USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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+ -177:sc= -3.86! (180deg=-4.05!) USER MOD Single : A 9 SER OG : rot -47:sc= 0.418 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -20:sc= 0.14! USER MOD Single : A 18 GLN : amide:sc= -0.39 X(o=-0.39,f=-0.39) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA PHE A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C PHE A 1 1.131 0.000 -2.451 1.00 0.00 C ATOM 4 O PHE A 1 -0.003 0.467 -2.357 1.00 0.00 O ATOM 5 CB PHE A 1 2.908 -1.282 -1.266 1.00 0.00 C ATOM 6 CG PHE A 1 2.077 -2.565 -1.341 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.374 -2.984 -0.255 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.043 -3.285 -2.494 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.603 -4.174 -0.325 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.272 -4.476 -2.564 1.00 0.00 C ATOM 11 CZ PHE A 1 0.568 -4.895 -1.478 1.00 0.00 C ATOM 0 H1 PHE A 1 1.985 0.051 0.802 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.688 0.822 0.023 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.765 -0.874 0.068 1.00 0.00 H new ATOM 0 HA PHE A 1 2.696 0.892 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.584 -1.249 -2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.528 -1.315 -0.370 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.402 -2.412 0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.602 -2.952 -3.356 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.044 -4.507 0.537 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.245 -5.049 -3.479 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.019 -5.800 -1.531 1.00 0.00 H new ATOM 21 N LEU A 2 1.636 -0.529 -3.556 1.00 0.00 N ATOM 22 CA LEU A 2 0.842 -0.629 -4.769 1.00 0.00 C ATOM 23 C LEU A 2 -0.638 -0.461 -4.419 1.00 0.00 C ATOM 24 O LEU A 2 -1.288 0.473 -4.887 1.00 0.00 O ATOM 25 CB LEU A 2 1.154 -1.931 -5.508 1.00 0.00 C ATOM 26 CG LEU A 2 1.801 -1.781 -6.887 1.00 0.00 C ATOM 27 CD1 LEU A 2 2.224 -3.141 -7.445 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.878 -1.028 -7.847 1.00 0.00 C ATOM 0 H LEU A 2 2.585 -0.893 -3.637 1.00 0.00 H new ATOM 0 HA LEU A 2 1.100 0.173 -5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.814 -2.532 -4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.226 -2.492 -5.623 1.00 0.00 H new ATOM 0 HG LEU A 2 2.706 -1.183 -6.777 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.681 -3.006 -8.425 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.944 -3.603 -6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.349 -3.784 -7.538 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.362 -0.935 -8.819 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.057 -1.577 -7.958 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.671 -0.035 -7.449 1.00 0.00 H new ATOM 40 N PRO A 3 -1.141 -1.403 -3.577 1.00 0.00 N ATOM 41 CA PRO A 3 -2.537 -1.380 -3.176 1.00 0.00 C ATOM 42 C PRO A 3 -2.795 -0.275 -2.149 1.00 0.00 C ATOM 43 O PRO A 3 -3.635 0.596 -2.368 1.00 0.00 O ATOM 44 CB PRO A 3 -2.813 -2.773 -2.632 1.00 0.00 C ATOM 45 CG PRO A 3 -1.453 -3.374 -2.317 1.00 0.00 C ATOM 46 CD PRO A 3 -0.395 -2.510 -2.986 1.00 0.00 C ATOM 0 HA PRO A 3 -3.208 -1.149 -4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.436 -2.727 -1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.348 -3.379 -3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.292 -3.409 -1.240 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.395 -4.399 -2.682 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.339 -2.152 -2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.151 -3.070 -3.745 1.00 0.00 H new ATOM 54 N LEU A 4 -2.058 -0.348 -1.051 1.00 0.00 N ATOM 55 CA LEU A 4 -2.228 0.608 