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+ -177:sc= -0.29 (180deg=-0.331) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.010 -2.760 8.352 1.00 0.00 N ATOM 2 CA LYS A 1 -0.367 -1.907 7.319 1.00 0.00 C ATOM 3 C LYS A 1 0.635 -2.699 6.485 1.00 0.00 C ATOM 4 O LYS A 1 1.013 -2.282 5.390 1.00 0.00 O ATOM 5 CB LYS A 1 0.333 -0.738 8.020 1.00 0.00 C ATOM 6 CG LYS A 1 1.538 -1.155 8.849 1.00 0.00 C ATOM 7 CD LYS A 1 1.523 -0.506 10.225 1.00 0.00 C ATOM 8 CE LYS A 1 0.877 -1.412 11.259 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.542 -1.039 11.516 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.722 -2.204 8.867 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.470 -3.572 7.894 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.288 -3.101 9.019 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.133 -1.536 6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.652 -0.015 7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.384 -0.232 8.666 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.548 -2.240 8.958 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.453 -0.879 8.326 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.543 -0.273 10.530 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.981 0.438 10.177 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.924 -2.446 10.916 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.441 -1.359 12.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.946 -1.681 12.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.586 -0.061 11.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.086 -1.114 10.633 1.00 0.00 H new ATOM 25 N TRP A 2 1.062 -3.845 7.006 1.00 0.00 N ATOM 26 CA TRP A 2 2.019 -4.694 6.306 1.00 0.00 C ATOM 27 C TRP A 2 1.476 -5.122 4.950 1.00 0.00 C ATOM 28 O TRP A 2 1.867 -4.590 3.912 1.00 0.00 O ATOM 29 CB TRP A 2 2.355 -5.923 7.153 1.00 0.00 C ATOM 30 CG TRP A 2 3.635 -5.786 7.918 1.00 0.00 C ATOM 31 CD1 TRP A 2 3.845 -6.104 9.230 1.00 0.00 C ATOM 32 CD2 TRP A 2 4.883 -5.291 7.420 1.00 0.00 C ATOM 33 NE1 TRP A 2 5.147 -5.837 9.577 1.00 0.00 N ATOM 34 CE2 TRP A 2 5.805 -5.337 8.483 1.00 0.00 C ATOM 35 CE3 TRP A 2 5.312 -4.814 6.179 1.00 0.00 C ATOM 36 CZ2 TRP A 2 7.128 -4.925 8.340 1.00 0.00 C ATOM 37 CZ3 TRP A 2 6.624 -4.405 6.037 1.00 0.00 C ATOM 38 CH2 TRP A 2 7.519 -4.462 7.113 1.00 0.00 C ATOM 0 H TRP A 2 0.760 -4.207 7.911 1.00 0.00 H new ATOM 0 HA TRP A 2 2.929 -4.118 6.142 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.540 -6.107 7.853 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.420 -6.796 6.504 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.097 -6.506 9.897 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.558 -5.986 10.499 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.629 -4.766 5.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.820 -4.969 9.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.965 -4.035 5.081 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.538 -4.134 6.971 1.00 0.00 H new ATOM 49 N CYS A 3 0.575 -6.089 4.974 1.00 0.00 N ATOM 50 CA CYS A 3 -0.032 -6.606 3.754 1.00 0.00 C ATOM 51 C CYS A 3 -1.387 -5.952 3.497 1.00 0.00 C ATOM 52 O CYS A 3 -2.274 -6.557 2.897 1.00 0.00 O ATOM 53 CB CYS A 3 -0.195 -8.125 3.845 1.00 0.00 C ATOM 54 SG CYS A 3 0.293 -9.017 2.333 1.00 0.00 S ATOM 0 H CYS A 3 0.244 -6.536 5.829 1.00 0.00 H new ATOM 0 HA CYS A 3 0.629 -6.367 2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.400 -8.494 4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.236 -8.355 4.070 1.00 0.00 H new ATOM 59 N PHE A 4 -1.541 -4.713 3.956 1.00 0.00 N ATOM 60 CA PHE A 4 -2.790 -3.982 3.774 1.00 0.00 C ATOM 61 C PHE A 4 -2.607 -2.807 2.818 1.00 0.00 C ATOM 62 O PHE A 4 -3.560 -2.358 2.179 1.00 0.00 O ATOM 63 