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+ 149:sc= -0.106 (180deg=-0.583) 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 -11.738 -2.255 3.554 1.00 0.00 N ATOM 2 CA LYS A 1 -10.374 -1.997 4.084 1.00 0.00 C ATOM 3 C LYS A 1 -9.420 -1.577 2.969 1.00 0.00 C ATOM 4 O LYS A 1 -8.996 -2.399 2.159 1.00 0.00 O ATOM 5 CB LYS A 1 -9.866 -3.272 4.764 1.00 0.00 C ATOM 6 CG LYS A 1 -9.183 -3.019 6.100 1.00 0.00 C ATOM 7 CD LYS A 1 -9.623 -4.023 7.156 1.00 0.00 C ATOM 8 CE LYS A 1 -10.006 -3.335 8.455 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.137 -2.385 8.271 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.365 -2.539 4.333 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.107 -1.390 3.110 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.697 -3.017 2.847 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.417 -1.179 4.804 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.705 -3.951 4.917 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.166 -3.775 4.097 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.102 -3.075 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.412 -2.009 6.440 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.472 -4.596 6.783 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.817 -4.732 7.343 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.280 -4.086 9.196 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.143 -2.799 8.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.699 -2.341 9.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.764 -1.440 8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.740 -2.710 7.488 1.00 0.00 H new ATOM 25 N TRP A 2 -9.093 -0.288 2.933 1.00 0.00 N ATOM 26 CA TRP A 2 -8.195 0.255 1.918 1.00 0.00 C ATOM 27 C TRP A 2 -6.960 -0.631 1.714 1.00 0.00 C ATOM 28 O TRP A 2 -6.992 -1.589 0.943 1.00 0.00 O ATOM 29 CB TRP A 2 -7.776 1.692 2.275 1.00 0.00 C ATOM 30 CG TRP A 2 -7.904 2.049 3.734 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.290 3.258 4.239 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.648 1.205 4.870 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.287 3.222 5.611 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.899 1.976 6.024 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.233 -0.123 5.031 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.749 1.466 7.310 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -7.087 -0.626 6.310 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.343 0.166 7.435 1.00 0.00 C ATOM 0 H TRP A 2 -9.439 0.403 3.599 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.743 0.274 0.976 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.740 1.839 1.970 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.381 2.386 1.692 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.559 4.118 3.644 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.534 3.999 6.224 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.031 -0.743 4.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.946 2.076 8.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.769 -1.650 6.444 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.218 -0.257 8.421 1.00 0.00 H new ATOM 49 N CYS A 3 -5.878 -0.295 2.405 1.00 0.00 N ATOM 50 CA CYS A 3 -4.624 -1.033 2.311 1.00 0.00 C ATOM 51 C CYS A 3 -3.570 -0.340 3.162 1.00 0.00 C ATOM 52 O CYS A 3 -3.604 0.879 3.317 1.00 0.00 O ATOM 53 CB CYS A 3 -4.151 -1.109 0.856 1.00 0.00 C ATOM 54 SG CYS A 3 -3.342 -2.684 0.419 1.00 0.00 S ATOM 0 H CYS A 3 -5.845 0.497 3.047 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.781 -2.049 2.674 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.007 -0.958 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.456 -0.291 0.668 1.00 0.00 H new ATOM 59 N PHE A 4 -2.635 -1.113 3.711 1.00 0.00 N ATOM 60 CA PHE A 4 -1.572 -0.543 4.543 1.00 0.00 C ATOM 61 C PHE A 4 -1.053 0.743 3.912 1.00 0.00 C ATOM 62 O PHE A 4 -0.682 1.693 4.601 1.00 0.00 O ATOM 63 CB PHE A 4 -0.404 -1.528 4.735 1.00 0.00 C ATOM 64 CG PHE A 4 -0.656 -2.921 4.221 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.684 -3.181 2.857 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.861 -3.969 5.104 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.912 -4.462 2.390 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.088 -5.251 4.641 1.00 0.00 C ATOM 69 CZ PHE A 4 -1.114 -5.498 3.282 1.00 0.00 C ATOM 0 H PHE A 4 -2.589 -2.126 3.598 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.999 -0.332 5.523 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.477 -1.126 4.234 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.168 -1.586 5.798 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.526 -2.375 2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.843 -3.781 6.167 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.932 -4.653 1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.245 -6.059 5.341 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.292 -6.499 2.917 1.00 0.00 H new ATOM 79 N ARG A 5 -1.046 0.748 2.587 1.00 0.00 N ATOM 80 CA ARG A 5 -0.593 1.890 1.806 1.00 0.00 C ATOM 81 C ARG A 5 -0.457 1.486 0.339 1.00 0.00 C ATOM 82 O ARG A 5 -0.152 0.333 0.039 1.00 0.00 O ATOM 83 CB ARG A 5 0.744 2.425 2.344 1.00 0.00 C ATOM 84 CG ARG A 5 1.678 1.344 2.874 1.00 0.00 C ATOM 85 CD ARG A 5 2.167 1.657 4.281 1.00 0.00 C ATOM 86 NE ARG A 5 2.464 0.443 5.037 1.00 0.00 N ATOM 87 CZ ARG A 5 2.996 0.442 6.259 1.00 0.00 C ATOM 88 NH1 ARG A 5 3.286 1.586 6.864 1.00 0.00 N ATOM 89 NH2 ARG A 5 3.237 -0.709 6.874 1.00 0.00 N ATOM 0 H ARG A 5 -1.355 -0.042 2.021 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.330 2.688 1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.251 2.971 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.543 3.139 3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.160 0.385 2.875 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.534 1.244 2.206 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.061 2.278 4.225 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.409 2.237 4.808 1.00 0.00 H new ATOM 0 HE ARG A 5 2.252 -0.456 4.605 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.102 2.472 6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.693 1.579 7.799 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.015 -1.591 6.411 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.644 -0.712 7.809 1.00 0.00 H new ATOM 103 N VAL A 6 -0.700 2.434 -0.566 1.00 0.00 N ATOM 104 CA VAL A 6 -0.617 2.188 -2.014 1.00 0.00 C ATOM 105 C VAL A 6 -1.187 3.388 -2.774 1.00 0.00 C ATOM 106 O VAL A 6 -2.374 3.445 -3.097 1.00 0.00 O ATOM 107 CB VAL A 6 -1.335 0.875 -2.430 1.00 0.00 C ATOM 108 CG1 VAL A 6 -2.424 0.520 -1.437 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.897 0.956 -3.847 1.00 0.00 C ATOM 0 H VAL A 6 -0.959 3.390 -0.323 1.00 0.00 H new ATOM 0 HA VAL A 6 0.434 2.063 -2.273 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.589 0.081 -2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.913 -0.403 -1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.985 0.382 -0.449 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.158 1.325 -1.399 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.391 0.017 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.618 1.772 -3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.085 1.137 -4.551 1.00 0.00 H new ATOM 119 N CYS A 7 -0.306 4.358 -3.006 1.00 0.00 N ATOM 120 CA CYS A 7 -0.630 5.620 -3.678 1.00 0.00 C ATOM 121 C CYS A 7 -2.050 6.047 -3.364 1.00 0.00 C ATOM 122 O CYS A 7 -2.784 6.545 -4.217 1.00 0.00 O ATOM 123 CB CYS A 7 -0.372 5.537 -5.182 1.00 0.00 C ATOM 124 SG CYS A 7 0.804 