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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 12 TYR OH : rot 73:sc= 0.561 USER MOD Single : A 1 LYS N :NH3+ -164:sc= -1.15 (180deg=-1.86) USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= -0.256 (180deg=-0.347) USER MOD Single : A 3 TYR OH : rot -87:sc= 1.14 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 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 -2.100 -10.483 6.464 1.00 0.00 N ATOM 2 CA LYS A 1 -2.856 -9.559 5.581 1.00 0.00 C ATOM 3 C LYS A 1 -2.193 -8.187 5.522 1.00 0.00 C ATOM 4 O LYS A 1 -2.319 -7.384 6.446 1.00 0.00 O ATOM 5 CB LYS A 1 -4.284 -9.432 6.117 1.00 0.00 C ATOM 6 CG LYS A 1 -5.101 -10.707 5.976 1.00 0.00 C ATOM 7 CD LYS A 1 -4.906 -11.630 7.169 1.00 0.00 C ATOM 8 CE LYS A 1 -6.001 -11.438 8.205 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.946 -10.086 8.828 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.401 -11.462 6.281 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.082 -10.392 6.272 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.287 -10.244 7.459 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.868 -9.962 4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.245 -9.150 7.169 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.791 -8.625 5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.157 -10.455 5.879 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.812 -11.226 5.062 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.900 -12.666 6.832 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.935 -11.438 7.625 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.974 -11.582 7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.905 -12.199 8.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.630 -10.036 9.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.989 -9.911 9.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.181 -9.366 8.115 1.00 0.00 H new ATOM 25 N TRP A 2 -1.480 -7.928 4.431 1.00 0.00 N ATOM 26 CA TRP A 2 -0.791 -6.662 4.245 1.00 0.00 C ATOM 27 C TRP A 2 -1.781 -5.491 4.214 1.00 0.00 C ATOM 28 O TRP A 2 -2.825 -5.536 4.865 1.00 0.00 O ATOM 29 CB TRP A 2 0.019 -6.725 2.955 1.00 0.00 C ATOM 30 CG TRP A 2 -0.824 -6.774 1.727 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.171 -6.956 1.657 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.366 -6.641 0.387 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.578 -6.939 0.351 1.00 0.00 N ATOM 34 CE2 TRP A 2 -1.485 -6.747 -0.453 1.00 0.00 C ATOM 35 CE3 TRP A 2 0.888 -6.441 -0.178 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.386 -6.658 -1.839 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.991 -6.351 -1.552 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.142 -6.458 -2.370 1.00 0.00 C ATOM 0 H TRP A 2 -1.366 -8.585 3.659 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.120 -6.492 5.087 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.673 -5.855 2.903 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.661 -7.605 2.981 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.823 -7.094 2.507 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.539 -7.051 0.028 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.766 -6.358 0.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.258 -6.744 -2.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.960 -6.196 -2.003 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.030 -6.381 -3.441 1.00 0.00 H new ATOM 49 N TYR A 3 -1.445 -4.442 3.463 1.00 0.00 N ATOM 50 CA TYR A 3 -2.301 -3.264 3.362 1.00 0.00 C ATOM 51 C TYR A 3 -2.321 -2.702 1.940 1.00 0.00 C ATOM 52 O TYR A 3 -2.797 -1.586 1.731 1.00 0.00 O ATOM 53 CB TYR A 3 -1.809 -2.185 4.326 1.00 0.00 C ATOM 54 CG TYR A 3 -0.309 -2.015 4.300 1.00 0.00 C ATOM 55 CD1 TYR A 3 0.403 -2.223 3.125 1.00 0.00 C ATOM 56 CD2 TYR A 3 0.395 -1.665 5.444 1.00 0.00 C ATOM 57 CE1 TYR A 3 1.777 -2.087 3.094 1.00 0.00 C ATOM 58 CE2 TYR A 3 1.769 -1.523 5.419 1.00 0.00 C ATOM 59 CZ TYR A 3 2.455 -1.736 4.242 1.00 0.00 C ATOM 60 OH TYR A 3 3.824 -1.600 4.215 1.00 0.00 O ATOM 0 H TYR A 3 -0.586 -4.386 2.916 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.315 -3.566 3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.282 -1.236 4.073 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.124 -2.438 5.338 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.126 -2.495 2.223 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.140 -1.501 6.368 