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 Single : A 1 LYS N :NH3+ -170:sc= -4.14 (180deg=-5.01!) USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0129) 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 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -136:sc= 0.577 USER MOD Single : A 13 TYR OH : rot -30:sc= -1.34 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.657 4.220 -1.688 1.00 0.00 N ATOM 2 CA LYS A 1 -1.509 3.516 -2.682 1.00 0.00 C ATOM 3 C LYS A 1 -2.930 3.325 -2.144 1.00 0.00 C ATOM 4 O LYS A 1 -3.212 3.645 -0.989 1.00 0.00 O ATOM 5 CB LYS A 1 -0.827 2.184 -3.026 1.00 0.00 C ATOM 6 CG LYS A 1 -1.664 1.225 -3.854 1.00 0.00 C ATOM 7 CD LYS A 1 -2.371 0.213 -2.976 1.00 0.00 C ATOM 8 CE LYS A 1 -3.437 -0.549 -3.745 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.852 -1.347 -4.857 1.00 0.00 N ATOM 0 H1 LYS A 1 0.244 4.489 -2.132 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.147 5.074 -1.354 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.471 3.590 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.611 4.108 -3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.096 2.395 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.546 1.687 -2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.399 1.786 -4.431 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.026 0.706 -4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.643 -0.489 -2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.828 0.723 -2.128 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.972 -1.211 -3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.167 0.153 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.597 -1.918 -5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.436 -0.706 -5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.113 -1.975 -4.482 1.00 0.00 H new ATOM 25 N TRP A 2 -3.823 2.841 -3.007 1.00 0.00 N ATOM 26 CA TRP A 2 -5.220 2.631 -2.690 1.00 0.00 C ATOM 27 C TRP A 2 -5.743 3.664 -1.710 1.00 0.00 C ATOM 28 O TRP A 2 -5.622 3.492 -0.508 1.00 0.00 O ATOM 29 CB TRP A 2 -5.484 1.213 -2.167 1.00 0.00 C ATOM 30 CG TRP A 2 -6.337 1.200 -0.941 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.928 0.915 0.317 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.727 1.525 -0.854 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.969 1.066 1.203 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.092 1.425 0.502 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.697 1.892 -1.790 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -9.390 1.681 0.943 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.982 2.142 -1.352 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.320 2.036 0.004 1.00 0.00 C ATOM 0 H TRP A 2 -3.582 2.581 -3.964 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.766 2.751 -3.626 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.968 0.627 -2.948 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.533 0.728 -1.948 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.927 0.612 0.587 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.915 0.933 2.213 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.446 1.979 -2.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.652 1.602 1.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.740 2.424 -2.067 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.335 2.239 0.314 1.00 0.00 H new ATOM 49 N TYR A 3 -6.362 4.700 -2.259 1.00 0.00 N ATOM 50 CA TYR A 3 -6.992 5.775 -1.476 1.00 0.00 C ATOM 51 C TYR A 3 -6.061 6.934 -1.105 1.00 0.00 C ATOM 52 O TYR A 3 -5.010 7.131 -1.711 1.00 0.00 O ATOM 53 CB TYR A 3 -7.668 5.188 -0.226 1.00 0.00 C ATOM 54 CG TYR A 3 -6.733 4.777 0.911 1.00 0.00 C ATOM 55 CD1 TYR A 3 -5.424 5.252 1.011 1.00 0.00 C ATOM 56 CD2 TYR A 3 -7.169 3.888 1.884 1.00 0.00 C ATOM 57 CE1 TYR A 3 -4.594 4.851 2.035 1.00 0.00 C ATOM 58 CE2 TYR A 3 -6.342 3.487 2.914 1.00 0.00 C ATOM 59 CZ TYR A 3 -5.055 3.970 2.984 1.00 0.00 C ATOM 60 OH TYR A 3 -4.227 3.569 4.009 1.00 0.00 O ATOM 0 H TYR A 3 -6.446 4.827 -3.268 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.739 6.221 -2.132 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.375 5.923 0.159 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.248 4.315 -0.527 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.055 5.947 0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.176 3.502 1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.584 