USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 hydrogens (0 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 Single : A 1 LYS N :NH3+ 162:sc= -0.221 (180deg=-0.969) USER MOD Single : A 1 LYS NZ :NH3+ 169:sc= 0.018 (180deg=0.012) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.038 0.730 6.173 1.00 3.44 N ATOM 2 CA LYS A 1 -4.199 -0.324 6.803 1.00 2.85 C ATOM 3 C LYS A 1 -4.442 -1.685 6.156 1.00 2.10 C ATOM 4 O LYS A 1 -4.404 -2.717 6.826 1.00 2.60 O ATOM 5 CB LYS A 1 -4.524 -0.384 8.298 1.00 3.54 C ATOM 6 CG LYS A 1 -6.007 -0.255 8.609 1.00 4.23 C ATOM 7 CD LYS A 1 -6.783 -1.476 8.143 1.00 4.99 C ATOM 8 CE LYS A 1 -8.228 -1.431 8.613 1.00 5.79 C ATOM 9 NZ LYS A 1 -9.160 -1.989 7.596 1.00 6.50 N ATOM 0 H1 LYS A 1 -5.090 1.555 6.804 1.00 3.44 H new ATOM 0 H2 LYS A 1 -4.616 1.014 5.266 1.00 3.44 H new ATOM 0 H3 LYS A 1 -5.995 0.359 6.008 1.00 3.44 H new ATOM 0 HA LYS A 1 -3.148 -0.074 6.658 1.00 2.85 H new ATOM 0 HB2 LYS A 1 -4.158 -1.328 8.702 1.00 3.54 H new ATOM 0 HB3 LYS A 1 -3.984 0.413 8.810 1.00 3.54 H new ATOM 0 HG2 LYS A 1 -6.144 -0.123 9.682 1.00 4.23 H new ATOM 0 HG3 LYS A 1 -6.405 0.637 8.125 1.00 4.23 H new ATOM 0 HD2 LYS A 1 -6.755 -1.533 7.055 1.00 4.99 H new ATOM 0 HD3 LYS A 1 -6.304 -2.379 8.522 1.00 4.99 H new ATOM 0 HE2 LYS A 1 -8.325 -1.993 9.542 1.00 5.79 H new ATOM 0 HE3 LYS A 1 -8.506 -0.400 8.834 1.00 5.79 H new ATOM 0 HZ1 LYS A 1 -10.102 -2.113 8.019 1.00 6.50 H new ATOM 0 HZ2 LYS A 1 -9.226 -1.335 6.790 1.00 6.50 H new ATOM 0 HZ3 LYS A 1 -8.804 -2.909 7.267 1.00 6.50 H new ATOM 25 N TRP A 2 -4.688 -1.676 4.851 1.00 1.48 N ATOM 26 CA TRP A 2 -4.934 -2.908 4.108 1.00 1.77 C ATOM 27 C TRP A 2 -3.612 -3.565 3.703 1.00 1.61 C ATOM 28 O TRP A 2 -2.586 -3.353 4.347 1.00 2.31 O ATOM 29 CB TRP A 2 -5.787 -2.616 2.869 1.00 2.52 C ATOM 30 CG TRP A 2 -6.920 -1.669 3.130 1.00 2.97 C ATOM 31 CD1 TRP A 2 -6.942 -0.328 2.876 1.00 3.06 C ATOM 32 CD2 TRP A 2 -8.195 -1.992 3.697 1.00 3.93 C ATOM 33 NE1 TRP A 2 -8.153 0.203 3.249 1.00 3.94 N ATOM 34 CE2 TRP A 2 -8.938 -0.798 3.756 1.00 4.47 C ATOM 35 CE3 TRP A 2 -8.780 -3.174 4.159 1.00 4.63 C ATOM 36 CZ2 