USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=2 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 177:sc= 0 (180deg=-0.00978) 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 3.116 16.787 7.727 1.00 0.00 N ATOM 26 CA LYS A 2 3.303 15.312 7.644 1.00 0.00 C ATOM 27 C LYS A 2 2.147 14.535 6.996 1.00 0.00 C ATOM 28 O LYS A 2 2.389 13.533 6.324 1.00 0.00 O ATOM 29 CB LYS A 2 3.691 14.734 9.017 1.00 0.00 C ATOM 30 CG LYS A 2 2.567 14.736 10.072 1.00 0.00 C ATOM 31 CD LYS A 2 3.048 14.131 11.400 1.00 0.00 C ATOM 32 CE LYS A 2 3.292 12.616 11.289 1.00 0.00 C ATOM 33 NZ LYS A 2 2.159 11.820 11.835 1.00 0.00 N ATOM 0 HA LYS A 2 4.130 15.168 6.949 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.035 13.709 8.878 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.535 15.303 9.407 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.223 15.757 10.238 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.714 14.169 9.699 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.969 14.625 11.711 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.306 14.323 12.175 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.449 12.351 10.243 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.206 12.357 11.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.369 10.806 11.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.025 12.052 12.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.291 12.046 11.309 1.00 0.00 H new ATOM 47 N LYS A 3 0.908 15.026 7.128 1.00 0.00 N ATOM 48 CA LYS A 3 -0.305 14.478 6.491 1.00 0.00 C ATOM 49 C LYS A 3 -0.130 14.325 4.973 1.00 0.00 C ATOM 50 O LYS A 3 -0.464 13.282 4.412 1.00 0.00 O ATOM 51 CB LYS A 3 -1.498 15.397 6.824 1.00 0.00 C ATOM 52 CG LYS A 3 -2.868 14.774 6.490 1.00 0.00 C ATOM 53 CD LYS A 3 -3.565 14.221 7.741 1.00 0.00 C ATOM 54 CE LYS A 3 -4.885 13.542 7.357 1.00 0.00 C ATOM 55 NZ LYS A 3 -5.613 13.045 8.554 1.00 0.00 N ATOM 0 H LYS A 3 0.711 15.846 7.702 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.492 13.479 6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.470 15.645 7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.390 16.332 6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.504 15.525 6.022 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.735 13.972 5.764 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.913 13.506 8.243 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.756 15.029 8.447 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.514 14.248 6.815 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.684 12.711 6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.501 12.592 8.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.022 12.353 9.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.826 13.842 9.187 1.00 0.00 H new ATOM 69 N LEU A 4 0.435 15.349 4.320 1.00 0.00 N ATOM 70 CA LEU A 4 0.686 15.384 2.875 1.00 0.00 C ATOM 71 C LEU A 4 1.712 14.321 2.458 1.00 0.00 C ATOM 72 O LEU A 4 1.487 13.589 1.496 1.00 0.00 O ATOM 73 CB LEU A 4 1.162 16.785 2.436 1.00 0.00 C ATOM 74 CG LEU A 4 0.317 17.982 2.917 1.00 0.00 C ATOM 75 CD1 LEU A 4 0.836 19.262 2.263 1.00 0.00 C ATOM 76 CD2 LEU A 4 -1.170 17.845 2.585 1.00 0.00 C ATOM 0 H LEU A 4 0.738 16.199 4.796 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.256 15.160 2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.183 16.925 2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.196 16.808 1.347 1.00 0.00 H new ATOM 0 HG LEU A 4 0.413 18.014 4.002 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.241 20.110 2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.878 19.416 2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.759 19.174 1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.707 18.720 2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.296 17.767 1.505 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.568 16.950 3.062 1.00 0.00 H new ATOM 88 N PHE A 5 2.813 14.199 3.208 1.00 0.00 N ATOM 89 CA PHE A 5 3.834 13.173 2.982 1.00 0.00 C ATOM 90 C PHE A 5 3.232 11.763 3.058 1.00 0.00 C ATOM 91 O PHE A 5 3.356 10.999 2.102 1.00 0.00 O ATOM 92 CB PHE A 5 4.994 13.355 3.971 1.00 0.00 C ATOM 93 CG PHE A 5 6.164 12.422 3.717 1.00 0.00 C ATOM 94 CD1 PHE A 5 7.063 12.695 2.669 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.356 11.281 4.521 1.00 0.00 C ATOM 96 CE1 PHE A 5 8.157 11.843 2.434 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.454 10.432 4.290 1.00 0.00 C