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+ -142:sc= 0.0184 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -85:sc= 0.143 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= -1.65 K(o=-1.7,f=-5.8!) 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=-0.5) USER MOD Single : A 28 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.107 10.271 -1.231 1.00 31.23 N ATOM 2 CA GLY A 1 -1.151 10.609 -0.281 1.00 23.13 C ATOM 3 C GLY A 1 -2.512 10.099 -0.709 1.00 73.41 C ATOM 4 O GLY A 1 -2.621 9.027 -1.306 1.00 50.11 O ATOM 0 H1 GLY A 1 0.765 10.029 -0.718 1.00 31.23 H new ATOM 0 H2 GLY A 1 -0.409 9.457 -1.803 1.00 31.23 H new ATOM 0 H3 GLY A 1 0.072 11.084 -1.854 1.00 31.23 H new ATOM 0 HA2 GLY A 1 -0.900 10.191 0.694 1.00 23.13 H new ATOM 0 HA3 GLY A 1 -1.193 11.692 -0.162 1.00 23.13 H new ATOM 8 N ILE A 2 -3.553 10.866 -0.403 1.00 30.21 N ATOM 9 CA ILE A 2 -4.914 10.484 -0.760 1.00 2.41 C ATOM 10 C ILE A 2 -5.264 10.951 -2.169 1.00 2.22 C ATOM 11 O ILE A 2 -4.635 11.864 -2.705 1.00 75.13 O ATOM 12 CB ILE A 2 -5.940 11.065 0.231 1.00 43.40 C ATOM 13 CG1 ILE A 2 -5.426 10.934 1.666 1.00 32.53 C ATOM 14 CG2 ILE A 2 -7.281 10.365 0.076 1.00 32.21 C ATOM 15 CD1 ILE A 2 -4.871 12.223 2.230 1.00 32.33 C ATOM 0 H ILE A 2 -3.480 11.755 0.091 1.00 30.21 H new ATOM 0 HA ILE A 2 -4.958 9.396 -0.719 1.00 2.41 H new ATOM 0 HB ILE A 2 -6.078 12.123 0.010 1.00 43.40 H new ATOM 0 HG12 ILE A 2 -6.239 10.588 2.304 1.00 32.53 H new ATOM 0 HG13 ILE A 2 -4.650 10.170 1.697 1.00 32.53 H new ATOM 0 HG21 ILE A 2 -7.995 10.787 0.783 1.00 32.21 H new ATOM 0 HG22 ILE A 2 -7.650 10.506 -0.940 1.00 32.21 H new ATOM 0 HG23 ILE A 2 -7.160 9.300 0.274 1.00 32.21 H new ATOM 0 HD11 ILE A 2 -4.525 12.055 3.250 1.00 32.33 H new ATOM 0 HD12 ILE A 2 -4.036 12.560 1.615 1.00 32.33 H new ATOM 0 HD13 ILE A 2 -5.651 12.985 2.232 1.00 32.33 H new ATOM 27 N ARG A 3 -6.272 10.320 -2.762 1.00 42.10 N ATOM 28 CA ARG A 3 -6.706 10.671 -4.109 1.00 14.13 C ATOM 29 C ARG A 3 -7.156 12.128 -4.172 1.00 63.05 C ATOM 30 O ARG A 3 -6.641 12.913 -4.969 1.00 41.31 O ATOM 31 CB ARG A 3 -7.847 9.754 -4.555 1.00 10.54 C ATOM 32 CG ARG A 3 -7.759 9.339 -6.014 1.00 33.20 C ATOM 33 CD ARG A 3 -6.985 8.040 -6.178 1.00 11.23 C ATOM 34 NE ARG A 3 -7.872 6.892 -6.346 1.00 64.12 N ATOM 35 CZ ARG A 3 -8.488 6.601 -7.486 1.00 74.30 C ATOM 36 NH1 ARG A 3 -8.316 7.369 -8.552 1.00 44.34 N ATOM 37 NH2 ARG A 3 -9.280 5.538 -7.561 1.00 3.11 N ATOM 0 H ARG A 3 -6.803 9.563 -2.331 1.00 42.10 H new ATOM 0 HA ARG A 3 -5.859 10.540 -4.783 1.00 14.13 H new ATOM 0 HB2 ARG A 3 -7.849 8.860 -3.931 1.00 10.54 H new ATOM 0 HB3 ARG A 3 -8.797 10.262 -4.387 1.00 10.54 H new ATOM 0 HG2 ARG A 3 -8.763 9.219 -6.421 1.00 33.20 H new ATOM 0 HG3 ARG A 3 -7.274 10.128 -6.589 1.00 33.20 H new ATOM 0 HD2 ARG A 3 -6.325 8.118 -7.042 1.00 11.23 H new ATOM 0 HD3 ARG A 3 -6.351 7.883 -5.306 1.00 11.23 H new ATOM 0 HE ARG A 3 -8.027 6.281 -5.544 1.00 64.12 H new ATOM 0 HH11 ARG A 3 -7.709 8.187 -8.499 1.00 44.34 H new ATOM 0 HH12 ARG A 3 -8.791 7.142 -9.426 1.00 44.34 H new ATOM 0 HH21 ARG A 3 -9.416 4.944 -6.743 1.00 3.11 H new ATOM 0 HH22 ARG A 3 -9.753 5.315 -8.437 1.00 3.11 H new ATOM 51 N CYS A 4 -8.119 12.482 -3.329 1.00 12.03 N ATOM 52 CA CYS A 4 -8.639 13.843 -3.289 1.00 14.41 C ATOM 53 C CYS A 4 -8.126 14.586 -2.059 1.00 11.13 C ATOM 54 O CYS A 4 -7.680 13.985 -1.081 1.00 41.12 O ATOM 55 CB CYS A 4 -10.169 13.827 -3.287 1.00 53.20 C ATOM 56 SG CYS A 4 -10.915 13.850 -4.949 1.00 11.01 S ATOM 0 H CYS A 4 -8.556 11.844 -2.663 1.00 12.03 H new ATOM 0 HA CYS A 4 -8.289 14.365 -4.179 1.00 14.41 H new ATOM 0 HB2 CYS A 4 -10.512 12.937 -2.759 1.00 53.20 H new ATOM 0 HB3 CYS A 4 -10.530 14.689 -2.726 1.00 53.20 H new ATOM 61 N PRO A 5 -8.190 15.925 -2.106 1.00 73.04 N ATOM 62 CA PRO A 5 -7.738 16.779 -1.004 1.00 44.04 C