USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=5 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+ -134:sc= 0.0233 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0472) 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 :FLIP amide:sc= -0.195 F(o=-1.2,f=-0.19) 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 K(o=0,f=-0.8) USER MOD Single : A 28 HIS : no HE2:sc= -0.397 X(o=-0.4,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.079 5.065 -7.527 1.00 53.43 N ATOM 2 CA GLY A 1 -5.193 5.740 -8.168 1.00 11.24 C ATOM 3 C GLY A 1 -5.164 7.240 -7.951 1.00 52.21 C ATOM 4 O GLY A 1 -4.093 7.843 -7.879 1.00 62.11 O ATOM 0 H1 GLY A 1 -3.659 4.383 -8.190 1.00 53.43 H new ATOM 0 H2 GLY A 1 -3.362 5.765 -7.250 1.00 53.43 H new ATOM 0 H3 GLY A 1 -4.417 4.563 -6.682 1.00 53.43 H new ATOM 0 HA2 GLY A 1 -5.174 5.530 -9.237 1.00 11.24 H new ATOM 0 HA3 GLY A 1 -6.129 5.338 -7.781 1.00 11.24 H new ATOM 8 N ILE A 2 -6.343 7.844 -7.849 1.00 12.51 N ATOM 9 CA ILE A 2 -6.448 9.283 -7.640 1.00 50.22 C ATOM 10 C ILE A 2 -6.388 9.629 -6.156 1.00 53.33 C ATOM 11 O ILE A 2 -6.647 8.783 -5.300 1.00 51.23 O ATOM 12 CB ILE A 2 -7.753 9.845 -8.235 1.00 32.44 C ATOM 13 CG1 ILE A 2 -8.028 9.216 -9.602 1.00 52.12 C ATOM 14 CG2 ILE A 2 -7.675 11.360 -8.348 1.00 62.30 C ATOM 15 CD1 ILE A 2 -9.002 8.059 -9.551 1.00 3.41 C ATOM 0 H ILE A 2 -7.239 7.360 -7.908 1.00 12.51 H new ATOM 0 HA ILE A 2 -5.600 9.739 -8.151 1.00 50.22 H new ATOM 0 HB ILE A 2 -8.577 9.593 -7.568 1.00 32.44 H new ATOM 0 HG12 ILE A 2 -8.420 9.981 -10.272 1.00 52.12 H new ATOM 0 HG13 ILE A 2 -7.087 8.869 -10.029 1.00 52.12 H new ATOM 0 HG21 ILE A 2 -8.605 11.742 -8.770 1.00 62.30 H new ATOM 0 HG22 ILE A 2 -7.522 11.791 -7.359 1.00 62.30 H new ATOM 0 HG23 ILE A 2 -6.843 11.634 -8.996 1.00 62.30 H new ATOM 0 HD11 ILE A 2 -9.149 7.663 -10.556 1.00 3.41 H new ATOM 0 HD12 ILE A 2 -8.603 7.276 -8.907 1.00 3.41 H new ATOM 0 HD13 ILE A 2 -9.957 8.404 -9.154 1.00 3.41 H new ATOM 27 N ARG A 3 -6.047 10.879 -5.859 1.00 71.20 N ATOM 28 CA ARG A 3 -5.954 11.337 -4.478 1.00 50.53 C ATOM 29 C ARG A 3 -6.709 12.650 -4.289 1.00 71.13 C ATOM 30 O ARG A 3 -6.215 13.720 -4.646 1.00 23.05 O ATOM 31 CB ARG A 3 -4.489 11.517 -4.076 1.00 11.03 C ATOM 32 CG ARG A 3 -4.273 11.576 -2.572 1.00 74.33 C ATOM 33 CD ARG A 3 -3.113 10.692 -2.141 1.00 51.31 C ATOM 34 NE ARG A 3 -2.688 10.977 -0.773 1.00 63.52 N ATOM 35 CZ ARG A 3 -1.888 11.986 -0.447 1.00 71.20 C ATOM 36 NH1 ARG A 3 -1.430 12.803 -1.385 1.00 61.13 N ATOM 37 NH2 ARG A 3 -1.546 12.180 0.820 1.00 24.42 N ATOM 0 H ARG A 3 -5.831 11.592 -6.556 1.00 71.20 H new ATOM 0 HA ARG A 3 -6.409 10.580 -3.839 1.00 50.53 H new ATOM 0 HB2 ARG A 3 -3.905 10.694 -4.486 1.00 11.03 H new ATOM 0 HB3 ARG A 3 -4.108 12.434 -4.526 1.00 11.03 H new ATOM 0 HG2 ARG A 3 -4.079 12.606 -2.271 1.00 74.33 H new ATOM 0 HG3 ARG A 3 -5.182 11.261 -2.060 1.00 74.33 H new ATOM 0 HD2 ARG A 3 -3.406 9.645 -2.219 1.00 51.31 H new ATOM 0 HD3 ARG A 3 -2.273 10.839 -2.820 1.00 51.31 H new ATOM 0 HE ARG A 3 -3.024 10.368 -0.027 1.00 63.52 H new ATOM 0 HH11 ARG A 3 -1.692 12.658 -2.360 1.00 61.13 H new ATOM 0 HH12 ARG A 3 -0.816 13.577 -1.132 1.00 61.13 H new ATOM 0 HH21 ARG A 3 -1.897 11.554 1.545 1.00 24.42 H new ATOM 0 HH22 ARG A 3 -0.932 12.955 1.069 1.00 24.42 H new ATOM 51 N CYS A 4 -7.910 12.560 -3.727 1.00 43.11 N ATOM 52 CA CYS A 4 -8.734 13.739 -3.491 1.00 74.12 C ATOM 53 C CYS A 4 -8.465 14.323 -2.107 1.00 74.13 C ATOM 54 O CYS A 4 -7.937 13.657 -1.217 1.00 65.21 O ATOM 55 CB CYS A 4 -10.217 13.386 -3.629 1.00 23.04 C ATOM 56 SG CYS A 4 -10.929 13.786 -5.257 1.00 45.20 S ATOM 0 H CYS A 4 -8.334 11.682 -3.427 1.00 43.11 H new ATOM 0 HA CYS A 4 -8.475 14.489 -4.238 1.00 74.12 H new ATOM 0 HB2 CYS A 4 -10.345 12.320 -3.441 1.00 23.04 H new ATOM 0 HB3 CYS A 4 -10.778 13.915 -2.859 1.00 23.04 H new ATOM 