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 -8.423 0.685 1.483 1.00 0.00 N ATOM 26 CA TRP A 2 -8.293 -0.429 0.547 1.00 0.00 C ATOM 27 C TRP A 2 -6.919 -0.418 -0.117 1.00 0.00 C ATOM 28 O TRP A 2 -6.020 0.309 0.308 1.00 0.00 O ATOM 29 CB TRP A 2 -9.389 -0.374 -0.524 1.00 0.00 C ATOM 30 CG TRP A 2 -10.605 0.399 -0.107 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.681 1.742 0.114 1.00 0.00 C ATOM 32 CD2 TRP A 2 -11.915 -0.126 0.137 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.960 2.087 0.483 1.00 0.00 N ATOM 34 CE2 TRP A 2 -12.735 0.958 0.503 1.00 0.00 C ATOM 35 CE3 TRP A 2 -12.475 -1.406 0.082 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.084 0.801 0.813 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -13.813 -1.561 0.390 1.00 0.00 C ATOM 38 CH2 TRP A 2 -14.605 -0.464 0.751 1.00 0.00 C ATOM 0 HA TRP A 2 -8.404 -1.354 1.113 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -8.978 0.074 -1.429 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.686 -1.391 -0.779 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.858 2.434 0.014 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -12.279 3.030 0.705 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.873 -2.258 -0.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -14.696 1.646 1.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.256 -2.545 0.352 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -15.648 -0.619 0.985 1.00 0.00 H new ATOM 49 N CYS A 3 -6.764 -1.228 -1.162 1.00 0.00 N ATOM 50 CA CYS A 3 -5.501 -1.314 -1.892 1.00 0.00 C ATOM 51 C CYS A 3 -4.320 -1.435 -0.929 1.00 0.00 C ATOM 52 O CYS A 3 -3.257 -0.860 -1.157 1.00 0.00 O ATOM 53 CB CYS A 3 -5.321 -0.086 -2.789 1.00 0.00 C ATOM 54 SG CYS A 3 -4.918 -0.471 -4.527 1.00 0.00 S ATOM 0 H CYS A 3 -7.499 -1.836 -1.523 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.531 -2.208 -2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.237 0.504 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.529 0.538 -2.375 1.00 0.00 H new ATOM 59 N PHE A 4 -4.518 -2.183 0.153 1.00 0.00 N ATOM 60 CA PHE A 4 -3.474 -2.372 1.154 1.00 0.00 C ATOM 61 C PHE A 4 -2.987 -1.022 1.693 1.00 0.00 C ATOM 62 O PHE A 4 -3.664 -0.399 2.510 1.00 0.00 O ATOM 63 CB PHE A 4 -2.313 -3.179 0.563 1.00 0.00 C ATOM 64 CG PHE A 4 -2.694 -4.575 0.165 1.00 0.00 C ATOM 65 CD1 PHE A 4 -3.107 -5.494 1.118 1.00 0.00 C ATOM 66 CD2 PHE A 4 -2.640 -4.968 -1.161 1.00 0.00 C ATOM 67 CE1 PHE A 4 -3.461 -6.778 0.752 1.00 0.00 C ATOM 68 CE2 PHE A 4 -2.991 -6.252 -1.532 1.00 0.00 C ATOM 69 CZ PHE A 4 -3.402 -7.159 -0.574 1.00 0.00 C ATOM 0 H PHE A 4 -5.392 -2.668 0.358 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.891 -2.933 1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.924 -2.655 -0.310 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.505 -3.226 1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.152 -5.203 2.157 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.320 -4.263 -1.914 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.784 -7.484 1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.944 -6.546 -2.570 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.676 -8.163 -0.862 1.00 0.00 H new ATOM 79 N ARG A 5 -1.821 -0.565 1.233 1.00 0.00 N ATOM 80 CA ARG A 5 -1.274 0.714 1.675 1.00 0.00 C ATOM 81 C ARG A 5 -0.523 1.394 0.543 1.00 0.00 C ATOM 82 O ARG A 5 0.437 2.131 0.768 1.00 0.00 O ATOM 83 CB ARG A 5 -0.341 0.530 2.875 1.00 0.00 C ATOM 84 CG ARG A 5 -0.713 -0.641 3.770 1.00 0.00 C ATOM 85 CD ARG A 5 -0.024 -1.925 3.333 1.00 0.00 C ATOM 86 NE ARG A 5 0.868 -2.447 4.367 1.00 0.00 N ATOM 87 CZ ARG A 5 2.150 -2.103 4.490 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.698 -1.232 3.650 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.886 -2.632 5.458 1.00 0.00 N ATOM 0 H ARG A 5 -1.241 -1.061 0.557 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.110 1.344 1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.677 0.389 2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.344 1.444 3.469 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.439 -0.413 4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.793 -0.784 3.752 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.776 -2.676 3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.546 -1.739 2.423 1.00 0.00 H new ATOM 0 HE ARG A 5 0.486 -3.116 