TRP A 2 -10.236 -0.754 4.258 1.00 5.58 C ATOM 37 CZ3 TRP A 2 -10.069 -3.128 4.659 1.00 5.72 C ATOM 38 CH2 TRP A 2 -10.785 -1.925 4.704 1.00 6.15 C ATOM 0 H TRP A 2 -4.723 -0.829 4.284 1.00 1.48 H new ATOM 0 HA TRP A 2 -5.477 -3.599 4.752 1.00 1.77 H new ATOM 0 HB2 TRP A 2 -5.149 -2.200 2.089 1.00 2.52 H new ATOM 0 HB3 TRP A 2 -6.189 -3.554 2.486 1.00 2.52 H new ATOM 0 HD1 TRP A 2 -6.127 0.234 2.445 1.00 3.06 H new ATOM 0 HE1 TRP A 2 -8.423 1.183 3.162 1.00 3.94 H new ATOM 0 HE3 TRP A 2 -8.236 -4.106 4.126 1.00 4.63 H new ATOM 0 HZ2 TRP A 2 -10.790 0.172 4.294 1.00 5.58 H new ATOM 0 HZ3 TRP A 2 -10.531 -4.035 5.021 1.00 5.72 H new ATOM 0 HH2 TRP A 2 -11.790 -1.922 5.099 1.00 6.15 H new ATOM 49 N CYS A 3 -3.642 -4.360 2.630 1.00 1.39 N ATOM 50 CA CYS A 3 -2.445 -5.041 2.139 1.00 1.43 C ATOM 51 C CYS A 3 -1.247 -4.094 2.106 1.00 2.03 C ATOM 52 O CYS A 3 -0.103 -4.519 2.267 1.00 2.77 O ATOM 53 CB CYS A 3 -2.706 -5.612 0.740 1.00 1.60 C ATOM 54 SG CYS A 3 -1.233 -6.306 -0.079 1.00 1.80 S ATOM 0 H CYS A 3 -4.484 -4.547 2.085 1.00 1.39 H new ATOM 0 HA CYS A 3 -2.211 -5.857 2.823 1.00 1.43 H new ATOM 0 HB2 CYS A 3 -3.465 -6.390 0.815 1.00 1.60 H new ATOM 0 HB3 CYS A 3 -3.119 -4.824 0.111 1.00 1.60 H new ATOM 59 N PHE A 4 -1.521 -2.807 1.900 1.00 2.50 N ATOM 60 CA PHE A 4 -0.469 -1.790 1.851 1.00 3.49 C ATOM 61 C PHE A 4 -0.999 -0.443 1.344 1.00 3.52 C ATOM 62 O PHE A 4 -0.256 0.537 1.306 1.00 4.02 O ATOM 63 CB PHE A 4 0.692 -2.254 0.962 1.00 4.16 C ATOM 64 CG PHE A 4 2.004 -2.361 1.689 1.00 4.88 C ATOM 65 CD1 PHE A 4 2.060 -2.859 2.982 1.00 5.40 C ATOM 66 CD2 PHE A 4 3.183 -1.964 1.079 1.00 5.48 C ATOM 67 CE1 PHE A 4 3.265 -2.959 3.651 1.00 6.34 C ATOM 68 CE2 PHE A 4 4.391 -2.062 1.742 1.00 6.40 C ATOM 69 CZ PHE A 4 4.432 -2.560 3.030 1.00 6.77 C ATOM 0 H PHE A 4 -2.464 -2.442 1.764 1.00 2.50 H new ATOM 0 HA PHE A 4 -0.111 -1.652 2.871 1.00 3.49 H new ATOM 0 HB2 PHE A 4 0.444 -3.225 0.533 1.00 4.16 H new ATOM 0 HB3 PHE A 4 0.803 -1.557 0.131 1.00 4.16 H new ATOM 0 HD1 PHE A 4 1.150 -3.173 3.472 1.00 5.40 H new ATOM 0 HD2 PHE A 4 3.157 -1.573 0.073 1.00 5.48 H new ATOM 0 HE1 PHE A 4 