USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 263 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 1 LYS N :NH3+ -161:sc=-0.00715 (180deg=-0.209) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.591 20.094 6.623 1.00 0.00 N ATOM 2 CA LYS A 1 3.506 19.251 5.387 1.00 0.00 C ATOM 3 C LYS A 1 3.428 17.723 5.638 1.00 0.00 C ATOM 4 O LYS A 1 3.317 16.965 4.671 1.00 0.00 O ATOM 5 CB LYS A 1 4.652 19.617 4.404 1.00 0.00 C ATOM 6 CG LYS A 1 4.476 21.007 3.752 1.00 0.00 C ATOM 7 CD LYS A 1 3.515 21.012 2.543 1.00 0.00 C ATOM 8 CE LYS A 1 4.225 21.331 1.215 1.00 0.00 C ATOM 9 NZ LYS A 1 5.189 20.272 0.808 1.00 0.00 N ATOM 0 H1 LYS A 1 3.319 21.072 6.396 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.947 19.715 7.347 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.566 20.081 6.986 1.00 0.00 H new ATOM 0 HA LYS A 1 2.546 19.493 4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.602 19.591 4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.706 18.860 3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.105 21.705 4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.451 21.373 3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.031 20.038 2.466 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.728 21.746 2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.479 21.458 0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.753 22.280 1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.638 20.538 -0.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.919 20.167 1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.685 19.370 0.690 1.00 0.00 H new ATOM 25 N LYS A 2 3.425 17.219 6.890 1.00 0.00 N ATOM 26 CA LYS A 2 3.425 15.768 7.213 1.00 0.00 C ATOM 27 C LYS A 2 2.202 15.015 6.679 1.00 0.00 C ATOM 28 O LYS A 2 2.365 13.978 6.043 1.00 0.00 O ATOM 29 CB LYS A 2 3.585 15.545 8.734 1.00 0.00 C ATOM 30 CG LYS A 2 4.877 16.134 9.329 1.00 0.00 C ATOM 31 CD LYS A 2 6.159 15.508 8.757 1.00 0.00 C ATOM 32 CE LYS A 2 7.384 16.282 9.260 1.00 0.00 C ATOM 33 NZ LYS A 2 8.471 16.315 8.244 1.00 0.00 N ATOM 0 H LYS A 2 3.422 17.813 7.719 1.00 0.00 H new ATOM 0 HA LYS A 2 4.286 15.346 6.695 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.729 15.986 9.246 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.561 14.474 8.937 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.894 17.208 9.146 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.866 15.995 10.410 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.229 14.463 9.057 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.128 15.525 7.668 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.092 17.301 9.513 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.755 15.820 10.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.282 16.847 8.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.767 15.343 8.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.124 16.778 7.380 1.00 0.00 H new ATOM 47 N LYS A 3 0.991 15.553 6.869 1.00 0.00 N ATOM 48 CA LYS A 3 -0.280 14.976 6.375 1.00 0.00 C ATOM 49 C LYS A 3 -0.255 14.668 4.864 1.00 0.00 C ATOM 50 O LYS A 3 -0.695 13.602 4.436 1.00 0.00 O ATOM 51 CB LYS A 3 -1.455 15.884 6.804 1.00 0.00 C ATOM 52 CG LYS A 3 -1.551 17.204 6.013 1.00 0.00 C ATOM 53 CD LYS A 3 -2.376 18.303 6.699 1.00 0.00 C ATOM 54 CE LYS A 3 -1.576 18.987 7.818 1.00 0.00 C ATOM 55 NZ LYS A 3 -2.210 20.262 8.249 1.00 0.00 N ATOM 0 H LYS A 3 0.857 16.424 7.383 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.424 14.000 6.838 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.388 15.333 6.685 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.354 16.115 7.864 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.543 17.581 5.837 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.988 16.996 5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.681 19.045 5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.288 17.871 7.113 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.496 18.314 8.672 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.562 19.184 7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.642 20.694 9.