USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 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 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.135 (180deg=-0.135) 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+ 165:sc= -0.0258 (180deg=-0.255) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.666 0.112 1.475 1.00 0.00 N ATOM 2 CA ARG A 1 12.669 1.568 1.440 1.00 0.00 C ATOM 3 C ARG A 1 11.450 2.092 0.699 1.00 0.00 C ATOM 4 O ARG A 1 11.181 3.294 0.703 1.00 0.00 O ATOM 5 CB ARG A 1 13.942 2.098 0.747 1.00 0.00 C ATOM 6 CG ARG A 1 14.100 1.610 -0.688 1.00 0.00 C ATOM 7 CD ARG A 1 15.269 2.250 -1.410 1.00 0.00 C ATOM 8 NE ARG A 1 15.403 1.699 -2.772 1.00 0.00 N ATOM 9 CZ ARG A 1 15.759 2.381 -3.870 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.099 3.658 -3.789 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.792 1.763 -5.049 1.00 0.00 N ATOM 0 H3 ARG A 1 13.507 -0.225 1.986 1.00 0.00 H new ATOM 0 HA ARG A 1 12.646 1.920 2.471 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.922 3.188 0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.815 1.793 1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.231 0.528 -0.685 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.183 1.818 -1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.125 3.329 -1.461 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.188 2.077 -0.850 1.00 0.00 H new ATOM 0 HE ARG A 1 15.206 0.705 -2.889 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.092 4.131 -2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.368 4.168 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.547 0.775 -5.114 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.062 2.278 -5.887 1.00 0.00 H new ATOM 25 N TRP A 2 10.722 1.207 0.060 1.00 0.00 N ATOM 26 CA TRP A 2 9.623 1.632 -0.766 1.00 0.00 C ATOM 27 C TRP A 2 8.283 1.369 -0.107 1.00 0.00 C ATOM 28 O TRP A 2 7.931 0.224 0.191 1.00 0.00 O ATOM 29 CB TRP A 2 9.702 0.973 -2.147 1.00 0.00 C ATOM 30 CG TRP A 2 8.653 1.451 -3.114 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.215 2.733 -3.285 1.00 0.00 C ATOM 32 CD2 TRP A 2 7.946 0.660 -4.074 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.263 2.776 -4.270 1.00 0.00 N ATOM 34 CE2 TRP A 2 7.077 1.523 -4.770 1.00 0.00 C ATOM 35 CE3 TRP A 2 7.953 -0.693 -4.404 1.00 0.00 C ATOM 36 CZ2 TRP A 2 6.231 1.077 -5.776 1.00 0.00 C ATOM 37 CZ3 TRP A 2 7.112 -1.134 -5.403 1.00 0.00 C ATOM 38 CH2 TRP A 2 6.262 -0.254 -6.077 1.00 0.00 C ATOM 0 H TRP A 2 10.870 0.199 0.097 1.00 0.00 H new ATOM 0 HA TRP A 2 9.705 2.711 -0.895 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.687 1.162 -2.573 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.608 -0.107 -2.029 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.567 3.588 -2.726 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.771 3.614 -4.580 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.604 -1.383 -3.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.574 1.756 -6.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.110 -2.180 -5.670 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.615 -0.635 -6.853 1.00 0.00 H new ATOM 49 N CYS A 3 7.568 2.428 0.137 1.00 0.00 N ATOM 50 CA CYS A 3 6.239 2.368 0.675 1.00 0.00 C ATOM 51 C CYS A 3 5.262 2.936 -0.326 1.00 0.00 C ATOM 52 O CYS A 3 5.461 4.045 -0.847 1.00 0.00 O ATOM 53 CB CYS A 3 6.143 3.137 1.985 1.00 0.00 C ATOM 54 SG CYS A 3 7.042 2.388 3.372 1.00 0.00 S ATOM 0 H CYS A 3 7.899 3.377 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 3 5.995 1.325 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.523 4.146 1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.092 3.231 2.259 1.00 0.00 H new ATOM 59 N PHE A 4 4.229 2.202 -0.601 1.00 0.00 N ATOM 60 CA PHE A 4 3.217 2.613 -1.538 1.00 0.00 C ATOM 61 C PHE A 4 1.841 2.385 -0.939 1.00 0.00 C ATOM 62 O PHE A 4 1.612 1.390 -0.251 1.00 0.00 O