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=-0.44) 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 0.869 -0.015 0.024 1.00 44.11 N HETATM 2 CA PCA A 1 0.266 1.301 0.237 1.00 33.33 C HETATM 3 CB PCA A 1 -1.234 1.052 0.017 1.00 71.43 C HETATM 4 CG PCA A 1 -1.342 -0.420 0.429 1.00 55.14 C HETATM 5 CD PCA A 1 -0.007 -0.977 -0.060 1.00 32.55 C HETATM 6 OE PCA A 1 0.255 -2.159 0.007 1.00 73.45 O HETATM 7 C PCA A 1 0.570 1.682 1.664 1.00 73.31 C HETATM 8 O PCA A 1 0.538 0.918 2.628 1.00 14.22 O HETATM 0 H2 PCA A 1 0.687 -0.326 -0.952 1.00 44.11 H new HETATM 0 HA PCA A 1 0.624 2.100 -0.412 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.856 1.701 0.634 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.533 1.215 -1.019 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.464 -0.536 1.506 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -2.190 -0.916 -0.043 1.00 55.14 H new ATOM 15 N CYS A 2 0.900 2.965 1.768 1.00 34.35 N ATOM 16 CA CYS A 2 1.253 3.562 3.051 1.00 1.14 C ATOM 17 C CYS A 2 0.156 4.510 3.529 1.00 60.13 C ATOM 18 O CYS A 2 -0.352 5.326 2.761 1.00 12.51 O ATOM 19 CB CYS A 2 2.580 4.316 2.939 1.00 61.14 C ATOM 20 SG CYS A 2 3.994 3.266 2.471 1.00 52.14 S ATOM 0 H CYS A 2 0.930 3.611 0.979 1.00 34.35 H new ATOM 0 HA CYS A 2 1.360 2.759 3.780 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.472 5.112 2.202 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.796 4.794 3.895 1.00 61.14 H new ATOM 25 N ARG A 3 -0.202 4.394 4.804 1.00 52.34 N ATOM 26 CA ARG A 3 -1.238 5.239 5.385 1.00 73.24 C ATOM 27 C ARG A 3 -0.698 6.015 6.582 1.00 10.03 C ATOM 28 O ARG A 3 0.153 5.522 7.322 1.00 43.24 O ATOM 29 CB ARG A 3 -2.437 4.390 5.814 1.00 1.31 C ATOM 30 CG ARG A 3 -2.055 3.159 6.619 1.00 53.03 C ATOM 31 CD ARG A 3 -3.165 2.755 7.577 1.00 44.14 C ATOM 32 NE ARG A 3 -2.754 1.667 8.461 1.00 1.12 N ATOM 33 CZ ARG A 3 -2.750 0.388 8.100 1.00 52.12 C ATOM 34 NH1 ARG A 3 -3.132 0.040 6.879 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -2.363 -0.544 8.961 1.00 23.32 N ATOM 0 H ARG A 3 0.210 3.724 5.453 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.559 5.952 4.625 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.114 5.006 6.407 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.986 4.077 4.926 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.838 2.333 5.942 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.142 3.359 7.181 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.459 3.617 8.175 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.042 2.448 7.007 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.454 1.902 9.407 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -3.430 0.754 6.215 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -3.128 -0.942 6.604 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.068 -0.279 9.901 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -2.360 -1.525 8.683 1.00 23.32 H new ATOM 49 N ARG A 4 -1.198 7.234 6.766 1.00 4.43 N ATOM 50 CA ARG A 4 -0.764 8.079 7.871 1.00 11.42 C ATOM 51 C ARG A 4 -1.677 7.901 9.081 1.00 42.31 C ATOM 52 O ARG A 4 -2.901 7.975 8.966 1.00 75.25 O ATOM 53 CB ARG A 4 -0.749 9.548 7.442 1.00 40.44 C ATOM 54 CG ARG A 4 0.286 10.385 8.176 1.00 14.52 C ATOM 55 CD ARG A 4 0.075 11.871 7.931 1.00 32.45 C ATOM 56 NE ARG A 4 0.490 12.268 6.588 1.00 33.32 N ATOM 57 CZ ARG A 4 0.098 13.393 6.000 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.716 14.227 6.634 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.518 13.686 4.776 1.00 31.11 N ATOM 0 H ARG A 4 -1.904 7.657 6.163 1.00 4.43 H new ATOM 0 HA ARG A 4 0.246 7.779 8.151 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.555 9.603 6.371 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.737 9.977 7.610 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.230 