USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.026) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 30:sc= -0.803 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.387 -12.395 4.451 1.00 0.00 N ATOM 2 CA LYS A 1 2.549 -12.081 5.638 1.00 0.00 C ATOM 3 C LYS A 1 1.803 -10.764 5.454 1.00 0.00 C ATOM 4 O LYS A 1 0.607 -10.749 5.162 1.00 0.00 O ATOM 5 CB LYS A 1 3.454 -12.021 6.873 1.00 0.00 C ATOM 6 CG LYS A 1 2.736 -11.574 8.137 1.00 0.00 C ATOM 7 CD LYS A 1 2.951 -12.551 9.281 1.00 0.00 C ATOM 8 CE LYS A 1 2.204 -13.855 9.047 1.00 0.00 C ATOM 9 NZ LYS A 1 0.741 -13.705 9.275 1.00 0.00 N ATOM 0 H1 LYS A 1 3.883 -13.296 4.605 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.781 -12.472 3.609 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.084 -11.637 4.308 1.00 0.00 H new ATOM 0 HA LYS A 1 1.799 -12.861 5.766 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.889 -13.006 7.042 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.280 -11.338 6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.094 -10.587 8.429 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.669 -11.479 7.935 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.016 -12.755 9.391 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.614 -12.100 10.214 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.379 -14.196 8.027 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.598 -14.624 9.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.282 -14.635 9.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.576 -13.308 10.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.341 -13.067 8.557 1.00 0.00 H new ATOM 25 N TRP A 2 2.521 -9.669 5.628 1.00 0.00 N ATOM 26 CA TRP A 2 1.941 -8.339 5.487 1.00 0.00 C ATOM 27 C TRP A 2 1.881 -7.923 4.020 1.00 0.00 C ATOM 28 O TRP A 2 2.911 -7.682 3.390 1.00 0.00 O ATOM 29 CB TRP A 2 2.752 -7.318 6.288 1.00 0.00 C ATOM 30 CG TRP A 2 1.910 -6.463 7.185 1.00 0.00 C ATOM 31 CD1 TRP A 2 0.890 -6.877 7.991 1.00 0.00 C ATOM 32 CD2 TRP A 2 2.018 -5.046 7.367 1.00 0.00 C ATOM 33 NE1 TRP A 2 0.355 -5.804 8.663 1.00 0.00 N ATOM 34 CE2 TRP A 2 1.032 -4.670 8.297 1.00 0.00 C ATOM 35 CE3 TRP A 2 2.853 -4.060 6.835 1.00 0.00 C ATOM 36 CZ2 TRP A 2 0.857 -3.349 8.705 1.00 0.00 C ATOM 37 CZ3 TRP A 2 2.680 -2.749 7.239 1.00 0.00 C ATOM 38 CH2 TRP A 2 1.688 -2.405 8.168 1.00 0.00 C ATOM 0 H TRP A 2 3.512 -9.672 5.869 1.00 0.00 H new ATOM 0 HA TRP A 2 0.924 -8.370 5.878 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.492 -7.845 6.890 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.300 -6.677 5.597 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.552 -7.898 8.087 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.419 -5.845 9.326 1.00 0.00 H new ATOM 0 HE3 TRP A 2 3.621 -4.318 6.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 0.093 -3.081 9.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.319 -1.979 6.833 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.578 -1.373 8.466 1.00 0.00 H new ATOM 49 N CYS A 3 0.669 -7.844 3.481 1.00 0.00 N ATOM 50 CA CYS A 3 0.477 -7.457 2.088 1.00 0.00 C ATOM 51 C CYS A 3 -0.864 -6.754 1.897 1.00 0.00 C ATOM 52 O CYS A 3 -1.854 -7.374 1.505 1.00 0.00 O ATOM 53 CB CYS A 3 0.562 -8.685 1.179 1.00 0.00 C ATOM 54 SG CYS A 3 1.647 -8.466 -0.267 1.00 0.00 S ATOM 0 H CYS A 3 -0.194 -8.043 3.987 1.00 0.00 H new ATOM 0 HA CYS A 3 1.270 -6.760 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.920 -9.532 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.440 -8.938 0.833 1.00 0.00 H new ATOM 59 N PHE A 4 -0.888 -5.455 2.175 1.00 0.00 N ATOM 60 CA PHE A 4 -2.103 -4.660 2.035 1.00 0.00 C ATOM 61 C PHE A 4 -1.762 -3.198 1.789 1.00 0.00 C ATOM 62 O PHE A 4 -1.865 -2.699 0.667 1.00 0.00 O ATOM 63 CB PHE