USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 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 Set 1.1: A 3 TYR OH : rot -80:sc= 1.42 USER MOD Set 1.2: A 13 TYR OH : rot 152:sc= 1.45 USER MOD Single : A 1 LYS N :NH3+ -176:sc= -2.41! (180deg=-2.48!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -148:sc= 1.19 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.021 1.385 -6.331 1.00 0.00 N ATOM 2 CA LYS A 1 -3.142 2.557 -5.426 1.00 0.00 C ATOM 3 C LYS A 1 -4.183 2.302 -4.344 1.00 0.00 C ATOM 4 O LYS A 1 -5.360 2.103 -4.649 1.00 0.00 O ATOM 5 CB LYS A 1 -3.540 3.771 -6.268 1.00 0.00 C ATOM 6 CG LYS A 1 -2.356 4.498 -6.883 1.00 0.00 C ATOM 7 CD LYS A 1 -2.748 5.879 -7.384 1.00 0.00 C ATOM 8 CE LYS A 1 -2.352 6.962 -6.395 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.031 7.566 -6.730 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.259 1.554 -7.018 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.801 0.536 -5.772 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.918 1.243 -6.837 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.189 2.737 -4.929 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.210 3.447 -7.064 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.100 4.468 -5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.561 4.591 -6.143 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.956 3.910 -7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.269 6.069 -8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.824 5.914 -7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.115 7.741 -6.385 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.314 6.540 -5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.798 8.300 -6.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.298 6.828 -6.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.074 7.992 -7.678 1.00 0.00 H new ATOM 25 N TRP A 2 -3.759 2.290 -3.078 1.00 0.00 N ATOM 26 CA TRP A 2 -4.678 2.040 -1.992 1.00 0.00 C ATOM 27 C TRP A 2 -5.827 3.059 -1.979 1.00 0.00 C ATOM 28 O TRP A 2 -6.849 2.861 -2.635 1.00 0.00 O ATOM 29 CB TRP A 2 -3.893 2.013 -0.670 1.00 0.00 C ATOM 30 CG TRP A 2 -4.680 2.282 0.583 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.175 2.745 1.763 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.087 2.121 0.789 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.180 2.891 2.684 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.363 2.516 2.112 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.139 1.689 -0.012 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.650 2.492 2.642 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.406 1.669 0.510 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.660 2.069 1.826 1.00 0.00 C ATOM 0 H TRP A 2 -2.793 2.450 -2.793 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.151 1.068 -2.130 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.421 1.035 -0.573 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.091 2.749 -0.734 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.133 2.965 1.945 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.064 3.225 3.641 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.960 1.374 -1.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.842 2.796 3.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.227 1.337 -0.109 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.672 2.043 2.203 1.00 0.00 H new ATOM 49 N TYR A 3 -5.680 4.105 -1.179 1.00 0.00 N ATOM 50 CA TYR A 3 -6.731 5.110 -1.013 1.00 0.00 C ATOM 51 C TYR A 3 -6.362 6.527 -1.517 1.00 0.00 C ATOM 52 O TYR A 3 -6.109 6.734 -2.703 1.00 0.00 O ATOM 53 CB TYR A 3 -7.129 5.158 0.471 1.00 0.00 C ATOM 54 CG TYR A 3 -5.972 5.428 1.425 1.00 0.00 C ATOM 55 CD1 TYR A 3 -4.689 5.701 0.957 1.00 0.00 C ATOM 56 CD2 TYR A 3 -6.168 5.407 2.797 1.00 0.00 C ATOM 57 CE1 TYR A 3 -3.642 5.937 1.822 1.00 0.00 C ATOM 58 CE2 TYR A 3 -5.126 5.644 3.673 1.00 0.00 C ATOM 59 CZ TYR A 3 -3.865 5.906 3.181 1.00 0.00 C ATOM 60 OH TYR A 3 -2.824 6.143 4.049 1.00 0.00 O ATOM 0 H TYR A 3 -4.839 4.284 -0.630 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.565 