USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 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= -23.6! USER MOD Set 1.2: B 9 CYS SG : rot -90:sc= -16.4! 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= -0.0358 (180deg=-0.499) 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 7.278 3.736 -5.230 1.00 43.11 N ATOM 59 CA TRP A 5 7.137 4.130 -6.627 1.00 61.24 C ATOM 60 C TRP A 5 7.688 5.533 -6.856 1.00 64.31 C ATOM 61 O TRP A 5 6.965 6.522 -6.739 1.00 32.01 O ATOM 62 CB TRP A 5 5.668 4.071 -7.049 1.00 60.33 C ATOM 63 CG TRP A 5 4.951 2.858 -6.537 1.00 1.43 C ATOM 64 CD1 TRP A 5 3.653 2.790 -6.117 1.00 43.01 C ATOM 65 CD2 TRP A 5 5.493 1.541 -6.388 1.00 12.40 C ATOM 66 NE1 TRP A 5 3.356 1.510 -5.716 1.00 74.25 N ATOM 67 CE2 TRP A 5 4.467 0.725 -5.874 1.00 31.43 C ATOM 68 CE3 TRP A 5 6.744 0.972 -6.641 1.00 53.21 C ATOM 69 CZ2 TRP A 5 4.656 -0.629 -5.608 1.00 2.13 C ATOM 70 CZ3 TRP A 5 6.930 -0.371 -6.376 1.00 61.13 C ATOM 71 CH2 TRP A 5 5.891 -1.160 -5.865 1.00 10.22 C ATOM 0 HA TRP A 5 7.711 3.431 -7.235 1.00 61.24 H new ATOM 0 HB2 TRP A 5 5.158 4.965 -6.689 1.00 60.33 H new ATOM 0 HB3 TRP A 5 5.609 4.087 -8.137 1.00 60.33 H new ATOM 0 HD1 TRP A 5 2.962 3.620 -6.102 1.00 43.01 H new ATOM 0 HE1 TRP A 5 2.454 1.195 -5.358 1.00 74.25 H new ATOM 0 HE3 TRP A 5 7.551 1.571 -7.037 1.00 53.21 H new ATOM 0 HZ2 TRP A 5 3.856 -1.238 -5.213 1.00 2.13 H new ATOM 0 HZ3 TRP A 5 7.893 -0.821 -6.566 1.00 61.13 H new ATOM 0 HH2 TRP A 5 6.068 -2.207 -5.670 1.00 10.22 H new ATOM 82 N LYS A 6 8.974 5.613 -7.183 1.00 73.41 N ATOM 83 CA LYS A 6 9.623 6.895 -7.430 1.00 74.20 C ATOM 84 C LYS A 6 10.051 7.016 -8.889 1.00 20.20 C ATOM 85 O LYS A 6 9.219 6.976 -9.795 1.00 72.53 O ATOM 86 CB LYS A 6 10.838 7.059 -6.515 1.00 64.02 C ATOM 87 CG LYS A 6 10.495 7.029 -5.036 1.00 30.11 C ATOM 88 CD LYS A 6 11.611 6.402 -4.217 1.00 72.10 C ATOM 89 CE LYS A 6 11.780 7.102 -2.877 1.00 70.03 C ATOM 90 NZ LYS A 6 13.137 7.696 -2.730 1.00 4.34 N ATOM 0 H LYS A 6 9.587 4.804 -7.283 1.00 73.41 H new ATOM 0 HA LYS A 6 8.904 7.686 -7.214 1.00 74.20 H new ATOM 0 HB2 LYS A 6 11.553 6.265 -6.729 1.00 64.02 H new ATOM 0 HB3 LYS A 6 11.331 8.003 -6.746 1.00 64.02 H new ATOM 0 HG2 LYS A 6 10.310 8.044 -4.684 1.00 30.11 H new ATOM 0 HG3 LYS A 6 9.573 6.467 -4.887 1.00 30.11 H new ATOM 0 HD2 LYS A 6 11.394 5.347 -4.053 1.00 72.10 H new ATOM 0 HD3 LYS A 6 12.546 6.452 -4.775 1.00 72.10 H new ATOM 0 HE2 LYS A 6 11.028 7.885 -2.779 1.00 70.03 H new ATOM 0 HE3 LYS A 6 11.606 6.390 -2.070 1.00 70.03 H new ATOM 0 HZ1 LYS A 6 13.213 8.164 -1.804 1.00 4.34 H new ATOM 0 HZ2 LYS A 6 13.854 6.946 -2.798 1.00 4.34 H new ATOM 0 HZ3 LYS A 6 13.294 8.394 -3.485 1.00 4.34 H new ATOM 104 N ARG A 7 11.354 7.163 -9.108 1.00 74.43 N ATOM 105 CA ARG A 7 11.892 7.289 -10.457 1.00 73.24 C ATOM 106 C ARG A 7 12.087 5.917 -11.095 1.00 61.44 C ATOM 107 O ARG A 7 11.223 5.431 -11.826 1.00 24.42 O ATOM 108 CB ARG A 7 13.222 8.045 -10.430 1.00 75.52 C ATOM 109 CG ARG A 7 13.068 9.539 -10.196 1.00 64.53 C ATOM 110 CD ARG A 7 12.343 10.212 -11.351 1.00 30.32 C ATOM 111 NE ARG A 7 12.897 11.529 -11.652 1.00 21.01 N ATOM 112 CZ ARG A 7 14.051 11.714 -12.284 1.00 55.03 C ATOM 113 NH1 