USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 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 3 TYR OH : rot 35:sc= 1.72 USER MOD Set 1.2: A 16 TYR OH : rot 41:sc= 1.19 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -130:sc= -3.8! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.505 -4.712 2.576 1.00 0.00 N ATOM 2 CA LYS A 1 -12.427 -4.146 1.724 1.00 0.00 C ATOM 3 C LYS A 1 -11.364 -3.451 2.568 1.00 0.00 C ATOM 4 O LYS A 1 -11.586 -2.355 3.083 1.00 0.00 O ATOM 5 CB LYS A 1 -13.056 -3.153 0.743 1.00 0.00 C ATOM 6 CG LYS A 1 -12.204 -2.890 -0.488 1.00 0.00 C ATOM 7 CD LYS A 1 -10.945 -2.112 -0.139 1.00 0.00 C ATOM 8 CE LYS A 1 -10.611 -1.085 -1.208 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.874 0.082 -0.646 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.214 -5.179 1.975 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.098 -5.407 3.235 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.958 -3.947 3.116 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.937 -4.954 1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.028 -3.533 0.427 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.235 -2.210 1.259 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.930 -3.838 -0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.786 -2.332 -1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.080 -1.611 0.819 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.110 -2.803 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.009 -1.554 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.531 -0.740 -1.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.665 0.760 -1.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.458 0.545 0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.984 -0.243 -0.218 1.00 0.00 H new ATOM 25 N TRP A 2 -10.209 -4.095 2.705 1.00 0.00 N ATOM 26 CA TRP A 2 -9.109 -3.547 3.482 1.00 0.00 C ATOM 27 C TRP A 2 -8.601 -2.235 2.864 1.00 0.00 C ATOM 28 O TRP A 2 -9.397 -1.374 2.496 1.00 0.00 O ATOM 29 CB TRP A 2 -7.995 -4.584 3.559 1.00 0.00 C ATOM 30 CG TRP A 2 -7.408 -4.902 2.229 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.884 -4.529 1.012 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.228 -5.658 1.990 1.00 0.00 C ATOM 33 NE1 TRP A 2 -7.066 -5.008 0.026 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.039 -5.711 0.601 1.00 0.00 C ATOM 35 CE3 TRP A 2 -5.317 -6.293 2.820 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.965 -6.383 0.023 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.248 -6.958 2.253 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.079 -6.999 0.863 1.00 0.00 C ATOM 0 H TRP A 2 -10.013 -5.003 2.284 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.456 -3.316 4.489 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.209 -4.217 4.219 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.386 -5.498 4.006 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.775 -3.942 0.848 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.199 -4.865 -0.975 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.441 -6.268 3.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.837 -6.416 -1.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.531 -7.454 2.891 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.233 -7.527 0.447 1.00 0.00 H new ATOM 49 N TYR A 3 -7.277 -2.079 2.761 1.00 0.00 N ATOM 50 CA TYR A 3 -6.700 -0.862 2.197 1.00 0.00 C ATOM 51 C TYR A 3 -5.415 -1.140 1.414 1.00 0.00 C ATOM 52 O TYR A 3 -4.704 -0.205 1.046 1.00 0.00 O ATOM 53 CB TYR A 3 -6.409 0.141 3.315 1.00 0.00 C ATOM 54 CG TYR A 3 -5.817 -0.502 4.550 1.00 0.00 C ATOM 55 CD1 TYR A 3 -5.041 -1.651 4.449 1.00 0.00 C ATOM 56 CD2 TYR A 3 -6.038 0.034 5.810 1.00 0.00 C ATOM 57 CE1 TYR A 3 -4.503 -2.248 5.572 1.00 0.00 C ATOM 58 CE2 TYR A 3 -5.503 -0.557 6.939 1.00 0.00 C ATOM 59 CZ TYR A 3 -4.737 -1.697 6.815 1.00 0.00 C ATOM 60 OH TYR A 3 -4.206 -2.290 7.936 1.00 0.00 O ATOM 0 H TYR A 3 -6.593 -2.775 3.059 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.430 -0.449 1.501 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.722 0.901 2.943 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.333 0.652 3.586 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.856 -2.084 3.477 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.637 0.927 5.910 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.903 -3.141 5.478 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.684 -0.128 7.914 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.327 -2.667 7.722 1.00 0.00 H new ATOM 70 N PHE A 4 -5.128 -2.425 1.151 1.00 0.00 N ATOM 71 CA PHE A 4 -3.936 -2.838 0.396 1.00 0.00 C ATOM 72 C PHE A 4 -2.879 -1.728 0.302 1.00 0.00 C ATOM 73 O PHE A 4 -1.998 -1.630 1.156 1.00 0.00 O ATOM 74 CB PHE A 4 -4.334 -3.344 -1.004 1.00 0.00 C ATOM 75 CG PHE A 4 -5.054 -2.350 -1.884 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.056 -1.522 -1.385 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.728 -2.256 -3.226 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.705 -0.625 -2.212 1.00 0.00 C ATOM 79 CE2 PHE A 4 -5.373 -1.360 -4.054 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.364 -0.544 -3.547 1.00 0.00 C ATOM 0 H PHE A 4 -5.713 -3.203 1.455 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.475 -3.656 0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.432 -3.671 -1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.969 -4.222 -0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.329 -1.581 -0.342 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.957 -2.894 -3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.480 0.013 -1.813 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.103 -1.297 -5.098 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.872 0.156 -4.194 1.00 0.00 H new ATOM 90 N ARG A 5 -2.976 -0.892 -0.727 1.00 0.00 N ATOM 91 CA ARG A 5 -2.046 0.206 -0.919 1.00 0.00 C ATOM 92 C ARG A 5 -2.761 1.523 -0.699 1.00 0.00 C ATOM 93 O ARG A 5 -2.548 2.203 0.304 1.00 0.00 O ATOM 94 CB ARG A 5 -1.447 0.176 -2.327 1.00 0.00 C ATOM 95 CG ARG A 5 -1.236 -1.221 -2.891 1.00 0.00 C ATOM 96 CD ARG A 5 -1.467 -1.254 -4.393 1.00 0.00 C ATOM 97 NE ARG A 5 -0.252 -0.953 -5.145 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.190 -0.926 -6.474 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.271 -1.182 -7.201 1.00 0.00 N ATOM 100 NH2 ARG A 5 0.955 -0.643 -7.081 1.00 0.00 N ATOM 0 H ARG A 5 -3.698 -0.959 -1.445 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.236 0.101 -0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.102 0.731 -2.999 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.490 0.697 -2.313 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.222 -1.555 -2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.915 -1.919 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.836 -2.239 -4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.242 -0.534 -4.655 1.00 0.00 H new ATOM 0 HE ARG A 5 0.599 -0.752 -4.621 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.155 -1.401 -6.741 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.218 -1.160 -8.219 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.790 -0.446 -6.529 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.001 -0.623 -8.100 1.00 0.00 H new ATOM 114 N VAL A 6 -3.630 1.859 -1.642 1.00 0.00 N ATOM 115 CA VAL A 6 -4.416 3.081 -1.567 1.00 0.00 C ATOM 116 C VAL A 6 -3.520 4.297 -1.413 1.00 0.00 C ATOM 117 O VAL A 6 -3.186 4.963 -2.390 1.00 0.00 O ATOM 118 CB VAL A 6 -5.408 2.998 -0.389 1.00 0.00 C ATOM 119 CG1 VAL A 6 -6.067 4.345 -0.125 1.00 0.00 C ATOM 120 CG2 VAL A 6 -6.457 1.930 -0.655 1.00 0.00 C ATOM 0 H VAL A 6 -3.809 1.297 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.973 3.187 -2.498 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.848 2.722 0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.760 4.253 0.711 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.302 5.083 0.117 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.611 4.665 -1.014 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.150 1.883 0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.005 2.177 -1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.969 0.963 -0.777 1.00 0.00 H new ATOM 130 N TYR A 7 -3.118 4.551 -0.181 1.00 0.00 N ATOM 131 CA TYR A 7 -2.223 5.655 0.148 1.00 0.00 C ATOM 132 C TYR A 7 -2.900 7.014 0.191 1.00 0.00 C ATOM 133 O TYR A 7 -2.509 7.872 0.974 1.00 0.00 O ATOM 134 CB TYR A 7 -1.053 5.646 -0.828 1.00 0.00 C ATOM 135 CG TYR A 7 -1.134 6.574 -2.038 1.00 0.00 C ATOM 136 CD1 TYR A 7 -1.361 7.942 -1.919 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.942 6.061 -3.314 1.00 0.00 C ATOM 138 CE1 TYR A 7 -1.400 8.761 -3.033 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.984 6.872 -4.432 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.212 8.221 -4.286 1.00 0.00 C ATOM 141 OH TYR A 7 -1.251 9.033 -5.395 1.00 0.00 O ATOM 0 H TYR A 7 -3.402 3.997 0.627 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.869 5.495 1.166 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.150 5.897 -0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.929 4.627 -1.194 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.509 8.372 -0.939 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.756 5.004 -3.435 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.577 9.820 -2.921 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.839 6.449 -5.415 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.099 8.495 -6.200 1.00 0.00 H new ATOM 151 N TYR A 8 -3.871 7.214 -0.675 1.00 0.00 N ATOM 152 CA TYR A 8 -4.595 8.492 -0.779 1.00 0.00 C ATOM 153 C TYR A 8 -3.637 9.611 -1.152 1.00 0.00 C ATOM 154 O TYR A 8 -3.589 10.059 -2.298 1.00 0.00 O ATOM 155 CB TYR A 8 -5.336 8.867 0.521 1.00 0.00 C ATOM 156 CG TYR A 8 -4.978 8.050 1.745 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.545 6.801 1.968 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.064 8.530 2.677 1.00 0.00 C ATOM 159 CE1 TYR A 8 -5.211 6.056 3.084 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.723 7.792 3.790 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.300 6.555 3.991 1.00 0.00 C ATOM 162 OH TYR A 8 -3.963 5.815 5.102 1.00 0.00 O ATOM 0 H TYR A 8 -4.191 6.503 -1.333 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.345 8.362 -1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.140 9.917 0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.408 8.773 0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.257 6.406 1.259 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.613 9.500 2.526 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.662 5.088 3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.008 8.180 4.501 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.308 6.309 5.638 1.00 0.00 H new ATOM 172 N ARG A 9 -2.874 10.040 -0.164 1.00 0.00 N ATOM 173 CA ARG A 9 -1.878 11.086 -0.325 1.00 0.00 C ATOM 174 C ARG A 9 -0.521 10.587 0.182 1.00 0.00 C ATOM 175 O ARG A 9 0.501 11.260 0.035 1.00 0.00 O ATOM 176 CB ARG A 9 -2.293 12.340 0.451 1.00 0.00 C ATOM 177 CG ARG A 9 -3.588 12.186 1.238 1.00 0.00 C ATOM 178 CD ARG A 9 -3.987 13.487 1.917 1.00 0.00 C ATOM 179 NE ARG A 9 -3.033 13.881 2.953 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.961 14.640 2.732 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.697 15.095 1.512 1.00 0.00 N ATOM 182 NH2 ARG A 9 -1.150 14.946 3.734 1.00 0.00 N ATOM 0 H ARG A 9 -2.928 9.668 0.784 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.799 11.339 -1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.492 12.609 1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.403 13.168 -0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.386 11.865 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.468 11.405 1.989 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.058 14.278 1.171 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.977 13.376 2.359 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.199 13.554 3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.317 14.864 0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.874 15.676 1.351 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.347 14.600 4.673 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.329 15.527 3.566 1.00 0.00 H new ATOM 196 N GLY A 10 -0.534 9.402 0.793 1.00 0.00 N ATOM 197 CA GLY A 10 0.661 8.803 1.341 1.00 0.00 C ATOM 198 C GLY A 10 1.640 8.312 0.297 1.00 0.00 C ATOM 199 O GLY A 10 2.456 9.080 -0.209 1.00 0.00 O ATOM 0 H GLY A 10 -1.376 8.840 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.161 9.533 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.376 7.966 1.978 1.00 0.00 H new ATOM 203 N ILE A 11 1.551 7.018 -0.010 1.00 0.00 N ATOM 204 CA ILE A 11 2.431 6.379 -0.989 1.00 0.00 C ATOM 205 C ILE A 11 2.343 4.837 -0.952 1.00 0.00 C ATOM 206 O ILE A 11 3.269 4.160 -0.533 1.00 0.00 O ATOM 207 CB ILE A 11 3.908 6.826 -0.818 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.645 6.637 -2.138 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.625 6.080 0.303 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.287 5.331 -2.800 1.00 0.00 C ATOM 0 H ILE A 11 0.870 6.385 0.411 1.00 0.00 H new ATOM 0 HA ILE A 11 2.075 6.711 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 