USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc=-0.00799 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.067) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.809 -0.052 0.057 1.00 44.11 N HETATM 2 CA PCA A 1 0.273 1.297 0.246 1.00 33.33 C HETATM 3 CB PCA A 1 -1.235 1.122 0.016 1.00 71.43 C HETATM 4 CG PCA A 1 -1.424 -0.337 0.448 1.00 55.14 C HETATM 5 CD PCA A 1 -0.115 -0.970 -0.021 1.00 32.55 C HETATM 6 OE PCA A 1 0.084 -2.162 0.064 1.00 73.45 O HETATM 7 C PCA A 1 0.585 1.682 1.669 1.00 73.31 C HETATM 8 O PCA A 1 0.571 0.918 2.634 1.00 14.22 O HETATM 0 H2 PCA A 1 0.619 -0.368 -0.916 1.00 44.11 H new HETATM 0 HA PCA A 1 0.677 2.067 -0.411 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.828 1.811 0.618 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.516 1.285 -1.025 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.561 -0.431 1.525 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -2.293 -0.795 -0.025 1.00 55.14 H new ATOM 15 N CYS A 2 0.900 2.969 1.770 1.00 34.35 N ATOM 16 CA CYS A 2 1.257 3.571 3.049 1.00 1.14 C ATOM 17 C CYS A 2 0.157 4.512 3.532 1.00 60.13 C ATOM 18 O CYS A 2 -0.356 5.329 2.768 1.00 12.51 O ATOM 19 CB CYS A 2 2.578 4.333 2.926 1.00 61.14 C ATOM 20 SG CYS A 2 3.987 3.300 2.412 1.00 52.14 S ATOM 0 H CYS A 2 0.915 3.615 0.981 1.00 34.35 H new ATOM 0 HA CYS A 2 1.374 2.771 3.780 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.453 5.142 2.206 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.810 4.794 3.886 1.00 61.14 H new ATOM 25 N ARG A 3 -0.200 4.391 4.807 1.00 52.34 N ATOM 26 CA ARG A 3 -1.238 5.229 5.393 1.00 73.24 C ATOM 27 C ARG A 3 -0.698 6.009 6.588 1.00 10.03 C ATOM 28 O ARG A 3 0.156 5.518 7.328 1.00 43.24 O ATOM 29 CB ARG A 3 -2.431 4.374 5.825 1.00 1.31 C ATOM 30 CG ARG A 3 -2.039 3.149 6.637 1.00 53.03 C ATOM 31 CD ARG A 3 -3.243 2.268 6.931 1.00 44.14 C ATOM 32 NE ARG A 3 -2.848 0.935 7.380 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.684 -0.095 7.443 1.00 52.12 C ATOM 34 NH1 ARG A 3 -4.953 0.052 7.088 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.250 -1.278 7.862 1.00 23.32 N ATOM 0 H ARG A 3 0.215 3.720 5.454 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.565 5.941 4.635 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.113 4.987 6.414 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.977 4.052 4.938 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.290 2.574 6.092 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.579 3.464 7.574 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.860 2.740 7.696 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.857 2.182 6.034 1.00 44.14 H new ATOM 0 HE ARG A 3 -1.878 0.788 7.660 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.290 0.959 6.765 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.592 -0.742 7.138 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.274 -1.396 8.136 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -3.892 -2.069 7.910 1.00 23.32 H new ATOM 49 N ARG A 4 -1.200 7.226 6.771 1.00 4.43 N ATOM 50 CA ARG A 4 -0.767 8.073 7.875 1.00 11.42 C ATOM 51 C ARG A 4 -1.680 7.898 9.085 1.00 42.31 C ATOM 52 O ARG A 4 -2.903 7.973 8.970 1.00 75.25 O ATOM 53 CB ARG A 4 -0.751 9.540 7.443 1.00 40.44 C ATOM 54 CG ARG A 4 0.279 10.382 8.180 1.00 14.52 C ATOM 55 CD ARG A 4 0.061 11.867 7.940 1.00 32.45 C ATOM 56 NE ARG A 4 0.421 12.261 6.580 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.023 13.366 5.993 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.839 14.184 6.643 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.350 13.656 4.753 1.00 31.11 N ATOM 0 H ARG A 4 -1.907 7.647 6.169 1.00 4.43 H new ATOM 0 HA ARG A 4 0.242 7.773 8.157 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.552 9.592 6.373 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.740 