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 -152:sc= -24.5! USER MOD Set 1.2: B 9 CYS SG : rot -90:sc= -16.7! 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+ -149:sc= 0 (180deg=-0.435) USER MOD Single : B 1 VAL N :NH3+ 143:sc= -0.0173 (180deg=-0.299) 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+ -169:sc=-0.00371 (180deg=-0.0965) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 7.112 3.348 -5.263 1.00 32.31 N ATOM 59 CA TRP A 5 7.138 3.772 -6.658 1.00 60.22 C ATOM 60 C TRP A 5 7.683 5.190 -6.786 1.00 11.00 C ATOM 61 O TRP A 5 6.941 6.165 -6.663 1.00 72.31 O ATOM 62 CB TRP A 5 5.735 3.695 -7.262 1.00 70.15 C ATOM 63 CG TRP A 5 4.979 2.466 -6.855 1.00 3.40 C ATOM 64 CD1 TRP A 5 3.652 2.386 -6.546 1.00 35.14 C ATOM 65 CD2 TRP A 5 5.508 1.144 -6.711 1.00 33.40 C ATOM 66 NE1 TRP A 5 3.323 1.093 -6.218 1.00 33.41 N ATOM 67 CE2 TRP A 5 4.444 0.311 -6.313 1.00 34.05 C ATOM 68 CE3 TRP A 5 6.775 0.581 -6.882 1.00 24.02 C ATOM 69 CZ2 TRP A 5 4.611 -1.052 -6.082 1.00 4.21 C ATOM 70 CZ3 TRP A 5 6.940 -0.772 -6.652 1.00 43.42 C ATOM 71 CH2 TRP A 5 5.863 -1.576 -6.257 1.00 3.04 C ATOM 0 HA TRP A 5 7.798 3.099 -7.204 1.00 60.22 H new ATOM 0 HB2 TRP A 5 5.169 4.577 -6.962 1.00 70.15 H new ATOM 0 HB3 TRP A 5 5.813 3.721 -8.349 1.00 70.15 H new ATOM 0 HD1 TRP A 5 2.962 3.217 -6.558 1.00 35.14 H new ATOM 0 HE1 TRP A 5 2.395 0.768 -5.948 1.00 33.41 H new ATOM 0 HE3 TRP A 5 7.611 1.192 -7.189 1.00 24.02 H new ATOM 0 HZ2 TRP A 5 3.782 -1.673 -5.776 1.00 4.21 H new ATOM 0 HZ3 TRP A 5 7.916 -1.217 -6.779 1.00 43.42 H new ATOM 0 HH2 TRP A 5 6.024 -2.630 -6.087 1.00 3.04 H new ATOM 82 N LYS A 6 8.984 5.299 -7.034 1.00 12.34 N ATOM 83 CA LYS A 6 9.629 6.599 -7.180 1.00 33.22 C ATOM 84 C LYS A 6 10.108 6.810 -8.612 1.00 50.34 C ATOM 85 O LYS A 6 9.307 6.840 -9.547 1.00 11.13 O ATOM 86 CB LYS A 6 10.809 6.717 -6.213 1.00 63.11 C ATOM 87 CG LYS A 6 10.410 6.623 -4.751 1.00 32.32 C ATOM 88 CD LYS A 6 11.355 5.724 -3.971 1.00 42.32 C ATOM 89 CE LYS A 6 11.716 6.331 -2.624 1.00 24.21 C ATOM 90 NZ LYS A 6 13.016 5.813 -2.113 1.00 40.52 N ATOM 0 H LYS A 6 9.613 4.503 -7.138 1.00 12.34 H new ATOM 0 HA LYS A 6 8.895 7.370 -6.944 1.00 33.22 H new ATOM 0 HB2 LYS A 6 11.530 5.930 -6.435 1.00 63.11 H new ATOM 0 HB3 LYS A 6 11.313 7.668 -6.383 1.00 63.11 H new ATOM 0 HG2 LYS A 6 10.407 7.619 -4.309 1.00 32.32 H new ATOM 0 HG3 LYS A 6 9.393 6.237 -4.675 1.00 32.32 H new ATOM 0 HD2 LYS A 6 10.890 4.750 -3.820 1.00 42.32 H new ATOM 0 HD3 LYS A 6 12.263 5.557 -4.551 1.00 42.32 H new ATOM 0 HE2 LYS A 6 11.768 7.416 -2.717 1.00 24.21 H new ATOM 0 HE3 LYS A 6 10.929 6.110 -1.903 1.00 24.21 H new ATOM 0 HZ1 LYS A 6 13.227 6.250 -1.193 1.00 40.52 H new ATOM 0 HZ2 LYS A 6 12.958 4.781 -2.000 1.00 40.52 H new ATOM 0 HZ3 LYS A 6 13.772 6.046 -2.788 1.00 40.52 H new ATOM 104 N ARG A 7 11.419 6.955 -8.778 1.00 14.22 N ATOM 105 CA ARG A 7 12.004 7.163 -10.097 1.00 11.43 C ATOM 106 C ARG A 7 12.268 5.830 -10.791 1.00 4.43 C ATOM 107 O ARG A 7 11.462 5.367 -11.598 1.00 3.31 O ATOM 108 CB ARG A 7 13.306 7.957 -9.981 1.00 3.53 C ATOM 109 CG ARG A 7 13.098 9.421 -9.628 1.00 12.12 C ATOM 110 CD ARG A 7 12.472 10.189 -10.782 1.00 30.32 C ATOM 111 NE ARG A 7 13.245 11.377 -11.132 1.00 3.10 N ATOM 112 CZ ARG A 7 13.215 12.506 -10.433 1.00 12.13 C ATOM 113 NH1 ARG A 7 12.454 12.599 -9.351 1.00 52.40 N ATOM 114 NH2 ARG A 7 13.947 13.545 -10.815 1.00 21.51 N ATOM 0 H ARG A 7 12.096 6.932 -8.015 1.00 14.22 H new ATOM 0 HA ARG A 7 11.293 7.730 -10.697 1.00 11.43 H new ATOM 0 HB2 ARG A 7 13.937 7.495 -9.221 1.00 3.53 H new ATOM 0 HB3 ARG A 7 13.846 7.893 -10.926 1.00 3.53 H new ATOM 0 HG2 ARG A 7 12.458 9.497 -8.749 1.00 12.12 H new ATOM 0 HG3 ARG A 7 14.055 9.873 -9.365 1.00 12.12 H new ATOM 0 HD2 ARG A 7 12.396 9.537 -11.652 1.00 30.32 H new ATOM 0 HD3 ARG A 7 11.457 10.483 -10.514 1.00 30.32 H new ATOM 0 HE ARG A 7 13.841 11.338 -11.959 1.00 3.10 H new ATOM 0 HH11 ARG A 7 11.890 11.803 -9.054 1.00 52.40 H new ATOM 0 HH12 ARG A 7 12.433 13.467 -8.816 1.00 52.40 H new ATOM 0 HH21 ARG A 7 14.534 13.477 -11.647 1.00 21.51 H new ATOM 0 HH22 ARG A 7 13.923 14.411 -10.277 1.00 21.51 H new ATOM 128 N LYS A 8 13.404 5.218 -10.471 1.00 55.14 N ATOM 129 CA LYS A 8 13.776 3.938 -11.062 1.00 54.24 C ATOM 130 C LYS A 8 12.775 2.852 -10.682 1.00 73.21 C ATOM 131 O LYS A 8 12.993 2.097 -9.734 1.00 71.43 O ATOM 132 CB LYS A 8 15.180 3.533 -10.610 1.00 43.30 C ATOM 133 CG LYS A 8 16.265 3.874 -11.617 1.00 5.54 C ATOM 134 CD LYS A 8 16.638 5.346 -11.557 1.00 42.33 C ATOM 135 CE LYS A 8 18.147 5.540 -11.555 1.00 71.41 C ATOM 136 NZ LYS A 8 18.741 5.285 -12.897 1.00 34.02 N ATOM 0 H LYS A 8 14.083 5.588 -9.806 1.00 55.14 H new ATOM 0 HA LYS A 8 13.769 4.051 -12.146 1.00 54.24 H new ATOM 0 HB2 LYS A 8 15.405 4.027 -9.665 1.00 43.30 H new ATOM 0 HB3 LYS A 8 15.196 2.460 -10.420 1.00 43.30 H new ATOM 0 HG2 LYS A 8 17.148 3.266 -11.422 1.00 5.54 H new ATOM 0 HG3 LYS A 8 15.922 3.625 -12.621 1.00 5.54 H new ATOM 0 HD2 LYS A 8 16.204 5.867 -12.410 1.00 42.33 H new ATOM 0 HD3 LYS A 8 16.211 5.794 -10.660 1.00 42.33 H new ATOM 0 HE2 LYS A 8 18.382 6.557 -11.241 1.00 71.41 H new ATOM 0 HE3 LYS A 8 18.598 4.869 -10.825 1.00 71.41 H new ATOM 0 HZ1 LYS A 8 19.770 5.428 -12.854 1.00 34.02 H new ATOM 0 HZ2 LYS A 8 18.539 4.307 -13.186 1.00 34.02 H new ATOM 0 HZ3 LYS A 8 18.329 5.943 -13.590 1.00 34.02 H new ATOM 150 N CYS A 9 11.677 2.777 -11.428 1.00 3.52 N ATOM 151 CA CYS A 9 10.643 1.783 -11.170 1.00 11.00 C ATOM 152 C CYS A 9 11.261 0.443 -10.781 1.00 3.32 C ATOM 153 O CYS A 9 11.726 -0.323 -11.625 1.00 74.11 O ATOM 154 CB CYS A 9 9.755 1.608 -12.404 1.00 3.22 C ATOM 155 SG CYS A 9 8.985 3.151 -12.990 1.00 53.30 S ATOM 0 H CYS A 9 11.481 3.394 -12.216 1.00 3.52 H new ATOM 0 HA CYS A 9 10.033 2.137 -10.339 1.00 11.00 H new ATOM 0 HB2 CYS A 9 10.352 1.183 -13.211 1.00 3.22 H new ATOM 0 HB3 CYS A 9 8.970 0.887 -12.175 1.00 3.22 H new ATOM 0 HG CYS A 9 7.864 2.876 -13.589 1.00 53.30 H new ATOM 160 N PRO A 10 11.268 0.153 -9.471 1.00 41.03 N ATOM 161 CA PRO A 10 11.825 -1.094 -8.940 1.00 24.32 C ATOM 162 C PRO A 10 10.979 -2.309 -9.305 1.00 21.13 C ATOM 163 O PRO A 10 11.479 -3.276 -9.881 1.00 74.23 O ATOM 164 CB PRO A 10 11.815 -0.871 -7.426 1.00 1.34 C ATOM 165 CG PRO A 10 10.734 0.129 -7.198 1.00 31.44 C ATOM 166 CD PRO A 10 10.732 1.020 -8.409 1.00 32.04 C ATOM 0 HA PRO A 10 12.814 -1.304 -9.347 1.00 24.32 H new ATOM 0 HB2 PRO A 10 11.615 -1.799 -6.890 1.00 1.34 H new ATOM 0 HB3 PRO A 10 12.778 -0.501 -7.074 1.00 1.34 H new ATOM 0 HG2 PRO A 10 9.769 -0.362 -7.073 1.00 31.44 H new ATOM 0 HG3 PRO A 10 10.919 0.704 -6.291 1.00 31.44 H new ATOM 0 HD2 PRO A 10 9.728 1.373 -8.647 1.00 32.04 H new ATOM 0 HD3 PRO A 10 11.353 1.903 -8.259 1.00 32.04 H new ATOM 174 N LEU A 11 9.696 -2.253 -8.966 1.00 32.51 N ATOM 175 CA LEU A 11 8.779 -3.350 -9.259 1.00 10.24 C ATOM 176 C LEU A 11 7.875 -3.004 -10.437 1.00 53.51 C ATOM 177 O LEU A 11 7.935 -3.642 -11.488 1.00 42.11 O ATOM 178 CB LEU A 11 7.930 -3.673 -8.028 1.00 23.43 C ATOM 179 CG LEU A 11 7.213 -5.024 -8.043 1.00 52.33 C ATOM 180 CD1 LEU A 11 6.054 -5.001 -9.028 1.00 11.03 C ATOM 181 CD2 LEU A 11 8.186 -6.141 -8.389 1.00 25.04 C ATOM 0 H LEU A 11 9.267 -1.461 -8.488 1.00 32.51 H new ATOM 0 HA LEU A 11 9.372 -4.225 -9.525 1.00 10.24 H new ATOM 0 HB2 LEU A 11 8.572 -3.635 -7.148 1.00 23.43 H new ATOM 0 HB3 LEU A 11 7.182 -2.889 -7.911 1.00 23.43 H new ATOM 0 HG LEU A 11 6.814 -5.213 -7.046 1.00 52.33 H new ATOM 0 HD11 LEU A 11 5.555 -5.970 -9.026 1.00 11.03 H new ATOM 0 HD12 LEU A 11 5.344 -4.227 -8.737 1.00 11.03 H new ATOM 0 HD13 LEU A 11 6.431 -4.789 -10.029 1.00 11.03 H new ATOM 0 HD21 LEU A 11 7.658 -7.095 -8.395 1.00 25.04 H new ATOM 0 HD22 LEU A 11 8.615 -5.958 -9.374 1.00 25.04 H new ATOM 0 HD23 LEU A 11 8.983 -6.172 -7.646 1.00 25.04 H new ATOM 193 N PHE A 12 7.038 -1.987 -10.256 1.00 31.24 N ATOM 194 CA PHE A 12 6.122 -1.555 -11.304 1.00 54.33 C ATOM 195 C PHE A 12 6.888 -1.005 -12.504 1.00 22.12 C ATOM 196 O PHE A 12 6.950 0.206 -12.713 1.00 25.41 O ATOM 197 CB PHE A 12 5.163 -0.490 -10.766 1.00 70.43 C ATOM 198 CG PHE A 12 5.776 0.878 -10.674 1.00 64.44 C ATOM 199 CD1 PHE A 12 6.952 1.078 -9.968 1.00 54.35 C ATOM 200 CD2 PHE A 12 5.177 1.963 -11.294 1.00 25.23 C ATOM 201 CE1 PHE A 12 7.519 2.336 -9.882 1.00 70.23 C ATOM 202 CE2 PHE A 12 5.740 3.222 -11.211 1.00 44.33 C ATOM 203 CZ PHE A 12 6.912 3.409 -10.504 1.00 12.33 C ATOM 0 H PHE A 12 6.976 -1.447 -9.393 1.00 31.24 H new ATOM 0 HA PHE A 12 5.547 -2.422 -11.628 1.00 54.33 H new ATOM 0 HB2 PHE A 12 4.286 -0.443 -11.411 1.00 70.43 H new ATOM 0 HB3 PHE A 12 4.816 -0.791 -9.777 1.00 70.43 H new ATOM 0 HD1 PHE A 12 7.431 0.242 -9.480 1.00 54.35 H new ATOM 0 HD2 PHE A 12 4.260 1.823 -11.848 1.00 25.23 H new ATOM 0 HE1 PHE A 12 8.436 2.479 -9.329 1.00 70.23 H new ATOM 0 HE2 PHE A 12 5.264 4.060 -11.699 1.00 44.33 H new ATOM 0 HZ PHE A 12 7.353 4.393 -10.438 1.00 12.33 H new ATOM 213 N GLY A 13 7.472 -1.906 -13.289 1.00 55.31 N ATOM 214 CA GLY A 13 8.227 -1.493 -14.457 1.00 40.13 C ATOM 215 C GLY A 13 7.764 -2.187 -15.723 1.00 34.24 C ATOM 216 O GLY A 13 6.668 -1.924 -16.219 1.00 30.22 O ATOM 0 H GLY A 13 7.435 -2.914 -13.137 1.00 55.31 H new ATOM 0 HA2 GLY A 13 8.134 -0.414 -14.583 1.00 40.13 H new ATOM 0 HA3 GLY A 13 9.284 -1.705 -14.296 1.00 40.13 H new ATOM 220 N LYS A 14 8.600 -3.076 -16.248 1.00 51.11 N ATOM 221 CA LYS A 14 8.271 -3.811 -17.464 1.00 5.31 C ATOM 222 C LYS A 14 6.858 -4.380 -17.390 1.00 64.34 C ATOM 223 O LYS A 14 6.236 -4.656 -18.415 1.00 71.21 O ATOM 224 CB LYS A 14 9.278 -4.942 -17.688 1.00 54.23 C ATOM 225 CG LYS A 14 10.716 -4.465 -17.791 1.00 