USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc=-0.00558 (180deg=-0.0947) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.921 -1.760 4.959 1.00 0.00 N ATOM 62 CA ILE A 5 -1.517 -3.077 5.419 1.00 0.00 C ATOM 63 C ILE A 5 -1.342 -3.061 6.936 1.00 0.00 C ATOM 64 O ILE A 5 -1.680 -4.037 7.603 1.00 0.00 O ATOM 65 CB ILE A 5 -0.218 -3.489 4.707 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.496 -3.647 3.209 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.335 -4.784 5.303 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.780 -3.940 2.418 1.00 0.00 C ATOM 0 HA ILE A 5 -2.286 -3.810 5.178 1.00 0.00 H new ATOM 0 HB ILE A 5 0.536 -2.715 4.849 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.211 -4.455 3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.958 -2.736 2.828 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.254 -5.059 4.786 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.545 -4.636 6.362 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.399 -5.581 5.186 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.537 -4.045 1.361 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.486 -3.119 2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.228 -4.865 2.780 1.00 0.00 H new ATOM 80 N VAL A 6 -0.822 -1.963 7.491 1.00 0.00 N ATOM 81 CA VAL A 6 -0.617 -1.853 8.929 1.00 0.00 C ATOM 82 C VAL A 6 -1.961 -1.906 9.648 1.00 0.00 C ATOM 83 O VAL A 6 -2.078 -2.543 10.694 1.00 0.00 O ATOM 84 CB VAL A 6 0.118 -0.545 9.253 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.301 -0.388 10.764 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.490 -0.528 8.585 1.00 0.00 C ATOM 0 H VAL A 6 -0.536 -1.139 6.962 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.006 -2.688 9.272 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.485 0.280 8.874 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.824 0.545 10.972 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.675 -0.373 11.249 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.885 -1.224 11.149 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.999 0.406 8.824 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.082 -1.368 8.949 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.370 -0.610 7.505 1.00 0.00 H new ATOM 96 N LYS A 7 -2.986 -1.250 9.099 1.00 0.00 N ATOM 97 CA LYS A 7 -4.319 -1.275 9.687 1.00 0.00 C ATOM 98 C LYS A 7 -4.933 -2.671 9.606 1.00 0.00 C ATOM 99 O LYS A 7 -5.753 -3.026 10.451 1.00 0.00 O ATOM 100 CB LYS A 7 -5.215 -0.246 8.993 1.00 0.00 C ATOM 101 CG LYS A 7 -4.761 1.196 9.250 1.00 0.00 C ATOM 102 CD LYS A 7 -4.837 1.598 10.726 1.00 0.00 C ATOM 103 CE LYS A 7 -6.266 1.466 11.255 1.00 0.00 C ATOM 104 NZ LYS A 7 -6.361 1.923 12.652 1.00 0.00 N ATOM 0 H LYS A 7 -2.914 -0.695 8.246 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.235 -1.014 10.742 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.218 -0.437 7.920 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.241 -0.368 9.341 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.736 1.315 8.900 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.379 1.875 8.663 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.168 0.969 11.313 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.494 2.626 10.845 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.943 2.050 10.632 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.587 0.427 11.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.341 1.822 12.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.732 1.348 13.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.077 2.922 12.711 1.00 0.00 H new ATOM 118 N LYS A 8 -4.549 -3.463 8.599 1.00 0.00 N ATOM 119 CA LYS A 8 -5.049 -4.822 8.445 1.00 0.00 C ATOM 120 C LYS A 8 -4.397 -5.759 9.466 1.00 0.00 C ATOM 121 O LYS A 8 -5.040 -6.699 9.936 1.00 0.00 O ATOM 122 CB LYS A 8 -4.790 -5.279 7.005 1.00 0.00 C ATOM 123 CG LYS A 8 -5.289 -6.710 6.781 1.00 0.00 C ATOM 124 CD LYS A 8 -5.037 -7.161 5.341 1.00 0.00 C ATOM 125 CE LYS A 8 -5.786 -6.301 4.321 1.00 0.00 C ATOM 126 NZ LYS A 8 -7.249 -6.391 4.491 1.00 0.00 N ATOM 0 H LYS A 8 -3.888 -3.178 7.876 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.122 -4.849 8.636 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.290 -4.604 6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.723 -5.225 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.785 -7.387 7.471 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.355 -6.766 7.002 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.968 -7.120 5.132 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.343 -8.201 5.230 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.472 -5.262 4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.518 -6.618 3.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.721 -5.905 3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.536 -7.390 4.