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 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+ -162:sc= 0.519 (180deg=0.457) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 3.431 17.468 6.940 1.00 0.00 N ATOM 26 CA LYS A 2 3.776 16.024 7.008 1.00 0.00 C ATOM 27 C LYS A 2 2.606 15.080 6.673 1.00 0.00 C ATOM 28 O LYS A 2 2.802 14.082 5.987 1.00 0.00 O ATOM 29 CB LYS A 2 4.378 15.702 8.393 1.00 0.00 C ATOM 30 CG LYS A 2 5.065 14.325 8.474 1.00 0.00 C ATOM 31 CD LYS A 2 6.472 14.323 7.848 1.00 0.00 C ATOM 32 CE LYS A 2 7.010 12.908 7.585 1.00 0.00 C ATOM 33 NZ LYS A 2 7.205 12.119 8.832 1.00 0.00 N ATOM 0 HA LYS A 2 4.516 15.839 6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.103 16.474 8.651 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.586 15.746 9.141 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.136 14.020 9.518 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.446 13.585 7.968 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.447 14.876 6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.159 14.850 8.510 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.318 12.378 6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.959 12.979 7.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.569 11.175 8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.886 12.606 9.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.296 12.024 9.328 1.00 0.00 H new ATOM 47 N LYS A 3 1.381 15.426 7.089 1.00 0.00 N ATOM 48 CA LYS A 3 0.134 14.680 6.805 1.00 0.00 C ATOM 49 C LYS A 3 -0.072 14.401 5.308 1.00 0.00 C ATOM 50 O LYS A 3 -0.409 13.279 4.928 1.00 0.00 O ATOM 51 CB LYS A 3 -1.076 15.413 7.420 1.00 0.00 C ATOM 52 CG LYS A 3 -0.926 15.549 8.945 1.00 0.00 C ATOM 53 CD LYS A 3 -2.246 15.923 9.640 1.00 0.00 C ATOM 54 CE LYS A 3 -2.160 15.798 11.170 1.00 0.00 C ATOM 55 NZ LYS A 3 -1.270 16.818 11.790 1.00 0.00 N ATOM 0 H LYS A 3 1.218 16.261 7.652 1.00 0.00 H new ATOM 0 HA LYS A 3 0.228 13.701 7.276 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.172 16.402 6.972 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.991 14.868 7.189 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.558 14.609 9.355 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.176 16.308 9.166 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.515 16.946 9.377 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.043 15.279 9.270 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.160 15.892 11.593 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.797 14.803 11.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.253 16.683 12.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.307 16.715 11.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.628 17.770 11.572 1.00 0.00 H new ATOM 69 N LEU A 4 0.181 15.401 4.458 1.00 0.00 N ATOM 70 CA LEU A 4 0.137 15.274 2.994 1.00 0.00 C ATOM 71 C LEU A 4 1.216 14.311 2.480 1.00 0.00 C ATOM 72 O LEU A 4 0.913 13.431 1.674 1.00 0.00 O ATOM 73 CB LEU A 4 0.283 16.655 2.313 1.00 0.00 C ATOM 74 CG LEU A 4 -1.024 17.165 1.685 1.00 0.00 C ATOM 75 CD1 LEU A 4 -2.044 17.573 2.748 1.00 0.00 C ATOM 76 CD2 LEU A 4 -0.738 18.379 0.798 1.00 0.00 C ATOM 0 H LEU A 4 0.427 16.340 4.772 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.837 14.860 2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.631 17.380 3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.049 16.592 1.540 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.439 16.347 1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.953 17.928 2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.279 16.713 3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.628 18.369 3.365 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.669 18.735 0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.295 19.173 1.400 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.046 18.095 0.005 1.00 0.00 H new ATOM 88 N PHE A 5 2.459 14.444 2.958 1.00 0.00 N ATOM 89 CA PHE A 5 3.559 13.547 2.585 1.00 0.00 C ATOM 90 C PHE A 5 3.218 12.084 2.890 1.00 0.00 C ATOM 91 O PHE A 5 3.302 11.245 1.993 1.00 0.00 O ATOM 92 CB PHE A 5 4.864 13.977 3.269 1.00 0.00 C ATOM 93 CG PHE A 5 6.067 13.152 2.844 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.712 13.429 1.624 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.534 12.099 3.656 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.828 12.672 1.225 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.656 