USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 361 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 PHE N :NH3+ -117:sc= 0.161 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -154:sc= 0.511 (180deg=-1.54!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.038 USER MOD Single : A 20 THR OG1 : rot -74:sc= -1.01 USER MOD Single : A 30 HIS :FLIP no HD1:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.56 X(o=-1.6,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 26.182 1.608 7.294 1.00 0.00 N ATOM 2 CA PHE A 1 25.288 2.773 7.525 1.00 0.00 C ATOM 3 C PHE A 1 25.437 3.737 6.353 1.00 0.00 C ATOM 4 O PHE A 1 26.274 3.540 5.501 1.00 0.00 O ATOM 5 CB PHE A 1 25.786 3.418 8.822 1.00 0.00 C ATOM 6 CG PHE A 1 24.825 4.500 9.252 1.00 0.00 C ATOM 7 CD1 PHE A 1 23.521 4.167 9.645 1.00 0.00 C ATOM 8 CD2 PHE A 1 25.236 5.838 9.253 1.00 0.00 C ATOM 9 CE1 PHE A 1 22.633 5.174 10.038 1.00 0.00 C ATOM 10 CE2 PHE A 1 24.346 6.843 9.648 1.00 0.00 C ATOM 11 CZ PHE A 1 23.045 6.511 10.040 1.00 0.00 C ATOM 0 H1 PHE A 1 25.610 0.744 7.203 1.00 0.00 H new ATOM 0 H2 PHE A 1 26.727 1.756 6.420 1.00 0.00 H new ATOM 0 H3 PHE A 1 26.836 1.507 8.097 1.00 0.00 H new ATOM 0 HA PHE A 1 24.237 2.496 7.604 1.00 0.00 H new ATOM 0 HB2 PHE A 1 25.874 2.664 9.604 1.00 0.00 H new ATOM 0 HB3 PHE A 1 26.780 3.839 8.672 1.00 0.00 H new ATOM 0 HD1 PHE A 1 23.203 3.135 9.644 1.00 0.00 H new ATOM 0 HD2 PHE A 1 26.240 6.095 8.949 1.00 0.00 H new ATOM 0 HE1 PHE A 1 21.628 4.919 10.340 1.00 0.00 H new ATOM 0 HE2 PHE A 1 24.664 7.875 9.650 1.00 0.00 H new ATOM 0 HZ PHE A 1 22.358 7.287 10.344 1.00 0.00 H new ATOM 23 N GLY A 2 24.641 4.766 6.293 1.00 0.00 N ATOM 24 CA GLY A 2 24.762 5.727 5.167 1.00 0.00 C ATOM 25 C GLY A 2 23.788 5.328 4.064 1.00 0.00 C ATOM 26 O GLY A 2 22.852 6.047 3.762 1.00 0.00 O ATOM 0 H GLY A 2 23.913 4.982 6.974 1.00 0.00 H new ATOM 0 HA2 GLY A 2 24.547 6.739 5.511 1.00 0.00 H new ATOM 0 HA3 GLY A 2 25.783 5.731 4.784 1.00 0.00 H new ATOM 30 N PHE A 3 24.006 4.184 3.473 1.00 0.00 N ATOM 31 CA PHE A 3 23.114 3.697 2.376 1.00 0.00 C ATOM 32 C PHE A 3 21.643 3.798 2.766 1.00 0.00 C ATOM 33 O PHE A 3 20.782 3.867 1.918 1.00 0.00 O ATOM 34 CB PHE A 3 23.488 2.232 2.176 1.00 0.00 C ATOM 35 CG PHE A 3 24.553 2.124 1.111 1.00 0.00 C ATOM 36 CD1 PHE A 3 24.277 2.542 -0.197 1.00 0.00 C ATOM 37 CD2 PHE A 3 25.815 1.609 1.431 1.00 0.00 C ATOM 38 CE1 PHE A 3 25.264 2.443 -1.184 1.00 0.00 C ATOM 39 CE2 PHE A 3 26.801 1.510 0.442 1.00 0.00 C ATOM 40 CZ PHE A 3 26.526 1.928 -0.865 1.00 0.00 C ATOM 0 H PHE A 3 24.775 3.556 3.706 1.00 0.00 H new ATOM 0 HA PHE A 3 23.243 4.295 1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.851 1.807 3.112 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.608 1.658 1.885 1.00 0.00 H new ATOM 0 HD1 PHE A 3 23.304 2.940 -0.443 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.028 1.288 2.440 1.00 0.00 H new ATOM 0 HE1 PHE A 3 25.052 2.764 -2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 3 27.774 1.111 0.688 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.287 1.853 -1.627 1.00 0.00 H new ATOM 50 N LYS A 4 21.347 3.783 4.037 1.00 0.00 N ATOM 51 CA LYS A 4 19.923 3.867 4.479 1.00 0.00 C ATOM 52 C LYS A 4 19.165 4.937 3.687 1.00 0.00 C ATOM 53 O LYS A 4 17.988 4.805 3.426 1.00 0.00 O ATOM 54 CB LYS A 4 19.980 4.236 5.964 1.00 0.00 C ATOM 55 CG LYS A 4 20.866 5.470 6.165 1.00 0.00 C ATOM 56 CD LYS A 4 19.989 6.664 6.551 1.00 0.00 C ATOM 57 CE LYS A 4 20.351 7.895 5.702 1.00 0.00 C ATOM 58 NZ LYS A 4 21.834 7.862 5.520 1.00 0.00 N ATOM 0 H LYS A 4 22.030 3.716 4.791 1.00 0.00 H new ATOM 0 HA LYS A 4 19.396 2.928 4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 4 18.975 4.435 6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.373 3.398 6.540 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.604 5.279 6.944 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.417 5.689 5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.938 6.412 6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.121 6.893 7.609 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.841 7.866 4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.041 8.814 6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.186 8.828 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.280 7.467 6.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.070 7.268 4.700 1.00 0.00 H new ATOM 72 N ASP A 5 19.824 5.990 3.289 1.00 0.00 N ATOM 73 CA ASP A 5 19.114 7.039 2.506 1.00 0.00 C ATOM 74 C ASP A 5 18.827 6.507 1.116 1.00 0.00 C ATOM 75 O ASP A 5 17.741 6.670 0.591 1.00 0.00 O ATOM 76 CB ASP A 5 20.063 8.231 2.424 1.00 0.00 C ATOM 77 CG ASP A 5 19.735 9.038 1.169 1.00 0.00 C ATOM 78 OD1 ASP A 5 20.623 9.210 0.359 1.00 0.00 O ATOM 79 OD2 ASP A 5 18.600 9.473 1.044 1.00 0.00 O ATOM 0 H ASP A 5 20.812 6.168 3.469 1.00 0.00 H new ATOM 0 HA ASP A 5 18.169 7.324 2.968 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.961 8.856 3.311 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.097 7.888 2.392 1.00 0.00 H new ATOM 85 N ILE A 6 19.779 5.851 0.530 1.00 0.00 N ATOM 86 CA ILE A 6 19.558 5.279 -0.816 1.00 0.00 C ATOM 87 C ILE A 6 18.486 4.205 -0.702 1.00 0.00 C ATOM 88 O ILE A 6 17.642 4.060 -1.564 1.00 0.00 O ATOM 89 CB ILE A 6 20.898 4.667 -1.229 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.024 