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.318 -2.255 2.174 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.303 -1.247 6.316 1.00 0.00 H new ATOM 0 HH TYR A 3 4.243 -2.469 4.387 1.00 0.00 H new ATOM 70 N PHE A 4 -1.807 -3.483 0.974 1.00 0.00 N ATOM 71 CA PHE A 4 -1.760 -3.091 -0.448 1.00 0.00 C ATOM 72 C PHE A 4 -1.862 -1.565 -0.652 1.00 0.00 C ATOM 73 O PHE A 4 -1.346 -0.792 0.155 1.00 0.00 O ATOM 74 CB PHE A 4 -2.872 -3.831 -1.212 1.00 0.00 C ATOM 75 CG PHE A 4 -4.217 -3.157 -1.162 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.675 -2.572 0.004 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.009 -3.096 -2.296 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.904 -1.943 0.043 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.237 -2.469 -2.265 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.689 -1.892 -1.094 1.00 0.00 C ATOM 0 H PHE A 4 -1.412 -4.405 1.156 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.787 -3.379 -0.845 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.571 -3.937 -2.254 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.968 -4.837 -0.804 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.065 -2.607 0.894 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.661 -3.544 -3.215 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.251 -1.492 0.961 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.845 -2.429 -3.156 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.652 -1.403 -1.067 1.00 0.00 H new ATOM 90 N ARG A 5 -2.520 -1.140 -1.740 1.00 0.00 N ATOM 91 CA ARG A 5 -2.690 0.279 -2.040 1.00 0.00 C ATOM 92 C ARG A 5 -3.380 0.998 -0.877 1.00 0.00 C ATOM 93 O ARG A 5 -3.252 0.575 0.268 1.00 0.00 O ATOM 94 CB ARG A 5 -3.497 0.442 -3.337 1.00 0.00 C ATOM 95 CG ARG A 5 -5.002 0.293 -3.159 1.00 0.00 C ATOM 96 CD ARG A 5 -5.637 -0.429 -4.338 1.00 0.00 C ATOM 97 NE ARG A 5 -5.600 0.377 -5.559 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.700 0.224 -6.529 1.00 0.00 C ATOM 99 NH1 ARG A 5 -3.755 -0.704 -6.438 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.745 1.008 -7.599 1.00 0.00 N ATOM 0 H ARG A 5 -2.943 -1.766 -2.426 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.708 0.732 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.288 1.424 -3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.153 -0.297 -4.061 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.208 -0.258 -2.241 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.455 1.278 -3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.116 -1.371 -4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.671 -0.676 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.308 1.102 -5.675 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.712 -1.310 -5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.072 -0.811 -7.188 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.467 1.724 -7.676 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.058 0.894 -8.344 1.00 0.00 H new ATOM 114 N VAL A 6 -4.102 2.088 -1.190 1.00 0.00 N ATOM 115 CA VAL A 6 -4.820 2.899 -0.201 1.00 0.00 C ATOM 116 C VAL A 6 -4.117 4.231 -0.025 1.00 0.00 C ATOM 117 O VAL A 6 -4.751 5.279 0.019 1.00 0.00 O ATOM 118 CB VAL A 6 -4.907 2.203 1.163 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.441 3.146 2.234 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.761 0.947 1.075 1.00 0.00 C ATOM 0 H VAL A 6 -4.202 2.431 -2.145 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.833 3.044 -0.575 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.897 1.911 1.451 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.490 2.622 3.188 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.777 4.006 2.326 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.438 3.486 1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.809 0.470 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.767 1.213 0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.320 0.257 0.356 1.00 0.00 H new ATOM 130 N TYR A 7 -2.794 4.139 0.058 1.00 0.00 N ATOM 131 CA TYR A 7 -1.877 5.275 0.223 1.00 0.00 C ATOM 132 C TYR A 7 -2.554 6.642 0.324 1.00 0.00 C ATOM 133 O TYR A 7 -2.253 7.427 1.222 1.00 0.00 O ATOM 134 CB TYR A 7 -0.860 5.232 -0.919 1.00 0.00 C ATOM 135 CG TYR A 7 -1.184 6.095 -2.128 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.405 5.988 -2.793 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.253 7.005 -2.618 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.684 