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+ -133:sc= 0.0704 (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 K(o=0,f=-0.73) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= -0.0165 (180deg=-0.0165) USER MOD Single : A 27 GLN : amide:sc= -0.102 K(o=-0.1,f=-0.69) USER MOD Single : A 28 HIS : no HD1:sc= -0.328 K(o=-0.33,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.871 4.974 0.786 1.00 45.11 N ATOM 2 CA GLY A 1 -14.784 5.810 -0.397 1.00 3.41 C ATOM 3 C GLY A 1 -13.420 5.745 -1.054 1.00 65.25 C ATOM 4 O GLY A 1 -12.610 4.874 -0.733 1.00 42.45 O ATOM 0 H1 GLY A 1 -15.748 4.415 0.753 1.00 45.11 H new ATOM 0 H2 GLY A 1 -14.053 4.333 0.819 1.00 45.11 H new ATOM 0 H3 GLY A 1 -14.875 5.574 1.636 1.00 45.11 H new ATOM 0 HA2 GLY A 1 -15.544 5.500 -1.114 1.00 3.41 H new ATOM 0 HA3 GLY A 1 -15.004 6.842 -0.125 1.00 3.41 H new ATOM 8 N ILE A 2 -13.165 6.666 -1.978 1.00 23.42 N ATOM 9 CA ILE A 2 -11.889 6.708 -2.682 1.00 74.13 C ATOM 10 C ILE A 2 -10.858 7.516 -1.903 1.00 45.32 C ATOM 11 O ILE A 2 -11.209 8.341 -1.059 1.00 64.20 O ATOM 12 CB ILE A 2 -12.044 7.314 -4.090 1.00 25.22 C ATOM 13 CG1 ILE A 2 -13.300 6.766 -4.770 1.00 63.30 C ATOM 14 CG2 ILE A 2 -10.809 7.022 -4.930 1.00 73.12 C ATOM 15 CD1 ILE A 2 -13.563 7.372 -6.131 1.00 33.23 C ATOM 0 H ILE A 2 -13.825 7.392 -2.256 1.00 23.42 H new ATOM 0 HA ILE A 2 -11.544 5.678 -2.774 1.00 74.13 H new ATOM 0 HB ILE A 2 -12.148 8.395 -3.995 1.00 25.22 H new ATOM 0 HG12 ILE A 2 -13.205 5.685 -4.875 1.00 63.30 H new ATOM 0 HG13 ILE A 2 -14.161 6.949 -4.127 1.00 63.30 H new ATOM 0 HG21 ILE A 2 -10.933 7.456 -5.922 1.00 73.12 H new ATOM 0 HG22 ILE A 2 -9.932 7.457 -4.451 1.00 73.12 H new ATOM 0 HG23 ILE A 2 -10.677 5.944 -5.020 1.00 73.12 H new ATOM 0 HD11 ILE A 2 -14.469 6.937 -6.554 1.00 33.23 H new ATOM 0 HD12 ILE A 2 -13.691 8.450 -6.031 1.00 33.23 H new ATOM 0 HD13 ILE A 2 -12.720 7.166 -6.790 1.00 33.23 H new ATOM 27 N ARG A 3 -9.583 7.276 -2.194 1.00 32.43 N ATOM 28 CA ARG A 3 -8.500 7.982 -1.521 1.00 24.21 C ATOM 29 C ARG A 3 -8.356 9.401 -2.063 1.00 72.22 C ATOM 30 O ARG A 3 -7.761 9.616 -3.120 1.00 13.13 O ATOM 31 CB ARG A 3 -7.183 7.223 -1.694 1.00 22.31 C ATOM 32 CG ARG A 3 -6.098 7.655 -0.721 1.00 40.52 C ATOM 33 CD ARG A 3 -5.130 6.520 -0.425 1.00 14.42 C ATOM 34 NE ARG A 3 -4.570 6.616 0.921 1.00 73.14 N ATOM 35 CZ ARG A 3 -3.714 5.734 1.425 1.00 74.14 C ATOM 36 NH1 ARG A 3 -3.322 4.696 0.698 1.00 0.34 N ATOM 37 NH2 ARG A 3 -3.249 5.889 2.657 1.00 2.24 N ATOM 0 H ARG A 3 -9.275 6.598 -2.891 1.00 32.43 H new ATOM 0 HA ARG A 3 -8.742 8.040 -0.460 1.00 24.21 H new ATOM 0 HB2 ARG A 3 -7.369 6.156 -1.567 1.00 22.31 H new ATOM 0 HB3 ARG A 3 -6.823 7.365 -2.713 1.00 22.31 H new ATOM 0 HG2 ARG A 3 -5.551 8.502 -1.137 1.00 40.52 H new ATOM 0 HG3 ARG A 3 -6.556 7.996 0.208 1.00 40.52 H new ATOM 0 HD2 ARG A 3 -5.645 5.566 -0.536 1.00 14.42 H new ATOM 0 HD3 ARG A 3 -4.322 6.533 -1.156 1.00 14.42 H new ATOM 0 HE ARG A 3 -4.852 7.403 1.506 1.00 73.14 H new ATOM 0 HH11 ARG A 3 -3.678 4.574 -0.250 1.00 0.34 H new ATOM 0 HH12 ARG A 3 -2.665 4.020 1.087 1.00 0.34 H new ATOM 0 HH21 ARG A 3 -3.549 6.686 3.219 1.00 2.24 H new ATOM 0 HH22 ARG A 3 -2.592 5.211 3.043 1.00 2.24 H new ATOM 51 N CYS A 4 -8.906 10.366 -1.333 1.00 64.15 N ATOM 52 CA CYS A 4 -8.840 11.764 -1.740 1.00 55.34 C ATOM 53 C CYS A 4 -8.122 12.604 -0.688 1.00 40.13 C ATOM 54 O CYS A 4 -7.991 12.212 0.472 1.00 51.35 O ATOM 55 CB CYS A 4 -10.249 12.315 -1.974 1.00 45.22 C ATOM 56 SG CYS A 4 -10.715 12.443 -3.731 1.00 3.34 S ATOM 0 H CYS A 4 -9.402 10.205 -0.457 1.00 64.15 H new ATOM 0 HA CYS A 4 -8.275 11.820 -2.671 1.00 55.34 H new ATOM 0 HB2 CYS A 4 -10.968 11.673 -1.464 1.00 45.22 H new ATOM 0 HB3 CYS A 4 -10.322 13.302 -1.517 1.00 45.22 H new ATOM 61 N PRO A 5 -7.645 13.788 -1.101 1.00 22.21 N ATOM 62 CA PRO A 5 -6.932 