USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ -168:sc= -0.0761 (180deg=-0.211) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -3.665 -9.038 8.826 1.00 0.00 N ATOM 2 CA LYS A 1 -2.837 -7.862 8.451 1.00 0.00 C ATOM 3 C LYS A 1 -3.346 -7.211 7.169 1.00 0.00 C ATOM 4 O LYS A 1 -3.097 -6.032 6.918 1.00 0.00 O ATOM 5 CB LYS A 1 -1.390 -8.322 8.269 1.00 0.00 C ATOM 6 CG LYS A 1 -0.364 -7.265 8.644 1.00 0.00 C ATOM 7 CD LYS A 1 0.117 -7.438 10.075 1.00 0.00 C ATOM 8 CE LYS A 1 0.682 -6.142 10.633 1.00 0.00 C ATOM 9 NZ LYS A 1 1.376 -6.353 11.934 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.428 -9.335 9.794 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.672 -8.783 8.779 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.475 -9.820 8.168 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.899 -7.116 9.244 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.221 -9.212 8.876 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.238 -8.612 7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.486 -7.324 7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.801 -6.274 8.523 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.710 -7.774 10.700 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.881 -8.215 10.112 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.380 -5.711 9.915 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.125 -5.421 10.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.747 -5.445 12.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.704 -6.740 12.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.162 -7.021 11.804 1.00 0.00 H new ATOM 25 N TRP A 2 -4.059 -7.989 6.362 1.00 0.00 N ATOM 26 CA TRP A 2 -4.607 -7.497 5.103 1.00 0.00 C ATOM 27 C TRP A 2 -3.497 -7.166 4.116 1.00 0.00 C ATOM 28 O TRP A 2 -3.265 -7.895 3.153 1.00 0.00 O ATOM 29 CB TRP A 2 -5.489 -6.268 5.344 1.00 0.00 C ATOM 30 CG TRP A 2 -6.509 -6.051 4.268 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.527 -6.892 3.921 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.608 -4.919 3.397 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.254 -6.353 2.889 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.711 -5.142 2.548 1.00 0.00 C ATOM 35 CE3 TRP A 2 -5.875 -3.737 3.250 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.094 -4.228 1.570 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.258 -2.832 2.279 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.359 -3.081 1.449 1.00 0.00 C ATOM 0 H TRP A 2 -4.272 -8.967 6.558 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.221 -8.288 4.672 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.998 -6.377 6.301 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.856 -5.384 5.419 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.731 -7.843 4.390 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -9.066 -6.784 2.448 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.025 -3.535 3.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.942 -4.418 0.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.699 -1.916 2.158 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.632 -2.353 0.699 1.00 0.00 H new ATOM 49 N CYS A 3 -2.815 -6.060 4.367 1.00 0.00 N ATOM 50 CA CYS A 3 -1.718 -5.615 3.510 1.00 0.00 C ATOM 51 C CYS A 3 -2.152 -5.554 2.047 1.00 0.00 C ATOM 52 O CYS A 3 -2.180 -6.572 1.356 1.00 0.00 O ATOM 53 CB CYS A 3 -0.518 -6.551 3.660 1.00 0.00 C ATOM 54 SG CYS A 3 -0.078 -6.924 5.390 1.00 0.00 S ATOM 0 H CYS A 3 -3.000 -5.448 5.162 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.432 -4.611 3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.732 -7.485 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.344 -6.102 3.166 1.00 0.00 H new ATOM 59 N PHE A 4 -2.489 -4.355 1.583 1.00 0.00 N ATOM 60 CA PHE A 4 -2.919 -4.165 