10.180 9.245 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.286 10.099 7.848 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.978 12.116 8.073 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.637 12.444 8.668 1.00 32.45 H new ATOM 0 HE ARG A 4 1.115 11.648 6.073 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.042 14.005 7.575 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.016 15.090 6.181 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.143 13.047 4.285 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.216 14.550 4.326 1.00 31.11 H new ATOM 73 N LEU A 5 -1.072 7.668 10.241 1.00 22.32 N ATOM 74 CA LEU A 5 -1.829 7.479 11.474 1.00 33.23 C ATOM 75 C LEU A 5 -1.596 8.637 12.439 1.00 72.14 C ATOM 76 O LEU A 5 -0.508 8.787 12.994 1.00 11.43 O ATOM 77 CB LEU A 5 -1.437 6.159 12.140 1.00 41.04 C ATOM 78 CG LEU A 5 -1.537 4.910 11.263 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.186 3.666 12.065 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.933 4.786 10.668 1.00 63.04 C ATOM 0 H LEU A 5 -0.060 7.605 10.354 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.888 7.450 11.219 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.411 6.246 12.498 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.069 6.015 13.016 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.822 5.005 10.446 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.263 2.787 11.425 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.167 3.752 12.443 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.876 3.566 12.903 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.986 3.892 10.047 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.666 4.713 11.472 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.148 5.664 10.059 1.00 63.04 H new ATOM 92 N CYS A 6 -2.626 9.454 12.635 1.00 74.14 N ATOM 93 CA CYS A 6 -2.536 10.597 13.535 1.00 74.53 C ATOM 94 C CYS A 6 -3.155 10.273 14.891 1.00 73.45 C ATOM 95 O CYS A 6 -4.282 9.783 14.969 1.00 1.44 O ATOM 96 CB CYS A 6 -3.233 11.813 12.919 1.00 44.15 C ATOM 97 SG CYS A 6 -2.523 12.353 11.332 1.00 30.40 S ATOM 0 H CYS A 6 -3.533 9.345 12.182 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.481 10.828 13.685 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.287 11.578 12.772 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.187 12.641 13.626 1.00 44.15 H new ATOM 102 N TYR A 7 -2.411 10.551 15.956 1.00 23.41 N ATOM 103 CA TYR A 7 -2.886 10.287 17.309 1.00 24.13 C ATOM 104 C TYR A 7 -2.193 11.200 18.317 1.00 11.14 C ATOM 105 O TYR A 7 -0.970 11.338 18.311 1.00 61.52 O ATOM 106 CB TYR A 7 -2.644 8.824 17.681 1.00 63.54 C ATOM 107 CG TYR A 7 -3.115 8.466 19.072 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.365 7.628 19.888 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.312 8.966 19.571 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.793 7.297 21.159 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.746 8.643 20.842 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.984 7.808 21.632 1.00 2.21 C ATOM 113 OH TYR A 7 -4.414 7.482 22.898 1.00 53.23 O ATOM 0 H TYR A 7 -1.477 10.959 15.909 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.957 10.490 17.337 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.153 8.186 16.959 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.578 8.609 17.601 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.431 7.228 19.522 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.913 9.618 18.955 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.199 6.642 21.779 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.677 9.042 21.215 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.269 7.925 23.077 1.00 53.23 H new ATOM 123 N LYS A 8 -2.986 11.823 19.182 1.00 41.53 