5.669 -0.964 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.876 4.327 -2.721 1.00 0.00 C ATOM 92 CD1 ILE A 6 22.965 5.700 -2.170 1.00 0.00 C ATOM 0 H ILE A 6 20.704 5.686 0.927 1.00 0.00 H new ATOM 0 HA ILE A 6 19.229 6.016 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 6 21.066 3.759 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 6 21.609 6.661 -0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.574 5.387 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.833 3.892 -3.009 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.078 3.612 -2.920 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.702 5.235 -3.299 1.00 0.00 H new ATOM 0 HD11 ILE A 6 23.769 6.413 -1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.388 4.708 -2.327 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.409 6.002 -3.058 1.00 0.00 H new ATOM 104 N ILE A 7 18.505 3.460 0.368 1.00 0.00 N ATOM 105 CA ILE A 7 17.476 2.407 0.546 1.00 0.00 C ATOM 106 C ILE A 7 16.098 3.057 0.446 1.00 0.00 C ATOM 107 O ILE A 7 15.194 2.524 -0.167 1.00 0.00 O ATOM 108 CB ILE A 7 17.720 1.832 1.944 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.160 1.321 2.046 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.761 0.667 2.199 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.146 -0.188 2.294 1.00 0.00 C ATOM 0 H ILE A 7 19.187 3.537 1.122 1.00 0.00 H new ATOM 0 HA ILE A 7 17.527 1.620 -0.207 1.00 0.00 H new ATOM 0 HB ILE A 7 17.552 2.615 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.703 1.545 1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.682 1.829 2.857 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.938 0.261 3.195 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.732 1.021 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.928 -0.112 1.455 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.170 -0.554 2.367 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.618 -0.399 3.224 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.640 -0.688 1.468 1.00 0.00 H new ATOM 123 N ARG A 8 15.933 4.216 1.022 1.00 0.00 N ATOM 124 CA ARG A 8 14.614 4.894 0.922 1.00 0.00 C ATOM 125 C ARG A 8 14.320 5.152 -0.547 1.00 0.00 C ATOM 126 O ARG A 8 13.242 4.885 -1.035 1.00 0.00 O ATOM 127 CB ARG A 8 14.761 6.222 1.661 1.00 0.00 C ATOM 128 CG ARG A 8 15.139 5.961 3.125 1.00 0.00 C ATOM 129 CD ARG A 8 15.851 7.184 3.728 1.00 0.00 C ATOM 130 NE ARG A 8 16.155 8.098 2.589 1.00 0.00 N ATOM 131 CZ ARG A 8 15.654 9.313 2.576 1.00 0.00 C ATOM 132 NH1 ARG A 8 14.399 9.504 2.942 1.00 0.00 N ATOM 133 NH2 ARG A 8 16.408 10.328 2.202 1.00 0.00 N ATOM 0 H ARG A 8 16.647 4.717 1.551 1.00 0.00 H new ATOM 0 HA ARG A 8 13.806 4.298 1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.526 6.833 1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.827 6.782 1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.243 5.734 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.788 5.088 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.217 7.678 4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.765 6.887 4.242 1.00 0.00 H new ATOM 0 HE ARG A 8 16.749 7.781 1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.826 8.711 3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.003 10.444 2.935 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.376 10.169 1.924 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.023 11.272 2.191 1.00 0.00 H new ATOM 147 N ALA A 9 15.283 5.668 -1.258 1.00 0.00 N ATOM 148 CA ALA A 9 15.065 5.936 -2.704 1.00 0.00 C ATOM 149 C ALA A 9 14.697 4.639 -3.398 1.00 0.00 C ATOM 150 O ALA A 9 13.769 4.577 -4.179 1.00 0.00 O ATOM 151 CB ALA A 9 16.397 6.454 -3.241 1.00 0.00 C ATOM 0 H ALA A 9 16.206 5.914 -0.902 1.00 0.00 H new ATOM 0 HA ALA A 9 14.263 6.655 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.301 6.670 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 9 16.674 7.364 -2.709 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.168 5.698 -3.093 1.00 0.00 H new ATOM 157 N ILE A 10 15.415 3.596 -3.112 1.00 0.00 N ATOM 158 CA ILE A 10 15.096 2.300 -3.752 1.00 0.00 C ATOM 159 C ILE A 10 13.706 1.868 -3.306 1.00 0.00 C ATOM 160 O ILE A 10 12.940 1.325 -4.066 1.00 0.00 O ATOM 161 CB ILE A 10 16.163 1.320 -3.263 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.554 1.888 -3.550 1.00 0.00 C ATOM 163 CG2 ILE A 10 16.009 -0.016 -3.994 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.278 0.975 -4.540 1.00 0.00 C ATOM 0 H ILE A 10 16.205 3.585 -2.466 1.00 0.00 H new ATOM 0 HA ILE A 10 15.096 2.351 -4.841 1.00 0.00 H new ATOM 0 HB ILE A 10 16.042 1.168 -2.190 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.471 2.895 -3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.125 1.966 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.771 -0.712 -3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.020 -0.429 -3.793 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.126 0.140 -5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.270 1.377 -4.747 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.373 -0.023 -4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.708 0.920 -5.468 1.00 0.00 H new ATOM 176 N ARG A 11 13.360 2.122 -2.084 1.00 0.00 N ATOM 177 CA ARG A 11 12.004 1.742 -1.630 1.00 0.00 C ATOM 178 C ARG A 11 10.998 2.607 -2.379 1.00 0.00 