USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 9 CYS SG : rot -166:sc= -17.5! USER MOD Set 1.2: B 9 CYS SG : rot 64:sc= -33.2! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= -0.003 (180deg=-0.0407) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= 0.0978 (180deg=-0.121) USER MOD Single : B 1 VAL N :NH3+ -163:sc= -0.028 (180deg=-0.441) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 7.131 3.488 -5.215 1.00 54.52 N ATOM 59 CA TRP A 5 7.247 3.813 -6.632 1.00 43.13 C ATOM 60 C TRP A 5 7.952 5.151 -6.828 1.00 62.21 C ATOM 61 O TRP A 5 7.348 6.212 -6.670 1.00 72.30 O ATOM 62 CB TRP A 5 5.864 3.851 -7.283 1.00 52.55 C ATOM 63 CG TRP A 5 4.961 2.747 -6.825 1.00 33.30 C ATOM 64 CD1 TRP A 5 3.672 2.869 -6.389 1.00 42.12 C ATOM 65 CD2 TRP A 5 5.279 1.353 -6.755 1.00 62.32 C ATOM 66 NE1 TRP A 5 3.171 1.635 -6.053 1.00 35.13 N ATOM 67 CE2 TRP A 5 4.136 0.688 -6.269 1.00 64.00 C ATOM 68 CE3 TRP A 5 6.418 0.601 -7.058 1.00 74.10 C ATOM 69 CZ2 TRP A 5 4.102 -0.691 -6.079 1.00 2.24 C ATOM 70 CZ3 TRP A 5 6.382 -0.767 -6.868 1.00 62.42 C ATOM 71 CH2 TRP A 5 5.231 -1.402 -6.383 1.00 71.01 C ATOM 0 HA TRP A 5 7.844 3.036 -7.109 1.00 43.13 H new ATOM 0 HB2 TRP A 5 5.394 4.810 -7.064 1.00 52.55 H new ATOM 0 HB3 TRP A 5 5.978 3.792 -8.365 1.00 52.55 H new ATOM 0 HD1 TRP A 5 3.127 3.799 -6.319 1.00 42.12 H new ATOM 0 HE1 TRP A 5 2.232 1.453 -5.700 1.00 35.13 H new ATOM 0 HE3 TRP A 5 7.310 1.081 -7.434 1.00 74.10 H new ATOM 0 HZ2 TRP A 5 3.216 -1.182 -5.705 1.00 2.24 H new ATOM 0 HZ3 TRP A 5 7.257 -1.357 -7.097 1.00 62.42 H new ATOM 0 HH2 TRP A 5 5.235 -2.473 -6.246 1.00 71.01 H new ATOM 82 N LYS A 6 9.234 5.094 -7.173 1.00 40.34 N ATOM 83 CA LYS A 6 10.022 6.301 -7.393 1.00 12.44 C ATOM 84 C LYS A 6 10.350 6.476 -8.872 1.00 54.10 C ATOM 85 O LYS A 6 9.452 6.604 -9.705 1.00 43.42 O ATOM 86 CB LYS A 6 11.315 6.247 -6.576 1.00 31.31 C ATOM 87 CG LYS A 6 11.084 6.160 -5.077 1.00 65.01 C ATOM 88 CD LYS A 6 11.906 5.046 -4.450 1.00 44.40 C ATOM 89 CE LYS A 6 13.379 5.417 -4.372 1.00 5.00 C ATOM 90 NZ LYS A 6 14.074 4.701 -3.266 1.00 14.42 N ATOM 0 H LYS A 6 9.750 4.224 -7.306 1.00 40.34 H new ATOM 0 HA LYS A 6 9.429 7.155 -7.067 1.00 12.44 H new ATOM 0 HB2 LYS A 6 11.901 5.385 -6.895 1.00 31.31 H new ATOM 0 HB3 LYS A 6 11.909 7.135 -6.793 1.00 31.31 H new ATOM 0 HG2 LYS A 6 11.344 7.111 -4.612 1.00 65.01 H new ATOM 0 HG3 LYS A 6 10.026 5.988 -4.880 1.00 65.01 H new ATOM 0 HD2 LYS A 6 11.530 4.834 -3.449 1.00 44.40 H new ATOM 0 HD3 LYS A 6 11.790 4.133 -5.035 1.00 44.40 H new ATOM 0 HE2 LYS A 6 13.864 5.180 -5.319 1.00 5.00 H new ATOM 0 HE3 LYS A 6 13.475 6.493 -4.225 1.00 5.00 H new ATOM 0 HZ1 LYS A 6 15.075 4.981 -3.246 1.00 14.42 H new ATOM 0 HZ2 LYS A 6 13.628 4.947 -2.359 1.00 14.42 H new ATOM 0 HZ3 LYS A 6 14.005 3.675 -3.419 1.00 14.42 H new ATOM 104 N ARG A 7 11.640 6.479 -9.191 1.00 74.44 N ATOM 105 CA ARG A 7 12.085 6.637 -10.571 1.00 11.14 C ATOM 106 C ARG A 7 12.115 5.292 -11.290 1.00 70.11 C ATOM 107 O ARG A 7 11.191 4.949 -12.028 1.00 40.32 O ATOM 108 CB ARG A 7 13.473 7.280 -10.610 1.00 74.12 C ATOM 109 CG ARG A 7 13.458 8.777 -10.350 1.00 11.33 C ATOM 110 CD ARG A 7 13.754 9.092 -8.892 1.00 30.03 C ATOM 111 NE ARG A 7 