.00 N ATOM 152 CA TYR A 8 -4.143 7.890 -0.086 1.00 0.00 C ATOM 153 C TYR A 8 -3.239 9.103 0.084 1.00 0.00 C ATOM 154 O TYR A 8 -2.787 9.403 1.180 1.00 0.00 O ATOM 155 CB TYR A 8 -4.958 7.653 1.181 1.00 0.00 C ATOM 156 CG TYR A 8 -4.110 7.345 2.397 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.615 8.365 3.199 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.794 6.037 2.733 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.831 8.093 4.296 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.011 5.751 3.832 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.529 6.783 4.612 1.00 0.00 C ATOM 162 OH TYR A 8 -1.746 6.507 5.710 1.00 0.00 O ATOM 0 H TYR A 8 -3.874 6.102 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.804 8.114 -0.923 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.563 8.536 1.384 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.648 6.826 1.010 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.850 9.391 2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.168 5.228 2.123 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.454 8.900 4.907 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.777 4.726 4.081 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.629 5.538 5.793 1.00 0.00 H new ATOM 172 N ARG A 9 -2.971 9.799 -1.017 1.00 0.00 N ATOM 173 CA ARG A 9 -2.121 10.984 -0.984 1.00 0.00 C ATOM 174 C ARG A 9 -0.925 10.734 -0.091 1.00 0.00 C ATOM 175 O ARG A 9 -0.405 11.642 0.555 1.00 0.00 O ATOM 176 CB ARG A 9 -2.908 12.183 -0.456 1.00 0.00 C ATOM 177 CG ARG A 9 -3.430 11.989 0.964 1.00 0.00 C ATOM 178 CD ARG A 9 -3.906 13.301 1.567 1.00 0.00 C ATOM 179 NE ARG A 9 -3.787 13.309 3.023 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.539 12.566 3.833 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.467 11.758 3.335 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.365 12.633 5.146 1.00 0.00 N ATOM 0 H ARG A 9 -3.330 9.563 -1.942 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.780 11.198 -1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.270 13.067 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.750 12.377 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.251 11.272 0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.643 11.565 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.324 14.123 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.945 13.473 1.287 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.087 13.920 3.444 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.608 11.703 2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.039 11.192 3.961 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.655 13.254 5.535 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.941 12.064 5.766 1.00 0.00 H new ATOM 196 N GLY A 10 -0.522 9.478 -0.040 1.00 0.00 N ATOM 197 CA GLY A 10 0.571 9.094 0.794 1.00 0.00 C ATOM 198 C GLY A 10 1.739 8.565 0.004 1.00 0.00 C ATOM 199 O GLY A 10 2.567 9.337 -0.479 1.00 0.00 O ATOM 0 H GLY A 10 -0.943 8.716 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.894 9.952 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.237 8.332 1.498 1.00 0.00 H new ATOM 203 N ILE A 11 1.799 7.246 -0.141 1.00 0.00 N ATOM 204 CA ILE A 11 2.873 6.612 -0.890 1.00 0.00 C ATOM 205 C ILE A 11 2.805 5.076 -0.808 1.00 0.00 C ATOM 206 O ILE A 11 3.763 4.410 -0.435 1.00 0.00 O ATOM 207 CB ILE A 11 4.274 7.152 -0.460 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.280 6.963 -1.593 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.794 6.518 0.827 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.008 5.737 -2.422 1.00 0.00 C ATOM 0 H ILE A 11 1.116 6.597 0.251 1.00 0.00 H new ATOM 0 HA ILE A 11 2.731 6.880 -1.937 1.00 0.00 H new ATOM 0 HB ILE A 11 4.151 8.215 -0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.262 7.842 -2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.284 6.896 -1.173 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.771 6.936 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.099 6.724 1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.885 5.440 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.756 5.658 -3.211 