5.228 2.092 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.703 2.797 3.662 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.708 2.946 4.593 1.00 0.00 H new ATOM 70 N PHE A 4 -6.505 7.697 -0.092 1.00 0.00 N ATOM 71 CA PHE A 4 -5.807 8.875 0.443 1.00 0.00 C ATOM 72 C PHE A 4 -4.352 8.975 -0.011 1.00 0.00 C ATOM 73 O PHE A 4 -3.970 9.933 -0.685 1.00 0.00 O ATOM 74 CB PHE A 4 -5.877 8.878 1.981 1.00 0.00 C ATOM 75 CG PHE A 4 -7.031 8.084 2.544 1.00 0.00 C ATOM 76 CD1 PHE A 4 -8.322 8.588 2.507 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.824 6.827 3.091 1.00 0.00 C ATOM 78 CE1 PHE A 4 -9.381 7.855 3.006 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.881 6.086 3.590 1.00 0.00 C ATOM 80 CZ PHE A 4 -9.161 6.603 3.548 1.00 0.00 C ATOM 0 H PHE A 4 -7.383 7.505 0.389 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.321 9.748 0.041 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.945 8.476 2.378 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.954 9.908 2.329 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -8.502 9.565 2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.824 6.420 3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.381 8.261 2.973 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.706 5.107 4.011 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.989 6.030 3.938 1.00 0.00 H new ATOM 90 N ARG A 5 -3.541 7.999 0.370 1.00 0.00 N ATOM 91 CA ARG A 5 -2.129 7.999 0.007 1.00 0.00 C ATOM 92 C ARG A 5 -1.951 7.944 -1.497 1.00 0.00 C ATOM 93 O ARG A 5 -1.376 8.859 -2.087 1.00 0.00 O ATOM 94 CB ARG A 5 -1.412 6.837 0.689 1.00 0.00 C ATOM 95 CG ARG A 5 -1.372 6.968 2.206 1.00 0.00 C ATOM 96 CD ARG A 5 -1.099 8.404 2.640 1.00 0.00 C ATOM 97 NE ARG A 5 -2.306 9.237 2.605 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.010 9.574 3.687 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.681 9.100 4.882 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.055 10.381 3.569 1.00 0.00 N ATOM 0 H ARG A 5 -3.834 7.198 0.929 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.683 8.931 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.910 5.904 0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.392 6.773 0.309 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.321 6.635 2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.599 6.313 2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.690 8.404 3.650 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.341 8.840 1.989 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.626 9.579 1.699 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.883 8.472 4.980 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.226 9.364 5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.319 10.743 2.653 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.595 10.640 4.395 1.00 0.00 H new ATOM 114 N VAL A 6 -2.463 6.889 -2.121 1.00 0.00 N ATOM 115 CA VAL A 6 -2.372 6.745 -3.570 1.00 0.00 C ATOM 116 C VAL A 6 -1.024 7.255 -4.093 1.00 0.00 C ATOM 117 O VAL A 6 -0.933 8.330 -4.687 1.00 0.00 O ATOM 118 CB VAL A 6 -3.528 7.493 -4.258 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.710 8.879 -3.649 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.300 7.567 -5.763 1.00 0.00 C ATOM 0 H VAL A 6 -2.944 6.123 -1.649 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.448 5.684 -3.807 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.450 6.936 -4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.532 9.391 -4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.935 8.783 -2.587 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.793 9.455 -3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.128 8.099 -6.231 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.369 8.096 -5.964 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.240 6.558 -6.172 1.00 0.00 H new ATOM 130 N TYR A 7 0.014 6.478 -3.829 1.00 0.00 N ATOM 131 CA TYR A 7 1.375 6.818 -4.219 1.00 0.00 C ATOM 132 C TYR A 7 2.287 5.605 -4.052 1.00 0.00 C ATOM 133 O TYR A 7 3.475 5.747 -3.763 1.00 0.00 O ATOM 134 CB TYR A 7 1.871 7.951 -3.320 1.00 0.00 C ATOM 135 CG TYR A 7 2.296 7.477 -1.940 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.534 6.543 -1.246 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.456 7.950 -1.340 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.913 6.091 0.003 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.845 7.503 -0.089 1.00 0.00 C ATOM 