USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 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 -148:sc= -24! USER MOD Set 1.2: B 9 CYS SG : rot -84:sc= -17! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 VAL N :NH3+ -162:sc= -0.099 (180deg=-0.525) USER MOD Single : B 6 LYS NZ :NH3+ -152:sc= -0.0357 (180deg=-0.576) 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 7.476 3.533 -5.303 1.00 73.22 N ATOM 59 CA TRP A 5 7.534 3.839 -6.728 1.00 60.42 C ATOM 60 C TRP A 5 8.258 5.158 -6.973 1.00 21.14 C ATOM 61 O TRP A 5 7.683 6.234 -6.808 1.00 35.34 O ATOM 62 CB TRP A 5 6.123 3.900 -7.316 1.00 2.44 C ATOM 63 CG TRP A 5 5.218 2.822 -6.801 1.00 52.43 C ATOM 64 CD1 TRP A 5 3.954 2.980 -6.308 1.00 70.32 C ATOM 65 CD2 TRP A 5 5.508 1.422 -6.728 1.00 10.41 C ATOM 66 NE1 TRP A 5 3.441 1.762 -5.933 1.00 30.55 N ATOM 67 CE2 TRP A 5 4.374 0.790 -6.181 1.00 3.14 C ATOM 68 CE3 TRP A 5 6.614 0.641 -7.073 1.00 31.01 C ATOM 69 CZ2 TRP A 5 4.318 -0.585 -5.971 1.00 21.14 C ATOM 70 CZ3 TRP A 5 6.557 -0.724 -6.863 1.00 53.35 C ATOM 71 CH2 TRP A 5 5.415 -1.326 -6.317 1.00 43.34 C ATOM 0 HA TRP A 5 8.091 3.043 -7.222 1.00 60.42 H new ATOM 0 HB2 TRP A 5 5.684 4.872 -7.089 1.00 2.44 H new ATOM 0 HB3 TRP A 5 6.186 3.824 -8.402 1.00 2.44 H new ATOM 0 HD1 TRP A 5 3.435 3.923 -6.225 1.00 70.32 H new ATOM 0 HE1 TRP A 5 2.515 1.607 -5.534 1.00 30.55 H new ATOM 0 HE3 TRP A 5 7.498 1.096 -7.496 1.00 31.01 H new ATOM 0 HZ2 TRP A 5 3.439 -1.051 -5.550 1.00 21.14 H new ATOM 0 HZ3 TRP A 5 7.407 -1.337 -7.124 1.00 53.35 H new ATOM 0 HH2 TRP A 5 5.401 -2.395 -6.166 1.00 43.34 H new ATOM 82 N LYS A 6 9.524 5.069 -7.367 1.00 72.01 N ATOM 83 CA LYS A 6 10.327 6.256 -7.636 1.00 61.31 C ATOM 84 C LYS A 6 10.639 6.376 -9.124 1.00 72.24 C ATOM 85 O LYS A 6 9.735 6.518 -9.948 1.00 72.30 O ATOM 86 CB LYS A 6 11.629 6.208 -6.834 1.00 23.03 C ATOM 87 CG LYS A 6 11.417 6.200 -5.330 1.00 10.03 C ATOM 88 CD LYS A 6 12.268 5.139 -4.652 1.00 40.20 C ATOM 89 CE LYS A 6 11.893 4.976 -3.187 1.00 61.00 C ATOM 90 NZ LYS A 6 12.722 5.841 -2.303 1.00 13.33 N ATOM 0 H LYS A 6 10.016 4.187 -7.507 1.00 72.01 H new ATOM 0 HA LYS A 6 9.751 7.130 -7.332 1.00 61.31 H new ATOM 0 HB2 LYS A 6 12.188 5.317 -7.118 1.00 23.03 H new ATOM 0 HB3 LYS A 6 12.243 7.068 -7.101 1.00 23.03 H new ATOM 0 HG2 LYS A 6 11.663 7.180 -4.922 1.00 10.03 H new ATOM 0 HG3 LYS A 6 10.365 6.018 -5.111 1.00 10.03 H new ATOM 0 HD2 LYS A 6 12.144 4.187 -5.168 1.00 40.20 H new ATOM 0 HD3 LYS A 6 13.321 5.410 -4.731 1.00 40.20 H new ATOM 0 HE2 LYS A 6 10.840 5.222 -3.052 1.00 61.00 H new ATOM 0 HE3 LYS A 6 12.016 3.933 -2.894 1.00 61.00 H new ATOM 0 HZ1 LYS A 6 12.436 5.701 -1.313 1.00 13.33 H new ATOM 0 HZ2 LYS A 6 13.725 5.589 -2.412 1.00 13.33 H new ATOM 0 HZ3 LYS A 6 12.585 6.838 -2.565 1.00 13.33 H new ATOM 104 N ARG A 7 11.923 6.317 -9.462 1.00 71.30 N ATOM 105 CA ARG A 7 12.353 6.419 -10.851 1.00 70.43 C ATOM 106 C ARG A 7 12.336 5.051 -11.527 1.00 61.34 C ATOM 107 O ARG A 7 11.369 4.690 -12.199 1.00 24.41 O ATOM 108 CB ARG A 7 13.757 7.021 -10.930 1.00 20.11 C ATOM 109 CG ARG A 7 13.764 8.536 -11.051 1.00 31.03 C ATOM 110 CD ARG A 7 13.998 9.201 -9.703 1.00 54.23 C ATOM 111 NE ARG A 7 14.728 10.459 -9.833 