USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 hydrogens (2 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 ILE N :NH3+ 151:sc= 0 (180deg=-0.0373) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 173:sc= -0.9 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 12.377 3.034 10.421 1.00 0.00 N ATOM 2 CA ILE A 1 13.703 2.677 9.837 1.00 0.00 C ATOM 3 C ILE A 1 14.362 1.519 10.549 1.00 0.00 C ATOM 4 O ILE A 1 14.761 1.651 11.703 1.00 0.00 O ATOM 5 CB ILE A 1 14.658 3.891 9.837 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.704 4.682 11.169 1.00 0.00 C ATOM 7 CG2 ILE A 1 14.300 4.799 8.641 1.00 0.00 C ATOM 8 CD1 ILE A 1 16.037 5.426 11.352 1.00 0.00 C ATOM 0 H1 ILE A 1 12.195 4.048 10.275 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.632 2.478 9.955 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.379 2.826 11.440 1.00 0.00 H new ATOM 0 HA ILE A 1 13.506 2.369 8.810 1.00 0.00 H new ATOM 0 HB ILE A 1 15.672 3.505 9.732 1.00 0.00 H new ATOM 0 HG12 ILE A 1 13.883 5.398 11.194 1.00 0.00 H new ATOM 0 HG13 ILE A 1 14.554 3.996 12.003 1.00 0.00 H new ATOM 0 HG21 ILE A 1 14.966 5.662 8.627 1.00 0.00 H new ATOM 0 HG22 ILE A 1 14.412 4.239 7.713 1.00 0.00 H new ATOM 0 HG23 ILE A 1 13.269 5.138 8.738 1.00 0.00 H new ATOM 0 HD11 ILE A 1 16.025 5.967 12.298 1.00 0.00 H new ATOM 0 HD12 ILE A 1 16.857 4.708 11.355 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.175 6.132 10.533 1.00 0.00 H new ATOM 22 N LEU A 2 14.527 0.343 9.902 1.00 0.00 N ATOM 23 CA LEU A 2 15.222 -0.765 10.546 1.00 0.00 C ATOM 24 C LEU A 2 16.526 -1.082 9.840 1.00 0.00 C ATOM 25 O LEU A 2 17.579 -1.210 10.461 1.00 0.00 O ATOM 26 CB LEU A 2 14.301 -2.010 10.638 1.00 0.00 C ATOM 27 CG LEU A 2 13.741 -2.547 9.306 1.00 0.00 C ATOM 28 CD1 LEU A 2 14.506 -3.790 8.813 1.00 0.00 C ATOM 29 CD2 LEU A 2 12.250 -2.876 9.453 1.00 0.00 C ATOM 0 H LEU A 2 14.193 0.151 8.958 1.00 0.00 H new ATOM 0 HA LEU A 2 15.474 -0.463 11.563 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.858 -2.812 11.123 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.461 -1.767 11.289 1.00 0.00 H new ATOM 0 HG LEU A 2 13.872 -1.763 8.560 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.076 -4.132 7.872 1.00 0.00 H new ATOM 0 HD12 LEU A 2 15.555 -3.535 8.661 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.429 -4.583 9.557 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.866 -3.254 8.506 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.119 -3.633 10.226 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.704 -1.975 9.732 1.00 0.00 H new ATOM 41 N GLY A 3 16.522 -1.105 8.488 1.00 0.00 N ATOM 42 CA GLY A 3 17.721 -1.409 7.705 1.00 0.00 C ATOM 43 C GLY A 3 18.679 -0.256 7.626 1.00 0.00 C ATOM 44 O GLY A 3 19.786 -0.387 7.128 1.00 0.00 O ATOM 0 H GLY A 3 15.694 -0.915 7.923 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.229 -2.266 8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.426 -1.698 6.696 1.00 0.00 H new ATOM 48 N THR A 4 18.270 0.917 8.149 1.00 0.00 N ATOM 49 CA THR A 4 19.140 2.084 8.215 1.00 0.00 C ATOM 50 C THR A 4 20.144 1.948 9.344 1.00 0.00 C ATOM 51 O THR A 4 21.341 2.005 9.121 1.00 0.00 O ATOM 52 CB THR A 4 18.373 3.376 8.407 1.00 0.00 C ATOM 53 OG1 THR A 4 17.446 3.549 7.342 1.00 0.00 O ATOM 54 CG2 THR A 4 19.281 4.601 8.364 1.00 0.00 C ATOM 0 H THR A 4 17.337 1.071 8.531 1.00 0.00 H new ATOM 0 HA THR A 4 19.654 2.128 7.255 1.00 0.00 H new ATOM 0 HB THR A 4 17.888 3.299 9.380 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.951 4.385 7.472 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.684 5.502 8.506 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.026 4.530 9.157 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.783 4.648 7.398 1.00 0.00 H new ATOM 62 N ILE A 5 19.695 1.703 10.601 1.00 0.00 N ATOM 63 CA ILE A 5 20.588 1.600 11.764 1.00 0.00 C ATOM 64 C ILE A 5 21.483 0.375 11.649 1.00 0.00 C ATOM 65 O ILE A 5 22.696 0.432 11.838 1.00 0.00 O