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 -7.056 0.911 -1.111 1.00 0.00 N ATOM 26 CA TRP A 2 -7.524 0.039 -2.187 1.00 0.00 C ATOM 27 C TRP A 2 -6.370 -0.372 -3.103 1.00 0.00 C ATOM 28 O TRP A 2 -6.488 -1.319 -3.879 1.00 0.00 O ATOM 29 CB TRP A 2 -8.614 0.737 -3.005 1.00 0.00 C ATOM 30 CG TRP A 2 -9.576 1.527 -2.170 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.494 2.854 -1.864 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.762 1.039 -1.535 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.560 3.224 -1.079 1.00 0.00 N ATOM 34 CE2 TRP A 2 -11.352 2.127 -0.862 1.00 0.00 C ATOM 35 CE3 TRP A 2 -11.387 -0.210 -1.468 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -12.534 2.002 -0.134 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.559 -0.333 -0.745 1.00 0.00 C ATOM 38 CH2 TRP A 2 -13.122 0.768 -0.086 1.00 0.00 C ATOM 0 HA TRP A 2 -7.940 -0.860 -1.732 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -8.144 1.402 -3.730 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.167 -0.012 -3.572 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.707 3.517 -2.191 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.733 4.162 -0.717 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.961 -1.065 -1.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.970 2.849 0.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.049 -1.294 -0.687 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -14.038 0.640 0.471 1.00 0.00 H new ATOM 49 N CYS A 3 -5.258 0.353 -3.006 1.00 0.00 N ATOM 50 CA CYS A 3 -4.081 0.077 -3.822 1.00 0.00 C ATOM 51 C CYS A 3 -3.006 -0.635 -3.001 1.00 0.00 C ATOM 52 O CYS A 3 -1.965 -0.056 -2.689 1.00 0.00 O ATOM 53 CB CYS A 3 -3.533 1.392 -4.381 1.00 0.00 C ATOM 54 SG CYS A 3 -2.829 1.263 -6.055 1.00 0.00 S ATOM 0 H CYS A 3 -5.149 1.140 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.367 -0.578 -4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.335 2.130 -4.393 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.765 1.768 -3.705 1.00 0.00 H new ATOM 59 N PHE A 4 -3.269 -1.890 -2.648 1.00 0.00 N ATOM 60 CA PHE A 4 -2.326 -2.677 -1.855 1.00 0.00 C ATOM 61 C PHE A 4 -1.938 -1.930 -0.582 1.00 0.00 C ATOM 62 O PHE A 4 -0.844 -2.109 -0.047 1.00 0.00 O ATOM 63 CB PHE A 4 -1.077 -3.001 -2.678 1.00 0.00 C ATOM 64 CG PHE A 4 -0.553 -4.394 -2.468 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.094 -4.802 -1.225 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.513 -5.298 -3.519 1.00 0.00 C ATOM 67 CE1 PHE A 4 0.393 -6.081 -1.034 1.00 0.00 C ATOM 68 CE2 PHE A 4 -0.027 -6.578 -3.335 1.00 0.00 C ATOM 69 CZ PHE A 4 0.426 -6.970 -2.090 1.00 0.00 C ATOM 0 H PHE A 4 -4.126 -2.384 -2.897 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.813 -3.611 -1.573 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.305 -2.865 -3.735 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.293 -2.287 -2.427 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.117 -4.111 -0.395 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.866 -4.997 -4.494 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.747 -6.385 -0.060 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.001 -7.271 -4.163 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.805 -7.970 -1.943 1.00 0.00 H new ATOM 79 N ARG A 5 -2.849 -1.088 -0.100 1.00 0.00 N ATOM 80 CA ARG A 5 -2.620 -0.306 1.109 1.00 0.00 C ATOM 81 C ARG A 5 -1.279 0.419 1.066 1.00 0.00 C ATOM 82 O ARG A 5 -0.629 0.607 2.094 1.00 0.00 O ATOM 83 CB ARG A 5 -2.689 -1.202 2.347 1.00 0.00 C ATOM 84 CG ARG A 5 -3.926 -2.088 2.388 1.00 0.00 C ATOM 85 CD ARG A 5 -3.594 -3.490 2.872 1.00 0.00 C ATOM 86 NE ARG A 5 -3.509 -4.446 1.771 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.911 -5.632 1.864 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.348 -6.010 3.005 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.879 -6.442 0.815 1.00 0.00 N ATOM 0 H ARG A 5 -3.759 -0.930 -0.533 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.407 0.446 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.800 -1.832 2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.670 -0.577 3.240 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.672 -1.642 3.046 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.369 -2.141 1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.646 -3.472 