ARG A 7 14.768 10.672 -12.681 1.00 33.34 N ATOM 114 NH2 ARG A 7 14.488 12.944 -12.522 1.00 25.22 N ATOM 0 H ARG A 7 12.056 7.198 -8.369 1.00 74.43 H new ATOM 0 HA ARG A 7 11.175 7.850 -11.056 1.00 73.24 H new ATOM 0 HB2 ARG A 7 13.853 7.626 -9.646 1.00 75.52 H new ATOM 0 HB3 ARG A 7 13.740 7.885 -11.375 1.00 75.52 H new ATOM 0 HG2 ARG A 7 12.517 9.709 -9.271 1.00 64.53 H new ATOM 0 HG3 ARG A 7 14.051 9.992 -10.069 1.00 64.53 H new ATOM 0 HD2 ARG A 7 12.408 9.580 -12.237 1.00 30.32 H new ATOM 0 HD3 ARG A 7 11.285 10.311 -11.107 1.00 30.32 H new ATOM 0 HE ARG A 7 12.369 12.352 -11.361 1.00 21.01 H new ATOM 0 HH11 ARG A 7 14.434 9.725 -12.502 1.00 33.34 H new ATOM 0 HH12 ARG A 7 15.654 10.817 -13.166 1.00 33.34 H new ATOM 0 HH21 ARG A 7 13.938 13.748 -12.220 1.00 25.22 H new ATOM 0 HH22 ARG A 7 15.374 13.085 -13.007 1.00 25.22 H new ATOM 128 N LYS A 8 13.228 5.297 -10.815 1.00 64.30 N ATOM 129 CA LYS A 8 13.539 3.980 -11.360 1.00 14.31 C ATOM 130 C LYS A 8 12.534 2.940 -10.875 1.00 53.21 C ATOM 131 O LYS A 8 12.781 2.230 -9.900 1.00 65.22 O ATOM 132 CB LYS A 8 14.955 3.561 -10.961 1.00 2.24 C ATOM 133 CG LYS A 8 15.242 3.722 -9.478 1.00 0.32 C ATOM 134 CD LYS A 8 15.448 2.378 -8.800 1.00 73.13 C ATOM 135 CE LYS A 8 16.923 2.022 -8.704 1.00 4.54 C ATOM 136 NZ LYS A 8 17.515 2.456 -7.407 1.00 54.14 N ATOM 0 H LYS A 8 13.954 5.686 -10.213 1.00 64.30 H new ATOM 0 HA LYS A 8 13.478 4.040 -12.447 1.00 14.31 H new ATOM 0 HB2 LYS A 8 15.109 2.519 -11.241 1.00 2.24 H new ATOM 0 HB3 LYS A 8 15.673 4.153 -11.528 1.00 2.24 H new ATOM 0 HG2 LYS A 8 16.131 4.338 -9.343 1.00 0.32 H new ATOM 0 HG3 LYS A 8 14.415 4.248 -9.001 1.00 0.32 H new ATOM 0 HD2 LYS A 8 15.013 2.403 -7.801 1.00 73.13 H new ATOM 0 HD3 LYS A 8 14.921 1.604 -9.358 1.00 73.13 H new ATOM 0 HE2 LYS A 8 17.045 0.945 -8.816 1.00 4.54 H new ATOM 0 HE3 LYS A 8 17.464 2.491 -9.526 1.00 4.54 H new ATOM 0 HZ1 LYS A 8 18.521 2.195 -7.380 1.00 54.14 H new ATOM 0 HZ2 LYS A 8 17.422 3.487 -7.311 1.00 54.14 H new ATOM 0 HZ3 LYS A 8 17.015 1.989 -6.624 1.00 54.14 H new ATOM 150 N CYS A 9 11.400 2.855 -11.562 1.00 75.31 N ATOM 151 CA CYS A 9 10.357 1.901 -11.203 1.00 22.23 C ATOM 152 C CYS A 9 10.961 0.550 -10.831 1.00 61.52 C ATOM 153 O CYS A 9 11.353 -0.241 -11.690 1.00 41.41 O ATOM 154 CB CYS A 9 9.372 1.730 -12.360 1.00 54.34 C ATOM 155 SG CYS A 9 8.628 3.289 -12.940 1.00 4.21 S ATOM 0 H CYS A 9 11.180 3.436 -12.371 1.00 75.31 H new ATOM 0 HA CYS A 9 9.824 2.293 -10.337 1.00 22.23 H new ATOM 0 HB2 CYS A 9 9.887 1.253 -13.194 1.00 54.34 H new ATOM 0 HB3 CYS A 9 8.576 1.054 -12.048 1.00 54.34 H new ATOM 0 HG CYS A 9 7.451 3.050 -13.436 1.00 4.21 H new ATOM 160 N PRO A 10 11.038 0.276 -9.520 1.00 43.42 N ATOM 161 CA PRO A 10 11.592 -0.979 -9.004 1.00 42.04 C ATOM 162 C PRO A 10 10.693 -2.174 -9.300 1.00 71.34 C ATOM 163 O PRO A 10 11.106 -3.126 -9.964 1.00 23.21 O ATOM 164 CB PRO A 10 11.678 -0.735 -7.496 1.00 25.23 C ATOM 165 CG PRO A 10 10.640 0.297 -7.219 1.00 24.22 C ATOM 166 CD PRO A 10 10.590 1.172 -8.441 1.00 22.14 C ATOM 0 HA PRO A 10 12.549 -1.222 -9.465 1.00 42.04 H new ATOM 0 HB2 PRO A 10 11.486 -1.650 -6.935 1.00 25.23 H new ATOM 0 HB3 PRO A 10 12.670 -0.386 -7.207 1.00 