ATOM 63 CB PHE A 4 3.397 1.886 -2.891 1.00 0.00 C ATOM 64 CG PHE A 4 3.502 0.379 -2.796 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.726 -0.232 -2.566 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.390 -0.416 -2.946 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.829 -1.601 -2.484 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.486 -1.788 -2.863 1.00 0.00 C ATOM 69 CZ PHE A 4 3.707 -2.379 -2.634 1.00 0.00 C ATOM 0 H PHE A 4 4.058 1.289 -0.179 1.00 0.00 H new ATOM 0 HA PHE A 4 3.319 3.679 -1.739 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.555 2.137 -3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.295 2.268 -3.376 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.611 0.376 -2.450 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.429 0.041 -3.131 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.788 -2.063 -2.302 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.603 -2.399 -2.978 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.783 -3.455 -2.572 1.00 0.00 H new ATOM 79 N ARG A 5 0.945 3.313 -1.154 1.00 0.00 N ATOM 80 CA ARG A 5 -0.379 3.208 -0.588 1.00 0.00 C ATOM 81 C ARG A 5 -1.359 2.731 -1.635 1.00 0.00 C ATOM 82 O ARG A 5 -1.642 3.440 -2.605 1.00 0.00 O ATOM 83 CB ARG A 5 -0.833 4.541 -0.005 1.00 0.00 C ATOM 84 CG ARG A 5 -2.145 4.454 0.750 1.00 0.00 C ATOM 85 CD ARG A 5 -2.609 5.809 1.238 1.00 0.00 C ATOM 86 NE ARG A 5 -2.915 6.727 0.130 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.034 7.464 0.032 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.975 7.392 0.972 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.201 8.276 -0.999 1.00 0.00 N ATOM 0 H ARG A 5 1.105 4.149 -1.716 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.345 2.479 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.061 4.917 0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.935 5.266 -0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.908 4.021 0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.030 3.782 1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.496 5.685 1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.837 6.249 1.869 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.227 6.810 -0.619 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.849 6.774 1.774 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.822 7.955 0.890 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.481 8.342 -1.718 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.050 8.836 -1.075 1.00 0.00 H new ATOM 103 N VAL A 6 -1.870 1.547 -1.451 1.00 0.00 N ATOM 104 CA VAL A 6 -2.803 0.970 -2.385 1.00 0.00 C ATOM 105 C VAL A 6 -4.205 1.135 -1.845 1.00 0.00 C ATOM 106 O VAL A 6 -4.462 0.826 -0.681 1.00 0.00 O ATOM 107 CB VAL A 6 -2.527 -0.541 -2.628 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.499 -1.128 -3.647 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.098 -0.767 -3.074 1.00 0.00 C ATOM 0 H VAL A 6 -1.654 0.952 -0.651 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.688 1.488 -3.337 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.679 -1.056 -1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.278 -2.185 -3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.520 -1.018 -3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.394 -0.601 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.932 -1.832 -3.237 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.917 -0.225 -4.002 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.415 -0.407 -2.304 1.00 0.00 H new ATOM 119 N CYS A 7 -5.070 1.663 -2.652 1.00 0.00 N ATOM 120 CA CYS A 7 -6.449 1.811 -2.296 1.00 0.00 C ATOM 121 C CYS A 7 -7.292 0.993 -3.232 1.00 0.00 C ATOM 122 O CYS A 7 -7.294 1.225 -4.440 1.00 0.00 O ATOM 123 CB CYS A 7 -6.882 3.276 -2.343 1.00 0.00 C ATOM 124 SG CYS A 7 -5.970 4.377 -1.206 1.00 0.00 S ATOM 0 H CYS A 7 -4.839 2.007 