USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 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= -0.0311 X(o=-0.031,f=-0.25) 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= -0.131 K(o=-0.13,f=-0.81) USER MOD Single : A 28 HIS : no HD1:sc= -0.0243 X(o=-0.024,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.028 2.021 -4.722 1.00 2.14 N ATOM 2 CA GLY A 1 -6.370 2.645 -5.855 1.00 30.11 C ATOM 3 C GLY A 1 -6.443 4.158 -5.807 1.00 1.24 C ATOM 4 O GLY A 1 -5.417 4.837 -5.858 1.00 50.41 O ATOM 0 H1 GLY A 1 -6.950 0.987 -4.802 1.00 2.14 H new ATOM 0 H2 GLY A 1 -6.574 2.336 -3.841 1.00 2.14 H new ATOM 0 H3 GLY A 1 -8.032 2.293 -4.711 1.00 2.14 H new ATOM 0 HA2 GLY A 1 -5.325 2.335 -5.880 1.00 30.11 H new ATOM 0 HA3 GLY A 1 -6.829 2.291 -6.778 1.00 30.11 H new ATOM 8 N ILE A 2 -7.658 4.688 -5.709 1.00 64.32 N ATOM 9 CA ILE A 2 -7.860 6.130 -5.655 1.00 5.22 C ATOM 10 C ILE A 2 -7.760 6.646 -4.223 1.00 61.41 C ATOM 11 O ILE A 2 -7.917 5.886 -3.267 1.00 0.31 O ATOM 12 CB ILE A 2 -9.228 6.530 -6.238 1.00 62.51 C ATOM 13 CG1 ILE A 2 -9.516 5.732 -7.512 1.00 42.40 C ATOM 14 CG2 ILE A 2 -9.267 8.024 -6.522 1.00 30.35 C ATOM 15 CD1 ILE A 2 -8.477 5.927 -8.594 1.00 70.22 C ATOM 0 H ILE A 2 -8.517 4.140 -5.665 1.00 64.32 H new ATOM 0 HA ILE A 2 -7.072 6.581 -6.258 1.00 5.22 H new ATOM 0 HB ILE A 2 -10.001 6.300 -5.504 1.00 62.51 H new ATOM 0 HG12 ILE A 2 -9.575 4.673 -7.262 1.00 42.40 H new ATOM 0 HG13 ILE A 2 -10.492 6.022 -7.900 1.00 42.40 H new ATOM 0 HG21 ILE A 2 -10.240 8.291 -6.934 1.00 30.35 H new ATOM 0 HG22 ILE A 2 -9.101 8.575 -5.596 1.00 30.35 H new ATOM 0 HG23 ILE A 2 -8.487 8.278 -7.240 1.00 30.35 H new ATOM 0 HD11 ILE A 2 -8.745 5.332 -9.467 1.00 70.22 H new ATOM 0 HD12 ILE A 2 -8.434 6.980 -8.872 1.00 70.22 H new ATOM 0 HD13 ILE A 2 -7.502 5.609 -8.224 1.00 70.22 H new ATOM 27 N ARG A 3 -7.499 7.941 -4.083 1.00 55.43 N ATOM 28 CA ARG A 3 -7.380 8.559 -2.768 1.00 64.01 C ATOM 29 C ARG A 3 -7.308 10.079 -2.886 1.00 33.34 C ATOM 30 O ARG A 3 -6.289 10.633 -3.298 1.00 51.11 O ATOM 31 CB ARG A 3 -6.138 8.034 -2.046 1.00 25.22 C ATOM 32 CG ARG A 3 -6.110 8.364 -0.563 1.00 11.54 C ATOM 33 CD ARG A 3 -6.684 7.230 0.272 1.00 53.13 C ATOM 34 NE ARG A 3 -5.701 6.179 0.517 1.00 63.32 N ATOM 35 CZ ARG A 3 -5.952 5.091 1.237 1.00 4.21 C ATOM 36 NH1 ARG A 3 -7.148 4.913 1.780 1.00 60.21 N ATOM 37 NH2 ARG A 3 -5.005 4.179 1.415 1.00 24.12 N ATOM 0 H ARG A 3 -7.366 8.583 -4.864 1.00 55.43 H new ATOM 0 HA ARG A 3 -8.266 8.298 -2.190 1.00 64.01 H new ATOM 0 HB2 ARG A 3 -6.086 6.952 -2.170 1.00 25.22 H new ATOM 0 HB3 ARG A 3 -5.249 8.452 -2.519 1.00 25.22 H new ATOM 0 HG2 ARG A 3 -5.084 8.562 -0.253 1.00 11.54 H new ATOM 0 HG3 ARG A 3 -6.680 9.275 -0.381 1.00 11.54 H new ATOM 0 HD2 ARG A 3 -7.038 7.624 1.225 1.00 53.13 H new ATOM 0 HD3 ARG A 3 -7.549 6.806 -0.238 1.00 53.13 H new ATOM 0 HE ARG A 3 -4.770 6.286 0.113 1.00 63.32 H new ATOM 0 HH11 ARG A 3 -7.878 5.612 1.646 1.00 60.21 H new ATOM 0 HH12 ARG A 3 -7.338 4.077 2.332 1.00 60.21 H new ATOM 0 HH21 ARG A 3 -4.083 4.313 0.999 1.00 24.12 H new ATOM 0 HH22 ARG A 3 -5.199 3.344 1.968 1.00 24.12 H new ATOM 51 N CYS A 4 -8.397 10.747 -2.521 1.00 34.11 N ATOM 52 CA CYS A 4 -8.460 12.202 -2.586 1.00 31.11 C ATOM 53 C CYS A 4 -7.896 12.828 -1.314 1.00 13.05 C ATOM 54 O CYS A 4 -7.790 12.184 -0.270 1.00 3.14 O ATOM 55 CB CYS A 4 -9.904 12.662 -2.797 1.00 42.24 C ATOM 56 SG CYS A 4 -10.389 12.809 -4.547 1.00 64.33 S ATOM 0 H CYS A 4 -9.249 10.303 -2.177 1.00 34.11 H new ATOM 0 HA CYS A 4 -7.854 12.530 -3.431 1.00 31.11 H new ATOM 0 HB2 CYS A 4 -10.574 11.958 -2.303 1.00 42.24 H new ATOM 0 HB3 CYS A 4 -10.041 13.628 -2.311 1.00 42.24 H new ATOM 61 N PRO A 5 -7.527 14.114 -1.401 1.00 5.42 N ATOM 62 CA PRO A 5 -6.968 14.856 -0.266 1.00 54.34 C ATOM 63 C PRO A 5 -8.007 15.127 0.817 1.00 61.41 