0.030 1.00 0.00 C ATOM 56 C LEU A 4 -1.941 2.017 -0.492 1.00 0.00 C ATOM 57 O LEU A 4 -2.569 2.983 -0.061 1.00 0.00 O ATOM 58 CB LEU A 4 -1.373 0.212 1.235 1.00 0.00 C ATOM 59 CG LEU A 4 -2.026 -0.743 2.236 1.00 0.00 C ATOM 60 CD1 LEU A 4 -3.313 -0.145 2.807 1.00 0.00 C ATOM 61 CD2 LEU A 4 -2.263 -2.118 1.606 1.00 0.00 C ATOM 0 H LEU A 4 -1.341 -1.055 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.259 0.603 0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.456 -0.249 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.084 1.120 1.765 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.340 -0.884 3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.756 -0.845 3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.084 0.791 3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.017 0.045 1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.728 -2.778 2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.920 -2.014 0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.310 -2.542 1.289 1.00 0.00 H new ATOM 73 N LEU A 5 -0.991 2.091 -1.413 1.00 0.00 N ATOM 74 CA LEU A 5 -0.598 3.368 -1.983 1.00 0.00 C ATOM 75 C LEU A 5 -1.785 3.972 -2.736 1.00 0.00 C ATOM 76 O LEU A 5 -2.209 5.089 -2.441 1.00 0.00 O ATOM 77 CB LEU A 5 0.658 3.208 -2.842 1.00 0.00 C ATOM 78 CG LEU A 5 1.975 3.629 -2.187 1.00 0.00 C ATOM 79 CD1 LEU A 5 2.010 5.140 -1.947 1.00 0.00 C ATOM 80 CD2 LEU A 5 2.226 2.838 -0.902 1.00 0.00 C ATOM 0 H LEU A 5 -0.482 1.286 -1.779 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.329 4.071 -1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.741 2.162 -3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.527 3.789 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 5 2.788 3.394 -2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.957 5.412 -1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.911 5.662 -2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.187 5.423 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.168 3.157 -0.457 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.413 3.019 -0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.276 1.774 -1.134 1.00 0.00 H new ATOM 92 N ILE A 6 -2.288 3.208 -3.694 1.00 0.00 N ATOM 93 CA ILE A 6 -3.415 3.656 -4.495 1.00 0.00 C ATOM 94 C ILE A 6 -4.629 3.865 -3.588 1.00 0.00 C ATOM 95 O ILE A 6 -5.388 4.815 -3.771 1.00 0.00 O ATOM 96 CB ILE A 6 -3.670 2.685 -5.650 1.00 0.00 C ATOM 97 CG1 ILE A 6 -4.019 1.290 -5.127 1.00 0.00 C ATOM 98 CG2 ILE A 6 -2.483 2.656 -6.615 1.00 0.00 C ATOM 99 CD1 ILE A 6 -4.244 0.312 -6.282 1.00 0.00 C ATOM 0 H ILE A 6 -1.936 2.281 -3.934 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.195 4.617 -4.959 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.533 3.043 -6.212 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.214 0.925 -4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.916 1.343 -4.510 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.691 1.958 -7.426 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.324 3.653 -7.026 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.588 2.336 -6.081 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.491 -0.672 -5.883 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.065 0.667 -6.905 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.337 0.243 -6.882 1.00 0.00 H new ATOM 111 N LEU A 7 -4.774 2.963 -2.629 1.00 0.00 N ATOM 112 CA LEU A 7 -5.889 3.030 -1.700 1.00 0.00 C ATOM 113 C LEU A 7 -5.773 4.305 -0.863 1.00 0.00 C ATOM 114 O LEU A 7 -6.730 5.070 -0.754 1.00 0.00 O ATOM 115 CB LEU A 7 -5.969 1.751 -0.865 1.00 0.00 C ATOM 116 CG LEU A 7 -7.282 1.521 -0.114 1.00 0.00 C ATOM 117 CD1 LEU A 7 -7.412 0.062 0.327 1.00 0.00 C ATOM 118 CD2 LEU A 7 -7.418 2.490 1.062 1.00 0.00 C ATOM 0 H LEU A 