USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ 160:sc= -0.624 (180deg=-1.56!) USER MOD Single : A 1 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.37) 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 -4.674 -1.641 7.756 1.00 0.00 N ATOM 2 CA LYS A 1 -3.676 -2.306 6.874 1.00 0.00 C ATOM 3 C LYS A 1 -2.265 -1.788 7.147 1.00 0.00 C ATOM 4 O LYS A 1 -1.484 -2.432 7.844 1.00 0.00 O ATOM 5 CB LYS A 1 -4.058 -2.069 5.405 1.00 0.00 C ATOM 6 CG LYS A 1 -4.823 -0.774 5.160 1.00 0.00 C ATOM 7 CD LYS A 1 -6.315 -1.027 5.016 1.00 0.00 C ATOM 8 CE LYS A 1 -7.133 0.140 5.549 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.345 1.191 4.515 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.623 -1.741 7.343 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.657 -2.085 8.696 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.440 -0.632 7.846 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.681 -3.375 7.085 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.150 -2.061 4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.664 -2.907 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.648 -0.085 5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.446 -0.292 4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.557 -1.193 3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.584 -1.937 5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.099 -0.224 5.899 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.625 0.575 6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.627 2.080 4.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.462 1.340 3.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.094 0.888 3.861 1.00 0.00 H new ATOM 25 N TRP A 2 -1.946 -0.619 6.597 1.00 0.00 N ATOM 26 CA TRP A 2 -0.629 -0.021 6.787 1.00 0.00 C ATOM 27 C TRP A 2 0.477 -0.943 6.278 1.00 0.00 C ATOM 28 O TRP A 2 1.637 -0.805 6.667 1.00 0.00 O ATOM 29 CB TRP A 2 -0.403 0.295 8.266 1.00 0.00 C ATOM 30 CG TRP A 2 -1.513 1.094 8.879 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.333 1.981 8.241 1.00 0.00 C ATOM 32 CD2 TRP A 2 -1.923 1.081 10.251 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.229 2.520 9.133 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.998 1.982 10.372 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.489 0.393 11.387 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.641 2.213 11.587 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.129 0.622 12.591 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.195 1.525 12.682 1.00 0.00 C ATOM 0 H TRP A 2 -2.580 -0.069 6.018 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.594 0.903 6.210 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.290 -0.639 8.817 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.533 0.844 8.374 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.284 2.223 7.190 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.948 3.208 8.909 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.668 -0.306 11.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.462 2.910 11.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.801 0.096 13.475 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.675 1.682 13.637 1.00 0.00 H new ATOM 49 N CYS A 3 0.116 -1.877 5.401 1.00 0.00 N ATOM 50 CA CYS A 3 1.086 -2.809 4.837 1.00 0.00 C ATOM 51 C CYS A 3 0.909 -2.925 3.328 1.00 0.00 C ATOM 52 O CYS A 3 1.726 -2.418 2.559 1.00 0.00 O ATOM 53 CB CYS A 3 0.948 -4.188 5.486 1.00 0.00 C ATOM 54 SG CYS A 3 2.218 -5.385 4.954 1.00 0.00 S ATOM 0 H CYS A 3 -0.839 -2.007 5.067 1.00 0.00 H new ATOM 0 HA CYS A 3 2.084 -2.422 5.043 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.999 -4.076 6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.038 -4.591 5.254 1.00 0.00 H new ATOM 59 N PHE A 4 -0.162 -3.590 2.907 1.00 0.00 N