USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 141 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00992) USER MOD ----------------------------------------------------------------- ATOM 23 N TRP A 2 -10.315 -0.518 -0.101 1.00 0.00 N ATOM 24 CA TRP A 2 -9.514 -0.563 -1.296 1.00 0.00 C ATOM 25 C TRP A 2 -8.086 -0.823 -0.867 1.00 0.00 C ATOM 26 O TRP A 2 -7.417 0.059 -0.332 1.00 0.00 O ATOM 27 CB TRP A 2 -9.602 0.766 -2.078 1.00 0.00 C ATOM 28 CG TRP A 2 -9.027 0.703 -3.479 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.797 0.244 -3.856 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.663 1.148 -4.685 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.647 0.347 -5.216 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.771 0.903 -5.747 1.00 0.00 C ATOM 33 CE3 TRP A 2 -10.902 1.718 -4.969 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -9.080 1.212 -7.064 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -11.209 2.025 -6.278 1.00 0.00 C ATOM 36 CH2 TRP A 2 -10.301 1.770 -7.311 1.00 0.00 C ATOM 0 HA TRP A 2 -9.874 -1.349 -1.959 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.647 1.069 -2.140 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.078 1.540 -1.517 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.049 -0.144 -3.180 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.825 0.054 -5.745 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.610 1.916 -4.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.381 1.018 -7.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.166 2.469 -6.509 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.572 2.020 -8.326 1.00 0.00 H new ATOM 47 N CYS A 3 -7.629 -2.010 -1.083 1.00 0.00 N ATOM 48 CA CYS A 3 -6.311 -2.379 -0.660 1.00 0.00 C ATOM 49 C CYS A 3 -5.410 -2.533 -1.850 1.00 0.00 C ATOM 50 O CYS A 3 -5.701 -3.300 -2.782 1.00 0.00 O ATOM 51 CB CYS A 3 -6.354 -3.662 0.144 1.00 0.00 C ATOM 52 SG CYS A 3 -7.359 -3.573 1.662 1.00 0.00 S ATOM 0 H CYS A 3 -8.150 -2.750 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.914 -1.589 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.745 -4.459 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.335 -3.940 0.414 1.00 0.00 H new ATOM 57 N PHE A 4 -4.335 -1.808 -1.831 1.00 0.00 N ATOM 58 CA PHE A 4 -3.390 -1.791 -2.910 1.00 0.00 C ATOM 59 C PHE A 4 -1.984 -1.956 -2.366 1.00 0.00 C ATOM 60 O PHE A 4 -1.715 -1.608 -1.208 1.00 0.00 O ATOM 61 CB PHE A 4 -3.545 -0.495 -3.745 1.00 0.00 C ATOM 62 CG PHE A 4 -3.466 0.809 -2.963 1.00 0.00 C ATOM 63 CD1 PHE A 4 -2.315 1.572 -2.977 1.00 0.00 C ATOM 64 CD2 PHE A 4 -4.555 1.270 -2.229 1.00 0.00 C ATOM 65 CE1 PHE A 4 -2.249 2.764 -2.278 1.00 0.00 C ATOM 66 CE2 PHE A 4 -4.489 2.456 -1.529 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.336 3.203 -1.554 1.00 0.00 C ATOM 0 H PHE A 4 -4.083 -1.200 -1.052 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.587 -2.628 -3.579 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.771 -0.484 -4.512 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.504 -0.530 -4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.457 1.234 -3.540 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.466 0.690 -2.207 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.343 3.352 -2.300 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.342 2.797 -0.962 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.282 4.133 -1.007 1.00 0.00 H new ATOM 77 N ARG A 5 -1.105 -2.507 -3.163 1.00 0.00 N ATOM 78 CA ARG A 5 0.248 -2.728 -2.726 1.00 0.00 C ATOM 79 C ARG A 5 1.052 -1.469 -2.937 1.00 0.00 C ATOM 80 O ARG A 5 1.091 -0.919 -4.046 1.00 0.00 O ATOM 81 CB ARG A 5 0.913 -3.871 -3.483 1.00 0.00 C ATOM 82 CG ARG A 5 2.272 -4.247 -2.908 1.00 0.00 C ATOM 83 CD ARG A 5 3.040 -5.171 -3.825 1.00 0.00 C ATOM 84 NE ARG A 5 3.483 -4.490 -5.042 1.00 0.00 N ATOM 85 CZ ARG A 5 3.897 -5.095 -6.152 1.00 0.00 C ATOM 86 NH1 ARG A 5 3.786 -6.413 -6.281 1.00 0.00 N ATOM 87 NH2 ARG A 5 4.401 -4.369 -7.146 1.00 0.00 N ATOM 0 H ARG A 5 -1.302 -2.810 -4.117 1.00 0.00 H new ATOM 0 HA ARG A 5 0.215 -2.995 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.260 -4.744 -3.461 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.032 -3.588 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.855 -3.342 -2.734 