USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 1 LYS H1 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.177 (180deg=-0.177) USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0305) 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 15 LYS NZ :NH3+ 167:sc= -0.0267 (180deg=-0.218) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.957 0.475 1.809 1.00 0.00 N ATOM 2 CA LYS A 1 -12.259 -0.908 1.500 1.00 0.00 C ATOM 3 C LYS A 1 -11.365 -1.434 0.379 1.00 0.00 C ATOM 4 O LYS A 1 -11.484 -2.597 -0.036 1.00 0.00 O ATOM 5 CB LYS A 1 -13.739 -1.082 1.128 1.00 0.00 C ATOM 6 CG LYS A 1 -14.203 -0.238 -0.058 1.00 0.00 C ATOM 7 CD LYS A 1 -15.635 -0.569 -0.471 1.00 0.00 C ATOM 8 CE LYS A 1 -16.661 -0.283 0.627 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.728 1.144 0.984 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.580 0.804 2.574 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.059 -1.493 2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.922 -2.133 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.349 -0.832 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.136 0.819 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.535 -0.402 -0.903 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.893 0.008 -1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.692 -1.622 -0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.644 -0.617 0.296 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.409 -0.864 1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.495 1.295 1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.824 1.439 1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.912 1.707 0.129 1.00 0.00 H new ATOM 23 N TRP A 2 -10.468 -0.609 -0.111 1.00 0.00 N ATOM 24 CA TRP A 2 -9.619 -1.036 -1.183 1.00 0.00 C ATOM 25 C TRP A 2 -8.208 -1.227 -0.668 1.00 0.00 C ATOM 26 O TRP A 2 -7.645 -0.332 -0.041 1.00 0.00 O ATOM 27 CB TRP A 2 -9.628 -0.032 -2.337 1.00 0.00 C ATOM 28 CG TRP A 2 -9.061 -0.600 -3.615 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.754 -0.838 -3.901 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.796 -1.001 -4.776 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.629 -1.366 -5.159 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.862 -1.466 -5.721 1.00 0.00 C ATOM 33 CE3 TRP A 2 -11.148 -1.011 -5.110 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -9.238 -1.934 -6.971 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -11.519 -1.476 -6.354 1.00 0.00 C ATOM 36 CH2 TRP A 2 -10.566 -1.931 -7.269 1.00 0.00 C ATOM 0 H TRP A 2 -10.314 0.346 0.214 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.000 -1.983 -1.565 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.651 0.300 -2.515 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.053 0.848 -2.050 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.930 -0.639 -3.231 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.752 -1.640 -5.602 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.891 -0.661 -4.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.505 -2.287 -7.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.564 -1.489 -6.626 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.891 -2.289 -8.235 1.00 0.00 H new ATOM 47 N CYS A 3 -7.655 -2.373 -0.910 1.00 0.00 N ATOM 48 CA CYS A 3 -6.306 -2.657 -0.506 1.00 0.00 C ATOM 49 C CYS A 3 -5.407 -2.742 -1.716 1.00 0.00 C ATOM 50 O CYS A 3 -5.716 -3.430 -2.690 1.00 0.00 O ATOM 51 CB CYS A 3 -6.242 -3.932 0.316 1.00 0.00 C ATOM 52 SG CYS A 3 -7.162 -3.855 1.894 1.00 0.00 S ATOM 0 H CYS A 3 -8.122 -3.141 -1.393 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.954 -1.842 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.635 -4.755 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.198 -4.162 0.528 1.00 0.00 H new ATOM 57 N PHE A 4 -4.325 -2.033 -1.662 1.00 0.00 N ATOM 58 CA PHE A 4 -3.378 -1.961 -2.739 1.00 0.00 C ATOM 59 C PHE A 4 -1.976 -2.132 -2.199 1.00 0.00 C ATOM 60 O PHE A 4 -1.764 -2.080 -0.989 1.00 0.00 O ATOM 61 CB PHE A 4 -3.540 -0.627 -3.505 1.00 0.00 C ATOM 62 CG PHE A 4 -3.629 0.601 -2.628 1.00 0.00 C ATOM 63 CD1 PHE A 4 -4.859 1.168 -2.338 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.501 1.176 -2.092 1.00 0.00 C ATOM 65 CE1 PHE A 4 -4.956 2.275 -1.534 1.00 0.00 C ATOM 66 CE2 PHE A 4 -2.595 2.289 -1.288 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.823 2.838 -1.009 1.00 0.00 C ATOM 0 H PHE A 4 -4.065 -1.473 -0.850 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.566 -2.769 -3.446 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.696 -0.510 -4.185 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.439 -0.684 -4.119 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.756 0.731 -2.752 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.531 0.750 -2.304 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.924 2.702 -1.315 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.701 2.732 -0.875 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.895 3.711 -0.377 1.00 0.00 H new ATOM 77 N ARG A 5 -1.032 -2.341 -3.062 1.00 0.00 N ATOM 78 CA ARG A 5 0.324 -2.541 -2.635 1.00 0.00 C ATOM 79 C ARG A 5 1.129 -1.276 -2.840 1.00 0.00 C ATOM 80 O ARG A 5 1.178 -0.724 -3.945 1.00 0.00 O ATOM 81 CB ARG A 5 0.963 -3.713 -3.375 1.00 0.00 C ATOM 82 CG ARG A 5 2.364 -4.059 -2.890 1.00 0.00 C ATOM 83 CD ARG A 5 2.932 -5.262 -3.625 1.00 0.00 C ATOM 84 NE ARG A 5 3.123 -5.007 -5.052 1.00 0.00 N ATOM 85 CZ ARG A 5 3.473 -5.924 -5.964 1.00 0.00 C ATOM 86 NH1 ARG A 5 3.753 -7.175 -5.599 1.00 0.00 N ATOM 87 NH2 ARG A 5 3.585 -5.572 -7.237 1.00 0.00 N ATOM 0 H ARG A 5 -1.173 -2.378 -4.072 1.00 0.00 H new ATOM 0 HA ARG A 5 0.317 -2.781 -1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.325 -4.590 -3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.005 -3.479 -4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.021 -3.201 -3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.338 -4.265 -1.820 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.887 -5.540 -3.178 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.261 -6.112 -3.498 1.00 0.00 H new ATOM 0 HE ARG A 5 2.978 -4.052 -5.380 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.702 -7.443 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.018 -7.864 -6.303 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.405 -4.608 -7.517 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.851 -6.265 -7.936 1.00 0.00 H new ATOM 101 N VAL A 6 1.715 -0.807 -1.781 1.00 0.00 N ATOM 102 CA VAL A 6 2.558 0.352 -1.824 1.00 0.00 C ATOM 103 C VAL A 6 3.980 -0.098 -1.643 1.00 0.00 C ATOM 104 O VAL A 6 4.284 -0.824 -0.697 1.00 0.00 O ATOM 105 CB VAL A 6 2.208 1.363 -0.701 1.00 0.00 C ATOM 106 CG1 VAL A 6 3.124 2.579 -0.750 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.768 1.797 -0.805 1.00 0.00 C ATOM 0 H VAL A 6 1.622 -1.221 -0.853 1.00 0.00 H new ATOM 0 HA VAL A 6 2.412 0.851 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 6 2.356 0.860 0.255 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.855 3.270 0.049 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.158 2.261 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.015 3.078 -1.713 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.543 2.506 -0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.600 2.272 -1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.118 0.927 -0.711 1.00 0.00 H new ATOM 117 N CYS A 7 4.831 0.288 -2.535 1.00 0.00 N ATOM 118 CA CYS A 7 6.212 -0.044 -2.420 1.00 0.00 C ATOM 119 C CYS A 7 7.007 1.196 -2.099 1.00 0.00 C ATOM 120 O CYS A 7 6.979 2.184 -2.838 1.00 0.00 O ATOM 121 CB CYS A 7 6.720 -0.750 -3.675 1.00 0.00 C