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 Set 1.1: A 1 LYS N :NH3+ 166:sc= 0.991 (180deg=-1.73!) USER MOD Set 1.2: A 1 LYS NZ :NH3+ -145:sc= 0.752 (180deg=0) USER MOD Set 1.3: A 13 TYR OH : rot -27:sc= -0.605 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -140:sc= 1.13 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 -4.716 -0.186 -5.045 1.00 0.00 N ATOM 2 CA LYS A 1 -4.967 1.257 -5.294 1.00 0.00 C ATOM 3 C LYS A 1 -5.269 2.004 -3.997 1.00 0.00 C ATOM 4 O LYS A 1 -6.051 2.955 -3.993 1.00 0.00 O ATOM 5 CB LYS A 1 -6.140 1.404 -6.277 1.00 0.00 C ATOM 6 CG LYS A 1 -7.113 0.234 -6.276 1.00 0.00 C ATOM 7 CD LYS A 1 -6.826 -0.731 -7.416 1.00 0.00 C ATOM 8 CE LYS A 1 -7.002 -2.177 -6.983 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.694 -2.846 -6.730 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.750 -0.705 -5.946 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.778 -0.305 -4.611 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.444 -0.559 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.067 1.696 -5.723 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.687 2.316 -6.037 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.741 1.528 -7.284 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.047 -0.295 -5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.133 0.608 -6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.493 -0.517 -8.251 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.808 -0.579 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.609 -2.214 -6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.546 -2.723 -7.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.753 -3.844 -7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.949 -2.371 -7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.466 -2.790 -5.717 1.00 0.00 H new ATOM 25 N TRP A 2 -4.642 1.565 -2.900 1.00 0.00 N ATOM 26 CA TRP A 2 -4.815 2.162 -1.600 1.00 0.00 C ATOM 27 C TRP A 2 -4.933 3.680 -1.719 1.00 0.00 C ATOM 28 O TRP A 2 -3.971 4.435 -1.816 1.00 0.00 O ATOM 29 CB TRP A 2 -3.695 1.718 -0.671 1.00 0.00 C ATOM 30 CG TRP A 2 -4.063 1.767 0.777 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.302 0.725 1.634 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.208 2.944 1.544 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.567 1.208 2.896 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.514 2.564 2.863 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.101 4.283 1.238 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.711 3.491 3.875 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.304 5.197 2.225 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.604 4.804 3.539 1.00 0.00 C ATOM 0 H TRP A 2 -3.996 0.776 -2.905 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.749 1.817 -1.157 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.403 0.700 -0.929 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.824 2.352 -0.837 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.285 -0.320 1.360 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.770 0.641 3.719 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.861 4.601 0.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.939 3.184 4.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.233 6.249 1.992 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.753 5.559 4.297 1.00 0.00 H new ATOM 49 N TYR A 3 -6.179 4.028 -1.747 1.00 0.00 N ATOM 50 CA TYR A 3 -6.732 5.386 -1.887 1.00 0.00 C ATOM 51 C TYR A 3 -5.907 6.504 -1.213 1.00 0.00 C ATOM 52 O TYR A 3 -4.758 6.740 -1.577 1.00 0.00 O ATOM 53 CB TYR A 3 -8.162 5.343 -1.314 1.00 0.00 C ATOM 54 CG TYR A 3 -8.260 4.377 -0.153 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.158 4.165 0.663 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.409 3.640 0.090 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.188 3.253 1.687 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.452 2.714 1.117 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.336 2.521 1.911 1.00 0.00 C ATOM 60 OH TYR A 3 -8.376 1.601 2.933 1.00 0.00 O ATOM 0 H TYR A 3 -6.918 3.330 -1.668 