1.00 53.34 N ATOM 112 CZ ARG A 7 14.218 11.550 -10.395 1.00 1.13 C ATOM 113 NH1 ARG A 7 12.982 11.537 -10.875 1.00 64.00 N ATOM 114 NH2 ARG A 7 14.945 12.657 -10.476 1.00 50.30 N ATOM 0 H ARG A 7 12.684 6.199 -8.793 1.00 71.30 H new ATOM 0 HA ARG A 7 11.655 7.073 -11.374 1.00 70.43 H new ATOM 0 HB2 ARG A 7 14.317 6.733 -10.040 1.00 20.11 H new ATOM 0 HB3 ARG A 7 14.279 6.594 -11.787 1.00 20.11 H new ATOM 0 HG2 ARG A 7 14.543 8.843 -11.749 1.00 31.03 H new ATOM 0 HG3 ARG A 7 12.814 8.874 -11.465 1.00 31.03 H new ATOM 0 HD2 ARG A 7 13.039 9.387 -9.219 1.00 54.23 H new ATOM 0 HD3 ARG A 7 14.556 8.523 -9.056 1.00 54.23 H new ATOM 0 HE ARG A 7 15.681 10.503 -9.473 1.00 53.34 H new ATOM 0 HH11 ARG A 7 12.420 10.688 -10.813 1.00 64.00 H new ATOM 0 HH12 ARG A 7 12.593 12.376 -11.306 1.00 64.00 H new ATOM 0 HH21 ARG A 7 15.896 12.671 -10.107 1.00 50.30 H new ATOM 0 HH22 ARG A 7 14.553 13.494 -10.907 1.00 50.30 H new ATOM 128 N LYS A 8 13.413 4.294 -11.346 1.00 32.40 N ATOM 129 CA LYS A 8 13.523 2.965 -11.937 1.00 0.21 C ATOM 130 C LYS A 8 12.406 2.054 -11.439 1.00 21.45 C ATOM 131 O LYS A 8 12.583 1.309 -10.474 1.00 73.52 O ATOM 132 CB LYS A 8 14.884 2.349 -11.607 1.00 23.15 C ATOM 133 CG LYS A 8 15.994 2.787 -12.546 1.00 5.22 C ATOM 134 CD LYS A 8 16.488 4.185 -12.212 1.00 23.13 C ATOM 135 CE LYS A 8 17.210 4.216 -10.873 1.00 61.23 C ATOM 136 NZ LYS A 8 18.218 5.310 -10.812 1.00 2.10 N ATOM 0 H LYS A 8 14.223 4.578 -10.794 1.00 32.40 H new ATOM 0 HA LYS A 8 13.430 3.066 -13.018 1.00 0.21 H new ATOM 0 HB2 LYS A 8 15.157 2.617 -10.586 1.00 23.15 H new ATOM 0 HB3 LYS A 8 14.799 1.263 -11.640 1.00 23.15 H new ATOM 0 HG2 LYS A 8 16.823 2.083 -12.484 1.00 5.22 H new ATOM 0 HG3 LYS A 8 15.632 2.764 -13.574 1.00 5.22 H new ATOM 0 HD2 LYS A 8 17.160 4.532 -12.997 1.00 23.13 H new ATOM 0 HD3 LYS A 8 15.644 4.874 -12.187 1.00 23.13 H new ATOM 0 HE2 LYS A 8 16.483 4.347 -10.071 1.00 61.23 H new ATOM 0 HE3 LYS A 8 17.702 3.258 -10.704 1.00 61.23 H new ATOM 0 HZ1 LYS A 8 18.688 5.298 -9.884 1.00 2.10 H new ATOM 0 HZ2 LYS A 8 18.926 5.172 -11.561 1.00 2.10 H new ATOM 0 HZ3 LYS A 8 17.745 6.226 -10.948 1.00 2.10 H new ATOM 150 N CYS A 9 11.257 2.117 -12.102 1.00 73.43 N ATOM 151 CA CYS A 9 10.111 1.297 -11.728 1.00 70.50 C ATOM 152 C CYS A 9 10.551 -0.118 -11.361 1.00 40.15 C ATOM 153 O CYS A 9 10.830 -0.951 -12.224 1.00 31.22 O ATOM 154 CB CYS A 9 9.097 1.247 -12.873 1.00 23.51 C ATOM 155 SG CYS A 9 8.511 2.883 -13.419 1.00 63.42 S ATOM 0 H CYS A 9 11.094 2.728 -12.902 1.00 73.43 H new ATOM 0 HA CYS A 9 9.641 1.750 -10.855 1.00 70.50 H new ATOM 0 HB2 CYS A 9 9.548 0.733 -13.722 1.00 23.51 H new ATOM 0 HB3 CYS A 9 8.239 0.652 -12.559 1.00 23.51 H new ATOM 0 HG CYS A 9 7.282 2.788 -13.831 1.00 63.42 H new ATOM 160 N PRO A 10 10.615 -0.397 -10.051 1.00 52.40 N ATOM 161 CA PRO A 10 11.019 -1.710 -9.540 1.00 3.42 C ATOM 162 C PRO A 10 9.976 -2.786 -9.818 1.00 20.41 C ATOM 163 O PRO A 10 10.283 -3.828 -10.400 1.00 44.51 O ATOM 164 CB PRO A 10 11.158 -1.476 -8.033 1.00 64.23 C ATOM 165 CG PRO A 10 10.259 -0.325 -7.744 1.00 13.32 C ATOM 166 CD PRO A 10 10.297 0.548 -8.967 1.00 54.45 C ATOM 0 HA PRO A 10 11.931 -2.070 -10.016 1.00 3.42 H new ATOM 0 HB2 PRO A 