C ATOM 64 O PRO A 5 -8.536 16.233 0.922 1.00 12.20 O ATOM 65 CB PRO A 5 -6.500 16.170 -0.898 1.00 22.23 C ATOM 66 CG PRO A 5 -7.352 16.333 -2.108 1.00 54.54 C ATOM 67 CD PRO A 5 -7.625 14.944 -2.614 1.00 34.34 C ATOM 0 HA PRO A 5 -6.174 14.300 0.234 1.00 54.34 H new ATOM 0 HB2 PRO A 5 -6.625 17.006 -0.210 1.00 22.23 H new ATOM 0 HB3 PRO A 5 -5.443 16.128 -1.161 1.00 22.23 H new ATOM 0 HG2 PRO A 5 -8.281 16.849 -1.864 1.00 54.54 H new ATOM 0 HG3 PRO A 5 -6.844 16.931 -2.865 1.00 54.54 H new ATOM 0 HD2 PRO A 5 -8.611 14.870 -3.073 1.00 34.34 H new ATOM 0 HD3 PRO A 5 -6.899 14.641 -3.368 1.00 34.34 H new ATOM 75 N LYS A 6 -8.294 14.109 1.621 1.00 14.15 N ATOM 76 CA LYS A 6 -9.269 14.236 2.699 1.00 45.41 C ATOM 77 C LYS A 6 -10.586 14.802 2.177 1.00 22.33 C ATOM 78 O LYS A 6 -10.973 15.918 2.522 1.00 42.20 O ATOM 79 CB LYS A 6 -8.719 15.136 3.808 1.00 45.53 C ATOM 80 CG LYS A 6 -7.391 14.662 4.374 1.00 53.11 C ATOM 81 CD LYS A 6 -7.582 13.527 5.366 1.00 71.12 C ATOM 82 CE LYS A 6 -6.441 13.466 6.370 1.00 52.52 C ATOM 83 NZ LYS A 6 -6.938 13.458 7.774 1.00 43.33 N ATOM 0 H LYS A 6 -7.865 13.186 1.547 1.00 14.15 H new ATOM 0 HA LYS A 6 -9.456 13.242 3.105 1.00 45.41 H new ATOM 0 HB2 LYS A 6 -8.598 16.147 3.418 1.00 45.53 H new ATOM 0 HB3 LYS A 6 -9.449 15.191 4.615 1.00 45.53 H new ATOM 0 HG2 LYS A 6 -6.745 14.331 3.561 1.00 53.11 H new ATOM 0 HG3 LYS A 6 -6.885 15.494 4.864 1.00 53.11 H new ATOM 0 HD2 LYS A 6 -8.526 13.659 5.894 1.00 71.12 H new ATOM 0 HD3 LYS A 6 -7.647 12.580 4.829 1.00 71.12 H new ATOM 0 HE2 LYS A 6 -5.846 12.570 6.190 1.00 52.52 H new ATOM 0 HE3 LYS A 6 -5.782 14.321 6.223 1.00 52.52 H new ATOM 0 HZ1 LYS A 6 -6.130 13.416 8.428 1.00 43.33 H new ATOM 0 HZ2 LYS A 6 -7.484 14.325 7.954 1.00 43.33 H new ATOM 0 HZ3 LYS A 6 -7.547 12.628 7.922 1.00 43.33 H new ATOM 97 N SER A 7 -11.271 14.023 1.346 1.00 22.00 N ATOM 98 CA SER A 7 -12.544 14.447 0.775 1.00 1.44 C ATOM 99 C SER A 7 -13.109 13.374 -0.150 1.00 12.11 C ATOM 100 O SER A 7 -12.500 13.029 -1.163 1.00 14.13 O ATOM 101 CB SER A 7 -12.371 15.759 0.007 1.00 3.25 C ATOM 102 OG SER A 7 -11.155 15.767 -0.721 1.00 0.23 O ATOM 0 H SER A 7 -10.966 13.095 1.053 1.00 22.00 H new ATOM 0 HA SER A 7 -13.247 14.603 1.593 1.00 1.44 H new ATOM 0 HB2 SER A 7 -13.209 15.897 -0.677 1.00 3.25 H new ATOM 0 HB3 SER A 7 -12.387 16.597 0.704 1.00 3.25 H new ATOM 0 HG SER A 7 -11.069 16.615 -1.204 1.00 0.23 H new ATOM 108 N TRP A 8 -14.277 12.851 0.206 1.00 64.31 N ATOM 109 CA TRP A 8 -14.925 11.816 -0.592 1.00 12.11 C ATOM 110 C TRP A 8 -15.705 12.430 -1.749 1.00 53.21 C ATOM 111 O TRP A 8 -16.932 12.334 -1.805 1.00 4.44 O ATOM 112 CB TRP A 8 -15.860 10.980 0.283 1.00 73.20 C ATOM 113 CG TRP A 8 -15.147 9.928 1.078 1.00 75.11 C ATOM 114 CD1 TRP A 8 -13.859 9.974 1.529 1.00 71.14 C ATOM 115 CD2 TRP A 8 -15.683 8.674 1.514 1.00 64.42 C ATOM 116 NE1 TRP A 8 -13.561 8.824 2.219 1.00 71.45 N ATOM 117 CE2 TRP A 8 -14.663 8.010 2.224 1.00 12.25 C ATOM 118 CE3 TRP A 8 -16.924 8.047 1.375 1.00 40.21 C ATOM 119 CZ2 TRP A 8 -14.849 6.752 2.792 1.00 51.33 C ATOM 120 CZ3 TRP A 8 -17.107 6.799 1.938 1.00 22.42 C ATOM 121 CH2 TRP A 8 -16.074 6.162 2.640 1.00 15.22 C ATOM 0 H TRP A 8 -14.794 13.126 1.041 1.00 64.31 H new ATOM 0 HA TRP A 8 -14.150 11.170 -1.004 1.00 12.11 H new ATOM 0 HB2 TRP A 8 -16.395 11.641 0.965 1.00 73.20 H new ATOM 0 HB3 TRP A 8 -16.608 10.502 -0.350 1.00 73.20 H new ATOM 0 HD1 TRP A 8 -13.175 10.794 1.367 1.00 71.14 H new ATOM 0 HE1 TRP A 8 -12.665 8.611 2.657 1.00 71.45 H new ATOM 0 HE3 TRP A 8 -17.726 8.530 0.837 1.00 40.21 H new ATOM 0 HZ2 TRP A 8 -14.055 6.260 3.333 1.00 51.33 H new ATOM 0 HZ3 TRP A 8 -18.062 6.305 1.836 1.00 22.42 H new ATOM 0 HH2 TRP A 8 -16.249 5.186 3.069 1.00 15.22 H new ATOM 132 N LYS A 9 -14.988 13.061 -2.672 1.00 65.02 N ATOM 133 CA LYS A 9 -15.612 13.690 -3.830 1.00 30.10 C ATOM 134 C LYS A 9 -14.971 13.203 -5.126 1.00 33.44 C ATOM 135 O LYS A 9 -15.556 12.403 -5.857 1.00 53.32 O ATOM 136 CB LYS A 9 -15.497 15.213 -3.733 1.00 22.20 C ATOM 137 CG LYS A 9 -16.302 15.812 -2.593 1.00 52.43 C ATOM 138 CD LYS A 9 -16.378 17.326 -2.700 1.00 41.20 C ATOM 139 CE LYS A 9 -15.794 18.002 -1.468 1.00 74.45 C ATOM 140 NZ LYS A 9 -16.833 18.261 -0.434 1.00 12.24 N ATOM 0 H LYS A 9 -13.972 13.151 -2.641 1.00 65.02 H new ATOM 0 HA LYS A 9 -16.666 13.411 -3.839 1.00 30.10 H new ATOM 0 HB2 LYS A 9 -14.448 15.483 -3.607 1.00 22.20 H new ATOM 0 HB3 LYS A 9 -15.829 15.655 -4.673 1.00 22.20 H new ATOM 0 HG2 LYS A 9 -17.309 15.395 -2.599 1.00 52.43 H new ATOM 0 HG3 LYS A 9 -15.848 15.536 -1.641 1.00 52.43 H new ATOM 0 HD2 LYS A 9 -15.839 17.657 -3.588 1.00 41.20 H new ATOM 0 HD3 LYS A 9 -17.417 17.631 -2.826 1.00 41.20 H new ATOM 0 HE2 LYS A 9 -15.010 17.373 -1.046 1.00 74.45 H new ATOM 0 HE3 LYS A 9 -15.327 18.943 -1.757 1.00 74.45 H new ATOM 0 HZ1 LYS A 9 -16.396 18.722 0.389 1.00 12.24 H new ATOM 0 HZ2 LYS A 9 -17.568 18.882 -0.829 1.00 12.24 H new ATOM 0 HZ3 LYS A 9 -17.262 17.360 -0.139 1.00 12.24 H new ATOM 154 N CYS A 10 -13.766 13.688 -5.403 1.00 63.40 N ATOM 155 CA CYS A 10 -13.044 13.301 -6.610 1.00 14.14 C ATOM 156 C CYS A 10 -13.916 13.490 -7.848 1.00 64.11 C ATOM 157 O CYS A 10 -14.261 12.526 -8.531 1.00 73.50 O ATOM 158 CB CYS A 10 -12.588 11.844 -6.511 1.00 44.22 C ATOM 159 SG CYS A 10 -11.777 11.424 -4.935 1.00 35.14 S ATOM 0 H CYS A 10 -13.268 14.350 -4.808 1.00 63.40 H new ATOM 0 HA CYS A 10 -12.168 13.943 -6.702 1.00 14.14 H new ATOM 0 HB2 CYS A 10 -13.452 11.194 -6.647 1.00 44.22 H new ATOM 0 HB3 CYS A 10 -11.899 11.634 -7.329 1.00 44.22 H new ATOM 164 N LYS A 11 -14.267 14.739 -8.132 1.00 52.34 N ATOM 165 CA LYS A 11 -15.096 15.057 -9.289 1.00 14.12 C ATOM 166 C LYS A 11 -14.526 14.429 -10.556 1.00 42.35 C ATOM 167 O LYS A 11 -13.408 14.741 -10.966 1.00 11.31 O ATOM 168 CB LYS A 11 -15.206 16.574 -9.463 1.00 24.43 C ATOM 169 CG LYS A 11 -16.594 17.120 -9.179 1.00 31.02 C ATOM 170 CD LYS A 11 -16.613 18.639 -9.210 1.00 42.01 C ATOM 171 CE LYS A 11 -16.884 19.164 -10.611 1.00 54.45 C ATOM 172 NZ LYS A 11 -15.910 20.219 -11.007 1.00 72.20 N ATOM 0 H LYS A 11 -13.990 15.549 -7.577 1.00 52.34 H new ATOM 0 HA LYS A 11 -16.090 14.645 -9.116 1.00 14.12 H new ATOM 0 HB2 LYS A 11 -14.491 17.060 -8.799 1.00 24.43 H new ATOM 0 HB3 LYS A 11 -14.924 16.836 -10.483 1.00 24.43 H new ATOM 0 HG2 LYS A 11 -17.297 16.731 -9.916 1.00 31.02 H new ATOM 0 HG3 LYS A 11 -16.931 16.771 -8.203 1.00 31.02 H new ATOM 0 HD2 LYS A 11 -17.378 19.008 -8.527 1.00 42.01 H new ATOM 0 HD3 LYS A 11 -15.657 19.023 -8.855 1.00 42.01 H new ATOM 0 HE2 LYS A 11 -16.836 18.340 -11.323 1.00 54.45 H new ATOM 0 HE3 LYS A 11 -17.895 19.568 -10.658 1.00 54.45 H new ATOM 0 HZ1 LYS A 11 -16.129 20.551 -11.968 1.00 72.20 H new ATOM 0 HZ2 LYS A 11 -15.973 21.017 -10.343 1.00 72.20 H new ATOM 0 HZ3 LYS A 11 -14.947 19.827 -10.987 1.00 72.20 H new ATOM 186 N ALA A 12 -15.302 13.544 -11.174 1.00 4.31 N ATOM 187 CA ALA A 12 -14.874 12.876 -12.397 1.00 35.12 C ATOM 188 C ALA A 12 -14.400 13.885 -13.437 1.00 20.10 C ATOM 189 O ALA A 12 -13.412 13.654 -14.135 1.00 12.32 O ATOM 190 CB ALA A 12 -16.007 12.029 -12.958 1.00 62.14 C ATOM 0 H ALA A 12 -16.230 13.273 -10.848 1.00 4.31 H new ATOM 0 HA ALA A 12 -14.034 12.225 -12.152 1.00 35.12 H new ATOM 0 HB1 ALA A 12 -15.675 11.535 -13.871 1.00 62.14 H new ATOM 0 HB2 ALA A 12 -16.297 11.277 -12.224 1.00 62.14 H new ATOM 0 HB3 ALA A 12 -16.862 12.667 -13.181 1.00 62.14 H new ATOM 196 N PHE A 13 -15.110 15.004 -13.536 1.00 72.33 N ATOM 197 CA PHE A 13 -14.762 16.048 -14.493 1.00 73.31 C ATOM 198 C PHE A 13 -13.359 16.584 -14.227 1.00 24.32 C ATOM 199 O PHE A 13 -12.447 16.398 -15.033 1.00 40.02 O ATOM 