A 4 -2.974 -4.795 3.286 1.00 0.00 C ATOM 64 CG PHE A 4 -3.921 -5.958 3.234 1.00 0.00 C ATOM 65 CD1 PHE A 4 -4.675 -6.206 2.097 1.00 0.00 C ATOM 66 CD2 PHE A 4 -4.058 -6.806 4.322 1.00 0.00 C ATOM 67 CE1 PHE A 4 -5.548 -7.276 2.048 1.00 0.00 C ATOM 68 CE2 PHE A 4 -4.931 -7.877 4.278 1.00 0.00 C ATOM 69 CZ PHE A 4 -5.677 -8.112 3.139 1.00 0.00 C ATOM 0 H PHE A 4 -0.077 -4.929 2.500 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.660 -5.034 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.329 -4.901 4.158 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.546 -3.877 3.422 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.579 -5.556 1.240 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.476 -6.628 5.214 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.129 -7.458 1.156 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.030 -8.529 5.133 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.360 -8.948 3.102 1.00 0.00 H new ATOM 79 N ARG A 5 -1.355 -2.524 2.850 1.00 0.00 N ATOM 80 CA ARG A 5 -0.985 -1.114 2.776 1.00 0.00 C ATOM 81 C ARG A 5 -2.177 -0.245 2.387 1.00 0.00 C ATOM 82 O ARG A 5 -3.300 -0.730 2.271 1.00 0.00 O ATOM 83 CB ARG A 5 0.155 -0.914 1.779 1.00 0.00 C ATOM 84 CG ARG A 5 1.425 -1.684 2.123 1.00 0.00 C ATOM 85 CD ARG A 5 1.731 -1.636 3.614 1.00 0.00 C ATOM 86 NE ARG A 5 0.918 -2.585 4.371 1.00 0.00 N ATOM 87 CZ ARG A 5 1.132 -3.899 4.383 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.132 -4.422 3.687 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.342 -4.691 5.096 1.00 0.00 N ATOM 0 H ARG A 5 -1.271 -2.931 3.782 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.651 -0.807 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.185 -1.219 0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.391 0.149 1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.317 -2.722 1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.264 -1.267 1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.787 -1.854 3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.554 -0.628 3.988 1.00 0.00 H new ATOM 0 HE ARG A 5 0.141 -2.220 4.922 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.743 -3.817 3.138 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.291 -5.430 3.700 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.428 -4.293 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.504 -5.698 5.106 1.00 0.00 H new ATOM 103 N VAL A 6 -1.915 1.046 2.190 1.00 0.00 N ATOM 104 CA VAL A 6 -2.955 2.001 1.817 1.00 0.00 C ATOM 105 C VAL A 6 -2.361 3.403 1.678 1.00 0.00 C ATOM 106 O VAL A 6 -1.306 3.696 2.238 1.00 0.00 O ATOM 107 CB VAL A 6 -4.110 2.007 2.856 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.624 3.418 3.128 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.246 1.109 2.390 1.00 0.00 C ATOM 0 H VAL A 6 -0.986 1.456 2.283 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.367 1.693 0.856 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.710 1.619 3.793 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.431 3.377 3.860 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.812 4.032 3.517 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.997 3.854 2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.048 1.124 3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.626 1.470 1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.879 0.089 2.273 1.00 0.00 H new ATOM 119 N CYS A 7 -3.041 4.262 0.927 1.00 0.00 N ATOM 120 CA CYS A 7 -2.572 5.627 0.718 1.00 0.00 C ATOM 121 C CYS A 7 -3.112 6.564 1.794 1.00 0.00 C ATOM 122 O CYS A 7 -4.323 6.661 1.997 1.00 0.00 O ATOM 123 CB CYS A 7 -2.985 6.126 -0.667 1.00 0.00 C ATOM 124 SG CYS A 7 -1.713 7.131 -1.502 1.00 0.00 S ATOM 0 H CYS A 7 -3.917 4.038 0.454 