14.601 10.273 -8.748 1.00 24.32 N ATOM 112 CZ ARG A 7 14.728 10.953 -7.614 1.00 34.12 C ATOM 113 NH1 ARG A 7 14.065 10.571 -6.531 1.00 10.33 N ATOM 114 NH2 ARG A 7 15.518 12.017 -7.562 1.00 3.33 N ATOM 0 H ARG A 7 12.395 6.374 -8.513 1.00 74.44 H new ATOM 0 HA ARG A 7 11.376 7.287 -11.084 1.00 11.14 H new ATOM 0 HB2 ARG A 7 14.109 6.797 -9.868 1.00 74.12 H new ATOM 0 HB3 ARG A 7 13.923 7.094 -11.585 1.00 74.12 H new ATOM 0 HG2 ARG A 7 14.196 9.265 -10.986 1.00 11.33 H new ATOM 0 HG3 ARG A 7 12.484 9.185 -10.621 1.00 11.33 H new ATOM 0 HD2 ARG A 7 12.817 9.251 -8.358 1.00 30.03 H new ATOM 0 HD3 ARG A 7 14.244 8.236 -8.428 1.00 30.03 H new ATOM 0 HE ARG A 7 15.124 10.593 -9.563 1.00 24.32 H new ATOM 0 HH11 ARG A 7 13.456 9.754 -6.568 1.00 10.33 H new ATOM 0 HH12 ARG A 7 14.164 11.095 -5.661 1.00 10.33 H new ATOM 0 HH21 ARG A 7 16.029 12.314 -8.393 1.00 3.33 H new ATOM 0 HH22 ARG A 7 15.615 12.538 -6.691 1.00 3.33 H new ATOM 128 N LYS A 8 13.183 4.533 -11.071 1.00 4.15 N ATOM 129 CA LYS A 8 13.335 3.225 -11.696 1.00 61.05 C ATOM 130 C LYS A 8 12.262 2.259 -11.205 1.00 23.35 C ATOM 131 O LYS A 8 12.503 1.454 -10.304 1.00 13.22 O ATOM 132 CB LYS A 8 14.724 2.654 -11.402 1.00 42.14 C ATOM 133 CG LYS A 8 15.768 3.027 -12.441 1.00 54.51 C ATOM 134 CD LYS A 8 16.284 4.441 -12.230 1.00 22.33 C ATOM 135 CE LYS A 8 17.217 4.520 -11.031 1.00 20.30 C ATOM 136 NZ LYS A 8 16.613 5.288 -9.908 1.00 11.34 N ATOM 0 H LYS A 8 13.957 4.802 -10.464 1.00 4.15 H new ATOM 0 HA LYS A 8 13.221 3.350 -12.773 1.00 61.05 H new ATOM 0 HB2 LYS A 8 15.054 3.008 -10.425 1.00 42.14 H new ATOM 0 HB3 LYS A 8 14.656 1.568 -11.342 1.00 42.14 H new ATOM 0 HG2 LYS A 8 16.600 2.324 -12.391 1.00 54.51 H new ATOM 0 HG3 LYS A 8 15.337 2.941 -13.438 1.00 54.51 H new ATOM 0 HD2 LYS A 8 16.810 4.775 -13.124 1.00 22.33 H new ATOM 0 HD3 LYS A 8 15.443 5.118 -12.083 1.00 22.33 H new ATOM 0 HE2 LYS A 8 17.460 3.513 -10.693 1.00 20.30 H new ATOM 0 HE3 LYS A 8 18.154 4.990 -11.330 1.00 20.30 H new ATOM 0 HZ1 LYS A 8 17.362 5.596 -9.256 1.00 11.34 H new ATOM 0 HZ2 LYS A 8 16.117 6.121 -10.284 1.00 11.34 H new ATOM 0 HZ3 LYS A 8 15.937 4.684 -9.398 1.00 11.34 H new ATOM 150 N CYS A 9 11.078 2.342 -11.802 1.00 44.11 N ATOM 151 CA CYS A 9 9.969 1.475 -11.426 1.00 74.20 C ATOM 152 C CYS A 9 10.453 0.050 -11.173 1.00 2.10 C ATOM 153 O CYS A 9 10.717 -0.716 -12.100 1.00 34.53 O ATOM 154 CB CYS A 9 8.900 1.475 -12.521 1.00 61.21 C ATOM 155 SG CYS A 9 9.571 1.529 -14.214 1.00 55.30 S ATOM 0 H CYS A 9 10.862 3.002 -12.549 1.00 44.11 H new ATOM 0 HA CYS A 9 9.535 1.862 -10.504 1.00 74.20 H new ATOM 0 HB2 CYS A 9 8.285 0.582 -12.414 1.00 61.21 H new ATOM 0 HB3 CYS A 9 8.244 2.333 -12.374 1.00 61.21 H new ATOM 0 HG CYS A 9 8.621 1.830 -15.048 1.00 55.30 H new ATOM 160 N PRO A 10 10.574 -0.314 -9.888 1.00 32.32 N ATOM 161 CA PRO A 10 11.026 -1.648 -9.482 1.00 62.33 C ATOM 162 C PRO A 10 9.997 -2.729 -9.794 1.00 33.21 C ATOM 163 O PRO A 10 10.317 -3.747 -10.409 1.00 70.20 O ATOM 164 CB PRO A 10 11.218 -1.513 -7.970 1.00 24.23 C ATOM 165 CG PRO A 10 10.306 -0.406 -7.569 1.00 52.13 C ATOM 166 CD PRO A 10 10.277 0.548 -8.731 1.00 62.05 C ATOM 0 HA PRO A 10 11.927 -1.952 -10.014 1.00 62.33 H new ATOM 0 