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 -79:sc= 0.349 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= -0.265 X(o=-0.26,f=-0.26) 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 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.0947 K(o=-0.095,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.045 6.650 1.575 1.00 33.31 N ATOM 2 CA GLY A 1 -2.820 7.461 2.496 1.00 24.23 C ATOM 3 C GLY A 1 -4.301 7.446 2.177 1.00 14.12 C ATOM 4 O GLY A 1 -4.935 6.390 2.190 1.00 52.52 O ATOM 0 H1 GLY A 1 -1.039 6.694 1.836 1.00 33.31 H new ATOM 0 H2 GLY A 1 -2.372 5.664 1.621 1.00 33.31 H new ATOM 0 H3 GLY A 1 -2.167 7.011 0.607 1.00 33.31 H new ATOM 0 HA2 GLY A 1 -2.667 7.098 3.512 1.00 24.23 H new ATOM 0 HA3 GLY A 1 -2.456 8.488 2.466 1.00 24.23 H new ATOM 8 N ILE A 2 -4.855 8.620 1.892 1.00 32.21 N ATOM 9 CA ILE A 2 -6.272 8.737 1.569 1.00 3.22 C ATOM 10 C ILE A 2 -6.517 8.509 0.082 1.00 72.04 C ATOM 11 O ILE A 2 -5.606 8.640 -0.736 1.00 1.54 O ATOM 12 CB ILE A 2 -6.826 10.119 1.964 1.00 74.25 C ATOM 13 CG1 ILE A 2 -6.284 10.539 3.331 1.00 42.10 C ATOM 14 CG2 ILE A 2 -8.348 10.095 1.976 1.00 64.13 C ATOM 15 CD1 ILE A 2 -6.626 9.570 4.441 1.00 73.02 C ATOM 0 H ILE A 2 -4.345 9.503 1.878 1.00 32.21 H new ATOM 0 HA ILE A 2 -6.792 7.969 2.142 1.00 3.22 H new ATOM 0 HB ILE A 2 -6.499 10.850 1.225 1.00 74.25 H new ATOM 0 HG12 ILE A 2 -5.200 10.639 3.268 1.00 42.10 H new ATOM 0 HG13 ILE A 2 -6.681 11.522 3.583 1.00 42.10 H new ATOM 0 HG21 ILE A 2 -8.725 11.078 2.257 1.00 64.13 H new ATOM 0 HG22 ILE A 2 -8.716 9.835 0.983 1.00 64.13 H new ATOM 0 HG23 ILE A 2 -8.695 9.354 2.696 1.00 64.13 H new ATOM 0 HD11 ILE A 2 -6.210 9.932 5.381 1.00 73.02 H new ATOM 0 HD12 ILE A 2 -7.709 9.488 4.532 1.00 73.02 H new ATOM 0 HD13 ILE A 2 -6.206 8.591 4.211 1.00 73.02 H new ATOM 27 N ARG A 3 -7.755 8.168 -0.263 1.00 3.01 N ATOM 28 CA ARG A 3 -8.121 7.922 -1.653 1.00 4.25 C ATOM 29 C ARG A 3 -8.231 9.233 -2.426 1.00 1.02 C ATOM 30 O ARG A 3 -7.696 9.364 -3.527 1.00 62.41 O ATOM 31 CB ARG A 3 -9.446 7.161 -1.726 1.00 44.13 C ATOM 32 CG ARG A 3 -9.576 6.283 -2.960 1.00 42.22 C ATOM 33 CD ARG A 3 -10.850 5.453 -2.922 1.00 5.45 C ATOM 34 NE ARG A 3 -12.045 6.279 -3.064 1.00 55.33 N ATOM 35 CZ ARG A 3 -13.281 5.818 -2.904 1.00 62.24 C ATOM 36 NH1 ARG A 3 -13.481 4.544 -2.598 1.00 34.45 N ATOM 37 NH2 ARG A 3 -14.319 6.632 -3.051 1.00 25.40 N ATOM 0 H ARG A 3 -8.521 8.056 0.401 1.00 3.01 H new ATOM 0 HA ARG A 3 -7.337 7.317 -2.108 1.00 4.25 H new ATOM 0 HB2 ARG A 3 -9.548 6.540 -0.836 1.00 44.13 H new ATOM 0 HB3 ARG A 3 -10.268 7.877 -1.711 1.00 44.13 H new ATOM 0 HG2 ARG A 3 -9.574 6.907 -3.854 1.00 42.22 H new ATOM 0 HG3 ARG A 3 -8.712 5.622 -3.030 1.00 42.22 H new ATOM 0 HD2 ARG A 3 -10.824 4.712 -3.721 1.00 5.45 H new ATOM 0 HD3 ARG A 3 -10.898 4.905 -1.981 1.00 5.45 H new ATOM 0 HE ARG A 3 -11.925 7.264 -3.299 1.00 55.33 H new ATOM 0 HH11 ARG A 3 -12.685 3.916 -2.485 1.00 34.45 H new ATOM 0 HH12 ARG A 3 -14.430 4.192 -2.476 1.00 34.45 H new ATOM 0 HH21 ARG A 3 -14.169 7.613 -3.287 1.00 25.40 H new ATOM 0 HH22 ARG A 3 -15.267 6.277 -2.928 1.00 25.40 H new ATOM 51 N CYS A 4 -8.929 10.201 -1.842 1.00 1.41 N ATOM 52 CA CYS A 4 -9.111 11.502 -2.475 1.00 71.11 C ATOM 53 C CYS A 4 -8.354 12.587 -1.716 1.00 4.42 C ATOM 54 O CYS A 4 -8.008 12.434 -0.544 1.00 52.30 O ATOM 55 CB CYS A 4 -10.598 11.855 -2.544 1.00 11.22 C ATOM 56 SG CYS A 4 -11.465 11.146 -3.981 1.00 11.34 S ATOM 0 H CYS A 4 -9.378 10.109 -0.931 1.00 1.41 H new ATOM 0 HA CYS A 4 -8.710 11.445 -3.487 1.00 71.11 H new ATOM 0 HB2 CYS A 4 -11.085 11.509 -1.632 1.00 11.22 H new ATOM 0 HB3 CYS A 4 -10.702 12.940 -2.569 1.00 11.22 H new ATOM 61 N PRO A 5 -8.089 13.712 -2.398 1.00 60.50 N ATOM 62 CA PRO A 5 -7.371 14.845 -1.808 1.00 2.10 C ATOM 63 C PRO A 5 -8.197 15.566 -0.748 1.00 44.32 C ATOM 