25.23 H new ATOM 0 HG2 PRO A 10 9.671 -0.165 -7.030 1.00 24.22 H new ATOM 0 HG3 PRO A 10 10.894 0.878 -6.333 1.00 24.22 H new ATOM 0 HD2 PRO A 10 9.584 1.550 -8.624 1.00 22.14 H new ATOM 0 HD3 PRO A 10 11.243 2.039 -8.341 1.00 22.14 H new ATOM 174 N LEU A 11 9.462 -2.119 -8.805 1.00 75.11 N ATOM 175 CA LEU A 11 8.502 -3.198 -9.017 1.00 45.21 C ATOM 176 C LEU A 11 7.522 -2.844 -10.131 1.00 1.33 C ATOM 177 O LEU A 11 7.478 -3.507 -11.167 1.00 53.32 O ATOM 178 CB LEU A 11 7.739 -3.490 -7.724 1.00 4.20 C ATOM 179 CG LEU A 11 8.570 -4.042 -6.565 1.00 13.03 C ATOM 180 CD1 LEU A 11 9.153 -2.907 -5.738 1.00 44.20 C ATOM 181 CD2 LEU A 11 7.725 -4.959 -5.693 1.00 34.31 C ATOM 0 H LEU A 11 9.104 -1.339 -8.254 1.00 75.11 H new ATOM 0 HA LEU A 11 9.054 -4.089 -9.314 1.00 45.21 H new ATOM 0 HB2 LEU A 11 7.258 -2.569 -7.394 1.00 4.20 H new ATOM 0 HB3 LEU A 11 6.945 -4.202 -7.947 1.00 4.20 H new ATOM 0 HG LEU A 11 9.394 -4.623 -6.979 1.00 13.03 H new ATOM 0 HD11 LEU A 11 9.741 -3.319 -4.918 1.00 44.20 H new ATOM 0 HD12 LEU A 11 9.792 -2.289 -6.368 1.00 44.20 H new ATOM 0 HD13 LEU A 11 8.344 -2.298 -5.334 1.00 44.20 H new ATOM 0 HD21 LEU A 11 8.332 -5.343 -4.873 1.00 34.31 H new ATOM 0 HD22 LEU A 11 6.881 -4.400 -5.289 1.00 34.31 H new ATOM 0 HD23 LEU A 11 7.356 -5.792 -6.292 1.00 34.31 H new ATOM 193 N PHE A 12 6.739 -1.793 -9.910 1.00 52.04 N ATOM 194 CA PHE A 12 5.760 -1.349 -10.896 1.00 34.42 C ATOM 195 C PHE A 12 6.450 -0.844 -12.159 1.00 70.33 C ATOM 196 O PHE A 12 6.530 0.360 -12.397 1.00 3.11 O ATOM 197 CB PHE A 12 4.877 -0.247 -10.308 1.00 14.31 C ATOM 198 CG PHE A 12 5.530 1.106 -10.303 1.00 70.24 C ATOM 199 CD1 PHE A 12 6.763 1.292 -9.700 1.00 64.03 C ATOM 200 CD2 PHE A 12 4.910 2.191 -10.902 1.00 3.02 C ATOM 201 CE1 PHE A 12 7.368 2.535 -9.695 1.00 15.23 C ATOM 202 CE2 PHE A 12 5.510 3.436 -10.900 1.00 13.33 C ATOM 203 CZ PHE A 12 6.739 3.609 -10.294 1.00 62.13 C ATOM 0 H PHE A 12 6.763 -1.233 -9.058 1.00 52.04 H new ATOM 0 HA PHE A 12 5.136 -2.202 -11.161 1.00 34.42 H new ATOM 0 HB2 PHE A 12 3.950 -0.192 -10.879 1.00 14.31 H new ATOM 0 HB3 PHE A 12 4.607 -0.515 -9.287 1.00 14.31 H new ATOM 0 HD1 PHE A 12 7.258 0.456 -9.228 1.00 64.03 H new ATOM 0 HD2 PHE A 12 3.948 2.062 -11.375 1.00 3.02 H new ATOM 0 HE1 PHE A 12 8.331 2.666 -9.224 1.00 15.23 H new ATOM 0 HE2 PHE A 12 5.018 4.273 -11.372 1.00 13.33 H new ATOM 0 HZ PHE A 12 7.207 4.582 -10.288 1.00 62.13 H new ATOM 213 N GLY A 13 6.948 -1.776 -12.967 1.00 51.32 N ATOM 214 CA GLY A 13 7.626 -1.406 -14.196 1.00 73.41 C ATOM 215 C GLY A 13 7.058 -2.118 -15.408 1.00 21.51 C ATOM 216 O GLY A 13 5.943 -1.829 -15.842 1.00 40.12 O ATOM 0 H GLY A 13 6.894 -2.779 -12.792 1.00 51.32 H new ATOM 0 HA2 GLY A 13 7.547 -0.329 -14.341 1.00 73.41 H new ATOM 0 HA3 GLY A 13 8.687 -1.638 -14.106 1.00 73.41 H new ATOM 220 N LYS A 14 7.827 -3.052 -15.957 1.00 61.44 N ATOM 221 CA LYS A 14 7.396 -3.809 -17.127 1.00 52.40 C ATOM 222 C LYS A 14 5.980 -4.344 -16.937 1.00 62.21 C ATOM 223 O LYS A 14 5.283 -4.641 -17.906 1.00 63.43 O ATOM 224 CB LYS A 14 8.359 -4.967 -17.395 1.00 22.14 C ATOM 225 CG LYS A 14 9.747 -4.519 -17.817 1.00 43.45 C ATOM 226 CD LYS A 14 10.818 -5.072 -16.893 1.00 22.53 C ATOM 