ATOM 98 CZ PHE A 5 8.357 10.715 3.250 1.00 0.00 C ATOM 0 H PHE A 5 3.021 14.815 3.994 1.00 0.00 H new ATOM 0 HA PHE A 5 4.231 13.292 1.974 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.345 14.386 3.920 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.625 13.193 4.984 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.912 13.562 2.043 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.659 11.058 5.316 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.843 12.055 1.627 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.603 9.562 4.912 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.203 10.067 3.078 1.00 0.00 H new ATOM 108 N ILE A 6 2.521 11.446 4.150 1.00 0.00 N ATOM 109 CA ILE A 6 1.818 10.164 4.360 1.00 0.00 C ATOM 110 C ILE A 6 0.839 9.872 3.208 1.00 0.00 C ATOM 111 O ILE A 6 0.803 8.746 2.714 1.00 0.00 O ATOM 112 CB ILE A 6 1.126 10.131 5.743 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.170 10.227 6.883 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.308 8.835 5.920 1.00 0.00 C ATOM 115 CD1 ILE A 6 1.563 10.597 8.243 1.00 0.00 C ATOM 0 H ILE A 6 2.414 12.089 4.935 1.00 0.00 H new ATOM 0 HA ILE A 6 2.558 9.364 4.355 1.00 0.00 H new ATOM 0 HB ILE A 6 0.456 10.989 5.792 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.686 9.271 6.973 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.921 10.971 6.615 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.168 8.836 6.900 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.456 8.779 5.145 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.970 7.973 5.840 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.353 10.646 8.993 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.071 11.567 8.170 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.833 9.841 8.533 1.00 0.00 H new ATOM 127 N MET A 7 0.081 10.868 2.735 1.00 0.00 N ATOM 128 CA MET A 7 -0.818 10.746 1.575 1.00 0.00 C ATOM 129 C MET A 7 -0.081 10.275 0.305 1.00 0.00 C ATOM 130 O MET A 7 -0.557 9.366 -0.379 1.00 0.00 O ATOM 131 CB MET A 7 -1.532 12.090 1.320 1.00 0.00 C ATOM 132 CG MET A 7 -2.999 12.096 1.765 1.00 0.00 C ATOM 133 SD MET A 7 -4.161 11.424 0.538 1.00 0.00 S ATOM 134 CE MET A 7 -4.596 9.830 1.285 1.00 0.00 C ATOM 0 H MET A 7 0.073 11.798 3.153 1.00 0.00 H new ATOM 0 HA MET A 7 -1.557 9.980 1.812 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.998 12.882 1.845 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.482 12.323 0.256 1.00 0.00 H new ATOM 0 HG2 MET A 7 -3.089 11.520 2.686 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.290 13.120 2.000 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.343 9.331 0.668 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.706 9.205 1.353 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.001 9.995 2.283 1.00 0.00 H new ATOM 144 N ILE A 8 1.079 10.866 -0.009 1.00 0.00 N ATOM 145 CA ILE A 8 1.889 10.527 -1.195 1.00 0.00 C ATOM 146 C ILE A 8 2.529 9.137 -1.049 1.00 0.00 C ATOM 147 O ILE A 8 2.343 8.274 -1.912 1.00 0.00 O ATOM 148 CB ILE A 8 2.963 11.613 -1.452 1.00 0.00 C ATOM 149 CG1 ILE A 8 2.310 12.991 -1.708 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.853 11.249 -2.657 1.00 0.00 C ATOM 151 CD1 ILE A 8 3.293 14.170 -1.634 1.00 0.00 C ATOM 0 H ILE A 8 1.491 11.605 0.560 1.00 0.00 H new ATOM 0 HA ILE A 8 1.227 10.496 -2.060 1.00 0.00 H new ATOM 0 HB ILE A 8 3.581 11.666 -0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.841 12.983 -2.692 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.516 13.147 -0.978 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.596 12.032 -2.810 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.358 10.302 -2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.235 11.155 -3.550 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.759 15.101 -1.825 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.744 14.206 -0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.074 14.040 -2.383 1.00 0.00 H new ATOM 163 N VAL A 9 3.259 8.893 0.046 1.00 0.00 N ATOM 164 CA VAL A 9 3.979 7.618 0.272 1.00 0.00 C ATOM 165 C VAL A 9 3.039 6.435 0.521 1.00 0.00 C ATOM 166 O VAL A 9 3.372 5.300 0.178 1.00 0.00 O ATOM 167 CB VAL A 9 5.028 7.710 1.400 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.039 8.830 1.122 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.433 7.876 2.796 1.00 0.00 C ATOM 0 H VAL A 9 3.372 9.567 0.803 1.00 0.00 H new ATOM 0 HA VAL A 9 4.509 7.432 -0.662 1.00 