N ATOM 124 CA LYS A 8 -2.453 12.723 20.198 1.00 63.51 C ATOM 125 C LYS A 8 -1.810 13.949 19.557 1.00 70.33 C ATOM 126 O LYS A 8 -0.628 14.221 19.766 1.00 3.23 O ATOM 127 CB LYS A 8 -1.427 11.992 21.068 1.00 13.03 C ATOM 128 CG LYS A 8 -1.890 10.623 21.533 1.00 4.42 C ATOM 129 CD LYS A 8 -1.411 10.321 22.944 1.00 55.04 C ATOM 130 CE LYS A 8 -2.357 10.897 23.987 1.00 12.35 C ATOM 131 NZ LYS A 8 -1.677 11.107 25.295 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.001 11.721 19.200 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.281 13.055 20.824 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.500 11.881 20.506 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.200 12.605 21.940 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.978 10.575 21.499 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.516 9.860 20.850 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.331 9.242 23.080 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.413 10.735 23.088 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -2.758 11.845 23.630 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -3.203 10.223 24.121 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.354 11.500 25.979 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.316 10.198 25.649 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -0.885 11.770 25.172 1.00 34.54 H new ATOM 145 N GLN A 9 -2.597 14.684 18.778 1.00 54.14 N ATOM 146 CA GLN A 9 -2.103 15.881 18.107 1.00 51.01 C ATOM 147 C GLN A 9 -0.804 15.591 17.364 1.00 1.21 C ATOM 148 O GLN A 9 0.077 16.448 17.276 1.00 11.21 O ATOM 149 CB GLN A 9 -1.885 17.005 19.121 1.00 42.33 C ATOM 150 CG GLN A 9 -3.013 17.142 20.132 1.00 4.11 C ATOM 151 CD GLN A 9 -4.329 17.531 19.488 1.00 52.13 C ATOM 152 OE1 GLN A 9 -5.065 16.680 18.988 1.00 42.25 O ATOM 153 NE2 GLN A 9 -4.633 18.823 19.497 1.00 70.13 N ATOM 0 H GLN A 9 -3.578 14.472 18.596 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.852 16.196 17.381 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.951 16.826 19.654 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.771 17.948 18.586 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.137 16.198 20.662 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.741 17.892 20.875 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.994 19.494 19.922 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -5.506 19.144 19.079 1.00 70.13 H new ATOM 162 N ARG A 10 -0.690 14.380 16.831 1.00 53.34 N ATOM 163 CA ARG A 10 0.503 13.977 16.096 1.00 21.05 C ATOM 164 C ARG A 10 0.129 13.244 14.811 1.00 24.53 C ATOM 165 O ARG A 10 -0.987 12.744 14.671 1.00 72.10 O ATOM 166 CB ARG A 10 1.386 13.082 16.966 1.00 1.15 C ATOM 167 CG ARG A 10 1.805 13.728 18.277 1.00 61.15 C ATOM 168 CD ARG A 10 3.316 13.725 18.441 1.00 71.54 C ATOM 169 NE ARG A 10 3.715 13.857 19.839 1.00 44.34 N ATOM 170 CZ ARG A 10 4.964 13.708 20.265 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.932 13.423 19.405 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.249 13.846 21.554 1.00 3.33 N ATOM 0 H ARG A 10 -1.410 13.660 16.894 1.00 53.34 H new ATOM 0 HA ARG A 10 1.057 14.878 15.832 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.851 12.157 17.181 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.279 12.810 16.403 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.436 14.753 18.313 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.346 13.195 19.110 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.723 12.799 18.034 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.745 14.543 17.863 1.00 71.54 H new ATOM 0 HE ARG A 10 2.994 14.076 20.527 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.718 13.318 18.413 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.890 13.309 19.735 