USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 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+ -124:sc= 0.105 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= 0.121 (180deg=-0.402) USER MOD Single : A 19 SER OG : rot 180:sc= 0.133 USER MOD Single : A 20 THR OG1 : rot -140:sc= -2.13! USER MOD Single : A 30 HIS : no HD1:sc= -1.85! X(o=-1.9!,f=-2.2) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 28.427 6.410 6.939 1.00 0.00 N ATOM 2 CA PHE A 1 27.126 5.798 6.567 1.00 0.00 C ATOM 3 C PHE A 1 26.566 6.549 5.366 1.00 0.00 C ATOM 4 O PHE A 1 27.232 7.391 4.807 1.00 0.00 O ATOM 5 CB PHE A 1 26.222 5.980 7.787 1.00 0.00 C ATOM 6 CG PHE A 1 25.231 4.843 7.854 1.00 0.00 C ATOM 7 CD1 PHE A 1 25.681 3.519 7.947 1.00 0.00 C ATOM 8 CD2 PHE A 1 23.857 5.114 7.822 1.00 0.00 C ATOM 9 CE1 PHE A 1 24.758 2.469 8.009 1.00 0.00 C ATOM 10 CE2 PHE A 1 22.936 4.063 7.883 1.00 0.00 C ATOM 11 CZ PHE A 1 23.386 2.741 7.977 1.00 0.00 C ATOM 0 H1 PHE A 1 29.168 5.680 6.936 1.00 0.00 H new ATOM 0 H2 PHE A 1 28.670 7.153 6.253 1.00 0.00 H new ATOM 0 H3 PHE A 1 28.356 6.827 7.889 1.00 0.00 H new ATOM 0 HA PHE A 1 27.211 4.745 6.300 1.00 0.00 H new ATOM 0 HB2 PHE A 1 26.822 6.007 8.697 1.00 0.00 H new ATOM 0 HB3 PHE A 1 25.695 6.932 7.724 1.00 0.00 H new ATOM 0 HD1 PHE A 1 26.740 3.309 7.971 1.00 0.00 H new ATOM 0 HD2 PHE A 1 23.509 6.134 7.750 1.00 0.00 H new ATOM 0 HE1 PHE A 1 25.105 1.449 8.082 1.00 0.00 H new ATOM 0 HE2 PHE A 1 21.877 4.272 7.858 1.00 0.00 H new ATOM 0 HZ PHE A 1 22.674 1.931 8.025 1.00 0.00 H new ATOM 23 N GLY A 2 25.362 6.263 4.965 1.00 0.00 N ATOM 24 CA GLY A 2 24.787 6.981 3.796 1.00 0.00 C ATOM 25 C GLY A 2 23.798 6.063 3.085 1.00 0.00 C ATOM 26 O GLY A 2 22.736 6.487 2.673 1.00 0.00 O ATOM 0 H GLY A 2 24.753 5.566 5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 2 24.286 7.892 4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 2 25.580 7.282 3.112 1.00 0.00 H new ATOM 30 N PHE A 3 24.138 4.808 2.943 1.00 0.00 N ATOM 31 CA PHE A 3 23.223 3.845 2.259 1.00 0.00 C ATOM 32 C PHE A 3 21.789 4.045 2.734 1.00 0.00 C ATOM 33 O PHE A 3 20.858 3.883 1.982 1.00 0.00 O ATOM 34 CB PHE A 3 23.722 2.457 2.661 1.00 0.00 C ATOM 35 CG PHE A 3 24.803 2.019 1.702 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.418 2.957 0.862 1.00 0.00 C ATOM 37 CD2 PHE A 3 25.191 0.674 1.647 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.415 2.552 -0.029 1.00 0.00 C ATOM 39 CE2 PHE A 3 26.190 0.269 0.754 1.00 0.00 C ATOM 40 CZ PHE A 3 26.802 1.208 -0.084 1.00 0.00 C ATOM 0 H PHE A 3 25.015 4.406 3.273 1.00 0.00 H new ATOM 0 HA PHE A 3 23.225 3.983 1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.110 2.478 3.679 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.898 1.744 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 3 25.121 3.994 0.903 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.719 -0.051 2.294 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.887 3.276 -0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 3 26.488 -0.768 0.712 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.573 0.896 -0.773 1.00 0.00 H new ATOM 50 N LYS A 4 21.606 4.396 3.972 1.00 0.00 N ATOM 51 CA LYS A 4 20.232 4.610 4.495 1.00 0.00 C ATOM 52 C LYS A 4 19.425 5.502 3.555 1.00 0.00 C ATOM 53 O LYS A 4 18.231 5.329 3.403 1.00 0.00 O ATOM 54 CB LYS A 4 20.431 5.287 5.846 1.00 0.00 C ATOM 55 CG LYS A 4 19.092 5.806 6.365 1.00 0.00 C ATOM 56 CD LYS A 4 19.248 7.269 6.762 1.00 0.00 C ATOM 57 CE LYS A 4 19.354 8.144 5.502 1.00 0.00 C ATOM 58 NZ LYS A 4 18.005 8.115 4.873 1.00 0.00 N ATOM 0 H LYS A 4 22.354 4.545 4.649 1.00 0.00 H new ATOM 0 HA LYS A 4 19.676 3.676 4.581 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.859 4.581 6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 4 21.138 6.111 5.750 1.00 0.00 H new ATOM 0 HG2 LYS A 4 18.325 5.704 5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 4 18.766 5.216 7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.396 7.584 7.364 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.138 7.395 7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.645 9.163 5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.112 7.758 4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 17.916 8.908 4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 17.879 7.217 4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 17.276 8.199 5.610 1.00 0.00 H new ATOM 72 N ASP A 5 20.035 6.457 2.918 1.00 0.00 N ATOM 73 CA ASP A 5 19.236 7.313 2.002 1.00 0.00 C ATOM 74 C ASP A 5 19.066 6.586 0.685 1.00 0.00 C ATOM 75 O ASP A 5 18.036 6.680 0.047 1.00 0.00 O ATOM 76 CB ASP A 5 20.006 8.615 1.814 1.00 0.00 C ATOM 77 CG ASP A 5 19.034 9.783 1.964 1.00 0.00 C ATOM 78 OD1 ASP A 5 18.175 9.699 2.835 1.00 0.00 O ATOM 79 OD2 ASP A 5 19.142 10.730 1.205 1.00 0.00 O ATOM 0 H ASP A 5 21.028 6.680 2.987 1.00 0.00 H new ATOM 0 HA ASP A 5 18.246 7.528 2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.805 8.691 2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.476 8.638 0.831 1.00 0.00 H new ATOM 85 N ILE A 6 20.047 5.827 0.291 1.00 0.00 N ATOM 86 CA ILE A 6 19.908 5.057 -0.965 1.00 0.00 C ATOM 87 C ILE A 6 18.762 4.071 -0.771 1.00 0.00 C ATOM 88 O ILE A 6 17.920 3.901 -1.631 1.00 0.00 O ATOM 89 CB ILE A 6 21.236 4.315 -1.152 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.406 