10 10.864 -2.360 -7.466 1.00 64.23 H new ATOM 0 HB3 PRO A 10 12.189 -1.251 -7.761 1.00 64.23 H new ATOM 0 HG2 PRO A 10 9.244 -0.665 -7.539 1.00 13.32 H new ATOM 0 HG3 PRO A 10 10.596 0.222 -6.864 1.00 13.32 H new ATOM 0 HD2 PRO A 10 9.342 1.046 -9.135 1.00 54.45 H new ATOM 0 HD3 PRO A 10 11.053 1.329 -8.880 1.00 54.45 H new ATOM 174 N LEU A 11 8.742 -2.530 -9.399 1.00 53.11 N ATOM 175 CA LEU A 11 7.652 -3.478 -9.604 1.00 12.32 C ATOM 176 C LEU A 11 6.695 -2.983 -10.684 1.00 4.31 C ATOM 177 O LEU A 11 6.549 -3.610 -11.733 1.00 43.34 O ATOM 178 CB LEU A 11 6.891 -3.700 -8.296 1.00 32.33 C ATOM 179 CG LEU A 11 5.980 -4.927 -8.250 1.00 33.44 C ATOM 180 CD1 LEU A 11 4.737 -4.702 -9.097 1.00 43.12 C ATOM 181 CD2 LEU A 11 6.729 -6.166 -8.718 1.00 23.21 C ATOM 0 H LEU A 11 8.471 -1.674 -8.915 1.00 53.11 H new ATOM 0 HA LEU A 11 8.083 -4.424 -9.932 1.00 12.32 H new ATOM 0 HB2 LEU A 11 7.616 -3.780 -7.486 1.00 32.33 H new ATOM 0 HB3 LEU A 11 6.286 -2.815 -8.096 1.00 32.33 H new ATOM 0 HG LEU A 11 5.667 -5.084 -7.218 1.00 33.44 H new ATOM 0 HD11 LEU A 11 4.101 -5.586 -9.052 1.00 43.12 H new ATOM 0 HD12 LEU A 11 4.188 -3.840 -8.716 1.00 43.12 H new ATOM 0 HD13 LEU A 11 5.030 -4.518 -10.131 1.00 43.12 H new ATOM 0 HD21 LEU A 11 6.065 -7.029 -8.678 1.00 23.21 H new ATOM 0 HD22 LEU A 11 7.072 -6.019 -9.742 1.00 23.21 H new ATOM 0 HD23 LEU A 11 7.588 -6.339 -8.069 1.00 23.21 H new ATOM 193 N PHE A 12 6.047 -1.853 -10.421 1.00 4.24 N ATOM 194 CA PHE A 12 5.106 -1.272 -11.371 1.00 34.34 C ATOM 195 C PHE A 12 5.818 -0.845 -12.650 1.00 41.53 C ATOM 196 O PHE A 12 6.067 0.340 -12.869 1.00 4.23 O ATOM 197 CB PHE A 12 4.392 -0.072 -10.745 1.00 40.01 C ATOM 198 CG PHE A 12 5.217 1.183 -10.746 1.00 23.04 C ATOM 199 CD1 PHE A 12 6.482 1.196 -10.181 1.00 3.34 C ATOM 200 CD2 PHE A 12 4.728 2.350 -11.311 1.00 33.43 C ATOM 201 CE1 PHE A 12 7.245 2.349 -10.180 1.00 14.43 C ATOM 202 CE2 PHE A 12 5.485 3.505 -11.313 1.00 45.41 C ATOM 203 CZ PHE A 12 6.745 3.506 -10.746 1.00 31.31 C ATOM 0 H PHE A 12 6.156 -1.321 -9.557 1.00 4.24 H new ATOM 0 HA PHE A 12 4.368 -2.033 -11.625 1.00 34.34 H new ATOM 0 HB2 PHE A 12 3.464 0.112 -11.287 1.00 40.01 H new ATOM 0 HB3 PHE A 12 4.118 -0.317 -9.719 1.00 40.01 H new ATOM 0 HD1 PHE A 12 6.877 0.295 -9.736 1.00 3.34 H new ATOM 0 HD2 PHE A 12 3.743 2.356 -11.755 1.00 33.43 H new ATOM 0 HE1 PHE A 12 8.230 2.345 -9.738 1.00 14.43 H new ATOM 0 HE2 PHE A 12 5.092 4.407 -11.758 1.00 45.41 H new ATOM 0 HZ PHE A 12 7.338 4.409 -10.745 1.00 31.31 H new ATOM 213 N GLY A 13 6.144 -1.820 -13.494 1.00 12.44 N ATOM 214 CA GLY A 13 6.825 -1.525 -14.741 1.00 20.13 C ATOM 215 C GLY A 13 6.117 -2.118 -15.942 1.00 72.34 C ATOM 216 O GLY A 13 5.028 -1.678 -16.311 1.00 13.00 O ATOM 0 H GLY A 13 5.948 -2.809 -13.336 1.00 12.44 H new ATOM 0 HA2 GLY A 13 6.900 -0.445 -14.864 1.00 20.13 H new ATOM 0 HA3 GLY A 13 7.843 -1.912 -14.696 1.00 20.13 H new ATOM 220 N LYS A 14 6.736 -3.120 -16.557 1.00 63.12 N ATOM 221 CA LYS A 14 6.160 -3.775 -17.725 1.00 74.51 C ATOM 222 C LYS A 14 4.694 -4.123 -17.485 1.00 71.25 C ATOM 223 O LYS A 14 3.923 -4.291 -18.430 1.00 2.43 O ATOM 224 CB LYS A 14 6.947 -5.043 -18.065 1.00 34.23 C ATOM 225 CG LYS A 14 8.396 -4.779 -18.433 1.00 3.11 C ATOM 226 CD LYS A 14 9.347 -5.603 -17.581 1.00 62.44 C ATOM 227 CE LYS A 14 10.663 -4.876 -17.351 1.00 53.51 C ATOM 228 NZ LYS A 14 11.506 -5.563 -16.335 1.00 4.04 N ATOM 0 H LYS A 14 7.638 -3.496 -16.265 1.00 63.12 H new ATOM 0 HA LYS A 14 6.219 -3.083 -18.565 1.00 74.51 H new ATOM 0 HB2 LYS A 14 6.915 -5.720 -17.211 1.00 34.23 H new ATOM 0 HB3 LYS A 14 6.457 -5.553 -18.895 1.00 34.23 H new ATOM 0 HG2 LYS A 14 8.553 -5.013 -19.486 1.00 3.11 H new ATOM 0 HG3 LYS A 14 8.617 -3.719 -18.306 1.00 3.11 H new ATOM 0 HD2 LYS A 14 8.879 -5.823 -16.621 1.00 62.44 H new ATOM 0 HD3 LYS A 14 9.539 -6.559 -18.069 1.00 62.44 H new ATOM 0 HE2 LYS A 14 11.210 -4.809 -18.291 1.00 53.51 H new ATOM 0 HE3 LYS A 14 10.462 -3.855 -17.026 1.00 53.51 H new ATOM 0 HZ1 LYS A 14 12.394 -5.037 -16.207 1.00 4.04 H new ATOM 0 HZ2 LYS A 14 10.995 -5.605 -15.430 1.00 4.04 H new ATOM 0 HZ3 LYS A 14 11.720 -6.529 -16.657 1.00 4.04 H new ATOM 242 N GLY A 15 4.315 -4.229 -16.215 1.00 63.13 N ATOM 243 CA GLY A 15 2.943 -4.555 -15.875 1.00 54.11 C ATOM 244 C GLY A 15 1.942 -3.887 -16.798 1.00 4.25 C ATOM 245 O GLY A 15 0.893 -4.452 -17.100 1.00 74.24 O ATOM 0 H GLY A 15 4.934 -4.095 -15.416 1.00 63.13 H new ATOM 0 HA2 GLY A 15 2.808 -5.636 -15.919 1.00 54.11 H new ATOM 0 HA3 GLY A 15 2.744 -4.251 -14.847 1.00 54.11 H new ATOM 249 N GLY A 16 2.268 -2.678 -17.245 1.00 12.52 N ATOM 250 CA GLY A 16 1.379 -1.951 -18.132 1.00 53.30 C ATOM 251 C GLY A 16 1.257 -2.604 -19.494 1.00 64.43 C ATOM 252 O GLY A 16 0.309 -3.343 -19.754 1.00 34.21 O ATOM 0 H GLY A 16 3.132 -2.189 -17.009 1.00 12.52 H new ATOM 0 HA2 GLY A 16 0.392 -1.883 -17.676 1.00 53.30 H new ATOM 0 HA3 GLY A 16 1.745 -0.932 -18.253 1.00 53.30 H new ATOM 257 N VAL B 1 6.934 -2.034 -28.928 1.00 12.32 N ATOM 258 CA VAL B 1 6.993 -1.166 -27.758 1.00 10.41 C ATOM 259 C VAL B 1 6.153 0.090 -27.962 1.00 40.13 C ATOM 260 O VAL B 1 6.041 0.600 -29.077 1.00 23.22 O ATOM 261 CB VAL B 1 8.442 -0.754 -27.437 1.00 61.01 C ATOM 262 CG1 VAL B 1 8.488 0.107 -26.184 1.00 30.10 C ATOM 263 CG2 VAL B 1 9.323 -1.984 -27.281 1.00 71.52 C ATOM 0 H1 VAL B 1 7.245 -2.991 -28.666 1.00 12.32 H new ATOM 0 H2 VAL B 1 5.957 -2.072 -29.283 1.00 12.32 H new ATOM 0 H3 VAL B 1 7.558 -1.659 -29.671 1.00 12.32 H new ATOM 0 HA VAL B 1 6.591 -1.737 -26.921 1.00 10.41 H new ATOM 0 HB VAL B 1 8.826 -0.163 -28.269 1.00 61.01 H new ATOM 0 HG11 VAL B 1 9.520 0.388 -25.973 1.00 30.10 H new ATOM 0 HG12 VAL B 1 7.891 1.006 -26.338 1.00 30.10 H new ATOM 0 HG13 VAL B 1 8.086 -0.455 -25.341 1.00 30.10 H new ATOM 0 HG21 VAL B 1 10.343 -1.674 -27.054 1.00 71.52 H new ATOM 0 HG22 VAL B 1 8.943 -2.603 -26.468 1.00 71.52 H new ATOM 0 HG23 VAL B 1 9.315 -2.557 -28.208 1.00 71.52 H new ATOM 273 N ALA B 2 5.564 0.584 -26.878 1.00 42.53 N ATOM 274 CA ALA B 2 4.736 1.783 -26.938 1.00 21.51 C ATOM 275 C ALA B 2 5.594 3.037 -27.062 1.00 12.23 C ATOM 276 O ALA B 2 5.583 3.709 -28.094 1.00 21.54 O ATOM 277 CB ALA B 2 3.845 1.870 -25.708 1.00 75.40 C ATOM 0 H ALA B 2 5.645 0.173 -25.948 1.00 42.53 H new ATOM 0 HA ALA B 2 4.107 1.716 -27.825 1.00 21.51 H new ATOM 0 HB1 ALA B 2 3.232 2.770 -25.766 1.00 75.40 H new ATOM 0 HB2 ALA B 2 3.199 0.993 -25.664 1.00 75.40 