14.708 -0.210 1.00 14.31 C ATOM 63 C PRO A 5 -7.852 15.332 0.834 1.00 1.43 C ATOM 64 O PRO A 5 -8.268 16.484 0.702 1.00 62.30 O ATOM 65 CB PRO A 5 -6.398 15.781 -1.162 1.00 13.41 C ATOM 66 CG PRO A 5 -7.327 15.750 -2.327 1.00 4.43 C ATOM 67 CD PRO A 5 -7.765 14.319 -2.469 1.00 64.01 C ATOM 0 HA PRO A 5 -6.155 14.202 0.362 1.00 14.31 H new ATOM 0 HB2 PRO A 5 -6.390 16.762 -0.688 1.00 13.41 H new ATOM 0 HB3 PRO A 5 -5.374 15.566 -1.467 1.00 13.41 H new ATOM 0 HG2 PRO A 5 -8.182 16.405 -2.162 1.00 4.43 H new ATOM 0 HG3 PRO A 5 -6.829 16.098 -3.232 1.00 4.43 H new ATOM 0 HD2 PRO A 5 -8.787 14.247 -2.840 1.00 64.01 H new ATOM 0 HD3 PRO A 5 -7.133 13.773 -3.169 1.00 64.01 H new ATOM 75 N LYS A 6 -8.166 14.566 1.873 1.00 21.12 N ATOM 76 CA LYS A 6 -9.035 15.043 2.942 1.00 10.50 C ATOM 77 C LYS A 6 -10.332 15.611 2.376 1.00 54.45 C ATOM 78 O LYS A 6 -10.617 16.800 2.522 1.00 42.11 O ATOM 79 CB LYS A 6 -8.318 16.111 3.772 1.00 70.12 C ATOM 80 CG LYS A 6 -7.269 15.546 4.714 1.00 43.15 C ATOM 81 CD LYS A 6 -6.424 16.647 5.333 1.00 55.32 C ATOM 82 CE LYS A 6 -5.585 16.123 6.488 1.00 42.23 C ATOM 83 NZ LYS A 6 -6.346 16.113 7.767 1.00 13.43 N ATOM 0 H LYS A 6 -7.831 13.611 1.998 1.00 21.12 H new ATOM 0 HA LYS A 6 -9.279 14.196 3.583 1.00 10.50 H new ATOM 0 HB2 LYS A 6 -7.843 16.824 3.099 1.00 70.12 H new ATOM 0 HB3 LYS A 6 -9.056 16.664 4.353 1.00 70.12 H new ATOM 0 HG2 LYS A 6 -7.757 14.974 5.503 1.00 43.15 H new ATOM 0 HG3 LYS A 6 -6.625 14.854 4.170 1.00 43.15 H new ATOM 0 HD2 LYS A 6 -5.771 17.077 4.573 1.00 55.32 H new ATOM 0 HD3 LYS A 6 -7.072 17.449 5.687 1.00 55.32 H new ATOM 0 HE2 LYS A 6 -5.244 15.113 6.260 1.00 42.23 H new ATOM 0 HE3 LYS A 6 -4.695 16.742 6.600 1.00 42.23 H new ATOM 0 HZ1 LYS A 6 -5.739 15.749 8.529 1.00 13.43 H new ATOM 0 HZ2 LYS A 6 -6.649 17.081 7.998 1.00 13.43 H new ATOM 0 HZ3 LYS A 6 -7.182 15.502 7.669 1.00 13.43 H new ATOM 97 N SER A 7 -11.116 14.754 1.730 1.00 52.04 N ATOM 98 CA SER A 7 -12.383 15.171 1.139 1.00 5.42 C ATOM 99 C SER A 7 -13.074 13.998 0.451 1.00 1.30 C ATOM 100 O SER A 7 -12.547 13.426 -0.503 1.00 3.01 O ATOM 101 CB SER A 7 -12.153 16.303 0.136 1.00 52.05 C ATOM 102 OG SER A 7 -10.980 16.078 -0.627 1.00 54.23 O ATOM 0 H SER A 7 -10.896 13.766 1.602 1.00 52.04 H new ATOM 0 HA SER A 7 -13.029 15.530 1.940 1.00 5.42 H new ATOM 0 HB2 SER A 7 -13.013 16.384 -0.529 1.00 52.05 H new ATOM 0 HB3 SER A 7 -12.069 17.252 0.666 1.00 52.05 H new ATOM 0 HG SER A 7 -10.856 16.815 -1.261 1.00 54.23 H new ATOM 108 N TRP A 8 -14.257 13.646 0.942 1.00 5.41 N ATOM 109 CA TRP A 8 -15.021 12.541 0.375 1.00 12.40 C ATOM 110 C TRP A 8 -15.825 13.001 -0.836 1.00 61.35 C ATOM 111 O TRP A 8 -17.056 12.987 -0.819 1.00 61.23 O ATOM 112 CB TRP A 8 -15.958 11.949 1.429 1.00 62.50 C ATOM 113 CG TRP A 8 -15.273 11.001 2.367 1.00 61.13 C ATOM 114 CD1 TRP A 8 -13.961 11.026 2.744 1.00 44.33 C ATOM 115 CD2 TRP A 8 -15.866 9.887 3.044 1.00 45.23 C ATOM 116 NE1 TRP A 8 -13.702 9.995 3.614 1.00 4.34 N ATOM 117 CE2 TRP A 8 -14.854 9.283 3.815 1.00 21.44 C ATOM 118 CE3 TRP A 8 -17.152 9.343 3.075 1.00 13.30 C ATOM 119 CZ2 TRP A 8 -15.091 8.162 4.607 1.00 73.35 C ATOM 120 CZ3 TRP A 8 -17.386 8.231 3.860 1.00 32.35 C ATOM 121 CH2 TRP A 8 -16.360 7.650 4.618 1.00 34.01 C ATOM 0 H TRP A 8 -14.708 14.110 1.731 1.00 5.41 H new ATOM 0 HA TRP A 8 -14.318 11.774 0.051 1.00 12.40 H new ATOM 0 HB2 TRP A 8 -16.404 12.760 2.005 1.00 62.50 H new ATOM 0 HB3 TRP A 8 -16.774 11.428 0.928 1.00 62.50 H new ATOM 0 HD1 TRP A 8 -13.234 11.750 2.408 1.00 44.33 H new ATOM 0 HE1 TRP A 8 -12.798 9.793 4.041 1.00 4.34 H new ATOM 0 HE3 TRP A 8 -17.949 9.784 2.495 1.00 13.30 H new ATOM 0 HZ2 TRP A 8 -14.302 7.713 5.191 1.00 73.35 H new ATOM 0 HZ3 TRP A 8 -18.377 7.802 3.890 1.00 32.35 H new ATOM 0 HH2 TRP A 8 -16.575 6.781 5.223 1.00 34.01 H new ATOM 132 N LYS A 9 -15.122 