USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 199 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 2.537 17.667 6.185 1.00 0.00 N ATOM 26 CA LYS A 2 3.001 16.352 6.696 1.00 0.00 C ATOM 27 C LYS A 2 2.009 15.213 6.423 1.00 0.00 C ATOM 28 O LYS A 2 2.393 14.188 5.865 1.00 0.00 O ATOM 29 CB LYS A 2 3.335 16.474 8.198 1.00 0.00 C ATOM 30 CG LYS A 2 4.527 17.418 8.464 1.00 0.00 C ATOM 31 CD LYS A 2 5.848 16.680 8.732 1.00 0.00 C ATOM 32 CE LYS A 2 7.031 17.622 8.459 1.00 0.00 C ATOM 33 NZ LYS A 2 8.257 17.215 9.192 1.00 0.00 N ATOM 0 HA LYS A 2 3.903 16.082 6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.459 16.841 8.733 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.562 15.486 8.598 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.656 18.077 7.606 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.294 18.051 9.320 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.878 16.332 9.764 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.919 15.798 8.096 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.239 17.640 7.389 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.758 18.637 8.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.027 17.880 8.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.069 17.223 10.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.535 16.257 8.899 1.00 0.00 H new ATOM 47 N LYS A 3 0.722 15.406 6.744 1.00 0.00 N ATOM 48 CA LYS A 3 -0.356 14.427 6.478 1.00 0.00 C ATOM 49 C LYS A 3 -0.471 14.053 4.992 1.00 0.00 C ATOM 50 O LYS A 3 -0.527 12.871 4.655 1.00 0.00 O ATOM 51 CB LYS A 3 -1.701 14.928 7.038 1.00 0.00 C ATOM 52 CG LYS A 3 -1.669 15.138 8.566 1.00 0.00 C ATOM 53 CD LYS A 3 -2.991 14.716 9.226 1.00 0.00 C ATOM 54 CE LYS A 3 -2.957 14.882 10.754 1.00 0.00 C ATOM 55 NZ LYS A 3 -3.335 16.254 11.186 1.00 0.00 N ATOM 0 H LYS A 3 0.390 16.255 7.202 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.085 13.510 7.001 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.965 15.867 6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.483 14.210 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.848 14.563 8.995 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.472 16.187 8.785 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.806 15.312 8.816 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.202 13.675 8.980 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.636 14.161 11.210 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.956 14.652 11.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.297 16.314 12.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.673 16.942 10.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.300 16.466 10.862 1.00 0.00 H new ATOM 69 N LEU A 4 -0.447 15.050 4.101 1.00 0.00 N ATOM 70 CA LEU A 4 -0.440 14.864 2.643 1.00 0.00 C ATOM 71 C LEU A 4 0.783 14.067 2.168 1.00 0.00 C ATOM 72 O LEU A 4 0.634 13.162 1.348 1.00 0.00 O ATOM 73 CB LEU A 4 -0.521 16.232 1.924 1.00 0.00 C ATOM 74 CG LEU A 4 -1.933 16.707 1.527 1.00 0.00 C ATOM 75 CD1 LEU A 4 -2.526 15.853 0.404 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.912 16.737 2.703 1.00 0.00 C ATOM 0 H LEU A 4 -0.432 16.032 4.378 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.322 14.278 2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.075 16.987 2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.090 16.183 1.023 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.799 17.730 1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.521 16.221 0.154 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.885 15.913 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.594 14.816 0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.887 17.080 2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.008 15.735 3.122 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.540 17.417 3.469 1.00 0.00 H new ATOM 88 N PHE A 5 1.978 14.349 2.699 1.00 0.00 N ATOM 89 CA PHE A 5 3.181 13.574 2.388 1.00 0.00 C ATOM 90 C PHE A 5 3.007 12.093 2.743 1.00 0.00 C ATOM 91 O PHE A 5 3.228 11.228 1.893 1.00 0.00 O ATOM 92 CB PHE A 5 4.405 14.184 3.081 1.00 0.00 C ATOM 93 CG PHE A 5 5.705 13.515 2.680 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.330 13.870 1.470 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.277 12.518 3.496 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.530 13.246 1.085 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.480 