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 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+ -176:sc= -0.239 (180deg=-0.265) 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= -0.053 (180deg=-0.317) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.678 -0.403 0.789 1.00 0.00 N ATOM 2 CA ARG A 1 12.824 0.995 1.121 1.00 0.00 C ATOM 3 C ARG A 1 11.633 1.771 0.586 1.00 0.00 C ATOM 4 O ARG A 1 11.560 2.994 0.728 1.00 0.00 O ATOM 5 CB ARG A 1 14.104 1.578 0.508 1.00 0.00 C ATOM 6 CG ARG A 1 15.398 0.896 0.922 1.00 0.00 C ATOM 7 CD ARG A 1 16.599 1.614 0.334 1.00 0.00 C ATOM 8 NE ARG A 1 16.712 2.997 0.824 1.00 0.00 N ATOM 9 CZ ARG A 1 17.323 4.004 0.177 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.870 3.798 -1.023 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.371 5.216 0.726 1.00 0.00 N ATOM 0 H3 ARG A 1 13.458 -0.944 1.213 1.00 0.00 H new ATOM 0 HA ARG A 1 12.880 1.080 2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.020 1.531 -0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.167 2.632 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.474 0.881 2.009 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.390 -0.142 0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 1 17.507 1.066 0.585 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.520 1.620 -0.753 1.00 0.00 H new ATOM 0 HE ARG A 1 16.292 3.209 1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.825 2.874 -1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.333 4.565 -1.511 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.944 5.380 1.638 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.835 5.980 0.235 1.00 0.00 H new ATOM 25 N TRP A 2 10.696 1.070 -0.010 1.00 0.00 N ATOM 26 CA TRP A 2 9.598 1.728 -0.663 1.00 0.00 C ATOM 27 C TRP A 2 8.299 1.506 0.096 1.00 0.00 C ATOM 28 O TRP A 2 7.915 0.370 0.374 1.00 0.00 O ATOM 29 CB TRP A 2 9.470 1.211 -2.095 1.00 0.00 C ATOM 30 CG TRP A 2 8.627 2.069 -2.994 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.275 2.119 -3.053 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.097 2.993 -3.980 1.00 0.00 C ATOM 33 NE1 TRP A 2 6.874 3.020 -4.004 1.00 0.00 N ATOM 34 CE2 TRP A 2 7.966 3.567 -4.587 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.359 3.392 -4.408 1.00 0.00 C ATOM 36 CZ2 TRP A 2 8.064 4.516 -5.592 1.00 0.00 C ATOM 37 CZ3 TRP A 2 10.452 4.336 -5.409 1.00 0.00 C ATOM 38 CH2 TRP A 2 9.312 4.888 -5.987 1.00 0.00 C ATOM 0 H TRP A 2 10.675 0.051 -0.054 1.00 0.00 H new ATOM 0 HA TRP A 2 9.796 2.800 -0.681 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.467 1.124 -2.527 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.045 0.207 -2.069 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.608 1.533 -2.438 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.906 3.243 -4.236 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.249 2.970 -3.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.182 4.945 -6.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.426 4.653 -5.751 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.421 5.628 -6.766 1.00 0.00 H new ATOM 49 N CYS A 3 7.651 2.579 0.433 1.00 0.00 N ATOM 50 CA CYS A 3 6.356 2.532 1.046 1.00 0.00 C ATOM 51 C CYS A 3 5.345 3.031 0.040 1.00 0.00 C ATOM 52 O CYS A 3 5.436 4.174 -0.435 1.00 0.00 O ATOM 53 CB CYS A 3 6.315 3.379 2.317 1.00 0.00 C ATOM 54 SG CYS A 3 7.409 2.799 3.660 1.00 0.00 S ATOM 0 H CYS A 3 8.009 3.523 0.289 1.00 0.00 H new ATOM 0 HA CYS A 3 6.124 1.508 1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.587 4.404 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.290 3.404 2.687 1.00 0.00 H new ATOM 59 N PHE A 4 4.411 2.188 -0.300 1.00 0.00 N ATOM 60 CA PHE A 4 3.433 2.497 -1.306 1.00 0.00 C ATOM 61 C PHE A 4 2.016 2.376 -0.767 1.00 0.00 C ATOM 62 O PHE A 4 1.708 1.459 -0.003 1.00 0.00 O ATOM 63 CB PHE A 4 3.643 1.613 -2.562 1.00 