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.054 4.852 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.017 5.813 -2.869 1.00 0.00 H new ATOM 222 N TYR A 12 1.658 4.539 -1.211 1.00 0.00 N ATOM 223 CA TYR A 12 1.404 3.084 -1.245 1.00 0.00 C ATOM 224 C TYR A 12 1.921 2.323 -0.032 1.00 0.00 C ATOM 225 O TYR A 12 1.127 1.808 0.752 1.00 0.00 O ATOM 226 CB TYR A 12 1.941 2.494 -2.544 1.00 0.00 C ATOM 227 CG TYR A 12 1.091 2.885 -3.726 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.294 2.852 -3.631 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.656 3.308 -4.920 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.091 3.222 -4.687 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.863 3.683 -5.988 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.512 3.639 -5.867 1.00 0.00 C ATOM 233 OH TYR A 12 -1.306 4.012 -6.926 1.00 0.00 O ATOM 0 H TYR A 12 0.865 5.097 -1.528 1.00 0.00 H new ATOM 0 HA TYR A 12 0.322 2.961 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.964 2.834 -2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.975 1.408 -2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.754 2.529 -2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.731 3.345 -5.017 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.166 3.186 -4.593 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.316 4.009 -6.913 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.741 4.280 -7.680 1.00 0.00 H new ATOM 243 N TYR A 13 3.232 2.267 0.126 1.00 0.00 N ATOM 244 CA TYR A 13 3.860 1.594 1.266 1.00 0.00 C ATOM 245 C TYR A 13 4.102 0.105 1.029 1.00 0.00 C ATOM 246 O TYR A 13 4.909 -0.511 1.727 1.00 0.00 O ATOM 247 CB TYR A 13 3.049 1.770 2.563 1.00 0.00 C ATOM 248 CG TYR A 13 2.290 3.065 2.597 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.856 4.196 2.056 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.006 3.146 3.113 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.186 5.382 2.021 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.312 4.336 3.086 1.00 0.00 C ATOM 253 CZ TYR A 13 0.904 5.456 2.535 1.00 0.00 C ATOM 254 OH TYR A 13 0.220 6.645 2.511 1.00 0.00 O ATOM 0 H TYR A 13 3.896 2.684 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 13 4.828 2.082 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.350 0.940 2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.724 1.726 3.418 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.855 4.143 1.649 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.545 2.268 3.540 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.653 6.258 1.595 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.687 4.393 3.492 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.713 6.480 2.262 1.00 0.00 H new ATOM 264 N ARG A 14 3.391 -0.484 0.074 1.00 0.00 N ATOM 265 CA ARG A 14 3.535 -1.911 -0.196 1.00 0.00 C ATOM 266 C ARG A 14 3.018 -2.702 1.002 1.00 0.00 C ATOM 267 O ARG A 14 3.262 -2.321 2.147 1.00 0.00 O ATOM 268 CB ARG A 14 4.998 -2.272 -0.477 1.00 0.00 C ATOM 269 CG ARG A 14 5.738 -1.241 -1.317 1.00 0.00 C ATOM 270 CD ARG A 14 5.459 -1.417 -2.803 1.00 0.00 C ATOM 271 NE ARG A 14 4.702 -0.296 -3.353 1.00 0.00 N ATOM 272 CZ ARG A 14 4.726 0.062 -4.636 1.00 0.00 C ATOM 273 NH1 ARG A 14 5.459 -0.617 -5.511 1.00 0.00 N ATOM 274 NH2 ARG A 14 4.010 1.100 -5.045 1.00 0.00 N ATOM 0 H ARG A 14 2.716 -0.003 -0.521 1.00 0.00 H new ATOM 0 HA ARG A 14 2.953 -2.163 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.520 -2.395 0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.033 -3.234 -0.987 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.441 -0.239 -1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.809 -1.326 -1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.402 -1.516 -3.340 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.904 -2.342 -2.961 1.00 0.00 H new ATOM 0 HE ARG A 14 4.119 0.246 -2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.009 -1.419 -5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.472 -0.337 -6.492 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.442 1.623 -4.378 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.027 1.376 -6.027 1.00 0.00 H new ATOM 288 N