0.201 1.00 0.00 C ATOM 61 C PHE A 4 -2.873 -2.691 -0.191 1.00 0.00 C ATOM 62 O PHE A 4 -3.853 -2.137 -0.689 1.00 0.00 O ATOM 63 CB PHE A 4 -4.334 -4.715 0.005 1.00 0.00 C ATOM 64 CG PHE A 4 -4.531 -5.407 -1.315 1.00 0.00 C ATOM 65 CD1 PHE A 4 -3.600 -6.323 -1.778 1.00 0.00 C ATOM 66 CD2 PHE A 4 -5.648 -5.143 -2.091 1.00 0.00 C ATOM 67 CE1 PHE A 4 -3.779 -6.961 -2.990 1.00 0.00 C ATOM 68 CE2 PHE A 4 -5.833 -5.779 -3.304 1.00 0.00 C ATOM 69 CZ PHE A 4 -4.896 -6.688 -3.754 1.00 0.00 C ATOM 0 H PHE A 4 -2.473 -3.502 2.142 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.231 -4.712 -0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.558 -5.415 0.810 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.048 -3.896 0.087 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.724 -6.541 -1.184 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.383 -4.432 -1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.046 -7.673 -3.340 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.709 -5.565 -3.899 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.037 -7.185 -4.703 1.00 0.00 H new ATOM 79 N ARG A 5 -1.723 -2.060 0.035 1.00 0.00 N ATOM 80 CA ARG A 5 -1.545 -0.650 -0.298 1.00 0.00 C ATOM 81 C ARG A 5 -2.516 0.226 0.489 1.00 0.00 C ATOM 82 O ARG A 5 -3.731 0.128 0.324 1.00 0.00 O ATOM 83 CB ARG A 5 -1.743 -0.430 -1.801 1.00 0.00 C ATOM 84 CG ARG A 5 -0.608 0.340 -2.458 1.00 0.00 C ATOM 85 CD ARG A 5 0.349 -0.589 -3.187 1.00 0.00 C ATOM 86 NE ARG A 5 0.773 -1.707 -2.347 1.00 0.00 N ATOM 87 CZ ARG A 5 1.767 -2.535 -2.662 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.441 -2.373 -3.793 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.088 -3.525 -1.842 1.00 0.00 N ATOM 0 H ARG A 5 -0.902 -2.503 0.447 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.529 -0.365 -0.026 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.846 -1.398 -2.291 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.677 0.109 -1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.018 1.065 -3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.063 0.903 -1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.133 -0.973 -4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.225 -0.026 -3.511 1.00 0.00 H new ATOM 0 HE ARG A 5 0.279 -1.862 -1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.199 -1.611 -4.426 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.202 -3.010 -4.029 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.574 -3.652 -0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.849 -4.160 -2.082 1.00 0.00 H new ATOM 103 N VAL A 6 -1.968 1.084 1.345 1.00 0.00 N ATOM 104 CA VAL A 6 -2.783 1.980 2.156 1.00 0.00 C ATOM 105 C VAL A 6 -2.002 3.233 2.539 1.00 0.00 C ATOM 106 O VAL A 6 -0.940 3.150 3.157 1.00 0.00 O ATOM 107 CB VAL A 6 -3.278 1.287 3.440 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.244 2.185 4.198 1.00 0.00 C ATOM 109 CG2 VAL A 6 -3.929 -0.048 3.109 1.00 0.00 C ATOM 0 H VAL A 6 -0.963 1.177 1.494 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.644 2.259 1.549 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.417 1.098 4.081 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.581 1.676 5.101 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.741 3.113 4.470 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.103 2.410 3.566 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.272 -0.523 4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.778 0.116 2.446 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.203 -0.694 2.616 1.00 0.00 H new ATOM 119 N CYS A 7 -2.532 4.394 2.167 1.00 0.00 N ATOM 120 CA CYS A 7 -1.882 5.663 2.472 1.00 0.00 C ATOM 121 C CYS A 7 -2.657 6.431 3.535 1.00 0.00 C ATOM 122 O CYS A 7 -3.818 6.128 3.812 1.00 0.00 O ATOM 123 CB CYS A 7 -1.749 6.510 1.203 1.00 0.00 C