USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -7.776 -1.214 0.227 1.00 0.00 N ATOM 26 CA TRP A 2 -6.729 -1.880 0.993 1.00 0.00 C ATOM 27 C TRP A 2 -5.868 -2.758 0.090 1.00 0.00 C ATOM 28 O TRP A 2 -6.312 -3.204 -0.968 1.00 0.00 O ATOM 29 CB TRP A 2 -7.345 -2.722 2.115 1.00 0.00 C ATOM 30 CG TRP A 2 -6.922 -2.284 3.483 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.158 -1.073 4.066 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.185 -3.053 4.441 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.615 -1.042 5.328 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.013 -2.246 5.581 1.00 0.00 C ATOM 35 CE3 TRP A 2 -5.656 -4.347 4.447 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -5.334 -2.690 6.713 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.982 -4.787 5.570 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.827 -3.960 6.691 1.00 0.00 C ATOM 0 HA TRP A 2 -6.092 -1.114 1.434 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -8.431 -2.671 2.044 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.065 -3.766 1.972 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.694 -0.257 3.603 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.654 -0.251 5.971 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.772 -4.992 3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.212 -2.054 7.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.568 -5.784 5.584 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.297 -4.333 7.555 1.00 0.00 H new ATOM 49 N CYS A 3 -4.632 -2.998 0.515 1.00 0.00 N ATOM 50 CA CYS A 3 -3.699 -3.818 -0.251 1.00 0.00 C ATOM 51 C CYS A 3 -2.352 -3.897 0.460 1.00 0.00 C ATOM 52 O CYS A 3 -1.964 -4.950 0.967 1.00 0.00 O ATOM 53 CB CYS A 3 -3.515 -3.236 -1.657 1.00 0.00 C ATOM 54 SG CYS A 3 -4.224 -4.260 -2.987 1.00 0.00 S ATOM 0 H CYS A 3 -4.252 -2.635 1.389 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.110 -4.824 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.973 -2.247 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.450 -3.101 -1.846 1.00 0.00 H new ATOM 59 N PHE A 4 -1.648 -2.772 0.493 1.00 0.00 N ATOM 60 CA PHE A 4 -0.347 -2.694 1.143 1.00 0.00 C ATOM 61 C PHE A 4 0.067 -1.240 1.325 1.00 0.00 C ATOM 62 O PHE A 4 1.245 -0.895 1.216 1.00 0.00 O ATOM 63 CB PHE A 4 0.707 -3.441 0.323 1.00 0.00 C ATOM 64 CG PHE A 4 2.050 -3.503 0.991 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.153 -3.816 2.337 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.208 -3.247 0.275 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.387 -3.874 2.957 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.445 -3.303 0.889 1.00 0.00 C ATOM 69 CZ PHE A 4 4.534 -3.616 2.232 1.00 0.00 C ATOM 0 H PHE A 4 -1.960 -1.896 0.074 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.424 -3.164 2.124 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.357 -4.456 0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.814 -2.954 -0.646 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.259 -4.017 2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.143 -3.001 -0.775 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.454 -4.121 4.006 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.341 -3.102 0.320 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.499 -3.659 2.714 1.00 0.00 H new ATOM 79 N ARG A 5 -0.916 -0.388 1.600 1.00 0.00 N ATOM 80 CA ARG A 5 -0.669 1.036 1.793 1.00 0.00 C ATOM 81 C ARG A 5 -0.170 1.673 0.505 1.00 0.00 C ATOM 82 O ARG A 5 0.647 2.595 0.527 1.00 0.00 O ATOM 83 CB ARG A 5 0.339 1.259 2.920 1.00 0.00 C ATOM 84 CG ARG A 5 -0.077 0.617 4.232 1.00 0.00 C ATOM 85 CD ARG A 5 -0.875 1.580 5.097 1.00 0.00 C ATOM 86 NE ARG A 5 -1.587 0.888 6.170 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.645 1.391 6.803 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.121 2.587 6.475 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.232 0.694 7.766 1.00 0.00 N ATOM 0 H ARG A 5 -1.894 -0.661 1.694 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.610 1.510 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.306 0.858 2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.472 2.330 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.674 -0.272 4.030 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.810 0.289 4.774 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.203 2.323 5.527 