0.00 C ATOM 64 CG PHE A 4 3.656 0.108 -2.318 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.516 -0.648 -2.517 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.815 -0.543 -1.901 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.529 -2.012 -2.307 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.829 -1.902 -1.689 1.00 0.00 C ATOM 69 CZ PHE A 4 3.686 -2.638 -1.892 1.00 0.00 C ATOM 0 H PHE A 4 4.306 1.262 0.115 1.00 0.00 H new ATOM 0 HA PHE A 4 3.572 3.537 -1.600 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.854 1.839 -3.279 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.587 1.895 -3.028 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.605 -0.166 -2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.717 0.029 -1.742 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.631 -2.591 -2.468 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.736 -2.390 -1.364 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.694 -3.705 -1.727 1.00 0.00 H new ATOM 79 N ARG A 5 1.183 3.326 -1.123 1.00 0.00 N ATOM 80 CA ARG A 5 -0.214 3.339 -0.724 1.00 0.00 C ATOM 81 C ARG A 5 -1.070 2.767 -1.831 1.00 0.00 C ATOM 82 O ARG A 5 -0.917 3.140 -3.008 1.00 0.00 O ATOM 83 CB ARG A 5 -0.686 4.763 -0.391 1.00 0.00 C ATOM 84 CG ARG A 5 -2.186 4.876 -0.109 1.00 0.00 C ATOM 85 CD ARG A 5 -2.604 6.310 0.164 1.00 0.00 C ATOM 86 NE ARG A 5 -4.066 6.438 0.302 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.697 7.389 1.016 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.998 8.343 1.632 1.00 0.00 N ATOM 89 NH2 ARG A 5 -6.031 7.393 1.080 1.00 0.00 N ATOM 0 H ARG A 5 1.454 4.120 -1.703 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.314 2.727 0.172 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.136 5.122 0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.433 5.421 -1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.746 4.491 -0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.442 4.254 0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.121 6.662 1.075 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.258 6.950 -0.648 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.645 5.752 -0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.980 8.355 1.563 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.481 9.061 2.172 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.567 6.678 0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.514 8.112 1.620 1.00 0.00 H new ATOM 103 N VAL A 6 -1.940 1.871 -1.470 1.00 0.00 N ATOM 104 CA VAL A 6 -2.851 1.267 -2.394 1.00 0.00 C ATOM 105 C VAL A 6 -4.265 1.450 -1.878 1.00 0.00 C ATOM 106 O VAL A 6 -4.541 1.170 -0.710 1.00 0.00 O ATOM 107 CB VAL A 6 -2.580 -0.255 -2.568 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.497 -0.858 -3.621 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.123 -0.534 -2.902 1.00 0.00 C ATOM 0 H VAL A 6 -2.037 1.535 -0.512 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.716 1.749 -3.362 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.796 -0.731 -1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.285 -1.923 -3.721 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.536 -0.721 -3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.328 -0.363 -4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.975 -1.608 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.860 -0.031 -3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.488 -0.163 -2.098 1.00 0.00 H new ATOM 119 N CYS A 7 -5.120 1.970 -2.701 1.00 0.00 N ATOM 120 CA CYS A 7 -6.518 2.071 -2.376 1.00 0.00 C ATOM 121 C CYS A 7 -7.315 1.256 -3.358 1.00 0.00 C ATOM 122 O CYS A 7 -7.232 1.477 -4.572 1.00 0.00 O ATOM 123 CB CYS A 7 -6.995 3.519 -2.383 1.00 0.00 C ATOM 124 SG CYS A 7 -6.191 4.595 -1.144 1.00 0.00 S ATOM 0 H CYS A 7 -4.874 2.339 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.665 1.685 