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.263 20.914 7.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.169 20.071 8.603 1.00 0.00 H new ATOM 69 N LEU A 4 0.327 15.576 4.075 1.00 0.00 N ATOM 70 CA LEU A 4 0.557 15.447 2.632 1.00 0.00 C ATOM 71 C LEU A 4 1.614 14.377 2.320 1.00 0.00 C ATOM 72 O LEU A 4 1.377 13.515 1.476 1.00 0.00 O ATOM 73 CB LEU A 4 0.966 16.821 2.054 1.00 0.00 C ATOM 74 CG LEU A 4 -0.175 17.562 1.332 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.388 17.823 2.228 1.00 0.00 C ATOM 76 CD2 LEU A 4 0.331 18.914 0.825 1.00 0.00 C ATOM 0 H LEU A 4 0.667 16.464 4.443 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.369 15.121 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.337 17.448 2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.792 16.679 1.357 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.491 16.914 0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.155 18.348 1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.787 16.874 2.585 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.087 18.434 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.478 19.437 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.675 19.513 1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.156 18.756 0.131 1.00 0.00 H new ATOM 88 N PHE A 5 2.758 14.394 3.010 1.00 0.00 N ATOM 89 CA PHE A 5 3.814 13.392 2.826 1.00 0.00 C ATOM 90 C PHE A 5 3.302 11.964 3.078 1.00 0.00 C ATOM 91 O PHE A 5 3.481 11.089 2.228 1.00 0.00 O ATOM 92 CB PHE A 5 5.017 13.723 3.717 1.00 0.00 C ATOM 93 CG PHE A 5 6.228 12.861 3.409 1.00 0.00 C ATOM 94 CD1 PHE A 5 7.089 13.219 2.354 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.474 11.685 4.144 1.00 0.00 C ATOM 96 CE1 PHE A 5 8.192 12.406 2.037 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.578 10.874 3.826 1.00 0.00 C ATOM 98 CZ PHE A 5 8.438 11.234 2.772 1.00 0.00 C ATOM 0 H PHE A 5 2.979 15.101 3.711 1.00 0.00 H new ATOM 0 HA PHE A 5 4.135 13.428 1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.281 14.773 3.589 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.738 13.590 4.762 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.902 14.119 1.787 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.814 11.406 4.952 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.851 12.683 1.227 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.766 9.973 4.392 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.286 10.611 2.528 1.00 0.00 H new ATOM 108 N ILE A 6 2.613 11.744 4.206 1.00 0.00 N ATOM 109 CA ILE A 6 1.999 10.459 4.583 1.00 0.00 C ATOM 110 C ILE A 6 0.988 9.993 3.520 1.00 0.00 C ATOM 111 O ILE A 6 0.934 8.803 3.221 1.00 0.00 O ATOM 112 CB ILE A 6 1.373 10.523 6.001 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.443 10.846 7.073 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.700 9.182 6.361 1.00 0.00 C ATOM 115 CD1 ILE A 6 1.848 11.274 8.423 1.00 0.00 C ATOM 0 H ILE A 6 2.462 12.474 4.902 1.00 0.00 H new ATOM 0 HA ILE A 6 2.789 9.709 4.623 1.00 0.00 H new ATOM 0 HB ILE A 6 0.627 11.318 5.988 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.071 9.968 7.224 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.090 11.641 6.702 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.267 9.248 7.359 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.086 8.964 5.638 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.443 8.385 6.340 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.654 11.485 9.126 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.243 12.170 8.286 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.224 10.471 8.817 1.00 0.00 H new ATOM 127 N MET A 7 0.221 10.900 2.898 1.00 0.00 N ATOM 128 CA MET A 7 -0.691 10.551 1.798 1.00 0.00 C ATOM 129 C MET A 7 0.048 10.015 0.557 1.00 0.00 C ATOM 130 O MET A 7 -0.387 9.018 -0.022 1.00 0.00 O ATOM 131 CB MET A 7 -1.580 11.749 1.419 1.00 0.00 C ATOM 132 CG MET A 7 -2.818 11.891 2.318 1.00 0.00 C ATOM 133 SD MET A 7 -4.404 11.452 1.534 1.00 0.00 S ATOM 134 CE MET A 7 -4.271 9.650 1.334 1.00 0.00 C ATOM 0 H MET A 7 0.215 11.891 3.141 1.00 0.00 H new ATOM 0 HA MET A 7 -1.323 9.743 2.166 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.990 