USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=6 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 Set 1.1: A 11 HIS : no HD1:sc= -0.571 K(o=-0.14,f=-3.8) USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.43 K(o=-0.14,f=-3.9) USER MOD Set 2.1: A 4 SER OG : rot -37:sc= 0.443 USER MOD Set 2.2: A 8 HIS : no HD1:sc= -0.013 X(o=0.43,f=0.18) USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.637 (180deg=0.064) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= 0.229 (180deg=0.0309) USER MOD Single : A 18 HIS : no HE2:sc= -1.98 K(o=-2,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -0.91 K(o=-0.91,f=-1.8!) USER MOD Single : A 23 HIS : no HD1:sc= -0.0239 X(o=-0.024,f=-0.0038) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 66.854 24.415 -1.413 1.00 0.00 N ATOM 2 CA GLY A 1 67.279 23.028 -1.349 1.00 0.00 C ATOM 3 C GLY A 1 66.129 22.098 -1.021 1.00 0.00 C ATOM 4 O GLY A 1 65.569 22.150 0.075 1.00 0.00 O ATOM 0 H1 GLY A 1 67.359 24.898 -2.184 1.00 0.00 H new ATOM 0 H2 GLY A 1 65.830 24.457 -1.590 1.00 0.00 H new ATOM 0 H3 GLY A 1 67.068 24.886 -0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 1 67.718 22.739 -2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 1 68.058 22.922 -0.594 1.00 0.00 H new ATOM 10 N TRP A 2 65.774 21.243 -1.974 1.00 0.00 N ATOM 11 CA TRP A 2 64.681 20.299 -1.773 1.00 0.00 C ATOM 12 C TRP A 2 64.656 19.262 -2.893 1.00 0.00 C ATOM 13 O TRP A 2 65.554 19.220 -3.733 1.00 0.00 O ATOM 14 CB TRP A 2 63.346 21.046 -1.730 1.00 0.00 C ATOM 15 CG TRP A 2 63.248 21.959 -2.911 1.00 0.00 C ATOM 16 CD1 TRP A 2 63.057 21.557 -4.190 1.00 0.00 C ATOM 17 CD2 TRP A 2 63.331 23.413 -2.945 1.00 0.00 C ATOM 18 NE1 TRP A 2 63.016 22.672 -5.010 1.00 0.00 N ATOM 19 CE2 TRP A 2 63.180 23.840 -4.295 1.00 0.00 C ATOM 20 CE3 TRP A 2 63.521 24.401 -1.945 1.00 0.00 C ATOM 21 CZ2 TRP A 2 63.218 25.203 -4.643 1.00 0.00 C ATOM 22 CZ3 TRP A 2 63.559 25.773 -2.291 1.00 0.00 C ATOM 23 CH2 TRP A 2 63.408 26.172 -3.638 1.00 0.00 C ATOM 0 H TRP A 2 66.224 21.184 -2.888 1.00 0.00 H new ATOM 0 HA TRP A 2 64.838 19.786 -0.824 1.00 0.00 H new ATOM 0 HB2 TRP A 2 62.519 20.336 -1.736 1.00 0.00 H new ATOM 0 HB3 TRP A 2 63.267 21.619 -0.806 1.00 0.00 H new ATOM 0 HD1 TRP A 2 62.953 20.533 -4.517 1.00 0.00 H new ATOM 0 HE1 TRP A 2 62.881 22.634 -6.020 1.00 0.00 H new ATOM 0 HE3 TRP A 2 63.637 24.104 -0.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 63.102 25.504 -5.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 63.704 26.518 -1.522 1.00 0.00 H new ATOM 0 HH2 TRP A 2 63.438 27.220 -3.897 1.00 0.00 H new ATOM 34 N GLY A 3 63.621 18.426 -2.895 1.00 0.00 N ATOM 35 CA GLY A 3 63.487 17.396 -3.910 1.00 0.00 C ATOM 36 C GLY A 3 62.094 16.798 -3.927 1.00 0.00 C ATOM 37 O GLY A 3 61.921 15.609 -4.194 1.00 0.00 O ATOM 0 H GLY A 3 62.868 18.445 -2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 3 63.713 17.819 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 3 64.218 16.609 -3.727 1.00 0.00 H new ATOM 41 N SER A 4 61.097 17.629 -3.642 1.00 0.00 N ATOM 42 CA SER A 4 59.710 17.174 -3.626 1.00 0.00 C ATOM 43 C SER A 4 58.761 18.367 -3.693 1.00 0.00 C ATOM 44 O SER A 4 58.690 19.169 -2.762 1.00 0.00 O ATOM 45 CB SER A 4 59.437 16.373 -2.353 1.00 0.00 C ATOM 46 OG SER A 4 60.426 15.362 -2.214 1.00 0.00 O ATOM 0 H SER A 4 61.222 18.617 -3.420 1.00 0.00 H new ATOM 0 HA SER A 4 59.543 16.538 -4.495 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.450 17.032 -1.485 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.445 15.924 -2.398 1.00 0.00 H new ATOM 0 HG SER A 4 60.648 14.998 -3.096 1.00 0.00 H new ATOM 52 N ILE A 5 58.036 18.477 -4.800 1.00 0.00 N ATOM 53 CA ILE A 5 57.096 19.579 -4.978 1.00 0.00 C ATOM 54 C ILE A 5 55.881 19.392 -4.069 1.00 0.00 C ATOM 55 O ILE A 5 55.467 20.319 -3.373 1.00 0.00 O ATOM 56 CB ILE A 5 56.622 19.671 -6.449 1.00 0.00 C ATOM 57 CG1 ILE A 5 57.821 19.437 -7.380 1.00 0.00 C ATOM 58 CG2 ILE A 5 56.017 21.057 -6.720 1.00 0.00 C ATOM 59 CD1 ILE A 5 57.393 19.619 -8.841 1.00 0.00 C ATOM 0 H ILE A 5 58.079 17.823 -5.582 1.00 0.00 H new ATOM 0 HA ILE A 5 57.612 20.502 -4.714 1.00 0.00 H new ATOM 0 HB ILE A 5 55.861 18.913 -6.633 1.00 0.00 H new ATOM 0 HG12 ILE A 5 58.622 20.135 -7.137 1.00 0.00 H new ATOM 0 HG13 ILE A 5 58.217 18.433 -7.231 1.00 0.00 H new ATOM 0 HG21 ILE A 5 55.686 21.113 -7.757 1.00 0.00 H new ATOM 0 HG22 ILE A 5 55.166 21.218 -6.058 1.00 0.00 H new ATOM 0 HG23 ILE A 5 56.769 21.824 -6.537 1.00 0.00 H new ATOM 0 HD11 ILE A 5 58.249 19.451 -9.495 1.00 0.00 H new ATOM 0 HD12 ILE A 5 56.607 18.903 -9.082 1.00 0.00 H new ATOM 0 HD13 ILE A 5 57.018 20.632 -8.987 1.00 0.00 H new ATOM 71 N PHE A 6 55.321 18.184 -4.077 1.00 0.00 N ATOM 72 CA PHE A 6 54.159 17.875 -3.246 1.00 0.00 C ATOM 73 C PHE A 6 54.027 16.366 -3.058 1.00 0.00 C ATOM 74 O PHE A 6 53.216 15.899 -2.258 1.00 0.00 O ATOM 75 CB PHE A 6 52.879 18.417 -3.894 1.00 0.00 C ATOM 76 CG PHE A 6 52.886 19.932 -3.854 1.00 0.00 C ATOM 77 CD1 PHE A 6 52.806 20.603 -2.613 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.972 20.678 -5.053 1.00 0.00 C ATOM 79 CE1 PHE A 6 52.812 22.014 -2.571 1.00 0.00 C ATOM 80 CE2 PHE A 6 52.977 22.088 -5.009 1.00 0.00 C ATOM 81 CZ PHE A 6 52.898 22.757 -3.768 1.00 0.00 C ATOM 0 H PHE A 6 55.651 17.406 -4.647 1.00 0.00 H new ATOM 0 HA PHE A 6 54.300 18.349 -2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 6 52.808 18.072 -4.925 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.004 18.034 -3.369 1.00 0.00 H new ATOM 0 HD1 PHE A 6 52.740 20.036 -1.696 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.034 20.168 -6.003 1.00 0.00 H new ATOM 0 HE1 PHE A 6 52.751 22.526 -1.622 1.00 0.00 H new ATOM 0 HE2 PHE A 6 53.041 22.656 -5.925 1.00 0.00 H new ATOM 0 HZ PHE A 6 52.903 23.836 -3.735 1.00 0.00 H new ATOM 91 N LYS A 7 54.828 15.609 -3.802 1.00 0.00 N ATOM 92 CA LYS A 7 54.790 14.154 -3.711 1.00 0.00 C ATOM 93 C LYS A 7 54.886 13.702 -2.257 1.00 0.00 C ATOM 94 O LYS A 7 53.899 13.264 -1.667 1.00 0.00 O ATOM 95 CB LYS A 7 55.944 13.550 -4.515 1.00 0.00 C ATOM 96 CG LYS A 7 55.747 12.036 -4.636 1.00 0.00 C ATOM 97 CD LYS A 7 56.922 11.428 -5.403 1.00 0.00 C ATOM 98 CE LYS A 7 56.696 9.925 -5.578 1.00 0.00 C ATOM 99 NZ LYS A 7 57.869 9.322 -6.271 1.00 0.00 N ATOM 0 H LYS A 7 55.506 15.976 -4.470 1.00 0.00 H new ATOM 0 HA LYS A 7 53.841 13.809 -4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.986 14.002 -5.506 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.894 13.766 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.675 11.588 -3.645 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.812 11.820 -5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 7 57.021 11.907 -6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.853 11.606 -4.864 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.552 9.453 -4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 7 55.789 9.748 -6.