200 CB PHE A 13 -15.778 17.190 -14.425 1.00 40.15 C ATOM 201 CG PHE A 13 -15.790 18.055 -15.653 1.00 44.32 C ATOM 202 CD1 PHE A 13 -16.008 17.502 -16.905 1.00 14.24 C ATOM 203 CD2 PHE A 13 -15.582 19.422 -15.556 1.00 33.22 C ATOM 204 CE1 PHE A 13 -16.019 18.296 -18.036 1.00 3.12 C ATOM 205 CE2 PHE A 13 -15.592 20.221 -16.684 1.00 21.14 C ATOM 206 CZ PHE A 13 -15.812 19.657 -17.925 1.00 45.21 C ATOM 0 H PHE A 13 -15.930 15.211 -12.965 1.00 72.33 H new ATOM 0 HA PHE A 13 -14.782 15.612 -15.492 1.00 73.31 H new ATOM 0 HB2 PHE A 13 -16.773 16.772 -14.275 1.00 40.15 H new ATOM 0 HB3 PHE A 13 -15.558 17.810 -13.556 1.00 40.15 H new ATOM 0 HD1 PHE A 13 -16.171 16.438 -16.998 1.00 14.24 H new ATOM 0 HD2 PHE A 13 -15.410 19.868 -14.588 1.00 33.22 H new ATOM 0 HE1 PHE A 13 -16.189 17.853 -19.006 1.00 3.12 H new ATOM 0 HE2 PHE A 13 -15.428 21.285 -16.595 1.00 21.14 H new ATOM 0 HZ PHE A 13 -15.822 20.279 -18.808 1.00 45.21 H new ATOM 216 N LYS A 14 -13.192 17.251 -13.090 1.00 35.43 N ATOM 217 CA LYS A 14 -11.901 17.814 -12.714 1.00 51.13 C ATOM 218 C LYS A 14 -10.811 16.748 -12.751 1.00 21.13 C ATOM 219 O LYS A 14 -9.666 17.031 -13.103 1.00 73.42 O ATOM 220 CB LYS A 14 -11.978 18.432 -11.316 1.00 52.24 C ATOM 221 CG LYS A 14 -10.737 19.217 -10.929 1.00 50.53 C ATOM 222 CD LYS A 14 -10.376 19.006 -9.469 1.00 32.44 C ATOM 223 CE LYS A 14 -9.005 18.363 -9.321 1.00 14.34 C ATOM 224 NZ LYS A 14 -8.916 17.523 -8.094 1.00 41.42 N ATOM 0 H LYS A 14 -13.936 17.415 -12.412 1.00 35.43 H new ATOM 0 HA LYS A 14 -11.648 18.592 -13.435 1.00 51.13 H new ATOM 0 HB2 LYS A 14 -12.845 19.091 -11.267 1.00 52.24 H new ATOM 0 HB3 LYS A 14 -12.139 17.639 -10.586 1.00 52.24 H new ATOM 0 HG2 LYS A 14 -9.901 18.912 -11.559 1.00 50.53 H new ATOM 0 HG3 LYS A 14 -10.905 20.278 -11.114 1.00 50.53 H new ATOM 0 HD2 LYS A 14 -10.388 19.963 -8.948 1.00 32.44 H new ATOM 0 HD3 LYS A 14 -11.128 18.375 -8.995 1.00 32.44 H new ATOM 0 HE2 LYS A 14 -8.795 17.750 -10.197 1.00 14.34 H new ATOM 0 HE3 LYS A 14 -8.241 19.140 -9.285 1.00 14.34 H new ATOM 0 HZ1 LYS A 14 -7.967 17.103 -8.029 1.00 41.42 H new ATOM 0 HZ2 LYS A 14 -9.091 18.113 -7.256 1.00 41.42 H new ATOM 0 HZ3 LYS A 14 -9.628 16.766 -8.139 1.00 41.42 H new ATOM 238 N GLN A 15 -11.175 15.523 -12.386 1.00 31.13 N ATOM 239 CA GLN A 15 -10.227 14.415 -12.378 1.00 11.10 C ATOM 240 C GLN A 15 -9.665 14.170 -13.774 1.00 71.34 C ATOM 241 O GLN A 15 -8.463 13.964 -13.943 1.00 32.41 O ATOM 242 CB GLN A 15 -10.899 13.144 -11.855 1.00 55.44 C ATOM 243 CG GLN A 15 -11.078 13.127 -10.346 1.00 3.11 C ATOM 244 CD GLN A 15 -10.172 12.122 -9.663 1.00 22.33 C ATOM 245 OE1 GLN A 15 -10.075 10.969 -10.084 1.00 73.23 O ATOM 246 NE2 GLN A 15 -9.501 12.554 -8.601 1.00 53.02 N ATOM 0 H GLN A 15 -12.119 15.273 -12.092 1.00 31.13 H new ATOM 0 HA GLN A 15 -9.403 14.680 -11.716 1.00 11.10 H new ATOM 0 HB2 GLN A 15 -11.875 13.037 -12.329 1.00 55.44 H new ATOM 0 HB3 GLN A 15 -10.304 12.280 -12.152 1.00 55.44 H new ATOM 0 HG2 GLN A 15 -10.876 14.122 -9.949 1.00 3.11 H new ATOM 0 HG3 GLN A 15 -12.116 12.894 -10.110 1.00 3.11 H new ATOM 0 HE21 GLN A 15 -9.611 13.518 -8.286 1.00 53.02 H new ATOM 0 HE22 GLN A 15 -8.876 11.922 -8.101 1.00 53.02 H new ATOM 255 N ARG A 16 -10.542 14.193 -14.772 1.00 54.04 N ATOM 256 CA ARG A 16 -10.134 13.971 -16.154 1.00 43.52 C ATOM 257 C ARG A 16 -9.443 15.208 -16.722 1.00 24.13 C ATOM 258 O ARG A 16 -8.393 15.109 -17.358 1.00 32.44 O ATOM 259 CB ARG A 16 -11.346 13.611 -17.015 1.00 43.14 C ATOM 260 CG ARG A 16 -11.046 13.577 -18.505 1.00 42.21 C ATOM 261 CD ARG A 16 -11.333 14.919 -19.162 1.00 24.53 C ATOM 262 NE ARG A 16 -11.602 14.782 -20.591 1.00 31.04 N ATOM 263 CZ ARG A 16 -12.700 14.218 -21.081 1.00 31.53 C ATOM 264 NH1 ARG A 16 -13.626 13.740 -20.261 1.00 74.02 N ATOM 265 NH2 ARG A 16 -12.873 14.130 -22.393 1.00 54.34 N