12.664 1.477 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.901 11.642 0.383 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.681 11.264 3.199 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.877 12.922 2.667 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.178 9.268 0.866 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.412 9.416 0.705 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.142 9.184 2.311 1.00 0.00 H new ATOM 144 N ILE A 8 1.165 10.638 0.155 1.00 0.00 N ATOM 145 CA ILE A 8 1.962 10.209 -1.011 1.00 0.00 C ATOM 146 C ILE A 8 2.594 8.830 -0.764 1.00 0.00 C ATOM 147 O ILE A 8 2.395 7.903 -1.553 1.00 0.00 O ATOM 148 CB ILE A 8 3.044 11.257 -1.377 1.00 0.00 C ATOM 149 CG1 ILE A 8 2.411 12.628 -1.711 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.879 10.764 -2.575 1.00 0.00 C ATOM 151 CD1 ILE A 8 3.429 13.774 -1.792 1.00 0.00 C ATOM 0 H ILE A 8 1.545 11.457 0.629 1.00 0.00 H new ATOM 0 HA ILE A 8 1.285 10.126 -1.861 1.00 0.00 H new ATOM 0 HB ILE A 8 3.692 11.382 -0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.885 12.553 -2.663 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.666 12.869 -0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.635 11.509 -2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.366 9.824 -2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.227 10.610 -3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.912 14.704 -2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.938 13.877 -0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.161 13.556 -2.570 1.00 0.00 H new ATOM 163 N VAL A 9 3.326 8.672 0.346 1.00 0.00 N ATOM 164 CA VAL A 9 3.994 7.401 0.696 1.00 0.00 C ATOM 165 C VAL A 9 2.995 6.293 1.044 1.00 0.00 C ATOM 166 O VAL A 9 3.222 5.138 0.692 1.00 0.00 O ATOM 167 CB VAL A 9 5.043 7.565 1.815 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.135 8.553 1.388 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.450 7.989 3.160 1.00 0.00 C ATOM 0 H VAL A 9 3.475 9.416 1.028 1.00 0.00 H new ATOM 0 HA VAL A 9 4.527 7.095 -0.204 1.00 0.00 H new ATOM 0 HB VAL A 9 5.474 6.576 1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.866 8.656 2.190 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.630 8.182 0.491 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.686 9.524 1.180 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.248 8.084 3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.944 8.948 3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.735 7.238 3.495 1.00 0.00 H new ATOM 179 N GLY A 10 1.863 6.632 1.666 1.00 0.00 N ATOM 180 CA GLY A 10 0.801 5.702 2.066 1.00 0.00 C ATOM 181 C GLY A 10 0.200 4.911 0.901 1.00 0.00 C ATOM 182 O GLY A 10 -0.132 3.739 1.069 1.00 0.00 O ATOM 0 H GLY A 10 1.652 7.598 1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.201 5.002 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.007 6.262 2.560 1.00 0.00 H new ATOM 186 N GLY A 11 0.098 5.519 -0.286 1.00 0.00 N ATOM 187 CA GLY A 11 -0.359 4.845 -1.507 1.00 0.00 C ATOM 188 C GLY A 11 0.637 3.774 -1.967 1.00 0.00 C ATOM 189 O GLY A 11 0.292 2.597 -2.083 1.00 0.00 O ATOM 0 H GLY A 11 0.332 6.502 -0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.331 4.386 -1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.495 5.580 -2.300 1.00 0.00 H new ATOM 193 N LEU A 12 1.893 4.178 -2.190 1.00 0.00 N ATOM 194 CA LEU A 12 2.999 3.316 -2.619 1.00 0.00 C ATOM 195 C LEU A 12 3.289 2.155 -1.649 1.00 0.00 C ATOM 196 O LEU A 12 3.346 0.992 -2.054 1.00 0.00 O ATOM 197 CB LEU A 12 4.254 4.196 -2.835 1.00 0.00 C ATOM 198 CG LEU A 12 4.884 4.080 -4.230 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.259 2.636 -4.567 1.00 0.00 C ATOM 200 CD2 LEU A 12 3.956 4.653 -5.303 1.00 0.00 C ATOM 0 H LEU A 12 2.177 5.151 -2.072 1.00 0.00 H new ATOM 0 HA LEU A 12 2.707 2.836 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.986 5.238 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.002 3.928 -2.089 1.00 0.00 H new ATOM 0 HG LEU A 12 5.802 4.668 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.701 2.598 -5.562 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.978 