USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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+ -121:sc= 0.0949 (180deg=0) USER MOD Single : A 4 SER OG : rot 150:sc= -0.53 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.762 F(o=-1.6!,f=-0.76) USER MOD Single : A 11 HIS : no HD1:sc= -0.117 K(o=-0.12,f=-2.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.939! C(o=-0.94!,f=-0.94!) USER MOD Single : A 18 HIS : no HE2:sc= -1.75 K(o=-1.8,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -2.81! C(o=-2.8!,f=-3.2!) USER MOD Single : A 23 HIS : no HD1:sc= -3.04! C(o=-3!,f=-7.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 67.507 12.841 1.142 1.00 0.00 N ATOM 2 CA GLY A 1 67.061 12.870 -0.239 1.00 0.00 C ATOM 3 C GLY A 1 66.425 14.198 -0.602 1.00 0.00 C ATOM 4 O GLY A 1 66.201 15.046 0.261 1.00 0.00 O ATOM 0 H1 GLY A 1 68.530 12.656 1.173 1.00 0.00 H new ATOM 0 H2 GLY A 1 67.307 13.758 1.591 1.00 0.00 H new ATOM 0 H3 GLY A 1 67.004 12.088 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 1 67.909 12.682 -0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 1 66.343 12.067 -0.405 1.00 0.00 H new ATOM 10 N TRP A 2 66.133 14.377 -1.886 1.00 0.00 N ATOM 11 CA TRP A 2 65.520 15.614 -2.355 1.00 0.00 C ATOM 12 C TRP A 2 64.125 15.780 -1.759 1.00 0.00 C ATOM 13 O TRP A 2 63.623 14.890 -1.072 1.00 0.00 O ATOM 14 CB TRP A 2 65.428 15.605 -3.882 1.00 0.00 C ATOM 15 CG TRP A 2 64.966 16.944 -4.362 1.00 0.00 C ATOM 16 CD1 TRP A 2 63.753 17.201 -4.906 1.00 0.00 C ATOM 17 CD2 TRP A 2 65.687 18.211 -4.351 1.00 0.00 C ATOM 18 NE1 TRP A 2 63.679 18.544 -5.230 1.00 0.00 N ATOM 19 CE2 TRP A 2 64.843 19.213 -4.910 1.00 0.00 C ATOM 20 CE3 TRP A 2 66.982 18.591 -3.915 1.00 0.00 C ATOM 21 CZ2 TRP A 2 65.269 20.548 -5.033 1.00 0.00 C ATOM 22 CZ3 TRP A 2 67.415 19.932 -4.035 1.00 0.00 C ATOM 23 CH2 TRP A 2 66.559 20.909 -4.594 1.00 0.00 C ATOM 0 H TRP A 2 66.309 13.687 -2.616 1.00 0.00 H new ATOM 0 HA TRP A 2 66.141 16.450 -2.034 1.00 0.00 H new ATOM 0 HB2 TRP A 2 66.400 15.368 -4.314 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.735 14.830 -4.211 1.00 0.00 H new ATOM 0 HD1 TRP A 2 62.969 16.474 -5.062 1.00 0.00 H new ATOM 0 HE1 TRP A 2 62.863 18.986 -5.654 1.00 0.00 H new ATOM 0 HE3 TRP A 2 67.642 17.851 -3.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 64.612 21.291 -5.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 68.403 20.211 -3.699 1.00 0.00 H new ATOM 0 HH2 TRP A 2 66.894 21.932 -4.685 1.00 0.00 H new ATOM 34 N GLY A 3 63.505 16.924 -2.028 1.00 0.00 N ATOM 35 CA GLY A 3 62.173 17.197 -1.517 1.00 0.00 C ATOM 36 C GLY A 3 61.110 16.413 -2.262 1.00 0.00 C ATOM 37 O GLY A 3 59.916 16.578 -2.014 1.00 0.00 O ATOM 0 H GLY A 3 63.904 17.672 -2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.133 16.947 -0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.963 18.263 -1.601 1.00 0.00 H new ATOM 41 N SER A 4 61.548 15.556 -3.178 1.00 0.00 N ATOM 42 CA SER A 4 60.620 14.747 -3.959 1.00 0.00 C ATOM 43 C SER A 4 59.658 15.638 -4.743 1.00 0.00 C ATOM 44 O SER A 4 59.481 16.811 -4.417 1.00 0.00 O ATOM 45 CB SER A 4 59.831 13.817 -3.035 1.00 0.00 C ATOM 46 OG SER A 4 59.214 12.799 -3.810 1.00 0.00 O ATOM 0 H SER A 4 62.533 15.404 -3.397 1.00 0.00 H new ATOM 0 HA SER A 4 61.194 14.148 -4.666 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.495 13.373 -2.293 