13.407 -1.888 1.00 3.41 N ATOM 133 CA LYS A 9 -15.769 13.870 -3.110 1.00 34.23 C ATOM 134 C LYS A 9 -15.177 13.179 -4.334 1.00 53.42 C ATOM 135 O LYS A 9 -15.799 12.293 -4.921 1.00 50.21 O ATOM 136 CB LYS A 9 -15.623 15.387 -3.246 1.00 52.10 C ATOM 137 CG LYS A 9 -16.451 16.171 -2.242 1.00 25.53 C ATOM 138 CD LYS A 9 -16.855 17.528 -2.791 1.00 14.20 C ATOM 139 CE LYS A 9 -16.986 18.561 -1.682 1.00 55.44 C ATOM 140 NZ LYS A 9 -18.040 19.570 -1.986 1.00 24.44 N ATOM 0 H LYS A 9 -14.103 13.425 -1.919 1.00 3.41 H new ATOM 0 HA LYS A 9 -16.828 13.618 -3.049 1.00 34.23 H new ATOM 0 HB2 LYS A 9 -14.573 15.655 -3.126 1.00 52.10 H new ATOM 0 HB3 LYS A 9 -15.914 15.683 -4.254 1.00 52.10 H new ATOM 0 HG2 LYS A 9 -17.344 15.602 -1.982 1.00 25.53 H new ATOM 0 HG3 LYS A 9 -15.880 16.305 -1.323 1.00 25.53 H new ATOM 0 HD2 LYS A 9 -16.114 17.863 -3.517 1.00 14.20 H new ATOM 0 HD3 LYS A 9 -17.803 17.440 -3.321 1.00 14.20 H new ATOM 0 HE2 LYS A 9 -17.223 18.059 -0.744 1.00 55.44 H new ATOM 0 HE3 LYS A 9 -16.030 19.065 -1.541 1.00 55.44 H new ATOM 0 HZ1 LYS A 9 -18.099 20.256 -1.207 1.00 24.44 H new ATOM 0 HZ2 LYS A 9 -17.801 20.067 -2.868 1.00 24.44 H new ATOM 0 HZ3 LYS A 9 -18.957 19.092 -2.096 1.00 24.44 H new ATOM 154 N CYS A 10 -13.972 13.590 -4.714 1.00 61.31 N ATOM 155 CA CYS A 10 -13.295 13.010 -5.868 1.00 1.40 C ATOM 156 C CYS A 10 -14.139 13.168 -7.130 1.00 3.24 C ATOM 157 O CYS A 10 -14.572 12.183 -7.728 1.00 2.21 O ATOM 158 CB CYS A 10 -12.998 11.530 -5.621 1.00 74.24 C ATOM 159 SG CYS A 10 -12.242 11.183 -4.001 1.00 22.20 S ATOM 0 H CYS A 10 -13.444 14.323 -4.240 1.00 61.31 H new ATOM 0 HA CYS A 10 -12.355 13.543 -6.012 1.00 1.40 H new ATOM 0 HB2 CYS A 10 -13.927 10.965 -5.705 1.00 74.24 H new ATOM 0 HB3 CYS A 10 -12.333 11.168 -6.405 1.00 74.24 H new ATOM 164 N LYS A 11 -14.368 14.415 -7.529 1.00 32.50 N ATOM 165 CA LYS A 11 -15.158 14.704 -8.720 1.00 33.32 C ATOM 166 C LYS A 11 -14.645 13.913 -9.919 1.00 21.43 C ATOM 167 O LYS A 11 -13.479 14.027 -10.297 1.00 14.23 O ATOM 168 CB LYS A 11 -15.121 16.202 -9.030 1.00 73.22 C ATOM 169 CG LYS A 11 -15.542 17.076 -7.861 1.00 71.43 C ATOM 170 CD LYS A 11 -16.804 17.861 -8.178 1.00 44.21 C ATOM 171 CE LYS A 11 -16.546 18.927 -9.232 1.00 14.30 C ATOM 172 NZ LYS A 11 -17.804 19.605 -9.654 1.00 24.22 N ATOM 0 H LYS A 11 -14.018 15.241 -7.045 1.00 32.50 H new ATOM 0 HA LYS A 11 -16.188 14.405 -8.524 1.00 33.32 H new ATOM 0 HB2 LYS A 11 -14.111 16.477 -9.333 1.00 73.22 H new ATOM 0 HB3 LYS A 11 -15.774 16.405 -9.878 1.00 73.22 H new ATOM 0 HG2 LYS A 11 -15.711 16.453 -6.982 1.00 71.43 H new ATOM 0 HG3 LYS A 11 -14.736 17.766 -7.613 1.00 71.43 H new ATOM 0 HD2 LYS A 11 -17.579 17.180 -8.530 1.00 44.21 H new ATOM 0 HD3 LYS A 11 -17.180 18.330 -7.269 1.00 44.21 H new ATOM 0 HE2 LYS A 11 -15.849 19.667 -8.838 1.00 14.30 H new ATOM 0 HE3 LYS A 11 -16.070 18.472 -10.100 1.00 14.30 H new ATOM 0 HZ1 LYS A 11 -17.586 20.324 -10.373 1.00 24.22 H new ATOM 0 HZ2 LYS A 11 -18.459 18.903 -10.054 1.00 24.22 H new ATOM 0 HZ3 LYS A 11 -18.246 20.061 -8.830 1.00 24.22 H new ATOM 186 N ALA A 12 -15.523 13.111 -10.513 1.00 41.31 N ATOM 187 CA ALA A 12 -15.159 12.304 -11.671 1.00 42.41 C ATOM 188 C ALA A 12 -14.500 13.158 -12.750 1.00 31.24 C ATOM 189 O ALA A 12 -13.538 12.733 -13.389 1.00 45.53 O ATOM 190 CB ALA A 12 -16.386 11.599 -12.230 1.00 2.13 C ATOM 0 H ALA A 12 -16.491 13.003 -10.211 1.00 41.31 H new ATOM 0 HA ALA A 12 -14.438 11.553 -11.347 1.00 42.41 H new ATOM 0 HB1 ALA A 12 -16.099 11.000 -13.094 1.00 2.13 H new ATOM 0 HB2 ALA A 12 -16.813 10.951 -11.465 1.00 2.13 H new ATOM 0 HB3 ALA A 12 -17.126 12.340 -12.532 1.00 2.13 H new ATOM 196 N PHE A 13 -15.025 14.363 -12.947 1.00 71.51 N ATOM 197 CA PHE A 13 -14.489 15.275 -13.950 1.00 43.20 C ATOM 198 C PHE A 13 -13.034 15.623 -13.647 1.00 31.52 C ATOM 199 O PHE A 13 -12.127 15.259 -14.396 1.00 33.51 O ATOM 200 CB PHE A 13 -15.328 16.553 -14.009 1.00 34.13 C ATOM 201 CG PHE A 13 -15.127 17.345 -15.269 1.00 12.12 C ATOM 202 CD1 PHE A 13 -15.184 16.727 -16.508 1.00 2.13 C ATOM 203 CD2 PHE A 13 -14.882 18.708 -15.215 1.00 32.34 C ATOM 204 CE1 PHE A 13 -14.998 17.454 -17.669 1.00 32.44 C ATOM 205 CE2 PHE A 13 -14.696 19.440 -16.372 1.00 73.44 C ATOM 206 CZ PHE A 13 -14.755 18.812 -17.601 1.00 75.30 C ATOM 0 H PHE A 13 -15.821 14.730 -12.425 1.00 71.51 H new ATOM 0 HA PHE A 13 -14.531 14.775 -14.918 1.00 43.20 H new ATOM 0 HB2 PHE A 13 -16.382 16.290 -13.919 1.00 34.13 H new ATOM 0 HB3 PHE A 13 -15.081 17.180 -13.152 1.00 34.13 H new ATOM 0 HD1 PHE A 13 -15.376 15.666 -16.567 1.00 2.13 H new ATOM 0 HD2 PHE A 13 -14.836 19.204 -14.257 1.00 32.34 H new ATOM 0 HE1 PHE A 13 -15.043 16.960 -18.629 1.00 32.44 H new ATOM 0 HE2 PHE A 13 -14.505 20.501 -16.316 1.00 73.44 H new ATOM 0 HZ PHE A 13 -14.611 19.382 -18.507 1.00 75.30 H new ATOM 216 N LYS A 14 -12.819 16.330 -12.543 1.00 21.01 N ATOM 217 CA LYS A 14 -11.476 16.727 -12.138 1.00 2.31 C ATOM 218 C LYS A 14 -10.558 15.514 -12.032 1.00 61.42 C ATOM 219 O LYS A 14 -9.342 15.630 -12.182 1.00 70.44 O ATOM 220 CB LYS A 14 -11.522 17.463 -10.797 1.00 1.41 C ATOM 221 CG LYS A 14 -10.267 18.266 -10.500 1.00 52.22 C ATOM 222 CD LYS A 14 -10.547 19.760 -10.505 1.00 63.22 C ATOM 223 CE LYS A 14 -9.336 20.552 -10.973 1.00 64.15 C ATOM 224 NZ LYS A 14 -9.270 20.639 -12.459 1.00 20.43 N ATOM 0 H LYS A 14 -13.558 16.640 -11.912 1.00 21.01 H new ATOM 0 HA LYS A 14 -11.077 17.397 -12.900 1.00 2.31 H new ATOM 0 HB2 LYS A 14 -12.382 18.133 -10.789 1.00 1.41 H new ATOM 0 HB3 LYS A 14 -11.676 16.737 -9.999 1.00 1.41 H new ATOM 0 HG2 LYS A 14 -9.868 17.973 -9.529 1.00 52.22 H new ATOM 0 HG3 LYS A 14 -9.502 18.036 -11.242 1.00 52.22 H new ATOM 0 HD2 LYS A 14 -11.395 19.970 -11.157 1.00 63.22 H new ATOM 0 HD3 LYS A 14 -10.828 20.082 -9.502 1.00 63.22 H new ATOM 0 HE2 LYS A 14 -9.374 21.557 -10.552 1.00 64.15 H new ATOM 0 HE3 LYS A 14 -8.427 20.083 -10.596 1.00 64.15 H new ATOM 0 HZ1 LYS A 14 -8.431 21.186 -12.738 1.00 20.43 H new ATOM 0 HZ2 LYS A 14 -9.208 19.682 -12.860 1.00 20.43 H new ATOM 0 HZ3 LYS A 14 -10.125 21.110 -12.818 1.00 20.43 H new ATOM 238 N GLN A 15 -11.149 14.351 -11.774 1.00 43.35 N ATOM 239 CA GLN A 15 -10.383 13.117 -11.650 1.00 21.30 C ATOM 240 C GLN A 15 -9.764 12.723 -12.987 1.00 70.21 C ATOM 241 O GLN A 15 -8.552 12.535 -13.090 1.00 4.33 O ATOM 242 CB GLN A 15 -11.277 11.987 -11.136 1.00 23.14 C ATOM 243 CG GLN A 15 -11.495 12.021 -9.632 1.00 31.34 C ATOM 244 CD GLN A 15 -10.357 11.381 -8.862 1.00 64.40 C ATOM 245 OE1 GLN A 15 -9.273 11.953 -8.744 1.00 64.21 O ATOM 246 NE2 GLN A 15 -10.597 10.187 -8.333 1.00 21.32 N ATOM 0 H GLN A 15 -12.155 14.238 -11.647 1.00 43.35 H new ATOM 0 HA GLN A 15 -9.578 13.289 -10.935 1.00 21.30 H new ATOM 0 HB2 GLN A 15 -12.244 12.043 -11.636 1.00 23.14 H new ATOM 0 HB3 GLN A 15 -10.832 11.030 -11.409 1.00 23.14 H new ATOM 0 HG2 GLN A 15 -11.610 13.056 -9.309 1.00 31.34 H new ATOM 0 HG3 GLN A 15 -12.425 11.506 -9.392 1.00 31.34 H new ATOM 0 HE21 GLN A 15 -11.510 9.749 -8.455 1.00 21.32 H new ATOM 0 HE22 GLN A 15 -9.868 9.708 -7.804 1.00 21.32 H new ATOM 255 N ARG A 16 -10.605 12.599 -14.009 1.00 23.41 N ATOM 256 CA ARG A 16 -10.140 12.225 -15.339 1.00 52.34 C ATOM 257 C ARG A 16 -9.351 13.364 -15.979 1.00 25.32 C ATOM 258 O ARG A 16 -8.337 13.136 -16.640 1.00 32.22 O ATOM 259 CB ARG A 16 -11.326 11.850 -16.230 1.00 61.40 C ATOM 260 CG ARG A 16 -12.329 12.976 -16.416 1.00 43.44 C ATOM 261 CD ARG A 16 -13.519 12.531 -17.252 1.00 22.44 C ATOM 262 NE ARG A 16 -13.672 13.336 -18.460 1.00 1.30 N ATOM 263 CZ ARG A 16 -14.761 13.322 -19.220 1.00 35.13 C ATOM 264 NH1 ARG A 16 -15.788 12.547 -18.897 1.00 53.53 N ATOM 265 NH2 ARG A 16 -14.826 