C ATOM 179 O ARG A 11 9.925 2.168 -2.734 1.00 0.00 O ATOM 180 CB ARG A 11 11.969 2.035 -0.126 1.00 0.00 C ATOM 181 CG ARG A 11 10.521 2.003 0.379 1.00 0.00 C ATOM 182 CD ARG A 11 9.851 0.685 -0.034 1.00 0.00 C ATOM 183 NE ARG A 11 10.775 -0.393 0.420 1.00 0.00 N ATOM 184 CZ ARG A 11 10.439 -1.142 1.446 1.00 0.00 C ATOM 185 NH1 ARG A 11 10.732 -0.740 2.670 1.00 0.00 N ATOM 186 NH2 ARG A 11 9.794 -2.277 1.245 1.00 0.00 N ATOM 0 H ARG A 11 13.951 2.572 -1.385 1.00 0.00 H new ATOM 0 HA ARG A 11 11.764 0.696 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.567 1.298 0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.411 3.011 0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.503 2.105 1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.966 2.847 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.870 0.582 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.700 0.643 -1.113 1.00 0.00 H new ATOM 0 HE ARG A 11 11.661 -0.548 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.216 0.146 2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.474 -1.316 3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.559 -2.569 0.296 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.531 -2.862 2.038 1.00 0.00 H new ATOM 200 N ARG A 12 11.344 3.837 -2.628 1.00 0.00 N ATOM 201 CA ARG A 12 10.414 4.733 -3.360 1.00 0.00 C ATOM 202 C ARG A 12 10.324 4.308 -4.818 1.00 0.00 C ATOM 203 O ARG A 12 9.268 4.367 -5.418 1.00 0.00 O ATOM 204 CB ARG A 12 11.020 6.130 -3.253 1.00 0.00 C ATOM 205 CG ARG A 12 10.814 6.676 -1.840 1.00 0.00 C ATOM 206 CD ARG A 12 9.659 7.684 -1.844 1.00 0.00 C ATOM 207 NE ARG A 12 8.575 7.039 -2.639 1.00 0.00 N ATOM 208 CZ ARG A 12 8.146 7.613 -3.742 1.00 0.00 C ATOM 209 NH1 ARG A 12 7.718 8.862 -3.698 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.153 6.944 -4.883 1.00 0.00 N ATOM 0 H ARG A 12 12.231 4.260 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 12 9.406 4.699 -2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.084 6.094 -3.487 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.555 6.795 -3.981 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.596 5.860 -1.152 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.727 7.155 -1.487 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.325 7.903 -0.830 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.964 8.630 -2.291 1.00 0.00 H new ATOM 0 HE ARG A 12 8.168 6.157 -2.329 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.722 9.372 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.383 9.317 -4.548 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.491 5.982 -4.908 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.820 7.390 -5.738 1.00 0.00 H new ATOM 224 N ILE A 13 11.407 3.893 -5.400 1.00 0.00 N ATOM 225 CA ILE A 13 11.347 3.469 -6.821 1.00 0.00 C ATOM 226 C ILE A 13 10.783 2.057 -6.881 1.00 0.00 C ATOM 227 O ILE A 13 10.103 1.683 -7.815 1.00 0.00 O ATOM 228 CB ILE A 13 12.796 3.529 -7.332 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.820 3.293 -8.842 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.647 2.468 -6.645 1.00 0.00 C ATOM 231 CD1 ILE A 13 11.838 4.241 -9.528 1.00 0.00 C ATOM 0 H ILE A 13 12.325 3.829 -4.959 1.00 0.00 H new ATOM 0 HA ILE A 13 10.705 4.101 -7.435 1.00 0.00 H new ATOM 0 HB ILE A 13 13.204 4.514 -7.105 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.826 3.454 -9.229 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.556 2.259 -9.062 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.670 2.524 -7.018 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.643 2.640 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.237 1.480 -6.856 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.858 4.069 -10.604 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.832 4.058 -9.150 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.122 5.272 -9.320 1.00 0.00 H new ATOM 243 N ALA A 14 11.041 1.274 -5.877 1.00 0.00 N ATOM 244 CA ALA A 14 10.502 -0.104 -5.866 1.00 0.00 C ATOM 245 C ALA A 14 9.068 -0.090 -5.359 1.00 0.00 C ATOM 246 O ALA A 14 8.450 -1.119 -5.281 1.00 0.00 O ATOM 247 CB ALA A 14 11.382 -0.899 -4.902 1.00 0.00 C ATOM 0 H ALA A 14 11.602 1.530 -5.065 1.00 0.00 H new ATOM 0 HA ALA A 14 10.505 -0.542 -6.864 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.030 -1.929 -4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.413 -0.885 -5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.332 -0.451 -3.910 1.00 0.00 H new ATOM 253 N VAL A 15 8.539 1.060 -5.004 1.00 0.00 N ATOM 254 CA VAL A 15 7.138 1.124 -4.494 1.00 0.00 C ATOM 255 C VAL A 15 6.231 0.130 -5.236 1.00 0.00 C ATOM 256 O VAL A 15 5.531 -0.639 -4.610 1.00 0.00 O ATOM 257 CB VAL A 15 6.685 2.567 -4.748 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.161 2.623 -4.863 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.134 3.453 -3.584 1.00 0.00 C ATOM 0 H VAL A 15 9.023 1.957 -5.047 1.00 0.00 H new ATOM 0 HA VAL A 15 7.081 0.856 -3.439 1.00 0.00 H new ATOM 0 HB VAL A 15 7.130 2.922 -5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.847 3.651 -5.043 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.835 1.994 -5.691 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.713 2.264 -3.937 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.813 4.479 