3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.356 -3.819 3.579 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.932 -4.190 0.879 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.372 -5.391 3.815 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.891 -6.919 3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.312 -6.157 -0.063 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.421 -7.351 0.886 1.00 0.00 H new ATOM 103 N VAL A 6 -0.879 0.835 -0.129 1.00 0.00 N ATOM 104 CA VAL A 6 0.366 1.548 -0.316 1.00 0.00 C ATOM 105 C VAL A 6 0.238 2.515 -1.475 1.00 0.00 C ATOM 106 O VAL A 6 1.067 2.545 -2.382 1.00 0.00 O ATOM 107 CB VAL A 6 1.536 0.591 -0.566 1.00 0.00 C ATOM 108 CG1 VAL A 6 2.044 0.050 0.759 1.00 0.00 C ATOM 109 CG2 VAL A 6 1.123 -0.535 -1.506 1.00 0.00 C ATOM 0 H VAL A 6 -1.409 0.686 -0.988 1.00 0.00 H new ATOM 0 HA VAL A 6 0.574 2.098 0.602 1.00 0.00 H new ATOM 0 HB VAL A 6 2.346 1.136 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.876 -0.631 0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.380 0.877 1.385 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.241 -0.485 1.266 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.970 -1.202 -1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.300 -1.095 -1.063 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.804 -0.114 -2.460 1.00 0.00 H new ATOM 119 N CYS A 7 -0.826 3.301 -1.419 1.00 0.00 N ATOM 120 CA CYS A 7 -1.120 4.297 -2.438 1.00 0.00 C ATOM 121 C CYS A 7 -2.409 5.023 -2.097 1.00 0.00 C ATOM 122 O CYS A 7 -3.385 4.410 -1.665 1.00 0.00 O ATOM 123 CB CYS A 7 -1.198 3.663 -3.830 1.00 0.00 C ATOM 124 SG CYS A 7 0.020 4.328 -5.014 1.00 0.00 S ATOM 0 H CYS A 7 -1.511 3.266 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.305 5.021 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.050 2.587 -3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.200 3.814 -4.232 1.00 0.00 H new ATOM 129 N TYR A 8 -2.392 6.340 -2.253 1.00 0.00 N ATOM 130 CA TYR A 8 -3.544 7.158 -1.919 1.00 0.00 C ATOM 131 C TYR A 8 -3.662 7.226 -0.395 1.00 0.00 C ATOM 132 O TYR A 8 -2.642 7.343 0.289 1.00 0.00 O ATOM 133 CB TYR A 8 -4.817 6.590 -2.567 1.00 0.00 C ATOM 134 CG TYR A 8 -5.900 7.627 -2.778 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.692 8.725 -3.604 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.126 7.509 -2.141 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.679 9.677 -3.785 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.117 8.453 -2.316 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.888 9.536 -3.137 1.00 0.00 C ATOM 140 OH TYR A 8 -8.874 10.481 -3.314 1.00 0.00 O ATOM 0 H TYR A 8 -1.592 6.862 -2.609 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.417 8.167 -2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.559 6.145 -3.528 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.209 5.789 -1.940 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.746 8.837 -4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.309 6.662 -1.496 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.504 10.525 -4.430 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.066 8.344 -1.813 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.663 10.233 -2.789 1.00 0.00 H new ATOM 150 N ARG A 9 -4.885 7.138 0.139 1.00 0.00 N ATOM 151 CA ARG A 9 -5.112 7.184 1.585 1.00 0.00 C ATOM 152 C ARG A 9 -4.032 6.410 2.345 1.00 0.00 C ATOM 153 O ARG A 9 -4.216 5.241 2.685 1.00 0.00 O ATOM 154 CB ARG A 9 -6.495 6.610 1.914 1.00 0.00 C ATOM 155 CG ARG A 9 -7.598 7.659 1.967 1.00 0.00 C ATOM 156 CD ARG A 9 -8.222 7.889 0.605 1.00 0.00 C ATOM 157 NE ARG A 9 -9.517 8.563 0.698 1.00 0.00 N ATOM 158 CZ ARG A 9 -10.664 7.938 0.956 1.00 0.00 C ATOM 159 NH1 ARG A 9 -10.686 6.625 1.153 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.794 8.631 1.020 1.00 0.00 N ATOM 0 H ARG A 9 -5.736 7.034 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.065 8.226 1.901 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.755 5.861 1.166 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.447 6.098 2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.368 7.342 2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.190 8.597 2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.546 8.487 -0.006 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.348 6.932 0.098 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.543 