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 57.715 8.300 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 57.986 9.765 -7.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.726 9.479 -5.703 1.00 0.00 H new ATOM 113 N HIS A 8 56.081 13.811 -1.685 1.00 0.00 N ATOM 114 CA HIS A 8 56.293 13.410 -0.298 1.00 0.00 C ATOM 115 C HIS A 8 55.675 14.428 0.654 1.00 0.00 C ATOM 116 O HIS A 8 56.385 15.158 1.346 1.00 0.00 O ATOM 117 CB HIS A 8 57.792 13.284 -0.014 1.00 0.00 C ATOM 118 CG HIS A 8 58.368 12.172 -0.847 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.854 10.885 -0.818 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.412 12.140 -1.739 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.584 10.139 -1.667 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.545 10.854 -2.255 1.00 0.00 N ATOM 0 H HIS A 8 56.911 14.171 -2.156 1.00 0.00 H new ATOM 0 HA HIS A 8 55.812 12.445 -0.140 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.297 14.223 -0.242 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.957 13.083 1.045 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.034 12.983 -2.000 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.413 9.089 -1.850 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.230 10.528 -2.937 1.00 0.00 H new ATOM 130 N GLY A 9 54.346 14.470 0.683 1.00 0.00 N ATOM 131 CA GLY A 9 53.642 15.398 1.550 1.00 0.00 C ATOM 132 C GLY A 9 52.147 15.372 1.302 1.00 0.00 C ATOM 133 O GLY A 9 51.365 15.886 2.102 1.00 0.00 O ATOM 0 H GLY A 9 53.741 13.874 0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.843 15.147 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.021 16.407 1.387 1.00 0.00 H new ATOM 137 N ARG A 10 51.749 14.765 0.184 1.00 0.00 N ATOM 138 CA ARG A 10 50.334 14.664 -0.180 1.00 0.00 C ATOM 139 C ARG A 10 50.073 13.360 -0.921 1.00 0.00 C ATOM 140 O ARG A 10 49.057 13.212 -1.599 1.00 0.00 O ATOM 141 CB ARG A 10 49.934 15.846 -1.068 1.00 0.00 C ATOM 142 CG ARG A 10 50.006 17.146 -0.263 1.00 0.00 C ATOM 143 CD ARG A 10 49.420 18.291 -1.090 1.00 0.00 C ATOM 144 NE ARG A 10 49.658 19.582 -0.386 1.00 0.00 N ATOM 145 CZ ARG A 10 49.404 20.712 -0.989 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.882 21.704 -0.323 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.675 20.848 -2.258 1.00 0.00 N ATOM 0 H ARG A 10 52.386 14.335 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 10 49.739 14.682 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.597 15.905 -1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 10 48.924 15.700 -1.451 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.455 17.039 0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.040 17.366 0.001 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.880 18.313 -2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.351 18.137 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 10 50.020 19.583 0.568 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.672 21.597 0.669 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.684 22.587 -0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.085 20.072 -2.778 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.477 21.730 -2.730 1.00 0.00 H new ATOM 161 N HIS A 11 50.996 