HB2 PRO A 10 10.966 -2.440 -7.455 1.00 24.23 H new ATOM 0 HB3 PRO A 10 12.254 -1.282 -7.722 1.00 24.23 H new ATOM 0 HG2 PRO A 10 9.307 -0.783 -7.349 1.00 52.13 H new ATOM 0 HG3 PRO A 10 10.666 0.089 -6.667 1.00 52.13 H new ATOM 0 HD2 PRO A 10 9.305 1.032 -8.829 1.00 62.05 H new ATOM 0 HD3 PRO A 10 11.018 1.340 -8.619 1.00 62.05 H new ATOM 174 N LEU A 11 8.760 -2.502 -9.367 1.00 34.04 N ATOM 175 CA LEU A 11 7.682 -3.457 -9.601 1.00 12.13 C ATOM 176 C LEU A 11 6.762 -2.976 -10.718 1.00 73.23 C ATOM 177 O LEU A 11 6.694 -3.586 -11.786 1.00 14.40 O ATOM 178 CB LEU A 11 6.876 -3.671 -8.318 1.00 63.32 C ATOM 179 CG LEU A 11 6.052 -4.957 -8.250 1.00 60.43 C ATOM 180 CD1 LEU A 11 5.724 -5.306 -6.807 1.00 0.32 C ATOM 181 CD2 LEU A 11 4.778 -4.818 -9.070 1.00 54.11 C ATOM 0 H LEU A 11 8.478 -1.665 -8.857 1.00 34.04 H new ATOM 0 HA LEU A 11 8.128 -4.404 -9.905 1.00 12.13 H new ATOM 0 HB2 LEU A 11 7.565 -3.660 -7.474 1.00 63.32 H new ATOM 0 HB3 LEU A 11 6.202 -2.824 -8.191 1.00 63.32 H new ATOM 0 HG LEU A 11 6.645 -5.768 -8.672 1.00 60.43 H new ATOM 0 HD11 LEU A 11 5.137 -6.224 -6.779 1.00 0.32 H new ATOM 0 HD12 LEU A 11 6.649 -5.449 -6.248 1.00 0.32 H new ATOM 0 HD13 LEU A 11 5.151 -4.495 -6.358 1.00 0.32 H new ATOM 0 HD21 LEU A 11 4.204 -5.743 -9.010 1.00 54.11 H new ATOM 0 HD22 LEU A 11 4.181 -3.994 -8.678 1.00 54.11 H new ATOM 0 HD23 LEU A 11 5.035 -4.617 -10.110 1.00 54.11 H new ATOM 193 N PHE A 12 6.057 -1.878 -10.466 1.00 73.32 N ATOM 194 CA PHE A 12 5.141 -1.315 -11.452 1.00 4.55 C ATOM 195 C PHE A 12 5.893 -0.881 -12.707 1.00 10.24 C ATOM 196 O PHE A 12 6.171 0.302 -12.900 1.00 13.04 O ATOM 197 CB PHE A 12 4.389 -0.122 -10.856 1.00 70.45 C ATOM 198 CG PHE A 12 5.208 1.135 -10.799 1.00 40.31 C ATOM 199 CD1 PHE A 12 6.400 1.170 -10.094 1.00 21.13 C ATOM 200 CD2 PHE A 12 4.786 2.283 -11.450 1.00 55.11 C ATOM 201 CE1 PHE A 12 7.156 2.326 -10.039 1.00 64.51 C ATOM 202 CE2 PHE A 12 5.538 3.441 -11.399 1.00 52.44 C ATOM 203 CZ PHE A 12 6.724 3.463 -10.692 1.00 40.11 C ATOM 0 H PHE A 12 6.102 -1.361 -9.588 1.00 73.32 H new ATOM 0 HA PHE A 12 4.423 -2.087 -11.729 1.00 4.55 H new ATOM 0 HB2 PHE A 12 3.493 0.064 -11.447 1.00 70.45 H new ATOM 0 HB3 PHE A 12 4.059 -0.377 -9.849 1.00 70.45 H new ATOM 0 HD1 PHE A 12 6.743 0.283 -9.581 1.00 21.13 H new ATOM 0 HD2 PHE A 12 3.859 2.273 -12.004 1.00 55.11 H new ATOM 0 HE1 PHE A 12 8.083 2.340 -9.486 1.00 64.51 H new ATOM 0 HE2 PHE A 12 5.198 4.329 -11.912 1.00 52.44 H new ATOM 0 HZ PHE A 12 7.312 4.368 -10.650 1.00 40.11 H new ATOM 213 N GLY A 13 6.220 -1.849 -13.558 1.00 1.23 N ATOM 214 CA GLY A 13 6.937 -1.548 -14.783 1.00 60.10 C ATOM 215 C GLY A 13 6.263 -2.134 -16.008 1.00 31.02 C ATOM 216 O GLY A 13 5.177 -1.702 -16.395 1.00 11.02 O ATOM 0 H GLY A 13 6.001 -2.836 -13.421 1.00 1.23 H new ATOM 0 HA2 GLY A 13 7.016 -0.467 -14.898 1.00 60.10 H new ATOM 0 HA3 GLY A 13 7.953 -1.936 -14.710 1.00 60.10 H new ATOM 220 N LYS A 14 6.908 -3.120 -16.622 1.00 22.15 N ATOM 221 CA LYS A 14 6.366 -3.767 -17.810 1.00 53.24 C ATOM 222 C LYS A 14 4.890 -4.103 -17.621 1.00 70.32 C ATOM 223 O LYS A 14 4.142 -4.226 -18.590 1.00 62.43 O ATOM 224 CB LYS A 14 7.153 -5.040 -18.128 1.00 3.11 C ATOM 225 CG LYS A 14 8.605 -4.782 -18.493 1.00 52.14 C ATOM 226 CD LYS A 14 8.721 -3.885 -19.714 1.00 44.32 C ATOM 227 CE LYS A 14 10.174 -3.668 -20.110 1.00 71.31 C ATOM 228 NZ LYS A 14 10.986 -3.148 -18.976 1.00 4.02 N ATOM 0 H LYS A 14 7.808 -3.489 -16.316 1.00 22.15 H new ATOM 0 HA LYS A 14 6.459 -3.072 -18.645 1.00 53.24 H new ATOM 0 HB2 LYS A 14 7.117 -5.705 -17.265 1.00 3.11 H new ATOM 0 HB3 LYS A 14 6.667 -5.561 -18.953 1.00 3.11 H new ATOM 0 HG2 LYS A 14 9.116 -4.318 -17.650 1.00 52.14 H new ATOM 0 HG3 LYS A 14 9.106 -5.730 -18.688 1.00 52.14 H new ATOM 0 HD2 LYS A 14 8.178 -4.331 -20.547 1.00 44.32 H new ATOM 0 HD3 LYS A 14 8.252 -2.923 -19.506 1.00 44.32 H new ATOM 0 HE2 LYS A 14 10.599 -4.609 -20.460 1.00 71.31 H new ATOM 0 HE3 LYS A 14 10.223 -2.967 -20.943 1.00 71.31 H new ATOM 0 HZ1 LYS A 14 11.908 -2.823 -19.330 1.00 4.02 H new ATOM 0 HZ2 LYS A 14 10.487 -2.353 -18.528 1.00 4.02 H new ATOM 0 HZ3 LYS A 14 11.131 -3.904 -18.277 1.00 4.02 H new ATOM 242 N GLY A 15 4.477 -4.249 -16.366 1.00 30.53 N ATOM 243 CA GLY A 15 3.092 -4.569 -16.073 1.00 10.22 C ATOM 244 C GLY A 15 2.123 -3.825 -16.970 1.00 41.51 C ATOM 245 O GLY A 15 1.050 -4.332 -17.292 1.00 53.23 O ATOM 0 H GLY A 15 5.077 -4.151 -15.547 1.00 30.53 H new ATOM 0 HA2 GLY A 15 2.938 -5.642 -16.188 1.00 10.22 H new ATOM 0 HA3 GLY A 15 2.879 -4.326 -15.032 1.00 10.22 H new ATOM 249 N GLY A 16 2.502 -2.616 -17.374 1.00 10.42 N ATOM 250 CA GLY A 16 1.647 -1.819 -18.234 1.00 14.22 C ATOM 251 C GLY A 16 1.825 -2.155 -19.701 1.00 44.31 C ATOM 252 O GLY A 16 0.864 -2.493 -20.389 1.00 75.43 O ATOM 0 H GLY A 16 3.386 -2.175 -17.121 1.00 10.42 H new ATOM 0 HA2 GLY A 16 0.606 -1.976 -17.952 1.00 14.22 H new ATOM 0 HA3 GLY A 16 1.864 -0.762 -18.078 1.00 14.22 H new ATOM 257 N VAL B 1 7.609 -1.847 -28.864 1.00 25.34 N ATOM 258 CA VAL B 1 7.592 -1.002 -27.676 1.00 1.12 C ATOM 259 C VAL B 1 6.737 0.241 -27.898 1.00 62.40 C ATOM 260 O VAL B 1 6.680 0.777 -29.004 1.00 1.52 O ATOM 261 CB VAL B 1 9.015 -0.568 -27.275 1.00 34.01 C ATOM 262 CG1 VAL B 1 8.974 0.319 -26.040 1.00 3.10 C ATOM 263 CG2 VAL B 1 9.896 -1.785 -27.038 1.00 73.35 C ATOM 0 H1 VAL B 1 7.942 -2.798 -28.609 1.00 25.34 H new ATOM 0 H2 VAL B 1 6.649 -1.911 -29.258 1.00 25.34 H new ATOM 0 H3 VAL B 1 8.248 -1.435 -29.574 1.00 25.34 H new ATOM 0 HA VAL B 1 7.161 -1.597 -26.871 1.00 1.12 H new ATOM 0 HB VAL B 1 9.445 0.009 -28.094 1.00 34.01 H new ATOM 0 HG11 VAL B 1 9.988 0.616 -25.771 1.00 3.10 H new ATOM 0 HG12 VAL B 1 8.379 1.208 -26.250 1.00 3.10 H new ATOM 0 HG13 VAL B 1 8.525 -0.230 -25.212 1.00 3.10 H new ATOM 0 HG21 VAL B 1 10.897 -1.460 -26.756 1.00 73.35 H new ATOM 0 HG22 VAL B 1 9.472 -2.391 -26.237 1.00 73.35 H new ATOM 0 HG23 VAL B 1 9.951 -2.378 -27.951 1.00 73.35 H new ATOM 273 N ALA B 2 6.074 0.693 -26.839 1.00 1.11 N ATOM 274 CA ALA B 2 5.224 1.874 -26.917 1.00 52.43 C ATOM 275 C ALA B 2 6.059 3.148 -26.992 1.00 40.01 C ATOM 276 O ALA B 2 6.083 3.827 -28.019 1.00 72.51 O ATOM 277 CB ALA B 2 4.283 1.927 -25.723 1.00 53.50 C ATOM 0 H ALA B 2 6.109 0.259 -25.917 1.00 1.11 H new ATOM 0 HA ALA B 2 4.632 1.805 -27.829 1.00 52.43 H new ATOM 0 HB1 ALA B 2 3.654 2.814 -25.795 1.00 53.50 H new ATOM 0 HB2 ALA B 2 3.655 1.036 -25.715 1.00 53.50 