5.287 -0.981 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.298 3.712 -2.556 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.535 4.887 -1.932 1.00 0.00 C ATOM 0 H ILE A 6 20.933 5.709 0.783 1.00 0.00 H new ATOM 0 HA ILE A 6 19.696 5.679 -1.835 1.00 0.00 H new ATOM 0 HB ILE A 6 21.303 3.524 -0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.081 6.306 -1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.760 5.271 0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.244 3.186 -2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.472 3.013 -2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.222 4.507 -3.297 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.371 5.576 -1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.864 3.874 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.175 4.925 -2.960 1.00 0.00 H new ATOM 104 N ILE A 7 18.709 3.442 0.372 1.00 0.00 N ATOM 105 CA ILE A 7 17.601 2.491 0.633 1.00 0.00 C ATOM 106 C ILE A 7 16.291 3.268 0.561 1.00 0.00 C ATOM 107 O ILE A 7 15.295 2.783 0.067 1.00 0.00 O ATOM 108 CB ILE A 7 17.847 1.941 2.042 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.314 1.528 2.191 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.962 0.717 2.283 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.392 0.100 2.735 1.00 0.00 C ATOM 0 H ILE A 7 19.383 3.547 1.130 1.00 0.00 H new ATOM 0 HA ILE A 7 17.551 1.673 -0.086 1.00 0.00 H new ATOM 0 HB ILE A 7 17.608 2.718 2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.819 1.589 1.227 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.829 2.213 2.865 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.141 0.330 3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.914 1.001 2.185 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.199 -0.054 1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.437 -0.193 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.902 0.054 3.708 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.893 -0.580 2.045 1.00 0.00 H new ATOM 123 N ARG A 8 16.290 4.485 1.030 1.00 0.00 N ATOM 124 CA ARG A 8 15.048 5.292 0.958 1.00 0.00 C ATOM 125 C ARG A 8 14.657 5.443 -0.505 1.00 0.00 C ATOM 126 O ARG A 8 13.511 5.286 -0.874 1.00 0.00 O ATOM 127 CB ARG A 8 15.403 6.656 1.549 1.00 0.00 C ATOM 128 CG ARG A 8 14.391 7.029 2.635 1.00 0.00 C ATOM 129 CD ARG A 8 14.265 8.556 2.722 1.00 0.00 C ATOM 130 NE ARG A 8 14.294 9.044 1.313 1.00 0.00 N ATOM 131 CZ ARG A 8 15.106 10.029 0.983 1.00 0.00 C ATOM 132 NH1 ARG A 8 14.706 11.282 1.126 1.00 0.00 N ATOM 133 NH2 ARG A 8 16.318 9.756 0.528 1.00 0.00 N ATOM 0 H ARG A 8 17.091 4.950 1.457 1.00 0.00 H new ATOM 0 HA ARG A 8 14.217 4.835 1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.408 6.630 1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.405 7.413 0.765 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.421 6.587 2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.709 6.625 3.596 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.338 8.845 3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.083 8.984 3.302 1.00 0.00 H new ATOM 0 HE ARG A 8 13.690 8.619 0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.774 11.482 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.329 12.048 0.873 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.621 8.787 0.434 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.949 10.515 0.272 1.00 0.00 H new ATOM 147 N ALA A 9 15.609 5.736 -1.348 1.00 0.00 N ATOM 148 CA ALA A 9 15.288 5.879 -2.788 1.00 0.00 C ATOM 149 C ALA A 9 14.836 4.531 -3.315 1.00 0.00 C ATOM 150 O ALA A 9 13.867 4.428 -4.039 1.00 0.00 O ATOM 151 CB ALA A 9 16.586 6.301 -3.475 1.00 0.00 C ATOM 0 H ALA A 9 16.588 5.881 -1.100 1.00 0.00 H new ATOM 0 HA ALA A 9 14.498 6.609 -2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.409 6.422 -4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 9 16.930 7.246 -3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.346 5.536 -3.317 1.00 0.00 H new ATOM 157 N ILE A 10 15.525 3.493 -2.942 1.00 0.00 N ATOM 158 CA ILE A 10 15.123 2.147 -3.411 1.00 0.00 C ATOM 159 C ILE A 10 13.704 1.868 -2.926 1.00 0.00 C ATOM 160 O ILE A 10 12.896 1.300 -3.626 1.00 0.00 O ATOM 161 CB ILE A 10 16.124 1.172 -2.784 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.546 1.541 -3.216 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.820 -0.251 -3.253 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.085 0.460 -4.153 1.00 0.00 C ATOM 0 H ILE A 10 16.345 3.520 -2.336 1.00 0.00 H new ATOM 0 HA ILE A 10 15.128 2.054 -4.497 1.00 0.00 H new ATOM 0 HB ILE A 10 16.041 1.230 -1.699 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.546 2.508 -3.719 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.191 1.636 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.534 -0.942 -2.805 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.810 -0.526 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.899 -0.301 -4.339 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.097 0.719 -4.463 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.098 -0.498 -3.633 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.444 0.387 -5.032 1.00 0.00 H new ATOM 176 N ARG A 11 13.387 2.279 -1.739 1.00 0.00 N ATOM 177 CA ARG A 11 12.012 2.050 -1.236 1.00 0.00 C ATOM 