ATOM 124 SG CYS A 7 -1.117 5.595 -0.239 1.00 0.00 S ATOM 0 H CYS A 7 -3.409 4.482 1.654 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.887 5.449 2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.724 6.929 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.084 7.349 1.407 1.00 0.00 H new ATOM 129 N TYR A 8 -2.007 7.425 4.133 1.00 0.00 N ATOM 130 CA TYR A 8 -2.637 8.233 5.169 1.00 0.00 C ATOM 131 C TYR A 8 -2.273 9.706 5.019 1.00 0.00 C ATOM 132 O TYR A 8 -1.342 10.195 5.660 1.00 0.00 O ATOM 133 CB TYR A 8 -2.225 7.730 6.554 1.00 0.00 C ATOM 134 CG TYR A 8 -2.898 6.436 6.952 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.258 6.394 7.224 1.00 0.00 C ATOM 136 CD2 TYR A 8 -2.171 5.257 7.053 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.878 5.213 7.587 1.00 0.00 C ATOM 138 CE2 TYR A 8 -2.783 4.071 7.414 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.135 4.055 7.681 1.00 0.00 C ATOM 140 OH TYR A 8 -4.748 2.876 8.040 1.00 0.00 O ATOM 0 H TYR A 8 -1.046 7.689 3.918 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.717 8.138 5.059 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.144 7.589 6.574 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.460 8.495 7.294 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.842 7.299 7.151 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.111 5.267 6.846 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.938 5.197 7.796 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.205 3.162 7.486 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.085 2.155 8.059 1.00 0.00 H new ATOM 150 N ARG A 9 -3.026 10.406 4.167 1.00 0.00 N ATOM 151 CA ARG A 9 -2.817 11.835 3.915 1.00 0.00 C ATOM 152 C ARG A 9 -1.343 12.231 4.005 1.00 0.00 C ATOM 153 O ARG A 9 -0.972 13.108 4.786 1.00 0.00 O ATOM 154 CB ARG A 9 -3.640 12.666 4.900 1.00 0.00 C ATOM 155 CG ARG A 9 -5.085 12.211 5.022 1.00 0.00 C ATOM 156 CD ARG A 9 -5.826 12.339 3.701 1.00 0.00 C ATOM 157 NE ARG A 9 -7.047 13.128 3.831 1.00 0.00 N ATOM 158 CZ ARG A 9 -8.045 13.106 2.950 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.970 12.335 1.871 1.00 0.00 N ATOM 160 NH2 ARG A 9 -9.121 13.856 3.146 1.00 0.00 N ATOM 0 H ARG A 9 -3.795 10.001 3.634 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.147 12.036 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.170 12.621 5.882 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.622 13.710 4.586 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.113 11.174 5.357 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.591 12.805 5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.172 12.803 2.962 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.075 11.346 3.328 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.141 13.733 4.647 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.145 11.756 1.714 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.737 12.322 1.199 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.185 14.451 3.972 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.885 13.838 2.470 1.00 0.00 H new ATOM 174 N GLY A 10 -0.505 11.583 3.201 1.00 0.00 N ATOM 175 CA GLY A 10 0.912 11.893 3.211 1.00 0.00 C ATOM 176 C GLY A 10 1.780 10.665 3.021 1.00 0.00 C ATOM 177 O GLY A 10 2.620 10.626 2.122 1.00 0.00 O ATOM 0 H GLY A 10 -0.781 10.852 2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.128 12.612 2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.169 12.372 4.156 1.00 0.00 H new ATOM 181 N ILE A 11 1.580 9.662 3.870 1.00 0.00 N ATOM 182 CA ILE A 11 2.357 8.432 3.786 1.00 0.00 C ATOM 183 C ILE A 11 1.589 7.347 3.038 1.00 0.00 C ATOM 184 O ILE A 11 0.364 7.271 3.123 1.00 0.00 O ATOM 185 CB ILE A 11 2.741 7.911 5.185 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.670 6.701 5.068 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.495 