14.084 -20.304 1.00 63.43 N ATOM 0 H ARG A 16 -11.611 12.752 -13.941 1.00 23.41 H new ATOM 0 HA ARG A 16 -9.482 11.362 -15.237 1.00 52.34 H new ATOM 0 HB2 ARG A 16 -10.953 11.543 -17.207 1.00 61.40 H new ATOM 0 HB3 ARG A 16 -11.836 10.989 -15.798 1.00 61.40 H new ATOM 0 HG2 ARG A 16 -12.676 13.320 -15.442 1.00 43.44 H new ATOM 0 HG3 ARG A 16 -11.841 13.823 -16.898 1.00 43.44 H new ATOM 0 HD2 ARG A 16 -13.397 11.484 -17.528 1.00 22.44 H new ATOM 0 HD3 ARG A 16 -14.428 12.599 -16.654 1.00 22.44 H new ATOM 0 HE ARG A 16 -12.900 13.943 -18.736 1.00 1.30 H new ATOM 0 HH11 ARG A 16 -15.742 11.961 -18.064 1.00 53.53 H new ATOM 0 HH12 ARG A 16 -16.624 12.538 -19.482 1.00 53.53 H new ATOM 0 HH21 ARG A 16 -14.039 14.682 -20.555 1.00 63.43 H new ATOM 0 HH22 ARG A 16 -15.663 14.072 -20.886 1.00 63.43 H new ATOM 279 N VAL A 17 -9.822 14.590 -15.778 1.00 11.13 N ATOM 280 CA VAL A 17 -9.160 15.764 -16.334 1.00 14.32 C ATOM 281 C VAL A 17 -7.741 15.902 -15.795 1.00 62.21 C ATOM 282 O VAL A 17 -6.824 16.290 -16.521 1.00 33.21 O ATOM 283 CB VAL A 17 -9.944 17.052 -16.019 1.00 13.22 C ATOM 284 CG1 VAL A 17 -9.207 18.270 -16.554 1.00 12.54 C ATOM 285 CG2 VAL A 17 -11.350 16.974 -16.595 1.00 11.03 C ATOM 0 H VAL A 17 -10.660 14.796 -15.234 1.00 11.13 H new ATOM 0 HA VAL A 17 -9.123 15.624 -17.414 1.00 14.32 H new ATOM 0 HB VAL A 17 -10.024 17.152 -14.937 1.00 13.22 H new ATOM 0 HG11 VAL A 17 -9.776 19.170 -16.322 1.00 12.54 H new ATOM 0 HG12 VAL A 17 -8.223 18.333 -16.090 1.00 12.54 H new ATOM 0 HG13 VAL A 17 -9.093 18.181 -17.634 1.00 12.54 H new ATOM 0 HG21 VAL A 17 -11.890 17.892 -16.363 1.00 11.03 H new ATOM 0 HG22 VAL A 17 -11.294 16.849 -17.676 1.00 11.03 H new ATOM 0 HG23 VAL A 17 -11.875 16.124 -16.159 1.00 11.03 H new ATOM 295 N LEU A 18 -7.565 15.581 -14.518 1.00 51.00 N ATOM 296 CA LEU A 18 -6.256 15.668 -13.880 1.00 62.15 C ATOM 297 C LEU A 18 -5.236 14.801 -14.612 1.00 5.52 C ATOM 298 O LEU A 18 -4.074 15.181 -14.759 1.00 3.41 O ATOM 299 CB LEU A 18 -6.351 15.238 -12.416 1.00 25.24 C ATOM 300 CG LEU A 18 -5.051 15.299 -11.613 1.00 4.33 C ATOM 301 CD1 LEU A 18 -5.261 16.060 -10.313 1.00 15.30 C ATOM 302 CD2 LEU A 18 -4.530 13.897 -11.333 1.00 44.13 C ATOM 0 H LEU A 18 -8.313 15.258 -13.904 1.00 51.00 H new ATOM 0 HA LEU A 18 -5.924 16.705 -13.926 1.00 62.15 H new ATOM 0 HB2 LEU A 18 -7.091 15.867 -11.921 1.00 25.24 H new ATOM 0 HB3 LEU A 18 -6.728 14.216 -12.382 1.00 25.24 H new ATOM 0 HG LEU A 18 -4.306 15.831 -12.205 1.00 4.33 H new ATOM 0 HD11 LEU A 18 -4.325 16.093 -9.755 1.00 15.30 H new ATOM 0 HD12 LEU A 18 -5.587 17.076 -10.535 1.00 15.30 H new ATOM 0 HD13 LEU A 18 -6.022 15.557 -9.716 1.00 15.30 H new ATOM 0 HD21 LEU A 18 -3.604 13.960 -10.761 1.00 44.13 H new ATOM 0 HD22 LEU A 18 -5.273 13.340 -10.761 1.00 44.13 H new ATOM 0 HD23 LEU A 18 -4.339 13.385 -12.276 1.00 44.13 H new ATOM 314 N LYS A 19 -5.678 13.636 -15.071 1.00 22.54 N ATOM 315 CA LYS A 19 -4.805 12.715 -15.790 1.00 53.43 C ATOM 316 C LYS A 19 -4.740 13.073 -17.272 1.00 14.44 C ATOM 317 O LYS A 19 -3.678 13.005 -17.890 1.00 52.13 O ATOM 318 CB LYS A 19 -5.299 11.276 -15.624 1.00 1.43 C ATOM 319 CG LYS A 19 -4.512 10.478 -14.599 1.00 4.10 C ATOM 320 CD LYS A 19 -5.270 9.238 -14.156 1.00 2.11 C ATOM 321 CE LYS A 19 -4.782 8.739 -12.805 1.00 5.45 C ATOM 322 NZ LYS A 19 -3.581 7.868 -12.936 1.00 1.24 N ATOM 0 H LYS A 19 -6.637 13.306 -14.958 1.00 22.54 H new ATOM 0 HA LYS A 19 -3.803 12.800 -15.369 1.00 53.43 H new ATOM 0 HB2 LYS A 19 -6.349 11.292 -15.331 1.00 1.43 H new ATOM 0 HB3 LYS A 19 -5.245 10.769 -16.587 1.00 1.43 H new ATOM 0 HG2 LYS A 19 -3.551 10.186 -15.023 1.00 4.10 H new ATOM 0 HG3 LYS A 19 -4.300 11.105 -13.733 1.00 4.10 H new ATOM 0 HD2 LYS A 19 -6.335 9.462 -14.099 1.00 2.11 H new ATOM 0 HD3 LYS A 19 -5.149 8.451 -14.901 1.00 2.11 H new ATOM 0 HE2 LYS A 19 -4.545 