ATOM 122 SG CYS A 7 5.923 -2.375 -3.975 1.00 0.00 S ATOM 0 H CYS A 7 4.591 0.839 -3.359 1.00 0.00 H new ATOM 0 HA CYS A 7 6.342 -0.750 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.550 -0.106 -4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.797 -0.893 -3.591 1.00 0.00 H new ATOM 127 N TYR A 8 7.657 1.161 -0.975 1.00 0.00 N ATOM 128 CA TYR A 8 8.446 2.250 -0.481 1.00 0.00 C ATOM 129 C TYR A 8 9.832 1.758 -0.139 1.00 0.00 C ATOM 130 O TYR A 8 9.995 0.966 0.771 1.00 0.00 O ATOM 131 CB TYR A 8 7.765 2.850 0.758 1.00 0.00 C ATOM 132 CG TYR A 8 8.576 3.897 1.492 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.758 5.161 0.964 1.00 0.00 C ATOM 134 CD2 TYR A 8 9.141 3.618 2.731 1.00 0.00 C ATOM 135 CE1 TYR A 8 9.473 6.117 1.642 1.00 0.00 C ATOM 136 CE2 TYR A 8 9.862 4.566 3.413 1.00 0.00 C ATOM 137 CZ TYR A 8 10.024 5.815 2.866 1.00 0.00 C ATOM 138 OH TYR A 8 10.734 6.765 3.546 1.00 0.00 O ATOM 0 H TYR A 8 7.653 0.349 -0.357 1.00 0.00 H new ATOM 0 HA TYR A 8 8.531 3.022 -1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.817 3.294 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.530 2.042 1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.331 5.401 0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.010 2.638 3.165 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.602 7.101 1.217 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.299 4.331 4.373 1.00 0.00 H new ATOM 0 HH TYR A 8 11.054 6.390 4.393 1.00 0.00 H new ATOM 148 N ARG A 9 10.807 2.174 -0.929 1.00 0.00 N ATOM 149 CA ARG A 9 12.229 1.853 -0.726 1.00 0.00 C ATOM 150 C ARG A 9 12.504 0.345 -0.782 1.00 0.00 C ATOM 151 O ARG A 9 13.503 -0.138 -0.251 1.00 0.00 O ATOM 152 CB ARG A 9 12.764 2.471 0.580 1.00 0.00 C ATOM 153 CG ARG A 9 12.670 3.986 0.612 1.00 0.00 C ATOM 154 CD ARG A 9 13.395 4.580 1.809 1.00 0.00 C ATOM 155 NE ARG A 9 13.408 6.052 1.747 1.00 0.00 N ATOM 156 CZ ARG A 9 14.127 6.866 2.534 1.00 0.00 C ATOM 157 NH1 ARG A 9 14.850 6.378 3.537 1.00 0.00 N ATOM 158 NH2 ARG A 9 14.092 8.176 2.330 1.00 0.00 N ATOM 0 H ARG A 9 10.640 2.757 -1.749 1.00 0.00 H new ATOM 0 HA ARG A 9 12.772 2.302 -1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.206 2.062 1.422 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.805 2.176 0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.093 4.394 -0.306 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.622 4.283 0.640 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.909 4.256 2.729 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.418 4.206 1.840 1.00 0.00 H new ATOM 0 HE ARG A 9 12.817 6.492 1.042 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.862 5.374 3.715 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.392 7.008 4.128 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.520 8.560 1.578 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.637 8.800 2.926 1.00 0.00 H new ATOM 172 N GLY A 10 11.647 -0.373 -1.479 1.00 0.00 N ATOM 173 CA GLY A 10 11.794 -1.808 -1.590 1.00 0.00 C ATOM 174 C GLY A 10 10.877 -2.538 -0.638 1.00 0.00 C ATOM 175 O GLY A 10 10.767 -3.767 -0.668 1.00 0.00 O ATOM 0 H GLY A 10 10.844 0.013 -1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.579 -2.118 -2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.828 -2.085 -1.384 1.00 0.00 H new ATOM 179 N ILE A 11 10.231 -1.789 0.218 1.00 0.00 N ATOM 180 CA ILE A 11 9.300 -2.331 1.181 1.00 0.00 C ATOM 181 C ILE A 11 7.906 -2.243 0.595 1.00 0.00 C ATOM 182 O ILE A 11 7.372 -1.150 0.415 1.00 0.00 O ATOM 183 CB ILE A 11 9.325 -1.509 2.490 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.756 -1.387 3.006 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.425 -2.155 3.550 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.913 -0.366 4.101 1.00 0.00 C ATOM 0 H ILE A 11 10.336 -0.776 0.269 1.00 0.00 H new ATOM 0 HA ILE