50.15 C ATOM 226 CD LYS A 14 11.670 -5.411 -17.082 1.00 35.24 C ATOM 227 CE LYS A 14 12.285 -4.763 -15.851 1.00 34.13 C ATOM 228 NZ LYS A 14 11.387 -4.860 -14.666 1.00 64.10 N ATOM 0 H LYS A 14 9.511 -3.305 -15.850 1.00 51.11 H new ATOM 0 HA LYS A 14 8.320 -3.117 -18.303 1.00 5.31 H new ATOM 0 HB2 LYS A 14 9.199 -5.655 -16.868 1.00 54.23 H new ATOM 0 HB3 LYS A 14 9.015 -5.476 -18.601 1.00 54.23 H new ATOM 0 HG2 LYS A 14 10.998 -4.382 -18.841 1.00 50.15 H new ATOM 0 HG3 LYS A 14 10.802 -3.468 -17.358 1.00 50.15 H new ATOM 0 HD2 LYS A 14 11.137 -6.316 -16.790 1.00 35.24 H new ATOM 0 HD3 LYS A 14 12.461 -5.714 -17.768 1.00 35.24 H new ATOM 0 HE2 LYS A 14 13.237 -5.243 -15.625 1.00 34.13 H new ATOM 0 HE3 LYS A 14 12.498 -3.715 -16.060 1.00 34.13 H new ATOM 0 HZ1 LYS A 14 11.534 -4.035 -14.051 1.00 64.10 H new ATOM 0 HZ2 LYS A 14 10.396 -4.884 -14.982 1.00 64.10 H new ATOM 0 HZ3 LYS A 14 11.603 -5.729 -14.137 1.00 64.10 H new ATOM 242 N GLY A 15 6.357 -4.553 -16.171 1.00 0.40 N ATOM 243 CA GLY A 15 5.020 -5.087 -15.987 1.00 43.12 C ATOM 244 C GLY A 15 4.044 -4.576 -17.028 1.00 15.04 C ATOM 245 O GLY A 15 3.139 -5.297 -17.448 1.00 5.05 O ATOM 0 H GLY A 15 6.853 -4.333 -15.307 1.00 0.40 H new ATOM 0 HA2 GLY A 15 5.057 -6.175 -16.032 1.00 43.12 H new ATOM 0 HA3 GLY A 15 4.659 -4.821 -14.993 1.00 43.12 H new ATOM 249 N GLY A 16 4.225 -3.326 -17.444 1.00 35.20 N ATOM 250 CA GLY A 16 3.343 -2.740 -18.437 1.00 21.12 C ATOM 251 C GLY A 16 3.460 -3.417 -19.788 1.00 21.31 C ATOM 252 O GLY A 16 4.523 -3.403 -20.407 1.00 71.32 O ATOM 0 H GLY A 16 4.966 -2.709 -17.111 1.00 35.20 H new ATOM 0 HA2 GLY A 16 2.313 -2.808 -18.088 1.00 21.12 H new ATOM 0 HA3 GLY A 16 3.574 -1.680 -18.544 1.00 21.12 H new ATOM 257 N VAL B 1 10.119 -2.012 -28.444 1.00 62.11 N ATOM 258 CA VAL B 1 9.904 -1.138 -27.297 1.00 22.53 C ATOM 259 C VAL B 1 8.917 -0.025 -27.631 1.00 24.43 C ATOM 260 O VAL B 1 8.873 0.460 -28.760 1.00 43.55 O ATOM 261 CB VAL B 1 11.225 -0.511 -26.814 1.00 42.40 C ATOM 262 CG1 VAL B 1 11.891 0.265 -27.941 1.00 21.24 C ATOM 263 CG2 VAL B 1 10.980 0.387 -25.611 1.00 34.14 C ATOM 0 H1 VAL B 1 11.115 -2.309 -28.472 1.00 62.11 H new ATOM 0 H2 VAL B 1 9.510 -2.851 -28.360 1.00 62.11 H new ATOM 0 H3 VAL B 1 9.885 -1.501 -29.319 1.00 62.11 H new ATOM 0 HA VAL B 1 9.492 -1.757 -26.500 1.00 22.53 H new ATOM 0 HB VAL B 1 11.897 -1.313 -26.509 1.00 42.40 H new ATOM 0 HG11 VAL B 1 12.823 0.701 -27.581 1.00 21.24 H new ATOM 0 HG12 VAL B 1 12.102 -0.409 -28.771 1.00 21.24 H new ATOM 0 HG13 VAL B 1 11.225 1.059 -28.279 1.00 21.24 H new ATOM 0 HG21 VAL B 1 11.924 0.822 -25.283 1.00 34.14 H new ATOM 0 HG22 VAL B 1 10.290 1.184 -25.887 1.00 34.14 H new ATOM 0 HG23 VAL B 1 10.550 -0.201 -24.800 1.00 34.14 H new ATOM 273 N ALA B 2 8.127 0.374 -26.640 1.00 1.22 N ATOM 274 CA ALA B 2 7.142 1.432 -26.828 1.00 1.15 C ATOM 275 C ALA B 2 7.812 2.801 -26.890 1.00 34.22 C ATOM 276 O ALA B 2 7.827 3.447 -27.937 1.00 45.44 O ATOM 277 CB ALA B 2 6.111 1.397 -25.710 1.00 13.45 C ATOM 0 H ALA B 2 8.150 -0.019 -25.699 1.00 1.22 H new ATOM 0 HA ALA B 2 6.637 1.260 -27.779 1.00 1.15 H new ATOM 0 HB1 ALA B 2 5.382 2.192 -25.863 1.00 13.45 H new ATOM 0 HB2 ALA B 2 5.603 0.433 -25.714 1.00 13.45 