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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc=-0.00497 X(o=-0.005,f=-0.15) 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 0.832 -0.045 0.048 1.00 44.11 N HETATM 2 CA PCA A 1 0.254 1.284 0.251 1.00 33.33 C HETATM 3 CB PCA A 1 -1.250 1.061 0.030 1.00 71.43 C HETATM 4 CG PCA A 1 -1.386 -0.407 0.452 1.00 55.14 C HETATM 5 CD PCA A 1 -0.061 -0.991 -0.032 1.00 32.55 C HETATM 6 OE PCA A 1 0.179 -2.177 0.045 1.00 73.45 O HETATM 7 C PCA A 1 0.561 1.669 1.676 1.00 73.31 C HETATM 8 O PCA A 1 0.535 0.907 2.642 1.00 14.22 O HETATM 0 H2 PCA A 1 0.647 -0.359 -0.926 1.00 44.11 H new HETATM 0 HA PCA A 1 0.629 2.071 -0.403 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.861 1.725 0.641 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.544 1.222 -1.007 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.511 -0.513 1.530 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -2.243 -0.890 -0.018 1.00 55.14 H new ATOM 15 N CYS A 2 0.890 2.953 1.776 1.00 34.35 N ATOM 16 CA CYS A 2 1.246 3.553 3.055 1.00 1.14 C ATOM 17 C CYS A 2 0.151 4.502 3.535 1.00 60.13 C ATOM 18 O CYS A 2 -0.357 5.318 2.766 1.00 12.51 O ATOM 19 CB CYS A 2 2.572 4.307 2.938 1.00 61.14 C ATOM 20 SG CYS A 2 3.987 3.254 2.481 1.00 52.14 S ATOM 0 H CYS A 2 0.917 3.597 0.986 1.00 34.35 H new ATOM 0 HA CYS A 2 1.354 2.751 3.785 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.465 5.096 2.194 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.787 4.793 3.890 1.00 61.14 H new ATOM 25 N ARG A 3 -0.207 4.388 4.810 1.00 52.34 N ATOM 26 CA ARG A 3 -1.241 5.235 5.392 1.00 73.24 C ATOM 27 C ARG A 3 -0.702 6.006 6.592 1.00 10.03 C ATOM 28 O ARG A 3 0.135 5.501 7.342 1.00 43.24 O ATOM 29 CB ARG A 3 -2.445 4.389 5.813 1.00 1.31 C ATOM 30 CG ARG A 3 -2.068 3.149 6.609 1.00 53.03 C ATOM 31 CD ARG A 3 -3.269 2.572 7.343 1.00 44.14 C ATOM 32 NE ARG A 3 -2.871 1.719 8.458 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.727 1.207 9.335 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.024 1.460 9.223 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.288 0.440 10.324 1.00 23.32 N ATOM 0 H ARG A 3 0.204 3.717 5.459 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.556 5.953 4.635 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.119 5.003 6.410 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.995 4.086 4.922 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.654 2.396 5.938 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.287 3.400 7.327 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.892 3.386 7.714 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.878 1.996 6.646 1.00 44.14 H new ATOM 0 HE ARG A 3 -1.880 1.504 8.570 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.365 2.048 8.463 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.680 1.066 9.897 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.291 0.242 10.412 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -3.947 0.048 10.996 1.00 23.32 H new ATOM 49 N ARG A 4 -1.186 7.230 6.769 1.00 4.43 N ATOM 50 CA ARG A 4 -0.751 8.071 7.877 1.00 11.42 C ATOM 51 C ARG A 4 -1.669 7.898 9.085 1.00 42.31 C ATOM 52 O ARG A 4 -2.892 7.972 8.964 1.00 75.25 O ATOM 53 CB ARG A 4 -0.724 9.540 7.452 1.00 40.44 C ATOM 54 CG ARG A 4 0.315 10.369 8.188 1.00 14.52 C ATOM 55 CD ARG A 4 0.120 11.857 7.938 1.00 32.45 C ATOM 56 NE ARG A 4 0.621 12.262 6.627 1.00 33.32 N ATOM 57 CZ ARG A 4 0.309 13.414 6.045 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.499 14.272 6.655 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.805 13.712 4.851 1.00 31.11 N ATOM 0 H ARG A 4 -1.880 7.662 6.159 1.00 4.43 H new ATOM 0 HA ARG A 4 0.256 7.763 8.159 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.529 9.596 6.381 