11.896 3.113 1.00 0.00 C ATOM 98 CZ PHE A 5 8.107 12.262 1.908 1.00 0.00 C ATOM 0 H PHE A 5 2.137 15.116 3.352 1.00 0.00 H new ATOM 0 HA PHE A 5 3.345 13.621 1.311 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.460 15.246 2.842 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.281 14.107 4.161 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.887 14.623 0.836 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.791 12.231 4.417 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.009 13.522 0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.921 11.138 3.744 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.032 11.787 1.615 1.00 0.00 H new ATOM 108 N ILE A 6 2.546 11.797 3.969 1.00 0.00 N ATOM 109 CA ILE A 6 2.254 10.431 4.447 1.00 0.00 C ATOM 110 C ILE A 6 1.244 9.715 3.530 1.00 0.00 C ATOM 111 O ILE A 6 1.440 8.540 3.227 1.00 0.00 O ATOM 112 CB ILE A 6 1.798 10.423 5.926 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.900 10.993 6.855 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.452 8.991 6.388 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.397 11.335 8.265 1.00 0.00 C ATOM 0 H ILE A 6 2.361 12.513 4.671 1.00 0.00 H new ATOM 0 HA ILE A 6 3.186 9.867 4.402 1.00 0.00 H new ATOM 0 HB ILE A 6 0.911 11.053 5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.709 10.267 6.933 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.319 11.890 6.400 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.134 9.012 7.430 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.646 8.594 5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.331 8.354 6.289 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.221 11.728 8.860 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.608 12.084 8.198 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.004 10.436 8.739 1.00 0.00 H new ATOM 127 N MET A 7 0.206 10.399 3.032 1.00 0.00 N ATOM 128 CA MET A 7 -0.747 9.818 2.072 1.00 0.00 C ATOM 129 C MET A 7 -0.070 9.341 0.770 1.00 0.00 C ATOM 130 O MET A 7 -0.387 8.252 0.285 1.00 0.00 O ATOM 131 CB MET A 7 -1.882 10.805 1.749 1.00 0.00 C ATOM 132 CG MET A 7 -2.878 10.978 2.903 1.00 0.00 C ATOM 133 SD MET A 7 -3.844 9.479 3.263 1.00 0.00 S ATOM 134 CE MET A 7 -3.339 9.150 4.974 1.00 0.00 C ATOM 0 H MET A 7 0.002 11.367 3.281 1.00 0.00 H new ATOM 0 HA MET A 7 -1.168 8.938 2.558 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.452 11.775 1.500 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.417 10.457 0.865 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.334 11.274 3.800 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.562 11.792 2.662 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.848 8.258 5.338 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.261 8.994 5.011 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.604 10.001 5.602 1.00 0.00 H new ATOM 144 N ILE A 8 0.873 10.117 0.216 1.00 0.00 N ATOM 145 CA ILE A 8 1.595 9.760 -1.017 1.00 0.00 C ATOM 146 C ILE A 8 2.543 8.571 -0.777 1.00 0.00 C ATOM 147 O ILE A 8 2.456 7.558 -1.476 1.00 0.00 O ATOM 148 CB ILE A 8 2.365 10.981 -1.588 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.414 12.170 -1.876 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.103 10.599 -2.888 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.139 13.492 -2.157 1.00 0.00 C ATOM 0 H ILE A 8 1.158 11.013 0.611 1.00 0.00 H new ATOM 0 HA ILE A 8 0.857 9.455 -1.759 1.00 0.00 H new ATOM 0 HB ILE A 8 3.088 11.286 -0.832 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.787 11.922 -2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.749 12.306 -1.023 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.637 11.468 -3.272 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.814 9.799 -2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.381 10.259 -3.630 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.406 14.275 -2.349 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.745 13.766 -1.293 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.783 13.376 -3.029 1.00 0.00 H new ATOM 163 N VAL A 9 3.427 8.660 0.227 1.00 0.00 N ATOM 164 CA VAL A 9 4.433 7.611 0.514 1.00 0.00 C ATOM 165 C VAL A 9 3.812 6.325 1.075 1.00 0.00 C ATOM 166 O VAL A 9 4.243 5.223 0.728 1.00 0.00 O ATOM 167 CB VAL A 9 5.565 8.113 1.437 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.291 9.304 0.803 1.00 0.00 C ATOM 169 CG2 VAL A 9 5.113 8.490 2.846 1.00 0.00 C ATOM 