USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 389 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 8 LYS NZ :NH3+ -152:sc= 0.52 (180deg=0) USER MOD Set 1.2: B 9 ASN : amide:sc= -3 K(o=-2.5,f=-12!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.235 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ 162:sc= -0.0719 (180deg=-0.279) USER MOD Single : B 1 LYS NZ :NH3+ -168:sc=-0.00539 (180deg=-0.127) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -167:sc= -0.344 USER MOD Single : B 6 THR OG1 : rot 104:sc= -0.146 USER MOD Single : B 8 HIS : no HD1:sc= -0.0068 X(o=-0.0068,f=0) USER MOD Single : B 13 LYS NZ :NH3+ -170:sc= -0.0243 (180deg=-0.176) USER MOD Single : B 15 THR OG1 : rot 52:sc= 0.0225 USER MOD Single : B 16 HIS :FLIP no HD1:sc= -0.507 F(o=-1.1,f=-0.51) USER MOD Single : B 22 ASN :FLIP amide:sc= 0.983 F(o=0,f=0.98) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.639 1.548 -2.852 1.00 13.41 N ATOM 18 CA ALA A 2 5.020 1.566 -2.388 1.00 52.42 C ATOM 19 C ALA A 2 5.974 1.941 -3.518 1.00 41.15 C ATOM 20 O ALA A 2 6.700 1.093 -4.036 1.00 74.40 O ATOM 21 CB ALA A 2 5.397 0.213 -1.803 1.00 54.34 C ATOM 0 HA ALA A 2 5.106 2.323 -1.609 1.00 52.42 H new ATOM 0 HB1 ALA A 2 6.431 0.240 -1.460 1.00 54.34 H new ATOM 0 HB2 ALA A 2 4.742 -0.015 -0.962 1.00 54.34 H new ATOM 0 HB3 ALA A 2 5.288 -0.557 -2.567 1.00 54.34 H new ATOM 27 N ARG A 3 5.967 3.215 -3.894 1.00 33.15 N ATOM 28 CA ARG A 3 6.830 3.701 -4.963 1.00 73.43 C ATOM 29 C ARG A 3 7.864 4.684 -4.423 1.00 31.15 C ATOM 30 O ARG A 3 8.886 4.938 -5.058 1.00 61.11 O ATOM 31 CB ARG A 3 5.996 4.372 -6.056 1.00 33.51 C ATOM 32 CG ARG A 3 4.827 5.181 -5.520 1.00 73.33 C ATOM 33 CD ARG A 3 4.269 6.122 -6.576 1.00 73.42 C ATOM 34 NE ARG A 3 3.445 5.418 -7.556 1.00 32.31 N ATOM 35 CZ ARG A 3 2.811 6.024 -8.554 1.00 75.45 C ATOM 36 NH1 ARG A 3 2.907 7.338 -8.704 1.00 3.43 N ATOM 37 NH2 ARG A 3 2.079 5.315 -9.404 1.00 72.11 N ATOM 0 H ARG A 3 5.373 3.930 -3.474 1.00 33.15 H new ATOM 0 HA ARG A 3 7.354 2.846 -5.389 1.00 73.43 H new ATOM 0 HB2 ARG A 3 6.641 5.026 -6.643 1.00 33.51 H new ATOM 0 HB3 ARG A 3 5.617 3.607 -6.733 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.041 4.506 -5.181 1.00 73.33 H new ATOM 0 HG3 ARG A 3 5.149 5.756 -4.652 1.00 73.33 H new ATOM 0 HD2 ARG A 3 3.675 6.898 -6.093 1.00 73.42 H new ATOM 0 HD3 ARG A 3 5.092 6.623 -7.087 1.00 73.42 H new ATOM 0 HE ARG A 3 3.351 4.406 -7.469 1.00 32.31 H new ATOM 0 HH11 ARG A 3 3.469 7.886 -8.052 1.00 3.43 H new ATOM 0 HH12 ARG A 3 2.419 7.801 -9.471 1.00 3.43 H new ATOM 0 HH21 ARG A 3 2.003 4.304 -9.291 1.00 72.11 H new ATOM 0 HH22 ARG A 3 1.593 5.781 -10.170 1.00 72.11 H new ATOM 51 N GLY A 4 7.590 5.236 -3.243 1.00 70.31 N ATOM 52 CA GLY A 4 8.505 6.185 -2.637 1.00 10.21 C ATOM 53 C GLY A 4 9.742 5.516 -2.070 1.00 52.02 C ATOM 54 O GLY A 4 10.705 6.188 -1.703 1.00 44.44 O ATOM 0 H GLY A 4 6.750 5.042 -2.697 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.804 6.923 -3.381 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.990 6.724 -1.842 1.00 10.21 H new ATOM 58 N TRP A 5 9.714 4.191 -1.996 1.00 61.33 N ATOM 59 CA TRP A 5 10.842 3.431 -1.467 1.00 33.41 C ATOM 60 C TRP A 5 11.392 2.471 -2.515 1.00 33.12 C ATOM 61 O TRP A 5 12.442 1.858 -2.321 1.00 2.53 O ATOM 62 CB TRP A 5 10.419 2.655 -0.218 1.00 62.22 C ATOM 63 CG TRP A 5 10.614 3.424 1.054 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.768 4.775 1.179 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.674 2.888 2.379 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.922 5.111 2.503 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.867 3.970 3.260 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.582 1.597 2.909 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.971 3.799 4.637 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.686 1.430 4.277 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.878 2.526 5.128 1.00 51.44 C ATOM 0 H TRP A 5 8.924 3.620 -2.295 1.00 61.33 H new ATOM 0 HA TRP A 5 11.629 4.136 -1.200 1.00 33.41 H new ATOM 0 HB2 TRP A 5 9.369 2.378 -0.309 1.00 62.22 H new ATOM 0 HB3 TRP A 5 10.989 1.728 -0.165 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.769 5.477 0.358 1.00 13.45 H new ATOM 0 HE1 TRP A 5 11.055 6.056 2.863 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.432 0.746 2.261 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 11.120 4.642 5.295 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.618 0.437 4.697 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.954 2.362 6.193 1.00 51.44 H new ATOM 82 N LYS A 6 10.677 2.345 -3.628 1.00 3.24 N ATOM 83 CA LYS A 6 11.094 1.460 -4.709 1.00 74.20 C ATOM 84 C LYS A 6 11.422 2.256 -5.968 1.00 31.32 C ATOM 85 O LYS A 6 12.452 2.035 -6.604 1.00 13.24 O ATOM 86 CB LYS A 6 9.996 0.438 -5.012 1.00 2.44 C ATOM 87 CG LYS A 6 10.189 -0.290 -6.331 1.00 34.54 C ATOM 88 CD LYS A 6 9.195 0.182 -7.379 1.00 53.31 C ATOM 89 CE LYS A 6 8.140 -0.876 -7.661 1.00 14.41 C ATOM 90 NZ LYS A 6 6.788 -0.278 -7.846 1.00 55.14 N ATOM 0 H LYS A 6 9.806 2.845 -3.805 1.00 3.24 H new ATOM 0 HA LYS A 6 11.993 0.934 -4.387 1.00 74.20 H new ATOM 0 HB2 LYS A 6 9.960 -0.294 -4.205 1.00 2.44 H new ATOM 0 HB3 LYS A 6 9.032 0.946 -5.025 1.00 2.44 H new ATOM 0 HG2 LYS A 6 11.205 -0.127 -6.692 1.00 34.54 H new ATOM 0 HG3 LYS A 6 10.074 -1.363 -6.176 1.00 34.54 H new ATOM 0 HD2 LYS A 6 8.712 1.098 -7.038 1.00 53.31 H new