USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 163 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+ -175:sc= -0.867 (180deg=-1.02) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.124) USER MOD Single : A 3 TYR OH : rot 72:sc= 0.122 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -169:sc= -6.13! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -67:sc= 0.0198 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.561 0.777 -5.843 1.00 0.00 N ATOM 2 CA LYS A 1 -4.761 1.436 -4.773 1.00 0.00 C ATOM 3 C LYS A 1 -5.618 1.688 -3.540 1.00 0.00 C ATOM 4 O LYS A 1 -6.827 1.890 -3.651 1.00 0.00 O ATOM 5 CB LYS A 1 -4.191 2.768 -5.295 1.00 0.00 C ATOM 6 CG LYS A 1 -4.295 2.963 -6.803 1.00 0.00 C ATOM 7 CD LYS A 1 -3.219 2.190 -7.548 1.00 0.00 C ATOM 8 CE LYS A 1 -2.609 3.020 -8.667 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.740 2.201 -9.556 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.940 0.537 -6.642 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.994 -0.091 -5.468 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.308 1.424 -6.167 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.940 0.775 -4.495 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.712 3.588 -4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.142 2.836 -5.006 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.278 2.638 -7.144 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.210 4.024 -7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.438 1.888 -6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.647 1.277 -7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.405 3.475 -9.257 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.025 3.834 -8.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.163 2.829 -10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.117 1.603 -8.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.333 1.598 -10.162 1.00 0.00 H new ATOM 25 N TRP A 2 -4.997 1.676 -2.360 1.00 0.00 N ATOM 26 CA TRP A 2 -5.730 1.904 -1.134 1.00 0.00 C ATOM 27 C TRP A 2 -5.912 3.396 -0.874 1.00 0.00 C ATOM 28 O TRP A 2 -5.446 3.930 0.134 1.00 0.00 O ATOM 29 CB TRP A 2 -5.014 1.244 0.018 1.00 0.00 C ATOM 30 CG TRP A 2 -5.824 1.121 1.273 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.338 0.777 2.494 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.238 1.325 1.443 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.346 0.774 3.425 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.523 1.101 2.806 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.293 1.678 0.590 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.807 1.218 3.330 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.565 1.793 1.114 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.814 1.564 2.472 1.00 0.00 C ATOM 0 H TRP A 2 -3.998 1.512 -2.237 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.722 1.463 -1.234 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -4.697 0.248 -0.292 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.110 1.812 0.239 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.305 0.540 2.702 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.236 0.563 4.417 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.114 1.857 -0.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.001 1.042 4.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.383 2.065 0.464 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.821 1.662 2.850 1.00 0.00 H new ATOM 49 N TYR A 3 -6.617 4.035 -1.800 1.00 0.00 N ATOM 50 CA TYR A 3 -6.957 5.469 -1.754 1.00 0.00 C ATOM 51 C TYR A 3 -5.951 6.357 -1.003 1.00 0.00 C ATOM 52 O TYR A 3 -4.836 5.947 -0.699 1.00 0.00 O ATOM 53 CB TYR A 3 -8.362 5.642 -1.148 1.00 0.00 C ATOM 54 CG TYR A 3 -8.392 5.620 0.370 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.792 4.590 1.079 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.017 6.627 1.092 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.803 4.556 2.454 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.039 6.605 2.475 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.428 5.567 