USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 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 Set 1.1: A 1 ILE N :NH3+ -153:sc= -0.213! (180deg=-1.39) USER MOD Set 1.2: A 4 THR OG1 : rot -150:sc= 0.938 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc=-0.00193 (180deg=-0.00193) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 13.717 3.158 9.455 1.00 0.00 N ATOM 2 CA ILE A 1 13.633 2.602 10.835 1.00 0.00 C ATOM 3 C ILE A 1 14.689 1.521 11.092 1.00 0.00 C ATOM 4 O ILE A 1 15.877 1.844 11.147 1.00 0.00 O ATOM 5 CB ILE A 1 12.176 2.228 11.128 1.00 0.00 C ATOM 6 CG1 ILE A 1 11.557 1.226 10.126 1.00 0.00 C ATOM 7 CG2 ILE A 1 11.314 3.516 11.153 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.411 -0.159 10.737 1.00 0.00 C ATOM 0 H1 ILE A 1 13.350 4.131 9.450 1.00 0.00 H new ATOM 0 H2 ILE A 1 14.709 3.160 9.141 1.00 0.00 H new ATOM 0 H3 ILE A 1 13.151 2.571 8.809 1.00 0.00 H new ATOM 0 HA ILE A 1 13.901 3.355 11.576 1.00 0.00 H new ATOM 0 HB ILE A 1 12.183 1.726 12.096 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.580 1.588 9.806 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.183 1.167 9.236 1.00 0.00 H new ATOM 0 HG21 ILE A 1 10.276 3.255 11.361 1.00 0.00 H new ATOM 0 HG22 ILE A 1 11.683 4.186 11.930 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.376 4.014 10.185 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.973 -0.836 10.004 1.00 0.00 H new ATOM 0 HD12 ILE A 1 12.392 -0.531 11.034 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.764 -0.104 11.612 1.00 0.00 H new ATOM 22 N LEU A 2 14.338 0.220 11.221 1.00 0.00 N ATOM 23 CA LEU A 2 15.215 -0.895 11.527 1.00 0.00 C ATOM 24 C LEU A 2 16.252 -1.137 10.462 1.00 0.00 C ATOM 25 O LEU A 2 17.448 -1.184 10.748 1.00 0.00 O ATOM 26 CB LEU A 2 14.361 -2.175 11.754 1.00 0.00 C ATOM 27 CG LEU A 2 13.517 -2.118 13.049 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.329 -3.083 12.974 1.00 0.00 C ATOM 29 CD2 LEU A 2 14.355 -2.393 14.304 1.00 0.00 C ATOM 0 H LEU A 2 13.370 -0.080 11.104 1.00 0.00 H new ATOM 0 HA LEU A 2 15.762 -0.642 12.435 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.698 -2.318 10.901 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.020 -3.042 11.795 1.00 0.00 H new ATOM 0 HG LEU A 2 13.136 -1.100 13.131 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.753 -3.023 13.897 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.693 -2.813 12.131 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.695 -4.101 12.841 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.717 -2.342 15.186 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.799 -3.386 14.235 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.146 -1.647 14.384 1.00 0.00 H new ATOM 41 N GLY A 3 15.869 -1.158 9.160 1.00 0.00 N ATOM 42 CA GLY A 3 16.824 -1.367 8.075 1.00 0.00 C ATOM 43 C GLY A 3 17.788 -0.209 7.879 1.00 0.00 C ATOM 44 O GLY A 3 18.835 -0.349 7.254 1.00 0.00 O ATOM 0 H GLY A 3 14.905 -1.032 8.851 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.395 -2.274 8.275 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.276 -1.533 7.147 1.00 0.00 H new ATOM 48 N THR A 4 17.463 0.970 8.436 1.00 0.00 N ATOM 49 CA THR A 4 18.294 2.158 8.349 1.00 0.00 C ATOM 50 C THR A 4 19.540 2.075 9.196 1.00 0.00 C ATOM 51 O THR A 4 20.634 2.350 8.721 1.00 0.00 O ATOM 52 CB THR A 4 17.552 3.425 8.764 1.00 0.00 C ATOM 53 OG1 THR A 4 16.237 3.463 8.198 1.00 0.00 O ATOM 54 CG2 THR A 4 18.289 4.675 8.257 1.00 0.00 C ATOM 0 H THR A 4 16.602 1.115 8.964 1.00 0.00 H new ATOM 0 HA THR A 4 18.568 2.208 7.295 1.00 0.00 H new ATOM 0 HB THR A 4 17.500 3.415 9.853 1.00 0.00 H new ATOM 0 HG1 THR A 4 15.969 4.395 8.055 1.00 0.00 H new ATOM 0 HG21 THR A 4 17.744 5.568 8.563 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.294 4.701 8.678 1.00 0.00 H new ATOM 0 HG23 THR A 4 18.352 4.644 7.169 1.00 0.00 H new ATOM 62 N ILE A 5 19.416 1.656 10.465 1.00 0.00 N ATOM 63 CA ILE A 5 20.526 1.633 11.411 