3.294 -3.349 4.658 1.00 6.34 H new ATOM 0 HE2 PHE A 4 5.302 -1.750 1.254 1.00 6.40 H new ATOM 0 HZ PHE A 4 5.375 -2.637 3.550 1.00 6.77 H new ATOM 79 N ARG A 5 -2.278 -0.399 0.952 1.00 3.41 N ATOM 80 CA ARG A 5 -2.898 0.828 0.443 1.00 3.73 C ATOM 81 C ARG A 5 -1.925 1.623 -0.423 1.00 3.16 C ATOM 82 O ARG A 5 -1.832 2.847 -0.314 1.00 3.68 O ATOM 83 CB ARG A 5 -3.424 1.705 1.591 1.00 4.79 C ATOM 84 CG ARG A 5 -2.676 1.544 2.908 1.00 5.33 C ATOM 85 CD ARG A 5 -1.395 2.360 2.926 1.00 6.40 C ATOM 86 NE ARG A 5 -0.320 1.677 3.643 1.00 7.04 N ATOM 87 CZ ARG A 5 0.967 1.990 3.523 1.00 7.63 C ATOM 88 NH1 ARG A 5 1.348 2.974 2.718 1.00 7.68 N ATOM 89 NH2 ARG A 5 1.880 1.317 4.211 1.00 8.42 N ATOM 0 H ARG A 5 -2.905 -1.203 0.978 1.00 3.41 H new ATOM 0 HA ARG A 5 -3.743 0.529 -0.176 1.00 3.73 H new ATOM 0 HB2 ARG A 5 -3.373 2.750 1.285 1.00 4.79 H new ATOM 0 HB3 ARG A 5 -4.476 1.472 1.755 1.00 4.79 H new ATOM 0 HG2 ARG A 5 -3.318 1.855 3.732 1.00 5.33 H new ATOM 0 HG3 ARG A 5 -2.440 0.492 3.067 1.00 5.33 H new ATOM 0 HD2 ARG A 5 -1.078 2.560 1.902 1.00 6.40 H new ATOM 0 HD3 ARG A 5 -1.587 3.325 3.394 1.00 6.40 H new ATOM 0 HE ARG A 5 -0.572 0.915 4.273 1.00 7.04 H new ATOM 0 HH11 ARG A 5 0.652 3.496 2.186 1.00 7.68 H new ATOM 0 HH12 ARG A 5 2.337 3.208 2.631 1.00 7.68 H new ATOM 0 HH21 ARG A 5 1.595 0.560 4.832 1.00 8.42 H new ATOM 0 HH22 ARG A 5 2.867 1.557 4.119 1.00 8.42 H new ATOM 103 N VAL A 6 -1.201 0.914 -1.282 1.00 2.53 N ATOM 104 CA VAL A 6 -0.230 1.540 -2.170 1.00 2.36 C ATOM 105 C VAL A 6 -0.858 2.687 -2.956 1.00 2.00 C ATOM 106 O VAL A 6 -1.816 2.491 -3.703 1.00 2.62 O ATOM 107 CB VAL A 6 0.366 0.518 -3.153 1.00 2.85 C ATOM 108 CG1 VAL A 6 1.101 -0.577 -2.396 1.00 3.03 C ATOM 109 CG2 VAL A 6 -0.720 -0.074 -4.038 1.00 3.46 C ATOM 0 H VAL A 6 -1.269 -0.099 -1.382 1.00 2.53 H new ATOM 0 HA VAL A 6 0.567 1.935 -1.541 1.00 2.36 H new ATOM 0 HB VAL A 6 1.081 1.033 -3.795 1.00 2.85 H new ATOM 0 HG11 VAL A 6 1.517 -1.293 -3.105 1.00 3.03 H new ATOM 0 HG12 VAL A 6 1.907 -0.136 -1.810 1.00 3.03 H new ATOM 0 HG13 VAL A 6 0.406 -1.088 -1.730 1.00 3.03 H new ATOM 0 HG21 VAL A 6 -0.277 -0.794 -4.726 1.00 3.46 H new ATOM 0 HG22 VAL A 6 -1.463 -0.575 -3.417 1.00 3.46 H new ATOM 0 HG23 VAL A 6 -1.200 0.722 -4.607 1.00 3.46 H new ATOM 119 N CYS A 7 -0.314 3.886 -2.769 1.00 1.64 N ATOM 120 CA CYS A 7 -0.819 5.076 -3.446 1.00 1.70 C ATOM 121 C CYS A 7 -2.226 5.398 -2.959 1.00 1.83 C ATOM 122 O CYS A 7 -3.104 5.755 -3.744 1.00 2.50 O ATOM 123 CB CYS A 7 -0.812 4.884 -4.965 1.00 2.29 C ATOM 124 SG CYS A 7 0.850 4.651 -5.680 1.00 2.28 S ATOM 0 H CYS A 7 0.479 4.059 -2.152 1.00 1.64 H new ATOM 0 HA CYS A 7 -0.162 5.912 -3.207 1.00 1.70 H new ATOM 0 HB2 CYS A 7 -1.427 4.019 -5.214 1.00 2.29 H new ATOM 0 HB3 CYS A 7 -1.278 5.752 -5.432 1.00 2.29 H new ATOM 129 N TYR A 8 -2.427 5.258 -1.654 1.00 1.60 N ATOM 130 CA TYR A 8 -3.721 5.520 -1.041 1.00 1.97 C ATOM 131 C TYR A 8 -3.626 5.391 0.476 1.00 1.61 C ATOM 132 O TYR A 8 -2.633 4.879 0.999 1.00 1.77 O ATOM 133 CB TYR A 8 -4.765 4.543 -1.591 1.00 2.54 C ATOM 134 CG TYR A 8 -6.146 4.723 -1.002 1.00 3.12 C ATOM 135 CD1 TYR A 8 -6.913 5.840 -1.309 1.00 3.67 C ATOM 136 CD2 TYR A 8 -6.682 3.776 -0.140 1.00 3.71 C ATOM 137 CE1 TYR A 8 -8.176 6.007 -0.773 1.00 4.44 C ATOM 138 CE2 TYR A 8 -7.944 3.935 0.401 1.00 4.55 C ATOM 139 CZ TYR A 8 -8.686 5.052 0.082 1.00 4.79 C ATOM 140 OH TYR A 8 -9.942 5.215 0.619 1.00 5.73 O ATOM 0 H TYR A 8 -1.704 4.963 -0.997 1.00 1.60 H new ATOM 0 HA TYR A 8 -4.025 6.538 -1.283 1.00 1.97 H new ATOM 0 HB2 TYR A 8 -4.824 4.662 -2.673 1.00 2.54 H new ATOM 0 HB3 TYR A 8 -4.430 3.524 -1.400 1.00 2.54 H new ATOM 0 HD1 TYR A 8 -6.516 6.590 -1.977 1.00 3.67 H new ATOM 0 HD2 TYR A 8 -6.103 2.900 0.112 1.00 3.71 H new ATOM 0 HE1 TYR A 8 -8.760 6.880 -1.022 1.00 4.44 H new ATOM 0 HE2 TYR A 8 -8.346 3.188 1.070 1.00 4.55 H new ATOM 0 HH TYR A 8 -10.151 4.453 1.199 1.00 5.73 H new ATOM 150 N ARG A 9 -4.661 5.863 1.176 1.00 1.64 N ATOM 151 CA ARG A 9 -4.711 5.808 2.640 1.00 1.66 C ATOM 152 C ARG A 9 -3.331 6.007 3.259 1.00 1.68 C ATOM 153 O ARG A 9 -2.993 5.384 4.265 1.00 2.11 O ATOM 154 CB ARG A 9 -5.301 4.472 3.098 1.00 1.91 C ATOM 155 CG ARG A 9 -6.814 4.493 3.247 1.00 2.79 C ATOM 156 CD ARG A 9 -7.234 5.028 