6.763 -3.902 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.528 7.784 -3.725 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.744 7.659 -4.363 1.00 0.00 C ATOM 141 OH TYR A 7 -2.020 8.434 -5.466 1.00 0.00 O ATOM 0 H TYR A 7 -2.308 3.243 0.011 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.387 5.162 1.190 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.110 5.538 -0.528 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.758 4.199 -1.251 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.145 5.287 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.702 7.104 -2.124 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.635 6.667 -4.405 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.206 8.488 -4.089 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.253 9.013 -5.659 1.00 0.00 H new ATOM 151 N TYR A 8 -3.472 6.908 -0.583 1.00 0.00 N ATOM 152 CA TYR A 8 -4.213 8.155 -0.605 1.00 0.00 C ATOM 153 C TYR A 8 -3.311 9.360 -0.334 1.00 0.00 C ATOM 154 O TYR A 8 -3.187 9.816 0.792 1.00 0.00 O ATOM 155 CB TYR A 8 -5.341 8.057 0.416 1.00 0.00 C ATOM 156 CG TYR A 8 -4.870 7.865 1.851 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.439 8.943 2.620 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.847 6.603 2.434 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.001 8.768 3.916 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.413 6.421 3.733 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.989 7.507 4.469 1.00 0.00 C ATOM 162 OH TYR A 8 -3.552 7.330 5.763 1.00 0.00 O ATOM 0 H TYR A 8 -3.727 6.262 -1.330 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.629 8.312 -1.600 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.944 8.963 0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.990 7.225 0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.448 9.935 2.193 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.175 5.749 1.860 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.669 9.617 4.495 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.406 5.433 4.170 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.608 6.381 6.000 1.00 0.00 H new ATOM 172 N ARG A 9 -2.653 9.857 -1.378 1.00 0.00 N ATOM 173 CA ARG A 9 -1.744 10.992 -1.236 1.00 0.00 C ATOM 174 C ARG A 9 -0.819 10.763 -0.052 1.00 0.00 C ATOM 175 O ARG A 9 -0.360 11.705 0.593 1.00 0.00 O ATOM 176 CB ARG A 9 -2.532 12.296 -1.052 1.00 0.00 C ATOM 177 CG ARG A 9 -3.289 12.384 0.268 1.00 0.00 C ATOM 178 CD ARG A 9 -3.655 13.821 0.607 1.00 0.00 C ATOM 179 NE ARG A 9 -5.094 13.988 0.802 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.780 13.418 1.789 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.165 12.638 2.671 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.085 13.627 1.897 1.00 0.00 N ATOM 0 H ARG A 9 -2.731 9.494 -2.328 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.147 11.080 -2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.842 13.137 -1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.242 12.398 -1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.195 11.781 0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.678 11.965 1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.129 14.125 1.512 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.319 14.479 -0.194 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.602 14.577 0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.161 12.473 2.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.696 12.204 3.426 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.563 14.225 1.223 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.611 13.190 2.654 1.00 0.00 H new ATOM 196 N GLY A 10 -0.572 9.490 0.232 1.00 0.00 N ATOM 197 CA GLY A 10 0.270 9.121 1.340 1.00 0.00 C ATOM 198 C GLY A 10 1.615 8.593 0.885 1.00 0.00 C ATOM 199 O GLY A 10 2.655 9.039 1.367 1.00 0.00 O ATOM 0 H GLY A 10 -0.948 8.702 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.421 9.987 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.233 8.362 1.939 1.00 0.00 H new ATOM 203 N ILE A 11 1.560 7.644 -0.055 1.00 0.00 N ATOM 204 CA ILE A 11 2.730 6.993 -0.654 1.00 0.00 C ATOM 205 C ILE A 11 2.595 5.469 -0.591 1.00 0.00 C ATOM 206 O ILE A 11 3.031 4.833 0.356 1.00 0.00 O ATOM 207 CB ILE A 11 4.065 7.454 -0.026 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.250 7.089 -0.929 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.257 6.887 1.375 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.188 