CB PHE A 4 -3.316 -3.486 5.123 1.00 0.00 C ATOM 64 CG PHE A 4 -4.533 -4.229 5.599 1.00 0.00 C ATOM 65 CD1 PHE A 4 -5.693 -4.239 4.842 1.00 0.00 C ATOM 66 CD2 PHE A 4 -4.514 -4.917 6.801 1.00 0.00 C ATOM 67 CE1 PHE A 4 -6.813 -4.924 5.275 1.00 0.00 C ATOM 68 CE2 PHE A 4 -5.632 -5.604 7.240 1.00 0.00 C ATOM 69 CZ PHE A 4 -6.783 -5.606 6.476 1.00 0.00 C ATOM 0 H PHE A 4 -0.818 -4.196 4.456 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.518 -4.665 3.337 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.527 -3.580 5.869 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.555 -2.425 5.044 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.723 -3.706 3.903 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.617 -4.917 7.402 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.711 -4.926 4.675 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.605 -6.138 8.178 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.658 -6.140 6.817 1.00 0.00 H new ATOM 79 N ARG A 5 -1.378 -2.314 2.722 1.00 0.00 N ATOM 80 CA ARG A 5 -1.070 -1.191 1.842 1.00 0.00 C ATOM 81 C ARG A 5 -1.940 0.025 2.187 1.00 0.00 C ATOM 82 O ARG A 5 -2.216 0.276 3.361 1.00 0.00 O ATOM 83 CB ARG A 5 -1.260 -1.609 0.381 1.00 0.00 C ATOM 84 CG ARG A 5 -0.555 -2.909 0.026 1.00 0.00 C ATOM 85 CD ARG A 5 -1.473 -3.856 -0.728 1.00 0.00 C ATOM 86 NE ARG A 5 -1.160 -5.256 -0.450 1.00 0.00 N ATOM 87 CZ ARG A 5 -1.523 -6.267 -1.236 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.213 -6.042 -2.346 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.192 -7.510 -0.911 1.00 0.00 N ATOM 0 H ARG A 5 -0.578 -2.674 3.242 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.029 -0.903 1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.326 -1.715 0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.889 -0.815 -0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.324 -2.693 -0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.202 -3.392 0.937 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.508 -3.654 -0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.386 -3.670 -1.799 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.632 -5.471 0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.469 -5.089 -2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.487 -6.822 -2.943 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.660 -7.690 -0.060 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.470 -8.286 -1.513 1.00 0.00 H new ATOM 103 N VAL A 6 -2.365 0.779 1.169 1.00 0.00 N ATOM 104 CA VAL A 6 -3.195 1.965 1.380 1.00 0.00 C ATOM 105 C VAL A 6 -2.353 3.145 1.854 1.00 0.00 C ATOM 106 O VAL A 6 -1.316 2.962 2.494 1.00 0.00 O ATOM 107 CB VAL A 6 -4.321 1.708 2.405 1.00 0.00 C ATOM 108 CG1 VAL A 6 -5.354 2.824 2.353 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.973 0.356 2.158 1.00 0.00 C ATOM 0 H VAL A 6 -2.147 0.588 0.191 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.648 2.201 0.417 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.882 1.695 3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.140 2.626 3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.874 3.775 2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.789 2.871 1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.764 0.194 2.891 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.398 0.335 1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.225 -0.431 2.252 1.00 0.00 H new ATOM 119 N CYS A 7 -2.802 4.355 1.535 1.00 0.00 N ATOM 120 CA CYS A 7 -2.083 5.563 1.927 1.00 0.00 C ATOM 121 C CYS A 7 -2.950 6.452 2.815 1.00 0.00 C ATOM 122 O CYS A 7 -4.178 6.397 2.758 1.00 0.00 O ATOM 123 CB CYS A 7 -1.632 6.343 0.686 1.00 0.00 C ATOM 124 SG CYS A 7 -0.900 7.974 1.051 1.00 0.00 S ATOM 0 H CYS A 7 -3.658 4.525 1.007 