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.076 14.383 -2.489 1.00 0.00 H new ATOM 0 HG SER A 4 59.132 11.983 -3.273 1.00 0.00 H new ATOM 52 N ILE A 5 59.044 15.071 -5.779 1.00 0.00 N ATOM 53 CA ILE A 5 58.103 15.823 -6.610 1.00 0.00 C ATOM 54 C ILE A 5 56.729 15.892 -5.945 1.00 0.00 C ATOM 55 O ILE A 5 55.760 15.310 -6.435 1.00 0.00 O ATOM 56 CB ILE A 5 57.954 15.166 -7.999 1.00 0.00 C ATOM 57 CG1 ILE A 5 59.349 14.827 -8.543 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.245 16.132 -8.958 1.00 0.00 C ATOM 59 CD1 ILE A 5 59.240 14.266 -9.967 1.00 0.00 C ATOM 0 H ILE A 5 59.179 14.101 -6.063 1.00 0.00 H new ATOM 0 HA ILE A 5 58.501 16.831 -6.726 1.00 0.00 H new ATOM 0 HB ILE A 5 57.361 14.255 -7.912 1.00 0.00 H new ATOM 0 HG12 ILE A 5 59.974 15.720 -8.543 1.00 0.00 H new ATOM 0 HG13 ILE A 5 59.834 14.098 -7.893 1.00 0.00 H new ATOM 0 HG21 ILE A 5 57.143 15.663 -9.937 1.00 0.00 H new ATOM 0 HG22 ILE A 5 56.257 16.374 -8.566 1.00 0.00 H new ATOM 0 HG23 ILE A 5 57.831 17.046 -9.053 1.00 0.00 H new ATOM 0 HD11 ILE A 5 60.236 14.029 -10.342 1.00 0.00 H new ATOM 0 HD12 ILE A 5 58.632 13.361 -9.956 1.00 0.00 H new ATOM 0 HD13 ILE A 5 58.775 15.008 -10.616 1.00 0.00 H new ATOM 71 N PHE A 6 56.653 16.614 -4.832 1.00 0.00 N ATOM 72 CA PHE A 6 55.393 16.768 -4.108 1.00 0.00 C ATOM 73 C PHE A 6 54.775 15.410 -3.780 1.00 0.00 C ATOM 74 O PHE A 6 53.626 15.337 -3.344 1.00 0.00 O ATOM 75 CB PHE A 6 54.409 17.592 -4.945 1.00 0.00 C ATOM 76 CG PHE A 6 54.886 19.025 -5.028 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.869 19.386 -5.975 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.351 20.002 -4.159 1.00 0.00 C ATOM 79 CE1 PHE A 6 56.317 20.723 -6.052 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.798 21.338 -4.237 1.00 0.00 C ATOM 81 CZ PHE A 6 55.781 21.699 -5.184 1.00 0.00 C ATOM 0 H PHE A 6 57.445 17.101 -4.412 1.00 0.00 H new ATOM 0 HA PHE A 6 55.602 17.285 -3.171 1.00 0.00 H new ATOM 0 HB2 PHE A 6 54.324 17.168 -5.946 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.416 17.554 -4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 6 56.278 18.640 -6.640 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.599 19.726 -3.434 1.00 0.00 H new ATOM 0 HE1 PHE A 6 57.070 20.999 -6.775 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.388 22.084 -3.572 1.00 0.00 H new ATOM 0 HZ PHE A 6 56.123 22.722 -5.244 1.00 0.00 H new ATOM 91 N LYS A 7 55.536 14.341 -3.983 1.00 0.00 N ATOM 92 CA LYS A 7 55.032 13.002 -3.692 1.00 0.00 C ATOM 93 C LYS A 7 54.912 12.801 -2.185 1.00 0.00 C ATOM 94 O LYS A 7 53.810 12.705 -1.647 1.00 0.00 O ATOM 95 CB LYS A 7 55.966 11.941 -4.280 1.00 0.00 C ATOM 96 CG LYS A 7 56.057 12.116 -5.801 1.00 0.00 C ATOM 97 CD LYS A 7 56.664 10.858 -6.437 1.00 0.00 C ATOM 98 CE LYS A 7 58.055 10.592 -5.851 1.00 0.00 C ATOM 99 NZ LYS A 7 58.785 9.633 -6.729 1.00 0.00 N ATOM 0 H LYS A 7 56.490 14.372 -4.342 1.00 0.00 H new ATOM 0 HA LYS A 7 54.047 12.898 -4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.957 12.028 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 7 55.596 10.944 -4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.065 12.301 -6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.669 12.986 -6.040 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.015 10.001 -6.258 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.734 10.984 -7.517 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.612 11.525 -5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.966 10.185 -4.