USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 279 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 Single : A 1 GLY N :NH3+ -108:sc= 0.0809 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -79:sc= 0.338 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.0304 K(o=-0.03,f=-1.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.87 K(o=-1.9,f=-2.4!) USER MOD Single : A 28 HIS : no HD1:sc= -0.278 X(o=-0.28,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.208 0.379 -2.221 1.00 62.32 N ATOM 2 CA GLY A 1 -12.682 1.600 -2.801 1.00 43.53 C ATOM 3 C GLY A 1 -11.575 2.210 -1.964 1.00 64.22 C ATOM 4 O GLY A 1 -11.426 1.882 -0.786 1.00 52.45 O ATOM 0 H1 GLY A 1 -12.896 -0.436 -2.786 1.00 62.32 H new ATOM 0 H2 GLY A 1 -12.858 0.279 -1.247 1.00 62.32 H new ATOM 0 H3 GLY A 1 -14.247 0.418 -2.213 1.00 62.32 H new ATOM 0 HA2 GLY A 1 -12.303 1.390 -3.801 1.00 43.53 H new ATOM 0 HA3 GLY A 1 -13.490 2.323 -2.912 1.00 43.53 H new ATOM 8 N ILE A 2 -10.795 3.097 -2.573 1.00 24.31 N ATOM 9 CA ILE A 2 -9.695 3.752 -1.876 1.00 12.14 C ATOM 10 C ILE A 2 -10.174 5.003 -1.146 1.00 74.43 C ATOM 11 O ILE A 2 -11.220 5.563 -1.475 1.00 71.11 O ATOM 12 CB ILE A 2 -8.564 4.139 -2.846 1.00 50.54 C ATOM 13 CG1 ILE A 2 -8.312 3.010 -3.847 1.00 22.41 C ATOM 14 CG2 ILE A 2 -7.293 4.466 -2.076 1.00 33.50 C ATOM 15 CD1 ILE A 2 -8.973 3.232 -5.189 1.00 42.31 C ATOM 0 H ILE A 2 -10.904 3.378 -3.547 1.00 24.31 H new ATOM 0 HA ILE A 2 -9.310 3.035 -1.150 1.00 12.14 H new ATOM 0 HB ILE A 2 -8.868 5.028 -3.399 1.00 50.54 H new ATOM 0 HG12 ILE A 2 -7.238 2.899 -3.994 1.00 22.41 H new ATOM 0 HG13 ILE A 2 -8.674 2.073 -3.424 1.00 22.41 H new ATOM 0 HG21 ILE A 2 -6.503 4.738 -2.776 1.00 33.50 H new ATOM 0 HG22 ILE A 2 -7.481 5.300 -1.400 1.00 33.50 H new ATOM 0 HG23 ILE A 2 -6.983 3.595 -1.499 1.00 33.50 H new ATOM 0 HD11 ILE A 2 -8.751 2.392 -5.847 1.00 42.31 H new ATOM 0 HD12 ILE A 2 -10.052 3.312 -5.054 1.00 42.31 H new ATOM 0 HD13 ILE A 2 -8.593 4.152 -5.634 1.00 42.31 H new ATOM 27 N ARG A 3 -9.402 5.436 -0.156 1.00 24.24 N ATOM 28 CA ARG A 3 -9.747 6.621 0.620 1.00 23.13 C ATOM 29 C ARG A 3 -9.398 7.893 -0.146 1.00 42.33 C ATOM 30 O ARG A 3 -8.402 7.942 -0.869 1.00 51.12 O ATOM 31 CB ARG A 3 -9.017 6.607 1.965 1.00 71.42 C ATOM 32 CG ARG A 3 -7.533 6.916 1.856 1.00 51.52 C ATOM 33 CD ARG A 3 -6.723 6.127 2.872 1.00 10.34 C ATOM 34 NE ARG A 3 -6.282 4.841 2.341 1.00 63.33 N ATOM 35 CZ ARG A 3 -5.295 4.708 1.461 1.00 0.43 C ATOM 36 NH1 ARG A 3 -4.650 5.779 1.018 1.00 71.45 N ATOM 37 NH2 ARG A 3 -4.951 3.504 1.024 1.00 31.43 N ATOM 0 H ARG A 3 -8.533 4.984 0.128 1.00 24.24 H new ATOM 0 HA ARG A 3 -10.822 6.607 0.798 1.00 23.13 H new ATOM 0 HB2 ARG A 3 -9.483 7.335 2.629 1.00 71.42 H new ATOM 0 HB3 ARG A 3 -9.143 5.628 2.427 1.00 71.42 H new ATOM 0 HG2 ARG A 3 -7.184 6.681 0.850 1.00 51.52 H new ATOM 0 HG3 ARG A 3 -7.370 7.983 2.009 1.00 51.52 H new ATOM 0 HD2 ARG A 3 -5.854 6.711 3.175 1.00 10.34 H new ATOM 0 HD3 ARG A 3 -7.324 5.963 3.766 1.00 10.34 H new ATOM 0 HE ARG A 3 -6.757 3.998 2.663 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -4.911 6.706 1.353 1.00 71.45 H new ATOM 0 HH12 ARG A 3 -3.893 5.675 0.343 1.00 71.45 H new ATOM 0 HH21 ARG A 3 -5.444 2.678 1.363 1.00 31.43 H new ATOM 0 HH22 ARG A 3 -4.193 3.404 0.349 1.00 31.43 H new ATOM 51 N CYS A 4 -10.224 8.921 0.016 1.00 53.00 N ATOM 52 CA CYS A 4 -10.005 10.194 -0.661 1.00 20.43 C ATOM 53 C CYS A 4 -9.134 11.117 0.186 1.00 24.21 C ATOM 54 O CYS A 4 -9.007 10.951 1.399 1.00 2.45 O ATOM 55 CB CYS A 4 -11.343 10.872 -0.962 1.00 62.13 C ATOM 56 SG CYS A 4 -12.134 10.303 -2.501 1.00 53.44 S ATOM 0 H CYS A 4 -11.052 8.897 0.611 1.00 53.00 H new ATOM 0 HA CYS A 4 -9.487 9.994 -1.599 1.00 20.43 H new ATOM 0 HB2 CYS A 4 -12.024 10.695 -0.129 1.00 62.13 H new ATOM 0 HB3 CYS A 4 -11.187 11.949 -1.023 1.00 62.13 H new ATOM 