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.689 3.090 -2.658 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.220 3.422 -3.501 1.00 0.00 H new ATOM 269 N PRO A 16 6.258 0.164 -6.542 1.00 0.00 N ATOM 270 CA PRO A 16 5.400 -0.766 -7.311 1.00 0.00 C ATOM 271 C PRO A 16 5.850 -2.211 -7.093 1.00 0.00 C ATOM 272 O PRO A 16 5.043 -3.085 -6.836 1.00 0.00 O ATOM 273 CB PRO A 16 5.589 -0.322 -8.762 1.00 0.00 C ATOM 274 CG PRO A 16 6.906 0.387 -8.780 1.00 0.00 C ATOM 275 CD PRO A 16 7.063 1.030 -7.423 1.00 0.00 C ATOM 0 HA PRO A 16 4.353 -0.738 -7.010 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.591 -1.176 -9.439 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.782 0.337 -9.082 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.720 -0.311 -8.975 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.932 1.137 -9.570 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.107 1.062 -7.111 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.698 2.057 -7.420 1.00 0.00 H new ATOM 283 N VAL A 17 7.124 -2.466 -7.170 1.00 0.00 N ATOM 284 CA VAL A 17 7.618 -3.853 -6.950 1.00 0.00 C ATOM 285 C VAL A 17 7.324 -4.272 -5.512 1.00 0.00 C ATOM 286 O VAL A 17 7.080 -5.425 -5.227 1.00 0.00 O ATOM 287 CB VAL A 17 9.129 -3.795 -7.203 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.673 -5.213 -7.393 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.412 -2.976 -8.467 1.00 0.00 C ATOM 0 H VAL A 17 7.845 -1.775 -7.376 1.00 0.00 H new ATOM 0 HA VAL A 17 7.137 -4.578 -7.606 1.00 0.00 H new ATOM 0 HB VAL A 17 9.615 -3.326 -6.348 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.747 -5.170 -7.573 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.479 -5.801 -6.496 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.181 -5.680 -8.246 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.487 -2.938 -8.643 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.921 -3.443 -9.321 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.029 -1.964 -8.338 1.00 0.00 H new ATOM 299 N VAL A 18 7.328 -3.348 -4.599 1.00 0.00 N ATOM 300 CA VAL A 18 7.027 -3.709 -3.199 1.00 0.00 C ATOM 301 C VAL A 18 5.600 -4.234 -3.155 1.00 0.00 C ATOM 302 O VAL A 18 5.325 -5.267 -2.595 1.00 0.00 O ATOM 303 CB VAL A 18 7.162 -2.405 -2.407 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.833 -2.658 -0.938 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.598 -1.883 -2.522 1.00 0.00 C ATOM 0 H VAL A 18 7.527 -2.361 -4.764 1.00 0.00 H new ATOM 0 HA VAL A 18 7.686 -4.474 -2.789 1.00 0.00 H new ATOM 0 HB VAL A 18 6.470 -1.666 -2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.930 -1.728 -0.378 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.811 -3.028 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.522 -3.399 -0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.694 -0.955 -1.958 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.288 -2.625 -2.120 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.835 -1.697 -3.570 1.00 0.00 H new ATOM 315 N SER A 19 4.698 -3.530 -3.760 1.00 0.00 N ATOM 316 CA SER A 19 3.289 -3.987 -3.774 1.00 0.00 C ATOM 317 C SER A 19 3.185 -5.372 -4.426 1.00 0.00 C ATOM 318 O SER A 19 2.275 -6.129 -4.151 1.00 0.00 O ATOM 319 CB SER A 19 2.566 -2.940 -4.613 1.00 0.00 C ATOM 320 OG SER A 19 2.995 -1.640 -4.213 1.00 0.00 O ATOM 0 H SER A 19 4.875 -2.652 -4.249 1.00 0.00 H new ATOM 0 HA SER A 19 2.866 -4.083 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.777 -3.096 -5.671 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.488 -3.035 -4.485 1.00 0.00 H new ATOM 0 HG SER A 19 2.534 -0.963 -4.751 1.00 0.00 H new ATOM 326 N THR A 20 4.088 -5.709 -5.302 1.00 0.00 N ATOM 327 CA THR A 20 4.000 -7.037 -5.960 1.00 0.00 C ATOM 328 C THR A 20 4.838 -8.090 -5.217 1.00 0.00 C ATOM 329 O THR A 20 4.559 -9.270 -5.281 1.00 0.00 O ATOM 330 CB THR A 20 4.560 -6.794 -7.358 1.00 0.00 C ATOM 331 OG1 THR A 20 5.190 -5.517 -7.393 1.00 0.00 O ATOM 332 CG2 THR A 20 3.426 -6.843 -8.383 1.00 0.00 C ATOM 0 H THR A 20 4.876 -5.127 -5.588 1.00 0.00 H new ATOM 0 HA THR A 20 2.981 -7.424 -5.971 1.00 0.00 H new ATOM 0 HB THR A 20 5.290 -7.566 -7.601 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.506 -4.815 -7.406 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.829 -6.669 -9.381 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.948 -7.822 -8.350 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.691 -6.073 -8.150 1.00 0.00 H new ATOM 340 N LEU A 21 5.877 -7.684 -4.547 1.00 0.00 N ATOM 341 CA LEU A 21 6.733 -8.684 -3.845 1.00 0.00 C ATOM 342 C LEU A 21 6.415 -8.740 -2.353 1.00 0.00 C ATOM 343 O LEU A 21 6.488 -9.782 -1.736 1.00 0.00 O ATOM 344 CB LEU A 21 8.172 -8.205 -4.053 1.00 0.00 C ATOM 345 CG LEU A 21 8.762 -8.865 -5.304 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.680 -10.388 -5.171 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.975 -8.422 -6.541 1.00 0.00 C ATOM 0 H LEU A 21 6.171 -6.712 -4.453 1.00 0.00 H new ATOM 0 HA LEU A 21 6.566 -9.687 -4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.192 -7.120 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.777 -8.452 -3.181 1.00 0.00 H new ATOM 0 HG LEU A 21 9.804 -8.564 -5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.100 -10.854 -6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.243 -10.708 