H new ATOM 0 HB3 ALA B 2 6.609 1.541 -24.751 1.00 13.45 H new ATOM 283 N ARG B 3 8.363 3.237 -25.762 1.00 33.32 N ATOM 284 CA ARG B 3 9.032 4.530 -25.688 1.00 71.13 C ATOM 285 C ARG B 3 10.495 4.363 -25.288 1.00 13.14 C ATOM 286 O ARG B 3 11.256 3.665 -25.955 1.00 62.25 O ATOM 287 CB ARG B 3 8.319 5.441 -24.688 1.00 14.14 C ATOM 288 CG ARG B 3 6.852 5.674 -25.014 1.00 24.24 C ATOM 289 CD ARG B 3 6.002 5.719 -23.754 1.00 1.53 C ATOM 290 NE ARG B 3 4.903 6.674 -23.870 1.00 32.14 N ATOM 291 CZ ARG B 3 3.861 6.500 -24.675 1.00 13.41 C ATOM 292 NH1 ARG B 3 3.776 5.414 -25.431 1.00 4.42 N ATOM 293 NH2 ARG B 3 2.900 7.414 -24.725 1.00 12.22 N ATOM 0 H ARG B 3 8.359 2.713 -24.887 1.00 33.32 H new ATOM 0 HA ARG B 3 8.994 4.988 -26.676 1.00 71.13 H new ATOM 0 HB2 ARG B 3 8.396 5.004 -23.692 1.00 14.14 H new ATOM 0 HB3 ARG B 3 8.832 6.402 -24.655 1.00 14.14 H new ATOM 0 HG2 ARG B 3 6.744 6.611 -25.561 1.00 24.24 H new ATOM 0 HG3 ARG B 3 6.493 4.880 -25.668 1.00 24.24 H new ATOM 0 HD2 ARG B 3 5.600 4.726 -23.552 1.00 1.53 H new ATOM 0 HD3 ARG B 3 6.628 5.988 -22.903 1.00 1.53 H new ATOM 0 HE ARG B 3 4.938 7.520 -23.302 1.00 32.14 H new ATOM 0 HH11 ARG B 3 4.512 4.709 -25.395 1.00 4.42 H new ATOM 0 HH12 ARG B 3 2.974 5.284 -26.048 1.00 4.42 H new ATOM 0 HH21 ARG B 3 2.961 8.251 -24.145 1.00 12.22 H new ATOM 0 HH22 ARG B 3 2.100 7.280 -25.343 1.00 12.22 H new ATOM 307 N GLY B 4 10.881 5.010 -24.192 1.00 54.41 N ATOM 308 CA GLY B 4 12.251 4.921 -23.722 1.00 14.42 C ATOM 309 C GLY B 4 12.336 4.594 -22.244 1.00 63.53 C ATOM 310 O GLY B 4 12.513 5.484 -21.413 1.00 50.44 O ATOM 0 H GLY B 4 10.269 5.594 -23.622 1.00 54.41 H new ATOM 0 HA2 GLY B 4 12.778 4.156 -24.291 1.00 14.42 H new ATOM 0 HA3 GLY B 4 12.759 5.866 -23.912 1.00 14.42 H new ATOM 314 N TRP B 5 12.209 3.313 -21.916 1.00 43.01 N ATOM 315 CA TRP B 5 12.272 2.870 -20.528 1.00 13.22 C ATOM 316 C TRP B 5 13.528 3.398 -19.844 1.00 40.20 C ATOM 317 O TRP B 5 14.616 2.847 -20.011 1.00 22.13 O ATOM 318 CB TRP B 5 12.241 1.343 -20.456 1.00 72.33 C ATOM 319 CG TRP B 5 11.253 0.724 -21.399 1.00 21.25 C ATOM 320 CD1 TRP B 5 11.405 -0.440 -22.097 1.00 11.10 C ATOM 321 CD2 TRP B 5 9.963 1.237 -21.746 1.00 52.54 C ATOM 322 NE1 TRP B 5 10.287 -0.681 -22.858 1.00 55.42 N ATOM 323 CE2 TRP B 5 9.387 0.333 -22.660 1.00 51.12 C ATOM 324 CE3 TRP B 5 9.237 2.372 -21.374 1.00 31.14 C ATOM 325 CZ2 TRP B 5 8.121 0.531 -23.205 1.00 61.03 C ATOM 326 CZ3 TRP B 5 7.981 2.567 -21.916 1.00 31.02 C ATOM 327 CH2 TRP B 5 7.433 1.650 -22.823 1.00 11.22 C ATOM 0 H TRP B 5 12.062 2.563 -22.592 1.00 43.01 H new ATOM 0 HA TRP B 5 11.402 3.269 -20.006 1.00 13.22 H new ATOM 0 HB2 TRP B 5 13.236 0.956 -20.677 1.00 72.33 H new ATOM 0 HB3 TRP B 5 12.000 1.039 -19.437 1.00 72.33 H new ATOM 0 HD1 TRP B 5 12.276 -1.077 -22.057 1.00 11.10 H new ATOM 0 HE1 TRP B 5 10.149 -1.484 -23.471 1.00 55.42 H new ATOM 0 HE3 TRP B 5 9.650 3.084 -20.675 1.00 31.14 H new ATOM 0 HZ2 TRP B 5 7.697 -0.174 -23.905 1.00 61.03 H new ATOM 0 HZ3 TRP B 5 7.412 3.441 -21.636 1.00 31.02 H new ATOM 0 HH2 TRP B 5 6.448 1.830 -23.228 1.00 11.22 H new ATOM 338 N LYS B 6 13.371 4.469 -19.073 1.00 44.24 N ATOM 339 CA LYS B 6 14.493 5.071 -18.362 1.00 52.44 C ATOM 340 C