9.968 7.604 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.224 10.173 9.248 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.280 10.103 7.852 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.985 12.114 8.124 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.654 12.440 8.652 1.00 32.45 H new ATOM 0 HE ARG A 4 1.048 11.654 6.052 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.127 13.965 7.597 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.178 15.032 6.190 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.978 13.030 4.250 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.008 14.505 4.303 1.00 31.11 H new ATOM 73 N LEU A 5 -1.075 7.664 10.245 1.00 22.32 N ATOM 74 CA LEU A 5 -1.833 7.478 11.478 1.00 33.23 C ATOM 75 C LEU A 5 -1.599 8.635 12.443 1.00 72.14 C ATOM 76 O LEU A 5 -0.510 8.784 12.998 1.00 11.43 O ATOM 77 CB LEU A 5 -1.443 6.157 12.145 1.00 41.04 C ATOM 78 CG LEU A 5 -1.518 4.912 11.262 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.138 3.671 12.055 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.912 4.761 10.668 1.00 63.04 C ATOM 0 H LEU A 5 -0.063 7.599 10.357 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.892 7.452 11.222 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.424 6.250 12.522 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.090 6.005 13.009 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.807 5.028 10.444 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.197 2.795 11.410 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.120 3.777 12.431 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.824 3.551 12.894 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.946 3.869 10.042 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.642 4.668 11.472 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.147 5.637 10.064 1.00 63.04 H new ATOM 92 N CYS A 6 -2.626 9.454 12.637 1.00 74.14 N ATOM 93 CA CYS A 6 -2.535 10.599 13.536 1.00 74.53 C ATOM 94 C CYS A 6 -3.156 10.277 14.892 1.00 73.45 C ATOM 95 O CYS A 6 -4.283 9.788 14.969 1.00 1.44 O ATOM 96 CB CYS A 6 -3.228 11.814 12.919 1.00 44.15 C ATOM 97 SG CYS A 6 -2.517 12.350 11.329 1.00 30.40 S ATOM 0 H CYS A 6 -3.533 9.346 12.183 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.480 10.829 13.686 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.283 11.582 12.773 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.179 12.644 13.624 1.00 44.15 H new ATOM 102 N TYR A 7 -2.415 10.557 15.957 1.00 23.41 N ATOM 103 CA TYR A 7 -2.891 10.296 17.310 1.00 24.13 C ATOM 104 C TYR A 7 -2.201 11.211 18.317 1.00 11.14 C ATOM 105 O TYR A 7 -0.978 11.347 18.315 1.00 61.52 O ATOM 106 CB TYR A 7 -2.649 8.833 17.686 1.00 63.54 C ATOM 107 CG TYR A 7 -3.149 8.471 19.066 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.415 7.633 19.895 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.357 8.970 19.543 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.868 7.299 21.157 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.817 8.643 20.803 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.069 7.807 21.606 1.00 2.21 C ATOM 113 OH TYR A 7 -4.523 7.479 22.863 1.00 53.23 O ATOM 0 H TYR A 7 -1.481 10.965 15.910 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.962 10.499 17.335 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.138 8.192 16.952 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.581 8.624 17.630 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.473 7.235 19.547 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.945 9.625 18.917 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.285 6.644 21.788 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.757 9.039 21.158 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.383 