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.638 -10.688 -5.062 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.397 -8.893 -7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.932 -8.719 -6.434 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.035 -7.338 -6.642 1.00 0.00 H new ATOM 359 N PHE A 22 6.078 -7.637 -1.760 1.00 0.00 N ATOM 360 CA PHE A 22 5.773 -7.652 -0.312 1.00 0.00 C ATOM 361 C PHE A 22 4.346 -8.127 -0.100 1.00 0.00 C ATOM 362 O PHE A 22 3.406 -7.473 -0.493 1.00 0.00 O ATOM 363 CB PHE A 22 5.932 -6.214 0.179 1.00 0.00 C ATOM 364 CG PHE A 22 7.392 -5.933 0.448 1.00 0.00 C ATOM 365 CD1 PHE A 22 8.290 -5.811 -0.620 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.850 -5.799 1.765 1.00 0.00 C ATOM 367 CE1 PHE A 22 9.644 -5.558 -0.371 1.00 0.00 C ATOM 368 CE2 PHE A 22 9.204 -5.546 2.014 1.00 0.00 C ATOM 369 CZ PHE A 22 10.101 -5.425 0.946 1.00 0.00 C ATOM 0 H PHE A 22 6.001 -6.727 -2.215 1.00 0.00 H new ATOM 0 HA PHE A 22 6.436 -8.324 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.548 -5.519 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.348 -6.061 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.938 -5.912 -1.636 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.158 -5.891 2.589 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.336 -5.465 -1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.557 -5.444 3.030 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.146 -5.229 1.138 1.00 0.00 H new ATOM 379 N PRO A 23 4.242 -9.250 0.536 1.00 0.00 N ATOM 380 CA PRO A 23 2.923 -9.846 0.836 1.00 0.00 C ATOM 381 C PRO A 23 2.055 -8.968 1.761 1.00 0.00 C ATOM 382 O PRO A 23 0.851 -9.053 1.687 1.00 0.00 O ATOM 383 CB PRO A 23 3.273 -11.186 1.486 1.00 0.00 C ATOM 384 CG PRO A 23 4.663 -11.007 2.006 1.00 0.00 C ATOM 385 CD PRO A 23 5.344 -10.071 1.038 1.00 0.00 C ATOM 0 HA PRO A 23 2.313 -9.951 -0.061 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.578 -11.429 2.290 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.223 -12.001 0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 23 4.654 -10.590 3.013 1.00 0.00 H new ATOM 0 HG3 PRO A 23 5.186 -11.962 2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.105 -9.466 1.531 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.840 -10.614 0.234 1.00 0.00 H new ATOM 393 N PRO A 24 2.647 -8.154 2.611 1.00 0.00 N ATOM 394 CA PRO A 24 1.813 -7.315 3.495 1.00 0.00 C ATOM 395 C PRO A 24 1.265 -6.116 2.721 1.00 0.00 C ATOM 396 O PRO A 24 0.094 -5.795 2.792 1.00 0.00 O ATOM 397 CB PRO A 24 2.770 -6.873 4.596 1.00 0.00 C ATOM 398 CG PRO A 24 4.139 -6.951 3.994 1.00 0.00 C ATOM 399 CD PRO A 24 4.082 -7.932 2.845 1.00 0.00 C ATOM 0 HA PRO A 24 0.945 -7.841 3.893 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.545 -5.859 4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.688 -7.520 5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.459 -5.970 3.643 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.866 -7.276 4.738 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.570 -7.530 1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.591 -8.863 3.094 1.00 0.00 H new ATOM 407 N ALA A 25 2.099 -5.453 1.978 1.00 0.00 N ATOM 408 CA ALA A 25 1.624 -4.277 1.199 1.00 0.00 C ATOM 409 C ALA A 25 0.974 -4.750 -0.091 1.00 0.00 C ATOM 410 O ALA A 25 1.449 -4.462 -1.168 1.00 0.00 O ATOM 411 CB ALA A 25 2.876 -3.460 0.882 1.00 0.00 C ATOM 0 H ALA A 25 3.090 -5.672 1.875 1.00 0.00 H new ATOM 0 HA ALA A 25 0.889 -3.691 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.598 -2.576 0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.355 -3.153 1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.569 -4.067 0.300 1.00 0.00 H new ATOM 417 N ALA A 26 -0.104 -5.468 0.001 1.00 0.00 N ATOM 418 CA ALA A 26 -0.776 -5.955 -1.235 1.00 0.00 C ATOM 419 C ALA A 26 -2.235 -6.305 -0.949 1.00 0.00 C ATOM 420 O ALA A 26 -3.128 -5.704 -1.508 1.00 0.00 O ATOM 421 CB ALA A 26 0.001 -7.198 -1.671 1.00 0.00 C ATOM 0 H ALA A 26 -0.551 -5.740 0.876 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.781 -5.194 -2.015 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.445 -7.606 -2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.039 -6.928 -1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.037 -7.947 -0.880 1.00 0.00 H new ATOM 427 N PRO A 27 -2.449 -7.265 -0.084 1.00 0.00 N ATOM 428 CA PRO A 27 -3.835 -7.670 0.248 1.00 0.00 C ATOM 429 C PRO A 27 -4.573 -6.524 0.926 1.00 0.00 C ATOM 430 O PRO A 27 -5.780 -6.427 0.855 1.00 0.00 O ATOM 431 CB PRO A 27 -3.655 -8.863 1.184 1.00 0.00 C ATOM 432 CG PRO A 27 -2.287 -8.689 1.756 1.00 0.00 C ATOM 433 CD PRO A 27 -1.463 -8.053 0.667 1.00 0.00 C ATOM 0 HA PRO A 27 -4.432 -7.927 -0.627 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.414 -8.871 1.966 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.742 -9.806 0.645 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.312 -8.059 2.645 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.864 -9.648 2.057 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.672 -7.424 1.076 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.982 -8.801 0.037 1.00 0.00 H new ATOM 441 N LEU A 28 -3.874 -5.643 1.572 1.00 0.00 N ATOM 442 CA LEU A 28 -4.581 -4.515 2.217 1.00 0.00 C ATOM 443 C LEU A 28 -5.125 -3.613 1.123 1.00 0.00 C ATOM 444 O LEU