H new ATOM 0 HB3 ALA B 2 4.865 1.968 -24.802 1.00 53.50 H new ATOM 283 N ARG B 3 6.742 3.467 -25.898 1.00 2.22 N ATOM 284 CA ARG B 3 7.577 4.661 -25.839 1.00 62.14 C ATOM 285 C ARG B 3 9.032 4.294 -25.560 1.00 72.23 C ATOM 286 O ARG B 3 9.647 3.538 -26.311 1.00 30.10 O ATOM 287 CB ARG B 3 7.065 5.615 -24.759 1.00 54.44 C ATOM 288 CG ARG B 3 5.625 6.056 -24.969 1.00 61.12 C ATOM 289 CD ARG B 3 5.434 6.705 -26.331 1.00 1.42 C ATOM 290 NE ARG B 3 6.312 7.858 -26.515 1.00 54.23 N ATOM 291 CZ ARG B 3 6.353 8.579 -27.630 1.00 40.30 C ATOM 292 NH1 ARG B 3 5.570 8.269 -28.654 1.00 63.51 N ATOM 293 NH2 ARG B 3 7.178 9.614 -27.722 1.00 3.32 N ATOM 0 H ARG B 3 6.734 2.915 -25.040 1.00 2.22 H new ATOM 0 HA ARG B 3 7.525 5.158 -26.808 1.00 62.14 H new ATOM 0 HB2 ARG B 3 7.149 5.129 -23.787 1.00 54.44 H new ATOM 0 HB3 ARG B 3 7.706 6.496 -24.731 1.00 54.44 H new ATOM 0 HG2 ARG B 3 4.963 5.195 -24.879 1.00 61.12 H new ATOM 0 HG3 ARG B 3 5.341 6.760 -24.186 1.00 61.12 H new ATOM 0 HD2 ARG B 3 5.630 5.971 -27.113 1.00 1.42 H new ATOM 0 HD3 ARG B 3 4.396 7.018 -26.441 1.00 1.42 H new ATOM 0 HE ARG B 3 6.927 8.124 -25.746 1.00 54.23 H new ATOM 0 HH11 ARG B 3 4.934 7.475 -28.587 1.00 63.51 H new ATOM 0 HH12 ARG B 3 5.604 8.825 -29.509 1.00 63.51 H new ATOM 0 HH21 ARG B 3 7.781 9.857 -26.936 1.00 3.32 H new ATOM 0 HH22 ARG B 3 7.209 10.167 -28.579 1.00 3.32 H new ATOM 307 N GLY B 4 9.576 4.836 -24.475 1.00 32.33 N ATOM 308 CA GLY B 4 10.954 4.554 -24.116 1.00 54.21 C ATOM 309 C GLY B 4 11.102 4.143 -22.665 1.00 24.42 C ATOM 310 O GLY B 4 11.435 4.964 -21.811 1.00 1.42 O ATOM 0 H GLY B 4 9.087 5.465 -23.838 1.00 32.33 H new ATOM 0 HA2 GLY B 4 11.338 3.760 -24.756 1.00 54.21 H new ATOM 0 HA3 GLY B 4 11.563 5.438 -24.304 1.00 54.21 H new ATOM 314 N TRP B 5 10.854 2.868 -22.385 1.00 1.53 N ATOM 315 CA TRP B 5 10.961 2.350 -21.026 1.00 13.04 C ATOM 316 C TRP B 5 12.321 2.682 -20.421 1.00 54.34 C ATOM 317 O TRP B 5 13.307 1.987 -20.665 1.00 74.54 O ATOM 318 CB TRP B 5 10.741 0.836 -21.016 1.00 51.44 C ATOM 319 CG TRP B 5 9.601 0.396 -21.885 1.00 4.40 C ATOM 320 CD1 TRP B 5 9.530 -0.749 -22.625 1.00 33.43 C ATOM 321 CD2 TRP B 5 8.372 1.096 -22.105 1.00 51.11 C ATOM 322 NE1 TRP B 5 8.330 -0.804 -23.292 1.00 35.05 N ATOM 323 CE2 TRP B 5 7.601 0.316 -22.989 1.00 31.32 C ATOM 324 CE3 TRP B 5 7.846 2.305 -21.640 1.00 62.43 C ATOM 325 CZ2 TRP B 5 6.335 0.707 -23.416 1.00 11.11 C ATOM 326 CZ3 TRP B 5 6.590 2.692 -22.065 1.00 73.34 C ATOM 327 CH2 TRP B 5 5.845 1.895 -22.945 1.00 70.11 C ATOM 0 H TRP B 5 10.578 2.175 -23.080 1.00 1.53 H new ATOM 0 HA TRP B 5 10.189 2.827 -20.421 1.00 13.04 H new ATOM 0 HB2 TRP B 5 11.654 0.341 -21.348 1.00 51.44 H new ATOM 0 HB3 TRP B 5 10.556 0.510 -19.993 1.00 51.44 H new ATOM 0 HD1 TRP B 5 10.303 -1.501 -22.678 1.00 33.43 H new ATOM 0 HE1 TRP B 5 8.030 -1.556 -23.912 1.00 35.05 H new ATOM 0 HE3 TRP B 5 8.412 2.925 -20.961 1.00 62.43 H new ATOM 0 HZ2 TRP B 5 5.760 0.095 -24.095 1.00 11.11 H new ATOM 0 HZ3 TRP B 5 6.175 3.625 -21.713 1.00 73.34 H new ATOM 0 HH2 TRP B 5 4.865 2.225 -23.257 1.00 70.11 H new ATOM 338 N LYS B 6 12.367 3.750 -19.632 1.00 24.35 N ATOM 339 CA LYS B 6 13.606 4.174 -18.990 1.00 43.15 C ATOM 340 C LYS B 6 