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= -0.165 (180deg=-0.165) 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+ -166:sc= -0.0309 (180deg=-0.235) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.333 -0.316 1.812 1.00 0.00 N ATOM 2 CA ARG A 1 12.246 1.011 2.386 1.00 0.00 C ATOM 3 C ARG A 1 11.279 1.852 1.574 1.00 0.00 C ATOM 4 O ARG A 1 11.061 3.031 1.862 1.00 0.00 O ATOM 5 CB ARG A 1 13.619 1.704 2.456 1.00 0.00 C ATOM 6 CG ARG A 1 14.331 1.837 1.117 1.00 0.00 C ATOM 7 CD ARG A 1 15.543 2.758 1.210 1.00 0.00 C ATOM 8 NE ARG A 1 15.152 4.150 1.502 1.00 0.00 N ATOM 9 CZ ARG A 1 15.766 5.253 1.031 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.851 5.150 0.274 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.282 6.455 1.322 1.00 0.00 N ATOM 0 H3 ARG A 1 12.996 -0.892 2.369 1.00 0.00 H new ATOM 0 HA ARG A 1 11.883 0.909 3.409 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.488 2.698 2.883 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.259 1.145 3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.648 0.852 0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.636 2.225 0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.214 2.398 1.990 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.097 2.725 0.272 1.00 0.00 H new ATOM 0 HE ARG A 1 14.347 4.290 2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.227 4.230 0.044 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.309 5.991 -0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.447 6.542 1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.745 7.291 0.966 1.00 0.00 H new ATOM 25 N TRP A 2 10.717 1.253 0.554 1.00 0.00 N ATOM 26 CA TRP A 2 9.801 1.948 -0.314 1.00 0.00 C ATOM 27 C TRP A 2 8.379 1.663 0.117 1.00 0.00 C ATOM 28 O TRP A 2 7.952 0.503 0.156 1.00 0.00 O ATOM 29 CB TRP A 2 10.007 1.498 -1.754 1.00 0.00 C ATOM 30 CG TRP A 2 9.304 2.353 -2.767 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.992 2.301 -3.104 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.884 3.383 -3.576 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.713 3.226 -4.078 1.00 0.00 N ATOM 34 CE2 TRP A 2 8.857 3.904 -4.385 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.168 3.914 -3.696 1.00 0.00 C ATOM 36 CZ2 TRP A 2 9.075 4.931 -5.299 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.386 4.932 -4.603 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.343 5.431 -5.394 1.00 0.00 C ATOM 0 H TRP A 2 10.880 0.278 0.304 1.00 0.00 H new ATOM 0 HA TRP A 2 9.988 3.020 -0.249 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.075 1.496 -1.974 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.658 0.470 -1.856 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.269 1.627 -2.668 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.799 3.382 -4.504 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.978 3.535 -3.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.273 5.318 -5.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.377 5.350 -4.704 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.546 6.228 -6.094 1.00 0.00 H new ATOM 49 N CYS A 3 7.665 2.693 0.449 1.00 0.00 N ATOM 50 CA CYS A 3 6.296 2.562 0.853 1.00 0.00 C ATOM 51 C CYS A 3 5.374 3.127 -0.215 1.00 0.00 C ATOM 52 O CYS A 3 5.586 4.245 -0.716 1.00 0.00 O ATOM 53 CB CYS A 3 6.069 3.259 2.191 1.00 0.00 C ATOM 54 SG CYS A 3 7.066 2.592 3.575 1.00 0.00 S ATOM 0 H CYS A 3 8.014 3.651 0.448 1.00 0.00 H new ATOM 0 HA CYS A 3 6.066 1.504 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.294 4.319 2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.013 3.183 2.451 1.00 0.00 H new ATOM 59 N PHE A 4 4.397 2.344 -0.600 1.00 0.00 N ATOM 60 CA PHE A 4 3.436 2.738 -1.596 1.00 0.00 C ATOM 61 C PHE A 4 2.022 2.503 -1.082 1.00 0.00 C ATOM 62 O PHE A 4 1.762 1.524 -0.386 1.00 0.00 O ATOM 63 CB PHE A 4 3.706 2.023 -2.951 1.00 0.00 C ATOM 64 CG PHE