ATOM 63 C PRO A 5 -8.647 16.681 0.216 1.00 44.20 C ATOM 64 O PRO A 5 -9.473 17.560 0.460 1.00 53.43 O ATOM 65 CB PRO A 5 -7.793 18.188 -1.601 1.00 74.51 C ATOM 66 CG PRO A 5 -8.815 18.101 -2.682 1.00 61.20 C ATOM 67 CD PRO A 5 -8.710 16.708 -3.240 1.00 14.22 C ATOM 0 HA PRO A 5 -6.750 16.492 -0.645 1.00 44.04 H new ATOM 0 HB2 PRO A 5 -8.073 18.926 -0.849 1.00 74.51 H new ATOM 0 HB3 PRO A 5 -6.823 18.489 -1.996 1.00 74.51 H new ATOM 0 HG2 PRO A 5 -9.814 18.290 -2.290 1.00 61.20 H new ATOM 0 HG3 PRO A 5 -8.629 18.846 -3.455 1.00 61.20 H new ATOM 0 HD2 PRO A 5 -9.678 16.335 -3.575 1.00 14.22 H new ATOM 0 HD3 PRO A 5 -8.038 16.668 -4.098 1.00 14.22 H new ATOM 75 N LYS A 6 -8.488 15.606 0.981 1.00 14.41 N ATOM 76 CA LYS A 6 -9.293 15.394 2.178 1.00 34.41 C ATOM 77 C LYS A 6 -10.780 15.525 1.864 1.00 33.13 C ATOM 78 O LYS A 6 -11.442 16.454 2.327 1.00 73.11 O ATOM 79 CB LYS A 6 -8.901 16.395 3.267 1.00 44.15 C ATOM 80 CG LYS A 6 -7.409 16.432 3.550 1.00 62.24 C ATOM 81 CD LYS A 6 -7.075 17.419 4.655 1.00 12.23 C ATOM 82 CE LYS A 6 -5.648 17.241 5.150 1.00 61.11 C ATOM 83 NZ LYS A 6 -5.425 17.918 6.458 1.00 73.25 N ATOM 0 H LYS A 6 -7.809 14.868 0.793 1.00 14.41 H new ATOM 0 HA LYS A 6 -9.103 14.383 2.538 1.00 34.41 H new ATOM 0 HB2 LYS A 6 -9.231 17.390 2.970 1.00 44.15 H new ATOM 0 HB3 LYS A 6 -9.431 16.145 4.186 1.00 44.15 H new ATOM 0 HG2 LYS A 6 -7.067 15.437 3.834 1.00 62.24 H new ATOM 0 HG3 LYS A 6 -6.872 16.706 2.642 1.00 62.24 H new ATOM 0 HD2 LYS A 6 -7.209 18.437 4.288 1.00 12.23 H new ATOM 0 HD3 LYS A 6 -7.768 17.285 5.485 1.00 12.23 H new ATOM 0 HE2 LYS A 6 -5.428 16.178 5.249 1.00 61.11 H new ATOM 0 HE3 LYS A 6 -4.955 17.642 4.411 1.00 61.11 H new ATOM 0 HZ1 LYS A 6 -4.441 17.773 6.761 1.00 73.25 H new ATOM 0 HZ2 LYS A 6 -5.610 18.937 6.358 1.00 73.25 H new ATOM 0 HZ3 LYS A 6 -6.069 17.518 7.170 1.00 73.25 H new ATOM 97 N SER A 7 -11.299 14.588 1.077 1.00 53.32 N ATOM 98 CA SER A 7 -12.708 14.601 0.700 1.00 42.14 C ATOM 99 C SER A 7 -13.036 13.425 -0.215 1.00 41.13 C ATOM 100 O SER A 7 -12.498 13.313 -1.317 1.00 12.00 O ATOM 101 CB SER A 7 -13.059 15.917 0.003 1.00 12.22 C ATOM 102 OG SER A 7 -12.020 16.325 -0.870 1.00 13.41 O ATOM 0 H SER A 7 -10.765 13.811 0.688 1.00 53.32 H new ATOM 0 HA SER A 7 -13.303 14.509 1.609 1.00 42.14 H new ATOM 0 HB2 SER A 7 -13.985 15.798 -0.559 1.00 12.22 H new ATOM 0 HB3 SER A 7 -13.236 16.691 0.749 1.00 12.22 H new ATOM 0 HG SER A 7 -11.344 16.823 -0.364 1.00 13.41 H new ATOM 108 N TRP A 8 -13.922 12.552 0.250 1.00 65.44 N ATOM 109 CA TRP A 8 -14.322 11.383 -0.526 1.00 51.21 C ATOM 110 C TRP A 8 -15.408 11.745 -1.534 1.00 22.24 C ATOM 111 O TRP A 8 -16.539 11.268 -1.441 1.00 31.23 O ATOM 112 CB TRP A 8 -14.820 10.275 0.403 1.00 61.20 C ATOM 113 CG TRP A 8 -13.712 9.485 1.032 1.00 74.32 C ATOM 114 CD1 TRP A 8 -12.447 9.921 1.305 1.00 35.04 C ATOM 115 CD2 TRP A 8 -13.771 8.121 1.463 1.00 23.14 C ATOM 116 NE1 TRP A 8 -11.716 8.910 1.881 1.00 2.30 N ATOM 117 CE2 TRP A 8 -12.505 7.796 1.990 1.00 50.03 C ATOM 118 CE3 TRP A 8 -14.769 7.143 1.458 1.00 10.25 C ATOM 119 CZ2 TRP A 8 -12.214 6.535 2.504 1.00 52.14 C ATOM 120 CZ3 TRP A 8 -14.479 5.892 1.969 1.00 43.14 C ATOM 121 CH2 TRP A 8 -13.210 5.597 2.486 1.00 14.10 C ATOM 0 H TRP A 8 -14.377 12.631 1.159 1.00 65.44 H new ATOM 0 HA TRP A 8 -13.450 11.024 -1.073 1.00 51.21 H new ATOM 0 HB2 TRP A 8 -15.433 10.717 1.189 1.00 61.20 H new ATOM 0 HB3 TRP A 8 -15.463 9.600 -0.161 1.00 61.20 H new ATOM 0 HD1 TRP A 8 -12.076 10.914 1.099 1.00 35.04 H new ATOM 0 HE1 TRP A 8 -10.743 8.978 2.179 1.00 2.30 H new ATOM 0 HE3 TRP A 8 -15.750 7.361 1.062 1.00 10.25 H new ATOM 0 HZ2 TRP A 8 -11.237 6.306 2.903 1.00 52.14 H new ATOM 0 HZ3 TRP A 8 -15.243 5.129 1.970 1.00 43.14 H new ATOM 0 HH2 TRP A 8 -13.015 4.610 2.878 1.00 14.10 H new ATOM 132 N LYS A 9 -15.057 12.590 -2.497 1.00 14.54 N ATOM 133 CA LYS A 9 -16.001 13.015 -3.523 1.00 54.44 C ATOM 134 C LYS A 9 -15.428 12.785 -4.918 1.00 55.21 C ATOM 135 O LYS A 9 -15.833 11.858 -5.621 1.00 45.42 O ATOM 136 CB LYS A 9 -16.352 14.494 -3.342 1.00 72.02 C ATOM 137 CG LYS A 9 -17.188 14.774 -2.105 1.00 63.30 C ATOM 138 CD LYS A 9 -18.116 15.958 -2.315 1.00 73.03 C ATOM 139 CE LYS A 9 -19.501 15.689 -1.745 1.00 65.13 C ATOM 140 NZ LYS A 9 -20.566 16.369 -2.533 1.00 32.43 N ATOM 0 H LYS A 9 -14.125 12.994 -2.588 1.00 14.54 H new ATOM 0 HA LYS A 9 -16.907 12.418 -3.418 1.00 54.44 H new ATOM 0 HB2 LYS A 9 -15.430 15.073 -3.286 1.00 72.02 H new ATOM 0 HB3 LYS A 9 -16.893 14.841 -4.222 1.00 72.02 H new ATOM 0 HG2 LYS A 9 -17.775 13.891 -1.854 1.00 63.30 H new ATOM 0 HG3 LYS A 9 -16.531 14.971 -1.258 1.00 63.30 H new ATOM 0 HD2 LYS A 9 -17.692 16.843 -1.840 1.00 73.03 H new ATOM 0 HD3 LYS A 9 -18.196 16.175 -3.380 1.00 73.03 H new ATOM 0 HE2 LYS A 9 -19.687 14.615 -1.734 1.00 65.13 H new ATOM 0 HE3 LYS A 9 -19.541 16.030 -0.711 1.00 65.13 H new ATOM 0 HZ1 LYS A 9 -21.495 16.161 -2.113 1.00 32.43 H new ATOM 0 HZ2 LYS A 9 -20.403 17.396 -2.523 1.00 32.43 H new ATOM 0 HZ3 LYS A 9 -20.545 16.025 -3.514 1.00 32.43 H new ATOM 154 N CYS A 10 -14.484 13.633 -5.312 1.00 73.04 N ATOM 155 CA CYS A 10 -13.855 13.522 -6.622 1.00 64.25 C ATOM 156 C CYS A 10 -14.905 13.453 -7.727 1.00 33.20 C ATOM 157 O CYS A 10 -15.164 12.388 -8.288 1.00 62.21 O ATOM 158 CB CYS A 10 -12.959 12.283 -6.677 1.00 62.35 C ATOM 159 SG CYS A 10 -11.846 12.106 -5.246 1.00 62.32 S ATOM 0 H CYS A 10 -14.138 14.405 -4.742 1.00 73.04 H new ATOM 0 HA CYS A 10 -13.245 14.411 -6.780 1.00 64.25 H new ATOM 0 HB2 CYS A 10 -13.588 11.396 -6.746 1.00 62.35 H new ATOM 0 HB3 CYS A 10 -12.360 12.321 -7.587 1.00 62.35 H new ATOM 164 N LYS A 11 -15.508 14.596 -8.034 1.00 52.25 N ATOM 165 CA LYS A 11 -16.530 14.668 -9.072 1.00 43.14 C ATOM 166 C LYS A 11 -16.034 14.034 -10.368 1.00 52.44 C ATOM 167 O LYS A 11 -14.831 13.973 -10.620 1.00 11.22 O ATOM 168 CB LYS A 11 -16.929 16.124 -9.324 1.00 63.11 C ATOM 169 CG LYS A 11 -18.385 16.419 -9.009 1.00 71.44 C ATOM 170 CD LYS A 11 -18.741 17.864 -9.316 1.00 63.44 C ATOM 171 CE LYS A 11 -19.094 18.631 -8.052 1.00 12.32 C ATOM 172 NZ LYS A 11 -19.960 19.808 -8.341 1.00 44.21 N ATOM 0 H LYS A 11 -15.307 15.486 -7.579 1.00 52.25 H new ATOM 0 HA LYS A 11 -17.403 14.113 -8.727 1.00 43.14 H new ATOM 0 HB2 LYS A 11 -16.296 16.775 -8.721 1.00 63.11 H new ATOM 0 HB3 LYS A 11 -16.735 16.370 -10.368 1.00 63.11 H new ATOM 0 HG2 LYS A 11 -19.025 15.755 -9.589 1.00 71.44 H new ATOM 0 HG3 LYS A 11 -18.580 16.211 -7.957 1.00 71.44 H new ATOM 0 HD2 LYS A 11 -17.902 18.349 -9.815 1.00 63.44 H new ATOM 0 HD3 LYS A 11 -19.583 17.893 -10.008 1.00 63.44 H new ATOM 0 HE2 LYS A 11 -19.605 17.967 -7.355 1.00 12.32 H new ATOM 0 HE3 LYS A 11 -18.179 18.965 -7.562 1.00 12.32 H new ATOM 0 HZ1 LYS A 11 -20.178 20.304 -7.454 1.00 44.21 H new ATOM 0 HZ2 LYS A 11 -19.463 20.455 -8.986 1.00 44.21 H new ATOM 0 HZ3 LYS A 11 -20.844 19.488 -8.785 1.00 44.21 H new ATOM 186 N ALA A 12 -16.969 13.566 -11.188 1.00 35.31 N ATOM 187 CA ALA A 12 -16.627 12.940 -12.459 1.00 54.33 C ATOM 188 C ALA A 12 -15.696 13.830 -13.276 1.00 32.01 C ATOM 189 O ALA A 12 -14.734 13.352 -13.878 1.00 14.03 O ATOM 190 CB ALA A 12 -17.889 12.627 -13.250 1.00 12.31 C ATOM 0 H ALA A 12 -17.970 13.609 -10.995 1.00 35.31 H new ATOM 0 HA ALA A 12 -16.103 12.008 -12.247 1.00 54.33 H new ATOM 0 HB1 ALA A 12 -17.618 12.160 -14.197 1.00 12.31 H new ATOM 0 HB2 ALA A 12 -18.519 11.947 -12.676 1.00 12.31 H new ATOM 0 HB3 ALA A 12 -18.435 13.550 -13.444 1.00 12.31 H new ATOM 196 N PHE A 13 -15.988 15.126 -13.293 1.00 55.20 N ATOM 197 CA PHE A 13 -15.178 16.083 -14.038 1.00 21.24 C ATOM 198 C PHE A 13 -13.720 16.023 -13.592 1.00 64.23 C ATOM 199 O PHE A 