ARG A 15 2.286 -3.786 0.749 1.00 0.00 N ATOM 289 CA ARG A 15 1.733 -4.576 1.844 1.00 0.00 C ATOM 290 C ARG A 15 1.656 -6.073 1.542 1.00 0.00 C ATOM 291 O ARG A 15 2.416 -6.841 2.130 1.00 0.00 O ATOM 292 CB ARG A 15 0.348 -4.056 2.233 1.00 0.00 C ATOM 293 CG ARG A 15 0.326 -2.573 2.571 1.00 0.00 C ATOM 294 CD ARG A 15 1.102 -2.281 3.846 1.00 0.00 C ATOM 295 NE ARG A 15 0.310 -2.547 5.044 1.00 0.00 N ATOM 296 CZ ARG A 15 0.387 -3.670 5.759 1.00 0.00 C ATOM 297 NH1 ARG A 15 1.214 -4.646 5.398 1.00 0.00 N ATOM 298 NH2 ARG A 15 -0.370 -3.819 6.837 1.00 0.00 N ATOM 0 H ARG A 15 2.066 -4.131 -0.185 1.00 0.00 H new ATOM 0 HA ARG A 15 2.426 -4.459 2.677 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.345 -4.243 1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.015 -4.621 3.092 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.753 -2.004 1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.705 -2.240 2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.006 -2.890 3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.420 -1.238 3.846 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.344 -1.828 5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.797 -4.540 4.568 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.266 -5.501 5.951 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.009 -3.076 7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.313 -4.677 7.386 1.00 0.00 H new ATOM 312 N TYR A 16 0.715 -6.492 0.660 1.00 0.00 N ATOM 313 CA TYR A 16 0.508 -7.896 0.322 1.00 0.00 C ATOM 314 C TYR A 16 -0.987 -8.224 0.220 1.00 0.00 C ATOM 315 O TYR A 16 -1.359 -9.365 -0.058 1.00 0.00 O ATOM 316 CB TYR A 16 1.126 -8.783 1.385 1.00 0.00 C ATOM 317 CG TYR A 16 0.456 -8.659 2.739 1.00 0.00 C ATOM 318 CD1 TYR A 16 -0.392 -7.594 3.014 1.00 0.00 C ATOM 319 CD2 TYR A 16 0.667 -9.598 3.741 1.00 0.00 C ATOM 320 CE1 TYR A 16 -1.009 -7.462 4.226 1.00 0.00 C ATOM 321 CE2 TYR A 16 0.046 -9.474 4.971 1.00 0.00 C ATOM 322 CZ TYR A 16 -0.793 -8.403 5.210 1.00 0.00 C ATOM 323 OH TYR A 16 -1.412 -8.275 6.431 1.00 0.00 O ATOM 0 H TYR A 16 0.086 -5.855 0.171 1.00 0.00 H new ATOM 0 HA TYR A 16 0.981 -8.078 -0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.074 -9.821 1.056 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.182 -8.533 1.487 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.568 -6.851 2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.324 -10.435 3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.664 -6.623 4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.216 -10.212 5.741 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.153 -9.023 7.009 1.00 0.00 H new ATOM 333 N ARG A 17 -1.842 -7.229 0.464 1.00 0.00 N ATOM 334 CA ARG A 17 -3.284 -7.430 0.413 1.00 0.00 C ATOM 335 C ARG A 17 -3.943 -6.448 -0.552 1.00 0.00 C ATOM 336 O ARG A 17 -3.462 -5.300 -0.647 1.00 0.00 O ATOM 337 CB ARG A 17 -3.884 -7.282 1.817 1.00 0.00 C ATOM 338 CG ARG A 17 -3.961 -5.842 2.307 1.00 0.00 C ATOM 339 CD ARG A 17 -4.453 -5.770 3.745 1.00 0.00 C ATOM 340 NE ARG A 17 -4.794 -4.406 4.142 1.00 0.00 N ATOM 341 CZ ARG A 17 -3.900 -3.502 4.544 1.00 0.00 C ATOM 342 NH1 ARG A 17 -2.611 -3.809 4.594 1.00 0.00 N ATOM 343 NH2 ARG A 17 -4.300 -2.287 4.896 1.00 0.00 N ATOM 344 OXT ARG A 17 -4.935 -6.836 -1.204 1.00 0.00 O ATOM 0 H ARG A 17 -1.557 -6.278 0.698 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.476 -8.439 0.047 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.886 -7.710 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.287 -7.863 2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.977 -5.378 2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.631 -5.272 1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.328 -6.410 3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.683 -6.159 4.411 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.775 -4.128 4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.298 -4.741 4.324 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.932 -3.113 4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.290 -2.045 4.859 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.617 -1.595 5.204 1.00 0.00 H new TER 358 ARG A 17