USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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+ 150:sc= -0.697 (180deg=-1.78!) USER MOD Single : A 1 LYS NZ :NH3+ 165:sc=-0.00686 (180deg=-0.158) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.596 -8.892 5.484 1.00 0.00 N ATOM 2 CA LYS A 1 4.409 -8.080 5.105 1.00 0.00 C ATOM 3 C LYS A 1 4.350 -7.851 3.603 1.00 0.00 C ATOM 4 O LYS A 1 3.356 -8.168 2.949 1.00 0.00 O ATOM 5 CB LYS A 1 4.462 -6.739 5.848 1.00 0.00 C ATOM 6 CG LYS A 1 5.843 -6.098 5.873 1.00 0.00 C ATOM 7 CD LYS A 1 6.198 -5.587 7.261 1.00 0.00 C ATOM 8 CE LYS A 1 6.631 -6.722 8.176 1.00 0.00 C ATOM 9 NZ LYS A 1 7.976 -7.249 7.811 1.00 0.00 N ATOM 0 H1 LYS A 1 5.907 -8.627 6.441 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.346 -9.901 5.468 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.367 -8.716 4.809 1.00 0.00 H new ATOM 0 HA LYS A 1 3.507 -8.624 5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.761 -6.048 5.380 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.124 -6.890 6.873 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.588 -6.825 5.551 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.875 -5.273 5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.000 -4.852 7.186 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.337 -5.077 7.694 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.647 -6.370 9.208 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.899 -7.528 8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.344 -7.831 8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.900 -7.829 6.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.624 -6.455 7.636 1.00 0.00 H new ATOM 25 N TRP A 2 5.425 -7.302 3.067 1.00 0.00 N ATOM 26 CA TRP A 2 5.525 -7.022 1.636 1.00 0.00 C ATOM 27 C TRP A 2 4.273 -6.316 1.117 1.00 0.00 C ATOM 28 O TRP A 2 3.284 -6.962 0.769 1.00 0.00 O ATOM 29 CB TRP A 2 5.749 -8.318 0.856 1.00 0.00 C ATOM 30 CG TRP A 2 7.188 -8.734 0.793 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.717 -9.922 1.208 1.00 0.00 C ATOM 32 CD2 TRP A 2 8.283 -7.962 0.282 1.00 0.00 C ATOM 33 NE1 TRP A 2 9.073 -9.937 0.987 1.00 0.00 N ATOM 34 CE2 TRP A 2 9.444 -8.747 0.420 1.00 0.00 C ATOM 35 CE3 TRP A 2 8.395 -6.686 -0.279 1.00 0.00 C ATOM 36 CZ2 TRP A 2 10.700 -8.296 0.019 1.00 0.00 C ATOM 37 CZ3 TRP A 2 9.641 -6.240 -0.677 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.778 -7.043 -0.528 1.00 0.00 C ATOM 0 H TRP A 2 6.252 -7.037 3.603 1.00 0.00 H new ATOM 0 HA TRP A 2 6.377 -6.359 1.487 1.00 0.00 H new ATOM 0 HB2 TRP A 2 5.168 -9.116 1.318 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.370 -8.193 -0.158 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.152 -10.732 1.646 1.00 0.00 H new ATOM 0 HE1 TRP A 2 9.701 -10.709 1.209 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.523 -6.060 -0.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.579 -8.912 0.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.739 -5.256 -1.110 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.737 -6.666 -0.851 1.00 0.00 H new ATOM 49 N CYS A 3 4.327 -4.989 1.059 1.00 0.00 N ATOM 50 CA CYS A 3 3.202 -4.196 0.575 1.00 0.00 C ATOM 51 C CYS A 3 1.987 -4.343 1.486 1.00 0.00 C ATOM 52 O CYS A 3 1.494 -5.450 1.707 1.00 0.00 O ATOM 53 CB CYS A 3 2.838 -4.612 -0.853 1.00 0.00 C ATOM 54 SG CYS A 3 3.230 -3.359 -2.116 1.00 0.00 S ATOM 0 H CYS A 3 5.139 -4.440 1.341 1.00 0.00 H new ATOM 0 HA CYS A 3 3.504 -3.149 0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.365 -5.535 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.771 -4.833 -0.895 1.00 0.00 H new ATOM 59 N PHE A 4 1.505 -3.217 2.002 1.00 0.00 N ATOM 60 CA PHE A 4 0.340 -3.213 2.881 1.00 0.00 C ATOM 61 C PHE A 4 -0.861 -2.584 2.183 1.00 0.00 C ATOM 62 O PHE A 4 -2.011 -2.888 2.502 1.00 0.00 O ATOM 63 CB PHE A 4 0.645 -2.454 4.175 1.00 0.00 C ATOM 64 CG PHE A 4 2.013 -2.728 4.730 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.140 -2.193 4.127 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.172 -3.520 5.856 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.400 -2.443 4.637 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.430 -3.773 6.370 1.00 0.00 C ATOM 69 CZ PHE A 4 4.545 -3.233 5.760 1.00 0.00 C ATOM 0 H PHE A 4 1.903 -2.294 1.827 1.00 0.00 H new ATOM 0 HA PHE A 4 0.100 -4.248 3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.546 -1.384 3.990 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.101 -2.718 4.925 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.033 -1.574 3.249 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.303 -3.944 6.337 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.271 -2.021 4.157 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.541 -4.392 7.248 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.529 -3.428 6.161 1.00 0.00 H new ATOM 79 N ARG A 5 -0.582 -1.706 1.227 1.00 0.00 N ATOM 80 CA ARG A 5 -1.630 -1.027 0.474 1.00 0.00 C ATOM 81 C ARG A 5 -2.517 -0.193 1.392 1.00 0.00 C ATOM 82 O ARG A 5 -3.552 -0.663 1.868 1.00 0.00 O ATOM 83 CB ARG A 5 -2.479 -2.042 -0.294 1.00 0.00 C ATOM 84 CG ARG A 5 -2.857 -1.581 -1.693 1.00 0.00 C ATOM 85 CD ARG A 5 -2.788 -2.723 -2.694 1.00 0.00 C ATOM 86 NE ARG A 5 -2.355 -2.269 -4.012 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.157 -1.669 -4.891 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.431 -1.447 -4.594 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.680 -1.287 -6.068 1.00 0.00 N ATOM 0 H ARG A 5 0.366 -1.447 0.954 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.148 -0.356 -0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.932 -2.982 -0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.389 -2.245 0.271 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.865 -1.167 -1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.187 -0.780 -2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.099 -3.484 -2.328 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.768 -3.193 -2.776 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.381 -2.420 -4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.801 -1.736 -3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.040 -0.987 -5.271 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.700 -1.453 -6.299 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.293 -0.828 -6.742 1.00 0.00 H new ATOM 103 N VAL A 6 -2.106 1.047 1.634 1.00 0.00 N ATOM 104 CA VAL A 6 -2.863 1.953 2.495 1.00 0.00 C ATOM 105 C VAL A 6 -2.268 3.356 2.466 1.00 0.00 C ATOM 106 O VAL A 6 -1.221 3.609 3.062 1.00 0.00 O ATOM 107 CB VAL A 6 -2.914 1.458 3.961 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.287 0.891 4.287 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.828 0.425 4.233 1.00 0.00 C ATOM 0 H VAL A 6 -1.253 1.449 1.247 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.879 1.975 2.102 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.730 2.314 4.610 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.303 0.548 5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.042 1.665 4.149 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.501 0.053 3.624 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.890 0.097 5.271 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.967 -0.431 3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.849 0.869 4.051 1.00 0.00 H new ATOM 119 N CYS A 7 -2.943 4.265 1.770 1.00 0.00 N ATOM 120 CA CYS A 7 -2.478 5.643 1.667 1.00 0.00 C ATOM 121 C CYS A 7 -3.012 6.485 2.820 1.00 0.00 C ATOM 122 O CYS A 7 -4.222 6.671 2.959 1.00 0.00 O ATOM 123 CB CYS