11.348 3.261 1.00 0.00 C ATOM 98 CZ PHE A 5 8.306 11.637 2.048 1.00 0.00 C ATOM 0 H PHE A 5 2.730 15.176 3.614 1.00 0.00 H new ATOM 0 HA PHE A 5 3.705 13.623 1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.055 15.026 3.045 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.742 13.899 4.349 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.349 14.226 0.992 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.030 11.868 4.583 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.318 12.886 0.286 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.019 10.549 3.890 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.172 11.065 1.749 1.00 0.00 H new ATOM 108 N ILE A 6 2.768 11.788 4.118 1.00 0.00 N ATOM 109 CA ILE A 6 2.328 10.447 4.544 1.00 0.00 C ATOM 110 C ILE A 6 1.210 9.914 3.628 1.00 0.00 C ATOM 111 O ILE A 6 1.268 8.754 3.223 1.00 0.00 O ATOM 112 CB ILE A 6 1.923 10.424 6.039 1.00 0.00 C ATOM 113 CG1 ILE A 6 3.118 10.814 6.944 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.424 9.020 6.442 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.731 11.070 8.408 1.00 0.00 C ATOM 0 H ILE A 6 2.697 12.486 4.859 1.00 0.00 H new ATOM 0 HA ILE A 6 3.177 9.771 4.444 1.00 0.00 H new ATOM 0 HB ILE A 6 1.121 11.150 6.174 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.863 10.019 6.909 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.589 11.710 6.541 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.144 9.022 7.495 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.558 8.754 5.836 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.218 8.291 6.279 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.621 11.338 8.978 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.010 11.886 8.456 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.287 10.168 8.830 1.00 0.00 H new ATOM 127 N MET A 7 0.222 10.736 3.249 1.00 0.00 N ATOM 128 CA MET A 7 -0.821 10.333 2.291 1.00 0.00 C ATOM 129 C MET A 7 -0.248 9.932 0.917 1.00 0.00 C ATOM 130 O MET A 7 -0.651 8.904 0.369 1.00 0.00 O ATOM 131 CB MET A 7 -1.897 11.426 2.130 1.00 0.00 C ATOM 132 CG MET A 7 -3.038 11.288 3.151 1.00 0.00 C ATOM 133 SD MET A 7 -4.700 11.464 2.433 1.00 0.00 S ATOM 134 CE MET A 7 -4.959 13.253 2.574 1.00 0.00 C ATOM 0 H MET A 7 0.122 11.691 3.593 1.00 0.00 H new ATOM 0 HA MET A 7 -1.291 9.445 2.715 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.433 12.406 2.240 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.309 11.379 1.122 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.964 10.314 3.634 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.908 12.040 3.929 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.939 13.511 2.173 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.907 13.547 3.622 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.187 13.778 2.012 1.00 0.00 H new ATOM 144 N ILE A 8 0.695 10.704 0.361 1.00 0.00 N ATOM 145 CA ILE A 8 1.331 10.417 -0.938 1.00 0.00 C ATOM 146 C ILE A 8 2.153 9.117 -0.879 1.00 0.00 C ATOM 147 O ILE A 8 1.934 8.203 -1.678 1.00 0.00 O ATOM 148 CB ILE A 8 2.203 11.612 -1.401 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.342 12.876 -1.612 1.00 0.00 C ATOM 150 CG2 ILE A 8 2.923 11.280 -2.725 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.143 14.187 -1.626 1.00 0.00 C ATOM 0 H ILE A 8 1.044 11.555 0.803 1.00 0.00 H new ATOM 0 HA ILE A 8 0.541 10.273 -1.675 1.00 0.00 H new ATOM 0 HB ILE A 8 2.938 11.800 -0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.803 12.782 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.594 12.929 -0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.530 12.132 -3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.564 10.410 -2.582 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.184 11.063 -3.497 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.465 15.026 -1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.660 14.307 -0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.873 14.159 -2.435 1.00 0.00 H new ATOM 163 N VAL A 9 3.077 9.008 0.084 1.00 0.00 N ATOM 164 CA VAL A 9 3.960 7.827 0.233 1.00 0.00 C ATOM 165 C VAL A 9 3.215 6.566 0.691 1.00 0.00 C ATOM 166 O VAL A 9 3.637 5.451 0.381 1.00 0.00 O ATOM 167 CB VAL A 9 5.168 8.098 1.154 1.00 0.00 C ATOM 168 CG1 VAL A 9 5.984 9.295 0.654 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.796 8.287 2.624 1.00 0.00 C ATOM 0 H VAL A 9 3.239 9.731 0.785 1.00 0.00 H new ATOM 0 HA VAL A 9 