13 -12.833 15.676 -14.373 1.00 54.14 O ATOM 200 CB PHE A 13 -15.722 17.500 -13.849 1.00 54.35 C ATOM 201 CG PHE A 13 -15.265 18.464 -14.907 1.00 64.41 C ATOM 202 CD1 PHE A 13 -15.864 18.478 -16.156 1.00 61.32 C ATOM 203 CD2 PHE A 13 -14.235 19.355 -14.652 1.00 64.42 C ATOM 204 CE1 PHE A 13 -15.445 19.363 -17.132 1.00 13.14 C ATOM 205 CE2 PHE A 13 -13.812 20.243 -15.623 1.00 71.54 C ATOM 206 CZ PHE A 13 -14.417 20.246 -16.865 1.00 33.00 C ATOM 0 H PHE A 13 -16.780 15.538 -12.799 1.00 55.20 H new ATOM 0 HA PHE A 13 -15.229 15.820 -15.095 1.00 21.24 H new ATOM 0 HB2 PHE A 13 -16.811 17.465 -13.847 1.00 54.35 H new ATOM 0 HB3 PHE A 13 -15.413 17.872 -12.872 1.00 54.35 H new ATOM 0 HD1 PHE A 13 -16.668 17.789 -16.370 1.00 61.32 H new ATOM 0 HD2 PHE A 13 -13.757 19.356 -13.683 1.00 64.42 H new ATOM 0 HE1 PHE A 13 -15.921 19.364 -18.102 1.00 13.14 H new ATOM 0 HE2 PHE A 13 -13.009 20.934 -15.411 1.00 71.54 H new ATOM 0 HZ PHE A 13 -14.087 20.938 -17.626 1.00 33.00 H new ATOM 216 N LYS A 14 -13.478 16.364 -12.331 1.00 60.11 N ATOM 217 CA LYS A 14 -12.129 16.349 -11.779 1.00 65.00 C ATOM 218 C LYS A 14 -11.476 14.984 -11.974 1.00 42.34 C ATOM 219 O LYS A 14 -10.289 14.894 -12.287 1.00 21.33 O ATOM 220 CB LYS A 14 -12.160 16.703 -10.290 1.00 74.54 C ATOM 221 CG LYS A 14 -10.788 16.719 -9.640 1.00 0.52 C ATOM 222 CD LYS A 14 -10.635 17.897 -8.692 1.00 45.43 C ATOM 223 CE LYS A 14 -11.260 17.607 -7.337 1.00 13.54 C ATOM 224 NZ LYS A 14 -12.592 18.258 -7.190 1.00 30.40 N ATOM 0 H LYS A 14 -14.200 16.654 -11.671 1.00 60.11 H new ATOM 0 HA LYS A 14 -11.538 17.095 -12.311 1.00 65.00 H new ATOM 0 HB2 LYS A 14 -12.622 17.683 -10.168 1.00 74.54 H new ATOM 0 HB3 LYS A 14 -12.792 15.985 -9.768 1.00 74.54 H new ATOM 0 HG2 LYS A 14 -10.632 15.789 -9.094 1.00 0.52 H new ATOM 0 HG3 LYS A 14 -10.019 16.769 -10.411 1.00 0.52 H new ATOM 0 HD2 LYS A 14 -9.577 18.127 -8.564 1.00 45.43 H new ATOM 0 HD3 LYS A 14 -11.103 18.780 -9.128 1.00 45.43 H new ATOM 0 HE2 LYS A 14 -11.366 16.530 -7.209 1.00 13.54 H new ATOM 0 HE3 LYS A 14 -10.595 17.958 -6.548 1.00 13.54 H new ATOM 0 HZ1 LYS A 14 -12.985 18.036 -6.253 1.00 30.40 H new ATOM 0 HZ2 LYS A 14 -12.487 19.288 -7.287 1.00 30.40 H new ATOM 0 HZ3 LYS A 14 -13.234 17.904 -7.927 1.00 30.40 H new ATOM 238 N GLN A 15 -12.259 13.927 -11.790 1.00 33.33 N ATOM 239 CA GLN A 15 -11.756 12.567 -11.947 1.00 12.23 C ATOM 240 C GLN A 15 -11.148 12.368 -13.331 1.00 41.31 C ATOM 241 O GLN A 15 -10.085 11.764 -13.472 1.00 22.24 O ATOM 242 CB GLN A 15 -12.881 11.555 -11.721 1.00 0.32 C ATOM 243 CG GLN A 15 -13.178 11.293 -10.253 1.00 42.31 C ATOM 244 CD GLN A 15 -14.361 10.367 -10.053 1.00 70.03 C ATOM 245 OE1 GLN A 15 -15.317 10.386 -10.829 1.00 13.42 O ATOM 246 NE2 GLN A 15 -14.303 9.548 -9.009 1.00 43.43 N ATOM 0 H GLN A 15 -13.244 13.985 -11.532 1.00 33.33 H new ATOM 0 HA GLN A 15 -10.977 12.406 -11.201 1.00 12.23 H new ATOM 0 HB2 GLN A 15 -13.787 11.917 -12.207 1.00 0.32 H new ATOM 0 HB3 GLN A 15 -12.614 10.614 -12.203 1.00 0.32 H new ATOM 0 HG2 GLN A 15 -12.297 10.858 -9.780 1.00 42.31 H new ATOM 0 HG3 GLN A 15 -13.374 12.241 -9.751 1.00 42.31 H new ATOM 0 HE21 GLN A 15 -13.491 9.566 -8.391 1.00 43.43 H new ATOM 0 HE22 GLN A 15 -15.070 8.901 -8.825 1.00 43.43 H new ATOM 255 N ARG A 16 -11.829 12.881 -14.351 1.00 35.44 N ATOM 256 CA ARG A 16 -11.357 12.758 -15.724 1.00 62.33 C ATOM 257 C ARG A 16 -10.181 13.696 -15.981 1.00 31.04 C ATOM 258 O ARG A 16 -9.177 13.302 -16.575 1.00 11.44 O ATOM 259 CB ARG A 16 -12.490 13.063 -16.705 1.00 51.14 C ATOM 260 CG ARG A 16 -13.395 11.873 -16.980 1.00 41.13 C ATOM 261 CD ARG A 16 -14.733 12.312 -17.554 1.00 70.44 C ATOM 262 NE ARG A 16 -14.988 11.717 -18.864 1.00 0.41 N ATOM 263 CZ ARG A 16 -15.360 10.454 -19.038 1.00 13.23 C ATOM 264 NH1 ARG A 16 -15.521 9.657 -17.991 1.00 22.23 N ATOM 265 NH2 