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 78:sc= 0.139 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 2.551 16.359 8.145 1.00 0.00 N ATOM 26 CA LYS A 2 2.911 14.920 8.034 1.00 0.00 C ATOM 27 C LYS A 2 1.834 14.036 7.379 1.00 0.00 C ATOM 28 O LYS A 2 2.166 13.144 6.601 1.00 0.00 O ATOM 29 CB LYS A 2 3.268 14.358 9.426 1.00 0.00 C ATOM 30 CG LYS A 2 4.420 15.101 10.135 1.00 0.00 C ATOM 31 CD LYS A 2 4.687 14.520 11.534 1.00 0.00 C ATOM 32 CE LYS A 2 5.455 13.191 11.469 1.00 0.00 C ATOM 33 NZ LYS A 2 5.254 12.382 12.702 1.00 0.00 N ATOM 0 HA LYS A 2 3.772 14.885 7.366 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.382 14.398 10.059 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.539 13.307 9.322 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.325 15.031 9.532 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.174 16.160 10.220 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.257 15.239 12.122 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.739 14.366 12.049 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.124 12.621 10.601 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.518 13.390 11.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.786 11.492 12.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.593 12.917 13.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.242 12.171 12.818 1.00 0.00 H new ATOM 47 N LYS A 3 0.546 14.312 7.633 1.00 0.00 N ATOM 48 CA LYS A 3 -0.607 13.610 7.027 1.00 0.00 C ATOM 49 C LYS A 3 -0.581 13.593 5.485 1.00 0.00 C ATOM 50 O LYS A 3 -0.889 12.568 4.878 1.00 0.00 O ATOM 51 CB LYS A 3 -1.931 14.160 7.609 1.00 0.00 C ATOM 52 CG LYS A 3 -2.349 15.545 7.079 1.00 0.00 C ATOM 53 CD LYS A 3 -3.616 16.105 7.753 1.00 0.00 C ATOM 54 CE LYS A 3 -3.294 17.039 8.929 1.00 0.00 C ATOM 55 NZ LYS A 3 -4.528 17.612 9.530 1.00 0.00 N ATOM 0 H LYS A 3 0.265 15.048 8.281 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.530 12.558 7.302 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.728 13.449 7.393 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.838 14.215 8.694 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.528 16.246 7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.518 15.478 6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.207 16.647 7.015 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.230 15.278 8.108 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.740 16.489 9.690 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.647 17.847 8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.271 18.237 10.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.043 18.158 8.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.133 16.842 9.880 1.00 0.00 H new ATOM 69 N LEU A 4 -0.158 14.695 4.852 1.00 0.00 N ATOM 70 CA LEU A 4 0.020 14.797 3.395 1.00 0.00 C ATOM 71 C LEU A 4 1.227 13.984 2.906 1.00 0.00 C ATOM 72 O LEU A 4 1.137 13.321 1.874 1.00 0.00 O ATOM 73 CB LEU A 4 0.152 16.277 2.969 1.00 0.00 C ATOM 74 CG LEU A 4 -1.130 16.945 2.433 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.614 16.305 1.129 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.273 16.938 3.448 1.00 0.00 C ATOM 0 H LEU A 4 0.075 15.557 5.346 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.868 14.373 2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.505 16.851 3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.922 16.346 2.200 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.849 17.980 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.519 16.809 0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.840 16.400 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.828 15.250 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.148 17.422 3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.520 15.909 3.711 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.967 17.478 4.344 1.00 0.00 H new ATOM 88 N PHE A 5 2.338 13.984 3.650 1.00 0.00 N ATOM 89 CA PHE A 5 3.513 13.166 3.328 1.00 0.00 C ATOM 90 C PHE A 5 3.158 11.669 3.268 1.00 0.00 C ATOM 91 O PHE A 5 3.469 10.994 2.285 1.00 0.00 O ATOM 92 CB PHE A 5 4.636 13.437 4.340 1.00 0.00 C ATOM 93 CG PHE A 5 5.971 12.866 3.908 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.278 11.511 4.144 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.898 13.687 3.239 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.505 10.980 3.706 1.00 0.00 C ATOM 97 CE2 PHE A 5 