9.591 -12.167 1.00 5.45 H new ATOM 0 HE3 LYS A 19 -5.581 8.184 -12.313 1.00 5.45 H new ATOM 0 HZ1 LYS A 19 -3.279 7.548 -11.993 1.00 1.24 H new ATOM 0 HZ2 LYS A 19 -3.814 7.042 -13.524 1.00 1.24 H new ATOM 0 HZ3 LYS A 19 -2.810 8.404 -13.383 1.00 1.24 H new ATOM 336 N ARG A 20 -5.882 13.456 -17.834 1.00 12.22 N ATOM 337 CA ARG A 20 -5.954 13.825 -19.242 1.00 51.34 C ATOM 338 C ARG A 20 -4.921 14.897 -19.577 1.00 64.32 C ATOM 339 O ARG A 20 -4.240 14.820 -20.601 1.00 53.03 O ATOM 340 CB ARG A 20 -7.357 14.329 -19.589 1.00 23.53 C ATOM 341 CG ARG A 20 -7.561 14.591 -21.072 1.00 4.12 C ATOM 342 CD ARG A 20 -9.027 14.484 -21.460 1.00 10.40 C ATOM 343 NE ARG A 20 -9.275 14.991 -22.807 1.00 62.43 N ATOM 344 CZ ARG A 20 -8.980 14.315 -23.912 1.00 61.41 C ATOM 345 NH1 ARG A 20 -8.430 13.111 -23.830 1.00 21.02 N ATOM 346 NH2 ARG A 20 -9.236 14.842 -25.102 1.00 44.34 N ATOM 0 H ARG A 20 -6.770 13.519 -17.336 1.00 12.22 H new ATOM 0 HA ARG A 20 -5.737 12.937 -19.835 1.00 51.34 H new ATOM 0 HB2 ARG A 20 -8.090 13.595 -19.254 1.00 23.53 H new ATOM 0 HB3 ARG A 20 -7.550 15.248 -19.036 1.00 23.53 H new ATOM 0 HG2 ARG A 20 -7.189 15.585 -21.322 1.00 4.12 H new ATOM 0 HG3 ARG A 20 -6.977 13.877 -21.652 1.00 4.12 H new ATOM 0 HD2 ARG A 20 -9.343 13.442 -21.401 1.00 10.40 H new ATOM 0 HD3 ARG A 20 -9.633 15.042 -20.746 1.00 10.40 H new ATOM 0 HE ARG A 20 -9.698 15.914 -22.905 1.00 62.43 H new ATOM 0 HH11 ARG A 20 -8.232 12.702 -22.917 1.00 21.02 H new ATOM 0 HH12 ARG A 20 -8.205 12.594 -24.680 1.00 21.02 H new ATOM 0 HH21 ARG A 20 -9.660 15.767 -25.169 1.00 44.34 H new ATOM 0 HH22 ARG A 20 -9.009 14.322 -25.950 1.00 44.34 H new ATOM 360 N LEU A 21 -4.808 15.895 -18.708 1.00 53.00 N ATOM 361 CA LEU A 21 -3.858 16.983 -18.911 1.00 50.11 C ATOM 362 C LEU A 21 -2.443 16.443 -19.092 1.00 2.41 C ATOM 363 O LEU A 21 -1.637 17.016 -19.827 1.00 15.41 O ATOM 364 CB LEU A 21 -3.900 17.951 -17.727 1.00 63.40 C ATOM 365 CG LEU A 21 -3.307 19.339 -17.973 1.00 72.42 C ATOM 366 CD1 LEU A 21 -4.413 20.371 -18.126 1.00 41.54 C ATOM 367 CD2 LEU A 21 -2.367 19.725 -16.841 1.00 44.42 C ATOM 0 H LEU A 21 -5.363 15.973 -17.856 1.00 53.00 H new ATOM 0 HA LEU A 21 -4.142 17.516 -19.818 1.00 50.11 H new ATOM 0 HB2 LEU A 21 -4.938 18.071 -17.418 1.00 63.40 H new ATOM 0 HB3 LEU A 21 -3.370 17.494 -16.891 1.00 63.40 H new ATOM 0 HG LEU A 21 -2.734 19.310 -18.900 1.00 72.42 H new ATOM 0 HD11 LEU A 21 -3.973 21.353 -18.300 1.00 41.54 H new ATOM 0 HD12 LEU A 21 -5.047 20.102 -18.971 1.00 41.54 H new ATOM 0 HD13 LEU A 21 -5.013 20.399 -17.216 1.00 41.54 H new ATOM 0 HD21 LEU A 21 -1.954 20.715 -17.033 1.00 44.42 H new ATOM 0 HD22 LEU A 21 -2.917 19.737 -15.900 1.00 44.42 H new ATOM 0 HD23 LEU A 21 -1.556 19.000 -16.778 1.00 44.42 H new ATOM 379 N LEU A 22 -2.147 15.337 -18.419 1.00 2.02 N ATOM 380 CA LEU A 22 -0.829 14.718 -18.507 1.00 20.44 C ATOM 381 C LEU A 22 -0.678 13.942 -19.811 1.00 62.31 C ATOM 382 O LEU A 22 0.235 14.199 -20.596 1.00 32.15 O ATOM 383 CB LEU A 22 -0.602 13.785 -17.316 1.00 21.32 C ATOM 384 CG LEU A 22 -0.178 14.456 -16.009 1.00 21.42 C ATOM 385 CD1 LEU A 22 -0.163 13.447 -14.871 1.00 73.40 C ATOM 386 CD2 LEU A 22 1.188 15.108 -16.163 1.00 2.10 C ATOM 0 H LEU A 22 -2.801 14.850 -17.806 1.00 2.02 H new ATOM 0 HA LEU A 22 -0.081 15.510 -18.488 1.00 20.44 H new ATOM 0 HB2 LEU A 22 -1.522 13.230 -17.134 1.00 21.32 H new ATOM 0 HB3 LEU A 22 0.161 13.056 -17.591 1.00 21.32 H new ATOM 0 HG LEU A 22 -0.905 15.232 -15.770 1.00 21.42 H new ATOM 0 HD11 LEU A 22 0.141 13.943 -13.949 1.00 73.40 H new ATOM 0 HD12 LEU A 22 -1.161 13.026 -14.745 1.00 73.40 H new ATOM 0 HD13 LEU A 22 0.541 12.648 -15.103 1.00 73.40 H new ATOM 0 HD21 LEU A 22 1.474 15.581 -15.223 1.00 2.10 H new ATOM 0 HD22 LEU A 22 1.925 14.350 -16.427 1.00 2.10 H new ATOM 0 HD23 LEU A 22 1.145 15.861 -16.950 1.00 2.10 