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+ -178:sc= -0.141 (180deg=-0.151) 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= -0.0484 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.930 -2.657 -8.824 1.00 0.00 N ATOM 2 CA LYS A 1 4.849 -3.173 -7.774 1.00 0.00 C ATOM 3 C LYS A 1 4.721 -2.379 -6.474 1.00 0.00 C ATOM 4 O LYS A 1 5.265 -2.773 -5.443 1.00 0.00 O ATOM 5 CB LYS A 1 6.283 -3.091 -8.297 1.00 0.00 C ATOM 6 CG LYS A 1 7.278 -3.890 -7.471 1.00 0.00 C ATOM 7 CD LYS A 1 7.327 -5.346 -7.909 1.00 0.00 C ATOM 8 CE LYS A 1 7.168 -6.290 -6.728 1.00 0.00 C ATOM 9 NZ LYS A 1 5.787 -6.839 -6.638 1.00 0.00 N ATOM 0 H1 LYS A 1 4.019 -3.240 -9.680 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.950 -2.697 -8.478 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.177 -1.672 -9.048 1.00 0.00 H new ATOM 0 HA LYS A 1 4.583 -4.207 -7.552 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.307 -3.450 -9.326 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.595 -2.047 -8.316 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.269 -3.447 -7.566 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.004 -3.835 -6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.537 -5.535 -8.636 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.275 -5.545 -8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.879 -7.111 -6.821 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.409 -5.762 -5.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.720 -7.478 -5.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.110 -6.058 -6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.565 -7.365 -7.507 1.00 0.00 H new ATOM 25 N TRP A 2 3.998 -1.264 -6.528 1.00 0.00 N ATOM 26 CA TRP A 2 3.805 -0.427 -5.346 1.00 0.00 C ATOM 27 C TRP A 2 2.447 -0.696 -4.703 1.00 0.00 C ATOM 28 O TRP A 2 1.639 0.216 -4.521 1.00 0.00 O ATOM 29 CB TRP A 2 3.944 1.068 -5.690 1.00 0.00 C ATOM 30 CG TRP A 2 3.731 1.396 -7.140 1.00 0.00 C ATOM 31 CD1 TRP A 2 4.616 2.018 -7.973 1.00 0.00 C ATOM 32 CD2 TRP A 2 2.563 1.127 -7.925 1.00 0.00 C ATOM 33 NE1 TRP A 2 4.071 2.153 -9.227 1.00 0.00 N ATOM 34 CE2 TRP A 2 2.811 1.611 -9.223 1.00 0.00 C ATOM 35 CE3 TRP A 2 1.332 0.522 -7.657 1.00 0.00 C ATOM 36 CZ2 TRP A 2 1.875 1.511 -10.249 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.403 0.422 -8.677 1.00 0.00 C ATOM 38 CH2 TRP A 2 0.679 0.913 -9.958 1.00 0.00 C ATOM 0 H TRP A 2 3.539 -0.920 -7.371 1.00 0.00 H new ATOM 0 HA TRP A 2 4.586 -0.686 -4.631 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.228 1.633 -5.094 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.938 1.404 -5.397 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.602 2.355 -7.688 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.528 2.585 -10.030 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.110 0.140 -6.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.085 1.891 -11.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.552 -0.043 -8.481 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.067 0.818 -10.733 1.00 0.00 H new ATOM 49 N CYS A 3 2.204 -1.955 -4.351 1.00 0.00 N ATOM 50 CA CYS A 3 0.948 -2.343 -3.721 1.00 0.00 C ATOM 51 C CYS A 3 1.202 -3.211 -2.493 1.00 0.00 C ATOM 52 O CYS A 3 2.059 -4.097 -2.514 1.00 0.00 O ATOM 53 CB CYS A 3 0.058 -3.092 -4.716 1.00 0.00 C ATOM 54 SG CYS A 3 -1.727 -2.939 -4.373 1.00 0.00 S ATOM 0 H CYS A 3 2.860 -2.723 -4.492 1.00 0.00 H new ATOM 0 HA CYS A 3 0.436 -1.435 -3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.258 -2.718 -5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.330 -4.147 -4.709 1.00 0.00 H new ATOM 59 N PHE A 4 0.457 -2.955 -1.421 1.00 0.00 N ATOM 60 CA PHE A 4 0.614 -3.718 -0.187 1.00 0.00 C ATOM 61 C PHE A 4 -0.435 -3.338 0.850 1.00 0.00 C ATOM 62 O PHE A 4 -1.337 -4.119 1.152 1.00 