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.709 9.976 7.619 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.252 10.167 9.257 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.313 10.073 7.866 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.940 12.101 8.012 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.633 12.425 8.714 1.00 32.45 H new ATOM 0 HE ARG A 4 1.245 11.625 6.131 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -0.882 14.047 7.573 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -0.737 15.156 6.206 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.427 13.056 4.379 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.564 14.597 4.405 1.00 31.11 H new ATOM 73 N LEU A 5 -1.070 7.667 10.247 1.00 22.32 N ATOM 74 CA LEU A 5 -1.833 7.482 11.477 1.00 33.23 C ATOM 75 C LEU A 5 -1.597 8.638 12.444 1.00 72.14 C ATOM 76 O LEU A 5 -0.511 8.781 13.004 1.00 11.43 O ATOM 77 CB LEU A 5 -1.450 6.159 12.145 1.00 41.04 C ATOM 78 CG LEU A 5 -1.536 4.913 11.262 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.187 3.668 12.062 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.925 4.786 10.653 1.00 63.04 C ATOM 0 H LEU A 5 -0.059 7.603 10.364 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.891 7.459 11.218 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.430 6.246 12.519 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.095 6.012 13.011 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.814 5.014 10.452 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.253 2.791 11.418 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.172 3.757 12.450 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.885 3.562 12.893 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.968 3.894 10.028 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.665 4.707 11.449 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.138 5.666 10.045 1.00 63.04 H new ATOM 92 N CYS A 6 -2.623 9.460 12.635 1.00 74.14 N ATOM 93 CA CYS A 6 -2.530 10.604 13.534 1.00 74.53 C ATOM 94 C CYS A 6 -3.162 10.285 14.887 1.00 73.45 C ATOM 95 O CYS A 6 -4.294 9.807 14.957 1.00 1.44 O ATOM 96 CB CYS A 6 -3.215 11.824 12.915 1.00 44.15 C ATOM 97 SG CYS A 6 -2.492 12.357 11.330 1.00 30.40 S ATOM 0 H CYS A 6 -3.529 9.355 12.179 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.474 10.828 13.688 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.270 11.597 12.763 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.166 12.653 13.622 1.00 44.15 H new ATOM 102 N TYR A 7 -2.422 10.553 15.956 1.00 23.41 N ATOM 103 CA TYR A 7 -2.908 10.293 17.306 1.00 24.13 C ATOM 104 C TYR A 7 -2.212 11.198 18.319 1.00 11.14 C ATOM 105 O TYR A 7 -0.987 11.321 18.322 1.00 61.52 O ATOM 106 CB TYR A 7 -2.683 8.827 17.678 1.00 63.54 C ATOM 107 CG TYR A 7 -3.175 8.471 19.063 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.444 7.620 19.884 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.372 8.983 19.549 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.891 7.291 21.149 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.825 8.662 20.814 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.081 7.815 21.610 1.00 2.21 C ATOM 113 OH TYR A 7 -4.529 7.491 22.870 1.00 53.23 O ATOM 0 H TYR A 7 -1.483 10.950 15.915 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.977 10.507 17.327 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.188 8.194 16.948 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.618 8.603 17.611 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.511 7.209 19.527 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.958 9.643 18.927 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.312 6.627 21.774 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.756 9.071 21.178 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.381 