5.685 -1.492 1.00 0.00 C ATOM 0 H ILE A 11 0.677 7.298 -0.430 1.00 0.00 H new ATOM 0 HA ILE A 11 2.757 7.302 -1.699 1.00 0.00 H new ATOM 0 HB ILE A 11 4.023 8.539 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.296 7.799 -1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.174 7.201 -0.361 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.207 7.235 1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.443 7.222 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.259 5.798 1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.061 5.506 -2.119 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.175 4.965 -0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.283 5.572 -2.089 1.00 0.00 H new ATOM 222 N TYR A 12 1.981 4.906 -1.635 1.00 0.00 N ATOM 223 CA TYR A 12 1.746 3.460 -1.759 1.00 0.00 C ATOM 224 C TYR A 12 2.658 2.606 -0.880 1.00 0.00 C ATOM 225 O TYR A 12 3.867 2.820 -0.812 1.00 0.00 O ATOM 226 CB TYR A 12 1.898 3.040 -3.220 1.00 0.00 C ATOM 227 CG TYR A 12 0.812 3.594 -4.111 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.522 3.287 -3.879 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.120 4.426 -5.179 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.521 3.794 -4.687 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.127 4.939 -5.992 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.191 4.619 -5.742 1.00 0.00 C ATOM 233 OH TYR A 12 -2.183 5.127 -6.550 1.00 0.00 O ATOM 0 H TYR A 12 1.629 5.444 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 12 0.730 3.282 -1.407 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.868 3.374 -3.589 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.891 1.952 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.783 2.641 -3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.152 4.676 -5.378 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.554 3.546 -4.494 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.382 5.587 -6.818 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.675 5.822 -6.066 1.00 0.00 H new ATOM 243 N TYR A 13 2.045 1.625 -0.220 1.00 0.00 N ATOM 244 CA TYR A 13 2.762 0.705 0.656 1.00 0.00 C ATOM 245 C TYR A 13 2.825 -0.683 0.025 1.00 0.00 C ATOM 246 O TYR A 13 1.883 -1.107 -0.645 1.00 0.00 O ATOM 247 CB TYR A 13 2.069 0.626 2.018 1.00 0.00 C ATOM 248 CG TYR A 13 1.601 1.969 2.522 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.290 3.117 2.185 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.468 2.087 3.315 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.875 4.353 2.620 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.041 3.325 3.761 1.00 0.00 C ATOM 253 CZ TYR A 13 0.748 4.457 3.410 1.00 0.00 C ATOM 254 OH TYR A 13 0.327 5.691 3.847 1.00 0.00 O ATOM 0 H TYR A 13 1.042 1.447 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 13 3.777 1.077 0.795 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.214 -0.046 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.756 0.191 2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.173 3.042 1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.087 1.201 3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.428 5.239 2.345 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.840 3.405 4.380 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.481 5.587 4.391 1.00 0.00 H new ATOM 264 N ARG A 14 3.929 -1.391 0.235 1.00 0.00 N ATOM 265 CA ARG A 14 4.085 -2.727 -0.330 1.00 0.00 C ATOM 266 C ARG A 14 4.700 -3.694 0.681 1.00 0.00 C ATOM 267 O ARG A 14 4.227 -4.818 0.841 1.00 0.00 O ATOM 268 CB ARG A 14 4.949 -2.670 -1.594 1.00 0.00 C ATOM 269 CG ARG A 14 4.157 -2.865 -2.878 1.00 0.00 C ATOM 270 CD ARG A 14 4.227 -1.636 -3.772 1.00 0.00 C ATOM 271 NE ARG A 14 3.110 -1.580 -4.714 1.00 0.00 N ATOM 272 CZ ARG A 14 1.899 -1.125 -4.403 1.00 0.00 C ATOM 273 NH1 ARG A 14 1.640 -0.687 -3.177 1.00 0.00 N ATOM 274 NH2 ARG A 14 0.942 -1.106 -5.320 1.00 0.00 N ATOM 0 H ARG A 14 4.723 -1.066 0.787 1.00 0.00 H new ATOM 0 HA ARG A 14 3.093 -3.097 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.459 -1.707 -1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.721 -3.437 -1.532 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.544 -3.730 -3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.116 -3.080 -2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.226 -0.738 -3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.167 -1.642 -4.324 1.00 0.00 H new ATOM 0 HE ARG A 14 3.269 -1.909 -5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.372 -0.698 -2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.709 -0.340 -2.946 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.134 -1.440 -6.264 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.014 -0.757 -5.081 1.00 0.00 H new ATOM 288 N ARG A 15 5.757 -3.252 1.353 1.00 0.00 N ATOM 289 CA ARG A 15 6.436 -4.084 2.342 1.00 0.00 C ATOM 290 C ARG A 15 5.452 -4.651 3.362 1.00 0.00 C ATOM 291 O ARG A 15 4.704 -3.909 4.000 1.00 0.00 O ATOM 292 CB ARG A 15 7.526 -3.279 3.056 1.00 0.00 C ATOM 293 CG ARG A 15 8.936 -3.598 2.577 1.00 0.00 C ATOM 294 CD ARG A 15 9.220 -5.094 2.615 1.00 0.00 C ATOM 295 NE ARG A 15 10.356 -5.415 3.477 1.00 0.00 N ATOM 296 CZ ARG A 15 10.640 -6.646 3.896 1.00 0.00 C ATOM 297 NH1 ARG A 15 9.877 -7.671 3.538 1.00 0.00 N ATOM 298 NH2 ARG A 15 11.692 -6.853 4.676 1.00 0.00 N ATOM 0 H ARG A 15 6.163 -2.324 1.232 1.00 0.00 H new ATOM 0 HA ARG A 15 6.896 -4.920 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.334 -2.216 2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.464 -3.470 4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.067 -3.229 1.560 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.660 -3.074 3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.335 -5.622 2.970 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.420 -5.451 1.605 1.00 0.00 H new ATOM 0 HE ARG A 15 10.965 -4.653 3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.067 -7.518 2.938 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.101 -8.612 3.863 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.283 -6.069 4.954 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.911 -7.796 4.998 1.00 0.00 H new ATOM 312 N TYR A 16 5.462 -5.973 3.511 1.00 0.00 N ATOM 313 CA TYR A 16 4.574 -6.646 4.451 1.00 0.00 C ATOM 314 C TYR A 16 5.379 -7.279 5.590 1.00 0.00 C ATOM 315 O TYR A 16 6.496 -6.849 5.881 1.00 0.00 O ATOM 316 CB TYR A 16 3.742 -7.709 3.722 1.00 0.00 C ATOM 317 CG TYR A 16 4.514 -8.964 3.372 1.00 0.00 C ATOM 318 CD1 TYR A 16 5.456 -8.963 2.352 1.00 0.00 C ATOM 319 CD2 TYR A 16 4.300 -10.149 4.066 1.00 0.00 C ATOM 320 CE1 TYR A 16 6.163 -10.108 2.032 1.00 0.00 C ATOM 321 CE2 TYR A 16 5.001 -11.297 3.753 1.00 0.00 C ATOM 322 CZ TYR A 16 5.933 -11.270 2.736 1.00 0.00 C ATOM 323 OH TYR A 16 6.634 -12.411 2.421 1.00 0.00 O ATOM 0 H TYR A 16 6.077 -6.599 2.991 1.00 0.00 H new ATOM 0 HA TYR A 16 3.896 -5.909 4.882 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.891 -7.981 4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.340 -7.275 2.806 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.640 -8.053 1.799 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.573 -10.172 4.864 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.891 -10.091 1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.821 -12.210 4.301 1.00 0.00 H new ATOM 0 HH TYR A 16 6.354 -13.141 3.012 1.00 0.00 H new ATOM 333 N ARG A 17 4.804 -8.298 6.234 1.00 0.00 N ATOM 334 CA ARG A 17 5.467 -8.988 7.340 1.00 0.00 C ATOM 335 C ARG A 17 6.948 -9.222 7.048 1.00 0.00 C ATOM 336 O ARG A 17 7.252 -10.026 6.142 1.00 0.00 O ATOM 337 CB ARG A 17 4.780 -10.329 7.611 1.00 0.00 C ATOM 338 CG ARG A 17 3.454 -10.198 8.341 1.00 0.00 C ATOM 339 CD ARG A 17 3.207 -11.380 9.267 1.00 0.00 C ATOM 340 NE ARG A 17 3.584 -12.651 8.650 1.00 0.00 N ATOM 341 CZ ARG A 17 2.898 -13.233 7.670 1.00 0.00 C ATOM 342 NH1 ARG A 17 1.796 -12.666 7.194 1.00 0.00 N ATOM 343 NH2 ARG A 17 3.314 -14.386 7.164 1.00 0.00 N ATOM 344 OXT ARG A 17 7.790 -8.596 7.726 1.00 0.00 O ATOM 0 H ARG A 17 3.879 -8.663 6.007 1.00 0.00 H new ATOM 0 HA ARG A 17 5.390 -8.351 8.221 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.614 -10.841 6.663 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.448 -10.957 8.200 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.446 -9.274 8.919 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.644 -10.128 7.615 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.773 -11.243 10.188 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.153 -11.410 9.542 1.00 0.00 H new ATOM 0 HE ARG A 17 4.423 -13.119 8.991 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.471 -11.779 7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.274 -13.117 6.442 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.160 -14.826 7.526 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.788 -14.832 6.413 1.00 0.00 H new TER 358 ARG A 17