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 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 3 TYR OH : rot -71:sc= 0.357 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 180:sc= -1.32 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.758 -9.611 6.081 1.00 0.00 N ATOM 2 CA LYS A 1 -7.805 -8.800 4.838 1.00 0.00 C ATOM 3 C LYS A 1 -6.664 -7.788 4.793 1.00 0.00 C ATOM 4 O LYS A 1 -6.563 -6.914 5.654 1.00 0.00 O ATOM 5 CB LYS A 1 -9.154 -8.077 4.779 1.00 0.00 C ATOM 6 CG LYS A 1 -9.448 -7.442 3.430 1.00 0.00 C ATOM 7 CD LYS A 1 -9.370 -5.924 3.494 1.00 0.00 C ATOM 8 CE LYS A 1 -8.601 -5.353 2.314 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.496 -5.051 1.162 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.546 -10.290 6.083 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.856 -10.127 6.125 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.839 -8.985 6.907 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.692 -9.459 3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.947 -8.786 5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.176 -7.304 5.547 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.737 -7.812 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.441 -7.742 3.095 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.377 -5.508 3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.887 -5.623 4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.086 -4.443 2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.835 -6.063 2.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.934 -4.664 0.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.968 -5.924 0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.212 -4.354 1.452 1.00 0.00 H new ATOM 25 N TRP A 2 -5.809 -7.913 3.782 1.00 0.00 N ATOM 26 CA TRP A 2 -4.686 -7.030 3.607 1.00 0.00 C ATOM 27 C TRP A 2 -5.166 -5.615 3.250 1.00 0.00 C ATOM 28 O TRP A 2 -6.227 -5.184 3.700 1.00 0.00 O ATOM 29 CB TRP A 2 -3.829 -7.611 2.494 1.00 0.00 C ATOM 30 CG TRP A 2 -4.392 -7.336 1.148 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.661 -7.558 0.714 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.695 -6.750 0.077 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.784 -7.130 -0.583 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.576 -6.635 -1.001 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.397 -6.319 -0.053 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.185 -6.087 -2.221 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.992 -5.773 -1.256 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.887 -5.661 -2.331 1.00 0.00 C ATOM 0 H TRP A 2 -5.885 -8.635 3.065 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.108 -6.948 4.528 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.824 -7.194 2.557 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.737 -8.688 2.634 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.451 -8.003 1.301 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.635 -7.173 -1.144 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.705 -6.405 0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.877 -6.001 -3.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.975 -5.428 -1.370 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.547 -5.231 -3.262 1.00 0.00 H new ATOM 49 N TYR A 3 -4.388 -4.903 2.432 1.00 0.00 N ATOM 50 CA TYR A 3 -4.755 -3.557 2.017 1.00 0.00 C ATOM 51 C TYR A 3 -4.615 -3.391 0.496 1.00 0.00 C ATOM 52 O TYR A 3 -5.102 -4.229 -0.255 1.00 0.00 O ATOM 53 CB TYR A 3 -3.913 -2.530 2.785 1.00 0.00 C ATOM 54 CG TYR A 3 -2.443 -2.880 2.859 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.706 -3.111 1.704 1.00 0.00 C ATOM 56 CD2 TYR A 3 -1.793 -2.985 4.083 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.363 -3.433 1.765 1.00 0.00 C ATOM 58 CE2 TYR A 3 -0.451 -3.307 4.152 1.00 0.00 C ATOM 59 CZ TYR A 3 0.259 -3.531 2.992 1.00 0.00 C ATOM 60 OH TYR A 3 1.595 -3.854 3.057 1.00 0.00 O ATOM 0 H TYR A 3 -3.505 -5.238 2.048 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.804 -3.384 2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.022 -1.556 2.309 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.306 -2.436 3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.191 -3.038 0.742 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.346 -2.812 4.995 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.196 -3.607 0.857 