USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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+ -170:sc= -5.68! (180deg=-6.67!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 51:sc=0.000708 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 159:sc= -3.53! USER MOD Single : A 12 TYR OH : rot -167:sc= 0.223 USER MOD Single : A 13 TYR OH : rot 180:sc=-0.000776 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.257 1.583 -3.409 1.00 0.00 N ATOM 2 CA LYS A 1 -3.116 1.867 -4.588 1.00 0.00 C ATOM 3 C LYS A 1 -4.600 1.770 -4.237 1.00 0.00 C ATOM 4 O LYS A 1 -5.432 1.543 -5.116 1.00 0.00 O ATOM 5 CB LYS A 1 -2.778 0.863 -5.693 1.00 0.00 C ATOM 6 CG LYS A 1 -3.264 1.286 -7.070 1.00 0.00 C ATOM 7 CD LYS A 1 -3.052 0.184 -8.096 1.00 0.00 C ATOM 8 CE LYS A 1 -3.052 0.735 -9.514 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.676 1.053 -9.988 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.270 1.821 -3.633 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.576 2.155 -2.601 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.323 0.574 -3.166 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.923 2.886 -4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.698 0.722 -5.726 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.218 -0.102 -5.442 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.323 1.541 -7.021 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.734 2.185 -7.384 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.105 -0.320 -7.900 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.838 -0.564 -7.995 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.508 0.008 -10.186 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.666 1.635 -9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.720 1.426 -10.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.249 1.766 -9.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.096 0.190 -9.975 1.00 0.00 H new ATOM 25 N TRP A 2 -4.938 1.918 -2.953 1.00 0.00 N ATOM 26 CA TRP A 2 -6.336 1.812 -2.540 1.00 0.00 C ATOM 27 C TRP A 2 -6.942 3.085 -1.927 1.00 0.00 C ATOM 28 O TRP A 2 -7.981 2.986 -1.280 1.00 0.00 O ATOM 29 CB TRP A 2 -6.560 0.601 -1.617 1.00 0.00 C ATOM 30 CG TRP A 2 -5.889 0.621 -0.261 1.00 0.00 C ATOM 31 CD1 TRP A 2 -6.044 -0.326 0.713 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.975 1.589 0.282 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.282 -0.013 1.812 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.622 1.146 1.577 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.413 2.774 -0.180 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.740 1.843 2.395 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.545 3.460 0.634 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.212 2.997 1.907 1.00 0.00 C ATOM 0 H TRP A 2 -4.278 2.107 -2.198 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.879 1.664 -3.473 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.633 0.492 -1.459 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.224 -0.291 -2.145 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.677 -1.197 0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.223 -0.565 2.668 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.655 3.149 -1.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.484 1.482 3.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.109 4.382 0.279 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.523 3.565 2.515 1.00 0.00 H new ATOM 49 N TYR A 3 -6.334 4.271 -2.191 1.00 0.00 N ATOM 50 CA TYR A 3 -6.832 5.587 -1.731 1.00 0.00 C ATOM 51 C TYR A 3 -5.820 6.435 -0.927 1.00 0.00 C ATOM 52 O TYR A 3 -4.623 6.398 -1.190 1.00 0.00 O ATOM 53 CB TYR A 3 -8.137 5.414 -0.990 1.00 0.00 C ATOM 54 CG TYR A 3 -8.016 4.795 0.388 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.878 4.097 0.749 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.055 4.868 1.305 1.00 0.00 C ATOM 57 CE1 TYR A 3 -6.762 3.487 1.972 1.00 0.00 C ATOM 58 CE2 TYR A 3 -8.949 4.268 2.547 1.00 0.00 C ATOM 59 CZ TYR A 3 -7.799 3.576 2.876 1.00 0.00 C ATOM 60 OH TYR A 3 -7.692 2.969 4.106 1.00 0.00 O ATOM 0 H TYR A 3 -5.474 4.337 -2.736 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.996 6.174 -2.634 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.614 6.389 -0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.800 4.794 -1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.058 4.030 0.049 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.958 5.400 1.046 