64 O PRO A 5 -8.732 16.648 -0.993 1.00 31.42 O ATOM 65 CB PRO A 5 -7.116 15.765 -3.005 1.00 23.05 C ATOM 66 CG PRO A 5 -8.194 15.430 -3.977 1.00 24.33 C ATOM 67 CD PRO A 5 -8.471 13.963 -3.798 1.00 20.32 C ATOM 0 HA PRO A 5 -6.463 14.530 -1.294 1.00 2.10 H new ATOM 0 HB2 PRO A 5 -7.158 16.814 -2.714 1.00 23.05 H new ATOM 0 HB3 PRO A 5 -6.129 15.592 -3.434 1.00 23.05 H new ATOM 0 HG2 PRO A 5 -9.089 16.022 -3.787 1.00 24.33 H new ATOM 0 HG3 PRO A 5 -7.880 15.646 -4.998 1.00 24.33 H new ATOM 0 HD2 PRO A 5 -9.520 13.727 -3.977 1.00 20.32 H new ATOM 0 HD3 PRO A 5 -7.886 13.356 -4.489 1.00 20.32 H new ATOM 75 N LYS A 6 -8.296 14.961 0.431 1.00 42.43 N ATOM 76 CA LYS A 6 -9.055 15.546 1.530 1.00 41.13 C ATOM 77 C LYS A 6 -10.458 15.937 1.075 1.00 24.50 C ATOM 78 O LYS A 6 -10.835 17.107 1.130 1.00 63.02 O ATOM 79 CB LYS A 6 -8.327 16.773 2.084 1.00 61.03 C ATOM 80 CG LYS A 6 -6.969 16.454 2.686 1.00 15.21 C ATOM 81 CD LYS A 6 -6.621 17.411 3.814 1.00 53.11 C ATOM 82 CE LYS A 6 -6.416 18.828 3.300 1.00 73.34 C ATOM 83 NZ LYS A 6 -4.979 19.219 3.309 1.00 34.31 N ATOM 0 H LYS A 6 -7.860 14.065 0.650 1.00 42.43 H new ATOM 0 HA LYS A 6 -9.143 14.797 2.317 1.00 41.13 H new ATOM 0 HB2 LYS A 6 -8.198 17.501 1.283 1.00 61.03 H new ATOM 0 HB3 LYS A 6 -8.951 17.243 2.844 1.00 61.03 H new ATOM 0 HG2 LYS A 6 -6.968 15.431 3.062 1.00 15.21 H new ATOM 0 HG3 LYS A 6 -6.204 16.510 1.911 1.00 15.21 H new ATOM 0 HD2 LYS A 6 -7.418 17.404 4.557 1.00 53.11 H new ATOM 0 HD3 LYS A 6 -5.715 17.070 4.315 1.00 53.11 H new ATOM 0 HE2 LYS A 6 -6.807 18.907 2.286 1.00 73.34 H new ATOM 0 HE3 LYS A 6 -6.986 19.524 3.916 1.00 73.34 H new ATOM 0 HZ1 LYS A 6 -4.881 20.191 2.952 1.00 34.31 H new ATOM 0 HZ2 LYS A 6 -4.612 19.169 4.281 1.00 34.31 H new ATOM 0 HZ3 LYS A 6 -4.439 18.571 2.701 1.00 34.31 H new ATOM 97 N SER A 7 -11.226 14.949 0.628 1.00 72.33 N ATOM 98 CA SER A 7 -12.587 15.190 0.161 1.00 23.25 C ATOM 99 C SER A 7 -13.239 13.892 -0.306 1.00 3.10 C ATOM 100 O SER A 7 -12.781 13.264 -1.260 1.00 71.43 O ATOM 101 CB SER A 7 -12.585 16.212 -0.977 1.00 24.20 C ATOM 102 OG SER A 7 -11.492 15.997 -1.854 1.00 32.54 O ATOM 0 H SER A 7 -10.930 13.974 0.579 1.00 72.33 H new ATOM 0 HA SER A 7 -13.166 15.587 0.995 1.00 23.25 H new ATOM 0 HB2 SER A 7 -13.520 16.144 -1.533 1.00 24.20 H new ATOM 0 HB3 SER A 7 -12.532 17.220 -0.565 1.00 24.20 H new ATOM 0 HG SER A 7 -10.675 16.364 -1.455 1.00 32.54 H new ATOM 108 N TRP A 8 -14.310 13.498 0.373 1.00 25.24 N ATOM 109 CA TRP A 8 -15.026 12.275 0.028 1.00 24.25 C ATOM 110 C TRP A 8 -16.031 12.529 -1.089 1.00 50.40 C ATOM 111 O TRP A 8 -17.239 12.396 -0.893 1.00 53.23 O ATOM 112 CB TRP A 8 -15.742 11.715 1.258 1.00 32.13 C ATOM 113 CG TRP A 8 -14.840 10.937 2.168 1.00 35.22 C ATOM 114 CD1 TRP A 8 -13.530 11.202 2.447 1.00 51.24 C ATOM 115 CD2 TRP A 8 -15.183 9.765 2.917 1.00 45.40 C ATOM 116 NE1 TRP A 8 -13.037 10.266 3.323 1.00 1.24 N ATOM 117 CE2 TRP A 8 -14.031 9.374 3.628 1.00 40.40 C ATOM 118 CE3 TRP A 8 -16.350 9.010 3.058 1.00 63.12 C ATOM 119 CZ2 TRP A 8 -14.015 8.262 4.464 1.00 31.54 C ATOM 120 CZ3 TRP A 8 -16.332 7.905 3.888 1.00 11.51 C ATOM 121 CH2 TRP A 8 -15.172 7.540 4.583 1.00 2.14 C ATOM 0 H TRP A 8 -14.702 14.007 1.165 1.00 25.24 H new ATOM 0 HA TRP A 8 -14.298 11.544 -0.324 1.00 24.25 H new ATOM 0 HB2 TRP A 8 -16.187 12.538 1.817 1.00 32.13 H new ATOM 0 HB3 TRP A 8 -16.560 11.072 0.932 1.00 32.13 H new ATOM 0 HD1 TRP A 8 -12.964 12.027 2.039 1.00 51.24 H new ATOM 0 HE1 TRP A 8 -12.085 10.239 3.688 1.00 1.24 H new ATOM 0 HE3 TRP A 8 -17.250 9.285 2.528 1.00 63.12 H new ATOM 0 HZ2 TRP A 8 -13.121 7.978 5.000 1.00 31.54 H new ATOM 0 HZ3 TRP A 8 -17.228 7.313 4.003 1.00 11.51 H new ATOM 0 HH2 TRP A 8 -15.191 6.672 5.225 1.00 2.14 H new ATOM 132 N LYS A 9 -15.525 12.896 -2.262 1.00 15.22 N ATOM 133 CA LYS A 9 -16.379 