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.040 -3.383 5.111 1.00 0.00 H new ATOM 0 HH TYR A 3 1.716 -4.795 2.810 1.00 0.00 H new ATOM 70 N PHE A 4 -3.973 -2.303 0.046 1.00 0.00 N ATOM 71 CA PHE A 4 -3.799 -2.024 -1.381 1.00 0.00 C ATOM 72 C PHE A 4 -3.395 -0.548 -1.562 1.00 0.00 C ATOM 73 O PHE A 4 -2.626 -0.010 -0.766 1.00 0.00 O ATOM 74 CB PHE A 4 -5.106 -2.306 -2.141 1.00 0.00 C ATOM 75 CG PHE A 4 -6.150 -1.261 -1.884 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.431 -0.856 -0.593 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.806 -0.649 -2.936 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.359 0.133 -0.352 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.730 0.345 -2.707 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.012 0.738 -1.411 1.00 0.00 C ATOM 0 H PHE A 4 -3.563 -1.598 0.659 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.018 -2.670 -1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.899 -2.354 -3.210 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.492 -3.282 -1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.917 -1.320 0.236 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.591 -0.955 -3.949 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.576 0.436 0.662 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.234 0.817 -3.537 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.740 1.515 -1.227 1.00 0.00 H new ATOM 90 N ARG A 5 -3.932 0.106 -2.599 1.00 0.00 N ATOM 91 CA ARG A 5 -3.656 1.512 -2.873 1.00 0.00 C ATOM 92 C ARG A 5 -4.292 2.429 -1.817 1.00 0.00 C ATOM 93 O ARG A 5 -4.910 3.442 -2.147 1.00 0.00 O ATOM 94 CB ARG A 5 -4.176 1.863 -4.277 1.00 0.00 C ATOM 95 CG ARG A 5 -5.642 2.277 -4.333 1.00 0.00 C ATOM 96 CD ARG A 5 -6.376 1.576 -5.467 1.00 0.00 C ATOM 97 NE ARG A 5 -7.214 2.495 -6.231 1.00 0.00 N ATOM 98 CZ ARG A 5 -7.844 2.163 -7.356 1.00 0.00 C ATOM 99 NH1 ARG A 5 -7.732 0.936 -7.849 1.00 0.00 N ATOM 100 NH2 ARG A 5 -8.585 3.061 -7.991 1.00 0.00 N ATOM 0 H ARG A 5 -4.568 -0.328 -3.268 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.578 1.671 -2.830 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.569 2.673 -4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.032 1.001 -4.928 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.125 2.041 -3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.712 3.357 -4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.651 1.109 -6.133 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.995 0.777 -5.058 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.323 3.447 -5.883 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.161 0.242 -7.366 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.217 0.687 -8.711 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.672 4.006 -7.618 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.068 2.807 -8.853 1.00 0.00 H new ATOM 114 N VAL A 6 -4.124 2.079 -0.548 1.00 0.00 N ATOM 115 CA VAL A 6 -4.665 2.871 0.551 1.00 0.00 C ATOM 116 C VAL A 6 -3.875 4.148 0.749 1.00 0.00 C ATOM 117 O VAL A 6 -4.252 5.011 1.525 1.00 0.00 O ATOM 118 CB VAL A 6 -4.589 2.105 1.867 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.296 2.862 2.983 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.148 0.702 1.730 1.00 0.00 C ATOM 0 H VAL A 6 -3.614 1.246 -0.253 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.699 3.093 0.287 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.535 2.016 2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.226 2.293 3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.824 3.835 3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.345 3.001 2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.077 0.187 2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.193 0.755 1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.577 0.154 0.980 1.00 0.00 H new ATOM 130 N TYR A 7 -2.764 4.248 0.069 1.00 0.00 N ATOM 131 CA TYR A 7 -1.906 5.404 0.184 1.00 0.00 C ATOM 132 C TYR A 7 -2.663 6.697 -0.054 1.00 0.00 C ATOM 133 O TYR A 7 -2.272 7.751 0.419 1.00 0.00 O ATOM 134 CB TYR A 7 -0.804 5.255 -0.845 1.00 0.00 C ATOM 135 CG TYR A 7 -0.976 6.081 -2.128 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.192 6.132 -2.823 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.092 6.808 -2.650 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.324 6.875 -3.981 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.039 7.547 -3.809 