61 N PRO A 5 -8.518 12.113 -0.468 1.00 12.34 N ATOM 62 CA PRO A 5 -7.649 13.083 0.205 1.00 2.20 C ATOM 63 C PRO A 5 -8.428 14.029 1.113 1.00 73.44 C ATOM 64 O PRO A 5 -8.656 15.189 0.769 1.00 21.24 O ATOM 65 CB PRO A 5 -7.016 13.856 -0.955 1.00 3.13 C ATOM 66 CG PRO A 5 -7.990 13.724 -2.074 1.00 44.13 C ATOM 67 CD PRO A 5 -8.624 12.370 -1.914 1.00 12.33 C ATOM 0 HA PRO A 5 -6.924 12.596 0.858 1.00 2.20 H new ATOM 0 HB2 PRO A 5 -6.854 14.901 -0.692 1.00 3.13 H new ATOM 0 HB3 PRO A 5 -6.045 13.441 -1.224 1.00 3.13 H new ATOM 0 HG2 PRO A 5 -8.740 14.513 -2.033 1.00 44.13 H new ATOM 0 HG3 PRO A 5 -7.490 13.809 -3.039 1.00 44.13 H new ATOM 0 HD2 PRO A 5 -9.662 12.370 -2.247 1.00 12.33 H new ATOM 0 HD3 PRO A 5 -8.102 11.611 -2.497 1.00 12.33 H new ATOM 75 N LYS A 6 -8.835 13.526 2.273 1.00 33.42 N ATOM 76 CA LYS A 6 -9.588 14.325 3.232 1.00 11.33 C ATOM 77 C LYS A 6 -10.780 15.000 2.561 1.00 0.31 C ATOM 78 O LYS A 6 -10.878 16.227 2.536 1.00 3.14 O ATOM 79 CB LYS A 6 -8.682 15.382 3.869 1.00 32.41 C ATOM 80 CG LYS A 6 -7.549 14.795 4.693 1.00 34.51 C ATOM 81 CD LYS A 6 -6.406 15.782 4.852 1.00 4.12 C ATOM 82 CE LYS A 6 -5.073 15.158 4.470 1.00 64.55 C ATOM 83 NZ LYS A 6 -4.677 14.074 5.411 1.00 31.14 N ATOM 0 H LYS A 6 -8.656 12.567 2.572 1.00 33.42 H new ATOM 0 HA LYS A 6 -9.961 13.658 4.009 1.00 11.33 H new ATOM 0 HB2 LYS A 6 -8.261 16.009 3.083 1.00 32.41 H new ATOM 0 HB3 LYS A 6 -9.285 16.030 4.505 1.00 32.41 H new ATOM 0 HG2 LYS A 6 -7.923 14.509 5.676 1.00 34.51 H new ATOM 0 HG3 LYS A 6 -7.183 13.887 4.215 1.00 34.51 H new ATOM 0 HD2 LYS A 6 -6.591 16.657 4.229 1.00 4.12 H new ATOM 0 HD3 LYS A 6 -6.364 16.128 5.885 1.00 4.12 H new ATOM 0 HE2 LYS A 6 -5.137 14.756 3.459 1.00 64.55 H new ATOM 0 HE3 LYS A 6 -4.302 15.928 4.458 1.00 64.55 H new ATOM 0 HZ1 LYS A 6 -3.763 13.675 5.116 1.00 31.14 H new ATOM 0 HZ2 LYS A 6 -4.591 14.463 6.372 1.00 31.14 H new ATOM 0 HZ3 LYS A 6 -5.400 13.327 5.404 1.00 31.14 H new ATOM 97 N SER A 7 -11.685 14.191 2.019 1.00 4.21 N ATOM 98 CA SER A 7 -12.869 14.711 1.346 1.00 71.23 C ATOM 99 C SER A 7 -13.731 13.573 0.807 1.00 20.13 C ATOM 100 O SER A 7 -13.299 12.807 -0.054 1.00 71.21 O ATOM 101 CB SER A 7 -12.464 15.644 0.203 1.00 62.42 C ATOM 102 OG SER A 7 -11.337 15.139 -0.492 1.00 44.00 O ATOM 0 H SER A 7 -11.621 13.173 2.033 1.00 4.21 H new ATOM 0 HA SER A 7 -13.453 15.273 2.075 1.00 71.23 H new ATOM 0 HB2 SER A 7 -13.299 15.761 -0.488 1.00 62.42 H new ATOM 0 HB3 SER A 7 -12.237 16.633 0.600 1.00 62.42 H new ATOM 0 HG SER A 7 -10.524 15.330 0.020 1.00 44.00 H new ATOM 108 N TRP A 8 -14.951 13.470 1.321 1.00 31.53 N ATOM 109 CA TRP A 8 -15.875 12.425 0.893 1.00 42.32 C ATOM 110 C TRP A 8 -16.620 12.843 -0.370 1.00 72.40 C ATOM 111 O TRP A 8 -17.841 12.999 -0.359 1.00 75.34 O ATOM 112 CB TRP A 8 -16.873 12.109 2.008 1.00 3.42 C ATOM 113 CG TRP A 8 -16.319 11.196 3.059 1.00 31.24 C ATOM 114 CD1 TRP A 8 -15.026 11.135 3.494 1.00 1.22 C ATOM 115 CD2 TRP A 8 -17.042 10.211 3.806 1.00 11.22 C ATOM 116 NE1 TRP A 8 -14.901 10.172 4.466 1.00 13.13 N ATOM 117 CE2 TRP A 8 -16.124 9.591 4.677 1.00 40.55 C ATOM 118 CE3 TRP A 8 -18.376 9.794 3.826 1.00 4.20 C ATOM 119 CZ2 TRP A 8 -16.499 8.578 5.554 1.00 23.32 C ATOM 120 CZ3 TRP A 8 -18.746 8.788 4.697 1.00 21.35 C ATOM 121 CH2 TRP A 8 -17.811 8.189 5.552 1.00 2.14 C ATOM 0 H TRP A 8 -15.324 14.097 2.034 1.00 31.53 H new ATOM 0 HA TRP A 8 -15.295 11.529 0.671 1.00 42.32 H new ATOM 0 HB2 TRP A 8 -17.190 13.041 2.477 1.00 3.42 H new ATOM 0 HB3 TRP A 8 -17.762 11.653 1.572 1.00 3.42 H new ATOM 0 HD1 TRP A 8 -14.220 11.753 3.128 1.00 1.22 H new ATOM 0 HE1 TRP A 8 -14.038 9.929 4.952 1.00 13.13 H new ATOM 0 HE3 TRP A 8 -19.104 10.250 3.172 1.00 4.20 H new ATOM 0 HZ2 TRP A 8 -15.780 8.115 6.213 1.00 23.32 H new ATOM 0 HZ3 TRP A 8 -19.774 8.457 4.720 1.00 21.35 H new ATOM 0 HH2 TRP A 8 -18.132 7.405 