A 4 3.753 0.504 -2.907 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.923 -0.166 -2.577 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.637 -0.246 -3.220 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.974 -1.546 -2.555 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.679 -1.628 -3.197 1.00 0.00 C ATOM 69 CZ PHE A 4 3.849 -2.277 -2.866 1.00 0.00 C ATOM 0 H PHE A 4 4.246 1.407 -0.226 1.00 0.00 H new ATOM 0 HA PHE A 4 3.541 3.806 -1.787 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.932 2.322 -3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.655 2.384 -3.347 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.809 0.402 -2.333 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.718 0.254 -3.487 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.893 -2.050 -2.295 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.795 -2.199 -3.438 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.883 -3.356 -2.851 1.00 0.00 H new ATOM 79 N ARG A 5 1.134 3.421 -1.372 1.00 0.00 N ATOM 80 CA ARG A 5 -0.237 3.334 -0.912 1.00 0.00 C ATOM 81 C ARG A 5 -1.134 2.792 -2.008 1.00 0.00 C ATOM 82 O ARG A 5 -1.236 3.384 -3.093 1.00 0.00 O ATOM 83 CB ARG A 5 -0.738 4.714 -0.458 1.00 0.00 C ATOM 84 CG ARG A 5 -2.170 4.724 0.062 1.00 0.00 C ATOM 85 CD ARG A 5 -2.619 6.132 0.425 1.00 0.00 C ATOM 86 NE ARG A 5 -2.604 7.043 -0.735 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.960 8.339 -0.706 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.341 8.910 0.430 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.947 9.059 -1.818 1.00 0.00 N ATOM 0 H ARG A 5 1.336 4.249 -1.932 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.270 2.650 -0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.078 5.087 0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.664 5.408 -1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.837 4.312 -0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.245 4.079 0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.626 6.094 0.841 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.968 6.529 1.204 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.299 6.659 -1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.366 8.365 1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.609 9.894 0.441 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.666 8.630 -2.700 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.218 10.042 -1.792 1.00 0.00 H new ATOM 103 N VAL A 6 -1.759 1.684 -1.741 1.00 0.00 N ATOM 104 CA VAL A 6 -2.682 1.079 -2.666 1.00 0.00 C ATOM 105 C VAL A 6 -4.071 1.158 -2.063 1.00 0.00 C ATOM 106 O VAL A 6 -4.232 0.989 -0.849 1.00 0.00 O ATOM 107 CB VAL A 6 -2.328 -0.410 -2.954 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.270 -1.021 -3.990 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.890 -0.547 -3.411 1.00 0.00 C ATOM 0 H VAL A 6 -1.644 1.167 -0.869 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.629 1.615 -3.614 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.452 -0.958 -2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.993 -2.060 -4.166 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.295 -0.976 -3.621 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.196 -0.463 -4.923 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.668 -1.596 -3.605 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.742 0.030 -4.324 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.224 -0.174 -2.633 1.00 0.00 H new ATOM 119 N CYS A 7 -5.039 1.464 -2.870 1.00 0.00 N ATOM 120 CA CYS A 7 -6.400 1.533 -2.434 1.00 0.00 C ATOM 121 C CYS A 7 -7.247 0.585 -3.242 1.00 0.00 C ATOM 122 O CYS A 7 -7.222 0.608 -4.482 1.00 0.00 O ATOM 123 CB CYS A 7 -6.945 2.955 -2.550 1.00 0.00 C ATOM 124 SG CYS A 7 -6.098 4.190 -1.509 1.00 0.00 S ATOM 0 H CYS A 7 -4.906 1.675 -3.859 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.437 