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.590 2.119 4.475 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.254 -0.034 6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.676 3.127 5.733 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.932 2.965 6.965 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.873 -0.226 8.021 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.043 1.078 8.252 1.00 0.00 H new ATOM 103 N VAL A 6 -0.677 1.178 -0.615 1.00 0.00 N ATOM 104 CA VAL A 6 -0.296 1.696 -1.923 1.00 0.00 C ATOM 105 C VAL A 6 -0.794 3.125 -2.097 1.00 0.00 C ATOM 106 O VAL A 6 -1.446 3.668 -1.205 1.00 0.00 O ATOM 107 CB VAL A 6 -0.851 0.820 -3.062 1.00 0.00 C ATOM 108 CG1 VAL A 6 -0.151 -0.531 -3.090 1.00 0.00 C ATOM 109 CG2 VAL A 6 -2.356 0.650 -2.918 1.00 0.00 C ATOM 0 H VAL A 6 -1.355 0.416 -0.645 1.00 0.00 H new ATOM 0 HA VAL A 6 0.793 1.680 -1.973 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.655 1.321 -4.010 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.557 -1.135 -3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.918 -0.384 -3.247 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.311 -1.043 -2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.731 0.028 -3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.579 0.173 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.838 1.627 -2.956 1.00 0.00 H new ATOM 119 N CYS A 7 -0.482 3.732 -3.246 1.00 0.00 N ATOM 120 CA CYS A 7 -0.893 5.109 -3.537 1.00 0.00 C ATOM 121 C CYS A 7 -2.266 5.419 -2.959 1.00 0.00 C ATOM 122 O CYS A 7 -3.218 4.662 -3.144 1.00 0.00 O ATOM 123 CB CYS A 7 -0.871 5.365 -5.043 1.00 0.00 C ATOM 124 SG CYS A 7 0.793 5.721 -5.702 1.00 0.00 S ATOM 0 H CYS A 7 0.055 3.290 -3.992 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.178 5.777 -3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.277 4.494 -5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.529 6.204 -5.270 1.00 0.00 H new ATOM 129 N TYR A 8 -2.341 6.531 -2.230 1.00 0.00 N ATOM 130 CA TYR A 8 -3.578 6.955 -1.583 1.00 0.00 C ATOM 131 C TYR A 8 -3.745 6.222 -0.254 1.00 0.00 C ATOM 132 O TYR A 8 -2.858 5.474 0.165 1.00 0.00 O ATOM 133 CB TYR A 8 -4.786 6.702 -2.493 1.00 0.00 C ATOM 134 CG TYR A 8 -5.913 7.691 -2.303 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.662 9.054 -2.224 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.228 7.257 -2.203 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.692 9.959 -2.049 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.263 8.153 -2.029 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.990 9.504 -1.952 1.00 0.00 C ATOM 140 OH TYR A 8 -9.019 10.401 -1.779 1.00 0.00 O ATOM 0 H TYR A 8 -1.552 7.158 -2.073 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.522 8.027 -1.392 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.459 6.734 -3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.163 5.696 -2.309 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.646 9.413 -2.300 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.445 6.201 -2.262 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.481 11.017 -1.989 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.281 7.799 -1.954 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.870 9.917 -1.731 1.00 0.00 H new ATOM 150 N ARG A 9 -4.883 6.445 0.404 1.00 0.00 N ATOM 151 CA ARG A 9 -5.179 5.812 1.690 1.00 0.00 C ATOM 152 C ARG A 9 -3.934 5.702 2.568 1.00 0.00 C ATOM 153 O ARG A 9 -3.751 4.717 3.284 1.00 0.00 O ATOM 154 CB ARG A 9 -5.787 4.424 1.470 1.00 0.00 C ATOM 155 CG ARG A 9 -6.873 4.398 0.406 1.00 0.00 C ATOM 156 CD ARG A 9 -6.330 3.925 -0.933 1.00 0.00 C ATOM 157 NE ARG A 9 -6.383 2.470 -1.063 1.00 0.00 N ATOM 158 CZ ARG A 9 -5.346 1.660 -0.849 1.00 0.00 C ATOM 159 NH1 ARG A 9 -4.162 2.153 -0.502 1.00 0.00 N ATOM 160 NH2 ARG A 9 -5.492 0.349 -0.985 1.00 0.00 N ATOM 0 H ARG A 9 -5.620 7.064 0.065 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.898 6.445 2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.995 3.730 1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.203 4.065 2.411 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.681 3.740 0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.299 5.395 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.904 4.382 -1.739 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.299 4.262 -1.045 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.271 