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.135 -4.729 -1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.906 -5.569 -3.296 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.412 -6.021 -4.093 1.00 0.00 H new ATOM 0 HE ARG A 5 3.474 -3.470 -5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.381 -6.967 -5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.105 -6.871 -7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.468 -3.355 -7.054 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.721 -4.826 -8.000 1.00 0.00 H new ATOM 101 N VAL A 6 1.676 -1.021 -1.908 1.00 0.00 N ATOM 102 CA VAL A 6 2.497 0.143 -1.968 1.00 0.00 C ATOM 103 C VAL A 6 3.922 -0.286 -1.727 1.00 0.00 C ATOM 104 O VAL A 6 4.194 -0.982 -0.758 1.00 0.00 O ATOM 105 CB VAL A 6 2.110 1.162 -0.873 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.900 2.442 -1.021 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.626 1.451 -0.887 1.00 0.00 C ATOM 0 H VAL A 6 1.633 -1.455 -0.986 1.00 0.00 H new ATOM 0 HA VAL A 6 2.370 0.615 -2.942 1.00 0.00 H new ATOM 0 HB VAL A 6 2.356 0.715 0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.608 3.142 -0.238 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.965 2.224 -0.935 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.697 2.884 -1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.388 2.171 -0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.345 1.862 -1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.074 0.528 -0.710 1.00 0.00 H new ATOM 117 N CYS A 7 4.806 0.074 -2.599 1.00 0.00 N ATOM 118 CA CYS A 7 6.190 -0.233 -2.399 1.00 0.00 C ATOM 119 C CYS A 7 6.944 1.035 -2.112 1.00 0.00 C ATOM 120 O CYS A 7 6.906 1.997 -2.892 1.00 0.00 O ATOM 121 CB CYS A 7 6.789 -1.009 -3.576 1.00 0.00 C ATOM 122 SG CYS A 7 6.025 -2.654 -3.844 1.00 0.00 S ATOM 0 H CYS A 7 4.597 0.582 -3.459 1.00 0.00 H new ATOM 0 HA CYS A 7 6.279 -0.895 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.679 -0.416 -4.484 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.858 -1.138 -3.407 1.00 0.00 H new ATOM 127 N TYR A 8 7.549 1.073 -0.965 1.00 0.00 N ATOM 128 CA TYR A 8 8.303 2.197 -0.532 1.00 0.00 C ATOM 129 C TYR A 8 9.708 1.774 -0.215 1.00 0.00 C ATOM 130 O TYR A 8 9.945 1.110 0.789 1.00 0.00 O ATOM 131 CB TYR A 8 7.632 2.834 0.686 1.00 0.00 C ATOM 132 CG TYR A 8 8.363 4.023 1.272 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.585 5.168 0.524 1.00 0.00 C ATOM 134 CD2 TYR A 8 8.788 4.010 2.590 1.00 0.00 C ATOM 135 CE1 TYR A 8 9.205 6.266 1.074 1.00 0.00 C ATOM 136 CE2 TYR A 8 9.420 5.099 3.144 1.00 0.00 C ATOM 137 CZ TYR A 8 9.621 6.225 2.383 1.00 0.00 C ATOM 138 OH TYR A 8 10.217 7.327 2.939 1.00 0.00 O ATOM 0 H TYR A 8 7.529 0.305 -0.294 1.00 0.00 H new ATOM 0 HA TYR A 8 8.341 2.940 -1.328 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.627 3.147 0.405 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.525 2.075 1.461 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.266 5.199 -0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.620 3.130 3.193 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.364 7.154 0.481 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.756 5.069 4.170 1.00 0.00 H new ATOM 0 HH TYR A 8 10.452 7.137 3.871 1.00 0.00 H new ATOM 148 N ARG A 9 10.614 2.073 -1.129 1.00 0.00 N ATOM 149 CA ARG A 9 12.047 1.818 -0.958 1.00 0.00 C ATOM 150 C ARG A 9 12.339 0.327 -0.782 1.00 0.00 C ATOM 151 O ARG A 9 13.291 -0.068 -0.104 1.00 0.00 O ATOM 152 CB ARG A 9 12.597 2.656 0.212 1.00 0.00 C ATOM 153 CG ARG A 9 12.472 4.146 -0.040 1.00 0.00 C ATOM 154 CD ARG A 9 13.080 4.981 1.066 1.00 0.00 C ATOM 155 NE ARG A 9 13.129 6.399 0.671 1.00 0.00 N ATOM 156 CZ ARG A 9 13.240 7.450 1.493 1.00 0.00 C ATOM 157 NH1 ARG A 9 13.247 7.280 2.815 1.00 0.00 N ATOM 158 NH2 ARG A 9 13.332 8.677 0.986 1.00 0.00 N ATOM 0 H ARG A 9 10.380 2.505 -2.023 1.00 0.00 H new ATOM 0 HA ARG A 9 12.563 2.126 -1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.060 2.398 1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.645 2.404 0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.958 4.392 -0.984 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.419 4.405 -0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.493 4.871 1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.085 