0.00 H new ATOM 0 HB VAL A 9 5.536 6.746 1.397 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.767 8.873 1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.554 8.630 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.516 9.784 1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.237 7.932 3.530 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.843 8.791 2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.794 7.023 3.023 1.00 0.00 H new ATOM 179 N GLY A 10 1.839 6.692 1.052 1.00 0.00 N ATOM 180 CA GLY A 10 0.798 5.700 1.335 1.00 0.00 C ATOM 181 C GLY A 10 0.302 4.953 0.094 1.00 0.00 C ATOM 182 O GLY A 10 -0.150 3.815 0.216 1.00 0.00 O ATOM 0 H GLY A 10 1.555 7.638 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.184 4.976 2.053 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.047 6.199 1.809 1.00 0.00 H new ATOM 186 N GLY A 11 0.410 5.549 -1.099 1.00 0.00 N ATOM 187 CA GLY A 11 0.067 4.894 -2.365 1.00 0.00 C ATOM 188 C GLY A 11 1.072 3.777 -2.685 1.00 0.00 C ATOM 189 O GLY A 11 0.695 2.617 -2.865 1.00 0.00 O ATOM 0 H GLY A 11 0.741 6.507 -1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.939 4.479 -2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.062 5.628 -3.171 1.00 0.00 H new ATOM 193 N LEU A 12 2.365 4.124 -2.694 1.00 0.00 N ATOM 194 CA LEU A 12 3.493 3.210 -2.894 1.00 0.00 C ATOM 195 C LEU A 12 3.565 2.093 -1.839 1.00 0.00 C ATOM 196 O LEU A 12 3.587 0.910 -2.179 1.00 0.00 O ATOM 197 CB LEU A 12 4.800 4.040 -2.934 1.00 0.00 C ATOM 198 CG LEU A 12 5.641 3.848 -4.205 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.081 2.394 -4.377 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.886 4.330 -5.445 1.00 0.00 C ATOM 0 H LEU A 12 2.665 5.089 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 12 3.349 2.694 -3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.547 5.096 -2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.408 3.777 -2.069 1.00 0.00 H new ATOM 0 HG LEU A 12 6.538 4.457 -4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.673 2.298 -5.287 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.682 2.092 -3.519 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.202 1.754 -4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.506 4.182 -6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.961 3.763 -5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.652 5.389 -5.340 1.00 0.00 H new ATOM 278 N ILE A 17 1.091 -3.993 0.534 1.00 0.00 N ATOM 279 CA ILE A 17 -0.011 -4.612 1.288 1.00 0.00 C ATOM 280 C ILE A 17 -1.011 -5.258 0.317 1.00 0.00 C ATOM 281 O ILE A 17 -1.372 -6.424 0.489 1.00 0.00 O ATOM 282 CB ILE A 17 -0.690 -3.590 2.235 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.327 -3.010 3.249 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.860 -4.252 2.989 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.164 -1.736 3.949 1.00 0.00 C ATOM 0 HA ILE A 17 0.395 -5.399 1.924 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.074 -2.772 1.625 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.548 -3.766 4.002 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.261 -2.793 2.731 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.327 -3.522 3.650 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.596 -4.615 2.272 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.486 -5.088 3.579 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.599 -1.386 4.645 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.358 -0.964 3.205 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.082 -1.952 4.496 1.00 0.00 H new ATOM 297 N VAL A 18 -1.424 -4.540 -0.736 1.00 0.00 N ATOM 298 CA VAL A 18 -2.341 -5.072 -1.764 1.00 0.00 C ATOM 299 C VAL A 18 -1.762 -6.309 -2.468 1.00 0.00 C ATOM 300 O VAL A 18 -2.485 -7.278 -2.686 1.00 0.00 O ATOM 301 CB VAL A 18 -2.764 -3.999 -2.795 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.867 -4.530 -3.723 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.311 -2.729 -2.125 1.00 0.00 C ATOM 0 H VAL A 18 -1.135 -3.576 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.241 -5.381 -1.232 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.861 -3.759 -3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.145 -3.755 -4.438 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.501 -5.405 -4.260 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.739 -4.807 -3.130 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.594 -2.007 -2.891 