2.047 -1.335 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.040 3.160 -0.397 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.375 1.524 -0.341 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.397 -0.038 -1.253 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.700 -0.272 -0.822 1.00 0.00 H new ATOM 174 N GLY A 10 -3.084 6.721 2.511 1.00 0.00 N ATOM 175 CA GLY A 10 -1.874 6.715 3.313 1.00 0.00 C ATOM 176 C GLY A 10 -0.652 7.212 2.561 1.00 0.00 C ATOM 177 O GLY A 10 -0.144 8.295 2.849 1.00 0.00 O ATOM 0 H GLY A 10 -3.210 7.548 1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.028 7.338 4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.686 5.701 3.667 1.00 0.00 H new ATOM 181 N ILE A 11 -0.174 6.417 1.605 1.00 0.00 N ATOM 182 CA ILE A 11 1.007 6.785 0.826 1.00 0.00 C ATOM 183 C ILE A 11 1.036 6.045 -0.512 1.00 0.00 C ATOM 184 O ILE A 11 0.024 5.498 -0.941 1.00 0.00 O ATOM 185 CB ILE A 11 2.305 6.479 1.608 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.440 4.974 1.861 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.326 7.243 2.922 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.812 4.426 1.527 1.00 0.00 C ATOM 0 H ILE A 11 -0.584 5.518 1.352 1.00 0.00 H new ATOM 0 HA ILE A 11 0.949 7.857 0.638 1.00 0.00 H new ATOM 0 HB ILE A 11 3.154 6.803 1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.221 4.769 2.909 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.692 4.446 1.269 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.246 7.016 3.460 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.277 8.313 2.721 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.469 6.948 3.528 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.836 3.355 1.730 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.026 4.600 0.473 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.563 4.928 2.137 1.00 0.00 H new ATOM 200 N CYS A 12 2.198 6.028 -1.168 1.00 0.00 N ATOM 201 CA CYS A 12 2.339 5.348 -2.452 1.00 0.00 C ATOM 202 C CYS A 12 3.268 4.146 -2.343 1.00 0.00 C ATOM 203 O CYS A 12 4.421 4.267 -1.934 1.00 0.00 O ATOM 204 CB CYS A 12 2.847 6.313 -3.526 1.00 0.00 C ATOM 205 SG CYS A 12 1.523 7.156 -4.461 1.00 0.00 S ATOM 0 H CYS A 12 3.050 6.476 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 12 1.352 4.989 -2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.478 7.065 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.476 5.762 -4.225 1.00 0.00 H new ATOM 210 N TYR A 13 2.743 2.984 -2.716 1.00 0.00 N ATOM 211 CA TYR A 13 3.500 1.742 -2.669 1.00 0.00 C ATOM 212 C TYR A 13 2.970 0.756 -3.705 1.00 0.00 C ATOM 213 O TYR A 13 2.618 -0.379 -3.380 1.00 0.00 O ATOM 214 CB TYR A 13 3.422 1.131 -1.270 1.00 0.00 C ATOM 215 CG TYR A 13 4.720 0.518 -0.808 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.217 -0.629 -1.409 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.448 1.089 0.225 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.407 -1.195 -0.991 1.00 0.00 C ATOM 219 CE2 TYR A 13 6.639 0.531 0.651 1.00 0.00 C ATOM 220 CZ TYR A 13 7.114 -0.610 0.039 1.00 0.00 C ATOM 221 OH TYR A 13 8.300 -1.166 0.459 1.00 0.00 O ATOM 0 H TYR A 13 1.787 2.878 -3.057 1.00 0.00 H new ATOM 0 HA TYR A 13 4.543 1.961 -2.900 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.121 1.903 -0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.644 0.367 -1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.665 -1.087 -2.217 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.079 1.984 0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.781 -2.089 -1.468 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.194 0.986 1.458 1.00 0.00 H new ATOM 0 HH TYR A 13 8.671 -0.631 1.192 1.00 0.00 H new ATOM 231 N ARG A 14 2.911 1.203 -4.956 1.00 0.00 N ATOM 232 CA ARG A 14 2.416 0.373 -6.054 1.00 0.00 C ATOM 233 C ARG A 14 3.007 -1.033 -6.005 1.00 0.00 C ATOM 234 O ARG A 14 4.210 -1.220 -6.187 1.00 0.00 O ATOM 235 CB ARG A 14 2.743 1.028 -7.398 1.00 0.00 C ATOM 236 CG ARG A 14 2.214 2.447 -7.529 1.00 0.00 C ATOM 237 CD ARG A 14 0.714 2.508 -7.286 1.00 0.00 C ATOM 238 NE ARG A 14 -0.037 1.783 -8.307 1.00 0.00 N ATOM 239 CZ ARG A 14 -1.366 1.773 -8.382 1.00 0.00 C ATOM 240 NH1 ARG A 14 -2.093 2.445 -7.498 1.00 0.00 N ATOM 241 NH2 ARG A 14 -1.970 1.091 -9.346 1.00 0.00 N ATOM 0 H ARG A 14 3.201 2.140 -5.237 1.00 0.00 H new ATOM 0 HA ARG A 14 1.335 0.288 -5.944 