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=-0.00651 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) 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 0.860 0.019 -0.010 1.00 44.11 N HETATM 2 CA PCA A 1 0.274 1.342 0.207 1.00 33.33 C HETATM 3 CB PCA A 1 -1.228 1.113 -0.019 1.00 71.43 C HETATM 4 CG PCA A 1 -1.357 -0.360 0.387 1.00 55.14 C HETATM 5 CD PCA A 1 -0.029 -0.932 -0.100 1.00 32.55 C HETATM 6 OE PCA A 1 0.218 -2.118 -0.037 1.00 73.45 O HETATM 7 C PCA A 1 0.577 1.713 1.635 1.00 73.31 C HETATM 8 O PCA A 1 0.551 0.942 2.594 1.00 14.22 O HETATM 0 H2 PCA A 1 0.678 -0.285 -0.988 1.00 44.11 H new HETATM 0 HA PCA A 1 0.645 2.139 -0.437 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.843 1.767 0.598 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.521 1.284 -1.055 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.484 -0.478 1.463 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -2.210 -0.843 -0.090 1.00 55.14 H new ATOM 15 N CYS A 2 0.901 2.997 1.748 1.00 34.35 N ATOM 16 CA CYS A 2 1.253 3.587 3.034 1.00 1.14 C ATOM 17 C CYS A 2 0.153 4.525 3.522 1.00 60.13 C ATOM 18 O CYS A 2 -0.363 5.343 2.760 1.00 12.51 O ATOM 19 CB CYS A 2 2.576 4.347 2.925 1.00 61.14 C ATOM 20 SG CYS A 2 3.996 3.307 2.454 1.00 52.14 S ATOM 0 H CYS A 2 0.927 3.649 0.964 1.00 34.35 H new ATOM 0 HA CYS A 2 1.364 2.779 3.758 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.465 5.145 2.191 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.789 4.822 3.882 1.00 61.14 H new ATOM 25 N ARG A 3 -0.200 4.401 4.797 1.00 52.34 N ATOM 26 CA ARG A 3 -1.239 5.236 5.387 1.00 73.24 C ATOM 27 C ARG A 3 -0.697 6.015 6.583 1.00 10.03 C ATOM 28 O ARG A 3 0.161 5.525 7.317 1.00 43.24 O ATOM 29 CB ARG A 3 -2.429 4.378 5.820 1.00 1.31 C ATOM 30 CG ARG A 3 -2.031 3.135 6.599 1.00 53.03 C ATOM 31 CD ARG A 3 -3.144 2.682 7.532 1.00 44.14 C ATOM 32 NE ARG A 3 -2.892 1.353 8.080 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.147 0.227 7.423 1.00 52.12 C ATOM 34 NH1 ARG A 3 -3.658 0.270 6.201 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -2.890 -0.946 7.989 1.00 23.32 N ATOM 0 H ARG A 3 0.218 3.730 5.441 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.570 5.948 4.631 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.098 4.982 6.433 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.991 4.078 4.936 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.788 2.331 5.904 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.130 3.340 7.178 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.246 3.397 8.348 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.091 2.678 6.992 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.499 1.285 9.019 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -3.856 1.169 5.763 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -3.853 -0.596 5.699 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.496 -0.983 8.929 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -3.086 -1.810 7.484 1.00 23.32 H new ATOM 49 N ARG A 4 -1.204 7.229 6.771 1.00 4.43 N ATOM 50 CA ARG A 4 -0.770 8.075 7.875 1.00 11.42 C ATOM 51 C ARG A 4 -1.681 7.899 9.086 1.00 42.31 C ATOM 52 O ARG A 4 -2.905 7.973 8.971 1.00 75.25 O ATOM 53 CB ARG A 4 -0.754 9.544 7.445 1.00 40.44 C ATOM 54 CG ARG A 4 0.276 10.383 8.183 1.00 14.52 C ATOM 55 CD ARG A 4 0.057 11.869 7.945 1.00 32.45 C ATOM 56 NE ARG A 4 0.413 12.264 6.584 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.029 13.373 6.002 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.838 14.194 6.659 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.338 13.663 4.760 1.00 31.11 N ATOM 0 H ARG A 4 -1.916 7.648 6.173 1.00 4.43 H new ATOM 0 HA ARG A 4 0.240 7.774 8.154 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.555 