7.920 23.026 1.00 53.23 H new ATOM 123 N LYS A 8 -2.995 11.838 19.178 1.00 41.53 N ATOM 124 CA LYS A 8 -2.464 12.739 20.193 1.00 63.51 C ATOM 125 C LYS A 8 -1.817 13.962 19.551 1.00 70.33 C ATOM 126 O LYS A 8 -0.635 14.232 19.762 1.00 3.23 O ATOM 127 CB LYS A 8 -1.442 12.011 21.069 1.00 13.03 C ATOM 128 CG LYS A 8 -1.913 10.646 21.545 1.00 4.42 C ATOM 129 CD LYS A 8 -1.377 10.323 22.929 1.00 55.04 C ATOM 130 CE LYS A 8 -2.366 9.490 23.730 1.00 12.35 C ATOM 131 NZ LYS A 8 -2.216 9.707 25.195 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.010 11.738 19.193 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.295 13.072 20.815 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.515 11.891 20.508 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.213 12.630 21.936 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.003 10.621 21.561 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.587 9.881 20.840 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -0.435 9.783 22.838 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -1.164 11.249 23.463 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -3.382 9.743 23.428 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -2.219 8.434 23.502 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.908 9.122 25.705 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.254 9.442 25.489 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -2.381 10.710 25.416 1.00 34.54 H new ATOM 145 N GLN A 9 -2.599 14.698 18.767 1.00 54.14 N ATOM 146 CA GLN A 9 -2.101 15.891 18.094 1.00 51.01 C ATOM 147 C GLN A 9 -0.801 15.596 17.353 1.00 1.21 C ATOM 148 O GLN A 9 0.079 16.451 17.262 1.00 11.21 O ATOM 149 CB GLN A 9 -1.881 17.018 19.107 1.00 42.33 C ATOM 150 CG GLN A 9 -3.012 17.162 20.111 1.00 4.11 C ATOM 151 CD GLN A 9 -4.379 17.167 19.456 1.00 52.13 C ATOM 152 OE1 GLN A 9 -5.305 16.499 19.919 1.00 42.25 O ATOM 153 NE2 GLN A 9 -4.513 17.921 18.371 1.00 70.13 N ATOM 0 H GLN A 9 -3.580 14.488 18.583 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.848 16.206 17.366 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.950 16.836 19.644 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.760 17.959 18.571 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -2.961 16.344 20.829 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.879 18.087 20.672 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.719 18.458 18.022 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -5.410 17.963 17.887 1.00 70.13 H new ATOM 162 N ARG A 10 -0.690 14.381 16.826 1.00 53.34 N ATOM 163 CA ARG A 10 0.503 13.973 16.094 1.00 21.05 C ATOM 164 C ARG A 10 0.128 13.244 14.808 1.00 24.53 C ATOM 165 O ARG A 10 -0.990 12.748 14.665 1.00 72.10 O ATOM 166 CB ARG A 10 1.380 13.073 16.967 1.00 1.15 C ATOM 167 CG ARG A 10 1.796 13.715 18.280 1.00 61.15 C ATOM 168 CD ARG A 10 3.309 13.756 18.426 1.00 71.54 C ATOM 169 NE ARG A 10 3.723 13.869 19.821 1.00 44.34 N ATOM 170 CZ ARG A 10 4.968 13.671 20.238 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.918 13.352 19.369 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.266 13.792 21.526 1.00 3.33 N ATOM 0 H ARG A 10 -1.411 13.663 16.892 1.00 53.34 H new ATOM 0 HA ARG A 10 1.063 14.870 15.832 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.841 12.150 17.179 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.274 12.798 16.407 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.397 14.728 18.333 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.364 13.158 19.111 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.739 12.853 17.993 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.705 14.600 17.861 1.00 71.54 H new ATOM 0 HE ARG A 10 3.016 14.114 20.515 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.693 13.258 18.379 