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 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 1.005 0.084 -0.048 1.00 44.11 N HETATM 2 CA PCA A 1 0.268 1.321 0.221 1.00 33.33 C HETATM 3 CB PCA A 1 -1.201 0.914 0.036 1.00 71.43 C HETATM 4 CG PCA A 1 -1.135 -0.572 0.407 1.00 55.14 C HETATM 5 CD PCA A 1 0.237 -0.967 -0.134 1.00 32.55 C HETATM 6 OE PCA A 1 0.628 -2.114 -0.109 1.00 73.45 O HETATM 7 C PCA A 1 0.573 1.696 1.648 1.00 73.31 C HETATM 8 O PCA A 1 0.547 0.927 2.609 1.00 14.22 O HETATM 0 H2 PCA A 1 0.828 -0.220 -1.027 1.00 44.11 H new HETATM 0 HA PCA A 1 0.516 2.171 -0.414 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.871 1.474 0.689 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.548 1.070 -0.985 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.211 -0.729 1.483 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -1.938 -1.145 -0.056 1.00 55.14 H new ATOM 15 N CYS A 2 0.897 2.979 1.758 1.00 34.35 N ATOM 16 CA CYS A 2 1.250 3.572 3.043 1.00 1.14 C ATOM 17 C CYS A 2 0.151 4.514 3.527 1.00 60.13 C ATOM 18 O CYS A 2 -0.364 5.330 2.762 1.00 12.51 O ATOM 19 CB CYS A 2 2.574 4.331 2.932 1.00 61.14 C ATOM 20 SG CYS A 2 3.990 3.287 2.458 1.00 52.14 S ATOM 0 H CYS A 2 0.923 3.629 0.973 1.00 34.35 H new ATOM 0 HA CYS A 2 1.360 2.766 3.769 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.463 5.129 2.198 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.790 4.806 3.889 1.00 61.14 H new ATOM 25 N ARG A 3 -0.203 4.395 4.802 1.00 52.34 N ATOM 26 CA ARG A 3 -1.241 5.234 5.389 1.00 73.24 C ATOM 27 C ARG A 3 -0.699 6.013 6.584 1.00 10.03 C ATOM 28 O ARG A 3 0.158 5.524 7.319 1.00 43.24 O ATOM 29 CB ARG A 3 -2.433 4.379 5.822 1.00 1.31 C ATOM 30 CG ARG A 3 -2.071 3.287 6.815 1.00 53.03 C ATOM 31 CD ARG A 3 -3.286 2.455 7.195 1.00 44.14 C ATOM 32 NE ARG A 3 -2.977 1.481 8.239 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.890 0.708 8.816 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.163 0.795 8.453 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.533 -0.153 9.759 1.00 23.32 N ATOM 0 H ARG A 3 0.214 3.725 5.449 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.569 5.946 4.632 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.191 5.025 6.266 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.881 3.922 4.940 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.306 2.641 6.384 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.641 3.736 7.711 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -4.084 3.114 7.538 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.660 1.935 6.313 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.007 1.390 8.541 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.443 1.457 7.729 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.862 0.200 8.898 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.556 -0.223 10.043 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.236 -0.746 10.201 1.00 23.32 H new ATOM 49 N ARG A 4 -1.205 7.228 6.770 1.00 4.43 N ATOM 50 CA ARG A 4 -0.771 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 -2.906 7.975 8.972 1.00 75.25 O ATOM 53 CB ARG A 4 -0.754 9.543 7.443 1.00 40.44 C ATOM 54 CG ARG A 4 0.280 10.382 8.176 1.00 14.52 C ATOM 55 CD ARG A 4 0.065 11.868 7.933 1.00 32.45 C ATOM 56 NE ARG A 4 0.443 12.261 6.578 1.00 33.32 N ATOM 57 CZ ARG A 4 0.013 13.370 5.988 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.805 14.193 6.631 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.400 13.658 4.752 1.00 31.11 N ATOM 0 H ARG A 4 -1.915 7.648 6.170 1.00 4.43 H new ATOM 0 HA ARG A 4 0.238 7.774 8.156 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.559 9.595 6.372 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.742 9.973 7.608 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.226 