4.800 -1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.884 5.932 0.607 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.593 4.209 0.741 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.510 5.728 -0.108 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.153 5.202 3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.654 6.145 1.437 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.299 5.624 4.739 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.286 5.330 4.144 1.00 0.00 H new ATOM 70 N PHE A 4 -6.410 7.500 -0.596 1.00 0.00 N ATOM 71 CA PHE A 4 -6.163 8.917 -0.887 1.00 0.00 C ATOM 72 C PHE A 4 -4.769 9.210 -1.444 1.00 0.00 C ATOM 73 O PHE A 4 -4.625 9.551 -2.618 1.00 0.00 O ATOM 74 CB PHE A 4 -6.377 9.757 0.384 1.00 0.00 C ATOM 75 CG PHE A 4 -7.389 9.194 1.349 1.00 0.00 C ATOM 76 CD1 PHE A 4 -7.016 8.240 2.285 1.00 0.00 C ATOM 77 CD2 PHE A 4 -8.709 9.615 1.320 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.935 7.718 3.173 1.00 0.00 C ATOM 79 CE2 PHE A 4 -9.635 9.095 2.206 1.00 0.00 C ATOM 80 CZ PHE A 4 -9.248 8.146 3.134 1.00 0.00 C ATOM 0 H PHE A 4 -6.625 7.321 0.385 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.876 9.186 -1.666 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.422 9.861 0.900 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.692 10.759 0.092 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.991 7.901 2.319 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -9.018 10.357 0.598 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.628 6.977 3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -10.661 9.430 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.970 7.740 3.827 1.00 0.00 H new ATOM 90 N ARG A 5 -3.746 9.095 -0.599 1.00 0.00 N ATOM 91 CA ARG A 5 -2.377 9.375 -1.027 1.00 0.00 C ATOM 92 C ARG A 5 -1.810 8.144 -1.685 1.00 0.00 C ATOM 93 O ARG A 5 -1.600 8.117 -2.896 1.00 0.00 O ATOM 94 CB ARG A 5 -1.495 9.818 0.150 1.00 0.00 C ATOM 95 CG ARG A 5 -1.898 9.239 1.496 1.00 0.00 C ATOM 96 CD ARG A 5 -2.943 10.100 2.183 1.00 0.00 C ATOM 97 NE ARG A 5 -3.924 9.286 2.895 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.550 9.677 4.007 1.00 0.00 C ATOM 99 NH1 ARG A 5 -4.333 10.886 4.513 1.00 0.00 N ATOM 100 NH2 ARG A 5 -5.399 8.860 4.615 1.00 0.00 N ATOM 0 H ARG A 5 -3.837 8.813 0.377 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.393 10.200 -1.740 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.464 9.534 -0.059 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.519 10.906 0.215 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.290 8.231 1.357 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.019 9.154 2.134 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.454 10.778 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.451 10.718 1.442 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.144 8.363 2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.684 11.523 4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.815 11.177 5.363 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.575 7.931 4.233 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.876 9.161 5.465 1.00 0.00 H new ATOM 114 N VAL A 6 -1.641 7.102 -0.885 1.00 0.00 N ATOM 115 CA VAL A 6 -1.179 5.818 -1.363 1.00 0.00 C ATOM 116 C VAL A 6 0.203 5.878 -2.042 1.00 0.00 C ATOM 117 O VAL A 6 1.099 5.118 -1.676 1.00 0.00 O ATOM 118 CB VAL A 6 -2.266 5.177 -2.270 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.493 6.074 -2.411 1.00 0.00 C ATOM 120 CG2 VAL A 6 -1.738 4.796 -3.644 1.00 0.00 C ATOM 0 H VAL A 6 -1.823 7.129 0.118 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.026 5.175 -0.496 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.564 4.258 -1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.227 5.588 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.930 6.250 -1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.199 7.026 -2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.542 4.353 -4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.365 5.686 -4.150 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.928 