13.168 -3.412 1.00 51.21 C ATOM 134 C LYS A 9 -15.651 12.857 -4.716 1.00 2.23 C ATOM 135 O LYS A 9 -15.926 11.849 -5.367 1.00 40.23 O ATOM 136 CB LYS A 9 -16.830 14.631 -3.404 1.00 32.40 C ATOM 137 CG LYS A 9 -17.946 14.917 -2.414 1.00 3.52 C ATOM 138 CD LYS A 9 -18.821 16.069 -2.879 1.00 34.13 C ATOM 139 CE LYS A 9 -20.244 15.609 -3.158 1.00 52.51 C ATOM 140 NZ LYS A 9 -20.801 16.244 -4.385 1.00 60.20 N ATOM 0 H LYS A 9 -14.528 13.012 -2.441 1.00 15.22 H new ATOM 0 HA LYS A 9 -17.255 12.523 -3.343 1.00 51.21 H new ATOM 0 HB2 LYS A 9 -15.975 15.265 -3.168 1.00 32.40 H new ATOM 0 HB3 LYS A 9 -17.164 14.905 -4.405 1.00 32.40 H new ATOM 0 HG2 LYS A 9 -18.557 14.024 -2.285 1.00 3.52 H new ATOM 0 HG3 LYS A 9 -17.518 15.154 -1.440 1.00 3.52 H new ATOM 0 HD2 LYS A 9 -18.832 16.849 -2.118 1.00 34.13 H new ATOM 0 HD3 LYS A 9 -18.396 16.509 -3.781 1.00 34.13 H new ATOM 0 HE2 LYS A 9 -20.260 14.525 -3.271 1.00 52.51 H new ATOM 0 HE3 LYS A 9 -20.878 15.850 -2.305 1.00 52.51 H new ATOM 0 HZ1 LYS A 9 -21.772 15.905 -4.541 1.00 60.20 H new ATOM 0 HZ2 LYS A 9 -20.810 17.277 -4.268 1.00 60.20 H new ATOM 0 HZ3 LYS A 9 -20.211 15.993 -5.204 1.00 60.20 H new ATOM 154 N CYS A 10 -14.720 13.728 -5.090 1.00 65.13 N ATOM 155 CA CYS A 10 -13.950 13.546 -6.315 1.00 54.23 C ATOM 156 C CYS A 10 -14.869 13.502 -7.533 1.00 11.31 C ATOM 157 O CYS A 10 -15.147 12.433 -8.077 1.00 44.55 O ATOM 158 CB CYS A 10 -13.126 12.260 -6.238 1.00 64.14 C ATOM 159 SG CYS A 10 -11.491 12.470 -5.463 1.00 2.23 S ATOM 0 H CYS A 10 -14.480 14.567 -4.562 1.00 65.13 H new ATOM 0 HA CYS A 10 -13.276 14.396 -6.420 1.00 54.23 H new ATOM 0 HB2 CYS A 10 -13.689 11.514 -5.677 1.00 64.14 H new ATOM 0 HB3 CYS A 10 -12.991 11.867 -7.246 1.00 64.14 H new ATOM 164 N LYS A 11 -15.338 14.671 -7.956 1.00 12.45 N ATOM 165 CA LYS A 11 -16.224 14.769 -9.109 1.00 74.13 C ATOM 166 C LYS A 11 -15.636 14.036 -10.311 1.00 2.42 C ATOM 167 O LYS A 11 -14.427 14.072 -10.541 1.00 14.44 O ATOM 168 CB LYS A 11 -16.473 16.236 -9.465 1.00 2.51 C ATOM 169 CG LYS A 11 -17.698 16.827 -8.789 1.00 74.14 C ATOM 170 CD LYS A 11 -18.618 17.502 -9.793 1.00 45.34 C ATOM 171 CE LYS A 11 -18.296 18.982 -9.936 1.00 41.00 C ATOM 172 NZ LYS A 11 -18.490 19.460 -11.333 1.00 71.31 N ATOM 0 H LYS A 11 -15.119 15.565 -7.516 1.00 12.45 H new ATOM 0 HA LYS A 11 -17.172 14.300 -8.847 1.00 74.13 H new ATOM 0 HB2 LYS A 11 -15.597 16.822 -9.187 1.00 2.51 H new ATOM 0 HB3 LYS A 11 -16.586 16.325 -10.545 1.00 2.51 H new ATOM 0 HG2 LYS A 11 -18.242 16.040 -8.267 1.00 74.14 H new ATOM 0 HG3 LYS A 11 -17.386 17.551 -8.036 1.00 74.14 H new ATOM 0 HD2 LYS A 11 -18.523 17.012 -10.762 1.00 45.34 H new ATOM 0 HD3 LYS A 11 -19.654 17.383 -9.476 1.00 45.34 H new ATOM 0 HE2 LYS A 11 -18.931 19.558 -9.264 1.00 41.00 H new ATOM 0 HE3 LYS A 11 -17.265 19.160 -9.631 1.00 41.00 H new ATOM 0 HZ1 LYS A 11 -18.260 20.473 -11.388 1.00 71.31 H new ATOM 0 HZ2 LYS A 11 -17.865 18.928 -11.972 1.00 71.31 H new ATOM 0 HZ3 LYS A 11 -19.480 19.314 -11.616 1.00 71.31 H new ATOM 186 N ALA A 12 -16.498 13.374 -11.075 1.00 32.33 N ATOM 187 CA ALA A 12 -16.064 12.636 -12.254 1.00 44.04 C ATOM 188 C ALA A 12 -15.211 13.512 -13.166 1.00 73.14 C ATOM 189 O ALA A 12 -14.215 13.056 -13.728 1.00 74.25 O ATOM 190 CB ALA A 12 -17.267 12.096 -13.012 1.00 54.03 C ATOM 0 H ALA A 12 -17.502 13.334 -10.898 1.00 32.33 H new ATOM 0 HA ALA A 12 -15.452 11.797 -11.922 1.00 44.04 H new ATOM 0 HB1 ALA A 12 -16.927 11.547 -13.890 1.00 54.03 H new ATOM 0 HB2 ALA A 12 -17.835 11.429 -12.364 1.00 54.03 H new ATOM 0 HB3 ALA A 12 -17.902 12.925 -13.325 1.00 54.03 H new ATOM 196 N PHE A 13 -15.609 14.772 -13.310 1.00 20.23 N ATOM 197 CA PHE A 13 -14.882 15.711 -14.155 1.00 51.44 C ATOM 198 C PHE A 13 -13.423 15.816 -13.722 1.00 43.43 C ATOM 199 O PHE A 13 -12.513 15.465 -14.474 1.00 1.51 O ATOM 200 