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.865 2.941 2.225 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.761 4.340 3.256 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.847 3.231 4.528 1.00 0.00 H new ATOM 70 N PHE A 4 -6.351 7.273 -0.016 1.00 0.00 N ATOM 71 CA PHE A 4 -5.570 8.240 0.785 1.00 0.00 C ATOM 72 C PHE A 4 -4.059 8.068 0.774 1.00 0.00 C ATOM 73 O PHE A 4 -3.461 7.608 1.745 1.00 0.00 O ATOM 74 CB PHE A 4 -6.063 8.344 2.228 1.00 0.00 C ATOM 75 CG PHE A 4 -5.617 7.253 3.172 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.352 5.967 2.729 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.470 7.531 4.524 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.951 4.979 3.621 1.00 0.00 C ATOM 79 CE2 PHE A 4 -5.072 6.553 5.413 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.814 5.275 4.962 1.00 0.00 C ATOM 0 H PHE A 4 -7.350 7.299 0.189 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.761 9.174 0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.734 9.301 2.633 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.153 8.360 2.216 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.458 5.730 1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.670 8.529 4.886 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.747 3.980 3.265 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.963 6.788 6.461 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.506 4.508 5.657 1.00 0.00 H new ATOM 90 N ARG A 5 -3.445 8.538 -0.306 1.00 0.00 N ATOM 91 CA ARG A 5 -1.994 8.541 -0.450 1.00 0.00 C ATOM 92 C ARG A 5 -1.576 8.552 -1.914 1.00 0.00 C ATOM 93 O ARG A 5 -0.745 9.363 -2.324 1.00 0.00 O ATOM 94 CB ARG A 5 -1.301 7.364 0.251 1.00 0.00 C ATOM 95 CG ARG A 5 -2.013 6.030 0.135 1.00 0.00 C ATOM 96 CD ARG A 5 -1.591 5.253 -1.106 1.00 0.00 C ATOM 97 NE ARG A 5 -2.709 5.074 -2.028 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.571 4.707 -3.295 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.401 4.270 -3.738 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.612 4.763 -4.116 1.00 0.00 N ATOM 0 H ARG A 5 -3.940 8.928 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.669 9.459 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.297 7.258 -0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.189 7.607 1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.806 5.432 1.023 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.090 6.197 0.107 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.782 5.782 -1.611 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.200 4.279 -0.812 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.652 5.241 -1.677 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.604 4.215 -3.104 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.298 3.988 -4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.516 5.088 -3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.508 4.481 -5.091 1.00 0.00 H new ATOM 114 N VAL A 6 -2.138 7.625 -2.685 1.00 0.00 N ATOM 115 CA VAL A 6 -1.815 7.478 -4.107 1.00 0.00 C ATOM 116 C VAL A 6 -0.341 7.803 -4.351 1.00 0.00 C ATOM 117 O VAL A 6 0.020 8.800 -4.977 1.00 0.00 O ATOM 118 CB VAL A 6 -2.749 8.312 -5.016 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.229 9.565 -4.304 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.078 8.633 -6.344 1.00 0.00 C ATOM 0 H VAL A 6 -2.828 6.955 -2.346 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.986 6.437 -4.380 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.631 7.711 -5.238 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.883 10.132 -4.966 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.777 9.285 -3.405 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.371 10.179 -4.030 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.757 9.220 -6.962 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.167 9.204 -6.163 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.828 7.705 -6.859 1.00 0.00 H new ATOM 130 N TYR A 7 0.496 6.939 -3.800 1.00 0.00 N ATOM 131 CA TYR A 7 1.941 7.068 -3.883 1.00 0.00 C ATOM 132 C TYR A 7 2.611 5.697 -3.861 1.00 0.00 C ATOM 133 O TYR A 7 3.818 5.589 -3.637 1.00 0.00 O ATOM 134 CB TYR A 7 2.426 7.880 -2.679 1.00 0.00 C ATOM 135 CG TYR A 7 2.174 7.216 -1.325 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.501 5.997 -1.215 1.00 0.00 C ATOM 137 CD2 TYR A 7 2.615 7.816 -0.151 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.277 5.403 0.013 1.00 0.00 C ATOM 139 CE2 TYR A 7 2.396 7.227 1.083 1.00 0.00 