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+ -105:sc= 0.00787 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 30:sc= -4.09 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 94:sc= 0.781 USER MOD Single : A 13 TYR OH : rot 93:sc= -1.81! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.910 -8.865 6.545 1.00 0.00 N ATOM 2 CA LYS A 1 -4.222 -8.437 5.156 1.00 0.00 C ATOM 3 C LYS A 1 -3.431 -7.191 4.772 1.00 0.00 C ATOM 4 O LYS A 1 -3.219 -6.299 5.593 1.00 0.00 O ATOM 5 CB LYS A 1 -5.726 -8.159 5.057 1.00 0.00 C ATOM 6 CG LYS A 1 -6.161 -7.645 3.694 1.00 0.00 C ATOM 7 CD LYS A 1 -7.673 -7.661 3.547 1.00 0.00 C ATOM 8 CE LYS A 1 -8.120 -6.919 2.295 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.131 -7.692 1.521 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.297 -9.705 6.520 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.421 -8.095 7.044 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.793 -9.095 7.044 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.939 -9.231 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.272 -9.075 5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.003 -7.428 5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.792 -6.629 3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.712 -8.259 2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.025 -8.692 3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.130 -7.204 4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.539 -5.953 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.255 -6.719 1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.409 -7.152 0.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.723 -8.603 1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.968 -7.861 2.115 1.00 0.00 H new ATOM 25 N TRP A 2 -3.001 -7.135 3.515 1.00 0.00 N ATOM 26 CA TRP A 2 -2.241 -6.006 3.010 1.00 0.00 C ATOM 27 C TRP A 2 -3.079 -4.722 3.050 1.00 0.00 C ATOM 28 O TRP A 2 -3.828 -4.496 4.000 1.00 0.00 O ATOM 29 CB TRP A 2 -1.805 -6.322 1.585 1.00 0.00 C ATOM 30 CG TRP A 2 -2.953 -6.420 0.641 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.267 -6.595 0.955 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.884 -6.345 -0.774 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.018 -6.631 -0.190 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.190 -6.480 -1.270 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.836 -6.174 -1.664 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.474 -6.449 -2.631 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.111 -6.143 -3.018 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.423 -6.279 -3.491 1.00 0.00 C ATOM 0 H TRP A 2 -3.170 -7.867 2.825 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.365 -5.841 3.637 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.120 -5.548 1.239 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.253 -7.262 1.578 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.658 -6.691 1.957 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.030 -6.751 -0.231 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.823 -6.067 -1.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.485 -6.555 -2.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.303 -6.012 -3.722 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.608 -6.249 -4.555 1.00 0.00 H new ATOM 49 N TYR A 3 -2.952 -3.886 2.018 1.00 0.00 N ATOM 50 CA TYR A 3 -3.701 -2.639 1.948 1.00 0.00 C ATOM 51 C TYR A 3 -4.071 -2.301 0.506 1.00 0.00 C ATOM 52 O TYR A 3 -4.163 -1.127 0.154 1.00 0.00 O ATOM 53 CB TYR A 3 -2.881 -1.493 2.556 1.00 0.00 C ATOM 54 CG TYR A 3 -1.852 -0.902 1.611 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.434 -1.595 0.482 1.00 0.00 C ATOM 56 CD2 TYR A 3 -1.301 0.347 1.853 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.498 -1.063 -0.379 1.00 0.00 C ATOM 58 CE2 TYR A 3 -0.366 0.891 0.995 1.00 0.00 C ATOM 59 CZ TYR A 3 0.034 0.182 -0.120 1.00 0.00 C ATOM 60 OH TYR A 3 0.968 0.716 -0.977 1.00 0.00 O ATOM 0 H TYR A 3 -2.337 -4.053 1.222 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.621 -2.767 2.519 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.561 -0.704 2.876 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.373 -1.857 3.449 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.850 -2.570 0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.608 0.903 2.726 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.184 -1.618 -1.251 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.051 1.867 1.195 1.00 0.00 H new ATOM 0 HH TYR A 3 0.807 0.383 -1.885 1.00 0.00 H new ATOM 70 N PHE A 4 -4.266 -3.337 -0.314 1.00 0.00 N ATOM 71 CA PHE A 4 -4.619 -3.195 -1.734 1.00 0.00 C ATOM 72 C PHE A 4 -4.002 -1.952 -2.391 1.00 0.00 C ATOM 73 O PHE A 4 -3.138 -2.075 -3.260 1.00 0.00 O ATOM 74 CB PHE A 4 -6.148 -3.239 -1.927 1.00 0.00 C ATOM 75 CG PHE A 4 -6.920 -2.045 -1.417 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.761 -1.573 -0.119 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.832 -1.409 -2.245 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.493 -0.490 0.333 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.569 -0.331 -1.794 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.400 0.128 -0.504 1.00 0.00 C ATOM 0 H PHE A 4 -4.183 -4.307 -0.011 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.182 -4.050 -2.250 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.356 -3.352 -2.991 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.530 -4.131 -1.431 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.059 -2.057 0.543 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.968 -1.761 -3.257 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.355 -0.128 1.341 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.277 0.152 -2.451 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.977 0.970 -0.150 1.00 0.00 H new ATOM 90 N ARG A 5 -4.427 -0.769 -1.973 1.00 0.00 N ATOM 91 CA ARG A 5 -3.901 0.473 -2.513 1.00 0.00 C ATOM 92 C ARG A 5 -3.736 1.484 -1.399 1.00 0.00 C ATOM 93 O ARG A 5 -2.620 1.843 -1.023 1.00 0.00 O ATOM 94 CB ARG A 5 -4.828 1.048 -3.586 1.00 0.00 C ATOM 95 CG ARG A 5 -5.528 -0.003 -4.434 1.00 0.00 C ATOM 96 CD ARG A 5 -4.673 -0.422 -5.620 1.00 0.00 C ATOM 97 NE ARG A 5 -5.481 -0.695 -6.805 1.00 0.00 N ATOM 98 CZ ARG A 5 -6.199 0.228 -7.440 1.00 0.00 C ATOM 99 NH1 ARG A 5 -6.206 1.485 -7.013 1.00 0.00 N ATOM 100 NH2 ARG A 5 -6.911 -0.106 -8.507 1.00 0.00 N ATOM 0 H ARG A 5 -5.141 -0.644 -1.255 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.935 0.260 -2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.582 1.670 -3.103 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.248 1.699 -4.240 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.754 -0.875 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.480 0.391 -4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.954 0.365 -5.845 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.100 -1.312 -5.358 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.496 -1.648 -7.167 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.659 1.748 -6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.759 2.187 -7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.908 -1.070 -8.841 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.462 0.601 -8.994 1.00 0.00 H new ATOM 114 N VAL A 6 -4.868 1.928 -0.874 1.00 0.00 N ATOM 115 CA VAL A 6 -4.899 2.898 0.211 1.00 0.00 C ATOM 116 C VAL A 6 -4.054 4.118 -0.124 1.00 0.00 C ATOM 117 O VAL A 6 -4.576 5.124 -0.589 1.00 0.00 O ATOM 118 CB VAL A 6 -4.436 2.249 1.547 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.162 3.290 2.626 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.477 1.253 2.031 1.00 0.00 C ATOM 0 H VAL A 6 -5.791 1.627 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.930 3.230 0.337 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.498 1.729 1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.842 2.791 3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.377 3.967 2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.071 3.858 2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.144 0.804 2.967 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.425 1.767 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.610 0.473 1.282 1.00 0.00 H new ATOM 130 N TYR A 7 -2.755 3.987 0.097 1.00 0.00 N ATOM 131 CA TYR A 7 -1.761 5.035 -0.177 1.00 0.00 C ATOM 132 C TYR A 7 -2.335 6.455 -0.210 1.00 0.00 C ATOM 133 O TYR A 7 -1.899 7.333 0.535 1.00 0.00 O ATOM 134 CB TYR A 7 -1.046 4.707 -1.496 1.00 0.00 C ATOM 135 CG TYR A 7 -1.314 5.659 -2.651 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.532 5.638 -3.332 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.345 6.565 -3.070 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.770 6.491 -4.394 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.581 