A 11 9.578 -3.362 1.402 1.00 0.00 H new ATOM 0 HB ILE A 11 8.942 -0.510 2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.085 -2.358 3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.412 -1.123 2.177 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.456 -1.562 4.464 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.401 -2.198 3.180 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.778 -3.165 3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.955 -0.332 4.420 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.615 0.615 3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.283 -0.640 4.947 1.00 0.00 H new ATOM 198 N CYS A 12 7.341 -3.351 0.270 1.00 0.00 N ATOM 199 CA CYS A 12 6.017 -3.372 -0.283 1.00 0.00 C ATOM 200 C CYS A 12 5.029 -3.838 0.765 1.00 0.00 C ATOM 201 O CYS A 12 5.165 -4.931 1.329 1.00 0.00 O ATOM 202 CB CYS A 12 5.956 -4.242 -1.535 1.00 0.00 C ATOM 203 SG CYS A 12 7.053 -3.685 -2.900 1.00 0.00 S ATOM 0 H CYS A 12 7.773 -4.269 0.376 1.00 0.00 H new ATOM 0 HA CYS A 12 5.747 -2.360 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.222 -5.264 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.928 -4.265 -1.897 1.00 0.00 H new ATOM 208 N TYR A 13 4.064 -3.005 1.055 1.00 0.00 N ATOM 209 CA TYR A 13 3.089 -3.306 2.055 1.00 0.00 C ATOM 210 C TYR A 13 1.695 -3.156 1.495 1.00 0.00 C ATOM 211 O TYR A 13 1.470 -2.389 0.546 1.00 0.00 O ATOM 212 CB TYR A 13 3.302 -2.450 3.326 1.00 0.00 C ATOM 213 CG TYR A 13 3.284 -0.935 3.128 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.426 -0.247 2.727 1.00 0.00 C ATOM 215 CD2 TYR A 13 2.135 -0.196 3.374 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.419 1.126 2.577 1.00 0.00 C ATOM 217 CE2 TYR A 13 2.120 1.174 3.223 1.00 0.00 C ATOM 218 CZ TYR A 13 3.260 1.830 2.825 1.00 0.00 C ATOM 219 OH TYR A 13 3.243 3.197 2.681 1.00 0.00 O ATOM 0 H TYR A 13 3.937 -2.100 0.601 1.00 0.00 H new ATOM 0 HA TYR A 13 3.213 -4.346 2.355 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.529 -2.711 4.049 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.259 -2.727 3.769 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.334 -0.797 2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.236 -0.704 3.690 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.315 1.644 2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.215 1.730 3.417 1.00 0.00 H new ATOM 0 HH TYR A 13 2.349 3.537 2.893 1.00 0.00 H new ATOM 229 N ARG A 14 0.780 -3.890 2.062 1.00 0.00 N ATOM 230 CA ARG A 14 -0.587 -3.905 1.624 1.00 0.00 C ATOM 231 C ARG A 14 -1.338 -2.816 2.374 1.00 0.00 C ATOM 232 O ARG A 14 -1.770 -3.010 3.514 1.00 0.00 O ATOM 233 CB ARG A 14 -1.197 -5.283 1.920 1.00 0.00 C ATOM 234 CG ARG A 14 -2.561 -5.556 1.306 1.00 0.00 C ATOM 235 CD ARG A 14 -2.498 -5.664 -0.212 1.00 0.00 C ATOM 236 NE ARG A 14 -3.789 -6.094 -0.755 1.00 0.00 N ATOM 237 CZ ARG A 14 -4.066 -6.355 -2.037 1.00 0.00 C ATOM 238 NH1 ARG A 14 -3.107 -6.349 -2.959 1.00 0.00 N ATOM 239 NH2 ARG A 14 -5.310 -6.682 -2.382 1.00 0.00 N ATOM 0 H ARG A 14 0.966 -4.505 2.854 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.653 -3.720 0.552 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.504 -6.048 1.570 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.278 -5.397 3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.964 -6.481 1.718 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.249 -4.757 1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.221 -4.700 -0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.722 -6.374 -0.499 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.553 -6.205 -0.088 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.144 -6.143 -2.692 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.334 -6.550 -3.933 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.040 -6.731 -1.671 