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+ -146:sc= -0.875 (180deg=-2.63!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -62:sc= 0.703 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.536 2.675 -4.536 1.00 0.00 N ATOM 2 CA LYS A 1 -6.239 1.966 -4.349 1.00 0.00 C ATOM 3 C LYS A 1 -6.378 0.825 -3.345 1.00 0.00 C ATOM 4 O LYS A 1 -6.462 -0.343 -3.726 1.00 0.00 O ATOM 5 CB LYS A 1 -5.193 2.974 -3.868 1.00 0.00 C ATOM 6 CG LYS A 1 -4.622 3.838 -4.983 1.00 0.00 C ATOM 7 CD LYS A 1 -5.678 4.763 -5.567 1.00 0.00 C ATOM 8 CE LYS A 1 -5.064 6.055 -6.089 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.348 6.258 -7.536 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.616 2.999 -5.521 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.320 2.027 -4.321 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.579 3.495 -3.897 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.927 1.532 -5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.643 3.620 -3.114 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.378 2.436 -3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.792 4.430 -4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.220 3.200 -5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.200 4.254 -6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.422 4.995 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.455 6.899 -5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.986 6.035 -5.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.913 7.148 -7.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.953 5.466 -8.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.376 6.302 -7.685 1.00 0.00 H new ATOM 25 N TRP A 2 -6.406 1.169 -2.061 1.00 0.00 N ATOM 26 CA TRP A 2 -6.541 0.173 -1.004 1.00 0.00 C ATOM 27 C TRP A 2 -5.345 -0.775 -0.983 1.00 0.00 C ATOM 28 O TRP A 2 -4.424 -0.601 -0.188 1.00 0.00 O ATOM 29 CB TRP A 2 -7.853 -0.613 -1.159 1.00 0.00 C ATOM 30 CG TRP A 2 -8.922 0.138 -1.895 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.223 1.464 -1.772 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.827 -0.393 -2.871 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.262 1.790 -2.611 1.00 0.00 N ATOM 34 CE2 TRP A 2 -10.649 0.668 -3.296 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.021 -1.660 -3.426 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.650 0.499 -4.250 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.016 -1.827 -4.373 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.819 -0.752 -4.777 1.00 0.00 C ATOM 0 H TRP A 2 -6.337 2.130 -1.728 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.568 0.701 -0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.648 -1.545 -1.686 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.225 -0.881 -0.170 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.719 2.155 -1.113 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.677 2.717 -2.708 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.406 -2.494 -3.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.270 1.326 -4.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.176 -2.802 -4.808 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.587 -0.914 -5.519 1.00 0.00 H new ATOM 49 N CYS A 3 -5.373 -1.776 -1.857 1.00 0.00 N ATOM 50 CA CYS A 3 -4.298 -2.768 -1.949 1.00 0.00 C ATOM 51 C CYS A 3 -3.845 -3.221 -0.556 1.00 0.00 C ATOM 52 O CYS A 3 -4.384 -4.176 0.001 1.00 0.00 O ATOM 53 CB CYS A 3 -3.113 -2.201 -2.742 1.00 0.00 C ATOM 54 SG CYS A 3 -3.386 -2.121 -4.542 1.00 0.00 S ATOM 0 H CYS A 3 -6.134 -1.925 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.686 -3.639 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.891 -1.199 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.233 -2.814 -2.546 1.00 0.00 H new ATOM 59 N PHE A 4 -2.864 -2.515 0.007 1.00 0.00 N