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.245 7.577 -4.470 1.00 0.00 C ATOM 141 OH TYR A 7 -1.374 8.315 -5.623 1.00 0.00 O ATOM 0 H TYR A 7 -2.427 3.536 -0.578 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.502 5.455 1.195 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.142 5.532 -0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.728 4.203 -1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.041 5.581 -2.447 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.042 6.793 -2.137 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.270 6.905 -4.501 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.804 8.100 -4.196 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.521 8.750 -5.830 1.00 0.00 H new ATOM 151 N TYR A 8 -3.710 6.576 -0.841 1.00 0.00 N ATOM 152 CA TYR A 8 -4.543 7.693 -1.266 1.00 0.00 C ATOM 153 C TYR A 8 -3.700 8.919 -1.613 1.00 0.00 C ATOM 154 O TYR A 8 -3.594 9.309 -2.776 1.00 0.00 O ATOM 155 CB TYR A 8 -5.626 8.022 -0.244 1.00 0.00 C ATOM 156 CG TYR A 8 -5.404 7.494 1.165 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.396 8.001 1.977 1.00 0.00 C ATOM 158 CD2 TYR A 8 -6.213 6.486 1.681 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.193 7.522 3.255 1.00 0.00 C ATOM 160 CE2 TYR A 8 -6.017 5.999 2.963 1.00 0.00 C ATOM 161 CZ TYR A 8 -5.005 6.520 3.744 1.00 0.00 C ATOM 162 OH TYR A 8 -4.807 6.039 5.018 1.00 0.00 O ATOM 0 H TYR A 8 -4.018 5.678 -1.215 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.055 7.381 -2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.729 9.106 -0.191 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.574 7.629 -0.611 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.758 8.787 1.600 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.006 6.077 1.072 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.403 7.929 3.869 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.653 5.216 3.349 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.464 5.337 5.208 1.00 0.00 H new ATOM 172 N ARG A 9 -3.081 9.485 -0.604 1.00 0.00 N ATOM 173 CA ARG A 9 -2.207 10.634 -0.757 1.00 0.00 C ATOM 174 C ARG A 9 -0.996 10.453 0.150 1.00 0.00 C ATOM 175 O ARG A 9 -0.510 11.401 0.768 1.00 0.00 O ATOM 176 CB ARG A 9 -2.956 11.916 -0.399 1.00 0.00 C ATOM 177 CG ARG A 9 -3.385 11.983 1.061 1.00 0.00 C ATOM 178 CD ARG A 9 -4.845 11.590 1.233 1.00 0.00 C ATOM 179 NE ARG A 9 -5.723 12.327 0.327 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.107 13.586 0.525 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.694 14.252 1.596 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.904 14.182 -0.351 1.00 0.00 N ATOM 0 H ARG A 9 -3.168 9.160 0.359 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.877 10.713 -1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.320 12.773 -0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.839 12.000 -1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.757 11.321 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.232 12.994 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.956 10.520 1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.151 11.774 2.263 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.062 11.848 -0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.079 13.799 2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.991 15.217 1.743 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.223 13.676 -1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.198 15.147 -0.199 1.00 0.00 H new ATOM 196 N GLY A 10 -0.542 9.206 0.243 1.00 0.00 N ATOM 197 CA GLY A 10 0.579 8.872 1.095 1.00 0.00 C ATOM 198 C GLY A 10 1.796 8.398 0.326 1.00 0.00 C ATOM 199 O GLY A 10 2.681 9.195 0.022 1.00 0.00 O ATOM 0 H GLY A 10 -0.938 8.415 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.850 9.746 1.687 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.275 8.094 1.796 1.00 0.00 H new ATOM 203 N ILE A 11 1.842 7.095 0.013 1.00 0.00 N ATOM 204 CA ILE A 11 2.977 6.517 -0.725 1.00 0.00 C ATOM 205 C ILE A 11 2.951 4.972 -0.726 1.00 0.00 C ATOM 206 O ILE A 11 3.887 4.316 -0.297 1.00 0.00 O ATOM 207 CB ILE A 11 4.338 7.062 -0.190 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.409 6.965 -1.272 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.806 6.374 1.088 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.568 5.570 -1.808 1.00 0.00 C ATOM 0 H ILE A 11 1.113 6.425 0.257 1.00 0.00 H new ATOM 