9.598 6.375 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.743 9.972 7.608 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.221 10.172 9.251 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.277 10.104 7.854 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.988 12.116 8.132 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.652 12.442 8.656 1.00 32.45 H new ATOM 0 HE ARG A 4 1.035 11.655 6.052 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.122 13.974 7.614 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.176 15.045 6.209 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.960 13.034 4.252 1.00 31.11 H new ATOM 0 HH22 ARG A 4 -0.002 14.515 4.314 1.00 31.11 H new ATOM 73 N LEU A 5 -1.077 7.666 10.246 1.00 22.32 N ATOM 74 CA LEU A 5 -1.834 7.479 11.479 1.00 33.23 C ATOM 75 C LEU A 5 -1.599 8.637 12.444 1.00 72.14 C ATOM 76 O LEU A 5 -0.510 8.785 12.999 1.00 11.43 O ATOM 77 CB LEU A 5 -1.443 6.158 12.144 1.00 41.04 C ATOM 78 CG LEU A 5 -1.523 4.912 11.261 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.201 3.664 12.069 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.900 4.797 10.625 1.00 63.04 C ATOM 0 H LEU A 5 -0.065 7.602 10.359 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.894 7.452 11.226 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.423 6.250 12.516 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.086 6.006 13.011 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.784 5.006 10.465 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.263 2.787 11.424 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.193 3.744 12.477 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.916 3.565 12.886 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.939 3.905 10.000 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.657 4.726 11.406 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.092 5.678 10.012 1.00 63.04 H new ATOM 92 N CYS A 6 -2.628 9.454 12.640 1.00 74.14 N ATOM 93 CA CYS A 6 -2.536 10.598 13.538 1.00 74.53 C ATOM 94 C CYS A 6 -3.157 10.276 14.895 1.00 73.45 C ATOM 95 O CYS A 6 -4.284 9.786 14.972 1.00 1.44 O ATOM 96 CB CYS A 6 -3.230 11.815 12.922 1.00 44.15 C ATOM 97 SG CYS A 6 -2.515 12.356 11.337 1.00 30.40 S ATOM 0 H CYS A 6 -3.536 9.345 12.188 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.481 10.827 13.686 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.284 11.581 12.772 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.185 12.643 13.630 1.00 44.15 H new ATOM 102 N TYR A 7 -2.415 10.555 15.960 1.00 23.41 N ATOM 103 CA TYR A 7 -2.891 10.294 17.313 1.00 24.13 C ATOM 104 C TYR A 7 -2.201 11.209 18.320 1.00 11.14 C ATOM 105 O TYR A 7 -0.978 11.342 18.319 1.00 61.52 O ATOM 106 CB TYR A 7 -2.649 8.831 17.687 1.00 63.54 C ATOM 107 CG TYR A 7 -3.148 8.468 19.068 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.414 7.625 19.895 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.352 8.970 19.546 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.868 7.291 21.157 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.812 8.642 20.808 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.067 7.802 21.609 1.00 2.21 C ATOM 113 OH TYR A 7 -4.519 7.473 22.865 1.00 53.23 O ATOM 0 H TYR A 7 -1.481 10.962 15.913 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.962 10.497 17.340 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.139 8.191 16.953 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.581 8.622 17.629 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.474 7.225 19.546 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.939 9.627 18.921 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.287 6.633 21.786 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.750 9.042 21.165 