A 7 -2.904 6.252 0.329 1.00 0.00 C ATOM 124 SG CYS A 7 -1.591 7.202 -0.506 1.00 0.00 S ATOM 0 H CYS A 7 -3.811 4.073 1.270 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.389 5.637 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.236 5.452 -0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.761 6.905 0.495 1.00 0.00 H new ATOM 129 N TYR A 8 -2.104 6.989 3.649 1.00 0.00 N ATOM 130 CA TYR A 8 -2.485 7.808 4.795 1.00 0.00 C ATOM 131 C TYR A 8 -2.065 9.263 4.596 1.00 0.00 C ATOM 132 O TYR A 8 -1.191 9.770 5.300 1.00 0.00 O ATOM 133 CB TYR A 8 -1.856 7.249 6.075 1.00 0.00 C ATOM 134 CG TYR A 8 -2.767 6.318 6.842 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.381 5.240 6.217 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.013 6.517 8.196 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.214 4.387 6.915 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.844 5.669 8.903 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.442 4.606 8.257 1.00 0.00 C ATOM 140 OH TYR A 8 -5.270 3.759 8.959 1.00 0.00 O ATOM 0 H TYR A 8 -1.099 6.845 3.549 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.571 7.778 4.887 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.940 6.717 5.817 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.571 8.079 6.722 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.204 5.065 5.166 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.547 7.348 8.704 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.683 3.554 6.413 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.024 5.837 9.954 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.323 4.053 9.892 1.00 0.00 H new ATOM 150 N ARG A 9 -2.698 9.927 3.632 1.00 0.00 N ATOM 151 CA ARG A 9 -2.402 11.326 3.335 1.00 0.00 C ATOM 152 C ARG A 9 -0.910 11.534 3.062 1.00 0.00 C ATOM 153 O ARG A 9 -0.472 11.486 1.912 1.00 0.00 O ATOM 154 CB ARG A 9 -2.864 12.222 4.488 1.00 0.00 C ATOM 155 CG ARG A 9 -4.375 12.263 4.658 1.00 0.00 C ATOM 156 CD ARG A 9 -4.776 12.159 6.122 1.00 0.00 C ATOM 157 NE ARG A 9 -4.112 11.045 6.795 1.00 0.00 N ATOM 158 CZ ARG A 9 -4.187 10.820 8.105 1.00 0.00 C ATOM 159 NH1 ARG A 9 -4.895 11.625 8.885 1.00 0.00 N ATOM 160 NH2 ARG A 9 -3.550 9.786 8.636 1.00 0.00 N ATOM 0 H ARG A 9 -3.422 9.517 3.041 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.948 11.601 2.432 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.412 11.870 5.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.498 13.235 4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.764 13.191 4.238 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.827 11.445 4.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.529 13.090 6.632 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.856 12.033 6.194 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.559 10.402 6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.387 12.423 8.482 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.948 11.447 9.888 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.003 9.164 8.041 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.607 9.613 9.640 1.00 0.00 H new ATOM 174 N GLY A 10 -0.134 11.765 4.120 1.00 0.00 N ATOM 175 CA GLY A 10 1.292 11.975 3.958 1.00 0.00 C ATOM 176 C GLY A 10 2.044 10.678 3.732 1.00 0.00 C ATOM 177 O GLY A 10 2.749 10.529 2.734 1.00 0.00 O ATOM 0 H GLY A 10 -0.468 11.810 5.083 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.465 12.644 3.115 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.687 12.471 4.845 1.00 0.00 H new ATOM 181 N ILE A 11 1.890 9.738 4.658 1.00 0.00 N ATOM 182 CA ILE A 11 2.557 8.448 4.551 1.00 0.00 C ATOM 183 C ILE A 11 1.685 7.450 3.797 1.00 0.00 C ATOM 184 O ILE A 11 0.647 7.016 4.295 1.00 0.00 O ATOM 185 CB ILE A 11 2.905 7.876 5.942 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.699 