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.874 13.200 19.691 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.538 14.037 22.197 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.223 13.640 21.845 1.00 3.33 H new ATOM 186 N CYS A 11 1.071 13.181 13.874 1.00 24.11 N ATOM 187 CA CYS A 11 0.840 12.513 12.598 1.00 74.44 C ATOM 188 C CYS A 11 2.114 11.834 12.101 1.00 73.45 C ATOM 189 O CYS A 11 3.178 12.452 12.042 1.00 10.15 O ATOM 190 CB CYS A 11 0.346 13.518 11.555 1.00 45.33 C ATOM 191 SG CYS A 11 -1.396 14.007 11.763 1.00 15.22 S ATOM 0 H CYS A 11 2.002 13.584 13.976 1.00 24.11 H new ATOM 0 HA CYS A 11 0.077 11.750 12.749 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.971 14.410 11.601 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.476 13.088 10.562 1.00 45.33 H new ATOM 196 N VAL A 12 1.997 10.559 11.747 1.00 3.14 N ATOM 197 CA VAL A 12 3.138 9.795 11.254 1.00 1.24 C ATOM 198 C VAL A 12 2.744 8.920 10.070 1.00 2.14 C ATOM 199 O VAL A 12 1.593 8.500 9.950 1.00 74.23 O ATOM 200 CB VAL A 12 3.737 8.905 12.360 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.618 9.726 13.288 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.631 8.208 13.138 1.00 10.21 C ATOM 0 H VAL A 12 1.124 10.033 11.792 1.00 3.14 H new ATOM 0 HA VAL A 12 3.888 10.518 10.933 1.00 1.24 H new ATOM 0 HB VAL A 12 4.358 8.141 11.892 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.032 9.080 14.062 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.431 10.174 12.716 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.024 10.513 13.752 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.071 7.583 13.915 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.982 8.955 13.596 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.046 7.586 12.461 1.00 10.21 H new ATOM 212 N THR A 13 3.708 8.650 9.195 1.00 51.45 N ATOM 213 CA THR A 13 3.461 7.825 8.018 1.00 5.21 C ATOM 214 C THR A 13 3.764 6.358 8.301 1.00 34.22 C ATOM 215 O THR A 13 4.813 6.026 8.854 1.00 63.31 O ATOM 216 CB THR A 13 4.308 8.289 6.819 1.00 54.02 C ATOM 217 OG1 THR A 13 3.981 9.643 6.482 1.00 12.43 O ATOM 218 CG2 THR A 13 4.079 7.391 5.613 1.00 53.31 C ATOM 0 H THR A 13 4.666 8.990 9.279 1.00 51.45 H new ATOM 0 HA THR A 13 2.405 7.935 7.772 1.00 5.21 H new ATOM 0 HB THR A 13 5.359 8.229 7.101 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.525 9.931 5.720 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.688 7.739 4.779 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.358 6.367 5.863 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.027 7.422 5.331 1.00 53.31 H new ATOM 226 N TYR A 14 2.840 5.483 7.919 1.00 40.31 N ATOM 227 CA TYR A 14 3.008 4.051 8.134 1.00 64.33 C ATOM 228 C TYR A 14 2.907 3.287 6.817 1.00 32.53 C ATOM 229 O TYR A 14 2.249 3.732 5.877 1.00 41.03 O ATOM 230 CB TYR A 14 1.957 3.536 9.118 1.00 72.52 C ATOM 231 CG TYR A 14 2.421 3.538 10.557 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.628 4.731 11.239 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.652 2.347 11.234 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.054 4.737 12.553 1.00 11.30 C ATOM 235 CE2 TYR A 14 3.076 2.344 12.549 1.00 52.02 C ATOM 236 CZ TYR A 14 3.276 3.541 13.205 1.00 62.14 C ATOM 237 OH TYR A 14 3.698 3.544 14.514 1.00 32.23 O ATOM 0 H TYR A 14 1.967 5.741 7.459 1.00 40.31 H new ATOM 0 HA TYR A 14 4.000 3.886 8.553 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.061 4.150 9.033 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.675 2.521 8.837 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.453 5.669 10.733 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.498 1.408 10.724 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.213 5.673 13.068 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.250 1.409 13.061 1.00 52.02 