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.377 7.916 23.030 1.00 53.23 H new ATOM 123 N LYS A 8 -2.996 11.838 19.179 1.00 41.53 N ATOM 124 CA LYS A 8 -2.466 12.740 20.194 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 -0.636 14.231 19.762 1.00 3.23 O ATOM 127 CB LYS A 8 -1.445 12.010 21.071 1.00 13.03 C ATOM 128 CG LYS A 8 -1.915 10.645 21.542 1.00 4.42 C ATOM 129 CD LYS A 8 -1.362 10.309 22.918 1.00 55.04 C ATOM 130 CE LYS A 8 -2.345 9.476 23.724 1.00 12.35 C ATOM 131 NZ LYS A 8 -2.194 9.703 25.189 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.011 11.739 19.192 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.296 13.076 20.815 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.516 11.893 20.512 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.218 12.627 21.940 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.004 10.625 21.572 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.601 9.884 20.827 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -0.424 9.765 22.811 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -1.137 11.230 23.456 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -3.363 9.722 23.421 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -2.193 8.420 23.503 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.882 9.117 25.704 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.230 9.445 25.483 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -2.364 10.706 25.404 1.00 34.54 H new ATOM 145 N GLN A 9 -2.599 14.697 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 15.595 17.353 1.00 1.21 C ATOM 148 O GLN A 9 0.082 16.448 17.263 1.00 11.21 O ATOM 149 CB GLN A 9 -1.880 17.017 19.105 1.00 42.33 C ATOM 150 CG GLN A 9 -3.011 17.163 20.110 1.00 4.11 C ATOM 151 CD GLN A 9 -3.159 18.582 20.620 1.00 52.13 C ATOM 152 OE1 GLN A 9 -3.627 19.466 19.903 1.00 42.25 O ATOM 153 NE2 GLN A 9 -2.760 18.808 21.867 1.00 70.13 N ATOM 0 H GLN A 9 -3.580 14.487 18.582 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.849 16.207 17.367 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.949 16.834 19.642 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.759 17.958 18.568 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.946 16.848 19.647 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.832 16.495 20.953 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -2.378 18.045 22.426 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -2.836 19.744 22.265 1.00 70.13 H new ATOM 162 N ARG A 10 -0.689 14.380 16.826 1.00 53.34 N ATOM 163 CA ARG A 10 0.504 13.971 16.094 1.00 21.05 C ATOM 164 C ARG A 10 0.129 13.244 14.806 1.00 24.53 C ATOM 165 O ARG A 10 -0.991 12.751 14.662 1.00 72.10 O ATOM 166 CB ARG A 10 1.378 13.068 16.966 1.00 1.15 C ATOM 167 CG ARG A 10 1.794 13.708 18.280 1.00 61.15 C ATOM 168 CD ARG A 10 3.300 13.639 18.482 1.00 71.54 C ATOM 169 NE ARG A 10 3.664 13.635 19.896 1.00 44.34 N ATOM 170 CZ ARG A 10 3.719 14.732 20.643 1.00 53.30 C ATOM 171 NH1 ARG A 10 3.434 15.913 20.114 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 4.058 14.648 21.923 1.00 3.33 N ATOM 0 H ARG A 10 -1.410 13.662 16.892 1.00 53.34 H new ATOM 0 HA ARG A 10 1.066 14.868 15.834 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.836 12.146 17.176 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.272 12.792 16.407 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.471 14.749 18.297 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.292 13.205 19.106 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.689 12.739 18.005 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.771 14.489 17.989 1.00 71.54 H new ATOM 0 HE ARG A 10 3.888 12.741 20.334 1.00 44.34 H new ATOM 0 HH11 ARG A 10 3.172 15.981 19.131 1.00 40.00 H new ATOM 0 HH12 ARG A 10 3.477 16.754 