ATOM 0 HD3 LYS A 6 9.724 0.425 -8.301 1.00 53.31 H new ATOM 0 HE2 LYS A 6 8.416 -1.434 -8.556 1.00 14.41 H new ATOM 0 HE3 LYS A 6 8.112 -1.589 -6.837 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 6.098 -1.032 -8.036 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 6.513 0.233 -6.983 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 6.808 0.383 -8.648 1.00 55.14 H new ATOM 104 N ARG A 7 10.540 3.186 -6.322 1.00 32.10 N ATOM 105 CA ARG A 7 10.736 4.016 -7.504 1.00 51.12 C ATOM 106 C ARG A 7 11.587 5.239 -7.175 1.00 71.40 C ATOM 107 O ARG A 7 12.603 5.494 -7.821 1.00 64.12 O ATOM 108 CB ARG A 7 9.387 4.457 -8.073 1.00 61.24 C ATOM 109 CG ARG A 7 9.503 5.474 -9.197 1.00 52.05 C ATOM 110 CD ARG A 7 8.868 6.802 -8.815 1.00 72.13 C ATOM 111 NE ARG A 7 9.648 7.940 -9.293 1.00 54.44 N ATOM 112 CZ ARG A 7 9.213 9.194 -9.265 1.00 23.54 C ATOM 113 NH1 ARG A 7 8.008 9.470 -8.785 1.00 13.44 N ATOM 114 NH2 ARG A 7 9.982 10.176 -9.719 1.00 31.51 N ATOM 0 H ARG A 7 9.682 3.383 -5.806 1.00 32.10 H new ATOM 0 HA ARG A 7 11.260 3.421 -8.252 1.00 51.12 H new ATOM 0 HB2 ARG A 7 8.854 3.581 -8.441 1.00 61.24 H new ATOM 0 HB3 ARG A 7 8.785 4.883 -7.270 1.00 61.24 H new ATOM 0 HG2 ARG A 7 10.554 5.629 -9.442 1.00 52.05 H new ATOM 0 HG3 ARG A 7 9.021 5.084 -10.093 1.00 52.05 H new ATOM 0 HD2 ARG A 7 7.861 6.854 -9.228 1.00 72.13 H new ATOM 0 HD3 ARG A 7 8.771 6.859 -7.731 1.00 72.13 H new ATOM 0 HE ARG A 7 10.579 7.762 -9.669 1.00 54.44 H new ATOM 0 HH11 ARG A 7 7.413 8.718 -8.436 1.00 13.44 H new ATOM 0 HH12 ARG A 7 7.676 10.434 -8.764 1.00 13.44 H new ATOM 0 HH21 ARG A 7 10.909 9.968 -10.090 1.00 31.51 H new ATOM 0 HH22 ARG A 7 9.646 11.139 -9.697 1.00 31.51 H new ATOM 128 N LYS A 8 11.164 5.993 -6.167 1.00 52.25 N ATOM 129 CA LYS A 8 11.886 7.189 -5.749 1.00 52.20 C ATOM 130 C LYS A 8 13.373 6.895 -5.575 1.00 54.05 C ATOM 131 O LYS A 8 14.191 7.263 -6.420 1.00 5.32 O ATOM 132 CB LYS A 8 11.305 7.730 -4.441 1.00 32.22 C ATOM 133 CG LYS A 8 10.162 8.710 -4.641 1.00 51.41 C ATOM 134 CD LYS A 8 10.612 9.940 -5.411 1.00 1.11 C ATOM 135 CE LYS A 8 10.622 11.178 -4.528 1.00 32.10 C ATOM 136 NZ LYS A 8 9.571 12.155 -4.928 1.00 63.32 N ATOM 0 H LYS A 8 10.324 5.797 -5.623 1.00 52.25 H new ATOM 0 HA LYS A 8 11.772 7.942 -6.529 1.00 52.20 H new ATOM 0 HB2 LYS A 8 10.954 6.894 -3.836 1.00 32.22 H new ATOM 0 HB3 LYS A 8 12.098 8.220 -3.877 1.00 32.22 H new ATOM 0 HG2 LYS A 8 9.351 8.219 -5.179 1.00 51.41 H new ATOM 0 HG3 LYS A 8 9.766 9.011 -3.671 1.00 51.41 H new ATOM 0 HD2 LYS A 8 11.610 9.772 -5.815 1.00 1.11 H new ATOM 0 HD3 LYS A 8 9.947 10.103 -6.260 1.00 1.11 H new ATOM 0 HE2 LYS A 8 10.468 10.884 -3.490 1.00 32.10 H new ATOM 0 HE3 LYS A 8 11.601 11.655 -4.583 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 9.875 13.116 -4.673 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 9.420 12.101 -5.956 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 8.683 11.931 -4.435 1.00 63.32 H new ATOM 150 N CYS A 9 13.714 6.230 -4.478 1.00 13.33 N ATOM 151 CA CYS A 9 15.103 5.885 -4.195 1.00 75.22 C ATOM 152 C CYS A 9 15.276 4.374 -4.080 1.00 63.21 C ATOM 153 O CYS A 9 14.701 3.723 -3.207 1.00 2.11 O ATOM 154 CB CYS A 9 15.565 6.563 -2.903 1.00 51.45 C ATOM 155 SG CYS A 9 17.169 7.386 -3.034 1.00 72.55 S ATOM 0 H CYS A 9 13.049 5.919 -3.770 1.00 13.33 H new ATOM 0 HA CYS A 9 15.716 6.240 -5.023 1.00 75.22 H new ATOM 0 HB2 CYS A 9 14.816 7.296 -2.602 1.00 51.45 H new ATOM 0 HB3 CYS A 9 15.616 5.816 -2.111 1.00 51.45 H new ATOM 0 HG CYS A 9 17.472 7.931 -1.893 1.00 72.55 H new ATOM 161 N PRO A 10 16.087 3.801 -4.983 1.00 12.51 N ATOM 162 CA PRO A 10 16.353 2.360 -5.004 1.00 1.22 C ATOM 163 C PRO A 10 17.195 1.908 -3.816 1.00 55.43 C ATOM 164 O PRO A 10 18.040 1.020 -3.942 1.00 32.12 O ATOM 165 CB PRO A 10 17.123 2.161 -6.311 1.00 10.31 C ATOM 166 CG PRO A 10 17.758 3.482 -6.581 1.00 12.21 C ATOM 167 CD PRO A 10 16.805 4.516 -6.050 1.00 74.31 C ATOM 0 HA PRO A 10 15.435 1.775 -4.940 1.00 1.22 H new ATOM 0 HB2 PRO A 10 17.871 1.374 -6.214 1.00 10.31 H new ATOM 0 HB3 PRO A 10 16.457 1.869 -7.123 1.00 10.31 H new ATOM 0 HG2 PRO A 10 18.728 3.556 -6.089 1.00 12.21 H new ATOM 0 HG3 PRO A 10 17.930 3.621 -7.648 1.00 12.21 H new ATOM 0 HD2 PRO A 10 17.332 5.389 -5.665 1.00 74.31 H new ATOM 0 HD3 PRO A 10 16.125 4.871 -6.824 1.00 74.31 H new ATOM 175 N LEU A 11 16.959 2.523 -2.662 1.00 64.02 N ATOM 176 CA LEU A 11 17.697 2.183 -1.450 1.00 14.22 C ATOM 177 C LEU A 11 16.937 1.150 -0.623 1.00 21.33 C ATOM 178 O LEU A 11 17.540 0.295 0.027 1.00 21.30 O ATOM 179 CB LEU A 11 17.948 3.439 -0.614 1.00 11.33 C ATOM 180 CG LEU A 11 18.753 4.547 -1.293 1.00 2.44 C ATOM 181 CD1 LEU A 11 18.976 5.707 -0.335 1.00 43.10 C ATOM 182 CD2 LEU A 11 20.083 4.008 -1.799 1.00 20.43 C ATOM 0 H LEU A 11 16.263 3.259 -2.540 1.00 64.02 H new ATOM 0 HA LEU A 11 18.654 1.753 -1.744 1.00 14.22 H new ATOM 0 HB2 LEU A 11 16.984 3.850 -0.313 1.00 11.33 H new ATOM 0 HB3 LEU A 11 18.468 3.146 0.298 1.00 11.33 H new ATOM 0 HG LEU A 11 18.183 4.912 -2.148 1.00 2.44 H new ATOM 0 HD11 LEU A 11 19.551 6.487 -0.835 1.00 43.10 H new ATOM 0 HD12 LEU A 11 18.013 6.110 -0.022 1.00 43.10 H new ATOM 0 HD13 LEU A 11 19.524 5.356 0.539 1.00 43.10 H new ATOM 0 HD21 LEU A 11 20.642 4.811 -2.279 1.00 20.43 H new ATOM 0 HD22 LEU A 11 20.659 3.616 -0.961 1.00 20.43 H new ATOM 0 HD23 LEU A 11 19.902 3.211 -2.520 1.00 20.43 H new ATOM 194 N PHE A 12 15.612 1.235 -0.652 1.00 11.02 N ATOM 195 CA PHE A 12 14.770 0.307 0.094 1.00 34.33 C ATOM 196 C PHE A 12 14.089 -0.684 -0.844 1.00 45.21 C ATOM 197 O PHE A 12 13.608 -1.733 -0.415 1.00 24.04 O ATOM 198 CB PHE A 12 13.717 1.074 0.897 1.00 13.34 C ATOM 199 CG PHE A 12 13.545 0.565 2.299 1.00 4.12 C ATOM 200 CD1 PHE A 12 13.995 1.307 3.380 1.00 2.30 C ATOM 201 CD2 PHE A 12 12.933 -0.655 2.538 1.00 65.34 C ATOM 202 CE1 PHE A 12 13.838 0.842 4.672 1.00 11.25 C ATOM 203 CE2 PHE A 12 12.772 -1.125 3.828 1.00 3.54 C ATOM 204 CZ PHE A 12 13.226 -0.376 4.896 1.00 51.12 C ATOM 0 H PHE A 12 15.098 1.937 -1.184 1.00 11.02 H new ATOM 0 HA PHE A 12 15.406 -0.250 0.781 1.00 34.33 H new ATOM 0 HB2 PHE A 12 13.995 2.127 0.933 1.00 13.34 H new ATOM 0 HB3 PHE A 12 12.761 1.014 0.377 1.00 13.34 H new ATOM 0 HD1 PHE A 12 14.474 2.260 3.211 1.00 2.30 H new ATOM 0 HD2 PHE A 12 12.578 -1.246 1.707 1.00 65.34 H new ATOM 0 HE1 PHE A 12 14.193 1.430 5.505 1.00 11.25 H new ATOM 0 HE2 PHE A 12 12.292 -2.077 4.001 1.00 3.54 H new ATOM 0 HZ PHE A 12 13.103 -0.742 5.905 1.00 51.12 H new ATOM 214 N GLY A 13 14.050 -0.344 -2.129 1.00 14.50 N ATOM 215 CA GLY A 13 13.425 -1.213 -3.108 1.00 33.21 C ATOM 216 C GLY A 13 14.336 -2.343 -3.545 1.00 74.54 C ATOM 217 O GLY A 13 14.498 -3.332 -2.830 1.00 14.33 O ATOM 0 H GLY A 13 14.440 0.518 -2.509 1.00 14.50 H new ATOM 0 HA2 GLY A 13 12.510 -1.630 -2.688 1.00 33.21 H new ATOM 0 HA3 GLY A 13 13.136 -0.625 -3.979 1.00 33.21 H new ATOM 221 N LYS A 14 14.931 -2.199 -4.724 1.00 41.12 N ATOM 222 CA LYS A 14 15.829 -3.216 -5.258 1.00 51.14 C ATOM 223 C LYS A 14 17.130 -3.263 -4.462 1.00 23.01 C ATOM 224 O LYS A 14 17.776 -4.306 -4.372 1.00 54.32 O ATOM 225 CB LYS A 14 16.131 -2.937 -6.732 1.00 62.33 C ATOM 226 CG LYS A 14 16.759 -1.576 -6.978 1.00 44.41 C ATOM 227 CD LYS A 14 18.272 -1.630 -6.856 1.00 60.34 C ATOM 228 CE LYS A 14 18.949 -1.318 -8.181 1.00 14.15 C ATOM 229 NZ LYS A 14 20.397 -1.016 -8.007 1.00 25.52 N ATOM 0 H LYS A 14 14.807 -1.387 -5.329 1.00 41.12 H new ATOM 0 HA LYS A 14 15.334 -4.184 -5.172 1.00 51.14 H new ATOM 0 HB2 LYS A 14 16.800 -3.710 -7.110 1.00 62.33 H new ATOM 0 HB3 LYS A 14 15.206 -3.009 -7.304 1.00 62.33 H new ATOM 0 HG2 LYS A 14 16.486 -1.223 -7.972 1.00 44.41 H new ATOM 0 HG3 LYS A 14 16.361 -0.856 -6.263 1.00 44.41 H new ATOM 0 HD2 LYS A 14 18.603 -0.917 -6.100 1.00 60.34 H new ATOM 0 HD3 LYS A 14 18.576 -2.620 -6.515 1.00 60.34 H new ATOM 0 HE2 LYS A 14 18.834 -2.166 -8.856 1.00 14.15 H new ATOM 0 HE3 LYS A 14 18.454 -0.467 -8.650 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 20.822 -0.809 -8.933 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 20.507 -0.191 -7.383 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 20.874 -1.837 -7.583 1.00 25.52 H new ATOM 243 N GLY A 15 17.507 -2.126 -3.885 1.00 20.24 N ATOM 244 CA GLY A 15 18.729 -2.060 -3.104 1.00 62.31 C ATOM 245 C GLY A 15 18.629 -2.840 -1.807 1.00 61.43 C ATOM 246 O GLY A 15 19.552 -3.566 -1.439 1.00 13.30 O ATOM 0 H GLY A 15 16.988 -1.250 -3.944 1.00 20.24 H new ATOM 0 HA2 GLY A 15 19.557 -2.450 -3.696 1.00 62.31 H new ATOM 0 HA3 GLY A 15 18.959 -1.018 -2.881 1.00 62.31 H new ATOM 250 N GLY A 16 17.507 -2.687 -1.111 1.00 32.43 N ATOM 251 CA GLY A 16 17.313 -3.386 0.146 1.00 50.35 C ATOM 252 C GLY A 16 17.543 -4.880 0.019 1.00 62.11 C ATOM 253 O GLY A 16 16.744 -5.589 -0.592 1.00 73.03 O ATOM 0 H GLY A 16 16.729 -2.092 -1.395 1.00 32.43 H new ATOM 0 HA2 GLY A 16 17.994 -2.979 0.894 1.00 50.35 H new ATOM 0 HA3 GLY A 16 16.300 -3.206 0.506 1.00 50.35 H new ATOM 258 N LYS B 1 18.404 5.804 5.650 1.00 31.34 N ATOM 259 CA LYS B 1 18.167 5.982 4.221 1.00 44.14 C ATOM 260 C LYS B 1 16.713 5.683 3.870 1.00 65.23 C ATOM 261 O LYS B 1 16.391 5.387 2.720 1.00 5.03 O ATOM 262 CB LYS B 1 19.095 5.073 3.412 1.00 44.12 C ATOM 263 CG LYS B 1 20.160 5.828 2.636 1.00 74.30 C ATOM 264 CD LYS B 1 21.273 6.319 3.547 1.00 52.42 C ATOM 265 CE LYS B 1 22.394 6.973 2.755 1.00 64.04 C ATOM 266 NZ LYS B 1 23.145 5.983 1.934 1.00 31.23 N ATOM 0 H1 LYS B 1 19.425 5.710 5.823 1.00 31.34 H new ATOM 0 H2 LYS B 1 18.039 6.629 6.168 1.00 31.34 H new ATOM 0 H3 LYS B 1 17.917 4.946 5.978 1.00 31.34 H new ATOM 0 HA LYS B 1 18.377 7.022 3.970 1.00 44.14 H new ATOM 0 HB2 LYS B 1 19.580 4.369 4.088 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.497 4.485 2.715 1.00 44.12 H new ATOM 0 HG2 LYS B 1 20.578 5.180 1.866 1.00 74.30 H new ATOM 0 HG3 LYS B 1 19.706 6.677 2.125 1.00 74.30 H new ATOM 0 HD2 LYS B 1 20.869 7.033 4.265 1.00 52.42 H new ATOM 0 HD3 LYS B 1 21.671 5.482 4.120 1.00 52.42 H new ATOM 0 HE2 LYS B 1 21.978 7.743 2.105 1.00 64.04 H new ATOM 0 HE3 LYS B 1 23.080 7.471 3.440 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 24.016 6.421 1.572 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 23.390 5.160 2.521 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 22.555 5.675 1.135 1.00 31.23 H new ATOM 280 N TYR B 2 15.840 5.763 4.869 1.00 75.14 N ATOM 281 CA TYR B 2 14.420 5.500 4.665 1.00 71.03 C ATOM 282 C TYR B 2 13.582 6.721 5.032 1.00 30.14 C ATOM 283 O TYR B 2 12.720 7.148 4.264 1.00 43.21 O ATOM 284 CB TYR B 2 13.978 4.296 5.499 1.00 75.24 C ATOM 285 CG TYR B 2 14.966 3.911 6.577 1.00 1.33 C ATOM 286 CD1 TYR B 2 14.824 4.382 7.876 1.00 52.52 C ATOM 287 CD2 TYR B 2 16.041 3.076 6.297 1.00 53.11 C ATOM 288 CE1 TYR B 2 15.724 4.034 8.866 1.00 52.33 C ATOM 289 CE2 TYR B 2 16.945 2.722 7.280 1.00 53.34 C