9.573 0.557 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.820 6.088 1.107 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.569 6.154 1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.783 9.640 0.872 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.674 8.155 1.217 1.00 0.00 H new ATOM 174 N GLY A 10 -2.906 7.070 2.602 1.00 0.00 N ATOM 175 CA GLY A 10 -1.815 6.429 3.311 1.00 0.00 C ATOM 176 C GLY A 10 -0.450 6.745 2.721 1.00 0.00 C ATOM 177 O GLY A 10 0.344 7.455 3.338 1.00 0.00 O ATOM 0 H GLY A 10 -2.731 8.038 2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.834 6.743 4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.967 5.350 3.300 1.00 0.00 H new ATOM 181 N ILE A 11 -0.173 6.213 1.528 1.00 0.00 N ATOM 182 CA ILE A 11 1.115 6.435 0.868 1.00 0.00 C ATOM 183 C ILE A 11 1.006 6.199 -0.651 1.00 0.00 C ATOM 184 O ILE A 11 0.043 6.645 -1.273 1.00 0.00 O ATOM 185 CB ILE A 11 2.202 5.518 1.473 1.00 0.00 C ATOM 186 CG1 ILE A 11 1.801 4.053 1.303 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.422 5.845 2.942 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.975 3.101 1.281 1.00 0.00 C ATOM 0 H ILE A 11 -0.821 5.628 1.001 1.00 0.00 H new ATOM 0 HA ILE A 11 1.401 7.474 1.034 1.00 0.00 H new ATOM 0 HB ILE A 11 3.140 5.689 0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.132 3.772 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.239 3.944 0.375 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.191 5.189 3.350 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.741 6.883 3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.492 5.698 3.491 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.613 2.080 1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.634 3.355 0.451 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.525 3.180 2.219 1.00 0.00 H new ATOM 200 N CYS A 12 1.994 5.501 -1.246 1.00 0.00 N ATOM 201 CA CYS A 12 1.996 5.215 -2.687 1.00 0.00 C ATOM 202 C CYS A 12 3.366 4.722 -3.139 1.00 0.00 C ATOM 203 O CYS A 12 4.214 5.528 -3.523 1.00 0.00 O ATOM 204 CB CYS A 12 1.618 6.467 -3.499 1.00 0.00 C ATOM 205 SG CYS A 12 0.126 6.303 -4.544 1.00 0.00 S ATOM 0 H CYS A 12 2.800 5.126 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 12 1.255 4.436 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.467 7.296 -2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.460 6.733 -4.137 1.00 0.00 H new ATOM 210 N TYR A 13 3.594 3.404 -3.115 1.00 0.00 N ATOM 211 CA TYR A 13 4.897 2.890 -3.558 1.00 0.00 C ATOM 212 C TYR A 13 4.835 2.322 -4.970 1.00 0.00 C ATOM 213 O TYR A 13 5.656 1.491 -5.357 1.00 0.00 O ATOM 214 CB TYR A 13 5.507 1.886 -2.561 1.00 0.00 C ATOM 215 CG TYR A 13 4.805 0.544 -2.406 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.413 -0.230 -3.498 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.574 0.034 -1.136 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.813 -1.463 -3.319 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.973 -1.193 -0.953 1.00 0.00 C ATOM 220 CZ TYR A 13 3.596 -1.939 -2.046 1.00 0.00 C ATOM 221 OH TYR A 13 3.000 -3.167 -1.865 1.00 0.00 O ATOM 0 H TYR A 13 2.925 2.698 -2.807 1.00 0.00 H new ATOM 0 HA TYR A 13 5.572 3.746 -3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.537 1.695 -2.862 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.544 2.363 -1.582 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.581 0.139 -4.499 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.871 0.611 -0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.516 -2.050 -4.175 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.799 -1.568 0.045 1.00 0.00 H new ATOM 0 HH TYR A 13 2.921 -3.354 -0.906 1.00 0.00 H new ATOM 231 N ARG A 14 3.875 2.815 -5.741 1.00 0.00 N ATOM 232 CA ARG A 14 3.694 2.401 -7.134 1.00 0.00 C ATOM 233 C ARG A 14 3.858 0.892 -7.312 1.00 0.00 C ATOM 234 O ARG A 14 4.972 0.396 -7.474 1.00 0.00 O ATOM 235 CB ARG A 14 4.690 3.139 -8.032 1.00 0.00 C ATOM 236 CG ARG A 14 4.324 4.594 -8.277 1.00 0.00 C ATOM 237 CD ARG A 14 5.482 5.526 -7.956 1.00 0.00 C ATOM 238 NE ARG A 14 5.586 5.798 -6.524 1.00 0.00 N ATOM 239 CZ ARG A 14 6.284 6.809 -6.009 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.935 7.648 -6.806 1.00 0.00 N ATOM 241 NH2 ARG A 14 6.325 6.986 -4.697 1.00 0.00 N ATOM 0 H ARG A 14 3.200 3.511 -5.424 1.00 0.00 H new ATOM 0 HA ARG A 14 2.674 2.658 -7.421 