178 C ARG A 11 11.046 2.878 -2.076 1.00 0.00 C ATOM 179 O ARG A 11 9.956 2.448 -2.391 1.00 0.00 O ATOM 180 CB ARG A 11 12.026 2.529 0.220 1.00 0.00 C ATOM 181 CG ARG A 11 10.591 2.746 0.718 1.00 0.00 C ATOM 182 CD ARG A 11 9.794 1.438 0.614 1.00 0.00 C ATOM 183 NE ARG A 11 10.687 0.382 1.171 1.00 0.00 N ATOM 184 CZ ARG A 11 10.466 -0.082 2.379 1.00 0.00 C ATOM 185 NH1 ARG A 11 10.964 0.554 3.424 1.00 0.00 N ATOM 186 NH2 ARG A 11 9.733 -1.169 2.538 1.00 0.00 N ATOM 0 H ARG A 11 14.016 2.761 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 11 11.699 1.008 -1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.530 1.794 0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.591 3.458 0.300 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.605 3.092 1.752 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.107 3.524 0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.862 1.501 1.176 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.528 1.222 -0.421 1.00 0.00 H new ATOM 0 HE ARG A 11 11.464 0.022 0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.517 1.401 3.290 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.796 0.198 4.365 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.342 -1.644 1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.558 -1.534 3.474 1.00 0.00 H new ATOM 200 N ARG A 12 11.441 4.062 -2.445 1.00 0.00 N ATOM 201 CA ARG A 12 10.545 4.918 -3.267 1.00 0.00 C ATOM 202 C ARG A 12 10.477 4.392 -4.695 1.00 0.00 C ATOM 203 O ARG A 12 9.487 4.574 -5.376 1.00 0.00 O ATOM 204 CB ARG A 12 11.169 6.315 -3.244 1.00 0.00 C ATOM 205 CG ARG A 12 10.213 7.291 -2.548 1.00 0.00 C ATOM 206 CD ARG A 12 10.282 8.668 -3.221 1.00 0.00 C ATOM 207 NE ARG A 12 10.311 8.403 -4.689 1.00 0.00 N ATOM 208 CZ ARG A 12 9.183 8.333 -5.362 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.531 9.443 -5.655 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.706 7.156 -5.727 1.00 0.00 N ATOM 0 H ARG A 12 12.345 4.474 -2.213 1.00 0.00 H new ATOM 0 HA ARG A 12 9.527 4.926 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.124 6.289 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.372 6.651 -4.261 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.194 6.907 -2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.475 7.379 -1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.420 9.279 -2.951 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.171 9.214 -2.905 1.00 0.00 H new ATOM 0 HE ARG A 12 11.202 8.277 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.903 10.346 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.656 9.398 -6.177 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.212 6.304 -5.487 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.831 7.100 -6.249 1.00 0.00 H new ATOM 224 N ILE A 13 11.503 3.753 -5.165 1.00 0.00 N ATOM 225 CA ILE A 13 11.446 3.222 -6.547 1.00 0.00 C ATOM 226 C ILE A 13 10.814 1.835 -6.494 1.00 0.00 C ATOM 227 O ILE A 13 10.200 1.378 -7.437 1.00 0.00 O ATOM 228 CB ILE A 13 12.900 3.175 -7.037 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.932 2.909 -8.542 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.669 2.071 -6.322 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.403 1.475 -8.789 1.00 0.00 C ATOM 0 H ILE A 13 12.371 3.576 -4.659 1.00 0.00 H new ATOM 0 HA ILE A 13 10.848 3.831 -7.225 1.00 0.00 H new ATOM 0 HB ILE A 13 13.367 4.136 -6.820 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.941 3.058 -8.971 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.602 3.614 -9.034 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.698 2.052 -6.682 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.663 2.260 -5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.197 1.109 -6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.428 1.280 -9.861 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.402 1.343 -8.373 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.716 0.778 -8.309 1.00 0.00 H new ATOM 243 N ALA A 14 10.948 1.165 -5.382 1.00 0.00 N ATOM 244 CA ALA A 14 10.350 -0.184 -5.256 1.00 0.00 C ATOM 245 C ALA A 14 8.875 -0.078 -4.902 1.00 0.00 C ATOM 246 O ALA A 14 8.206 -1.075 -4.841 1.00 0.00 O ATOM 247 CB ALA A 14 11.095 -0.872 -4.113 1.00 0.00 C ATOM 0 H ALA A 14 11.447 1.498 -4.557 1.00 0.00 H new ATOM 0 HA ALA A 14 10.432 -0.738 -6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.696 -1.877 -3.971 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.156 -0.934 -4.355 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.965 -0.297 -3.196 1.00 0.00 H new ATOM 253 N VAL A 15 8.365 1.105 -4.648 1.00 0.00 N ATOM 254 CA VAL A 15 6.920 1.232 -4.285 1.00 0.00 C ATOM 255 C VAL A 15 6.062 0.221 -5.069 1.00 0.00 C ATOM 256 O VAL A 15 5.308 -0.524 -4.478 1.00 0.00 O ATOM 257 CB VAL A 15 6.538 2.677 -4.636 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.024 2.857 -4.512 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.237 3.640 -3.670 1.00 0.00 C ATOM 0 H VAL A 15 8.885 1.982 -4.677 1.00 0.00 H new ATOM 0 HA VAL A 15 6.747 1.017 -3.230 1.00 0.00 H new ATOM 0 HB VAL A 15 6.848 2.889 -5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.758 3.884 -4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.519 2.175 -5.196 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.714 2.641 -3.490 