4.608 1.00 3.45 C ATOM 157 NE ARG A 9 -7.734 3.968 5.482 1.00 4.21 N ATOM 158 CZ ARG A 9 -8.375 4.193 6.627 1.00 4.80 C ATOM 159 NH1 ARG A 9 -8.596 5.436 7.037 1.00 4.86 N ATOM 160 NH2 ARG A 9 -8.796 3.173 7.362 1.00 5.72 N ATOM 0 H ARG A 9 -5.482 6.291 0.748 1.00 1.64 H new ATOM 0 HA ARG A 9 -5.351 6.623 2.980 1.00 1.66 H new ATOM 0 HB2 ARG A 9 -5.026 3.698 2.381 1.00 1.91 H new ATOM 0 HB3 ARG A 9 -4.854 4.196 4.053 1.00 1.91 H new ATOM 0 HG2 ARG A 9 -7.249 5.111 2.462 1.00 2.79 H new ATOM 0 HG3 ARG A 9 -7.208 3.485 3.114 1.00 2.79 H new ATOM 0 HD2 ARG A 9 -6.384 5.519 5.083 1.00 3.45 H new ATOM 0 HD3 ARG A 9 -8.007 5.785 4.477 1.00 3.45 H new ATOM 0 HE ARG A 9 -7.583 3.000 5.198 1.00 4.21 H new ATOM 0 HH11 ARG A 9 -8.274 6.223 6.474 1.00 4.86 H new ATOM 0 HH12 ARG A 9 -9.088 5.604 7.915 1.00 4.86 H new ATOM 0 HH21 ARG A 9 -8.629 2.216 7.050 1.00 5.72 H new ATOM 0 HH22 ARG A 9 -9.287 3.345 8.239 1.00 5.72 H new ATOM 174 N GLY A 10 -2.539 6.877 2.647 1.00 1.67 N ATOM 175 CA GLY A 10 -1.206 7.141 3.150 1.00 1.93 C ATOM 176 C GLY A 10 -0.287 7.726 2.096 1.00 1.58 C ATOM 177 O GLY A 10 0.133 8.876 2.207 1.00 1.97 O ATOM 0 H GLY A 10 -2.796 7.404 1.812 1.00 1.67 H new ATOM 0 HA2 GLY A 10 -1.270 7.829 3.993 1.00 1.93 H new ATOM 0 HA3 GLY A 10 -0.775 6.214 3.528 1.00 1.93 H new ATOM 181 N ILE A 11 0.028 6.930 1.073 1.00 1.19 N ATOM 182 CA ILE A 11 0.914 7.376 -0.007 1.00 1.03 C ATOM 183 C ILE A 11 1.252 6.227 -0.953 1.00 0.92 C ATOM 184 O ILE A 11 0.792 5.101 -0.768 1.00 1.24 O ATOM 185 CB ILE A 11 2.243 7.968 0.526 1.00 1.38 C ATOM 186 CG1 ILE A 11 2.629 7.342 1.872 1.00 1.84 C ATOM 187 CG2 ILE A 11 2.149 9.483 0.640 1.00 1.64 C ATOM 188 CD1 ILE A 11 4.047 6.810 1.907 1.00 2.13 C ATOM 0 H ILE A 11 -0.315 5.975 0.968 1.00 1.19 H new ATOM 0 HA ILE A 11 0.366 8.154 -0.538 1.00 1.03 H new ATOM 0 HB ILE A 11 3.029 7.727 -0.190 1.00 1.38 H new ATOM 0 HG12 ILE A 11 2.510 8.088 2.658 1.00 1.84 H new ATOM 0 HG13 ILE A 11 1.939 6.529 2.097 1.00 1.84 H new ATOM 0 HG21 ILE A 11 3.092 9.879 1.016 1.00 1.64 H new ATOM 0 HG22 ILE A 11 1.942 9.910 -0.341 1.00 1.64 H new ATOM 0 HG23 ILE A 11 1.345 