10.175 9.245 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.280 10.099 7.846 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.983 12.115 8.103 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.649 12.441 8.653 1.00 32.45 H new ATOM 0 HE ARG A 4 1.072 11.650 6.056 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.105 13.975 7.581 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.134 15.044 6.175 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.028 13.027 4.254 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.069 14.510 4.300 1.00 31.11 H new ATOM 73 N LEU A 5 -1.077 7.664 10.245 1.00 22.32 N ATOM 74 CA LEU A 5 -1.834 7.476 11.478 1.00 33.23 C ATOM 75 C LEU A 5 -1.599 8.635 12.442 1.00 72.14 C ATOM 76 O LEU A 5 -0.510 8.784 12.997 1.00 11.43 O ATOM 77 CB LEU A 5 -1.442 6.156 12.144 1.00 41.04 C ATOM 78 CG LEU A 5 -1.516 4.911 11.262 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.142 3.670 12.056 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.907 4.764 10.662 1.00 63.04 C ATOM 0 H LEU A 5 -0.065 7.599 10.357 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.894 7.447 11.225 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.423 6.250 12.520 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.088 6.003 13.009 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.801 5.024 10.447 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.201 2.794 11.410 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.126 3.774 12.436 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.831 3.552 12.892 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.941 3.872 10.037 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.641 4.674 11.463 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.136 5.641 10.056 1.00 63.04 H new ATOM 92 N CYS A 6 -2.628 9.452 12.638 1.00 74.14 N ATOM 93 CA CYS A 6 -2.536 10.598 13.536 1.00 74.53 C ATOM 94 C CYS A 6 -3.157 10.276 14.892 1.00 73.45 C ATOM 95 O CYS A 6 -4.285 9.787 14.970 1.00 1.44 O ATOM 96 CB CYS A 6 -3.232 11.813 12.920 1.00 44.15 C ATOM 97 SG CYS A 6 -2.519 12.351 11.332 1.00 30.40 S ATOM 0 H CYS A 6 -3.536 9.342 12.187 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.481 10.829 13.684 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.286 11.578 12.772 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.186 12.642 13.626 1.00 44.15 H new ATOM 102 N TYR A 7 -2.414 10.555 15.957 1.00 23.41 N ATOM 103 CA TYR A 7 -2.890 10.294 17.311 1.00 24.13 C ATOM 104 C TYR A 7 -2.200 11.209 18.318 1.00 11.14 C ATOM 105 O TYR A 7 -0.976 11.345 18.314 1.00 61.52 O ATOM 106 CB TYR A 7 -2.649 8.831 17.686 1.00 63.54 C ATOM 107 CG TYR A 7 -3.116 8.477 19.080 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.363 7.641 19.895 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.311 8.978 19.581 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.786 7.315 21.169 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.742 8.659 20.854 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.976 7.826 21.644 1.00 2.21 C ATOM 113 OH TYR A 7 -4.402 7.505 22.912 1.00 53.23 O ATOM 0 H TYR A 7 -1.480 10.962 15.909 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.961 10.497 17.337 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.161 8.192 16.967 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.584 8.614 17.603 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.431 7.239 19.526 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.914 9.628 18.964 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.188 6.664 21.790 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.673 9.059 21.229 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.257 7.948 23.092 1.00 53.23 H new ATOM 123 N LYS A 8 -2.994 11.836 19.179 1.00 41.53 N ATOM 