H new ATOM 0 HB3 ALA B 2 4.464 1.910 -24.812 1.00 75.40 H new ATOM 283 N ARG B 3 6.335 3.348 -26.004 1.00 2.35 N ATOM 284 CA ARG B 3 7.197 4.524 -25.994 1.00 24.13 C ATOM 285 C ARG B 3 8.654 4.128 -25.769 1.00 51.11 C ATOM 286 O ARG B 3 9.219 3.342 -26.529 1.00 14.50 O ATOM 287 CB ARG B 3 6.750 5.502 -24.906 1.00 31.24 C ATOM 288 CG ARG B 3 5.309 5.962 -25.056 1.00 2.23 C ATOM 289 CD ARG B 3 5.080 6.648 -26.393 1.00 41.42 C ATOM 290 NE ARG B 3 6.044 7.720 -26.631 1.00 35.12 N ATOM 291 CZ ARG B 3 5.929 8.939 -26.116 1.00 32.03 C ATOM 292 NH1 ARG B 3 4.898 9.239 -25.338 1.00 11.21 N ATOM 293 NH2 ARG B 3 6.847 9.860 -26.378 1.00 13.51 N ATOM 0 H ARG B 3 6.356 2.802 -25.143 1.00 2.35 H new ATOM 0 HA ARG B 3 7.116 5.011 -26.966 1.00 24.13 H new ATOM 0 HB2 ARG B 3 6.872 5.029 -23.932 1.00 31.24 H new ATOM 0 HB3 ARG B 3 7.404 6.374 -24.921 1.00 31.24 H new ATOM 0 HG2 ARG B 3 4.641 5.105 -24.966 1.00 2.23 H new ATOM 0 HG3 ARG B 3 5.059 6.648 -24.246 1.00 2.23 H new ATOM 0 HD2 ARG B 3 5.151 5.913 -27.194 1.00 41.42 H new ATOM 0 HD3 ARG B 3 4.070 7.056 -26.423 1.00 41.42 H new ATOM 0 HE ARG B 3 6.849 7.521 -27.225 1.00 35.12 H new ATOM 0 HH11 ARG B 3 4.191 8.533 -25.134 1.00 11.21 H new ATOM 0 HH12 ARG B 3 4.812 10.176 -24.944 1.00 11.21 H new ATOM 0 HH21 ARG B 3 7.642 9.632 -26.975 1.00 13.51 H new ATOM 0 HH22 ARG B 3 6.758 10.796 -25.982 1.00 13.51 H new ATOM 307 N GLY B 4 9.257 4.679 -24.720 1.00 34.03 N ATOM 308 CA GLY B 4 10.642 4.372 -24.414 1.00 52.13 C ATOM 309 C GLY B 4 10.844 3.986 -22.962 1.00 54.33 C ATOM 310 O GLY B 4 11.246 4.813 -22.144 1.00 3.01 O ATOM 0 H GLY B 4 8.811 5.333 -24.076 1.00 34.03 H new ATOM 0 HA2 GLY B 4 10.980 3.557 -25.054 1.00 52.13 H new ATOM 0 HA3 GLY B 4 11.262 5.238 -24.646 1.00 52.13 H new ATOM 314 N TRP B 5 10.562 2.729 -22.642 1.00 20.23 N ATOM 315 CA TRP B 5 10.714 2.236 -21.277 1.00 75.23 C ATOM 316 C TRP B 5 12.103 2.554 -20.735 1.00 35.42 C ATOM 317 O TRP B 5 13.074 1.862 -21.043 1.00 14.14 O ATOM 318 CB TRP B 5 10.466 0.727 -21.228 1.00 11.32 C ATOM 319 CG TRP B 5 9.289 0.291 -22.047 1.00 40.30 C ATOM 320 CD1 TRP B 5 9.172 -0.866 -22.763 1.00 22.14 C ATOM 321 CD2 TRP B 5 8.064 1.008 -22.236 1.00 71.31 C ATOM 322 NE1 TRP B 5 7.948 -0.912 -23.385 1.00 61.22 N ATOM 323 CE2 TRP B 5 7.249 0.225 -23.077 1.00 62.14 C ATOM 324 CE3 TRP B 5 7.575 2.233 -21.775 1.00 60.11 C ATOM 325 CZ2 TRP B 5 5.975 0.630 -23.466 1.00 61.03 C ATOM 326 CZ3 TRP B 5 6.310 2.634 -22.162 1.00 65.43 C ATOM 327 CH2 TRP B 5 5.522 1.834 -23.000 1.00 52.12 C ATOM 0 H TRP B 5 10.227 2.032 -23.308 1.00 20.23 H new ATOM 0 HA TRP B 5 9.977 2.739 -20.651 1.00 75.23 H new ATOM 0 HB2 TRP B 5 11.357 0.208 -21.581 1.00 11.32 H new ATOM 0 HB3 TRP B 5 10.311 0.425 -20.192 1.00 11.32 H new ATOM 0 HD1 TRP B 5 9.930 -1.632 -22.830 1.00 22.14 H new ATOM 0 HE1 TRP B 5 7.614 -1.670 -23.980 1.00 61.22 H new ATOM 0 HE3 TRP B 5 8.175 2.856 -21.128 1.00 60.11 H new ATOM 0 HZ2 TRP B 5 5.366 0.016 -24.113 1.00 61.03 H new ATOM 0 HZ3 TRP B 5 5.923 3.580 -21.813 1.00 65.43 H new ATOM 0 HH2 TRP B 5 4.537 2.175 -23.284 1.00 52.12 H new ATOM 338 N LYS B 6 12.191 3.604 -19.926 1.00 30.34 N ATOM 339 CA LYS B 6 13.461 4.013 -19.338 1.00 63.23 C ATOM 340 C LYS