61 N PRO A 5 -8.838 15.598 -1.920 1.00 71.25 N ATOM 62 CA PRO A 5 -8.648 16.300 -0.648 1.00 31.33 C ATOM 63 C PRO A 5 -9.564 15.769 0.450 1.00 70.54 C ATOM 64 O PRO A 5 -10.583 16.380 0.772 1.00 31.52 O ATOM 65 CB PRO A 5 -9.004 17.750 -0.986 1.00 24.33 C ATOM 66 CG PRO A 5 -9.926 17.652 -2.151 1.00 72.43 C ATOM 67 CD PRO A 5 -9.474 16.452 -2.937 1.00 52.04 C ATOM 0 HA PRO A 5 -7.637 16.174 -0.260 1.00 31.33 H new ATOM 0 HB2 PRO A 5 -9.483 18.247 -0.143 1.00 24.33 H new ATOM 0 HB3 PRO A 5 -8.114 18.329 -1.233 1.00 24.33 H new ATOM 0 HG2 PRO A 5 -10.959 17.537 -1.823 1.00 72.43 H new ATOM 0 HG3 PRO A 5 -9.884 18.556 -2.759 1.00 72.43 H new ATOM 0 HD2 PRO A 5 -10.312 15.948 -3.418 1.00 52.04 H new ATOM 0 HD3 PRO A 5 -8.773 16.728 -3.725 1.00 52.04 H new ATOM 75 N LYS A 6 -9.195 14.627 1.021 1.00 2.20 N ATOM 76 CA LYS A 6 -9.982 14.014 2.084 1.00 22.51 C ATOM 77 C LYS A 6 -11.442 13.873 1.668 1.00 75.22 C ATOM 78 O LYS A 6 -12.329 14.488 2.261 1.00 62.51 O ATOM 79 CB LYS A 6 -9.883 14.845 3.365 1.00 54.52 C ATOM 80 CG LYS A 6 -8.581 14.647 4.120 1.00 2.13 C ATOM 81 CD LYS A 6 -7.734 15.909 4.113 1.00 33.13 C ATOM 82 CE LYS A 6 -6.255 15.587 3.966 1.00 30.03 C ATOM 83 NZ LYS A 6 -5.769 14.699 5.059 1.00 54.30 N ATOM 0 H LYS A 6 -8.355 14.107 0.765 1.00 2.20 H new ATOM 0 HA LYS A 6 -9.579 13.019 2.272 1.00 22.51 H new ATOM 0 HB2 LYS A 6 -9.990 15.900 3.113 1.00 54.52 H new ATOM 0 HB3 LYS A 6 -10.716 14.588 4.020 1.00 54.52 H new ATOM 0 HG2 LYS A 6 -8.796 14.358 5.149 1.00 2.13 H new ATOM 0 HG3 LYS A 6 -8.019 13.828 3.670 1.00 2.13 H new ATOM 0 HD2 LYS A 6 -8.050 16.556 3.294 1.00 33.13 H new ATOM 0 HD3 LYS A 6 -7.897 16.463 5.038 1.00 33.13 H new ATOM 0 HE2 LYS A 6 -6.082 15.106 3.003 1.00 30.03 H new ATOM 0 HE3 LYS A 6 -5.680 16.513 3.968 1.00 30.03 H new ATOM 0 HZ1 LYS A 6 -4.731 14.640 5.023 1.00 54.30 H new ATOM 0 HZ2 LYS A 6 -6.061 15.088 5.978 1.00 54.30 H new ATOM 0 HZ3 LYS A 6 -6.175 13.749 4.940 1.00 54.30 H new ATOM 97 N SER A 7 -11.686 13.059 0.646 1.00 70.24 N ATOM 98 CA SER A 7 -13.039 12.839 0.149 1.00 53.21 C ATOM 99 C SER A 7 -13.035 11.873 -1.032 1.00 45.41 C ATOM 100 O SER A 7 -12.444 12.154 -2.075 1.00 4.11 O ATOM 101 CB SER A 7 -13.675 14.168 -0.267 1.00 25.44 C ATOM 102 OG SER A 7 -12.734 14.999 -0.924 1.00 50.01 O ATOM 0 H SER A 7 -10.964 12.541 0.146 1.00 70.24 H new ATOM 0 HA SER A 7 -13.627 12.398 0.954 1.00 53.21 H new ATOM 0 HB2 SER A 7 -14.522 13.979 -0.927 1.00 25.44 H new ATOM 0 HB3 SER A 7 -14.065 14.680 0.613 1.00 25.44 H new ATOM 0 HG SER A 7 -13.164 15.841 -1.181 1.00 50.01 H new ATOM 108 N TRP A 8 -13.697 10.735 -0.860 1.00 0.42 N ATOM 109 CA TRP A 8 -13.770 9.727 -1.911 1.00 24.20 C ATOM 110 C TRP A 8 -14.879 10.055 -2.905 1.00 5.04 C ATOM 111 O TRP A 8 -15.856 9.316 -3.027 1.00 24.13 O ATOM 112 CB TRP A 8 -14.006 8.343 -1.303 1.00 44.22 C ATOM 113 CG TRP A 8 -12.757 7.707 -0.771 1.00 41.24 C ATOM 114 CD1 TRP A 8 -11.656 8.348 -0.280 1.00 10.54 C ATOM 115 CD2 TRP A 8 -12.481 6.305 -0.680 1.00 52.33 C ATOM 116 NE1 TRP A 8 -10.712 7.430 0.112 1.00 74.52 N ATOM 117 CE2 TRP A 8 -11.195 6.169 -0.123 1.00 3.12 C ATOM 118 CE3 TRP A 8 -13.196 5.152 -1.013 1.00 74.22 C ATOM 119 CZ2 TRP A 8 -10.611 4.926 0.107 1.00 40.14 C ATOM 120 CZ3 TRP A 8 -12.615 3.919 -0.785 1.00 75.13 C ATOM 121 CH2 TRP A 8 -11.334 3.814 -0.229 1.00 63.40 C ATOM 0 H TRP A 8 -14.191 10.487 -0.003 1.00 0.42 H new ATOM 0 HA TRP A 8 -12.819 9.725 -2.444 1.00 24.20 H new ATOM 0 HB2 TRP A 8 -14.734 8.428 -0.496 1.00 44.22 H new ATOM 0 HB3 TRP A 8 -14.443 7.691 -2.060 1.00 44.22 H new ATOM 0 HD1 TRP A 8 -11.544 9.420 -0.210 1.00 10.54 H new ATOM 0 HE1 TRP A 8 -9.800 7.651 0.513 1.00 74.52 H new ATOM 0 HE3 TRP A 8 -14.185 5.223 -1.441 1.00 74.22 H new ATOM 0 HZ2 TRP A 8 -9.623 4.843 0.535 1.00 40.14 H new ATOM 0 HZ3 TRP A 8 -13.158 3.021 -1.040 1.00 75.13 H new ATOM 0 