ATOM 60 CA PHE A 4 -2.349 -2.823 1.336 1.00 0.00 C ATOM 61 C PHE A 4 -1.540 -1.642 1.858 1.00 0.00 C ATOM 62 O PHE A 4 -0.419 -1.800 2.343 1.00 0.00 O ATOM 63 CB PHE A 4 -1.486 -4.097 1.328 1.00 0.00 C ATOM 64 CG PHE A 4 -1.401 -4.782 -0.006 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.781 -4.163 -1.077 1.00 0.00 C ATOM 66 CD2 PHE A 4 -1.940 -6.046 -0.186 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.699 -4.789 -2.303 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.861 -6.679 -1.412 1.00 0.00 C ATOM 69 CZ PHE A 4 -1.240 -6.050 -2.471 1.00 0.00 C ATOM 0 H PHE A 4 -2.409 -1.721 -0.443 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.198 -3.005 1.995 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.479 -3.840 1.656 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.890 -4.799 2.058 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.356 -3.178 -0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.427 -6.542 0.641 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.213 -4.295 -3.131 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.285 -7.664 -1.541 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.177 -6.542 -3.430 1.00 0.00 H new ATOM 79 N ARG A 5 -2.125 -0.448 1.742 1.00 0.00 N ATOM 80 CA ARG A 5 -1.481 0.785 2.188 1.00 0.00 C ATOM 81 C ARG A 5 -0.496 1.292 1.139 1.00 0.00 C ATOM 82 O ARG A 5 0.685 1.487 1.424 1.00 0.00 O ATOM 83 CB ARG A 5 -0.770 0.580 3.529 1.00 0.00 C ATOM 84 CG ARG A 5 -1.555 -0.284 4.500 1.00 0.00 C ATOM 85 CD ARG A 5 -1.359 0.170 5.938 1.00 0.00 C ATOM 86 NE ARG A 5 0.053 0.339 6.272 1.00 0.00 N ATOM 87 CZ ARG A 5 0.902 -0.673 6.435 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.486 -1.926 6.300 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.171 -0.431 6.736 1.00 0.00 N ATOM 0 H ARG A 5 -3.052 -0.311 1.339 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.259 1.536 2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.203 0.121 3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.585 1.552 3.986 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.615 -0.246 4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.240 -1.323 4.400 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.884 1.112 6.095 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.806 -0.560 6.613 1.00 0.00 H new ATOM 0 HE ARG A 5 0.409 1.288 6.387 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.489 -2.118 6.070 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.141 -2.697 6.426 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.496 0.530 6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.822 -1.206 6.861 1.00 0.00 H new ATOM 103 N VAL A 6 -0.997 1.509 -0.073 1.00 0.00 N ATOM 104 CA VAL A 6 -0.174 2.003 -1.173 1.00 0.00 C ATOM 105 C VAL A 6 -0.591 3.429 -1.554 1.00 0.00 C ATOM 106 O VAL A 6 -0.871 4.244 -0.674 1.00 0.00 O ATOM 107 CB VAL A 6 -0.262 1.068 -2.400 1.00 0.00 C ATOM 108 CG1 VAL A 6 0.300 -0.304 -2.067 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.697 0.961 -2.892 1.00 0.00 C ATOM 0 H VAL A 6 -1.974 1.350 -0.320 1.00 0.00 H new ATOM 0 HA VAL A 6 0.863 2.019 -0.837 1.00 0.00 H new ATOM 0 HB VAL A 6 0.339 1.496 -3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.229 -0.949 -2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.345 -0.207 -1.771 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.270 -0.742 -1.248 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.737 0.298 -3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.325 0.559 -2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.059 1.949 -3.176 1.00 0.00 H new ATOM 119 N CYS A 7 -0.639 3.743 -2.854 1.00 0.00 N ATOM 120 CA CYS A 7 -1.026 5.079 -3.293 1.00 0.00 C ATOM 121 C CYS A 7 -2.369 5.473 -2.701 1.00 0.00 C ATOM 122 O CYS A 7 -3.213 4.621 -2.428 1.00 0.00 O ATOM 123 CB CYS A 7 -1.066 