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+ 150:sc= -0.0857 (180deg=-0.145) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= -0.123 (180deg=-0.972) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.882 2.740 11.340 1.00 0.00 N ATOM 2 CA ILE A 1 13.103 2.461 10.525 1.00 0.00 C ATOM 3 C ILE A 1 14.025 1.505 11.246 1.00 0.00 C ATOM 4 O ILE A 1 14.513 1.801 12.332 1.00 0.00 O ATOM 5 CB ILE A 1 13.794 3.710 9.969 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.117 4.841 10.974 1.00 0.00 C ATOM 7 CG2 ILE A 1 12.932 4.246 8.799 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.495 4.722 11.636 1.00 0.00 C ATOM 0 H1 ILE A 1 11.536 3.698 11.131 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.143 2.047 11.107 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.116 2.670 12.351 1.00 0.00 H new ATOM 0 HA ILE A 1 12.768 1.954 9.620 1.00 0.00 H new ATOM 0 HB ILE A 1 14.784 3.385 9.650 1.00 0.00 H new ATOM 0 HG12 ILE A 1 14.057 5.799 10.457 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.353 4.850 11.751 1.00 0.00 H new ATOM 0 HG21 ILE A 1 13.400 5.138 8.381 1.00 0.00 H new ATOM 0 HG22 ILE A 1 12.853 3.482 8.026 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.936 4.496 9.165 1.00 0.00 H new ATOM 0 HD11 ILE A 1 15.641 5.554 12.325 1.00 0.00 H new ATOM 0 HD12 ILE A 1 15.555 3.782 12.184 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.270 4.746 10.870 1.00 0.00 H new ATOM 22 N LEU A 2 14.231 0.304 10.687 1.00 0.00 N ATOM 23 CA LEU A 2 15.154 -0.656 11.247 1.00 0.00 C ATOM 24 C LEU A 2 16.257 -0.951 10.252 1.00 0.00 C ATOM 25 O LEU A 2 17.416 -1.071 10.623 1.00 0.00 O ATOM 26 CB LEU A 2 14.425 -1.959 11.664 1.00 0.00 C ATOM 27 CG LEU A 2 13.544 -1.804 12.925 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.117 -1.327 12.613 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.462 -3.116 13.717 1.00 0.00 C ATOM 0 H LEU A 2 13.760 -0.014 9.840 1.00 0.00 H new ATOM 0 HA LEU A 2 15.595 -0.226 12.146 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.802 -2.297 10.836 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.166 -2.738 11.843 1.00 0.00 H new ATOM 0 HG LEU A 2 14.035 -1.036 13.523 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.552 -1.239 13.541 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.158 -0.356 12.119 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.628 -2.047 11.957 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.835 -2.971 14.597 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.030 -3.894 13.088 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.462 -3.415 14.030 1.00 0.00 H new ATOM 41 N GLY A 3 15.955 -0.970 8.930 1.00 0.00 N ATOM 42 CA GLY A 3 16.968 -1.277 7.914 1.00 0.00 C ATOM 43 C GLY A 3 18.010 -0.213 7.725 1.00 0.00 C ATOM 44 O GLY A 3 19.088 -0.447 7.178 1.00 0.00 O ATOM 0 H GLY A 3 15.026 -0.777 8.555 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.465 -2.208 8.186 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.467 -1.449 6.961 1.00 0.00 H new ATOM 48 N THR A 4 17.735 1.025 8.183 1.00 0.00 N ATOM 49 CA THR A 4 18.645 2.149 8.071 1.00 0.00 C ATOM 50 C THR A 4 19.852 2.022 8.973 1.00 0.00 C ATOM 51 O THR A 4 20.994 2.092 8.539 1.00 0.00 O ATOM 52 CB THR A 4 17.969 3.465 8.404 1.00 0.00 C ATOM 53 OG1 THR A 4 16.662 3.499 7.864 1.00 0.00 O ATOM 54 CG2 THR A 4 18.742 4.665 7.829 1.00 0.00 C ATOM 0 H THR A 4 16.857 1.260 8.646 1.00 0.00 H new ATOM 0 HA THR A 4 18.966 2.139 7.029 1.00 0.00 H new ATOM 0 HB THR A 4 17.942 3.536 9.491 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.237 4.353 8.088 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.226 5.589 8.089 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.749 4.682 8.246 1.00 0.00 H new ATOM 0 HG23 THR A 4 18.800 4.575 6.744 1.00 0.00 H new ATOM 62 N ILE A 5 19.628 1.771 10.288 1.00 0.00 N ATOM 63 CA ILE A 5 20.682 1.735 11.287 1.00 0.00 C ATOM 64 C ILE A 5 21.437 0.425 11.174 1.00 0.00 C ATOM 65 O ILE A 