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.185 -2.982 -1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.543 -2.296 -1.484 1.00 0.00 H new ATOM 313 N PHE A 19 -0.459 -6.326 -2.772 1.00 0.00 N ATOM 314 CA PHE A 19 0.227 -7.458 -3.413 1.00 0.00 C ATOM 315 C PHE A 19 0.131 -8.747 -2.580 1.00 0.00 C ATOM 316 O PHE A 19 -0.140 -9.818 -3.123 1.00 0.00 O ATOM 317 CB PHE A 19 1.701 -7.101 -3.698 1.00 0.00 C ATOM 318 CG PHE A 19 2.175 -7.433 -5.104 1.00 0.00 C ATOM 319 CD1 PHE A 19 2.043 -8.737 -5.622 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.757 -6.429 -5.901 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.474 -9.027 -6.930 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.194 -6.719 -7.206 1.00 0.00 C ATOM 323 CZ PHE A 19 3.050 -8.018 -7.722 1.00 0.00 C ATOM 0 H PHE A 19 0.161 -5.540 -2.577 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.281 -7.652 -4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.842 -6.034 -3.524 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.333 -7.627 -2.983 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.610 -9.517 -5.013 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.869 -5.429 -5.508 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.362 -10.026 -7.326 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.640 -5.944 -7.811 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.381 -8.241 -8.725 1.00 0.00 H new ATOM 333 N ALA A 20 0.301 -8.645 -1.258 1.00 0.00 N ATOM 334 CA ALA A 20 0.135 -9.763 -0.329 1.00 0.00 C ATOM 335 C ALA A 20 -1.286 -10.358 -0.395 1.00 0.00 C ATOM 336 O ALA A 20 -1.450 -11.574 -0.517 1.00 0.00 O ATOM 337 CB ALA A 20 0.499 -9.284 1.081 1.00 0.00 C ATOM 0 H ALA A 20 0.561 -7.772 -0.799 1.00 0.00 H new ATOM 0 HA ALA A 20 0.805 -10.574 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.380 -10.106 1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.534 -8.942 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.158 -8.463 1.367 1.00 0.00 H new ATOM 343 N VAL A 21 -2.315 -9.500 -0.372 1.00 0.00 N ATOM 344 CA VAL A 21 -3.731 -9.898 -0.499 1.00 0.00 C ATOM 345 C VAL A 21 -4.034 -10.508 -1.878 1.00 0.00 C ATOM 346 O VAL A 21 -4.715 -11.528 -1.962 1.00 0.00 O ATOM 347 CB VAL A 21 -4.680 -8.720 -0.194 1.00 0.00 C ATOM 348 CG1 VAL A 21 -6.156 -9.131 -0.293 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.458 -8.185 1.229 1.00 0.00 C ATOM 0 H VAL A 21 -2.189 -8.494 -0.263 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.910 -10.672 0.247 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.454 -7.956 -0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.789 -8.272 -0.071 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.368 -9.486 -1.301 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.361 -9.927 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.140 -7.356 1.416 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.647 -8.980 1.950 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.429 -7.839 1.331 1.00 0.00 H new ATOM 359 N LEU A 22 -3.507 -9.941 -2.966 1.00 0.00 N ATOM 360 CA LEU A 22 -3.640 -10.493 -4.321 1.00 0.00 C ATOM 361 C LEU A 22 -3.002 -11.888 -4.451 1.00 0.00 C ATOM 362 O LEU A 22 -3.577 -12.777 -5.081 1.00 0.00 O ATOM 363 CB LEU A 22 -3.021 -9.516 -5.338 1.00 0.00 C ATOM 364 CG LEU A 22 -3.903 -8.292 -5.649 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.084 -7.251 -6.414 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.109 -8.665 -6.516 1.00 0.00 C ATOM 0 H LEU A 22 -2.969 -9.075 -2.933 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.703 -10.615 -4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.060 -9.171 -4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.821 -10.052 -6.266 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.256 -7.898 -4.696 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.709 -6.386 -6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.234 -6.940 -5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.725 -7.685 -7.347 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.705 -7.774 -6.713 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.762 -9.085 -7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.719 -9.402 -5.993 1.00 0.00 H new ATOM 378 N SER A 23 -1.832 -12.098 -3.836 1.00 0.00 N ATOM 379 CA SER A 23 -1.143 -13.394 -3.814 1.00 0.00 C ATOM 380 C SER A 23 -1.922 -14.449 -3.015 1.00 0.00 C ATOM 381 O SER A 23 -2.220 -15.524 -3.544 1.00 0.00 O ATOM 