LYS B 6 14.249 5.065 -16.857 1.00 21.13 C ATOM 341 O LYS B 6 14.137 4.005 -16.241 1.00 72.42 O ATOM 342 CB LYS B 6 14.720 6.505 -18.847 1.00 13.32 C ATOM 343 CG LYS B 6 15.087 6.599 -20.318 1.00 13.53 C ATOM 344 CD LYS B 6 14.337 7.727 -21.008 1.00 64.32 C ATOM 345 CE LYS B 6 15.094 9.042 -20.908 1.00 12.42 C ATOM 346 NZ LYS B 6 14.407 10.135 -21.650 1.00 15.42 N ATOM 0 H LYS B 6 12.477 4.938 -18.925 1.00 44.24 H new ATOM 0 HA LYS B 6 15.384 4.478 -18.570 1.00 52.44 H new ATOM 0 HB2 LYS B 6 13.816 7.087 -18.669 1.00 13.32 H new ATOM 0 HB3 LYS B 6 15.514 6.959 -18.253 1.00 13.32 H new ATOM 0 HG2 LYS B 6 16.160 6.761 -20.417 1.00 13.53 H new ATOM 0 HG3 LYS B 6 14.860 5.654 -20.812 1.00 13.53 H new ATOM 0 HD2 LYS B 6 14.182 7.474 -22.057 1.00 64.32 H new ATOM 0 HD3 LYS B 6 13.351 7.839 -20.558 1.00 64.32 H new ATOM 0 HE2 LYS B 6 15.197 9.323 -19.860 1.00 12.42 H new ATOM 0 HE3 LYS B 6 16.101 8.912 -21.303 1.00 12.42 H new ATOM 0 HZ1 LYS B 6 14.954 11.015 -21.558 1.00 15.42 H new ATOM 0 HZ2 LYS B 6 14.331 9.878 -22.655 1.00 15.42 H new ATOM 0 HZ3 LYS B 6 13.455 10.277 -21.256 1.00 15.42 H new ATOM 360 N ARG B 7 14.167 6.255 -16.270 1.00 20.51 N ATOM 361 CA ARG B 7 13.936 6.385 -14.836 1.00 41.13 C ATOM 362 C ARG B 7 12.442 6.396 -14.525 1.00 44.20 C ATOM 363 O ARG B 7 11.873 5.381 -14.122 1.00 43.40 O ATOM 364 CB ARG B 7 14.588 7.664 -14.308 1.00 13.24 C ATOM 365 CG ARG B 7 14.693 8.768 -15.347 1.00 2.32 C ATOM 366 CD ARG B 7 16.008 8.693 -16.108 1.00 14.20 C ATOM 367 NE ARG B 7 16.969 9.688 -15.640 1.00 53.32 N ATOM 368 CZ ARG B 7 16.853 10.990 -15.877 1.00 51.24 C ATOM 369 NH1 ARG B 7 15.823 11.452 -16.573 1.00 34.43 N ATOM 370 NH2 ARG B 7 17.769 11.834 -15.418 1.00 74.52 N ATOM 0 H ARG B 7 14.257 7.142 -16.765 1.00 20.51 H new ATOM 0 HA ARG B 7 14.386 5.525 -14.341 1.00 41.13 H new ATOM 0 HB2 ARG B 7 14.013 8.031 -13.458 1.00 13.24 H new ATOM 0 HB3 ARG B 7 15.586 7.427 -13.940 1.00 13.24 H new ATOM 0 HG2 ARG B 7 13.861 8.691 -16.047 1.00 2.32 H new ATOM 0 HG3 ARG B 7 14.609 9.739 -14.858 1.00 2.32 H new ATOM 0 HD2 ARG B 7 16.435 7.696 -15.997 1.00 14.20 H new ATOM 0 HD3 ARG B 7 15.820 8.842 -17.171 1.00 14.20 H new ATOM 0 HE ARG B 7 17.773 9.366 -15.102 1.00 53.32 H new ATOM 0 HH11 ARG B 7 15.117 10.807 -16.928 1.00 34.43 H new ATOM 0 HH12 ARG B 7 15.737 12.452 -16.753 1.00 34.43 H new ATOM 0 HH21 ARG B 7 18.563 11.483 -14.883 1.00 74.52 H new ATOM 0 HH22 ARG B 7 17.679 12.833 -15.601 1.00 74.52 H new ATOM 384 N LYS B 8 11.813 7.551 -14.714 1.00 75.31 N ATOM 385 CA LYS B 8 10.385 7.695 -14.455 1.00 10.52 C ATOM 386 C LYS B 8 9.566 6.871 -15.443 1.00 22.44 C ATOM 387 O LYS B 8 8.953 7.414 -16.362 1.00 61.42 O ATOM 388 CB LYS B 8 9.977 9.168 -14.542 1.00 34.22 C ATOM 389 CG LYS B 8 10.459 9.859 -15.805 1.00 41.13 C ATOM 390 CD LYS B 8 9.300 10.228 -16.716 1.00 63.45 C ATOM 391 CE LYS B 8 9.551 11.547 -17.431 1.00 71.42 C ATOM 392 NZ LYS B 8 10.099 11.340 -18.800 1.00 41.13 N ATOM 0 H LYS B 8 12.269 8.401 -15.046 1.00 75.31 H new ATOM 0 HA LYS B 8 10.185 7.327 -13.449 1.00 10.52 H new ATOM 0 HB2 LYS B 8 8.890 9.239 -14.491 1.00 34.22 H new ATOM 0 HB3 LYS B 8 10.372 9.697 -13.675 1.00 34.22 H new ATOM 0 HG2 LYS B 8 11.015 10.758 -15.539 1.00 