3.152 1.00 0.00 C ATOM 60 OH TYR A 3 -8.447 5.541 4.528 1.00 0.00 O ATOM 0 H TYR A 3 -6.982 3.566 -2.629 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.923 5.813 -2.788 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.781 6.586 -1.495 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.008 4.849 -1.525 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.303 3.794 0.537 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.494 7.441 0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.326 3.744 2.982 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.531 7.395 3.023 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.550 5.734 4.871 1.00 0.00 H new ATOM 70 N PHE A 4 -6.403 7.602 -0.749 1.00 0.00 N ATOM 71 CA PHE A 4 -5.646 8.674 -0.069 1.00 0.00 C ATOM 72 C PHE A 4 -4.166 8.411 0.129 1.00 0.00 C ATOM 73 O PHE A 4 -3.607 8.817 1.143 1.00 0.00 O ATOM 74 CB PHE A 4 -6.257 9.022 1.287 1.00 0.00 C ATOM 75 CG PHE A 4 -5.846 8.120 2.424 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.819 6.745 2.273 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.482 8.663 3.647 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.433 5.924 3.321 1.00 0.00 C ATOM 79 CE2 PHE A 4 -5.096 7.850 4.697 1.00 0.00 C ATOM 80 CZ PHE A 4 -5.072 6.479 4.534 1.00 0.00 C ATOM 0 H PHE A 4 -7.340 7.900 -1.022 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.726 9.510 -0.764 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.983 10.047 1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.343 8.995 1.197 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.102 6.306 1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.500 9.734 3.781 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.414 4.852 3.190 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.814 8.287 5.643 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.772 5.842 5.353 1.00 0.00 H new ATOM 90 N ARG A 5 -3.523 7.777 -0.822 1.00 0.00 N ATOM 91 CA ARG A 5 -2.105 7.517 -0.708 1.00 0.00 C ATOM 92 C ARG A 5 -1.498 7.429 -2.082 1.00 0.00 C ATOM 93 O ARG A 5 -0.703 8.282 -2.470 1.00 0.00 O ATOM 94 CB ARG A 5 -1.855 6.236 0.078 1.00 0.00 C ATOM 95 CG ARG A 5 -2.706 6.093 1.334 1.00 0.00 C ATOM 96 CD ARG A 5 -2.212 6.990 2.464 1.00 0.00 C ATOM 97 NE ARG A 5 -1.553 8.206 1.976 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.326 8.589 2.330 1.00 0.00 C ATOM 99 NH1 ARG A 5 0.390 7.868 3.184 1.00 0.00 N ATOM 100 NH2 ARG A 5 0.186 9.704 1.828 1.00 0.00 N ATOM 0 H ARG A 5 -3.955 7.433 -1.680 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.634 8.337 -0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.043 5.382 -0.573 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.803 6.196 0.360 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.741 6.341 1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.694 5.054 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.055 7.268 3.097 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.516 6.430 3.088 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.067 8.797 1.323 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.003 7.010 3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.328 8.172 3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.358 10.266 1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.124 10.000 2.096 1.00 0.00 H new ATOM 114 N VAL A 6 -1.947 6.437 -2.838 1.00 0.00 N ATOM 115 CA VAL A 6 -1.538 6.258 -4.225 1.00 0.00 C ATOM 116 C VAL A 6 -0.010 6.142 -4.443 1.00 0.00 C ATOM 117 O VAL A 6 0.433 5.324 -5.247 1.00 0.00 O ATOM 118 CB VAL A 6 -2.134 7.404 -5.094 1.00 0.00 C ATOM 119 CG1 VAL A 6 -2.691 8.547 -4.229 1.00 0.00 C ATOM 120 CG2 VAL A 6 -1.107 7.933 -6.087 1.00 0.00 C ATOM 0 H VAL A 6 -2.606 5.732 -2.507 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.937 5.292 -4.536 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.966 6.980 -5.656 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.097 9.326 -4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.480 8.163 -3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.891 8.963 -3.617 