1.243 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.877 3.271 -3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.003 2.945 -2.289 1.00 0.00 H new ATOM 129 N TYR A 8 -7.957 -0.271 -2.563 1.00 0.00 N ATOM 130 CA TYR A 8 -8.847 -1.176 -3.214 1.00 0.00 C ATOM 131 C TYR A 8 -10.194 -1.145 -2.523 1.00 0.00 C ATOM 132 O TYR A 8 -10.295 -1.383 -1.317 1.00 0.00 O ATOM 133 CB TYR A 8 -8.260 -2.608 -3.295 1.00 0.00 C ATOM 134 CG TYR A 8 -8.163 -3.373 -1.989 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.992 -4.459 -1.743 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.259 -3.014 -1.017 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.912 -5.161 -0.563 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.173 -3.708 0.166 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.995 -4.779 0.388 1.00 0.00 C ATOM 140 OH TYR A 8 -7.909 -5.462 1.568 1.00 0.00 O ATOM 0 H TYR A 8 -7.932 -0.357 -1.547 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.983 -0.853 -4.246 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.871 -3.189 -3.986 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.262 -2.544 -3.728 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.712 -4.758 -2.491 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.605 -2.172 -1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.563 -6.004 -0.385 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.458 -3.409 0.919 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.210 -5.063 2.127 1.00 0.00 H new ATOM 150 N ARG A 9 -11.206 -0.727 -3.267 1.00 0.00 N ATOM 151 CA ARG A 9 -12.601 -0.677 -2.802 1.00 0.00 C ATOM 152 C ARG A 9 -12.789 0.266 -1.600 1.00 0.00 C ATOM 153 O ARG A 9 -13.799 0.204 -0.889 1.00 0.00 O ATOM 154 CB ARG A 9 -13.101 -2.093 -2.488 1.00 0.00 C ATOM 155 CG ARG A 9 -13.133 -2.987 -3.712 1.00 0.00 C ATOM 156 CD ARG A 9 -13.483 -4.415 -3.369 1.00 0.00 C ATOM 157 NE ARG A 9 -14.821 -4.564 -2.795 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.249 -5.673 -2.178 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.437 -6.726 -2.061 1.00 0.00 N ATOM 160 NH2 ARG A 9 -16.487 -5.733 -1.690 1.00 0.00 N ATOM 0 H ARG A 9 -11.089 -0.406 -4.228 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.204 -0.262 -3.609 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.457 -2.542 -1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.102 -2.034 -2.060 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.860 -2.598 -4.424 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.160 -2.962 -4.203 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.412 -5.025 -4.270 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.748 -4.802 -2.663 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.465 -3.777 -2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.491 -6.686 -2.441 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.762 -7.571 -1.591 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.112 -4.933 -1.786 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.810 -6.579 -1.221 1.00 0.00 H new ATOM 174 N GLY A 10 -11.846 1.165 -1.415 1.00 0.00 N ATOM 175 CA GLY A 10 -11.907 2.081 -0.309 1.00 0.00 C ATOM 176 C GLY A 10 -10.882 1.756 0.755 1.00 0.00 C ATOM 177 O GLY A 10 -10.624 2.564 1.646 1.00 0.00 O ATOM 0 H GLY A 10 -11.031 1.277 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.745 3.096 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.905 2.054 0.129 1.00 0.00 H new ATOM 181 N ILE A 11 -10.295 0.583 0.675 1.00 0.00 N ATOM 182 CA ILE A 11 -9.290 0.190 1.630 1.00 0.00 C ATOM 183 C ILE A 11 -7.941 0.648 1.151 1.00 0.00 C ATOM 184 O ILE A 11 -7.425 0.163 0.143 1.00 0.00 O ATOM 185 CB ILE A 11 -9.274 -1.341 1.898 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.643 -1.802 2.405 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.181 -1.709 2.913 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.093 -1.092 3.666 1.00 0.00 C ATOM 0 H ILE A 11 -10.498 -0.113 -0.042 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.537 0.668 2.578 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.053 -1.850 0.960 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.384 -1.640 1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.609 -2.875 2.595 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.190 -2.786 3.083 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.207 -1.412 2.523 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.369 -1.191 3.854 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.070 -1.469 3.967 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.372 -1.275 4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.160 -0.021 3.476 1.00 0.00 H new ATOM 200 N CYS A 12 -7.404 1.595 1.843 1.00 0.00 N ATOM 201 CA CYS A 12 -6.137 2.164 1.506 1.00 0.00 C ATOM 202 C CYS A 12 -5.086 1.724 2.485 1.00 0.00 C ATOM 203 O CYS A 12 -5.195 1.967 3.699 1.00 0.00 O ATOM 204 CB CYS A 12 -6.238 3.673 1.471 1.00 0.00 C ATOM 205 SG CYS A 12 -7.291 4.318 0.131 1.00 0.00 S ATOM 0 H CYS A 12 -7.837 2.004 2.671 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.846 1.813 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.630 4.022 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.237 4.091 1.365 1.00 0.00 H new ATOM 210 N TYR A 13 -4.086 1.073 1.988 1.00 0.00 N ATOM 211 CA TYR A 13 -3.027 0.589 2.814 1.00 0.00 C ATOM 212 C TYR A 13 -1.697 1.043 2.268 1.00 0.00 C ATOM 213 O TYR A 13 -1.522 1.162 1.049 1.00 0.00 O ATOM 214 CB TYR A 13 -3.076 -0.955 2.948 1.00 0.00 C ATOM 215 CG TYR A 13 -2.928 -1.724 1.643 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.692 -2.204 1.230 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.020 -1.965 0.832 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.560 -2.898 0.046 1.00 0.00 C ATOM 219 CE2 TYR A 13 -3.891 -2.657 -0.348 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.668 -3.120 -0.736 1.00 0.00 C ATOM 221 OH TYR A 13 -2.551 -3.801 -1.916 1.00 0.00 O ATOM 0 H TYR A 13 -3.979 0.861 0.996 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.154 1.005 3.813 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.285 -1.270 3.628 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.023 -1.234 3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.821 -2.031 1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.993 -1.603 1.131 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.593 -3.265 -0.265 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.757 -2.834 -0.968 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.431 -3.870 -2.342 1.00 0.00 H new ATOM 231 N ARG A 14 -0.792 1.345 3.148 1.00 0.00 N ATOM 232 CA ARG A 14 0.535 1.689 2.757 1.00 0.00 C ATOM 233 C ARG A 14 1.394 0.472 2.920 1.00 0.00 C ATOM 234 O ARG A 14 1.652 0.014 4.044 1.00 0.00 O ATOM 235 CB ARG A 14 1.097 2.853 3.558 1.00 0.00 C ATOM 236 CG ARG A 14 2.537 3.176 3.190 1.00 0.00 C ATOM 237 CD ARG A 14 3.076 4.320 4.001 1.00 0.00 C ATOM 238 NE ARG A 14 2.445 5.596 3.663 1.00 0.00 N ATOM 239 CZ ARG A 14 2.715 6.763 4.256 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.577 6.816 5.262 1.00 0.00 N ATOM 241 NH2 ARG A 14 2.123 7.874 3.841 1.00 0.00 N ATOM 0 H ARG A 14 -0.955 1.359 4.155 1.00 0.00 H new ATOM 0 HA ARG A 14 0.521 2.018 1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.478 3.735 3.394 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.042 2.618 4.621 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.159 2.295 3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.595 3.423 2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.924 4.113 5.060 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.152 4.398 3.843 1.00 0.00 H new ATOM 0 HE ARG A 14 1.747 5.595 2.919 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.036 5.965 5.585 