227 CE LYS A 14 12.110 -4.277 -16.997 1.00 4.13 C ATOM 228 NZ LYS A 14 13.012 -4.819 -18.050 1.00 65.51 N ATOM 0 H LYS A 14 8.753 -3.303 -15.610 1.00 61.44 H new ATOM 0 HA LYS A 14 7.400 -3.137 -17.985 1.00 52.40 H new ATOM 0 HB2 LYS A 14 8.441 -5.576 -16.495 1.00 22.14 H new ATOM 0 HB3 LYS A 14 7.940 -5.604 -18.174 1.00 22.14 H new ATOM 0 HG2 LYS A 14 9.941 -4.848 -18.838 1.00 43.45 H new ATOM 0 HG3 LYS A 14 9.794 -3.430 -17.818 1.00 43.45 H new ATOM 0 HD2 LYS A 14 10.459 -5.051 -15.864 1.00 22.53 H new ATOM 0 HD3 LYS A 14 11.011 -6.116 -17.142 1.00 22.53 H new ATOM 0 HE2 LYS A 14 11.878 -3.235 -17.218 1.00 4.13 H new ATOM 0 HE3 LYS A 14 12.624 -4.292 -16.036 1.00 4.13 H new ATOM 0 HZ1 LYS A 14 13.881 -4.250 -18.089 1.00 65.51 H new ATOM 0 HZ2 LYS A 14 13.254 -5.805 -17.826 1.00 65.51 H new ATOM 0 HZ3 LYS A 14 12.532 -4.781 -18.972 1.00 65.51 H new ATOM 242 N GLY A 15 5.561 -4.463 -15.681 1.00 31.51 N ATOM 243 CA GLY A 15 4.230 -4.962 -15.387 1.00 51.23 C ATOM 244 C GLY A 15 3.189 -4.445 -16.361 1.00 4.32 C ATOM 245 O GLY A 15 2.233 -5.146 -16.689 1.00 2.22 O ATOM 0 H GLY A 15 6.119 -4.223 -14.862 1.00 31.51 H new ATOM 0 HA2 GLY A 15 4.239 -6.052 -15.414 1.00 51.23 H new ATOM 0 HA3 GLY A 15 3.952 -4.671 -14.374 1.00 51.23 H new ATOM 249 N GLY A 16 3.375 -3.212 -16.823 1.00 53.14 N ATOM 250 CA GLY A 16 2.435 -2.622 -17.759 1.00 4.41 C ATOM 251 C GLY A 16 2.466 -3.297 -19.116 1.00 23.25 C ATOM 252 O GLY A 16 3.520 -3.397 -19.743 1.00 73.50 O ATOM 0 H GLY A 16 4.159 -2.612 -16.566 1.00 53.14 H new ATOM 0 HA2 GLY A 16 1.428 -2.687 -17.347 1.00 4.41 H new ATOM 0 HA3 GLY A 16 2.663 -1.563 -17.878 1.00 4.41 H new ATOM 257 N VAL B 1 8.520 -2.587 -28.146 1.00 11.41 N ATOM 258 CA VAL B 1 8.414 -1.642 -27.041 1.00 1.25 C ATOM 259 C VAL B 1 7.469 -0.496 -27.385 1.00 62.13 C ATOM 260 O VAL B 1 7.394 -0.065 -28.535 1.00 74.24 O ATOM 261 CB VAL B 1 9.791 -1.062 -26.664 1.00 55.12 C ATOM 262 CG1 VAL B 1 9.656 -0.061 -25.527 1.00 14.20 C ATOM 263 CG2 VAL B 1 10.755 -2.178 -26.291 1.00 75.04 C ATOM 0 H1 VAL B 1 8.906 -3.487 -27.797 1.00 11.41 H new ATOM 0 H2 VAL B 1 7.578 -2.750 -28.555 1.00 11.41 H new ATOM 0 H3 VAL B 1 9.152 -2.199 -28.875 1.00 11.41 H new ATOM 0 HA VAL B 1 8.015 -2.194 -26.190 1.00 1.25 H new ATOM 0 HB VAL B 1 10.195 -0.539 -27.531 1.00 55.12 H new ATOM 0 HG11 VAL B 1 10.639 0.338 -25.275 1.00 14.20 H new ATOM 0 HG12 VAL B 1 9.002 0.754 -25.836 1.00 14.20 H new ATOM 0 HG13 VAL B 1 9.231 -0.557 -24.654 1.00 14.20 H new ATOM 0 HG21 VAL B 1 11.722 -1.750 -26.028 1.00 75.04 H new ATOM 0 HG22 VAL B 1 10.359 -2.731 -25.440 1.00 75.04 H new ATOM 0 HG23 VAL B 1 10.875 -2.853 -27.138 1.00 75.04 H new ATOM 273 N ALA B 2 6.750 -0.007 -26.380 1.00 42.34 N ATOM 274 CA ALA B 2 5.812 1.091 -26.576 1.00 54.24 C ATOM 275 C ALA B 2 6.545 2.417 -26.747 1.00 4.02 C ATOM 276 O ALA B 2 6.537 3.008 -27.827 1.00 60.50 O ATOM 277 CB ALA B 2 4.840 1.170 -25.408 1.00 60.22 C ATOM 0 H ALA B 2 6.799 -0.354 -25.422 1.00 42.34 H new ATOM 0 HA ALA B 2 5.250 0.897 -27.490 1.00 54.24 H new ATOM 0 HB1 ALA B 2 4.145 1.995 -25.568 1.00 60.22 H new ATOM 0 HB2 ALA B 2 4.283 0.236 -25.334 1.00 60.22 H new ATOM 0 HB3 ALA B 2 5.394 1.336 -24.484 1.00 60.22 H