140 CZ TYR A 7 3.071 6.574 0.578 1.00 0.00 C ATOM 141 OH TYR A 7 3.454 6.128 1.821 1.00 0.00 O ATOM 0 H TYR A 7 -0.063 5.589 -3.336 1.00 0.00 H new ATOM 0 HA TYR A 7 1.389 7.129 -5.264 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.713 8.447 -3.802 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.081 8.695 -3.214 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.627 6.163 -1.693 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.064 8.678 -1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.308 5.365 0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.750 7.879 0.364 1.00 0.00 H new ATOM 0 HH TYR A 7 4.291 6.565 2.082 1.00 0.00 H new ATOM 151 N TYR A 8 1.713 4.415 -4.180 1.00 0.00 N ATOM 152 CA TYR A 8 2.468 3.184 -3.984 1.00 0.00 C ATOM 153 C TYR A 8 1.967 2.081 -4.936 1.00 0.00 C ATOM 154 O TYR A 8 1.888 2.308 -6.142 1.00 0.00 O ATOM 155 CB TYR A 8 2.336 2.831 -2.493 1.00 0.00 C ATOM 156 CG TYR A 8 2.801 1.462 -2.052 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.930 0.853 -2.586 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.094 0.786 -1.070 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.334 -0.397 -2.146 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.489 -0.453 -0.623 1.00 0.00 C ATOM 161 CZ TYR A 8 3.612 -1.044 -1.163 1.00 0.00 C ATOM 162 OH TYR A 8 4.013 -2.283 -0.721 1.00 0.00 O ATOM 0 H TYR A 8 0.731 4.276 -4.418 1.00 0.00 H new ATOM 0 HA TYR A 8 3.524 3.298 -4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.892 3.574 -1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.287 2.935 -2.215 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.498 1.359 -3.352 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.212 1.243 -0.646 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.211 -0.864 -2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.924 -0.960 0.145 1.00 0.00 H new ATOM 0 HH TYR A 8 3.397 -2.598 -0.027 1.00 0.00 H new ATOM 172 N ARG A 9 1.624 0.901 -4.408 1.00 0.00 N ATOM 173 CA ARG A 9 1.136 -0.202 -5.230 1.00 0.00 C ATOM 174 C ARG A 9 0.951 -1.469 -4.389 1.00 0.00 C ATOM 175 O ARG A 9 1.190 -2.579 -4.865 1.00 0.00 O ATOM 176 CB ARG A 9 2.085 -0.464 -6.423 1.00 0.00 C ATOM 177 CG ARG A 9 3.252 -1.420 -6.159 1.00 0.00 C ATOM 178 CD ARG A 9 3.784 -1.328 -4.744 1.00 0.00 C ATOM 179 NE ARG A 9 3.624 -2.581 -4.012 1.00 0.00 N ATOM 180 CZ ARG A 9 4.238 -3.717 -4.337 1.00 0.00 C ATOM 181 NH1 ARG A 9 5.054 -3.763 -5.383 1.00 0.00 N ATOM 182 NH2 ARG A 9 4.035 -4.810 -3.615 1.00 0.00 N ATOM 0 H ARG A 9 1.677 0.689 -3.412 1.00 0.00 H new ATOM 0 HA ARG A 9 0.163 0.081 -5.631 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.496 -0.862 -7.249 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.492 0.491 -6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.928 -2.442 -6.354 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.058 -1.202 -6.859 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.840 -1.057 -4.771 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.264 -0.530 -4.213 1.00 0.00 H new ATOM 0 HE ARG A 9 3.004 -2.587 -3.202 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.213 -2.925 -5.943 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.522 -4.636 -5.627 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.409 -4.781 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.505 -5.680 -3.864 1.00 0.00 H new ATOM 196 N GLY A 10 0.533 -1.301 -3.131 1.00 0.00 N ATOM 197 CA GLY A 10 0.345 -2.447 -2.261 1.00 0.00 C ATOM 198 C GLY A 10 -0.737 -2.254 -1.211 1.00 0.00 C ATOM 199 O GLY A 10 -1.927 -2.341 -1.512 1.00 0.00 O ATOM 0 H GLY A 10 0.324 -0.398 -2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.095 -3.316 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.287 -2.669 -1.760 1.00 0.00 H new ATOM 203 N ILE A 11 -0.315 -2.024 0.035 1.00 0.00 N ATOM 204 CA ILE A 11 -1.231 -1.852 1.163 1.00 0.00 C ATOM 205 C ILE A 11 -1.916 -3.166 1.512 1.00 0.00 C ATOM 206 O ILE A 11 -1.960 -3.560 2.679 1.00 0.00 O ATOM 207 CB ILE A 11 -2.313 -0.769 0.913 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.738 0.618 1.158 1.00 0.00 C ATOM 209 CG2 ILE A 11 -3.514 -0.992 1.822 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.812 1.503 -0.054 1.00 0.00 C ATOM 0 H ILE A 11 0.670 -1.952 0.289 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.613 -1.517 1.996 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.637 -0.845 -0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.277 