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 59.730 9.450 -6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 58.254 8.740 -6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.881 10.039 -7.682 1.00 0.00 H new ATOM 113 N HIS A 8 56.056 12.742 -1.510 1.00 0.00 N ATOM 114 CA HIS A 8 56.072 12.558 -0.062 1.00 0.00 C ATOM 115 C HIS A 8 55.707 13.860 0.643 1.00 0.00 C ATOM 116 O HIS A 8 56.530 14.449 1.344 1.00 0.00 O ATOM 117 CB HIS A 8 57.462 12.102 0.388 1.00 0.00 C ATOM 118 CG HIS A 8 57.467 11.897 1.878 1.00 0.00 C ATOM 119 ND1 HIS A 8 56.463 11.944 2.815 1.00 0.00 N flip ATOM 120 CD2 HIS A 8 58.624 11.598 2.580 1.00 0.00 C flip ATOM 121 CE1 HIS A 8 56.987 11.680 4.077 1.00 0.00 C flip ATOM 122 NE2 HIS A 8 58.292 11.479 3.878 1.00 0.00 N flip ATOM 0 H HIS A 8 56.978 12.818 -1.939 1.00 0.00 H new ATOM 0 HA HIS A 8 55.338 11.797 0.201 1.00 0.00 H new ATOM 0 HB2 HIS A 8 57.733 11.175 -0.118 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.208 12.847 0.111 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.613 11.482 2.161 1.00 0.00 H new ATOM 0 HE1 HIS A 8 56.453 11.645 5.015 1.00 0.00 H new ATOM 0 HE2 HIS A 8 58.957 11.262 4.620 1.00 0.00 H new ATOM 130 N GLY A 9 54.468 14.306 0.451 1.00 0.00 N ATOM 131 CA GLY A 9 54.008 15.535 1.071 1.00 0.00 C ATOM 132 C GLY A 9 52.500 15.681 0.999 1.00 0.00 C ATOM 133 O GLY A 9 51.892 16.345 1.837 1.00 0.00 O ATOM 0 H GLY A 9 53.772 13.834 -0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.324 15.555 2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.478 16.387 0.579 1.00 0.00 H new ATOM 137 N ARG A 10 51.894 15.053 -0.008 1.00 0.00 N ATOM 138 CA ARG A 10 50.443 15.118 -0.181 1.00 0.00 C ATOM 139 C ARG A 10 49.948 13.931 -1.000 1.00 0.00 C ATOM 140 O ARG A 10 48.835 13.950 -1.526 1.00 0.00 O ATOM 141 CB ARG A 10 50.053 16.424 -0.878 1.00 0.00 C ATOM 142 CG ARG A 10 50.882 16.597 -2.153 1.00 0.00 C ATOM 143 CD ARG A 10 50.337 17.781 -2.957 1.00 0.00 C ATOM 144 NE ARG A 10 50.349 19.005 -2.108 1.00 0.00 N ATOM 145 CZ ARG A 10 49.918 20.138 -2.590 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.945 20.149 -3.461 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.459 21.260 -2.202 1.00 0.00 N ATOM 0 H ARG A 10 52.381 14.497 -0.712 1.00 0.00 H new ATOM 0 HA ARG A 10 49.978 15.084 0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.991 16.414 -1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.218 17.268 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.928 16.766 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.842 15.687 -2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.943 17.938 -3.849 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.322 17.569 -3.294 1.00 0.00 H new ATOM 0 HE ARG A 10 50.694 18.957 -1.149 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.522 19.272 -3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.608 21.035 -3.838 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.219 21.251 -1.522 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.122 22.146 -2.579 1.00 0.00 H new ATOM 161 N HIS A 11 50.778 12.897 -1.098 1.00 0.00 N ATOM 162 CA HIS A 11 50.411 11.700 -1.850 1.00 0.00 C ATOM 163 C HIS A 11 51.204 10.515 -1.382 1.00 0.00 