new ATOM 283 N ARG B 3 7.179 2.880 -25.674 1.00 34.31 N ATOM 284 CA ARG B 3 7.916 4.137 -25.705 1.00 14.22 C ATOM 285 C ARG B 3 9.389 3.912 -25.380 1.00 65.33 C ATOM 286 O ARG B 3 10.077 3.152 -26.062 1.00 54.40 O ATOM 287 CB ARG B 3 7.310 5.132 -24.713 1.00 5.22 C ATOM 288 CG ARG B 3 5.848 5.447 -24.982 1.00 0.23 C ATOM 289 CD ARG B 3 5.642 5.971 -26.394 1.00 75.24 C ATOM 290 NE ARG B 3 4.488 6.862 -26.485 1.00 32.33 N ATOM 291 CZ ARG B 3 3.230 6.448 -26.379 1.00 11.22 C ATOM 292 NH1 ARG B 3 2.965 5.164 -26.180 1.00 1.45 N ATOM 293 NH2 ARG B 3 2.234 7.320 -26.472 1.00 33.31 N ATOM 0 H ARG B 3 7.197 2.403 -24.773 1.00 34.31 H new ATOM 0 HA ARG B 3 7.843 4.547 -26.712 1.00 14.22 H new ATOM 0 HB2 ARG B 3 7.407 4.731 -23.704 1.00 5.22 H new ATOM 0 HB3 ARG B 3 7.884 6.058 -24.744 1.00 5.22 H new ATOM 0 HG2 ARG B 3 5.248 4.549 -24.835 1.00 0.23 H new ATOM 0 HG3 ARG B 3 5.496 6.187 -24.263 1.00 0.23 H new ATOM 0 HD2 ARG B 3 6.537 6.503 -26.717 1.00 75.24 H new ATOM 0 HD3 ARG B 3 5.506 5.132 -27.076 1.00 75.24 H new ATOM 0 HE ARG B 3 4.657 7.856 -26.638 1.00 32.33 H new ATOM 0 HH11 ARG B 3 3.728 4.491 -26.108 1.00 1.45 H new ATOM 0 HH12 ARG B 3 1.998 4.849 -26.099 1.00 1.45 H new ATOM 0 HH21 ARG B 3 2.434 8.308 -26.625 1.00 33.31 H new ATOM 0 HH22 ARG B 3 1.268 7.002 -26.391 1.00 33.31 H new ATOM 307 N GLY B 4 9.869 4.578 -24.334 1.00 34.20 N ATOM 308 CA GLY B 4 11.258 4.437 -23.938 1.00 14.21 C ATOM 309 C GLY B 4 11.412 4.141 -22.459 1.00 73.23 C ATOM 310 O GLY B 4 11.678 5.042 -21.664 1.00 32.55 O ATOM 0 H GLY B 4 9.320 5.213 -23.754 1.00 34.20 H new ATOM 0 HA2 GLY B 4 11.718 3.635 -24.516 1.00 14.21 H new ATOM 0 HA3 GLY B 4 11.796 5.353 -24.180 1.00 14.21 H new ATOM 314 N TRP B 5 11.243 2.876 -22.091 1.00 13.34 N ATOM 315 CA TRP B 5 11.363 2.464 -20.697 1.00 0.23 C ATOM 316 C TRP B 5 12.677 2.951 -20.097 1.00 25.13 C ATOM 317 O TRP B 5 13.728 2.344 -20.303 1.00 25.30 O ATOM 318 CB TRP B 5 11.269 0.942 -20.584 1.00 23.34 C ATOM 319 CG TRP B 5 10.172 0.351 -21.417 1.00 24.44 C ATOM 320 CD1 TRP B 5 10.191 -0.853 -22.061 1.00 34.52 C ATOM 321 CD2 TRP B 5 8.897 0.938 -21.697 1.00 3.45 C ATOM 322 NE1 TRP B 5 9.003 -1.050 -22.724 1.00 45.44 N ATOM 323 CE2 TRP B 5 8.193 0.035 -22.516 1.00 32.31 C ATOM 324 CE3 TRP B 5 8.281 2.139 -21.333 1.00 62.11 C ATOM 325 CZ2 TRP B 5 6.905 0.297 -22.977 1.00 65.50 C ATOM 326 CZ3 TRP B 5 7.004 2.397 -21.792 1.00 14.41 C ATOM 327 CH2 TRP B 5 6.326 1.480 -22.606 1.00 25.41 C ATOM 0 H TRP B 5 11.023 2.119 -22.738 1.00 13.34 H new ATOM 0 HA TRP B 5 10.542 2.914 -20.139 1.00 0.23 H new ATOM 0 HB2 TRP B 5 12.220 0.503 -20.885 1.00 23.34 H new ATOM 0 HB3 TRP B 5 11.109 0.672 -19.540 1.00 23.34 H new ATOM 0 HD1 TRP B 5 11.018 -1.548 -22.051 1.00 34.52 H new ATOM 0 HE1 TRP B 5 8.764 -1.871 -23.280 1.00 45.44 H new ATOM 0 HE3 TRP B 5 8.794 2.852 -20.705 1.00 62.11 H new ATOM 0 HZ2 TRP B 5 6.382 -0.409 -23.605 1.00 65.50 H new ATOM 0 HZ3 TRP B 5 6.519 3.323 -21.518 1.00 14.41 H new ATOM 0 HH2 TRP B 5 5.328 1.711 -22.947 1.00 25.41 H new ATOM 338 N LYS B 6 12.612 4.050 -19.353 1.00 23.12 N ATOM 339 CA LYS B 6 13.797 4.618 -18.721 1.00 22.02 C ATOM 340 C LYS B 6 13.633 4.671 -17.205 1.00 52.43 C ATOM 341 O