ATOM 290 CZ TYR B 2 16.782 3.204 8.562 1.00 54.44 C ATOM 291 OH TYR B 2 17.682 2.853 9.543 1.00 12.44 O ATOM 0 H TYR B 2 16.091 6.008 5.827 1.00 75.14 H new ATOM 0 HA TYR B 2 14.265 5.279 3.609 1.00 71.03 H new ATOM 0 HB2 TYR B 2 13.016 4.518 5.962 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.824 3.443 4.838 1.00 75.24 H new ATOM 0 HD1 TYR B 2 13.996 5.032 8.117 1.00 52.52 H new ATOM 0 HD2 TYR B 2 16.172 2.697 5.294 1.00 53.11 H new ATOM 0 HE1 TYR B 2 15.599 4.410 9.871 1.00 52.33 H new ATOM 0 HE2 TYR B 2 17.775 2.071 7.046 1.00 53.34 H new ATOM 0 HH TYR B 2 18.366 2.263 9.163 1.00 12.44 H new ATOM 301 N GLU B 3 13.842 7.277 6.211 1.00 15.12 N ATOM 302 CA GLU B 3 13.112 8.450 6.679 1.00 51.41 C ATOM 303 C GLU B 3 13.139 9.560 5.634 1.00 1.44 C ATOM 304 O GLU B 3 12.106 10.147 5.311 1.00 53.22 O ATOM 305 CB GLU B 3 13.708 8.956 7.994 1.00 2.21 C ATOM 306 CG GLU B 3 15.209 9.183 7.935 1.00 13.10 C ATOM 307 CD GLU B 3 15.813 9.452 9.301 1.00 31.14 C ATOM 308 OE1 GLU B 3 15.230 10.255 10.059 1.00 20.33 O ATOM 309 OE2 GLU B 3 16.867 8.859 9.609 1.00 74.41 O ATOM 0 H GLU B 3 14.552 6.935 6.859 1.00 15.12 H new ATOM 0 HA GLU B 3 12.075 8.159 6.847 1.00 51.41 H new ATOM 0 HB2 GLU B 3 13.218 9.890 8.269 1.00 2.21 H new ATOM 0 HB3 GLU B 3 13.489 8.237 8.783 1.00 2.21 H new ATOM 0 HG2 GLU B 3 15.688 8.308 7.496 1.00 13.10 H new ATOM 0 HG3 GLU B 3 15.420 10.026 7.276 1.00 13.10 H new ATOM 316 N ILE B 4 14.327 9.845 5.111 1.00 62.15 N ATOM 317 CA ILE B 4 14.488 10.885 4.103 1.00 62.13 C ATOM 318 C ILE B 4 13.931 10.436 2.756 1.00 24.44 C ATOM 319 O ILE B 4 13.985 11.175 1.772 1.00 45.51 O ATOM 320 CB ILE B 4 15.968 11.277 3.931 1.00 62.42 C ATOM 321 CG1 ILE B 4 16.673 10.289 3.001 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.663 11.331 5.282 1.00 5.44 C ATOM 323 CD1 ILE B 4 16.612 8.856 3.482 1.00 14.42 C ATOM 0 H ILE B 4 15.192 9.370 5.369 1.00 62.15 H new ATOM 0 HA ILE B 4 13.929 11.753 4.452 1.00 62.13 H new ATOM 0 HB ILE B 4 16.017 12.269 3.481 1.00 62.42 H new ATOM 0 HG12 ILE B 4 16.222 10.350 2.010 1.00 73.21 H new ATOM 0 HG13 ILE B 4 17.717 10.584 2.895 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.708 11.609 5.143 1.00 5.44 H new ATOM 0 HG22 ILE B 4 16.172 12.070 5.915 1.00 5.44 H new ATOM 0 HG23 ILE B 4 16.609 10.352 5.759 1.00 5.44 H new ATOM 0 HD11 ILE B 4 17.132 8.212 2.773 1.00 14.42 H new ATOM 0 HD12 ILE B 4 17.089 8.780 4.459 1.00 14.42 H new ATOM 0 HD13 ILE B 4 15.571 8.543 3.561 1.00 14.42 H new ATOM 335 N THR B 5 13.396 9.221 2.720 1.00 4.24 N ATOM 336 CA THR B 5 12.828 8.673 1.494 1.00 23.03 C ATOM 337 C THR B 5 11.306 8.636 1.562 1.00 44.35 C ATOM 338 O THR B 5 10.629 8.558 0.536 1.00 1.32 O ATOM 339 CB THR B 5 13.352 7.251 1.219 1.00 35.34 C ATOM 340 OG1 THR B 5 14.467 6.966 2.072 1.00 65.03 O ATOM 341 CG2 THR B 5 13.771 7.101 -0.237 1.00 21.53 C ATOM 0 H THR B 5 13.344 8.597 3.525 1.00 4.24 H new ATOM 0 HA THR B 5 13.137 9.330 0.681 1.00 23.03 H new ATOM 0 HB THR B 5 12.547 6.545 1.425 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.917 6.152 1.762 1.00 65.03 H new ATOM 0 HG21 THR B 5 14.138 6.089 -0.408 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.914 7.290 -0.884 1.00 21.53 H new ATOM 0 HG23 THR B 5 14.562 7.816 -0.464 1.00 21.53 H new ATOM 349 N THR B 6 10.769 8.693 2.777 1.00 63.53 N ATOM 350 CA THR B 6 9.327 8.665 2.978 1.00 43.54 C ATOM 351 C THR B 6 8.845 9.934 3.672 1.00 22.11 C ATOM 352 O THR B 6 7.642 10.180 3.771 1.00 50.31 O ATOM 353 CB THR B 6 8.899 7.444 3.813 1.00 64.24 C ATOM 354 OG1 THR B 6 7.631 7.691 4.430 1.00 44.33 O ATOM 355 CG2 THR B 6 9.936 7.128 4.881 1.00 74.41 C ATOM 0 H THR B 6 11.313 8.759 3.637 1.00 63.53 H new ATOM 0 HA THR B 6 8.872 8.598 1.990 1.00 43.54 H new ATOM 0 HB THR B 6 8.816 6.587 3.145 1.00 64.24 H new ATOM 0 HG1 THR B 6 6.931 7.207 3.944 1.00 44.33 H new ATOM 0 HG21 THR B 6 9.612 6.262 5.458 1.00 74.41 H new ATOM 0 HG22 THR B 6 10.893 6.910 4.406 1.00 74.41 H new ATOM 0 HG23 THR B 6 10.047 7.985 5.545 1.00 74.41 H new ATOM 363 N ILE B 7 9.789 10.738 4.149 1.00 34.42 N ATOM 364 CA ILE B 7 9.459 11.982 4.833 1.00 4.31 C ATOM 365 C ILE B 7 9.766 13.190 3.953 1.00 21.24 C ATOM 366 O ILE B 7 9.328 14.305 4.237 1.00 21.14 O ATOM 367 CB ILE B 7 10.230 12.119 6.158 1.00 44.31 C ATOM 368 CG1 ILE B 7 9.963 10.908 7.056 1.00 24.42 C ATOM 369 CG2 ILE B 7 9.840 13.406 6.869 1.00 73.41 C ATOM 370 CD1 ILE B 7 10.827 10.874 8.298 1.00 40.12 C ATOM 0 H ILE B 7 10.789 10.550 4.074 1.00 34.42 H new ATOM 0 HA ILE B 7 8.390 11.951 5.046 1.00 4.31 H new ATOM 0 HB ILE B 7 11.297 12.158 5.937 1.00 44.31 H new ATOM 0 HG12 ILE B 7 8.914 10.910 7.353 1.00 24.42 H new ATOM 0 HG13 ILE B 7 10.130 9.996 6.482 1.00 24.42 H new ATOM 0 HG21 ILE B 7 10.394 13.487 7.804 1.00 73.41 H new ATOM 0 HG22 ILE B 7 10.075 14.259 6.232 1.00 73.41 H new ATOM 0 HG23 ILE B 7 8.771 13.395 7.081 1.00 73.41 H new ATOM 0 HD11 ILE B 7 10.584 9.989 8.886 1.00 40.12 H new ATOM 0 HD12 ILE B 7 11.878 10.840 8.010 1.00 40.12 H new ATOM 0 HD13 ILE B 7 10.643 11.768 8.894 1.00 40.12 H new ATOM 382 N HIS B 8 10.518 12.960 2.883 1.00 32.25 N ATOM 383 CA HIS B 8 10.882 14.028 1.959 1.00 74.41 C ATOM 384 C HIS B 8 10.412 13.706 0.544 1.00 43.21 C ATOM 385 O HIS B 8 10.608 14.494 -0.380 1.00 13.54 O ATOM 386 CB HIS B 8 12.395 14.247 1.969 1.00 44.20 C ATOM 387 CG HIS B 8 12.804 15.584 2.509 1.00 64.53 C ATOM 388 ND1 HIS B 8 13.627 16.453 1.826 1.00 70.32 N ATOM 