6.222 1.00 2.14 H new ATOM 132 N LYS A 9 -15.879 13.022 -1.458 1.00 25.32 N ATOM 133 CA LYS A 9 -16.469 13.420 -2.730 1.00 71.41 C ATOM 134 C LYS A 9 -15.652 12.882 -3.901 1.00 12.42 C ATOM 135 O LYS A 9 -16.058 11.931 -4.569 1.00 44.03 O ATOM 136 CB LYS A 9 -16.563 14.945 -2.817 1.00 74.44 C ATOM 137 CG LYS A 9 -17.501 15.556 -1.791 1.00 32.22 C ATOM 138 CD LYS A 9 -17.798 17.013 -2.104 1.00 70.33 C ATOM 139 CE LYS A 9 -18.753 17.146 -3.281 1.00 2.32 C ATOM 140 NZ LYS A 9 -18.503 18.391 -4.059 1.00 14.32 N ATOM 0 H LYS A 9 -14.867 12.897 -1.484 1.00 25.32 H new ATOM 0 HA LYS A 9 -17.472 12.997 -2.785 1.00 71.41 H new ATOM 0 HB2 LYS A 9 -15.568 15.370 -2.686 1.00 74.44 H new ATOM 0 HB3 LYS A 9 -16.899 15.224 -3.816 1.00 74.44 H new ATOM 0 HG2 LYS A 9 -18.433 14.991 -1.767 1.00 32.22 H new ATOM 0 HG3 LYS A 9 -17.056 15.480 -0.799 1.00 32.22 H new ATOM 0 HD2 LYS A 9 -18.231 17.494 -1.227 1.00 70.33 H new ATOM 0 HD3 LYS A 9 -16.868 17.535 -2.328 1.00 70.33 H new ATOM 0 HE2 LYS A 9 -18.646 16.281 -3.935 1.00 2.32 H new ATOM 0 HE3 LYS A 9 -19.780 17.145 -2.917 1.00 2.32 H new ATOM 0 HZ1 LYS A 9 -19.173 18.445 -4.852 1.00 14.32 H new ATOM 0 HZ2 LYS A 9 -18.630 19.218 -3.441 1.00 14.32 H new ATOM 0 HZ3 LYS A 9 -17.531 18.381 -4.428 1.00 14.32 H new ATOM 154 N CYS A 10 -14.499 13.497 -4.143 1.00 70.30 N ATOM 155 CA CYS A 10 -13.624 13.080 -5.232 1.00 70.01 C ATOM 156 C CYS A 10 -14.341 13.183 -6.575 1.00 45.34 C ATOM 157 O CYS A 10 -14.615 12.174 -7.225 1.00 65.11 O ATOM 158 CB CYS A 10 -13.143 11.645 -5.007 1.00 40.12 C ATOM 159 SG CYS A 10 -11.634 11.517 -3.994 1.00 73.23 S ATOM 0 H CYS A 10 -14.149 14.286 -3.599 1.00 70.30 H new ATOM 0 HA CYS A 10 -12.762 13.747 -5.248 1.00 70.01 H new ATOM 0 HB2 CYS A 10 -13.940 11.077 -4.526 1.00 40.12 H new ATOM 0 HB3 CYS A 10 -12.959 11.179 -5.975 1.00 40.12 H new ATOM 164 N LYS A 11 -14.641 14.411 -6.986 1.00 73.53 N ATOM 165 CA LYS A 11 -15.324 14.648 -8.252 1.00 53.14 C ATOM 166 C LYS A 11 -14.615 13.930 -9.396 1.00 53.13 C ATOM 167 O LYS A 11 -13.562 14.368 -9.858 1.00 70.22 O ATOM 168 CB LYS A 11 -15.395 16.149 -8.544 1.00 24.21 C ATOM 169 CG LYS A 11 -16.764 16.615 -9.007 1.00 0.02 C ATOM 170 CD LYS A 11 -16.694 17.982 -9.667 1.00 21.10 C ATOM 171 CE LYS A 11 -16.947 19.098 -8.665 1.00 52.24 C ATOM 172 NZ LYS A 11 -15.679 19.725 -8.201 1.00 42.44 N ATOM 0 H LYS A 11 -14.422 15.257 -6.460 1.00 73.53 H new ATOM 0 HA LYS A 11 -16.336 14.252 -8.169 1.00 53.14 H new ATOM 0 HB2 LYS A 11 -15.118 16.699 -7.644 1.00 24.21 H new ATOM 0 HB3 LYS A 11 -14.658 16.397 -9.308 1.00 24.21 H new ATOM 0 HG2 LYS A 11 -17.177 15.891 -9.710 1.00 0.02 H new ATOM 0 HG3 LYS A 11 -17.443 16.656 -8.155 1.00 0.02 H new ATOM 0 HD2 LYS A 11 -15.714 18.117 -10.124 1.00 21.10 H new ATOM 0 HD3 LYS A 11 -17.430 18.038 -10.469 1.00 21.10 H new ATOM 0 HE2 LYS A 11 -17.582 19.858 -9.120 1.00 52.24 H new ATOM 0 HE3 LYS A 11 -17.490 18.700 -7.808 1.00 52.24 H new ATOM 0 HZ1 LYS A 11 -15.894 20.481 -7.520 1.00 42.44 H new ATOM 0 HZ2 LYS A 11 -15.083 19.006 -7.744 1.00 42.44 H new ATOM 0 HZ3 LYS A 11 -15.172 20.127 -9.015 1.00 42.44 H new ATOM 186 N ALA A 12 -15.201 12.826 -9.849 1.00 43.33 N ATOM 187 CA ALA A 12 -14.626 12.050 -10.941 1.00 55.24 C ATOM 188 C ALA A 12 -14.315 12.938 -12.141 1.00 51.14 C ATOM 189 O ALA A 12 -13.283 12.779 -12.793 1.00 63.31 O ATOM 190 CB ALA A 12 -15.571 10.927 -11.344 1.00 43.22 C ATOM 0 H ALA A 12 -16.073 12.449 -9.477 1.00 43.33 H new ATOM 0 HA ALA A 12 -13.690 11.615 -10.592 1.00 55.24 H new ATOM 0 HB1 ALA A 12 -15.130 10.355 -12.160 1.00 43.22 H new ATOM 0 HB2 ALA A 12 -15.740 10.270 -10.491 1.00 43.22 H new ATOM 0 HB3 ALA A 12 -16.521 11.350 -11.670 1.00 43.22 H new ATOM 196 N PHE A 13 -15.214 13.873 -12.429 1.00 14.33 N ATOM 197 CA PHE A 13 -15.036 14.786 -13.552 1.00 72.11 C ATOM 198 C PHE A 13 -13.721 15.550 -13.429 