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.508 14.067 22.219 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.209 13.731 21.879 1.00 3.33 H new ATOM 186 N CYS A 11 1.068 13.188 13.873 1.00 24.11 N ATOM 187 CA CYS A 11 0.838 12.518 12.598 1.00 74.44 C ATOM 188 C CYS A 11 2.112 11.840 12.102 1.00 73.45 C ATOM 189 O CYS A 11 3.177 12.457 12.050 1.00 10.15 O ATOM 190 CB CYS A 11 0.341 13.520 11.554 1.00 45.33 C ATOM 191 SG CYS A 11 -1.406 13.997 11.754 1.00 15.22 S ATOM 0 H CYS A 11 1.996 13.599 13.972 1.00 24.11 H new ATOM 0 HA CYS A 11 0.076 11.753 12.750 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.959 14.416 11.603 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.478 13.092 10.561 1.00 45.33 H new ATOM 196 N VAL A 12 1.995 10.567 11.738 1.00 3.14 N ATOM 197 CA VAL A 12 3.135 9.804 11.245 1.00 1.24 C ATOM 198 C VAL A 12 2.739 8.924 10.065 1.00 2.14 C ATOM 199 O VAL A 12 1.589 8.500 9.951 1.00 74.23 O ATOM 200 CB VAL A 12 3.741 8.920 12.351 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.622 9.748 13.273 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.640 8.223 13.137 1.00 10.21 C ATOM 0 H VAL A 12 1.121 10.042 11.775 1.00 3.14 H new ATOM 0 HA VAL A 12 3.882 10.528 10.920 1.00 1.24 H new ATOM 0 HB VAL A 12 4.362 8.156 11.883 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.041 9.107 14.048 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.431 10.197 12.697 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.026 10.535 13.736 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.085 7.602 13.915 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.992 8.970 13.596 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.053 7.597 12.465 1.00 10.21 H new ATOM 212 N THR A 13 3.700 8.651 9.188 1.00 51.45 N ATOM 213 CA THR A 13 3.452 7.821 8.016 1.00 5.21 C ATOM 214 C THR A 13 3.758 6.356 8.305 1.00 34.22 C ATOM 215 O THR A 13 4.809 6.028 8.855 1.00 63.31 O ATOM 216 CB THR A 13 4.297 8.282 6.812 1.00 54.02 C ATOM 217 OG1 THR A 13 3.964 9.631 6.469 1.00 12.43 O ATOM 218 CG2 THR A 13 4.066 7.376 5.612 1.00 53.31 C ATOM 0 H THR A 13 4.658 8.993 9.267 1.00 51.45 H new ATOM 0 HA THR A 13 2.395 7.927 7.771 1.00 5.21 H new ATOM 0 HB THR A 13 5.349 8.228 7.091 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.506 9.917 5.704 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.672 7.720 4.774 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.347 6.354 5.868 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.013 7.403 5.333 1.00 53.31 H new ATOM 226 N TYR A 14 2.833 5.479 7.931 1.00 40.31 N ATOM 227 CA TYR A 14 3.003 4.048 8.152 1.00 64.33 C ATOM 228 C TYR A 14 2.923 3.280 6.836 1.00 32.53 C ATOM 229 O TYR A 14 2.245 3.700 5.898 1.00 41.03 O ATOM 230 CB TYR A 14 1.940 3.530 9.123 1.00 72.52 C ATOM 231 CG TYR A 14 2.382 3.544 10.568 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.697 4.736 11.207 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.483 2.364 11.295 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.102 4.754 12.528 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.887 2.372 12.616 1.00 52.02 C ATOM 236 CZ TYR A 14 3.194 3.570 13.228 1.00 62.14 C ATOM 237 OH TYR A 14 3.597 3.582 14.544 1.00 32.23 O ATOM 0 H TYR A 14 1.958 5.734 7.473 1.00 40.31 H new ATOM 0 HA TYR A 14 3.990 3.888 8.586 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.040 4.137 9.021 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.671 2.511 8.844 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.624 5.665 10.662 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.242 1.425 10.819 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.345 5.690 13.009 1.00 11.30 H new ATOM 0 HE2 TYR A 14 2.962 1.446 13.167 1.00 52.02 H new ATOM 0 HH TYR A 14 3.608 2.666 14.891 1.00 32.23 H new ATOM 247 N