5.036 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.137 -0.821 2.904 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.680 -0.974 3.751 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.471 -3.301 6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.867 -2.370 5.554 1.00 0.00 H new ATOM 103 N VAL A 6 -0.972 1.139 -0.674 1.00 0.00 N ATOM 104 CA VAL A 6 -0.349 1.722 -1.857 1.00 0.00 C ATOM 105 C VAL A 6 -0.875 3.129 -2.116 1.00 0.00 C ATOM 106 O VAL A 6 -1.622 3.674 -1.307 1.00 0.00 O ATOM 107 CB VAL A 6 -0.567 0.854 -3.112 1.00 0.00 C ATOM 108 CG1 VAL A 6 0.366 -0.345 -3.094 1.00 0.00 C ATOM 109 CG2 VAL A 6 -2.019 0.413 -3.221 1.00 0.00 C ATOM 0 H VAL A 6 -1.767 0.531 -0.872 1.00 0.00 H new ATOM 0 HA VAL A 6 0.721 1.769 -1.654 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.335 1.455 -3.991 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.200 -0.948 -3.986 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.400 -0.001 -3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.168 -0.947 -2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.148 -0.198 -4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.289 -0.170 -2.341 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.662 1.291 -3.286 1.00 0.00 H new ATOM 119 N CYS A 7 -0.461 3.709 -3.243 1.00 0.00 N ATOM 120 CA CYS A 7 -0.861 5.069 -3.625 1.00 0.00 C ATOM 121 C CYS A 7 -2.335 5.329 -3.327 1.00 0.00 C ATOM 122 O CYS A 7 -3.199 5.151 -4.187 1.00 0.00 O ATOM 123 CB CYS A 7 -0.567 5.322 -5.108 1.00 0.00 C ATOM 124 SG CYS A 7 0.996 4.586 -5.699 1.00 0.00 S ATOM 0 H CYS A 7 0.157 3.255 -3.915 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.272 5.762 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.390 4.925 -5.703 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.538 6.398 -5.282 1.00 0.00 H new ATOM 129 N TYR A 8 -2.598 5.754 -2.094 1.00 0.00 N ATOM 130 CA TYR A 8 -3.948 6.051 -1.625 1.00 0.00 C ATOM 131 C TYR A 8 -3.953 6.135 -0.103 1.00 0.00 C ATOM 132 O TYR A 8 -3.025 5.652 0.548 1.00 0.00 O ATOM 133 CB TYR A 8 -4.945 4.980 -2.092 1.00 0.00 C ATOM 134 CG TYR A 8 -6.337 5.159 -1.529 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.193 6.126 -2.038 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.794 4.363 -0.486 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.465 6.296 -1.526 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.065 4.526 0.032 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.896 5.494 -0.491 1.00 0.00 C ATOM 140 OH TYR A 8 -10.161 5.661 0.024 1.00 0.00 O ATOM 0 H TYR A 8 -1.876 5.903 -1.389 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.256 7.008 -2.047 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.998 4.996 -3.181 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.570 3.997 -1.805 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.859 6.757 -2.849 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.145 3.604 -0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.118 7.053 -1.934 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.405 3.898 0.842 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.308 5.016 0.747 1.00 0.00 H new ATOM 150 N ARG A 9 -5.007 6.741 0.451 1.00 0.00 N ATOM 151 CA ARG A 9 -5.173 6.899 1.902 1.00 0.00 C ATOM 152 C ARG A 9 -3.992 6.322 2.691 1.00 0.00 C ATOM 153 O ARG A 9 -4.085 5.234 3.260 1.00 0.00 O ATOM 154 CB ARG A 9 -6.484 6.229 2.335 1.00 0.00 C ATOM 155 CG ARG A 9 -6.622 6.026 3.837 1.00 0.00 C ATOM 156 CD ARG A 9 -6.529 4.555 4.207 1.00 0.00 C ATOM 157 NE ARG A 9 -5.720 4.341 5.406 1.00 0.00 N ATOM 158 CZ ARG A 9 -4.679 3.510 5.472 1.00 0.00 C ATOM 159 NH1 ARG A 9 -4.308 2.801 4.411 1.00 0.00 N ATOM 160 NH2 ARG A 9 -4.005 3.387 6.606 1.00 0.00 N ATOM 0 H ARG A 9 -5.772 7.138 -0.094 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.207 7.966 2.123 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.320 6.834 1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.563 5.260 1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.841 6.583 4.355 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.577 6.428 4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.531 4.158 4.370 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.098 3.999 3.375 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.968 4.862 6.247 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.821 