1.00 13.24 C ATOM 199 O PHE A 13 -12.827 15.409 -14.263 1.00 24.15 O ATOM 200 CB PHE A 13 -16.206 15.769 -13.628 1.00 43.52 C ATOM 201 CG PHE A 13 -16.345 16.433 -14.968 1.00 44.33 C ATOM 202 CD1 PHE A 13 -16.662 15.691 -16.094 1.00 64.24 C ATOM 203 CD2 PHE A 13 -16.159 17.800 -15.102 1.00 23.20 C ATOM 204 CE1 PHE A 13 -16.789 16.299 -17.329 1.00 11.12 C ATOM 205 CE2 PHE A 13 -16.285 18.414 -16.334 1.00 33.21 C ATOM 206 CZ PHE A 13 -16.602 17.662 -17.449 1.00 10.45 C ATOM 0 H PHE A 13 -16.074 14.018 -11.900 1.00 14.33 H new ATOM 0 HA PHE A 13 -15.008 14.195 -14.467 1.00 72.11 H new ATOM 0 HB2 PHE A 13 -17.130 15.240 -13.396 1.00 43.52 H new ATOM 0 HB3 PHE A 13 -16.077 16.535 -12.863 1.00 43.52 H new ATOM 0 HD1 PHE A 13 -16.812 14.625 -16.006 1.00 64.24 H new ATOM 0 HD2 PHE A 13 -15.913 18.393 -14.233 1.00 23.20 H new ATOM 0 HE1 PHE A 13 -17.034 15.708 -18.199 1.00 11.12 H new ATOM 0 HE2 PHE A 13 -16.136 19.480 -16.425 1.00 33.21 H new ATOM 0 HZ PHE A 13 -16.703 18.139 -18.413 1.00 10.45 H new ATOM 216 N LYS A 14 -13.612 16.362 -12.382 1.00 63.51 N ATOM 217 CA LYS A 14 -12.407 17.149 -12.147 1.00 33.14 C ATOM 218 C LYS A 14 -11.186 16.246 -12.003 1.00 53.03 C ATOM 219 O LYS A 14 -10.075 16.629 -12.366 1.00 44.40 O ATOM 220 CB LYS A 14 -12.571 18.006 -10.890 1.00 13.24 C ATOM 221 CG LYS A 14 -11.374 18.894 -10.599 1.00 0.34 C ATOM 222 CD LYS A 14 -11.500 20.243 -11.287 1.00 43.00 C ATOM 223 CE LYS A 14 -10.140 20.895 -11.489 1.00 72.51 C ATOM 224 NZ LYS A 14 -10.226 22.097 -12.363 1.00 41.12 N ATOM 0 H LYS A 14 -14.344 16.492 -11.683 1.00 63.51 H new ATOM 0 HA LYS A 14 -12.255 17.801 -13.007 1.00 33.14 H new ATOM 0 HB2 LYS A 14 -13.458 18.630 -10.999 1.00 13.24 H new ATOM 0 HB3 LYS A 14 -12.744 17.353 -10.035 1.00 13.24 H new ATOM 0 HG2 LYS A 14 -11.282 19.041 -9.523 1.00 0.34 H new ATOM 0 HG3 LYS A 14 -10.462 18.398 -10.933 1.00 0.34 H new ATOM 0 HD2 LYS A 14 -11.991 20.116 -12.252 1.00 43.00 H new ATOM 0 HD3 LYS A 14 -12.134 20.899 -10.691 1.00 43.00 H new ATOM 0 HE2 LYS A 14 -9.726 21.178 -10.521 1.00 72.51 H new ATOM 0 HE3 LYS A 14 -9.453 20.173 -11.931 1.00 72.51 H new ATOM 0 HZ1 LYS A 14 -9.279 22.512 -12.476 1.00 41.12 H new ATOM 0 HZ2 LYS A 14 -10.597 21.823 -13.295 1.00 41.12 H new ATOM 0 HZ3 LYS A 14 -10.861 22.797 -11.929 1.00 41.12 H new ATOM 238 N GLN A 15 -11.402 15.046 -11.474 1.00 51.10 N ATOM 239 CA GLN A 15 -10.318 14.089 -11.284 1.00 53.33 C ATOM 240 C GLN A 15 -9.660 13.742 -12.615 1.00 64.03 C ATOM 241 O GLN A 15 -8.434 13.731 -12.728 1.00 43.21 O ATOM 242 CB GLN A 15 -10.843 12.818 -10.614 1.00 53.34 C ATOM 243 CG GLN A 15 -11.012 12.949 -9.109 1.00 54.14 C ATOM 244 CD GLN A 15 -9.709 12.766 -8.358 1.00 2.25 C ATOM 245 OE1 GLN A 15 -8.691 12.390 -8.939 1.00 43.13 O ATOM 246 NE2 GLN A 15 -9.733 13.032 -7.057 1.00 1.03 N ATOM 0 H GLN A 15 -12.317 14.713 -11.170 1.00 51.10 H new ATOM 0 HA GLN A 15 -9.570 14.549 -10.638 1.00 53.33 H new ATOM 0 HB2 GLN A 15 -11.803 12.554 -11.057 1.00 53.34 H new ATOM 0 HB3 GLN A 15 -10.158 11.997 -10.824 1.00 53.34 H new ATOM 0 HG2 GLN A 15 -11.426 13.931 -8.878 1.00 54.14 H new ATOM 0 HG3 GLN A 15 -11.734 12.209 -8.762 1.00 54.14 H new ATOM 0 HE21 GLN A 15 -10.599 13.341 -6.616 1.00 1.03 H new ATOM 0 HE22 GLN A 15 -8.885 12.927 -6.499 1.00 1.03 H new ATOM 255 N ARG A 16 -10.482 13.458 -13.620 1.00 45.24 N ATOM 256 CA ARG A 16 -9.978 13.109 -14.943 1.00 74.33 C ATOM 257 C ARG A 16 -9.413 14.336 -15.652 1.00 11.33 C ATOM 258 O ARG A 16 -8.321 14.291 -16.219 1.00 14.11 O ATOM 259 CB ARG A 16 -11.092 12.487 -15.788 1.00 30.00 C ATOM 260 CG ARG A 16 -11.725 11.260 -15.153 1.00 61.51 C ATOM 261 CD ARG A 16 -13.025 10.881 -15.846 1.00 43.50 C ATOM 262 NE ARG A 16 -14.195 11.322 -15.092 1.00 32.43 N ATOM 263 CZ ARG A 16 -15.413 11.416 -15.614 1.00 1.42 C ATOM 264 NH1 ARG A 16 -15.619 11.103 -16.886 1.00 2.24 N