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.711 5.650 -2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.455 6.340 -0.986 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.861 5.047 -2.096 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.255 4.731 0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.281 3.791 -0.530 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.320 3.109 2.313 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.352 2.145 1.298 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.258 1.174 2.954 1.00 0.00 H new ATOM 70 N PHE A 4 -6.556 7.221 -0.278 1.00 0.00 N ATOM 71 CA PHE A 4 -5.982 8.373 0.434 1.00 0.00 C ATOM 72 C PHE A 4 -4.460 8.372 0.532 1.00 0.00 C ATOM 73 O PHE A 4 -3.899 8.134 1.599 1.00 0.00 O ATOM 74 CB PHE A 4 -6.576 8.516 1.841 1.00 0.00 C ATOM 75 CG PHE A 4 -7.406 7.351 2.310 1.00 0.00 C ATOM 76 CD1 PHE A 4 -8.712 7.175 1.884 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.858 6.427 3.171 1.00 0.00 C ATOM 78 CE1 PHE A 4 -9.455 6.093 2.320 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.587 5.336 3.612 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.892 5.171 3.185 1.00 0.00 C ATOM 0 H PHE A 4 -7.512 7.010 0.008 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.255 9.229 -0.183 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.761 8.668 2.548 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.193 9.414 1.868 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -9.154 7.889 1.205 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.840 6.556 3.509 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.474 5.968 1.986 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.140 4.619 4.285 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.470 4.325 3.526 1.00 0.00 H new ATOM 90 N ARG A 5 -3.810 8.701 -0.577 1.00 0.00 N ATOM 91 CA ARG A 5 -2.355 8.800 -0.645 1.00 0.00 C ATOM 92 C ARG A 5 -1.858 8.436 -2.037 1.00 0.00 C ATOM 93 O ARG A 5 -1.137 9.201 -2.677 1.00 0.00 O ATOM 94 CB ARG A 5 -1.647 7.911 0.386 1.00 0.00 C ATOM 95 CG ARG A 5 -2.143 6.474 0.439 1.00 0.00 C ATOM 96 CD ARG A 5 -1.120 5.504 -0.136 1.00 0.00 C ATOM 97 NE ARG A 5 -1.650 4.753 -1.270 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.112 3.631 -1.734 1.00 0.00 C ATOM 99 NH1 ARG A 5 -0.055 3.099 -1.143 1.00 0.00 N ATOM 100 NH2 ARG A 5 -1.649 3.028 -2.787 1.00 0.00 N ATOM 0 H ARG A 5 -4.278 8.908 -1.459 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.111 9.837 -0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.579 7.904 0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.766 8.358 1.373 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.362 6.202 1.472 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.077 6.390 -0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.234 6.056 -0.450 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.803 4.809 0.642 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.484 5.112 -1.734 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.353 3.551 -0.325 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.352 2.237 -1.506 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.473 3.426 -3.238 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.238 2.166 -3.146 1.00 0.00 H new ATOM 114 N VAL A 6 -2.255 7.250 -2.481 1.00 0.00 N ATOM 115 CA VAL A 6 -1.877 6.719 -3.789 1.00 0.00 C ATOM 116 C VAL A 6 -0.441 7.091 -4.165 1.00 0.00 C ATOM 117 O VAL A 6 -0.204 7.885 -5.075 1.00 0.00 O ATOM 118 CB VAL A 6 -2.861 7.181 -4.890 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.158 8.666 -4.761 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.333 6.847 -6.280 1.00 0.00 C ATOM 0 H VAL A 6 -2.852 6.624 -1.942 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.929 5.633 -3.714 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.795 6.636 -4.753 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.852 8.968 -5.546 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.604 8.865 -3.786 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.232 9.232 -4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.047 7.184 -7.031 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.378 