C ATOM 164 O HIS A 11 52.358 10.648 -0.980 1.00 0.00 O ATOM 165 CB HIS A 11 50.614 11.919 -3.350 1.00 0.00 C ATOM 166 CG HIS A 11 50.171 10.694 -4.102 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.973 10.053 -3.832 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.757 9.981 -5.118 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.876 9.005 -4.669 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.937 8.915 -5.476 1.00 0.00 N ATOM 0 H HIS A 11 51.703 12.863 -0.670 1.00 0.00 H new ATOM 0 HA HIS A 11 49.355 11.500 -1.672 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.045 12.787 -3.682 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.663 12.127 -3.559 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.710 10.212 -5.571 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.042 8.319 -4.687 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.109 8.216 -6.199 1.00 0.00 H new ATOM 178 N ALA A 12 50.517 9.368 -1.417 1.00 0.00 N ATOM 179 CA ALA A 12 51.037 8.074 -0.977 1.00 0.00 C ATOM 180 C ALA A 12 51.160 8.059 0.516 1.00 0.00 C ATOM 181 O ALA A 12 50.795 7.094 1.181 1.00 0.00 O ATOM 182 CB ALA A 12 52.338 7.889 -1.466 1.00 0.00 C ATOM 0 H ALA A 12 49.558 9.315 -1.762 1.00 0.00 H new ATOM 0 HA ALA A 12 50.357 7.302 -1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.718 6.923 -1.134 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.325 7.918 -2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.984 8.682 -1.090 1.00 0.00 H new ATOM 188 N ALA A 13 51.442 9.264 1.055 1.00 0.00 N ATOM 189 CA ALA A 13 51.252 9.403 2.446 1.00 0.00 C ATOM 190 C ALA A 13 49.747 9.140 2.413 1.00 0.00 C ATOM 191 O ALA A 13 49.026 9.117 3.411 1.00 0.00 O ATOM 192 CB ALA A 13 51.584 10.809 2.932 1.00 0.00 C ATOM 0 H ALA A 13 51.780 10.086 0.555 1.00 0.00 H new ATOM 0 HA ALA A 13 51.857 8.780 3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.423 10.869 4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.626 11.035 2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.940 11.530 2.428 1.00 0.00 H new ATOM 198 N LYS A 14 49.352 8.867 1.104 1.00 0.00 N ATOM 199 CA LYS A 14 47.991 8.508 0.716 1.00 0.00 C ATOM 200 C LYS A 14 47.917 7.093 0.163 1.00 0.00 C ATOM 201 O LYS A 14 48.874 6.350 0.218 1.00 0.00 O ATOM 202 CB LYS A 14 47.623 9.424 -0.431 1.00 0.00 C ATOM 203 CG LYS A 14 46.095 9.452 -0.722 1.00 0.00 C ATOM 204 CD LYS A 14 45.647 10.871 -1.101 1.00 0.00 C ATOM 205 CE LYS A 14 44.150 10.866 -1.418 1.00 0.00 C ATOM 206 NZ LYS A 14 43.719 12.238 -1.809 1.00 0.00 N ATOM 0 H LYS A 14 49.999 8.900 0.316 1.00 0.00 H new ATOM 0 HA LYS A 14 47.340 8.588 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.962 10.435 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.152 9.104 -1.328 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.860 8.761 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.545 9.113 0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.854 11.560 -0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.211 11.224 -1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.941 10.164 -2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.585 10.530 -0.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.702 12.234 -2.