7.944 23.041 1.00 53.23 H new ATOM 123 N LYS A 8 -3.003 11.830 19.179 1.00 41.53 N ATOM 124 CA LYS A 8 -2.467 12.724 20.199 1.00 63.51 C ATOM 125 C LYS A 8 -1.808 13.943 19.563 1.00 70.33 C ATOM 126 O LYS A 8 -0.625 14.202 19.778 1.00 3.23 O ATOM 127 CB LYS A 8 -1.453 11.981 21.073 1.00 13.03 C ATOM 128 CG LYS A 8 -1.927 10.610 21.524 1.00 4.42 C ATOM 129 CD LYS A 8 -1.432 10.281 22.923 1.00 55.04 C ATOM 130 CE LYS A 8 0.032 9.870 22.913 1.00 12.35 C ATOM 131 NZ LYS A 8 0.693 10.142 24.220 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.019 11.740 19.190 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.295 13.064 20.821 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.521 11.870 20.519 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.231 12.586 21.952 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.016 10.576 21.505 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.573 9.853 20.824 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.563 11.148 23.570 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -2.034 9.476 23.343 1.00 55.04 H new ATOM 0 HE2 LYS A 8 0.110 8.808 22.681 1.00 12.35 H new ATOM 0 HE3 LYS A 8 0.555 10.408 22.122 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 1.690 9.848 24.173 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 0.642 11.159 24.430 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 0.210 9.609 24.971 1.00 34.54 H new ATOM 145 N GLN A 9 -2.583 14.688 18.782 1.00 54.14 N ATOM 146 CA GLN A 9 -2.074 15.881 18.115 1.00 51.01 C ATOM 147 C GLN A 9 -0.776 15.578 17.374 1.00 1.21 C ATOM 148 O GLN A 9 0.114 16.424 17.290 1.00 11.21 O ATOM 149 CB GLN A 9 -1.845 17.000 19.132 1.00 42.33 C ATOM 150 CG GLN A 9 -2.977 17.149 20.137 1.00 4.11 C ATOM 151 CD GLN A 9 -2.987 18.510 20.805 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.978 19.543 20.136 1.00 42.25 O ATOM 153 NE2 GLN A 9 -3.008 18.518 22.133 1.00 70.13 N ATOM 0 H GLN A 9 -3.565 14.487 18.595 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.818 16.206 17.388 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.916 16.807 19.669 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.716 17.943 18.600 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.930 16.989 19.632 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.886 16.375 20.899 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.015 17.638 22.648 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -3.017 19.404 22.638 1.00 70.13 H new ATOM 162 N ARG A 10 -0.675 14.366 16.839 1.00 53.34 N ATOM 163 CA ARG A 10 0.515 13.951 16.105 1.00 21.05 C ATOM 164 C ARG A 10 0.135 13.238 14.811 1.00 24.53 C ATOM 165 O ARG A 10 -0.988 12.756 14.662 1.00 72.10 O ATOM 166 CB ARG A 10 1.380 13.034 16.972 1.00 1.15 C ATOM 167 CG ARG A 10 1.801 13.661 18.291 1.00 61.15 C ATOM 168 CD ARG A 10 3.305 13.567 18.498 1.00 71.54 C ATOM 169 NE ARG A 10 4.045 14.308 17.481 1.00 44.34 N ATOM 170 CZ ARG A 10 5.371 14.385 17.447 1.00 53.30 C ATOM 171 NH1 ARG A 10 6.098 13.769 18.368 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.971 15.080 16.489 1.00 3.33 N ATOM 0 H ARG A 10 -1.403 13.654 16.900 1.00 53.34 H new ATOM 0 HA ARG A 10 1.086 14.844 15.852 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.830 12.115 17.176 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.272 12.754 16.412 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.494 14.707 18.312 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.288 13.162 19.113 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.560 13.953 19.485 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.609 12.520 18.477 1.00 71.54 H new ATOM 0 HE ARG A 10 3.515 14.793 16.757 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.640 13.234 19.106 1.00 40.00 H new ATOM 0 HH12 ARG A 10 7.116 