9.747 1.327 1.00 1.64 H new ATOM 0 HD11 ILE A 11 4.251 6.382 2.888 1.00 2.13 H new ATOM 0 HD12 ILE A 11 4.166 6.041 1.144 1.00 2.13 H new ATOM 0 HD13 ILE A 11 4.746 7.624 1.714 1.00 2.13 H new ATOM 200 N CYS A 12 2.075 6.522 -1.958 1.00 0.98 N ATOM 201 CA CYS A 12 2.494 5.516 -2.927 1.00 1.01 C ATOM 202 C CYS A 12 3.567 4.615 -2.324 1.00 1.10 C ATOM 203 O CYS A 12 4.693 5.052 -2.084 1.00 1.62 O ATOM 204 CB CYS A 12 3.017 6.183 -4.200 1.00 1.45 C ATOM 205 SG CYS A 12 1.735 6.466 -5.466 1.00 2.11 S ATOM 0 H CYS A 12 2.464 7.451 -2.121 1.00 0.98 H new ATOM 0 HA CYS A 12 1.629 4.905 -3.186 1.00 1.01 H new ATOM 0 HB2 CYS A 12 3.472 7.138 -3.937 1.00 1.45 H new ATOM 0 HB3 CYS A 12 3.804 5.562 -4.627 1.00 1.45 H new ATOM 210 N TYR A 13 3.207 3.363 -2.065 1.00 1.11 N ATOM 211 CA TYR A 13 4.137 2.410 -1.471 1.00 1.51 C ATOM 212 C TYR A 13 4.040 1.042 -2.140 1.00 1.29 C ATOM 213 O TYR A 13 3.591 0.073 -1.529 1.00 1.85 O ATOM 214 CB TYR A 13 3.850 2.278 0.025 1.00 2.09 C ATOM 215 CG TYR A 13 5.072 1.954 0.851 1.00 2.13 C ATOM 216 CD1 TYR A 13 5.634 0.685 0.826 1.00 2.47 C ATOM 217 CD2 TYR A 13 5.661 2.917 1.659 1.00 2.67 C ATOM 218 CE1 TYR A 13 6.750 0.384 1.586 1.00 2.97 C ATOM 219 CE2 TYR A 13 6.776 2.627 2.420 1.00 3.21 C ATOM 220 CZ TYR A 13 7.317 1.359 2.380 1.00 3.23 C ATOM 221 OH TYR A 13 8.428 1.065 3.136 1.00 4.00 O ATOM 0 H TYR A 13 2.279 2.985 -2.257 1.00 1.11 H new ATOM 0 HA TYR A 13 5.149 2.785 -1.622 1.00 1.51 H new ATOM 0 HB2 TYR A 13 3.415 3.210 0.386 1.00 2.09 H new ATOM 0 HB3 TYR A 13 3.103 1.498 0.175 1.00 2.09 H new ATOM 0 HD1 TYR A 13 5.193 -0.079 0.203 1.00 2.47 H new ATOM 0 HD2 TYR A 13 5.240 3.911 1.693 1.00 2.67 H new ATOM 0 HE1 TYR A 13 7.175 -0.609 1.558 1.00 2.97 H new ATOM 0 HE2 TYR A 13 7.222 3.388 3.043 1.00 3.21 H new ATOM 0 HH TYR A 13 8.703 1.861 3.637 1.00 4.00 H new ATOM 231 N ARG A 14 4.472 0.965 -3.396 1.00 1.51 N ATOM 232 CA ARG A 14 4.435 -0.291 -4.141 1.00 1.65 C ATOM 233 C ARG A 14 5.179 -1.395 -3.392 1.00 1.63 C ATOM 234 O ARG A 14 6.403 -1.492 -3.470 1.00 1.81 O ATOM 235 CB ARG A 14 5.048 -0.101 -5.530 1.00 2.11 C ATOM 236 CG ARG A 14 4.423 1.038 -6.321 1.00 2.50 C ATOM 237 CD ARG A 14 5.481 1.943 -6.932 1.00 3.32 C ATOM 238 NE ARG A 14 6.531 1.183 -7.605 1.00 4.10 N ATOM 239 CZ ARG A 14 6.372 0.583 -8.782 1.00 4.84 C ATOM 240 NH1 ARG A 14 5.210 0.655 -9.420 1.00 4.97 N ATOM 241 NH2 ARG A 14 7.377 -0.092 -9.324 1.00 5.80 N ATOM 0 H ARG A 14 4.851 1.755 -3.918 1.00 1.51 H new ATOM 0 HA ARG A 14 3.392 -0.589 -4.247 1.00 1.65 H new ATOM 0 HB2 ARG A 14 6.117 0.085 -5.424 1.00 2.11 H new ATOM 0 HB3 ARG A 14 4.940 -1.027 -6.095 1.00 2.11 H new ATOM 0 HG2 ARG A 14 3.793 0.630 -7.111 1.00 2.50 H new ATOM 0 HG3 ARG A 14 3.776 1.623 -5.667 1.00 2.50 H new ATOM 0 HD2 ARG A 14 5.011 2.620 -7.645 1.00 3.32 H new ATOM 0 HD3 ARG A 14 5.925 2.560 -6.151 1.00 3.32 H new ATOM 0 HE ARG A 14 7.439 1.108 -7.146 1.00 4.10 H new ATOM 0 HH11 ARG A 14 4.433 1.172 -9.008 1.00 4.97 H new ATOM 0 HH12 ARG A 14 5.094 0.193 -10.322 1.00 4.97 H new ATOM 0 HH21 ARG A 14 8.272 -0.151 -8.839 1.00 5.80 H new ATOM 0 HH22 ARG A 14 7.255 -0.552 -10.226 1.00 5.80 H new ATOM 255 N ARG A 15 4.432 -2.225 -2.667 1.00 1.67 N ATOM 256 CA ARG A 15 5.023 -3.321 -1.906 1.00 1.76 C ATOM 257 C ARG A 15 3.952 -4.106 -1.150 1.00 1.70 C ATOM 258 O ARG A 15 4.072 -4.345 0.052 1.00 2.53 O ATOM 259 CB ARG A 15 6.072 -2.782 -0.928 1.00 2.02 C ATOM 260 CG ARG A 15 7.502 -3.113 -1.326 1.00 2.57 C ATOM 261 CD ARG A 15 8.055 -4.271 -0.510 1.00 3.20 C ATOM 262 NE ARG A 15 9.077 -5.017 -1.239 1.00 3.81 N ATOM 263 CZ ARG A 15 9.468 -6.248 -0.916 1.00 4.63 C ATOM 264 NH1 ARG A 15 8.926 -6.873 0.121 1.00 4.98 N ATOM 265 NH2 ARG A 15 10.404 -6.855 -1.632 1.00 5.46 N ATOM 0 H ARG A 15 3.417 -2.159 -2.591 1.00 1.67 H new ATOM 0 HA ARG A 15 5.507 -3.998 -2.609 1.00 1.76 H new ATOM 0 HB2 ARG A 15 5.966 -1.700 -0.854 1.00 2.02 H new ATOM 0 HB3 ARG A 15 5.876 -3.190 0.064 1.00 2.02 H new ATOM 0 HG2 ARG A 15 7.537 -3.365 -2.386 1.00 2.57 H new ATOM 0 HG3 ARG A 15 8.132 -2.235 -1.186 1.00 2.57 H new ATOM 0 HD2 ARG A 15 8.479 -3.890 0.419 1.00 3.20 H new ATOM 0 HD3 ARG A 15 7.241 -4.943 -0.237 1.00 3.20 H new ATOM 0 HE ARG A 15 9.517 -4.569 -2.043 1.00 3.81 H new ATOM 0 HH11 ARG A 15 8.206 -6.411 0.676 1.00 4.98 H new ATOM 0 HH12 ARG A 15 9.230 -7.816 0.364 1.00 4.98 H new ATOM 0 HH21 ARG A 15 10.824 -6.379 -2.430 1.00 5.46 H new ATOM 0 HH22 ARG A 15 10.704 -7.798 -1.385 1.00 5.46 H new ATOM 279 N CYS A 16 2.904 -4.508 -1.861 1.00 1.36 N ATOM 280 CA CYS A 16 1.815 -5.268 -1.253 1.00 1.47 C ATOM 281 C CYS A 16 2.318 -6.596 -0.693 1.00 1.80 C ATOM 282 O CYS A 16 1.683 -7.193 0.176 1.00 2.24 O ATOM 283 CB CYS A 16 0.706 -5.517 -2.279 1.00 1.71 C ATOM 284 SG CYS A 16 -0.964 -5.095 -1.685 1.00 1.93 S ATOM 0 H CYS A 16 2.785 -4.321 -2.857 1.00 1.36 H new ATOM 0 HA CYS A 16 1.413 -4.680 -0.428 1.00 1.47 H new ATOM 0 HB2 CYS A 16 0.919 -4.936 -3.176 1.00 1.71 H new ATOM 0 HB3 CYS A 16 0.722 -6.568 -2.568 1.00 1.71 H new ATOM 289 N ARG A 17 3.461 -7.052 -1.195 1.00 2.40 N ATOM 290 CA ARG A 17 4.050 -8.310 -0.747 1.00 3.04 C ATOM 291 C ARG A 17 3.156 -9.490 -1.113 1.00 3.42 C ATOM 292 O ARG A 17 3.700 -10.552 -1.479 1.00 3.76 O ATOM 293 CB ARG A 17 4.284 -8.282 0.766 1.00 3.91 C ATOM 294 CG ARG A 17 5.430 -9.169 1.222 1.00 4.63 C ATOM 295 CD ARG A 17 4.982 -10.609 1.423 1.00 5.46 C ATOM 296 NE ARG A 17 4.415 -10.826 2.753 1.00 6.05 N ATOM 297 CZ ARG A 17 3.112 -10.783 3.028 1.00 6.78 C ATOM 298 NH1 ARG A 17 2.227 -10.530 2.070 1.00 7.01 N ATOM 299 NH2 ARG A 17 2.691 -10.994 4.267 1.00 7.57 N ATOM 300 OXT ARG A 17 1.918 -9.342 -1.031 1.00 3.95 O ATOM 0 H ARG A 17 3.999 -6.568 -1.914 1.00 2.40 H new ATOM 0 HA ARG A 17 5.008 -8.432 -1.252 1.00 3.04 H new ATOM 0 HB2 ARG A 17 4.485 -7.256 1.075 1.00 3.91 H new ATOM 0 HB3 ARG A 17 3.371 -8.594 1.272 1.00 3.91 H new ATOM 0 HG2 ARG A 17 6.231 -9.137 0.483 1.00 4.63 H new ATOM 0 HG3 ARG A 17 5.841 -8.782 2.155 1.00 4.63 H new ATOM 0 HD2 ARG A 17 4.241 -10.867 0.667 1.00 5.46 H new ATOM 0 HD3 ARG A 17 5.831 -11.276 1.278 1.00 5.46 H new ATOM 0 HE ARG A 17 5.058 -11.023 3.520 1.00 6.05 H new ATOM 0 HH11 ARG A 17 2.543 -10.367 1.114 1.00 7.01 H new ATOM 0 HH12 ARG A 17 1.232 -10.499 2.290 1.00 7.01 H new ATOM 0 HH21 ARG A 17 3.364 -11.189 5.008 1.00 7.57 H new ATOM 0 HH22 ARG A 17 1.694 -10.961 4.479 1.00 7.57 H new TER 314 ARG A 17