B 6 13.391 3.984 -17.815 1.00 32.22 C ATOM 341 O LYS B 6 13.139 2.938 -17.216 1.00 4.14 O ATOM 342 CB LYS B 6 13.838 5.417 -19.815 1.00 44.23 C ATOM 343 CG LYS B 6 13.985 5.529 -21.323 1.00 35.40 C ATOM 344 CD LYS B 6 13.339 6.798 -21.854 1.00 33.45 C ATOM 345 CE LYS B 6 14.002 8.041 -21.283 1.00 3.45 C ATOM 346 NZ LYS B 6 13.164 8.685 -20.233 1.00 64.01 N ATOM 0 H LYS B 6 11.397 4.188 -19.662 1.00 30.34 H new ATOM 0 HA LYS B 6 14.226 3.308 -19.662 1.00 63.23 H new ATOM 0 HB2 LYS B 6 13.077 6.122 -19.479 1.00 44.23 H new ATOM 0 HB3 LYS B 6 14.776 5.712 -19.344 1.00 44.23 H new ATOM 0 HG2 LYS B 6 15.042 5.520 -21.588 1.00 35.40 H new ATOM 0 HG3 LYS B 6 13.529 4.661 -21.799 1.00 35.40 H new ATOM 0 HD2 LYS B 6 13.407 6.815 -22.942 1.00 33.45 H new ATOM 0 HD3 LYS B 6 12.279 6.801 -21.601 1.00 33.45 H new ATOM 0 HE2 LYS B 6 14.971 7.774 -20.861 1.00 3.45 H new ATOM 0 HE3 LYS B 6 14.189 8.754 -22.086 1.00 3.45 H new ATOM 0 HZ1 LYS B 6 13.366 9.705 -20.205 1.00 64.01 H new ATOM 0 HZ2 LYS B 6 12.158 8.537 -20.452 1.00 64.01 H new ATOM 0 HZ3 LYS B 6 13.382 8.263 -19.308 1.00 64.01 H new ATOM 360 N ARG B 7 13.613 5.138 -17.195 1.00 32.04 N ATOM 361 CA ARG B 7 13.574 5.244 -15.741 1.00 41.11 C ATOM 362 C ARG B 7 12.156 5.527 -15.254 1.00 72.42 C ATOM 363 O ARG B 7 11.477 4.640 -14.736 1.00 71.55 O ATOM 364 CB ARG B 7 14.518 6.349 -15.264 1.00 2.03 C ATOM 365 CG ARG B 7 15.938 6.205 -15.786 1.00 62.24 C ATOM 366 CD ARG B 7 16.467 4.794 -15.580 1.00 40.01 C ATOM 367 NE ARG B 7 17.901 4.782 -15.301 1.00 55.20 N ATOM 368 CZ ARG B 7 18.622 3.671 -15.206 1.00 35.34 C ATOM 369 NH1 ARG B 7 18.046 2.487 -15.366 1.00 52.24 N ATOM 370 NH2 ARG B 7 19.921 3.742 -14.949 1.00 65.42 N ATOM 0 H ARG B 7 13.822 6.013 -17.676 1.00 32.04 H new ATOM 0 HA ARG B 7 13.900 4.291 -15.324 1.00 41.11 H new ATOM 0 HB2 ARG B 7 14.121 7.315 -15.577 1.00 2.03 H new ATOM 0 HB3 ARG B 7 14.539 6.352 -14.174 1.00 2.03 H new ATOM 0 HG2 ARG B 7 15.964 6.453 -16.847 1.00 62.24 H new ATOM 0 HG3 ARG B 7 16.588 6.916 -15.277 1.00 62.24 H new ATOM 0 HD2 ARG B 7 15.933 4.324 -14.754 1.00 40.01 H new ATOM 0 HD3 ARG B 7 16.266 4.198 -16.470 1.00 40.01 H new ATOM 0 HE ARG B 7 18.374 5.676 -15.172 1.00 55.20 H new ATOM 0 HH11 ARG B 7 17.047 2.428 -15.563 1.00 52.24 H new ATOM 0 HH12 ARG B 7 18.602 1.635 -15.293 1.00 52.24 H new ATOM 0 HH21 ARG B 7 20.367 4.651 -14.824 1.00 65.42 H new ATOM 0 HH22 ARG B 7 20.474 2.888 -14.876 1.00 65.42 H new ATOM 384 N LYS B 8 11.714 6.768 -15.423 1.00 42.43 N ATOM 385 CA LYS B 8 10.377 7.169 -15.003 1.00 10.35 C ATOM 386 C LYS B 8 9.312 6.502 -15.866 1.00 73.42 C ATOM 387 O LYS B 8 8.629 7.162 -16.650 1.00 2.44 O ATOM 388 CB LYS B 8 10.231 8.691 -15.079 1.00 73.20 C ATOM 389 CG LYS B 8 10.542 9.263 -16.451 1.00 14.50 C ATOM 390 CD LYS B 8 11.993 9.699 -16.557 1.00 43.44 C ATOM 391 CE LYS B 8 12.131 10.992 -17.347 1.00 14.44 C ATOM 392 NZ LYS B 8 11.779 12.184 -16.525 1.00 22.30 N ATOM 0 H LYS B 8 12.263 7.515 -15.849 1.00 42.43 H new ATOM 0 HA LYS B 8 10.236 6.848 -13.971 1.00 10.35 H new ATOM 0 HB2 LYS B 8 9.213 8.964 -14.803 1.00 73.20 H new ATOM 0 HB3 LYS B 8 10.894 9.149 -14.345 1.00 73.20 H new ATOM 0 HG2 LYS B 8 10.329 8.515 -17.215 1.00 14.50 H new