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.680 3.093 -7.578 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.755 2.623 -8.990 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.029 4.725 -9.318 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.462 4.861 -7.666 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.413 5.082 -8.309 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.352 6.465 -8.495 1.00 0.00 H new ATOM 0 HE ARG A 14 5.095 5.177 -5.881 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.902 7.520 -7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.468 8.421 -6.407 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.822 6.348 -4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.860 7.760 -4.303 1.00 0.00 H new ATOM 255 N ARG A 15 2.736 0.174 -7.293 1.00 0.00 N ATOM 256 CA ARG A 15 2.741 -1.279 -7.462 1.00 0.00 C ATOM 257 C ARG A 15 1.382 -1.866 -7.086 1.00 0.00 C ATOM 258 O ARG A 15 1.277 -2.702 -6.189 1.00 0.00 O ATOM 259 CB ARG A 15 3.846 -1.924 -6.618 1.00 0.00 C ATOM 260 CG ARG A 15 4.990 -2.495 -7.442 1.00 0.00 C ATOM 261 CD ARG A 15 4.499 -3.539 -8.431 1.00 0.00 C ATOM 262 NE ARG A 15 3.604 -4.508 -7.806 1.00 0.00 N ATOM 263 CZ ARG A 15 2.824 -5.345 -8.487 1.00 0.00 C ATOM 264 NH1 ARG A 15 2.832 -5.336 -9.813 1.00 0.00 N ATOM 265 NH2 ARG A 15 2.037 -6.193 -7.841 1.00 0.00 N ATOM 0 H ARG A 15 1.808 0.577 -7.162 1.00 0.00 H new ATOM 0 HA ARG A 15 2.939 -1.496 -8.512 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.243 -1.181 -5.927 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.412 -2.721 -6.014 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.489 -1.689 -7.980 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.730 -2.941 -6.778 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.981 -3.044 -9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.354 -4.061 -8.862 1.00 0.00 H new ATOM 0 HE ARG A 15 3.574 -4.546 -6.787 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.437 -4.686 -10.315 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.233 -5.979 -10.331 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.028 -6.205 -6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.440 -6.834 -8.364 1.00 0.00 H new ATOM 279 N CYS A 16 0.342 -1.416 -7.776 1.00 0.00 N ATOM 280 CA CYS A 16 -1.011 -1.890 -7.510 1.00 0.00 C ATOM 281 C CYS A 16 -1.984 -1.387 -8.572 1.00 0.00 C ATOM 282 O CYS A 16 -3.145 -1.100 -8.279 1.00 0.00 O ATOM 283 CB CYS A 16 -1.466 -1.431 -6.126 1.00 0.00 C ATOM 284 SG CYS A 16 -1.069 0.305 -5.755 1.00 0.00 S ATOM 0 H CYS A 16 0.409 -0.725 -8.523 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.002 -2.980 -7.541 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.544 -1.572 -6.044 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.003 -2.068 -5.373 1.00 0.00 H new ATOM 289 N ARG A 17 -1.502 -1.282 -9.804 1.00 0.00 N ATOM 290 CA ARG A 17 -2.326 -0.813 -10.913 1.00 0.00 C ATOM 291 C ARG A 17 -1.561 -0.896 -12.229 1.00 0.00 C ATOM 292 O ARG A 17 -2.203 -1.148 -13.271 1.00 0.00 O ATOM 293 CB ARG A 17 -2.785 0.626 -10.668 1.00 0.00 C ATOM 294 CG ARG A 17 -3.788 1.126 -11.695 1.00 0.00 C ATOM 295 CD ARG A 17 -5.202 1.136 -11.138 1.00 0.00 C ATOM 296 NE ARG A 17 -5.648 2.485 -10.796 1.00 0.00 N ATOM 297 CZ ARG A 17 -5.886 3.436 -11.696 1.00 0.00 C ATOM 298 NH1 ARG A 17 -5.721 3.193 -12.990 1.00 0.00 N ATOM 299 NH2 ARG A 17 -6.289 4.635 -11.300 1.00 0.00 N ATOM 300 OXT ARG A 17 -0.326 -0.707 -12.208 1.00 0.00 O ATOM 0 H ARG A 17 -0.543 -1.516 -10.062 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.202 -1.458 -10.978 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.230 0.693 -9.675 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.915 1.282 -10.672 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.514 2.132 -12.012 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.750 0.492 -12.581 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.883 0.704 -11.871 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.246 0.504 -10.251 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.785 2.711 -9.811 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.410 2.273 -13.300 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.905 3.927 -13.674 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.416 4.828 -10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.472 5.365 -11.989 1.00 0.00 H new