ATOM 265 NH2 ARG A 16 -16.428 11.825 -14.863 1.00 70.21 N ATOM 0 H ARG A 16 -11.499 13.463 -13.543 1.00 45.24 H new ATOM 0 HA ARG A 16 -9.176 12.382 -14.818 1.00 74.33 H new ATOM 0 HB2 ARG A 16 -11.865 13.235 -15.962 1.00 30.00 H new ATOM 0 HB3 ARG A 16 -10.688 12.214 -16.763 1.00 30.00 H new ATOM 0 HG2 ARG A 16 -11.028 10.423 -15.202 1.00 61.51 H new ATOM 0 HG3 ARG A 16 -11.917 11.453 -14.098 1.00 61.51 H new ATOM 0 HD2 ARG A 16 -13.047 11.324 -16.842 1.00 43.50 H new ATOM 0 HD3 ARG A 16 -13.064 9.800 -15.977 1.00 43.50 H new ATOM 0 HE ARG A 16 -14.070 11.572 -14.111 1.00 32.43 H new ATOM 0 HH11 ARG A 16 -14.841 10.789 -17.466 1.00 2.24 H new ATOM 0 HH12 ARG A 16 -16.555 11.176 -17.284 1.00 2.24 H new ATOM 0 HH21 ARG A 16 -16.273 12.067 -13.884 1.00 70.21 H new ATOM 0 HH22 ARG A 16 -17.363 11.897 -15.264 1.00 70.21 H new ATOM 279 N VAL A 17 -10.164 15.433 -15.615 1.00 72.53 N ATOM 280 CA VAL A 17 -9.738 16.673 -16.253 1.00 33.41 C ATOM 281 C VAL A 17 -8.331 17.061 -15.815 1.00 23.35 C ATOM 282 O VAL A 17 -7.524 17.526 -16.620 1.00 42.43 O ATOM 283 CB VAL A 17 -10.702 17.830 -15.930 1.00 32.34 C ATOM 284 CG1 VAL A 17 -10.315 19.080 -16.705 1.00 21.13 C ATOM 285 CG2 VAL A 17 -12.138 17.427 -16.233 1.00 45.51 C ATOM 0 H VAL A 17 -11.070 15.488 -15.150 1.00 72.53 H new ATOM 0 HA VAL A 17 -9.744 16.494 -17.328 1.00 33.41 H new ATOM 0 HB VAL A 17 -10.629 18.055 -14.866 1.00 32.34 H new ATOM 0 HG11 VAL A 17 -11.007 19.887 -16.464 1.00 21.13 H new ATOM 0 HG12 VAL A 17 -9.302 19.378 -16.433 1.00 21.13 H new ATOM 0 HG13 VAL A 17 -10.358 18.873 -17.774 1.00 21.13 H new ATOM 0 HG21 VAL A 17 -12.806 18.256 -15.999 1.00 45.51 H new ATOM 0 HG22 VAL A 17 -12.230 17.174 -17.289 1.00 45.51 H new ATOM 0 HG23 VAL A 17 -12.408 16.562 -15.628 1.00 45.51 H new ATOM 295 N LEU A 18 -8.041 16.866 -14.533 1.00 35.33 N ATOM 296 CA LEU A 18 -6.730 17.195 -13.986 1.00 23.23 C ATOM 297 C LEU A 18 -5.620 16.542 -14.803 1.00 44.23 C ATOM 298 O LEU A 18 -4.589 17.158 -15.074 1.00 44.40 O ATOM 299 CB LEU A 18 -6.636 16.745 -12.527 1.00 32.32 C ATOM 300 CG LEU A 18 -5.370 17.159 -11.776 1.00 61.24 C ATOM 301 CD1 LEU A 18 -5.725 17.820 -10.454 1.00 33.13 C ATOM 302 CD2 LEU A 18 -4.468 15.955 -11.548 1.00 23.13 C ATOM 0 H LEU A 18 -8.697 16.481 -13.853 1.00 35.33 H new ATOM 0 HA LEU A 18 -6.605 18.277 -14.035 1.00 23.23 H new ATOM 0 HB2 LEU A 18 -7.498 17.140 -11.990 1.00 32.32 H new ATOM 0 HB3 LEU A 18 -6.713 15.658 -12.497 1.00 32.32 H new ATOM 0 HG LEU A 18 -4.829 17.883 -12.386 1.00 61.24 H new ATOM 0 HD11 LEU A 18 -4.811 18.108 -9.934 1.00 33.13 H new ATOM 0 HD12 LEU A 18 -6.330 18.707 -10.642 1.00 33.13 H new ATOM 0 HD13 LEU A 18 -6.289 17.120 -9.837 1.00 33.13 H new ATOM 0 HD21 LEU A 18 -3.572 16.268 -11.012 1.00 23.13 H new ATOM 0 HD22 LEU A 18 -5.000 15.208 -10.959 1.00 23.13 H new ATOM 0 HD23 LEU A 18 -4.185 15.525 -12.509 1.00 23.13 H new ATOM 314 N LYS A 19 -5.838 15.292 -15.196 1.00 60.20 N ATOM 315 CA LYS A 19 -4.859 14.555 -15.986 1.00 45.31 C ATOM 316 C LYS A 19 -5.004 14.877 -17.470 1.00 60.31 C ATOM 317 O LYS A 19 -4.015 14.938 -18.201 1.00 54.22 O ATOM 318 CB LYS A 19 -5.019 13.050 -15.761 1.00 52.13 C ATOM 319 CG LYS A 19 -4.115 12.498 -14.674 1.00 25.45 C ATOM 320 CD LYS A 19 -4.543 11.104 -14.246 1.00 54.00 C ATOM 321 CE LYS A 19 -3.356 10.157 -14.163 1.00 34.41 C ATOM 322 NZ LYS A 19 -3.422 9.290 -12.953 1.00 41.34 N ATOM 0 H LYS A 19 -6.686 14.767 -14.980 1.00 60.20 H new ATOM 0 HA LYS A 19 -3.864 14.860 -15.662 1.00 45.31 H new ATOM 0 HB2 LYS A 19 -6.056 12.838 -15.501 1.00 52.13 H new ATOM 0 HB3 LYS A 19 -4.811 12.527 -16.695 1.00 52.13 H new ATOM 0 HG2 LYS A 19 -3.087 12.469 -15.035 1.00 25.45 H new ATOM 0 HG3 LYS A 19 -4.132 13.165 -13.812 1.00 25.45 H new ATOM 0 HD2 LYS A 19 -5.037 11.156 -13.276 1.00 54.00 H new ATOM 0 HD3 LYS A 19 -5.273 10.713 -14.955 1.00 54.00 