389 CD2 HIS B 8 12.496 16.199 3.675 1.00 63.12 C ATOM 390 CE1 HIS B 8 13.809 17.544 2.548 1.00 33.42 C ATOM 391 NE2 HIS B 8 13.132 17.415 3.674 1.00 62.24 N ATOM 0 H HIS B 8 10.888 12.043 2.634 1.00 32.25 H new ATOM 0 HA HIS B 8 10.388 14.943 2.288 1.00 74.41 H new ATOM 0 HB2 HIS B 8 12.863 13.465 2.566 1.00 44.20 H new ATOM 0 HB3 HIS B 8 12.776 14.143 0.953 1.00 44.20 H new ATOM 0 HD2 HIS B 8 11.867 15.806 4.460 1.00 63.12 H new ATOM 0 HE1 HIS B 8 14.409 18.396 2.265 1.00 33.42 H new ATOM 0 HE2 HIS B 8 13.089 18.107 4.422 1.00 62.24 H new ATOM 399 N ASN B 9 9.793 12.542 0.381 1.00 60.42 N ATOM 400 CA ASN B 9 9.297 12.115 -0.922 1.00 0.42 C ATOM 401 C ASN B 9 7.886 12.643 -1.167 1.00 22.32 C ATOM 402 O ASN B 9 7.644 13.374 -2.127 1.00 75.41 O ATOM 403 CB ASN B 9 9.305 10.587 -1.018 1.00 60.52 C ATOM 404 CG ASN B 9 8.269 10.064 -1.995 1.00 42.41 C ATOM 405 OD1 ASN B 9 8.168 10.543 -3.124 1.00 11.41 O ATOM 406 ND2 ASN B 9 7.494 9.077 -1.561 1.00 30.03 N ATOM 0 H ASN B 9 9.623 11.877 1.135 1.00 60.42 H new ATOM 0 HA ASN B 9 9.957 12.525 -1.686 1.00 0.42 H new ATOM 0 HB2 ASN B 9 10.295 10.250 -1.327 1.00 60.52 H new ATOM 0 HB3 ASN B 9 9.117 10.163 -0.032 1.00 60.52 H new ATOM 0 HD21 ASN B 9 6.778 8.684 -2.172 1.00 30.03 H new ATOM 0 HD22 ASN B 9 7.614 8.712 -0.616 1.00 30.03 H new ATOM 413 N LEU B 10 6.960 12.270 -0.291 1.00 12.12 N ATOM 414 CA LEU B 10 5.574 12.706 -0.410 1.00 31.05 C ATOM 415 C LEU B 10 5.128 13.454 0.842 1.00 32.23 C ATOM 416 O LEU B 10 4.026 14.003 0.891 1.00 13.21 O ATOM 417 CB LEU B 10 4.659 11.503 -0.652 1.00 41.42 C ATOM 418 CG LEU B 10 4.224 10.730 0.594 1.00 74.24 C ATOM 419 CD1 LEU B 10 3.180 9.684 0.235 1.00 22.24 C ATOM 420 CD2 LEU B 10 5.426 10.079 1.263 1.00 43.22 C ATOM 0 H LEU B 10 7.144 11.666 0.510 1.00 12.12 H new ATOM 0 HA LEU B 10 5.505 13.385 -1.260 1.00 31.05 H new ATOM 0 HB2 LEU B 10 3.765 11.850 -1.170 1.00 41.42 H new ATOM 0 HB3 LEU B 10 5.169 10.813 -1.324 1.00 41.42 H new ATOM 0 HG LEU B 10 3.778 11.433 1.298 1.00 74.24 H new ATOM 0 HD11 LEU B 10 2.882 9.144 1.134 1.00 22.24 H new ATOM 0 HD12 LEU B 10 2.309 10.174 -0.199 1.00 22.24 H new ATOM 0 HD13 LEU B 10 3.600 8.984 -0.487 1.00 22.24 H new ATOM 0 HD21 LEU B 10 5.099 9.533 2.148 1.00 43.22 H new ATOM 0 HD22 LEU B 10 5.901 9.389 0.566 1.00 43.22 H new ATOM 0 HD23 LEU B 10 6.141 10.848 1.555 1.00 43.22 H new ATOM 432 N PHE B 11 5.992 13.475 1.851 1.00 40.31 N ATOM 433 CA PHE B 11 5.688 14.159 3.103 1.00 11.11 C ATOM 434 C PHE B 11 5.909 15.662 2.970 1.00 24.41 C ATOM 435 O PHE B 11 5.643 16.424 3.899 1.00 61.42 O ATOM 436 CB PHE B 11 6.556 13.602 4.235 1.00 34.23 C ATOM 437 CG PHE B 11 5.767 12.902 5.305 1.00 65.12 C ATOM 438 CD1 PHE B 11 6.134 13.011 6.637 1.00 12.41 C ATOM 439 CD2 PHE B 11 4.660 12.135 4.979 1.00 35.22 C ATOM 440 CE1 PHE B 11 5.412 12.367 7.624 1.00 72.21 C ATOM 441 CE2 PHE B 11 3.933 11.491 5.962 1.00 61.44 C ATOM 442 CZ PHE B 11 4.309 11.606 7.286 1.00 50.12 C ATOM 0 H PHE B 11 6.908 13.027 1.827 1.00 40.31 H new ATOM 0 HA PHE B 11 4.638 13.984 3.338 1.00 11.11 H new ATOM 0 HB2 PHE B 11 7.283 12.906 3.816 1.00 34.23 H new ATOM 0 HB3 PHE B 11 7.120 14.419 4.686 1.00 34.23 H new ATOM 0 HD1 PHE B 11 6.994 13.606 6.907 1.00 12.41 H new ATOM 0 HD2 PHE B 11 4.362 12.039 3.945 1.00 35.22 H new ATOM 0 HE1 PHE B 11 5.709 12.458 8.658 1.00 72.21 H new ATOM 0 HE2 PHE B 11 3.071 10.898 5.695 1.00 61.44 H new ATOM 0 HZ PHE B 11 3.742 11.102 8.055 1.00 50.12 H new ATOM 452 N ARG B 12 6.399 16.081 1.807 1.00 1.31 N ATOM 453 CA ARG B 12 6.658 17.494 1.553 1.00 12.33 C ATOM 454 C ARG B 12 5.353 18.253 1.329 1.00 13.44 C ATOM 455 O ARG B 12 5.346 19.480 1.232 1.00 72.44 O ATOM 456 CB ARG B 12 7.570 17.654 0.335 1.00 53.25 C ATOM 457 CG ARG B 12 6.918 17.242 -0.974 1.00 31.52 C ATOM 458 CD ARG B 12 7.942 17.110 -2.090 1.00 15.12 C ATOM 459 NE ARG B 12 7.745 18.109 -3.136 1.00 35.11 N ATOM 460 CZ ARG B 12 8.536 18.228 -4.196 1.00 0.10 C ATOM 461 NH1 ARG B 12 9.572 17.416 -4.350 1.00 63.31 N ATOM 462 NH2 ARG B 12 8.292 19.164 -5.105 1.00 51.11 N ATOM 0 H ARG B 12 6.624 15.463 1.027 1.00 1.31 H new ATOM 0 HA ARG B 12 7.155 17.912 2.429 1.00 12.33 H new ATOM 0 HB2 ARG B 12 7.885 18.695 0.262 1.00 53.25 H new ATOM 0 HB3 ARG B 12 8.470 17.058 0.486 1.00 53.25 H new ATOM 0 HG2 ARG B 12 6.400 16.292 -0.840 1.00 31.52 H new ATOM 0 HG3 ARG B 12 6.166 17.979 -1.255 1.00 31.52 H new ATOM 0 HD2 ARG B 12 8.945 17.213 -1.675 1.00 15.12 H new ATOM 0 HD3 ARG B 12 7.877 16.113 -2.525 1.00 15.12 H new ATOM 0 HE ARG B 12 6.957 18.751 -3.048 1.00 35.11 H new ATOM 0 HH11 ARG B 12 9.764 16.696 -3.653 1.00 63.31 H new ATOM 0 HH12 ARG B 12 10.177 17.511 -5.166 1.00 63.31 H new ATOM 0 HH21 ARG B 12 7.497 19.792 -4.989 1.00 51.11 H new ATOM 0 HH22 ARG B 12 8.900 19.255 -5.919 1.00 51.11 H new ATOM 476 N LYS B 13 4.252 17.515 1.245 1.00 11.54 N ATOM 477 CA LYS B 13 2.941 18.117 1.033 1.00 32.10 C ATOM 478 C LYS B 13 1.997 17.786 2.184 1.00 13.04 C ATOM 479 O LYS B 13 1.706 18.636 3.027 1.00 24.23 O ATOM 480 CB LYS B 13 2.341 17.632 -0.289 1.00 12.11 C ATOM 481 CG LYS B 13 2.697 18.509 -1.477 1.00 23.41 C ATOM 482 CD LYS B 13 1.474 18.835 -2.316 1.00 13.50 C ATOM 483 CE LYS B 13 1.849 19.594 -3.579 1.00 25.31 C ATOM 484 NZ LYS B 13 2.610 20.838 -3.273 1.00 72.55 N ATOM 0 H LYS B 13 4.241 16.498 1.321 1.00 11.54 H new ATOM 0 HA LYS B 13 3.069 19.199 0.991 1.00 32.10 H new ATOM 0 HB2 LYS B 13 2.684 16.616 -0.483 1.00 12.11 