6.807 -5.777 1.00 0.00 S ATOM 0 H CYS A 7 0.673 4.290 -2.728 1.00 0.00 H new ATOM 0 HA CYS A 7 0.036 6.391 -3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.017 4.548 -5.424 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.317 5.647 -5.714 1.00 0.00 H new ATOM 129 N TYR A 8 -2.404 5.837 -2.104 1.00 0.00 N ATOM 130 CA TYR A 8 -3.714 6.170 -1.576 1.00 0.00 C ATOM 131 C TYR A 8 -3.832 5.613 -0.166 1.00 0.00 C ATOM 132 O TYR A 8 -2.956 4.863 0.282 1.00 0.00 O ATOM 133 CB TYR A 8 -4.829 5.595 -2.456 1.00 0.00 C ATOM 134 CG TYR A 8 -6.047 6.487 -2.546 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.921 7.837 -2.846 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.321 5.977 -2.331 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.030 8.656 -2.927 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.436 6.790 -2.411 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.286 8.129 -2.708 1.00 0.00 C ATOM 140 OH TYR A 8 -9.394 8.940 -2.789 1.00 0.00 O ATOM 0 H TYR A 8 -1.778 5.424 -1.412 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.823 7.254 -1.564 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.438 5.425 -3.459 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.128 4.624 -2.062 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.940 8.253 -3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.442 4.929 -2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.915 9.704 -3.161 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.420 6.379 -2.242 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.200 8.412 -2.609 1.00 0.00 H new ATOM 150 N ARG A 9 -4.911 5.974 0.521 1.00 0.00 N ATOM 151 CA ARG A 9 -5.166 5.503 1.886 1.00 0.00 C ATOM 152 C ARG A 9 -3.862 5.293 2.659 1.00 0.00 C ATOM 153 O ARG A 9 -3.742 4.353 3.444 1.00 0.00 O ATOM 154 CB ARG A 9 -5.980 4.197 1.853 1.00 0.00 C ATOM 155 CG ARG A 9 -6.805 4.012 0.585 1.00 0.00 C ATOM 156 CD ARG A 9 -8.175 4.657 0.713 1.00 0.00 C ATOM 157 NE ARG A 9 -9.218 3.860 0.072 1.00 0.00 N ATOM 158 CZ ARG A 9 -10.521 4.042 0.272 1.00 0.00 C ATOM 159 NH1 ARG A 9 -10.946 4.992 1.096 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.401 3.274 -0.353 1.00 0.00 N ATOM 0 H ARG A 9 -5.631 6.597 0.154 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.741 6.271 2.403 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.298 3.353 1.957 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.647 4.175 2.715 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.275 4.447 -0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.920 2.948 0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.416 4.789 1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.151 5.650 0.265 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.930 3.119 -0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.273 5.587 1.579 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.946 5.127 1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.080 2.543 -0.988 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.400 3.414 -0.200 1.00 0.00 H new ATOM 174 N GLY A 10 -2.889 6.172 2.427 1.00 0.00 N ATOM 175 CA GLY A 10 -1.612 6.056 3.110 1.00 0.00 C ATOM 176 C GLY A 10 -0.452 6.681 2.346 1.00 0.00 C ATOM 177 O GLY A 10 0.051 7.733 2.736 1.00 0.00 O ATOM 0 H GLY A 10 -2.962 6.958 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.689 6.530 4.089 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.396 5.002 3.282 1.00 0.00 H new ATOM 181 N ILE A 11 -0.021 6.025 1.263 1.00 0.00 N ATOM 182 CA ILE A 11 1.103 6.519 0.448 1.00 0.00 C ATOM 183 C ILE A 11 1.280 5.677 -0.812 1.00 0.00 C ATOM 184 O ILE A 11 0.612 4.658 -0.969 1.00 0.00 O ATOM 185 CB ILE A 11 2.442 6.497 1.225 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.567 5.218 2.064 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.577 7.733 2.101 