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 -0.205 -0.124 5.511 1.00 0.00 N ATOM 26 CA TRP A 2 -1.461 -0.848 5.671 1.00 0.00 C ATOM 27 C TRP A 2 -1.378 -2.244 5.048 1.00 0.00 C ATOM 28 O TRP A 2 -2.188 -3.116 5.354 1.00 0.00 O ATOM 29 CB TRP A 2 -2.613 -0.059 5.049 1.00 0.00 C ATOM 30 CG TRP A 2 -2.939 1.195 5.800 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.589 2.468 5.459 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.678 1.296 7.024 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.067 3.357 6.392 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.738 2.661 7.364 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.296 0.365 7.865 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.390 3.116 8.507 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.943 0.819 8.999 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.987 2.184 9.310 1.00 0.00 C ATOM 0 HA TRP A 2 -1.648 -0.964 6.739 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.357 0.197 4.021 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.499 -0.692 5.009 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.019 2.739 4.583 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.943 4.369 6.366 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.268 -0.689 7.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.423 4.168 8.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.423 0.109 9.656 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.503 2.507 10.202 1.00 0.00 H new ATOM 49 N CYS A 3 -0.391 -2.445 4.175 1.00 0.00 N ATOM 50 CA CYS A 3 -0.198 -3.733 3.516 1.00 0.00 C ATOM 51 C CYS A 3 -1.375 -4.065 2.608 1.00 0.00 C ATOM 52 O CYS A 3 -2.437 -4.472 3.079 1.00 0.00 O ATOM 53 CB CYS A 3 -0.010 -4.841 4.556 1.00 0.00 C ATOM 54 SG CYS A 3 1.729 -5.169 4.989 1.00 0.00 S ATOM 0 H CYS A 3 0.287 -1.731 3.909 1.00 0.00 H new ATOM 0 HA CYS A 3 0.700 -3.665 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.554 -4.571 5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.458 -5.760 4.177 1.00 0.00 H new ATOM 59 N PHE A 4 -1.177 -3.889 1.302 1.00 0.00 N ATOM 60 CA PHE A 4 -2.221 -4.169 0.317 1.00 0.00 C ATOM 61 C PHE A 4 -1.820 -3.703 -1.085 1.00 0.00 C ATOM 62 O PHE A 4 -2.413 -4.127 -2.076 1.00 0.00 O ATOM 63 CB PHE A 4 -3.539 -3.498 0.726 1.00 0.00 C ATOM 64 CG PHE A 4 -4.635 -3.638 -0.294 1.00 0.00 C ATOM 65 CD1 PHE A 4 -4.820 -4.834 -0.969 1.00 0.00 C ATOM 66 CD2 PHE A 4 -5.476 -2.576 -0.578 1.00 0.00 C ATOM 67 CE1 PHE A 4 -5.826 -4.968 -1.907 1.00 0.00 C ATOM 68 CE2 PHE A 4 -6.483 -2.702 -1.516 1.00 0.00 C ATOM 69 CZ PHE A 4 -6.659 -3.901 -2.181 1.00 0.00 C ATOM 0 H PHE A 4 -0.301 -3.553 0.901 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.356 -5.250 0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.877 -3.927 1.669 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.356 -2.439 0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.170 -5.671 -0.760 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.344 -1.637 -0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.961 -5.906 -2.425 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.131 -1.865 -1.729 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.446 -4.003 -2.913 1.00 0.00 H new ATOM 79 N ARG A 5 -0.827 -2.819 -1.167 1.00 0.00 N ATOM 80 CA ARG A 5 -0.378 -2.297 -2.454 1.00 0.00 C ATOM 81 C ARG A 5 -1.510 -1.529 -3.125 1.00 0.00 C ATOM 82 O ARG A 5 -2.115 -2.000 -4.088 1.00 0.00 O ATOM 83 CB ARG A 5 0.098 -3.430 -3.362 1.00 0.00 C ATOM 84 CG ARG A 5 1.302 -4.177 -2.818 1.00 0.00 C ATOM 85 CD ARG A 5 1.473 -5.527 -3.496 1.00 0.00 C ATOM 86 NE ARG A 5 1.377 -5.423 -4.951 1.00 0.00 N ATOM 87 CZ ARG A 5 2.325 -4.895 -5.722 1.00 0.00 C ATOM 88 NH1 ARG A 5 3.439 -4.419 -5.182 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.156 -4.843 -7.037 1.00 0.00 N ATOM 0 H ARG A 5 -0.321 -2.451 -0.361 1.00 0.00 H new ATOM 0 HA ARG A 5 0.460 -1.622 -2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.720 -4.135 -3.510 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.347 -3.020 -4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.201 -3.578 -2.966 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.188 -4.320 -1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.441 -5.949 -3.225 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.711 -6.216 -3.130 1.00 0.00 H new ATOM 0 HE ARG A 5 0.533 -5.776 -5.402 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.572 -4.457 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.162 -4.015 -5.777 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.300 -5.207 -7.456 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.882 -4.439 -7.629 1.00 0.00 H new ATOM 103 N VAL A 6 -1.806 -0.354 -2.585 1.00 0.00 N ATOM 104 CA VAL A 6 -2.884 0.480 -3.102 1.00 0.00 C ATOM 105 C VAL A 6 -2.396 1.885 -3.466 1.00 0.00 C ATOM 106 O VAL A 6 -3.004 2.558 -4.296 1.00 0.00 O ATOM 107 CB VAL A 6 -4.028 0.579 -2.071 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.465 0.788 -0.672 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.008 1.688 -2.434 1.00 0.00 C ATOM 0 H VAL A 6 -1.313 0.045 -1.786 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.251 0.005 -4.012 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.578 -0.362 -2.086 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.284 0.856 0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.822 -0.052 -0.409 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.885 1.710 -0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.801 1.731 -1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.483 2.643 -2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.441 1.484 -3.413 1.00 0.00 H new ATOM 119 N CYS A 7 -1.303 2.319 -2.843 1.00 0.00 N ATOM 120 CA CYS A 7 -0.746 3.644 -3.112 1.00 0.00 C ATOM 121 C CYS A 7 -1.679 4.748 -2.612 1.00 0.00 C ATOM 122 O CYS A 7 -2.310 5.443 -3.408 1.00 0.00 O ATOM 123 CB CYS A 7 -0.483 3.817 -4.614 1.00 0.00 C ATOM 124 SG CYS A 7 0.318 5.393 -5.060 1.00 0.00 S ATOM 0 H CYS A 7 -0.787 1.776 -2.151 1.00 0.00 H new ATOM 0 HA CYS A 7 0.198 3.726 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.144 2.994 -4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.430 3.741 -5.148 1.00 0.00 H new ATOM 129 N TYR A 8 -1.751 4.910 -1.291 1.00 0.00 N ATOM 130 CA TYR A 8 -2.596 5.938 -0.685 1.00 0.00 C ATOM 131 C TYR A 8 -2.466 5.929 0.842 1.00 0.00 C ATOM 132 O TYR A 8 -1.459 5.471 1.380 1.00 0.00 O ATOM 133 CB TYR A 8 -4.062 5.769 -1.127 1.00 0.00 C ATOM 134 CG TYR A 8 -4.877 4.793 -0.303 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.292 3.672 0.272 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.238 4.992 -0.110 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.042 2.780 1.015 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.994 4.103 0.629 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.392 2.999 1.190 1.00 0.00 C ATOM 140 OH TYR A 8 -7.141 2.111 1.927 1.00 0.00 O ATOM 0 H TYR A 8 -1.234 4.342 -0.620 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.253 6.911 -1.036 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.549 6.743 -1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.076 5.442 -2.167 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.235 3.495 0.136 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.714 5.858 -0.546 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.572 1.914 1.457 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.052 4.273 0.766 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.073 2.413 1.954 1.00 0.00 H new ATOM 150 N ARG A 9 -3.473 6.454 1.535 1.00 0.00 N ATOM 151 CA ARG A 9 -3.446 6.523 2.995 1.00 0.00 C ATOM 152 C ARG A 9 -2.276 7.383 3.456 1.00 0.00 C ATOM 153 O ARG A 9 -1.499 6.987 4.324 1.00 0.00 O ATOM 154 CB ARG A 9 -3.346 5.120 3.617 1.00 0.00 C ATOM 155 CG ARG A 9 -4.692 4.437 3.823 1.00 0.00 C ATOM 156 CD ARG A 9 -5.732 5.373 4.418 1.00 0.00 C ATOM 157 NE ARG A 9 -6.503 6.059 3.382 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.567 6.819 3.630 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.987 7.002 4.875 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.213 7.401 2.628 1.00 0.00 N ATOM 0 H ARG A 9 -4.317 6.838 1.111 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.380 6.976 3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.726 4.493 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.837 5.195 4.578 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.054 4.057 2.867 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.563 3.577 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.408 4.805 