6.575 5.801 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.642 7.649 6.759 1.00 0.00 C ATOM 188 CD1 ILE A 11 5.002 6.740 5.048 1.00 0.00 C ATOM 0 H ILE A 11 1.310 9.846 5.490 1.00 0.00 H new ATOM 0 HA ILE A 11 3.483 8.608 3.999 1.00 0.00 H new ATOM 0 HB ILE A 11 3.525 8.602 6.469 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.910 6.178 6.794 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.083 5.837 5.288 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.908 7.246 7.736 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.117 8.596 6.888 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.994 6.943 6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.511 5.778 4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.797 7.107 4.042 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.637 7.454 5.572 1.00 0.00 H new ATOM 200 N CYS A 12 2.112 7.091 2.590 1.00 0.00 N ATOM 201 CA CYS A 12 1.365 6.149 1.769 1.00 0.00 C ATOM 202 C CYS A 12 2.010 4.770 1.802 1.00 0.00 C ATOM 203 O CYS A 12 3.172 4.605 1.429 1.00 0.00 O ATOM 204 CB CYS A 12 1.276 6.651 0.327 1.00 0.00 C ATOM 205 SG CYS A 12 -0.056 5.881 -0.648 1.00 0.00 S ATOM 0 H CYS A 12 2.970 7.438 2.161 1.00 0.00 H new ATOM 0 HA CYS A 12 0.358 6.069 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.126 7.731 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.228 6.467 -0.170 1.00 0.00 H new ATOM 210 N TYR A 13 1.247 3.778 2.252 1.00 0.00 N ATOM 211 CA TYR A 13 1.744 2.412 2.336 1.00 0.00 C ATOM 212 C TYR A 13 1.296 1.593 1.127 1.00 0.00 C ATOM 213 O TYR A 13 1.036 0.396 1.239 1.00 0.00 O ATOM 214 CB TYR A 13 1.259 1.750 3.627 1.00 0.00 C ATOM 215 CG TYR A 13 2.218 1.900 4.785 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.874 3.102 5.020 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.468 0.839 5.647 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.750 3.243 6.080 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.342 0.970 6.708 1.00 0.00 C ATOM 220 CZ TYR A 13 3.981 2.174 6.921 1.00 0.00 C ATOM 221 OH TYR A 13 4.852 2.309 7.977 1.00 0.00 O ATOM 0 H TYR A 13 0.283 3.896 2.563 1.00 0.00 H new ATOM 0 HA TYR A 13 2.833 2.447 2.342 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.297 2.180 3.906 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.092 0.689 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.696 3.941 4.363 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.970 -0.105 5.484 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.251 4.185 6.249 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.524 0.134 7.368 1.00 0.00 H new ATOM 0 HH TYR A 13 4.901 1.464 8.471 1.00 0.00 H new ATOM 231 N ARG A 14 1.210 2.247 -0.027 1.00 0.00 N ATOM 232 CA ARG A 14 0.796 1.578 -1.255 1.00 0.00 C ATOM 233 C ARG A 14 1.957 0.800 -1.870 1.00 0.00 C ATOM 234 O ARG A 14 1.751 -0.124 -2.656 1.00 0.00 O ATOM 235 CB ARG A 14 0.257 2.599 -2.259 1.00 0.00 C ATOM 236 CG ARG A 14 -0.319 1.969 -3.518 1.00 0.00 C ATOM 237 CD ARG A 14 -0.059 2.834 -4.742 1.00 0.00 C ATOM 238 NE ARG A 14 1.122 2.396 -5.481 1.00 0.00 N ATOM 239 CZ ARG A 14 1.160 1.303 -6.240 1.00 0.00 C ATOM 240 NH1 ARG A 14 0.086 0.533 -6.360 1.00 0.00 N ATOM 241 NH2 ARG A 14 2.275 0.980 -6.882 1.00 0.00 N ATOM 0 H ARG A 14 1.421 3.239 -0.137 1.00 0.00 H new ATOM 0 HA ARG A 14 0.004 0.872 -1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.515 3.198 -1.776 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.061 3.280 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.122 0.983 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.392 1.823 -3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.929 2.804 -5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.071 3.871 -4.432 1.00 0.00 H new ATOM 0 HE ARG A 14 