13.455 4.192 -17.473 1.00 23.13 C ATOM 341 O LYS B 6 13.186 3.162 -16.854 1.00 53.04 O ATOM 342 CB LYS B 6 14.013 5.562 -19.489 1.00 43.44 C ATOM 343 CG LYS B 6 14.255 5.624 -20.988 1.00 33.42 C ATOM 344 CD LYS B 6 13.679 6.892 -21.594 1.00 13.30 C ATOM 345 CE LYS B 6 14.645 8.060 -21.465 1.00 13.11 C ATOM 346 NZ LYS B 6 13.981 9.363 -21.750 1.00 24.42 N ATOM 0 H LYS B 6 11.561 4.338 -19.422 1.00 24.35 H new ATOM 0 HA LYS B 6 14.385 3.457 -19.251 1.00 43.15 H new ATOM 0 HB2 LYS B 6 13.233 6.276 -19.226 1.00 43.44 H new ATOM 0 HB3 LYS B 6 14.919 5.874 -18.970 1.00 43.44 H new ATOM 0 HG2 LYS B 6 15.326 5.579 -21.187 1.00 33.42 H new ATOM 0 HG3 LYS B 6 13.805 4.754 -21.466 1.00 33.42 H new ATOM 0 HD2 LYS B 6 13.450 6.722 -22.646 1.00 13.30 H new ATOM 0 HD3 LYS B 6 12.740 7.139 -21.099 1.00 13.30 H new ATOM 0 HE2 LYS B 6 15.062 8.077 -20.458 1.00 13.11 H new ATOM 0 HE3 LYS B 6 15.479 7.919 -22.153 1.00 13.11 H new ATOM 0 HZ1 LYS B 6 14.672 10.134 -21.652 1.00 24.42 H new ATOM 0 HZ2 LYS B 6 13.605 9.356 -22.720 1.00 24.42 H new ATOM 0 HZ3 LYS B 6 13.201 9.510 -21.078 1.00 24.42 H new ATOM 360 N ARG B 7 13.629 5.368 -16.879 1.00 43.10 N ATOM 361 CA ARG B 7 13.512 5.519 -15.434 1.00 11.23 C ATOM 362 C ARG B 7 12.059 5.750 -15.027 1.00 44.45 C ATOM 363 O ARG B 7 11.367 4.825 -14.604 1.00 32.23 O ATOM 364 CB ARG B 7 14.380 6.682 -14.949 1.00 14.10 C ATOM 365 CG ARG B 7 15.871 6.401 -15.024 1.00 5.42 C ATOM 366 CD ARG B 7 16.509 7.091 -16.220 1.00 11.22 C ATOM 367 NE ARG B 7 17.963 6.957 -16.218 1.00 41.10 N ATOM 368 CZ ARG B 7 18.762 7.602 -17.061 1.00 74.03 C ATOM 369 NH1 ARG B 7 18.249 8.422 -17.969 1.00 25.31 N ATOM 370 NH2 ARG B 7 20.075 7.428 -16.997 1.00 65.24 N ATOM 0 H ARG B 7 13.852 6.230 -17.376 1.00 43.10 H new ATOM 0 HA ARG B 7 13.859 4.597 -14.968 1.00 11.23 H new ATOM 0 HB2 ARG B 7 14.155 7.566 -15.546 1.00 14.10 H new ATOM 0 HB3 ARG B 7 14.115 6.917 -13.918 1.00 14.10 H new ATOM 0 HG2 ARG B 7 16.353 6.741 -14.107 1.00 5.42 H new ATOM 0 HG3 ARG B 7 16.037 5.326 -15.092 1.00 5.42 H new ATOM 0 HD2 ARG B 7 16.107 6.667 -17.140 1.00 11.22 H new ATOM 0 HD3 ARG B 7 16.242 8.148 -16.213 1.00 11.22 H new ATOM 0 HE ARG B 7 18.389 6.334 -15.532 1.00 41.10 H new ATOM 0 HH11 ARG B 7 17.239 8.558 -18.021 1.00 25.31 H new ATOM 0 HH12 ARG B 7 18.864 8.916 -18.615 1.00 25.31 H new ATOM 0 HH21 ARG B 7 20.473 6.798 -16.300 1.00 65.24 H new ATOM 0 HH22 ARG B 7 20.687 7.924 -17.645 1.00 65.24 H new ATOM 384 N LYS B 8 11.604 6.992 -15.159 1.00 61.31 N ATOM 385 CA LYS B 8 10.234 7.346 -14.807 1.00 43.10 C ATOM 386 C LYS B 8 9.237 6.626 -15.709 1.00 40.33 C ATOM 387 O LYS B 8 8.715 7.207 -16.662 1.00 33.44 O ATOM 388 CB LYS B 8 10.034 8.860 -14.913 1.00 30.41 C ATOM 389 CG LYS B 8 10.307 9.601 -13.616 1.00 12.42 C ATOM 390 CD LYS B 8 11.797 9.775 -13.376 1.00 1.42 C ATOM 391 CE LYS B 8 12.094 11.065 -12.626 1.00 50.10 C ATOM 392 NZ LYS B 8 12.688 12.100 -13.517 1.00 2.24 N ATOM 0 H LYS B 8 12.164 7.770 -15.507 1.00 61.31 H new ATOM 0 HA LYS B 8 10.057 7.033 -13.778 1.00 43.10 H new ATOM 0 HB2 LYS B 8 10.690 9.251 -15.690 1.00 30.41 H new ATOM 0 HB3 LYS B 8 9.010 9.062 -15.229 1.00 30.41 H new ATOM 0 HG2 LYS B 8 9.826 10.579 -13.646 1.00 12.42 H new