12.412 -0.776 1.00 0.00 N ATOM 162 CA HIS A 11 50.860 11.110 -1.426 1.00 0.00 C ATOM 163 C HIS A 11 51.518 10.040 -0.606 1.00 0.00 C ATOM 164 O HIS A 11 52.512 10.287 0.075 1.00 0.00 O ATOM 165 CB HIS A 11 51.451 11.143 -2.836 1.00 0.00 C ATOM 166 CG HIS A 11 51.236 9.811 -3.501 1.00 0.00 C ATOM 167 ND1 HIS A 11 52.085 8.736 -3.293 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.272 9.366 -4.372 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.621 7.705 -4.024 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.517 8.036 -4.700 1.00 0.00 N ATOM 0 H HIS A 11 51.842 12.520 -0.217 1.00 0.00 H new ATOM 0 HA HIS A 11 49.798 10.880 -1.506 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.981 11.934 -3.421 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.516 11.371 -2.790 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.449 9.958 -4.745 1.00 0.00 H new ATOM 0 HE1 HIS A 11 52.084 6.730 -4.060 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.971 7.441 -5.323 1.00 0.00 H new ATOM 178 N ALA A 12 50.893 8.863 -0.672 1.00 0.00 N ATOM 179 CA ALA A 12 51.298 7.666 0.065 1.00 0.00 C ATOM 180 C ALA A 12 50.994 7.842 1.521 1.00 0.00 C ATOM 181 O ALA A 12 50.486 6.945 2.185 1.00 0.00 O ATOM 182 CB ALA A 12 52.688 7.499 -0.015 1.00 0.00 C ATOM 0 H ALA A 12 50.070 8.713 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 12 50.766 6.816 -0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.979 6.605 0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.982 7.393 -1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.184 8.369 0.415 1.00 0.00 H new ATOM 188 N ALA A 13 51.078 9.119 1.947 1.00 0.00 N ATOM 189 CA ALA A 13 50.497 9.414 3.200 1.00 0.00 C ATOM 190 C ALA A 13 49.070 9.056 2.784 1.00 0.00 C ATOM 191 O ALA A 13 48.097 9.114 3.534 1.00 0.00 O ATOM 192 CB ALA A 13 50.641 10.887 3.567 1.00 0.00 C ATOM 0 H ALA A 13 51.520 9.894 1.453 1.00 0.00 H new ATOM 0 HA ALA A 13 50.906 8.914 4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.180 11.067 4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.698 11.149 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.148 11.500 2.812 1.00 0.00 H new ATOM 198 N LYS A 14 49.072 8.594 1.468 1.00 0.00 N ATOM 199 CA LYS A 14 47.889 8.103 0.769 1.00 0.00 C ATOM 200 C LYS A 14 48.023 6.629 0.410 1.00 0.00 C ATOM 201 O LYS A 14 48.944 5.966 0.837 1.00 0.00 O ATOM 202 CB LYS A 14 47.834 8.854 -0.544 1.00 0.00 C ATOM 203 CG LYS A 14 46.446 8.745 -1.248 1.00 0.00 C ATOM 204 CD LYS A 14 46.038 10.093 -1.875 1.00 0.00 C ATOM 205 CE LYS A 14 46.945 10.412 -3.070 1.00 0.00 C ATOM 206 NZ LYS A 14 46.831 11.860 -3.404 1.00 0.00 N ATOM 0 H LYS A 14 49.916 8.568 0.896 1.00 0.00 H new ATOM 0 HA LYS A 14 47.013 8.240 1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.064 9.904 -0.366 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.605 8.468 -1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.485 7.977 -2.021 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.692 8.432 -0.526 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.998 10.053 -2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.111 10.886 -1.131 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.979 10.162 -2.833 1.00 0.00 H new ATOM 0 HE3 LYS A 14 46.660 9.805 -3.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.990 11.995 -4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.880 12.200 -3.