8.129 13.158 2.809 1.00 0.00 C ATOM 98 CZ PHE A 5 8.430 11.803 3.040 1.00 0.00 C ATOM 0 H PHE A 5 2.448 14.550 4.491 1.00 0.00 H new ATOM 0 HA PHE A 5 3.867 13.448 2.336 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.736 14.513 4.484 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.359 13.011 5.304 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.571 10.880 4.661 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.664 14.725 3.055 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.736 9.940 3.881 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.842 13.791 2.302 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.372 11.395 2.705 1.00 0.00 H new ATOM 108 N ILE A 6 2.455 11.171 4.295 1.00 0.00 N ATOM 109 CA ILE A 6 1.960 9.786 4.388 1.00 0.00 C ATOM 110 C ILE A 6 1.047 9.445 3.194 1.00 0.00 C ATOM 111 O ILE A 6 1.153 8.355 2.632 1.00 0.00 O ATOM 112 CB ILE A 6 1.284 9.551 5.761 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.309 9.737 6.909 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.684 8.135 5.845 1.00 0.00 C ATOM 115 CD1 ILE A 6 1.657 10.007 8.268 1.00 0.00 C ATOM 0 H ILE A 6 2.207 11.735 5.108 1.00 0.00 H new ATOM 0 HA ILE A 6 2.803 9.097 4.328 1.00 0.00 H new ATOM 0 HB ILE A 6 0.483 10.283 5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.928 8.843 6.982 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.974 10.565 6.662 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.215 7.996 6.819 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.063 8.009 5.061 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.475 7.396 5.714 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.431 10.127 9.026 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.061 10.918 8.211 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.014 9.169 8.536 1.00 0.00 H new ATOM 127 N MET A 7 0.189 10.374 2.753 1.00 0.00 N ATOM 128 CA MET A 7 -0.654 10.201 1.556 1.00 0.00 C ATOM 129 C MET A 7 0.156 10.023 0.258 1.00 0.00 C ATOM 130 O MET A 7 -0.221 9.195 -0.579 1.00 0.00 O ATOM 131 CB MET A 7 -1.644 11.373 1.428 1.00 0.00 C ATOM 132 CG MET A 7 -2.907 11.112 2.253 1.00 0.00 C ATOM 133 SD MET A 7 -4.012 9.888 1.487 1.00 0.00 S ATOM 134 CE MET A 7 -4.968 9.377 2.941 1.00 0.00 C ATOM 0 H MET A 7 0.057 11.273 3.217 1.00 0.00 H new ATOM 0 HA MET A 7 -1.207 9.272 1.695 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.169 12.294 1.764 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.911 11.516 0.381 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.621 10.765 3.246 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.448 12.049 2.387 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.699 8.623 2.649 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.295 8.960 3.690 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.485 10.241 3.359 1.00 0.00 H new ATOM 144 N ILE A 8 1.275 10.736 0.084 1.00 0.00 N ATOM 145 CA ILE A 8 2.171 10.597 -1.084 1.00 0.00 C ATOM 146 C ILE A 8 2.819 9.204 -1.101 1.00 0.00 C ATOM 147 O ILE A 8 2.702 8.471 -2.084 1.00 0.00 O ATOM 148 CB ILE A 8 3.242 11.714 -1.118 1.00 0.00 C ATOM 149 CG1 ILE A 8 2.573 13.099 -1.248 1.00 0.00 C ATOM 150 CG2 ILE A 8 4.218 11.502 -2.291 1.00 0.00 C ATOM 151 CD1 ILE A 8 3.511 14.273 -0.935 1.00 0.00 C ATOM 0 H ILE A 8 1.593 11.436 0.755 1.00 0.00 H new ATOM 0 HA ILE A 8 1.567 10.705 -1.985 1.00 0.00 H new ATOM 0 HB ILE A 8 3.800 11.671 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.190 13.213 -2.262 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.716 13.142 -0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.961 12.299 -2.294 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.718 10.540 -2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.666 11.517 -3.231 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.969 15.212 -1.048 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.875 14.185 0.089 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.356 14.257 -1.623 1.00 0.00 H new ATOM 163 N VAL A 9 3.470 8.810 0.003 1.00 0.00 N ATOM 164 CA VAL A 9 4.137 7.492 0.108 1.00 0.00 C ATOM 165 C VAL A 9 3.153 6.315 0.132 1.00 0.00 C ATOM 166 O VAL A 9 3.519 5.207 -0.254 1.00 0.00 O ATOM 167 CB VAL A 9 5.110 7.404 1.302 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.243 8.426 1.160 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.444 7.589 2.664 1.00 0.00 C ATOM 0 H VAL A 9 3.552 9.384 0.842 1.00 0.00 H new