7.348 -6.436 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.196 5.769 -6.368 1.00 0.00 H new ATOM 130 N TYR A 7 0.513 6.502 -3.451 1.00 0.00 N ATOM 131 CA TYR A 7 1.928 6.753 -3.702 1.00 0.00 C ATOM 132 C TYR A 7 2.692 5.450 -3.933 1.00 0.00 C ATOM 133 O TYR A 7 3.835 5.469 -4.389 1.00 0.00 O ATOM 134 CB TYR A 7 2.555 7.516 -2.530 1.00 0.00 C ATOM 135 CG TYR A 7 2.353 6.859 -1.178 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.788 5.561 -0.931 1.00 0.00 C ATOM 137 CD2 TYR A 7 1.729 7.546 -0.147 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.602 4.969 0.305 1.00 0.00 C ATOM 139 CE2 TYR A 7 1.541 6.962 1.092 1.00 0.00 C ATOM 140 CZ TYR A 7 1.977 5.673 1.313 1.00 0.00 C ATOM 141 OH TYR A 7 1.791 5.089 2.543 1.00 0.00 O ATOM 0 H TYR A 7 0.331 5.846 -2.692 1.00 0.00 H new ATOM 0 HA TYR A 7 1.998 7.359 -4.605 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.624 7.624 -2.712 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.134 8.521 -2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.279 5.007 -1.717 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.384 8.555 -0.315 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.945 3.960 0.480 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.055 7.513 1.883 1.00 0.00 H new ATOM 0 HH TYR A 7 1.337 5.720 3.139 1.00 0.00 H new ATOM 151 N TYR A 8 2.066 4.318 -3.607 1.00 0.00 N ATOM 152 CA TYR A 8 2.711 3.021 -3.773 1.00 0.00 C ATOM 153 C TYR A 8 2.009 2.181 -4.850 1.00 0.00 C ATOM 154 O TYR A 8 2.474 2.113 -5.987 1.00 0.00 O ATOM 155 CB TYR A 8 2.782 2.292 -2.407 1.00 0.00 C ATOM 156 CG TYR A 8 2.435 0.811 -2.427 1.00 0.00 C ATOM 157 CD1 TYR A 8 2.852 -0.002 -3.473 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.679 0.226 -1.410 1.00 0.00 C ATOM 159 CE1 TYR A 8 2.537 -1.338 -3.509 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.369 -1.112 -1.443 1.00 0.00 C ATOM 161 CZ TYR A 8 1.800 -1.894 -2.491 1.00 0.00 C ATOM 162 OH TYR A 8 1.484 -3.233 -2.526 1.00 0.00 O ATOM 0 H TYR A 8 1.119 4.276 -3.229 1.00 0.00 H new ATOM 0 HA TYR A 8 3.731 3.174 -4.124 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.791 2.404 -2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.108 2.794 -1.713 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.436 0.425 -4.275 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.333 0.833 -0.586 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.868 -1.950 -4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.787 -1.551 -0.646 1.00 0.00 H new ATOM 0 HH TYR A 8 0.566 -3.361 -2.207 1.00 0.00 H new ATOM 172 N ARG A 9 0.908 1.526 -4.486 1.00 0.00 N ATOM 173 CA ARG A 9 0.178 0.678 -5.422 1.00 0.00 C ATOM 174 C ARG A 9 -1.013 0.016 -4.743 1.00 0.00 C ATOM 175 O ARG A 9 -2.088 -0.105 -5.329 1.00 0.00 O ATOM 176 CB ARG A 9 1.102 -0.384 -6.028 1.00 0.00 C ATOM 177 CG ARG A 9 1.343 -0.194 -7.514 1.00 0.00 C ATOM 178 CD ARG A 9 2.828 -0.152 -7.842 1.00 0.00 C ATOM 179 NE ARG A 9 3.193 -1.151 -8.843 1.00 0.00 N ATOM 180 CZ ARG A 9 4.310 -1.100 -9.567 1.00 0.00 C ATOM 181 NH1 ARG A 9 5.169 -0.102 -9.404 1.00 0.00 N ATOM 182 NH2 ARG A 9 4.568 -2.050 -10.455 1.00 0.00 N ATOM 0 H ARG A 9 0.504 1.567 -3.551 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.195 1.313 -6.226 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.059 -0.363 -5.506 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.669 -1.370 -5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.871 -1.007 -8.066 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.871 0.731 -7.844 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.091 0.841 -8.207 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.405 -0.321 -6.933 1.00 0.00 H new ATOM 0 HE ARG A 9 2.556 -1.933 -8.997 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.976 0.631 -8.722 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.023 -0.068 -9.961 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.911 -2.820 -10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.423 -2.011 -11.009 1.00 0.00 H new ATOM 196 N GLY A 10 -0.815 -0.395 -3.501 1.00 0.00 N ATOM 197 CA GLY A 10 -1.882 -1.023 -2.753 1.00 0.00 C