ATOM 60 CA PHE A 4 -0.433 -3.764 1.487 1.00 0.00 C ATOM 61 C PHE A 4 -0.806 -2.421 0.845 1.00 0.00 C ATOM 62 O PHE A 4 -0.009 -1.483 0.874 1.00 0.00 O ATOM 63 CB PHE A 4 -1.536 -4.814 1.283 1.00 0.00 C ATOM 64 CG PHE A 4 -1.696 -5.273 -0.146 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.805 -4.872 -1.135 1.00 0.00 C ATOM 66 CD2 PHE A 4 -2.746 -6.107 -0.498 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.961 -5.298 -2.441 1.00 0.00 C ATOM 68 CE2 PHE A 4 -2.904 -6.535 -1.803 1.00 0.00 C ATOM 69 CZ PHE A 4 -2.011 -6.130 -2.775 1.00 0.00 C ATOM 0 H PHE A 4 -0.852 -4.015 3.526 1.00 0.00 H new ATOM 0 HA PHE A 4 0.469 -4.126 0.993 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.318 -5.680 1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.484 -4.401 1.629 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.018 -4.221 -0.880 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.449 -6.426 0.257 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.262 -4.980 -3.200 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.726 -7.186 -2.062 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.134 -6.463 -3.795 1.00 0.00 H new ATOM 79 N ARG A 5 -2.004 -2.319 0.261 1.00 0.00 N ATOM 80 CA ARG A 5 -2.436 -1.079 -0.379 1.00 0.00 C ATOM 81 C ARG A 5 -1.364 -0.567 -1.336 1.00 0.00 C ATOM 82 O ARG A 5 -0.347 -1.225 -1.546 1.00 0.00 O ATOM 83 CB ARG A 5 -2.746 -0.005 0.670 1.00 0.00 C ATOM 84 CG ARG A 5 -3.151 -0.561 2.027 1.00 0.00 C ATOM 85 CD ARG A 5 -4.308 -1.541 1.911 1.00 0.00 C ATOM 86 NE ARG A 5 -3.987 -2.838 2.501 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.837 -3.862 2.548 1.00 0.00 C ATOM 88 NH1 ARG A 5 -6.060 -3.743 2.047 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.463 -5.009 3.099 1.00 0.00 N ATOM 0 H ARG A 5 -2.686 -3.077 0.220 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.344 -1.293 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.868 0.629 0.796 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.548 0.632 0.296 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.297 -1.059 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.434 0.259 2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.186 -1.125 2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.566 -1.674 0.860 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.057 -2.967 2.900 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.354 -2.863 1.623 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.706 -4.531 2.086 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.525 -5.107 3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.114 -5.794 3.135 1.00 0.00 H new ATOM 103 N VAL A 6 -1.599 0.609 -1.909 1.00 0.00 N ATOM 104 CA VAL A 6 -0.651 1.218 -2.841 1.00 0.00 C ATOM 105 C VAL A 6 -1.233 2.487 -3.457 1.00 0.00 C ATOM 106 O VAL A 6 -2.202 2.437 -4.213 1.00 0.00 O ATOM 107 CB VAL A 6 -0.232 0.254 -3.976 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.069 -0.458 -3.623 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.337 -0.750 -4.276 1.00 0.00 C ATOM 0 H VAL A 6 -2.440 1.162 -1.745 1.00 0.00 H new ATOM 0 HA VAL A 6 0.236 1.461 -2.256 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.064 0.844 -4.877 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.347 -1.131 -4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.859 0.279 -3.477 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.933 -1.031 -2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.016 -1.415 -5.078 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.549 -1.335 -3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.238 -0.219 -4.584 1.00 0.00 H new ATOM 119 N CYS A 7 -0.634 3.624 -3.116 1.00 0.00 N ATOM 120 CA CYS A 7 -1.083 4.919 -3.620 1.00 0.00 C ATOM 121 C CYS A 7 -2.452 5.271 -3.059 1.00 0.00 C ATOM 122 O CYS A 7 -3.454 