ATOM 0 HG3 LYS B 8 9.890 10.114 -16.648 1.00 14.50 H new ATOM 0 HD2 LYS B 8 12.407 9.836 -15.558 1.00 43.44 H new ATOM 0 HD3 LYS B 8 12.576 8.914 -17.038 1.00 43.44 H new ATOM 0 HE2 LYS B 8 13.155 11.089 -17.708 1.00 14.44 H new ATOM 0 HE3 LYS B 8 11.486 10.952 -18.224 1.00 14.44 H new ATOM 0 HZ1 LYS B 8 11.886 13.045 -17.099 1.00 22.30 H new ATOM 0 HZ2 LYS B 8 10.794 12.104 -16.201 1.00 22.30 H new ATOM 0 HZ3 LYS B 8 12.411 12.237 -15.701 1.00 22.30 H new ATOM 406 N CYS B 9 9.173 5.188 -15.717 1.00 44.42 N ATOM 407 CA CYS B 9 8.191 4.431 -16.482 1.00 74.23 C ATOM 408 C CYS B 9 6.931 5.259 -16.721 1.00 44.15 C ATOM 409 O CYS B 9 6.064 5.381 -15.856 1.00 25.33 O ATOM 410 CB CYS B 9 7.831 3.136 -15.750 1.00 43.24 C ATOM 411 SG CYS B 9 7.819 3.287 -13.935 1.00 43.10 S ATOM 0 H CYS B 9 9.729 4.626 -15.073 1.00 44.42 H new ATOM 0 HA CYS B 9 8.632 4.185 -17.448 1.00 74.23 H new ATOM 0 HB2 CYS B 9 6.847 2.804 -16.083 1.00 43.24 H new ATOM 0 HB3 CYS B 9 8.542 2.360 -16.035 1.00 43.24 H new ATOM 0 HG CYS B 9 9.027 3.139 -13.479 1.00 43.10 H new ATOM 416 N PRO B 10 6.827 5.843 -17.925 1.00 31.34 N ATOM 417 CA PRO B 10 5.678 6.669 -18.307 1.00 32.24 C ATOM 418 C PRO B 10 4.407 5.846 -18.487 1.00 14.05 C ATOM 419 O PRO B 10 3.370 6.149 -17.895 1.00 14.12 O ATOM 420 CB PRO B 10 6.110 7.283 -19.640 1.00 43.32 C ATOM 421 CG PRO B 10 7.109 6.326 -20.192 1.00 71.54 C ATOM 422 CD PRO B 10 7.822 5.741 -19.005 1.00 23.30 C ATOM 0 HA PRO B 10 5.434 7.406 -17.542 1.00 32.24 H new ATOM 0 HB2 PRO B 10 5.262 7.403 -20.314 1.00 43.32 H new ATOM 0 HB3 PRO B 10 6.546 8.272 -19.498 1.00 43.32 H new ATOM 0 HG2 PRO B 10 6.621 5.547 -20.777 1.00 71.54 H new ATOM 0 HG3 PRO B 10 7.809 6.833 -20.857 1.00 71.54 H new ATOM 0 HD2 PRO B 10 8.117 4.707 -19.183 1.00 23.30 H new ATOM 0 HD3 PRO B 10 8.730 6.295 -18.768 1.00 23.30 H new ATOM 430 N LEU B 11 4.493 4.804 -19.306 1.00 1.01 N ATOM 431 CA LEU B 11 3.349 3.936 -19.563 1.00 40.24 C ATOM 432 C LEU B 11 3.405 2.688 -18.689 1.00 31.30 C ATOM 433 O LEU B 11 2.576 2.504 -17.798 1.00 31.35 O ATOM 434 CB LEU B 11 3.308 3.537 -21.040 1.00 4.54 C ATOM 435 CG LEU B 11 1.942 3.123 -21.586 1.00 14.23 C ATOM 436 CD1 LEU B 11 1.885 3.326 -23.092 1.00 33.12 C ATOM 437 CD2 LEU B 11 1.642 1.675 -21.229 1.00 35.41 C ATOM 0 H LEU B 11 5.343 4.539 -19.804 1.00 1.01 H new ATOM 0 HA LEU B 11 2.442 4.489 -19.317 1.00 40.24 H new ATOM 0 HB2 LEU B 11 3.675 4.375 -21.632 1.00 4.54 H new ATOM 0 HB3 LEU B 11 4.003 2.711 -21.192 1.00 4.54 H new ATOM 0 HG LEU B 11 1.182 3.755 -21.126 1.00 14.23 H new ATOM 0 HD11 LEU B 11 0.905 3.026 -23.463 1.00 33.12 H new ATOM 0 HD12 LEU B 11 2.054 4.377 -23.324 1.00 33.12 H new ATOM 0 HD13 LEU B 11 2.655 2.720 -23.570 1.00 33.12 H new ATOM 0 HD21 LEU B 11 0.665 1.397 -21.626 1.00 35.41 H new ATOM 0 HD22 LEU B 11 2.406 1.028 -21.660 1.00 35.41 H new ATOM 0 HD23 LEU B 11 1.639 1.561 -20.145 1.00 35.41 H new ATOM 449 N PHE B 12 4.389 1.833 -18.949 1.00 11.22 N ATOM 450 CA PHE B 12 4.554 0.602 -18.185 1.00 2.23 C ATOM 451 C PHE B 12 4.890 0.907 -16.728 1.00 3.31 C ATOM 452 O PHE B 12 6.034 0.761 -16.299 1.00 61.53 O ATOM 453 CB PHE B 12 5.654 -0.263 -18.803 1.00 61.21 C ATOM 454 CG PHE B 12 7.042 0.234 -18.514 