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 47.543 12.397 -2.868 1.00 0.00 H new ATOM 220 N HIS A 15 47.091 6.158 -0.431 1.00 0.00 N ATOM 221 CA HIS A 15 47.076 4.775 -0.926 1.00 0.00 C ATOM 222 C HIS A 15 47.572 3.791 0.119 1.00 0.00 C ATOM 223 O HIS A 15 47.924 2.660 -0.207 1.00 0.00 O ATOM 224 CB HIS A 15 47.951 4.664 -2.176 1.00 0.00 C ATOM 225 CG HIS A 15 47.346 5.473 -3.290 1.00 0.00 C ATOM 226 ND1 HIS A 15 48.039 6.493 -3.923 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.116 5.421 -3.898 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.229 7.009 -4.865 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.044 6.393 -4.893 1.00 0.00 N ATOM 0 H HIS A 15 46.324 6.728 -0.788 1.00 0.00 H new ATOM 0 HA HIS A 15 46.042 4.524 -1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.958 5.021 -1.960 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.040 3.620 -2.478 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.990 6.797 -3.713 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.325 4.731 -3.643 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.504 7.823 -5.520 1.00 0.00 H new ATOM 237 N ILE A 16 47.589 4.235 1.366 1.00 0.00 N ATOM 238 CA ILE A 16 48.035 3.424 2.464 1.00 0.00 C ATOM 239 C ILE A 16 48.025 4.230 3.710 1.00 0.00 C ATOM 240 O ILE A 16 47.489 3.833 4.743 1.00 0.00 O ATOM 241 CB ILE A 16 49.425 2.771 2.202 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.998 2.209 3.525 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.415 3.804 1.600 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.175 1.244 3.261 1.00 0.00 C ATOM 0 H ILE A 16 47.291 5.173 1.635 1.00 0.00 H new ATOM 0 HA ILE A 16 47.340 2.592 2.577 1.00 0.00 H new ATOM 0 HB ILE A 16 49.295 1.959 1.487 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.334 3.031 4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.212 1.687 4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.379 3.325 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.020 4.179 0.656 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.543 4.634 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.556 0.866 4.210 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.831 0.409 2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.970 1.774 2.737 1.00 0.00 H new ATOM 256 N GLY A 17 48.520 5.393 3.560 1.00 0.00 N ATOM 257 CA GLY A 17 48.479 6.340 4.630 1.00 0.00 C ATOM 258 C GLY A 17 47.052 6.817 4.689 1.00 0.00 C ATOM 259 O GLY A 17 46.609 7.413 5.670 1.00 0.00 O ATOM 0 H GLY A 17 48.965 5.727 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.779 5.881 5.572 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.163 7.169 4.447 1.00 0.00 H new ATOM 263 N HIS A 18 46.310 6.496 3.604 1.00 0.00 N ATOM 264 CA HIS A 18 44.889 6.845 3.518 1.00 0.00 C ATOM 265 C HIS A 18 44.047 5.689 4.066 1.00 0.00 C ATOM 266 O HIS A 18 43.140 5.911 4.865 1.00 0.00 O ATOM 267 CB HIS A 18 44.492 7.144 2.044 1.00 0.00 C ATOM 268 CG HIS A 18 44.444 8.634 1.795 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.245 9.526 2.492 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.696 9.396 0.933 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.962 10.762 2.041 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.024 10.740 1.090 1.00 0.00 N ATOM 0 H HIS A 18 46.674 6.002 2.789 1.00 0.00 H new ATOM 0 HA HIS A 18 