ATOM 0 H ARG A 16 -11.540 14.363 -14.649 1.00 54.04 H new ATOM 0 HA ARG A 16 -9.427 13.141 -16.169 1.00 43.52 H new ATOM 0 HB2 ARG A 16 -11.723 12.636 -16.707 1.00 43.14 H new ATOM 0 HB3 ARG A 16 -12.141 14.334 -16.829 1.00 43.14 H new ATOM 0 HG2 ARG A 16 -10.001 13.311 -18.661 1.00 42.21 H new ATOM 0 HG3 ARG A 16 -11.647 12.802 -18.981 1.00 42.21 H new ATOM 0 HD2 ARG A 16 -12.189 15.385 -18.675 1.00 24.53 H new ATOM 0 HD3 ARG A 16 -10.482 15.584 -19.015 1.00 24.53 H new ATOM 0 HE ARG A 16 -10.909 15.139 -21.249 1.00 31.04 H new ATOM 0 HH11 ARG A 16 -13.496 13.805 -19.251 1.00 74.02 H new ATOM 0 HH12 ARG A 16 -14.468 13.307 -20.640 1.00 74.02 H new ATOM 0 HH21 ARG A 16 -12.162 14.496 -23.027 1.00 54.34 H new ATOM 0 HH22 ARG A 16 -13.717 13.697 -22.768 1.00 54.34 H new ATOM 279 N VAL A 17 -10.039 16.373 -16.488 1.00 21.34 N ATOM 280 CA VAL A 17 -9.481 17.629 -16.975 1.00 30.44 C ATOM 281 C VAL A 17 -8.017 17.772 -16.573 1.00 53.01 C ATOM 282 O VAL A 17 -7.190 18.238 -17.357 1.00 63.05 O ATOM 283 CB VAL A 17 -10.270 18.838 -16.439 1.00 2.22 C ATOM 284 CG1 VAL A 17 -9.756 20.128 -17.059 1.00 44.42 C ATOM 285 CG2 VAL A 17 -11.757 18.664 -16.706 1.00 13.42 C ATOM 0 H VAL A 17 -10.908 16.473 -15.964 1.00 21.34 H new ATOM 0 HA VAL A 17 -9.556 17.609 -18.062 1.00 30.44 H new ATOM 0 HB VAL A 17 -10.122 18.897 -15.361 1.00 2.22 H new ATOM 0 HG11 VAL A 17 -10.325 20.971 -16.668 1.00 44.42 H new ATOM 0 HG12 VAL A 17 -8.702 20.256 -16.812 1.00 44.42 H new ATOM 0 HG13 VAL A 17 -9.872 20.083 -18.142 1.00 44.42 H new ATOM 0 HG21 VAL A 17 -12.299 19.527 -16.321 1.00 13.42 H new ATOM 0 HG22 VAL A 17 -11.926 18.579 -17.779 1.00 13.42 H new ATOM 0 HG23 VAL A 17 -12.113 17.761 -16.210 1.00 13.42 H new ATOM 295 N LEU A 18 -7.704 17.368 -15.347 1.00 3.40 N ATOM 296 CA LEU A 18 -6.338 17.451 -14.840 1.00 73.01 C ATOM 297 C LEU A 18 -5.359 16.785 -15.802 1.00 12.41 C ATOM 298 O LEU A 18 -4.275 17.308 -16.062 1.00 31.11 O ATOM 299 CB LEU A 18 -6.244 16.793 -13.462 1.00 52.23 C ATOM 300 CG LEU A 18 -4.861 16.794 -12.811 1.00 64.12 C ATOM 301 CD1 LEU A 18 -4.804 17.808 -11.679 1.00 30.51 C ATOM 302 CD2 LEU A 18 -4.510 15.403 -12.303 1.00 2.23 C ATOM 0 H LEU A 18 -8.377 16.980 -14.686 1.00 3.40 H new ATOM 0 HA LEU A 18 -6.072 18.504 -14.752 1.00 73.01 H new ATOM 0 HB2 LEU A 18 -6.939 17.299 -12.792 1.00 52.23 H new ATOM 0 HB3 LEU A 18 -6.581 15.760 -13.551 1.00 52.23 H new ATOM 0 HG LEU A 18 -4.126 17.080 -13.564 1.00 64.12 H new ATOM 0 HD11 LEU A 18 -3.812 17.794 -11.228 1.00 30.51 H new ATOM 0 HD12 LEU A 18 -5.010 18.804 -12.072 1.00 30.51 H new ATOM 0 HD13 LEU A 18 -5.549 17.554 -10.925 1.00 30.51 H new ATOM 0 HD21 LEU A 18 -3.522 15.422 -11.843 1.00 2.23 H new ATOM 0 HD22 LEU A 18 -5.248 15.088 -11.565 1.00 2.23 H new ATOM 0 HD23 LEU A 18 -4.508 14.701 -13.137 1.00 2.23 H new ATOM 314 N LYS A 19 -5.749 15.630 -16.329 1.00 72.04 N ATOM 315 CA LYS A 19 -4.909 14.893 -17.266 1.00 4.42 C ATOM 316 C LYS A 19 -5.092 15.414 -18.688 1.00 11.34 C ATOM 317 O LYS A 19 -4.146 15.444 -19.475 1.00 0.13 O ATOM 318 CB LYS A 19 -5.237 13.400 -17.212 1.00 74.31 C ATOM 319 CG LYS A 19 -4.985 12.770 -15.853 1.00 63.23 C ATOM 320 CD LYS A 19 -3.806 11.811 -15.893 1.00 53.34 C ATOM 321 CE LYS A 19 -4.210 10.454 -16.449 1.00 52.44 C ATOM 322 NZ LYS A 19 -4.200 9.399 -15.399 1.00 2.12 N ATOM 0 H LYS A 19 -6.643 15.183 -16.123 1.00 72.04 H new ATOM 0 HA LYS A 19 -3.869 15.041 -16.975 1.00 4.42 H new ATOM 0 HB2 LYS A 19 -6.284 13.257 -17.481 1.00 74.31 H new ATOM 0 HB3 LYS A 19 -4.641 12.878 -17.961 1.00 74.31 H new ATOM 0 HG2 LYS A 19 -4.794 13.552 -15.118 1.00 63.23 H new ATOM 0 HG3 LYS A 19 -5.878 12.237 -15.527 1.00 63.23 H new ATOM 0 HD2 LYS A 19 -3.011 12.235 -16.507 1.00 53.34 H new ATOM 0 HD3 LYS A 19 -3.401 11.688 -14.888 1.00 53.34 H new ATOM 0 HE2 LYS A 19 -5.206 10.522 -16.885 