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 -162:sc= -0.0139 (180deg=-0.225) 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 2.371 17.061 7.548 1.00 0.00 N ATOM 26 CA LYS A 2 2.688 15.627 7.752 1.00 0.00 C ATOM 27 C LYS A 2 1.631 14.684 7.162 1.00 0.00 C ATOM 28 O LYS A 2 1.991 13.673 6.567 1.00 0.00 O ATOM 29 CB LYS A 2 2.907 15.324 9.249 1.00 0.00 C ATOM 30 CG LYS A 2 4.096 16.048 9.915 1.00 0.00 C ATOM 31 CD LYS A 2 5.458 15.757 9.258 1.00 0.00 C ATOM 32 CE LYS A 2 5.811 16.799 8.184 1.00 0.00 C ATOM 33 NZ LYS A 2 6.827 16.288 7.224 1.00 0.00 N ATOM 0 HA LYS A 2 3.613 15.437 7.207 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.998 15.586 9.790 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.049 14.250 9.366 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.914 17.122 9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.142 15.758 10.965 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.235 15.746 10.022 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.439 14.764 8.808 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.909 17.080 7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.188 17.702 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.036 17.021 6.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.698 16.043 7.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.458 15.441 6.746 1.00 0.00 H new ATOM 47 N LYS A 3 0.344 15.040 7.249 1.00 0.00 N ATOM 48 CA LYS A 3 -0.777 14.266 6.669 1.00 0.00 C ATOM 49 C LYS A 3 -0.613 14.056 5.157 1.00 0.00 C ATOM 50 O LYS A 3 -0.752 12.933 4.673 1.00 0.00 O ATOM 51 CB LYS A 3 -2.131 14.899 7.055 1.00 0.00 C ATOM 52 CG LYS A 3 -2.267 14.993 8.589 1.00 0.00 C ATOM 53 CD LYS A 3 -3.705 14.988 9.128 1.00 0.00 C ATOM 54 CE LYS A 3 -4.472 16.286 8.848 1.00 0.00 C ATOM 55 NZ LYS A 3 -5.688 16.380 9.701 1.00 0.00 N ATOM 0 H LYS A 3 0.040 15.886 7.731 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.760 13.265 7.100 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.213 15.893 6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.947 14.302 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.727 14.158 9.036 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.775 15.906 8.924 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.247 14.153 8.684 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.680 14.816 10.204 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.825 17.143 9.035 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.757 16.325 7.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.190 17.267 9.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.314 15.573 9.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.411 16.366 10.703 1.00 0.00 H new ATOM 69 N LEU A 4 -0.239 15.110 4.427 1.00 0.00 N ATOM 70 CA LEU A 4 0.067 15.066 2.990 1.00 0.00 C ATOM 71 C LEU A 4 1.271 14.158 2.693 1.00 0.00 C ATOM 72 O LEU A 4 1.207 13.340 1.778 1.00 0.00 O ATOM 73 CB LEU A 4 0.328 16.498 2.463 1.00 0.00 C ATOM 74 CG LEU A 4 -0.728 17.058 1.495 1.00 0.00 C ATOM 75 CD1 LEU A 4 -0.888 16.195 0.241 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.089 17.237 2.170 1.00 0.00 C ATOM 0 H LEU A 4 -0.137 16.043 4.827 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.796 14.644 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.404 17.171 3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.296 16.509 1.961 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.357 18.037 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.645 16.634 -0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.062 16.146 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.195 15.189 0.528 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.803 17.635 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.442 16.274 2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.992 17.931 3.005 1.00 0.00 H new ATOM 88 N PHE A 5 2.351 14.262 3.475 1.00 0.00 N ATOM 89 CA PHE A 5 3.518 13.383 3.338 1.00 0.00 C ATOM 90 C PHE A 5 3.137 11.904 3.488 1.00 0.00 C ATOM 91 O PHE A 5 3.444 11.100 2.607 1.00 0.00 O ATOM 92 CB PHE A 5 4.612 13.787 4.334 1.00 0.00 C ATOM 93 CG PHE A 5 5.883 12.972 4.181 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.859 13.368 3.248 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.074 11.799 4.938 1.00 0.00 C ATOM 96 CE1 PHE A 5 8.029 12.603 3.084 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.246 11.038 4.777 1.00 0.00 C ATOM 98 CZ PHE A 5 