20.690 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.277 13.741 22.334 1.00 3.33 H new ATOM 0 HH22 ARG A 10 4.100 15.491 22.496 1.00 3.33 H new ATOM 186 N CYS A 11 1.071 13.182 13.872 1.00 24.11 N ATOM 187 CA CYS A 11 0.841 12.517 12.596 1.00 74.44 C ATOM 188 C CYS A 11 2.115 11.837 12.099 1.00 73.45 C ATOM 189 O CYS A 11 3.178 12.455 12.038 1.00 10.15 O ATOM 190 CB CYS A 11 0.348 13.523 11.554 1.00 45.33 C ATOM 191 SG CYS A 11 -1.390 14.023 11.769 1.00 15.22 S ATOM 0 H CYS A 11 2.002 13.585 13.975 1.00 24.11 H new ATOM 0 HA CYS A 11 0.077 11.754 12.745 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.978 14.411 11.595 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.471 13.091 10.561 1.00 45.33 H new ATOM 196 N VAL A 12 1.998 10.562 11.744 1.00 3.14 N ATOM 197 CA VAL A 12 3.139 9.798 11.251 1.00 1.24 C ATOM 198 C VAL A 12 2.743 8.921 10.068 1.00 2.14 C ATOM 199 O VAL A 12 1.592 8.500 9.950 1.00 74.23 O ATOM 200 CB VAL A 12 3.738 8.909 12.357 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.620 9.732 13.284 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.634 8.212 13.137 1.00 10.21 C ATOM 0 H VAL A 12 1.125 10.036 11.788 1.00 3.14 H new ATOM 0 HA VAL A 12 3.889 10.520 10.929 1.00 1.24 H new ATOM 0 HB VAL A 12 4.358 8.144 11.889 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.034 9.087 14.059 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.432 10.179 12.711 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.026 10.520 13.747 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.076 7.588 13.914 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.986 8.958 13.596 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.048 7.589 12.461 1.00 10.21 H new ATOM 212 N THR A 13 3.705 8.649 9.193 1.00 51.45 N ATOM 213 CA THR A 13 3.459 7.823 8.018 1.00 5.21 C ATOM 214 C THR A 13 3.765 6.357 8.303 1.00 34.22 C ATOM 215 O THR A 13 4.815 6.027 8.854 1.00 63.31 O ATOM 216 CB THR A 13 4.303 8.288 6.817 1.00 54.02 C ATOM 217 OG1 THR A 13 3.970 9.639 6.478 1.00 12.43 O ATOM 218 CG2 THR A 13 4.073 7.387 5.613 1.00 53.31 C ATOM 0 H THR A 13 4.663 8.989 9.276 1.00 51.45 H new ATOM 0 HA THR A 13 2.402 7.930 7.772 1.00 5.21 H new ATOM 0 HB THR A 13 5.355 8.233 7.097 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.512 9.928 5.714 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.680 7.735 4.777 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.354 6.364 5.865 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.020 7.415 5.333 1.00 53.31 H new ATOM 226 N TYR A 14 2.841 5.480 7.922 1.00 40.31 N ATOM 227 CA TYR A 14 3.012 4.048 8.138 1.00 64.33 C ATOM 228 C TYR A 14 2.931 3.285 6.820 1.00 32.53 C ATOM 229 O TYR A 14 2.233 3.696 5.893 1.00 41.03 O ATOM 230 CB TYR A 14 1.951 3.528 9.108 1.00 72.52 C ATOM 231 CG TYR A 14 2.395 3.532 10.553 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.683 4.725 11.207 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.528 2.346 11.265 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.091 4.734 12.527 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.933 2.347 12.585 1.00 52.02 C ATOM 236 CZ TYR A 14 3.214 3.544 13.212 1.00 62.14 C ATOM 237 OH TYR A 14 3.619 3.549 14.527 1.00 32.23 O ATOM 0 H TYR A 14 1.967 5.736 7.463 1.00 40.31 H new ATOM 0 HA TYR A 14 4.000 3.886 8.570 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.053 4.138 9.011 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.678 2.512 8.824 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.586 5.660 10.674 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.311 1.407 10.777 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.313 5.669 13.020 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.029 1.416 13.124 1.00 52.02 H new ATOM 0 HH TYR A 14 