ARG A 16 -15.574 9.986 -20.261 1.00 44.51 N ATOM 0 H ARG A 16 -12.710 13.386 -14.252 1.00 35.44 H new ATOM 0 HA ARG A 16 -11.021 11.732 -15.875 1.00 62.33 H new ATOM 0 HB2 ARG A 16 -13.091 13.882 -16.309 1.00 51.14 H new ATOM 0 HB3 ARG A 16 -12.061 13.408 -17.646 1.00 51.14 H new ATOM 0 HG2 ARG A 16 -12.904 11.194 -17.677 1.00 41.13 H new ATOM 0 HG3 ARG A 16 -13.559 11.318 -16.056 1.00 41.13 H new ATOM 0 HD2 ARG A 16 -15.532 12.032 -16.867 1.00 70.44 H new ATOM 0 HD3 ARG A 16 -14.752 13.398 -17.639 1.00 70.44 H new ATOM 0 HE ARG A 16 -14.874 12.304 -19.690 1.00 0.41 H new ATOM 0 HH11 ARG A 16 -15.359 10.013 -17.049 1.00 22.23 H new ATOM 0 HH12 ARG A 16 -15.807 8.687 -18.127 1.00 22.23 H new ATOM 0 HH21 ARG A 16 -15.453 10.596 -21.069 1.00 44.51 H new ATOM 0 HH22 ARG A 16 -15.860 9.016 -20.393 1.00 44.51 H new ATOM 279 N VAL A 17 -10.313 14.939 -15.529 1.00 13.20 N ATOM 280 CA VAL A 17 -9.262 15.934 -15.709 1.00 33.43 C ATOM 281 C VAL A 17 -7.917 15.405 -15.223 1.00 51.43 C ATOM 282 O VAL A 17 -6.885 15.628 -15.857 1.00 62.03 O ATOM 283 CB VAL A 17 -9.590 17.238 -14.959 1.00 10.44 C ATOM 284 CG1 VAL A 17 -8.468 18.251 -15.133 1.00 34.10 C ATOM 285 CG2 VAL A 17 -10.915 17.810 -15.439 1.00 52.32 C ATOM 0 H VAL A 17 -11.137 15.281 -15.035 1.00 13.20 H new ATOM 0 HA VAL A 17 -9.203 16.143 -16.777 1.00 33.43 H new ATOM 0 HB VAL A 17 -9.682 17.012 -13.897 1.00 10.44 H new ATOM 0 HG11 VAL A 17 -8.718 19.166 -14.596 1.00 34.10 H new ATOM 0 HG12 VAL A 17 -7.541 17.839 -14.736 1.00 34.10 H new ATOM 0 HG13 VAL A 17 -8.341 18.475 -16.192 1.00 34.10 H new ATOM 0 HG21 VAL A 17 -11.131 18.731 -14.898 1.00 52.32 H new ATOM 0 HG22 VAL A 17 -10.855 18.022 -16.507 1.00 52.32 H new ATOM 0 HG23 VAL A 17 -11.711 17.088 -15.257 1.00 52.32 H new ATOM 295 N LEU A 18 -7.935 14.704 -14.095 1.00 54.12 N ATOM 296 CA LEU A 18 -6.716 14.142 -13.524 1.00 15.44 C ATOM 297 C LEU A 18 -5.953 13.327 -14.563 1.00 34.15 C ATOM 298 O LEU A 18 -4.730 13.418 -14.663 1.00 42.44 O ATOM 299 CB LEU A 18 -7.053 13.265 -12.317 1.00 1.04 C ATOM 300 CG LEU A 18 -5.861 12.743 -11.513 1.00 72.13 C ATOM 301 CD1 LEU A 18 -5.279 13.847 -10.644 1.00 64.42 C ATOM 302 CD2 LEU A 18 -6.273 11.552 -10.661 1.00 35.23 C ATOM 0 H LEU A 18 -8.780 14.511 -13.558 1.00 54.12 H new ATOM 0 HA LEU A 18 -6.081 14.967 -13.200 1.00 15.44 H new ATOM 0 HB2 LEU A 18 -7.696 13.836 -11.647 1.00 1.04 H new ATOM 0 HB3 LEU A 18 -7.633 12.410 -12.665 1.00 1.04 H new ATOM 0 HG LEU A 18 -5.091 12.415 -12.212 1.00 72.13 H new ATOM 0 HD11 LEU A 18 -4.432 13.457 -10.079 1.00 64.42 H new ATOM 0 HD12 LEU A 18 -4.946 14.670 -11.276 1.00 64.42 H new ATOM 0 HD13 LEU A 18 -6.041 14.206 -9.953 1.00 64.42 H new ATOM 0 HD21 LEU A 18 -5.412 11.194 -10.096 1.00 35.23 H new ATOM 0 HD22 LEU A 18 -7.060 11.854 -9.970 1.00 35.23 H new ATOM 0 HD23 LEU A 18 -6.642 10.754 -11.305 1.00 35.23 H new ATOM 314 N LYS A 19 -6.684 12.530 -15.335 1.00 53.41 N ATOM 315 CA LYS A 19 -6.078 11.701 -16.370 1.00 33.33 C ATOM 316 C LYS A 19 -5.869 12.498 -17.653 1.00 62.21 C ATOM 317 O LYS A 19 -4.895 12.284 -18.376 1.00 35.31 O ATOM 318 CB LYS A 19 -6.957 10.480 -16.653 1.00 23.23 C ATOM 319 CG LYS A 19 -6.598 9.265 -15.814 1.00 53.21 C ATOM 320 CD LYS A 19 -7.394 9.227 -14.520 1.00 24.31 C ATOM 321 CE LYS A 19 -7.248 7.886 -13.816 1.00 4.43 C ATOM 322 NZ LYS A 19 -8.301 7.685 -12.782 1.00 44.41 N ATOM 0 H LYS A 19 -7.698 12.441 -15.263 1.00 53.41 H new ATOM 0 HA LYS A 19 -5.106 11.366 -16.009 1.00 33.33 H new ATOM 0 HB2 LYS A 19 -7.999 10.743 -16.470 1.00 23.23 H new ATOM 0 HB3 LYS A 19 -6.874 10.220 -17.708 1.00 23.23 H new ATOM 0 HG2 LYS A 19 -6.788 8.357 -16.386 1.00 53.21 H new ATOM 0 HG3 LYS A 19 -5.532 9.281 -15.586 1.00 53.21 H new ATOM 0 HD2 LYS A 19 -7.055 10.025 -13.859 1.00 24.31 H new ATOM 0 HD3 LYS A 19 -8.446 9.415 -14.733 1.00 24.31 H