0.00 O ATOM 63 CB PHE A 4 2.018 -3.514 0.387 1.00 0.00 C ATOM 64 CG PHE A 4 2.348 -4.450 1.515 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.049 -5.801 1.423 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.955 -3.980 2.668 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.351 -6.663 2.459 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.259 -4.838 3.707 1.00 0.00 C ATOM 69 CZ PHE A 4 2.956 -6.182 3.603 1.00 0.00 C ATOM 0 H PHE A 4 -0.258 -2.229 -1.382 1.00 0.00 H new ATOM 0 HA PHE A 4 0.473 -4.771 -0.431 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.750 -3.646 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.112 -2.487 0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.575 -6.183 0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.193 -2.930 2.756 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.114 -7.713 2.374 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.733 -4.459 4.600 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.192 -6.855 4.414 1.00 0.00 H new ATOM 79 N ARG A 5 -0.295 -2.145 1.402 1.00 0.00 N ATOM 80 CA ARG A 5 -1.216 -1.661 2.427 1.00 0.00 C ATOM 81 C ARG A 5 -2.189 -0.611 1.869 1.00 0.00 C ATOM 82 O ARG A 5 -3.059 -0.941 1.061 1.00 0.00 O ATOM 83 CB ARG A 5 -0.429 -1.105 3.615 1.00 0.00 C ATOM 84 CG ARG A 5 0.449 -2.139 4.298 1.00 0.00 C ATOM 85 CD ARG A 5 -0.382 -3.231 4.951 1.00 0.00 C ATOM 86 NE ARG A 5 0.413 -4.059 5.857 1.00 0.00 N ATOM 87 CZ ARG A 5 0.906 -3.626 7.015 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.690 -2.379 7.412 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.617 -4.445 7.778 1.00 0.00 N ATOM 0 H ARG A 5 0.448 -1.489 1.160 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.819 -2.503 2.766 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.195 -0.279 3.273 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.128 -0.695 4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.126 -2.583 3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.068 -1.652 5.051 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.206 -2.778 5.503 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.824 -3.861 4.179 1.00 0.00 H new ATOM 0 HE ARG A 5 0.601 -5.024 5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.143 -1.746 6.829 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.071 -2.054 8.301 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.785 -5.405 7.477 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.996 -4.115 8.666 1.00 0.00 H new ATOM 103 N VAL A 6 -2.057 0.645 2.307 1.00 0.00 N ATOM 104 CA VAL A 6 -2.944 1.709 1.846 1.00 0.00 C ATOM 105 C VAL A 6 -2.213 3.054 1.793 1.00 0.00 C ATOM 106 O VAL A 6 -1.017 3.128 2.060 1.00 0.00 O ATOM 107 CB VAL A 6 -4.193 1.818 2.756 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.941 2.742 3.944 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.406 2.281 1.960 1.00 0.00 C ATOM 0 H VAL A 6 -1.348 0.945 2.976 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.268 1.454 0.837 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.400 0.823 3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.838 2.795 4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.114 2.353 4.539 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.690 3.739 3.583 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.270 2.350 2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.203 3.259 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.614 1.566 1.164 1.00 0.00 H new ATOM 119 N CYS A 7 -2.940 4.112 1.443 1.00 0.00 N ATOM 120 CA CYS A 7 -2.356 5.445 1.355 1.00 0.00 C ATOM 121 C CYS A 7 -3.154 6.444 2.187 1.00 0.00 C ATOM 122 O CYS A 7 -4.372 6.319 2.320 1.00 0.00 O ATOM 123 CB CYS A 7 -2.303 5.908 -0.103 1.00 0.00 C ATOM 124 SG CYS A 7 -0.838 5.332 -1.021 1.00 0.00 S ATOM 0 H