H new ATOM 0 HB3 LYS B 13 1.256 17.589 -0.192 1.00 12.11 H new ATOM 0 HG2 LYS B 13 3.154 19.433 -1.124 1.00 23.41 H new ATOM 0 HG3 LYS B 13 3.439 18.003 -2.095 1.00 23.41 H new ATOM 0 HD2 LYS B 13 0.959 17.912 -2.584 1.00 13.50 H new ATOM 0 HD3 LYS B 13 0.776 19.430 -1.727 1.00 13.50 H new ATOM 0 HE2 LYS B 13 2.448 18.951 -4.225 1.00 25.31 H new ATOM 0 HE3 LYS B 13 0.945 19.848 -4.132 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 2.700 21.411 -4.136 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 2.105 21.384 -2.546 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 3.557 20.588 -2.923 1.00 72.55 H new ATOM 498 N LEU B 14 1.522 16.545 2.214 1.00 52.22 N ATOM 499 CA LEU B 14 0.611 16.101 3.264 1.00 14.12 C ATOM 500 C LEU B 14 1.316 15.158 4.233 1.00 60.32 C ATOM 501 O LEU B 14 1.625 14.015 3.893 1.00 12.42 O ATOM 502 CB LEU B 14 -0.605 15.403 2.650 1.00 51.34 C ATOM 503 CG LEU B 14 -1.731 16.318 2.166 1.00 62.44 C ATOM 504 CD1 LEU B 14 -2.200 15.901 0.781 1.00 62.31 C ATOM 505 CD2 LEU B 14 -2.890 16.302 3.152 1.00 63.30 C ATOM 0 H LEU B 14 1.752 15.830 1.524 1.00 52.22 H new ATOM 0 HA LEU B 14 0.278 16.979 3.817 1.00 14.12 H new ATOM 0 HB2 LEU B 14 -0.266 14.801 1.807 1.00 51.34 H new ATOM 0 HB3 LEU B 14 -1.015 14.715 3.389 1.00 51.34 H new ATOM 0 HG LEU B 14 -1.346 17.336 2.104 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -3.001 16.563 0.453 1.00 62.31 H new ATOM 0 HD12 LEU B 14 -1.367 15.965 0.080 1.00 62.31 H new ATOM 0 HD13 LEU B 14 -2.568 14.876 0.815 1.00 62.31 H new ATOM 0 HD21 LEU B 14 -3.683 16.958 2.793 1.00 63.30 H new ATOM 0 HD22 LEU B 14 -3.274 15.286 3.245 1.00 63.30 H new ATOM 0 HD23 LEU B 14 -2.544 16.650 4.125 1.00 63.30 H new ATOM 517 N THR B 15 1.569 15.644 5.445 1.00 35.20 N ATOM 518 CA THR B 15 2.237 14.845 6.464 1.00 71.31 C ATOM 519 C THR B 15 1.230 14.251 7.444 1.00 61.23 C ATOM 520 O THR B 15 0.758 14.932 8.354 1.00 50.15 O ATOM 521 CB THR B 15 3.265 15.681 7.249 1.00 0.12 C ATOM 522 OG1 THR B 15 2.753 16.999 7.478 1.00 43.52 O ATOM 523 CG2 THR B 15 4.582 15.768 6.490 1.00 64.34 C ATOM 0 H THR B 15 1.321 16.587 5.744 1.00 35.20 H new ATOM 0 HA THR B 15 2.755 14.039 5.944 1.00 71.31 H new ATOM 0 HB THR B 15 3.445 15.191 8.206 1.00 0.12 H new ATOM 0 HG1 THR B 15 1.864 16.938 7.886 1.00 43.52 H new ATOM 0 HG21 THR B 15 5.293 16.363 7.063 1.00 64.34 H new ATOM 0 HG22 THR B 15 4.984 14.766 6.342 1.00 64.34 H new ATOM 0 HG23 THR B 15 4.413 16.238 5.521 1.00 64.34 H new ATOM 531 N HIS B 16 0.907 12.976 7.251 1.00 53.20 N ATOM 532 CA HIS B 16 -0.043 12.288 8.119 1.00 70.54 C ATOM 533 C HIS B 16 0.595 11.057 8.755 1.00 64.30 C ATOM 534 O HIS B 16 1.342 11.165 9.728 1.00 55.32 O ATOM 535 CB HIS B 16 -1.287 11.883 7.329 1.00 12.51 C ATOM 536 CG HIS B 16 -2.324 11.189 8.158 1.00 41.10 C ATOM 537 ND1 HIS B 16 -2.494 11.136 9.499 1.00 2.14 N flip ATOM 538 CD2 HIS B 16 -3.342 10.436 7.614 1.00 23.11 C flip ATOM 539 CE1 HIS B 16 -3.602 10.361 9.739 1.00 64.34 C flip ATOM 540 NE2 HIS B 16 -4.096 9.952 8.585 1.00 54.30 N flip ATOM 0 H HIS B 16 1.289 12.398 6.502 1.00 53.20 H new ATOM 0 HA HIS B 16 -0.335 12.975 8.914 1.00 70.54 H new ATOM 0 HB2 HIS B 16 -1.728 12.773 6.881 1.00 12.51 H new ATOM 0 HB3 HIS B 16 -0.990 11.228 6.510 1.00 12.51 H new ATOM 0 HD2 HIS B 16 -3.499 10.268 6.559 1.00 23.11 H new ATOM 0 HE1 HIS B 16 -4.004 10.125 10.713 1.00 64.34 H new ATOM 0 HE2 HIS B 16 -4.920 9.363 8.464 1.00 54.30 H new ATOM 548 N ARG B 17 0.293 9.888 8.200 1.00 33.12 N ATOM 549 CA ARG B 17 0.835 8.636 8.714 1.00 72.52 C ATOM 550 C ARG B 17 1.515 7.840 7.603 1.00 11.05 C ATOM 551 O ARG B 17 1.491 6.609 7.603 1.00 74.14 O ATOM 552 CB ARG B 17 -0.275 7.798 9.351 1.00 13.15 C ATOM 553 CG ARG B 17 -1.265 7.233 8.345 1.00 65.24 C ATOM 554 CD ARG B 17 -2.502 6.679 9.032 1.00 13.41 C ATOM 555 NE ARG B 17 -3.136 5.622 8.249 1.00 22.45 N ATOM 556 CZ ARG B 17 -3.768 5.835 7.101 1.00 70.41 C ATOM 557 NH1 ARG B 17 -3.850 7.061 6.604 1.00 51.12 N ATOM 558 NH2 ARG B 17 -4.319 4.821 6.447 1.00 73.41 N ATOM 0 H ARG B 17 -0.324 9.782 7.395 1.00 33.12 H new ATOM 0 HA ARG B 17 1.580 8.876 9.473 1.00 72.52 H new ATOM 0 HB2 ARG B 17 0.176 6.975 9.906 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -0.814 8.412 10.073 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -1.557 8.013 7.642 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -0.786 6.444 7.765 1.00 65.24 H new ATOM 0 HD2 ARG B 17 -2.228 6.289 10.012 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -3.216 7.485 9.198 1.00 13.41 H new ATOM 0 HE ARG B 17 -3.091 4.667 8.604 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -3.427 7.843 7.104 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -4.336 7.222 5.722 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -4.258 3.876 6.826 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -4.804 4.986 5.565 1.00 73.41 H new ATOM 572 N LEU B 18 2.118 8.551 6.656 1.00 24.12 N ATOM 573 CA LEU B 18 2.803 7.912 5.539 1.00 72.32 C ATOM 574 C LEU B 18 4.287 7.731 5.841 1.00 34.22 C ATOM 575 O LEU B 18 5.114 7.672 4.931 1.00 41.44 O ATOM 576 CB LEU B 18 2.627 8.742 4.266 1.00 60.54 C ATOM 577 CG LEU B 18 1.248 9.367 4.057 1.00 31.05 C ATOM 578 CD1 LEU B 18 1.333 10.539 3.091 1.00 23.11 C ATOM 579 CD2 LEU B 18 0.262 8.326 3.549 1.00 3.40 C ATOM 0 H LEU B 18 2.146 9.570 6.640 1.00 24.12 H new ATOM 0 HA LEU B 18 2.360 6.928 5.388 1.00 72.32 H new ATOM 0 HB2 LEU B 18 3.369 