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.824 3.939 -3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.071 3.533 -2.212 1.00 0.00 H new ATOM 129 N TYR A 8 -8.032 0.288 -2.866 1.00 0.00 N ATOM 130 CA TYR A 8 -8.859 -0.527 -3.708 1.00 0.00 C ATOM 131 C TYR A 8 -10.094 -0.897 -2.935 1.00 0.00 C ATOM 132 O TYR A 8 -10.008 -1.149 -1.733 1.00 0.00 O ATOM 133 CB TYR A 8 -8.106 -1.794 -4.189 1.00 0.00 C ATOM 134 CG TYR A 8 -8.022 -2.946 -3.201 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.754 -4.099 -3.410 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.216 -2.883 -2.083 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.685 -5.162 -2.543 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.142 -3.946 -1.200 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.878 -5.083 -1.441 1.00 0.00 C ATOM 140 OH TYR A 8 -7.797 -6.149 -0.583 1.00 0.00 O ATOM 0 H TYR A 8 -8.060 0.042 -1.877 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.131 0.033 -4.603 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.591 -2.156 -5.096 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.092 -1.505 -4.464 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.396 -4.166 -4.276 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.635 -1.992 -1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.264 -6.054 -2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.510 -3.883 -0.327 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.181 -5.934 0.148 1.00 0.00 H new ATOM 150 N ARG A 9 -11.246 -0.825 -3.590 1.00 0.00 N ATOM 151 CA ARG A 9 -12.544 -1.224 -3.008 1.00 0.00 C ATOM 152 C ARG A 9 -12.910 -0.313 -1.805 1.00 0.00 C ATOM 153 O ARG A 9 -13.776 -0.633 -0.988 1.00 0.00 O ATOM 154 CB ARG A 9 -12.478 -2.709 -2.598 1.00 0.00 C ATOM 155 CG ARG A 9 -13.806 -3.380 -2.284 1.00 0.00 C ATOM 156 CD ARG A 9 -13.580 -4.829 -1.903 1.00 0.00 C ATOM 157 NE ARG A 9 -12.799 -5.539 -2.919 1.00 0.00 N ATOM 158 CZ ARG A 9 -12.072 -6.637 -2.697 1.00 0.00 C ATOM 159 NH1 ARG A 9 -12.110 -7.245 -1.507 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.314 -7.128 -3.669 1.00 0.00 N ATOM 0 H ARG A 9 -11.318 -0.486 -4.549 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.332 -1.102 -3.751 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.995 -3.265 -3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.836 -2.794 -1.721 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.304 -2.855 -1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.465 -3.322 -3.150 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.061 -4.877 -0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.541 -5.325 -1.770 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.811 -5.166 -3.868 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.697 -6.871 -0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.552 -8.083 -1.345 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.289 -6.667 -4.579 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.756 -7.966 -3.507 1.00 0.00 H new ATOM 174 N GLY A 10 -12.261 0.832 -1.731 1.00 0.00 N ATOM 175 CA GLY A 10 -12.492 1.754 -0.652 1.00 0.00 C ATOM 176 C GLY A 10 -11.602 1.467 0.538 1.00 0.00 C ATOM 177 O GLY A 10 -11.853 1.954 1.644 1.00 0.00 O ATOM 0 H GLY A 10 -11.567 1.141 -2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.315 2.772 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.537 1.699 -0.345 1.00 0.00 H new ATOM 181 N ILE A 11 -10.596 0.648 0.324 1.00 0.00 N ATOM 182 CA ILE A 11 -9.642 0.303 1.354 1.00 0.00 C ATOM 183 C ILE A 11 -8.285 0.851 0.986 1.00 0.00 C ATOM 184 O ILE A 11 -7.729 0.504 -0.060 1.00 0.00 O ATOM 185 CB ILE A 11 -9.538 -1.239 1.557 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.895 -1.823 1.965 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.461 -1.600 2.589 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.456 -1.250 3.251 