A 28 -6.289 -3.265 1.108 1.00 0.00 O ATOM 445 CB LEU A 28 -3.538 -3.783 3.063 1.00 0.00 C ATOM 446 CG LEU A 28 -3.465 -4.412 4.460 1.00 0.00 C ATOM 447 CD1 LEU A 28 -2.915 -5.838 4.363 1.00 0.00 C ATOM 448 CD2 LEU A 28 -2.540 -3.574 5.347 1.00 0.00 C ATOM 0 H LEU A 28 -2.860 -5.654 1.680 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.413 -4.837 2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.563 -3.836 2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.798 -2.727 3.143 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.466 -4.441 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.866 -6.278 5.359 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.571 -6.439 3.733 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.916 -5.814 3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.487 -4.019 6.340 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.543 -3.546 4.908 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.931 -2.560 5.425 1.00 0.00 H new ATOM 460 N ALA A 29 -4.300 -3.268 0.173 1.00 0.00 N ATOM 461 CA ALA A 29 -4.797 -2.433 -0.946 1.00 0.00 C ATOM 462 C ALA A 29 -5.897 -3.229 -1.620 1.00 0.00 C ATOM 463 O ALA A 29 -6.882 -2.699 -2.087 1.00 0.00 O ATOM 464 CB ALA A 29 -3.611 -2.244 -1.894 1.00 0.00 C ATOM 0 H ALA A 29 -3.314 -3.527 0.126 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.184 -1.463 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.918 -1.633 -2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.798 -1.748 -1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.272 -3.217 -2.250 1.00 0.00 H new ATOM 470 N HIS A 30 -5.727 -4.519 -1.640 1.00 0.00 N ATOM 471 CA HIS A 30 -6.746 -5.405 -2.240 1.00 0.00 C ATOM 472 C HIS A 30 -8.086 -5.145 -1.577 1.00 0.00 C ATOM 473 O HIS A 30 -9.061 -4.855 -2.230 1.00 0.00 O ATOM 474 CB HIS A 30 -6.272 -6.814 -1.904 1.00 0.00 C ATOM 475 CG HIS A 30 -6.460 -7.702 -3.101 1.00 0.00 C ATOM 476 ND1 HIS A 30 -7.528 -8.455 -3.521 1.00 0.00 N flip ATOM 477 CD2 HIS A 30 -5.463 -7.893 -4.050 1.00 0.00 C flip ATOM 478 CE1 HIS A 30 -7.204 -9.105 -4.709 1.00 0.00 C flip ATOM 479 NE2 HIS A 30 -5.950 -8.732 -4.982 1.00 0.00 N flip ATOM 0 H HIS A 30 -4.912 -4.999 -1.259 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.865 -5.250 -3.312 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.222 -6.796 -1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.833 -7.206 -1.055 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.478 -7.449 -4.041 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.831 -9.768 -5.286 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.425 -9.046 -5.799 1.00 0.00 H new ATOM 487 N ALA A 31 -8.134 -5.252 -0.277 1.00 0.00 N ATOM 488 CA ALA A 31 -9.416 -5.018 0.446 1.00 0.00 C ATOM 489 C ALA A 31 -10.046 -3.714 -0.014 1.00 0.00 C ATOM 490 O ALA A 31 -11.243 -3.625 -0.203 1.00 0.00 O ATOM 491 CB ALA A 31 -9.044 -4.934 1.927 1.00 0.00 C ATOM 0 H ALA A 31 -7.340 -5.492 0.316 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.139 -5.811 0.257 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.943 -4.762 2.519 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.578 -5.869 2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.346 -4.111 2.081 1.00 0.00 H new ATOM 497 N ILE A 32 -9.257 -2.701 -0.201 1.00 0.00 N ATOM 498 CA ILE A 32 -9.828 -1.408 -0.658 1.00 0.00 C ATOM 499 C ILE A 32 -10.527 -1.614 -2.004 1.00 0.00 C ATOM 500 O ILE A 32 -11.567 -1.046 -2.272 1.00 0.00 O ATOM 501 CB ILE A 32 -8.634 -0.459 -0.804 1.00 0.00 C ATOM 502 CG1 ILE A 32 -7.764 -0.523 0.454 1.00 0.00 C ATOM 503 CG2 ILE A 32 -9.133 0.975 -0.989 1.00 0.00 C ATOM 504 CD1 ILE A 32 -7.338 0.893 0.846 1.00 0.00 C ATOM 0 H ILE A 32 -8.247 -2.709 -0.059 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.565 -1.006 0.037 1.00 0.00 H new ATOM 0 HB ILE A 32 -8.048 -0.760 -1.672 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.318 -0.988 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.886 -1.142 0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -8.281 1.646 -1.092 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -9.751 1.032 -1.885 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.724 1.269 -0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -6.718 0.852 1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.769 1.340 0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -8.223 1.497 1.045 1.00 0.00 H new ATOM 516 N GLY A 33 -9.970 -2.427 -2.852 1.00 0.00 N ATOM 517 CA GLY A 33 -10.606 -2.667 -4.171 1.00 0.00 C ATOM 518 C GLY A 33 -11.614 -3.810 -4.048 1.00 0.00 C ATOM 519 O GLY A 33 -12.560 -3.895 -4.805 1.00 0.00 O ATOM 0 H GLY A 33 -9.101 -2.936 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.106 -1.762 -4.516 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.847 -2.915 -4.913 1.00 0.00 H new ATOM 523 N GLU A 34 -11.421 -4.696 -3.106 1.00 0.00 N ATOM 524 CA GLU A 34 -12.367 -5.835 -2.946 1.00 0.00 C ATOM 525 C GLU A 34 -13.779 -5.341 -2.630 1.00 0.00 C ATOM 526 O GLU A 34 -14.710 -6.110 -2.630 1.00 0.00 O ATOM 527 CB GLU A 34 -11.826 -6.654 -1.774 1.00 0.00 C ATOM 528 CG GLU A 34 -10.687 -7.549 -2.258 1.00 0.00 C ATOM 529 CD GLU A 34 -10.211 -8.422 -1.099 1.00 0.00 C ATOM 530 OE1 GLU A 34 -9.704 -9.496 -1.363 1.00 0.00 O ATOM 531 OE2 GLU A 34 -10.363 -8.001 0.034 1.00 0.00 O ATOM 0 H GLU A 34 -10.648 -4.678 -2.441 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.436 -6.420 -3.863 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -11.471 -5.990 -0.986 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.622 -7.262 -1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -11.025 -8.173 -3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.864 -6.941 -2.633 1.00 0.00 H new ATOM 539 N GLY A 35 -13.961 -4.082 -2.351 1.00 0.00 N ATOM 540 CA GLY A 35 -15.331 -3.601 -2.044 1.00 0.00 C ATOM 541 C GLY A 35 -16.277 -4.067 -3.149 1.00 0.00 C ATOM 542 O GLY A 35 -17.307 -4.664 -2.893 1.00 0.00 O ATOM 0 H GLY A 35 -13.228 -3.373 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -15.659 -3.987 -1.079 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -15.342 -2.513 -1.972 1.00 0.00 H new ATOM 546 N VAL A 36 -15.936 -3.813 -4.383 1.00 0.00 N ATOM 547 CA VAL A 36 -16.822 -4.261 -5.484 1.00 0.00 C ATOM 548 C VAL A 36 -16.943 -5.782 -5.443 1.00 0.00 C ATOM 549 O VAL A 36 -18.010 -6.332 -5.614 1.00 0.00 O ATOM 550 CB VAL A 36 -16.150 -3.790 -6.778 1.00 0.00 C ATOM 551 CG1 VAL A 36 -16.173 -2.261 -6.838 1.00 0.00 C ATOM 552 CG2 VAL A 36 -14.695 -4.271 -6.835 1.00 0.00 C ATOM 0 H VAL A 36 -15.091 -3.320 -4.670 1.00 0.00 H new ATOM 0 HA VAL A 36 -17.830 -3.853 -5.405 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.696 -4.207 -7.625 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -15.695 -1.926 -7.758 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -17.205 -1.912 -6.817 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -15.635 -1.855 -5.981 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -14.234 -3.927 -7.761 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.145 -3.868 -5.984 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.670 -5.360 -6.800 1.00 0.00 H new ATOM 562 N ASP A 37 -15.861 -6.458 -5.200 1.00 0.00 N ATOM 563 CA ASP A 37 -15.920 -7.943 -5.130 1.00 0.00 C ATOM 564 C ASP A 37 -16.875 -8.347 -4.024 1.00 0.00 C ATOM 565 O ASP A 37 -17.656 -9.259 -4.168 1.00 0.00 O ATOM 566 CB ASP A 37 -14.510 -8.410 -4.791 1.00 0.00 C ATOM 567 CG ASP A 37 -14.574 -9.868 -4.337 1.00 0.00 C ATOM 568 OD1 ASP A 37 -14.861 -10.711 -5.172 1.00 0.00 O ATOM 569 OD2 ASP A 37 -14.349 -10.117 -3.164 1.00 0.00 O ATOM 0 H ASP A 37 -14.939 -6.050 -5.047 1.00 0.00 H new ATOM 0 HA ASP A 37 -16.266 -8.382 -6.065 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -13.860 -8.313 -5.661 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -14.084 -7.787 -4.004 1.00 0.00 H new ATOM 575 N TYR A 38 -16.830 -7.660 -2.923 1.00 0.00 N ATOM 576 CA TYR A 38 -17.748 -7.990 -1.804 1.00 0.00 C ATOM 577 C TYR A 38 -19.184 -7.975 -2.310 1.00 0.00 C ATOM 578 O TYR A 38 -20.003 -8.781 -1.920 1.00 0.00 O ATOM 579 CB TYR A 38 -17.541 -6.882 -0.770 1.00 0.00 C ATOM 580 CG TYR A 38 -17.941 -7.384 0.597 1.00 0.00 C ATOM 581 CD1 TYR A 38 -19.281 -7.677 0.870 1.00 0.00 C ATOM 582 CD2 TYR A 38 -16.971 -7.552 1.591 1.00 0.00 C ATOM 583 CE1 TYR A 38 -19.653 -8.140 2.136 1.00 0.00 C ATOM 584 CE2 TYR A 38 -17.341 -8.015 2.857 1.00 0.00 C ATOM 585 CZ TYR A 38 -18.682 -8.309 3.131 1.00 0.00 C ATOM 586 OH TYR A 38 -19.048 -8.764 4.380 1.00 0.00 O ATOM 0 H TYR A 38 -16.195 -6.881 -2.748 1.00 0.00 H new ATOM 0 HA TYR A 38 -17.553 -8.976 -1.381 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -16.497 -6.568 -0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -18.135 -6.007 -1.035 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -20.029 -7.546 0.102 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -15.937 -7.324 1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -20.688 -8.367 2.346 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -16.592 -8.146 3.624 1.00 0.00 H new ATOM 0 HH TYR A 38 -18.254 -8.826 4.951 1.00 0.00 H new ATOM 596 N LEU A 39 -19.498 -7.058 -3.176 1.00 0.00 N ATOM 597 CA LEU A 39 -20.887 -6.994 -3.703 1.00 0.00 C ATOM 598 C LEU A 39 -21.027 -7.855 -4.961 1.00 0.00 C ATOM 599 O LEU A 39 -22.115 -8.063 -5.453 1.00 0.00 O ATOM 600 CB LEU A 39 -21.125 -5.523 -4.038 1.00 0.00 C ATOM 601 CG LEU A 39 -21.578 -4.779 -2.779 1.00 0.00 C ATOM 602 CD1 LEU A 39 -20.371 -4.119 -2.106 1.00 0.00 C ATOM 603 CD2 LEU A 39 -22.598 -3.703 -3.159 1.00 0.00 C ATOM 0 H LEU A 39 -18.858 -6.353 -3.541 1.00 0.00 H new ATOM 0 HA LEU A 39 -21.610 -7.371 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -20.211 -5.076 -4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -21.882 -5.434 -4.818 1.00 0.00 H new ATOM 0 HG LEU A 39 -22.035 -5.488 -2.088 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -20.698 -3.591 -1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -19.644 -4.884 -1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -19.911 -3.412 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -22.920 -3.174 -2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -22.141 -2.997 -3.852 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -23.461 -4.171 -3.634 1.00 0.00 H new ATOM 615 N LEU A 40 -19.945 -8.346 -5.496 1.00 0.00 N ATOM 616 CA LEU A 40 -20.048 -9.180 -6.725 1.00 0.00 C ATOM 617 C LEU A 40 -19.842 -10.655 -6.386 1.00 0.00 C ATOM 618 O LEU A 40 -20.373 -11.530 -7.039 1.00 0.00 O ATOM 619 CB LEU A 40 -18.930 -8.691 -7.647 1.00 0.00 C ATOM 620 CG LEU A 40 -19.515 -7.774 -8.726 1.00 0.00 C ATOM 621 CD1 