13.830 18.339 1.00 40.00 H new ATOM 0 HH21 ARG A 10 5.414 15.555 15.779 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.989 15.139 16.463 1.00 3.33 H new ATOM 186 N CYS A 11 1.079 13.173 13.878 1.00 24.11 N ATOM 187 CA CYS A 11 0.846 12.519 12.597 1.00 74.44 C ATOM 188 C CYS A 11 2.117 11.845 12.090 1.00 73.45 C ATOM 189 O CYS A 11 3.175 12.469 12.012 1.00 10.15 O ATOM 190 CB CYS A 11 0.347 13.534 11.566 1.00 45.33 C ATOM 191 SG CYS A 11 -1.375 14.067 11.820 1.00 15.22 S ATOM 0 H CYS A 11 2.014 13.566 13.986 1.00 24.11 H new ATOM 0 HA CYS A 11 0.084 11.753 12.742 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.995 14.410 11.592 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.438 13.099 10.571 1.00 45.33 H new ATOM 196 N VAL A 12 2.005 10.566 11.744 1.00 3.14 N ATOM 197 CA VAL A 12 3.144 9.807 11.243 1.00 1.24 C ATOM 198 C VAL A 12 2.741 8.921 10.069 1.00 2.14 C ATOM 199 O VAL A 12 1.595 8.481 9.974 1.00 74.23 O ATOM 200 CB VAL A 12 3.762 8.928 12.346 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.659 9.759 13.251 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.671 8.238 13.151 1.00 10.21 C ATOM 0 H VAL A 12 1.137 10.034 11.802 1.00 3.14 H new ATOM 0 HA VAL A 12 3.885 10.533 10.909 1.00 1.24 H new ATOM 0 HB VAL A 12 4.374 8.160 11.874 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.087 9.121 14.024 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.461 10.202 12.661 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.072 10.551 13.717 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.126 7.621 13.926 1.00 10.21 H new ATOM 0 HG22 VAL A 12 2.031 8.989 13.614 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.074 7.609 12.490 1.00 10.21 H new ATOM 212 N THR A 13 3.691 8.663 9.176 1.00 51.45 N ATOM 213 CA THR A 13 3.435 7.830 8.007 1.00 5.21 C ATOM 214 C THR A 13 3.752 6.367 8.295 1.00 34.22 C ATOM 215 O THR A 13 4.808 6.045 8.840 1.00 63.31 O ATOM 216 CB THR A 13 4.266 8.294 6.795 1.00 54.02 C ATOM 217 OG1 THR A 13 3.928 9.643 6.457 1.00 12.43 O ATOM 218 CG2 THR A 13 4.023 7.389 5.596 1.00 53.31 C ATOM 0 H THR A 13 4.645 9.019 9.240 1.00 51.45 H new ATOM 0 HA THR A 13 2.375 7.930 7.773 1.00 5.21 H new ATOM 0 HB THR A 13 5.321 8.241 7.063 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.462 9.931 5.687 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.620 7.735 4.752 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.308 6.367 5.847 1.00 53.31 H new ATOM 0 HG23 THR A 13 2.967 7.415 5.329 1.00 53.31 H new ATOM 226 N TYR A 14 2.829 5.484 7.927 1.00 40.31 N ATOM 227 CA TYR A 14 3.009 4.055 8.148 1.00 64.33 C ATOM 228 C TYR A 14 2.933 3.287 6.831 1.00 32.53 C ATOM 229 O TYR A 14 2.258 3.706 5.892 1.00 41.03 O ATOM 230 CB TYR A 14 1.950 3.530 9.119 1.00 72.52 C ATOM 231 CG TYR A 14 2.400 3.527 10.562 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.661 4.717 11.231 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.565 2.335 11.257 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.074 4.719 12.549 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.976 2.329 12.576 1.00 52.02 C ATOM 236 CZ TYR A 14 3.229 3.523 13.218 1.00 62.14 C ATOM 237 OH TYR A 14 3.640 3.521 14.531 1.00 32.23 O ATOM 0 H TYR A 14 1.950 5.734 7.475 1.00 40.31 H new ATOM 0 HA TYR A 14 3.997 3.902 8.581 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.052 4.141 9.029 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.676 2.515 8.831 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.539 5.656 10.712 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.369 1.398 10.758 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.275 5.653 13.053 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.099 1.394 13.102 1.00 52.02 H new ATOM 0 HH TYR A 14 3.698 2.598 14.854 1.00 32.23 H new ATOM 247 