4.624 1.289 1.00 0.00 H new ATOM 0 HE ARG A 9 13.073 6.600 -0.327 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.167 6.343 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.332 8.087 3.433 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.318 8.814 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.417 9.481 1.608 1.00 0.00 H new ATOM 172 N GLY A 10 11.533 -0.489 -1.424 1.00 0.00 N ATOM 173 CA GLY A 10 11.712 -1.928 -1.366 1.00 0.00 C ATOM 174 C GLY A 10 10.809 -2.568 -0.340 1.00 0.00 C ATOM 175 O GLY A 10 10.727 -3.790 -0.235 1.00 0.00 O ATOM 0 H GLY A 10 10.745 -0.183 -1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.509 -2.359 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.751 -2.155 -1.127 1.00 0.00 H new ATOM 179 N ILE A 11 10.147 -1.745 0.423 1.00 0.00 N ATOM 180 CA ILE A 11 9.227 -2.200 1.429 1.00 0.00 C ATOM 181 C ILE A 11 7.837 -2.167 0.836 1.00 0.00 C ATOM 182 O ILE A 11 7.249 -1.099 0.670 1.00 0.00 O ATOM 183 CB ILE A 11 9.270 -1.278 2.667 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.710 -1.134 3.164 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.372 -1.829 3.778 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.895 -0.046 4.191 1.00 0.00 C ATOM 0 H ILE A 11 10.231 -0.730 0.364 1.00 0.00 H new ATOM 0 HA ILE A 11 9.498 -3.208 1.742 1.00 0.00 H new ATOM 0 HB ILE A 11 8.897 -0.294 2.383 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.033 -2.083 3.592 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.359 -0.931 2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.415 -1.167 4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.345 -1.891 3.419 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.716 -2.823 4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.941 -0.006 4.494 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.605 0.913 3.762 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.273 -0.257 5.061 1.00 0.00 H new ATOM 198 N CYS A 12 7.348 -3.295 0.454 1.00 0.00 N ATOM 199 CA CYS A 12 6.034 -3.379 -0.108 1.00 0.00 C ATOM 200 C CYS A 12 5.055 -3.772 0.969 1.00 0.00 C ATOM 201 O CYS A 12 5.267 -4.749 1.693 1.00 0.00 O ATOM 202 CB CYS A 12 5.997 -4.356 -1.284 1.00 0.00 C ATOM 203 SG CYS A 12 7.121 -3.911 -2.668 1.00 0.00 S ATOM 0 H CYS A 12 7.841 -4.186 0.519 1.00 0.00 H new ATOM 0 HA CYS A 12 5.750 -2.403 -0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.259 -5.351 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.977 -4.412 -1.663 1.00 0.00 H new ATOM 208 N TYR A 13 4.030 -2.993 1.121 1.00 0.00 N ATOM 209 CA TYR A 13 3.026 -3.230 2.105 1.00 0.00 C ATOM 210 C TYR A 13 1.682 -3.045 1.468 1.00 0.00 C ATOM 211 O TYR A 13 1.558 -2.318 0.481 1.00 0.00 O ATOM 212 CB TYR A 13 3.216 -2.297 3.329 1.00 0.00 C ATOM 213 CG TYR A 13 3.251 -0.798 3.029 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.437 -0.162 2.661 1.00 0.00 C ATOM 215 CD2 TYR A 13 2.109 -0.022 3.142 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.472 1.197 2.416 1.00 0.00 C ATOM 217 CE2 TYR A 13 2.138 1.331 2.894 1.00 0.00 C ATOM 218 CZ TYR A 13 3.317 1.938 2.533 1.00 0.00 C ATOM 219 OH TYR A 13 3.337 3.298 2.302 1.00 0.00 O ATOM 0 H TYR A 13 3.867 -2.161 0.554 1.00 0.00 H new ATOM 0 HA TYR A 13 3.106 -4.251 2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.408 -2.487 4.035 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.146 -2.570 3.828 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.343 -0.742 2.566 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.178 -0.488 3.430 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.399 1.675 2.135 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.234 1.916 2.983 1.00 0.00 H new ATOM 0 HH TYR A 13 2.437 3.664 2.427 1.00 0.00 H new ATOM 229 N ARG A 14 0.695 -3.710 1.971 1.00 0.00 N ATOM 230 CA ARG A 14 -0.616 -3.587 1.415 1.00 0.00 C ATOM 231 C ARG A 14 -1.361 -2.545 2.210 1.00 0.00 C ATOM 232 O ARG A 14 -1.769 -2.788 3.348 1.00 0.00 O ATOM 233 CB ARG A 14 -1.347 -4.924 1.453 1.00 0.00 C ATOM 234 CG ARG A 14 -2.611 -4.965 0.619 1.00 0.00 C ATOM 235 CD ARG A 14 -3.307 -6.299 0.774 1.00 0.00 C ATOM 236 NE ARG A 14 -4.415 -6.474 -0.169 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.596 -7.043 0.136 1.00 0.00 C ATOM 238 NH1 ARG A 14 -5.831 -7.479 1.370 1.00 0.00 