CB PHE A 13 -15.541 17.091 -14.105 1.00 14.32 C ATOM 201 CG PHE A 13 -15.165 17.978 -15.257 1.00 4.31 C ATOM 202 CD1 PHE A 13 -15.303 17.536 -16.563 1.00 11.22 C ATOM 203 CD2 PHE A 13 -14.673 19.254 -15.034 1.00 45.11 C ATOM 204 CE1 PHE A 13 -14.956 18.350 -17.625 1.00 14.25 C ATOM 205 CE2 PHE A 13 -14.325 20.073 -16.092 1.00 25.10 C ATOM 206 CZ PHE A 13 -14.468 19.620 -17.389 1.00 3.50 C ATOM 0 H PHE A 13 -16.431 15.166 -12.852 1.00 20.23 H new ATOM 0 HA PHE A 13 -14.913 15.338 -15.179 1.00 51.44 H new ATOM 0 HB2 PHE A 13 -16.624 16.967 -14.091 1.00 14.32 H new ATOM 0 HB3 PHE A 13 -15.264 17.583 -13.173 1.00 14.32 H new ATOM 0 HD1 PHE A 13 -15.686 16.544 -16.753 1.00 11.22 H new ATOM 0 HD2 PHE A 13 -14.560 19.613 -14.022 1.00 45.11 H new ATOM 0 HE1 PHE A 13 -15.066 17.993 -18.638 1.00 14.25 H new ATOM 0 HE2 PHE A 13 -13.942 21.065 -15.905 1.00 25.10 H new ATOM 0 HZ PHE A 13 -14.198 20.258 -18.217 1.00 3.50 H new ATOM 216 N LYS A 14 -13.207 16.303 -12.505 1.00 22.42 N ATOM 217 CA LYS A 14 -11.859 16.454 -11.969 1.00 13.32 C ATOM 218 C LYS A 14 -11.109 15.127 -12.001 1.00 25.14 C ATOM 219 O LYS A 14 -9.920 15.084 -12.316 1.00 3.12 O ATOM 220 CB LYS A 14 -11.915 16.986 -10.535 1.00 54.51 C ATOM 221 CG LYS A 14 -10.609 17.600 -10.062 1.00 62.14 C ATOM 222 CD LYS A 14 -10.401 18.988 -10.645 1.00 73.22 C ATOM 223 CE LYS A 14 -8.973 19.470 -10.442 1.00 70.21 C ATOM 224 NZ LYS A 14 -8.895 20.954 -10.357 1.00 55.51 N ATOM 0 H LYS A 14 -13.948 16.600 -11.871 1.00 22.42 H new ATOM 0 HA LYS A 14 -11.324 17.169 -12.595 1.00 13.32 H new ATOM 0 HB2 LYS A 14 -12.705 17.734 -10.465 1.00 54.51 H new ATOM 0 HB3 LYS A 14 -12.187 16.171 -9.864 1.00 54.51 H new ATOM 0 HG2 LYS A 14 -10.606 17.658 -8.974 1.00 62.14 H new ATOM 0 HG3 LYS A 14 -9.778 16.956 -10.349 1.00 62.14 H new ATOM 0 HD2 LYS A 14 -10.634 18.975 -11.710 1.00 73.22 H new ATOM 0 HD3 LYS A 14 -11.092 19.688 -10.176 1.00 73.22 H new ATOM 0 HE2 LYS A 14 -8.568 19.032 -9.529 1.00 70.21 H new ATOM 0 HE3 LYS A 14 -8.351 19.120 -11.266 1.00 70.21 H new ATOM 0 HZ1 LYS A 14 -7.905 21.242 -10.219 1.00 55.51 H new ATOM 0 HZ2 LYS A 14 -9.257 21.372 -11.238 1.00 55.51 H new ATOM 0 HZ3 LYS A 14 -9.468 21.286 -9.555 1.00 55.51 H new ATOM 238 N GLN A 15 -11.811 14.047 -11.674 1.00 21.05 N ATOM 239 CA GLN A 15 -11.210 12.719 -11.666 1.00 24.32 C ATOM 240 C GLN A 15 -10.562 12.406 -13.011 1.00 54.30 C ATOM 241 O GLN A 15 -9.445 11.894 -13.069 1.00 24.42 O ATOM 242 CB GLN A 15 -12.264 11.660 -11.336 1.00 3.53 C ATOM 243 CG GLN A 15 -12.569 11.549 -9.851 1.00 35.12 C ATOM 244 CD GLN A 15 -11.865 10.377 -9.196 1.00 71.23 C ATOM 245 OE1 GLN A 15 -12.472 9.336 -8.944 1.00 22.54 O ATOM 246 NE2 GLN A 15 -10.577 10.540 -8.918 1.00 50.21 N ATOM 0 H GLN A 15 -12.796 14.066 -11.411 1.00 21.05 H new ATOM 0 HA GLN A 15 -10.437 12.703 -10.898 1.00 24.32 H new ATOM 0 HB2 GLN A 15 -13.184 11.896 -11.871 1.00 3.53 H new ATOM 0 HB3 GLN A 15 -11.922 10.692 -11.702 1.00 3.53 H new ATOM 0 HG2 GLN A 15 -12.271 12.471 -9.353 1.00 35.12 H new ATOM 0 HG3 GLN A 15 -13.645 11.445 -9.712 1.00 35.12 H new ATOM 0 HE21 GLN A 15 -10.114 11.420 -9.144 1.00 50.21 H new ATOM 0 HE22 GLN A 15 -10.051 9.785 -8.478 1.00 50.21 H new ATOM 255 N ARG A 16 -11.272 12.718 -14.090 1.00 53.23 N ATOM 256 CA ARG A 16 -10.767 12.469 -15.435 1.00 54.21 C ATOM 257 C ARG A 16 -9.664 13.461 -15.794 1.00 74.40 C ATOM 258 O ARG A 16 -8.637 13.085 -16.359 1.00 53.02 O ATOM 259 CB ARG A 16 -11.904 12.563 -16.455 1.00 42.00 C ATOM 260 CG ARG A 16 -12.406 11.211 -16.934 1.00 23.42 C ATOM 261 CD ARG A 16 -13.556 10.708 -16.076 1.00 30.42 C ATOM 262 NE ARG A 16 -14.851 11.162 -16.575 1.00 41.41 N ATOM 263 CZ ARG A 16 -16.008 10.613 -16.225 1.00 31.54 C ATOM 264 NH1 ARG A 16 -16.032 9.593 -15.377 1.00 3.31 N ATOM 265 NH2 ARG A 16 -17.145 11.082 -16.722 1.00 10.52 N