8.224 11.442 3.851 1.00 0.00 C ATOM 0 H PHE A 5 2.441 14.955 4.218 1.00 0.00 H new ATOM 0 HA PHE A 5 3.914 13.505 2.330 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.846 14.843 4.200 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.232 13.671 5.349 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.710 14.260 2.657 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.319 11.484 5.643 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.778 12.909 2.368 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.395 10.144 5.364 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.125 10.860 3.729 1.00 0.00 H new ATOM 108 N ILE A 6 2.425 11.555 4.570 1.00 0.00 N ATOM 109 CA ILE A 6 1.936 10.194 4.854 1.00 0.00 C ATOM 110 C ILE A 6 1.079 9.658 3.693 1.00 0.00 C ATOM 111 O ILE A 6 1.227 8.495 3.324 1.00 0.00 O ATOM 112 CB ILE A 6 1.183 10.139 6.209 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.115 10.491 7.395 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.595 8.734 6.455 1.00 0.00 C ATOM 115 CD1 ILE A 6 1.351 10.956 8.644 1.00 0.00 C ATOM 0 H ILE A 6 2.166 12.228 5.292 1.00 0.00 H new ATOM 0 HA ILE A 6 2.801 9.537 4.943 1.00 0.00 H new ATOM 0 HB ILE A 6 0.381 10.875 6.150 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.716 9.618 7.648 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.806 11.275 7.086 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.072 8.721 7.411 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.104 8.487 5.656 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.401 8.000 6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.060 11.187 9.439 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.771 11.847 8.405 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.680 10.164 8.976 1.00 0.00 H new ATOM 127 N MET A 7 0.228 10.485 3.072 1.00 0.00 N ATOM 128 CA MET A 7 -0.553 10.094 1.886 1.00 0.00 C ATOM 129 C MET A 7 0.338 9.676 0.702 1.00 0.00 C ATOM 130 O MET A 7 0.100 8.627 0.099 1.00 0.00 O ATOM 131 CB MET A 7 -1.505 11.222 1.454 1.00 0.00 C ATOM 132 CG MET A 7 -2.653 11.462 2.447 1.00 0.00 C ATOM 133 SD MET A 7 -4.332 11.289 1.771 1.00 0.00 S ATOM 134 CE MET A 7 -4.297 12.522 0.437 1.00 0.00 C ATOM 0 H MET A 7 0.060 11.444 3.376 1.00 0.00 H new ATOM 0 HA MET A 7 -1.140 9.223 2.179 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.936 12.144 1.338 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.923 10.981 0.477 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.542 10.764 3.277 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.549 12.466 2.858 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.317 12.767 0.141 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.794 13.423 0.788 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.759 12.116 -0.419 1.00 0.00 H new ATOM 144 N ILE A 8 1.369 10.464 0.370 1.00 0.00 N ATOM 145 CA ILE A 8 2.291 10.190 -0.753 1.00 0.00 C ATOM 146 C ILE A 8 3.054 8.875 -0.524 1.00 0.00 C ATOM 147 O ILE A 8 3.017 7.978 -1.370 1.00 0.00 O ATOM 148 CB ILE A 8 3.267 11.372 -0.979 1.00 0.00 C ATOM 149 CG1 ILE A 8 2.505 12.676 -1.308 1.00 0.00 C ATOM 150 CG2 ILE A 8 4.250 11.058 -2.125 1.00 0.00 C ATOM 151 CD1 ILE A 8 3.358 13.943 -1.154 1.00 0.00 C ATOM 0 H ILE A 8 1.593 11.321 0.876 1.00 0.00 H new ATOM 0 HA ILE A 8 1.694 10.080 -1.658 1.00 0.00 H new ATOM 0 HB ILE A 8 3.823 11.513 -0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.133 12.621 -2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.635 12.753 -0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.926 11.902 -2.266 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.828 10.168 -1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.692 10.882 -3.045 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.757 14.818 -1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.709 14.023 -0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.214 13.889 -1.826 1.00 0.00 H new ATOM 163 N VAL A 9 3.720 8.738 0.630 1.00 0.00 N ATOM 164 CA VAL A 9 4.505 7.533 0.972 1.00 0.00 C ATOM 165 C VAL A 9 3.618 6.293 1.152 1.00 0.00 C ATOM 166 O VAL A 9 3.966 5.207 0.683 1.00 0.00 O ATOM 167 CB VAL A 9 5.425 7.751 2.194 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.407 8.898 1.927 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.688 8.016 3.507 1.00 0.00 C ATOM 0 H VAL A 9 3.733 9.455 1.355 1.00 0.00 H new ATOM 0 HA VAL A 9 5.154 7.345 0.117 1.00 0.00 H new ATOM 0 HB VAL A 9 5.954 6.807 2.323 