7.422 -4.128 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.793 7.381 -4.786 1.00 0.00 C ATOM 141 OH TYR A 7 -2.027 8.232 -5.842 1.00 0.00 O ATOM 0 H TYR A 7 -2.345 3.135 0.480 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.058 5.034 0.656 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.028 4.686 -1.309 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.336 3.702 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.301 4.945 -3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.607 6.599 -2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.716 6.460 -4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.181 8.122 -4.439 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.239 8.795 -5.989 1.00 0.00 H new ATOM 151 N TYR A 8 -3.287 6.657 -1.102 1.00 0.00 N ATOM 152 CA TYR A 8 -3.943 7.941 -1.316 1.00 0.00 C ATOM 153 C TYR A 8 -2.951 9.087 -1.114 1.00 0.00 C ATOM 154 O TYR A 8 -1.890 9.084 -1.735 1.00 0.00 O ATOM 155 CB TYR A 8 -5.182 8.046 -0.427 1.00 0.00 C ATOM 156 CG TYR A 8 -5.019 7.465 0.968 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.112 7.998 1.878 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.784 6.378 1.370 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.972 7.460 3.143 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.651 5.838 2.633 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.745 6.382 3.516 1.00 0.00 C ATOM 162 OH TYR A 8 -4.608 5.846 4.777 1.00 0.00 O ATOM 0 H TYR A 8 -3.636 5.919 -1.713 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.288 8.016 -2.347 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.459 9.096 -0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.010 7.539 -0.922 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.508 8.846 1.591 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.496 5.947 0.682 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.260 7.883 3.836 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.255 4.992 2.928 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.226 5.092 4.881 1.00 0.00 H new ATOM 172 N ARG A 9 -3.250 10.041 -0.238 1.00 0.00 N ATOM 173 CA ARG A 9 -2.312 11.122 0.019 1.00 0.00 C ATOM 174 C ARG A 9 -1.158 10.561 0.840 1.00 0.00 C ATOM 175 O ARG A 9 -0.892 11.013 1.953 1.00 0.00 O ATOM 176 CB ARG A 9 -2.999 12.266 0.771 1.00 0.00 C ATOM 177 CG ARG A 9 -3.514 11.866 2.146 1.00 0.00 C ATOM 178 CD ARG A 9 -4.660 12.757 2.596 1.00 0.00 C ATOM 179 NE ARG A 9 -4.608 13.031 4.030 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.647 13.463 4.742 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.820 13.670 4.159 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.511 13.687 6.043 1.00 0.00 N ATOM 0 H ARG A 9 -4.118 10.087 0.296 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.941 11.525 -0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.296 13.092 0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.832 12.635 0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.847 10.828 2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.702 11.924 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.626 13.697 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.609 12.279 2.352 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.723 12.883 4.515 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.930 13.498 3.160 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.612 14.001 4.710 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.611 13.528 6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.306 14.018 6.589 1.00 0.00 H new ATOM 196 N GLY A 10 -0.509 9.533 0.295 1.00 0.00 N ATOM 197 CA GLY A 10 0.568 8.881 0.998 1.00 0.00 C ATOM 198 C GLY A 10 1.758 8.547 0.136 1.00 0.00 C ATOM 199 O GLY A 10 2.549 9.420 -0.219 1.00 0.00 O ATOM 0 H GLY A 10 -0.716 9.144 -0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.895 9.524 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.190 7.963 1.447 1.00 0.00 H new ATOM 203 N ILE A 11 1.888 7.260 -0.178 1.00 0.00 N ATOM 204 CA ILE A 11 2.994 6.756 -0.978 1.00 0.00 C ATOM 205 C ILE A 11 3.023 5.231 -0.962 1.00 0.00 C ATOM 206 O ILE A 11 3.852 4.622 -0.292 1.00 0.00 O ATOM 207 CB ILE A 11 4.354 7.303 -0.471 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.419 7.198 -1.569 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.817 6.595 0.798 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.384 5.887 -2.325 1.00 0.00 C ATOM 0 H ILE