HH2 TRP A 8 -10.908 2.836 -0.062 1.00 63.40 H new ATOM 132 N LYS A 9 -14.722 11.168 -3.613 1.00 64.25 N ATOM 133 CA LYS A 9 -15.709 11.594 -4.598 1.00 62.23 C ATOM 134 C LYS A 9 -15.045 11.899 -5.937 1.00 41.13 C ATOM 135 O LYS A 9 -15.152 11.122 -6.887 1.00 14.14 O ATOM 136 CB LYS A 9 -16.460 12.829 -4.096 1.00 73.23 C ATOM 137 CG LYS A 9 -17.548 12.510 -3.086 1.00 31.35 C ATOM 138 CD LYS A 9 -17.997 13.754 -2.337 1.00 64.14 C ATOM 139 CE LYS A 9 -17.547 13.723 -0.885 1.00 34.25 C ATOM 140 NZ LYS A 9 -17.523 15.085 -0.282 1.00 62.44 N ATOM 0 H LYS A 9 -13.920 11.792 -3.523 1.00 64.25 H new ATOM 0 HA LYS A 9 -16.418 10.779 -4.742 1.00 62.23 H new ATOM 0 HB2 LYS A 9 -15.747 13.519 -3.644 1.00 73.23 H new ATOM 0 HB3 LYS A 9 -16.906 13.344 -4.947 1.00 73.23 H new ATOM 0 HG2 LYS A 9 -18.401 12.065 -3.598 1.00 31.35 H new ATOM 0 HG3 LYS A 9 -17.180 11.770 -2.376 1.00 31.35 H new ATOM 0 HD2 LYS A 9 -17.592 14.640 -2.826 1.00 64.14 H new ATOM 0 HD3 LYS A 9 -19.083 13.834 -2.381 1.00 64.14 H new ATOM 0 HE2 LYS A 9 -18.217 13.083 -0.311 1.00 34.25 H new ATOM 0 HE3 LYS A 9 -16.553 13.281 -0.822 1.00 34.25 H new ATOM 0 HZ1 LYS A 9 -17.211 15.021 0.708 1.00 62.44 H new ATOM 0 HZ2 LYS A 9 -16.864 15.689 -0.814 1.00 62.44 H new ATOM 0 HZ3 LYS A 9 -18.477 15.498 -0.318 1.00 62.44 H new ATOM 154 N CYS A 10 -14.357 13.034 -6.007 1.00 15.15 N ATOM 155 CA CYS A 10 -13.675 13.442 -7.228 1.00 61.04 C ATOM 156 C CYS A 10 -14.652 13.515 -8.399 1.00 24.04 C ATOM 157 O CYS A 10 -14.858 12.533 -9.112 1.00 43.24 O ATOM 158 CB CYS A 10 -12.543 12.466 -7.555 1.00 4.20 C ATOM 159 SG CYS A 10 -11.467 12.075 -6.138 1.00 64.21 S ATOM 0 H CYS A 10 -14.257 13.688 -5.231 1.00 15.15 H new ATOM 0 HA CYS A 10 -13.255 14.435 -7.065 1.00 61.04 H new ATOM 0 HB2 CYS A 10 -12.974 11.540 -7.936 1.00 4.20 H new ATOM 0 HB3 CYS A 10 -11.934 12.887 -8.355 1.00 4.20 H new ATOM 164 N LYS A 11 -15.251 14.685 -8.590 1.00 4.52 N ATOM 165 CA LYS A 11 -16.205 14.889 -9.674 1.00 5.45 C ATOM 166 C LYS A 11 -15.618 14.438 -11.007 1.00 44.11 C ATOM 167 O LYS A 11 -14.413 14.548 -11.235 1.00 32.13 O ATOM 168 CB LYS A 11 -16.608 16.363 -9.755 1.00 14.35 C ATOM 169 CG LYS A 11 -17.891 16.684 -9.007 1.00 52.44 C ATOM 170 CD LYS A 11 -17.838 18.066 -8.377 1.00 32.35 C ATOM 171 CE LYS A 11 -18.656 19.073 -9.170 1.00 73.34 C ATOM 172 NZ LYS A 11 -18.912 20.317 -8.392 1.00 64.52 N ATOM 0 H LYS A 11 -15.093 15.507 -8.008 1.00 4.52 H new ATOM 0 HA LYS A 11 -17.090 14.287 -9.464 1.00 5.45 H new ATOM 0 HB2 LYS A 11 -15.800 16.975 -9.353 1.00 14.35 H new ATOM 0 HB3 LYS A 11 -16.728 16.641 -10.802 1.00 14.35 H new ATOM 0 HG2 LYS A 11 -18.737 16.628 -9.692 1.00 52.44 H new ATOM 0 HG3 LYS A 11 -18.058 15.936 -8.232 1.00 52.44 H new ATOM 0 HD2 LYS A 11 -18.213 18.015 -7.355 1.00 32.35 H new ATOM 0 HD3 LYS A 11 -16.802 18.401 -8.320 1.00 32.35 H new ATOM 0 HE2 LYS A 11 -18.130 19.323 -10.091 1.00 73.34 H new ATOM 0 HE3 LYS A 11 -19.606 18.623 -9.458 1.00 73.34 H new ATOM 0 HZ1 LYS A 11 -19.472 20.977 -8.968 1.00 64.52 H new ATOM 0 HZ2 LYS A 11 -19.436 20.083 -7.525 1.00 64.52 H new ATOM 0 HZ3 LYS A 11 -18.006 20.761 -8.139 1.00 64.52 H new ATOM 186 N ALA A 12 -16.477 13.932 -11.886 1.00 22.35 N ATOM 187 CA ALA A 12 -16.043 13.468 -13.198 1.00 34.44 C ATOM 188 C ALA A 12 -15.220 14.534 -13.913 1.00 33.43 C ATOM 189 O ALA A 12 -14.222 14.227 -14.565 1.00 53.44 O ATOM 190 CB ALA A 12 -17.246 13.072 -14.041 1.00 53.44 C ATOM 0 H ALA A 12 -17.477 13.833 -11.713 1.00 22.35 H new ATOM 0 HA ALA A 12 -15.409 12.593 -13.056 1.00 34.44 H new ATOM 0 HB1 ALA A 12 -16.908 12.727 -15.018 1.00 53.44 H new ATOM 0 HB2 ALA A 12 -17.792 12.271 -13.543 1.00 53.44 H new ATOM 0 HB3 ALA A 12 -17.902 13.934 -14.167 1.00 53.44 H new ATOM 196 N PHE A 13 -15.645 15.786 -13.786 1.00 53.33 N ATOM 197 CA PHE A 13 -14.948 16.898 -14.422 1.00 51.03 C ATOM 198 C PHE