CYS A 7 -3.934 4.071 1.216 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.342 5.396 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.199 5.558 -0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.327 6.997 -0.127 1.00 0.00 H new ATOM 129 N TYR A 8 -2.465 7.437 2.741 1.00 0.00 N ATOM 130 CA TYR A 8 -3.119 8.455 3.555 1.00 0.00 C ATOM 131 C TYR A 8 -2.338 9.767 3.532 1.00 0.00 C ATOM 132 O TYR A 8 -1.434 9.948 2.715 1.00 0.00 O ATOM 133 CB TYR A 8 -3.287 7.961 4.996 1.00 0.00 C ATOM 134 CG TYR A 8 -4.729 7.874 5.442 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.495 6.750 5.158 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.325 8.914 6.145 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.814 6.664 5.564 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.643 8.835 6.553 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.383 7.710 6.260 1.00 0.00 C ATOM 140 OH TYR A 8 -8.695 7.627 6.666 1.00 0.00 O ATOM 0 H TYR A 8 -1.457 7.558 2.641 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.105 8.642 3.129 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.826 6.978 5.090 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.748 8.631 5.666 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.053 5.930 4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.749 9.798 6.376 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.395 5.783 5.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.091 9.652 7.099 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.942 8.446 7.145 1.00 0.00 H new ATOM 150 N ARG A 9 -2.709 10.681 4.432 1.00 0.00 N ATOM 151 CA ARG A 9 -2.075 12.000 4.538 1.00 0.00 C ATOM 152 C ARG A 9 -0.606 11.986 4.100 1.00 0.00 C ATOM 153 O ARG A 9 -0.298 12.241 2.936 1.00 0.00 O ATOM 154 CB ARG A 9 -2.199 12.526 5.972 1.00 0.00 C ATOM 155 CG ARG A 9 -1.481 13.846 6.207 1.00 0.00 C ATOM 156 CD ARG A 9 -1.921 14.906 5.210 1.00 0.00 C ATOM 157 NE ARG A 9 -3.338 15.232 5.347 1.00 0.00 N ATOM 158 CZ ARG A 9 -3.845 15.914 6.372 1.00 0.00 C ATOM 159 NH1 ARG A 9 -3.055 16.343 7.349 1.00 0.00 N ATOM 160 NH2 ARG A 9 -5.146 16.165 6.422 1.00 0.00 N ATOM 0 H ARG A 9 -3.457 10.529 5.108 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.601 12.667 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.255 12.650 6.213 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.800 11.779 6.659 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.680 14.194 7.221 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.404 13.695 6.127 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.326 15.808 5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.726 14.554 4.197 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.976 14.919 4.615 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.054 16.151 7.317 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.449 16.865 8.132 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.758 15.836 5.675 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.535 16.687 7.207 1.00 0.00 H new ATOM 174 N GLY A 10 0.300 11.701 5.035 1.00 0.00 N ATOM 175 CA GLY A 10 1.714 11.681 4.709 1.00 0.00 C ATOM 176 C GLY A 10 2.322 10.298 4.813 1.00 0.00 C ATOM 177 O GLY A 10 3.452 10.145 5.275 1.00 0.00 O ATOM 0 H GLY A 10 0.079 11.485 6.007 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.854 12.059 3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.246 12.358 5.378 1.00 0.00 H new ATOM 181 N ILE A 11 1.578 9.288 4.376 1.00 0.00 N ATOM 182 CA ILE A 11 2.063 7.914 4.422 1.00 0.00 C ATOM 183 C ILE A 11 1.377 7.052 3.371 1.00 0.00 C ATOM 184 O ILE A 11 0.438 6.316 3.671 1.00 0.00 O ATOM 185 CB ILE A 11 1.857 7.266 5.808 1.00 0.00 C ATOM 186 CG1 ILE A 11 0.578 7.775 6.480 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.064 7.522 6.695 1.00 0.00 C ATOM 188 