1.00 52.44 H new ATOM 0 HE3 LYS A 19 -3.529 10.173 -17.252 1.00 52.44 H new ATOM 0 HZ1 LYS A 19 -4.481 8.490 -15.818 1.00 2.12 H new ATOM 0 HZ2 LYS A 19 -3.243 9.316 -15.000 1.00 2.12 H new ATOM 0 HZ3 LYS A 19 -4.869 9.654 -14.644 1.00 2.12 H new ATOM 336 N ARG A 20 -6.314 15.825 -19.009 1.00 55.03 N ATOM 337 CA ARG A 20 -6.621 16.345 -20.336 1.00 52.13 C ATOM 338 C ARG A 20 -5.661 17.469 -20.715 1.00 63.43 C ATOM 339 O ARG A 20 -5.151 17.513 -21.836 1.00 31.31 O ATOM 340 CB ARG A 20 -8.063 16.854 -20.387 1.00 71.54 C ATOM 341 CG ARG A 20 -8.426 17.525 -21.702 1.00 1.12 C ATOM 342 CD ARG A 20 -8.308 16.561 -22.871 1.00 63.54 C ATOM 343 NE ARG A 20 -8.737 17.169 -24.128 1.00 23.21 N ATOM 344 CZ ARG A 20 -8.652 16.560 -25.306 1.00 12.14 C ATOM 345 NH1 ARG A 20 -8.158 15.333 -25.387 1.00 64.42 N ATOM 346 NH2 ARG A 20 -9.063 17.179 -26.405 1.00 15.12 N ATOM 0 H ARG A 20 -7.108 15.808 -18.369 1.00 55.03 H new ATOM 0 HA ARG A 20 -6.504 15.532 -21.053 1.00 52.13 H new ATOM 0 HB2 ARG A 20 -8.741 16.018 -20.216 1.00 71.54 H new ATOM 0 HB3 ARG A 20 -8.219 17.562 -19.573 1.00 71.54 H new ATOM 0 HG2 ARG A 20 -9.445 17.908 -21.647 1.00 1.12 H new ATOM 0 HG3 ARG A 20 -7.772 18.381 -21.868 1.00 1.12 H new ATOM 0 HD2 ARG A 20 -7.274 16.228 -22.964 1.00 63.54 H new ATOM 0 HD3 ARG A 20 -8.911 15.675 -22.672 1.00 63.54 H new ATOM 0 HE ARG A 20 -9.123 18.113 -24.100 1.00 23.21 H new ATOM 0 HH11 ARG A 20 -7.842 14.854 -24.544 1.00 64.42 H new ATOM 0 HH12 ARG A 20 -8.094 14.868 -26.292 1.00 64.42 H new ATOM 0 HH21 ARG A 20 -9.445 18.123 -26.346 1.00 15.12 H new ATOM 0 HH22 ARG A 20 -8.997 16.711 -27.309 1.00 15.12 H new ATOM 360 N LEU A 21 -5.418 18.375 -19.775 1.00 33.12 N ATOM 361 CA LEU A 21 -4.519 19.499 -20.010 1.00 11.53 C ATOM 362 C LEU A 21 -3.156 19.015 -20.493 1.00 51.15 C ATOM 363 O LEU A 21 -2.497 19.680 -21.294 1.00 10.12 O ATOM 364 CB LEU A 21 -4.356 20.323 -18.731 1.00 10.10 C ATOM 365 CG LEU A 21 -3.804 21.738 -18.910 1.00 24.33 C ATOM 366 CD1 LEU A 21 -4.500 22.706 -17.966 1.00 21.21 C ATOM 367 CD2 LEU A 21 -2.299 21.756 -18.681 1.00 33.33 C ATOM 0 H LEU A 21 -5.831 18.353 -18.843 1.00 33.12 H new ATOM 0 HA LEU A 21 -4.957 20.126 -20.786 1.00 11.53 H new ATOM 0 HB2 LEU A 21 -5.327 20.393 -18.241 1.00 10.10 H new ATOM 0 HB3 LEU A 21 -3.696 19.780 -18.054 1.00 10.10 H new ATOM 0 HG LEU A 21 -4.000 22.057 -19.934 1.00 24.33 H new ATOM 0 HD11 LEU A 21 -4.094 23.708 -18.108 1.00 21.21 H new ATOM 0 HD12 LEU A 21 -5.569 22.715 -18.177 1.00 21.21 H new ATOM 0 HD13 LEU A 21 -4.336 22.391 -16.936 1.00 21.21 H new ATOM 0 HD21 LEU A 21 -1.923 22.771 -18.812 1.00 33.33 H new ATOM 0 HD22 LEU A 21 -2.081 21.417 -17.668 1.00 33.33 H new ATOM 0 HD23 LEU A 21 -1.814 21.094 -19.398 1.00 33.33 H new ATOM 379 N LEU A 22 -2.740 17.852 -20.005 1.00 2.13 N ATOM 380 CA LEU A 22 -1.456 17.276 -20.389 1.00 4.42 C ATOM 381 C LEU A 22 -1.534 16.648 -21.777 1.00 2.15 C ATOM 382 O LEU A 22 -0.775 17.009 -22.676 1.00 23.45 O ATOM 383 CB LEU A 22 -1.018 16.227 -19.365 1.00 52.13 C ATOM 384 CG LEU A 22 -0.374 16.764 -18.087 1.00 1.32 C ATOM 385 CD1 LEU A 22 -1.440 17.221 -17.103 1.00 50.43 C ATOM 386 CD2 LEU A 22 0.519 15.707 -17.455 1.00 22.33 C ATOM 0 H LEU A 22 -3.273 17.289 -19.342 1.00 2.13 H new ATOM 0 HA LEU A 22 -0.719 18.079 -20.415 1.00 4.42 H new ATOM 0 HB2 LEU A 22 -1.889 15.634 -19.087 1.00 52.13 H new ATOM 0 HB3 LEU A 22 -0.312 15.551 -19.847 1.00 52.13 H new ATOM 0 HG LEU A 22 0.243 17.624 -18.348 1.00 1.32 H new ATOM 0 HD11 LEU A 22 -0.963 17.600 -16.199 1.00 50.43 H new ATOM 0 HD12 LEU A 22 -2.039 18.011 -17.556 1.00 50.43 H new ATOM 0 HD13 LEU A 22 -2.084 16.380 -16.847 1.00 50.43 H new ATOM 0 HD21 LEU A 22 0.969 16.107 -16.546 1.00 22.33 H new ATOM 0 HD22 LEU A 22 -0.076 14.828 -17.209 1.00 22.33 H new ATOM 0 HD23 LEU A 22 1.305 15.428 -18.157 1.00 