N ATOM 239 NH2 ARG A 14 -6.524 -7.184 -0.801 1.00 0.00 N ATOM 0 H ARG A 14 0.769 -4.345 2.766 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.553 -3.285 0.370 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.671 -5.705 1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.600 -5.158 2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.281 -4.161 0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.367 -4.795 -0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.583 -7.101 0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.685 -6.391 1.792 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.282 -6.141 -1.124 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.115 -7.383 2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.727 -7.910 1.597 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.342 -6.861 -1.751 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.419 -7.615 -0.571 1.00 0.00 H new ATOM 253 N LYS A 15 -1.461 -1.375 1.659 1.00 0.00 N ATOM 254 CA LYS A 15 -2.140 -0.296 2.326 1.00 0.00 C ATOM 255 C LYS A 15 -3.609 -0.337 1.933 1.00 0.00 C ATOM 256 O LYS A 15 -3.939 -0.589 0.766 1.00 0.00 O ATOM 257 CB LYS A 15 -1.514 1.043 1.937 1.00 0.00 C ATOM 258 CG LYS A 15 -1.859 2.187 2.872 1.00 0.00 C ATOM 259 CD LYS A 15 -1.214 3.488 2.421 1.00 0.00 C ATOM 260 CE LYS A 15 -1.341 4.581 3.482 1.00 0.00 C ATOM 261 NZ LYS A 15 -2.745 4.880 3.846 1.00 0.00 N ATOM 0 H LYS A 15 -1.080 -1.137 0.743 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.047 -0.406 3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.430 0.929 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.837 1.303 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.941 2.311 2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.527 1.946 3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.160 3.315 2.202 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.681 3.824 1.495 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.798 4.275 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.866 5.491 3.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.768 5.674 4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.279 5.135 2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.176 4.042 4.286 1.00 0.00 H new ATOM 275 N CYS A 16 -4.478 -0.128 2.878 1.00 0.00 N ATOM 276 CA CYS A 16 -5.888 -0.183 2.611 1.00 0.00 C ATOM 277 C CYS A 16 -6.556 1.151 2.837 1.00 0.00 C ATOM 278 O CYS A 16 -6.568 1.674 3.951 1.00 0.00 O ATOM 279 CB CYS A 16 -6.568 -1.268 3.454 1.00 0.00 C ATOM 280 SG CYS A 16 -6.033 -2.969 3.076 1.00 0.00 S ATOM 0 H CYS A 16 -4.235 0.083 3.846 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.002 -0.438 1.557 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.374 -1.066 4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.646 -1.200 3.309 1.00 0.00 H new ATOM 285 N ARG A 17 -7.081 1.717 1.789 1.00 0.00 N ATOM 286 CA ARG A 17 -7.854 2.921 1.889 1.00 0.00 C ATOM 287 C ARG A 17 -9.289 2.487 1.991 1.00 0.00 C ATOM 288 O ARG A 17 -9.936 2.181 0.977 1.00 0.00 O ATOM 289 CB ARG A 17 -7.653 3.822 0.674 1.00 0.00 C ATOM 290 CG ARG A 17 -8.443 5.121 0.734 1.00 0.00 C ATOM 291 CD ARG A 17 -8.252 5.913 -0.529 1.00 0.00 C ATOM 292 NE ARG A 17 -9.006 7.170 -0.539 1.00 0.00 N ATOM 293 CZ ARG A 17 -9.145 7.946 -1.619 1.00 0.00 C ATOM 294 NH1 ARG A 17 -8.583 7.589 -2.773 1.00 0.00 N ATOM 295 NH2 ARG A 17 -9.843 9.073 -1.551 1.00 0.00 N ATOM 0 H ARG A 17 -6.985 1.356 0.840 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.545 3.505 2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.593 4.057 0.579 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.940 3.275 -0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.501 4.903 0.877 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.120 5.710 1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.192 6.131 -0.657 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.558 5.306 -1.381 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.451 7.470 0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.047 6.724 -2.833 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.689 8.181 -3.597 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.277 9.352 -0.671 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.945 9.660 -2.379 1.00 0.00 H new