11 3.905 7.879 -0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.405 7.462 -2.809 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.720 6.672 -1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.653 6.434 0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.111 6.261 1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.624 5.011 0.088 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.834 5.236 -3.738 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.551 4.504 -2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.216 5.307 -3.001 1.00 0.00 H new ATOM 222 N TYR A 12 1.226 4.324 -1.440 1.00 0.00 N ATOM 223 CA TYR A 12 0.921 2.878 -1.536 1.00 0.00 C ATOM 224 C TYR A 12 1.577 1.993 -0.486 1.00 0.00 C ATOM 225 O TYR A 12 0.880 1.265 0.221 1.00 0.00 O ATOM 226 CB TYR A 12 1.208 2.365 -2.949 1.00 0.00 C ATOM 227 CG TYR A 12 0.096 2.692 -3.925 1.00 0.00 C ATOM 228 CD1 TYR A 12 -1.210 2.869 -3.481 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.348 2.836 -5.282 1.00 0.00 C ATOM 230 CE1 TYR A 12 -2.229 3.178 -4.350 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.670 3.146 -6.165 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.957 3.317 -5.694 1.00 0.00 C ATOM 233 OH TYR A 12 -2.972 3.625 -6.572 1.00 0.00 O ATOM 0 H TYR A 12 0.471 4.910 -1.796 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.144 2.801 -1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.141 2.801 -3.307 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.352 1.285 -2.917 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.429 2.761 -2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.353 2.704 -5.654 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.236 3.311 -3.982 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.460 3.254 -7.219 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.611 3.688 -7.481 1.00 0.00 H new ATOM 243 N TYR A 13 2.886 2.047 -0.372 1.00 0.00 N ATOM 244 CA TYR A 13 3.607 1.250 0.617 1.00 0.00 C ATOM 245 C TYR A 13 3.804 -0.193 0.147 1.00 0.00 C ATOM 246 O TYR A 13 4.798 -0.501 -0.512 1.00 0.00 O ATOM 247 CB TYR A 13 2.911 1.298 1.998 1.00 0.00 C ATOM 248 CG TYR A 13 2.075 2.534 2.153 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.609 3.749 1.797 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.751 2.484 2.568 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.875 4.888 1.850 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.013 3.634 2.624 1.00 0.00 C ATOM 253 CZ TYR A 13 0.554 4.839 2.262 1.00 0.00 C ATOM 254 OH TYR A 13 -0.189 5.992 2.318 1.00 0.00 O ATOM 0 H TYR A 13 3.483 2.636 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 13 4.596 1.695 0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.283 0.416 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.663 1.266 2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.636 3.798 1.468 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.314 1.537 2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.320 5.832 1.571 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.042 3.590 2.947 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.630 6.055 3.191 1.00 0.00 H new ATOM 264 N ARG A 14 2.848 -1.069 0.487 1.00 0.00 N ATOM 265 CA ARG A 14 2.892 -2.488 0.111 1.00 0.00 C ATOM 266 C ARG A 14 2.110 -3.331 1.119 1.00 0.00 C ATOM 267 O ARG A 14 2.513 -4.447 1.447 1.00 0.00 O ATOM 268 CB ARG A 14 4.334 -3.006 0.034 1.00 0.00 C ATOM 269 CG ARG A 14 5.194 -2.592 1.218 1.00 0.00 C ATOM 270 CD ARG A 14 5.503 -3.772 2.127 1.00 0.00 C ATOM 271 NE ARG A 14 6.083 -3.345 3.397 1.00 0.00 N ATOM 272 CZ ARG A 14 5.405 -2.698 4.342 1.00 0.00 C ATOM 273 NH1 ARG A 14 4.122 -2.403 4.166 1.00 0.00 N ATOM 274 NH2 ARG A 14 6.010 -2.345 5.468 1.00 0.00 N ATOM 0 H ARG A 14 2.023 -0.813 1.030 1.00 0.00 H new ATOM 0 HA ARG A 14 2.437 -2.576 -0.876 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.317 -4.094 -0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.794 -2.640 -0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.126 -2.157 0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.680 -1.818 1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.588 -4.333 2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.193 -4.448 1.622 1.00 0.00 H new ATOM 0 HE ARG A 14 7.066 -3.555 3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.651 -2.673 3.303 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.608 -1.907 