4.337 7.636 -0.772 1.00 0.00 H new ATOM 0 HB VAL A 9 5.779 7.196 1.106 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.829 9.464 1.322 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.351 9.090 -0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.353 10.184 0.636 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.698 8.473 3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.119 9.136 2.722 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.305 7.387 2.994 1.00 0.00 H new ATOM 179 N GLY A 10 2.076 6.731 1.370 1.00 0.00 N ATOM 180 CA GLY A 10 1.186 5.653 1.809 1.00 0.00 C ATOM 181 C GLY A 10 0.659 4.789 0.660 1.00 0.00 C ATOM 182 O GLY A 10 0.459 3.589 0.847 1.00 0.00 O ATOM 0 H GLY A 10 1.736 7.654 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.720 5.017 2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.341 6.086 2.345 1.00 0.00 H new ATOM 186 N GLY A 11 0.477 5.362 -0.535 1.00 0.00 N ATOM 187 CA GLY A 11 0.080 4.620 -1.738 1.00 0.00 C ATOM 188 C GLY A 11 1.179 3.654 -2.198 1.00 0.00 C ATOM 189 O GLY A 11 0.912 2.478 -2.458 1.00 0.00 O ATOM 0 H GLY A 11 0.602 6.361 -0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.834 4.062 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.146 5.322 -2.540 1.00 0.00 H new ATOM 193 N LEU A 12 2.428 4.133 -2.245 1.00 0.00 N ATOM 194 CA LEU A 12 3.625 3.352 -2.563 1.00 0.00 C ATOM 195 C LEU A 12 3.833 2.158 -1.615 1.00 0.00 C ATOM 196 O LEU A 12 3.950 1.019 -2.068 1.00 0.00 O ATOM 197 CB LEU A 12 4.859 4.289 -2.581 1.00 0.00 C ATOM 198 CG LEU A 12 5.677 4.232 -3.881 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.100 2.806 -4.241 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.894 4.874 -5.028 1.00 0.00 C ATOM 0 H LEU A 12 2.638 5.113 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 12 3.488 2.916 -3.552 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.525 5.314 -2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.509 4.031 -1.745 1.00 0.00 H new ATOM 0 HG LEU A 12 6.593 4.799 -3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.675 2.820 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.713 2.395 -3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.213 2.186 -4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.485 4.827 -5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.956 4.338 -5.173 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.682 5.915 -4.786 1.00 0.00 H new ATOM 278 N ILE A 17 1.202 -4.335 0.574 1.00 0.00 N ATOM 279 CA ILE A 17 0.051 -4.909 1.290 1.00 0.00 C ATOM 280 C ILE A 17 -0.975 -5.450 0.281 1.00 0.00 C ATOM 281 O ILE A 17 -1.373 -6.612 0.360 1.00 0.00 O ATOM 282 CB ILE A 17 -0.590 -3.881 2.259 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.475 -3.218 3.168 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.669 -4.585 3.106 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.082 -2.149 4.115 1.00 0.00 C ATOM 0 HA ILE A 17 0.404 -5.738 1.903 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.050 -3.087 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.964 -3.992 3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.242 -2.766 2.539 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.122 -3.866 3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.436 -4.996 2.450 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.212 -5.392 3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.729 -1.736 4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.545 -1.352 3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.827 -2.598 4.772 1.00 0.00 H new ATOM 297 N VAL A 18 -1.378 -4.633 -0.699 1.00 0.00 N ATOM 298 CA VAL A 18 -2.348 -5.017 -1.741 1.00 0.00 C ATOM 299 C VAL A 18 -1.854 -6.216 -2.566 1.00 0.00 C ATOM 300 O VAL A 18 -2.623 -7.143 -2.825 1.00 0.00 O ATOM 301 CB VAL A 18 -2.712 -3.817 -2.642 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.728 -4.194 -3.727 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.354 -2.682 -1.827 1.00 0.00 C ATOM 0 H VAL A 18 -1.039 -3.676 -0.795 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.260 -5.333 -1.234 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.772 -3.500 -3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.953 -3.318 -4.335 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.311 -4.978 -4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.644 -4.555 -3.258 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.599 -1.852 -2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.264 -3.046 -1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.655 -2.342 -1.063 1.00 0.00 H new ATOM 313 N PHE A 19 -0.567 -6.252 -2.928 1.00 0.00 N ATOM 314 CA PHE A 19 0.052 -7.379 -3.637 1.00 0.00 C ATOM 315 C PHE A 19 0.010 -8.685 -2.826 1.00 0.00 C ATOM 316 O PHE A 19 -0.290 -9.742 -3.382 1.00 0.00 O ATOM 317 CB PHE A 19 1.490 -7.020 -4.035 1.00 0.00 C ATOM 318 CG PHE A 19 2.182 -8.115 -4.829 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.724 -8.443 -6.120 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.258 -8.832 -4.269 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.333 -9.484 -6.845 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.870 -9.868 -4.997 1.00 0.00 C ATOM 323 CZ PHE A 19 3.406 -10.197 -6.284 1.00 0.00 C ATOM 0 H PHE A 19 0.083 -5.490 -2.735 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.534 -7.562 -4.538 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.479 -6.104 -4.625 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.068 -6.812 -3.135 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.902 -7.893 -6.555 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.613 -8.586 -3.279 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.976 -9.735 -7.833 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.698 -10.412 -4.567 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.874 -10.996 -6.840 1.00 0.00 H new ATOM 333 N ALA A 20 0.251 -8.625 -1.510 1.00 0.00 N ATOM 334 CA ALA A 20 0.134 -9.785 -0.623 1.00 0.00 C ATOM 335 C ALA A 20 -1.289 -10.381 -0.649 1.00 0.00 C ATOM 336 O ALA A 20 -1.451 -11.596 -0.790 1.00 0.00 O ATOM 337 CB ALA A 20 0.568 -9.379 0.791 1.00 0.00 C ATOM 0 H ALA A 20 0.533 -7.769 -1.032 1.00 0.00 H new ATOM 0 HA ALA A 20 0.795 -10.577 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.484 -10.237 1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.602 -9.036 0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.073 -8.575 1.152 1.00 0.00 H new ATOM 343 N VAL A 21 -2.325 -9.532 -0.584 1.00 0.00 N ATOM 344 CA VAL A 21 -3.736 -9.948 -0.704 1.00 0.00 C ATOM 345 C VAL A 21 -4.051 -10.520 -2.098 1.00 0.00 C ATOM 346 O VAL A 21 -4.709 -11.553 -2.212 1.00 0.00 O ATOM 347 CB VAL A 21 -4.708 -8.806 -0.334 1.00 0.00 C ATOM 348 CG1 VAL A 21 -6.168 -9.277 -0.392 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.455 -8.302 1.095 1.00 0.00 C ATOM 0 H VAL A 21 -2.209 -8.528 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.887 -10.750 0.018 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.534 -8.010 -1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.828 -8.451 -0.127 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.401 -9.617 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.314 -10.098 0.310 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.154 -7.499 1.327 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.597 -9.121 1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.434 -7.928 1.174 1.00 0.00 H new ATOM 359 N LEU A 22 -3.557 -9.908 -3.177 1.00 0.00 N ATOM 360 CA LEU A 22 -3.707 -10.430 -4.546 1.00 0.00 C ATOM 361 C LEU A 22 -3.043 -11.802 -4.752 1.00 0.00 C ATOM 362 O LEU A 22 -3.553 -12.621 -5.521 1.00 0.00 O ATOM 363 CB LEU A 22 -3.131 -9.406 -5.542 1.00 0.00 C ATOM 364 CG LEU A 22 -4.118 -8.280 -5.896 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.363 -7.075 -6.453 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.113 -8.749 -6.962 1.00 0.00 C ATOM 0 H LEU A 22 -3.038 -9.031 -3.130 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.772 -10.579 -4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.227 -8.968 -5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.838 -9.923 -6.456 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.651 -8.007 -4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.071 -6.284 -6.700 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.658 -6.710 -5.706 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.820 -7.369 -7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.802 -7.938 -7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.572 -9.039 -7.862 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.674 -9.604 -6.585 1.00 0.00 H new ATOM 378 N SER A 23 -1.921 -12.065 -4.079 1.00 0.00 N ATOM 379 CA SER A 23 -1.238 -13.362 -4.095 1.00 0.00 C ATOM 380 C SER A 23 -2.011 -14.423 -3.298 1.00 0.00 C ATOM 381 O SER A 23 -2.311 -15.492 -3.833 1.00 0.00 O ATOM 