4.075 -3.535 1.00 0.00 H new ATOM 130 N TYR A 7 0.377 6.786 -3.009 1.00 0.00 N ATOM 131 CA TYR A 7 1.648 6.974 -3.729 1.00 0.00 C ATOM 132 C TYR A 7 2.269 5.662 -4.204 1.00 0.00 C ATOM 133 O TYR A 7 3.408 5.643 -4.667 1.00 0.00 O ATOM 134 CB TYR A 7 2.642 7.721 -2.838 1.00 0.00 C ATOM 135 CG TYR A 7 2.450 7.420 -1.375 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.507 8.113 -0.638 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.172 6.415 -0.746 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.286 7.821 0.688 1.00 0.00 C ATOM 139 CE2 TYR A 7 2.960 6.117 0.585 1.00 0.00 C ATOM 140 CZ TYR A 7 2.013 6.822 1.299 1.00 0.00 C ATOM 141 OH TYR A 7 1.793 6.526 2.624 1.00 0.00 O ATOM 0 H TYR A 7 -0.363 7.416 -3.318 1.00 0.00 H new ATOM 0 HA TYR A 7 1.421 7.558 -4.621 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.658 7.453 -3.130 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.536 8.793 -3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.934 8.897 -1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.910 5.859 -1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.546 8.373 1.248 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.532 5.337 1.065 1.00 0.00 H new ATOM 0 HH TYR A 7 2.387 5.797 2.899 1.00 0.00 H new ATOM 151 N TYR A 8 1.536 4.570 -4.069 1.00 0.00 N ATOM 152 CA TYR A 8 2.039 3.272 -4.465 1.00 0.00 C ATOM 153 C TYR A 8 0.912 2.260 -4.626 1.00 0.00 C ATOM 154 O TYR A 8 -0.013 2.204 -3.818 1.00 0.00 O ATOM 155 CB TYR A 8 3.014 2.802 -3.398 1.00 0.00 C ATOM 156 CG TYR A 8 3.006 1.309 -3.134 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.025 0.384 -4.175 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.985 0.822 -1.838 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.020 -0.966 -3.932 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.990 -0.531 -1.588 1.00 0.00 C ATOM 161 CZ TYR A 8 3.004 -1.424 -2.636 1.00 0.00 C ATOM 162 OH TYR A 8 3.009 -2.776 -2.386 1.00 0.00 O ATOM 0 H TYR A 8 0.590 4.560 -3.688 1.00 0.00 H new ATOM 0 HA TYR A 8 2.535 3.357 -5.432 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.021 3.098 -3.692 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.788 3.321 -2.467 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.044 0.737 -5.195 1.00 0.00 H new ATOM 0 HD2 TYR A 8 2.964 1.515 -1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.029 -1.666 -4.755 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.983 -0.892 -0.570 1.00 0.00 H new ATOM 0 HH TYR A 8 2.509 -2.958 -1.563 1.00 0.00 H new ATOM 172 N ARG A 9 1.016 1.445 -5.662 1.00 0.00 N ATOM 173 CA ARG A 9 0.030 0.417 -5.923 1.00 0.00 C ATOM 174 C ARG A 9 0.292 -0.823 -5.068 1.00 0.00 C ATOM 175 O ARG A 9 0.973 -1.756 -5.490 1.00 0.00 O ATOM 176 CB ARG A 9 0.015 0.098 -7.432 1.00 0.00 C ATOM 177 CG ARG A 9 -0.171 -1.368 -7.786 1.00 0.00 C ATOM 178 CD ARG A 9 -1.464 -1.925 -7.210 1.00 0.00 C ATOM 179 NE ARG A 9 -2.541 -1.933 -8.196 1.00 0.00 N ATOM 180 CZ ARG A 9 -3.835 -1.969 -7.882 1.00 0.00 C ATOM 181 NH1 ARG A 9 -4.218 -2.009 -6.613 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.749 -1.966 -8.844 1.00 0.00 N ATOM 0 H ARG A 9 1.779 1.478 -6.338 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.959 0.779 -5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.785 0.672 -7.899 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.952 0.444 -7.869 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.176 -1.483 -8.870 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.674 -1.944 -7.408 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.294 -2.940 -6.850 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.765 -1.328 -6.349 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.287 -1.910 -9.184 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.520 -2.012 -5.869 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.211 -2.036 -6.381 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.460 -1.936 -9.822 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.740 -1.994 -8.606 1.00 0.00 H new ATOM 196 N GLY A 10 -0.271 -0.838 -3.855 1.00 0.00 N ATOM 197 CA GLY A 10 -0.089 -1.987 -2.990 1.00 0.00 C ATOM 198 C GLY A 10 0.397 -1.661 -1.586 1.00 0.00 C ATOM 199 O GLY A 10 0.923 -2.544 -0.908 1.00 0.00 O ATOM 0 H GLY A 10 -0.840 -0.086 -3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.036 -2.521 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.624 -2.666 -3.457 1.00 0.00 H new ATOM 203 N ILE A 11 0.260 -0.401 -1.151 1.00 0.00 N ATOM 204 CA ILE A 11 0.735 0.013 0.186 1.00 0.00 C ATOM 205 C ILE A 11 0.812 -1.157 1.162 1.00 0.00 C ATOM 206 O ILE A 11 1.892 -1.528 1.620 1.00 0.00 O ATOM 207 CB ILE A 11 -0.134 1.099 0.844 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.053 1.788 -0.142 1.00 0.00 C ATOM 209 CG2 ILE A 11 0.752 2.119 1.545 1.00 0.00 C ATOM 210 CD1 ILE A 11 -0.344 2.751 -1.040 1.00 0.00 C ATOM 0 H ILE A 11 -0.171 0.346 -1.696 1.00 0.00 H new ATOM 0 HA ILE A 11 1.728 0.418 -0.007 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.772 0.603 1.575 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.551 1.034 -0.751 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.830 2.319 0.407 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.129 2.884 2.008 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.345 1.620 2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.417 2.584 0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.061 3.209 -1.721 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.132 3.526 -0.439 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.415 2.221 -1.615 1.00 0.00 H new ATOM 222 N TYR A 12 -0.346 -1.719 1.480 1.00 0.00 N ATOM 223 CA TYR A 12 -0.429 -2.841 2.413 1.00 0.00 C ATOM 224 C TYR A 12 -0.150 -2.385 3.845 1.00 0.00 C ATOM 225 O TYR A 12 -0.011 -3.209 4.749 1.00 0.00 O ATOM 226 CB TYR A 12 0.553 -3.947 2.016 1.00 0.00 C ATOM 227 CG TYR A 12 0.359 -5.238 2.779 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.602 -6.162 2.390 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.141 -5.535 3.890 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.779 -7.345 3.085 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.971 -6.712 4.590 1.00 0.00 C ATOM 232 CZ TYR A 12 0.009 -7.614 4.184 1.00 0.00 C ATOM 233 OH TYR A 12 -0.163 -8.789 4.878 1.00 0.00 O ATOM 0 H TYR A 12 -1.245 -1.417 1.106 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.443 -3.237 2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.449 -4.147 0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.571 -3.591 2.176 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.222 -5.954 1.530 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.895 -4.832 4.211 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.530 -8.054 2.769 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.587 -6.926 5.451 1.00 0.00 H new ATOM 0 HH TYR A 12 0.472 -8.824 5.624 1.00 0.00 H new ATOM 243 N TYR A 13 -0.075 -1.070 4.049 1.00 0.00 N ATOM 244 CA TYR A 13 0.180 -0.515 5.373 1.00 0.00 C ATOM 245 C TYR A 13 -1.067 -0.627 6.245 1.00 0.00 C ATOM 246 O TYR A 13 -1.011 -1.099 7.381 1.00 0.00 O ATOM 247 CB TYR A 13 0.625 0.954 5.260 1.00 0.00 C ATOM 248 CG TYR A 13 -0.505 1.957 5.405 1.00 0.00 C ATOM 249 CD1 TYR A 13 -0.993 2.294 6.661 1.00 0.00 C ATOM 250 CD2 TYR A 13 -1.090 2.551 4.292 1.00 0.00 C ATOM 251 CE1 TYR A 13 -2.030 3.195 6.807 1.00 0.00 C ATOM 252 CE2 TYR A 13 -2.128 3.452 4.431 1.00 0.00 C ATOM 253 CZ TYR A 13 -2.595 3.770 5.690 1.00 0.00 C ATOM 254 OH TYR A 13 -3.629 4.664 5.833 1.00 0.00 O ATOM 0 H TYR A 13 -0.187 -0.372 3.314 1.00 0.00 H new ATOM 0 HA TYR A 13 0.982 -1.086 5.841 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.375 1.155 6.025 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.107 1.103 4.294 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.554 1.844 7.539 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.728 2.304 3.305 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.396 3.447 7.791 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.572 3.906 3.558 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.626 5.291 5.080 1.00 0.00 H new ATOM 264 N ARG A 14 -2.192 -0.180 5.696 1.00 0.00 N ATOM 265 CA ARG A 14 -3.463 -0.209 6.398 