H new ATOM 0 HE2 LYS A 19 -3.326 9.533 -15.056 1.00 34.41 H new ATOM 0 HE3 LYS A 19 -2.431 10.734 -14.146 1.00 34.41 H new ATOM 0 HZ1 LYS A 19 -2.596 8.659 -12.933 1.00 41.34 H new ATOM 0 HZ2 LYS A 19 -3.425 9.885 -12.100 1.00 41.34 H new ATOM 0 HZ3 LYS A 19 -4.292 8.721 -12.981 1.00 41.34 H new ATOM 336 N ARG A 20 -6.242 15.082 -17.908 1.00 1.22 N ATOM 337 CA ARG A 20 -6.516 15.398 -19.305 1.00 22.34 C ATOM 338 C ARG A 20 -5.679 16.586 -19.768 1.00 4.32 C ATOM 339 O ARG A 20 -5.100 16.566 -20.855 1.00 25.33 O ATOM 340 CB ARG A 20 -8.003 15.701 -19.499 1.00 64.20 C ATOM 341 CG ARG A 20 -8.888 14.467 -19.443 1.00 32.23 C ATOM 342 CD ARG A 20 -10.265 14.742 -20.027 1.00 11.03 C ATOM 343 NE ARG A 20 -10.469 14.050 -21.296 1.00 75.23 N ATOM 344 CZ ARG A 20 -11.541 14.221 -22.062 1.00 72.33 C ATOM 345 NH1 ARG A 20 -12.500 15.057 -21.690 1.00 10.05 N ATOM 346 NH2 ARG A 20 -11.655 13.555 -23.204 1.00 60.43 N ATOM 0 H ARG A 20 -7.071 15.035 -17.316 1.00 1.22 H new ATOM 0 HA ARG A 20 -6.247 14.530 -19.907 1.00 22.34 H new ATOM 0 HB2 ARG A 20 -8.325 16.404 -18.731 1.00 64.20 H new ATOM 0 HB3 ARG A 20 -8.142 16.194 -20.461 1.00 64.20 H new ATOM 0 HG2 ARG A 20 -8.415 13.653 -19.992 1.00 32.23 H new ATOM 0 HG3 ARG A 20 -8.989 14.137 -18.409 1.00 32.23 H new ATOM 0 HD2 ARG A 20 -11.029 14.428 -19.316 1.00 11.03 H new ATOM 0 HD3 ARG A 20 -10.388 15.815 -20.175 1.00 11.03 H new ATOM 0 HE ARG A 20 -9.749 13.400 -21.612 1.00 75.23 H new ATOM 0 HH11 ARG A 20 -12.416 15.571 -20.813 1.00 10.05 H new ATOM 0 HH12 ARG A 20 -13.322 15.186 -22.281 1.00 10.05 H new ATOM 0 HH21 ARG A 20 -10.919 12.911 -23.494 1.00 60.43 H new ATOM 0 HH22 ARG A 20 -12.478 13.687 -23.791 1.00 60.43 H new ATOM 360 N LEU A 21 -5.620 17.621 -18.937 1.00 4.11 N ATOM 361 CA LEU A 21 -4.854 18.820 -19.261 1.00 24.31 C ATOM 362 C LEU A 21 -3.410 18.467 -19.604 1.00 3.13 C ATOM 363 O LEU A 21 -2.783 19.116 -20.442 1.00 1.50 O ATOM 364 CB LEU A 21 -4.886 19.802 -18.089 1.00 31.13 C ATOM 365 CG LEU A 21 -5.090 21.273 -18.451 1.00 40.34 C ATOM 366 CD1 LEU A 21 -6.541 21.678 -18.245 1.00 34.11 C ATOM 367 CD2 LEU A 21 -4.165 22.159 -17.629 1.00 34.55 C ATOM 0 H LEU A 21 -6.093 17.654 -18.034 1.00 4.11 H new ATOM 0 HA LEU A 21 -5.311 19.289 -20.132 1.00 24.31 H new ATOM 0 HB2 LEU A 21 -5.685 19.501 -17.411 1.00 31.13 H new ATOM 0 HB3 LEU A 21 -3.950 19.711 -17.539 1.00 31.13 H new ATOM 0 HG LEU A 21 -4.844 21.404 -19.505 1.00 40.34 H new ATOM 0 HD11 LEU A 21 -6.666 22.728 -18.508 1.00 34.11 H new ATOM 0 HD12 LEU A 21 -7.183 21.066 -18.879 1.00 34.11 H new ATOM 0 HD13 LEU A 21 -6.815 21.530 -17.200 1.00 34.11 H new ATOM 0 HD21 LEU A 21 -4.325 23.203 -17.901 1.00 34.55 H new ATOM 0 HD22 LEU A 21 -4.378 22.023 -16.569 1.00 34.55 H new ATOM 0 HD23 LEU A 21 -3.129 21.887 -17.828 1.00 34.55 H new ATOM 379 N LEU A 22 -2.888 17.434 -18.952 1.00 60.31 N ATOM 380 CA LEU A 22 -1.518 16.992 -19.189 1.00 41.34 C ATOM 381 C LEU A 22 -1.418 16.200 -20.489 1.00 34.01 C ATOM 382 O LEU A 22 -0.652 16.552 -21.385 1.00 51.31 O ATOM 383 CB LEU A 22 -1.026 16.138 -18.019 1.00 55.42 C ATOM 384 CG LEU A 22 -0.547 16.903 -16.785 1.00 45.22 C ATOM 385 CD1 LEU A 22 -0.964 16.181 -15.514 1.00 21.23 C ATOM 386 CD2 LEU A 22 0.964 17.087 -16.825 1.00 74.44 C ATOM 0 H LEU A 22 -3.393 16.887 -18.255 1.00 60.31 H new ATOM 0 HA LEU A 22 -0.887 17.877 -19.275 1.00 41.34 H new ATOM 0 HB2 LEU A 22 -1.833 15.471 -17.717 1.00 55.42 H new ATOM 0 HB3 LEU A 22 -0.208 15.510 -18.372 1.00 55.42 H new ATOM 0 HG LEU A 22 -1.014 17.888 -16.788 1.00 45.22 H new ATOM 0 HD11 LEU A 22 -0.614 16.740 -14.646 1.00 21.23 H new ATOM 0 HD12 LEU A 22 -2.051 16.101 -15.481 1.00 21.23 H new ATOM 0 HD13 LEU A 22 -0.527 15.183 -15.502 1.00 21.23 H new ATOM 0 HD21 LEU A 22 1.288 17.633 -15.939 1.00 74.44 H new ATOM 0 HD22 LEU A 22 1.449 16.111 -16.847 1.00 74.44 H new ATOM 0 HD23 