USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 6 HIS : no HD1:sc= -1.26! C(o=-1.3!,f=-6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -133:sc= -0.375 (180deg=-2.57!) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.198 -28.582 18.207 1.00 0.26 N ATOM 63 CA GLY A 5 8.101 -27.509 19.190 1.00 0.25 C ATOM 64 C GLY A 5 9.318 -26.593 19.114 1.00 0.24 C ATOM 65 O GLY A 5 9.185 -25.371 19.059 1.00 0.37 O ATOM 0 HA2 GLY A 5 7.194 -26.931 19.015 1.00 0.25 H new ATOM 0 HA3 GLY A 5 8.021 -27.933 20.191 1.00 0.25 H new ATOM 69 N HIS A 6 10.504 -27.194 19.110 1.00 0.21 N ATOM 70 CA HIS A 6 11.740 -26.424 19.039 1.00 0.27 C ATOM 71 C HIS A 6 12.263 -26.383 17.607 1.00 0.24 C ATOM 72 O HIS A 6 13.285 -25.756 17.326 1.00 0.36 O ATOM 73 CB HIS A 6 12.797 -27.046 19.954 1.00 0.36 C ATOM 74 CG HIS A 6 12.122 -27.890 20.999 1.00 0.37 C ATOM 75 ND1 HIS A 6 11.265 -28.930 20.670 1.00 0.40 N ATOM 76 CD2 HIS A 6 12.167 -27.863 22.370 1.00 0.46 C ATOM 77 CE1 HIS A 6 10.834 -29.480 21.819 1.00 0.45 C ATOM 78 NE2 HIS A 6 11.353 -28.867 22.886 1.00 0.47 N ATOM 0 H HIS A 6 10.635 -28.205 19.155 1.00 0.21 H new ATOM 0 HA HIS A 6 11.531 -25.406 19.367 1.00 0.27 H new ATOM 0 HB2 HIS A 6 13.487 -27.655 19.369 1.00 0.36 H new ATOM 0 HB3 HIS A 6 13.388 -26.263 20.430 1.00 0.36 H new ATOM 0 HD2 HIS A 6 12.746 -27.168 22.960 1.00 0.46 H new ATOM 0 HE1 HIS A 6 10.152 -30.315 21.872 1.00 0.45 H new ATOM 0 HE2 HIS A 6 11.188 -29.087 23.868 1.00 0.47 H new ATOM 86 N LEU A 7 11.555 -27.056 16.706 1.00 0.18 N ATOM 87 CA LEU A 7 11.956 -27.092 15.304 1.00 0.19 C ATOM 88 C LEU A 7 11.416 -25.874 14.560 1.00 0.22 C ATOM 89 O LEU A 7 10.471 -25.228 15.014 1.00 0.42 O ATOM 90 CB LEU A 7 11.432 -28.368 14.643 1.00 0.19 C ATOM 91 CG LEU A 7 12.404 -29.519 14.915 1.00 0.18 C ATOM 92 CD1 LEU A 7 12.635 -29.649 16.422 1.00 0.17 C ATOM 93 CD2 LEU A 7 11.811 -30.823 14.377 1.00 0.24 C ATOM 0 H LEU A 7 10.707 -27.580 16.919 1.00 0.18 H new ATOM 0 HA LEU A 7 13.045 -27.079 15.258 1.00 0.19 H new ATOM 0 HB2 LEU A 7 10.444 -28.613 15.032 1.00 0.19 H new ATOM 0 HB3 LEU A 7 11.323 -28.216 13.569 1.00 0.19 H new ATOM 0 HG LEU A 7 13.353 -29.317 14.419 1.00 0.18 H new ATOM 0 HD11 LEU A 7 13.327 -30.469 16.615 1.00 0.17 H new ATOM 0 HD12 LEU A 7 13.056 -28.720 16.807 1.00 0.17 H new ATOM 0 HD13 LEU A 7 11.686 -29.851 16.919 1.00 0.17 H new ATOM 0 HD21 LEU A 7 12.502 -31.644 14.570 1.00 0.24 H new ATOM 0 HD22 LEU A 7 10.862 -31.023 14.874 1.00 0.24 H new ATOM 0 HD23 LEU A 7 11.646 -30.732 13.303 1.00 0.24 H new ATOM 105 N LYS A 8 12.023 -25.565 13.418 1.00 0.27 N ATOM 106 CA LYS A 8 11.593 -24.420 12.623 1.00 0.34 C ATOM 107 C LYS A 8 11.811 -24.688 11.137 1.00 0.40 C ATOM 108 O LYS A 8 12.920 -25.012 10.710 1.00 0.53 O ATOM 109 CB LYS A 8 12.376 -23.174 13.039 1.00 0.39 C ATOM 110 CG LYS A 8 13.844 -23.335 12.640 1.00 0.49 C ATOM 111 CD LYS A 8 14.100 -22.604 11.320 1.00 0.57 C ATOM 112 CE LYS A 8 14.214 -21.100 11.583 1.00 0.69 C ATOM 113 NZ LYS A 8 15.651 -20.726 11.715 1.00 1.40 N ATOM 0 H LYS A 8 12.807 -26.086 13.025 1.00 0.27 H new ATOM 0 HA LYS A 8 10.530 -24.257 12.799 1.00 0.34 H new ATOM 0 HB2 LYS A 8 11.953 -22.290 12.561 1.00 0.39 H new ATOM 0 HB3 LYS A 8 12.295 -23.024 14.116 1.00 