ATOM 66 CB ILE A 5 19.813 1.644 13.072 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.922 2.919 13.158 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.776 1.620 14.279 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.619 2.697 13.936 1.00 0.00 C ATOM 0 H ILE A 5 18.709 1.573 10.827 1.00 0.00 H new ATOM 0 HA ILE A 5 21.241 2.472 11.772 1.00 0.00 H new ATOM 0 HB ILE A 5 19.173 0.762 13.098 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.489 3.719 13.634 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.682 3.255 12.149 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.201 1.652 15.204 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.370 0.706 14.253 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.438 2.485 14.233 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.046 3.624 13.958 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.032 1.919 13.448 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.852 2.390 14.956 1.00 0.00 H new ATOM 81 N LEU A 6 20.905 -0.770 11.220 1.00 0.00 N ATOM 82 CA LEU A 6 21.634 -1.971 10.855 1.00 0.00 C ATOM 83 C LEU A 6 22.598 -1.800 9.667 1.00 0.00 C ATOM 84 O LEU A 6 23.686 -2.370 9.651 1.00 0.00 O ATOM 85 CB LEU A 6 20.616 -3.104 10.590 1.00 0.00 C ATOM 86 CG LEU A 6 20.103 -3.748 11.906 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.654 -4.249 11.775 1.00 0.00 C ATOM 88 CD2 LEU A 6 21.006 -4.902 12.372 1.00 0.00 C ATOM 0 H LEU A 6 19.895 -0.870 11.121 1.00 0.00 H new ATOM 0 HA LEU A 6 22.283 -2.221 11.695 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.771 -2.707 10.028 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.080 -3.870 9.969 1.00 0.00 H new ATOM 0 HG LEU A 6 20.132 -2.959 12.658 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.336 -4.692 12.719 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.001 -3.412 11.528 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.598 -4.998 10.985 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.610 -5.324 13.296 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.035 -5.675 11.604 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.014 -4.527 12.547 1.00 0.00 H new ATOM 100 N GLY A 7 22.218 -1.021 8.631 1.00 0.00 N ATOM 101 CA GLY A 7 23.044 -0.766 7.445 1.00 0.00 C ATOM 102 C GLY A 7 24.123 0.265 7.633 1.00 0.00 C ATOM 103 O GLY A 7 24.997 0.409 6.781 1.00 0.00 O ATOM 0 H GLY A 7 21.315 -0.548 8.601 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.507 -1.703 7.135 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.395 -0.446 6.630 1.00 0.00 H new ATOM 107 N LEU A 8 24.129 0.977 8.763 1.00 0.00 N ATOM 108 CA LEU A 8 25.165 1.920 9.139 1.00 0.00 C ATOM 109 C LEU A 8 26.177 1.283 10.060 1.00 0.00 C ATOM 110 O LEU A 8 27.090 1.939 10.540 1.00 0.00 O ATOM 111 CB LEU A 8 24.561 3.088 9.932 1.00 0.00 C ATOM 112 CG LEU A 8 23.703 4.031 9.079 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.687 4.701 10.010 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.576 5.026 8.303 1.00 0.00 C ATOM 0 H LEU A 8 23.386 0.905 9.458 1.00 0.00 H new ATOM 0 HA LEU A 8 25.632 2.253 8.212 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.951 2.689 10.743 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.367 3.660 10.391 1.00 0.00 H new ATOM 0 HG LEU A 8 23.160 3.481 8.311 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.059 5.380 9.434 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.064 3.939 10.477 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.215 5.261 10.782 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.940 5.681 7.708 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.157 5.624 9.005 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.252 4.480 7.645 1.00 0.00 H new ATOM 126 N LEU A 9 26.016 -0.022 10.326 1.00 0.00 N ATOM 127 CA LEU A 9 26.931 -0.786 11.142 1.00 0.00 C ATOM 128 C LEU A 9 27.612 -1.827 10.293 1.00 0.00 C ATOM 129 O LEU A 9 28.813 -2.070 10.382 1.00 0.00 O ATOM 130 