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.204 5.261 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.903 5.744 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.489 6.481 0.027 1.00 0.00 H new ATOM 129 N TYR A 8 -2.296 7.271 3.629 1.00 0.00 N ATOM 130 CA TYR A 8 -2.995 8.180 4.527 1.00 0.00 C ATOM 131 C TYR A 8 -2.407 9.589 4.433 1.00 0.00 C ATOM 132 O TYR A 8 -1.923 10.140 5.420 1.00 0.00 O ATOM 133 CB TYR A 8 -2.922 7.665 5.968 1.00 0.00 C ATOM 134 CG TYR A 8 -4.198 7.000 6.434 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.318 7.756 6.760 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.284 5.619 6.546 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.487 7.152 7.185 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.449 5.007 6.970 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.547 5.779 7.288 1.00 0.00 C ATOM 140 OH TYR A 8 -7.708 5.173 7.711 1.00 0.00 O ATOM 0 H TYR A 8 -1.279 7.324 3.685 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.042 8.225 4.226 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.100 6.954 6.051 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.692 8.498 6.632 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.274 8.832 6.680 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.426 5.012 6.298 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.349 7.753 7.435 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.499 3.931 7.052 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.583 4.201 7.727 1.00 0.00 H new ATOM 150 N ARG A 9 -2.464 10.159 3.232 1.00 0.00 N ATOM 151 CA ARG A 9 -1.954 11.506 2.985 1.00 0.00 C ATOM 152 C ARG A 9 -0.493 11.654 3.416 1.00 0.00 C ATOM 153 O ARG A 9 0.415 11.596 2.588 1.00 0.00 O ATOM 154 CB ARG A 9 -2.823 12.542 3.706 1.00 0.00 C ATOM 155 CG ARG A 9 -3.600 13.447 2.763 1.00 0.00 C ATOM 156 CD ARG A 9 -2.685 14.436 2.060 1.00 0.00 C ATOM 157 NE ARG A 9 -1.752 15.075 2.985 1.00 0.00 N ATOM 158 CZ ARG A 9 -2.082 16.083 3.791 1.00 0.00 C ATOM 159 NH1 ARG A 9 -3.316 16.570 3.785 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.173 16.604 4.603 1.00 0.00 N ATOM 0 H ARG A 9 -2.861 9.706 2.409 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.999 11.680 1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.525 12.024 4.359 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.188 13.156 4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.120 12.841 2.022 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.362 13.989 3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.125 13.920 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.287 15.200 1.568 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.793 14.729 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.018 16.173 3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.563 17.342 4.404 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.223 16.233 4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.424 17.376 5.221 1.00 0.00 H new ATOM 174 N GLY A 10 -0.279 11.862 4.712 1.00 0.00 N ATOM 175 CA GLY A 10 1.067 12.034 5.227 1.00 0.00 C ATOM 176 C GLY A 10 1.993 10.884 4.884 1.00 0.00 C ATOM 177 O GLY A 10 3.211 11.057 4.835 1.00 0.00 O ATOM 0 H GLY A 10 -1.016 11.914 5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.485 12.959 4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.022 12.144 6.310 1.00 0.00 H new ATOM 181 N ILE A 11 1.426 9.704 4.657 1.00 0.00 N ATOM 182 CA ILE A 11 2.226 8.534 4.332 1.00 0.00 C ATOM 183 C ILE A 11 1.457 7.549 3.456 1.00 0.00 C ATOM 184 O ILE A 11 0.270 7.312 3.666 1.00 0.00 O ATOM 185 CB ILE A 11 2.691 7.815 5.614 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.641 6.670 5.268 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.493 7.304 6.401 