ATOM 0 HG3 LYS B 8 9.865 9.054 -12.783 1.00 12.42 H new ATOM 0 HD2 LYS B 8 12.176 8.926 -12.807 1.00 1.42 H new ATOM 0 HD3 LYS B 8 12.322 9.779 -14.331 1.00 1.42 H new ATOM 0 HE2 LYS B 8 11.174 11.449 -12.186 1.00 50.10 H new ATOM 0 HE3 LYS B 8 12.778 10.858 -11.803 1.00 50.10 H new ATOM 0 HZ1 LYS B 8 12.876 12.964 -12.969 1.00 2.24 H new ATOM 0 HZ2 LYS B 8 13.579 11.743 -13.917 1.00 2.24 H new ATOM 0 HZ3 LYS B 8 12.024 12.317 -14.288 1.00 2.24 H new ATOM 406 N CYS B 9 8.976 5.360 -15.403 1.00 12.00 N ATOM 407 CA CYS B 9 8.040 4.561 -16.185 1.00 63.10 C ATOM 408 C CYS B 9 6.838 5.397 -16.615 1.00 61.40 C ATOM 409 O CYS B 9 5.906 5.631 -15.846 1.00 31.55 O ATOM 410 CB CYS B 9 7.571 3.350 -15.376 1.00 15.42 C ATOM 411 SG CYS B 9 8.905 2.197 -14.921 1.00 21.12 S ATOM 0 H CYS B 9 9.400 4.865 -14.618 1.00 12.00 H new ATOM 0 HA CYS B 9 8.557 4.213 -17.080 1.00 63.10 H new ATOM 0 HB2 CYS B 9 7.083 3.701 -14.467 1.00 15.42 H new ATOM 0 HB3 CYS B 9 6.820 2.810 -15.953 1.00 15.42 H new ATOM 0 HG CYS B 9 9.746 2.796 -14.131 1.00 21.12 H new ATOM 416 N PRO B 10 6.858 5.858 -17.874 1.00 63.14 N ATOM 417 CA PRO B 10 5.778 6.674 -18.436 1.00 33.20 C ATOM 418 C PRO B 10 4.496 5.874 -18.645 1.00 44.15 C ATOM 419 O PRO B 10 3.428 6.258 -18.168 1.00 53.13 O ATOM 420 CB PRO B 10 6.345 7.137 -19.780 1.00 72.12 C ATOM 421 CG PRO B 10 7.350 6.100 -20.145 1.00 30.41 C ATOM 422 CD PRO B 10 7.937 5.618 -18.847 1.00 64.12 C ATOM 0 HA PRO B 10 5.498 7.492 -17.772 1.00 33.20 H new ATOM 0 HB2 PRO B 10 5.562 7.213 -20.535 1.00 72.12 H new ATOM 0 HB3 PRO B 10 6.805 8.122 -19.698 1.00 72.12 H new ATOM 0 HG2 PRO B 10 6.884 5.280 -20.691 1.00 30.41 H new ATOM 0 HG3 PRO B 10 8.122 6.516 -20.792 1.00 30.41 H new ATOM 0 HD2 PRO B 10 8.207 4.563 -18.895 1.00 64.12 H new ATOM 0 HD3 PRO B 10 8.842 6.167 -18.587 1.00 64.12 H new ATOM 430 N LEU B 11 4.610 4.761 -19.361 1.00 31.40 N ATOM 431 CA LEU B 11 3.460 3.906 -19.633 1.00 73.43 C ATOM 432 C LEU B 11 3.505 2.643 -18.779 1.00 2.14 C ATOM 433 O LEU B 11 2.648 2.430 -17.921 1.00 52.20 O ATOM 434 CB LEU B 11 3.418 3.530 -21.116 1.00 11.43 C ATOM 435 CG LEU B 11 2.084 2.992 -21.634 1.00 61.24 C ATOM 436 CD1 LEU B 11 1.828 1.592 -21.097 1.00 2.43 C ATOM 437 CD2 LEU B 11 0.946 3.928 -21.253 1.00 65.23 C ATOM 0 H LEU B 11 5.487 4.430 -19.764 1.00 31.40 H new ATOM 0 HA LEU B 11 2.558 4.462 -19.379 1.00 73.43 H new ATOM 0 HB2 LEU B 11 3.684 4.410 -21.701 1.00 11.43 H new ATOM 0 HB3 LEU B 11 4.186 2.780 -21.302 1.00 11.43 H new ATOM 0 HG LEU B 11 2.134 2.938 -22.722 1.00 61.24 H new ATOM 0 HD11 LEU B 11 0.874 1.226 -21.476 1.00 2.43 H new ATOM 0 HD12 LEU B 11 2.628 0.926 -21.422 1.00 2.43 H new ATOM 0 HD13 LEU B 11 1.799 1.620 -20.008 1.00 2.43 H new ATOM 0 HD21 LEU B 11 0.005 3.529 -21.630 1.00 65.23 H new ATOM 0 HD22 LEU B 11 0.894 4.015 -20.168 1.00 65.23 H new ATOM 0 HD23 LEU B 11 1.123 4.912 -21.688 1.00 65.23 H new ATOM 449 N PHE B 12 4.512 1.809 -19.017 1.00 3.52 N ATOM 450 CA PHE B 12 4.671 0.568 -18.268 1.00 13.20 C ATOM 451 C PHE B 12 4.972 0.854 -16.800 1.00 31.44 C ATOM 452 O PHE B 12 6.106 0.706 -16.347 1.00 64.21 O ATOM 453 CB PHE B 12 5.791 -0.279 -18.875 1.00 1.11 C ATOM 454 CG PHE B 12 7.168 0.200 -18.512 1.00 