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.905 12.897 -1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.250 12.542 -2.650 1.00 0.00 H new ATOM 220 N HIS A 15 46.752 6.773 -0.415 1.00 0.00 N ATOM 221 CA HIS A 15 46.492 5.475 -1.047 1.00 0.00 C ATOM 222 C HIS A 15 47.198 4.341 -0.327 1.00 0.00 C ATOM 223 O HIS A 15 47.368 3.259 -0.884 1.00 0.00 O ATOM 224 CB HIS A 15 46.952 5.512 -2.506 1.00 0.00 C ATOM 225 CG HIS A 15 46.526 4.248 -3.201 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.400 3.500 -3.973 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.323 3.588 -3.250 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.718 2.443 -4.450 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.447 2.448 -4.039 1.00 0.00 N ATOM 0 H HIS A 15 45.959 7.413 -0.457 1.00 0.00 H new ATOM 0 HA HIS A 15 45.419 5.291 -0.992 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.525 6.378 -3.011 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.036 5.618 -2.554 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.418 3.905 -2.752 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.146 1.683 -5.087 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.723 1.763 -4.257 1.00 0.00 H new ATOM 237 N ILE A 16 47.595 4.606 0.908 1.00 0.00 N ATOM 238 CA ILE A 16 48.279 3.640 1.722 1.00 0.00 C ATOM 239 C ILE A 16 48.673 4.274 3.004 1.00 0.00 C ATOM 240 O ILE A 16 48.398 3.777 4.095 1.00 0.00 O ATOM 241 CB ILE A 16 49.487 2.991 0.979 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.386 2.206 1.955 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.342 4.061 0.252 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.567 1.121 2.659 1.00 0.00 C ATOM 0 H ILE A 16 47.446 5.505 1.367 1.00 0.00 H new ATOM 0 HA ILE A 16 47.599 2.816 1.938 1.00 0.00 H new ATOM 0 HB ILE A 16 49.073 2.304 0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.217 1.753 1.414 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.817 2.884 2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.176 3.577 -0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.726 4.584 -0.479 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.726 4.776 0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.208 0.570 3.347 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.751 1.584 3.215 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.157 0.435 1.917 1.00 0.00 H new ATOM 256 N GLY A 17 49.207 5.418 2.854 1.00 0.00 N ATOM 257 CA GLY A 17 49.534 6.215 3.994 1.00 0.00 C ATOM 258 C GLY A 17 48.218 6.721 4.523 1.00 0.00 C ATOM 259 O GLY A 17 48.115 7.188 5.657 1.00 0.00 O ATOM 0 H GLY A 17 49.434 5.839 1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.059 5.627 4.746 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.190 7.041 3.720 1.00 0.00 H new ATOM 263 N HIS A 18 47.178 6.579 3.668 1.00 0.00 N ATOM 264 CA HIS A 18 45.819 6.983 4.043 1.00 0.00 C ATOM 265 C HIS A 18 45.075 5.784 4.645 1.00 0.00 C ATOM 266 O HIS A 18 44.466 5.908 5.705 1.00 0.00 O ATOM 267 CB HIS A 18 45.044 7.518 2.807 1.00 0.00 C ATOM 268 CG HIS A 18 45.058 9.030 2.779 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.099 9.769 3.321 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.165 9.946 2.281 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.809 11.070 3.137 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.642 11.234 2.508 1.00 0.00 N ATOM 0 H HIS A 18 47.260 6.192 2.728 1.00 0.00 H new ATOM 0 HA HIS A 18 45.883 7.782 4.782 