ATOM 198 C GLY A 10 -1.399 -1.783 -1.539 1.00 0.00 C ATOM 199 O GLY A 10 -1.101 -2.976 -1.611 1.00 0.00 O ATOM 0 H GLY A 10 0.067 -0.305 -2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.591 -0.259 -2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.422 -1.706 -3.409 1.00 0.00 H new ATOM 203 N ILE A 11 -1.331 -1.073 -0.419 1.00 0.00 N ATOM 204 CA ILE A 11 -0.896 -1.629 0.860 1.00 0.00 C ATOM 205 C ILE A 11 -1.416 -3.056 1.067 1.00 0.00 C ATOM 206 O ILE A 11 -0.695 -4.030 0.849 1.00 0.00 O ATOM 207 CB ILE A 11 -1.403 -0.728 1.996 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.595 0.563 2.074 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.398 -1.450 3.339 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.357 1.749 1.533 1.00 0.00 C ATOM 0 H ILE A 11 -1.579 -0.085 -0.371 1.00 0.00 H new ATOM 0 HA ILE A 11 0.193 -1.670 0.861 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.437 -0.472 1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.318 0.754 3.111 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.332 0.443 1.514 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.764 -0.777 4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.045 -2.326 3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.382 -1.764 3.580 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.740 2.644 1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.611 1.572 0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.271 1.888 2.110 1.00 0.00 H new ATOM 222 N TYR A 12 -2.667 -3.157 1.501 1.00 0.00 N ATOM 223 CA TYR A 12 -3.306 -4.441 1.760 1.00 0.00 C ATOM 224 C TYR A 12 -4.714 -4.211 2.298 1.00 0.00 C ATOM 225 O TYR A 12 -5.194 -4.944 3.165 1.00 0.00 O ATOM 226 CB TYR A 12 -2.480 -5.251 2.764 1.00 0.00 C ATOM 227 CG TYR A 12 -2.021 -6.595 2.243 1.00 0.00 C ATOM 228 CD1 TYR A 12 -1.610 -6.751 0.925 1.00 0.00 C ATOM 229 CD2 TYR A 12 -1.997 -7.707 3.074 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.186 -7.978 0.451 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.576 -8.936 2.609 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.172 -9.067 1.296 1.00 0.00 C ATOM 233 OH TYR A 12 -0.751 -10.292 0.827 1.00 0.00 O ATOM 0 H TYR A 12 -3.266 -2.352 1.683 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.367 -5.005 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.606 -4.668 3.054 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.073 -5.406 3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.622 -5.900 0.260 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.313 -7.608 4.102 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.867 -8.083 -0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.563 -9.791 3.269 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.801 -10.953 1.549 1.00 0.00 H new ATOM 243 N TYR A 13 -5.360 -3.169 1.782 1.00 0.00 N ATOM 244 CA TYR A 13 -6.705 -2.802 2.201 1.00 0.00 C ATOM 245 C TYR A 13 -7.681 -3.965 2.047 1.00 0.00 C ATOM 246 O TYR A 13 -8.533 -4.184 2.908 1.00 0.00 O ATOM 247 CB TYR A 13 -7.187 -1.600 1.385 1.00 0.00 C ATOM 248 CG TYR A 13 -6.971 -1.765 -0.103 1.00 0.00 C ATOM 249 CD1 TYR A 13 -7.889 -2.463 -0.877 1.00 0.00 C ATOM 250 CD2 TYR A 13 -5.851 -1.229 -0.734 1.00 0.00 C ATOM 251 CE1 TYR A 13 -7.700 -2.625 -2.235 1.00 0.00 C ATOM 252 CE2 TYR A 13 -5.658 -1.388 -2.091 1.00 0.00 C ATOM 253 CZ TYR A 13 -6.584 -2.085 -2.838 1.00 0.00 C ATOM 254 OH TYR A 13 -6.391 -2.246 -4.192 1.00 0.00 O ATOM 0 H TYR A 13 -4.966 -2.559 1.065 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.670 -2.539 3.258 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.248 -1.441 1.576 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.665 -0.706 1.724 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.765 -2.886 -0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.124 -0.681 -0.153 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.423 -3.172 -2.822 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.784 -0.968 -2.567 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.835 -3.067 -4.490 1.00 0.00 H new ATOM 264 N ARG A 14 -7.563 -4.701 0.947 1.00 0.00 N ATOM 265 CA ARG A 14 -8.451 -5.831 