9.541 4.272 1.00 60.54 H new ATOM 0 HB3 LEU B 18 2.849 8.107 3.409 1.00 60.54 H new ATOM 0 HG LEU B 18 0.890 9.739 5.017 1.00 31.05 H new ATOM 0 HD11 LEU B 18 0.342 10.971 2.955 1.00 23.11 H new ATOM 0 HD12 LEU B 18 2.006 11.295 3.495 1.00 23.11 H new ATOM 0 HD13 LEU B 18 1.713 10.192 2.130 1.00 23.11 H new ATOM 0 HD21 LEU B 18 -0.714 8.789 3.406 1.00 3.40 H new ATOM 0 HD22 LEU B 18 0.615 7.923 2.600 1.00 3.40 H new ATOM 0 HD23 LEU B 18 0.178 7.519 4.277 1.00 3.40 H new ATOM 591 N PHE B 19 4.617 7.642 7.125 1.00 11.44 N ATOM 592 CA PHE B 19 6.002 7.468 7.548 1.00 74.13 C ATOM 593 C PHE B 19 6.208 6.093 8.178 1.00 51.34 C ATOM 594 O PHE B 19 7.130 5.363 7.813 1.00 10.43 O ATOM 595 CB PHE B 19 6.396 8.561 8.543 1.00 65.41 C ATOM 596 CG PHE B 19 7.772 8.380 9.118 1.00 31.01 C ATOM 597 CD1 PHE B 19 8.780 7.798 8.367 1.00 15.02 C ATOM 598 CD2 PHE B 19 8.057 8.794 10.410 1.00 62.24 C ATOM 599 CE1 PHE B 19 10.047 7.631 8.893 1.00 51.10 C ATOM 600 CE2 PHE B 19 9.322 8.629 10.941 1.00 43.03 C ATOM 601 CZ PHE B 19 10.318 8.046 10.182 1.00 42.35 C ATOM 0 H PHE B 19 3.945 7.687 7.891 1.00 11.44 H new ATOM 0 HA PHE B 19 6.638 7.544 6.666 1.00 74.13 H new ATOM 0 HB2 PHE B 19 6.343 9.530 8.046 1.00 65.41 H new ATOM 0 HB3 PHE B 19 5.671 8.580 9.356 1.00 65.41 H new ATOM 0 HD1 PHE B 19 8.573 7.471 7.359 1.00 15.02 H new ATOM 0 HD2 PHE B 19 7.282 9.250 11.008 1.00 62.24 H new ATOM 0 HE1 PHE B 19 10.824 7.176 8.297 1.00 51.10 H new ATOM 0 HE2 PHE B 19 9.532 8.956 11.949 1.00 43.03 H new ATOM 0 HZ PHE B 19 11.307 7.915 10.596 1.00 42.35 H new ATOM 611 N ARG B 20 5.344 5.747 9.126 1.00 54.34 N ATOM 612 CA ARG B 20 5.431 4.462 9.809 1.00 72.41 C ATOM 613 C ARG B 20 4.199 3.609 9.521 1.00 44.41 C ATOM 614 O ARG B 20 4.296 2.390 9.380 1.00 12.14 O ATOM 615 CB ARG B 20 5.579 4.670 11.317 1.00 55.44 C ATOM 616 CG ARG B 20 4.639 5.724 11.881 1.00 51.22 C ATOM 617 CD ARG B 20 3.941 5.231 13.140 1.00 41.24 C ATOM 618 NE ARG B 20 3.439 6.334 13.954 1.00 63.53 N ATOM 619 CZ ARG B 20 2.899 6.171 15.156 1.00 71.21 C ATOM 620 NH1 ARG B 20 2.790 4.959 15.680 1.00 73.22 N ATOM 621 NH2 ARG B 20 2.464 7.225 15.837 1.00 23.14 N ATOM 0 H ARG B 20 4.575 6.339 9.439 1.00 54.34 H new ATOM 0 HA ARG B 20 6.310 3.939 9.434 1.00 72.41 H new ATOM 0 HB2 ARG B 20 5.397 3.723 11.826 1.00 55.44 H new ATOM 0 HB3 ARG B 20 6.607 4.957 11.537 1.00 55.44 H new ATOM 0 HG2 ARG B 20 5.200 6.631 12.106 1.00 51.22 H new ATOM 0 HG3 ARG B 20 3.894 5.988 11.130 1.00 51.22 H new ATOM 0 HD2 ARG B 20 3.113 4.578 12.864 1.00 41.24 H new ATOM 0 HD3 ARG B 20 4.636 4.632 13.729 1.00 41.24 H new ATOM 0 HE ARG B 20 3.507 7.280 13.579 1.00 63.53 H new ATOM 0 HH11 ARG B 20 3.122 4.147 15.160 1.00 73.22 H new ATOM 0 HH12 ARG B 20 2.375 4.838 16.604 1.00 73.22 H new ATOM 0 HH21 ARG B 20 2.545 8.160 15.437 1.00 23.14 H new ATOM 0 HH22 ARG B 20 2.049 7.100 16.760 1.00 23.14 H new ATOM 635 N ARG B 21 3.043 4.258 9.435 1.00 12.23 N ATOM 636 CA ARG B 21 1.792 3.558 9.165 1.00 40.31 C ATOM 637 C ARG B 21 1.717 3.122 7.705 1.00 42.14 C ATOM 638 O ARG B 21 0.804 2.399 7.309 1.00 3.44 O ATOM 639 CB ARG B 21 0.599 4.454 9.503 1.00 74.10 C ATOM 640 CG ARG B 21 -0.597 3.694 10.051 1.00 23.32 C ATOM 641 CD ARG B 21 -0.963 4.164 11.451 1.00 63.22 C ATOM 642 NE ARG B 21 -2.120 3.449 11.984 1.00 41.25 N ATOM 643 CZ ARG B 21 -2.678 3.726 13.157 1.00 73.42 C ATOM 644 NH1 ARG B 21 -2.188 4.698 13.915 1.00 54.24 N ATOM 645 NH2 ARG B 21 -3.728 3.030 13.573 1.00 0.24 N ATOM 0 H ARG B 21 2.946 5.267 9.548 1.00 12.23 H new ATOM 0 HA ARG B 21 1.759 2.668 9.794 1.00 40.31 H new ATOM 0 HB2 ARG B 21 0.911 5.200 10.234 1.00 74.10 H new ATOM 0 HB3 ARG B 21 0.296 4.994 8.606 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -1.450 3.828 9.386 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -0.373 2.627 10.071 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -0.111 4.021 12.116 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -1.175 5.233 11.430 1.00 63.22 H new ATOM 0 HE ARG B 21 -2.521 2.696 11.425 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -1.381 5.235 13.597 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -2.618 4.909 14.815 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -4.107 2.282 12.992 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -4.156 3.243 14.474 1.00 0.24 H new ATOM 659 N ASN B 22 2.684 3.567 6.909 1.00 22.41 N ATOM 660 CA ASN B 22 2.727 3.224 5.492 1.00 23.41 C ATOM 661 C ASN B 22 4.053 2.559 5.133 1.00 13.42 C ATOM 662 O ASN B 22 4.079 1.434 4.633 1.00 71.43 O ATOM 663 CB ASN B 22 2.522 4.475 4.636 1.00 22.13 C ATOM 664 CG ASN B 22 2.310 4.145 3.171 1.00 1.03 C ATOM 665 OD1 ASN B 22 1.062 3.878 2.801 1.00 44.21 O flip ATOM 666 ND2 ASN B 22 3.254 4.132 2.383 1.00 72.24 N flip ATOM 0 H ASN B 22 3.448 4.166 7.221 1.00 22.41 H new ATOM 0 HA ASN B 22 1.921 2.519 5.290 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.661 5.030 5.009 1.00 22.13 H new ATOM 0 HB3 ASN B 22 3.390 5.127 4.737 1.00 22.13 H new ATOM 0 HD21 ASN B 22 4.196 4.344 2.712 1.00 72.24 H new ATOM 0 HD22 ASN B 22 3.095 3.910 1.400 1.00 72.24 H new ATOM 673 N PHE B 23 5.150 3.262 5.393 1.00 73.12 N ATOM 674 CA PHE B 23 6.479 2.741 5.097 1.00 73.21 C ATOM 675 C PHE B 23 7.129 2.166 6.352 1.00 1.43 C ATOM 676 O PHE B 23 8.337 1.932 6.387 1.00 25.35 O ATOM 677 CB PHE B 23 7.363 3.843 4.510 1.00 71.53 C ATOM 678 CG PHE B 23 7.019 4.195 3.091 1.00 4.15 C ATOM 679 CD1 PHE B 23 