0 H VAL A 9 3.470 9.455 0.864 1.00 0.00 H new ATOM 0 HA VAL A 9 4.874 7.366 -0.452 1.00 0.00 H new ATOM 0 HB VAL A 9 6.239 7.264 1.545 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.085 9.643 1.469 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.722 9.001 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.583 10.117 0.640 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.972 8.831 3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.373 9.288 2.789 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.671 7.620 3.331 1.00 0.00 H new ATOM 179 N GLY A 10 2.758 6.453 1.884 1.00 0.00 N ATOM 180 CA GLY A 10 1.980 5.348 2.452 1.00 0.00 C ATOM 181 C GLY A 10 1.301 4.495 1.380 1.00 0.00 C ATOM 182 O GLY A 10 1.175 3.285 1.557 1.00 0.00 O ATOM 0 H GLY A 10 2.408 7.366 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.636 4.717 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.223 5.750 3.125 1.00 0.00 H new ATOM 186 N GLY A 11 0.898 5.104 0.258 1.00 0.00 N ATOM 187 CA GLY A 11 0.316 4.405 -0.888 1.00 0.00 C ATOM 188 C GLY A 11 1.320 3.407 -1.484 1.00 0.00 C ATOM 189 O GLY A 11 1.008 2.227 -1.622 1.00 0.00 O ATOM 0 H GLY A 11 0.969 6.112 0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.587 3.879 -0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.019 5.127 -1.648 1.00 0.00 H new ATOM 193 N LEU A 12 2.542 3.868 -1.774 1.00 0.00 N ATOM 194 CA LEU A 12 3.668 3.069 -2.277 1.00 0.00 C ATOM 195 C LEU A 12 4.027 1.874 -1.377 1.00 0.00 C ATOM 196 O LEU A 12 4.072 0.736 -1.848 1.00 0.00 O ATOM 197 CB LEU A 12 4.879 4.007 -2.495 1.00 0.00 C ATOM 198 CG LEU A 12 5.517 3.933 -3.891 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.129 2.561 -4.177 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.507 4.300 -4.981 1.00 0.00 C ATOM 0 H LEU A 12 2.785 4.852 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 12 3.367 2.620 -3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.562 5.033 -2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.640 3.771 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 12 6.326 4.663 -3.902 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.567 2.559 -5.175 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.903 2.347 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.353 1.797 -4.120 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.987 4.239 -5.958 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.666 3.607 -4.946 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.147 5.316 -4.817 1.00 0.00 H new ATOM 278 N ILE A 17 2.099 -4.653 0.456 1.00 0.00 N ATOM 279 CA ILE A 17 1.235 -5.448 1.341 1.00 0.00 C ATOM 280 C ILE A 17 -0.047 -5.857 0.600 1.00 0.00 C ATOM 281 O ILE A 17 -0.391 -7.037 0.546 1.00 0.00 O ATOM 282 CB ILE A 17 0.919 -4.673 2.645 1.00 0.00 C ATOM 283 CG1 ILE A 17 2.219 -4.221 3.356 1.00 0.00 C ATOM 284 CG2 ILE A 17 0.072 -5.557 3.584 1.00 0.00 C ATOM 285 CD1 ILE A 17 1.985 -3.295 4.555 1.00 0.00 C ATOM 0 HA ILE A 17 1.764 -6.357 1.626 1.00 0.00 H new ATOM 0 HB ILE A 17 0.353 -3.778 2.386 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.762 -5.104 3.693 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.857 -3.710 2.635 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.148 -5.008 4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.861 -5.825 3.088 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.626 -6.463 3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.943 -3.024 4.998 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.470 -2.393 4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.375 -3.809 5.298 1.00 0.00 H new ATOM 297 N VAL A 18 -0.742 -4.891 -0.008 1.00 0.00 N ATOM 298 CA VAL A 18 -1.994 -5.098 -0.761 1.00 0.00 C ATOM 299 C VAL A 18 -1.810 -6.110 -1.898 1.00 0.00 C ATOM 300 O VAL A 18 -2.648 -6.993 -2.073 1.00 0.00 O ATOM 301 CB VAL A 18 -2.534 -3.751 -1.293 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.794 -3.916 -2.156 1.00 0.00 C ATOM 303 CG2 VAL A 18 -2.883 -2.772 -0.154 1.00 0.00 C ATOM 0 H VAL A 18 -0.446 -3.915 0.007 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.731 -5.517 -0.076 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.722 -3.350 -1.900 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.129 -2.938 -2.502 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.566 -4.547 -3.015 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.582 -4.381 -1.564 