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.048 9.039 2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.021 8.657 1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.851 9.815 1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.413 8.157 4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.078 8.914 3.407 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.047 7.166 3.742 1.00 0.00 H new ATOM 179 N GLY A 10 2.439 6.458 1.757 1.00 0.00 N ATOM 180 CA GLY A 10 1.435 5.411 1.955 1.00 0.00 C ATOM 181 C GLY A 10 0.861 4.864 0.645 1.00 0.00 C ATOM 182 O GLY A 10 0.560 3.674 0.566 1.00 0.00 O ATOM 0 H GLY A 10 2.147 7.359 2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.882 4.591 2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.621 5.808 2.562 1.00 0.00 H new ATOM 186 N GLY A 11 0.747 5.696 -0.395 1.00 0.00 N ATOM 187 CA GLY A 11 0.316 5.284 -1.735 1.00 0.00 C ATOM 188 C GLY A 11 1.291 4.288 -2.373 1.00 0.00 C ATOM 189 O GLY A 11 0.893 3.192 -2.776 1.00 0.00 O ATOM 0 H GLY A 11 0.955 6.692 -0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.674 4.833 -1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.227 6.163 -2.373 1.00 0.00 H new ATOM 193 N LEU A 12 2.580 4.648 -2.424 1.00 0.00 N ATOM 194 CA LEU A 12 3.670 3.804 -2.927 1.00 0.00 C ATOM 195 C LEU A 12 3.796 2.467 -2.176 1.00 0.00 C ATOM 196 O LEU A 12 3.765 1.400 -2.789 1.00 0.00 O ATOM 197 CB LEU A 12 4.990 4.612 -2.886 1.00 0.00 C ATOM 198 CG LEU A 12 5.746 4.670 -4.222 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.146 3.280 -4.721 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.922 5.398 -5.286 1.00 0.00 C ATOM 0 H LEU A 12 2.902 5.562 -2.107 1.00 0.00 H new ATOM 0 HA LEU A 12 3.440 3.530 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.768 5.630 -2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.645 4.175 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 12 6.663 5.231 -4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.678 3.372 -5.668 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.794 2.802 -3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.252 2.674 -4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.480 5.425 -6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.980 4.872 -5.440 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.719 6.416 -4.955 1.00 0.00 H new ATOM 278 N ILE A 17 1.475 -4.068 -0.098 1.00 0.00 N ATOM 279 CA ILE A 17 0.396 -4.684 0.693 1.00 0.00 C ATOM 280 C ILE A 17 -0.659 -5.302 -0.238 1.00 0.00 C ATOM 281 O ILE A 17 -1.058 -6.452 -0.042 1.00 0.00 O ATOM 282 CB ILE A 17 -0.219 -3.644 1.657 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.824 -3.115 2.675 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.411 -4.235 2.435 1.00 0.00 C ATOM 285 CD1 ILE A 17 0.636 -1.624 2.973 1.00 0.00 C ATOM 0 HA ILE A 17 0.808 -5.490 1.300 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.563 -2.817 1.035 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.744 -3.682 3.602 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.828 -3.282 2.284 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.820 -3.478 3.104 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.181 -4.554 1.733 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.075 -5.092 3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.389 -1.299 3.691 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.743 -1.052 2.051 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.358 -1.459 3.389 1.00 0.00 H new ATOM 297 N VAL A 18 -1.073 -4.581 -1.287 1.00 0.00 N ATOM 298 CA VAL A 18 -2.029 -5.071 -2.301 1.00 0.00 C ATOM 299 C VAL A 18 -1.543 -6.375 -2.951 1.00 0.00 C ATOM 300 O VAL A 18 -2.336 -7.299 -3.130 1.00 0.00 O ATOM 301 CB VAL A 18 -2.317 -3.990 -3.368 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.229 -4.495 -4.495 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.010 -2.756 -2.768 1.00 0.00 C ATOM 0 H VAL A 18 -0.753 -3.629 -1.462 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.965 -5.290 -1.787 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.335 -3.732 -3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.396 -3.693 -5.214 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.755 -5.339 -4.996 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.184 -4.812 -4.076 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.193 -2.023 -3.554 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.959 -3.053 -2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.371 -2.316 -2.003 1.00 0.00 H new ATOM 313 N PHE A 19 -0.244 -6.497 -3.249 1.00 0.00 N ATOM 314 CA PHE A 19 0.353 -7.715 -3.817 1.00 0.00 C ATOM 315 C PHE A 19 0.204 -8.935 -2.890 1.00 0.00 C ATOM 316 O PHE A 19 -0.171 -10.019 -3.344 1.00 0.00 O ATOM 317 CB PHE A 19 1.834 -7.467 -4.169 1.00 0.00 C ATOM 318 CG PHE A 19 2.230 -7.930 -5.562 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.966 -9.248 -5.987 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.861 -7.032 -6.446 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.311 -9.656 -7.289 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.214 -7.443 -7.744 1.00 0.00 C ATOM 323 CZ PHE A 19 2.935 -8.754 -8.167 1.00 0.00 C ATOM 0 H PHE A 19 0.430 -5.746 -3.102 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.196 -7.951 -4.729 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.043 -6.401 -4.080 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.460 -7.977 -3.437 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.497 -9.947 -5.311 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.075 -6.023 -6.125 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.096 -10.663 -7.614 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.700 -6.751 -8.416 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.200 -9.068 -9.166 1.00 0.00 H new ATOM 333 N ALA A 20 0.450 -8.765 -1.587 1.00 0.00 N ATOM 334 CA ALA A 20 0.254 -9.810 -0.579 1.00 0.00 C ATOM 335 C ALA A 20 -1.209 -10.298 -0.532 1.00 0.00 C ATOM 336 O ALA A 20 -1.464 -11.506 -0.545 1.00 0.00 O ATOM 337 CB ALA A 20 0.728 -9.277 0.779 1.00 0.00 C ATOM 0 H ALA A 20 0.795 -7.887 -1.199 1.00 0.00 H new ATOM 0 HA ALA A 20 0.847 -10.684 -0.846 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.588 -10.045 1.540 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.784 -9.014 0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.149 -8.393 1.045 1.00 0.00 H new ATOM 343 N VAL A 21 -2.173 -9.367 -0.536 1.00 0.00 N ATOM 344 CA VAL A 21 -3.614 -9.674 -0.569 1.00 0.00 C ATOM 345 C VAL A 21 -4.021 -10.367 -1.880 1.00 0.00 C ATOM 346 O VAL A 21 -4.789 -11.326 -1.856 1.00 0.00 O ATOM 347 CB VAL A 21 -4.472 -8.415 -0.316 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.974 -8.736 -0.320 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.155 -7.793 1.052 1.00 0.00 C ATOM 0 H VAL A 21 -1.974 -8.367 -0.516 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.806 -10.373 0.245 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.231 -7.724 -1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.542 -7.823 -0.138 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.255 -9.151 -1.288 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.193 -9.461 0.464 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.774 -6.909 1.202 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.362 -8.519 1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.103 -7.510 1.088 1.00 0.00 H new ATOM 359 N LEU A 22 -3.490 -9.942 -3.031 1.00 0.00 N ATOM 360 CA LEU A 22 -3.732 -10.600 -4.323 1.00 0.00 C ATOM 361 C LEU A 22 -3.217 -12.050 -4.338 1.00 0.00 C ATOM 362 O LEU A 22 -3.917 -12.949 -4.811 1.00 0.00 O ATOM 363 CB LEU A 22 -3.095 -9.774 -5.457 1.00 0.00 C ATOM 364 CG LEU A 22 -3.974 -8.603 -5.931 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.151 -7.662 -6.812 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.168 -9.088 -6.763 1.00 0.00 C ATOM 0 H LEU A 22 -2.878 -9.129 -3.095 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.809 -10.649 -4.480 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.136 -9.384 -5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.890 -10.430 -6.303 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.338 -8.094 -5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.778 -6.835 -7.145 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.309 -7.272 -6.240 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.779 -8.208 -7.679 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.764 -8.231 -7.078 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.806 -9.622 -7.642 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.784 -9.756 -6.161 1.00 0.00 H new ATOM 378 N SER A 23 -2.021 -12.295 -3.790 1.00 0.00 N ATOM 379 CA SER A 23 -1.442 -13.641 -3.680 1.00 0.00 C ATOM 380 C SER A 23 -2.285 -14.560 -2.785 1.00 0.00 C ATOM 381 O SER A 23 -2.710 -15.629 -3.229 1.00 0.00 O ATOM 382 CB SER