ATOM 0 HA VAL A 9 4.724 7.408 -0.807 1.00 0.00 H new ATOM 0 HB VAL A 9 5.504 6.388 1.272 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.916 8.344 2.014 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.797 8.230 0.242 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.824 9.431 1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.196 7.513 3.450 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.971 8.570 2.708 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.689 6.816 2.808 1.00 0.00 H new ATOM 179 N GLY A 10 1.892 6.556 0.507 1.00 0.00 N ATOM 180 CA GLY A 10 0.809 5.569 0.564 1.00 0.00 C ATOM 181 C GLY A 10 0.512 4.877 -0.771 1.00 0.00 C ATOM 182 O GLY A 10 0.045 3.738 -0.768 1.00 0.00 O ATOM 0 H GLY A 10 1.585 7.486 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.064 4.810 1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.098 6.063 0.913 1.00 0.00 H new ATOM 186 N GLY A 11 0.805 5.520 -1.906 1.00 0.00 N ATOM 187 CA GLY A 11 0.665 4.919 -3.237 1.00 0.00 C ATOM 188 C GLY A 11 1.748 3.863 -3.486 1.00 0.00 C ATOM 189 O GLY A 11 1.451 2.709 -3.799 1.00 0.00 O ATOM 0 H GLY A 11 1.149 6.480 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.320 4.462 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.730 5.696 -3.998 1.00 0.00 H new ATOM 193 N LEU A 12 3.015 4.256 -3.309 1.00 0.00 N ATOM 194 CA LEU A 12 4.204 3.414 -3.472 1.00 0.00 C ATOM 195 C LEU A 12 4.278 2.259 -2.458 1.00 0.00 C ATOM 196 O LEU A 12 4.338 1.094 -2.840 1.00 0.00 O ATOM 197 CB LEU A 12 5.464 4.315 -3.413 1.00 0.00 C ATOM 198 CG LEU A 12 6.353 4.247 -4.664 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.932 2.846 -4.861 1.00 0.00 C ATOM 200 CD2 LEU A 12 5.594 4.695 -5.916 1.00 0.00 C ATOM 0 H LEU A 12 3.249 5.211 -3.037 1.00 0.00 H new ATOM 0 HA LEU A 12 4.144 2.926 -4.445 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.150 5.348 -3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.058 4.031 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 12 7.182 4.937 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.556 2.833 -5.755 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.534 2.576 -3.994 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.119 2.129 -4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.253 4.634 -6.782 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.732 4.047 -6.070 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.256 5.724 -5.788 1.00 0.00 H new ATOM 278 N ILE A 17 1.238 -3.891 0.254 1.00 0.00 N ATOM 279 CA ILE A 17 -0.015 -4.290 0.911 1.00 0.00 C ATOM 280 C ILE A 17 -0.954 -4.934 -0.120 1.00 0.00 C ATOM 281 O ILE A 17 -1.424 -6.056 0.067 1.00 0.00 O ATOM 282 CB ILE A 17 -0.682 -3.086 1.627 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.318 -2.359 2.562 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.908 -3.576 2.422 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.254 -1.116 3.256 1.00 0.00 C ATOM 0 HA ILE A 17 0.207 -5.028 1.682 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.003 -2.368 0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.661 -3.060 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.193 -2.066 1.981 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.377 -2.730 2.925 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.624 -4.035 1.740 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.591 -4.309 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.511 -0.669 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.570 -0.393 2.504 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.110 -1.402 3.867 1.00 0.00 H new ATOM 297 N VAL A 18 -1.187 -4.247 -1.243 1.00 0.00 N ATOM 298 CA VAL A 18 -2.032 -4.711 -2.354 1.00 0.00 C ATOM 299 C VAL A 18 -1.519 -6.032 -2.946 1.00 0.00 C ATOM 300 O VAL A 18 -2.313 -6.946 -3.173 1.00 0.00 O ATOM 301 CB VAL A 18 -2.165 -3.608 -3.427 1.00 0.00 C ATOM 302 CG1 VAL A 18 -2.902 -4.082 -4.687 1.00 0.00 C ATOM 303 CG2 VAL A 18 -2.953 -2.410 -2.875 1.00 0.00 C ATOM 0 H VAL A 18 -0.782 -3.326 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.028 -4.916 -1.961 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.143 -3.334 -3.689 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.963 -3.262 -5.403 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.359 -4.915 -5.134 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.908 -4.406 -4.420 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.036 -1.643 -3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.950 -2.736 -2.578 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.433 -2.000 -2.010 1.00 0.00 H new ATOM 313 N PHE A 19 -0.205 -6.180 -3.147 1.00 0.00 N ATOM 314 CA PHE A 19 0.423 -7.413 -3.631 1.00 0.00 C ATOM 315 C PHE A 19 0.218 -8.592 -2.665 1.00 0.00 C ATOM 316 O PHE A 19 -0.097 -9.701 -3.096 1.00 0.00 O ATOM 317 CB PHE A 19 1.910 -7.170 -3.914 1.00 0.00 C ATOM 318 CG PHE A 19 2.623 -8.381 -4.476 1.00 0.00 C ATOM 319 CD1 PHE A 19 2.280 -8.868 -5.753 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.615 -9.037 -3.724 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.917 -10.010 -6.269 1.00 0.00 C ATOM 322 CE2 PHE A 19 4.257 -10.177 -4.242 1.00 0.00 C ATOM 323 CZ PHE A 19 3.906 -10.665 -5.514 1.00 0.00 C ATOM 0 H PHE A 19 0.465 -5.430 -2.974 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.069 -7.694 -4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.008 -6.342 -4.616 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.402 -6.864 -2.991 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.525 -8.362 -6.337 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.884 -8.665 -2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.647 -10.384 -7.245 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.019 -10.677 -3.663 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.396 -11.542 -5.910 1.00 0.00 H new ATOM 333 N ALA A 20 0.360 -8.365 -1.352 1.00 0.00 N ATOM 334 CA ALA A 20 0.087 -9.377 -0.329 1.00 0.00 C ATOM 335 C ALA A 20 -1.386 -9.840 -0.362 1.00 0.00 C ATOM 336 O ALA A 20 -1.664 -11.045 -0.333 1.00 0.00 O ATOM 337 CB ALA A 20 0.490 -8.822 1.044 1.00 0.00 C ATOM 0 H ALA A 20 0.669 -7.471 -0.971 1.00 0.00 H new ATOM 0 HA ALA A 20 0.683 -10.266 -0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.290 -9.570 1.812 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.553 -8.580 1.041 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.086 -7.921 1.256 1.00 0.00 H new ATOM 343 N VAL A 21 -2.336 -8.903 -0.487 1.00 0.00 N ATOM 344 CA VAL A 21 -3.780 -9.186 -0.635 1.00 0.00 C ATOM 345 C VAL A 21 -4.085 -9.919 -1.956 1.00 0.00 C ATOM 346 O VAL A 21 -4.954 -10.788 -1.995 1.00 0.00 O ATOM 347 CB VAL A 21 -4.621 -7.900 -0.470 1.00 0.00 C ATOM 348 CG1 VAL A 21 -6.116 -8.137 -0.718 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.491 -7.355 0.962 1.00 0.00 C ATOM 0 H VAL A 21 -2.123 -7.905 -0.489 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.070 -9.863 0.169 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.236 -7.196 -1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.659 -7.201 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.263 -8.504 -1.734 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.490 -8.875 -0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.089 -6.449 1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.846 -8.104 1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.446 -7.125 1.170 1.00 0.00 H new ATOM 359 N LEU A 22 -3.377 -9.613 -3.048 1.00 0.00 N ATOM 360 CA LEU A 22 -3.515 -10.325 -4.327 1.00 0.00 C ATOM 361 C LEU A 22 -3.015 -11.773 -4.201 1.00 0.00 C ATOM 362 O LEU A 22 -3.692 -12.702 -4.643 1.00 0.00 O ATOM 363 CB LEU A 22 -2.748 -9.567 -5.431 1.00 0.00 C ATOM 364 CG LEU A 22 -3.607 -8.516 -6.154 1.00 0.00 C ATOM 365 CD1 LEU A 22 -2.717 -7.542 -6.925 1.00 0.00 C ATOM 366 CD2 LEU A 22 -4.553 -9.181 -7.160 1.00 0.00 C ATOM 0 H LEU A 22 -2.688 -8.861 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.570 -10.363 -4.599 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.880 -9.076 -4.990 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.372 -10.284 -6.161 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.183 -7.988 -5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.339 -6.804 -7.432 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.045 -7.036 -6.232 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.131 -8.090 -7.663 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.150 -8.417 -7.658 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.970 -9.727 -7.902 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.213 -9.873 -6.636 1.00 0.00 H new ATOM 378 N SER A 23 -1.855 -11.967 -3.569 1.00 0.00 N ATOM 379 CA SER A 23 -1.255 -13.283 -3.324 1.00 0.00 C ATOM 380 C SER A 23 -2.128 -14.167 -2.426 1.00 0.00 C ATOM 381 O SER A 23 -2.377 -15.323 -2.769 1.00 0.00 O ATOM 