5.156 -4.819 1.00 0.00 C ATOM 124 SG CYS A 7 0.513 5.672 -5.570 1.00 0.00 S ATOM 0 H CYS A 7 -0.416 3.095 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.276 5.784 -2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.345 4.180 -5.216 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.846 5.856 -5.118 1.00 0.00 H new ATOM 129 N TYR A 8 -2.549 6.770 -2.473 1.00 0.00 N ATOM 130 CA TYR A 8 -3.781 7.265 -1.878 1.00 0.00 C ATOM 131 C TYR A 8 -3.802 6.872 -0.398 1.00 0.00 C ATOM 132 O TYR A 8 -2.775 6.984 0.274 1.00 0.00 O ATOM 133 CB TYR A 8 -4.996 6.703 -2.630 1.00 0.00 C ATOM 134 CG TYR A 8 -6.260 7.512 -2.449 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.265 8.889 -2.638 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.450 6.897 -2.083 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.421 9.628 -2.468 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.608 7.626 -1.911 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.590 8.991 -2.104 1.00 0.00 C ATOM 140 OH TYR A 8 -9.743 9.722 -1.933 1.00 0.00 O ATOM 0 H TYR A 8 -1.861 7.491 -2.690 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.828 8.351 -1.954 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.760 6.650 -3.693 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.179 5.683 -2.293 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.351 9.390 -2.922 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.469 5.828 -1.930 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.409 10.697 -2.619 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.524 7.130 -1.627 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.476 9.123 -1.678 1.00 0.00 H new ATOM 150 N ARG A 9 -4.948 6.403 0.106 1.00 0.00 N ATOM 151 CA ARG A 9 -5.065 5.988 1.508 1.00 0.00 C ATOM 152 C ARG A 9 -3.806 5.254 1.974 1.00 0.00 C ATOM 153 O ARG A 9 -3.708 4.033 1.858 1.00 0.00 O ATOM 154 CB ARG A 9 -6.300 5.092 1.728 1.00 0.00 C ATOM 155 CG ARG A 9 -6.836 4.396 0.479 1.00 0.00 C ATOM 156 CD ARG A 9 -8.315 4.689 0.269 1.00 0.00 C ATOM 157 NE ARG A 9 -9.074 4.614 1.516 1.00 0.00 N ATOM 158 CZ ARG A 9 -9.330 3.480 2.163 1.00 0.00 C ATOM 159 NH1 ARG A 9 -8.895 2.321 1.686 1.00 0.00 N ATOM 160 NH2 ARG A 9 -10.026 3.504 3.292 1.00 0.00 N ATOM 0 H ARG A 9 -5.807 6.301 -0.435 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.183 6.895 2.101 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.049 4.331 2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.098 5.700 2.155 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.271 4.725 -0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.686 3.320 0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.429 5.682 -0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.726 3.979 -0.448 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.429 5.484 1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.360 2.295 0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.095 1.456 2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.365 4.392 3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.223 2.635 3.788 1.00 0.00 H new ATOM 174 N GLY A 10 -2.844 6.015 2.491 1.00 0.00 N ATOM 175 CA GLY A 10 -1.600 5.431 2.958 1.00 0.00 C ATOM 176 C GLY A 10 -0.382 6.221 2.509 1.00 0.00 C ATOM 177 O GLY A 10 0.275 6.873 3.320 1.00 0.00 O ATOM 0 H GLY A 10 -2.905 7.028 2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.613 5.378 4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.522 4.408 2.590 1.00 0.00 H new ATOM 181 N ILE A 11 -0.081 6.162 1.212 1.00 0.00 N ATOM 182 CA ILE A 11 1.067 6.879 0.650 1.00 0.00 C ATOM 183 C ILE A 11 1.180 6.645 -0.866 1.00 0.00 C ATOM 184 O ILE A 11 0.456 7.275 -1.639 1.00 0.00 O ATOM 185 CB ILE A 11 2.407 6.507 1.348 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.332 5.147 2.068 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.797 