7 -4.137 2.181 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.833 3.088 -2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.796 0.900 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.156 1.763 -0.139 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.107 1.726 -0.796 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.354 -0.075 0.859 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.392 -0.586 -0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.583 -0.194 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.360 2.305 1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.589 2.341 1.754 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.402 3.515 0.692 1.00 0.00 H new ATOM 130 N GLY A 8 -4.593 4.494 -0.291 1.00 0.00 N ATOM 131 CA GLY A 8 -4.338 5.665 0.530 1.00 0.00 C ATOM 132 C GLY A 8 -4.643 6.952 -0.240 1.00 0.00 C ATOM 133 O GLY A 8 -5.208 7.893 0.316 1.00 0.00 O ATOM 0 H GLY A 8 -3.803 3.855 -0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.950 5.622 1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.297 5.668 0.852 1.00 0.00 H new ATOM 137 N SER A 9 -4.254 6.952 -1.506 1.00 0.00 N ATOM 138 CA SER A 9 -4.481 8.106 -2.359 1.00 0.00 C ATOM 139 C SER A 9 -5.771 7.921 -3.159 1.00 0.00 C ATOM 140 O SER A 9 -5.931 8.506 -4.230 1.00 0.00 O ATOM 141 CB SER A 9 -3.298 8.335 -3.303 1.00 0.00 C ATOM 142 OG SER A 9 -3.380 9.593 -3.966 1.00 0.00 O ATOM 0 H SER A 9 -3.783 6.171 -1.962 1.00 0.00 H new ATOM 0 HA SER A 9 -4.579 8.986 -1.724 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.368 8.283 -2.737 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.265 7.536 -4.044 1.00 0.00 H new ATOM 0 HG SER A 9 -4.285 9.718 -4.320 1.00 0.00 H new ATOM 148 N LEU A 10 -6.658 7.104 -2.610 1.00 0.00 N ATOM 149 CA LEU A 10 -7.927 6.830 -3.263 1.00 0.00 C ATOM 150 C LEU A 10 -9.003 7.751 -2.685 1.00 0.00 C ATOM 151 O LEU A 10 -10.029 7.282 -2.195 1.00 0.00 O ATOM 152 CB LEU A 10 -8.271 5.342 -3.161 1.00 0.00 C ATOM 153 CG LEU A 10 -8.835 4.696 -4.427 1.00 0.00 C ATOM 154 CD1 LEU A 10 -10.095 5.423 -4.900 1.00 0.00 C ATOM 155 CD2 LEU A 10 -7.771 4.621 -5.525 1.00 0.00 C ATOM 0 H LEU A 10 -6.523 6.623 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.862 7.047 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.371 4.800 -2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.995 5.211 -2.357 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.125 3.673 -4.188 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.475 4.943 -5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.854 5.381 -4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.855 6.464 -5.117 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.198 4.158 -6.414 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.428 5.627 -5.769 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.928 4.025 -5.175 1.00 0.00 H new ATOM 167 N LEU A 11 -8.732 9.046 -2.761 1.00 0.00 N ATOM 168 CA LEU A 11 -9.666 10.037 -2.256 1.00 0.00 C ATOM 169 C LEU A 11 -10.266 10.811 -3.431 1.00 0.00 C ATOM 170 O LEU A 11 -11.486 10.882 -3.575 1.00 0.00 O ATOM 171 CB LEU A 11 -8.989 10.929 -1.213 1.00 0.00 C ATOM 172 CG LEU A 11 -8.950 10.381 0.215 1.00 0.00 C ATOM 173 CD1 LEU A 11 -10.357 10.043 0.711 1.00 0.00 C ATOM 174 CD2 LEU A 11 -8.004 9.183 0.316 1.00 0.00 C ATOM 0 H LEU A 11 -7.878 9.431 -3.165 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.493 9.552 -1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.965 11.119 -1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.502 11.890 -1.198 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.556 11.159 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.301 9.656 1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.973 10.942 0.699 