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 2.543 16.608 8.222 1.00 0.00 N ATOM 26 CA LYS A 2 2.974 15.189 8.133 1.00 0.00 C ATOM 27 C LYS A 2 1.927 14.246 7.518 1.00 0.00 C ATOM 28 O LYS A 2 2.294 13.338 6.775 1.00 0.00 O ATOM 29 CB LYS A 2 3.431 14.658 9.507 1.00 0.00 C ATOM 30 CG LYS A 2 4.475 15.555 10.202 1.00 0.00 C ATOM 31 CD LYS A 2 5.549 14.769 10.979 1.00 0.00 C ATOM 32 CE LYS A 2 6.891 14.678 10.231 1.00 0.00 C ATOM 33 NZ LYS A 2 6.802 13.932 8.947 1.00 0.00 N ATOM 0 HA LYS A 2 3.818 15.192 7.444 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.561 14.559 10.156 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.850 13.660 9.380 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.964 16.176 9.452 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.962 16.229 10.889 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.711 15.245 11.946 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.181 13.762 11.177 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.257 15.685 10.033 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.625 14.193 10.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.738 13.907 8.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.481 12.960 9.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.125 14.406 8.316 1.00 0.00 H new ATOM 47 N LYS A 3 0.631 14.480 7.760 1.00 0.00 N ATOM 48 CA LYS A 3 -0.479 13.692 7.187 1.00 0.00 C ATOM 49 C LYS A 3 -0.449 13.661 5.653 1.00 0.00 C ATOM 50 O LYS A 3 -0.521 12.587 5.060 1.00 0.00 O ATOM 51 CB LYS A 3 -1.821 14.201 7.748 1.00 0.00 C ATOM 52 CG LYS A 3 -2.946 13.178 7.527 1.00 0.00 C ATOM 53 CD LYS A 3 -4.244 13.589 8.243 1.00 0.00 C ATOM 54 CE LYS A 3 -5.056 12.343 8.618 1.00 0.00 C ATOM 55 NZ LYS A 3 -6.312 12.694 9.334 1.00 0.00 N ATOM 0 H LYS A 3 0.314 15.234 8.369 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.356 12.653 7.492 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.717 14.405 8.814 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.084 15.143 7.267 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.138 13.074 6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.625 12.201 7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.008 14.162 9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.836 14.237 7.597 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.297 11.782 7.715 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.450 11.690 9.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.832 11.825 9.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.081 13.207 10.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.902 13.296 8.725 1.00 0.00 H new ATOM 69 N LEU A 4 -0.269 14.821 5.012 1.00 0.00 N ATOM 70 CA LEU A 4 -0.110 14.954 3.556 1.00 0.00 C ATOM 71 C LEU A 4 1.113 14.181 3.038 1.00 0.00 C ATOM 72 O LEU A 4 1.012 13.494 2.024 1.00 0.00 O ATOM 73 CB LEU A 4 -0.015 16.446 3.167 1.00 0.00 C ATOM 74 CG LEU A 4 -1.336 17.041 2.649 1.00 0.00 C ATOM 75 CD1 LEU A 4 -2.437 17.055 3.711 1.00 0.00 C ATOM 76 CD2 LEU A 4 -1.098 18.481 2.188 1.00 0.00 C ATOM 0 H LEU A 4 -0.229 15.715 5.501 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.990 14.517 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.314 17.017 4.035 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.750 16.563 2.400 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.668 16.407 1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.345 17.485 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.638 16.036 4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.114 17.654 4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.033 18.905 1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.735 19.076 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.357 18.489 1.389 1.00 0.00 H new ATOM 88 N PHE A 5 2.249 14.241 3.740 1.00 0.00 N ATOM 89 CA PHE A 5 3.442 13.456 3.393 1.00 0.00 C ATOM 90 C PHE A 5 3.133 11.950 3.360 1.00 0.00 C ATOM 91 O PHE A 5 3.443 11.269 2.380 1.00 0.00 O ATOM 92 CB PHE A 5 4.582 13.778 4.369 1.00 0.00 C ATOM 93 CG PHE A 5 5.933 13.265 3.911 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.287 11.915 4.106 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.836 14.139 3.278 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.539 11.444 3.670 1.00 0.00 C ATOM 97 CE2 PHE A 5 8.091 13.670 2.850 1.00 0.00 C ATOM 98 CZ PHE A 5 8.442 12.322 3.043 1.00 0.00 C ATOM 