124 CA LYS A 8 -2.463 12.738 20.194 1.00 63.51 C ATOM 125 C LYS A 8 -1.819 13.962 19.551 1.00 70.33 C ATOM 126 O LYS A 8 -0.637 14.233 19.760 1.00 3.23 O ATOM 127 CB LYS A 8 -1.438 12.009 21.067 1.00 13.03 C ATOM 128 CG LYS A 8 -1.901 10.638 21.532 1.00 4.42 C ATOM 129 CD LYS A 8 -1.440 10.346 22.950 1.00 55.04 C ATOM 130 CE LYS A 8 -0.061 9.705 22.967 1.00 12.35 C ATOM 131 NZ LYS A 8 0.464 9.553 24.352 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.009 11.736 19.194 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.292 13.071 20.818 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.509 11.899 20.507 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.214 12.623 21.939 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.989 10.584 21.484 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.514 9.874 20.858 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.419 11.272 23.525 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -2.156 9.684 23.437 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -0.109 8.727 22.488 1.00 12.35 H new ATOM 0 HE3 LYS A 8 0.629 10.313 22.382 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 1.406 9.112 24.320 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 0.535 10.488 24.801 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -0.181 8.952 24.904 1.00 34.54 H new ATOM 145 N GLN A 9 -2.604 14.696 18.769 1.00 54.14 N ATOM 146 CA GLN A 9 -2.108 15.891 18.096 1.00 51.01 C ATOM 147 C GLN A 9 -0.807 15.599 17.355 1.00 1.21 C ATOM 148 O GLN A 9 0.073 16.455 17.266 1.00 11.21 O ATOM 149 CB GLN A 9 -1.891 17.017 19.107 1.00 42.33 C ATOM 150 CG GLN A 9 -3.022 17.159 20.114 1.00 4.11 C ATOM 151 CD GLN A 9 -2.777 18.270 21.115 1.00 52.13 C ATOM 152 OE1 GLN A 9 -3.256 19.391 20.945 1.00 42.25 O ATOM 153 NE2 GLN A 9 -2.028 17.964 22.168 1.00 70.13 N ATOM 0 H GLN A 9 -3.585 14.485 18.586 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.856 16.204 17.368 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.959 16.838 19.643 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.774 17.958 18.570 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.954 17.353 19.583 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -3.149 16.217 20.647 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -1.651 17.022 22.269 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -1.830 18.671 22.876 1.00 70.13 H new ATOM 162 N ARG A 10 -0.693 14.385 16.826 1.00 53.34 N ATOM 163 CA ARG A 10 0.501 13.981 16.095 1.00 21.05 C ATOM 164 C ARG A 10 0.129 13.246 14.810 1.00 24.53 C ATOM 165 O ARG A 10 -0.988 12.744 14.670 1.00 72.10 O ATOM 166 CB ARG A 10 1.382 13.087 16.969 1.00 1.15 C ATOM 167 CG ARG A 10 1.801 13.736 18.277 1.00 61.15 C ATOM 168 CD ARG A 10 3.314 13.796 18.410 1.00 71.54 C ATOM 169 NE ARG A 10 3.736 13.919 19.804 1.00 44.34 N ATOM 170 CZ ARG A 10 4.991 13.755 20.208 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.942 13.466 19.331 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.297 13.884 21.494 1.00 3.33 N ATOM 0 H ARG A 10 -1.413 13.665 16.890 1.00 53.34 H new ATOM 0 HA ARG A 10 1.057 14.881 15.831 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.845 12.164 17.187 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.275 12.811 16.408 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.390 14.744 18.332 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.383 13.175 19.113 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.752 12.897 17.976 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.695 14.643 17.840 1.00 71.54 H new ATOM 0 HE ARG A 10 3.029 14.143 20.504 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.711 13.369 18.342 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.904 13.341 19.645 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.568 