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.435 4.152 1.421 1.00 0.00 C ATOM 0 H ILE A 11 -0.430 5.153 0.928 1.00 0.00 H new ATOM 0 HA ILE A 11 0.854 7.548 0.187 1.00 0.00 H new ATOM 0 HB ILE A 11 3.255 6.505 0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.981 5.472 3.039 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.572 4.809 2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.525 7.697 2.638 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.547 8.626 1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.756 7.763 2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.478 3.277 2.070 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.010 3.869 0.458 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.442 4.543 1.273 1.00 0.00 H new ATOM 200 N CYS A 12 2.190 6.099 -1.705 1.00 0.00 N ATOM 201 CA CYS A 12 2.440 5.356 -2.943 1.00 0.00 C ATOM 202 C CYS A 12 3.172 4.051 -2.675 1.00 0.00 C ATOM 203 O CYS A 12 4.316 3.869 -3.094 1.00 0.00 O ATOM 204 CB CYS A 12 3.215 6.182 -3.970 1.00 0.00 C ATOM 205 SG CYS A 12 2.637 5.921 -5.686 1.00 0.00 S ATOM 0 H CYS A 12 2.756 6.940 -1.592 1.00 0.00 H new ATOM 0 HA CYS A 12 1.460 5.130 -3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.125 7.239 -3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.273 5.929 -3.907 1.00 0.00 H new ATOM 210 N TYR A 13 2.502 3.132 -1.992 1.00 0.00 N ATOM 211 CA TYR A 13 3.091 1.842 -1.698 1.00 0.00 C ATOM 212 C TYR A 13 3.123 0.986 -2.952 1.00 0.00 C ATOM 213 O TYR A 13 2.142 0.914 -3.691 1.00 0.00 O ATOM 214 CB TYR A 13 2.288 1.137 -0.620 1.00 0.00 C ATOM 215 CG TYR A 13 3.096 0.194 0.230 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.343 0.565 0.713 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.606 -1.060 0.561 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.084 -0.291 1.501 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.341 -1.925 1.350 1.00 0.00 C ATOM 220 CZ TYR A 13 4.579 -1.536 1.818 1.00 0.00 C ATOM 221 OH TYR A 13 5.316 -2.392 2.604 1.00 0.00 O ATOM 0 H TYR A 13 1.555 3.259 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 13 4.110 1.995 -1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.828 1.886 0.024 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.477 0.581 -1.091 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.740 1.539 0.468 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.636 -1.365 0.197 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.054 0.011 1.868 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.948 -2.900 1.599 1.00 0.00 H new ATOM 0 HH TYR A 13 4.819 -3.226 2.734 1.00 0.00 H new ATOM 231 N ARG A 14 4.251 0.344 -3.187 1.00 0.00 N ATOM 232 CA ARG A 14 4.405 -0.502 -4.357 1.00 0.00 C ATOM 233 C ARG A 14 4.217 -1.970 -3.983 1.00 0.00 C ATOM 234 O ARG A 14 5.034 -2.823 -4.328 1.00 0.00 O ATOM 235 CB ARG A 14 5.778 -0.266 -4.990 1.00 0.00 C ATOM 236 CG ARG A 14 6.228 1.194 -4.944 1.00 0.00 C ATOM 237 CD ARG A 14 7.305 1.413 -3.892 1.00 0.00 C ATOM 238 NE ARG A 14 8.532 1.962 -4.469 1.00 0.00 N ATOM 239 CZ ARG A 14 9.454 1.228 -5.087 1.00 0.00 C ATOM 240 NH1 ARG A 14 9.291 -0.083 -5.219 1.00 0.00 N ATOM 241 NH2 ARG A 14 10.543 1.806 -5.576 1.00 0.00 N ATOM 0 H ARG A 14 5.073 0.391 -2.585 1.00 0.00 H new ATOM 0 HA ARG A 14 3.639 -0.244 -5.088 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.517 -0.882 -4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.752 -0.597 -6.028 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.608 1.490 -5.922 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.372 1.833 -4.728 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.930 2.091 -3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.528 0.467 -3.399 1.00 0.00 H new ATOM 0 HE ARG A 14 8.690 2.967 -4.393 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.455 -0.533 