0 H PHE A 5 2.369 14.832 4.562 1.00 0.00 H new ATOM 0 HA PHE A 5 3.761 13.734 2.388 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.639 14.858 4.505 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.349 13.346 5.342 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.596 11.241 4.591 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.565 15.172 3.120 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.807 10.408 3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.786 14.346 2.373 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.404 11.961 2.710 1.00 0.00 H new ATOM 108 N ILE A 6 2.475 11.438 4.408 1.00 0.00 N ATOM 109 CA ILE A 6 2.029 10.040 4.526 1.00 0.00 C ATOM 110 C ILE A 6 1.080 9.657 3.374 1.00 0.00 C ATOM 111 O ILE A 6 1.210 8.562 2.829 1.00 0.00 O ATOM 112 CB ILE A 6 1.431 9.778 5.930 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.512 9.988 7.022 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.872 8.346 6.047 1.00 0.00 C ATOM 115 CD1 ILE A 6 1.930 10.219 8.422 1.00 0.00 C ATOM 0 H ILE A 6 2.230 12.001 5.223 1.00 0.00 H new ATOM 0 HA ILE A 6 2.893 9.383 4.428 1.00 0.00 H new ATOM 0 HB ILE A 6 0.614 10.485 6.074 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.165 9.116 7.048 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.132 10.842 6.749 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.460 8.197 7.045 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.087 8.200 5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.673 7.627 5.874 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.742 10.358 9.135 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.300 11.108 8.412 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.334 9.355 8.715 1.00 0.00 H new ATOM 127 N MET A 7 0.175 10.550 2.941 1.00 0.00 N ATOM 128 CA MET A 7 -0.693 10.298 1.776 1.00 0.00 C ATOM 129 C MET A 7 0.113 10.055 0.485 1.00 0.00 C ATOM 130 O MET A 7 -0.225 9.153 -0.285 1.00 0.00 O ATOM 131 CB MET A 7 -1.695 11.440 1.529 1.00 0.00 C ATOM 132 CG MET A 7 -2.724 11.642 2.646 1.00 0.00 C ATOM 133 SD MET A 7 -4.230 12.482 2.079 1.00 0.00 S ATOM 134 CE MET A 7 -5.058 12.765 3.666 1.00 0.00 C ATOM 0 H MET A 7 0.024 11.457 3.382 1.00 0.00 H new ATOM 0 HA MET A 7 -1.246 9.392 2.026 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.140 12.368 1.392 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.225 11.245 0.597 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.992 10.672 3.066 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.271 12.223 3.449 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.006 13.276 3.496 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.244 11.809 4.155 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.423 13.381 4.303 1.00 0.00 H new ATOM 144 N ILE A 8 1.183 10.828 0.248 1.00 0.00 N ATOM 145 CA ILE A 8 2.046 10.705 -0.943 1.00 0.00 C ATOM 146 C ILE A 8 2.773 9.352 -0.949 1.00 0.00 C ATOM 147 O ILE A 8 2.666 8.593 -1.915 1.00 0.00 O ATOM 148 CB ILE A 8 3.054 11.882 -1.031 1.00 0.00 C ATOM 149 CG1 ILE A 8 2.309 13.229 -1.160 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.999 11.706 -2.237 1.00 0.00 C ATOM 151 CD1 ILE A 8 3.196 14.459 -0.928 1.00 0.00 C ATOM 0 H ILE A 8 1.480 11.567 0.885 1.00 0.00 H new ATOM 0 HA ILE A 8 1.409 10.751 -1.826 1.00 0.00 H new ATOM 0 HB ILE A 8 3.643 11.882 -0.114 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.868 13.294 -2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.487 13.247 -0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.696 12.543 -2.278 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.555 10.775 -2.130 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.414 11.676 -3.156 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.598 15.364 -1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.617 14.420 0.077 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.004 14.468 -1.659 1.00 0.00 H new ATOM 163 N VAL A 9 3.482 9.020 0.138 1.00 0.00 N ATOM 164 CA VAL A 9 4.236 7.751 0.244 1.00 0.00 C ATOM 165 C VAL A 9 3.332 6.516 0.328 1.00 0.00 C ATOM 166 O VAL A 9 3.723 5.436 -0.118 1.00 0.00 O ATOM 167 CB VAL A 9 5.253 7.755 1.403 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.309 8.848 1.194 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.626 7.936 2.784 1.00 0.00 C ATOM 0 H VAL A 9 3.553 9.613 0.965 1.00 0.00 H new ATOM 0 HA VAL A 9 4.795 7.682 -0.689 1.00 