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.824 1.039 -7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.327 0.419 -8.200 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.726 3.094 -6.817 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.438 2.829 -8.525 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.489 2.090 -6.305 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.392 3.549 -7.270 1.00 0.00 H new ATOM 0 HE ARG A 14 0.487 1.253 -9.003 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.634 2.973 -6.756 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.111 2.433 -7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.416 0.575 -10.029 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.988 1.083 -9.404 1.00 0.00 H new ATOM 255 N ARG A 15 2.148 -2.018 -5.762 1.00 0.00 N ATOM 256 CA ARG A 15 2.574 -3.411 -5.693 1.00 0.00 C ATOM 257 C ARG A 15 1.379 -4.330 -5.438 1.00 0.00 C ATOM 258 O ARG A 15 0.721 -4.774 -6.378 1.00 0.00 O ATOM 259 CB ARG A 15 3.647 -3.588 -4.609 1.00 0.00 C ATOM 260 CG ARG A 15 4.067 -5.033 -4.392 1.00 0.00 C ATOM 261 CD ARG A 15 4.960 -5.529 -5.519 1.00 0.00 C ATOM 262 NE ARG A 15 6.061 -4.608 -5.791 1.00 0.00 N ATOM 263 CZ ARG A 15 7.109 -4.445 -4.987 1.00 0.00 C ATOM 264 NH1 ARG A 15 7.204 -5.137 -3.859 1.00 0.00 N ATOM 265 NH2 ARG A 15 8.066 -3.588 -5.313 1.00 0.00 N ATOM 0 H ARG A 15 1.150 -1.876 -5.609 1.00 0.00 H new ATOM 0 HA ARG A 15 3.010 -3.689 -6.653 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.525 -3.001 -4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.271 -3.184 -3.669 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.595 -5.121 -3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.181 -5.664 -4.324 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.362 -6.508 -5.259 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.365 -5.659 -6.423 1.00 0.00 H new ATOM 0 HE ARG A 15 6.024 -4.057 -6.648 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.471 -5.799 -3.603 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.010 -5.007 -3.247 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.999 -3.054 -6.179 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.870 -3.462 -4.697 1.00 0.00 H new ATOM 279 N CYS A 16 1.102 -4.603 -4.168 1.00 0.00 N ATOM 280 CA CYS A 16 -0.016 -5.462 -3.779 1.00 0.00 C ATOM 281 C CYS A 16 -0.098 -6.714 -4.657 1.00 0.00 C ATOM 282 O CYS A 16 0.543 -7.725 -4.370 1.00 0.00 O ATOM 283 CB CYS A 16 -1.332 -4.678 -3.826 1.00 0.00 C ATOM 284 SG CYS A 16 -2.793 -5.656 -3.345 1.00 0.00 S ATOM 0 H CYS A 16 1.641 -4.239 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 16 0.158 -5.793 -2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.252 -3.814 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.480 -4.295 -4.836 1.00 0.00 H new ATOM 289 N ARG A 17 -0.886 -6.641 -5.723 1.00 0.00 N ATOM 290 CA ARG A 17 -1.050 -7.767 -6.636 1.00 0.00 C ATOM 291 C ARG A 17 0.146 -7.880 -7.577 1.00 0.00 C ATOM 292 O ARG A 17 0.580 -9.020 -7.846 1.00 0.00 O ATOM 293 CB ARG A 17 -2.339 -7.608 -7.446 1.00 0.00 C ATOM 294 CG ARG A 17 -2.580 -8.738 -8.437 1.00 0.00 C ATOM 295 CD ARG A 17 -2.627 -8.226 -9.869 1.00 0.00 C ATOM 296 NE ARG A 17 -3.983 -7.867 -10.278 1.00 0.00 N ATOM 297 CZ ARG A 17 -4.283 -7.328 -11.458 1.00 0.00 C ATOM 298 NH1 ARG A 17 -3.328 -7.087 -12.348 1.00 0.00 N ATOM 299 NH2 ARG A 17 -5.542 -7.033 -11.750 1.00 0.00 N ATOM 300 OXT ARG A 17 0.637 -6.829 -8.039 1.00 0.00 O ATOM 0 H ARG A 17 -1.423 -5.812 -5.977 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.112 -8.680 -6.044 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.184 -7.551 -6.760 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.304 -6.663 -7.987 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.789 -9.481 -8.342 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.518 -9.239 -8.198 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.977 -7.356 -9.964 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.236 -8.991 -10.540 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.744 -8.039 -9.621 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.358 -7.315 -12.130 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.564 -6.674 -13.250 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.280 -7.219 -11.071 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.773 -6.620 -12.654 1.00 0.00 H new