1.00 0.00 C ATOM 64 C ILE A 5 21.301 0.319 11.276 1.00 0.00 C ATOM 65 O ILE A 5 22.452 0.188 11.662 1.00 0.00 O ATOM 66 CB ILE A 5 20.037 1.898 12.838 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.126 3.161 12.903 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.215 2.041 13.834 1.00 0.00 C ATOM 69 CD1 ILE A 5 19.799 4.477 12.465 1.00 0.00 C ATOM 0 H ILE A 5 18.536 1.323 10.859 1.00 0.00 H new ATOM 0 HA ILE A 5 21.219 2.441 11.176 1.00 0.00 H new ATOM 0 HB ILE A 5 19.448 1.030 13.132 1.00 0.00 H new ATOM 0 HG12 ILE A 5 18.252 2.992 12.275 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.766 3.278 13.925 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.825 2.228 14.834 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.801 1.122 13.839 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.849 2.874 13.530 1.00 0.00 H new ATOM 0 HD11 ILE A 5 19.084 5.296 12.546 1.00 0.00 H new ATOM 0 HD12 ILE A 5 20.656 4.679 13.108 1.00 0.00 H new ATOM 0 HD13 ILE A 5 20.133 4.388 11.431 1.00 0.00 H new ATOM 81 N LEU A 6 20.669 -0.674 10.624 1.00 0.00 N ATOM 82 CA LEU A 6 21.233 -1.974 10.368 1.00 0.00 C ATOM 83 C LEU A 6 22.164 -2.004 9.163 1.00 0.00 C ATOM 84 O LEU A 6 23.061 -2.837 9.078 1.00 0.00 O ATOM 85 CB LEU A 6 20.012 -2.912 10.203 1.00 0.00 C ATOM 86 CG LEU A 6 20.179 -4.423 10.435 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.829 -5.019 10.859 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.674 -5.169 9.198 1.00 0.00 C ATOM 0 H LEU A 6 19.723 -0.571 10.257 1.00 0.00 H new ATOM 0 HA LEU A 6 21.880 -2.289 11.187 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.237 -2.561 10.884 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.632 -2.777 9.190 1.00 0.00 H new ATOM 0 HG LEU A 6 20.933 -4.543 11.213 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.940 -6.090 11.025 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.494 -4.542 11.780 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.093 -4.848 10.073 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.771 -6.230 9.428 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.961 -5.037 8.384 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.644 -4.773 8.898 1.00 0.00 H new ATOM 100 N GLY A 7 21.995 -1.065 8.191 1.00 0.00 N ATOM 101 CA GLY A 7 22.914 -0.935 7.055 1.00 0.00 C ATOM 102 C GLY A 7 24.132 -0.118 7.381 1.00 0.00 C ATOM 103 O GLY A 7 25.219 -0.385 6.907 1.00 0.00 O ATOM 0 H GLY A 7 21.227 -0.394 8.183 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.225 -1.928 6.730 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.387 -0.476 6.218 1.00 0.00 H new ATOM 107 N LEU A 8 23.969 0.903 8.239 1.00 0.00 N ATOM 108 CA LEU A 8 25.050 1.810 8.604 1.00 0.00 C ATOM 109 C LEU A 8 26.098 1.171 9.470 1.00 0.00 C ATOM 110 O LEU A 8 27.238 1.610 9.495 1.00 0.00 O ATOM 111 CB LEU A 8 24.472 3.000 9.420 1.00 0.00 C ATOM 112 CG LEU A 8 23.534 3.889 8.594 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.599 4.630 9.559 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.341 4.803 7.667 1.00 0.00 C ATOM 0 H LEU A 8 23.081 1.116 8.694 1.00 0.00 H new ATOM 0 HA LEU A 8 25.509 2.121 7.665 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.931 2.613 10.284 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.294 3.605 9.803 1.00 0.00 H new ATOM 0 HG LEU A 8 22.907 3.296 7.928 1.00 0.00 H new ATOM 0 HD11 LEU A 8 21.922 5.269 8.991 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.019 3.906 10.132 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.190 5.242 10.240 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.660 5.427 7.088 1.00 0.00 H new ATOM 0 HD22 LEU A 8 24.997 5.438 8.263 1.00 0.00 H new ATOM 0 HD23 LEU A 8 24.941 4.196 6.989 1.00 0.00 H new ATOM 126 N LEU A 9 25.749 0.071 10.159 1.00 0.00 N ATOM 127 CA LEU A 9 26.650 -0.610 11.064 1.00 0.00 C ATOM 128 C LEU A 9 27.421 -1.705 10.339 1.00 0.00 C ATOM 129 O LEU A 9 28.197 -2.446 10.923 1.00 0.00 O ATOM 130 