14.109 22.172 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.261 13.758 21.804 1.00 3.33 H new ATOM 186 N CYS A 11 1.070 13.186 13.874 1.00 24.11 N ATOM 187 CA CYS A 11 0.842 12.514 12.601 1.00 74.44 C ATOM 188 C CYS A 11 2.117 11.835 12.108 1.00 73.45 C ATOM 189 O CYS A 11 3.183 12.448 12.067 1.00 10.15 O ATOM 190 CB CYS A 11 0.346 13.514 11.554 1.00 45.33 C ATOM 191 SG CYS A 11 -1.399 13.995 11.753 1.00 15.22 S ATOM 0 H CYS A 11 1.999 13.595 13.974 1.00 24.11 H new ATOM 0 HA CYS A 11 0.080 11.750 12.754 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.966 14.409 11.600 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.482 13.083 10.562 1.00 45.33 H new ATOM 196 N VAL A 12 1.996 10.565 11.735 1.00 3.14 N ATOM 197 CA VAL A 12 3.138 9.802 11.243 1.00 1.24 C ATOM 198 C VAL A 12 2.744 8.923 10.062 1.00 2.14 C ATOM 199 O VAL A 12 1.593 8.499 9.944 1.00 74.23 O ATOM 200 CB VAL A 12 3.739 8.915 12.351 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.620 9.740 13.275 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.636 8.219 13.133 1.00 10.21 C ATOM 0 H VAL A 12 1.120 10.043 11.764 1.00 3.14 H new ATOM 0 HA VAL A 12 3.887 10.525 10.920 1.00 1.24 H new ATOM 0 HB VAL A 12 4.359 8.150 11.884 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.036 9.097 14.051 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.432 10.187 12.701 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.025 10.528 13.737 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.078 7.597 13.911 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.987 8.966 13.591 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.050 7.594 12.459 1.00 10.21 H new ATOM 212 N THR A 13 3.707 8.650 9.186 1.00 51.45 N ATOM 213 CA THR A 13 3.461 7.823 8.012 1.00 5.21 C ATOM 214 C THR A 13 3.765 6.357 8.300 1.00 34.22 C ATOM 215 O THR A 13 4.814 6.028 8.853 1.00 63.31 O ATOM 216 CB THR A 13 4.307 8.285 6.811 1.00 54.02 C ATOM 217 OG1 THR A 13 3.978 9.636 6.471 1.00 12.43 O ATOM 218 CG2 THR A 13 4.077 7.383 5.608 1.00 53.31 C ATOM 0 H THR A 13 4.665 8.990 9.268 1.00 51.45 H new ATOM 0 HA THR A 13 2.405 7.931 7.765 1.00 5.21 H new ATOM 0 HB THR A 13 5.359 8.228 7.092 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.521 9.923 5.708 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.685 7.729 4.772 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.357 6.360 5.861 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.024 7.412 5.327 1.00 53.31 H new ATOM 226 N TYR A 14 2.840 5.480 7.922 1.00 40.31 N ATOM 227 CA TYR A 14 3.010 4.049 8.141 1.00 64.33 C ATOM 228 C TYR A 14 2.924 3.282 6.825 1.00 32.53 C ATOM 229 O TYR A 14 2.244 3.705 5.890 1.00 41.03 O ATOM 230 CB TYR A 14 1.950 3.532 9.115 1.00 72.52 C ATOM 231 CG TYR A 14 2.396 3.548 10.560 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.679 4.746 11.206 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.535 2.368 11.278 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.088 4.766 12.525 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.941 2.379 12.599 1.00 52.02 C ATOM 236 CZ TYR A 14 3.216 3.580 13.218 1.00 62.14 C ATOM 237 OH TYR A 14 3.622 3.595 14.533 1.00 32.23 O ATOM 0 H TYR A 14 1.966 5.736 7.463 1.00 40.31 H new ATOM 0 HA TYR A 14 3.999 3.888 8.570 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.050 4.138 9.015 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.680 2.513 8.838 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.577 5.677 10.667 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.322 1.425 10.796 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.306 5.705 13.011 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.042 1.452 13.144 1.00 52.02 H new ATOM 0 HH TYR A 14 3.660 2.677 14.874 1.00 32.23 H new ATOM 247 N CYS A 15 