2.889 3.534 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.510 2.169 4.474 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.283 3.927 7.426 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.208 2.752 6.660 1.00 0.00 H new ATOM 174 N GLY A 10 -2.882 7.057 2.717 1.00 0.00 N ATOM 175 CA GLY A 10 -1.708 6.598 3.439 1.00 0.00 C ATOM 176 C GLY A 10 -0.407 6.954 2.745 1.00 0.00 C ATOM 177 O GLY A 10 0.285 7.887 3.152 1.00 0.00 O ATOM 0 H GLY A 10 -2.775 7.959 2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.711 7.032 4.439 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.764 5.516 3.561 1.00 0.00 H new ATOM 181 N ILE A 11 -0.070 6.206 1.697 1.00 0.00 N ATOM 182 CA ILE A 11 1.162 6.445 0.948 1.00 0.00 C ATOM 183 C ILE A 11 1.062 5.860 -0.457 1.00 0.00 C ATOM 184 O ILE A 11 -0.006 5.410 -0.871 1.00 0.00 O ATOM 185 CB ILE A 11 2.380 5.832 1.667 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.120 4.358 1.994 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.700 6.614 2.931 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.960 3.401 1.177 1.00 0.00 C ATOM 0 H ILE A 11 -0.632 5.430 1.347 1.00 0.00 H new ATOM 0 HA ILE A 11 1.297 7.525 0.882 1.00 0.00 H new ATOM 0 HB ILE A 11 3.242 5.890 1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.317 4.189 3.053 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.066 4.137 1.827 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.562 6.168 3.426 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.925 7.648 2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.842 6.587 3.603 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.724 2.376 1.461 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.746 3.542 0.118 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.016 3.595 1.363 1.00 0.00 H new ATOM 200 N CYS A 12 2.171 5.873 -1.196 1.00 0.00 N ATOM 201 CA CYS A 12 2.177 5.341 -2.556 1.00 0.00 C ATOM 202 C CYS A 12 3.387 4.452 -2.810 1.00 0.00 C ATOM 203 O CYS A 12 4.390 4.898 -3.367 1.00 0.00 O ATOM 204 CB CYS A 12 2.137 6.486 -3.578 1.00 0.00 C ATOM 205 SG CYS A 12 2.413 5.992 -5.316 1.00 0.00 S ATOM 0 H CYS A 12 3.067 6.242 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 12 1.284 4.726 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.168 6.980 -3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.891 7.223 -3.303 1.00 0.00 H new ATOM 210 N TYR A 13 3.275 3.181 -2.430 1.00 0.00 N ATOM 211 CA TYR A 13 4.356 2.232 -2.656 1.00 0.00 C ATOM 212 C TYR A 13 4.075 1.404 -3.902 1.00 0.00 C ATOM 213 O TYR A 13 4.747 0.411 -4.178 1.00 0.00 O ATOM 214 CB TYR A 13 4.575 1.339 -1.427 1.00 0.00 C ATOM 215 CG TYR A 13 3.620 0.168 -1.315 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.868 -1.023 -1.987 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.478 0.251 -0.530 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.003 -2.095 -1.882 1.00 0.00 C ATOM 219 CE2 TYR A 13 1.607 -0.817 -0.420 1.00 0.00 C ATOM 220 CZ TYR A 13 1.875 -1.988 -1.097 1.00 0.00 C ATOM 221 OH TYR A 13 1.010 -3.055 -0.988 1.00 0.00 O ATOM 0 H TYR A 13 2.454 2.790 -1.969 1.00 0.00 H new ATOM 0 HA TYR A 13 5.279 2.790 -2.818 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.595 0.957 -1.450 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.484 1.951 -0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.752 -1.112 -2.602 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.266 1.166 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.210 -3.013 -2.413 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.722 -0.735 0.193 1.00 0.00 H new ATOM 0 HH TYR A 13 0.267 -2.814 -0.396 1.00 0.00 H new ATOM 231 N ARG A 14 3.085 1.861 -4.652 1.00 0.00 N ATOM 232 CA ARG A 14 2.663 1.233 -5.904 1.00 0.00 C ATOM 233 C ARG A 14 2.639 -0.296 -5.814 1.00 0.00 C ATOM 234 O ARG A 14 2.961 -0.881 -4.782 1.00 0.00 O ATOM 235 CB ARG A 14 3.580 1.688 -7.039 1.00 0.00 C ATOM 236 CG ARG A 14 3.826 3.193 -7.051 1.00 0.00 C ATOM 237 CD ARG A 14 5.219 3.528 -7.561 1.00 0.00 C ATOM 238 NE ARG A 14 6.253 2.739 -6.896 1.00 0.00 N ATOM 239 CZ ARG A 14 6.704 2.991 -5.669 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.216 4.011 -4.971 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.647 2.225 -5.139 1.00 0.00 N ATOM 0 H ARG A 14 2.542 2.689 -4.409 1.00 0.00 H new ATOM 0 HA ARG A 14 1.640 1.551 -6.106 