5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.238 6.110 5.051 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.208 5.948 2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.494 6.559 5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.803 7.586 5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.894 7.266 1.669 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.029 7.984 2.817 1.00 0.00 H new ATOM 174 N GLY A 10 -2.157 8.562 2.856 1.00 0.00 N ATOM 175 CA GLY A 10 -1.079 9.468 3.199 1.00 0.00 C ATOM 176 C GLY A 10 -0.084 9.620 2.067 1.00 0.00 C ATOM 177 O GLY A 10 0.458 10.703 1.849 1.00 0.00 O ATOM 0 H GLY A 10 -2.791 8.907 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.493 10.444 3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.565 9.100 4.087 1.00 0.00 H new ATOM 181 N ILE A 11 0.150 8.528 1.345 1.00 0.00 N ATOM 182 CA ILE A 11 1.083 8.527 0.222 1.00 0.00 C ATOM 183 C ILE A 11 1.068 7.178 -0.492 1.00 0.00 C ATOM 184 O ILE A 11 0.306 6.280 -0.129 1.00 0.00 O ATOM 185 CB ILE A 11 2.528 8.836 0.672 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.779 8.313 2.090 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.801 10.331 0.595 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.442 6.849 2.264 1.00 0.00 C ATOM 0 H ILE A 11 -0.296 7.627 1.519 1.00 0.00 H new ATOM 0 HA ILE A 11 0.754 9.312 -0.459 1.00 0.00 H new ATOM 0 HB ILE A 11 3.214 8.325 -0.004 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.827 8.469 2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.189 8.899 2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.823 10.531 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.669 10.673 -0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.106 10.862 1.246 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.645 6.549 3.292 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.387 6.689 2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.051 6.252 1.585 1.00 0.00 H new ATOM 200 N CYS A 12 1.917 7.037 -1.502 1.00 0.00 N ATOM 201 CA CYS A 12 1.999 5.790 -2.252 1.00 0.00 C ATOM 202 C CYS A 12 2.581 4.688 -1.377 1.00 0.00 C ATOM 203 O CYS A 12 3.798 4.511 -1.310 1.00 0.00 O ATOM 204 CB CYS A 12 2.856 5.972 -3.504 1.00 0.00 C ATOM 205 SG CYS A 12 2.301 4.984 -4.933 1.00 0.00 S ATOM 0 H CYS A 12 2.555 7.766 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 12 0.992 5.505 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.856 7.026 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.886 5.705 -3.269 1.00 0.00 H new ATOM 210 N TYR A 13 1.706 3.959 -0.692 1.00 0.00 N ATOM 211 CA TYR A 13 2.139 2.887 0.193 1.00 0.00 C ATOM 212 C TYR A 13 2.667 1.689 -0.586 1.00 0.00 C ATOM 213 O TYR A 13 2.027 1.203 -1.518 1.00 0.00 O ATOM 214 CB TYR A 13 0.991 2.460 1.108 1.00 0.00 C ATOM 215 CG TYR A 13 1.030 3.128 2.462 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.225 3.247 3.160 1.00 0.00 C ATOM 217 CD2 TYR A 13 -0.123 3.641 3.041 1.00 0.00 C ATOM 218 CE1 TYR A 13 2.273 3.858 4.396 1.00 0.00 C ATOM 219 CE2 TYR A 13 -0.085 4.255 4.279 1.00 0.00 C ATOM 220 CZ TYR A 13 1.115 4.361 4.952 1.00 0.00 C ATOM 221 OH TYR A 13 1.156 4.972 6.184 1.00 0.00 O ATOM 0 H TYR A 13 0.695 4.092 -0.733 1.00 0.00 H new ATOM 0 HA TYR A 13 2.958 3.272 0.801 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.043 2.692 0.623 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.025 1.379 1.242 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.133 2.854 2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.063 3.559 2.516 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.211 3.942 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.990 4.650 4.717 1.00 0.00 H new ATOM 0 HH TYR A 13 0.256 5.271 6.431 1.00 0.00 H new ATOM 231 N ARG A 14 3.840 1.218 -0.180 1.00 0.00 N ATOM 232 CA ARG A 14 4.478 0.071 -0.814 1.00 0.00 C ATOM 233 C ARG A 14 5.394 -0.637 0.179 1.00 0.00 C ATOM 234 O ARG A 14 6.375 -1.274 -0.207 1.00 0.00 O ATOM 235 CB ARG A 14 5.279 0.514 -2.041 1.00 0.00 C ATOM 236 CG ARG A 14 6.268 1.634 -1.750 1.00 0.00 C ATOM 237 CD ARG A 14 7.669 1.286 -2.233 1.00 0.00 C ATOM 238 NE ARG A 14 8.146 0.025 -1.670 1.00 0.00 N ATOM 239 CZ ARG A 14 9.417 -0.371 -1.712 1.00 0.00 C ATOM 240 NH1 ARG A 14 10.339 0.390 -2.288 1.00 0.00 N ATOM 241 NH2 ARG A 14 9.767 -1.532 -1.176 1.00 