A 11 1.228 6.540 0.116 1.00 0.00 H new ATOM 0 HA ILE A 11 2.838 7.102 -2.000 1.00 0.00 H new ATOM 0 HB ILE A 11 4.210 8.354 -0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.284 8.018 -2.274 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.405 7.323 -1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.773 7.009 1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.077 6.739 1.586 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.932 5.530 0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.165 5.884 -3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.550 5.063 -1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.412 5.769 -2.803 1.00 0.00 H new ATOM 222 N TYR A 12 2.105 4.624 -1.701 1.00 0.00 N ATOM 223 CA TYR A 12 2.000 3.165 -1.783 1.00 0.00 C ATOM 224 C TYR A 12 3.051 2.486 -0.917 1.00 0.00 C ATOM 225 O TYR A 12 4.195 2.285 -1.327 1.00 0.00 O ATOM 226 CB TYR A 12 2.106 2.703 -3.234 1.00 0.00 C ATOM 227 CG TYR A 12 0.864 3.016 -4.028 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.364 2.498 -3.643 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.913 3.833 -5.149 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.512 2.786 -4.349 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.234 4.127 -5.865 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.444 3.601 -5.462 1.00 0.00 C ATOM 233 OH TYR A 12 -2.587 3.890 -6.170 1.00 0.00 O ATOM 0 H TYR A 12 1.412 5.122 -2.260 1.00 0.00 H new ATOM 0 HA TYR A 12 1.022 2.874 -1.400 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.965 3.183 -3.704 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.288 1.629 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.421 1.858 -2.775 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.859 4.245 -5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.460 2.376 -4.033 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.182 4.765 -6.735 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.966 4.735 -5.849 1.00 0.00 H new ATOM 243 N TYR A 13 2.646 2.189 0.303 1.00 0.00 N ATOM 244 CA TYR A 13 3.518 1.586 1.300 1.00 0.00 C ATOM 245 C TYR A 13 3.742 0.097 1.046 1.00 0.00 C ATOM 246 O TYR A 13 4.846 -0.329 0.711 1.00 0.00 O ATOM 247 CB TYR A 13 2.911 1.796 2.684 1.00 0.00 C ATOM 248 CG TYR A 13 2.058 3.032 2.740 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.528 4.230 2.213 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.777 3.007 3.280 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.756 5.356 2.232 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.003 4.142 3.302 1.00 0.00 C ATOM 253 CZ TYR A 13 0.489 5.317 2.778 1.00 0.00 C ATOM 254 OH TYR A 13 -0.287 6.451 2.798 1.00 0.00 O ATOM 0 H TYR A 13 1.697 2.359 0.635 1.00 0.00 H new ATOM 0 HA TYR A 13 4.492 2.071 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.310 0.927 2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.709 1.872 3.423 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.518 4.270 1.783 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.388 2.085 3.688 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.137 6.278 1.819 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.995 4.111 3.728 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.859 6.470 2.002 1.00 0.00 H new ATOM 264 N ARG A 14 2.682 -0.684 1.226 1.00 0.00 N ATOM 265 CA ARG A 14 2.740 -2.131 1.039 1.00 0.00 C ATOM 266 C ARG A 14 3.207 -2.496 -0.372 1.00 0.00 C ATOM 267 O ARG A 14 3.839 -1.691 -1.053 1.00 0.00 O ATOM 268 CB ARG A 14 1.367 -2.745 1.327 1.00 0.00 C ATOM 269 CG ARG A 14 1.401 -3.849 2.373 1.00 0.00 C ATOM 270 CD ARG A 14 2.022 -3.362 3.673 1.00 0.00 C ATOM 271 NE ARG A 14 1.511 -4.093 4.832 1.00 0.00 N ATOM 272 CZ ARG A 14 0.309 -3.890 5.365 1.00 0.00 C ATOM 273 NH1 ARG A 14 -0.512 -2.986 4.847 1.00 0.00 N ATOM 274 NH2 ARG A 14 -0.074 -4.595 6.421 1.00 0.00 N ATOM 0 H ARG A 14 1.764 -0.336 1.504 1.00 0.00 H new ATOM 0 HA ARG A 14 3.470 -2.537 1.739 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.690 -1.959 1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.956 -3.146 0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.388 -4.204 2.562 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.970 -4.697 1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.105 -3.475 3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.818 -2.298 3.796 1.00 0.00 H new ATOM 0 HE ARG A 14 2.111 -4.800 5.257 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.223 -2.441 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.432 -2.836 5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.553 -5.292 6.824 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.995 -4.440 6.831 1.00 0.00 H new ATOM 288 N ARG A 15 2.897 -3.726 -0.794 1.00 0.00 N ATOM 289 CA ARG A 15 3.282 -4.223 -2.115 1.00 0.00 C ATOM 290 C ARG A 15 4.731 -4.694 -2.107 1.00 0.00 C ATOM 291 O ARG A 15 5.658 -3.889 -2.205 1.00 0.00 O ATOM 292 CB ARG A 15 3.078 -3.157 -3.196 1.00 0.00 C ATOM 293 CG ARG A 15 1.711 -2.494 -3.150 1.00 0.00 C ATOM 294 CD ARG A 15 0.601 -3.476 -3.495 1.00 0.00 C ATOM 295 NE ARG A 15 0.949 -4.318 -4.641 1.00 0.00 N ATOM 296 CZ ARG A 15 1.129 -5.638 -4.576 1.00 0.00 C ATOM 297 NH1 ARG A 15 0.992 -6.287 -3.425 1.00 0.00 N ATOM 298 NH2 ARG A 15 1.443 -6.315 -5.672 1.00 0.00 N ATOM 0 H ARG A 15 2.376 -4.400 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 15 2.636 -5.069 -2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.847 -2.392 -3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.218 -3.614 -4.176 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.538 -2.083 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.688 -1.658 -3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.394 -4.107 -2.631 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.314 -2.926 -3.714 1.00 0.00 H new ATOM 0 HE ARG A 15 1.061 -3.866 -5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.746 -5.776 -2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.132 -7.297 -3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.546 -5.826 -6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.581 -7.325 -5.626 1.00 0.00 H new ATOM 312 N TYR A 16 4.916 -6.006 -1.986 1.00 0.00 N ATOM 313 CA TYR A 16 6.250 -6.600 -1.957 1.00 0.00 C ATOM 314 C TYR A 16 7.116 -6.079 -3.101 1.00 0.00 C ATOM 315 O TYR A 16 8.339 -5.998 -2.981 1.00 0.00 O ATOM 316 CB TYR A 16 6.150 -8.125 -2.035 1.00 0.00 C ATOM 317 CG TYR A 16 5.371 -8.620 -3.233 1.00 0.00 C ATOM 318 CD1 TYR A 16 5.875 -8.477 -4.520 1.00 0.00 C ATOM 319 CD2 TYR A 16 4.130 -9.227 -3.076 1.00 0.00 C ATOM 320 CE1 TYR A 16 5.165 -8.926 -5.618 1.00 0.00 C ATOM 321 CE2 TYR A 16 3.416 -9.680 -4.169 1.00 0.00 C ATOM 322 CZ TYR A 16 3.937 -9.527 -5.438 1.00 0.00 C ATOM 323 OH TYR A 16 3.228 -9.974 -6.528 1.00 0.00 O ATOM 0 H TYR A 16 4.155 -6.681 -1.906 1.00 0.00 H new ATOM 0 HA TYR A 16 6.722 -6.315 -1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.155 -8.546 -2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.677 -8.497 -1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.837 -8.008 -4.665 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.718 -9.346 -2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.570 -8.807 -6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.454 -10.152 -4.031 1.00 0.00 H new ATOM 0 HH TYR A 16 2.385 -10.373 -6.228 1.00 0.00 H new ATOM 333 N ARG A 17 6.475 -5.729 -4.211 1.00 0.00 N ATOM 334 CA ARG A 17 7.191 -5.218 -5.375 1.00 0.00 C ATOM 335 C ARG A 17 7.815 -3.858 -5.077 1.00 0.00 C ATOM 336 O ARG A 17 8.461 -3.293 -5.986 1.00 0.00 O ATOM 337 CB ARG A 17 6.245 -5.107 -6.573 1.00 0.00 C ATOM 338 CG ARG A 17 5.084 -4.151 -6.346 1.00 0.00 C ATOM 339 CD ARG A 17 5.500 -2.705 -6.572 1.00 0.00 C ATOM 340 NE ARG A 17 5.683 -1.987 -5.313 1.00 0.00 N ATOM 341 CZ ARG A 17 6.392 -0.866 -5.195 1.00 0.00 C ATOM 342 NH1 ARG A 17 6.984 -0.331 -6.254 1.00 0.00 N ATOM 343 NH2 ARG A 17 6.508 -0.278 -4.011 1.00 0.00 N ATOM 344 OXT ARG A 17 7.653 -3.371 -3.940 1.00 0.00 O ATOM 0 H ARG A 17 5.464 -5.789 -4.330 1.00 0.00 H new ATOM 0 HA ARG A 17 7.990 -5.919 -5.615 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.812 -4.777 -7.443 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.850 -6.096 -6.806 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.265 -4.405 -7.020 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.708 -4.268 -5.329 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.428 -2.679 -7.143 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.743 -2.199 -7.172 1.00 0.00 H new ATOM 0 HE ARG A 17 5.242 -2.367 -4.475 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.898 -0.778 -7.167 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.525 0.528 -6.156 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.054 -0.685 -3.193 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.051 0.581 -3.919 1.00 0.00 H new TER 358 ARG A 17