22.33 H new ATOM 398 N ALA A 23 -2.458 15.708 -21.944 1.00 13.14 N ATOM 399 CA ALA A 23 -2.639 15.033 -23.223 1.00 23.13 C ATOM 400 C ALA A 23 -2.750 16.039 -24.364 1.00 21.45 C ATOM 401 O ALA A 23 -2.209 15.823 -25.448 1.00 12.42 O ATOM 402 CB ALA A 23 -3.871 14.142 -23.180 1.00 34.01 C ATOM 0 H ALA A 23 -3.093 15.396 -21.209 1.00 13.14 H new ATOM 0 HA ALA A 23 -1.762 14.412 -23.405 1.00 23.13 H new ATOM 0 HB1 ALA A 23 -3.994 13.644 -24.142 1.00 34.01 H new ATOM 0 HB2 ALA A 23 -3.752 13.393 -22.397 1.00 34.01 H new ATOM 0 HB3 ALA A 23 -4.752 14.749 -22.971 1.00 34.01 H new ATOM 408 N MET A 24 -3.455 17.137 -24.112 1.00 21.34 N ATOM 409 CA MET A 24 -3.636 18.176 -25.119 1.00 31.24 C ATOM 410 C MET A 24 -2.386 19.042 -25.237 1.00 13.34 C ATOM 411 O MET A 24 -1.987 19.427 -26.336 1.00 51.44 O ATOM 412 CB MET A 24 -4.844 19.048 -24.771 1.00 73.40 C ATOM 413 CG MET A 24 -5.064 20.196 -25.742 1.00 13.30 C ATOM 414 SD MET A 24 -6.651 20.092 -26.593 1.00 5.20 S ATOM 415 CE MET A 24 -6.170 19.260 -28.104 1.00 41.15 C ATOM 0 H MET A 24 -3.910 17.330 -23.220 1.00 21.34 H new ATOM 0 HA MET A 24 -3.812 17.690 -26.079 1.00 31.24 H new ATOM 0 HB2 MET A 24 -5.738 18.425 -24.750 1.00 73.40 H new ATOM 0 HB3 MET A 24 -4.713 19.452 -23.767 1.00 73.40 H new ATOM 0 HG2 MET A 24 -5.008 21.140 -25.201 1.00 13.30 H new ATOM 0 HG3 MET A 24 -4.261 20.202 -26.479 1.00 13.30 H new ATOM 0 HE1 MET A 24 -7.046 19.122 -28.738 1.00 41.15 H new ATOM 0 HE2 MET A 24 -5.431 19.863 -28.632 1.00 41.15 H new ATOM 0 HE3 MET A 24 -5.740 18.288 -27.863 1.00 41.15 H new ATOM 425 N LEU A 25 -1.773 19.346 -24.098 1.00 42.01 N ATOM 426 CA LEU A 25 -0.568 20.168 -24.074 1.00 23.20 C ATOM 427 C LEU A 25 0.490 19.611 -25.021 1.00 62.03 C ATOM 428 O LEU A 25 0.982 20.317 -25.902 1.00 73.54 O ATOM 429 CB LEU A 25 -0.007 20.244 -22.653 1.00 22.42 C ATOM 430 CG LEU A 25 1.430 20.750 -22.525 1.00 24.44 C ATOM 431 CD1 LEU A 25 1.530 22.196 -22.983 1.00 10.21 C ATOM 432 CD2 LEU A 25 1.920 20.608 -21.091 1.00 31.42 C ATOM 0 H LEU A 25 -2.090 19.036 -23.180 1.00 42.01 H new ATOM 0 HA LEU A 25 -0.835 21.171 -24.407 1.00 23.20 H new ATOM 0 HB2 LEU A 25 -0.654 20.893 -22.063 1.00 22.42 H new ATOM 0 HB3 LEU A 25 -0.062 19.250 -22.208 1.00 22.42 H new ATOM 0 HG LEU A 25 2.067 20.142 -23.168 1.00 24.44 H new ATOM 0 HD11 LEU A 25 2.560 22.538 -22.885 1.00 10.21 H new ATOM 0 HD12 LEU A 25 1.221 22.270 -24.026 1.00 10.21 H new ATOM 0 HD13 LEU A 25 0.880 22.818 -22.368 1.00 10.21 H new ATOM 0 HD21 LEU A 25 2.945 20.973 -21.019 1.00 31.42 H new ATOM 0 HD22 LEU A 25 1.280 21.190 -20.428 1.00 31.42 H new ATOM 0 HD23 LEU A 25 1.887 19.559 -20.797 1.00 31.42 H new ATOM 444 N ARG A 26 0.834 18.341 -24.835 1.00 63.10 N ATOM 445 CA ARG A 26 1.833 17.689 -25.674 1.00 10.04 C ATOM 446 C ARG A 26 1.277 16.406 -26.284 1.00 34.12 C ATOM 447 O ARG A 26 0.922 16.371 -27.462 1.00 13.24 O ATOM 448 CB ARG A 26 3.089 17.376 -24.858 1.00 71.12 C ATOM 449 CG ARG A 26 4.071 18.534 -24.783 1.00 73.32 C ATOM 450 CD ARG A 26 5.497 18.043 -24.592 1.00 63.11 C ATOM 451 NE ARG A 26 5.729 17.548 -23.238 1.00 30.13 N ATOM 452 CZ ARG A 26 6.912 17.133 -22.799 1.00 43.32 C ATOM 453 NH1 ARG A 26 7.966 17.154 -23.604 1.00 12.40 N ATOM 454 NH2 ARG A 26 7.044 16.697 -21.553 1.00 73.31 N ATOM 0 H ARG A 26 0.436 17.743 -24.111 1.00 63.10 H new ATOM 0 HA ARG A 26 2.094 18.372 -26.483 1.00 10.04 H new ATOM 0 HB2 ARG A 26 2.794 17.095 -23.847 1.00 71.12 H new ATOM 0 HB3 ARG A 26 3.591 16.513 -25.296 1.00 71.12 H new ATOM 0 HG2 ARG A 26 4.008 19.126 -25.696 1.00 73.32 H new ATOM 0 HG3 ARG A 26 3.798 19.191 -23.958 1.00 73.32 H new ATOM 0 HD2 ARG A 26 5.706 17.249 -25.309 1.00 63.11 H new ATOM 0 HD3 ARG A 26 6.192 18.856 -24.805 1.00 63.11 H new ATOM 0 HE ARG A 26 4.939 17.519 -22.594 1.00 30.13 H new ATOM 0 HH11 ARG A 26 7.869 17.489 -24.562 