CB LEU A 9 25.799 -1.226 12.180 1.00 0.00 C ATOM 131 CG LEU A 9 26.561 -1.426 13.504 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.635 -0.105 14.274 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.899 -2.519 14.352 1.00 0.00 C ATOM 0 H LEU A 9 24.827 -0.361 10.094 1.00 0.00 H new ATOM 0 HA LEU A 9 27.377 0.094 11.468 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.936 -0.586 12.361 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.416 -2.189 11.843 1.00 0.00 H new ATOM 0 HG LEU A 9 27.577 -1.750 13.277 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.176 -0.258 15.208 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.156 0.639 13.671 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.626 0.246 14.492 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.453 -2.644 15.282 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.872 -2.233 14.577 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.901 -3.459 13.800 1.00 0.00 H new ATOM 145 N LYS A 10 27.207 -1.843 9.018 1.00 0.00 N ATOM 146 CA LYS A 10 27.862 -2.857 8.202 1.00 0.00 C ATOM 147 C LYS A 10 28.703 -2.251 7.096 1.00 0.00 C ATOM 148 O LYS A 10 29.274 -2.970 6.289 1.00 0.00 O ATOM 149 CB LYS A 10 26.777 -3.694 7.507 1.00 0.00 C ATOM 150 CG LYS A 10 25.975 -4.547 8.474 1.00 0.00 C ATOM 151 CD LYS A 10 24.859 -5.237 7.699 1.00 0.00 C ATOM 152 CE LYS A 10 24.053 -6.151 8.586 1.00 0.00 C ATOM 153 NZ LYS A 10 23.046 -6.812 7.732 1.00 0.00 N ATOM 0 H LYS A 10 26.569 -1.246 8.492 1.00 0.00 H new ATOM 0 HA LYS A 10 28.501 -3.443 8.863 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.100 -3.029 6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.245 -4.340 6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.619 -5.287 8.950 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.558 -3.928 9.269 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.204 -4.486 7.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.287 -5.811 6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.697 -6.890 9.064 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.570 -5.586 9.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.467 -7.454 8.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.434 -6.093 7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.526 -7.356 6.987 1.00 0.00 H new ATOM 167 N GLY A 11 28.779 -0.901 7.045 1.00 0.00 N ATOM 168 CA GLY A 11 29.610 -0.176 6.088 1.00 0.00 C ATOM 169 C GLY A 11 30.759 0.486 6.774 1.00 0.00 C ATOM 170 O GLY A 11 31.372 1.405 6.236 1.00 0.00 O ATOM 0 H GLY A 11 28.258 -0.291 7.675 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.982 -0.864 5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.009 0.573 5.572 1.00 0.00 H new ATOM 174 N LEU A 12 31.016 0.066 8.015 1.00 0.00 N ATOM 175 CA LEU A 12 31.968 0.663 8.910 1.00 0.00 C ATOM 176 C LEU A 12 33.071 -0.385 9.246 1.00 0.00 C ATOM 177 O LEU A 12 34.047 -0.501 8.441 1.00 0.00 O ATOM 178 CB LEU A 12 31.221 1.158 10.185 1.00 0.00 C ATOM 179 CG LEU A 12 30.342 2.414 10.010 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.637 2.752 11.326 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.102 3.645 9.502 1.00 0.00 C ATOM 0 H LEU A 12 30.537 -0.735 8.426 1.00 0.00 H new ATOM 0 HA LEU A 12 32.453 1.524 8.451 1.00 0.00 H new ATOM 0 HB2 LEU A 12 30.592 0.347 10.551 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.961 1.362 10.959 1.00 0.00 H new ATOM 0 HG LEU A 12 29.615 2.162 9.238 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.020 3.640 11.190 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.007 1.915 11.627 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.381 2.942 12.099 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.413 4.484 9.406 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.891 3.902 10.208 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.543 3.425 8.530 1.00 0.00 H new HETATM 193 N NH2 A 13 33.014 -1.106 10.526 1.00 0.00 N TER 196 NH2 A 13