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.001 -0.640 -5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.674 2.813 -5.478 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.250 1.244 -6.050 1.00 0.00 H new ATOM 255 N ARG A 15 3.123 -2.253 -3.273 1.00 0.00 N ATOM 256 CA ARG A 15 2.812 -3.615 -2.844 1.00 0.00 C ATOM 257 C ARG A 15 1.304 -3.792 -2.626 1.00 0.00 C ATOM 258 O ARG A 15 0.592 -4.240 -3.523 1.00 0.00 O ATOM 259 CB ARG A 15 3.584 -3.959 -1.565 1.00 0.00 C ATOM 260 CG ARG A 15 3.241 -5.324 -0.989 1.00 0.00 C ATOM 261 CD ARG A 15 4.472 -6.024 -0.432 1.00 0.00 C ATOM 262 NE ARG A 15 4.594 -7.393 -0.928 1.00 0.00 N ATOM 263 CZ ARG A 15 5.720 -8.101 -0.879 1.00 0.00 C ATOM 264 NH1 ARG A 15 6.822 -7.574 -0.358 1.00 0.00 N ATOM 265 NH2 ARG A 15 5.745 -9.339 -1.353 1.00 0.00 N ATOM 0 H ARG A 15 2.438 -1.555 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 15 3.120 -4.300 -3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.653 -3.922 -1.776 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.381 -3.196 -0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.498 -5.210 -0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.789 -5.943 -1.764 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.364 -5.459 -0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.421 -6.036 0.657 1.00 0.00 H new ATOM 0 HE ARG A 15 3.768 -7.832 -1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.808 -6.622 0.007 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.682 -8.121 -0.323 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.902 -9.748 -1.755 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.608 -9.882 -1.316 1.00 0.00 H new ATOM 279 N CYS A 16 0.822 -3.440 -1.431 1.00 0.00 N ATOM 280 CA CYS A 16 -0.600 -3.564 -1.109 1.00 0.00 C ATOM 281 C CYS A 16 -1.095 -4.995 -1.351 1.00 0.00 C ATOM 282 O CYS A 16 -0.868 -5.881 -0.528 1.00 0.00 O ATOM 283 CB CYS A 16 -1.415 -2.555 -1.924 1.00 0.00 C ATOM 284 SG CYS A 16 -3.209 -2.618 -1.607 1.00 0.00 S ATOM 0 H CYS A 16 1.395 -3.068 -0.673 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.736 -3.343 -0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.053 -1.550 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.238 -2.733 -2.985 1.00 0.00 H new ATOM 289 N ARG A 17 -1.768 -5.218 -2.477 1.00 0.00 N ATOM 290 CA ARG A 17 -2.285 -6.541 -2.812 1.00 0.00 C ATOM 291 C ARG A 17 -3.167 -7.086 -1.693 1.00 0.00 C ATOM 292 O ARG A 17 -3.323 -8.323 -1.612 1.00 0.00 O ATOM 293 CB ARG A 17 -1.131 -7.508 -3.085 1.00 0.00 C ATOM 294 CG ARG A 17 -0.397 -7.226 -4.385 1.00 0.00 C ATOM 295 CD ARG A 17 -1.285 -7.475 -5.592 1.00 0.00 C ATOM 296 NE ARG A 17 -1.742 -8.860 -5.657 1.00 0.00 N ATOM 297 CZ ARG A 17 -2.563 -9.326 -6.596 1.00 0.00 C ATOM 298 NH1 ARG A 17 -3.016 -8.522 -7.549 1.00 0.00 N ATOM 299 NH2 ARG A 17 -2.930 -10.599 -6.581 1.00 0.00 N ATOM 300 OXT ARG A 17 -3.693 -6.272 -0.905 1.00 0.00 O ATOM 0 H ARG A 17 -1.968 -4.499 -3.173 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.893 -6.446 -3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.422 -7.457 -2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.519 -8.526 -3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.053 -6.192 -4.393 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.489 -7.857 -4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.148 -6.810 -5.551 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.737 -7.231 -6.502 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.413 -9.508 -4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.736 -7.541 -7.565 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.645 -8.884 -8.266 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.584 -11.221 -5.851 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.559 -10.957 -7.300 1.00 0.00 H new TER 314 ARG A 17