1.00 0.00 C ATOM 0 H ILE A 11 -10.416 0.200 -0.575 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.989 0.742 2.290 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.243 -1.679 0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.610 -1.649 1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.795 -2.903 2.075 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.417 -2.683 2.705 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.493 -1.231 2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.707 -1.142 3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.417 -1.716 3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.764 -1.447 4.070 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.591 -0.174 3.141 1.00 0.00 H new ATOM 200 N CYS A 12 -7.779 1.703 1.821 1.00 0.00 N ATOM 201 CA CYS A 12 -6.491 2.307 1.629 1.00 0.00 C ATOM 202 C CYS A 12 -5.511 1.773 2.643 1.00 0.00 C ATOM 203 O CYS A 12 -5.775 1.794 3.849 1.00 0.00 O ATOM 204 CB CYS A 12 -6.595 3.815 1.754 1.00 0.00 C ATOM 205 SG CYS A 12 -7.511 4.625 0.400 1.00 0.00 S ATOM 0 H CYS A 12 -8.255 2.006 2.671 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.135 2.060 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.081 4.056 2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.589 4.234 1.797 1.00 0.00 H new ATOM 210 N TYR A 13 -4.412 1.276 2.169 1.00 0.00 N ATOM 211 CA TYR A 13 -3.379 0.746 3.021 1.00 0.00 C ATOM 212 C TYR A 13 -2.031 1.093 2.423 1.00 0.00 C ATOM 213 O TYR A 13 -1.950 1.426 1.237 1.00 0.00 O ATOM 214 CB TYR A 13 -3.535 -0.788 3.180 1.00 0.00 C ATOM 215 CG TYR A 13 -3.387 -1.589 1.891 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.412 -1.653 0.956 1.00 0.00 C ATOM 217 CD2 TYR A 13 -2.222 -2.287 1.620 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.272 -2.384 -0.202 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.081 -3.017 0.462 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.105 -3.061 -0.442 1.00 0.00 C ATOM 221 OH TYR A 13 -2.967 -3.799 -1.592 1.00 0.00 O ATOM 0 H TYR A 13 -4.199 1.223 1.173 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.460 1.187 4.014 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.793 -1.141 3.896 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.516 -0.996 3.608 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.334 -1.121 1.140 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.409 -2.258 2.331 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.079 -2.424 -0.919 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.164 -3.553 0.268 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.080 -4.215 -1.609 1.00 0.00 H new ATOM 231 N ARG A 14 -1.004 1.034 3.215 1.00 0.00 N ATOM 232 CA ARG A 14 0.328 1.324 2.754 1.00 0.00 C ATOM 233 C ARG A 14 1.259 0.208 3.152 1.00 0.00 C ATOM 234 O ARG A 14 1.284 -0.213 4.309 1.00 0.00 O ATOM 235 CB ARG A 14 0.816 2.679 3.290 1.00 0.00 C ATOM 236 CG ARG A 14 2.259 3.029 2.926 1.00 0.00 C ATOM 237 CD ARG A 14 2.632 4.418 3.413 1.00 0.00 C ATOM 238 NE ARG A 14 1.874 5.467 2.720 1.00 0.00 N ATOM 239 CZ ARG A 14 1.063 6.354 3.315 1.00 0.00 C ATOM 240 NH1 ARG A 14 0.907 6.348 4.645 1.00 0.00 N ATOM 241 NH2 ARG A 14 0.432 7.256 2.572 1.00 0.00 N ATOM 0 H ARG A 14 -1.061 0.783 4.202 1.00 0.00 H new ATOM 0 HA ARG A 14 0.317 1.394 1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.160 3.462 2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.719 2.681 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.935 2.295 3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.387 2.974 1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.449 4.487 4.485 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.699 4.581 3.260 1.00 0.00 H new ATOM 0 HE ARG A 14 1.972 5.526 1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.407 5.665 5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.288 7.026 