LEU A 22 1.239 17.648 -17.718 1.00 74.44 H new ATOM 398 N ALA A 23 -2.200 15.129 -20.585 1.00 1.35 N ATOM 399 CA ALA A 23 -2.203 14.290 -21.776 1.00 21.40 C ATOM 400 C ALA A 23 -2.387 15.127 -23.037 1.00 63.12 C ATOM 401 O ALA A 23 -1.757 14.868 -24.062 1.00 44.51 O ATOM 402 CB ALA A 23 -3.296 13.236 -21.676 1.00 64.50 C ATOM 0 H ALA A 23 -2.839 14.823 -19.852 1.00 1.35 H new ATOM 0 HA ALA A 23 -1.236 13.791 -21.841 1.00 21.40 H new ATOM 0 HB1 ALA A 23 -3.287 12.616 -22.573 1.00 64.50 H new ATOM 0 HB2 ALA A 23 -3.120 12.611 -20.801 1.00 64.50 H new ATOM 0 HB3 ALA A 23 -4.266 13.725 -21.583 1.00 64.50 H new ATOM 408 N MET A 24 -3.254 16.130 -22.955 1.00 13.25 N ATOM 409 CA MET A 24 -3.520 17.006 -24.090 1.00 71.42 C ATOM 410 C MET A 24 -2.383 18.003 -24.286 1.00 25.21 C ATOM 411 O MET A 24 -1.959 18.264 -25.413 1.00 20.42 O ATOM 412 CB MET A 24 -4.840 17.753 -23.888 1.00 23.24 C ATOM 413 CG MET A 24 -5.345 18.445 -25.143 1.00 73.52 C ATOM 414 SD MET A 24 -7.145 18.545 -25.204 1.00 64.43 S ATOM 415 CE MET A 24 -7.460 19.762 -23.929 1.00 45.31 C ATOM 0 H MET A 24 -3.785 16.357 -22.114 1.00 13.25 H new ATOM 0 HA MET A 24 -3.595 16.387 -24.984 1.00 71.42 H new ATOM 0 HB2 MET A 24 -5.597 17.049 -23.542 1.00 23.24 H new ATOM 0 HB3 MET A 24 -4.711 18.496 -23.101 1.00 23.24 H new ATOM 0 HG2 MET A 24 -4.927 19.451 -25.192 1.00 73.52 H new ATOM 0 HG3 MET A 24 -4.985 17.907 -26.020 1.00 73.52 H new ATOM 0 HE1 MET A 24 -8.533 19.933 -23.846 1.00 45.31 H new ATOM 0 HE2 MET A 24 -7.076 19.398 -22.976 1.00 45.31 H new ATOM 0 HE3 MET A 24 -6.963 20.697 -24.188 1.00 45.31 H new ATOM 425 N LEU A 25 -1.892 18.558 -23.183 1.00 60.31 N ATOM 426 CA LEU A 25 -0.803 19.527 -23.234 1.00 21.04 C ATOM 427 C LEU A 25 0.380 18.976 -24.024 1.00 10.33 C ATOM 428 O LEU A 25 1.006 19.694 -24.804 1.00 2.04 O ATOM 429 CB LEU A 25 -0.357 19.897 -21.818 1.00 13.11 C ATOM 430 CG LEU A 25 0.930 20.715 -21.712 1.00 24.02 C ATOM 431 CD1 LEU A 25 0.713 22.124 -22.241 1.00 71.12 C ATOM 432 CD2 LEU A 25 1.420 20.754 -20.272 1.00 2.04 C ATOM 0 H LEU A 25 -2.231 18.353 -22.243 1.00 60.31 H new ATOM 0 HA LEU A 25 -1.169 20.421 -23.739 1.00 21.04 H new ATOM 0 HB2 LEU A 25 -1.161 20.458 -21.340 1.00 13.11 H new ATOM 0 HB3 LEU A 25 -0.227 18.977 -21.248 1.00 13.11 H new ATOM 0 HG LEU A 25 1.694 20.234 -22.322 1.00 24.02 H new ATOM 0 HD11 LEU A 25 1.640 22.691 -22.157 1.00 71.12 H new ATOM 0 HD12 LEU A 25 0.409 22.077 -23.287 1.00 71.12 H new ATOM 0 HD13 LEU A 25 -0.066 22.615 -21.659 1.00 71.12 H new ATOM 0 HD21 LEU A 25 2.337 21.341 -20.215 1.00 2.04 H new ATOM 0 HD22 LEU A 25 0.658 21.210 -19.641 1.00 2.04 H new ATOM 0 HD23 LEU A 25 1.617 19.739 -19.927 1.00 2.04 H new ATOM 444 N ARG A 26 0.679 17.698 -23.818 1.00 33.22 N ATOM 445 CA ARG A 26 1.786 17.051 -24.512 1.00 34.54 C ATOM 446 C ARG A 26 1.275 15.976 -25.467 1.00 54.32 C ATOM 447 O ARG A 26 1.735 14.835 -25.436 1.00 40.52 O ATOM 448 CB ARG A 26 2.755 16.432 -23.503 1.00 64.32 C ATOM 449 CG ARG A 26 3.459 17.456 -22.628 1.00 21.34 C ATOM 450 CD ARG A 26 4.939 17.553 -22.963 1.00 61.34 C ATOM 451 NE ARG A 26 5.690 16.404 -22.465 1.00 31.43 N ATOM 452 CZ ARG A 26 6.957 16.160 -22.782 1.00 75.51 C ATOM 453 NH1 ARG A 26 7.610 16.980 -23.593 1.00 3.14 N ATOM 454 NH2 ARG A 26 7.572 15.093 -22.288 1.00 31.22 N ATOM 0 H ARG A 26 0.170 17.090 -23.176 1.00 33.22 H new ATOM 0 HA ARG A 26 2.311 17.809 -25.093 1.00 34.54 H new ATOM 0 HB2 ARG A 26 2.208 15.737 -22.866 1.00 64.32 H new ATOM 0 HB3 ARG A 26 3.504 15.850 -24.041 1.00 64.32 H new ATOM 0 HG2 ARG A 26 2.991 18.431 -22.759 1.00 21.34 H new ATOM 0 HG3 ARG A 26 3.339 17.184 -21.579 1.00 21.34 H new ATOM 0 HD2 ARG A 26 5.062 17.625 -24.044 1.00 61.34 H new ATOM 0 HD3 ARG A 26 5.349 18.467 -22.534 1.00 61.34 H new ATOM 0 HE ARG A 26 5.216 15.753 -21.839 1.00 31.43 H new ATOM 0 HH11 ARG A 26 7.140 17.801 -23.975 1.00 3.14 H new ATOM 0 HH12 ARG A 26 8.583 16.791 -23.835 1.00 3.14 H new ATOM 0 HH21 ARG A 26 7.072 14.459 -21.664 1.00 31.22 H new ATOM 0 HH22 ARG A 26 8.545 14.906 -22.532 1.00 31.22 H new ATOM 468 N GLN A 27 0.321 16.350 -26.314 1.00 34.02 N ATOM 469 CA GLN A 27 -0.253 15.418 -27.277 1.00 34.20 C ATOM 470 C GLN A 27 0.434 15.544 -28.632 1.00 63.55 C ATOM 471 O GLN A 27 -0.160 15.254 -29.671 1.00 74.02 O ATOM 472 CB GLN A 27 -1.755 15.668 -27.428 1.00 42.14 C ATOM 473 CG GLN A 27 -2.086 16.919 -28.226 1.00 3.21 C ATOM 474 CD GLN A 27 -3.493 17.420 -27.968 1.00 52.15 C ATOM 475 OE1 GLN A 27 -3.712 18.615 -27.769 1.00 54.31 O ATOM 476 NE2 GLN A 27 -4.457 16.507 -27.972 1.00 22.54 N ATOM 0 H GLN A 27 -0.070 17.291 -26.353 1.00 34.02 H new ATOM 0 HA GLN A 27 -0.096 14.406 -26.903 1.00 34.20 H new ATOM 0 HB2 GLN A 27 -2.211 14.806 -27.914 1.00 42.14 H new ATOM 0 HB3 GLN A 27 -2.203 15.750 -26.438 1.00 42.14 H new ATOM 0 HG2 GLN A 27 -1.373 17.704 -27.975 1.00 3.21 H new ATOM 0 HG3 GLN A 27 -1.968 16.709 -29.289 1.00 3.21 H new ATOM 0 HE21 GLN A 27 -4.231 15.527 -28.141 1.00 22.54 H new ATOM 0 HE22 GLN A 27 -5.424 16.786 -27.806 1.00 22.54 H new ATOM 485 N HIS A 28 1.691 15.978 -28.615 1.00 74.42 N ATOM 486 CA HIS A 28 2.460 16.142 -29.844 1.00 32.53 C ATOM 487 C HIS A 28 2.418 14.869 -30.685 1.00 11.23 C ATOM 488 O HIS A 28 2.034 13.805 -30.200 1.00 11.54 O ATOM 489 CB HIS A 28 3.909 16.504 -29.518 1.00 40.34 C ATOM 490 CG HIS A 28 4.640 17.135 -30.664 1.00 21.35 C ATOM 491 ND1 HIS A 28 4.316 18.375 -31.172 1.00 24.02 N ATOM 492 CD2 HIS A 28 5.686 16.690 -31.399 1.00 32.42 C ATOM 493 CE1 HIS A 28 5.130 18.665 -32.171 1.00 62.22 C ATOM 494 NE2 HIS A 28 5.971 17.659 -32.329 1.00 61.41 N ATOM 0 H HIS A 28 2.198 16.222 -27.764 1.00 74.42 H new ATOM 0 HA HIS A 28 2.011 16.952 -30.420 1.00 32.53 H new ATOM 0 HB2 HIS A 28 3.922 17.187 -28.669 1.00 40.34 H new ATOM 0 HB3 HIS A 28 4.440 15.603 -29.211 1.00 40.34 H new ATOM 0 HD2 HIS A 28 6.200 15.748 -31.277 1.00 32.42 H new ATOM 0 HE1 HIS A 28 5.111 19.571 -32.759 1.00 62.22 H new ATOM 0 HE2 HIS A 28 6.712 17.610 -33.028 1.00 61.41 H new ATOM 502 N ALA A 29 2.815 14.987 -31.948 1.00 12.24 N ATOM 503 CA ALA A 29 2.824 13.847 -32.855 1.00 73.42 C ATOM 504 C ALA A 29 4.152 13.746 -33.597 1.00 61.12 C ATOM 505 O ALA A 29 4.280 14.215 -34.728 1.00 41.41 O ATOM 506 CB ALA A 29 1.671 13.950 -33.843 1.00 64.45 C ATOM 0 H ALA A 29 3.135 15.861 -32.366 1.00 12.24 H new ATOM 0 HA ALA A 29 2.700 12.941 -32.262 1.00 73.42 H new ATOM 0 HB1 ALA A 29 1.690 13.092 -34.515 1.00 64.45 H new ATOM 0 HB2 ALA A 29 0.726 13.965 -33.299 1.00 64.45 H new ATOM 0 HB3 ALA A 29 1.770 14.867 -34.423 1.00 64.45 H new ATOM 512 N PHE A 30 5.139 13.131 -32.953 1.00 51.25 N ATOM 513 CA PHE A 30 6.459 12.970 -33.552 1.00 52.52 C ATOM 514 C PHE A 30 6.354 12.344 -34.939 1.00 61.35 C ATOM 515 O PHE A 30 6.935 12.844 -35.902 1.00 73.42 O ATOM 516 CB PHE A 30 7.347 12.106 -32.655 1.00 61.23 C ATOM 517 CG PHE A 30 8.813 12.248 -32.948 1.00 25.11 C ATOM 518 CD1 PHE A 30 9.424 13.491 -32.907 1.00 63.12 C ATOM 519 CD2 PHE A 30 9.581 11.139 -33.264 1.00 71.54 C ATOM 520 CE1 PHE A 30 10.774 13.625 -33.176 1.00 15.24 C ATOM 521 CE2 PHE A 30 10.931 11.267 -33.533 1.00 75.42 C ATOM 522 CZ PHE A 30 11.527 12.512 -33.490 1.00 63.50 C ATOM 0 H PHE A 30 5.050 12.736 -32.017 1.00 51.25 H new ATOM 0 HA PHE A 30 6.908 13.958 -33.652 1.00 52.52 H new ATOM 0 HB2 PHE A 30 7.165 12.371 -31.614 1.00 61.23 H new ATOM 0 HB3 PHE A 30 7.061 11.061 -32.772 1.00 61.23 H new ATOM 0 HD1 PHE A 30 8.839 14.365 -32.662 1.00 63.12 H new ATOM 0 HD2 PHE A 30 9.120 10.163 -33.301 1.00 71.54 H new ATOM 0 HE1 PHE A 30 11.238 14.599 -33.140 1.00 15.24 H new ATOM 0 HE2 PHE A 30 11.519 10.394 -33.776 1.00 75.42 H new ATOM 0 HZ PHE A 30 12.581 12.614 -33.702 1.00 63.50 H new TER 532 PHE A 30