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.801 9.290 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.994 8.812 1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.345 8.393 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.997 9.489 0.032 1.00 0.00 H new ATOM 186 N MET A 12 -9.382 11.373 -4.242 1.00 0.00 N ATOM 187 CA MET A 12 -9.809 12.138 -5.401 1.00 0.00 C ATOM 188 C MET A 12 -10.044 11.223 -6.605 1.00 0.00 C ATOM 189 O MET A 12 -11.122 11.237 -7.198 1.00 0.00 O ATOM 190 CB MET A 12 -8.740 13.176 -5.750 1.00 0.00 C ATOM 191 CG MET A 12 -8.645 14.251 -4.665 1.00 0.00 C ATOM 192 SD MET A 12 -7.374 15.431 -5.085 1.00 0.00 S ATOM 193 CE MET A 12 -8.340 16.609 -6.016 1.00 0.00 C ATOM 0 H MET A 12 -8.371 11.314 -4.119 1.00 0.00 H new ATOM 0 HA MET A 12 -10.747 12.637 -5.158 1.00 0.00 H new ATOM 0 HB2 MET A 12 -7.774 12.684 -5.865 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.977 13.640 -6.707 1.00 0.00 H new ATOM 0 HG2 MET A 12 -9.604 14.759 -4.560 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.421 13.790 -3.703 1.00 0.00 H new ATOM 0 HE1 MET A 12 -7.696 17.419 -6.357 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.786 16.113 -6.878 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.129 17.015 -5.382 1.00 0.00 H new ATOM 203 N THR A 13 -9.019 10.450 -6.930 1.00 0.00 N ATOM 204 CA THR A 13 -9.096 9.539 -8.059 1.00 0.00 C ATOM 205 C THR A 13 -8.241 8.297 -7.802 1.00 0.00 C ATOM 206 O THR A 13 -7.118 8.402 -7.311 1.00 0.00 O ATOM 207 CB THR A 13 -8.687 10.309 -9.316 1.00 0.00 C ATOM 208 OG1 THR A 13 -9.607 11.396 -9.373 1.00 0.00 O ATOM 209 CG2 THR A 13 -8.959 9.522 -10.600 1.00 0.00 C ATOM 0 H THR A 13 -8.130 10.436 -6.431 1.00 0.00 H new ATOM 0 HA THR A 13 -10.112 9.171 -8.202 1.00 0.00 H new ATOM 0 HB THR A 13 -7.627 10.557 -9.260 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.394 11.187 -8.828 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.651 10.114 -11.462 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.396 8.589 -10.581 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.024 9.302 -10.673 1.00 0.00 H new ATOM 217 N PRO A 14 -8.820 7.118 -8.155 1.00 0.00 N ATOM 218 CA PRO A 14 -8.123 5.857 -7.970 1.00 0.00 C ATOM 219 C PRO A 14 -7.029 5.675 -9.025 1.00 0.00 C ATOM 220 O PRO A 14 -6.890 6.499 -9.927 1.00 0.00 O ATOM 221 CB PRO A 14 -9.206 4.793 -8.047 1.00 0.00 C ATOM 222 CG PRO A 14 -10.391 5.454 -8.732 1.00 0.00 C ATOM 223 CD PRO A 14 -10.149 6.955 -8.736 1.00 0.00 C ATOM 0 HA PRO A 14 -7.598 5.803 -7.016 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.862 3.926 -8.611 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.477 4.439 -7.052 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.499 5.082 -9.751 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.316 5.218 -8.206 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.192 7.360 -9.747 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.904 7.479 -8.150 1.00 0.00 H new ATOM 231 N PRO A 15 -6.263 4.562 -8.872 1.00 0.00 N ATOM 232 CA PRO A 15 -5.190 4.258 -9.805 1.00 0.00 C ATOM 233 C PRO A 15 -5.748 3.735 -11.130 1.00 0.00 C ATOM 234 O PRO A 15 -5.455 2.609 -11.529 1.00 0.00 O ATOM 235 CB PRO A 15 -4.318 3.243 -9.084 1.00 0.00 C ATOM 236 CG PRO A 15 -5.180 2.669 -7.971 1.00 0.00 C ATOM 237 CD PRO A 15 -6.395 3.567 -7.812 1.00 0.00 C ATOM 0 HA PRO A 15 -4.608 5.138 -10.080 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.987 2.459 -9.765 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.422 3.715 -8.680 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.487 1.651 -8.212 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.617 2.620 -7.039 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.321 3.001 -7.913 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.414 