382 CB SER A 23 0.279 -13.217 -3.272 1.00 0.00 C ATOM 383 OG SER A 23 1.028 -14.404 -3.478 1.00 0.00 O ATOM 0 H SER A 23 -1.331 -11.365 -3.334 1.00 0.00 H new ATOM 0 HA SER A 23 -1.085 -13.765 -4.837 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.766 -12.379 -3.771 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.245 -12.979 -2.209 1.00 0.00 H new ATOM 0 HG SER A 23 1.936 -14.282 -3.130 1.00 0.00 H new ATOM 389 N ILE A 24 -2.324 -14.147 -1.770 1.00 0.00 N ATOM 390 CA ILE A 24 -3.083 -15.089 -0.922 1.00 0.00 C ATOM 391 C ILE A 24 -4.468 -15.433 -1.510 1.00 0.00 C ATOM 392 O ILE A 24 -4.915 -16.572 -1.382 1.00 0.00 O ATOM 393 CB ILE A 24 -3.155 -14.600 0.545 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.415 -15.783 1.504 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.214 -13.511 0.737 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.232 -15.428 2.986 1.00 0.00 C ATOM 0 H ILE A 24 -2.135 -13.250 -1.322 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.530 -16.028 -0.913 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.187 -14.159 0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.430 -16.148 1.350 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.740 -16.601 1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.229 -13.198 1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.975 -12.655 0.105 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.193 -13.903 0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.431 -16.308 3.598 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.209 -15.092 3.156 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.925 -14.632 3.258 1.00 0.00 H new ATOM 408 N LYS A 25 -5.121 -14.495 -2.220 1.00 0.00 N ATOM 409 CA LYS A 25 -6.400 -14.697 -2.933 1.00 0.00 C ATOM 410 C LYS A 25 -6.350 -15.834 -3.963 1.00 0.00 C ATOM 411 O LYS A 25 -7.336 -16.558 -4.123 1.00 0.00 O ATOM 412 CB LYS A 25 -6.818 -13.386 -3.630 1.00 0.00 C ATOM 413 CG LYS A 25 -7.787 -12.538 -2.791 1.00 0.00 C ATOM 414 CD LYS A 25 -9.236 -13.013 -2.982 1.00 0.00 C ATOM 415 CE LYS A 25 -10.207 -12.128 -2.193 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.620 -12.406 -2.570 1.00 0.00 N ATOM 0 H LYS A 25 -4.763 -13.545 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.135 -14.985 -2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.927 -12.798 -3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.286 -13.623 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.515 -12.602 -1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.702 -11.490 -3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.494 -12.990 -4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.331 -14.048 -2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.073 -12.299 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.979 -11.078 -2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.253 -11.792 -2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.752 -12.219 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.843 -13.402 -2.370 1.00 0.00 H new ATOM 430 N LYS A 26 -5.216 -15.994 -4.654 1.00 0.00 N ATOM 431 CA LYS A 26 -4.973 -17.047 -5.659 1.00 0.00 C ATOM 432 C LYS A 26 -4.561 -18.403 -5.045 1.00 0.00 C ATOM 433 O LYS A 26 -4.539 -19.413 -5.751 1.00 0.00 O ATOM 434 CB LYS A 26 -3.909 -16.536 -6.648 1.00 0.00 C ATOM 435 CG LYS A 26 -4.133 -17.079 -8.071 1.00 0.00 C ATOM 436 CD LYS A 26 -2.991 -16.691 -9.021 1.00 0.00 C ATOM 437 CE LYS A 26 -2.961 -15.182 -9.318 1.00 0.00 C ATOM 438 NZ LYS A 26 -1.591 -14.618 -9.192 1.00 0.00 N ATOM 0 H LYS A 26 -4.414 -15.377 -4.529 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.912 -17.245 -6.176 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.928 -15.446 -6.669 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.919 -16.831 -6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.221 -18.165 -8.035 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.076 -16.695 -8.461 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.039 -16.991 -8.582 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.098 -17.240 -9.956 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.336 -15.003 -10.326 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.631 -14.664 -8.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.614 -13.599 -9.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.243 -14.766 -8.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.956 -15.094 -9.864 1.00 0.00 H new