new ATOM 0 HE2 LYS A 19 -7.302 7.082 -14.550 1.00 4.43 H new ATOM 0 HE3 LYS A 19 -6.265 7.826 -13.350 1.00 4.43 H new ATOM 0 HZ1 LYS A 19 -8.167 6.760 -12.325 1.00 44.41 H new ATOM 0 HZ2 LYS A 19 -8.234 8.437 -12.067 1.00 44.41 H new ATOM 0 HZ3 LYS A 19 -9.239 7.717 -13.231 1.00 44.41 H new ATOM 336 N ARG A 20 -6.787 13.418 -17.929 1.00 41.23 N ATOM 337 CA ARG A 20 -6.702 14.247 -19.125 1.00 41.34 C ATOM 338 C ARG A 20 -5.343 14.936 -19.214 1.00 60.33 C ATOM 339 O ARG A 20 -4.720 14.969 -20.277 1.00 12.34 O ATOM 340 CB ARG A 20 -7.817 15.294 -19.126 1.00 50.53 C ATOM 341 CG ARG A 20 -8.261 15.711 -20.519 1.00 63.42 C ATOM 342 CD ARG A 20 -9.130 14.645 -21.168 1.00 55.53 C ATOM 343 NE ARG A 20 -8.365 13.788 -22.069 1.00 21.43 N ATOM 344 CZ ARG A 20 -8.039 14.130 -23.310 1.00 3.30 C ATOM 345 NH1 ARG A 20 -8.409 15.307 -23.795 1.00 52.14 N ATOM 346 NH2 ARG A 20 -7.340 13.295 -24.068 1.00 40.13 N ATOM 0 H ARG A 20 -7.598 13.608 -17.341 1.00 41.23 H new ATOM 0 HA ARG A 20 -6.820 13.600 -19.994 1.00 41.34 H new ATOM 0 HB2 ARG A 20 -8.676 14.898 -18.584 1.00 50.53 H new ATOM 0 HB3 ARG A 20 -7.476 16.176 -18.584 1.00 50.53 H new ATOM 0 HG2 ARG A 20 -8.815 16.648 -20.460 1.00 63.42 H new ATOM 0 HG3 ARG A 20 -7.385 15.897 -21.141 1.00 63.42 H new ATOM 0 HD2 ARG A 20 -9.593 14.034 -20.393 1.00 55.53 H new ATOM 0 HD3 ARG A 20 -9.938 15.124 -21.722 1.00 55.53 H new ATOM 0 HE ARG A 20 -8.064 12.876 -21.726 1.00 21.43 H new ATOM 0 HH11 ARG A 20 -8.945 15.952 -23.215 1.00 52.14 H new ATOM 0 HH12 ARG A 20 -8.157 15.568 -24.749 1.00 52.14 H new ATOM 0 HH21 ARG A 20 -7.052 12.389 -23.698 1.00 40.13 H new ATOM 0 HH22 ARG A 20 -7.090 13.559 -25.021 1.00 40.13 H new ATOM 360 N LEU A 21 -4.889 15.484 -18.093 1.00 10.03 N ATOM 361 CA LEU A 21 -3.604 16.173 -18.043 1.00 61.53 C ATOM 362 C LEU A 21 -2.485 15.276 -18.564 1.00 74.15 C ATOM 363 O LEU A 21 -1.527 15.752 -19.174 1.00 24.20 O ATOM 364 CB LEU A 21 -3.294 16.614 -16.612 1.00 31.22 C ATOM 365 CG LEU A 21 -3.480 18.102 -16.313 1.00 65.11 C ATOM 366 CD1 LEU A 21 -2.486 18.934 -17.109 1.00 21.11 C ATOM 367 CD2 LEU A 21 -4.906 18.534 -16.620 1.00 70.20 C ATOM 0 H LEU A 21 -5.392 15.465 -17.206 1.00 10.03 H new ATOM 0 HA LEU A 21 -3.667 17.054 -18.682 1.00 61.53 H new ATOM 0 HB2 LEU A 21 -3.929 16.045 -15.932 1.00 31.22 H new ATOM 0 HB3 LEU A 21 -2.262 16.345 -16.385 1.00 31.22 H new ATOM 0 HG LEU A 21 -3.293 18.266 -15.252 1.00 65.11 H new ATOM 0 HD11 LEU A 21 -2.633 19.990 -16.884 1.00 21.11 H new ATOM 0 HD12 LEU A 21 -1.470 18.643 -16.840 1.00 21.11 H new ATOM 0 HD13 LEU A 21 -2.641 18.765 -18.175 1.00 21.11 H new ATOM 0 HD21 LEU A 21 -5.020 19.596 -16.401 1.00 70.20 H new ATOM 0 HD22 LEU A 21 -5.121 18.356 -17.673 1.00 70.20 H new ATOM 0 HD23 LEU A 21 -5.600 17.961 -16.006 1.00 70.20 H new ATOM 379 N LEU A 22 -2.615 13.976 -18.323 1.00 11.12 N ATOM 380 CA LEU A 22 -1.616 13.011 -18.770 1.00 13.42 C ATOM 381 C LEU A 22 -1.762 12.728 -20.262 1.00 2.54 C ATOM 382 O LEU A 22 -0.821 12.914 -21.033 1.00 72.41 O ATOM 383 CB LEU A 22 -1.746 11.709 -17.977 1.00 43.42 C ATOM 384 CG LEU A 22 -1.105 11.702 -16.589 1.00 4.30 C ATOM 385 CD1 LEU A 22 -2.122 11.297 -15.533 1.00 42.24 C ATOM 386 CD2 LEU A 22 0.096 10.768 -16.561 1.00 5.30 C ATOM 0 H LEU A 22 -3.402 13.566 -17.821 1.00 11.12 H new ATOM 0 HA LEU A 22 -0.629 13.439 -18.595 1.00 13.42 H new ATOM 0 HB2 LEU A 22 -2.806 11.478 -17.867 1.00 43.42 H new ATOM 0 HB3 LEU A 22 -1.304 10.904 -18.564 1.00 43.42 H new ATOM 0 HG LEU A 22 -0.761 12.711 -16.364 1.00 4.30 H new ATOM 0 HD11 LEU A 22 -1.647 11.298 -14.552 1.00 42.24 H new ATOM 0 HD12 LEU A 22 -2.951 12.005 -15.536 1.00 42.24 H new ATOM 0 HD13 LEU A 22 -2.497 10.298 -15.754 1.00 42.24 H new ATOM 0 HD21 LEU A 22 0.540 10.776 -15.565 1.00 5.30 H new ATOM 0 HD22 LEU A 22 -0.224 9.756 -16.808 1.00 5.30 H new ATOM 0 