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.258 -1.840 -0.577 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.648 -3.214 0.484 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.990 -2.568 0.437 1.00 0.00 H new ATOM 313 N PHE A 19 -0.696 -6.040 -2.633 1.00 0.00 N ATOM 314 CA PHE A 19 -0.325 -6.994 -3.680 1.00 0.00 C ATOM 315 C PHE A 19 -0.167 -8.425 -3.138 1.00 0.00 C ATOM 316 O PHE A 19 -0.709 -9.365 -3.721 1.00 0.00 O ATOM 317 CB PHE A 19 0.961 -6.515 -4.368 1.00 0.00 C ATOM 318 CG PHE A 19 1.460 -7.453 -5.449 1.00 0.00 C ATOM 319 CD1 PHE A 19 0.769 -7.544 -6.672 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.592 -8.262 -5.223 1.00 0.00 C ATOM 321 CE1 PHE A 19 1.207 -8.439 -7.666 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.030 -9.155 -6.218 1.00 0.00 C ATOM 323 CZ PHE A 19 2.336 -9.244 -7.439 1.00 0.00 C ATOM 0 H PHE A 19 -0.008 -5.296 -2.512 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.134 -7.033 -4.409 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.784 -5.532 -4.805 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.741 -6.394 -3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.099 -6.926 -6.848 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.124 -8.196 -4.285 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.675 -8.507 -8.603 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.899 -9.772 -6.045 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.671 -9.931 -8.202 1.00 0.00 H new ATOM 333 N ALA A 20 0.513 -8.592 -1.998 1.00 0.00 N ATOM 334 CA ALA A 20 0.656 -9.884 -1.327 1.00 0.00 C ATOM 335 C ALA A 20 -0.709 -10.494 -0.948 1.00 0.00 C ATOM 336 O ALA A 20 -0.967 -11.673 -1.214 1.00 0.00 O ATOM 337 CB ALA A 20 1.564 -9.709 -0.103 1.00 0.00 C ATOM 0 H ALA A 20 0.982 -7.827 -1.513 1.00 0.00 H new ATOM 0 HA ALA A 20 1.116 -10.593 -2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.678 -10.666 0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.542 -9.350 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.118 -8.986 0.580 1.00 0.00 H new ATOM 343 N VAL A 21 -1.605 -9.682 -0.372 1.00 0.00 N ATOM 344 CA VAL A 21 -2.987 -10.069 -0.018 1.00 0.00 C ATOM 345 C VAL A 21 -3.809 -10.420 -1.269 1.00 0.00 C ATOM 346 O VAL A 21 -4.524 -11.420 -1.277 1.00 0.00 O ATOM 347 CB VAL A 21 -3.670 -8.978 0.834 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.127 -9.328 1.169 1.00 0.00 C ATOM 349 CG2 VAL A 21 -2.942 -8.790 2.173 1.00 0.00 C ATOM 0 H VAL A 21 -1.389 -8.714 -0.132 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.936 -10.971 0.592 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.634 -8.070 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.564 -8.530 1.769 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.696 -9.441 0.246 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.157 -10.262 1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.443 -8.016 2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.956 -9.727 2.729 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.910 -8.493 1.987 1.00 0.00 H new ATOM 359 N LEU A 22 -3.698 -9.647 -2.353 1.00 0.00 N ATOM 360 CA LEU A 22 -4.354 -9.931 -3.635 1.00 0.00 C ATOM 361 C LEU A 22 -3.900 -11.286 -4.224 1.00 0.00 C ATOM 362 O LEU A 22 -4.744 -12.070 -4.674 1.00 0.00 O ATOM 363 CB LEU A 22 -4.080 -8.782 -4.622 1.00 0.00 C ATOM 364 CG LEU A 22 -5.116 -7.646 -4.544 1.00 0.00 C ATOM 365 CD1 LEU A 22 -4.622 -6.449 -5.358 1.00 0.00 C ATOM 366 CD2 LEU A 22 -6.473 -8.097 -5.099 1.00 0.00 C ATOM 0 H LEU A 22 -3.141 -8.792 -2.366 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.427 -10.005 -3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.089 -8.373 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.065 -9.181 -5.636 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.239 -7.370 -3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.355 -5.644 -5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.671 -6.102 -4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.487 -6.747 -6.398 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.185 -7.275 -5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.359 -8.394 -6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.840 -8.944 -4.519 1.00 0.00 H new ATOM 378 N SER A 23 -2.605 -11.585 -4.190 1.00 0.00 N ATOM 379 CA SER A 23 -2.063 -12.874 -4.636 1.00 0.00 C ATOM 380 C SER A 23 -2.555 -14.051 -3.781 1.00 0.00 C ATOM 381 O SER A 23 -3.077 -15.018 -4.332 1.00 