5 22.627 0.323 11.475 1.00 0.00 O ATOM 66 CB ILE A 5 20.099 1.969 12.687 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.156 3.205 12.760 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.239 2.155 13.721 1.00 0.00 C ATOM 69 CD1 ILE A 5 18.062 3.041 13.807 1.00 0.00 C ATOM 0 H ILE A 5 18.699 1.589 10.669 1.00 0.00 H new ATOM 0 HA ILE A 5 21.395 2.541 11.111 1.00 0.00 H new ATOM 0 HB ILE A 5 19.507 1.083 12.918 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.744 4.094 12.989 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.699 3.368 11.784 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.810 2.320 14.709 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.862 1.261 13.740 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.847 3.015 13.441 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.432 3.930 13.817 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.455 2.169 13.565 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.515 2.906 14.789 1.00 0.00 H new ATOM 81 N LEU A 6 20.759 -0.611 10.645 1.00 0.00 N ATOM 82 CA LEU A 6 21.304 -1.919 10.341 1.00 0.00 C ATOM 83 C LEU A 6 22.342 -1.919 9.228 1.00 0.00 C ATOM 84 O LEU A 6 23.373 -2.578 9.312 1.00 0.00 O ATOM 85 CB LEU A 6 20.103 -2.849 10.026 1.00 0.00 C ATOM 86 CG LEU A 6 20.268 -4.348 10.374 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.906 -4.954 10.720 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.909 -5.135 9.238 1.00 0.00 C ATOM 0 H LEU A 6 19.769 -0.540 10.412 1.00 0.00 H new ATOM 0 HA LEU A 6 21.862 -2.280 11.205 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.232 -2.471 10.560 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.883 -2.770 8.961 1.00 0.00 H new ATOM 0 HG LEU A 6 20.934 -4.413 11.235 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.029 -6.009 10.964 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.482 -4.430 11.577 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.236 -4.855 9.866 1.00 0.00 H new ATOM 0 HD21 LEU A 6 21.004 -6.181 9.529 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.285 -5.061 8.347 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.897 -4.727 9.024 1.00 0.00 H new ATOM 100 N GLY A 7 22.105 -1.140 8.137 1.00 0.00 N ATOM 101 CA GLY A 7 23.060 -1.010 7.030 1.00 0.00 C ATOM 102 C GLY A 7 24.232 -0.141 7.357 1.00 0.00 C ATOM 103 O GLY A 7 25.349 -0.352 6.889 1.00 0.00 O ATOM 0 H GLY A 7 21.252 -0.595 8.012 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.418 -2.001 6.751 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.545 -0.601 6.161 1.00 0.00 H new ATOM 107 N LEU A 8 24.028 0.877 8.210 1.00 0.00 N ATOM 108 CA LEU A 8 25.059 1.826 8.594 1.00 0.00 C ATOM 109 C LEU A 8 26.093 1.257 9.526 1.00 0.00 C ATOM 110 O LEU A 8 27.183 1.810 9.660 1.00 0.00 O ATOM 111 CB LEU A 8 24.402 3.042 9.280 1.00 0.00 C ATOM 112 CG LEU A 8 23.573 3.893 8.302 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.651 4.837 9.093 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.468 4.573 7.251 1.00 0.00 C ATOM 0 H LEU A 8 23.127 1.057 8.652 1.00 0.00 H new ATOM 0 HA LEU A 8 25.574 2.106 7.675 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.760 2.695 10.090 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.176 3.663 9.731 1.00 0.00 H new ATOM 0 HG LEU A 8 22.914 3.257 7.711 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.065 5.439 8.399 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.980 4.250 9.720 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.254 5.492 9.722 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.851 5.166 6.576 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.187 5.223 7.