C ATOM 140 CZ TYR A 7 1.727 6.022 1.159 1.00 0.00 C ATOM 141 OH TYR A 7 1.509 5.436 2.384 1.00 0.00 O ATOM 0 H TYR A 7 0.187 6.120 -3.277 1.00 0.00 H new ATOM 0 HA TYR A 7 2.201 7.565 -4.817 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.495 8.063 -2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.934 8.852 -2.690 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.147 5.507 -2.110 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.138 8.759 -0.202 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.753 4.461 0.074 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.748 7.709 1.983 1.00 0.00 H new ATOM 0 HH TYR A 7 1.890 6.000 3.089 1.00 0.00 H new ATOM 151 N TYR A 8 1.810 4.645 -4.019 1.00 0.00 N ATOM 152 CA TYR A 8 2.317 3.289 -3.933 1.00 0.00 C ATOM 153 C TYR A 8 1.284 2.283 -4.447 1.00 0.00 C ATOM 154 O TYR A 8 0.201 2.671 -4.885 1.00 0.00 O ATOM 155 CB TYR A 8 2.627 3.062 -2.464 1.00 0.00 C ATOM 156 CG TYR A 8 2.832 1.631 -2.033 1.00 0.00 C ATOM 157 CD1 TYR A 8 4.018 0.962 -2.304 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.850 0.958 -1.323 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.215 -0.333 -1.884 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.049 -0.327 -0.887 1.00 0.00 C ATOM 161 CZ TYR A 8 3.231 -0.971 -1.169 1.00 0.00 C ATOM 162 OH TYR A 8 3.439 -2.253 -0.711 1.00 0.00 O ATOM 0 H TYR A 8 0.810 4.712 -4.207 1.00 0.00 H new ATOM 0 HA TYR A 8 3.204 3.150 -4.552 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.526 3.626 -2.214 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.812 3.483 -1.874 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.799 1.467 -2.854 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.914 1.453 -1.110 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.138 -0.845 -2.115 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.279 -0.832 -0.323 1.00 0.00 H new ATOM 0 HH TYR A 8 2.828 -2.438 0.033 1.00 0.00 H new ATOM 172 N ARG A 9 1.623 0.994 -4.420 1.00 0.00 N ATOM 173 CA ARG A 9 0.707 -0.030 -4.910 1.00 0.00 C ATOM 174 C ARG A 9 0.893 -1.378 -4.229 1.00 0.00 C ATOM 175 O ARG A 9 -0.032 -2.190 -4.185 1.00 0.00 O ATOM 176 CB ARG A 9 0.924 -0.207 -6.405 1.00 0.00 C ATOM 177 CG ARG A 9 2.375 -0.535 -6.737 1.00 0.00 C ATOM 178 CD ARG A 9 2.487 -1.784 -7.596 1.00 0.00 C ATOM 179 NE ARG A 9 3.455 -1.617 -8.678 1.00 0.00 N ATOM 180 CZ ARG A 9 4.007 -2.631 -9.342 1.00 0.00 C ATOM 181 NH1 ARG A 9 3.690 -3.884 -9.038 1.00 0.00 N ATOM 182 NH2 ARG A 9 4.878 -2.390 -10.311 1.00 0.00 N ATOM 0 H ARG A 9 2.513 0.640 -4.069 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.304 0.310 -4.684 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.279 -1.005 -6.773 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.631 0.705 -6.924 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.828 0.308 -7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.936 -0.677 -5.814 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.782 -2.628 -6.972 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.510 -2.024 -8.017 1.00 0.00 H new ATOM 0 HE ARG A 9 3.724 -0.668 -8.940 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.020 -4.074 -8.292 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.116 -4.656 -9.550 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.125 -1.429 -10.547 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.302 -3.165 -10.820 1.00 0.00 H new ATOM 196 N GLY A 10 2.083 -1.627 -3.723 1.00 0.00 N ATOM 197 CA GLY A 10 2.367 -2.892 -3.082 1.00 0.00 C ATOM 198 C GLY A 10 1.375 -3.290 -1.988 1.00 0.00 C ATOM 199 O GLY A 10 1.487 -4.386 -1.437 1.00 0.00 O ATOM 0 H GLY A 10 2.865 -0.973 -3.743 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.382 -3.674 -3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.366 -2.848 -2.649 1.00 0.00 H new ATOM 203 N ILE A 11 0.409 -2.422 -1.656 1.00 0.00 N ATOM 204 CA ILE A 11 -0.570 -2.741 -0.612 1.00 0.00 C ATOM 205 C ILE A 11 -1.122 -4.145 -0.812 1.00 0.00 C ATOM 206 O ILE A 11 -1.073 -4.978 0.093 1.00 0.00 O ATOM 207 CB ILE A 11 -1.755 -1.742 -0.576 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.262 -0.320 -0.303 1.00 0.00 C ATOM 209 CG2 ILE A 11 -2.768 -2.154 0.485 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.294 0.752 -0.584 1.00 0.00 C ATOM 0 H ILE A 11 0.286 -1.507 -2.089 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.038 -2.671 0.337 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.239 -1.759 -1.553 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.952 -0.247 0.739 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.379 -0.129 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.593 -1.442 0.496 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.151 -3.149 0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.286 -2.167 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.869 1.732 -0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.587 0.709 -1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.169 0.588 0.045 1.00 0.00 H new ATOM 222 N TYR A 12 -1.652 -4.400 -2.003 1.00 0.00 N ATOM 223 CA TYR A 12 -2.217 -5.706 -2.314 1.00 0.00 C ATOM 224 C TYR A 12 -3.443 -5.961 -1.451 1.00 0.00 C ATOM 225 O TYR A 12 -3.740 -7.101 -1.094 1.00 0.00 O ATOM 226 CB TYR A 12 -1.173 -6.805 -2.084 1.00 0.00 C ATOM 227 CG TYR A 12 -1.077 -7.801 -3.218 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.729 -7.393 -4.500 1.00 0.00 C ATOM 229 CD2 TYR A 12 -1.330 -9.151 -3.005 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.639 -8.301 -5.538 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.241 -10.066 -4.037 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.894 -9.636 -5.301 1.00 0.00 C ATOM 233 OH TYR A 12 -0.804 -10.543 -6.332 1.00 0.00 O ATOM 0 H TYR A 12 -1.702 -3.723 -2.765 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.513 -5.720 -3.363 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.198 -6.342 -1.936 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.416 -7.337 -1.164 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.526 -6.349 -4.688 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.601 -9.491 -2.016 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.370 -7.967 -6.529 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.442 -11.111 -3.855 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.206 -11.393 -6.056 1.00 0.00 H new ATOM 243 N TYR A 13 -4.144 -4.885 -1.107 1.00 0.00 N ATOM 244 CA TYR A 13 -5.329 -4.993 -0.273 1.00 0.00 C ATOM 245 C TYR A 13 -6.392 -5.866 -0.942 1.00 0.00 C ATOM 246 O TYR A 13 -6.976 -6.744 -0.307 1.00 0.00 O ATOM 247 CB TYR A 13 -5.881 -3.599 0.058 1.00 0.00 C ATOM 248 CG TYR A 13 -7.048 -3.157 -0.797 1.00 0.00 C ATOM 249 CD1 TYR A 13 -6.839 -2.467 -1.984 1.00 0.00 C ATOM 250 CD2 TYR A 13 -8.356 -3.426 -0.415 1.00 0.00 C ATOM 251 CE1 TYR A 13 -7.901 -2.053 -2.764 1.00 0.00 C ATOM 252 CE2 TYR A 13 -9.425 -3.016 -1.191 1.00 0.00 C ATOM 253 CZ TYR A 13 -9.191 -2.331 -2.364 1.00 0.00 C ATOM 254 OH TYR A 13 -10.252 -1.921 -3.139 1.00 0.00 O ATOM 0 H TYR A 13 -3.911 -3.934 -1.393 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.048 -5.477 0.663 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.189 -3.585 1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.076 -2.871 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.830 -2.251 -2.302 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.541 -3.964 0.503 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.722 -1.514 -3.683 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.437 -3.231 -0.880 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.092 -2.197 -2.716 1.00 0.00 H new ATOM 264 N ARG A 14 -6.633 -5.623 -2.229 1.00 0.00 N ATOM 265 CA ARG A 14 -7.621 -6.392 -2.983 1.00 0.00 C ATOM 266 C ARG A 14 -6.975 -7.143 -4.146 1.00 0.00 C ATOM 267 O ARG A 14 -7.551 -8.096 -4.671 1.00 0.00 O ATOM 268 CB ARG A 14 -8.725 -5.476 -3.514 1.00 0.00 C ATOM 269 CG ARG A 14 -8.242 -4.468 -4.546 1.00 0.00 C ATOM 270 CD ARG A 14 -8.360 -5.013 -5.961 1.00 0.00 C ATOM 271 NE ARG A 14 -7.295 -4.513 -6.828 1.00 0.00 N ATOM 272 CZ ARG A 14 -7.072 -4.961 -8.061 1.00 0.00 C ATOM 273 NH1 ARG A 14 -7.830 -5.921 -8.574 1.00 0.00 N ATOM 274 NH2 ARG A 14 -6.084 -4.448 -8.784 1.00 0.00 N ATOM 0 H ARG A 14 -6.158 -4.901 -2.771 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.056 -7.122 -2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.510 -6.088 -3.957 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.173 -4.940 -2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.824 -3.551 -4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.204 -4.207 -4.342 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.325 -6.102 -5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.328 -4.735 -6.378 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.687 -3.778 -6.467 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.589 -6.321 -8.023 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.653 -6.260 -9.520 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.496 -3.711 -8.394 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.912 -4.791 -9.729 1.00 0.00 H new ATOM 288 N ARG A 15 -5.781 -6.709 -4.549 1.00 0.00 N ATOM 289 CA ARG A 15 -5.066 -7.339 -5.658 1.00 0.00 C ATOM 290 C ARG A 15 -5.101 -8.863 -5.545 1.00 0.00 C ATOM 291 O ARG A 15 -5.839 -9.530 -6.269 1.00 0.00 O ATOM 292 CB ARG A 15 -3.617 -6.851 -5.698 1.00 0.00 C ATOM 293 CG ARG A 15 -3.448 -5.502 -6.385 1.00 0.00 C ATOM 294 CD ARG A 15 -3.052 -4.409 -5.406 1.00 0.00 C ATOM 295 NE ARG A 15 -1.604 -4.338 -5.229 1.00 0.00 N ATOM 296 CZ ARG A 15 -0.754 -4.007 -6.199 1.00 0.00 C ATOM 297 NH1 ARG A 15 -1.203 -3.702 -7.409 1.00 0.00 N ATOM 298 NH2 ARG A 15 0.548 -3.979 -5.957 1.00 0.00 N ATOM 0 H ARG A 15 -5.289 -5.923 -4.124 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.566 -7.055 -6.584 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.238 -6.781 -4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.007 -7.592 -6.215 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.689 -5.584 -7.163 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.381 -5.227 -6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.422 -3.448 -5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.527 -4.594 -4.443 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.222 -4.555 -4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.205 -3.720 -7.601 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.547 -3.449 -8.148 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.899 -4.211 -5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.199 -3.726 -6.700 1.00 0.00 H new ATOM 312 N TYR A 16 -4.305 -9.406 -4.627 1.00 0.00 N ATOM 313 CA TYR A 16 -4.247 -10.850 -4.416 1.00 0.00 C ATOM 314 C TYR A 16 -3.617 -11.556 -5.614 1.00 0.00 C ATOM 315 O TYR A 16 -2.529 -12.124 -5.512 1.00 0.00 O ATOM 316 CB TYR A 16 -5.650 -11.409 -4.158 1.00 0.00 C ATOM 317 CG TYR A 16 -5.825 -11.992 -2.775 1.00 0.00 C ATOM 318 CD1 TYR A 16 -5.987 -11.169 -1.668 1.00 0.00 C ATOM 319 CD2 TYR A 16 -5.831 -13.367 -2.575 1.00 0.00 C ATOM 320 CE1 TYR A 16 -6.149 -11.698 -0.401 1.00 0.00 C ATOM 321 CE2 TYR A 16 -5.993 -13.904 -1.312 1.00 0.00 C ATOM 322 CZ TYR A 16 -6.151 -13.066 -0.229 1.00 0.00 C ATOM 323 OH TYR A 16 -6.310 -13.597 1.030 1.00 0.00 O ATOM 0 H TYR A 16 -3.691 -8.867 -4.017 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.623 -11.035 -3.542 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.381 -10.614 -4.303 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.867 -12.180 -4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.986 -10.097 -1.799 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.707 -14.027 -3.421 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.273 -11.044 0.449 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.996 -14.975 -1.174 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.289 -14.575 0.977 1.00 0.00 H new ATOM 333 N ARG A 17 -4.308 -11.518 -6.750 1.00 0.00 N ATOM 334 CA ARG A 17 -3.814 -12.156 -7.965 1.00 0.00 C ATOM 335 C ARG A 17 -2.479 -11.554 -8.391 1.00 0.00 C ATOM 336 O ARG A 17 -1.459 -12.272 -8.325 1.00 0.00 O ATOM 337 CB ARG A 17 -4.836 -12.007 -9.094 1.00 0.00 C ATOM 338 CG ARG A 17 -6.036 -12.930 -8.953 1.00 0.00 C ATOM 339 CD ARG A 17 -7.237 -12.204 -8.370 1.00 0.00 C ATOM 340 NE ARG A 17 -7.911 -12.996 -7.344 1.00 0.00 N ATOM 341 CZ ARG A 17 -8.535 -14.147 -7.588 1.00 0.00 C ATOM 342 NH1 ARG A 17 -8.571 -14.642 -8.818 1.00 0.00 N ATOM 343 NH2 ARG A 17 -9.122 -14.804 -6.598 1.00 0.00 N ATOM 344 OXT ARG A 17 -2.462 -10.369 -8.787 1.00 0.00 O ATOM 0 H ARG A 17 -5.210 -11.053 -6.854 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.664 -13.215 -7.755 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.184 -10.974 -9.124 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.345 -12.206 -10.046 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.297 -13.340 -9.929 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.774 -13.773 -8.313 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.914 -11.255 -7.941 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.941 -11.970 -9.168 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.903 -12.647 -6.385 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.119 -14.141 -9.583 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.050 -15.524 -8.999 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.096 -14.428 -5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.600 -15.686 -6.784 1.00 0.00 H new TER 358 ARG A 17