LYS B 6 13.473 3.640 -16.552 1.00 42.12 O ATOM 342 CB LYS B 6 14.067 6.023 -19.265 1.00 73.30 C ATOM 343 CG LYS B 6 14.326 6.056 -20.761 1.00 73.13 C ATOM 344 CD LYS B 6 13.593 7.208 -21.429 1.00 32.43 C ATOM 345 CE LYS B 6 14.148 8.553 -20.986 1.00 63.34 C ATOM 346 NZ LYS B 6 14.697 9.330 -22.132 1.00 24.21 N ATOM 0 H LYS B 6 11.750 4.565 -19.173 1.00 23.12 H new ATOM 0 HA LYS B 6 14.646 3.975 -18.955 1.00 22.02 H new ATOM 0 HB2 LYS B 6 13.213 6.662 -19.038 1.00 73.30 H new ATOM 0 HB3 LYS B 6 14.928 6.445 -18.746 1.00 73.30 H new ATOM 0 HG2 LYS B 6 15.396 6.150 -20.944 1.00 73.13 H new ATOM 0 HG3 LYS B 6 14.008 5.114 -21.207 1.00 73.13 H new ATOM 0 HD2 LYS B 6 13.679 7.116 -22.512 1.00 32.43 H new ATOM 0 HD3 LYS B 6 12.531 7.154 -21.188 1.00 32.43 H new ATOM 0 HE2 LYS B 6 13.360 9.129 -20.501 1.00 63.34 H new ATOM 0 HE3 LYS B 6 14.931 8.396 -20.245 1.00 63.34 H new ATOM 0 HZ1 LYS B 6 15.066 10.240 -21.789 1.00 24.21 H new ATOM 0 HZ2 LYS B 6 15.466 8.792 -22.580 1.00 24.21 H new ATOM 0 HZ3 LYS B 6 13.943 9.502 -22.828 1.00 24.21 H new ATOM 360 N ARG B 7 13.672 5.879 -16.653 1.00 15.43 N ATOM 361 CA ARG B 7 13.527 6.066 -15.214 1.00 54.41 C ATOM 362 C ARG B 7 12.057 6.211 -14.830 1.00 51.31 C ATOM 363 O ARG B 7 11.436 5.268 -14.338 1.00 43.45 O ATOM 364 CB ARG B 7 14.308 7.300 -14.757 1.00 60.33 C ATOM 365 CG ARG B 7 15.816 7.113 -14.792 1.00 70.43 C ATOM 366 CD ARG B 7 16.407 7.597 -16.107 1.00 70.42 C ATOM 367 NE ARG B 7 17.423 6.682 -16.620 1.00 63.22 N ATOM 368 CZ ARG B 7 18.662 6.617 -16.144 1.00 14.13 C ATOM 369 NH1 ARG B 7 19.035 7.409 -15.148 1.00 54.31 N ATOM 370 NH2 ARG B 7 19.530 5.758 -16.663 1.00 55.20 N ATOM 0 H ARG B 7 13.803 6.743 -17.180 1.00 15.43 H new ATOM 0 HA ARG B 7 13.930 5.184 -14.716 1.00 54.41 H new ATOM 0 HB2 ARG B 7 14.040 8.145 -15.392 1.00 60.33 H new ATOM 0 HB3 ARG B 7 14.005 7.556 -13.742 1.00 60.33 H new ATOM 0 HG2 ARG B 7 16.271 7.658 -13.965 1.00 70.43 H new ATOM 0 HG3 ARG B 7 16.056 6.059 -14.650 1.00 70.43 H new ATOM 0 HD2 ARG B 7 15.611 7.705 -16.844 1.00 70.42 H new ATOM 0 HD3 ARG B 7 16.847 8.584 -15.965 1.00 70.42 H new ATOM 0 HE ARG B 7 17.168 6.059 -17.386 1.00 63.22 H new ATOM 0 HH11 ARG B 7 18.370 8.070 -14.746 1.00 54.31 H new ATOM 0 HH12 ARG B 7 19.987 7.357 -14.784 1.00 54.31 H new ATOM 0 HH21 ARG B 7 19.247 5.146 -17.428 1.00 55.20 H new ATOM 0 HH22 ARG B 7 20.481 5.709 -16.297 1.00 55.20 H new ATOM 384 N LYS B 8 11.506 7.399 -15.057 1.00 73.32 N ATOM 385 CA LYS B 8 10.109 7.669 -14.736 1.00 62.54 C ATOM 386 C LYS B 8 9.179 6.844 -15.620 1.00 52.35 C ATOM 387 O LYS B 8 8.516 7.379 -16.510 1.00 32.11 O ATOM 388 CB LYS B 8 9.804 9.159 -14.906 1.00 61.53 C ATOM 389 CG LYS B 8 10.157 9.699 -16.282 1.00 34.45 C ATOM 390 CD LYS B 8 11.562 10.275 -16.311 1.00 24.51 C ATOM 391 CE LYS B 8 11.623 11.556 -17.128 1.00 73.00 C ATOM 392 NZ LYS B 8 13.022 11.923 -17.481 1.00 50.22 N ATOM 0 H LYS B 8 12.006 8.190 -15.462 1.00 73.32 H new ATOM 0 HA LYS B 8 9.939 7.386 -13.697 1.00 62.54 H new ATOM 0 HB2 LYS B 8 8.743 9.328 -14.720 1.00 61.53 H new ATOM 0 HB3 LYS B 8 10.354 9.722 -14.152 1.00 61.53 H new ATOM 0 HG2 LYS B 8 10.075 8.900 -17.019 1.00 34.45 H new ATOM 0 HG3 LYS B 8 9.441 10.470 -16.566 1.00 34.45 H new ATOM 0 HD2 LYS B 8 11.895 10.476 -15.293 1.00 24.51 H new ATOM 0 HD3 LYS B 8 12.249 9.541 -16.732 1.00 24.51 H new ATOM 0 HE2 LYS B 8 11.039 11.433 -18.040 1.00 73.00 H new ATOM 0 HE3 LYS B 8 11.166 12.369 -16.564 1.00 73.00 H new ATOM 0 HZ1 LYS B 8 13.021 12.802 -18.038 1.00 50.22 H new ATOM 0 HZ2 LYS B 8 13.574 12.065 -16.611 1.00 50.22 H new ATOM 0 HZ3 LYS B 8 13.450 11.159 -18.041 1.00 50.22 H new ATOM 406 N CYS B 9 9.133 5.540 -15.370 1.00 1.24 N ATOM 407 CA CYS B 9 8.283 4.642 -16.142 1.00 23.34 C ATOM 408 C CYS B 9 6.958 5.313 -16.490 1.00 72.53 C ATOM 409 O CYS B 9 6.045 5.405 -15.669 1.00 62.01 O ATOM 410 CB CYS B 9 8.025 3.353 -15.359 1.00 72.41 C ATOM 411 SG CYS B 9 7.854 3.595 -13.562 1.00 14.42 S ATOM 0 H CYS B 9 9.675 5.081 -14.638 1.00 1.24 H new ATOM 0 HA CYS B 9 8.801 4.398 -17.070 1.00 23.34 H new ATOM 0 HB2 CYS B 9 7.117 2.885 -15.740 1.00 72.41 H new ATOM 0 HB3 CYS B 9 8.844 2.658 -15.545 1.00 72.41 H new ATOM 0 HG CYS B 9 9.021 3.495 -12.998 1.00 14.42 H new ATOM 416 N PRO B 10 6.848 5.792 -17.738 1.00 52.11 N ATOM 417 CA PRO B 10 5.638 6.462 -18.225 1.00 21.10 C ATOM 418 C PRO B 10 4.467 5.498 -18.387 1.00 44.41 C ATOM 419 O PRO B 10 3.373 5.743 -17.877 1.00 3.13 O ATOM 420 CB PRO B 10 6.064 7.019 -19.585 1.00 44.14 C ATOM 421 CG PRO B 10 7.180 6.134 -20.025 1.00 14.43 C ATOM 422 CD PRO B 10 7.896 5.717 -18.770 1.00 74.20 C ATOM 0 HA PRO B 10 5.285 7.223 -17.529 1.00 21.10 H new ATOM 0 HB2 PRO B 10 5.239 6.999 -20.297 1.00 44.14 H new ATOM 0 HB3 PRO B 10 6.390 8.056 -19.504 1.00 44.14 H new ATOM 0 HG2 PRO B 10 6.801 5.266 -20.565 1.00 14.43 H new ATOM 0 HG3 PRO B 10 7.853 6.661 -20.702 1.00 14.43 H new ATOM 0 HD2 PRO B 10 8.304 4.710 -18.856 1.00 74.20 H new ATOM 0 HD3 PRO B 10 8.731 6.381 -18.544 1.00 74.20 H new ATOM 430 N LEU B 11 4.704 4.402 -19.100 1.00 15.53 N ATOM 431 CA LEU B 11 3.668 3.401 -19.329 1.00 30.23 C ATOM 432 C LEU B 11 3.859 2.200 -18.408 1.00 31.12 C ATOM 433 O LEU B 11 3.030 1.934 -17.537 1.00 3.43 O ATOM 434 CB LEU B 11 3.685 2.946 -20.789 1.00 72.11 C ATOM 435 CG LEU B 11 3.157 3.952 -21.812 1.00 15.42 C ATOM 436 CD1 LEU B 11 4.147 5.091 -22.001 1.00 32.11 C ATOM 437 CD2 LEU B 11 2.872 3.265 -23.139 1.00 70.40 C ATOM 0 H LEU B 11 5.603 4.184 -19.529 1.00 15.53 H new ATOM 0 HA LEU B 11 2.702 3.856 -19.108 1.00 30.23 H new ATOM 0 HB2 LEU B 11 4.710 2.690 -21.057 1.00 72.11 H new ATOM 0 HB3 LEU B 11 3.096 2.032 -20.871 1.00 72.11 H new ATOM 0 HG LEU B 11 2.223 4.368 -21.434 1.00 15.42 H new ATOM 0 HD11 LEU B 11 3.754 5.797 -22.733 1.00 32.11 H new ATOM 0 HD12 LEU B 11 4.300 5.601 -21.050 1.00 32.11 H new ATOM 0 HD13 LEU B 11 5.097 4.692 -22.356 1.00 32.11 H new ATOM 0 HD21 LEU B 11 2.497 3.997 -23.854 1.00 70.40 H new ATOM 0 HD22 LEU B 11 3.790 2.820 -23.523 1.00 70.40 H new ATOM 0 HD23 LEU B 11 2.125 2.485 -22.992 1.00 70.40 H new ATOM 449 N PHE B 12 4.957 1.478 -18.605 1.00 41.22 N ATOM 450 CA PHE B 12 5.258 0.306 -17.792 1.00 30.13 C ATOM 451 C PHE B 12 5.499 0.700 -16.337 1.00 40.35 C ATOM 452 O PHE B 12 6.637 0.733 -15.872 1.00 63.51 O ATOM 453 CB PHE B 12 6.484 -0.423 -18.344 1.00 64.41 C ATOM 454 CG PHE B 12 7.783 0.256 -18.017 1.00 25.32 C