A 13 -13.494 16.961 -13.965 1.00 3.12 C ATOM 199 O PHE A 13 -12.572 16.790 -14.763 1.00 4.44 O ATOM 200 CB PHE A 13 -15.652 18.219 -14.104 1.00 33.40 C ATOM 201 CG PHE A 13 -15.281 19.336 -15.037 1.00 35.22 C ATOM 202 CD1 PHE A 13 -15.471 19.207 -16.403 1.00 53.12 C ATOM 203 CD2 PHE A 13 -14.742 20.515 -14.547 1.00 75.42 C ATOM 204 CE1 PHE A 13 -15.131 20.233 -17.264 1.00 54.44 C ATOM 205 CE2 PHE A 13 -14.401 21.544 -15.403 1.00 51.54 C ATOM 206 CZ PHE A 13 -14.595 21.403 -16.764 1.00 4.33 C ATOM 0 H PHE A 13 -16.469 16.056 -13.249 1.00 53.33 H new ATOM 0 HA PHE A 13 -14.965 16.736 -15.500 1.00 51.03 H new ATOM 0 HB2 PHE A 13 -16.730 18.066 -14.144 1.00 33.40 H new ATOM 0 HB3 PHE A 13 -15.410 18.514 -13.083 1.00 33.40 H new ATOM 0 HD1 PHE A 13 -15.890 18.294 -16.800 1.00 53.12 H new ATOM 0 HD2 PHE A 13 -14.587 20.630 -13.484 1.00 75.42 H new ATOM 0 HE1 PHE A 13 -15.284 20.120 -18.327 1.00 54.44 H new ATOM 0 HE2 PHE A 13 -13.983 22.458 -15.009 1.00 51.54 H new ATOM 0 HZ PHE A 13 -14.328 22.206 -17.435 1.00 4.33 H new ATOM 216 N LYS A 14 -13.296 17.208 -12.674 1.00 40.04 N ATOM 217 CA LYS A 14 -11.955 17.294 -12.108 1.00 32.51 C ATOM 218 C LYS A 14 -11.153 16.034 -12.417 1.00 23.43 C ATOM 219 O LYS A 14 -9.958 16.103 -12.701 1.00 45.25 O ATOM 220 CB LYS A 14 -12.031 17.504 -10.594 1.00 53.31 C ATOM 221 CG LYS A 14 -10.672 17.546 -9.917 1.00 34.33 C ATOM 222 CD LYS A 14 -10.771 18.092 -8.502 1.00 61.12 C ATOM 223 CE LYS A 14 -10.501 19.588 -8.462 1.00 44.24 C ATOM 224 NZ LYS A 14 -9.042 19.888 -8.423 1.00 74.42 N ATOM 0 H LYS A 14 -14.048 17.352 -12.000 1.00 40.04 H new ATOM 0 HA LYS A 14 -11.450 18.146 -12.562 1.00 32.51 H new ATOM 0 HB2 LYS A 14 -12.558 18.436 -10.391 1.00 53.31 H new ATOM 0 HB3 LYS A 14 -12.622 16.701 -10.153 1.00 53.31 H new ATOM 0 HG2 LYS A 14 -10.246 16.543 -9.892 1.00 34.33 H new ATOM 0 HG3 LYS A 14 -9.993 18.167 -10.501 1.00 34.33 H new ATOM 0 HD2 LYS A 14 -11.764 17.890 -8.101 1.00 61.12 H new ATOM 0 HD3 LYS A 14 -10.057 17.575 -7.861 1.00 61.12 H new ATOM 0 HE2 LYS A 14 -10.946 20.061 -9.338 1.00 44.24 H new ATOM 0 HE3 LYS A 14 -10.984 20.021 -7.586 1.00 44.24 H new ATOM 0 HZ1 LYS A 14 -8.900 20.918 -8.396 1.00 74.42 H new ATOM 0 HZ2 LYS A 14 -8.622 19.459 -7.574 1.00 74.42 H new ATOM 0 HZ3 LYS A 14 -8.584 19.497 -9.271 1.00 74.42 H new ATOM 238 N GLN A 15 -11.818 14.885 -12.359 1.00 74.44 N ATOM 239 CA GLN A 15 -11.166 13.610 -12.634 1.00 21.10 C ATOM 240 C GLN A 15 -10.516 13.617 -14.013 1.00 44.25 C ATOM 241 O GLN A 15 -9.361 13.220 -14.168 1.00 63.30 O ATOM 242 CB GLN A 15 -12.176 12.465 -12.539 1.00 51.14 C ATOM 243 CG GLN A 15 -12.686 12.219 -11.129 1.00 14.03 C ATOM 244 CD GLN A 15 -12.061 10.996 -10.487 1.00 53.10 C ATOM 245 OE1 GLN A 15 -10.762 11.065 -10.223 1.00 42.23 O flip ATOM 246 NE2 GLN A 15 -12.739 10.000 -10.231 1.00 63.41 N flip ATOM 0 H GLN A 15 -12.808 14.811 -12.124 1.00 74.44 H new ATOM 0 HA GLN A 15 -10.387 13.461 -11.886 1.00 21.10 H new ATOM 0 HB2 GLN A 15 -13.023 12.684 -13.190 1.00 51.14 H new ATOM 0 HB3 GLN A 15 -11.714 11.552 -12.914 1.00 51.14 H new ATOM 0 HG2 GLN A 15 -12.478 13.094 -10.514 1.00 14.03 H new ATOM 0 HG3 GLN A 15 -13.769 12.098 -11.154 1.00 14.03 H new ATOM 0 HE21 GLN A 15 -13.735 9.991 -10.451 1.00 63.41 H new ATOM 0 HE22 GLN A 15 -12.305 9.185 -9.799 1.00 63.41 H new ATOM 255 N ARG A 16 -11.265 14.071 -15.013 1.00 3.31 N ATOM 256 CA ARG A 16 -10.761 14.129 -16.380 1.00 33.40 C ATOM 257 C ARG A 16 -9.723 15.237 -16.531 1.00 71.40 C ATOM 258 O ARG A 16 -8.683 15.045 -17.160 1.00 45.35 O ATOM 259 CB ARG A 16 -11.913 14.357 -17.361 1.00 22.11 C ATOM 260 CG ARG A 16 -12.379 13.089 -18.058 1.00 53.52 C ATOM 261 CD ARG A 16 -13.881 12.895 -17.915 1.00 43.31 C ATOM 262 NE ARG A 16 -14.477 12.331 -19.123 1.00 12.21 N ATOM 263 CZ ARG A 16 -15.774 12.399 -19.402 1.00 71.55 C ATOM 264 NH1 ARG A 16 -16.606 13.003 -18.565 1.00 64.30 N ATOM 265 NH2 ARG A 16 -16.241 11.861 -20.522 1.00 54.11 N ATOM 0 H ARG A 16 -12.223 14.404 -14.902 1.00 3.31 H new ATOM 0 HA ARG A 16 -10.284 13.175 -16.605 1.00 33.40 H new ATOM 0 HB2 ARG A 16 -12.754 14.797 -16.825 1.00 22.11 H new ATOM 0 HB3 ARG A 16 -11.601 15.081 -18.113 1.00 22.11 H new ATOM 0 HG2 ARG A 16 -12.116 13.136 -19.115 1.00 53.52 H new ATOM 0 HG3 ARG A 16 -11.858 12.229 -17.637 1.00 53.52 H new ATOM 0 HD2 ARG A 16 -14.083 12.237 -17.070 1.00 43.31 H new ATOM 0 HD3 ARG A 16 -14.351 13.853 -17.692 1.00 43.31 H new ATOM 0 HE ARG A 16 -13.864 11.859 -19.788 1.00 12.21 H new ATOM 0 HH11 ARG A 16 -16.251 13.418 -17.703 1.00 64.30 H new ATOM 0 HH12 ARG A 16 -17.601 13.053 -18.783 1.00 64.30 H new ATOM 0 HH21 ARG A 16 -15.604 11.395 -21.168 1.00 54.11 H new ATOM 0 HH22 ARG A 16 -17.237 11.913 -20.736 1.00 54.11 H new ATOM 279 N VAL A 17 -10.014 16.396 -15.950 1.00 3.24 N ATOM 280 CA VAL A 17 -9.106 17.535 -16.019 1.00 23.22 C ATOM 281 C VAL A 17 -7.698 17.142 -15.585 1.00 0.34 C ATOM 282 O VAL A 17 -6.709 17.582 -16.174 1.00 35.51 O ATOM 283 CB VAL A 17 -9.597 18.699 -15.138 1.00 30.22 C ATOM 284 CG1 VAL A 17 -8.621 19.864 -15.199 1.00 53.14 C ATOM 285 CG2 VAL A 17 -10.991 19.137 -15.563 1.00 24.54 C ATOM 0 H VAL A 17 -10.871 16.571 -15.426 1.00 3.24 H new ATOM 0 HA VAL A 17 -9.085 17.861 -17.059 1.00 23.22 H new ATOM 0 HB VAL A 17 -9.648 18.354 -14.105 1.00 30.22 H new ATOM 0 HG11 VAL A 17 -8.985 20.677 -14.570 1.00 53.14 H new ATOM 0 HG12 VAL A 17 -7.644 19.539 -14.842 1.00 53.14 H new ATOM 0 HG13 VAL A 17 -8.534 20.212 -16.228 1.00 53.14 H new ATOM 0 HG21 VAL A 17 -11.323 19.960 -14.930 1.00 24.54 H new ATOM 0 HG22 VAL A 17 -10.968 19.465 -16.602 1.00 24.54 H new ATOM 0 HG23 VAL A 17 -11.682 18.300 -15.461 1.00 24.54 H new ATOM 295 N LEU A 18 -7.614 16.312 -14.551 1.00 3.52 N ATOM 296 CA LEU A 18 -6.326 15.859 -14.037 1.00 1.03 C ATOM 297 C LEU A 18 -5.462 15.289 -15.157 1.00 75.34 C ATOM 298 O LEU A 18 -4.269 15.577 -15.244 1.00 43.04 O ATOM 299 CB LEU A 18 -6.532 14.804 -12.949 1.00 22.33 C ATOM 300 CG LEU A 18 -5.280 14.381 -12.178 1.00 75.35 C ATOM 301 CD1 LEU A 18 -4.751 15.537 -11.344 1.00 31.40 C ATOM 302 CD2 LEU A 18 -5.578 13.177 -11.297 1.00 34.41 C ATOM 0 H LEU A 18 -8.422 15.939 -14.052 1.00 3.52 H new ATOM 0 HA LEU A 18 -5.811 16.719 -13.608 1.00 1.03 H new ATOM 0 HB2 LEU A 18 -7.262 15.185 -12.235 1.00 22.33 H new ATOM 0 HB3 LEU A 18 -6.968 13.917 -13.409 1.00 22.33 H new ATOM 0 HG LEU A 18 -4.512 14.098 -12.897 1.00 75.35 H new ATOM 0 HD11 LEU A 18 -3.860 15.218 -10.803 1.00 31.40 H new ATOM 0 HD12 LEU A 18 -4.498 16.372 -11.998 1.00 31.40 H new ATOM 0 HD13 LEU A 18 -5.515 15.852 -10.633 1.00 31.40 H new ATOM 0 HD21 LEU A 18 -4.676 12.890 -10.756 1.00 34.41 H new ATOM 0 HD22 LEU A 18 -6.363 13.433 -10.585 1.00 34.41 H new ATOM 0 HD23 LEU A 18 -5.909 12.345 -11.918 1.00 34.41 H new ATOM 314 N LYS A 19 -6.074 14.479 -16.015 1.00 54.21 N ATOM 315 CA LYS A 19 -5.364 13.870 -17.133 1.00 40.34 C ATOM 316 C LYS A 19 -5.298 14.826 -18.321 1.00 22.52 C ATOM 317 O LYS A 19 -4.317 14.838 -19.065 1.00 52.41 O ATOM 318 CB LYS A 19 -6.049 12.567 -17.551 1.00 53.31 C ATOM 319 CG LYS A 19 -5.092 11.529 -18.110 1.00 32.43 C ATOM 320 CD LYS A 19 -5.838 10.382 -18.772 1.00 41.43 C ATOM 321 CE LYS A 19 -5.732 9.103 -17.956 1.00 51.14 C ATOM 322 NZ LYS A 19 -6.751 9.051 -16.872 1.00 11.23 N ATOM 0 H LYS A 19 -7.061 14.229 -15.957 1.00 54.21 H new ATOM 0 HA LYS A 19 -4.347 13.650 -16.808 1.00 40.34 H new ATOM 0 HB2 LYS A 19 -6.566 12.145 -16.689 1.00 53.31 H new ATOM 0 HB3 LYS A 19 -6.808 12.790 -18.301 1.00 53.31 H new ATOM 0 HG2 LYS A 19 -4.427 11.999 -18.835 1.00 32.43 H new ATOM 0 HG3 LYS A 19 -4.465 11.141 -17.307 1.00 32.43 H new ATOM 0 HD2 LYS A 19 -6.887 10.651 -18.894 1.00 41.43 H new ATOM 0 HD3 LYS A 19 -5.435 10.212 -19.770 1.00 41.43 H new ATOM 0 HE2 LYS A 19 -5.856 8.242 -18.613 1.00 51.14 H new ATOM 0 HE3 LYS A 19 -4.735 9.031 -17.521 1.00 51.14 H new ATOM 0 HZ1 LYS A 19 -6.646 8.164 -16.339 1.00 11.23 H new ATOM 0 HZ2 LYS A 19 -6.617 9.859 -16.231 1.00 11.23 H new ATOM 0 HZ3 LYS A 19 -7.703 9.094 -17.288 1.00 11.23 H new ATOM 336 N ARG A 20 -6.346 15.624 -18.491 1.00 11.51 N ATOM 337 CA ARG A 20 -6.406 16.583 -19.588 1.00 11.13 C ATOM 338 C ARG A 20 -5.164 17.469 -19.604 1.00 1.00 C ATOM 339 O ARG A 20 -4.574 17.710 -20.658 1.00 40.31 O ATOM 340 CB ARG A 20 -7.662 17.449 -19.468 1.00 64.03 C ATOM 341 CG ARG A 20 -8.447 17.565 -20.764 1.00 72.43 C ATOM 342 CD ARG A 20 -8.990 18.971 -20.963 1.00 43.23 C ATOM 343 NE ARG A 20 -10.065 19.281 -20.025 1.00 32.21 N ATOM 344 CZ ARG A 20 -10.947 20.256 -20.214 1.00 34.21 C ATOM 345 NH1 ARG A 20 -10.882 21.011 -21.301 1.00 55.54 N ATOM 346 NH2 ARG A 20 -11.898 20.476 -19.314 1.00 45.03 N ATOM 0 H ARG A 20 -7.165 15.626 -17.884 1.00 11.51 H new ATOM 0 HA ARG A 20 -6.445 16.025 -20.524 1.00 11.13 H new ATOM 0 HB2 ARG A 20 -8.309 17.031 -18.697 1.00 64.03 H new ATOM 0 HB3 ARG A 20 -7.375 18.447 -19.136 1.00 64.03 H new ATOM 0 HG2 ARG A 20 -7.805 17.299 -21.604 1.00 72.43 H new ATOM 0 HG3 ARG A 20 -9.272 16.853 -20.756 1.00 72.43 H new ATOM 0 HD2 ARG A 20 -8.182 19.692 -20.840 1.00 43.23 H new ATOM 0 HD3 ARG A 20 -9.358 19.076 -21.984 1.00 43.23 H new ATOM 0 HE ARG A 20 -10.143 18.718 -19.178 1.00 32.21 H new ATOM 0 HH11 ARG A 20 -10.153 20.844 -21.995 1.00 55.54 H new ATOM 0 HH12 ARG A 20 -11.561 21.759 -21.444 1.00 55.54 H new ATOM 0 HH21 ARG A 20 -11.952 19.896 -18.477 1.00 45.03 H new ATOM 0 HH22 ARG A 20 -12.575 21.225 -19.460 1.00 45.03 H new ATOM 360 N LEU A 21 -4.772 17.951 -18.430 1.00 13.42 N ATOM 361 CA LEU A 21 -3.600 18.811 -18.308 1.00 52.44 C ATOM 362 C LEU A 21 -2.374 18.151 -18.930 1.00 4.13 C ATOM 363 O LEU A 21 -1.508 18.826 -19.488 1.00 41.05 O ATOM 364 CB LEU A 21 -3.330 19.134 -16.838 1.00 20.03 C ATOM 365 CG LEU A 21 -3.266 20.618 -16.477 1.00 12.51 C ATOM 366 CD1 LEU A 21 -2.920 20.796 -15.007 1.00 14.14 C ATOM 367 CD2 LEU A 21 -2.253 21.338 -17.356 1.00 31.24 C ATOM 0 H LEU A 21 -5.249 17.761 -17.549 1.00 13.42 H new ATOM 0 HA LEU A 21 -3.802 19.738 -18.845 1.00 52.44 H new ATOM 0 HB2 LEU A 21 -4.109 18.667 -16.235 1.00 20.03 H new ATOM 0 HB3 LEU A 21 -2.386 18.670 -16.553 1.00 20.03 H new ATOM 0 HG LEU A 21 -4.248 21.057 -16.654 1.00 12.51 H new ATOM 0 HD11 LEU A 21 -2.879 21.859 -14.769 1.00 14.14 H new ATOM 0 HD12 LEU A 21 -3.682 20.316 -14.393 1.00 14.14 H new ATOM 0 HD13 LEU A 21 -1.951 20.341 -14.804 1.00 14.14 H new ATOM 0 HD21 LEU A 21 -2.221 22.393 -17.085 1.00 31.24 H new ATOM 0 HD22 LEU A 21 -1.267 20.896 -17.212 1.00 31.24 H new ATOM 0 HD23 LEU A 21 -2.545 21.241 -18.402 1.00 31.24 H new ATOM 379 N LEU A 22 -2.306 16.828 -18.830 1.00 54.14 N ATOM 380 CA LEU A 22 -1.187 16.075 -19.385 1.00 4.12 C ATOM 381 C LEU A 22 -1.318 15.940 -20.898 1.00 65.24 C ATOM 382 O LEU A 22 -0.426 16.339 -21.647 1.00 1.34 O ATOM 383 CB LEU A 22 -1.110 14.689 -18.742 1.00 55.11 C ATOM 384 CG LEU A 22 -0.448 14.623 -17.366 1.00 24.13 C ATOM 385 CD1 LEU A 22 0.980 15.141 -17.436 1.00 5.04 C ATOM 386 CD2 LEU A 22 -1.255 15.414 -16.347 1.00 24.15 C ATOM 0 H LEU A 22 -3.013 16.255 -18.370 1.00 54.14 H new ATOM 0 HA LEU A 22 -0.270 16.621 -19.166 1.00 4.12 H new ATOM 0 HB2 LEU A 22 -2.122 14.294 -18.655 1.00 55.11 H new ATOM 0 HB3 LEU A 22 -0.567 14.027 -19.417 1.00 55.11 H new ATOM 0 HG LEU A 22 -0.420 13.581 -17.047 1.00 24.13 H new ATOM 0 HD11 LEU A 22 1.436 15.087 -16.447 1.00 5.04 H new ATOM 0 HD12 LEU A 22 1.554 14.532 -18.134 1.00 5.04 H new ATOM 0 HD13 LEU A 22 0.975 16.176 -17.777 1.00 5.04 H new ATOM 0 HD21 LEU A 22 -0.769 15.356 -15.373 1.00 24.15 H new ATOM 0 HD22 LEU A 22 -1.315 16.456 -16.661 