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.552 8.732 -6.680 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.244 8.320 -5.546 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.789 7.126 -6.747 1.00 0.00 H new ATOM 130 N TYR A 7 0.784 6.965 -3.761 1.00 0.00 N ATOM 131 CA TYR A 7 2.244 6.954 -3.911 1.00 0.00 C ATOM 132 C TYR A 7 2.810 5.534 -3.938 1.00 0.00 C ATOM 133 O TYR A 7 3.836 5.269 -4.563 1.00 0.00 O ATOM 134 CB TYR A 7 2.884 7.746 -2.765 1.00 0.00 C ATOM 135 CG TYR A 7 2.885 7.016 -1.432 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.708 6.504 -0.889 1.00 0.00 C ATOM 137 CD2 TYR A 7 4.064 6.839 -0.720 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.712 5.837 0.327 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.076 6.175 0.491 1.00 0.00 C ATOM 140 CZ TYR A 7 2.899 5.676 1.010 1.00 0.00 C ATOM 141 OH TYR A 7 2.909 5.015 2.215 1.00 0.00 O ATOM 0 H TYR A 7 0.440 7.655 -3.093 1.00 0.00 H new ATOM 0 HA TYR A 7 2.482 7.419 -4.868 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.912 7.989 -3.035 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.353 8.691 -2.649 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.778 6.629 -1.424 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.989 7.228 -1.121 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.792 5.446 0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.003 6.047 1.030 1.00 0.00 H new ATOM 0 HH TYR A 7 3.824 4.987 2.565 1.00 0.00 H new ATOM 151 N TYR A 8 2.141 4.644 -3.230 1.00 0.00 N ATOM 152 CA TYR A 8 2.555 3.250 -3.117 1.00 0.00 C ATOM 153 C TYR A 8 1.847 2.351 -4.141 1.00 0.00 C ATOM 154 O TYR A 8 2.235 1.201 -4.334 1.00 0.00 O ATOM 155 CB TYR A 8 2.215 2.785 -1.687 1.00 0.00 C ATOM 156 CG TYR A 8 0.732 2.843 -1.448 1.00 0.00 C ATOM 157 CD1 TYR A 8 -0.083 2.513 -2.478 1.00 0.00 C ATOM 158 CD2 TYR A 8 0.160 3.308 -0.285 1.00 0.00 C ATOM 159 CE1 TYR A 8 -1.439 2.603 -2.411 1.00 0.00 C ATOM 160 CE2 TYR A 8 -1.208 3.432 -0.188 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.009 3.074 -1.257 1.00 0.00 C ATOM 162 OH TYR A 8 -3.367 3.208 -1.169 1.00 0.00 O ATOM 0 H TYR A 8 1.290 4.864 -2.713 1.00 0.00 H new ATOM 0 HA TYR A 8 3.623 3.174 -3.320 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.573 1.767 -1.536 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.730 3.415 -0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.365 2.162 -3.396 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.786 3.576 0.553 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.053 2.309 -3.249 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.654 3.808 0.721 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.595 3.706 -0.356 1.00 0.00 H new ATOM 172 N ARG A 9 0.749 2.857 -4.723 1.00 0.00 N ATOM 173 CA ARG A 9 -0.083 2.079 -5.640 1.00 0.00 C ATOM 174 C ARG A 9 -0.855 1.010 -4.846 1.00 0.00 C ATOM 175 O ARG A 9 -2.074 0.922 -4.929 1.00 0.00 O ATOM 176 CB ARG A 9 0.748 1.425 -6.742 1.00 0.00 C ATOM 177 CG ARG A 9 0.417 -0.043 -6.930 1.00 0.00 C ATOM 178 CD ARG A 9 1.585 -0.926 -6.533 1.00 0.00 C ATOM 179 NE ARG A 9 2.397 -1.313 -7.684 1.00 0.00 N ATOM 180 CZ ARG A 9 3.452 -2.119 -7.610 1.00 0.00 C ATOM 181 NH1 ARG A 9 3.828 -2.627 -6.442 1.00 0.00 N ATOM 182 NH2 ARG A 9 4.136 -2.418 -8.707 1.00 0.00 N ATOM 0 H ARG A 9 0.419 3.810 -4.570 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.785 2.758 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.581 1.954 -7.680 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.806 1.527 -6.503 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.457 -0.301 -6.331 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.155 -0.229 -7.972 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.208 -0.399 -5.811 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.210 -1.821 -6.037 1.00 0.00 H new ATOM 0 HE ARG A 9 2.139 -0.943 -8.599 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.307 -2.399 -5.595 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.638 -3.245 -6.392 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.852 -2.030 -9.607 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.945 -3.036 -8.651 1.00 0.00 H new ATOM 196 N GLY A 10 -0.120 0.221 -4.061 1.00 0.00 N ATOM 197 CA GLY A 10 -0.720 -0.809 -3.233 1.00 0.00 C ATOM 198 C GLY A 10 -0.070 -0.832 -1.860 1.00 0.00 C ATOM 199 O GLY A 10 0.819 -1.643 -1.606 1.00 0.00 O ATOM 0 H GLY A 10 0.895 0.281 -3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.790 -0.626 -3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.606 -1.781 -3.712 1.00 0.00 H new ATOM 203 N ILE A 11 -0.501 0.096 -0.992 1.00 0.00 N ATOM 204 CA ILE A 11 0.043 0.247 0.369 1.00 0.00 C ATOM 205 C ILE A 11 1.055 -0.843 0.723 1.00 0.00 C ATOM 206 O ILE A 11 2.261 -0.652 0.568 1.00 0.00 O ATOM 207 CB ILE A 11 -1.052 0.233 1.457 1.00 0.00 C ATOM 208 CG1 ILE A 11 -2.281 1.049 1.075 1.00 0.00 C ATOM 209 CG2 ILE A 11 -0.480 0.681 2.794 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.662 2.130 2.075 1.00 0.00 C ATOM 0 H ILE A 11 -1.238 0.765 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 11 0.535 1.220 0.354 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.394 -0.798 1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.104 1.516 0.106 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.126 0.372 0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.266 0.665 3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.323 0.006 3.091 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.087 1.693 2.701 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.547 2.658 1.720 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.875 1.673 3.041 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.837 2.834 2.181 1.00 0.00 H new ATOM 222 N TYR A 12 0.536 -1.974 1.212 1.00 0.00 N ATOM 223 CA TYR A 12 1.340 -3.128 1.628 1.00 0.00 C ATOM 224 C TYR A 12 0.844 -3.645 2.980 1.00 0.00 C ATOM 225 O TYR A 12 1.244 -4.719 3.428 1.00 0.00 O ATOM 226 CB TYR A 12 2.834 -2.781 1.725 1.00 0.00 C ATOM 227 CG TYR A 12 3.673 -3.857 2.379 1.00 0.00 C ATOM 228 CD1 TYR A 12 4.170 -4.922 1.640 1.00 0.00 C ATOM 229 CD2 TYR A 12 3.967 -3.804 3.736 1.00 0.00 C ATOM 230 CE1 TYR A 12 4.937 -5.906 2.236 1.00 0.00 C ATOM 231 CE2 TYR A 12 4.732 -4.784 4.339 1.00 0.00 C ATOM 232 CZ TYR A 12 5.215 -5.832 3.584 1.00 0.00 C ATOM 233 OH TYR A 12 5.976 -6.810 4.181 1.00 0.00 O ATOM 0 H TYR A 12 -0.467 -2.116 1.332 1.00 0.00 H new ATOM 0 HA TYR A 12 1.226 -3.901 0.868 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.219 -2.593 0.723 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.946 -1.855 2.288 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.954 -4.983 0.584 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.591 -2.983 4.329 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.316 -6.729 1.648 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.950 -4.730 5.395 1.00 0.00 H new ATOM 0 HH TYR A 12 6.079 -6.608 5.134 1.00 0.00 H new ATOM 243 N TYR A 13 -0.023 -2.865 3.630 1.00 0.00 N ATOM 244 CA TYR A 13 -0.562 -3.236 4.930 1.00 0.00 C ATOM 245 C TYR A 13 -1.303 -4.571 4.868 1.00 0.00 C ATOM 246 O TYR A 13 -1.132 -5.425 5.740 1.00 0.00 O ATOM 247 CB TYR A 13 -1.483 -2.130 5.464 1.00 0.00 C ATOM 248 CG TYR A 13 -2.914 -2.218 4.976 1.00 0.00 C ATOM 249 CD1 TYR A 13 -3.247 -1.889 3.669 1.00 0.00 C ATOM 250 CD2 TYR A 13 -3.932 -2.630 5.828 1.00 0.00 C ATOM 251 CE1 TYR A 13 -4.552 -1.967 3.222 1.00 0.00 C ATOM 252 CE2 TYR A 13 -5.240 -2.711 5.390 1.00 0.00 C ATOM 253 CZ TYR A 13 -5.545 -2.379 4.087 1.00 0.00 C ATOM 254 OH TYR A 13 -6.845 -2.457 3.647 1.00 0.00 O ATOM 0 H TYR A 13 -0.364 -1.973 3.272 1.00 0.00 H new ATOM 0 HA TYR A 13 0.276 -3.355 5.617 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.481 -2.166 6.553 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.073 -1.162 5.176 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.472 -1.566 2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.697 -2.891 6.849 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.793 -1.707 2.202 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.019 -3.033 6.065 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.178 -1.557 3.448 1.00 0.00 H new ATOM 264 N ARG A 14 -2.125 -4.749 3.839 1.00 0.00 N