LEU A 40 -20.486 -8.566 -9.605 1.00 0.00 C ATOM 622 CD2 LEU A 40 -20.263 -6.616 -8.062 1.00 0.00 C ATOM 0 H LEU A 40 -19.000 -8.207 -5.139 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.029 -9.090 -7.191 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.177 -8.155 -7.069 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.430 -9.541 -8.111 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.706 -7.382 -9.342 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -20.900 -7.911 -10.371 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -19.956 -9.391 -10.081 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -21.294 -8.961 -8.990 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -20.679 -5.964 -8.830 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -21.070 -7.011 -7.445 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.573 -6.048 -7.438 1.00 0.00 H new ATOM 634 N GLY A 41 -19.070 -10.945 -5.385 1.00 0.00 N ATOM 635 CA GLY A 41 -18.830 -12.364 -5.024 1.00 0.00 C ATOM 636 C GLY A 41 -20.023 -12.901 -4.249 1.00 0.00 C ATOM 637 O GLY A 41 -19.886 -13.406 -3.153 1.00 0.00 O ATOM 0 H GLY A 41 -18.593 -10.260 -4.799 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.671 -12.957 -5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -17.925 -12.449 -4.423 1.00 0.00 H new ATOM 641 N ASP A 42 -21.192 -12.813 -4.804 1.00 0.00 N ATOM 642 CA ASP A 42 -22.378 -13.343 -4.085 1.00 0.00 C ATOM 643 C ASP A 42 -22.508 -14.824 -4.372 1.00 0.00 C ATOM 644 O ASP A 42 -23.245 -15.236 -5.250 1.00 0.00 O ATOM 645 CB ASP A 42 -23.591 -12.610 -4.637 1.00 0.00 C ATOM 646 CG ASP A 42 -24.854 -13.273 -4.084 1.00 0.00 C ATOM 647 OD1 ASP A 42 -24.872 -13.564 -2.898 1.00 0.00 O ATOM 648 OD2 ASP A 42 -25.777 -13.488 -4.852 1.00 0.00 O ATOM 0 H ASP A 42 -21.379 -12.400 -5.718 1.00 0.00 H new ATOM 0 HA ASP A 42 -22.290 -13.198 -3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -23.560 -11.558 -4.352 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -23.591 -12.645 -5.726 1.00 0.00 H new ATOM 654 N GLU A 43 -21.796 -15.633 -3.660 1.00 0.00 N ATOM 655 CA GLU A 43 -21.880 -17.101 -3.908 1.00 0.00 C ATOM 656 C GLU A 43 -23.148 -17.681 -3.277 1.00 0.00 C ATOM 657 O GLU A 43 -23.112 -18.716 -2.641 1.00 0.00 O ATOM 658 CB GLU A 43 -20.633 -17.716 -3.262 1.00 0.00 C ATOM 659 CG GLU A 43 -20.438 -17.166 -1.847 1.00 0.00 C ATOM 660 CD GLU A 43 -19.138 -16.363 -1.794 1.00 0.00 C ATOM 661 OE1 GLU A 43 -18.549 -16.299 -0.731 1.00 0.00 O ATOM 662 OE2 GLU A 43 -18.753 -15.833 -2.822 1.00 0.00 O ATOM 0 H GLU A 43 -21.158 -15.351 -2.916 1.00 0.00 H new ATOM 0 HA GLU A 43 -21.924 -17.319 -4.975 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -20.732 -18.801 -3.227 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -19.755 -17.495 -3.869 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -21.282 -16.534 -1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -20.404 -17.984 -1.128 1.00 0.00 H new ATOM 670 N ALA A 44 -24.271 -17.042 -3.447 1.00 0.00 N ATOM 671 CA ALA A 44 -25.522 -17.584 -2.856 1.00 0.00 C ATOM 672 C ALA A 44 -26.025 -18.740 -3.709 1.00 0.00 C ATOM 673 O ALA A 44 -27.034 -18.631 -4.376 1.00 0.00 O ATOM 674 CB ALA A 44 -26.526 -16.431 -2.889 1.00 0.00 C ATOM 0 H ALA A 44 -24.375 -16.171 -3.968 1.00 0.00 H new ATOM 0 HA ALA A 44 -25.372 -17.956 -1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -27.475 -16.762 -2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.140 -15.596 -2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -26.680 -16.112 -3.920 1.00 0.00 H new ATOM 680 N GLN A 45 -25.334 -19.840 -3.704 1.00 0.00 N ATOM 681 CA GLN A 45 -25.781 -20.997 -4.523 1.00 0.00 C ATOM 682 C GLN A 45 -26.018 -22.199 -3.619 1.00 0.00 C ATOM 683 O GLN A 45 -25.509 -22.259 -2.517 1.00 0.00 O ATOM 684 CB GLN A 45 -24.628 -21.277 -5.490 1.00 0.00 C ATOM 685 CG GLN A 45 -24.329 -20.023 -6.314 1.00 0.00 C ATOM 686 CD GLN A 45 -22.824 -19.939 -6.566 1.00 0.00 C ATOM 687 OE1 GLN A 45 -22.151 -20.950 -6.608 1.00 0.00 O ATOM 688 NE2 GLN A 45 -22.262 -18.772 -6.738 1.00 0.00 N ATOM 0 H GLN A 45 -24.479 -19.990 -3.169 1.00 0.00 H new ATOM 0 HA GLN A 45 -26.711 -20.796 -5.054 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -23.740 -21.579 -4.935 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -24.887 -22.104 -6.150 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -24.868 -20.058 -7.261 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -24.672 -19.134 -5.784 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -22.827 -17.924 -6.703 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -21.258 -18.709 -6.908 1.00 0.00 H new ATOM 697 N ALA A 46 -26.779 -23.152 -4.077 1.00 0.00 N ATOM 698 CA ALA A 46 -27.054 -24.360 -3.261 1.00 0.00 C ATOM 699 C ALA A 46 -27.607 -25.441 -4.172 1.00 0.00 C ATOM 700 O ALA A 46 -27.694 -25.181 -5.359 1.00 0.00 O ATOM 701 CB ALA A 46 -28.110 -23.947 -2.238 1.00 0.00 C ATOM 702 OXT ALA A 46 -27.946 -26.495 -3.671 1.00 0.00 O ATOM 0 H ALA A 46 -27.226 -23.143 -4.994 1.00 0.00 H new ATOM 0 HA ALA A 46 -26.160 -24.743 -2.768 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -28.355 -24.799 -1.604 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -27.722 -23.136 -1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -29.007 -23.611 -2.757 1.00 0.00 H new TER 708 ALA A 46