ATOM 0 H ARG A 16 -12.198 13.144 -14.059 1.00 53.23 H new ATOM 0 HA ARG A 16 -10.349 11.463 -15.459 1.00 54.21 H new ATOM 0 HB2 ARG A 16 -12.734 13.113 -16.011 1.00 42.00 H new ATOM 0 HB3 ARG A 16 -11.563 13.140 -17.315 1.00 42.00 H new ATOM 0 HG2 ARG A 16 -12.732 11.289 -17.971 1.00 23.42 H new ATOM 0 HG3 ARG A 16 -11.590 10.489 -16.910 1.00 23.42 H new ATOM 0 HD2 ARG A 16 -13.539 9.618 -16.050 1.00 30.42 H new ATOM 0 HD3 ARG A 16 -13.421 11.053 -15.051 1.00 30.42 H new ATOM 0 HE ARG A 16 -14.868 11.945 -17.229 1.00 41.41 H new ATOM 0 HH11 ARG A 16 -15.160 9.229 -14.992 1.00 3.31 H new ATOM 0 HH12 ARG A 16 -16.922 9.173 -15.110 1.00 3.31 H new ATOM 0 HH21 ARG A 16 -17.131 11.866 -17.374 1.00 10.52 H new ATOM 0 HH22 ARG A 16 -18.033 10.659 -16.452 1.00 10.52 H new ATOM 279 N VAL A 17 -9.885 14.729 -15.462 1.00 63.11 N ATOM 280 CA VAL A 17 -8.910 15.774 -15.749 1.00 2.54 C ATOM 281 C VAL A 17 -7.528 15.394 -15.230 1.00 44.11 C ATOM 282 O VAL A 17 -6.515 15.649 -15.884 1.00 72.30 O ATOM 283 CB VAL A 17 -9.328 17.119 -15.124 1.00 35.42 C ATOM 284 CG1 VAL A 17 -8.284 18.188 -15.408 1.00 34.25 C ATOM 285 CG2 VAL A 17 -10.694 17.544 -15.642 1.00 41.20 C ATOM 0 H VAL A 17 -10.730 15.057 -14.994 1.00 63.11 H new ATOM 0 HA VAL A 17 -8.871 15.881 -16.833 1.00 2.54 H new ATOM 0 HB VAL A 17 -9.397 16.992 -14.044 1.00 35.42 H new ATOM 0 HG11 VAL A 17 -8.597 19.131 -14.959 1.00 34.25 H new ATOM 0 HG12 VAL A 17 -7.327 17.884 -14.984 1.00 34.25 H new ATOM 0 HG13 VAL A 17 -8.179 18.317 -16.485 1.00 34.25 H new ATOM 0 HG21 VAL A 17 -10.974 18.496 -15.191 1.00 41.20 H new ATOM 0 HG22 VAL A 17 -10.654 17.654 -16.726 1.00 41.20 H new ATOM 0 HG23 VAL A 17 -11.434 16.787 -15.381 1.00 41.20 H new ATOM 295 N LEU A 18 -7.492 14.783 -14.051 1.00 62.33 N ATOM 296 CA LEU A 18 -6.233 14.366 -13.444 1.00 22.44 C ATOM 297 C LEU A 18 -5.406 13.535 -14.420 1.00 3.41 C ATOM 298 O LEU A 18 -4.197 13.732 -14.550 1.00 72.33 O ATOM 299 CB LEU A 18 -6.500 13.560 -12.171 1.00 12.31 C ATOM 300 CG LEU A 18 -5.286 13.285 -11.283 1.00 61.03 C ATOM 301 CD1 LEU A 18 -5.210 14.300 -10.153 1.00 22.50 C ATOM 302 CD2 LEU A 18 -5.341 11.869 -10.729 1.00 22.03 C ATOM 0 H LEU A 18 -8.320 14.565 -13.496 1.00 62.33 H new ATOM 0 HA LEU A 18 -5.668 15.262 -13.188 1.00 22.44 H new ATOM 0 HB2 LEU A 18 -7.245 14.091 -11.579 1.00 12.31 H new ATOM 0 HB3 LEU A 18 -6.941 12.605 -12.456 1.00 12.31 H new ATOM 0 HG LEU A 18 -4.386 13.381 -11.890 1.00 61.03 H new ATOM 0 HD11 LEU A 18 -4.340 14.088 -9.532 1.00 22.50 H new ATOM 0 HD12 LEU A 18 -5.123 15.303 -10.570 1.00 22.50 H new ATOM 0 HD13 LEU A 18 -6.113 14.237 -9.546 1.00 22.50 H new ATOM 0 HD21 LEU A 18 -4.469 11.691 -10.099 1.00 22.03 H new ATOM 0 HD22 LEU A 18 -6.248 11.745 -10.137 1.00 22.03 H new ATOM 0 HD23 LEU A 18 -5.345 11.156 -11.553 1.00 22.03 H new ATOM 314 N LYS A 19 -6.065 12.608 -15.106 1.00 41.01 N ATOM 315 CA LYS A 19 -5.393 11.749 -16.074 1.00 43.40 C ATOM 316 C LYS A 19 -5.277 12.442 -17.428 1.00 54.11 C ATOM 317 O LYS A 19 -4.303 12.246 -18.155 1.00 53.20 O ATOM 318 CB LYS A 19 -6.150 10.429 -16.228 1.00 34.43 C ATOM 319 CG LYS A 19 -5.328 9.327 -16.874 1.00 1.23 C ATOM 320 CD LYS A 19 -6.209 8.197 -17.379 1.00 63.11 C ATOM 321 CE LYS A 19 -5.395 7.140 -18.109 1.00 64.41 C ATOM 322 NZ LYS A 19 -5.032 7.572 -19.487 1.00 51.31 N ATOM 0 H LYS A 19 -7.065 12.432 -15.010 1.00 41.01 H new ATOM 0 HA LYS A 19 -4.389 11.543 -15.704 1.00 43.40 H new ATOM 0 HB2 LYS A 19 -6.483 10.094 -15.245 1.00 34.43 H new ATOM 0 HB3 LYS A 19 -7.045 10.601 -16.826 1.00 34.43 H new ATOM 0 HG2 LYS A 19 -4.753 9.739 -17.703 1.00 1.23 H new ATOM 0 HG3 LYS A 19 -4.611 8.936 -16.152 1.00 1.23 H new ATOM 0 HD2 LYS A 19 -6.732 7.739 -16.540 1.00 63.11 H new ATOM 0 HD3 LYS A 19 -6.970 8.599 -18.048 1.00 63.11 H new ATOM 0 HE2 LYS A 19 -4.487 6.927 -17.544 1.00 