N CYS A 15 3.631 2.158 6.772 1.00 61.20 N ATOM 248 CA CYS A 15 3.645 1.329 5.573 1.00 31.52 C ATOM 249 C CYS A 15 3.526 -0.150 5.932 1.00 31.34 C ATOM 250 O CYS A 15 4.068 -0.600 6.941 1.00 2.31 O ATOM 251 CB CYS A 15 4.929 1.568 4.777 1.00 42.25 C ATOM 252 SG CYS A 15 5.152 3.291 4.228 1.00 63.15 S ATOM 0 H CYS A 15 4.195 1.796 7.541 1.00 61.20 H new ATOM 0 HA CYS A 15 2.787 1.607 4.960 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.783 1.280 5.390 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.929 0.916 3.903 1.00 42.25 H new ATOM 257 N ARG A 16 2.811 -0.900 5.099 1.00 21.00 N ATOM 258 CA ARG A 16 2.619 -2.326 5.329 1.00 21.34 C ATOM 259 C ARG A 16 3.958 -3.027 5.546 1.00 31.24 C ATOM 260 O ARG A 16 4.059 -3.960 6.342 1.00 44.23 O ATOM 261 CB ARG A 16 1.885 -2.961 4.146 1.00 0.01 C ATOM 262 CG ARG A 16 2.433 -2.539 2.792 1.00 33.34 C ATOM 263 CD ARG A 16 2.246 -3.632 1.752 1.00 61.15 C ATOM 264 NE ARG A 16 2.970 -4.852 2.101 1.00 4.22 N ATOM 265 CZ ARG A 16 2.927 -5.965 1.379 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.198 -6.013 0.273 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.614 -7.033 1.763 1.00 60.23 N ATOM 0 H ARG A 16 2.355 -0.543 4.259 1.00 21.00 H new ATOM 0 HA ARG A 16 2.016 -2.445 6.229 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.946 -4.046 4.231 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.829 -2.696 4.200 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.930 -1.630 2.461 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.493 -2.301 2.885 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.184 -3.857 1.650 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.590 -3.272 0.782 1.00 61.15 H new ATOM 0 HE ARG A 16 3.540 -4.848 2.947 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.669 -5.194 -0.025 1.00 71.24 H new ATOM 0 HH12 ARG A 16 2.166 -6.869 -0.280 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.176 -6.999 2.614 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.580 -7.888 1.208 1.00 60.23 H new ATOM 281 N GLY A 17 4.981 -2.570 4.832 1.00 63.25 N ATOM 282 CA GLY A 17 6.299 -3.165 4.960 1.00 42.35 C ATOM 283 C GLY A 17 6.781 -3.205 6.396 1.00 12.44 C ATOM 284 O GLY A 17 7.488 -4.130 6.796 1.00 52.12 O ATOM 0 H GLY A 17 4.921 -1.799 4.167 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.277 -4.178 4.559 1.00 42.35 H new ATOM 0 HA3 GLY A 17 7.010 -2.599 4.357 1.00 42.35 H new ATOM 288 N ARG A 18 6.398 -2.197 7.175 1.00 71.44 N ATOM 289 CA ARG A 18 6.797 -2.120 8.575 1.00 45.41 C ATOM 290 C ARG A 18 5.975 -3.080 9.429 1.00 13.24 C ATOM 291 O ARG A 18 5.194 -2.654 10.281 1.00 33.50 O ATOM 292 CB ARG A 18 6.635 -0.690 9.094 1.00 32.32 C ATOM 293 CG ARG A 18 7.684 0.274 8.563 1.00 34.21 C ATOM 294 CD ARG A 18 7.626 1.611 9.283 1.00 3.52 C ATOM 295 NE ARG A 18 8.083 2.710 8.436 1.00 24.41 N ATOM 296 CZ ARG A 18 8.482 3.886 8.908 1.00 3.14 C ATOM 297 NH1 ARG A 18 8.479 4.115 10.214 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 8.885 4.835 8.073 1.00 5.04 N ATOM 0 H ARG A 18 5.812 -1.424 6.860 1.00 71.44 H new ATOM 0 HA ARG A 18 7.846 -2.408 8.645 1.00 45.41 H new ATOM 0 HB2 ARG A 18 5.646 -0.323 8.821 1.00 32.32 H new ATOM 0 HB3 ARG A 18 6.682 -0.700 10.183 1.00 32.32 H new ATOM 0 HG2 ARG A 18 8.675 -0.163 8.683 1.00 34.21 H new ATOM 0 HG3 ARG A 18 7.531 0.428 7.495 1.00 34.21 H new ATOM 0 HD2 ARG A 18 6.603 1.804 9.607 1.00 3.52 H new ATOM 0 HD3 ARG A 18 8.242 1.566 10.181 1.00 3.52 H new ATOM 0 HE ARG A 18 8.096 2.566 7.426 1.00 24.41 H new ATOM 0 HH11 ARG A 18 8.170 3.387 10.859 1.00 52.31 H new ATOM 0 HH12 ARG A 18 8.786 5.019 10.574 1.00 52.31 H new ATOM 0 HH21 ARG A 18 8.889 4.662 7.068 1.00 5.04 H new ATOM 0 HH22 ARG A 18 9.191 5.738 8.436 1.00 5.04 H new HETATM 312 N NH2 A 19 6.154 -4.375 9.194 1.00 22.22 N TER 315 NH2 A 19