44.705 7.740 4.112 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.210 6.680 1.368 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.519 6.703 1.828 1.00 0.00 H new ATOM 0 HD1 HIS A 18 45.925 9.289 3.215 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.964 9.012 0.238 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.436 11.662 2.404 1.00 0.00 H new ATOM 280 N ALA A 19 44.354 4.457 3.631 1.00 0.00 N ATOM 281 CA ALA A 19 43.607 3.277 4.089 1.00 0.00 C ATOM 282 C ALA A 19 43.952 2.064 3.225 1.00 0.00 C ATOM 283 O ALA A 19 43.270 1.041 3.285 1.00 0.00 O ATOM 284 CB ALA A 19 42.094 3.542 4.021 1.00 0.00 C ATOM 0 H ALA A 19 45.105 4.254 2.971 1.00 0.00 H new ATOM 0 HA ALA A 19 43.888 3.073 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.554 2.659 4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.844 4.390 4.659 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.810 3.765 2.993 1.00 0.00 H new ATOM 290 N ALA A 20 44.990 2.191 2.410 1.00 0.00 N ATOM 291 CA ALA A 20 45.382 1.100 1.526 1.00 0.00 C ATOM 292 C ALA A 20 44.215 0.767 0.607 1.00 0.00 C ATOM 293 O ALA A 20 44.235 -0.226 -0.122 1.00 0.00 O ATOM 294 CB ALA A 20 45.783 -0.122 2.345 1.00 0.00 C ATOM 0 H ALA A 20 45.570 3.027 2.342 1.00 0.00 H new ATOM 0 HA ALA A 20 46.240 1.402 0.926 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.074 -0.930 1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.623 0.133 2.991 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.939 -0.443 2.956 1.00 0.00 H new ATOM 300 N VAL A 21 43.196 1.621 0.662 1.00 0.00 N ATOM 301 CA VAL A 21 41.991 1.463 -0.147 1.00 0.00 C ATOM 302 C VAL A 21 41.488 2.840 -0.568 1.00 0.00 C ATOM 303 O VAL A 21 40.584 2.945 -1.393 1.00 0.00 O ATOM 304 CB VAL A 21 40.881 0.756 0.662 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.611 0.614 -0.196 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.375 -0.630 1.094 1.00 0.00 C ATOM 0 H VAL A 21 43.183 2.441 1.268 1.00 0.00 H new ATOM 0 HA VAL A 21 42.234 0.859 -1.021 1.00 0.00 H new ATOM 0 HB VAL A 21 40.643 1.350 1.544 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.835 0.114 0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.262 1.602 -0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.836 0.025 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.595 -1.133 1.665 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.616 -1.222 0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.266 -0.522 1.713 1.00 0.00 H new ATOM 316 N ASN A 22 42.101 3.879 0.028 1.00 0.00 N ATOM 317 CA ASN A 22 41.766 5.295 -0.232 1.00 0.00 C ATOM 318 C ASN A 22 40.873 5.838 0.877 1.00 0.00 C ATOM 319 O ASN A 22 40.954 7.012 1.234 1.00 0.00 O ATOM 320 CB ASN A 22 41.056 5.488 -1.584 1.00 0.00 C ATOM 321 CG ASN A 22 41.112 6.963 -1.996 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.107 7.840 -1.156 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.163 7.272 -3.263 1.00 0.00 N ATOM 0 H ASN A 22 42.850 3.760 0.710 1.00 0.00 H new ATOM 0 HA ASN A 22 42.708 5.842 -0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.531 4.870 -2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.019 5.161 -1.510 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.199 8.251 -3.548 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.167 6.535 -3.968 1.00 0.00 H new ATOM 330 N HIS A 23 40.015 4.962 1.393 1.00 0.00 N ATOM 331 