5.272 -3.774 1.00 0.00 O ATOM 123 CB CYS A 7 -1.101 4.927 -5.149 1.00 0.00 C ATOM 124 SG CYS A 7 0.352 5.747 -5.887 1.00 0.00 S ATOM 0 H CYS A 7 0.169 3.675 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.376 5.679 -3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.151 3.900 -5.510 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.005 5.430 -5.492 1.00 0.00 H new ATOM 129 N TYR A 8 -2.477 5.573 -1.763 1.00 0.00 N ATOM 130 CA TYR A 8 -3.708 5.933 -1.079 1.00 0.00 C ATOM 131 C TYR A 8 -3.437 6.271 0.385 1.00 0.00 C ATOM 132 O TYR A 8 -3.474 7.435 0.776 1.00 0.00 O ATOM 133 CB TYR A 8 -4.724 4.791 -1.175 1.00 0.00 C ATOM 134 CG TYR A 8 -6.020 5.065 -0.442 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.150 4.769 0.909 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.110 5.622 -1.099 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.331 5.018 1.583 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.293 5.873 -0.431 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.399 5.570 0.909 1.00 0.00 C ATOM 140 OH TYR A 8 -9.575 5.820 1.577 1.00 0.00 O ATOM 0 H TYR A 8 -1.650 5.574 -1.165 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.121 6.816 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.944 4.600 -2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.275 3.883 -0.773 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.315 4.337 1.441 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.031 5.863 -2.149 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.416 4.781 2.633 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.131 6.305 -0.957 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.226 6.211 0.958 1.00 0.00 H new ATOM 150 N ARG A 9 -3.171 5.240 1.188 1.00 0.00 N ATOM 151 CA ARG A 9 -2.902 5.407 2.617 1.00 0.00 C ATOM 152 C ARG A 9 -1.871 6.503 2.891 1.00 0.00 C ATOM 153 O ARG A 9 -0.706 6.220 3.167 1.00 0.00 O ATOM 154 CB ARG A 9 -2.423 4.084 3.219 1.00 0.00 C ATOM 155 CG ARG A 9 -3.534 3.064 3.410 1.00 0.00 C ATOM 156 CD ARG A 9 -4.281 3.292 4.716 1.00 0.00 C ATOM 157 NE ARG A 9 -5.195 4.429 4.631 1.00 0.00 N ATOM 158 CZ ARG A 9 -5.680 5.071 5.693 1.00 0.00 C ATOM 159 NH1 ARG A 9 -5.341 4.692 6.918 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.506 6.095 5.527 1.00 0.00 N ATOM 0 H ARG A 9 -3.136 4.272 0.869 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.837 5.712 3.087 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.656 3.657 2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.953 4.282 4.183 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.232 3.124 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.112 2.059 3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.842 2.394 4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.564 3.462 5.519 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.478 4.750 3.705 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.706 3.905 7.051 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.716 5.187 7.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.770 6.390 4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.878 6.587 6.339 1.00 0.00 H new ATOM 174 N GLY A 10 -2.318 7.755 2.829 1.00 0.00 N ATOM 175 CA GLY A 10 -1.443 8.887 3.086 1.00 0.00 C ATOM 176 C GLY A 10 -0.174 8.895 2.247 1.00 0.00 C ATOM 177 O GLY A 10 0.766 9.616 2.569 1.00 0.00 O ATOM 0 H GLY A 10 -3.280 8.007 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.995 9.808 2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.168 8.888 4.141 1.00 0.00 H new ATOM 181 N ILE A 11 -0.145 8.102 1.173 1.00 0.00 N ATOM 182 CA ILE A 11 1.026 8.031 0.284 1.00 0.00 C ATOM 183 C ILE A 11 0.960 6.797 -0.606 1.00 0.00 C ATOM 184 O ILE A 11 0.018 6.009 -0.521 1.00 0.00 O ATOM 185 CB ILE A 11 2.375 7.997 1.050 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.226 