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.966 4.666 -3.919 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.926 3.420 -2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.317 3.520 -3.754 1.00 0.00 H new ATOM 269 N PRO A 16 6.195 0.210 -6.371 1.00 0.00 N ATOM 270 CA PRO A 16 5.403 -0.744 -7.185 1.00 0.00 C ATOM 271 C PRO A 16 5.896 -2.175 -6.969 1.00 0.00 C ATOM 272 O PRO A 16 5.110 -3.097 -6.859 1.00 0.00 O ATOM 273 CB PRO A 16 5.654 -0.287 -8.622 1.00 0.00 C ATOM 274 CG PRO A 16 6.964 0.436 -8.575 1.00 0.00 C ATOM 275 CD PRO A 16 7.071 1.051 -7.204 1.00 0.00 C ATOM 0 HA PRO A 16 4.344 -0.750 -6.926 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.696 -1.136 -9.305 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.855 0.366 -8.974 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.791 -0.250 -8.757 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.010 1.203 -9.348 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.099 1.041 -6.840 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.744 2.091 -7.205 1.00 0.00 H new ATOM 283 N VAL A 17 7.184 -2.365 -6.902 1.00 0.00 N ATOM 284 CA VAL A 17 7.723 -3.735 -6.689 1.00 0.00 C ATOM 285 C VAL A 17 7.276 -4.254 -5.322 1.00 0.00 C ATOM 286 O VAL A 17 7.078 -5.435 -5.131 1.00 0.00 O ATOM 287 CB VAL A 17 9.248 -3.593 -6.749 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.883 -4.973 -6.940 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.639 -2.695 -7.929 1.00 0.00 C ATOM 0 H VAL A 17 7.886 -1.630 -6.986 1.00 0.00 H new ATOM 0 HA VAL A 17 7.366 -4.443 -7.437 1.00 0.00 H new ATOM 0 HB VAL A 17 9.602 -3.149 -5.819 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.967 -4.872 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.611 -5.617 -6.104 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.523 -5.414 -7.870 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.724 -2.597 -7.968 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.281 -3.139 -8.858 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.190 -1.710 -7.801 1.00 0.00 H new ATOM 299 N VAL A 18 7.103 -3.383 -4.372 1.00 0.00 N ATOM 300 CA VAL A 18 6.653 -3.841 -3.040 1.00 0.00 C ATOM 301 C VAL A 18 5.292 -4.498 -3.213 1.00 0.00 C ATOM 302 O VAL A 18 5.050 -5.590 -2.750 1.00 0.00 O ATOM 303 CB VAL A 18 6.551 -2.568 -2.195 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.110 -2.928 -0.779 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.916 -1.878 -2.136 1.00 0.00 C ATOM 0 H VAL A 18 7.254 -2.378 -4.463 1.00 0.00 H new ATOM 0 HA VAL A 18 7.321 -4.562 -2.569 1.00 0.00 H new ATOM 0 HB VAL A 18 5.821 -1.896 -2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.038 -2.021 -0.179 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.137 -3.418 -0.814 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.840 -3.602 -0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.840 -0.972 -1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.645 -2.552 -1.687 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.236 -1.617 -3.145 1.00 0.00 H new ATOM 315 N SER A 19 4.411 -3.839 -3.893 1.00 0.00 N ATOM 316 CA SER A 19 3.068 -4.412 -4.127 1.00 0.00 C ATOM 317 C SER A 19 3.184 -5.763 -4.838 1.00 0.00 C ATOM 318 O SER A 19 2.381 -6.648 -4.635 1.00 0.00 O ATOM 319 CB SER A 19 2.396 -3.379 -5.022 1.00 0.00 C ATOM 320 OG SER A 19 2.872 -2.087 -4.664 1.00 0.00 O ATOM 0 H SER A 19 4.565 -2.917 -4.302 1.00 0.00 H new ATOM 0 HA SER A 19 2.511 -4.600 -3.209 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.616 -3.586 -6.069 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.313 -3.428 -4.908 1.00 0.00 H new ATOM 0 HG SER A 19 2.448 -1.412 -5.235 1.00 0.00 H new ATOM 326 N THR A 20 4.159 -5.933 -5.679 1.00 0.00 N ATOM 327 CA THR A 20 4.286 -7.228 -6.392 1.00 0.00 C ATOM 328 C THR A 20 5.042 -8.253 -5.534 1.00 0.00 C ATOM 329 O THR A 20 4.826 -9.445 -5.644 1.00 0.00 O ATOM 330 CB THR A 20 5.072 -6.876 -7.650 1.00 0.00 C ATOM 331 OG1 THR A 20 5.576 -5.550 -7.522 1.00 0.00 O ATOM 332 CG2 THR A 20 4.156 -6.967 -8.873 1.00 0.00 C ATOM 0 H THR A 20 4.870 -5.236 -5.903 1.00 0.00 H new ATOM 0 HA THR A 20 3.322 -7.684 -6.616 1.00 0.00 H new ATOM 0 HB THR A 20 5.900 -7.574 -7.776 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.498 -5.086 -8.382 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.721 -6.715 -9.770 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.768 -7.982 -8.962 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.326 -6.270 -8.759 1.00 0.00 H new ATOM 340 N LEU A 21 5.932 -7.810 -4.697 1.00 0.00 N ATOM 341 CA LEU A 21 6.703 -8.773 -3.860 1.00 0.00 C ATOM 342 C LEU A 21 5.974 -9.057 -2.549 1.00 0.00 C ATOM 343 O LEU A 21 6.138 -10.104 -1.955 1.00 0.00 O ATOM 344 CB LEU A 21 8.040 -8.089 -3.578 1.00 0.00 C ATOM 345 CG LEU A 21 9.162 -9.132 -3.604 1.00 0.00 C ATOM 346 CD1 LEU A 21 9.198 -9.818 -4.972 1.00 0.00 C ATOM 347 CD2 LEU A 21 10.508 -8.447 -3.343 1.00 0.00 C ATOM 0 H LEU A 21 6.161 -6.826 -4.554 1.00 0.00 H new ATOM 0 HA LEU A 21 6.829 -9.729 -4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.230 -7.316 -4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.010 -7.595 -2.607 1.00 0.00 H new ATOM 0 HG LEU A 21 8.976 -9.877 -2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.997 -10.559 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.243 -10.310 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.379 -9.074 -5.748 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.305 -9.191 -3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.691 -7.699 -4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.487 -7.963 -2.367 1.00 0.00 H new ATOM 359 N PHE A 22 5.184 -8.143 -2.081 1.00 0.00 N ATOM 360 CA PHE A 22 4.470 -8.382 -0.805 1.00 0.00 C ATOM 361 C PHE A 22 3.046 -8.822 -1.088 1.00 0.00 C ATOM 362 O PHE A 22 2.215 -8.024 -1.470 1.00 0.00 O ATOM 363 CB PHE A 22 4.463 -7.048 -0.064 1.00 0.00 C ATOM 364 CG PHE A 22 5.380 -7.131 1.130 1.00 0.00 C ATOM 365 CD1 PHE A 22 6.643 -7.721 1.003 1.00 0.00 C ATOM 366 CD2 PHE A 22 4.966 -6.620 2.366 1.00 0.00 C ATOM 367 CE1 PHE A 22 7.493 -7.801 2.112 1.00 0.00 C ATOM 368 CE2 PHE A 22 5.816 -6.698 3.474 1.00 0.00 C ATOM 369 CZ PHE A 22 7.079 -7.289 3.347 1.00 0.00 C ATOM 0 H PHE A 22 5.001 -7.243 -2.524 1.00 0.00 H new ATOM 0 HA PHE A 22 4.953 -9.162 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.787 -6.248 -0.730 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.451 -6.804 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.962 -8.115 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.991 -6.166 2.464 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.467 -8.257 2.015 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.498 -6.302 4.427 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.735 -7.350 4.203 1.00 0.00 H new ATOM 379 N PRO A 23 2.804 -10.074 -0.856 1.00 0.00 N ATOM 380 CA PRO A 23 1.455 -10.638 -1.061 1.00 0.00 C ATOM 381 C PRO A 23 0.397 -9.998 -0.141 1.00 0.00 C ATOM 382 O PRO A 23 -0.761 -10.018 -0.483 1.00 0.00 O ATOM 383 CB PRO A 23 1.638 -12.128 -0.768 1.00 0.00 C ATOM 384 CG PRO A 23 2.856 -12.198 0.094 1.00 0.00 C ATOM 385 CD PRO A 23 3.754 -11.085 -0.382 1.00 0.00 C ATOM 0 HA PRO A 23 1.079 -10.446 -2.066 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.768 -12.541 -0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.770 -12.699 -1.687 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.600 -12.072 1.146 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.348 -13.166 -0.000 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.383 -10.702 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.421 -11.417 -1.178 1.00 0.00 H new ATOM 393 N PRO A 24 0.782 -9.441 0.991 1.00 0.00 N ATOM 394 CA PRO A 24 -0.231 -8.817 1.859 1.00 0.00 C ATOM 395 C PRO A 24 -0.517 -7.395 1.376 1.00 0.00 C ATOM 396 O PRO A 24 -1.607 -6.887 1.525 1.00 0.00 O ATOM 397 CB PRO A 24 0.416 -8.815 3.239 1.00 0.00 C ATOM 398 CG PRO A 24 1.895 -8.855 2.996 1.00 0.00 C ATOM 399 CD PRO A 24 2.128 -9.331 1.578 1.00 0.00 C ATOM 0 HA PRO A 24 -1.187 -9.341 1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.136 -7.924 3.801 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.092 -9.676 3.824 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.331 -7.867 3.142 1.00 0.00 H new ATOM 0 HG3 PRO A 24 2.379 -9.525 3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.746 -8.627 1.021 1.00 0.00 H new ATOM 0 HD3 PRO A 24 2.646 -10.290 1.563 1.00 0.00 H new ATOM 407 N ALA A 25 0.453 -6.752 0.789 1.00 0.00 N ATOM 408 CA ALA A 25 0.230 -5.368 0.290 1.00 0.00 C ATOM 409 C ALA A 25 -0.351 -5.420 -1.117 1.00 0.00 C ATOM 410 O ALA A 25 -1.115 -4.570 -1.512 1.00 0.00 O ATOM 411 CB ALA A 25 1.612 -4.712 0.261 1.00 0.00 C ATOM 0 H ALA A 25 1.390 -7.125 0.634 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.466 -4.813 0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.521 -3.687 -0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.034 -4.708 1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.267 -5.273 -0.405 1.00 0.00 H new ATOM 417 N ALA A 26 0.025 -6.406 -1.877 1.00 0.00 N ATOM 418 CA ALA A 26 -0.482 -6.525 -3.274 1.00 0.00 C ATOM 419 C ALA A 26 -2.007 -6.362 -3.354 1.00 0.00 C ATOM 420 O ALA A 26 -2.494 -5.646 -4.203 1.00 0.00 O ATOM 421 CB ALA A 26 -0.081 -7.928 -3.730 1.00 0.00 C ATOM 0 H ALA A 26 0.668 -7.143 -1.590 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.063 -5.740 -3.903 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.421 -8.089 -4.753 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.004 -8.028 -3.689 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.539 -8.668 -3.074 1.00 0.00 H new ATOM 427 N PRO A 27 -2.726 -7.044 -2.497 1.00 0.00 N ATOM 428 CA PRO A 27 -4.204 -6.958 -2.540 1.00 0.00 C ATOM 429 C PRO A 27 -4.691 -5.578 -2.118 1.00 0.00 C ATOM 430 O PRO A 27 -5.470 -4.947 -2.807 1.00 0.00 O ATOM 431 CB PRO A 27 -4.663 -8.032 -1.556 1.00 0.00 C ATOM 432 CG PRO A 27 -3.509 -8.227 -0.629 1.00 0.00 C ATOM 433 CD PRO A 27 -2.262 -7.932 -1.425 1.00 0.00 C ATOM 0 HA PRO A 27 -4.602 -7.111 -3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.555 -7.716 -1.015 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.915 -8.958 -2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.586 -7.562 0.231 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.490 -9.246 -0.243 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.501 -7.452 -0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.819 -8.844 -1.826 1.00 0.00 H new ATOM 441 N LEU A 28 -4.262 -5.098 -0.995 1.00 0.00 N ATOM 442 CA LEU A 28 -4.745 -3.764 -0.573 1.00 0.00 C ATOM 443 C LEU A 28 -4.172 -2.697 -1.492 1.00 0.00 C ATOM 444 O LEU A 28 -4.825 -1.720 -1.774 1.00 0.00 O ATOM 445 CB LEU A 28 -4.304 -3.560 0.883 1.00 0.00 C ATOM 446 CG LEU A 28 -2.781 -3.667 1.012 1.00 0.00 C ATOM 447 CD1 LEU A 28 -2.146 -2.293 0.790 1.00 0.00 C ATOM 448 CD2 LEU A 28 -2.428 -4.160 2.419 1.00 0.00 C ATOM 0 H LEU A 28 -3.610 -5.560 -0.360 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.831 -3.691 -0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.635 -2.583 1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.780 -4.306 1.520 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.404 -4.367 0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.063 -2.373 0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.399 -1.932 -0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.523 -1.593 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.345 -4.238 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.809 -3.455 3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.879 -5.138 2.585 1.00 0.00 H new ATOM 460 N ALA A 29 -2.981 -2.879 -1.993 1.00 0.00 N ATOM 461 CA ALA A 29 -2.432 -1.859 -2.926 1.00 0.00 C ATOM 462 C ALA A 29 -3.434 -1.701 -4.054 1.00 0.00 C ATOM 463 O ALA A 29 -3.685 -0.620 -4.541 1.00 0.00 O ATOM 464 CB ALA A 29 -1.118 -2.427 -3.462 1.00 0.00 C ATOM 0 H ALA A 29 -2.374 -3.676 -1.800 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.260 -0.892 -2.453 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.670 -1.715 -4.155 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.434 -2.606 -2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.312 -3.366 -3.981 1.00 0.00 H new ATOM 470 N HIS A 30 -4.029 -2.788 -4.449 1.00 0.00 N ATOM 471 CA HIS A 30 -5.047 -2.733 -5.522 1.00 0.00 C ATOM 472 C HIS A 30 -6.195 -1.846 -5.070 1.00 0.00 C ATOM 473 O HIS A 30 -6.638 -0.968 -5.780 1.00 0.00 O ATOM 474 CB HIS A 30 -5.537 -4.170 -5.667 1.00 0.00 C ATOM 475 CG HIS A 30 -6.171 -4.348 -7.019 1.00 0.00 C ATOM 476 ND1 HIS A 30 -5.470 -4.153 -8.201 1.00 0.00 N ATOM 477 CD2 HIS A 30 -7.445 -4.700 -7.393 1.00 0.00 C ATOM 478 CE1 HIS A 30 -6.318 -4.384 -9.218 1.00 0.00 C ATOM 479 NE2 HIS A 30 -7.535 -4.722 -8.782 1.00 0.00 N ATOM 0 H HIS A 30 -3.850 -3.718 -4.070 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.655 -2.334 -6.457 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.704 -4.863 -5.550 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.257 -4.401 -4.882 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.253 -4.925 -6.713 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.048 -4.306 -10.261 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.354 -4.948 -9.346 1.00 0.00 H new ATOM 487 N ALA A 31 -6.689 -2.081 -3.889 1.00 0.00 N ATOM 488 CA ALA A 31 -7.821 -1.261 -3.381 1.00 0.00 C ATOM 489 C ALA A 31 -7.384 0.188 -3.208 1.00 0.00 C ATOM 490 O ALA A 31 -8.082 1.104 -3.584 1.00 0.00 O ATOM 491 CB ALA A 31 -8.184 -1.865 -2.025 1.00 0.00 C ATOM 0 H ALA A 31 -6.358 -2.806 -3.253 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.667 -1.266 -4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.014 -1.309 -1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.475 -2.907 -2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.322 -1.810 -1.360 1.00 0.00 H new ATOM 497 N ILE A 32 -6.240 0.401 -2.636 1.00 0.00 N ATOM 498 CA ILE A 32 -5.762 1.792 -2.428 1.00 0.00 C ATOM 499 C ILE A 32 -5.431 2.436 -3.775 1.00 0.00 C ATOM 500 O ILE A 32 -5.544 3.631 -3.944 1.00 0.00 O ATOM 501 CB ILE A 32 -4.505 1.660 -1.567 1.00 0.00 C ATOM 502 CG1 ILE A 32 -4.812 0.809 -0.330 1.00 0.00 C ATOM 503 CG2 ILE A 32 -4.040 3.045 -1.115 1.00 0.00 C ATOM 504 CD1 ILE A 32 -4.604 1.651 0.930 1.00 0.00 C ATOM 0 H ILE A 32 -5.611 -0.329 -2.301 1.00 0.00 H new ATOM 0 HA ILE A 32 -6.512 2.422 -1.949 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.721 1.184 -2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -5.838 0.444 -0.372 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -4.163 -0.066 -0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.144 2.946 -0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.816 3.657 -1.989 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -4.828 3.521 -0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.822 1.047 1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.570 1.994 0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.271 2.512 0.906 1.00 0.00 H new ATOM 516 N GLY A 33 -5.013 1.662 -4.732 1.00 0.00 N ATOM 517 CA GLY A 33 -4.673 2.250 -6.051 1.00 0.00 C ATOM 518 C GLY A 33 -5.860 2.106 -6.999 1.00 0.00 C ATOM 519 O GLY A 33 -5.686 1.992 -8.196 1.00 0.00 O ATOM 0 H GLY A 33 -4.893 0.652 -4.658 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.413 3.302 -5.935 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.799 1.750 -6.468 1.00 0.00 H new ATOM 523 N GLU A 34 -7.061 2.114 -6.473 1.00 0.00 N ATOM 524 CA GLU A 34 -8.272 1.982 -7.334 1.00 0.00 C ATOM 525 C GLU A 34 -8.049 0.935 -8.425 1.00 0.00 C ATOM 526 O GLU A 34 -8.463 1.107 -9.551 1.00 0.00 O ATOM 527 CB GLU A 34 -8.467 3.365 -7.953 1.00 0.00 C ATOM 528 CG GLU A 34 -8.017 4.435 -6.959 1.00 0.00 C ATOM 529 CD GLU A 34 -8.467 5.803 -7.468 1.00 0.00 C ATOM 530 OE1 GLU A 34 -8.440 6.742 -6.689 1.00 0.00 O ATOM 531 OE2 GLU A 34 -8.829 5.888 -8.631 1.00 0.00 O ATOM 0 H GLU A 34 -7.253 2.207 -5.476 