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.493 7.128 1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.015 7.160 2.834 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.932 9.395 3.776 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.235 9.704 1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.443 11.883 3.459 1.00 0.00 H new ATOM 280 N ALA A 19 45.128 4.630 3.962 1.00 0.00 N ATOM 281 CA ALA A 19 44.441 3.428 4.455 1.00 0.00 C ATOM 282 C ALA A 19 44.453 2.331 3.389 1.00 0.00 C ATOM 283 O ALA A 19 43.726 1.344 3.504 1.00 0.00 O ATOM 284 CB ALA A 19 42.987 3.765 4.826 1.00 0.00 C ATOM 0 H ALA A 19 45.630 4.505 3.083 1.00 0.00 H new ATOM 0 HA ALA A 19 44.967 3.070 5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.487 2.867 5.190 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.978 4.527 5.605 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.464 4.140 3.946 1.00 0.00 H new ATOM 290 N ALA A 20 45.255 2.515 2.349 1.00 0.00 N ATOM 291 CA ALA A 20 45.315 1.534 1.271 1.00 0.00 C ATOM 292 C ALA A 20 43.928 1.381 0.661 1.00 0.00 C ATOM 293 O ALA A 20 43.679 0.495 -0.156 1.00 0.00 O ATOM 294 CB ALA A 20 45.813 0.197 1.805 1.00 0.00 C ATOM 0 H ALA A 20 45.866 3.323 2.228 1.00 0.00 H new ATOM 0 HA ALA A 20 46.011 1.874 0.504 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.854 -0.527 0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.809 0.323 2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.133 -0.162 2.577 1.00 0.00 H new ATOM 300 N VAL A 21 43.030 2.268 1.086 1.00 0.00 N ATOM 301 CA VAL A 21 41.647 2.276 0.617 1.00 0.00 C ATOM 302 C VAL A 21 41.159 3.718 0.553 1.00 0.00 C ATOM 303 O VAL A 21 40.070 3.988 0.057 1.00 0.00 O ATOM 304 CB VAL A 21 40.741 1.492 1.590 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.276 1.551 1.116 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.213 0.033 1.654 1.00 0.00 C ATOM 0 H VAL A 21 43.241 3.000 1.764 1.00 0.00 H new ATOM 0 HA VAL A 21 41.604 1.808 -0.366 1.00 0.00 H new ATOM 0 HB VAL A 21 40.803 1.940 2.582 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.646 0.994 1.810 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.947 2.589 1.080 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.197 1.111 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.576 -0.526 2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.155 -0.412 0.661 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.244 -0.001 2.007 1.00 0.00 H new ATOM 316 N ASN A 22 42.004 4.617 1.078 1.00 0.00 N ATOM 317 CA ASN A 22 41.743 6.070 1.135 1.00 0.00 C ATOM 318 C ASN A 22 41.224 6.457 2.513 1.00 0.00 C ATOM 319 O ASN A 22 41.542 7.528 3.031 1.00 0.00 O ATOM 320 CB ASN A 22 40.738 6.536 0.073 1.00 0.00 C ATOM 321 CG ASN A 22 41.117 5.963 -1.295 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.283 5.818 -1.605 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.174 5.627 -2.133 1.00 0.00 N ATOM 0 H ASN A 22 42.903 4.355 1.482 1.00 0.00 H new ATOM 0 HA ASN A 22 42.693 6.564 0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.733 6.214 0.346 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.722 7.625 0.028 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.416 5.243 -3.046 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.195 5.748 -1.874 1.00 0.00 H new ATOM 330 N HIS A 23 40.425 5.576 3.095 1.00 0.00 N ATOM 331 CA HIS A 23 39.855 