6.220 5.291 2.809 1.00 32.42 C ATOM 680 CD2 PHE B 23 7.495 3.429 2.039 1.00 11.01 C ATOM 681 CE1 PHE B 23 5.901 5.618 1.504 1.00 45.14 C ATOM 682 CE2 PHE B 23 7.181 3.752 0.732 1.00 72.35 C ATOM 683 CZ PHE B 23 6.382 4.846 0.464 1.00 14.53 C ATOM 0 H PHE B 23 5.145 4.194 5.808 1.00 73.12 H new ATOM 0 HA PHE B 23 6.374 1.941 4.364 1.00 73.21 H new ATOM 0 HB2 PHE B 23 7.276 4.736 5.129 1.00 71.53 H new ATOM 0 HB3 PHE B 23 8.405 3.525 4.555 1.00 71.53 H new ATOM 0 HD1 PHE B 23 5.842 5.898 3.619 1.00 32.42 H new ATOM 0 HD2 PHE B 23 8.118 2.570 2.242 1.00 11.01 H new ATOM 0 HE1 PHE B 23 5.277 6.475 1.298 1.00 45.14 H new ATOM 0 HE2 PHE B 23 7.561 3.149 -0.079 1.00 72.35 H new ATOM 0 HZ PHE B 23 6.134 5.098 -0.556 1.00 14.53 H new ATOM 693 N GLY B 24 6.319 1.941 7.382 1.00 71.12 N ATOM 694 CA GLY B 24 6.833 1.397 8.625 1.00 2.42 C ATOM 695 C GLY B 24 6.417 -0.045 8.843 1.00 0.52 C ATOM 696 O GLY B 24 6.983 -0.741 9.686 1.00 62.30 O ATOM 0 H GLY B 24 5.316 2.126 7.378 1.00 71.12 H new ATOM 0 HA2 GLY B 24 7.921 1.462 8.624 1.00 2.42 H new ATOM 0 HA3 GLY B 24 6.478 2.004 9.458 1.00 2.42 H new ATOM 700 N TYR B 25 5.424 -0.493 8.082 1.00 62.22 N ATOM 701 CA TYR B 25 4.930 -1.860 8.198 1.00 34.34 C ATOM 702 C TYR B 25 5.864 -2.839 7.493 1.00 53.13 C ATOM 703 O TYR B 25 5.791 -4.050 7.705 1.00 62.24 O ATOM 704 CB TYR B 25 3.523 -1.968 7.609 1.00 4.13 C ATOM 705 CG TYR B 25 2.450 -2.212 8.646 1.00 41.54 C ATOM 706 CD1 TYR B 25 1.873 -1.155 9.340 1.00 52.05 C ATOM 707 CD2 TYR B 25 2.013 -3.499 8.934 1.00 33.10 C ATOM 708 CE1 TYR B 25 0.893 -1.373 10.289 1.00 64.11 C ATOM 709 CE2 TYR B 25 1.033 -3.726 9.879 1.00 51.24 C ATOM 710 CZ TYR B 25 0.475 -2.660 10.554 1.00 50.13 C ATOM 711 OH TYR B 25 -0.501 -2.882 11.498 1.00 10.30 O ATOM 0 H TYR B 25 4.946 0.070 7.379 1.00 62.22 H new ATOM 0 HA TYR B 25 4.895 -2.117 9.257 1.00 34.34 H new ATOM 0 HB2 TYR B 25 3.293 -1.050 7.069 1.00 4.13 H new ATOM 0 HB3 TYR B 25 3.504 -2.779 6.881 1.00 4.13 H new ATOM 0 HD1 TYR B 25 2.196 -0.145 9.134 1.00 52.05 H new ATOM 0 HD2 TYR B 25 2.448 -4.337 8.409 1.00 33.10 H new ATOM 0 HE1 TYR B 25 0.457 -0.540 10.820 1.00 64.11 H new ATOM 0 HE2 TYR B 25 0.705 -4.733 10.089 1.00 51.24 H new ATOM 0 HH TYR B 25 -0.681 -3.843 11.563 1.00 10.30 H new ATOM 721 N THR B 26 6.746 -2.305 6.653 1.00 75.22 N ATOM 722 CA THR B 26 7.696 -3.129 5.916 1.00 54.11 C ATOM 723 C THR B 26 8.886 -3.511 6.788 1.00 53.22 C ATOM 724 O THR B 26 9.220 -4.689 6.920 1.00 2.30 O ATOM 725 CB THR B 26 8.208 -2.406 4.656 1.00 53.50 C ATOM 726 OG1 THR B 26 7.392 -2.745 3.529 1.00 21.50 O ATOM 727 CG2 THR B 26 9.655 -2.776 4.371 1.00 12.53 C ATOM 0 H THR B 26 6.822 -1.305 6.466 1.00 75.22 H new ATOM 0 HA THR B 26 7.164 -4.032 5.617 1.00 54.11 H new ATOM 0 HB THR B 26 8.152 -1.332 4.833 1.00 53.50 H new ATOM 0 HG1 THR B 26 7.724 -2.279 2.733 1.00 21.50 H new ATOM 0 HG21 THR B 26 9.995 -2.253 3.477 1.00 12.53 H new ATOM 0 HG22 THR B 26 10.278 -2.488 5.218 1.00 12.53 H new ATOM 0 HG23 THR B 26 9.731 -3.852 4.214 1.00 12.53 H new ATOM 735 N LEU B 27 9.522 -2.508 7.383 1.00 40.11 N ATOM 736 CA LEU B 27 10.676 -2.740 8.246 1.00 31.24 C ATOM 737 C LEU B 27 10.253 -3.389 9.560 1.00 71.11 C ATOM 738 O LEU B 27 11.086 -3.665 10.423 1.00 12.34 O ATOM 739 CB LEU B 27 11.402 -1.422 8.525 1.00 53.42 C ATOM 740 CG LEU B 27 12.926 -1.458 8.412 1.00 71.11 C ATOM 741 CD1 LEU B 27 13.492 -0.047 8.377 1.00 23.20 C ATOM 742 CD2 LEU B 27 13.527 -2.247 9.565 1.00 15.32 C ATOM 0 H LEU B 27 9.259 -1.527 7.284 1.00 40.11 H new ATOM 0 HA LEU B 27 11.354 -3.419 7.729 1.00 31.24 H new ATOM 0 HB2 LEU B 27 11.024 -0.669 7.833 1.00 53.42 H new ATOM 0 HB3 LEU B 27 11.140 -1.092 9.530 1.00 53.42 H new ATOM 0 HG LEU B 27 13.191 -1.957 7.480 1.00 71.11 H new ATOM 0 HD11 LEU B 27 14.578 -0.093 8.296 1.00 23.20 H new ATOM 0 HD12 LEU B 27 13.086 0.487 7.517 1.00 23.20 H new ATOM 0 HD13 LEU B 27 13.218 0.478 9.292 1.00 23.20 H new ATOM 0 HD21 LEU B 27 14.613 -2.262 9.469 1.00 15.32 H new ATOM 0 HD22 LEU B 27 13.253 -1.777 10.509 1.00 15.32 H new ATOM 0 HD23 LEU B 27 13.146 -3.268 9.544 1.00 15.32 H new ATOM 754 N ARG B 28 8.955 -3.630 9.703 1.00 42.12 N ATOM 755 CA ARG B 28 8.421 -4.248 10.911 1.00 5.14 C ATOM 756 C ARG B 28 9.078 -5.601 11.166 1.00 54.30 C ATOM 757 O ARG B 28 9.983 -5.718 11.992 1.00 33.45 O ATOM 758 CB ARG B 28 6.905 -4.417 10.796 1.00 53.45 C ATOM 759 CG ARG B 28 6.202 -4.541 12.138 1.00 15.04 C ATOM 760 CD ARG B 28 6.033 -5.996 12.547 1.00 65.53 C ATOM 761 NE ARG B 28 6.681 -6.286 13.823 1.00 32.02 N ATOM 762 CZ ARG B 28 6.635 -7.473 14.417 1.00 33.20 C ATOM 763 NH1 ARG B 28 5.977 -8.476 13.853 1.00 23.43 N ATOM 764 NH2 ARG B 28 7.251 -7.660 15.578 1.00 12.44 N ATOM 0 H ARG B 28 8.253 -3.407 8.998 1.00 42.12 H new ATOM 0 HA ARG B 28 8.643 -3.592 11.753 1.00 5.14 H new ATOM 0 HB2 ARG B 28 6.493 -3.564 10.257 1.00 53.45 H new ATOM 0 HB3 ARG B 28 6.691 -5.304 10.200 1.00 53.45 H new ATOM 0 HG2 ARG B 28 6.775 -4.012 12.900 1.00 15.04 H new ATOM 0 HG3 ARG B 28 5.225 -4.062 12.084 1.00 15.04 H new ATOM 0 HD2 ARG B 28 4.971 -6.231 12.618 1.00 65.53 H new ATOM 0 HD3 ARG B 28 6.451 -6.641 11.774 1.00 65.53 H new ATOM 0 HE ARG B 28 7.197 -5.536 14.283 1.00 32.02 H new ATOM 0 HH11 ARG B 28 5.504 -8.338 12.960 1.00 23.43 H new ATOM 0 HH12 ARG B 28 5.944 -9.386 14.312 1.00 23.43 H new ATOM 0 HH21 ARG B 28 7.760 -6.892 16.015 1.00 12.44 H new ATOM 0 HH22 ARG B 28 7.215 -8.572 16.033 1.00 12.44 H new