CA HIS A 23 39.063 5.305 2.460 1.00 0.00 C ATOM 332 C HIS A 23 37.758 5.812 1.849 1.00 0.00 C ATOM 333 O HIS A 23 36.670 5.497 2.333 1.00 0.00 O ATOM 334 CB HIS A 23 39.644 6.363 3.427 1.00 0.00 C ATOM 335 CG HIS A 23 38.965 6.271 4.770 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.663 5.994 5.935 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.652 6.415 5.146 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.777 5.982 6.947 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.536 6.232 6.520 1.00 0.00 N ATOM 0 H HIS A 23 39.956 3.991 1.086 1.00 0.00 H new ATOM 0 HA HIS A 23 38.868 4.401 3.038 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.717 6.210 3.543 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.508 7.361 3.010 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.834 6.637 4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.037 5.793 7.978 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.686 6.279 7.081 1.00 0.00 H new ATOM 347 N TYR A 24 37.876 6.589 0.777 1.00 0.00 N ATOM 348 CA TYR A 24 36.701 7.126 0.097 1.00 0.00 C ATOM 349 C TYR A 24 36.044 6.039 -0.747 1.00 0.00 C ATOM 350 O TYR A 24 35.188 6.323 -1.586 1.00 0.00 O ATOM 351 CB TYR A 24 37.105 8.300 -0.800 1.00 0.00 C ATOM 352 CG TYR A 24 37.494 9.486 0.054 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.553 10.504 0.323 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.802 9.577 0.581 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.919 11.611 1.120 1.00 0.00 C ATOM 356 CE2 TYR A 24 39.166 10.684 1.378 1.00 0.00 C ATOM 357 CZ TYR A 24 38.225 11.701 1.647 1.00 0.00 C ATOM 358 OH TYR A 24 38.567 12.758 2.465 1.00 0.00 O ATOM 0 H TYR A 24 38.767 6.860 0.362 1.00 0.00 H new ATOM 0 HA TYR A 24 35.991 7.476 0.847 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.939 8.011 -1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.278 8.569 -1.457 1.00 0.00 H new ATOM 0 HD1 TYR A 24 35.554 10.436 -0.081 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.523 8.800 0.374 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.199 12.389 1.326 1.00 0.00 H new ATOM 0 HE2 TYR A 24 40.165 10.753 1.782 1.00 0.00 H new ATOM 0 HH TYR A 24 39.503 12.668 2.742 1.00 0.00 H new ATOM 368 N LEU A 25 36.453 4.794 -0.519 1.00 0.00 N ATOM 369 CA LEU A 25 35.904 3.666 -1.263 1.00 0.00 C ATOM 370 C LEU A 25 36.355 3.729 -2.723 1.00 0.00 C ATOM 371 O LEU A 25 37.174 2.923 -3.165 1.00 0.00 O ATOM 372 CB LEU A 25 34.363 3.684 -1.172 1.00 0.00 C ATOM 373 CG LEU A 25 33.793 2.263 -1.320 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.264 2.335 -1.337 1.00 0.00 C ATOM 375 CD2 LEU A 25 34.294 1.629 -2.625 1.00 0.00 C ATOM 0 H LEU A 25 37.160 4.542 0.172 1.00 0.00 H new ATOM 0 HA LEU A 25 36.272 2.736 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.055 4.107 -0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 25 33.955 4.328 -1.951 1.00 0.00 H new ATOM 0 HG LEU A 25 34.124 1.651 -0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.854 1.331 -1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.910 2.776 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.938 2.949 -2.176 1.00 0.00 H new ATOM 0 HD21 LEU A 25 33.885 0.623 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 25 33.970 2.235 -3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 25 35.383 1.578 -2.610 1.00 0.00 H new TER 387 LEU A 25