1.00 24.15 H new ATOM 0 HD23 LEU A 22 -2.260 14.998 -16.276 1.00 24.15 H new ATOM 398 N ALA A 23 -2.436 15.376 -21.342 1.00 70.34 N ATOM 399 CA ALA A 23 -2.686 15.192 -22.767 1.00 23.14 C ATOM 400 C ALA A 23 -2.450 16.487 -23.537 1.00 23.40 C ATOM 401 O ALA A 23 -1.902 16.473 -24.639 1.00 5.03 O ATOM 402 CB ALA A 23 -4.105 14.692 -22.993 1.00 64.45 C ATOM 0 H ALA A 23 -3.184 15.038 -20.736 1.00 70.34 H new ATOM 0 HA ALA A 23 -1.986 14.445 -23.141 1.00 23.14 H new ATOM 0 HB1 ALA A 23 -4.278 14.559 -24.061 1.00 64.45 H new ATOM 0 HB2 ALA A 23 -4.241 13.739 -22.482 1.00 64.45 H new ATOM 0 HB3 ALA A 23 -4.814 15.419 -22.598 1.00 64.45 H new ATOM 408 N MET A 24 -2.868 17.603 -22.950 1.00 43.42 N ATOM 409 CA MET A 24 -2.701 18.907 -23.582 1.00 62.14 C ATOM 410 C MET A 24 -1.266 19.403 -23.435 1.00 21.02 C ATOM 411 O MET A 24 -0.700 19.981 -24.363 1.00 44.33 O ATOM 412 CB MET A 24 -3.669 19.922 -22.971 1.00 70.43 C ATOM 413 CG MET A 24 -3.567 21.307 -23.588 1.00 43.14 C ATOM 414 SD MET A 24 -2.903 22.530 -22.442 1.00 45.54 S ATOM 415 CE MET A 24 -2.140 23.683 -23.582 1.00 53.10 C ATOM 0 H MET A 24 -3.325 17.631 -22.038 1.00 43.42 H new ATOM 0 HA MET A 24 -2.922 18.799 -24.644 1.00 62.14 H new ATOM 0 HB2 MET A 24 -4.689 19.555 -23.088 1.00 70.43 H new ATOM 0 HB3 MET A 24 -3.478 19.995 -21.900 1.00 70.43 H new ATOM 0 HG2 MET A 24 -2.932 21.261 -24.472 1.00 43.14 H new ATOM 0 HG3 MET A 24 -4.555 21.626 -23.921 1.00 43.14 H new ATOM 0 HE1 MET A 24 -1.684 24.500 -23.023 1.00 53.10 H new ATOM 0 HE2 MET A 24 -1.374 23.168 -24.162 1.00 53.10 H new ATOM 0 HE3 MET A 24 -2.897 24.083 -24.256 1.00 53.10 H new ATOM 425 N LEU A 25 -0.683 19.174 -22.263 1.00 72.12 N ATOM 426 CA LEU A 25 0.686 19.598 -21.994 1.00 45.00 C ATOM 427 C LEU A 25 1.636 19.093 -23.076 1.00 35.20 C ATOM 428 O LEU A 25 2.356 19.874 -23.697 1.00 65.22 O ATOM 429 CB LEU A 25 1.139 19.089 -20.624 1.00 70.03 C ATOM 430 CG LEU A 25 2.640 19.164 -20.343 1.00 0.44 C ATOM 431 CD1 LEU A 25 3.102 20.612 -20.297 1.00 4.43 C ATOM 432 CD2 LEU A 25 2.974 18.454 -19.039 1.00 3.21 C ATOM 0 H LEU A 25 -1.137 18.697 -21.484 1.00 72.12 H new ATOM 0 HA LEU A 25 0.709 20.688 -21.996 1.00 45.00 H new ATOM 0 HB2 LEU A 25 0.617 19.660 -19.856 1.00 70.03 H new ATOM 0 HB3 LEU A 25 0.822 18.051 -20.521 1.00 70.03 H new ATOM 0 HG LEU A 25 3.168 18.661 -21.153 1.00 0.44 H new ATOM 0 HD11 LEU A 25 4.173 20.646 -20.096 1.00 4.43 H new ATOM 0 HD12 LEU A 25 2.897 21.090 -21.255 1.00 4.43 H new ATOM 0 HD13 LEU A 25 2.568 21.140 -19.507 1.00 4.43 H new ATOM 0 HD21 LEU A 25 4.046 18.517 -18.855 1.00 3.21 H new ATOM 0 HD22 LEU A 25 2.436 18.929 -18.218 1.00 3.21 H new ATOM 0 HD23 LEU A 25 2.679 17.407 -19.109 1.00 3.21 H new ATOM 444 N ARG A 26 1.628 17.782 -23.297 1.00 44.43 N ATOM 445 CA ARG A 26 2.488 17.173 -24.305 1.00 52.01 C ATOM 446 C ARG A 26 1.670 16.331 -25.280 1.00 30.22 C ATOM 447 O ARG A 26 1.408 16.749 -26.407 1.00 50.31 O ATOM 448 CB ARG A 26 3.557 16.306 -23.638 1.00 32.24 C ATOM 449 CG ARG A 26 4.874 17.030 -23.410 1.00 72.45 C ATOM 450 CD ARG A 26 6.042 16.260 -24.006 1.00 4.00 C ATOM 451 NE ARG A 26 6.481 16.829 -25.277 1.00 63.24 N ATOM 452 CZ ARG A 26 7.448 16.305 -26.022 1.00 64.21 C ATOM 453 NH1 ARG A 26 8.074 15.205 -25.625 1.00 12.34 N ATOM 454 NH2 ARG A 26 7.791 16.880 -27.167 1.00 44.45 N ATOM 0 H ARG A 26 1.036 17.122 -22.792 1.00 44.43 H new ATOM 0 HA ARG A 26 2.975 17.973 -24.862 1.00 52.01 H new ATOM 0 HB2 ARG A 26 3.178 15.949 -22.680 1.00 32.24 H new ATOM 0 HB3 ARG A 26 3.738 15.427 -24.257 1.00 32.24 H new ATOM 0 HG2 ARG A 26 4.826 18.024 -23.856 1.00 72.45 H new ATOM 0 HG3 ARG A 26 5.035 17.167 -22.341 1.00 72.45 H new ATOM 0 HD2 ARG A 26 6.874 16.261 -23.302 1.00 4.00 H new ATOM 0 HD3 ARG A 26 5.752 15.220 -24.155 1.00 4.00 H new ATOM 0 HE ARG A 26 6.020 17.675 -25.611 1.00 63.24 H new ATOM 0 HH11 ARG A 