382 CB SER A 23 0.144 -13.132 -2.721 1.00 0.00 C ATOM 383 OG SER A 23 1.033 -12.545 -3.658 1.00 0.00 O ATOM 0 H SER A 23 -1.293 -11.197 -3.205 1.00 0.00 H new ATOM 0 HA SER A 23 -1.178 -13.781 -4.290 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.094 -12.515 -1.824 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.521 -14.108 -2.416 1.00 0.00 H new ATOM 0 HG SER A 23 0.872 -11.579 -3.701 1.00 0.00 H new ATOM 389 N ILE A 24 -2.635 -13.647 -1.298 1.00 0.00 N ATOM 390 CA ILE A 24 -3.514 -14.421 -0.404 1.00 0.00 C ATOM 391 C ILE A 24 -4.871 -14.752 -1.051 1.00 0.00 C ATOM 392 O ILE A 24 -5.369 -15.857 -0.853 1.00 0.00 O ATOM 393 CB ILE A 24 -3.667 -13.743 0.979 1.00 0.00 C ATOM 394 CG1 ILE A 24 -4.115 -14.766 2.047 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.656 -12.577 0.914 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.973 -14.251 3.487 1.00 0.00 C ATOM 0 H ILE A 24 -2.452 -12.694 -0.982 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.023 -15.379 -0.233 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.692 -13.349 1.264 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.156 -15.035 1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.527 -15.677 1.936 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.744 -12.119 1.899 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.298 -11.835 0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.632 -12.945 0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.306 -15.021 4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.929 -14.009 3.686 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.584 -13.357 3.616 1.00 0.00 H new ATOM 408 N LYS A 25 -5.461 -13.864 -1.875 1.00 0.00 N ATOM 409 CA LYS A 25 -6.727 -14.148 -2.584 1.00 0.00 C ATOM 410 C LYS A 25 -6.644 -15.362 -3.521 1.00 0.00 C ATOM 411 O LYS A 25 -7.667 -16.001 -3.782 1.00 0.00 O ATOM 412 CB LYS A 25 -7.235 -12.904 -3.343 1.00 0.00 C ATOM 413 CG LYS A 25 -8.177 -12.046 -2.475 1.00 0.00 C ATOM 414 CD LYS A 25 -9.133 -11.142 -3.281 1.00 0.00 C ATOM 415 CE LYS A 25 -8.703 -9.671 -3.381 1.00 0.00 C ATOM 416 NZ LYS A 25 -7.508 -9.483 -4.242 1.00 0.00 N ATOM 0 H LYS A 25 -5.079 -12.938 -2.068 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.450 -14.406 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.385 -12.301 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.759 -13.218 -4.246 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.768 -12.705 -1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.576 -11.422 -1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.229 -11.547 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.122 -11.186 -2.825 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.529 -9.081 -3.778 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.490 -9.290 -2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.260 -8.474 -4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.710 -10.023 -3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.716 -9.821 -5.203 1.00 0.00 H new ATOM 430 N LYS A 26 -5.443 -15.713 -3.996 1.00 0.00 N ATOM 431 CA LYS A 26 -5.182 -16.903 -4.822 1.00 0.00 C ATOM 432 C LYS A 26 -5.286 -18.233 -4.054 1.00 0.00 C ATOM 433 O LYS A 26 -5.614 -19.244 -4.681 1.00 0.00 O ATOM 434 CB LYS A 26 -3.790 -16.753 -5.465 1.00 0.00 C ATOM 435 CG LYS A 26 -3.574 -17.692 -6.666 1.00 0.00 C ATOM 436 CD LYS A 26 -2.195 -17.477 -7.311 1.00 0.00 C ATOM 437 CE LYS A 26 -1.042 -18.105 -6.511 1.00 0.00 C ATOM 438 NZ LYS A 26 -0.913 -19.567 -6.762 1.00 0.00 N ATOM 0 H LYS A 26 -4.603 -15.165 -3.813 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.961 -16.952 -5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.656 -15.721 -5.790 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.026 -16.953 -4.714 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.666 -18.728 -6.340 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.354 -17.521 -7.408 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.202 -17.899 -8.316 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.014 -16.407 -7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.108 -17.609 -6.774 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.205 -17.934 -5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.123 -19.947 -6.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.794 -20.046 -6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.731 -19.731 -7.773 1.00 0.00 H new