CD1 ILE A 11 -0.626 6.904 6.207 1.00 0.00 C ATOM 0 H ILE A 11 0.641 9.394 3.988 1.00 0.00 H new ATOM 0 HA ILE A 11 3.132 7.965 4.217 1.00 0.00 H new ATOM 0 HB ILE A 11 1.749 6.191 5.662 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.739 7.833 7.556 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.372 8.788 6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.904 7.059 7.669 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.953 7.095 6.232 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.201 8.596 6.822 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.498 7.320 6.712 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.812 6.866 5.134 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.438 5.897 6.579 1.00 0.00 H new ATOM 200 N CYS A 12 1.856 7.141 2.135 1.00 0.00 N ATOM 201 CA CYS A 12 1.287 6.361 1.047 1.00 0.00 C ATOM 202 C CYS A 12 1.822 4.935 1.073 1.00 0.00 C ATOM 203 O CYS A 12 2.656 4.555 0.250 1.00 0.00 O ATOM 204 CB CYS A 12 1.589 7.017 -0.302 1.00 0.00 C ATOM 205 SG CYS A 12 0.171 7.042 -1.449 1.00 0.00 S ATOM 0 H CYS A 12 2.633 7.743 1.864 1.00 0.00 H new ATOM 0 HA CYS A 12 0.206 6.328 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.922 8.041 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.416 6.488 -0.775 1.00 0.00 H new ATOM 210 N TYR A 13 1.342 4.148 2.031 1.00 0.00 N ATOM 211 CA TYR A 13 1.776 2.765 2.168 1.00 0.00 C ATOM 212 C TYR A 13 1.285 1.914 0.999 1.00 0.00 C ATOM 213 O TYR A 13 0.358 1.116 1.143 1.00 0.00 O ATOM 214 CB TYR A 13 1.287 2.175 3.496 1.00 0.00 C ATOM 215 CG TYR A 13 1.858 2.848 4.730 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.878 3.792 4.641 1.00 0.00 C ATOM 217 CD2 TYR A 13 1.373 2.529 5.992 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.394 4.394 5.772 1.00 0.00 C ATOM 219 CE2 TYR A 13 1.884 3.128 7.126 1.00 0.00 C ATOM 220 CZ TYR A 13 2.893 4.059 7.013 1.00 0.00 C ATOM 221 OH TYR A 13 3.404 4.656 8.142 1.00 0.00 O ATOM 0 H TYR A 13 0.653 4.445 2.722 1.00 0.00 H new ATOM 0 HA TYR A 13 2.866 2.756 2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.200 2.242 3.531 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.542 1.116 3.524 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.272 4.058 3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.582 1.800 6.088 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.186 5.123 5.685 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.494 2.867 8.099 1.00 0.00 H new ATOM 0 HH TYR A 13 2.941 4.310 8.933 1.00 0.00 H new ATOM 231 N ARG A 14 1.929 2.086 -0.153 1.00 0.00 N ATOM 232 CA ARG A 14 1.594 1.334 -1.361 1.00 0.00 C ATOM 233 C ARG A 14 0.215 1.709 -1.923 1.00 0.00 C ATOM 234 O ARG A 14 0.087 2.695 -2.650 1.00 0.00 O ATOM 235 CB ARG A 14 1.679 -0.172 -1.089 1.00 0.00 C ATOM 236 CG ARG A 14 3.064 -0.750 -1.333 1.00 0.00 C ATOM 237 CD ARG A 14 4.114 -0.056 -0.479 1.00 0.00 C ATOM 238 NE ARG A 14 3.838 -0.193 0.948 1.00 0.00 N ATOM 239 CZ ARG A 14 4.379 0.582 1.886 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.225 1.549 1.551 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.074 0.389 3.162 1.00 0.00 N ATOM 0 H ARG A 14 2.695 2.748 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 14 2.326 1.601 -2.123 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.389 -0.364 -0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.960 -0.690 -1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.059 -1.817 -1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.323 -0.646 -2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.096 -0.475 -0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.153 1.001 -0.741 1.00 0.00 H new ATOM 0 HE ARG A 14 3.193 -0.925 1.244 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.463 1.701 0.571 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.636 