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.533 -6.883 -3.357 1.00 0.00 H new ATOM 253 N LYS A 15 -1.420 -1.675 1.770 1.00 0.00 N ATOM 254 CA LYS A 15 -2.074 -0.537 2.364 1.00 0.00 C ATOM 255 C LYS A 15 -3.532 -0.545 1.945 1.00 0.00 C ATOM 256 O LYS A 15 -3.856 -0.887 0.809 1.00 0.00 O ATOM 257 CB LYS A 15 -1.382 0.754 1.920 1.00 0.00 C ATOM 258 CG LYS A 15 -1.874 2.018 2.609 1.00 0.00 C ATOM 259 CD LYS A 15 -1.131 3.238 2.095 1.00 0.00 C ATOM 260 CE LYS A 15 -1.574 4.509 2.794 1.00 0.00 C ATOM 261 NZ LYS A 15 -1.283 4.480 4.238 1.00 0.00 N ATOM 0 H LYS A 15 -1.034 -1.497 0.843 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.013 -0.591 3.451 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.311 0.654 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.516 0.869 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.943 2.139 2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.733 1.928 3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.060 3.098 2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.296 3.338 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.073 5.364 2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.644 4.650 2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.395 5.435 4.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.942 3.829 4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.307 4.155 4.389 1.00 0.00 H new ATOM 275 N CYS A 16 -4.398 -0.199 2.840 1.00 0.00 N ATOM 276 CA CYS A 16 -5.806 -0.233 2.563 1.00 0.00 C ATOM 277 C CYS A 16 -6.429 1.124 2.788 1.00 0.00 C ATOM 278 O CYS A 16 -6.259 1.729 3.852 1.00 0.00 O ATOM 279 CB CYS A 16 -6.500 -1.294 3.422 1.00 0.00 C ATOM 280 SG CYS A 16 -5.855 -2.994 3.193 1.00 0.00 S ATOM 0 H CYS A 16 -4.157 0.114 3.780 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.940 -0.500 1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.398 -1.018 4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.566 -1.289 3.193 1.00 0.00 H new ATOM 285 N ARG A 17 -7.121 1.606 1.792 1.00 0.00 N ATOM 286 CA ARG A 17 -7.814 2.858 1.866 1.00 0.00 C ATOM 287 C ARG A 17 -9.293 2.555 1.865 1.00 0.00 C ATOM 288 O ARG A 17 -9.864 2.187 0.830 1.00 0.00 O ATOM 289 CB ARG A 17 -7.436 3.754 0.679 1.00 0.00 C ATOM 290 CG ARG A 17 -8.043 5.153 0.711 1.00 0.00 C ATOM 291 CD ARG A 17 -7.568 5.974 -0.479 1.00 0.00 C ATOM 292 NE ARG A 17 -8.117 7.341 -0.487 1.00 0.00 N ATOM 293 CZ ARG A 17 -7.921 8.237 -1.470 1.00 0.00 C ATOM 294 NH1 ARG A 17 -7.197 7.919 -2.535 1.00 0.00 N ATOM 295 NH2 ARG A 17 -8.452 9.449 -1.386 1.00 0.00 N ATOM 0 H ARG A 17 -7.219 1.131 0.894 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.540 3.397 2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.350 3.846 0.643 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.745 3.261 -0.243 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.131 5.083 0.700 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.765 5.654 1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.479 6.025 -0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.854 5.468 -1.401 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.686 7.628 0.309 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.785 6.989 -2.612 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.053 8.604 -3.277 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.012 9.705 -0.573 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.300 10.125 -2.134 1.00 0.00 H new ATOM 309 N GLY A 18 -9.881 2.600 3.035 1.00 0.00 N ATOM 310 CA GLY A 18 -11.282 2.319 3.185 1.00 0.00 C ATOM 311 C GLY A 18 -11.575 0.846 3.008 1.00 0.00 C ATOM 312 O GLY A 18 -11.432 0.050 3.950 1.00 0.00 O ATOM 0 H GLY A 18 -9.402 2.832 3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.615 2.641 4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.850 2.894 2.454 1.00 0.00 H new TER 316 GLY A 18