7.557 5.985 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.574 6.515 6.267 1.00 0.00 C ATOM 0 H ILE A 11 0.890 9.677 4.621 1.00 0.00 H new ATOM 0 HA ILE A 11 3.268 8.669 3.237 1.00 0.00 H new ATOM 0 HB ILE A 11 3.272 8.702 5.714 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.068 5.802 4.934 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.284 6.809 4.174 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.786 7.191 6.970 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.871 8.443 6.097 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.934 6.783 5.462 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.204 5.639 6.115 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.202 7.397 6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.967 6.375 7.162 1.00 0.00 H new ATOM 200 N CYS A 12 2.317 6.511 2.305 1.00 0.00 N ATOM 201 CA CYS A 12 1.702 5.430 1.544 1.00 0.00 C ATOM 202 C CYS A 12 2.273 4.077 1.953 1.00 0.00 C ATOM 203 O CYS A 12 3.217 3.577 1.340 1.00 0.00 O ATOM 204 CB CYS A 12 1.907 5.654 0.044 1.00 0.00 C ATOM 205 SG CYS A 12 0.570 6.602 -0.754 1.00 0.00 S ATOM 0 H CYS A 12 3.332 6.561 2.222 1.00 0.00 H new ATOM 0 HA CYS A 12 0.634 5.430 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.851 6.177 -0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.996 4.686 -0.449 1.00 0.00 H new ATOM 210 N TYR A 13 1.694 3.487 2.995 1.00 0.00 N ATOM 211 CA TYR A 13 2.144 2.191 3.489 1.00 0.00 C ATOM 212 C TYR A 13 1.913 1.102 2.447 1.00 0.00 C ATOM 213 O TYR A 13 0.930 0.364 2.515 1.00 0.00 O ATOM 214 CB TYR A 13 1.413 1.833 4.785 1.00 0.00 C ATOM 215 CG TYR A 13 2.169 2.224 6.033 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.378 3.560 6.351 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.676 1.259 6.894 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.070 3.924 7.489 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.369 1.614 8.035 1.00 0.00 C ATOM 220 CZ TYR A 13 3.564 2.947 8.328 1.00 0.00 C ATOM 221 OH TYR A 13 4.252 3.305 9.465 1.00 0.00 O ATOM 0 H TYR A 13 0.912 3.887 3.513 1.00 0.00 H new ATOM 0 HA TYR A 13 3.213 2.259 3.689 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.440 2.324 4.791 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.228 0.759 4.804 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.992 4.328 5.696 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.526 0.214 6.668 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.224 4.968 7.721 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.756 0.851 8.694 1.00 0.00 H new ATOM 0 HH TYR A 13 4.531 2.498 9.946 1.00 0.00 H new ATOM 231 N ARG A 14 2.824 1.004 1.486 1.00 0.00 N ATOM 232 CA ARG A 14 2.715 0.004 0.431 1.00 0.00 C ATOM 233 C ARG A 14 3.524 -1.244 0.778 1.00 0.00 C ATOM 234 O ARG A 14 4.469 -1.603 0.074 1.00 0.00 O ATOM 235 CB ARG A 14 3.185 0.583 -0.907 1.00 0.00 C ATOM 236 CG ARG A 14 4.649 0.991 -0.918 1.00 0.00 C ATOM 237 CD ARG A 14 4.930 2.023 -1.998 1.00 0.00 C ATOM 238 NE ARG A 14 6.163 2.765 -1.743 1.00 0.00 N ATOM 239 CZ ARG A 14 6.249 3.793 -0.903 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.180 4.204 -0.231 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.408 4.416 -0.733 1.00 0.00 N ATOM 0 H ARG A 14 3.646 1.604 1.416 1.00 0.00 H new ATOM 0 HA ARG A 14 1.666 -0.280 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.017 -0.156 -1.691 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.573 1.452 -1.151 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.922 1.398 0.056 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.272 0.112 -1.082 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.001 1.525 -2.965 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.094 2.720 -2.059 1.00 0.00 H new ATOM 0 HE ARG A 14 7.007 2.478 -2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.285 3.731 -0.357 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.254 4.993 0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.233 4.107 -1.246 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.474 5.204 -0.089 1.00 0.00 H new ATOM 255 N ARG A 15 3.144 -1.905 1.868 1.00 0.00 N ATOM 256 CA ARG A 15 3.832 -3.114 2.308 1.00 0.00 C ATOM 257 C ARG A 15 2.951 -3.946 3.231 1.00 0.00 C ATOM 258 O ARG A 15 2.928 -5.173 3.148 1.00 0.00 O ATOM 259 CB ARG A 15 5.147 -2.761 3.009 1.00 0.00 C ATOM 260 CG ARG A 15 4.967 -2.054 4.343 1.00 0.00 C ATOM 261 CD ARG A 15 4.464 -0.632 4.157 1.00 0.00 C ATOM 262 NE ARG A 15 5.261 0.107 3.180 1.00 0.00 N ATOM 263 CZ ARG A 15 6.457 0.631 3.442 1.00 0.00 C ATOM 264 NH1 ARG A 15 6.992 0.507 4.651 1.00 0.00 N ATOM 265 NH2 ARG A 15 7.118 1.280 2.494 1.00 0.00 N ATOM 0 H ARG A 15 2.364 -1.624 2.462 1.00 0.00 H new ATOM 0 HA ARG A 15 4.054 -3.710 1.423 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.719 -3.675 3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.739 -2.126 2.350 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.263 -2.612 4.960 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.916 -2.038 4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.423 -0.655 3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.489 -0.111 5.114 1.00 0.00 H new ATOM 0 HE ARG A 15 4.879 0.229 2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.487 0.009 5.384 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.908 0.910 4.847 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.711 1.378 1.564 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.034 1.681 2.694 1.00 0.00 H new ATOM 279 N CYS A 16 2.230 -3.266 4.110 1.00 0.00 N ATOM 280 CA CYS A 16 1.343 -3.932 5.057 1.00 0.00 C ATOM 281 C CYS A 16 0.629 -2.912 5.940 1.00 0.00 C ATOM 282 O CYS A 16 1.152 -2.496 6.974 1.00 0.00 O ATOM 283 CB CYS A 16 2.131 -4.914 5.928 1.00 0.00 C ATOM 284 SG CYS A 16 1.934 -6.661 5.446 1.00 0.00 S ATOM 0 H CYS A 16 2.241 -2.249 4.189 1.00 0.00 H new ATOM 0 HA CYS A 16 0.595 -4.484 4.488 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.189 -4.653 5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.816 -4.797 6.965 1.00 0.00 H new ATOM 289 N ARG A 17 -0.569 -2.512 5.525 1.00 0.00 N ATOM 290 CA ARG A 17 -1.355 -1.540 6.277 1.00 0.00 C ATOM 291 C ARG A 17 -0.597 -0.225 6.424 1.00 0.00 C ATOM 292 O ARG A 17 0.323 -0.164 7.266 1.00 0.00 O ATOM 293 CB ARG A 17 -1.706 -2.096 7.659 1.00 0.00 C ATOM 294 CG ARG A 17 -2.306 -3.494 7.619 1.00 0.00 C ATOM 295 CD ARG A 17 -3.784 -3.480 7.981 1.00 0.00 C ATOM 296 NE ARG A 17 -4.145 -4.602 8.845 1.00 0.00 N ATOM 297 CZ ARG A 17 -5.394 -5.024 9.027 1.00 0.00 C ATOM 298 NH1 ARG A 17 -6.403 -4.422 8.409 1.00 0.00 N ATOM 299 NH2 ARG A 17 -5.635 -6.052 9.829 1.00 0.00 N ATOM 300 OXT ARG A 17 -0.930 0.734 5.695 1.00 0.00 O ATOM 0 H ARG A 17 -1.017 -2.846 4.672 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.275 -1.349 5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.806 -2.113 8.274 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.411 -1.421 8.145 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.179 -3.917 6.622 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.767 -4.142 8.311 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.026 -2.543 8.483 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.381 -3.517 7.070 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.396 -5.090 9.337 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.223 -3.631 7.790 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.358 -4.750 8.553 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.863 -6.519 10.306 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.592 -6.376 9.969 1.00 0.00 H new TER 314 ARG A 17