1.090 1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.698 0.525 1.471 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.262 -0.222 1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.944 -1.973 1.622 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.197 -0.940 2.863 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.387 2.479 0.182 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.250 1.050 -0.870 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.853 1.623 -0.354 1.00 0.00 H new ATOM 222 N TYR A 12 -2.469 -3.831 0.503 1.00 0.00 N ATOM 223 CA TYR A 12 -3.172 -5.087 0.713 1.00 0.00 C ATOM 224 C TYR A 12 -4.539 -4.799 1.314 1.00 0.00 C ATOM 225 O TYR A 12 -5.043 -5.557 2.144 1.00 0.00 O ATOM 226 CB TYR A 12 -2.364 -5.998 1.640 1.00 0.00 C ATOM 227 CG TYR A 12 -2.255 -7.431 1.168 1.00 0.00 C ATOM 228 CD1 TYR A 12 -1.428 -7.775 0.108 1.00 0.00 C ATOM 229 CD2 TYR A 12 -2.975 -8.441 1.794 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.323 -9.085 -0.318 1.00 0.00 C ATOM 231 CE2 TYR A 12 -2.875 -9.753 1.374 1.00 0.00 C ATOM 232 CZ TYR A 12 -2.048 -10.070 0.316 1.00 0.00 C ATOM 233 OH TYR A 12 -1.946 -11.376 -0.104 1.00 0.00 O ATOM 0 H TYR A 12 -2.443 -3.519 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.297 -5.597 -0.242 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.360 -5.587 1.749 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.822 -5.988 2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.857 -7.006 -0.392 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.623 -8.196 2.622 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.675 -9.336 -1.145 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.441 -10.527 1.871 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.839 -11.778 -0.143 1.00 0.00 H new ATOM 243 N TYR A 13 -5.125 -3.676 0.901 1.00 0.00 N ATOM 244 CA TYR A 13 -6.423 -3.265 1.410 1.00 0.00 C ATOM 245 C TYR A 13 -7.523 -4.202 0.930 1.00 0.00 C ATOM 246 O TYR A 13 -8.291 -4.741 1.727 1.00 0.00 O ATOM 247 CB TYR A 13 -6.745 -1.823 1.003 1.00 0.00 C ATOM 248 CG TYR A 13 -7.120 -1.647 -0.457 1.00 0.00 C ATOM 249 CD1 TYR A 13 -6.165 -1.755 -1.462 1.00 0.00 C ATOM 250 CD2 TYR A 13 -8.431 -1.377 -0.824 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.510 -1.599 -2.792 1.00 0.00 C ATOM 252 CE2 TYR A 13 -8.783 -1.219 -2.151 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.819 -1.332 -3.131 1.00 0.00 C ATOM 254 OH TYR A 13 -8.164 -1.176 -4.453 1.00 0.00 O ATOM 0 H TYR A 13 -4.718 -3.039 0.216 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.377 -3.315 2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.566 -1.459 1.622 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.880 -1.196 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.138 -1.964 -1.200 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.189 -1.289 -0.060 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.757 -1.686 -3.562 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.808 -1.008 -2.419 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.402 -0.812 -4.949 1.00 0.00 H new ATOM 264 N ARG A 14 -7.595 -4.380 -0.382 1.00 0.00 N ATOM 265 CA ARG A 14 -8.610 -5.245 -0.985 1.00 0.00 C ATOM 266 C ARG A 14 -8.015 -6.574 -1.442 1.00 0.00 C ATOM 267 O ARG A 14 -8.499 -7.181 -2.396 1.00 0.00 O ATOM 268 CB ARG A 14 -9.274 -4.539 -2.171 1.00 0.00 C ATOM 269 CG ARG A 14 -8.380 -4.429 -3.397 1.00 0.00 C ATOM 270 CD ARG A 14 -9.120 -3.820 -4.577 1.00 0.00 C ATOM 271 NE ARG A 14 -8.230 -3.558 -5.706 1.00 0.00 N ATOM 272 CZ ARG A 14 -7.703 -4.513 -6.470 1.00 0.00 C ATOM 273 NH1 ARG A 14 -7.978 -5.790 -6.234 1.00 0.00 N ATOM 274 NH2 ARG A 14 -6.900 -4.189 -7.474 1.00 0.00 N ATOM 0 H ARG A 14 -6.965 -3.939 -1.052 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.360 -5.454 -0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.182 -5.079 -2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.578 -3.539 -1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.509 -3.819 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.012 -5.418 -3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.916 -4.494 -4.892 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.595 -2.889 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.999 -2.588 -5.921 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.596 -6.045 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.571 -6.517 -6.823 