382 CB SER A 23 0.197 -13.206 -3.583 1.00 0.00 C ATOM 383 OG SER A 23 0.920 -14.409 -3.790 1.00 0.00 O ATOM 0 H SER A 23 -1.452 -11.371 -3.497 1.00 0.00 H new ATOM 0 HA SER A 23 -1.199 -13.715 -5.126 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.689 -12.383 -4.101 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.188 -12.955 -2.522 1.00 0.00 H new ATOM 0 HG SER A 23 1.837 -14.300 -3.462 1.00 0.00 H new ATOM 389 N ILE A 24 -2.400 -14.138 -2.044 1.00 0.00 N ATOM 390 CA ILE A 24 -3.140 -15.099 -1.205 1.00 0.00 C ATOM 391 C ILE A 24 -4.537 -15.435 -1.765 1.00 0.00 C ATOM 392 O ILE A 24 -4.978 -16.577 -1.640 1.00 0.00 O ATOM 393 CB ILE A 24 -3.178 -14.645 0.275 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.400 -15.845 1.222 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.247 -13.574 0.514 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.190 -15.505 2.705 1.00 0.00 C ATOM 0 H ILE A 24 -2.214 -13.246 -1.586 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.587 -16.038 -1.236 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.206 -14.204 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.413 -16.223 1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.719 -16.649 0.942 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.241 -13.282 1.564 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.034 -12.703 -0.106 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.227 -13.974 0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.363 -16.395 3.310 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.169 -15.155 2.857 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.889 -14.723 3.002 1.00 0.00 H new ATOM 408 N LYS A 25 -5.220 -14.501 -2.454 1.00 0.00 N ATOM 409 CA LYS A 25 -6.516 -14.759 -3.114 1.00 0.00 C ATOM 410 C LYS A 25 -6.464 -15.882 -4.159 1.00 0.00 C ATOM 411 O LYS A 25 -7.457 -16.592 -4.332 1.00 0.00 O ATOM 412 CB LYS A 25 -7.081 -13.468 -3.735 1.00 0.00 C ATOM 413 CG LYS A 25 -7.891 -12.650 -2.716 1.00 0.00 C ATOM 414 CD LYS A 25 -8.787 -11.582 -3.364 1.00 0.00 C ATOM 415 CE LYS A 25 -8.001 -10.551 -4.186 1.00 0.00 C ATOM 416 NZ LYS A 25 -8.866 -9.408 -4.581 1.00 0.00 N ATOM 0 H LYS A 25 -4.888 -13.543 -2.569 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.187 -15.106 -2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.261 -12.861 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.716 -13.721 -4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.512 -13.327 -2.129 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.204 -12.165 -2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.516 -12.072 -4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.347 -11.065 -2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.155 -10.186 -3.604 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.593 -11.027 -5.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.309 -8.727 -5.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.660 -9.756 -5.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.235 -8.941 -3.728 1.00 0.00 H new ATOM 430 N LYS A 26 -5.321 -16.078 -4.832 1.00 0.00 N ATOM 431 CA LYS A 26 -5.110 -17.189 -5.785 1.00 0.00 C ATOM 432 C LYS A 26 -4.982 -18.570 -5.117 1.00 0.00 C ATOM 433 O LYS A 26 -5.207 -19.573 -5.801 1.00 0.00 O ATOM 434 CB LYS A 26 -3.879 -16.918 -6.668 1.00 0.00 C ATOM 435 CG LYS A 26 -4.109 -15.740 -7.624 1.00 0.00 C ATOM 436 CD LYS A 26 -2.876 -15.496 -8.510 1.00 0.00 C ATOM 437 CE LYS A 26 -2.950 -14.132 -9.207 1.00 0.00 C ATOM 438 NZ LYS A 26 -2.661 -13.016 -8.266 1.00 0.00 N ATOM 0 H LYS A 26 -4.509 -15.469 -4.733 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.010 -17.226 -6.399 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.017 -16.709 -6.035 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.642 -17.812 -7.244 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.977 -15.941 -8.251 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.332 -14.840 -7.050 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.973 -15.547 -7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.802 -16.285 -9.258 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.238 -14.106 -10.032 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.942 -13.997 -9.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.009 -12.123 -8.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.137 -13.195 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.635 -12.949 -8.111 1.00 0.00 H new