H new ATOM 0 HH TYR A 14 3.806 2.621 14.825 1.00 32.23 H new ATOM 247 N CYS A 15 3.562 2.133 6.759 1.00 61.20 N ATOM 248 CA CYS A 15 3.547 1.305 5.559 1.00 31.52 C ATOM 249 C CYS A 15 3.359 -0.167 5.917 1.00 31.34 C ATOM 250 O CYS A 15 3.761 -0.612 6.992 1.00 2.31 O ATOM 251 CB CYS A 15 4.846 1.488 4.772 1.00 42.25 C ATOM 252 SG CYS A 15 5.121 3.186 4.175 1.00 63.15 S ATOM 0 H CYS A 15 4.110 1.750 7.529 1.00 61.20 H new ATOM 0 HA CYS A 15 2.707 1.621 4.940 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.685 1.196 5.404 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.839 0.811 3.918 1.00 42.25 H new ATOM 257 N ARG A 16 2.744 -0.917 5.007 1.00 21.00 N ATOM 258 CA ARG A 16 2.502 -2.337 5.226 1.00 21.34 C ATOM 259 C ARG A 16 3.790 -3.055 5.624 1.00 31.24 C ATOM 260 O ARG A 16 3.773 -3.976 6.437 1.00 44.23 O ATOM 261 CB ARG A 16 1.917 -2.977 3.965 1.00 0.01 C ATOM 262 CG ARG A 16 2.644 -2.585 2.690 1.00 33.34 C ATOM 263 CD ARG A 16 2.507 -3.654 1.618 1.00 61.15 C ATOM 264 NE ARG A 16 2.773 -3.129 0.282 1.00 4.22 N ATOM 265 CZ ARG A 16 3.995 -2.945 -0.205 1.00 51.31 C ATOM 266 NH1 ARG A 16 5.057 -3.243 0.529 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 4.157 -2.461 -1.431 1.00 60.23 N ATOM 0 H ARG A 16 2.405 -0.564 4.112 1.00 21.00 H new ATOM 0 HA ARG A 16 1.785 -2.436 6.041 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.946 -4.061 4.071 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.868 -2.694 3.877 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.244 -1.642 2.318 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.699 -2.420 2.908 1.00 33.34 H new ATOM 0 HD2 ARG A 16 3.197 -4.470 1.830 1.00 61.15 H new ATOM 0 HD3 ARG A 16 1.501 -4.071 1.649 1.00 61.15 H new ATOM 0 HE ARG A 16 1.977 -2.891 -0.310 1.00 4.22 H new ATOM 0 HH11 ARG A 16 4.938 -3.615 1.471 1.00 71.24 H new ATOM 0 HH12 ARG A 16 5.994 -3.100 0.152 1.00 71.24 H new ATOM 0 HH21 ARG A 16 3.342 -2.230 -2.000 1.00 60.23 H new ATOM 0 HH22 ARG A 16 5.096 -2.320 -1.804 1.00 60.23 H new ATOM 281 N GLY A 17 4.904 -2.623 5.040 1.00 63.25 N ATOM 282 CA GLY A 17 6.184 -3.235 5.345 1.00 42.35 C ATOM 283 C GLY A 17 6.464 -3.284 6.834 1.00 12.44 C ATOM 284 O GLY A 17 6.623 -4.361 7.408 1.00 52.12 O ATOM 0 H GLY A 17 4.943 -1.862 4.362 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.204 -4.247 4.941 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.977 -2.677 4.848 1.00 42.35 H new ATOM 288 N ARG A 18 6.525 -2.114 7.461 1.00 71.44 N ATOM 289 CA ARG A 18 6.791 -2.027 8.893 1.00 45.41 C ATOM 290 C ARG A 18 5.572 -2.468 9.699 1.00 13.24 C ATOM 291 O ARG A 18 5.705 -3.106 10.743 1.00 33.50 O ATOM 292 CB ARG A 18 7.179 -0.598 9.275 1.00 32.32 C ATOM 293 CG ARG A 18 6.107 0.431 8.956 1.00 34.21 C ATOM 294 CD ARG A 18 6.682 1.837 8.902 1.00 3.52 C ATOM 295 NE ARG A 18 7.382 2.095 7.647 1.00 24.41 N ATOM 296 CZ ARG A 18 8.094 3.192 7.414 1.00 3.14 C ATOM 297 NH1 ARG A 18 8.200 4.128 8.347 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 8.702 3.353 6.246 1.00 5.04 N ATOM 0 H ARG A 18 6.394 -1.213 7.001 1.00 71.44 H new ATOM 0 HA ARG A 18 7.620 -2.695 9.125 1.00 45.41 H new ATOM 0 HB2 ARG A 18 7.398 -0.563 10.342 1.00 32.32 H new ATOM 0 HB3 ARG A 18 8.097 -0.328 8.753 1.00 32.32 H new ATOM 0 HG2 ARG A 18 5.643 0.190 8.000 1.00 34.21 H new ATOM 0 HG3 ARG A 18 5.322 0.387 9.711 1.00 34.21 H new ATOM 0 HD2 ARG A 18 5.878 2.562 9.024 1.00 3.52 H new ATOM 0 HD3 ARG A 18 7.369 1.980 9.736 1.00 3.52 H new ATOM 0 HE ARG A 18 7.321 1.394 6.908 1.00 24.41 H new ATOM 0 HH11 ARG A 18 7.734 4.007 9.246 1.00 52.31 H new ATOM 0 HH12 ARG A 18 8.747 4.969 8.165 1.00 52.31 H new ATOM 0 HH21 ARG A 18 8.623 2.634 5.527 1.00 5.04 H new ATOM 0 HH22 ARG A 18 9.249 4.195 6.067 1.00 5.04 H new HETATM 312 N NH2 A 19 4.387 -2.122 9.208 1.00 22.22 N TER 315 NH2 A 19