A 23 -0.004 -13.544 -3.159 1.00 0.00 C ATOM 383 OG SER A 23 0.592 -14.831 -3.100 1.00 0.00 O ATOM 0 H SER A 23 -1.424 -11.562 -3.408 1.00 0.00 H new ATOM 0 HA SER A 23 -1.436 -14.087 -4.674 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.582 -12.895 -3.810 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.000 -13.089 -2.168 1.00 0.00 H new ATOM 0 HG SER A 23 1.510 -14.751 -2.767 1.00 0.00 H new ATOM 389 N ILE A 24 -2.626 -14.127 -1.561 1.00 0.00 N ATOM 390 CA ILE A 24 -3.438 -14.933 -0.628 1.00 0.00 C ATOM 391 C ILE A 24 -4.880 -15.151 -1.130 1.00 0.00 C ATOM 392 O ILE A 24 -5.506 -16.159 -0.805 1.00 0.00 O ATOM 393 CB ILE A 24 -3.385 -14.341 0.801 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.724 -15.402 1.868 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.310 -13.131 0.938 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.249 -15.017 3.276 1.00 0.00 C ATOM 0 H ILE A 24 -2.351 -13.217 -1.190 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.995 -15.928 -0.585 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.361 -14.008 0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.803 -15.558 1.886 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.269 -16.351 1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.249 -12.739 1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.005 -12.358 0.232 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.336 -13.432 0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.518 -15.805 3.979 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.167 -14.888 3.272 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.724 -14.084 3.578 1.00 0.00 H new ATOM 408 N LYS A 25 -5.418 -14.242 -1.960 1.00 0.00 N ATOM 409 CA LYS A 25 -6.742 -14.402 -2.584 1.00 0.00 C ATOM 410 C LYS A 25 -6.792 -15.564 -3.575 1.00 0.00 C ATOM 411 O LYS A 25 -7.782 -16.299 -3.604 1.00 0.00 O ATOM 412 CB LYS A 25 -7.194 -13.088 -3.258 1.00 0.00 C ATOM 413 CG LYS A 25 -8.038 -12.232 -2.303 1.00 0.00 C ATOM 414 CD LYS A 25 -9.448 -12.831 -2.131 1.00 0.00 C ATOM 415 CE LYS A 25 -10.065 -12.431 -0.787 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.093 -13.415 -0.353 1.00 0.00 N ATOM 0 H LYS A 25 -4.947 -13.375 -2.217 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.439 -14.644 -1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.320 -12.523 -3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.773 -13.316 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.545 -12.168 -1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.115 -11.216 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.091 -12.492 -2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.394 -13.918 -2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.283 -12.361 -0.031 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.516 -11.442 -0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.494 -13.119 0.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.850 -13.463 -1.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.655 -14.353 -0.251 1.00 0.00 H new ATOM 430 N LYS A 26 -5.728 -15.751 -4.361 1.00 0.00 N ATOM 431 CA LYS A 26 -5.576 -16.882 -5.288 1.00 0.00 C ATOM 432 C LYS A 26 -5.315 -18.210 -4.554 1.00 0.00 C ATOM 433 O LYS A 26 -5.717 -19.254 -5.074 1.00 0.00 O ATOM 434 CB LYS A 26 -4.481 -16.524 -6.315 1.00 0.00 C ATOM 435 CG LYS A 26 -4.492 -17.340 -7.625 1.00 0.00 C ATOM 436 CD LYS A 26 -3.875 -18.748 -7.513 1.00 0.00 C ATOM 437 CE LYS A 26 -2.971 -19.103 -8.703 1.00 0.00 C ATOM 438 NZ LYS A 26 -3.741 -19.435 -9.933 1.00 0.00 N ATOM 0 H LYS A 26 -4.933 -15.112 -4.373 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.512 -17.049 -5.821 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.578 -15.468 -6.567 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.509 -16.650 -5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.522 -17.436 -7.968 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.952 -16.781 -8.389 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.296 -18.813 -6.592 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.675 -19.485 -7.439 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.306 -18.265 -8.911 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.341 -19.951 -8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.082 -19.666 -10.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.357 -20.252 -9.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.323 -18.619 -10.209 1.00 0.00 H new