41.13 H new ATOM 0 HG3 LYS B 8 11.148 9.204 -16.339 1.00 41.13 H new ATOM 0 HD2 LYS B 8 9.148 9.438 -17.451 1.00 63.45 H new ATOM 0 HD3 LYS B 8 8.384 10.299 -16.130 1.00 63.45 H new ATOM 0 HE2 LYS B 8 8.619 12.109 -17.494 1.00 71.42 H new ATOM 0 HE3 LYS B 8 10.248 12.149 -16.848 1.00 71.42 H new ATOM 0 HZ1 LYS B 8 10.256 12.262 -19.254 1.00 41.13 H new ATOM 0 HZ2 LYS B 8 11.001 10.826 -18.739 1.00 41.13 H new ATOM 0 HZ3 LYS B 8 9.423 10.787 -19.365 1.00 41.13 H new ATOM 406 N CYS B 9 9.559 5.556 -15.246 1.00 41.50 N ATOM 407 CA CYS B 9 8.815 4.656 -16.118 1.00 52.34 C ATOM 408 C CYS B 9 7.492 5.284 -16.547 1.00 12.51 C ATOM 409 O CYS B 9 6.512 5.297 -15.802 1.00 12.12 O ATOM 410 CB CYS B 9 8.554 3.325 -15.410 1.00 3.50 C ATOM 411 SG CYS B 9 8.259 3.482 -13.619 1.00 63.31 S ATOM 0 H CYS B 9 10.061 5.091 -14.490 1.00 41.50 H new ATOM 0 HA CYS B 9 9.417 4.474 -17.009 1.00 52.34 H new ATOM 0 HB2 CYS B 9 7.690 2.845 -15.869 1.00 3.50 H new ATOM 0 HB3 CYS B 9 9.408 2.667 -15.571 1.00 3.50 H new ATOM 0 HG CYS B 9 9.391 3.401 -12.984 1.00 63.31 H new ATOM 416 N PRO B 10 7.461 5.818 -17.777 1.00 45.40 N ATOM 417 CA PRO B 10 6.265 6.457 -18.333 1.00 41.33 C ATOM 418 C PRO B 10 5.159 5.453 -18.636 1.00 32.52 C ATOM 419 O PRO B 10 4.016 5.625 -18.210 1.00 31.12 O ATOM 420 CB PRO B 10 6.774 7.098 -19.627 1.00 62.21 C ATOM 421 CG PRO B 10 7.962 6.285 -20.010 1.00 64.11 C ATOM 422 CD PRO B 10 8.593 5.839 -18.720 1.00 15.03 C ATOM 0 HA PRO B 10 5.821 7.167 -17.635 1.00 41.33 H new ATOM 0 HB2 PRO B 10 6.012 7.077 -20.406 1.00 62.21 H new ATOM 0 HB3 PRO B 10 7.043 8.143 -19.472 1.00 62.21 H new ATOM 0 HG2 PRO B 10 7.669 5.429 -20.618 1.00 64.11 H new ATOM 0 HG3 PRO B 10 8.662 6.873 -20.604 1.00 64.11 H new ATOM 0 HD2 PRO B 10 9.054 4.856 -18.817 1.00 15.03 H new ATOM 0 HD3 PRO B 10 9.374 6.527 -18.396 1.00 15.03 H new ATOM 430 N LEU B 11 5.505 4.403 -19.373 1.00 32.22 N ATOM 431 CA LEU B 11 4.540 3.369 -19.732 1.00 23.10 C ATOM 432 C LEU B 11 4.690 2.148 -18.831 1.00 21.45 C ATOM 433 O LEU B 11 3.798 1.831 -18.044 1.00 31.44 O ATOM 434 CB LEU B 11 4.721 2.962 -21.195 1.00 74.15 C ATOM 435 CG LEU B 11 3.513 2.303 -21.863 1.00 13.33 C ATOM 436 CD1 LEU B 11 3.601 2.435 -23.375 1.00 72.42 C ATOM 437 CD2 LEU B 11 3.412 0.840 -21.458 1.00 34.05 C ATOM 0 H LEU B 11 6.446 4.245 -19.734 1.00 32.22 H new ATOM 0 HA LEU B 11 3.539 3.778 -19.595 1.00 23.10 H new ATOM 0 HB2 LEU B 11 4.988 3.850 -21.768 1.00 74.15 H new ATOM 0 HB3 LEU B 11 5.565 2.276 -21.259 1.00 74.15 H new ATOM 0 HG LEU B 11 2.612 2.815 -21.527 1.00 13.33 H new ATOM 0 HD11 LEU B 11 2.733 1.960 -23.833 1.00 72.42 H new ATOM 0 HD12 LEU B 11 3.623 3.490 -23.647 1.00 72.42 H new ATOM 0 HD13 LEU B 11 4.510 1.949 -23.730 1.00 72.42 H new ATOM 0 HD21 LEU B 11 2.547 0.387 -21.943 1.00 34.05 H new ATOM 0 HD22 LEU B 11 4.316 0.314 -21.765 1.00 34.05 H new ATOM 0 HD23 LEU B 11 3.300 0.769 -20.376 1.00 34.05 H new ATOM 449 N PHE B 12 5.825 1.467 -18.949 1.00 61.32 N ATOM 450 CA PHE B 12 6.093 0.281 -18.144 1.00 71.41 C ATOM 451 C PHE B 12 6.195 0.639 -16.665 1.00 5.44 C ATOM 452 O PHE B 12 7.288 0.691 -16.101 1.00 70.33 O ATOM 453 CB PHE B 12 7.385 -0.395 -18.607 1.00 61.24 C ATOM 454 CG PHE B 12 8.629 0.318 -18.160 1.00 14.34 C ATOM 455 CD1 PHE B 12 8.825 1.655 -18.467 1.00 11.10 C ATOM 456 CD2 PHE B 12 9.601 -0.347 -17.431 1.00 31.41 C ATOM 457 CE1 PHE B 12 9.969 2.314 -18.057 1.00 34.32 C ATOM 458 CE2 PHE B 12 10.747 0.306 -17.018 1.00 14.14 C ATOM 459 CZ PHE B 12 10.930 1.639 -17.330 1.00 61.21 C ATOM 0 H PHE B 12 6.574 1.716 -19.595 1.00 61.32 H new ATOM 0 HA PHE B 12 5.262 -0.412 -18.275 1.00 71.41 H new ATOM 0 HB2 PHE B 12 7.406 -1.417 -18.229 1.00 61.24 H new ATOM 0 HB3 PHE B 12 7.383 -0.457 -19.695 1.00 61.24 H new ATOM 0 HD1 PHE B 12 8.076 2.188 -19.033 1.00 11.10 H new ATOM 0 HD2 PHE B 12 9.462 -1.389 -17.182 1.00 31.41 H new ATOM 0 HE1 PHE B 12 10.111 3.356 -18.305 1.00 34.32 H new ATOM 0 HE2 PHE B 12 11.498 -0.225 -16.452 1.00 14.14 H new ATOM 0 HZ PHE B 12 11.823 2.153 -17.006 1.00 61.21 H new ATOM 469 N GLY B 13 5.048 0.888 -16.041 1.00 33.32 N ATOM 470 CA GLY B 13 5.029 1.239 -14.633 1.00 5.31 C ATOM 471 C GLY B 13 4.103 0.352 -13.826 1.00 31.13 C ATOM 472 O GLY B 13 4.411 -0.813 -13.573 1.00 35.13 O ATOM 0 H GLY B 13 4.131 0.853 -16.486 1.00 33.32 H new ATOM 0 HA2 GLY B 13 6.039 1.166 -14.230 1.00 5.31 H new ATOM 0 HA3 GLY B 13 4.717 2.278 -14.525 1.00 5.31 H new ATOM 476 N LYS B 14 2.965 0.903 -13.418 1.00 12.20 N ATOM 477 CA LYS B 14 1.989 0.155 -12.634 1.00 4.11 C ATOM 478 C LYS B 14 1.743 -1.222 -13.242 1.00 42.12 C ATOM 479 O LYS B 14 1.331 -2.152 -12.551 1.00 14.04 O ATOM 480 CB LYS B 14 0.672 0.929 -12.547 1.00 41.14 C ATOM 481 CG LYS B 14 0.807 2.286 -11.878 1.00 53.14 C ATOM 482 CD LYS B 14 0.525 3.418 -12.852 1.00 11.21 C ATOM 483 CE LYS B 14 0.917 4.766 -12.268 1.00 4.55 C ATOM 484 NZ LYS B 14 0.228 5.033 -10.975 1.00 33.42 N ATOM 0 H LYS B 14 2.695 1.866 -13.618 1.00 12.20 H new ATOM 0 HA LYS B 14 2.392 0.023 -11.630 1.00 4.11 H new ATOM 0 HB2 LYS B 14 0.274 1.067 -13.552 1.00 41.14 H new ATOM 0 HB3 LYS B 14 -0.055 0.332 -11.996 1.00 41.14 H new ATOM 0 HG2 LYS B 14 0.117 2.348 -11.037 1.00 53.14 H new ATOM 0 HG3 LYS B 14 1.813 2.395 -11.474 1.00 53.14 H new ATOM 0 HD2 LYS B 14 1.074 3.248 -13.778 1.00 11.21 H new ATOM 0 HD3 LYS B 14 -0.535 3.425 -13.107 1.00 11.21 H new ATOM 0 HE2 LYS B 14 1.996 4.796 -12.117 1.00 4.55 H new ATOM 0 HE3 LYS B 14 0.672 5.555 -12.979 1.00 4.55 H new ATOM 0 HZ1 LYS B 14 0.372 6.026 -10.703 1.00 33.42 H new ATOM 0 HZ2 LYS B 14 -0.790 4.847 -11.079 1.00 33.42 H new ATOM 0 HZ3 LYS B 14 0.620 4.412 -10.238 1.00 33.42 H new ATOM 498 N GLY B 15 2.001 -1.345 -14.541 1.00 14.01 N ATOM 499 CA GLY B 15 1.802 -2.612 -15.220 1.00 22.34 C ATOM 500 C GLY B 15 2.221 -3.796 -14.371 1.00 63.31 C ATOM 501 O GLY B 15 1.631 -4.872 -14.459 1.00 15.24 O ATOM 0 H GLY B 15 2.344 -0.590 -15.135 1.00 14.01 H new ATOM 0 HA2 GLY B 15 0.751 -2.715 -15.489 1.00 22.34 H new ATOM 0 HA3 GLY B 15 2.371 -2.616 -16.150 1.00 22.34 H new ATOM 505 N GLY B 16 3.246 -3.599 -13.547 1.00 64.04 N ATOM 506 CA GLY B 16 3.728 -4.669 -12.693 1.00 12.41 C ATOM 507 C GLY B 16 2.706 -5.085 -11.653 1.00 42.52 C ATOM 508 O GLY B 16 2.278 -6.238 -11.621 1.00 20.12 O ATOM 0 H GLY B 16 3.751 -2.718 -13.456 1.00 64.04 H new ATOM 0 HA2 GLY B 16 3.988 -5.531 -13.307 1.00 12.41 H new ATOM 0 HA3 GLY B 16 4.641 -4.347 -12.192 1.00 12.41 H new