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.686 -3.209 -7.660 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.496 -4.920 -8.060 1.00 0.00 H new ATOM 288 N ARG A 15 -6.970 -7.024 -0.758 1.00 0.00 N ATOM 289 CA ARG A 15 -6.324 -8.284 -1.105 1.00 0.00 C ATOM 290 C ARG A 15 -6.907 -9.436 -0.292 1.00 0.00 C ATOM 291 O ARG A 15 -7.024 -10.559 -0.781 1.00 0.00 O ATOM 292 CB ARG A 15 -4.816 -8.187 -0.881 1.00 0.00 C ATOM 293 CG ARG A 15 -4.106 -7.321 -1.911 1.00 0.00 C ATOM 294 CD ARG A 15 -4.123 -7.965 -3.288 1.00 0.00 C ATOM 295 NE ARG A 15 -4.321 -6.980 -4.349 1.00 0.00 N ATOM 296 CZ ARG A 15 -4.252 -7.263 -5.648 1.00 0.00 C ATOM 297 NH1 ARG A 15 -3.988 -8.500 -6.052 1.00 0.00 N ATOM 298 NH2 ARG A 15 -4.446 -6.307 -6.545 1.00 0.00 N ATOM 0 H ARG A 15 -6.553 -6.538 0.036 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.510 -8.483 -2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.629 -7.782 0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.388 -9.189 -0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.586 -6.344 -1.959 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.075 -7.154 -1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.184 -8.493 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.918 -8.709 -3.331 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.524 -6.018 -4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.837 -9.239 -5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.936 -8.711 -7.049 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.648 -5.355 -6.240 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.393 -6.523 -7.540 1.00 0.00 H new ATOM 312 N TYR A 16 -7.280 -9.144 0.955 1.00 0.00 N ATOM 313 CA TYR A 16 -7.862 -10.144 1.851 1.00 0.00 C ATOM 314 C TYR A 16 -7.142 -11.489 1.745 1.00 0.00 C ATOM 315 O TYR A 16 -7.770 -12.531 1.567 1.00 0.00 O ATOM 316 CB TYR A 16 -9.357 -10.319 1.556 1.00 0.00 C ATOM 317 CG TYR A 16 -9.660 -10.782 0.147 1.00 0.00 C ATOM 318 CD1 TYR A 16 -9.766 -9.871 -0.897 1.00 0.00 C ATOM 319 CD2 TYR A 16 -9.844 -12.129 -0.140 1.00 0.00 C ATOM 320 CE1 TYR A 16 -10.045 -10.289 -2.184 1.00 0.00 C ATOM 321 CE2 TYR A 16 -10.121 -12.556 -1.425 1.00 0.00 C ATOM 322 CZ TYR A 16 -10.221 -11.632 -2.443 1.00 0.00 C ATOM 323 OH TYR A 16 -10.499 -12.052 -3.725 1.00 0.00 O ATOM 0 H TYR A 16 -7.188 -8.216 1.369 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.738 -9.782 2.872 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.773 -11.039 2.261 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.864 -9.370 1.732 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.628 -8.818 -0.699 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.769 -12.856 0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.125 -9.567 -2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.258 -13.607 -1.630 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.593 -13.027 -3.737 1.00 0.00 H new ATOM 333 N ARG A 17 -5.819 -11.456 1.861 1.00 0.00 N ATOM 334 CA ARG A 17 -5.015 -12.670 1.783 1.00 0.00 C ATOM 335 C ARG A 17 -5.158 -13.329 0.413 1.00 0.00 C ATOM 336 O ARG A 17 -6.166 -14.033 0.198 1.00 0.00 O ATOM 337 CB ARG A 17 -5.424 -13.661 2.880 1.00 0.00 C ATOM 338 CG ARG A 17 -5.864 -12.996 4.178 1.00 0.00 C ATOM 339 CD ARG A 17 -4.837 -11.990 4.669 1.00 0.00 C ATOM 340 NE ARG A 17 -3.480 -12.530 4.633 1.00 0.00 N ATOM 341 CZ ARG A 17 -2.383 -11.781 4.716 1.00 0.00 C ATOM 342 NH1 ARG A 17 -2.478 -10.461 4.837 1.00 0.00 N ATOM 343 NH2 ARG A 17 -1.186 -12.351 4.679 1.00 0.00 N ATOM 344 OXT ARG A 17 -4.260 -13.133 -0.433 1.00 0.00 O ATOM 0 H ARG A 17 -5.281 -10.602 2.009 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.972 -12.390 1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.237 -14.284 2.508 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.584 -14.324 3.089 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.820 -12.495 4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.022 -13.757 4.942 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.886 -11.092 4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.081 -11.691 5.688 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.367 -13.539 4.539 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.395 -10.016 4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.633 -9.893 4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.106 -13.364 4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.345 -11.777 4.743 1.00 0.00 H new TER 358 ARG A 17