1.00 0.00 C ATOM 266 C ARG A 14 -3.967 -1.642 6.550 1.00 0.00 C ATOM 267 O ARG A 14 -4.819 -1.925 7.392 1.00 0.00 O ATOM 268 CB ARG A 14 -4.484 0.647 5.639 1.00 0.00 C ATOM 269 CG ARG A 14 -5.908 0.537 6.159 1.00 0.00 C ATOM 270 CD ARG A 14 -6.667 -0.619 5.513 1.00 0.00 C ATOM 271 NE ARG A 14 -6.419 -0.723 4.074 1.00 0.00 N ATOM 272 CZ ARG A 14 -7.358 -0.577 3.139 1.00 0.00 C ATOM 273 NH1 ARG A 14 -8.614 -0.303 3.474 1.00 0.00 N ATOM 274 NH2 ARG A 14 -7.037 -0.708 1.859 1.00 0.00 N ATOM 0 H ARG A 14 -2.245 0.211 4.755 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.325 0.201 7.398 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.172 1.690 5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.471 0.359 4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.889 0.399 7.240 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.437 1.470 5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.378 -1.553 5.996 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.735 -0.488 5.685 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.466 -0.920 3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.869 -0.202 4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.323 -0.194 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.075 -0.920 1.593 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.752 -0.597 1.140 1.00 0.00 H new ATOM 288 N ARG A 15 -3.431 -2.545 5.735 1.00 0.00 N ATOM 289 CA ARG A 15 -3.819 -3.947 5.786 1.00 0.00 C ATOM 290 C ARG A 15 -3.288 -4.603 7.058 1.00 0.00 C ATOM 291 O ARG A 15 -4.055 -5.133 7.861 1.00 0.00 O ATOM 292 CB ARG A 15 -3.287 -4.683 4.552 1.00 0.00 C ATOM 293 CG ARG A 15 -4.208 -4.608 3.345 1.00 0.00 C ATOM 294 CD ARG A 15 -4.665 -3.184 3.069 1.00 0.00 C ATOM 295 NE ARG A 15 -5.034 -2.990 1.668 1.00 0.00 N ATOM 296 CZ ARG A 15 -6.118 -3.521 1.107 1.00 0.00 C ATOM 297 NH1 ARG A 15 -6.946 -4.272 1.825 1.00 0.00 N ATOM 298 NH2 ARG A 15 -6.378 -3.300 -0.175 1.00 0.00 N ATOM 0 H ARG A 15 -2.726 -2.329 5.031 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.907 -4.007 5.794 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.317 -4.266 4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.124 -5.730 4.808 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.691 -5.000 2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.078 -5.243 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.518 -2.947 3.705 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.868 -2.489 3.334 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.425 -2.414 1.086 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.753 -4.444 2.812 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.775 -4.676 1.390 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.747 -2.723 -0.731 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.209 -3.707 -0.604 1.00 0.00 H new ATOM 312 N TYR A 16 -1.968 -4.559 7.228 1.00 0.00 N ATOM 313 CA TYR A 16 -1.313 -5.144 8.398 1.00 0.00 C ATOM 314 C TYR A 16 -1.888 -6.518 8.734 1.00 0.00 C ATOM 315 O TYR A 16 -2.054 -6.867 9.902 1.00 0.00 O ATOM 316 CB TYR A 16 -1.430 -4.204 9.606 1.00 0.00 C ATOM 317 CG TYR A 16 -2.846 -3.987 10.091 1.00 0.00 C ATOM 318 CD1 TYR A 16 -3.623 -2.960 9.576 1.00 0.00 C ATOM 319 CD2 TYR A 16 -3.404 -4.805 11.068 1.00 0.00 C ATOM 320 CE1 TYR A 16 -4.916 -2.752 10.016 1.00 0.00 C ATOM 321 CE2 TYR A 16 -4.697 -4.603 11.514 1.00 0.00 C ATOM 322 CZ TYR A 16 -5.448 -3.575 10.985 1.00 0.00 C ATOM 323 OH TYR A 16 -6.736 -3.369 11.426 1.00 0.00 O ATOM 0 H TYR A 16 -1.327 -4.122 6.566 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.259 -5.276 8.155 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.836 -4.609 10.425 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.996 -3.239 9.344 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.210 -2.311 8.818 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.818 -5.611 11.485 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.507 -1.948 9.603 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.116 -5.247 12.273 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.958 -4.036 12.109 1.00 0.00 H new