3.653 2.629 14.862 1.00 32.23 H new ATOM 247 N CYS A 15 3.651 2.171 6.744 1.00 61.20 N ATOM 248 CA CYS A 15 3.662 1.347 5.541 1.00 31.52 C ATOM 249 C CYS A 15 3.549 -0.133 5.893 1.00 31.34 C ATOM 250 O CYS A 15 4.088 -0.585 6.904 1.00 2.31 O ATOM 251 CB CYS A 15 4.942 1.596 4.740 1.00 42.25 C ATOM 252 SG CYS A 15 5.159 3.322 4.202 1.00 63.15 S ATOM 0 H CYS A 15 4.235 1.818 7.502 1.00 61.20 H new ATOM 0 HA CYS A 15 2.800 1.624 4.933 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.800 1.305 5.347 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.939 0.951 3.862 1.00 42.25 H new ATOM 257 N ARG A 16 2.844 -0.883 5.053 1.00 21.00 N ATOM 258 CA ARG A 16 2.659 -2.313 5.276 1.00 21.34 C ATOM 259 C ARG A 16 4.000 -3.009 5.483 1.00 31.24 C ATOM 260 O ARG A 16 4.110 -3.946 6.273 1.00 44.23 O ATOM 261 CB ARG A 16 1.922 -2.944 4.093 1.00 0.01 C ATOM 262 CG ARG A 16 2.466 -2.517 2.739 1.00 33.34 C ATOM 263 CD ARG A 16 2.190 -3.567 1.673 1.00 61.15 C ATOM 264 NE ARG A 16 2.773 -3.202 0.384 1.00 4.22 N ATOM 265 CZ ARG A 16 4.054 -3.376 0.081 1.00 51.31 C ATOM 266 NH1 ARG A 16 4.883 -3.906 0.970 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 4.509 -3.019 -1.113 1.00 60.23 N ATOM 0 H ARG A 16 2.391 -0.525 4.212 1.00 21.00 H new ATOM 0 HA ARG A 16 2.060 -2.440 6.178 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.984 -4.029 4.174 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.866 -2.680 4.151 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.013 -1.570 2.445 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.540 -2.346 2.814 1.00 33.34 H new ATOM 0 HD2 ARG A 16 2.594 -4.527 1.995 1.00 61.15 H new ATOM 0 HD3 ARG A 16 1.113 -3.696 1.561 1.00 61.15 H new ATOM 0 HE ARG A 16 2.162 -2.791 -0.322 1.00 4.22 H new ATOM 0 HH11 ARG A 16 4.537 -4.181 1.889 1.00 71.24 H new ATOM 0 HH12 ARG A 16 5.867 -4.039 0.735 1.00 71.24 H new ATOM 0 HH21 ARG A 16 3.875 -2.610 -1.799 1.00 60.23 H new ATOM 0 HH22 ARG A 16 5.493 -3.153 -1.345 1.00 60.23 H new ATOM 281 N GLY A 17 5.020 -2.543 4.768 1.00 63.25 N ATOM 282 CA GLY A 17 6.340 -3.133 4.886 1.00 42.35 C ATOM 283 C GLY A 17 7.302 -2.253 5.660 1.00 12.44 C ATOM 284 O GLY A 17 8.446 -2.061 5.249 1.00 52.12 O ATOM 0 H GLY A 17 4.955 -1.767 4.109 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.259 -4.101 5.381 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.742 -3.317 3.890 1.00 42.35 H new ATOM 288 N ARG A 18 6.835 -1.714 6.781 1.00 71.44 N ATOM 289 CA ARG A 18 7.660 -0.845 7.613 1.00 45.41 C ATOM 290 C ARG A 18 8.990 -1.516 7.948 1.00 13.24 C ATOM 291 O ARG A 18 10.057 -0.943 7.732 1.00 33.50 O ATOM 292 CB ARG A 18 6.920 -0.484 8.902 1.00 32.32 C ATOM 293 CG ARG A 18 7.277 0.891 9.444 1.00 34.21 C ATOM 294 CD ARG A 18 6.327 1.959 8.922 1.00 3.52 C ATOM 295 NE ARG A 18 6.835 3.306 9.160 1.00 24.41 N ATOM 296 CZ ARG A 18 6.799 3.906 10.345 1.00 3.14 C ATOM 297 NH1 ARG A 18 6.283 3.280 11.394 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 7.282 5.134 10.483 1.00 5.04 N ATOM 0 H ARG A 18 5.890 -1.863 7.135 1.00 71.44 H new ATOM 0 HA ARG A 18 7.863 0.067 7.052 1.00 45.41 H new ATOM 0 HB2 ARG A 18 5.846 -0.525 8.719 1.00 32.32 H new ATOM 0 HB3 ARG A 18 7.143 -1.234 9.661 1.00 32.32 H new ATOM 0 HG2 ARG A 18 7.244 0.874 10.533 1.00 34.21 H new ATOM 0 HG3 ARG A 18 8.299 1.141 9.160 1.00 34.21 H new ATOM 0 HD2 ARG A 18 6.171 1.814 7.853 1.00 3.52 H new ATOM 0 HD3 ARG A 18 5.356 1.847 9.404 1.00 3.52 H new ATOM 0 HE ARG A 18 7.240 3.815 8.374 1.00 24.41 H new ATOM 0 HH11 ARG A 18 5.912 2.335 11.293 1.00 52.31 H new ATOM 0 HH12 ARG A 18 6.257 3.743 12.302 1.00 52.31 H new ATOM 0 HH21 ARG A 18 7.681 5.618 9.679 1.00 5.04 H new ATOM 0 HH22 ARG A 18 7.254 5.594 11.393 1.00 5.04 H new HETATM 312 N NH2 A 19 8.916 -2.734 8.475 1.00 22.22 N TER 315 NH2 A 19