0.00 H new ATOM 0 HB VAL A 9 5.709 6.765 1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.017 8.833 2.023 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.841 8.666 0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.821 9.822 1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.408 7.927 3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.095 8.887 2.821 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.926 7.123 2.975 1.00 0.00 H new ATOM 179 N GLY A 10 2.100 6.672 0.825 1.00 0.00 N ATOM 180 CA GLY A 10 1.083 5.622 0.926 1.00 0.00 C ATOM 181 C GLY A 10 0.705 4.990 -0.418 1.00 0.00 C ATOM 182 O GLY A 10 0.336 3.816 -0.453 1.00 0.00 O ATOM 0 H GLY A 10 1.772 7.570 1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.447 4.841 1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.187 6.041 1.384 1.00 0.00 H new ATOM 186 N GLY A 11 0.831 5.727 -1.527 1.00 0.00 N ATOM 187 CA GLY A 11 0.603 5.207 -2.881 1.00 0.00 C ATOM 188 C GLY A 11 1.670 4.173 -3.265 1.00 0.00 C ATOM 189 O GLY A 11 1.345 3.043 -3.637 1.00 0.00 O ATOM 0 H GLY A 11 1.097 6.712 -1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.386 4.751 -2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.616 6.029 -3.596 1.00 0.00 H new ATOM 193 N LEU A 12 2.948 4.545 -3.126 1.00 0.00 N ATOM 194 CA LEU A 12 4.110 3.682 -3.340 1.00 0.00 C ATOM 195 C LEU A 12 4.130 2.447 -2.423 1.00 0.00 C ATOM 196 O LEU A 12 4.199 1.317 -2.907 1.00 0.00 O ATOM 197 CB LEU A 12 5.402 4.524 -3.193 1.00 0.00 C ATOM 198 CG LEU A 12 6.356 4.430 -4.393 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.746 2.987 -4.717 1.00 0.00 C ATOM 200 CD2 LEU A 12 5.736 5.116 -5.613 1.00 0.00 C ATOM 0 H LEU A 12 3.208 5.492 -2.851 1.00 0.00 H new ATOM 0 HA LEU A 12 4.046 3.282 -4.352 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.127 5.568 -3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.932 4.202 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 12 7.276 4.948 -4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.421 2.976 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.245 2.543 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.850 2.413 -4.954 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.421 5.044 -6.458 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.795 4.628 -5.866 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.551 6.166 -5.385 1.00 0.00 H new ATOM 278 N ILE A 17 1.283 -3.994 -0.044 1.00 0.00 N ATOM 279 CA ILE A 17 0.023 -4.438 0.570 1.00 0.00 C ATOM 280 C ILE A 17 -0.864 -5.098 -0.496 1.00 0.00 C ATOM 281 O ILE A 17 -1.349 -6.210 -0.297 1.00 0.00 O ATOM 282 CB ILE A 17 -0.672 -3.246 1.273 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.194 -2.700 2.438 1.00 0.00 C ATOM 284 CG2 ILE A 17 -2.056 -3.642 1.819 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.006 -1.197 2.666 1.00 0.00 C ATOM 0 HA ILE A 17 0.221 -5.187 1.337 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.797 -2.467 0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.053 -3.239 3.353 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.245 -2.895 2.227 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.515 -2.781 2.306 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.690 -3.975 0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.944 -4.451 2.541 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.624 -0.867 3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.267 -0.652 1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.051 -1.001 2.906 1.00 0.00 H new ATOM 297 N VAL A 18 -1.015 -4.458 -1.661 1.00 0.00 N ATOM 298 CA VAL A 18 -1.743 -5.002 -2.820 1.00 0.00 C ATOM 299 C VAL A 18 -1.175 -6.357 -3.269 1.00 0.00 C ATOM 300 O VAL A 18 -1.947 -7.278 -3.533 1.00 0.00 O ATOM 301 CB VAL A 18 -1.777 -3.979 -3.977 1.00 0.00 C ATOM 302 CG1 VAL A 18 -2.387 -4.547 -5.266 1.00 0.00 C ATOM 303 CG2 VAL A 18 -2.617 -2.749 -3.601 1.00 0.00 C ATOM 0 H VAL A 18 -0.628 -3.530 -1.831 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.772 -5.185 -2.509 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.733 -3.717 -4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.382 -3.779 -6.040 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.800 -5.403 -5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.413 -4.863 -5.075 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.624 -2.045 -4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.638 -3.060 -3.380 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.186 -2.268 -2.723 1.00 0.00 H new ATOM 313 N PHE A 19 0.153 -6.524 -3.305 1.00 0.00 N ATOM 314 CA PHE A 19 0.808 -7.798 -3.641 1.00 0.00 C ATOM 315 C PHE A 19 0.452 -8.920 -2.647 1.00 0.00 C ATOM 316 O PHE A 19 0.103 -10.030 -3.058 1.00 0.00 O ATOM 317 CB PHE A 19 2.335 -7.614 -3.736 1.00 0.00 C ATOM 318 CG PHE A 19 2.963 -8.215 -4.983 1.00 0.00 C ATOM 319 CD1 PHE A 19 2.764 -9.572 -5.306 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.753 -7.411 -5.829 1.00 0.00 C ATOM 321 CE1 PHE A 19 3.335 -10.116 -6.470 1.00 0.00 C ATOM 322 CE2 PHE A 19 4.332 -7.958 -6.988 1.00 0.00 C ATOM 323 CZ PHE A 19 4.121 -9.309 -7.311 1.00 0.00 C ATOM 0 H PHE A 19 0.811 -5.772 -3.100 1.00 0.00 H new ATOM 0 HA PHE A 19 0.430 -8.107 -4.616 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.563 -6.549 -3.706 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.798 -8.064 -2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.170 -10.197 -4.656 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.914 -6.371 -5.586 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.170 -11.154 -6.718 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.940 -7.339 -7.631 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.562 -9.727 -8.204 1.00 0.00 H new ATOM 333 N ALA A 20 0.501 -8.633 -1.341 1.00 0.00 N ATOM 334 CA ALA A 20 0.095 -9.564 -0.287 1.00 0.00 C ATOM 335 C ALA A 20 -1.384 -9.986 -0.417 1.00 0.00 C ATOM 336 O ALA A 20 -1.701 -11.175 -0.331 1.00 0.00 O ATOM 337 CB ALA A 20 0.394 -8.922 1.074 1.00 0.00 C ATOM 0 H ALA A 20 0.828 -7.735 -0.984 1.00 0.00 H new ATOM 0 HA ALA A 20 0.668 -10.486 -0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.097 -9.604 1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.461 -8.715 1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.164 -7.990 1.167 1.00 0.00 H new ATOM 343 N VAL A 21 -2.284 -9.030 -0.684 1.00 0.00 N ATOM 344 CA VAL A 21 -3.715 -9.284 -0.943 1.00 0.00 C ATOM 345 C VAL A 21 -3.916 -10.141 -2.206 1.00 0.00 C ATOM 346 O VAL A 21 -4.719 -11.074 -2.193 1.00 0.00 O ATOM 347 CB VAL A 21 -4.509 -7.962 -1.013 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.982 -8.171 -1.389 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.503 -7.246 0.347 1.00 0.00 C ATOM 0 H VAL A 21 -2.038 -8.041 -0.728 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.109 -9.857 -0.104 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.013 -7.370 -1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.489 -7.207 -1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.044 -8.648 -2.367 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.461 -8.807 -0.645 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.069 -6.317 0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.960 -7.889 1.099 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.476 -7.023 0.636 1.00 0.00 H new ATOM 359 N LEU A 22 -3.172 -9.889 -3.287 1.00 0.00 N ATOM 360 CA LEU A 22 -3.206 -10.711 -4.506 1.00 0.00 C ATOM 361 C LEU A 22 -2.767 -12.161 -4.242 1.00 0.00 C ATOM 362 O LEU A 22 -3.400 -13.098 -4.733 1.00 0.00 O ATOM 363 CB LEU A 22 -2.335 -10.061 -5.601 1.00 0.00 C ATOM 364 CG LEU A 22 -3.144 -9.169 -6.558 1.00 0.00 C ATOM 365 CD1 LEU A 22 -2.207 -8.270 -7.363 1.00 0.00 C ATOM 366 CD2 LEU A 22 -3.951 -10.016 -7.550 1.00 0.00 C ATOM 0 H LEU A 22 -2.524 -9.104 -3.344 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.239 -10.755 -4.850 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.553 -9.465 -5.130 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.838 -10.843 -6.175 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.821 -8.569 -5.949 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.793 -7.644 -8.036 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.637 -7.637 -6.683 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.522 -8.887 -7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.514 -9.360 -8.215 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.272 -10.633 -8.138 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.642 -10.657 -7.003 1.00 0.00 H new ATOM 378 N SER A 23 -1.714 -12.358 -3.443 1.00 0.00 N ATOM 379 CA SER A 23 -1.235 -13.685 -3.036 1.00 0.00 C ATOM 380 C SER A 23 -2.254 -14.440 -2.173 1.00 0.00 C ATOM 381 O SER A 23 -2.566 -15.593 -2.476 1.00 0.00 O ATOM 382 CB SER A 23 0.103 -13.570 -2.300 1.00 0.00 C ATOM 383 OG SER A 23 1.130 -13.180 -3.198 1.00 0.00 O ATOM 0 H SER A 23 -1.163 -11.592 -3.055 1.00 0.00 H new ATOM 0 HA SER A 23 -1.096 -14.265 -3.949 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.020 -12.841 -1.494 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.356 -14.526 -1.841 1.00 0.00 H new ATOM 0 HG SER A 23 1.979 -13.109 -2.713 1.00 0.00 H new ATOM 389 N ILE A 24 -2.812 -13.818 -1.124 1.00 0.00 N ATOM 390 CA ILE A 24 -3.812 -14.483 -0.266 1.00 0.00 C ATOM 391 C ILE A 24 -5.126 -14.785 -1.016 1.00 0.00 C ATOM 392 O ILE A 24 -5.757 -15.806 -0.749 1.00 0.00 O ATOM 393 CB ILE A 24 -4.028 -13.712 1.060 1.00 0.00 C ATOM 394 CG1 ILE A 24 -4.570 -14.655 2.156 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.954 -12.505 0.886 1.00 0.00 C ATOM 396 CD1 ILE A 24 -4.463 -14.073 3.573 1.00 0.00 C ATOM 0 H ILE A 24 -2.592 -12.861 -0.848 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.406 -15.457 0.008 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.055 -13.330 1.370 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.614 -14.883 1.944 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.023 -15.597 2.117 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.074 -11.998 1.843 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.521 -11.815 0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.927 -12.842 0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.862 -14.789 4.291 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.417 -13.870 3.805 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.033 -13.146 3.630 1.00 0.00 H new ATOM 408 N LYS A 25 -5.516 -13.966 -2.009 1.00 0.00 N ATOM 409 CA LYS A 25 -6.696 -14.198 -2.867 1.00 0.00 C ATOM 410 C LYS A 25 -6.629 -15.501 -3.675 1.00 0.00 C ATOM 411 O LYS A 25 -7.674 -16.088 -3.967 1.00 0.00 O ATOM 412 CB LYS A 25 -6.914 -12.983 -3.794 1.00 0.00 C ATOM 413 CG LYS A 25 -7.829 -11.930 -3.146 1.00 0.00 C ATOM 414 CD LYS A 25 -9.309 -12.331 -3.280 1.00 0.00 C ATOM 415 CE LYS A 25 -10.188 -11.537 -2.309 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.616 -11.935 -2.428 1.00 0.00 N ATOM 0 H LYS A 25 -5.013 -13.110 -2.243 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.551 -14.314 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.952 -12.531 -4.034 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.352 -13.317 -4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.572 -11.818 -2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.666 -10.961 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.644 -12.158 -4.303 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.419 -13.398 -3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.846 -11.701 -1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.087 -10.471 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.188 -11.381 -1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.947 -11.755 -3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.713 -12.947 -2.211 1.00 0.00 H new ATOM 430 N LYS A 26 -5.423 -15.982 -4.006 1.00 0.00 N ATOM 431 CA LYS A 26 -5.175 -17.270 -4.687 1.00 0.00 C ATOM 432 C LYS A 26 -5.274 -18.492 -3.753 1.00 0.00 C ATOM 433 O LYS A 26 -5.347 -19.617 -4.254 1.00 0.00 O ATOM 434 CB LYS A 26 -3.777 -17.243 -5.337 1.00 0.00 C ATOM 435 CG LYS A 26 -3.607 -16.214 -6.470 1.00 0.00 C ATOM 436 CD LYS A 26 -3.997 -16.773 -7.847 1.00 0.00 C ATOM 437 CE LYS A 26 -3.691 -15.729 -8.929 1.00 0.00 C ATOM 438 NZ LYS A 26 -4.141 -16.176 -10.274 1.00 0.00 N ATOM 0 H LYS A 26 -4.563 -15.473 -3.803 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.959 -17.382 -5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.037 -17.036 -4.564 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.557 -18.235 -5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.217 -15.337 -6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.570 -15.881 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.446 -17.692 -8.047 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.057 -17.027 -7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.182 -14.789 -8.676 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.619 -15.533 -8.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.916 -15.443 -10.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.654 -17.059 -10.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.168 -16.339 -10.260 1.00 0.00 H new