0 HA ILE A 11 2.873 6.834 -1.763 1.00 0.00 H new ATOM 0 HB ILE A 11 4.172 8.108 0.069 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.154 7.638 -2.091 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.362 7.304 -0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.758 6.802 1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.064 6.521 1.873 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.931 5.307 0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.343 5.561 -2.574 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.851 4.899 -0.997 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.625 5.237 -2.242 1.00 0.00 H new ATOM 222 N TYR A 12 1.871 4.423 -1.269 1.00 0.00 N ATOM 223 CA TYR A 12 1.655 2.974 -1.405 1.00 0.00 C ATOM 224 C TYR A 12 2.164 2.142 -0.243 1.00 0.00 C ATOM 225 O TYR A 12 1.373 1.494 0.443 1.00 0.00 O ATOM 226 CB TYR A 12 2.245 2.489 -2.723 1.00 0.00 C ATOM 227 CG TYR A 12 1.460 2.971 -3.920 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.071 2.935 -3.915 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.100 3.471 -5.044 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.657 3.381 -4.996 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.379 3.921 -6.133 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.001 3.874 -6.104 1.00 0.00 C ATOM 233 OH TYR A 12 -0.723 4.321 -7.187 1.00 0.00 O ATOM 0 H TYR A 12 1.099 4.979 -1.638 1.00 0.00 H new ATOM 0 HA TYR A 12 0.575 2.827 -1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.275 2.835 -2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.273 1.399 -2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.447 2.551 -3.049 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.179 3.509 -5.068 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.736 3.345 -4.976 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.891 4.307 -7.002 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.108 4.637 -7.882 1.00 0.00 H new ATOM 243 N TYR A 13 3.464 2.150 -0.028 1.00 0.00 N ATOM 244 CA TYR A 13 4.082 1.396 1.057 1.00 0.00 C ATOM 245 C TYR A 13 4.419 -0.024 0.616 1.00 0.00 C ATOM 246 O TYR A 13 5.588 -0.375 0.457 1.00 0.00 O ATOM 247 CB TYR A 13 3.200 1.372 2.321 1.00 0.00 C ATOM 248 CG TYR A 13 2.413 2.645 2.507 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.929 3.840 2.052 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.152 2.651 3.085 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.232 5.010 2.160 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.433 3.827 3.200 1.00 0.00 C ATOM 253 CZ TYR A 13 0.977 5.006 2.733 1.00 0.00 C ATOM 254 OH TYR A 13 0.270 6.182 2.844 1.00 0.00 O ATOM 0 H TYR A 13 4.126 2.677 -0.597 1.00 0.00 H new ATOM 0 HA TYR A 13 5.009 1.910 1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.511 0.529 2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.830 1.208 3.195 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.909 3.851 1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.727 1.727 3.449 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.661 5.933 1.799 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.548 3.822 3.652 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.595 6.005 3.269 1.00 0.00 H new ATOM 264 N ARG A 14 3.384 -0.838 0.415 1.00 0.00 N ATOM 265 CA ARG A 14 3.565 -2.221 -0.014 1.00 0.00 C ATOM 266 C ARG A 14 4.535 -2.960 0.906 1.00 0.00 C ATOM 267 O ARG A 14 5.751 -2.815 0.789 1.00 0.00 O ATOM 268 CB ARG A 14 4.072 -2.266 -1.458 1.00 0.00 C ATOM 269 CG ARG A 14 3.098 -2.921 -2.423 1.00 0.00 C ATOM 270 CD ARG A 14 2.840 -4.375 -2.059 1.00 0.00 C ATOM 271 NE ARG A 14 3.003 -5.264 -3.208 1.00 0.00 N ATOM 272 CZ ARG A 14 4.184 -5.633 -3.699 1.00 0.00 C ATOM 273 NH1 ARG A 14 5.308 -5.192 -3.147 1.00 0.00 N ATOM 274 NH2 ARG A 14 4.241 -6.446 -4.745 1.00 0.00 N ATOM 0 H ARG A 14 2.411 -0.562 0.543 1.00 0.00 H new ATOM 0 HA ARG A 14 2.598 -2.720 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.276 -1.250 -1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.018 -2.807 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.156 -2.372 -2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.496 -2.864 -3.436 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.525 -4.677 -1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.830 -4.476 -1.663 1.00 0.00 H new ATOM 0 HE ARG A 14 2.162 -5.623 -3.660 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.270 -4.567 -2.342 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.210 -5.478 -3.528 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.380 -6.788 -5.173 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.145 -6.729 -5.122 1.00 0.00 H new ATOM 288 N ARG A 15 3.987 -3.757 1.817 1.00 0.00 N ATOM 289 CA ARG A 15 4.803 -4.522 2.754 1.00 0.00 C ATOM 290 C ARG A 15 4.762 -6.016 2.437 1.00 0.00 C ATOM 291 O ARG A 15 5.584 -6.780 2.942 1.00 0.00 O ATOM 292 CB ARG A 15 4.329 -4.281 4.188 1.00 0.00 C ATOM 293 CG ARG A 15 4.256 -2.810 4.566 1.00 0.00 C ATOM 294 CD ARG A 15 4.410 -2.611 6.065 1.00 0.00 C ATOM 295 NE ARG A 15 5.801 -2.731 6.494 1.00 0.00 N ATOM 296 CZ ARG A 15 6.173 -2.919 7.758 1.00 0.00 C ATOM 297 NH1 ARG A 15 5.262 -3.007 8.719 1.00 0.00 N ATOM 298 NH2 ARG A 15 7.459 -3.017 8.065 1.00 0.00 N ATOM 0 H ARG A 15 2.982 -3.890 1.927 1.00 0.00 H new ATOM 0 HA ARG A 15 5.834 -4.182 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.344 -4.730 4.316 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.004 -4.791 4.875 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.038 -2.260 4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.302 -2.396 4.239 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.029 -1.628 6.341 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.803 -3.347 6.592 1.00 0.00 H new ATOM 0 HE ARG A 15 6.530 -2.667 5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.271 -2.931 8.491 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.553 -3.151 9.686 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.165 -2.948 7.332 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.742 -3.161 9.034 1.00 0.00 H new ATOM 312 N TYR A 16 3.814 -6.415 1.576 1.00 0.00 N ATOM 313 CA TYR A 16 3.652 -7.818 1.153 1.00 0.00 C ATOM 314 C TYR A 16 4.235 -8.797 2.188 1.00 0.00 C ATOM 315 O TYR A 16 4.122 -8.568 3.392 1.00 0.00 O ATOM 316 CB TYR A 16 4.343 -7.995 -0.197 1.00 0.00 C ATOM 317 CG TYR A 16 5.751 -7.476 -0.154 1.00 0.00 C ATOM 318 CD1 TYR A 16 5.994 -6.120 -0.273 1.00 0.00 C ATOM 319 CD2 TYR A 16 6.826 -8.326 0.055 1.00 0.00 C ATOM 320 CE1 TYR A 16 7.268 -5.618 -0.197 1.00 0.00 C ATOM 321 CE2 TYR A 16 8.111 -7.834 0.139 1.00 0.00 C ATOM 322 CZ TYR A 16 8.331 -6.476 0.011 1.00 0.00 C ATOM 323 OH TYR A 16 9.610 -5.977 0.093 1.00 0.00 O ATOM 0 H TYR A 16 3.139 -5.778 1.153 1.00 0.00 H new ATOM 0 HA TYR A 16 2.589 -8.044 1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.349 -9.050 -0.471 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.781 -7.469 -0.969 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.166 -5.444 -0.429 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.654 -9.388 0.153 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.440 -4.557 -0.299 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.940 -8.506 0.304 1.00 0.00 H new ATOM 0 HH TYR A 16 10.239 -6.713 0.242 1.00 0.00 H new ATOM 333 N ARG A 17 4.871 -9.875 1.712 1.00 0.00 N ATOM 334 CA ARG A 17 5.487 -10.870 2.589 1.00 0.00 C ATOM 335 C ARG A 17 4.651 -11.120 3.843 1.00 0.00 C ATOM 336 O ARG A 17 3.761 -11.995 3.796 1.00 0.00 O ATOM 337 CB ARG A 17 6.899 -10.415 2.976 1.00 0.00 C ATOM 338 CG ARG A 17 7.816 -11.555 3.383 1.00 0.00 C ATOM 339 CD ARG A 17 9.264 -11.262 3.024 1.00 0.00 C ATOM 340 NE ARG A 17 9.878 -10.320 3.956 1.00 0.00 N ATOM 341 CZ ARG A 17 11.174 -10.015 3.956 1.00 0.00 C ATOM 342 NH1 ARG A 17 11.994 -10.575 3.077 1.00 0.00 N ATOM 343 NH2 ARG A 17 11.651 -9.150 4.840 1.00 0.00 N ATOM 344 OXT ARG A 17 4.895 -10.439 4.861 1.00 0.00 O ATOM 0 H ARG A 17 4.971 -10.078 0.717 1.00 0.00 H new ATOM 0 HA ARG A 17 5.542 -11.811 2.041 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.344 -9.885 2.134 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.830 -9.704 3.799 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.733 -11.724 4.457 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.497 -12.473 2.890 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.832 -12.192 3.021 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.312 -10.856 2.014 1.00 0.00 H new ATOM 0 HE ARG A 17 9.279 -9.869 4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.633 -11.243 2.396 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.986 -10.338 3.082 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.025 -8.718 5.520 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.644 -8.916 4.840 1.00 0.00 H new TER 358 ARG A 17