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.995 -2.569 5.610 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.490 -1.849 6.192 1.00 0.00 H new ATOM 288 N ARG A 15 0.994 -2.785 1.607 1.00 0.00 N ATOM 289 CA ARG A 15 0.142 -3.465 2.588 1.00 0.00 C ATOM 290 C ARG A 15 0.966 -4.135 3.691 1.00 0.00 C ATOM 291 O ARG A 15 2.194 -4.076 3.693 1.00 0.00 O ATOM 292 CB ARG A 15 -0.776 -4.491 1.910 1.00 0.00 C ATOM 293 CG ARG A 15 -0.074 -5.425 0.936 1.00 0.00 C ATOM 294 CD ARG A 15 0.676 -6.534 1.661 1.00 0.00 C ATOM 295 NE ARG A 15 0.129 -7.854 1.354 1.00 0.00 N ATOM 296 CZ ARG A 15 0.302 -8.927 2.123 1.00 0.00 C ATOM 297 NH1 ARG A 15 1.008 -8.842 3.244 1.00 0.00 N ATOM 298 NH2 ARG A 15 -0.232 -10.089 1.770 1.00 0.00 N ATOM 0 H ARG A 15 0.655 -1.862 1.335 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.479 -2.699 3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.261 -5.090 2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.564 -3.958 1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.808 -5.864 0.260 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.624 -4.854 0.323 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.729 -6.503 1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.627 -6.362 2.736 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.418 -7.960 0.500 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.421 -7.951 3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.137 -9.667 3.829 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.775 -10.160 0.910 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.099 -10.911 2.359 1.00 0.00 H new ATOM 312 N TYR A 16 0.278 -4.757 4.643 1.00 0.00 N ATOM 313 CA TYR A 16 0.947 -5.419 5.749 1.00 0.00 C ATOM 314 C TYR A 16 0.023 -6.422 6.437 1.00 0.00 C ATOM 315 O TYR A 16 0.405 -7.566 6.680 1.00 0.00 O ATOM 316 CB TYR A 16 1.448 -4.374 6.742 1.00 0.00 C ATOM 317 CG TYR A 16 0.364 -3.769 7.610 1.00 0.00 C ATOM 318 CD1 TYR A 16 -0.508 -2.817 7.097 1.00 0.00 C ATOM 319 CD2 TYR A 16 0.219 -4.144 8.940 1.00 0.00 C ATOM 320 CE1 TYR A 16 -1.495 -2.258 7.884 1.00 0.00 C ATOM 321 CE2 TYR A 16 -0.768 -3.591 9.733 1.00 0.00 C ATOM 322 CZ TYR A 16 -1.621 -2.647 9.202 1.00 0.00 C ATOM 323 OH TYR A 16 -2.604 -2.092 9.988 1.00 0.00 O ATOM 0 H TYR A 16 -0.740 -4.815 4.668 1.00 0.00 H new ATOM 0 HA TYR A 16 1.797 -5.977 5.357 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.199 -4.832 7.386 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.944 -3.575 6.191 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.412 -2.509 6.066 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.889 -4.880 9.361 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.166 -1.520 7.470 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.871 -3.897 10.764 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.432 -2.014 9.470 1.00 0.00 H new ATOM 333 N ARG A 17 -1.195 -5.987 6.742 1.00 0.00 N ATOM 334 CA ARG A 17 -2.171 -6.852 7.396 1.00 0.00 C ATOM 335 C ARG A 17 -3.591 -6.473 6.984 1.00 0.00 C ATOM 336 O ARG A 17 -3.737 -5.697 6.016 1.00 0.00 O ATOM 337 CB ARG A 17 -2.031 -6.767 8.918 1.00 0.00 C ATOM 338 CG ARG A 17 -0.661 -7.190 9.435 1.00 0.00 C ATOM 339 CD ARG A 17 -0.392 -8.679 9.239 1.00 0.00 C ATOM 340 NE ARG A 17 -1.549 -9.405 8.711 1.00 0.00 N ATOM 341 CZ ARG A 17 -1.501 -10.237 7.670 1.00 0.00 C ATOM 342 NH1 ARG A 17 -0.355 -10.465 7.037 1.00 0.00 N ATOM 343 NH2 ARG A 17 -2.604 -10.848 7.262 1.00 0.00 N ATOM 344 OXT ARG A 17 -4.542 -6.953 7.634 1.00 0.00 O ATOM 0 H ARG A 17 -1.530 -5.043 6.548 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.977 -7.877 7.080 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.228 -5.743 9.235 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.793 -7.396 9.379 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.110 -6.615 8.922 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.587 -6.948 10.495 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.450 -8.804 8.558 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.099 -9.118 10.193 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.450 -9.265 9.169 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.499 -10.002 7.346 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.330 -11.103 6.242 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.487 -10.681 7.744 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.570 -11.485 6.466 1.00 0.00 H new TER 358 ARG A 17