2.140 2.274 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.425 -0.353 3.425 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.488 0.982 3.881 1.00 0.00 H new ATOM 255 N ARG A 15 -0.812 0.917 -1.605 1.00 0.00 N ATOM 256 CA ARG A 15 -2.159 1.172 -2.103 1.00 0.00 C ATOM 257 C ARG A 15 -2.187 1.143 -3.628 1.00 0.00 C ATOM 258 O ARG A 15 -2.844 1.965 -4.264 1.00 0.00 O ATOM 259 CB ARG A 15 -2.672 2.522 -1.599 1.00 0.00 C ATOM 260 CG ARG A 15 -4.168 2.764 -1.797 1.00 0.00 C ATOM 261 CD ARG A 15 -4.943 1.497 -2.156 1.00 0.00 C ATOM 262 NE ARG A 15 -5.000 0.548 -1.048 1.00 0.00 N ATOM 263 CZ ARG A 15 -5.252 -0.751 -1.196 1.00 0.00 C ATOM 264 NH1 ARG A 15 -5.470 -1.260 -2.404 1.00 0.00 N ATOM 265 NH2 ARG A 15 -5.288 -1.545 -0.135 1.00 0.00 N ATOM 0 H ARG A 15 -0.733 0.096 -1.005 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.811 0.384 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.444 2.606 -0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.122 3.314 -2.106 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.584 3.190 -0.884 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.308 3.503 -2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.957 1.766 -2.453 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.475 1.019 -3.017 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.837 0.901 -0.105 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.445 -0.655 -3.225 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.662 -2.256 -2.511 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.123 -1.161 0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.481 -2.540 -0.249 1.00 0.00 H new ATOM 279 N CYS A 16 -1.471 0.181 -4.205 1.00 0.00 N ATOM 280 CA CYS A 16 -1.404 0.025 -5.657 1.00 0.00 C ATOM 281 C CYS A 16 -1.233 1.372 -6.358 1.00 0.00 C ATOM 282 O CYS A 16 -1.876 1.643 -7.372 1.00 0.00 O ATOM 283 CB CYS A 16 -2.661 -0.679 -6.173 1.00 0.00 C ATOM 284 SG CYS A 16 -2.539 -2.498 -6.180 1.00 0.00 S ATOM 0 H CYS A 16 -0.925 -0.507 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.531 -0.586 -5.885 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.510 -0.384 -5.556 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.868 -0.335 -7.186 1.00 0.00 H new ATOM 289 N ARG A 17 -0.362 2.211 -5.806 1.00 0.00 N ATOM 290 CA ARG A 17 -0.108 3.529 -6.376 1.00 0.00 C ATOM 291 C ARG A 17 1.346 3.939 -6.165 1.00 0.00 C ATOM 292 O ARG A 17 1.790 3.961 -4.998 1.00 0.00 O ATOM 293 CB ARG A 17 -1.041 4.567 -5.750 1.00 0.00 C ATOM 294 CG ARG A 17 -2.271 4.866 -6.595 1.00 0.00 C ATOM 295 CD ARG A 17 -3.471 4.054 -6.137 1.00 0.00 C ATOM 296 NE ARG A 17 -4.658 4.325 -6.946 1.00 0.00 N ATOM 297 CZ ARG A 17 -5.744 3.557 -6.950 1.00 0.00 C ATOM 298 NH1 ARG A 17 -5.801 2.471 -6.189 1.00 0.00 N ATOM 299 NH2 ARG A 17 -6.777 3.875 -7.718 1.00 0.00 N ATOM 300 OXT ARG A 17 2.029 4.235 -7.168 1.00 0.00 O ATOM 0 H ARG A 17 0.179 2.002 -4.967 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.301 3.479 -7.448 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.361 4.212 -4.770 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.487 5.492 -5.589 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.505 5.929 -6.535 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.058 4.645 -7.641 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.231 2.992 -6.190 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.685 4.281 -5.093 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.653 5.152 -7.543 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.009 2.221 -5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.637 1.886 -6.197 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.739 4.708 -8.305 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.610 3.287 -7.722 1.00 0.00 H new TER 314 ARG A 17