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.785 7.096 4.377 1.00 0.00 C ATOM 0 H ILE A 11 0.421 9.535 4.692 1.00 0.00 H new ATOM 0 HA ILE A 11 3.094 8.889 3.777 1.00 0.00 H new ATOM 0 HB ILE A 11 3.229 8.529 6.238 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.044 6.249 6.189 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.080 5.877 4.774 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.839 6.799 7.303 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.854 8.143 6.677 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.927 6.603 5.787 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.423 6.237 4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.390 7.490 3.441 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.369 7.868 4.878 1.00 0.00 H new ATOM 200 N CYS A 12 2.149 6.970 2.478 1.00 0.00 N ATOM 201 CA CYS A 12 1.536 6.003 1.575 1.00 0.00 C ATOM 202 C CYS A 12 2.227 4.648 1.684 1.00 0.00 C ATOM 203 O CYS A 12 3.392 4.564 2.070 1.00 0.00 O ATOM 204 CB CYS A 12 1.599 6.501 0.129 1.00 0.00 C ATOM 205 SG CYS A 12 0.724 8.073 -0.165 1.00 0.00 S ATOM 0 H CYS A 12 3.135 7.155 2.292 1.00 0.00 H new ATOM 0 HA CYS A 12 0.491 5.889 1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.644 6.622 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.178 5.737 -0.524 1.00 0.00 H new ATOM 210 N TYR A 13 1.499 3.589 1.343 1.00 0.00 N ATOM 211 CA TYR A 13 2.042 2.238 1.403 1.00 0.00 C ATOM 212 C TYR A 13 1.450 1.365 0.302 1.00 0.00 C ATOM 213 O TYR A 13 0.238 1.360 0.085 1.00 0.00 O ATOM 214 CB TYR A 13 1.763 1.616 2.772 1.00 0.00 C ATOM 215 CG TYR A 13 2.920 1.739 3.735 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.203 2.947 4.359 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.730 0.648 4.020 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.261 3.063 5.239 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.790 0.756 4.900 1.00 0.00 C ATOM 220 CZ TYR A 13 5.051 1.966 5.506 1.00 0.00 C ATOM 221 OH TYR A 13 6.107 2.079 6.383 1.00 0.00 O ATOM 0 H TYR A 13 0.532 3.641 1.023 1.00 0.00 H new ATOM 0 HA TYR A 13 3.120 2.298 1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.885 2.094 3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.520 0.562 2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.586 3.809 4.153 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.528 -0.301 3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.468 4.010 5.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.410 -0.103 5.112 1.00 0.00 H new ATOM 0 HH TYR A 13 6.561 1.214 6.461 1.00 0.00 H new ATOM 231 N ARG A 14 2.311 0.628 -0.394 1.00 0.00 N ATOM 232 CA ARG A 14 1.869 -0.246 -1.474 1.00 0.00 C ATOM 233 C ARG A 14 2.790 -1.456 -1.611 1.00 0.00 C ATOM 234 O ARG A 14 3.375 -1.688 -2.669 1.00 0.00 O ATOM 235 CB ARG A 14 1.818 0.526 -2.793 1.00 0.00 C ATOM 236 CG ARG A 14 3.139 1.172 -3.173 1.00 0.00 C ATOM 237 CD ARG A 14 2.997 2.050 -4.407 1.00 0.00 C ATOM 238 NE ARG A 14 3.328 1.328 -5.633 1.00 0.00 N ATOM 239 CZ ARG A 14 3.444 1.906 -6.825 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.258 3.214 -6.957 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.749 1.177 -7.890 1.00 0.00 N ATOM 0 H ARG A 14 3.318 0.619 -0.229 1.00 0.00 H new ATOM 0 HA ARG A 14 0.868 -0.603 -1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.513 -0.153 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.053 1.299 -2.722 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.505 1.771 -2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.883 0.398 -3.360 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.975 2.423 -4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.648 2.919 -4.311 1.00 0.00 H new ATOM 0 HE ARG A 14 3.479 0.321 -5.571 