26 7.813 14.759 -24.745 1.00 12.34 H new ATOM 0 HH12 ARG A 26 8.816 14.805 -26.199 1.00 12.34 H new ATOM 0 HH21 ARG A 26 7.312 17.726 -27.477 1.00 44.45 H new ATOM 0 HH22 ARG A 26 8.534 16.476 -27.738 1.00 44.45 H new ATOM 468 N GLN A 27 1.271 15.143 -24.837 1.00 31.11 N ATOM 469 CA GLN A 27 0.484 14.242 -25.671 1.00 43.10 C ATOM 470 C GLN A 27 0.164 12.951 -24.926 1.00 30.43 C ATOM 471 O GLN A 27 0.104 11.875 -25.523 1.00 53.41 O ATOM 472 CB GLN A 27 1.235 13.925 -26.965 1.00 43.14 C ATOM 473 CG GLN A 27 2.698 13.571 -26.749 1.00 51.31 C ATOM 474 CD GLN A 27 3.449 13.375 -28.051 1.00 24.52 C ATOM 475 OE1 GLN A 27 2.859 13.399 -29.131 1.00 65.24 O ATOM 476 NE2 GLN A 27 4.759 13.178 -27.955 1.00 2.23 N ATOM 0 H GLN A 27 1.480 14.782 -23.906 1.00 31.11 H new ATOM 0 HA GLN A 27 -0.454 14.740 -25.916 1.00 43.10 H new ATOM 0 HB2 GLN A 27 0.740 13.095 -27.469 1.00 43.14 H new ATOM 0 HB3 GLN A 27 1.173 14.785 -27.631 1.00 43.14 H new ATOM 0 HG2 GLN A 27 3.178 14.362 -26.173 1.00 51.31 H new ATOM 0 HG3 GLN A 27 2.763 12.659 -26.155 1.00 51.31 H new ATOM 0 HE21 GLN A 27 5.207 13.166 -27.039 1.00 2.23 H new ATOM 0 HE22 GLN A 27 5.317 13.039 -28.797 1.00 2.23 H new ATOM 485 N HIS A 28 -0.040 13.063 -23.617 1.00 54.41 N ATOM 486 CA HIS A 28 -0.355 11.904 -22.790 1.00 1.13 C ATOM 487 C HIS A 28 -1.521 11.117 -23.379 1.00 34.51 C ATOM 488 O HIS A 28 -2.397 11.682 -24.033 1.00 31.11 O ATOM 489 CB HIS A 28 -0.690 12.344 -21.364 1.00 42.12 C ATOM 490 CG HIS A 28 -0.889 11.202 -20.416 1.00 4.01 C ATOM 491 ND1 HIS A 28 0.111 10.722 -19.596 1.00 14.23 N ATOM 492 CD2 HIS A 28 -1.981 10.445 -20.159 1.00 25.43 C ATOM 493 CE1 HIS A 28 -0.358 9.718 -18.876 1.00 44.12 C ATOM 494 NE2 HIS A 28 -1.625 9.530 -19.199 1.00 25.34 N ATOM 0 H HIS A 28 0.007 13.945 -23.107 1.00 54.41 H new ATOM 0 HA HIS A 28 0.522 11.257 -22.766 1.00 1.13 H new ATOM 0 HB2 HIS A 28 0.113 12.980 -20.991 1.00 42.12 H new ATOM 0 HB3 HIS A 28 -1.595 12.951 -21.383 1.00 42.12 H new ATOM 0 HD1 HIS A 28 1.063 11.085 -19.552 1.00 14.23 H new ATOM 0 HD2 HIS A 28 -2.952 10.542 -20.623 1.00 25.43 H new ATOM 0 HE1 HIS A 28 0.200 9.148 -18.148 1.00 44.12 H new ATOM 502 N ALA A 29 -1.525 9.809 -23.143 1.00 32.41 N ATOM 503 CA ALA A 29 -2.584 8.944 -23.649 1.00 11.20 C ATOM 504 C ALA A 29 -2.484 7.546 -23.050 1.00 34.53 C ATOM 505 O ALA A 29 -1.909 6.640 -23.654 1.00 4.14 O ATOM 506 CB ALA A 29 -2.528 8.875 -25.168 1.00 31.01 C ATOM 0 H ALA A 29 -0.807 9.325 -22.604 1.00 32.41 H new ATOM 0 HA ALA A 29 -3.542 9.371 -23.351 1.00 11.20 H new ATOM 0 HB1 ALA A 29 -3.324 8.226 -25.532 1.00 31.01 H new ATOM 0 HB2 ALA A 29 -2.657 9.875 -25.583 1.00 31.01 H new ATOM 0 HB3 ALA A 29 -1.563 8.475 -25.479 1.00 31.01 H new ATOM 512 N PHE A 30 -3.048 7.376 -21.858 1.00 71.33 N ATOM 513 CA PHE A 30 -3.021 6.087 -21.176 1.00 40.04 C ATOM 514 C PHE A 30 -3.779 5.032 -21.977 1.00 0.10 C ATOM 515 O PHE A 30 -4.375 5.333 -23.011 1.00 3.14 O ATOM 516 CB PHE A 30 -3.626 6.214 -19.777 1.00 32.21 C ATOM 517 CG PHE A 30 -3.416 4.998 -18.920 1.00 45.23 C ATOM 518 CD1 PHE A 30 -4.290 3.926 -18.989 1.00 74.10 C ATOM 519 CD2 PHE A 30 -2.342 4.927 -18.047 1.00 14.53 C ATOM 520 CE1 PHE A 30 -4.099 2.807 -18.201 1.00 71.43 C ATOM 521 CE2 PHE A 30 -2.146 3.810 -17.257 1.00 2.43 C ATOM 522 CZ PHE A 30 -3.025 2.748 -17.335 1.00 41.20 C ATOM 0 H PHE A 30 -3.529 8.115 -21.345 1.00 71.33 H new ATOM 0 HA PHE A 30 -1.981 5.772 -21.087 1.00 40.04 H new ATOM 0 HB2 PHE A 30 -3.190 7.080 -19.279 1.00 32.21 H new ATOM 0 HB3 PHE A 30 -4.695 6.404 -19.868 1.00 32.21 H new ATOM 0 HD1 PHE A 30 -5.130 3.965 -19.666 1.00 74.10 H new ATOM 0 HD2 PHE A 30 -1.650 5.754 -17.983 1.00 14.53 H new ATOM 0 HE1 PHE A 30 -4.789 1.979 -18.262 1.00 71.43 H new ATOM 0 HE2 PHE A 30 -1.306 3.768 -16.579 1.00 2.43 H new ATOM 0 HZ PHE A 30 -2.873 1.873 -16.720 1.00 41.20 H new TER 532 PHE A 30