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.484 5.622 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.225 5.268 -1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.896 6.717 -0.572 1.00 0.00 H new ATOM 129 N TYR A 8 -2.206 7.253 2.483 1.00 0.00 N ATOM 130 CA TYR A 8 -2.588 8.183 3.537 1.00 0.00 C ATOM 131 C TYR A 8 -1.935 9.547 3.325 1.00 0.00 C ATOM 132 O TYR A 8 -0.902 9.654 2.665 1.00 0.00 O ATOM 133 CB TYR A 8 -2.195 7.626 4.907 1.00 0.00 C ATOM 134 CG TYR A 8 -3.082 6.498 5.381 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.466 6.620 5.355 1.00 0.00 C ATOM 136 CD2 TYR A 8 -2.537 5.311 5.854 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.280 5.591 5.788 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.345 4.277 6.288 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.716 4.423 6.254 1.00 0.00 C ATOM 140 OH TYR A 8 -5.524 3.396 6.685 1.00 0.00 O ATOM 0 H TYR A 8 -1.200 7.183 2.328 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.670 8.308 3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.165 7.273 4.864 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.225 8.433 5.640 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.912 7.533 4.991 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.464 5.194 5.883 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.354 5.701 5.761 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.905 3.360 6.652 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.968 2.645 6.980 1.00 0.00 H new ATOM 150 N ARG A 9 -2.546 10.585 3.888 1.00 0.00 N ATOM 151 CA ARG A 9 -2.023 11.944 3.755 1.00 0.00 C ATOM 152 C ARG A 9 -0.658 12.084 4.428 1.00 0.00 C ATOM 153 O ARG A 9 0.083 13.029 4.152 1.00 0.00 O ATOM 154 CB ARG A 9 -3.002 12.974 4.338 1.00 0.00 C ATOM 155 CG ARG A 9 -3.729 12.521 5.600 1.00 0.00 C ATOM 156 CD ARG A 9 -2.767 12.255 6.749 1.00 0.00 C ATOM 157 NE ARG A 9 -2.643 10.829 7.039 1.00 0.00 N ATOM 158 CZ ARG A 9 -1.782 10.323 7.921 1.00 0.00 C ATOM 159 NH1 ARG A 9 -0.968 11.125 8.597 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.737 9.015 8.128 1.00 0.00 N ATOM 0 H ARG A 9 -3.401 10.513 4.439 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.904 12.140 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.455 13.890 4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.743 13.222 3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.447 13.285 5.898 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.297 11.616 5.386 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.786 12.662 6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.114 12.778 7.641 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.251 10.182 6.537 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.000 12.133 8.442 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.310 10.733 9.271 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.362 8.395 7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.078 8.628 8.803 1.00 0.00 H new ATOM 174 N GLY A 10 -0.331 11.146 5.311 1.00 0.00 N ATOM 175 CA GLY A 10 0.945 11.197 6.003 1.00 0.00 C ATOM 176 C GLY A 10 1.967 10.241 5.417 1.00 0.00 C ATOM 177 O GLY A 10 3.171 10.436 5.574 1.00 0.00 O ATOM 0 H GLY A 10 -0.924 10.354 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.337 12.213 5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.793 10.959 7.056 1.00 0.00 H new ATOM 181 N ILE A 11 1.485 9.202 4.742 1.00 0.00 N ATOM 182 CA ILE A 11 2.364 8.211 4.132 1.00 0.00 C ATOM 183 C ILE A 11 1.563 7.226 3.287 1.00 0.00 C ATOM 184 O ILE A 11 0.656 6.559 3.785 1.00 0.00 O ATOM 185 CB ILE A 11 3.166 7.442 5.204 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.975 6.303 4.571 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.232 6.900 6.275 