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.536 1.172 -6.953 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.142 1.391 -7.992 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.081 3.679 -7.680 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.701 3.591 -6.044 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.263 3.351 -8.636 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.416 4.589 -7.405 1.00 0.00 H new ATOM 0 HE ARG A 14 6.653 1.948 -7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.492 4.605 -5.375 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.565 4.199 -4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.027 1.442 -5.671 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.992 2.418 -4.199 1.00 0.00 H new ATOM 255 N ARG A 15 2.239 -0.934 -6.911 1.00 0.00 N ATOM 256 CA ARG A 15 2.159 -2.389 -6.970 1.00 0.00 C ATOM 257 C ARG A 15 1.047 -2.908 -6.068 1.00 0.00 C ATOM 258 O ARG A 15 1.294 -3.684 -5.144 1.00 0.00 O ATOM 259 CB ARG A 15 3.498 -3.015 -6.571 1.00 0.00 C ATOM 260 CG ARG A 15 4.698 -2.367 -7.241 1.00 0.00 C ATOM 261 CD ARG A 15 4.562 -2.365 -8.755 1.00 0.00 C ATOM 262 NE ARG A 15 5.812 -2.725 -9.418 1.00 0.00 N ATOM 263 CZ ARG A 15 6.921 -1.990 -9.356 1.00 0.00 C ATOM 264 NH1 ARG A 15 6.933 -0.850 -8.676 1.00 0.00 N ATOM 265 NH2 ARG A 15 8.021 -2.397 -9.977 1.00 0.00 N ATOM 0 H ARG A 15 1.965 -0.463 -7.773 1.00 0.00 H new ATOM 0 HA ARG A 15 1.930 -2.674 -7.997 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.614 -2.944 -5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.482 -4.076 -6.821 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.806 -1.343 -6.884 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.605 -2.900 -6.958 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.781 -3.066 -9.050 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.246 -1.377 -9.089 1.00 0.00 H new ATOM 0 HE ARG A 15 5.837 -3.589 -9.960 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.090 -0.533 -8.197 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.785 -0.291 -8.632 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.017 -3.272 -10.501 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.871 -1.835 -9.930 1.00 0.00 H new ATOM 279 N CYS A 16 -0.180 -2.476 -6.340 1.00 0.00 N ATOM 280 CA CYS A 16 -1.325 -2.903 -5.551 1.00 0.00 C ATOM 281 C CYS A 16 -1.832 -4.262 -6.024 1.00 0.00 C ATOM 282 O CYS A 16 -2.005 -4.487 -7.222 1.00 0.00 O ATOM 283 CB CYS A 16 -2.452 -1.872 -5.627 1.00 0.00 C ATOM 284 SG CYS A 16 -3.788 -2.154 -4.420 1.00 0.00 S ATOM 0 H CYS A 16 -0.405 -1.832 -7.099 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.001 -2.991 -4.514 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.034 -0.878 -5.467 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.874 -1.882 -6.632 1.00 0.00 H new ATOM 289 N ARG A 17 -2.068 -5.165 -5.077 1.00 0.00 N ATOM 290 CA ARG A 17 -2.555 -6.502 -5.401 1.00 0.00 C ATOM 291 C ARG A 17 -1.572 -7.233 -6.309 1.00 0.00 C ATOM 292 O ARG A 17 -0.785 -8.053 -5.791 1.00 0.00 O ATOM 293 CB ARG A 17 -3.926 -6.421 -6.076 1.00 0.00 C ATOM 294 CG ARG A 17 -5.081 -6.295 -5.096 1.00 0.00 C ATOM 295 CD ARG A 17 -5.590 -4.865 -5.013 1.00 0.00 C ATOM 296 NE ARG A 17 -7.049 -4.803 -4.979 1.00 0.00 N ATOM 297 CZ ARG A 17 -7.751 -3.711 -5.274 1.00 0.00 C ATOM 298 NH1 ARG A 17 -7.132 -2.589 -5.622 1.00 0.00 N ATOM 299 NH2 ARG A 17 -9.076 -3.742 -5.220 1.00 0.00 N ATOM 300 OXT ARG A 17 -1.598 -6.981 -7.533 1.00 0.00 O ATOM 0 H ARG A 17 -1.930 -4.996 -4.081 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.649 -7.062 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.939 -5.566 -6.752 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.074 -7.312 -6.687 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.893 -6.954 -5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.759 -6.625 -4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.186 -4.388 -4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.223 -4.300 -5.870 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.560 -5.645 -4.714 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.113 -2.561 -5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.675 -1.756 -5.847 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.556 -4.602 -4.953 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.615 -2.906 -5.446 1.00 0.00 H new