2.267 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.365 2.013 -4.543 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.428 4.558 -6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.014 4.105 -5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.764 5.705 -5.094 1.00 0.00 H new ATOM 212 N VAL A 13 3.458 2.464 -0.361 1.00 0.00 N ATOM 213 CA VAL A 13 3.656 1.487 0.728 1.00 0.00 C ATOM 214 C VAL A 13 2.424 0.586 0.901 1.00 0.00 C ATOM 215 O VAL A 13 2.565 -0.621 1.099 1.00 0.00 O ATOM 216 CB VAL A 13 4.023 2.201 2.047 1.00 0.00 C ATOM 217 CG1 VAL A 13 4.186 1.224 3.220 1.00 0.00 C ATOM 218 CG2 VAL A 13 5.354 2.959 1.915 1.00 0.00 C ATOM 0 H VAL A 13 3.462 3.429 -0.031 1.00 0.00 H new ATOM 0 HA VAL A 13 4.492 0.844 0.454 1.00 0.00 H new ATOM 0 HB VAL A 13 3.196 2.883 2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.444 1.779 4.122 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.251 0.687 3.379 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.979 0.512 2.993 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.587 3.452 2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.150 2.257 1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.270 3.707 1.126 1.00 0.00 H new ATOM 228 N GLY A 14 1.211 1.135 0.766 1.00 0.00 N ATOM 229 CA GLY A 14 -0.044 0.375 0.800 1.00 0.00 C ATOM 230 C GLY A 14 -0.132 -0.687 -0.302 1.00 0.00 C ATOM 231 O GLY A 14 -0.600 -1.800 -0.058 1.00 0.00 O ATOM 0 H GLY A 14 1.072 2.136 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.143 -0.109 1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.882 1.064 0.700 1.00 0.00 H new ATOM 235 N LEU A 15 0.380 -0.384 -1.501 1.00 0.00 N ATOM 236 CA LEU A 15 0.432 -1.307 -2.641 1.00 0.00 C ATOM 237 C LEU A 15 1.156 -2.626 -2.317 1.00 0.00 C ATOM 238 O LEU A 15 0.702 -3.687 -2.744 1.00 0.00 O ATOM 239 CB LEU A 15 1.060 -0.589 -3.860 1.00 0.00 C ATOM 240 CG LEU A 15 0.195 -0.559 -5.133 1.00 0.00 C ATOM 241 CD1 LEU A 15 -0.061 -1.955 -5.704 1.00 0.00 C ATOM 242 CD2 LEU A 15 -1.140 0.153 -4.905 1.00 0.00 C ATOM 0 H LEU A 15 0.779 0.531 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.591 -1.594 -2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.291 0.437 -3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.007 -1.075 -4.097 1.00 0.00 H new ATOM 0 HG LEU A 15 0.774 0.006 -5.863 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.676 -1.874 -6.600 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.890 -2.425 -5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.580 -2.562 -4.962 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.717 0.150 -5.830 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.700 -0.365 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.956 1.182 -4.596 1.00 0.00 H new ATOM 254 N ARG A 16 2.233 -2.588 -1.515 1.00 0.00 N ATOM 255 CA ARG A 16 2.959 -3.786 -1.038 1.00 0.00 C ATOM 256 C ARG A 16 2.054 -4.742 -0.250 1.00 0.00 C ATOM 257 O ARG A 16 2.122 -5.956 -0.449 1.00 0.00 O ATOM 258 CB ARG A 16 4.191 -3.378 -0.196 1.00 0.00 C ATOM 259 CG ARG A 16 5.522 -3.705 -0.886 1.00 0.00 C ATOM 260 CD ARG A 16 5.778 -2.804 -2.100 1.00 0.00 C ATOM 261 NE ARG A 16 6.960 -3.257 -2.859 1.00 0.00 N ATOM 262 CZ ARG A 16 7.297 -2.909 -4.088 1.00 0.00 C ATOM 263 NH1 ARG A 16 6.618 -2.028 -4.768 1.00 0.00 N ATOM 264 NH2 ARG A 16 8.332 -3.449 -4.666 1.00 0.00 N ATOM 0 H ARG A 16 2.633 -1.714 -1.173 1.00 0.00 H new ATOM 0 HA ARG A 16 3.300 -4.326 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.147 -2.308 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.152 -3.888 0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.338 -3.591 -0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.519 -4.748 -1.203 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.902 -2.806 -2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.927 -1.776 -1.769 1.00 0.00 H new ATOM 0 HE ARG A 16 7.584 -3.909 -2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.799 -1.584 -4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.906 -1.782 -5.715 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.888 -4.145 -4.169 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.586 -3.176 -5.615 1.00 0.00 H new ATOM 278 N ILE A 17 1.187 -4.202 0.610 1.00 0.00 N ATOM 279 CA ILE A 17 0.202 -4.966 1.391 1.00 0.00 C ATOM 280 C ILE A 17 -0.860 -5.563 0.455 1.00 0.00 C ATOM 281 O ILE A 17 -1.136 -6.763 0.518 1.00 0.00 O ATOM 282 CB ILE A 17 -0.430 -4.093 2.502 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.643 -3.578 3.494 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.487 -4.913 3.270 1.00 0.00 C ATOM 285 CD1 ILE A 17 0.187 -2.341 4.277 1.00 0.00 C ATOM 0 H ILE A 17 1.147 -3.199 0.789 1.00 0.00 H new ATOM 0 HA ILE A 17 0.712 -5.789 1.892 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.899 -3.231 2.027 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.894 -4.374 4.195 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.554 -3.339 2.945 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.930 -4.295 4.051 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.266 -5.239 2.581 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.014 -5.785 3.722 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.980 -2.027 4.955 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.037 -1.532 3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.707 -2.583 4.852 1.00 0.00 H new ATOM 297 N VAL A 18 -1.420 -4.751 -0.450 1.00 0.00 N ATOM 298 CA VAL A 18 -2.425 -5.190 -1.439 1.00 0.00 C ATOM 299 C VAL A 18 -1.902 -6.333 -2.320 1.00 0.00 C ATOM 300 O VAL A 18 -2.629 -7.296 -2.565 1.00 0.00 O ATOM 301 CB VAL A 18 -2.932 -4.009 -2.296 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.955 -4.456 -3.349 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.625 -2.947 -1.429 1.00 0.00 C ATOM 0 H VAL A 18 -1.189 -3.760 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.274 -5.579 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.046 -3.600 -2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.283 -3.592 -3.927 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.496 -5.186 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.814 -4.908 -2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.970 -2.129 -2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.477 -3.394 -0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.920 -2.562 -0.692 1.00 0.00 H new ATOM 313 N PHE A 19 -0.634 -6.284 -2.747 1.00 0.00 N ATOM 314 CA PHE A 19 0.016 -7.348 -3.523 1.00 0.00 C ATOM 315 C PHE A 19 0.023 -8.694 -2.776 1.00 0.00 C ATOM 316 O PHE A 19 -0.286 -9.733 -3.361 1.00 0.00 O ATOM 317 CB PHE A 19 1.450 -6.932 -3.911 1.00 0.00 C ATOM 318 CG PHE A 19 1.818 -7.211 -5.359 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.673 -8.502 -5.907 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.310 -6.168 -6.170 1.00 0.00 C ATOM 321 CE1 PHE A 19 1.996 -8.742 -7.255 1.00 0.00 C ATOM 322 CE2 PHE A 19 2.642 -6.410 -7.515 1.00 0.00 C ATOM 323 CZ PHE A 19 2.480 -7.695 -8.060 1.00 0.00 C ATOM 0 H PHE A 19 -0.021 -5.491 -2.560 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.570 -7.491 -4.431 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.570 -5.866 -3.718 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.154 -7.455 -3.263 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.312 -9.311 -5.289 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.433 -5.178 -5.756 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.872 -9.731 -7.672 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.022 -5.607 -8.130 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.727 -7.878 -9.095 1.00 0.00 H new ATOM 333 N ALA A 20 0.328 -8.681 -1.474 1.00 0.00 N ATOM 334 CA ALA A 20 0.312 -9.870 -0.623 1.00 0.00 C ATOM 335 C ALA A 20 -1.083 -10.527 -0.592 1.00 0.00 C ATOM 336 O ALA A 20 -1.210 -11.736 -0.807 1.00 0.00 O ATOM 337 CB ALA A 20 0.807 -9.491 0.783 1.00 0.00 C ATOM 0 H ALA A 20 0.596 -7.831 -0.977 1.00 0.00 H new ATOM 0 HA ALA A 20 0.987 -10.618 -1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.797 -10.374 1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.823 -9.101 0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.152 -8.729 1.206 1.00 0.00 H new ATOM 343 N VAL A 21 -2.137 -9.722 -0.385 1.00 0.00 N ATOM 344 CA VAL A 21 -3.538 -10.175 -0.395 1.00 0.00 C ATOM 345 C VAL A 21 -3.959 -10.700 -1.778 1.00 0.00 C ATOM 346 O VAL A 21 -4.614 -11.736 -1.876 1.00 0.00 O ATOM 347 CB VAL A 21 -4.509 -9.073 0.087 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.952 -9.594 0.155 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.132 -8.579 1.491 1.00 0.00 C ATOM 0 H VAL A 21 -2.039 -8.723 -0.203 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.598 -11.002 0.312 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.435 -8.259 -0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.611 -8.796 0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.266 -9.925 -0.835 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.004 -10.431 0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.832 -7.804 1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.174 -9.412 2.193 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.122 -8.170 1.474 1.00 0.00 H new ATOM 359 N LEU A 22 -3.555 -10.038 -2.866 1.00 0.00 N ATOM 360 CA LEU A 22 -3.808 -10.510 -4.233 1.00 0.00 C ATOM 361 C LEU A 22 -3.182 -11.891 -4.491 1.00 0.00 C ATOM 362 O LEU A 22 -3.826 -12.769 -5.070 1.00 0.00 O ATOM 363 CB LEU A 22 -3.284 -9.468 -5.240 1.00 0.00 C ATOM 364 CG LEU A 22 -4.316 -8.382 -5.587 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.623 -7.192 -6.250 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.370 -8.918 -6.560 1.00 0.00 C ATOM 0 H LEU A 22 -3.042 -9.157 -2.825 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.884 -10.627 -4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.392 -8.994 -4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.982 -9.978 -6.155 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.797 -8.076 -4.658 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.363 -6.429 -6.492 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.882 -6.776 -5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.130 -7.521 -7.164 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.088 -8.130 -6.789 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.884 -9.245 -7.479 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.890 -9.761 -6.105 1.00 0.00 H new ATOM 378 N SER A 23 -1.941 -12.103 -4.040 1.00 0.00 N ATOM 379 CA SER A 23 -1.224 -13.375 -4.201 1.00 0.00 C ATOM 380 C SER A 23 -1.858 -14.512 -3.384 1.00 0.00 C ATOM 381 O SER A 23 -2.117 -15.588 -3.930 1.00 0.00 O ATOM 382 CB SER A 23 0.258 -13.199 -3.847 1.00 0.00 C ATOM 383 OG SER A 23 1.059 -14.139 -4.548 1.00 0.00 O ATOM 0 H SER A 23 -1.400 -11.391 -3.549 1.00 0.00 H new ATOM 0 HA SER A 23 -1.303 -13.664 -5.249 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.578 -12.187 -4.094 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.397 -13.325 -2.773 1.00 0.00 H new ATOM 0 HG SER A 23 2.001 -14.009 -4.310 1.00 0.00 H new ATOM 389 N ILE A 24 -2.160 -14.292 -2.094 1.00 0.00 N ATOM 390 CA ILE A 24 -2.821 -15.302 -1.242 1.00 0.00 C ATOM 391 C ILE A 24 -4.244 -15.642 -1.728 1.00 0.00 C ATOM 392 O ILE A 24 -4.662 -16.794 -1.605 1.00 0.00 O ATOM 393 CB ILE A 24 -2.787 -14.904 0.252 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.077 -16.110 1.173 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.769 -13.775 0.550 1.00 0.00 C ATOM 396 CD1 ILE A 24 -2.616 -15.899 2.621 1.00 0.00 C ATOM 0 H ILE A 24 -1.956 -13.416 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.242 -16.221 -1.337 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.777 -14.551 0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.148 -16.312 1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.583 -16.993 0.768 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.720 -13.520 1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.510 -12.900 -0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.780 -14.097 0.301 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.851 -16.785 3.211 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.540 -15.727 2.639 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.129 -15.035 3.044 1.00 0.00 H new ATOM 408 N LYS A 25 -4.978 -14.690 -2.330 1.00 0.00 N ATOM 409 CA LYS A 25 -6.305 -14.934 -2.927 1.00 0.00 C ATOM 410 C LYS