64.41 H new ATOM 0 HE3 LYS A 19 -5.965 6.212 -18.158 1.00 64.41 H new ATOM 0 HZ1 LYS A 19 -4.478 6.824 -19.951 1.00 51.31 H new ATOM 0 HZ2 LYS A 19 -5.898 7.751 -20.034 1.00 51.31 H new ATOM 0 HZ3 LYS A 19 -4.466 8.443 -19.440 1.00 51.31 H new ATOM 336 N ARG A 20 -6.277 13.253 -17.760 1.00 3.12 N ATOM 337 CA ARG A 20 -6.286 13.975 -19.026 1.00 75.14 C ATOM 338 C ARG A 20 -4.994 14.764 -19.213 1.00 23.24 C ATOM 339 O ARG A 20 -4.396 14.752 -20.290 1.00 31.13 O ATOM 340 CB ARG A 20 -7.487 14.921 -19.090 1.00 33.44 C ATOM 341 CG ARG A 20 -7.512 15.792 -20.335 1.00 24.31 C ATOM 342 CD ARG A 20 -8.868 15.746 -21.020 1.00 73.45 C ATOM 343 NE ARG A 20 -9.184 17.002 -21.694 1.00 51.41 N ATOM 344 CZ ARG A 20 -10.347 17.245 -22.289 1.00 3.53 C ATOM 345 NH1 ARG A 20 -11.299 16.323 -22.293 1.00 22.23 N ATOM 346 NH2 ARG A 20 -10.559 18.414 -22.881 1.00 31.14 N ATOM 0 H ARG A 20 -7.091 13.426 -17.170 1.00 3.12 H new ATOM 0 HA ARG A 20 -6.364 13.244 -19.831 1.00 75.14 H new ATOM 0 HB2 ARG A 20 -8.404 14.333 -19.050 1.00 33.44 H new ATOM 0 HB3 ARG A 20 -7.481 15.562 -18.209 1.00 33.44 H new ATOM 0 HG2 ARG A 20 -7.274 16.821 -20.065 1.00 24.31 H new ATOM 0 HG3 ARG A 20 -6.741 15.458 -21.029 1.00 24.31 H new ATOM 0 HD2 ARG A 20 -8.880 14.932 -21.745 1.00 73.45 H new ATOM 0 HD3 ARG A 20 -9.640 15.527 -20.282 1.00 73.45 H new ATOM 0 HE ARG A 20 -8.473 17.733 -21.709 1.00 51.41 H new ATOM 0 HH11 ARG A 20 -11.140 15.424 -21.838 1.00 22.23 H new ATOM 0 HH12 ARG A 20 -12.191 16.513 -22.751 1.00 22.23 H new ATOM 0 HH21 ARG A 20 -9.829 19.126 -22.879 1.00 31.14 H new ATOM 0 HH22 ARG A 20 -11.452 18.600 -23.338 1.00 31.14 H new ATOM 360 N LEU A 21 -4.568 15.449 -18.157 1.00 63.13 N ATOM 361 CA LEU A 21 -3.346 16.244 -18.204 1.00 2.41 C ATOM 362 C LEU A 21 -2.165 15.402 -18.675 1.00 71.25 C ATOM 363 O LEU A 21 -1.264 15.900 -19.352 1.00 22.35 O ATOM 364 CB LEU A 21 -3.046 16.836 -16.826 1.00 13.45 C ATOM 365 CG LEU A 21 -2.947 18.361 -16.757 1.00 33.33 C ATOM 366 CD1 LEU A 21 -4.323 18.992 -16.907 1.00 4.21 C ATOM 367 CD2 LEU A 21 -2.299 18.795 -15.450 1.00 61.43 C ATOM 0 H LEU A 21 -5.051 15.470 -17.259 1.00 63.13 H new ATOM 0 HA LEU A 21 -3.498 17.055 -18.917 1.00 2.41 H new ATOM 0 HB2 LEU A 21 -3.825 16.511 -16.136 1.00 13.45 H new ATOM 0 HB3 LEU A 21 -2.107 16.414 -16.468 1.00 13.45 H new ATOM 0 HG LEU A 21 -2.321 18.703 -17.581 1.00 33.33 H new ATOM 0 HD11 LEU A 21 -4.233 20.077 -16.855 1.00 4.21 H new ATOM 0 HD12 LEU A 21 -4.750 18.709 -17.869 1.00 4.21 H new ATOM 0 HD13 LEU A 21 -4.973 18.643 -16.104 1.00 4.21 H new ATOM 0 HD21 LEU A 21 -2.237 19.883 -15.418 1.00 61.43 H new ATOM 0 HD22 LEU A 21 -2.899 18.441 -14.611 1.00 61.43 H new ATOM 0 HD23 LEU A 21 -1.297 18.372 -15.383 1.00 61.43 H new ATOM 379 N LEU A 22 -2.177 14.123 -18.317 1.00 31.24 N ATOM 380 CA LEU A 22 -1.108 13.209 -18.705 1.00 12.11 C ATOM 381 C LEU A 22 -1.260 12.781 -20.161 1.00 42.21 C ATOM 382 O LEU A 22 -0.355 12.975 -20.973 1.00 31.44 O ATOM 383 CB LEU A 22 -1.108 11.978 -17.797 1.00 41.01 C ATOM 384 CG LEU A 22 -0.438 12.150 -16.433 1.00 55.01 C ATOM 385 CD1 LEU A 22 1.017 12.558 -16.600 1.00 51.54 C ATOM 386 CD2 LEU A 22 -1.189 13.175 -15.596 1.00 52.41 C ATOM 0 H LEU A 22 -2.915 13.695 -17.758 1.00 31.24 H new ATOM 0 HA LEU A 22 -0.158 13.733 -18.596 1.00 12.11 H new ATOM 0 HB2 LEU A 22 -2.141 11.670 -17.636 1.00 41.01 H new ATOM 0 HB3 LEU A 22 -0.611 11.163 -18.323 1.00 41.01 H new ATOM 0 HG LEU A 22 -0.467 11.193 -15.912 1.00 55.01 H new ATOM 0 HD11 LEU A 22 1.477 12.676 -15.619 1.00 51.54 H new ATOM 0 HD12 LEU A 22 1.549 11.789 -17.160 1.00 51.54 H new ATOM 0 HD13 LEU A 22 1.070 13.503 -17.141 1.00 51.54 H new ATOM 0 HD21 LEU A 22 -0.698 13.285 -14.629 1.00 52.41 H new ATOM 0 HD22 LEU A 22 -1.192 14.135 -16.112 1.00 52.41 H new ATOM 0 HD23 LEU A 22 -2.216 12.841 -15.446 