3.619 2.151 6.760 1.00 61.20 N ATOM 248 CA CYS A 15 3.623 1.323 5.560 1.00 31.52 C ATOM 249 C CYS A 15 3.490 -0.154 5.918 1.00 31.34 C ATOM 250 O CYS A 15 3.981 -0.599 6.956 1.00 2.31 O ATOM 251 CB CYS A 15 4.908 1.552 4.761 1.00 42.25 C ATOM 252 SG CYS A 15 5.141 3.271 4.205 1.00 63.15 S ATOM 0 H CYS A 15 4.187 1.787 7.525 1.00 61.20 H new ATOM 0 HA CYS A 15 2.767 1.609 4.949 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.761 1.261 5.374 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.903 0.897 3.890 1.00 42.25 H new ATOM 257 N ARG A 16 2.822 -0.910 5.052 1.00 21.00 N ATOM 258 CA ARG A 16 2.624 -2.336 5.278 1.00 21.34 C ATOM 259 C ARG A 16 3.953 -3.035 5.542 1.00 31.24 C ATOM 260 O ARG A 16 4.028 -3.967 6.342 1.00 44.23 O ATOM 261 CB ARG A 16 1.933 -2.973 4.071 1.00 0.01 C ATOM 262 CG ARG A 16 2.531 -2.558 2.737 1.00 33.34 C ATOM 263 CD ARG A 16 2.387 -3.656 1.694 1.00 61.15 C ATOM 264 NE ARG A 16 3.354 -4.732 1.895 1.00 4.22 N ATOM 265 CZ ARG A 16 3.405 -5.824 1.139 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.549 -5.983 0.140 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 4.315 -6.758 1.384 1.00 60.23 N ATOM 0 H ARG A 16 2.409 -0.558 4.188 1.00 21.00 H new ATOM 0 HA ARG A 16 1.990 -2.454 6.157 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.988 -4.058 4.162 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.877 -2.705 4.085 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.039 -1.652 2.383 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.586 -2.317 2.869 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.377 -4.064 1.734 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.519 -3.231 0.699 1.00 61.15 H new ATOM 0 HE ARG A 16 4.026 -4.640 2.657 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.849 -5.266 -0.050 1.00 71.24 H new ATOM 0 HH12 ARG A 16 2.591 -6.822 -0.439 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.975 -6.638 2.152 1.00 60.23 H new ATOM 0 HH22 ARG A 16 4.354 -7.596 0.804 1.00 60.23 H new ATOM 281 N GLY A 17 5.002 -2.578 4.865 1.00 63.25 N ATOM 282 CA GLY A 17 6.316 -3.170 5.041 1.00 42.35 C ATOM 283 C GLY A 17 6.749 -3.198 6.493 1.00 12.44 C ATOM 284 O GLY A 17 7.381 -4.154 6.941 1.00 52.12 O ATOM 0 H GLY A 17 4.966 -1.808 4.197 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.309 -4.186 4.647 1.00 42.35 H new ATOM 0 HA3 GLY A 17 7.046 -2.608 4.458 1.00 42.35 H new ATOM 288 N ARG A 18 6.411 -2.144 7.229 1.00 71.44 N ATOM 289 CA ARG A 18 6.773 -2.050 8.639 1.00 45.41 C ATOM 290 C ARG A 18 5.808 -2.856 9.504 1.00 13.24 C ATOM 291 O ARG A 18 4.865 -2.309 10.074 1.00 33.50 O ATOM 292 CB ARG A 18 6.778 -0.588 9.090 1.00 32.32 C ATOM 293 CG ARG A 18 7.114 -0.405 10.560 1.00 34.21 C ATOM 294 CD ARG A 18 7.724 0.963 10.826 1.00 3.52 C ATOM 295 NE ARG A 18 9.041 1.104 10.210 1.00 24.41 N ATOM 296 CZ ARG A 18 10.144 0.552 10.701 1.00 3.14 C ATOM 297 NH1 ARG A 18 10.090 -0.176 11.809 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 11.306 0.726 10.084 1.00 5.04 N ATOM 0 H ARG A 18 5.888 -1.344 6.873 1.00 71.44 H new ATOM 0 HA ARG A 18 7.774 -2.464 8.759 1.00 45.41 H new ATOM 0 HB2 ARG A 18 7.500 -0.034 8.490 1.00 32.32 H new ATOM 0 HB3 ARG A 18 5.798 -0.153 8.893 1.00 32.32 H new ATOM 0 HG2 ARG A 18 6.211 -0.524 11.158 1.00 34.21 H new ATOM 0 HG3 ARG A 18 7.810 -1.182 10.875 1.00 34.21 H new ATOM 0 HD2 ARG A 18 7.059 1.737 10.442 1.00 3.52 H new ATOM 0 HD3 ARG A 18 7.808 1.120 11.901 1.00 3.52 H new ATOM 0 HE ARG A 18 9.117 1.657 9.356 1.00 24.41 H new ATOM 0 HH11 ARG A 18 9.199 -0.313 12.286 1.00 52.31 H new ATOM 0 HH12 ARG A 18 10.939 -0.599 12.183 1.00 52.31 H new ATOM 0 HH21 ARG A 18 11.352 1.284 9.232 1.00 5.04 H new ATOM 0 HH22 ARG A 18 12.153 0.301 10.462 1.00 5.04 H new HETATM 312 N NH2 A 19 6.051 -4.160 9.594 1.00 22.22 N TER 315 NH2 A 19