7.301 2.409 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.940 9.401 1.217 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.242 6.204 2.641 1.00 0.00 C ATOM 0 H ILE A 11 -0.918 7.498 0.895 1.00 0.00 H new ATOM 0 HA ILE A 11 0.991 8.942 -0.313 1.00 0.00 H new ATOM 0 HB ILE A 11 3.080 7.416 0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.319 8.044 3.201 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.224 6.879 2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.886 9.351 1.757 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.106 9.846 0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.234 10.013 1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.077 5.756 3.621 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.135 5.440 1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.247 6.624 2.599 1.00 0.00 H new ATOM 200 N CYS A 12 1.975 6.624 -1.453 1.00 0.00 N ATOM 201 CA CYS A 12 2.029 5.472 -2.343 1.00 0.00 C ATOM 202 C CYS A 12 2.915 4.382 -1.758 1.00 0.00 C ATOM 203 O CYS A 12 4.132 4.380 -1.944 1.00 0.00 O ATOM 204 CB CYS A 12 2.519 5.873 -3.737 1.00 0.00 C ATOM 205 SG CYS A 12 1.937 4.769 -5.071 1.00 0.00 S ATOM 0 H CYS A 12 2.764 7.264 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 12 1.017 5.079 -2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.188 6.890 -3.949 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.609 5.886 -3.739 1.00 0.00 H new ATOM 210 N TYR A 13 2.282 3.462 -1.042 1.00 0.00 N ATOM 211 CA TYR A 13 2.984 2.357 -0.407 1.00 0.00 C ATOM 212 C TYR A 13 3.382 1.292 -1.423 1.00 0.00 C ATOM 213 O TYR A 13 2.898 1.287 -2.555 1.00 0.00 O ATOM 214 CB TYR A 13 2.097 1.738 0.671 1.00 0.00 C ATOM 215 CG TYR A 13 2.870 1.144 1.821 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.291 1.934 2.881 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.179 -0.208 1.843 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.998 1.395 3.934 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.888 -0.758 2.895 1.00 0.00 C ATOM 220 CZ TYR A 13 4.295 0.048 3.938 1.00 0.00 C ATOM 221 OH TYR A 13 5.001 -0.495 4.987 1.00 0.00 O ATOM 0 H TYR A 13 1.274 3.461 -0.886 1.00 0.00 H new ATOM 0 HA TYR A 13 3.896 2.748 0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.420 2.501 1.055 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.479 0.962 0.220 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.061 2.989 2.881 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.861 -0.840 1.027 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.318 2.024 4.752 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.122 -1.812 2.900 1.00 0.00 H new ATOM 0 HH TYR A 13 5.125 -1.455 4.836 1.00 0.00 H new ATOM 231 N ARG A 14 4.263 0.387 -1.007 1.00 0.00 N ATOM 232 CA ARG A 14 4.728 -0.691 -1.875 1.00 0.00 C ATOM 233 C ARG A 14 5.683 -1.620 -1.128 1.00 0.00 C ATOM 234 O ARG A 14 6.864 -1.716 -1.468 1.00 0.00 O ATOM 235 CB ARG A 14 5.414 -0.130 -3.133 1.00 0.00 C ATOM 236 CG ARG A 14 5.950 1.291 -2.987 1.00 0.00 C ATOM 237 CD ARG A 14 6.778 1.463 -1.722 1.00 0.00 C ATOM 238 NE ARG A 14 8.152 1.861 -2.019 1.00 0.00 N ATOM 239 CZ ARG A 14 9.112 1.007 -2.370 1.00 0.00 C ATOM 240 NH1 ARG A 14 8.853 -0.291 -2.474 1.00 0.00 N ATOM 241 NH2 ARG A 14 10.335 1.454 -2.617 1.00 0.00 N ATOM 0 H ARG A 14 4.670 0.379 -0.072 1.00 0.00 H new ATOM 0 HA ARG A 14 3.854 -1.265 -2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.239 -0.789 -3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.703 -0.152 -3.959 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.560 1.539 -3.856 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.116 1.993 -2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.313 2.214 -1.083 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.784 0.528 -1.162 1.00 0.00 