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.583 1.459 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.759 3.645 -3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.945 3.334 -2.109 1.00 0.00 H new ATOM 129 N TYR A 8 -7.966 0.019 -2.701 1.00 0.00 N ATOM 130 CA TYR A 8 -8.843 -0.795 -3.491 1.00 0.00 C ATOM 131 C TYR A 8 -10.164 -0.909 -2.764 1.00 0.00 C ATOM 132 O TYR A 8 -10.193 -1.270 -1.585 1.00 0.00 O ATOM 133 CB TYR A 8 -8.212 -2.180 -3.792 1.00 0.00 C ATOM 134 CG TYR A 8 -8.123 -3.152 -2.624 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.979 -4.237 -2.550 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.200 -2.985 -1.612 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.917 -5.128 -1.503 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.129 -3.874 -0.557 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.990 -4.941 -0.508 1.00 0.00 C ATOM 140 OH TYR A 8 -7.923 -5.825 0.539 1.00 0.00 O ATOM 0 H TYR A 8 -7.925 -0.234 -1.714 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.011 -0.331 -4.463 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.789 -2.653 -4.587 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.206 -2.020 -4.181 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.711 -4.388 -3.330 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.522 -2.145 -1.645 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.593 -5.969 -1.464 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.399 -3.730 0.226 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.213 -5.549 1.155 1.00 0.00 H new ATOM 150 N ARG A 9 -11.245 -0.503 -3.429 1.00 0.00 N ATOM 151 CA ARG A 9 -12.608 -0.534 -2.849 1.00 0.00 C ATOM 152 C ARG A 9 -12.690 0.403 -1.647 1.00 0.00 C ATOM 153 O ARG A 9 -13.537 0.235 -0.769 1.00 0.00 O ATOM 154 CB ARG A 9 -12.998 -1.960 -2.409 1.00 0.00 C ATOM 155 CG ARG A 9 -13.054 -2.991 -3.516 1.00 0.00 C ATOM 156 CD ARG A 9 -14.110 -2.653 -4.536 1.00 0.00 C ATOM 157 NE ARG A 9 -14.231 -3.691 -5.546 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.197 -3.749 -6.458 1.00 0.00 C ATOM 159 NH1 ARG A 9 -16.082 -2.764 -6.555 1.00 0.00 N ATOM 160 NH2 ARG A 9 -15.255 -4.781 -7.287 1.00 0.00 N ATOM 0 H ARG A 9 -11.212 -0.143 -4.383 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.303 -0.206 -3.621 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.284 -2.298 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.974 -1.918 -1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.082 -3.054 -4.005 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.260 -3.973 -3.090 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.069 -2.518 -4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.864 -1.705 -5.015 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.525 -4.427 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.022 -1.961 -5.929 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.822 -2.811 -7.255 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.561 -5.526 -7.224 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.994 -4.831 -7.989 1.00 0.00 H new ATOM 174 N GLY A 10 -11.813 1.387 -1.613 1.00 0.00 N ATOM 175 CA GLY A 10 -11.773 2.303 -0.500 1.00 0.00 C ATOM 176 C GLY A 10 -10.771 1.885 0.553 1.00 0.00 C ATOM 177 O GLY A 10 -10.432 2.665 1.436 1.00 0.00 O ATOM 0 H GLY A 10 -11.123 1.569 -2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.522 3.300 -0.862 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.764 2.368 -0.050 1.00 0.00 H new ATOM 181 N ILE A 11 -10.286 0.666 0.457 1.00 0.00 N ATOM 182 CA ILE A 11 -9.329 0.162 1.406 1.00 0.00 C ATOM 183 C ILE A 11 -7.949 0.636 1.042 1.00 0.00 C ATOM 184 O ILE A 11 -7.350 0.162 0.069 1.00 0.00 O ATOM 185 CB ILE A 11 -9.359 -1.392 1.525 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.724 -1.861 2.055 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.226 -1.907 2.419 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.089 -1.288 3.419 1.00 0.00 C ATOM 0 H ILE A 11 -10.544 0.005 -0.276 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.606 0.555 2.384 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.208 -1.808 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.496 -1.583 1.337 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.724 -2.949 2.118 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.276 -2.994 2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.266 -1.612 1.996 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.329 -1.482 3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.065 -1.666 3.723 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.340 -1.587 4.152 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.124 -0.200 3.359 1.00 0.00 H new ATOM 200 N CYS A 12 -7.494 1.601 1.776 1.00 0.00 N ATOM 201 CA CYS A 12 -6.196 2.165 1.599 1.00 0.00 C ATOM 202 C CYS A 12 -5.248 1.606 2.626 1.00 0.00 C ATOM 203 O CYS A 12 -5.473 1.744 3.828 1.00 0.00 O ATOM 204 CB CYS A 12 -6.250 3.681 1.722 1.00 0.00 C ATOM 205 SG CYS A 12 -7.190 4.518 0.405 1.00 0.00 S ATOM 0 H CYS A 12 -8.028 2.028 2.533 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.841 1.907 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.692 3.938 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.231 4.068 1.725 1.00 0.00 H new ATOM 210 N TYR A 13 -4.226 0.957 2.162 1.00 0.00 N ATOM 211 CA TYR A 13 -3.212 0.413 3.023 1.00 0.00 C ATOM 212 C TYR A 13 -1.862 0.786 2.459 1.00 0.00 C ATOM 213 O TYR A 13 -1.693 0.864 1.234 1.00 0.00 O ATOM 214 CB TYR A 13 -3.340 -1.134 3.152 1.00 0.00 C ATOM 215 CG TYR A 13 -3.112 -1.918 1.859 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.120 -2.055 0.918 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.884 -2.522 1.588 1.00 0.00 C ATOM 218 CE1 TYR A 13 -3.917 -2.759 -0.248 1.00 0.00 C ATOM 219 CE2 TYR A 13 -1.679 -3.228 0.423 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.693 -3.342 -0.490 1.00 0.00 C ATOM 221 OH TYR A 13 -2.485 -4.049 -1.649 1.00 0.00 O ATOM 0 H TYR A 13 -4.067 0.786 1.169 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.332 0.827 4.024 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.625 -1.480 3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.335 -1.370 3.530 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.083 -1.601 1.102 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.080 -2.435 2.304 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.715 -2.854 -0.970 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.722 -3.690 0.230 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.568 -4.393 -1.662 1.00 0.00 H new ATOM 231 N ARG A 14 -0.932 1.065 3.308 1.00 0.00 N ATOM 232 CA ARG A 14 0.391 1.372 2.866 1.00 0.00 C ATOM 233 C ARG A 14 1.258 0.153 3.004 1.00 0.00 C ATOM 234 O ARG A 14 1.530 -0.323 4.114 1.00 0.00 O ATOM 235 CB ARG A 14 0.973 2.567 3.605 1.00 0.00 C ATOM 236 CG ARG A 14 2.413 2.878 3.231 1.00 0.00 C ATOM 237 CD ARG A 14 2.891 4.130 3.921 1.00 0.00 C ATOM 238 NE ARG A 14 2.749 4.059 5.377 1.00 0.00 N ATOM 239 CZ ARG A 14 2.539 5.120 6.162 1.00 0.00 C ATOM 240 NH1 ARG A 14 2.483 6.345 5.632 1.00 0.00 N ATOM 241 NH2 ARG A 14 2.384 4.961 7.467 1.00 0.00 N ATOM 0 H ARG A 14 -1.062 1.088 4.319 1.00 0.00 H new ATOM 0 HA ARG A 14 0.351 1.657 1.815 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.357 3.443 3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.918 2.381 4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.053 2.040 3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.494 3.000 2.151 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.938 4.302 3.670 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.328 4.985 3.546 1.00 0.00 H new ATOM 0 HE ARG A 14 2.814 3.142 5.820 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.601 6.472 4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.323 