4.037 -6.829 1.00 0.00 H new ATOM 245 N VAL A 16 -6.542 4.576 -11.775 1.00 0.00 N ATOM 246 CA VAL A 16 -7.142 4.213 -13.047 1.00 0.00 C ATOM 247 C VAL A 16 -6.038 3.866 -14.047 1.00 0.00 C ATOM 248 O VAL A 16 -6.109 2.844 -14.727 1.00 0.00 O ATOM 249 CB VAL A 16 -8.059 5.337 -13.534 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.301 5.454 -12.649 1.00 0.00 C ATOM 251 CG2 VAL A 16 -7.306 6.668 -13.600 1.00 0.00 C ATOM 0 H VAL A 16 -6.784 5.509 -11.440 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.768 3.328 -12.934 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.389 5.087 -14.542 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.935 6.260 -13.017 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.855 4.516 -12.674 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.999 5.670 -11.624 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.980 7.450 -13.949 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.934 6.925 -12.608 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.467 6.578 -14.290 1.00 0.00 H new ATOM 261 N ILE A 17 -5.042 4.739 -14.106 1.00 0.00 N ATOM 262 CA ILE A 17 -3.923 4.537 -15.010 1.00 0.00 C ATOM 263 C ILE A 17 -3.358 3.129 -14.810 1.00 0.00 C ATOM 264 O ILE A 17 -2.760 2.561 -15.722 1.00 0.00 O ATOM 265 CB ILE A 17 -2.884 5.646 -14.833 1.00 0.00 C ATOM 266 CG1 ILE A 17 -2.459 5.771 -13.368 1.00 0.00 C ATOM 267 CG2 ILE A 17 -3.397 6.973 -15.396 1.00 0.00 C ATOM 268 CD1 ILE A 17 -1.232 6.674 -13.228 1.00 0.00 C ATOM 0 H ILE A 17 -4.987 5.587 -13.542 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.255 4.604 -16.046 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.996 5.376 -15.404 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.282 6.177 -12.780 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.236 4.783 -12.965 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.639 7.744 -15.257 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.609 6.860 -16.459 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.309 7.262 -14.873 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.951 6.746 -12.177 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.403 6.253 -13.797 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.466 7.668 -13.610 1.00 0.00 H new ATOM 280 N GLN A 18 -3.569 2.606 -13.611 1.00 0.00 N ATOM 281 CA GLN A 18 -3.076 1.282 -13.274 1.00 0.00 C ATOM 282 C GLN A 18 -4.207 0.255 -13.365 1.00 0.00 C ATOM 283 O GLN A 18 -3.983 -0.887 -13.763 1.00 0.00 O ATOM 284 CB GLN A 18 -2.437 1.271 -11.884 1.00 0.00 C ATOM 285 CG GLN A 18 -1.131 2.068 -11.876 1.00 0.00 C ATOM 286 CD GLN A 18 -0.132 1.496 -12.884 1.00 0.00 C ATOM 287 OE1 GLN A 18 0.422 0.424 -12.708 1.00 0.00 O ATOM 288 NE2 GLN A 18 0.065 2.269 -13.948 1.00 0.00 N ATOM 0 H GLN A 18 -4.075 3.076 -12.861 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.305 1.010 -13.994 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.130 1.695 -11.157 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.242 0.243 -11.577 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.336 3.112 -12.115 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.696 2.049 -10.877 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.432 3.156 -14.033 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.713 1.975 -14.679 1.00 0.00 H new ATOM 297 N ALA A 19 -5.398 0.699 -12.989 1.00 0.00 N ATOM 298 CA ALA A 19 -6.565 -0.165 -13.028 1.00 0.00 C ATOM 299 C ALA A 19 -6.793 -0.643 -14.463 1.00 0.00 C ATOM 300 O ALA A 19 -6.891 -1.844 -14.713 1.00 0.00 O ATOM 301 CB ALA A 19 -7.774 0.584 -12.463 1.00 0.00 C ATOM 0 H ALA A 19 -5.579 1.646 -12.656 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.410 -1.048 -12.408 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.650 -0.064 -12.492 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.572 0.875 -11.432 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.962 1.475 -13.062 1.00 0.00 H new ATOM 307 N ILE A 20 -6.872 0.321 -15.369 1.00 0.00 N ATOM 308 CA ILE A 20 -7.130 0.016 -16.766 1.00 0.00 C ATOM 309 C ILE A 20 -5.915 -0.701 -17.359 1.00 0.00 C ATOM 310 O ILE A 20 -6.053 -1.498 -18.287 1.00 0.00 O ATOM 311 CB ILE A 20 -7.528 1.283 -17.526 1.00 0.00 C ATOM 312 CG1 ILE A 20 -6.312 1.924 -18.198 1.00 0.00 C ATOM 313 CG2 ILE A 20 -8.260 2.265 -16.609 1.00 0.00 C ATOM 314 CD1 ILE A 20 -5.373 2.542 -17.159 1.00 0.00 C ATOM 0 H ILE A 20 -6.762 1.314 -15.163 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.978 -0.663 -16.858 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.223 1.003 -18.318 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.775 1.173 -18.778 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.642 2.692 -18.898 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.532 3.157 -17.174 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.162 1.794 -16.218 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.608 2.544 -15.781 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.517 2.991 -17.663 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.906 3.309 -16.597 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.026 1.767 -16.476 1.00 0.00 H new ATOM 326 N HIS A 21 -4.754 -0.393 -16.800 1.00 0.00 N ATOM 327 CA HIS A 21 -3.512 -0.964 -17.292 1.00 0.00 C ATOM 328 C HIS A 21 -3.514 -2.476 -17.059 1.00 0.00 C ATOM 329 O HIS A 21 -3.231 -3.249 -17.973 1.00 0.00 O ATOM 330 CB HIS A 21 -2.306 -0.268 -16.658 1.00 0.00 C ATOM 331 CG HIS A 21 -0.985 -0.935 -16.957 1.00 0.00 C ATOM 332 ND1 HIS A 21 -0.118 -1.360 -15.965 1.00 0.00 N ATOM 333 CD2 HIS A 21 -0.392 -1.246 -18.145 1.00 0.00 C ATOM 334 CE1 HIS A 21 0.945 -1.901 -16.542 1.00 0.00 C ATOM 335 NE2 HIS A 21 0.773 -1.829 -17.893 1.00 0.00 N ATOM 0 H HIS A 21 -4.647 0.245 -16.011 1.00 0.00 H new ATOM 0 HA HIS A 21 -3.431 -0.797 -18.366 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.268 0.763 -17.009 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -2.447 -0.232 -15.578 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.801 -1.051 -19.125 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.798 -2.325 -16.032 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.432 -2.168 -18.594 1.00 0.00 H new ATOM 344 N ASP A 22 -3.836 -2.853 -15.831 1.00 0.00 N ATOM 345 CA ASP A 22 -3.859 -4.258 -15.460 1.00 0.00 C ATOM 346 C ASP A 22 -4.857 -4.999 -16.352 1.00 0.00 C ATOM 347 O ASP A 22 -4.603 -6.129 -16.768 1.00 0.00 O ATOM 348 CB ASP A 22 -4.299 -4.437 -14.006 1.00 0.00 C ATOM 349 CG ASP A 22 -3.366 -5.294 -13.149 1.00 0.00 C ATOM 350 OD1 ASP A 22 -3.322 -6.516 -13.405 1.00 0.00 O ATOM 351 OD2 ASP A 22 -2.717 -4.706 -12.256 1.00 0.00 O ATOM 0 H ASP A 22 -4.083 -2.210 -15.079 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.852 -4.656 -15.582 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.389 -3.453 -13.546 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.292 -4.886 -13.995 1.00 0.00 H new ATOM 356 N ALA A 23 -5.972 -4.334 -16.618 1.00 0.00 N ATOM 357 CA ALA A 23 -7.010 -4.916 -17.452 1.00 0.00 C ATOM 358 C ALA A 23 -6.477 -5.089 -18.876 1.00 0.00 C ATOM 359 O ALA A 23 -6.646 -6.146 -19.482 1.00 0.00 O ATOM 360 CB ALA A 23 -8.260 -4.036 -17.400 1.00 0.00 C ATOM 0 H ALA A 23 -6.179 -3.398 -16.271 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.291 -5.903 -17.083 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.039 -4.473 -18.026 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.616 -3.969 -16.372 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.018 -3.038 -17.766 1.00 0.00 H new