H new ATOM 398 N ALA A 23 -1.580 12.993 -20.037 1.00 32.50 N ATOM 399 CA ALA A 23 -1.550 12.182 -21.248 1.00 43.22 C ATOM 400 C ALA A 23 -1.461 13.059 -22.493 1.00 21.40 C ATOM 401 O ALA A 23 -0.749 12.733 -23.443 1.00 14.41 O ATOM 402 CB ALA A 23 -2.779 11.288 -21.316 1.00 51.43 C ATOM 0 H ALA A 23 -2.341 12.767 -19.397 1.00 32.50 H new ATOM 0 HA ALA A 23 -0.660 11.554 -21.213 1.00 43.22 H new ATOM 0 HB1 ALA A 23 -2.743 10.688 -22.226 1.00 51.43 H new ATOM 0 HB2 ALA A 23 -2.798 10.629 -20.448 1.00 51.43 H new ATOM 0 HB3 ALA A 23 -3.678 11.905 -21.324 1.00 51.43 H new ATOM 408 N MET A 24 -2.188 14.171 -22.481 1.00 74.20 N ATOM 409 CA MET A 24 -2.191 15.094 -23.610 1.00 4.22 C ATOM 410 C MET A 24 -0.914 15.929 -23.632 1.00 12.02 C ATOM 411 O MET A 24 -0.322 16.149 -24.689 1.00 71.33 O ATOM 412 CB MET A 24 -3.413 16.012 -23.543 1.00 60.21 C ATOM 413 CG MET A 24 -3.746 16.677 -24.868 1.00 52.45 C ATOM 414 SD MET A 24 -4.413 15.519 -26.079 1.00 50.30 S ATOM 415 CE MET A 24 -6.157 15.573 -25.674 1.00 41.11 C ATOM 0 H MET A 24 -2.783 14.455 -21.702 1.00 74.20 H new ATOM 0 HA MET A 24 -2.237 14.507 -24.527 1.00 4.22 H new ATOM 0 HB2 MET A 24 -4.274 15.433 -23.210 1.00 60.21 H new ATOM 0 HB3 MET A 24 -3.237 16.783 -22.793 1.00 60.21 H new ATOM 0 HG2 MET A 24 -4.469 17.475 -24.698 1.00 52.45 H new ATOM 0 HG3 MET A 24 -2.847 17.142 -25.273 1.00 52.45 H new ATOM 0 HE1 MET A 24 -6.706 14.906 -26.339 1.00 41.11 H new ATOM 0 HE2 MET A 24 -6.301 15.255 -24.641 1.00 41.11 H new ATOM 0 HE3 MET A 24 -6.527 16.591 -25.795 1.00 41.11 H new ATOM 425 N LEU A 25 -0.495 16.392 -22.459 1.00 54.23 N ATOM 426 CA LEU A 25 0.711 17.204 -22.344 1.00 65.40 C ATOM 427 C LEU A 25 1.899 16.510 -23.004 1.00 51.21 C ATOM 428 O LEU A 25 2.709 17.150 -23.676 1.00 30.55 O ATOM 429 CB LEU A 25 1.023 17.483 -20.873 1.00 0.42 C ATOM 430 CG LEU A 25 2.402 18.075 -20.579 1.00 63.25 C ATOM 431 CD1 LEU A 25 2.286 19.255 -19.627 1.00 74.14 C ATOM 432 CD2 LEU A 25 3.327 17.012 -20.004 1.00 12.03 C ATOM 0 H LEU A 25 -0.973 16.219 -21.575 1.00 54.23 H new ATOM 0 HA LEU A 25 0.534 18.149 -22.857 1.00 65.40 H new ATOM 0 HB2 LEU A 25 0.267 18.165 -20.485 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.925 16.550 -20.318 1.00 0.42 H new ATOM 0 HG LEU A 25 2.829 18.432 -21.516 1.00 63.25 H new ATOM 0 HD11 LEU A 25 3.278 19.662 -19.430 1.00 74.14 H new ATOM 0 HD12 LEU A 25 1.660 20.025 -20.077 1.00 74.14 H new ATOM 0 HD13 LEU A 25 1.837 18.924 -18.690 1.00 74.14 H new ATOM 0 HD21 LEU A 25 4.304 17.451 -19.801 1.00 12.03 H new ATOM 0 HD22 LEU A 25 2.904 16.624 -19.078 1.00 12.03 H new ATOM 0 HD23 LEU A 25 3.437 16.199 -20.721 1.00 12.03 H new ATOM 444 N ARG A 26 1.994 15.199 -22.810 1.00 65.13 N ATOM 445 CA ARG A 26 3.082 14.418 -23.388 1.00 2.54 C ATOM 446 C ARG A 26 3.197 14.673 -24.888 1.00 4.13 C ATOM 447 O ARG A 26 4.285 14.594 -25.458 1.00 30.00 O ATOM 448 CB ARG A 26 2.862 12.927 -23.128 1.00 52.01 C ATOM 449 CG ARG A 26 3.941 12.293 -22.265 1.00 55.11 C ATOM 450 CD ARG A 26 3.376 11.181 -21.396 1.00 30.44 C ATOM 451 NE ARG A 26 4.005 11.143 -20.078 1.00 13.21 N ATOM 452 CZ ARG A 26 3.816 10.163 -19.201 1.00 44.13 C ATOM 453 NH1 ARG A 26 3.022 9.145 -19.501 1.00 31.20 N ATOM 454 NH2 ARG A 26 4.424 10.200 -18.022 1.00 51.22 N ATOM 0 H ARG A 26 1.331 14.655 -22.257 1.00 65.13 H new ATOM 0 HA ARG A 26 4.012 14.729 -22.912 1.00 2.54 H new ATOM 0 HB2 ARG A 26 1.895 12.790 -22.644 1.00 52.01 H new ATOM 0 HB3 ARG A 26 2.818 12.403 -24.083 1.00 52.01 H new ATOM 0 HG2 ARG A 26 4.730 11.893 -22.902 1.00 55.11 H new ATOM 0 HG3 ARG A 26 4.397 13.055 -21.633 1.00 55.11 H new ATOM 0 HD2 ARG A 26 2.301 11.322 -21.281 1.00 30.44 H new ATOM 0 HD3 ARG A 26 3.521 10.222 -21.894 1.00 30.44 H new ATOM 0 HE ARG A 26 4.623 11.911 -19.817 1.00 13.21 H new ATOM 0 HH11 ARG A 26 2.554 9.113 -20.407 1.00 31.20 