7.154 6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.425 4.027 7.875 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.224 5.772 8.064 1.00 0.00 H new ATOM 255 N LYS A 15 1.667 -0.356 1.896 1.00 0.00 N ATOM 256 CA LYS A 15 2.458 -1.535 1.855 1.00 0.00 C ATOM 257 C LYS A 15 3.896 -1.106 1.683 1.00 0.00 C ATOM 258 O LYS A 15 4.188 -0.220 0.874 1.00 0.00 O ATOM 259 CB LYS A 15 2.007 -2.417 0.686 1.00 0.00 C ATOM 260 CG LYS A 15 2.593 -3.817 0.684 1.00 0.00 C ATOM 261 CD LYS A 15 2.079 -4.634 1.860 1.00 0.00 C ATOM 262 CE LYS A 15 2.728 -6.008 1.925 1.00 0.00 C ATOM 263 NZ LYS A 15 4.196 -5.923 2.115 1.00 0.00 N ATOM 0 H LYS A 15 1.459 0.040 0.979 1.00 0.00 H new ATOM 0 HA LYS A 15 2.349 -2.116 2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.920 -2.493 0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.276 -1.924 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.338 -4.319 -0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.681 -3.758 0.727 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.274 -4.096 2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.998 -4.747 1.778 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.289 -6.577 2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.513 -6.554 1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.563 -6.852 2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.646 -5.637 1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.411 -5.220 2.851 1.00 0.00 H new ATOM 277 N CYS A 16 4.774 -1.666 2.457 1.00 0.00 N ATOM 278 CA CYS A 16 6.157 -1.290 2.386 1.00 0.00 C ATOM 279 C CYS A 16 7.036 -2.485 2.151 1.00 0.00 C ATOM 280 O CYS A 16 6.822 -3.554 2.738 1.00 0.00 O ATOM 281 CB CYS A 16 6.602 -0.588 3.671 1.00 0.00 C ATOM 282 SG CYS A 16 5.744 0.981 4.044 1.00 0.00 S ATOM 0 H CYS A 16 4.560 -2.386 3.147 1.00 0.00 H new ATOM 0 HA CYS A 16 6.258 -0.603 1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.455 -1.271 4.508 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.672 -0.391 3.605 1.00 0.00 H new ATOM 287 N ARG A 17 7.985 -2.317 1.276 1.00 0.00 N ATOM 288 CA ARG A 17 9.007 -3.286 1.045 1.00 0.00 C ATOM 289 C ARG A 17 10.348 -2.576 1.089 1.00 0.00 C ATOM 290 O ARG A 17 10.724 -1.860 0.156 1.00 0.00 O ATOM 291 CB ARG A 17 8.809 -4.086 -0.269 1.00 0.00 C ATOM 292 CG ARG A 17 8.686 -3.260 -1.549 1.00 0.00 C ATOM 293 CD ARG A 17 8.711 -4.151 -2.783 1.00 0.00 C ATOM 294 NE ARG A 17 9.977 -4.905 -2.878 1.00 0.00 N ATOM 295 CZ ARG A 17 10.441 -5.522 -3.972 1.00 0.00 C ATOM 296 NH1 ARG A 17 9.750 -5.494 -5.119 1.00 0.00 N ATOM 297 NH2 ARG A 17 11.610 -6.163 -3.912 1.00 0.00 N ATOM 0 H ARG A 17 8.068 -1.484 0.693 1.00 0.00 H new ATOM 0 HA ARG A 17 8.960 -4.041 1.830 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.649 -4.771 -0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.911 -4.696 -0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.758 -2.689 -1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.503 -2.540 -1.600 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.873 -4.847 -2.748 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.581 -3.541 -3.677 1.00 0.00 H new ATOM 0 HE ARG A 17 10.549 -4.961 -2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.860 -4.999 -5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.114 -5.968 -5.946 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.139 -6.179 -3.040 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.975 -6.637 -4.738 1.00 0.00 H new ATOM 311 N GLY A 18 11.004 -2.690 2.213 1.00 0.00 N ATOM 312 CA GLY A 18 12.285 -2.062 2.407 1.00 0.00 C ATOM 313 C GLY A 18 12.182 -0.558 2.494 1.00 0.00 C ATOM 314 O GLY A 18 11.631 -0.021 3.460 1.00 0.00 O ATOM 0 H GLY A 18 10.668 -3.219 3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.740 -2.446 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.947 -2.331 1.584 1.00 0.00 H new TER 318 GLY A 18