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.781 7.708 5.712 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.459 7.840 3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.331 8.763 4.296 1.00 0.00 H new ATOM 255 N LYS A 15 1.807 -0.047 1.828 1.00 0.00 N ATOM 256 CA LYS A 15 2.566 -1.251 1.784 1.00 0.00 C ATOM 257 C LYS A 15 4.019 -0.874 1.661 1.00 0.00 C ATOM 258 O LYS A 15 4.410 -0.181 0.720 1.00 0.00 O ATOM 259 CB LYS A 15 2.120 -2.083 0.570 1.00 0.00 C ATOM 260 CG LYS A 15 2.655 -3.512 0.515 1.00 0.00 C ATOM 261 CD LYS A 15 2.151 -4.332 1.694 1.00 0.00 C ATOM 262 CE LYS A 15 2.536 -5.801 1.581 1.00 0.00 C ATOM 263 NZ LYS A 15 1.906 -6.461 0.421 1.00 0.00 N ATOM 0 H LYS A 15 1.625 0.360 0.910 1.00 0.00 H new ATOM 0 HA LYS A 15 2.414 -1.846 2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.031 -2.122 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.429 -1.563 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.346 -3.983 -0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.745 -3.496 0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.557 -3.922 2.619 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.066 -4.246 1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.620 -5.884 1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.245 -6.321 2.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.000 -7.492 0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.898 -6.207 0.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.376 -6.149 -0.453 1.00 0.00 H new ATOM 277 N CYS A 16 4.800 -1.254 2.614 1.00 0.00 N ATOM 278 CA CYS A 16 6.196 -0.962 2.561 1.00 0.00 C ATOM 279 C CYS A 16 6.963 -2.190 2.151 1.00 0.00 C ATOM 280 O CYS A 16 6.914 -3.231 2.822 1.00 0.00 O ATOM 281 CB CYS A 16 6.687 -0.411 3.895 1.00 0.00 C ATOM 282 SG CYS A 16 5.884 1.154 4.392 1.00 0.00 S ATOM 0 H CYS A 16 4.497 -1.768 3.441 1.00 0.00 H new ATOM 0 HA CYS A 16 6.368 -0.189 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.516 -1.158 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.764 -0.253 3.837 1.00 0.00 H new ATOM 287 N ARG A 17 7.644 -2.082 1.050 1.00 0.00 N ATOM 288 CA ARG A 17 8.430 -3.148 0.522 1.00 0.00 C ATOM 289 C ARG A 17 9.853 -2.669 0.538 1.00 0.00 C ATOM 290 O ARG A 17 10.243 -1.821 -0.273 1.00 0.00 O ATOM 291 CB ARG A 17 7.970 -3.488 -0.901 1.00 0.00 C ATOM 292 CG ARG A 17 8.686 -4.672 -1.533 1.00 0.00 C ATOM 293 CD ARG A 17 8.189 -4.928 -2.950 1.00 0.00 C ATOM 294 NE ARG A 17 8.444 -3.779 -3.828 1.00 0.00 N ATOM 295 CZ ARG A 17 8.139 -3.702 -5.125 1.00 0.00 C ATOM 296 NH1 ARG A 17 7.570 -4.726 -5.746 1.00 0.00 N ATOM 297 NH2 ARG A 17 8.419 -2.597 -5.797 1.00 0.00 N ATOM 0 H ARG A 17 7.667 -1.233 0.485 1.00 0.00 H new ATOM 0 HA ARG A 17 8.326 -4.059 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.900 -3.695 -0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.115 -2.613 -1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.759 -4.483 -1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.529 -5.562 -0.924 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.681 -5.812 -3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.120 -5.140 -2.929 1.00 0.00 H new ATOM 0 HE ARG A 17 8.895 -2.966 -3.409 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.362 -5.582 -5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.341 -4.658 -6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.865 -1.811 -5.324 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.189 -2.531 -6.788 1.00 0.00 H new ATOM 311 N GLY A 18 10.596 -3.136 1.501 1.00 0.00 N ATOM 312 CA GLY A 18 11.927 -2.660 1.694 1.00 0.00 C ATOM 313 C GLY A 18 11.867 -1.351 2.429 1.00 0.00 C ATOM 314 O GLY A 18 11.362 -1.289 3.562 1.00 0.00 O ATOM 0 H GLY A 18 10.296 -3.850 2.165 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.510 -3.386 2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.426 -2.532 0.733 1.00 0.00 H new TER 318 GLY A 18