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.025 3.781 -6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.348 3.652 -7.874 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.895 0.172 -7.795 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.838 1.621 -8.804 1.00 0.00 H new ATOM 255 N ARG A 15 2.911 -2.226 -0.536 1.00 0.00 N ATOM 256 CA ARG A 15 3.757 -3.414 -0.537 1.00 0.00 C ATOM 257 C ARG A 15 3.433 -4.314 0.650 1.00 0.00 C ATOM 258 O ARG A 15 2.824 -3.877 1.627 1.00 0.00 O ATOM 259 CB ARG A 15 5.238 -3.021 -0.507 1.00 0.00 C ATOM 260 CG ARG A 15 5.532 -1.785 0.329 1.00 0.00 C ATOM 261 CD ARG A 15 5.973 -0.617 -0.538 1.00 0.00 C ATOM 262 NE ARG A 15 7.087 -0.977 -1.414 1.00 0.00 N ATOM 263 CZ ARG A 15 7.402 -0.314 -2.525 1.00 0.00 C ATOM 264 NH1 ARG A 15 6.694 0.742 -2.902 1.00 0.00 N ATOM 265 NH2 ARG A 15 8.429 -0.713 -3.263 1.00 0.00 N ATOM 0 H ARG A 15 2.434 -2.049 0.348 1.00 0.00 H new ATOM 0 HA ARG A 15 3.557 -3.966 -1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.818 -3.858 -0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.578 -2.846 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.642 -1.505 0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.311 -2.014 1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.132 -0.276 -1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.267 0.217 0.099 1.00 0.00 H new ATOM 0 HE ARG A 15 7.657 -1.784 -1.159 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.902 1.052 -2.340 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.942 1.244 -3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.976 -1.526 -2.979 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.672 -0.207 -4.114 1.00 0.00 H new ATOM 279 N CYS A 16 3.840 -5.576 0.558 1.00 0.00 N ATOM 280 CA CYS A 16 3.590 -6.540 1.624 1.00 0.00 C ATOM 281 C CYS A 16 4.898 -7.083 2.188 1.00 0.00 C ATOM 282 O CYS A 16 5.654 -7.760 1.490 1.00 0.00 O ATOM 283 CB CYS A 16 2.730 -7.693 1.103 1.00 0.00 C ATOM 284 SG CYS A 16 2.322 -8.945 2.362 1.00 0.00 S ATOM 0 H CYS A 16 4.344 -5.955 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 16 3.057 -6.027 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.804 -7.286 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.253 -8.179 0.279 1.00 0.00 H new ATOM 289 N ARG A 17 5.158 -6.782 3.456 1.00 0.00 N ATOM 290 CA ARG A 17 6.375 -7.241 4.116 1.00 0.00 C ATOM 291 C ARG A 17 7.616 -6.703 3.410 1.00 0.00 C ATOM 292 O ARG A 17 7.478 -5.743 2.623 1.00 0.00 O ATOM 293 CB ARG A 17 6.415 -8.769 4.151 1.00 0.00 C ATOM 294 CG ARG A 17 5.148 -9.398 4.704 1.00 0.00 C ATOM 295 CD ARG A 17 5.219 -9.565 6.213 1.00 0.00 C ATOM 296 NE ARG A 17 3.971 -9.180 6.868 1.00 0.00 N ATOM 297 CZ ARG A 17 2.847 -9.888 6.793 1.00 0.00 C ATOM 298 NH1 ARG A 17 2.809 -11.018 6.098 1.00 0.00 N ATOM 299 NH2 ARG A 17 1.755 -9.465 7.417 1.00 0.00 N ATOM 300 OXT ARG A 17 8.714 -7.246 3.651 1.00 0.00 O ATOM 0 H ARG A 17 4.543 -6.223 4.047 1.00 0.00 H new ATOM 0 HA ARG A 17 6.369 -6.861 5.138 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.585 -9.143 3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.263 -9.088 4.757 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.290 -8.777 4.446 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.990 -10.370 4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.448 -10.604 6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.036 -8.960 6.606 1.00 0.00 H new ATOM 0 HE ARG A 17 3.961 -8.319 7.414 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.645 -11.349 5.617 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.944 -11.555 6.045 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.778 -8.598 7.954 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.893 -10.007 7.360 1.00 0.00 H new TER 314 ARG A 17