7.598 2.338 1.00 0.00 C ATOM 188 CD1 ILE A 11 1.657 4.047 1.275 1.00 0.00 C ATOM 0 H ILE A 11 -0.616 5.625 0.529 1.00 0.00 H new ATOM 0 HA ILE A 11 0.885 7.938 0.835 1.00 0.00 H new ATOM 0 HB ILE A 11 3.167 6.423 0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.344 4.827 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.797 5.278 3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.736 7.331 2.823 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.918 8.543 1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.016 7.702 3.092 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.651 3.128 1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.632 4.339 1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.202 3.881 0.346 1.00 0.00 H new ATOM 200 N CYS A 12 2.076 5.743 -1.295 1.00 0.00 N ATOM 201 CA CYS A 12 2.244 5.453 -2.720 1.00 0.00 C ATOM 202 C CYS A 12 3.382 4.463 -2.971 1.00 0.00 C ATOM 203 O CYS A 12 4.358 4.784 -3.649 1.00 0.00 O ATOM 204 CB CYS A 12 2.494 6.739 -3.518 1.00 0.00 C ATOM 205 SG CYS A 12 1.059 7.307 -4.493 1.00 0.00 S ATOM 0 H CYS A 12 2.688 5.208 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 12 1.314 4.997 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.786 7.530 -2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.335 6.577 -4.192 1.00 0.00 H new ATOM 210 N TYR A 13 3.241 3.247 -2.452 1.00 0.00 N ATOM 211 CA TYR A 13 4.253 2.223 -2.669 1.00 0.00 C ATOM 212 C TYR A 13 3.764 1.248 -3.738 1.00 0.00 C ATOM 213 O TYR A 13 2.985 0.334 -3.472 1.00 0.00 O ATOM 214 CB TYR A 13 4.635 1.522 -1.350 1.00 0.00 C ATOM 215 CG TYR A 13 3.825 0.294 -0.984 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.130 -0.952 -1.519 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.772 0.383 -0.087 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.404 -2.076 -1.168 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.039 -0.734 0.269 1.00 0.00 C ATOM 220 CZ TYR A 13 2.359 -1.961 -0.275 1.00 0.00 C ATOM 221 OH TYR A 13 1.636 -3.080 0.077 1.00 0.00 O ATOM 0 H TYR A 13 2.446 2.951 -1.886 1.00 0.00 H new ATOM 0 HA TYR A 13 5.169 2.688 -3.033 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.685 1.235 -1.406 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.545 2.245 -0.539 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.947 -1.044 -2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.520 1.342 0.341 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.654 -3.038 -1.591 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.221 -0.647 0.969 1.00 0.00 H new ATOM 0 HH TYR A 13 1.202 -3.453 -0.719 1.00 0.00 H new ATOM 231 N ARG A 14 4.203 1.493 -4.968 1.00 0.00 N ATOM 232 CA ARG A 14 3.800 0.685 -6.110 1.00 0.00 C ATOM 233 C ARG A 14 4.133 -0.789 -5.904 1.00 0.00 C ATOM 234 O ARG A 14 5.298 -1.166 -5.787 1.00 0.00 O ATOM 235 CB ARG A 14 4.473 1.207 -7.379 1.00 0.00 C ATOM 236 CG ARG A 14 4.397 2.721 -7.527 1.00 0.00 C ATOM 237 CD ARG A 14 3.625 3.123 -8.773 1.00 0.00 C ATOM 238 NE ARG A 14 2.286 2.540 -8.802 1.00 0.00 N ATOM 239 CZ ARG A 14 1.514 2.504 -9.887 1.00 0.00 C ATOM 240 NH1 ARG A 14 1.946 3.015 -11.032 1.00 0.00 N ATOM 241 NH2 ARG A 14 0.309 1.955 -9.825 1.00 0.00 N ATOM 0 H ARG A 14 4.844 2.252 -5.199 1.00 0.00 H new ATOM 0 HA ARG A 14 2.718 0.766 -6.213 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.519 0.902 -7.378 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.006 0.741 -8.247 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.917 3.150 -6.647 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.405 3.134 -7.574 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.548 4.209 -8.816 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.177 2.807 -9.658 1.00 0.00 H new ATOM 0 HE ARG A 14 1.920 2.136 -7.940 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.873 