0.693 1.00 0.00 C ATOM 266 C ARG A 14 -7.703 -7.163 0.722 1.00 0.00 C ATOM 267 O ARG A 14 -8.219 -8.182 0.261 1.00 0.00 O ATOM 268 CB ARG A 14 -9.156 -5.657 -0.654 1.00 0.00 C ATOM 269 CG ARG A 14 -10.629 -5.300 -0.529 1.00 0.00 C ATOM 270 CD ARG A 14 -11.374 -6.298 0.344 1.00 0.00 C ATOM 271 NE ARG A 14 -11.926 -5.671 1.544 1.00 0.00 N ATOM 272 CZ ARG A 14 -12.955 -4.828 1.533 1.00 0.00 C ATOM 273 NH1 ARG A 14 -13.548 -4.509 0.388 1.00 0.00 N ATOM 274 NH2 ARG A 14 -13.395 -4.303 2.668 1.00 0.00 N ATOM 0 H ARG A 14 -6.866 -4.537 0.221 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.192 -5.850 1.492 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.649 -4.877 -1.222 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.062 -6.580 -1.226 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.727 -4.301 -0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.083 -5.272 -1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -12.181 -6.752 -0.232 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.698 -7.102 0.634 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.497 -5.893 2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.215 -4.911 -0.488 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.337 -3.862 0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.944 -4.545 3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -14.184 -3.657 2.659 1.00 0.00 H new ATOM 288 N ARG A 15 -6.494 -7.159 1.272 1.00 0.00 N ATOM 289 CA ARG A 15 -5.696 -8.378 1.366 1.00 0.00 C ATOM 290 C ARG A 15 -5.285 -8.634 2.810 1.00 0.00 C ATOM 291 O ARG A 15 -4.253 -9.249 3.074 1.00 0.00 O ATOM 292 CB ARG A 15 -4.449 -8.289 0.477 1.00 0.00 C ATOM 293 CG ARG A 15 -4.468 -7.132 -0.512 1.00 0.00 C ATOM 294 CD ARG A 15 -5.443 -7.386 -1.650 1.00 0.00 C ATOM 295 NE ARG A 15 -4.893 -6.977 -2.941 1.00 0.00 N ATOM 296 CZ ARG A 15 -4.606 -5.717 -3.260 1.00 0.00 C ATOM 297 NH1 ARG A 15 -4.814 -4.740 -2.385 1.00 0.00 N ATOM 298 NH2 ARG A 15 -4.110 -5.433 -4.455 1.00 0.00 N ATOM 0 H ARG A 15 -6.045 -6.329 1.659 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.310 -9.208 1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.569 -8.194 1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.343 -9.223 -0.075 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.744 -6.214 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.467 -6.981 -0.916 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.695 -8.446 -1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.370 -6.844 -1.462 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.719 -7.700 -3.639 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.195 -4.953 -1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.592 -3.776 -2.635 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.948 -6.180 -5.131 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.890 -4.467 -4.700 1.00 0.00 H new ATOM 312 N TYR A 16 -6.100 -8.150 3.742 1.00 0.00 N ATOM 313 CA TYR A 16 -5.829 -8.312 5.164 1.00 0.00 C ATOM 314 C TYR A 16 -5.532 -9.769 5.514 1.00 0.00 C ATOM 315 O TYR A 16 -5.686 -10.663 4.681 1.00 0.00 O ATOM 316 CB TYR A 16 -7.019 -7.797 5.982 1.00 0.00 C ATOM 317 CG TYR A 16 -8.190 -8.754 6.035 1.00 0.00 C ATOM 318 CD1 TYR A 16 -8.712 -9.308 4.872 1.00 0.00 C ATOM 319 CD2 TYR A 16 -8.774 -9.102 7.246 1.00 0.00 C ATOM 320 CE1 TYR A 16 -9.781 -10.183 4.915 1.00 0.00 C ATOM 321 CE2 TYR A 16 -9.843 -9.975 7.298 1.00 0.00 C ATOM 322 CZ TYR A 16 -10.342 -10.514 6.131 1.00 0.00 C ATOM 323 OH TYR A 16 -11.407 -11.384 6.179 1.00 0.00 O ATOM 0 H TYR A 16 -6.958 -7.639 3.535 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.943 -7.727 5.410 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.685 -7.591 6.999 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.355 -6.851 5.559 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.275 -9.050 3.919 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.386 -8.683 8.163 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.175 -10.605 4.002 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.286 -10.234 8.248 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.683 -11.512 7.111 1.00 0.00 H new