H new ATOM 0 HE ARG A 14 8.390 2.851 -1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.914 -0.640 -2.285 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.593 -0.939 -2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.540 2.450 -2.538 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.072 0.802 -2.886 1.00 0.00 H new ATOM 255 N ARG A 15 5.169 -2.302 -0.107 1.00 0.00 N ATOM 256 CA ARG A 15 5.982 -3.220 0.686 1.00 0.00 C ATOM 257 C ARG A 15 5.110 -4.117 1.562 1.00 0.00 C ATOM 258 O ARG A 15 4.927 -3.851 2.749 1.00 0.00 O ATOM 259 CB ARG A 15 6.963 -2.439 1.562 1.00 0.00 C ATOM 260 CG ARG A 15 8.312 -2.198 0.903 1.00 0.00 C ATOM 261 CD ARG A 15 8.593 -0.713 0.729 1.00 0.00 C ATOM 262 NE ARG A 15 9.035 -0.089 1.976 1.00 0.00 N ATOM 263 CZ ARG A 15 8.965 1.217 2.218 1.00 0.00 C ATOM 264 NH1 ARG A 15 8.473 2.044 1.302 1.00 0.00 N ATOM 265 NH2 ARG A 15 9.387 1.700 3.378 1.00 0.00 N ATOM 0 H ARG A 15 4.195 -2.236 0.190 1.00 0.00 H new ATOM 0 HA ARG A 15 6.539 -3.852 -0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.519 -1.478 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.116 -2.982 2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.099 -2.649 1.508 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.336 -2.690 -0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.357 -0.576 -0.036 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.692 -0.213 0.373 1.00 0.00 H new ATOM 0 HE ARG A 15 9.420 -0.691 2.703 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.146 1.678 0.408 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.422 3.045 1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.766 1.070 4.085 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.333 2.702 3.563 1.00 0.00 H new ATOM 279 N CYS A 16 4.579 -5.184 0.973 1.00 0.00 N ATOM 280 CA CYS A 16 3.730 -6.119 1.707 1.00 0.00 C ATOM 281 C CYS A 16 3.620 -7.449 0.969 1.00 0.00 C ATOM 282 O CYS A 16 3.474 -7.483 -0.252 1.00 0.00 O ATOM 283 CB CYS A 16 2.339 -5.520 1.920 1.00 0.00 C ATOM 284 SG CYS A 16 1.412 -6.257 3.307 1.00 0.00 S ATOM 0 H CYS A 16 4.721 -5.423 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 16 4.189 -6.302 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.440 -4.449 2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.759 -5.642 1.005 1.00 0.00 H new ATOM 289 N ARG A 17 3.691 -8.545 1.720 1.00 0.00 N ATOM 290 CA ARG A 17 3.598 -9.879 1.136 1.00 0.00 C ATOM 291 C ARG A 17 2.163 -10.195 0.727 1.00 0.00 C ATOM 292 O ARG A 17 1.322 -9.273 0.760 1.00 0.00 O ATOM 293 CB ARG A 17 4.101 -10.930 2.128 1.00 0.00 C ATOM 294 CG ARG A 17 4.623 -12.194 1.462 1.00 0.00 C ATOM 295 CD ARG A 17 5.688 -12.873 2.308 1.00 0.00 C ATOM 296 NE ARG A 17 6.154 -14.120 1.705 1.00 0.00 N ATOM 297 CZ ARG A 17 5.490 -15.271 1.774 1.00 0.00 C ATOM 298 NH1 ARG A 17 4.332 -15.339 2.419 1.00 0.00 N ATOM 299 NH2 ARG A 17 5.985 -16.358 1.197 1.00 0.00 N ATOM 300 OXT ARG A 17 1.894 -11.363 0.377 1.00 0.00 O ATOM 0 H ARG A 17 3.812 -8.535 2.733 1.00 0.00 H new ATOM 0 HA ARG A 17 4.225 -9.902 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.895 -10.494 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.290 -11.195 2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.797 -12.885 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.037 -11.947 0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.532 -12.196 2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.286 -13.078 3.300 1.00 0.00 H new ATOM 0 HE ARG A 17 7.041 -14.107 1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.947 -14.506 2.865 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.827 -16.224 2.469 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.875 -16.312 0.700 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.476 -17.240 1.250 1.00 0.00 H new TER 314 ARG A 17