3.438 -11.084 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.351 2.985 -11.860 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.027 1.560 -8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.282 1.927 -10.656 1.00 0.00 H new ATOM 255 N ARG A 15 3.091 -1.617 -5.869 1.00 0.00 N ATOM 256 CA ARG A 15 3.252 -3.054 -5.690 1.00 0.00 C ATOM 257 C ARG A 15 2.015 -3.799 -6.192 1.00 0.00 C ATOM 258 O ARG A 15 1.930 -4.143 -7.371 1.00 0.00 O ATOM 259 CB ARG A 15 3.524 -3.383 -4.216 1.00 0.00 C ATOM 260 CG ARG A 15 4.996 -3.593 -3.898 1.00 0.00 C ATOM 261 CD ARG A 15 5.421 -5.034 -4.128 1.00 0.00 C ATOM 262 NE ARG A 15 5.128 -5.882 -2.974 1.00 0.00 N ATOM 263 CZ ARG A 15 4.035 -6.636 -2.855 1.00 0.00 C ATOM 264 NH1 ARG A 15 3.118 -6.653 -3.817 1.00 0.00 N ATOM 265 NH2 ARG A 15 3.858 -7.375 -1.769 1.00 0.00 N ATOM 0 H ARG A 15 2.122 -1.313 -5.963 1.00 0.00 H new ATOM 0 HA ARG A 15 4.109 -3.382 -6.278 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.139 -2.574 -3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.971 -4.283 -3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.600 -2.932 -4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.187 -3.318 -2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.909 -5.427 -5.006 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.490 -5.067 -4.340 1.00 0.00 H new ATOM 0 HE ARG A 15 5.804 -5.898 -2.210 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.247 -6.086 -4.655 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.285 -7.233 -3.717 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.557 -7.366 -1.026 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.023 -7.953 -1.676 1.00 0.00 H new ATOM 279 N CYS A 16 1.061 -4.033 -5.292 1.00 0.00 N ATOM 280 CA CYS A 16 -0.189 -4.728 -5.623 1.00 0.00 C ATOM 281 C CYS A 16 0.010 -5.767 -6.729 1.00 0.00 C ATOM 282 O CYS A 16 -0.581 -5.669 -7.805 1.00 0.00 O ATOM 283 CB CYS A 16 -1.266 -3.718 -6.028 1.00 0.00 C ATOM 284 SG CYS A 16 -2.870 -3.974 -5.199 1.00 0.00 S ATOM 0 H CYS A 16 1.129 -3.748 -4.315 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.515 -5.261 -4.730 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.909 -2.713 -5.805 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.413 -3.772 -7.107 1.00 0.00 H new ATOM 289 N ARG A 17 0.847 -6.762 -6.453 1.00 0.00 N ATOM 290 CA ARG A 17 1.126 -7.816 -7.421 1.00 0.00 C ATOM 291 C ARG A 17 1.162 -9.182 -6.744 1.00 0.00 C ATOM 292 O ARG A 17 0.508 -10.114 -7.258 1.00 0.00 O ATOM 293 CB ARG A 17 2.457 -7.549 -8.127 1.00 0.00 C ATOM 294 CG ARG A 17 2.701 -8.450 -9.328 1.00 0.00 C ATOM 295 CD ARG A 17 3.927 -8.011 -10.115 1.00 0.00 C ATOM 296 NE ARG A 17 4.857 -9.115 -10.339 1.00 0.00 N ATOM 297 CZ ARG A 17 6.005 -8.993 -11.000 1.00 0.00 C ATOM 298 NH1 ARG A 17 6.369 -7.820 -11.504 1.00 0.00 N ATOM 299 NH2 ARG A 17 6.794 -10.047 -11.158 1.00 0.00 N ATOM 300 OXT ARG A 17 1.844 -9.309 -5.704 1.00 0.00 O ATOM 0 H ARG A 17 1.343 -6.860 -5.567 1.00 0.00 H new ATOM 0 HA ARG A 17 0.324 -7.818 -8.159 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.484 -6.509 -8.452 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.270 -7.681 -7.413 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.832 -9.478 -8.992 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.826 -8.436 -9.978 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.614 -7.600 -11.075 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.436 -7.211 -9.577 1.00 0.00 H new ATOM 0 HE ARG A 17 4.612 -10.033 -9.967 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.767 -7.005 -11.386 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.251 -7.734 -12.010 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.521 -10.951 -10.773 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.674 -9.954 -11.665 1.00 0.00 H new TER 314 ARG A 17