1.00 52.41 H new ATOM 398 N ALA A 23 -2.411 12.201 -20.485 1.00 64.31 N ATOM 399 CA ALA A 23 -2.683 11.749 -21.844 1.00 45.52 C ATOM 400 C ALA A 23 -2.406 12.857 -22.856 1.00 33.42 C ATOM 401 O ALA A 23 -1.873 12.604 -23.936 1.00 3.44 O ATOM 402 CB ALA A 23 -4.122 11.270 -21.963 1.00 43.21 C ATOM 0 H ALA A 23 -3.170 12.033 -19.825 1.00 64.31 H new ATOM 0 HA ALA A 23 -2.016 10.916 -22.064 1.00 45.52 H new ATOM 0 HB1 ALA A 23 -4.311 10.935 -22.983 1.00 43.21 H new ATOM 0 HB2 ALA A 23 -4.288 10.443 -21.273 1.00 43.21 H new ATOM 0 HB3 ALA A 23 -4.799 12.088 -21.718 1.00 43.21 H new ATOM 408 N MET A 24 -2.774 14.083 -22.499 1.00 22.00 N ATOM 409 CA MET A 24 -2.565 15.229 -23.377 1.00 24.34 C ATOM 410 C MET A 24 -1.102 15.663 -23.364 1.00 54.12 C ATOM 411 O MET A 24 -0.529 15.977 -24.408 1.00 3.30 O ATOM 412 CB MET A 24 -3.459 16.395 -22.950 1.00 62.44 C ATOM 413 CG MET A 24 -3.448 17.558 -23.929 1.00 2.03 C ATOM 414 SD MET A 24 -2.865 19.091 -23.179 1.00 31.33 S ATOM 415 CE MET A 24 -4.255 20.174 -23.498 1.00 73.12 C ATOM 0 H MET A 24 -3.218 14.309 -21.609 1.00 22.00 H new ATOM 0 HA MET A 24 -2.829 14.931 -24.392 1.00 24.34 H new ATOM 0 HB2 MET A 24 -4.482 16.036 -22.837 1.00 62.44 H new ATOM 0 HB3 MET A 24 -3.136 16.751 -21.972 1.00 62.44 H new ATOM 0 HG2 MET A 24 -2.811 17.308 -24.777 1.00 2.03 H new ATOM 0 HG3 MET A 24 -4.454 17.709 -24.320 1.00 2.03 H new ATOM 0 HE1 MET A 24 -4.046 21.164 -23.092 1.00 73.12 H new ATOM 0 HE2 MET A 24 -4.418 20.249 -24.573 1.00 73.12 H new ATOM 0 HE3 MET A 24 -5.148 19.769 -23.023 1.00 73.12 H new ATOM 425 N LEU A 25 -0.505 15.679 -22.178 1.00 2.21 N ATOM 426 CA LEU A 25 0.891 16.076 -22.030 1.00 23.41 C ATOM 427 C LEU A 25 1.784 15.293 -22.987 1.00 62.32 C ATOM 428 O LEU A 25 2.515 15.877 -23.788 1.00 22.55 O ATOM 429 CB LEU A 25 1.354 15.856 -20.588 1.00 41.54 C ATOM 430 CG LEU A 25 2.863 15.928 -20.350 1.00 13.55 C ATOM 431 CD1 LEU A 25 3.401 17.295 -20.744 1.00 11.14 C ATOM 432 CD2 LEU A 25 3.187 15.625 -18.894 1.00 63.21 C ATOM 0 H LEU A 25 -0.965 15.422 -21.305 1.00 2.21 H new ATOM 0 HA LEU A 25 0.970 17.136 -22.273 1.00 23.41 H new ATOM 0 HB2 LEU A 25 0.870 16.600 -19.955 1.00 41.54 H new ATOM 0 HB3 LEU A 25 1.001 14.879 -20.259 1.00 41.54 H new ATOM 0 HG LEU A 25 3.347 15.177 -20.974 1.00 13.55 H new ATOM 0 HD11 LEU A 25 4.476 17.328 -20.568 1.00 11.14 H new ATOM 0 HD12 LEU A 25 3.201 17.474 -21.800 1.00 11.14 H new ATOM 0 HD13 LEU A 25 2.912 18.064 -20.147 1.00 11.14 H new ATOM 0 HD21 LEU A 25 4.265 15.680 -18.742 1.00 63.21 H new ATOM 0 HD22 LEU A 25 2.692 16.354 -18.252 1.00 63.21 H new ATOM 0 HD23 LEU A 25 2.836 14.624 -18.644 1.00 63.21 H new ATOM 444 N ARG A 26 1.718 13.968 -22.901 1.00 12.24 N ATOM 445 CA ARG A 26 2.519 13.105 -23.760 1.00 4.32 C ATOM 446 C ARG A 26 2.223 13.377 -25.232 1.00 11.02 C ATOM 447 O ARG A 26 3.075 13.169 -26.095 1.00 24.45 O ATOM 448 CB ARG A 26 2.248 11.635 -23.437 1.00 63.30 C ATOM 449 CG ARG A 26 2.760 11.207 -22.071 1.00 71.42 C ATOM 450 CD ARG A 26 4.276 11.084 -22.057 1.00 54.42 C ATOM 451 NE ARG A 26 4.767 10.514 -20.806 1.00 21.10 N ATOM 452 CZ ARG A 26 4.914 11.214 -19.687 1.00 34.14 C ATOM 453 NH1 ARG A 26 4.607 12.504 -19.663 1.00 25.35 N ATOM 454 NH2 ARG A 26 5.367 10.624 -18.588 1.00 32.30 N ATOM 0 H ARG A 26 1.118 13.469 -22.245 1.00 12.24 H new ATOM 0 HA ARG A 26 3.570 13.323 -23.573 1.00 4.32 H new ATOM 0 HB2 ARG A 26 1.174 11.453 -23.487 1.00 63.30 H new ATOM 0 HB3 ARG A 26 2.713 11.012 -24.201 1.00 63.30 H new ATOM 0 HG2 ARG A 26 2.446 11.932 -21.320 1.00 71.42 H new ATOM 0 HG3 ARG A 26 2.314 10.251 -21.797 1.00 71.42 H new ATOM 0 HD2 ARG A 26 4.597 10.459 -22.891 1.00 54.42 H new ATOM 0 HD3 ARG A 26 4.721 12.068 -22.206 1.00 54.42 H new ATOM 0 HE ARG A 26 5.011 9.524 -20.790 1.00 21.10 H new ATOM 0 HH11 ARG A 26 4.257 12.961 -20.505 1.00 25.35 