ATOM 455 CD1 PHE B 12 7.997 1.578 -18.370 1.00 44.24 C ATOM 456 CD2 PHE B 12 8.791 -0.428 -17.355 1.00 75.22 C ATOM 457 CE1 PHE B 12 9.192 2.205 -18.071 1.00 42.11 C ATOM 458 CE2 PHE B 12 9.987 0.194 -17.053 1.00 24.42 C ATOM 459 CZ PHE B 12 10.188 1.512 -17.410 1.00 51.44 C ATOM 0 H PHE B 12 5.653 1.684 -19.321 1.00 41.22 H new ATOM 0 HA PHE B 12 4.398 -0.363 -17.831 1.00 30.13 H new ATOM 0 HB2 PHE B 12 6.503 -1.437 -17.946 1.00 64.41 H new ATOM 0 HB3 PHE B 12 6.390 -0.507 -19.427 1.00 64.41 H new ATOM 0 HD1 PHE B 12 7.221 2.125 -18.885 1.00 44.24 H new ATOM 0 HD2 PHE B 12 8.639 -1.459 -17.072 1.00 75.22 H new ATOM 0 HE1 PHE B 12 9.347 3.236 -18.354 1.00 42.11 H new ATOM 0 HE2 PHE B 12 10.764 -0.351 -16.538 1.00 24.42 H new ATOM 0 HZ PHE B 12 11.122 2.001 -17.173 1.00 51.44 H new ATOM 469 N GLY B 13 4.417 1.001 -15.625 1.00 24.53 N ATOM 470 CA GLY B 13 4.532 1.390 -14.231 1.00 73.33 C ATOM 471 C GLY B 13 3.641 0.564 -13.324 1.00 1.31 C ATOM 472 O GLY B 13 3.934 -0.598 -13.044 1.00 33.40 O ATOM 0 H GLY B 13 3.464 0.983 -15.988 1.00 24.53 H new ATOM 0 HA2 GLY B 13 5.569 1.284 -13.912 1.00 73.33 H new ATOM 0 HA3 GLY B 13 4.273 2.444 -14.128 1.00 73.33 H new ATOM 476 N LYS B 14 2.551 1.166 -12.861 1.00 13.20 N ATOM 477 CA LYS B 14 1.614 0.481 -11.979 1.00 73.51 C ATOM 478 C LYS B 14 1.271 -0.904 -12.520 1.00 50.11 C ATOM 479 O LYS B 14 0.875 -1.794 -11.769 1.00 21.01 O ATOM 480 CB LYS B 14 0.336 1.307 -11.817 1.00 50.10 C ATOM 481 CG LYS B 14 0.494 2.494 -10.883 1.00 10.30 C ATOM 482 CD LYS B 14 0.112 3.796 -11.567 1.00 12.44 C ATOM 483 CE LYS B 14 0.920 4.967 -11.028 1.00 63.22 C ATOM 484 NZ LYS B 14 0.764 6.184 -11.872 1.00 33.11 N ATOM 0 H LYS B 14 2.295 2.128 -13.082 1.00 13.20 H new ATOM 0 HA LYS B 14 2.090 0.365 -11.005 1.00 73.51 H new ATOM 0 HB2 LYS B 14 0.018 1.665 -12.796 1.00 50.10 H new ATOM 0 HB3 LYS B 14 -0.458 0.662 -11.441 1.00 50.10 H new ATOM 0 HG2 LYS B 14 -0.129 2.349 -10.000 1.00 10.30 H new ATOM 0 HG3 LYS B 14 1.526 2.552 -10.538 1.00 10.30 H new ATOM 0 HD2 LYS B 14 0.274 3.705 -12.641 1.00 12.44 H new ATOM 0 HD3 LYS B 14 -0.951 3.987 -11.420 1.00 12.44 H new ATOM 0 HE2 LYS B 14 0.603 5.189 -10.009 1.00 63.22 H new ATOM 0 HE3 LYS B 14 1.973 4.690 -10.981 1.00 63.22 H new ATOM 0 HZ1 LYS B 14 1.330 6.959 -11.471 1.00 33.11 H new ATOM 0 HZ2 LYS B 14 1.090 5.981 -12.838 1.00 33.11 H new ATOM 0 HZ3 LYS B 14 -0.237 6.463 -11.897 1.00 33.11 H new ATOM 498 N GLY B 15 1.427 -1.078 -13.829 1.00 64.40 N ATOM 499 CA GLY B 15 1.131 -2.357 -14.447 1.00 64.54 C ATOM 500 C GLY B 15 1.574 -3.530 -13.595 1.00 12.03 C ATOM 501 O GLY B 15 0.935 -4.582 -13.593 1.00 42.54 O ATOM 0 H GLY B 15 1.753 -0.356 -14.472 1.00 64.40 H new ATOM 0 HA2 GLY B 15 0.059 -2.429 -14.630 1.00 64.54 H new ATOM 0 HA3 GLY B 15 1.624 -2.411 -15.418 1.00 64.54 H new ATOM 505 N GLY B 16 2.672 -3.350 -12.868 1.00 24.04 N ATOM 506 CA GLY B 16 3.182 -4.411 -12.018 1.00 50.23 C ATOM 507 C GLY B 16 2.236 -4.750 -10.884 1.00 33.22 C ATOM 508 O GLY B 16 2.315 -5.833 -10.304 1.00 10.25 O ATOM 0 H GLY B 16 3.218 -2.489 -12.852 1.00 24.04 H new ATOM 0 HA2 GLY B 16 3.357 -5.303 -12.620 1.00 50.23 H new ATOM 0 HA3 GLY B 16 4.145 -4.111 -11.606 1.00 50.23 H new