71.42 C ATOM 455 CD1 PHE B 12 7.506 1.537 -18.638 1.00 44.24 C ATOM 456 CD2 PHE B 12 8.123 -0.688 -18.045 1.00 24.25 C ATOM 457 CE1 PHE B 12 8.773 1.980 -18.306 1.00 71.22 C ATOM 458 CE2 PHE B 12 9.391 -0.251 -17.710 1.00 64.32 C ATOM 459 CZ PHE B 12 9.716 1.085 -17.840 1.00 61.23 C ATOM 0 H PHE B 12 5.230 1.970 -19.723 1.00 3.52 H new ATOM 0 HA PHE B 12 3.734 0.014 -18.327 1.00 13.20 H new ATOM 0 HB2 PHE B 12 5.675 -1.311 -18.545 1.00 1.11 H new ATOM 0 HB3 PHE B 12 5.689 -0.278 -19.960 1.00 1.11 H new ATOM 0 HD1 PHE B 12 6.772 2.242 -19.000 1.00 44.24 H new ATOM 0 HD2 PHE B 12 7.874 -1.734 -17.941 1.00 24.25 H new ATOM 0 HE1 PHE B 12 9.025 3.025 -18.411 1.00 71.22 H new ATOM 0 HE2 PHE B 12 10.127 -0.954 -17.347 1.00 64.32 H new ATOM 0 HZ PHE B 12 10.706 1.429 -17.578 1.00 61.23 H new ATOM 469 N GLY B 13 3.946 1.264 -16.060 1.00 41.40 N ATOM 470 CA GLY B 13 4.121 1.565 -14.651 1.00 73.00 C ATOM 471 C GLY B 13 3.143 0.811 -13.772 1.00 14.31 C ATOM 472 O GLY B 13 3.291 -0.391 -13.554 1.00 32.31 O ATOM 0 H GLY B 13 2.997 1.393 -16.411 1.00 41.40 H new ATOM 0 HA2 GLY B 13 5.139 1.316 -14.353 1.00 73.00 H new ATOM 0 HA3 GLY B 13 3.996 2.636 -14.493 1.00 73.00 H new ATOM 476 N LYS B 14 2.140 1.519 -13.263 1.00 52.33 N ATOM 477 CA LYS B 14 1.133 0.911 -12.402 1.00 53.11 C ATOM 478 C LYS B 14 0.652 -0.416 -12.980 1.00 62.21 C ATOM 479 O LYS B 14 0.199 -1.295 -12.248 1.00 71.25 O ATOM 480 CB LYS B 14 -0.054 1.860 -12.221 1.00 51.34 C ATOM 481 CG LYS B 14 0.231 3.018 -11.280 1.00 51.15 C ATOM 482 CD LYS B 14 0.088 4.357 -11.985 1.00 23.03 C ATOM 483 CE LYS B 14 1.095 5.371 -11.464 1.00 22.14 C ATOM 484 NZ LYS B 14 0.429 6.506 -10.767 1.00 23.15 N ATOM 0 H LYS B 14 2.003 2.515 -13.432 1.00 52.33 H new ATOM 0 HA LYS B 14 1.590 0.720 -11.431 1.00 53.11 H new ATOM 0 HB2 LYS B 14 -0.343 2.256 -13.194 1.00 51.34 H new ATOM 0 HB3 LYS B 14 -0.905 1.295 -11.841 1.00 51.34 H new ATOM 0 HG2 LYS B 14 -0.454 2.977 -10.433 1.00 51.15 H new ATOM 0 HG3 LYS B 14 1.240 2.923 -10.879 1.00 51.15 H new ATOM 0 HD2 LYS B 14 0.228 4.222 -13.057 1.00 23.03 H new ATOM 0 HD3 LYS B 14 -0.923 4.739 -11.841 1.00 23.03 H new ATOM 0 HE2 LYS B 14 1.785 4.879 -10.779 1.00 22.14 H new ATOM 0 HE3 LYS B 14 1.689 5.753 -12.294 1.00 22.14 H new ATOM 0 HZ1 LYS B 14 1.149 7.175 -10.427 1.00 23.15 H new ATOM 0 HZ2 LYS B 14 -0.211 6.992 -11.428 1.00 23.15 H new ATOM 0 HZ3 LYS B 14 -0.117 6.145 -9.959 1.00 23.15 H new ATOM 498 N GLY B 15 0.756 -0.555 -14.298 1.00 42.25 N ATOM 499 CA GLY B 15 0.329 -1.778 -14.952 1.00 25.54 C ATOM 500 C GLY B 15 0.690 -3.017 -14.155 1.00 53.21 C ATOM 501 O GLY B 15 -0.028 -4.015 -14.188 1.00 71.43 O ATOM 0 H GLY B 15 1.129 0.158 -14.925 1.00 42.25 H new ATOM 0 HA2 GLY B 15 -0.750 -1.748 -15.103 1.00 25.54 H new ATOM 0 HA3 GLY B 15 0.787 -1.838 -15.939 1.00 25.54 H new ATOM 505 N GLY B 16 1.807 -2.953 -13.437 1.00 42.14 N ATOM 506 CA GLY B 16 2.243 -4.085 -12.641 1.00 10.13 C ATOM 507 C GLY B 16 1.305 -4.376 -11.486 1.00 23.31 C ATOM 508 O GLY B 16 1.733 -4.451 -10.334 1.00 70.42 O ATOM 0 H GLY B 16 2.418 -2.137 -13.392 1.00 42.14 H new ATOM 0 HA2 GLY B 16 2.315 -4.967 -13.278 1.00 10.13 H new ATOM 0 HA3 GLY B 16 3.243 -3.889 -12.253 1.00 10.13 H new