5.089 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.567 7.269 1.561 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.188 7.936 3.012 1.00 0.00 H new ATOM 255 N LYS A 15 1.984 -0.297 2.201 1.00 0.00 N ATOM 256 CA LYS A 15 2.919 -1.363 2.440 1.00 0.00 C ATOM 257 C LYS A 15 4.318 -0.823 2.300 1.00 0.00 C ATOM 258 O LYS A 15 4.589 -0.030 1.395 1.00 0.00 O ATOM 259 CB LYS A 15 2.716 -2.498 1.426 1.00 0.00 C ATOM 260 CG LYS A 15 1.323 -3.117 1.419 1.00 0.00 C ATOM 261 CD LYS A 15 1.005 -3.878 2.708 1.00 0.00 C ATOM 262 CE LYS A 15 1.847 -5.146 2.852 1.00 0.00 C ATOM 263 NZ LYS A 15 1.607 -6.100 1.744 1.00 0.00 N ATOM 0 H LYS A 15 1.946 0.018 1.231 1.00 0.00 H new ATOM 0 HA LYS A 15 2.759 -1.757 3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.932 -2.116 0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.444 -3.283 1.631 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.582 -2.331 1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.237 -3.796 0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.181 -3.228 3.565 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.052 -4.143 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.903 -4.879 2.878 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.617 -5.628 3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.989 -7.033 2.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.585 -6.180 1.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.079 -5.758 0.883 1.00 0.00 H new ATOM 277 N CYS A 16 5.173 -1.191 3.188 1.00 0.00 N ATOM 278 CA CYS A 16 6.554 -0.829 3.086 1.00 0.00 C ATOM 279 C CYS A 16 7.352 -2.069 2.803 1.00 0.00 C ATOM 280 O CYS A 16 7.303 -3.046 3.567 1.00 0.00 O ATOM 281 CB CYS A 16 7.048 -0.136 4.361 1.00 0.00 C ATOM 282 SG CYS A 16 6.257 1.479 4.696 1.00 0.00 S ATOM 0 H CYS A 16 4.941 -1.752 4.008 1.00 0.00 H new ATOM 0 HA CYS A 16 6.681 -0.115 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.873 -0.796 5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.126 0.009 4.287 1.00 0.00 H new ATOM 287 N ARG A 17 8.017 -2.078 1.688 1.00 0.00 N ATOM 288 CA ARG A 17 8.822 -3.188 1.300 1.00 0.00 C ATOM 289 C ARG A 17 10.178 -2.692 0.864 1.00 0.00 C ATOM 290 O ARG A 17 10.271 -1.855 -0.040 1.00 0.00 O ATOM 291 CB ARG A 17 8.129 -3.977 0.199 1.00 0.00 C ATOM 292 CG ARG A 17 8.893 -5.195 -0.263 1.00 0.00 C ATOM 293 CD ARG A 17 8.097 -5.978 -1.277 1.00 0.00 C ATOM 294 NE ARG A 17 7.702 -5.164 -2.429 1.00 0.00 N ATOM 295 CZ ARG A 17 6.869 -5.558 -3.394 1.00 0.00 C ATOM 296 NH1 ARG A 17 6.388 -6.805 -3.403 1.00 0.00 N ATOM 297 NH2 ARG A 17 6.527 -4.707 -4.349 1.00 0.00 N ATOM 0 H ARG A 17 8.014 -1.308 1.019 1.00 0.00 H new ATOM 0 HA ARG A 17 8.961 -3.861 2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.148 -4.291 0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.964 -3.320 -0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.844 -4.889 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.124 -5.830 0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.688 -6.827 -1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.205 -6.383 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 17 8.093 -4.225 -2.499 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.657 -7.461 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.752 -7.101 -4.143 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.900 -3.758 -4.344 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.891 -5.001 -5.090 1.00 0.00 H new ATOM 311 N GLY A 18 11.213 -3.180 1.506 1.00 0.00 N ATOM 312 CA GLY A 18 12.555 -2.754 1.202 1.00 0.00 C ATOM 313 C GLY A 18 12.789 -1.349 1.690 1.00 0.00 C ATOM 314 O GLY A 18 13.048 -1.125 2.881 1.00 0.00 O ATOM 0 H GLY A 18 11.148 -3.878 2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.271 -3.431 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.723 -2.804 0.126 1.00 0.00 H new TER 318 GLY A 18