5.821 4.417 1.00 0.00 C ATOM 332 C HIS A 23 39.042 4.613 4.877 1.00 0.00 C ATOM 333 O HIS A 23 37.831 4.550 4.662 1.00 0.00 O ATOM 334 CB HIS A 23 38.955 7.062 4.379 1.00 0.00 C ATOM 335 CG HIS A 23 38.028 6.976 3.197 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.083 5.933 2.287 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.017 7.799 2.764 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.133 6.153 1.360 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.454 7.276 1.603 1.00 0.00 N ATOM 0 H HIS A 23 40.155 4.686 2.676 1.00 0.00 H new ATOM 0 HA HIS A 23 40.671 5.988 5.121 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.379 7.134 5.301 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.564 7.964 4.312 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.706 8.712 3.250 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.943 5.500 0.521 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.687 7.667 1.056 1.00 0.00 H new ATOM 347 N TYR A 24 39.715 3.657 5.509 1.00 0.00 N ATOM 348 CA TYR A 24 39.042 2.457 5.993 1.00 0.00 C ATOM 349 C TYR A 24 38.073 2.804 7.118 1.00 0.00 C ATOM 350 O TYR A 24 37.142 2.050 7.403 1.00 0.00 O ATOM 351 CB TYR A 24 40.073 1.444 6.495 1.00 0.00 C ATOM 352 CG TYR A 24 39.361 0.192 6.965 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.742 -0.657 6.021 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.312 -0.129 8.342 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.075 -1.825 6.452 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.646 -1.298 8.771 1.00 0.00 C ATOM 357 CZ TYR A 24 38.028 -2.146 7.826 1.00 0.00 C ATOM 358 OH TYR A 24 37.370 -3.283 8.246 1.00 0.00 O ATOM 0 H TYR A 24 40.717 3.689 5.697 1.00 0.00 H new ATOM 0 HA TYR A 24 38.480 2.020 5.167 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.776 1.199 5.699 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.654 1.874 7.311 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.779 -0.413 4.970 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.784 0.520 9.065 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.601 -2.473 5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.609 -1.544 9.822 1.00 0.00 H new ATOM 0 HH TYR A 24 37.434 -3.356 9.221 1.00 0.00 H new ATOM 368 N LEU A 25 38.299 3.947 7.756 1.00 0.00 N ATOM 369 CA LEU A 25 37.438 4.383 8.849 1.00 0.00 C ATOM 370 C LEU A 25 36.068 4.798 8.317 1.00 0.00 C ATOM 371 O LEU A 25 35.963 5.684 7.469 1.00 0.00 O ATOM 372 CB LEU A 25 38.085 5.560 9.590 1.00 0.00 C ATOM 373 CG LEU A 25 39.575 5.279 9.817 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.186 6.427 10.626 1.00 0.00 C ATOM 375 CD2 LEU A 25 39.748 3.958 10.583 1.00 0.00 C ATOM 0 H LEU A 25 39.065 4.584 7.538 1.00 0.00 H new ATOM 0 HA LEU A 25 37.308 3.551 9.541 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.963 6.476 9.012 1.00 0.00 H new ATOM 0 HB3 LEU A 25 37.586 5.717 10.546 1.00 0.00 H new ATOM 0 HG LEU A 25 40.079 5.199 8.854 1.00 0.00 H new ATOM 0 HD11 LEU A 25 41.246 6.232 10.790 1.00 0.00 H new ATOM 0 HD12 LEU A 25 40.070 7.361 10.077 1.00 0.00 H new ATOM 0 HD13 LEU A 25 39.678 6.505 11.587 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.809 3.765 10.741 1.00 0.00 H new ATOM 0 HD22 LEU A 25 39.245 4.028 11.547 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.313 3.143 10.005 1.00 0.00 H new TER 387 LEU A 25