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.002 3.813 6.681 1.00 0.00 H new ATOM 126 N LEU A 9 25.800 0.117 10.162 1.00 0.00 N ATOM 127 CA LEU A 9 26.726 -0.565 11.036 1.00 0.00 C ATOM 128 C LEU A 9 27.511 -1.630 10.287 1.00 0.00 C ATOM 129 O LEU A 9 28.438 -2.241 10.799 1.00 0.00 O ATOM 130 CB LEU A 9 25.891 -1.242 12.147 1.00 0.00 C ATOM 131 CG LEU A 9 26.688 -1.506 13.430 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.809 -0.213 14.249 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.022 -2.618 14.263 1.00 0.00 C ATOM 0 H LEU A 9 24.899 -0.353 10.075 1.00 0.00 H new ATOM 0 HA LEU A 9 27.440 0.151 11.443 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.034 -0.611 12.383 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.497 -2.186 11.771 1.00 0.00 H new ATOM 0 HG LEU A 9 27.689 -1.841 13.158 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.377 -0.410 15.158 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.323 0.545 13.658 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.814 0.145 14.513 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.602 -2.791 15.169 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.010 -2.315 14.532 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.982 -3.537 13.678 1.00 0.00 H new ATOM 145 N LYS A 10 27.163 -1.878 9.011 1.00 0.00 N ATOM 146 CA LYS A 10 27.787 -2.898 8.190 1.00 0.00 C ATOM 147 C LYS A 10 28.694 -2.338 7.132 1.00 0.00 C ATOM 148 O LYS A 10 29.273 -3.077 6.344 1.00 0.00 O ATOM 149 CB LYS A 10 26.676 -3.715 7.492 1.00 0.00 C ATOM 150 CG LYS A 10 25.935 -4.594 8.489 1.00 0.00 C ATOM 151 CD LYS A 10 24.804 -5.381 7.830 1.00 0.00 C ATOM 152 CE LYS A 10 24.144 -6.329 8.820 1.00 0.00 C ATOM 153 NZ LYS A 10 25.177 -7.217 9.379 1.00 0.00 N ATOM 0 H LYS A 10 26.429 -1.361 8.527 1.00 0.00 H new ATOM 0 HA LYS A 10 28.398 -3.512 8.852 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.973 -3.038 7.006 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.113 -4.336 6.710 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.637 -5.287 8.952 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.527 -3.973 9.287 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.060 -4.690 7.433 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.196 -5.948 6.985 1.00 0.00 H new ATOM 0 HE2 LYS A 10 23.658 -5.766 9.617 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.369 -6.914 8.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.739 -8.109 9.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.894 -7.416 8.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.629 -6.754 10.194 1.00 0.00 H new ATOM 167 N GLY A 11 28.830 -0.996 7.090 1.00 0.00 N ATOM 168 CA GLY A 11 29.694 -0.304 6.138 1.00 0.00 C ATOM 169 C GLY A 11 30.868 0.374 6.780 1.00 0.00 C ATOM 170 O GLY A 11 31.487 1.240 6.163 1.00 0.00 O ATOM 0 H GLY A 11 28.336 -0.367 7.724 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.057 -1.020 5.401 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.106 0.438 5.599 1.00 0.00 H new ATOM 174 N LEU A 12 31.156 0.050 8.050 1.00 0.00 N ATOM 175 CA LEU A 12 32.158 0.728 8.841 1.00 0.00 C ATOM 176 C LEU A 12 33.403 -0.153 9.112 1.00 0.00 C ATOM 177 O LEU A 12 33.457 -1.352 8.742 1.00 0.00 O ATOM 178 CB LEU A 12 31.551 1.191 10.186 1.00 0.00 C ATOM 179 CG LEU A 12 30.570 2.381 10.069 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.857 2.632 11.409 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.240 3.671 9.582 1.00 0.00 C ATOM 0 H LEU A 12 30.685 -0.703 8.551 1.00 0.00 H new ATOM 0 HA LEU A 12 32.487 1.590 8.260 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.030 0.350 10.644 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.361 1.469 10.860 1.00 0.00 H new ATOM 0 HG LEU A 12 29.838 2.098 9.312 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.172 3.473 11.305 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.298 1.742 11.696 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.596 2.859 12.177 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.497 4.466 9.522 1.00 0.00 H new ATOM 0 HD22 LEU A 12 32.025 3.960 10.281 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.675 3.505 8.596 1.00 0.00 H new HETATM 193 N NH2 A 13 34.516 0.501 9.813 1.00 0.00 N TER 196 NH2 A 13