H new ATOM 0 HH12 ARG A 26 2.879 8.394 -18.826 1.00 31.20 H new ATOM 0 HH21 ARG A 26 5.037 10.981 -17.789 1.00 51.22 H new ATOM 0 HH22 ARG A 26 4.278 9.447 -17.349 1.00 51.22 H new ATOM 468 N GLN A 27 2.068 14.978 -25.519 1.00 44.23 N ATOM 469 CA GLN A 27 2.043 15.243 -26.953 1.00 23.00 C ATOM 470 C GLN A 27 0.788 16.017 -27.342 1.00 31.23 C ATOM 471 O GLN A 27 -0.117 15.474 -27.977 1.00 22.01 O ATOM 472 CB GLN A 27 2.111 13.931 -27.737 1.00 21.05 C ATOM 473 CG GLN A 27 2.688 14.086 -29.134 1.00 43.32 C ATOM 474 CD GLN A 27 3.869 13.168 -29.384 1.00 14.14 C ATOM 475 OE1 GLN A 27 3.911 12.043 -28.884 1.00 4.50 O ATOM 476 NE2 GLN A 27 4.835 13.644 -30.160 1.00 61.41 N ATOM 0 H GLN A 27 1.159 15.048 -25.061 1.00 44.23 H new ATOM 0 HA GLN A 27 2.914 15.851 -27.200 1.00 23.00 H new ATOM 0 HB2 GLN A 27 2.717 13.216 -27.180 1.00 21.05 H new ATOM 0 HB3 GLN A 27 1.108 13.510 -27.812 1.00 21.05 H new ATOM 0 HG2 GLN A 27 1.910 13.879 -29.869 1.00 43.32 H new ATOM 0 HG3 GLN A 27 2.999 15.120 -29.282 1.00 43.32 H new ATOM 0 HE21 GLN A 27 4.758 14.582 -30.553 1.00 61.41 H new ATOM 0 HE22 GLN A 27 5.654 13.072 -30.363 1.00 61.41 H new ATOM 485 N HIS A 28 0.739 17.288 -26.956 1.00 30.00 N ATOM 486 CA HIS A 28 -0.406 18.137 -27.265 1.00 12.04 C ATOM 487 C HIS A 28 -0.732 18.089 -28.754 1.00 53.03 C ATOM 488 O HIS A 28 0.079 17.639 -29.563 1.00 10.12 O ATOM 489 CB HIS A 28 -0.129 19.579 -26.838 1.00 23.34 C ATOM 490 CG HIS A 28 -1.364 20.417 -26.722 1.00 12.41 C ATOM 491 ND1 HIS A 28 -2.534 19.960 -26.153 1.00 21.21 N ATOM 492 CD2 HIS A 28 -1.608 21.693 -27.105 1.00 25.33 C ATOM 493 CE1 HIS A 28 -3.444 20.917 -26.192 1.00 62.23 C ATOM 494 NE2 HIS A 28 -2.907 21.979 -26.765 1.00 2.13 N ATOM 0 H HIS A 28 1.479 17.752 -26.429 1.00 30.00 H new ATOM 0 HA HIS A 28 -1.266 17.761 -26.711 1.00 12.04 H new ATOM 0 HB2 HIS A 28 0.387 19.572 -25.878 1.00 23.34 H new ATOM 0 HB3 HIS A 28 0.546 20.039 -27.559 1.00 23.34 H new ATOM 0 HD2 HIS A 28 -0.910 22.361 -27.588 1.00 25.33 H new ATOM 0 HE1 HIS A 28 -4.455 20.843 -25.819 1.00 62.23 H new ATOM 0 HE2 HIS A 28 -3.381 22.867 -26.928 1.00 2.13 H new ATOM 502 N ALA A 29 -1.925 18.555 -29.109 1.00 52.03 N ATOM 503 CA ALA A 29 -2.358 18.566 -30.501 1.00 44.22 C ATOM 504 C ALA A 29 -1.623 19.641 -31.296 1.00 20.33 C ATOM 505 O ALA A 29 -2.036 20.800 -31.320 1.00 40.31 O ATOM 506 CB ALA A 29 -3.862 18.781 -30.585 1.00 24.11 C ATOM 0 H ALA A 29 -2.609 18.930 -28.452 1.00 52.03 H new ATOM 0 HA ALA A 29 -2.116 17.597 -30.938 1.00 44.22 H new ATOM 0 HB1 ALA A 29 -4.171 18.787 -31.630 1.00 24.11 H new ATOM 0 HB2 ALA A 29 -4.375 17.975 -30.060 1.00 24.11 H new ATOM 0 HB3 ALA A 29 -4.119 19.735 -30.125 1.00 24.11 H new ATOM 512 N PHE A 30 -0.531 19.248 -31.944 1.00 54.11 N ATOM 513 CA PHE A 30 0.262 20.179 -32.738 1.00 61.45 C ATOM 514 C PHE A 30 -0.612 20.911 -33.752 1.00 71.02 C ATOM 515 O PHE A 30 -0.428 22.102 -33.999 1.00 11.35 O ATOM 516 CB PHE A 30 1.387 19.435 -33.461 1.00 71.44 C ATOM 517 CG PHE A 30 2.509 20.329 -33.905 1.00 51.11 C ATOM 518 CD1 PHE A 30 3.543 20.647 -33.039 1.00 53.22 C ATOM 519 CD2 PHE A 30 2.529 20.852 -35.188 1.00 4.31 C ATOM 520 CE1 PHE A 30 4.577 21.470 -33.444 1.00 70.25 C ATOM 521 CE2 PHE A 30 3.561 21.675 -35.599 1.00 1.02 C ATOM 522 CZ PHE A 30 4.585 21.985 -34.726 1.00 5.23 C ATOM 0 H PHE A 30 -0.176 18.292 -31.935 1.00 54.11 H new ATOM 0 HA PHE A 30 0.697 20.915 -32.062 1.00 61.45 H new ATOM 0 HB2 PHE A 30 1.786 18.666 -32.800 1.00 71.44 H new ATOM 0 HB3 PHE A 30 0.974 18.925 -34.331 1.00 71.44 H new ATOM 0 HD1 PHE A 30 3.541 20.247 -32.036 1.00 53.22 H new ATOM 0 HD2 PHE A 30 1.730 20.614 -35.874 1.00 4.31 H new ATOM 0 HE1 PHE A 30 5.377 21.710 -32.760 1.00 70.25 H new ATOM 0 HE2 PHE A 30 3.566 22.075 -36.602 1.00 1.02 H new ATOM 0 HZ PHE A 30 5.391 22.629 -35.045 1.00 5.23 H new TER 532 PHE A 30