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.143 1.658 -6.765 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.893 3.446 -8.876 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.515 3.514 -8.215 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.444 4.239 -5.975 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.933 4.413 -6.846 1.00 0.00 H new ATOM 539 N GLY A 35 -7.398 -0.144 -8.110 1.00 0.00 N ATOM 540 CA GLY A 35 -7.156 -1.180 -9.141 1.00 0.00 C ATOM 541 C GLY A 35 -8.497 -1.685 -9.660 1.00 0.00 C ATOM 542 O GLY A 35 -8.772 -1.649 -10.841 1.00 0.00 O ATOM 0 H GLY A 35 -7.024 -0.352 -7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.567 -0.766 -9.960 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.581 -2.004 -8.719 1.00 0.00 H new ATOM 546 N VAL A 36 -9.343 -2.150 -8.790 1.00 0.00 N ATOM 547 CA VAL A 36 -10.661 -2.644 -9.255 1.00 0.00 C ATOM 548 C VAL A 36 -11.404 -1.497 -9.924 1.00 0.00 C ATOM 549 O VAL A 36 -12.065 -1.663 -10.919 1.00 0.00 O ATOM 550 CB VAL A 36 -11.380 -3.124 -7.987 1.00 0.00 C ATOM 551 CG1 VAL A 36 -11.933 -1.937 -7.193 1.00 0.00 C ATOM 552 CG2 VAL A 36 -12.531 -4.054 -8.370 1.00 0.00 C ATOM 0 H VAL A 36 -9.180 -2.209 -7.785 1.00 0.00 H new ATOM 0 HA VAL A 36 -10.590 -3.451 -9.985 1.00 0.00 H new ATOM 0 HB VAL A 36 -10.661 -3.658 -7.365 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.438 -2.301 -6.299 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -11.113 -1.279 -6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -12.641 -1.385 -7.810 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.040 -4.394 -7.468 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -13.236 -3.518 -9.005 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -12.138 -4.915 -8.911 1.00 0.00 H new ATOM 562 N ASP A 37 -11.290 -0.331 -9.387 1.00 0.00 N ATOM 563 CA ASP A 37 -11.985 0.829 -10.004 1.00 0.00 C ATOM 564 C ASP A 37 -11.463 1.029 -11.417 1.00 0.00 C ATOM 565 O ASP A 37 -12.202 1.323 -12.331 1.00 0.00 O ATOM 566 CB ASP A 37 -11.626 2.035 -9.139 1.00 0.00 C ATOM 567 CG ASP A 37 -12.798 3.012 -9.140 1.00 0.00 C ATOM 568 OD1 ASP A 37 -12.763 3.947 -9.922 1.00 0.00 O ATOM 569 OD2 ASP A 37 -13.711 2.808 -8.357 1.00 0.00 O ATOM 0 H ASP A 37 -10.748 -0.122 -8.548 1.00 0.00 H new ATOM 0 HA ASP A 37 -13.064 0.684 -10.057 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.403 1.715 -8.121 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.730 2.521 -9.524 1.00 0.00 H new ATOM 575 N TYR A 38 -10.187 0.876 -11.597 1.00 0.00 N ATOM 576 CA TYR A 38 -9.591 1.065 -12.945 1.00 0.00 C ATOM 577 C TYR A 38 -10.070 -0.013 -13.911 1.00 0.00 C ATOM 578 O TYR A 38 -10.358 0.256 -15.059 1.00 0.00 O ATOM 579 CB TYR A 38 -8.077 0.955 -12.734 1.00 0.00 C ATOM 580 CG TYR A 38 -7.495 -0.075 -13.679 1.00 0.00 C ATOM 581 CD1 TYR A 38 -7.397 0.205 -15.047 1.00 0.00 C ATOM 582 CD2 TYR A 38 -7.050 -1.310 -13.186 1.00 0.00 C ATOM 583 CE1 TYR A 38 -6.853 -0.742 -15.919 1.00 0.00 C ATOM 584 CE2 TYR A 38 -6.507 -2.257 -14.059 1.00 0.00 C ATOM 585 CZ TYR A 38 -6.410 -1.974 -15.427 1.00 0.00 C ATOM 586 OH TYR A 38 -5.875 -2.909 -16.287 1.00 0.00 O ATOM 0 H TYR A 38 -9.524 0.626 -10.863 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.879 2.022 -13.380 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.607 1.923 -12.904 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.865 0.675 -11.702 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.742 1.154 -15.429 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -7.127 -1.530 -12.131 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.775 -0.522 -16.974 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.162 -3.207 -13.678 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.616 -3.708 -15.782 1.00 0.00 H new ATOM 596 N LEU A 39 -10.123 -1.234 -13.477 1.00 0.00 N ATOM 597 CA LEU A 39 -10.548 -2.315 -14.404 1.00 0.00 C ATOM 598 C LEU A 39 -12.080 -2.366 -14.500 1.00 0.00 C ATOM 599 O LEU A 39 -12.628 -2.926 -15.427 1.00 0.00 O ATOM 600 CB LEU A 39 -9.873 -3.602 -13.851 1.00 0.00 C ATOM 601 CG LEU A 39 -10.873 -4.671 -13.396 1.00 0.00 C ATOM 602 CD1 LEU A 39 -11.828 -4.063 -12.388 1.00 0.00 C ATOM 603 CD2 LEU A 39 -11.647 -5.233 -14.593 1.00 0.00 C ATOM 0 H LEU A 39 -9.893 -1.532 -12.529 1.00 0.00 H new ATOM 0 HA LEU A 39 -10.235 -2.165 -15.437 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.228 -4.024 -14.622 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -9.232 -3.334 -13.011 1.00 0.00 H new ATOM 0 HG LEU A 39 -10.330 -5.494 -12.931 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -12.542 -4.819 -12.061 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -11.266 -3.699 -11.528 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -12.364 -3.233 -12.849 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -12.351 -5.990 -14.248 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.192 -4.427 -15.084 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -10.949 -5.682 -15.299 1.00 0.00 H new ATOM 615 N LEU A 40 -12.784 -1.757 -13.581 1.00 0.00 N ATOM 616 CA LEU A 40 -14.270 -1.770 -13.677 1.00 0.00 C ATOM 617 C LEU A 40 -14.738 -0.526 -14.417 1.00 0.00 C ATOM 618 O LEU A 40 -15.288 -0.600 -15.497 1.00 0.00 O ATOM 619 CB LEU A 40 -14.791 -1.755 -12.238 1.00 0.00 C ATOM 620 CG LEU A 40 -15.853 -2.844 -12.060 1.00 0.00 C ATOM 