HD23 LEU A 22 0.834 11.103 -17.290 1.00 5.30 H new ATOM 398 N ALA A 23 -2.948 12.281 -20.661 1.00 22.22 N ATOM 399 CA ALA A 23 -3.218 11.977 -22.060 1.00 61.35 C ATOM 400 C ALA A 23 -2.821 13.141 -22.962 1.00 13.13 C ATOM 401 O ALA A 23 -2.280 12.940 -24.049 1.00 13.44 O ATOM 402 CB ALA A 23 -4.688 11.635 -22.252 1.00 52.42 C ATOM 0 H ALA A 23 -3.737 12.121 -20.035 1.00 22.22 H new ATOM 0 HA ALA A 23 -2.616 11.113 -22.341 1.00 61.35 H new ATOM 0 HB1 ALA A 23 -4.875 11.410 -23.302 1.00 52.42 H new ATOM 0 HB2 ALA A 23 -4.942 10.767 -21.644 1.00 52.42 H new ATOM 0 HB3 ALA A 23 -5.302 12.483 -21.948 1.00 52.42 H new ATOM 408 N MET A 24 -3.095 14.358 -22.503 1.00 3.10 N ATOM 409 CA MET A 24 -2.765 15.555 -23.269 1.00 33.33 C ATOM 410 C MET A 24 -1.273 15.859 -23.187 1.00 21.03 C ATOM 411 O MET A 24 -0.646 16.215 -24.185 1.00 62.14 O ATOM 412 CB MET A 24 -3.570 16.751 -22.757 1.00 74.03 C ATOM 413 CG MET A 24 -3.417 17.997 -23.614 1.00 14.31 C ATOM 414 SD MET A 24 -4.221 19.440 -22.890 1.00 43.43 S ATOM 415 CE MET A 24 -3.163 20.754 -23.493 1.00 1.33 C ATOM 0 H MET A 24 -3.544 14.541 -21.606 1.00 3.10 H new ATOM 0 HA MET A 24 -3.023 15.372 -24.312 1.00 33.33 H new ATOM 0 HB2 MET A 24 -4.624 16.477 -22.713 1.00 74.03 H new ATOM 0 HB3 MET A 24 -3.257 16.980 -21.738 1.00 74.03 H new ATOM 0 HG2 MET A 24 -2.357 18.209 -23.755 1.00 14.31 H new ATOM 0 HG3 MET A 24 -3.838 17.808 -24.601 1.00 14.31 H new ATOM 0 HE1 MET A 24 -3.531 21.713 -23.129 1.00 1.33 H new ATOM 0 HE2 MET A 24 -2.146 20.596 -23.134 1.00 1.33 H new ATOM 0 HE3 MET A 24 -3.168 20.754 -24.583 1.00 1.33 H new ATOM 425 N LEU A 25 -0.710 15.717 -21.992 1.00 44.20 N ATOM 426 CA LEU A 25 0.710 15.977 -21.780 1.00 1.22 C ATOM 427 C LEU A 25 1.561 15.210 -22.787 1.00 32.32 C ATOM 428 O LEU A 25 2.405 15.789 -23.470 1.00 41.02 O ATOM 429 CB LEU A 25 1.112 15.590 -20.356 1.00 3.44 C ATOM 430 CG LEU A 25 2.614 15.519 -20.078 1.00 63.43 C ATOM 431 CD1 LEU A 25 3.242 16.900 -20.177 1.00 11.35 C ATOM 432 CD2 LEU A 25 2.875 14.908 -18.709 1.00 3.30 C ATOM 0 H LEU A 25 -1.215 15.423 -21.156 1.00 44.20 H new ATOM 0 HA LEU A 25 0.884 17.043 -21.923 1.00 1.22 H new ATOM 0 HB2 LEU A 25 0.669 16.309 -19.667 1.00 3.44 H new ATOM 0 HB3 LEU A 25 0.674 14.618 -20.128 1.00 3.44 H new ATOM 0 HG LEU A 25 3.073 14.880 -20.832 1.00 63.43 H new ATOM 0 HD11 LEU A 25 4.311 16.829 -19.976 1.00 11.35 H new ATOM 0 HD12 LEU A 25 3.087 17.299 -21.179 1.00 11.35 H new ATOM 0 HD13 LEU A 25 2.779 17.564 -19.447 1.00 11.35 H new ATOM 0 HD21 LEU A 25 3.949 14.865 -18.528 1.00 3.30 H new ATOM 0 HD22 LEU A 25 2.402 15.520 -17.941 1.00 3.30 H new ATOM 0 HD23 LEU A 25 2.461 13.900 -18.676 1.00 3.30 H new ATOM 444 N ARG A 26 1.331 13.904 -22.874 1.00 73.33 N ATOM 445 CA ARG A 26 2.075 13.057 -23.799 1.00 1.03 C ATOM 446 C ARG A 26 1.783 13.444 -25.246 1.00 32.54 C ATOM 447 O ARG A 26 2.609 13.233 -26.133 1.00 23.03 O ATOM 448 CB ARG A 26 1.724 11.586 -23.572 1.00 32.54 C ATOM 449 CG ARG A 26 2.271 11.023 -22.270 1.00 73.41 C ATOM 450 CD ARG A 26 2.532 9.528 -22.376 1.00 15.15 C ATOM 451 NE ARG A 26 2.365 8.851 -21.092 1.00 55.51 N ATOM 452 CZ ARG A 26 3.276 8.873 -20.126 1.00 12.22 C ATOM 453 NH1 ARG A 26 4.412 9.534 -20.297 1.00 2.45 N ATOM 454 NH2 ARG A 26 3.051 8.233 -18.986 1.00 31.14 N ATOM 0 H ARG A 26 0.636 13.409 -22.315 1.00 73.33 H new ATOM 0 HA ARG A 26 3.139 13.203 -23.610 1.00 1.03 H new ATOM 0 HB2 ARG A 26 0.640 11.475 -23.579 1.00 32.54 H new ATOM 0 HB3 ARG A 26 2.110 10.997 -24.404 1.00 32.54 H new ATOM 0 HG2 ARG A 26 3.196 11.538 -22.010 1.00 73.41 H new ATOM 0 HG3 ARG A 26 1.563 11.214 -21.464 1.00 73.41 H new ATOM 0 HD2 ARG A 26 1.851 9.092 -23.107 1.00 15.15 H new ATOM 0 HD3 ARG A 26 3.544 9.362 -22.745 1.00 15.15 H new ATOM 0 HE ARG A 26 1.502 8.333 -20.929 1.00 55.51 H new ATOM 0 HH11 ARG A 26 4.588 10.027 -21.172 1.00 2.45 H new ATOM 0 HH12 ARG A 26 5.110 9.549 -19.553 1.00 2.45 H new ATOM 0 HH21 ARG A 26 2.178 7.723 -18.851 1.00 31.14 H new ATOM 0 HH22 ARG A 26 3.751 8.250 -18.245 1.00 31.14 H new ATOM 468 N GLN A 27 0.602 14.009 -25.475 1.00 30.14 N ATOM 469 CA GLN A 27 0.201 14.423 -26.814 1.00 11.11 C ATOM 470 C GLN A 27 0.499 15.902 -27.038 1.00 62.25 C ATOM 471 O GLN A 27 -0.146 16.559 -27.857 1.00 23.44 O ATOM 472 CB GLN A 27 -1.289 14.153 -27.029 1.00 72.23 C ATOM 473 CG GLN A 27 -1.641 12.674 -27.062 1.00 1.25 C ATOM 474 CD GLN A 27 -3.118 12.431 -27.303 1.00 65.31 C ATOM 475 OE1 GLN A 27 -3.769 13.174 -28.037 1.00 13.41 O ATOM 476 NE2 GLN A 27 -3.654 11.385 -26.686 1.00 31.43 N ATOM 0 H GLN A 27 -0.093 14.190 -24.751 1.00 30.14 H new ATOM 0 HA GLN A 27 0.776 13.842 -27.535 1.00 11.11 H new ATOM 0 HB2 GLN A 27 -1.856 14.635 -26.232 1.00 72.23 H new ATOM 0 HB3 GLN A 27 -1.602 14.613 -27.966 1.00 72.23 H new ATOM 0 HG2 GLN A 27 -1.063 12.184 -27.846 1.00 1.25 H new ATOM 0 HG3 GLN A 27 -1.350 12.214 -26.118 1.00 1.25 H new ATOM 0 HE21 GLN A 27 -3.077 10.796 -26.086 1.00 31.43 H new ATOM 0 HE22 GLN A 27 -4.643 11.171 -26.812 1.00 31.43 H new ATOM 485 N HIS A 28 1.480 16.420 -26.307 1.00 3.44 N ATOM 486 CA HIS A 28 1.864 17.822 -26.426 1.00 43.53 C ATOM 487 C HIS A 28 2.124 18.192 -27.884 1.00 24.04 C ATOM 488 O HIS A 28 2.528 17.350 -28.685 1.00 25.12 O ATOM 489 CB HIS A 28 3.110 18.105 -25.586 1.00 51.51 C ATOM 490 CG HIS A 28 3.512 19.548 -25.578 1.00 13.32 C ATOM 491 ND1 HIS A 28 4.684 20.006 -26.142 1.00 14.42 N ATOM 492 CD2 HIS A 28 2.889 20.638 -25.071 1.00 32.21 C ATOM 493 CE1 HIS A 28 4.765 21.315 -25.981 1.00 0.14 C ATOM 494 NE2 HIS A 28 3.688 21.723 -25.334 1.00 50.10 N ATOM 0 H HIS A 28 2.024 15.890 -25.626 1.00 3.44 H new ATOM 0 HA HIS A 28 1.040 18.432 -26.056 1.00 43.53 H new ATOM 0 HB2 HIS A 28 2.928 17.781 -24.561 1.00 51.51 H new ATOM 0 HB3 HIS A 28 3.938 17.508 -25.967 1.00 51.51 H new ATOM 0 HD2 HIS A 28 1.940 20.651 -24.556 1.00 32.21 H new ATOM 0 HE1 HIS A 28 5.574 21.944 -26.321 1.00 0.14 H new ATOM 0 HE2 HIS A 28 3.483 22.687 -25.072 1.00 50.10 H new ATOM 502 N ALA A 29 1.889 19.456 -28.220 1.00 2.15 N ATOM 503 CA ALA A 29 2.099 19.937 -29.579 1.00 63.14 C ATOM 504 C ALA A 29 3.005 21.164 -29.594 1.00 74.12 C ATOM 505 O ALA A 29 3.137 21.863 -28.589 1.00 75.40 O ATOM 506 CB ALA A 29 0.765 20.255 -30.239 1.00 24.22 C ATOM 0 H ALA A 29 1.553 20.166 -27.569 1.00 2.15 H new ATOM 0 HA ALA A 29 2.592 19.147 -30.145 1.00 63.14 H new ATOM 0 HB1 ALA A 29 0.937 20.613 -31.254 1.00 24.22 H new ATOM 0 HB2 ALA A 29 0.151 19.355 -30.271 1.00 24.22 H new ATOM 0 HB3 ALA A 29 0.250 21.025 -29.665 1.00 24.22 H new ATOM 512 N PHE A 30 3.627 21.420 -30.740 1.00 2.41 N ATOM 513 CA PHE A 30 4.522 22.563 -30.885 1.00 30.33 C ATOM 514 C PHE A 30 3.800 23.865 -30.550 1.00 62.22 C ATOM 515 O PHE A 30 3.886 24.363 -29.428 1.00 60.44 O ATOM 516 CB PHE A 30 5.077 22.625 -32.309 1.00 40.42 C ATOM 517 CG PHE A 30 6.291 23.499 -32.441 1.00 43.55 C ATOM 518 CD1 PHE A 30 7.556 22.993 -32.189 1.00 2.51 C ATOM 519 CD2 PHE A 30 6.168 24.827 -32.819 1.00 31.11 C ATOM 520 CE1 PHE A 30 8.675 23.796 -32.309 1.00 70.01 C ATOM 521 CE2 PHE A 30 7.283 25.634 -32.941 1.00 42.12 C ATOM 522 CZ PHE A 30 8.539 25.117 -32.687 1.00 15.50 C ATOM 0 H PHE A 30 3.528 20.852 -31.581 1.00 2.41 H new ATOM 0 HA PHE A 30 5.349 22.437 -30.186 1.00 30.33 H new ATOM 0 HB2 PHE A 30 5.328 21.616 -32.637 1.00 40.42 H new ATOM 0 HB3 PHE A 30 4.299 22.993 -32.978 1.00 40.42 H new ATOM 0 HD1 PHE A 30 7.669 21.960 -31.896 1.00 2.51 H new ATOM 0 HD2 PHE A 30 5.189 25.236 -33.021 1.00 31.11 H new ATOM 0 HE1 PHE A 30 9.655 23.390 -32.107 1.00 70.01 H new ATOM 0 HE2 PHE A 30 7.173 26.668 -33.235 1.00 42.12 H new ATOM 0 HZ PHE A 30 9.412 25.745 -32.784 1.00 15.50 H new TER 532 PHE A 30