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.523 -5.941 5.388 1.00 0.00 H new ATOM 140 N VAL A 9 -3.130 -5.508 9.809 1.00 0.00 N ATOM 141 CA VAL A 9 -2.409 -6.318 10.789 1.00 0.00 C ATOM 142 C VAL A 9 -2.943 -5.990 12.182 1.00 0.00 C ATOM 143 O VAL A 9 -3.095 -6.890 13.006 1.00 0.00 O ATOM 144 CB VAL A 9 -0.912 -6.007 10.693 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.144 -6.605 11.869 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.341 -6.585 9.399 1.00 0.00 C ATOM 0 H VAL A 9 -2.581 -4.743 9.417 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.556 -7.380 10.594 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.800 -4.923 10.708 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.915 -6.366 11.771 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.525 -6.189 12.802 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.273 -7.687 11.875 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.724 -6.359 9.338 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.484 -7.666 9.389 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.855 -6.143 8.545 1.00 0.00 H new ATOM 156 N VAL A 10 -3.228 -4.713 12.456 1.00 0.00 N ATOM 157 CA VAL A 10 -3.777 -4.299 13.743 1.00 0.00 C ATOM 158 C VAL A 10 -5.224 -4.775 13.853 1.00 0.00 C ATOM 159 O VAL A 10 -5.708 -5.040 14.951 1.00 0.00 O ATOM 160 CB VAL A 10 -3.686 -2.774 13.859 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.440 -2.257 15.084 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.221 -2.353 13.979 1.00 0.00 C ATOM 0 H VAL A 10 -3.085 -3.948 11.797 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.208 -4.744 14.559 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.138 -2.349 12.963 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.353 -1.172 15.133 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.491 -2.534 15.008 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.014 -2.696 15.986 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.160 -1.268 14.061 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.783 -2.809 14.867 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.675 -2.681 13.095 1.00 0.00 H new ATOM 172 N GLY A 11 -5.928 -4.893 12.720 1.00 0.00 N ATOM 173 CA GLY A 11 -7.305 -5.369 12.704 1.00 0.00 C ATOM 174 C GLY A 11 -7.399 -6.816 13.184 1.00 0.00 C ATOM 175 O GLY A 11 -8.418 -7.216 13.744 1.00 0.00 O ATOM 0 H GLY A 11 -5.557 -4.662 11.798 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.919 -4.732 13.340 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.707 -5.292 11.694 1.00 0.00 H new ATOM 179 N ALA A 12 -6.340 -7.606 12.967 1.00 0.00 N ATOM 180 CA ALA A 12 -6.301 -8.989 13.416 1.00 0.00 C ATOM 181 C ALA A 12 -6.185 -9.061 14.937 1.00 0.00 C ATOM 182 O ALA A 12 -6.604 -10.046 15.545 1.00 0.00 O ATOM 183 CB ALA A 12 -5.118 -9.682 12.753 1.00 0.00 C ATOM 0 H ALA A 12 -5.497 -7.301 12.479 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.226 -9.491 13.134 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.075 -10.721 13.080 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.236 -9.647 11.670 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.195 -9.175 13.034 1.00 0.00 H new ATOM 189 N LEU A 13 -5.615 -8.017 15.553 1.00 0.00 N ATOM 190 CA LEU A 13 -5.482 -7.928 16.999 1.00 0.00 C ATOM 191 C LEU A 13 -6.780 -7.434 17.645 1.00 0.00 C ATOM 192 O LEU A 13 -6.829 -7.241 18.859 1.00 0.00 O ATOM 193 CB LEU A 13 -4.316 -7.001 17.361 1.00 0.00 C ATOM 194 CG LEU A 13 -3.012 -7.378 16.654 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.926 -6.377 17.042 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.555 -8.779 17.048 1.00 0.00 C ATOM 0 H LEU A 13 -5.235 -7.212 15.055 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.277 -8.926 17.386 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.580 -5.976 17.102 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.159 -7.027 18.439 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.187 -7.360 15.578 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.994 -6.639 16.542 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.230 -5.375 16.740 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.778 -6.401 18.122 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.626 -9.018 16.530 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.390 -8.819 18.125 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.322 -9.503 16.772 1.00 0.00 H new ATOM 208 N GLY A 14 -7.829 -7.230 16.840 1.00 0.00 N ATOM 209 CA GLY A 14 -9.103 -6.716 17.319 1.00 0.00 C ATOM 210 C GLY A 14 -9.088 -5.193 17.451 1.00 0.00 C ATOM 211 O GLY A 14 -10.023 -4.609 17.992 1.00 0.00 O ATOM 0 H GLY A 14 -7.811 -7.419 15.838 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.896 -7.013 16.633 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.334 -7.162 18.286 1.00 0.00 H new