0.00 N ATOM 0 H ARG A 14 4.373 1.617 0.593 1.00 0.00 H new ATOM 0 HA ARG A 14 3.701 -0.622 -1.136 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.821 -0.344 -2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.588 0.843 -2.817 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.933 2.551 -2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.291 1.830 -0.678 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.671 1.221 -3.321 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.356 2.087 -1.960 1.00 0.00 H new ATOM 0 HE ARG A 14 7.466 -0.587 -1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.076 1.284 -2.702 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.311 0.081 -2.317 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.063 -2.121 -0.732 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.740 -1.836 -1.208 1.00 0.00 H new ATOM 255 N ARG A 15 5.067 -0.515 1.463 1.00 0.00 N ATOM 256 CA ARG A 15 5.857 -1.132 2.521 1.00 0.00 C ATOM 257 C ARG A 15 5.264 -2.478 2.933 1.00 0.00 C ATOM 258 O ARG A 15 4.823 -2.652 4.069 1.00 0.00 O ATOM 259 CB ARG A 15 5.936 -0.193 3.730 1.00 0.00 C ATOM 260 CG ARG A 15 7.209 0.637 3.771 1.00 0.00 C ATOM 261 CD ARG A 15 8.445 -0.239 3.881 1.00 0.00 C ATOM 262 NE ARG A 15 9.516 0.211 2.994 1.00 0.00 N ATOM 263 CZ ARG A 15 10.147 1.378 3.126 1.00 0.00 C ATOM 264 NH1 ARG A 15 9.819 2.211 4.105 1.00 0.00 N ATOM 265 NH2 ARG A 15 11.108 1.711 2.274 1.00 0.00 N ATOM 0 H ARG A 15 4.257 0.008 1.795 1.00 0.00 H new ATOM 0 HA ARG A 15 6.863 -1.309 2.140 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.076 0.476 3.717 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.867 -0.783 4.644 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.275 1.248 2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.171 1.321 4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.802 -0.235 4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.182 -1.269 3.639 1.00 0.00 H new ATOM 0 HE ARG A 15 9.797 -0.403 2.230 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.080 1.960 4.762 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.306 3.102 4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.363 1.074 1.519 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.591 2.604 2.374 1.00 0.00 H new ATOM 279 N CYS A 16 5.259 -3.427 2.002 1.00 0.00 N ATOM 280 CA CYS A 16 4.724 -4.757 2.269 1.00 0.00 C ATOM 281 C CYS A 16 5.134 -5.742 1.178 1.00 0.00 C ATOM 282 O CYS A 16 5.565 -5.341 0.096 1.00 0.00 O ATOM 283 CB CYS A 16 3.198 -4.704 2.376 1.00 0.00 C ATOM 284 SG CYS A 16 2.473 -6.075 3.331 1.00 0.00 S ATOM 0 H CYS A 16 5.619 -3.299 1.056 1.00 0.00 H new ATOM 0 HA CYS A 16 5.138 -5.102 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.909 -3.760 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.773 -4.710 1.372 1.00 0.00 H new ATOM 289 N ARG A 17 4.999 -7.032 1.469 1.00 0.00 N ATOM 290 CA ARG A 17 5.356 -8.075 0.514 1.00 0.00 C ATOM 291 C ARG A 17 4.119 -8.602 -0.205 1.00 0.00 C ATOM 292 O ARG A 17 3.854 -8.146 -1.338 1.00 0.00 O ATOM 293 CB ARG A 17 6.074 -9.224 1.225 1.00 0.00 C ATOM 294 CG ARG A 17 7.441 -8.842 1.768 1.00 0.00 C ATOM 295 CD ARG A 17 8.343 -8.287 0.676 1.00 0.00 C ATOM 296 NE ARG A 17 8.492 -6.839 0.775 1.00 0.00 N ATOM 297 CZ ARG A 17 9.304 -6.235 1.640 1.00 0.00 C ATOM 298 NH1 ARG A 17 10.045 -6.952 2.475 1.00 0.00 N ATOM 299 NH2 ARG A 17 9.375 -4.912 1.668 1.00 0.00 N ATOM 300 OXT ARG A 17 3.424 -9.466 0.371 1.00 0.00 O ATOM 0 H ARG A 17 4.644 -7.380 2.360 1.00 0.00 H new ATOM 0 HA ARG A 17 6.027 -7.639 -0.226 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.451 -9.578 2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.188 -10.056 0.530 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.325 -8.099 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.911 -9.716 2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.324 -8.758 0.742 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.931 -8.543 -0.300 1.00 0.00 H new ATOM 0 HE ARG A 17 7.942 -6.255 0.145 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.994 -7.971 2.456 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.666 -6.485 3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.808 -4.357 1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.997 -4.449 2.330 1.00 0.00 H new