0.00 O ATOM 382 CB SER A 23 -0.531 -12.843 -4.658 1.00 0.00 C ATOM 383 OG SER A 23 -0.079 -12.163 -5.821 1.00 0.00 O ATOM 0 H SER A 23 -1.893 -10.938 -3.851 1.00 0.00 H new ATOM 0 HA SER A 23 -2.434 -13.032 -5.649 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.156 -12.344 -3.765 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.138 -13.859 -4.644 1.00 0.00 H new ATOM 0 HG SER A 23 0.901 -12.145 -5.829 1.00 0.00 H new ATOM 389 N ILE A 24 -2.449 -13.975 -2.444 1.00 0.00 N ATOM 390 CA ILE A 24 -2.907 -15.065 -1.558 1.00 0.00 C ATOM 391 C ILE A 24 -4.430 -15.283 -1.626 1.00 0.00 C ATOM 392 O ILE A 24 -4.882 -16.419 -1.502 1.00 0.00 O ATOM 393 CB ILE A 24 -2.380 -14.886 -0.115 1.00 0.00 C ATOM 394 CG1 ILE A 24 -2.354 -16.233 0.638 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.204 -13.857 0.657 1.00 0.00 C ATOM 396 CD1 ILE A 24 -1.485 -16.206 1.904 1.00 0.00 C ATOM 0 H ILE A 24 -2.052 -13.175 -1.952 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.468 -15.989 -1.933 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.358 -14.513 -0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.373 -16.508 0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.983 -17.009 -0.032 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.806 -13.756 1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.152 -12.894 0.149 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.242 -14.186 0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.511 -17.184 2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.457 -15.961 1.635 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.869 -15.453 2.593 1.00 0.00 H new ATOM 408 N LYS A 25 -5.230 -14.233 -1.881 1.00 0.00 N ATOM 409 CA LYS A 25 -6.689 -14.321 -2.077 1.00 0.00 C ATOM 410 C LYS A 25 -7.046 -15.201 -3.283 1.00 0.00 C ATOM 411 O LYS A 25 -7.958 -16.027 -3.187 1.00 0.00 O ATOM 412 CB LYS A 25 -7.285 -12.911 -2.260 1.00 0.00 C ATOM 413 CG LYS A 25 -7.643 -12.198 -0.947 1.00 0.00 C ATOM 414 CD LYS A 25 -8.956 -12.724 -0.343 1.00 0.00 C ATOM 415 CE LYS A 25 -9.393 -11.909 0.885 1.00 0.00 C ATOM 416 NZ LYS A 25 -10.095 -10.651 0.510 1.00 0.00 N ATOM 0 H LYS A 25 -4.874 -13.280 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.116 -14.784 -1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.572 -12.297 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.182 -12.986 -2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.834 -12.334 -0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.731 -11.127 -1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.741 -12.691 -1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.831 -13.769 -0.059 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.050 -12.517 1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.518 -11.668 1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.370 -10.137 1.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.461 -10.056 -0.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.946 -10.880 -0.043 1.00 0.00 H new ATOM 430 N LYS A 26 -6.323 -15.046 -4.402 1.00 0.00 N ATOM 431 CA LYS A 26 -6.503 -15.843 -5.632 1.00 0.00 C ATOM 432 C LYS A 26 -5.971 -17.288 -5.525 1.00 0.00 C ATOM 433 O LYS A 26 -6.387 -18.137 -6.317 1.00 0.00 O ATOM 434 CB LYS A 26 -5.854 -15.106 -6.821 1.00 0.00 C ATOM 435 CG LYS A 26 -6.485 -15.512 -8.172 1.00 0.00 C ATOM 436 CD LYS A 26 -5.459 -15.844 -9.264 1.00 0.00 C ATOM 437 CE LYS A 26 -4.756 -14.587 -9.791 1.00 0.00 C ATOM 438 NZ LYS A 26 -3.781 -14.924 -10.862 1.00 0.00 N ATOM 0 H LYS A 26 -5.581 -14.350 -4.482 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.577 -15.942 -5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.959 -14.030 -6.681 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.786 -15.322 -6.841 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.128 -16.378 -8.016 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.123 -14.701 -8.522 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.716 -16.535 -8.866 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.958 -16.353 -10.088 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.497 -13.888 -10.178 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.241 -14.085 -8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.321 -14.054 -11.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.061 -15.572 -10.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.278 -15.381 -11.653 1.00 0.00 H new