A 25 -6.256 -15.953 -4.071 1.00 0.00 C ATOM 411 O LYS A 25 -7.148 -16.798 -4.171 1.00 0.00 O ATOM 412 CB LYS A 25 -6.940 -13.625 -3.426 1.00 0.00 C ATOM 413 CG LYS A 25 -7.778 -12.904 -2.354 1.00 0.00 C ATOM 414 CD LYS A 25 -9.055 -12.318 -2.975 1.00 0.00 C ATOM 415 CE LYS A 25 -9.877 -11.568 -1.922 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.312 -11.494 -2.307 1.00 0.00 N ATOM 0 H LYS A 25 -4.666 -13.723 -2.417 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.923 -15.353 -2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.152 -12.956 -3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.573 -13.842 -4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.040 -13.602 -1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.189 -12.108 -1.898 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.792 -11.641 -3.788 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.654 -13.119 -3.409 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.782 -12.070 -0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.480 -10.561 -1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.842 -10.980 -1.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.403 -10.994 -3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.696 -12.456 -2.402 1.00 0.00 H new ATOM 430 N LYS A 26 -5.227 -15.889 -4.927 1.00 0.00 N ATOM 431 CA LYS A 26 -4.999 -16.867 -6.007 1.00 0.00 C ATOM 432 C LYS A 26 -4.606 -18.265 -5.497 1.00 0.00 C ATOM 433 O LYS A 26 -4.792 -19.237 -6.235 1.00 0.00 O ATOM 434 CB LYS A 26 -3.936 -16.347 -6.998 1.00 0.00 C ATOM 435 CG LYS A 26 -4.553 -15.605 -8.203 1.00 0.00 C ATOM 436 CD LYS A 26 -3.836 -15.983 -9.509 1.00 0.00 C ATOM 437 CE LYS A 26 -4.554 -15.386 -10.726 1.00 0.00 C ATOM 438 NZ LYS A 26 -4.438 -16.268 -11.917 1.00 0.00 N ATOM 0 H LYS A 26 -4.522 -15.152 -4.892 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.955 -16.978 -6.518 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.255 -15.676 -6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.342 -17.186 -7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.612 -15.850 -8.282 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.485 -14.529 -8.045 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.807 -15.626 -9.479 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.794 -17.068 -9.604 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.606 -15.231 -10.488 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.132 -14.408 -10.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.935 -15.833 -12.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.434 -16.395 -12.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.864 -17.193 -11.707 1.00 0.00 H new ATOM 452 N LYS A 27 -4.074 -18.381 -4.273 1.00 0.00 N ATOM 453 CA LYS A 27 -3.662 -19.659 -3.659 1.00 0.00 C ATOM 454 C LYS A 27 -4.862 -20.547 -3.283 1.00 0.00 C ATOM 455 O LYS A 27 -5.775 -20.081 -2.562 1.00 0.00 O ATOM 456 CB LYS A 27 -2.714 -19.390 -2.467 1.00 0.00 C ATOM 457 CG LYS A 27 -1.346 -20.064 -2.658 1.00 0.00 C ATOM 458 CD LYS A 27 -1.401 -21.592 -2.485 1.00 0.00 C ATOM 459 CE LYS A 27 -0.198 -22.305 -3.122 1.00 0.00 C ATOM 460 NZ LYS A 27 1.099 -21.902 -2.517 1.00 0.00 N ATOM 461 OXT LYS A 27 -4.888 -21.720 -3.720 1.00 0.00 O ATOM 0 H LYS A 27 -3.913 -17.576 -3.667 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.109 -20.233 -4.402 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.576 -18.315 -2.349 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.173 -19.755 -1.548 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.967 -19.830 -3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.638 -19.648 -1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.439 -21.832 -1.422 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.321 -21.971 -2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.323 -23.383 -3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.178 -22.089 -4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.874 -22.414 -2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.236 -20.878 -2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.095 -22.132 -1.503 1.00 0.00 H new TER 475 LYS A 27