1.00 54.13 C ATOM 455 CD1 PHE B 12 7.408 1.531 -18.836 1.00 61.12 C ATOM 456 CD2 PHE B 12 7.980 -0.596 -17.921 1.00 53.34 C ATOM 457 CE1 PHE B 12 8.684 1.992 -18.571 1.00 60.24 C ATOM 458 CE2 PHE B 12 9.257 -0.140 -17.654 1.00 32.21 C ATOM 459 CZ PHE B 12 9.610 1.155 -17.980 1.00 71.44 C ATOM 0 H PHE B 12 5.084 1.970 -19.683 1.00 11.22 H new ATOM 0 HA PHE B 12 3.611 0.056 -18.216 1.00 2.23 H new ATOM 0 HB2 PHE B 12 5.557 -1.282 -18.429 1.00 61.21 H new ATOM 0 HB3 PHE B 12 5.509 -0.304 -19.883 1.00 61.21 H new ATOM 0 HD1 PHE B 12 6.688 2.189 -19.299 1.00 61.12 H new ATOM 0 HD2 PHE B 12 7.710 -1.610 -17.665 1.00 53.34 H new ATOM 0 HE1 PHE B 12 8.956 3.006 -18.826 1.00 60.24 H new ATOM 0 HE2 PHE B 12 9.979 -0.796 -17.191 1.00 32.21 H new ATOM 0 HZ PHE B 12 10.608 1.512 -17.773 1.00 71.44 H new ATOM 469 N GLY B 13 3.884 1.334 -15.971 1.00 75.22 N ATOM 470 CA GLY B 13 4.092 1.654 -14.571 1.00 73.11 C ATOM 471 C GLY B 13 3.130 0.919 -13.659 1.00 73.10 C ATOM 472 O GLY B 13 3.275 -0.282 -13.428 1.00 5.41 O ATOM 0 H GLY B 13 2.928 1.464 -16.303 1.00 75.22 H new ATOM 0 HA2 GLY B 13 5.115 1.403 -14.292 1.00 73.11 H new ATOM 0 HA3 GLY B 13 3.976 2.728 -14.426 1.00 73.11 H new ATOM 476 N LYS B 14 2.143 1.640 -13.137 1.00 45.42 N ATOM 477 CA LYS B 14 1.153 1.051 -12.244 1.00 70.44 C ATOM 478 C LYS B 14 0.628 -0.266 -12.808 1.00 23.23 C ATOM 479 O LYS B 14 0.155 -1.125 -12.065 1.00 73.33 O ATOM 480 CB LYS B 14 -0.009 2.022 -12.025 1.00 4.52 C ATOM 481 CG LYS B 14 0.406 3.326 -11.365 1.00 53.41 C ATOM 482 CD LYS B 14 -0.371 4.506 -11.925 1.00 14.11 C ATOM 483 CE LYS B 14 0.409 5.804 -11.785 1.00 52.23 C ATOM 484 NZ LYS B 14 0.574 6.202 -10.360 1.00 31.44 N ATOM 0 H LYS B 14 2.008 2.635 -13.318 1.00 45.42 H new ATOM 0 HA LYS B 14 1.636 0.851 -11.288 1.00 70.44 H new ATOM 0 HB2 LYS B 14 -0.474 2.242 -12.986 1.00 4.52 H new ATOM 0 HB3 LYS B 14 -0.766 1.537 -11.409 1.00 4.52 H new ATOM 0 HG2 LYS B 14 0.242 3.259 -10.289 1.00 53.41 H new ATOM 0 HG3 LYS B 14 1.473 3.488 -11.515 1.00 53.41 H new ATOM 0 HD2 LYS B 14 -0.597 4.328 -12.976 1.00 14.11 H new ATOM 0 HD3 LYS B 14 -1.324 4.595 -11.404 1.00 14.11 H new ATOM 0 HE2 LYS B 14 1.390 5.689 -12.246 1.00 52.23 H new ATOM 0 HE3 LYS B 14 -0.107 6.597 -12.326 1.00 52.23 H new ATOM 0 HZ1 LYS B 14 1.111 7.091 -10.308 1.00 31.44 H new ATOM 0 HZ2 LYS B 14 -0.362 6.336 -9.927 1.00 31.44 H new ATOM 0 HZ3 LYS B 14 1.088 5.457 -9.849 1.00 31.44 H new ATOM 498 N GLY B 15 0.717 -0.419 -14.126 1.00 5.53 N ATOM 499 CA GLY B 15 0.249 -1.634 -14.765 1.00 60.03 C ATOM 500 C GLY B 15 0.578 -2.876 -13.961 1.00 74.10 C ATOM 501 O GLY B 15 -0.173 -3.851 -13.976 1.00 51.42 O ATOM 0 H GLY B 15 1.105 0.277 -14.762 1.00 5.53 H new ATOM 0 HA2 GLY B 15 -0.830 -1.573 -14.908 1.00 60.03 H new ATOM 0 HA3 GLY B 15 0.698 -1.716 -15.755 1.00 60.03 H new ATOM 505 N GLY B 16 1.705 -2.842 -13.257 1.00 21.51 N ATOM 506 CA GLY B 16 2.113 -3.981 -12.454 1.00 54.23 C ATOM 507 C GLY B 16 1.163 -4.249 -11.304 1.00 10.44 C ATOM 508 O GLY B 16 1.178 -5.331 -10.717 1.00 55.31 O ATOM 0 H GLY B 16 2.343 -2.047 -13.228 1.00 21.51 H new ATOM 0 HA2 GLY B 16 2.171 -4.866 -13.087 1.00 54.23 H new ATOM 0 HA3 GLY B 16 3.114 -3.805 -12.061 1.00 54.23 H new