ATOM 265 CA ARG A 14 -2.887 -5.983 3.679 1.00 0.00 C ATOM 266 C ARG A 14 -1.958 -7.166 3.443 1.00 0.00 C ATOM 267 O ARG A 14 -1.951 -8.127 4.214 1.00 0.00 O ATOM 268 CB ARG A 14 -3.872 -5.852 2.517 1.00 0.00 C ATOM 269 CG ARG A 14 -5.300 -5.580 2.957 1.00 0.00 C ATOM 270 CD ARG A 14 -6.171 -5.148 1.790 1.00 0.00 C ATOM 271 NE ARG A 14 -5.519 -4.138 0.959 1.00 0.00 N ATOM 272 CZ ARG A 14 -5.843 -3.896 -0.310 1.00 0.00 C ATOM 273 NH1 ARG A 14 -6.815 -4.584 -0.897 1.00 0.00 N ATOM 274 NH2 ARG A 14 -5.196 -2.963 -0.993 1.00 0.00 N ATOM 0 H ARG A 14 -2.281 -4.057 3.106 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.445 -6.159 4.599 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.543 -5.045 1.862 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.851 -6.769 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.719 -6.478 3.412 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.304 -4.804 3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.414 -6.017 1.179 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.113 -4.751 2.169 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.770 -3.585 1.376 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.318 -5.302 -0.376 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.059 -4.394 -1.869 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.450 -2.430 -0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.444 -2.778 -1.965 1.00 0.00 H new ATOM 288 N ARG A 15 -1.175 -7.092 2.374 1.00 0.00 N ATOM 289 CA ARG A 15 -0.238 -8.164 2.038 1.00 0.00 C ATOM 290 C ARG A 15 0.685 -8.461 3.214 1.00 0.00 C ATOM 291 O ARG A 15 0.634 -9.543 3.798 1.00 0.00 O ATOM 292 CB ARG A 15 0.595 -7.812 0.797 1.00 0.00 C ATOM 293 CG ARG A 15 0.779 -6.319 0.559 1.00 0.00 C ATOM 294 CD ARG A 15 -0.215 -5.773 -0.461 1.00 0.00 C ATOM 295 NE ARG A 15 -0.384 -6.663 -1.611 1.00 0.00 N ATOM 296 CZ ARG A 15 -1.422 -7.484 -1.779 1.00 0.00 C ATOM 297 NH1 ARG A 15 -2.378 -7.562 -0.860 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.496 -8.239 -2.866 1.00 0.00 N ATOM 0 H ARG A 15 -1.168 -6.305 1.725 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.827 -9.054 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.577 -8.275 0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.119 -8.250 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.660 -5.785 1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.795 -6.130 0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.180 -5.622 0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.124 -4.797 -0.808 1.00 0.00 H new ATOM 0 HE ARG A 15 0.339 -6.655 -2.331 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.322 -6.991 -0.017 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.168 -8.193 -0.998 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.761 -8.191 -3.571 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.288 -8.868 -2.997 1.00 0.00 H new ATOM 312 N TYR A 16 1.521 -7.490 3.562 1.00 0.00 N ATOM 313 CA TYR A 16 2.448 -7.645 4.675 1.00 0.00 C ATOM 314 C TYR A 16 3.393 -8.821 4.446 1.00 0.00 C ATOM 315 O TYR A 16 3.678 -9.588 5.367 1.00 0.00 O ATOM 316 CB TYR A 16 1.671 -7.842 5.979 1.00 0.00 C ATOM 317 CG TYR A 16 2.550 -7.906 7.207 1.00 0.00 C ATOM 318 CD1 TYR A 16 3.359 -6.833 7.563 1.00 0.00 C ATOM 319 CD2 TYR A 16 2.570 -9.038 8.012 1.00 0.00 C ATOM 320 CE1 TYR A 16 4.164 -6.888 8.685 1.00 0.00 C ATOM 321 CE2 TYR A 16 3.373 -9.101 9.136 1.00 0.00 C ATOM 322 CZ TYR A 16 4.166 -8.024 9.467 1.00 0.00 C ATOM 323 OH TYR A 16 4.967 -8.082 10.586 1.00 0.00 O ATOM 0 H TYR A 16 1.576 -6.588 3.089 1.00 0.00 H new ATOM 0 HA TYR A 16 3.048 -6.738 4.746 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.960 -7.024 6.095 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.091 -8.762 5.910 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.358 -5.942 6.953 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.948 -9.883 7.756 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.788 -6.046 8.948 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.379 -9.989 9.751 1.00 0.00 H new ATOM 0 HH TYR A 16 4.851 -8.950 11.027 1.00 0.00 H new