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.858 6.750 3.424 1.00 0.00 C ATOM 0 H ILE A 11 0.490 9.025 4.604 1.00 0.00 H new ATOM 0 HA ILE A 11 3.064 8.745 3.490 1.00 0.00 H new ATOM 0 HB ILE A 11 3.866 8.136 5.669 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.596 5.840 5.338 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.288 5.537 4.212 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.812 6.360 7.024 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.705 7.727 6.751 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.509 6.224 5.819 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.400 5.892 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.241 7.186 2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.570 7.494 3.781 1.00 0.00 H new ATOM 200 N CYS A 12 1.902 7.141 2.006 1.00 0.00 N ATOM 201 CA CYS A 12 1.210 6.238 1.095 1.00 0.00 C ATOM 202 C CYS A 12 1.951 4.913 0.969 1.00 0.00 C ATOM 203 O CYS A 12 2.849 4.767 0.140 1.00 0.00 O ATOM 204 CB CYS A 12 1.057 6.885 -0.283 1.00 0.00 C ATOM 205 SG CYS A 12 -0.046 5.976 -1.415 1.00 0.00 S ATOM 0 H CYS A 12 2.650 7.685 1.576 1.00 0.00 H new ATOM 0 HA CYS A 12 0.220 6.040 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.675 7.898 -0.156 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.041 6.971 -0.743 1.00 0.00 H new ATOM 210 N TYR A 13 1.566 3.949 1.798 1.00 0.00 N ATOM 211 CA TYR A 13 2.186 2.632 1.781 1.00 0.00 C ATOM 212 C TYR A 13 1.667 1.806 0.611 1.00 0.00 C ATOM 213 O TYR A 13 0.477 1.840 0.297 1.00 0.00 O ATOM 214 CB TYR A 13 1.913 1.907 3.097 1.00 0.00 C ATOM 215 CG TYR A 13 2.485 2.621 4.297 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.856 2.684 4.498 1.00 0.00 C ATOM 217 CD2 TYR A 13 1.655 3.235 5.226 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.387 3.337 5.592 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.177 3.892 6.324 1.00 0.00 C ATOM 220 CZ TYR A 13 3.543 3.940 6.502 1.00 0.00 C ATOM 221 OH TYR A 13 4.069 4.593 7.594 1.00 0.00 O ATOM 0 H TYR A 13 0.826 4.057 2.491 1.00 0.00 H new ATOM 0 HA TYR A 13 3.262 2.760 1.661 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.836 1.796 3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.333 0.903 3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.519 2.214 3.787 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.584 3.198 5.088 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.457 3.376 5.735 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.519 4.365 7.038 1.00 0.00 H new ATOM 0 HH TYR A 13 4.951 4.954 7.366 1.00 0.00 H new ATOM 231 N ARG A 14 2.564 1.069 -0.036 1.00 0.00 N ATOM 232 CA ARG A 14 2.192 0.239 -1.178 1.00 0.00 C ATOM 233 C ARG A 14 2.222 -1.245 -0.825 1.00 0.00 C ATOM 234 O ARG A 14 3.272 -1.784 -0.480 1.00 0.00 O ATOM 235 CB ARG A 14 3.134 0.509 -2.350 1.00 0.00 C ATOM 236 CG ARG A 14 2.764 -0.246 -3.616 1.00 0.00 C ATOM 237 CD ARG A 14 3.667 -1.450 -3.831 1.00 0.00 C ATOM 238 NE ARG A 14 5.069 -1.066 -3.963 1.00 0.00 N ATOM 239 CZ ARG A 14 6.088 -1.906 -3.794 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.866 -3.178 -3.489 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.334 -1.472 -3.930 1.00 0.00 N ATOM 0 H ARG A 14 3.553 1.029 0.210 1.00 0.00 H new ATOM 0 HA ARG A 14 1.172 0.499 -1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.138 1.578 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.149 0.238 -2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.726 -0.574 -3.555 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.837 0.422 -4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.557 -2.139 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.352 -1.984 -4.727 1.00 0.00 H new ATOM 0 HE ARG A 14 5.281 -0.096 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.910 -3.518 -3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.651 -3.816 -3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.511 -0.495 -4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.115 -2.115 -3.801 1.00 0.00 H new ATOM 255 N ARG A 15 1.052 -1.887 -0.917 1.00 0.00 N ATOM 256 CA ARG A 15 0.880 -3.319 -0.621 1.00 0.00 C ATOM 257 C ARG A 15 2.205 -4.043 -0.381 1.00 0.00 C ATOM 258 O ARG A 15 3.092 -4.042 -1.235 1.00 0.00 O ATOM 259 CB ARG A 15 0.125 -3.995 -1.771 1.00 0.00 C ATOM 260 CG ARG A 15 -1.217 -4.579 -1.358 1.00 0.00 C ATOM 261 CD ARG A 15 -2.373 -3.713 -1.832 1.00 0.00 C ATOM 262 NE ARG A 15 -3.605 -3.996 -1.099 1.00 0.00 N ATOM 263 CZ ARG A 15 -4.651 -3.173 -1.062 1.00 0.00 C ATOM 264 NH1 ARG A 15 -4.619 -2.017 -1.715 1.00 0.00 N ATOM 265 NH2 ARG A 15 -5.732 -3.507 -0.369 1.00 0.00 N ATOM 0 H ARG A 15 0.188 -1.425 -1.201 1.00 0.00 H new ATOM 0 HA ARG A 15 0.308 -3.387 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.034 -3.268 -2.567 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.746 -4.790 -2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.320 -5.583 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.254 -4.675 -0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.112 -2.662 -1.710 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.538 -3.879 -2.897 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.667 -4.875 -0.586 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.790 -1.755 -2.249 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.423 -1.391 -1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.761 -4.393 0.135 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.534 -2.877 -0.340 1.00 0.00 H new ATOM 279 N CYS A 16 2.325 -4.667 0.789 1.00 0.00 N ATOM 280 CA CYS A 16 3.535 -5.401 1.151 1.00 0.00 C ATOM 281 C CYS A 16 4.707 -4.448 1.356 1.00 0.00 C ATOM 282 O CYS A 16 5.268 -3.920 0.395 1.00 0.00 O ATOM 283 CB CYS A 16 3.878 -6.438 0.075 1.00 0.00 C ATOM 284 SG CYS A 16 3.481 -8.153 0.544 1.00 0.00 S ATOM 0 H CYS A 16 1.597 -4.679 1.504 1.00 0.00 H new ATOM 0 HA CYS A 16 3.346 -5.921 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.340 -6.189 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.942 -6.372 -0.153 1.00 0.00 H new ATOM 289 N ARG A 17 5.072 -4.231 2.616 1.00 0.00 N ATOM 290 CA ARG A 17 6.178 -3.341 2.953 1.00 0.00 C ATOM 291 C ARG A 17 7.471 -3.798 2.286 1.00 0.00 C ATOM 292 O ARG A 17 8.035 -4.820 2.731 1.00 0.00 O ATOM 293 CB ARG A 17 6.367 -3.282 4.469 1.00 0.00 C ATOM 294 CG ARG A 17 5.453 -2.281 5.158 1.00 0.00 C ATOM 295 CD ARG A 17 5.975 -0.859 5.020 1.00 0.00 C ATOM 296 NE ARG A 17 6.188 -0.226 6.319 1.00 0.00 N ATOM 297 CZ ARG A 17 5.214 0.304 7.056 1.00 0.00 C ATOM 298 NH1 ARG A 17 3.959 0.279 6.625 1.00 0.00 N ATOM 299 NH2 ARG A 17 5.495 0.858 8.227 1.00 0.00 N ATOM 300 OXT ARG A 17 7.908 -3.132 1.325 1.00 0.00 O ATOM 0 H ARG A 17 4.617 -4.660 3.422 1.00 0.00 H new ATOM 0 HA ARG A 17 5.934 -2.345 2.583 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.189 -4.272 4.888 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.404 -3.025 4.688 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.453 -2.345 4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.364 -2.536 6.214 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.912 -0.869 4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.267 -0.267 4.440 1.00 0.00 H new ATOM 0 HE ARG A 17 7.140 -0.188 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.737 -0.148 5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.216 0.686 7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.458 0.878 8.564 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.749 1.264 8.791 1.00 0.00 H new TER 314 ARG A 17