H new ATOM 0 HH12 ARG A 26 4.721 13.039 -18.802 1.00 25.35 H new ATOM 0 HH21 ARG A 26 5.603 9.632 -18.602 1.00 32.30 H new ATOM 0 HH22 ARG A 26 5.479 11.163 -17.729 1.00 32.30 H new ATOM 468 N GLN A 27 1.009 13.843 -25.510 1.00 24.55 N ATOM 469 CA GLN A 27 0.601 14.141 -26.877 1.00 51.20 C ATOM 470 C GLN A 27 0.817 15.616 -27.200 1.00 23.10 C ATOM 471 O GLN A 27 0.012 16.234 -27.897 1.00 41.21 O ATOM 472 CB GLN A 27 -0.869 13.772 -27.085 1.00 21.31 C ATOM 473 CG GLN A 27 -1.156 13.164 -28.448 1.00 74.12 C ATOM 474 CD GLN A 27 -2.224 13.922 -29.212 1.00 42.40 C ATOM 475 OE1 GLN A 27 -3.401 13.563 -29.178 1.00 52.42 O ATOM 476 NE2 GLN A 27 -1.817 14.979 -29.907 1.00 34.34 N ATOM 0 H GLN A 27 0.292 14.022 -24.807 1.00 24.55 H new ATOM 0 HA GLN A 27 1.217 13.546 -27.551 1.00 51.20 H new ATOM 0 HB2 GLN A 27 -1.171 13.067 -26.311 1.00 21.31 H new ATOM 0 HB3 GLN A 27 -1.481 14.665 -26.959 1.00 21.31 H new ATOM 0 HG2 GLN A 27 -0.238 13.147 -29.035 1.00 74.12 H new ATOM 0 HG3 GLN A 27 -1.472 12.129 -28.321 1.00 74.12 H new ATOM 0 HE21 GLN A 27 -0.831 15.241 -29.907 1.00 34.34 H new ATOM 0 HE22 GLN A 27 -2.490 15.529 -30.441 1.00 34.34 H new ATOM 485 N HIS A 28 1.910 16.175 -26.688 1.00 74.34 N ATOM 486 CA HIS A 28 2.232 17.578 -26.923 1.00 20.23 C ATOM 487 C HIS A 28 2.197 17.901 -28.413 1.00 44.53 C ATOM 488 O HIS A 28 2.417 17.029 -29.253 1.00 0.01 O ATOM 489 CB HIS A 28 3.610 17.909 -26.349 1.00 31.01 C ATOM 490 CG HIS A 28 3.857 19.378 -26.194 1.00 50.12 C ATOM 491 ND1 HIS A 28 4.322 20.175 -27.219 1.00 23.11 N ATOM 492 CD2 HIS A 28 3.699 20.195 -25.126 1.00 70.15 C ATOM 493 CE1 HIS A 28 4.442 21.418 -26.788 1.00 34.14 C ATOM 494 NE2 HIS A 28 4.069 21.457 -25.521 1.00 1.00 N ATOM 0 H HIS A 28 2.586 15.678 -26.108 1.00 74.34 H new ATOM 0 HA HIS A 28 1.481 18.187 -26.420 1.00 20.23 H new ATOM 0 HB2 HIS A 28 3.715 17.427 -25.377 1.00 31.01 H new ATOM 0 HB3 HIS A 28 4.376 17.487 -26.999 1.00 31.01 H new ATOM 0 HD2 HIS A 28 3.347 19.908 -24.146 1.00 70.15 H new ATOM 0 HE1 HIS A 28 4.786 22.259 -27.372 1.00 34.14 H new ATOM 0 HE2 HIS A 28 4.058 22.290 -24.932 1.00 1.00 H new ATOM 502 N ALA A 29 1.920 19.161 -28.734 1.00 74.11 N ATOM 503 CA ALA A 29 1.857 19.600 -30.123 1.00 25.43 C ATOM 504 C ALA A 29 2.520 20.962 -30.298 1.00 72.12 C ATOM 505 O ALA A 29 2.603 21.749 -29.355 1.00 25.20 O ATOM 506 CB ALA A 29 0.413 19.648 -30.597 1.00 15.12 C ATOM 0 H ALA A 29 1.736 19.896 -28.051 1.00 74.11 H new ATOM 0 HA ALA A 29 2.402 18.879 -30.731 1.00 25.43 H new ATOM 0 HB1 ALA A 29 0.382 19.977 -31.636 1.00 15.12 H new ATOM 0 HB2 ALA A 29 -0.029 18.655 -30.518 1.00 15.12 H new ATOM 0 HB3 ALA A 29 -0.150 20.346 -29.978 1.00 15.12 H new ATOM 512 N PHE A 30 2.990 21.234 -31.511 1.00 0.21 N ATOM 513 CA PHE A 30 3.647 22.501 -31.809 1.00 51.54 C ATOM 514 C PHE A 30 2.734 23.678 -31.479 1.00 54.55 C ATOM 515 O PHE A 30 3.185 24.702 -30.967 1.00 31.34 O ATOM 516 CB PHE A 30 4.054 22.555 -33.283 1.00 73.45 C ATOM 517 CG PHE A 30 4.730 23.838 -33.673 1.00 12.11 C ATOM 518 CD1 PHE A 30 6.097 23.992 -33.513 1.00 4.33 C ATOM 519 CD2 PHE A 30 3.998 24.890 -34.200 1.00 11.05 C ATOM 520 CE1 PHE A 30 6.722 25.173 -33.869 1.00 72.45 C ATOM 521 CE2 PHE A 30 4.617 26.073 -34.559 1.00 31.35 C ATOM 522 CZ PHE A 30 5.981 26.214 -34.394 1.00 71.52 C ATOM 0 H PHE A 30 2.928 20.594 -32.303 1.00 0.21 H new ATOM 0 HA PHE A 30 4.541 22.572 -31.189 1.00 51.54 H new ATOM 0 HB2 PHE A 30 4.723 21.722 -33.497 1.00 73.45 H new ATOM 0 HB3 PHE A 30 3.167 22.419 -33.902 1.00 73.45 H new ATOM 0 HD1 PHE A 30 6.682 23.180 -33.106 1.00 4.33 H new ATOM 0 HD2 PHE A 30 2.931 24.785 -34.332 1.00 11.05 H new ATOM 0 HE1 PHE A 30 7.788 25.281 -33.737 1.00 72.45 H new ATOM 0 HE2 PHE A 30 4.035 26.886 -34.968 1.00 31.35 H new ATOM 0 HZ PHE A 30 6.467 27.136 -34.675 1.00 71.52 H new TER 532 PHE A 30