CB LEU A 9 26.137 -1.492 12.251 1.00 0.00 C ATOM 131 CG LEU A 9 26.983 -2.434 13.124 1.00 0.00 C ATOM 132 CD1 LEU A 9 28.226 -1.697 13.652 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.122 -3.019 14.238 1.00 0.00 C ATOM 0 H LEU A 9 25.233 -0.570 9.969 1.00 0.00 H new ATOM 0 HA LEU A 9 27.677 -0.121 11.577 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.676 -0.738 12.889 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.328 -2.064 11.797 1.00 0.00 H new ATOM 0 HG LEU A 9 27.346 -3.270 12.526 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.816 -2.375 14.269 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.829 -1.352 12.812 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.915 -0.841 14.250 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.727 -3.685 14.853 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.729 -2.212 14.856 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.294 -3.579 13.802 1.00 0.00 H new ATOM 145 N LYS A 10 26.857 -2.428 9.360 1.00 0.00 N ATOM 146 CA LYS A 10 27.394 -3.395 8.433 1.00 0.00 C ATOM 147 C LYS A 10 27.925 -2.672 7.208 1.00 0.00 C ATOM 148 O LYS A 10 28.412 -3.287 6.267 1.00 0.00 O ATOM 149 CB LYS A 10 26.249 -4.355 8.020 1.00 0.00 C ATOM 150 CG LYS A 10 25.748 -5.179 9.207 1.00 0.00 C ATOM 151 CD LYS A 10 24.355 -5.741 8.949 1.00 0.00 C ATOM 152 CE LYS A 10 23.755 -6.363 10.209 1.00 0.00 C ATOM 153 NZ LYS A 10 22.369 -6.745 9.901 1.00 0.00 N ATOM 0 H LYS A 10 25.860 -2.247 9.240 1.00 0.00 H new ATOM 0 HA LYS A 10 28.206 -3.958 8.893 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.423 -3.779 7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.600 -5.024 7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.441 -5.997 9.402 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.730 -4.557 10.102 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.702 -4.945 8.590 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.406 -6.492 8.161 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.332 -7.234 10.518 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.782 -5.653 11.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.970 -7.278 10.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.801 -5.889 9.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.354 -7.338 9.047 1.00 0.00 H new ATOM 167 N GLY A 11 27.860 -1.319 7.240 1.00 0.00 N ATOM 168 CA GLY A 11 28.333 -0.404 6.232 1.00 0.00 C ATOM 169 C GLY A 11 29.647 0.301 6.545 1.00 0.00 C ATOM 170 O GLY A 11 29.920 1.343 5.956 1.00 0.00 O ATOM 0 H GLY A 11 27.444 -0.829 8.032 1.00 0.00 H new ATOM 0 HA2 GLY A 11 28.449 -0.951 5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 11 27.566 0.353 6.066 1.00 0.00 H new ATOM 174 N LEU A 12 30.429 -0.209 7.522 1.00 0.00 N ATOM 175 CA LEU A 12 31.577 0.481 8.106 1.00 0.00 C ATOM 176 C LEU A 12 32.973 -0.188 7.907 1.00 0.00 C ATOM 177 O LEU A 12 33.948 0.256 8.602 1.00 0.00 O ATOM 178 CB LEU A 12 31.381 0.529 9.647 1.00 0.00 C ATOM 179 CG LEU A 12 30.201 1.363 10.168 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.131 1.228 11.697 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.256 2.851 9.756 1.00 0.00 C ATOM 0 H LEU A 12 30.268 -1.131 7.928 1.00 0.00 H new ATOM 0 HA LEU A 12 31.596 1.442 7.593 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.260 -0.493 10.006 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.296 0.918 10.094 1.00 0.00 H new ATOM 0 HG LEU A 12 29.298 0.967 9.704 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.296 1.817 12.076 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.987 0.181 11.964 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.060 1.590 12.137 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.389 3.373 10.162 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.168 3.303 10.147 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.250 2.928 8.669 1.00 0.00 H new HETATM 193 N NH2 A 13 33.138 -1.298 6.957 1.00 0.00 N TER 196 NH2 A 13