621 CD1 LEU A 40 -16.912 -2.717 -13.160 1.00 0.00 C ATOM 622 CD2 LEU A 40 -15.194 -4.223 -12.146 1.00 0.00 C ATOM 0 H LEU A 40 -12.399 -1.258 -12.779 1.00 0.00 H new ATOM 0 HA LEU A 40 -14.635 -2.643 -14.218 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -13.968 -1.919 -11.542 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -15.216 -0.778 -12.005 1.00 0.00 H new ATOM 0 HG LEU A 40 -16.327 -2.727 -11.085 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -17.666 -3.493 -13.030 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -17.385 -1.737 -13.098 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.439 -2.830 -14.135 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -15.951 -4.997 -12.019 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -14.717 -4.338 -13.119 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -14.444 -4.317 -11.361 1.00 0.00 H new ATOM 634 N GLY A 41 -14.529 0.617 -13.844 1.00 0.00 N ATOM 635 CA GLY A 41 -14.968 1.866 -14.511 1.00 0.00 C ATOM 636 C GLY A 41 -16.492 1.919 -14.503 1.00 0.00 C ATOM 637 O GLY A 41 -17.107 2.488 -15.384 1.00 0.00 O ATOM 0 H GLY A 41 -14.072 0.742 -12.941 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -14.558 2.734 -13.995 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -14.595 1.898 -15.535 1.00 0.00 H new ATOM 641 N ASP A 42 -17.107 1.347 -13.507 1.00 0.00 N ATOM 642 CA ASP A 42 -18.595 1.377 -13.429 1.00 0.00 C ATOM 643 C ASP A 42 -19.003 2.284 -12.282 1.00 0.00 C ATOM 644 O ASP A 42 -19.924 2.000 -11.539 1.00 0.00 O ATOM 645 CB ASP A 42 -19.029 -0.058 -13.142 1.00 0.00 C ATOM 646 CG ASP A 42 -20.553 -0.156 -13.248 1.00 0.00 C ATOM 647 OD1 ASP A 42 -21.052 -0.107 -14.361 1.00 0.00 O ATOM 648 OD2 ASP A 42 -21.197 -0.282 -12.218 1.00 0.00 O ATOM 0 H ASP A 42 -16.643 0.859 -12.741 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.053 1.750 -14.345 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -18.559 -0.741 -13.850 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.702 -0.357 -12.146 1.00 0.00 H new ATOM 654 N GLU A 43 -18.313 3.366 -12.116 1.00 0.00 N ATOM 655 CA GLU A 43 -18.641 4.290 -11.007 1.00 0.00 C ATOM 656 C GLU A 43 -19.109 5.624 -11.573 1.00 0.00 C ATOM 657 O GLU A 43 -18.775 5.992 -12.681 1.00 0.00 O ATOM 658 CB GLU A 43 -17.331 4.451 -10.238 1.00 0.00 C ATOM 659 CG GLU A 43 -16.772 3.067 -9.894 1.00 0.00 C ATOM 660 CD GLU A 43 -15.710 2.669 -10.924 1.00 0.00 C ATOM 661 OE1 GLU A 43 -15.508 1.478 -11.102 1.00 0.00 O ATOM 662 OE2 GLU A 43 -15.126 3.557 -11.519 1.00 0.00 O ATOM 0 H GLU A 43 -17.530 3.653 -12.704 1.00 0.00 H new ATOM 0 HA GLU A 43 -19.441 3.920 -10.367 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -16.611 5.008 -10.837 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -17.499 5.025 -9.327 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -16.337 3.078 -8.895 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -17.576 2.331 -9.884 1.00 0.00 H new ATOM 670 N ALA A 44 -19.879 6.356 -10.824 1.00 0.00 N ATOM 671 CA ALA A 44 -20.358 7.669 -11.329 1.00 0.00 C ATOM 672 C ALA A 44 -19.261 8.705 -11.141 1.00 0.00 C ATOM 673 O ALA A 44 -18.292 8.469 -10.450 1.00 0.00 O ATOM 674 CB ALA A 44 -21.573 8.028 -10.473 1.00 0.00 C ATOM 0 H ALA A 44 -20.197 6.104 -9.888 1.00 0.00 H new ATOM 0 HA ALA A 44 -20.616 7.635 -12.388 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -21.974 8.989 -10.796 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -22.337 7.259 -10.586 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -21.275 8.093 -9.427 1.00 0.00 H new ATOM 680 N GLN A 45 -19.409 9.853 -11.730 1.00 0.00 N ATOM 681 CA GLN A 45 -18.373 10.906 -11.565 1.00 0.00 C ATOM 682 C GLN A 45 -19.003 12.140 -10.930 1.00 0.00 C ATOM 683 O GLN A 45 -18.558 13.250 -11.144 1.00 0.00 O ATOM 684 CB GLN A 45 -17.882 11.227 -12.976 1.00 0.00 C ATOM 685 CG GLN A 45 -18.176 10.051 -13.906 1.00 0.00 C ATOM 686 CD GLN A 45 -17.439 10.263 -15.226 1.00 0.00 C ATOM 687 OE1 GLN A 45 -18.057 10.439 -16.256 1.00 0.00 O ATOM 688 NE2 GLN A 45 -16.134 10.265 -15.239 1.00 0.00 N ATOM 0 H GLN A 45 -20.202 10.109 -12.319 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.553 10.583 -10.923 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.373 12.127 -13.346 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.812 11.432 -12.961 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -17.858 9.117 -13.443 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -19.249 9.970 -14.083 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -15.615 10.117 -14.373 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -15.633 10.414 -16.115 1.00 0.00 H new ATOM 697 N ALA A 46 -20.036 11.952 -10.157 1.00 0.00 N ATOM 698 CA ALA A 46 -20.713 13.097 -9.497 1.00 0.00 C ATOM 699 C ALA A 46 -21.774 12.541 -8.564 1.00 0.00 C ATOM 700 O ALA A 46 -21.932 11.332 -8.561 1.00 0.00 O ATOM 701 CB ALA A 46 -21.375 13.905 -10.612 1.00 0.00 C ATOM 702 OXT ALA A 46 -22.411 13.322 -7.888 1.00 0.00 O ATOM 0 H ALA A 46 -20.444 11.039 -9.953 1.00 0.00 H new ATOM 0 HA ALA A 46 -20.023 13.718 -8.926 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -21.890 14.764 -10.182 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -20.614 14.251 -11.311 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -22.093 13.277 -11.139 1.00 0.00 H new TER 708 ALA A 46