CYS A 15 3.621 2.150 6.774 1.00 61.20 N ATOM 248 CA CYS A 15 3.631 1.321 5.575 1.00 31.52 C ATOM 249 C CYS A 15 3.501 -0.157 5.935 1.00 31.34 C ATOM 250 O CYS A 15 4.016 -0.604 6.959 1.00 2.31 O ATOM 251 CB CYS A 15 4.917 1.553 4.780 1.00 42.25 C ATOM 252 SG CYS A 15 5.149 3.273 4.227 1.00 63.15 S ATOM 0 H CYS A 15 4.187 1.788 7.541 1.00 61.20 H new ATOM 0 HA CYS A 15 2.776 1.604 4.960 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.769 1.262 5.395 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.915 0.899 3.908 1.00 42.25 H new ATOM 257 N ARG A 16 2.809 -0.908 5.084 1.00 21.00 N ATOM 258 CA ARG A 16 2.609 -2.333 5.312 1.00 21.34 C ATOM 259 C ARG A 16 3.942 -3.035 5.561 1.00 31.24 C ATOM 260 O ARG A 16 4.025 -3.965 6.362 1.00 44.23 O ATOM 261 CB ARG A 16 1.903 -2.969 4.114 1.00 0.01 C ATOM 262 CG ARG A 16 2.485 -2.554 2.772 1.00 33.34 C ATOM 263 CD ARG A 16 2.328 -3.652 1.732 1.00 61.15 C ATOM 264 NE ARG A 16 3.294 -4.730 1.925 1.00 4.22 N ATOM 265 CZ ARG A 16 3.546 -5.662 1.013 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.908 -5.648 -0.149 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 4.440 -6.610 1.262 1.00 60.23 N ATOM 0 H ARG A 16 2.378 -0.553 4.231 1.00 21.00 H new ATOM 0 HA ARG A 16 1.984 -2.450 6.197 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.958 -4.054 4.204 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.847 -2.700 4.141 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.989 -1.648 2.424 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.541 -2.313 2.891 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.317 -4.057 1.782 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.452 -3.228 0.736 1.00 61.15 H new ATOM 0 HE ARG A 16 3.803 -4.769 2.808 1.00 4.22 H new ATOM 0 HH11 ARG A 16 2.221 -4.920 -0.345 1.00 71.24 H new ATOM 0 HH12 ARG A 16 3.104 -6.365 -0.847 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.934 -6.623 2.154 1.00 60.23 H new ATOM 0 HH22 ARG A 16 4.633 -7.326 0.561 1.00 60.23 H new ATOM 281 N GLY A 17 4.982 -2.582 4.868 1.00 63.25 N ATOM 282 CA GLY A 17 6.296 -3.178 5.027 1.00 42.35 C ATOM 283 C GLY A 17 7.109 -2.505 6.114 1.00 12.44 C ATOM 284 O GLY A 17 8.279 -2.179 5.913 1.00 52.12 O ATOM 0 H GLY A 17 4.938 -1.813 4.199 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.186 -4.236 5.263 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.836 -3.116 4.082 1.00 42.35 H new ATOM 288 N ARG A 18 6.489 -2.296 7.272 1.00 71.44 N ATOM 289 CA ARG A 18 7.163 -1.655 8.394 1.00 45.41 C ATOM 290 C ARG A 18 8.102 -2.633 9.094 1.00 13.24 C ATOM 291 O ARG A 18 7.729 -3.270 10.079 1.00 33.50 O ATOM 292 CB ARG A 18 6.136 -1.116 9.392 1.00 32.32 C ATOM 293 CG ARG A 18 6.759 -0.474 10.621 1.00 34.21 C ATOM 294 CD ARG A 18 7.387 0.870 10.290 1.00 3.52 C ATOM 295 NE ARG A 18 8.127 1.422 11.422 1.00 24.41 N ATOM 296 CZ ARG A 18 8.845 2.538 11.357 1.00 3.14 C ATOM 297 NH1 ARG A 18 8.920 3.216 10.221 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 9.490 2.976 12.430 1.00 5.04 N ATOM 0 H ARG A 18 5.522 -2.561 7.457 1.00 71.44 H new ATOM 0 HA ARG A 18 7.753 -0.825 8.005 1.00 45.41 H new ATOM 0 HB2 ARG A 18 5.505 -0.383 8.890 1.00 32.32 H new ATOM 0 HB3 ARG A 18 5.487 -1.932 9.709 1.00 32.32 H new ATOM 0 HG2 ARG A 18 5.997 -0.341 11.389 1.00 34.21 H new ATOM 0 HG3 ARG A 18 7.517 -1.139 11.035 1.00 34.21 H new ATOM 0 HD2 ARG A 18 8.058 0.757 9.439 1.00 3.52 H new ATOM 0 HD3 ARG A 18 6.607 1.570 9.990 1.00 3.52 H new ATOM 0 HE ARG A 18 8.091 0.923 12.311 1.00 24.41 H new ATOM 0 HH11 ARG A 18 8.426 2.881 9.394 1.00 52.31 H new ATOM 0 HH12 ARG A 18 9.472 4.072 10.174 1.00 52.31 H new ATOM 0 HH21 ARG A 18 9.435 2.456 13.306 1.00 5.04 H new ATOM 0 HH22 ARG A 18 10.041 3.833 12.379 1.00 5.04 H new HETATM 312 N NH2 A 19 9.321 -2.745 8.578 1.00 22.22 N TER 315 NH2 A 19