1.00 12.40 H new ATOM 0 HH12 ARG A 26 8.873 16.835 -23.265 1.00 12.40 H new ATOM 0 HH21 ARG A 26 6.236 16.680 -20.930 1.00 73.31 H new ATOM 0 HH22 ARG A 26 7.953 16.379 -21.218 1.00 73.31 H new ATOM 468 N GLN A 27 1.205 15.354 -25.474 1.00 53.40 N ATOM 469 CA GLN A 27 0.693 14.069 -25.935 1.00 51.32 C ATOM 470 C GLN A 27 0.722 13.037 -24.813 1.00 10.34 C ATOM 471 O GLN A 27 0.955 11.852 -25.051 1.00 71.21 O ATOM 472 CB GLN A 27 1.512 13.568 -27.126 1.00 55.11 C ATOM 473 CG GLN A 27 3.014 13.665 -26.916 1.00 31.25 C ATOM 474 CD GLN A 27 3.748 12.418 -27.368 1.00 21.03 C ATOM 475 OE1 GLN A 27 3.287 11.699 -28.255 1.00 12.32 O ATOM 476 NE2 GLN A 27 4.898 12.154 -26.759 1.00 3.32 N ATOM 0 H GLN A 27 1.495 15.367 -24.496 1.00 53.40 H new ATOM 0 HA GLN A 27 -0.342 14.210 -26.248 1.00 51.32 H new ATOM 0 HB2 GLN A 27 1.248 12.530 -27.327 1.00 55.11 H new ATOM 0 HB3 GLN A 27 1.240 14.143 -28.011 1.00 55.11 H new ATOM 0 HG2 GLN A 27 3.399 14.526 -27.462 1.00 31.25 H new ATOM 0 HG3 GLN A 27 3.219 13.840 -25.860 1.00 31.25 H new ATOM 0 HE21 GLN A 27 5.243 12.777 -26.029 1.00 3.32 H new ATOM 0 HE22 GLN A 27 5.436 11.328 -27.021 1.00 3.32 H new ATOM 485 N HIS A 28 0.484 13.496 -23.588 1.00 24.43 N ATOM 486 CA HIS A 28 0.483 12.612 -22.428 1.00 23.55 C ATOM 487 C HIS A 28 -0.427 11.409 -22.661 1.00 42.54 C ATOM 488 O HIS A 28 -1.435 11.509 -23.361 1.00 24.45 O ATOM 489 CB HIS A 28 0.032 13.372 -21.180 1.00 41.55 C ATOM 490 CG HIS A 28 0.183 12.589 -19.913 1.00 63.22 C ATOM 491 ND1 HIS A 28 -0.889 12.170 -19.154 1.00 54.54 N ATOM 492 CD2 HIS A 28 1.291 12.146 -19.273 1.00 34.30 C ATOM 493 CE1 HIS A 28 -0.449 11.506 -18.101 1.00 65.55 C ATOM 494 NE2 HIS A 28 0.871 11.476 -18.150 1.00 61.21 N ATOM 0 H HIS A 28 0.290 14.474 -23.373 1.00 24.43 H new ATOM 0 HA HIS A 28 1.501 12.252 -22.277 1.00 23.55 H new ATOM 0 HB2 HIS A 28 0.608 14.294 -21.098 1.00 41.55 H new ATOM 0 HB3 HIS A 28 -1.013 13.659 -21.297 1.00 41.55 H new ATOM 0 HD2 HIS A 28 2.314 12.292 -19.587 1.00 34.30 H new ATOM 0 HE1 HIS A 28 -1.063 11.063 -17.331 1.00 65.55 H new ATOM 0 HE2 HIS A 28 1.479 11.028 -17.465 1.00 61.21 H new ATOM 502 N ALA A 29 -0.064 10.275 -22.072 1.00 65.13 N ATOM 503 CA ALA A 29 -0.848 9.055 -22.216 1.00 23.44 C ATOM 504 C ALA A 29 -1.338 8.555 -20.861 1.00 23.41 C ATOM 505 O ALA A 29 -0.818 8.949 -19.817 1.00 44.31 O ATOM 506 CB ALA A 29 -0.028 7.979 -22.912 1.00 65.12 C ATOM 0 H ALA A 29 0.768 10.176 -21.491 1.00 65.13 H new ATOM 0 HA ALA A 29 -1.721 9.284 -22.828 1.00 23.44 H new ATOM 0 HB1 ALA A 29 -0.626 7.074 -23.013 1.00 65.12 H new ATOM 0 HB2 ALA A 29 0.268 8.330 -23.901 1.00 65.12 H new ATOM 0 HB3 ALA A 29 0.862 7.762 -22.322 1.00 65.12 H new ATOM 512 N PHE A 30 -2.342 7.684 -20.884 1.00 42.54 N ATOM 513 CA PHE A 30 -2.903 7.132 -19.657 1.00 73.33 C ATOM 514 C PHE A 30 -1.839 6.383 -18.861 1.00 5.32 C ATOM 515 O PHE A 30 -1.344 6.879 -17.849 1.00 44.24 O ATOM 516 CB PHE A 30 -4.067 6.193 -19.982 1.00 14.24 C ATOM 517 CG PHE A 30 -4.709 5.591 -18.764 1.00 53.52 C ATOM 518 CD1 PHE A 30 -4.194 4.440 -18.190 1.00 50.53 C ATOM 519 CD2 PHE A 30 -5.828 6.177 -18.194 1.00 74.31 C ATOM 520 CE1 PHE A 30 -4.782 3.884 -17.070 1.00 11.42 C ATOM 521 CE2 PHE A 30 -6.420 5.625 -17.074 1.00 14.55 C ATOM 522 CZ PHE A 30 -5.897 4.477 -16.511 1.00 54.34 C ATOM 0 H PHE A 30 -2.783 7.346 -21.739 1.00 42.54 H new ATOM 0 HA PHE A 30 -3.270 7.960 -19.050 1.00 73.33 H new ATOM 0 HB2 PHE A 30 -4.820 6.743 -20.546 1.00 14.24 H new ATOM 0 HB3 PHE A 30 -3.708 5.391 -20.627 1.00 14.24 H new ATOM 0 HD1 PHE A 30 -3.323 3.972 -18.623 1.00 50.53 H new ATOM 0 HD2 PHE A 30 -6.242 7.074 -18.630 1.00 74.31 H new ATOM 0 HE1 PHE A 30 -4.370 2.987 -16.632 1.00 11.42 H new ATOM 0 HE2 PHE A 30 -7.292 6.091 -16.639 1.00 14.55 H new ATOM 0 HZ PHE A 30 -6.359 4.044 -15.636 1.00 54.34 H new TER 532 PHE A 30