1.968 2.961 -5.411 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.774 0.777 -5.869 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.121 -0.303 -6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.103 1.569 -6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.304 0.143 -7.464 1.00 0.00 H new ATOM 255 N ARG A 15 3.179 1.178 -1.504 1.00 0.00 N ATOM 256 CA ARG A 15 4.372 0.515 -2.015 1.00 0.00 C ATOM 257 C ARG A 15 4.778 -0.642 -1.110 1.00 0.00 C ATOM 258 O ARG A 15 4.359 -0.714 0.046 1.00 0.00 O ATOM 259 CB ARG A 15 5.524 1.514 -2.137 1.00 0.00 C ATOM 260 CG ARG A 15 6.731 0.967 -2.882 1.00 0.00 C ATOM 261 CD ARG A 15 6.369 0.557 -4.300 1.00 0.00 C ATOM 262 NE ARG A 15 7.541 0.516 -5.173 1.00 0.00 N ATOM 263 CZ ARG A 15 8.473 -0.432 -5.121 1.00 0.00 C ATOM 264 NH1 ARG A 15 8.377 -1.419 -4.239 1.00 0.00 N ATOM 265 NH2 ARG A 15 9.504 -0.394 -5.954 1.00 0.00 N ATOM 0 H ARG A 15 3.368 1.941 -0.854 1.00 0.00 H new ATOM 0 HA ARG A 15 4.142 0.116 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.166 2.407 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.833 1.822 -1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.516 1.722 -2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.133 0.108 -2.345 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.894 -0.424 -4.284 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.639 1.258 -4.705 1.00 0.00 H new ATOM 0 HE ARG A 15 7.651 1.259 -5.863 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.586 -1.454 -3.596 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.095 -2.143 -4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.582 0.362 -6.634 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.219 -1.121 -5.914 1.00 0.00 H new ATOM 279 N CYS A 16 5.594 -1.548 -1.640 1.00 0.00 N ATOM 280 CA CYS A 16 6.051 -2.701 -0.875 1.00 0.00 C ATOM 281 C CYS A 16 7.368 -2.404 -0.174 1.00 0.00 C ATOM 282 O CYS A 16 7.422 -2.277 1.050 1.00 0.00 O ATOM 283 CB CYS A 16 6.201 -3.924 -1.786 1.00 0.00 C ATOM 284 SG CYS A 16 4.883 -4.098 -3.036 1.00 0.00 S ATOM 0 H CYS A 16 5.951 -1.505 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 16 5.301 -2.918 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.163 -3.867 -2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.220 -4.822 -1.168 1.00 0.00 H new ATOM 289 N ARG A 17 8.423 -2.294 -0.960 1.00 0.00 N ATOM 290 CA ARG A 17 9.754 -2.010 -0.434 1.00 0.00 C ATOM 291 C ARG A 17 10.155 -3.026 0.632 1.00 0.00 C ATOM 292 O ARG A 17 9.718 -2.868 1.791 1.00 0.00 O ATOM 293 CB ARG A 17 9.803 -0.595 0.149 1.00 0.00 C ATOM 294 CG ARG A 17 11.159 0.077 0.001 1.00 0.00 C ATOM 295 CD ARG A 17 11.023 1.527 -0.437 1.00 0.00 C ATOM 296 NE ARG A 17 11.971 1.868 -1.496 1.00 0.00 N ATOM 297 CZ ARG A 17 11.794 1.559 -2.778 1.00 0.00 C ATOM 298 NH1 ARG A 17 10.708 0.902 -3.166 1.00 0.00 N ATOM 299 NH2 ARG A 17 12.707 1.907 -3.675 1.00 0.00 N ATOM 300 OXT ARG A 17 10.900 -3.969 0.298 1.00 0.00 O ATOM 0 H ARG A 17 8.387 -2.397 -1.974 1.00 0.00 H new ATOM 0 HA ARG A 17 10.463 -2.083 -1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.047 0.018 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.541 -0.637 1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.693 0.032 0.950 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.758 -0.469 -0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.007 1.706 -0.788 1.00 0.00 H new ATOM 0 HD3 ARG A 17 11.185 2.182 0.419 1.00 0.00 H new ATOM 0 HE ARG A 17 12.819 2.373 -1.237 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.003 0.631 -2.480 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.578 0.668 -4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.544 2.411 -3.382 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.572 1.671 -4.658 1.00 0.00 H new TER 314 ARG A 17