0.39 H new ATOM 0 HG2 LYS A 8 14.490 -22.934 13.421 1.00 0.49 H new ATOM 0 HG3 LYS A 8 14.089 -24.392 12.536 1.00 0.49 H new ATOM 0 HD2 LYS A 8 15.016 -22.974 10.859 1.00 0.57 H new ATOM 0 HD3 LYS A 8 13.288 -22.801 10.620 1.00 0.57 H new ATOM 0 HE2 LYS A 8 13.755 -20.542 10.767 1.00 0.69 H new ATOM 0 HE3 LYS A 8 13.674 -20.837 12.492 1.00 0.69 H new ATOM 0 HZ1 LYS A 8 15.729 -19.704 11.894 1.00 1.40 H new ATOM 0 HZ2 LYS A 8 16.075 -21.249 12.508 1.00 1.40 H new ATOM 0 HZ3 LYS A 8 16.154 -20.963 10.836 1.00 1.40 H new ATOM 127 N GLY A 9 10.746 -24.549 10.354 1.00 0.36 N ATOM 128 CA GLY A 9 10.830 -24.777 8.916 1.00 0.41 C ATOM 129 C GLY A 9 10.121 -26.071 8.531 1.00 0.42 C ATOM 130 O GLY A 9 9.232 -26.538 9.242 1.00 0.55 O ATOM 0 H GLY A 9 9.820 -24.281 10.688 1.00 0.36 H new ATOM 0 HA2 GLY A 9 10.381 -23.939 8.383 1.00 0.41 H new ATOM 0 HA3 GLY A 9 11.875 -24.825 8.611 1.00 0.41 H new ATOM 134 N ARG A 10 10.521 -26.644 7.402 1.00 0.43 N ATOM 135 CA ARG A 10 9.918 -27.885 6.930 1.00 0.43 C ATOM 136 C ARG A 10 10.186 -29.018 7.915 1.00 0.35 C ATOM 137 O ARG A 10 9.466 -30.016 7.939 1.00 0.44 O ATOM 138 CB ARG A 10 10.488 -28.256 5.558 1.00 0.48 C ATOM 139 CG ARG A 10 10.388 -27.051 4.620 1.00 0.62 C ATOM 140 CD ARG A 10 10.001 -27.525 3.218 1.00 0.72 C ATOM 141 NE ARG A 10 10.962 -28.509 2.731 1.00 0.95 N ATOM 142 CZ ARG A 10 10.737 -29.199 1.618 1.00 1.26 C ATOM 143 NH1 ARG A 10 9.638 -29.005 0.941 1.00 1.45 N ATOM 144 NH2 ARG A 10 11.615 -30.071 1.202 1.00 1.47 N ATOM 0 H ARG A 10 11.255 -26.272 6.800 1.00 0.43 H new ATOM 0 HA ARG A 10 8.842 -27.735 6.848 1.00 0.43 H new ATOM 0 HB2 ARG A 10 11.528 -28.568 5.657 1.00 0.48 H new ATOM 0 HB3 ARG A 10 9.940 -29.101 5.141 1.00 0.48 H new ATOM 0 HG2 ARG A 10 9.646 -26.346 4.995 1.00 0.62 H new ATOM 0 HG3 ARG A 10 11.341 -26.523 4.587 1.00 0.62 H new ATOM 0 HD2 ARG A 10 9.002 -27.961 3.237 1.00 0.72 H new ATOM 0 HD3 ARG A 10 9.964 -26.675 2.537 1.00 0.72 H new ATOM 0 HE ARG A 10 11.822 -28.670 3.255 1.00 0.95 H new ATOM 0 HH11 ARG A 10 8.952 -28.324 1.266 1.00 1.45 H new ATOM 0 HH12 ARG A 10 9.465 -29.535 0.087 1.00 1.45 H new ATOM 0 HH21 ARG A 10 12.474 -30.223 1.731 1.00 1.47 H new ATOM 0 HH22 ARG A 10 11.442 -30.601 0.348 1.00 1.47 H new ATOM 158 N GLU A 11 11.226 -28.857 8.728 1.00 0.28 N ATOM 159 CA GLU A 11 11.578 -29.876 9.711 1.00 0.25 C ATOM 160 C GLU A 11 10.340 -30.333 10.473 1.00 0.25 C ATOM 161 O GLU A 11 10.102 -31.532 10.627 1.00 0.41 O ATOM 162 CB GLU A 11 12.609 -29.319 10.695 1.00 0.26 C ATOM 163 CG GLU A 11 13.906 -28.996 9.951 1.00 0.31 C ATOM 164 CD GLU A 11 15.017 -28.693 10.950 1.00 0.33 C ATOM 165 OE1 GLU A 11 15.240 -29.513 11.825 1.00 0.66 O ATOM 166 OE2 GLU A 11 15.630 -27.646 10.825 1.00 0.95 O ATOM 0 H GLU A 11 11.835 -28.039 8.726 1.00 0.28 H new ATOM 0 HA GLU A 11 12.004 -30.731 9.185 1.00 0.25 H new ATOM 0 HB2 GLU A 11 12.220 -28.421 11.175 1.00 0.26 H new ATOM 0 HB3 GLU A 11 12.802 -30.045 11.485 1.00 0.26 H new ATOM 0 HG2 GLU A 11 14.192 -29.837 9.320 1.00 0.31 H new ATOM 0 HG3 GLU A 11 13.754 -28.141 9.293 1.00 0.31 H new ATOM 173 N ILE A 12 9.554 -29.374 10.949 1.00 0.15 N ATOM 174 CA ILE A 12 8.342 -29.692 11.695 1.00 0.14 C ATOM 175 C ILE A 12 7.150 -29.805 10.750 1.00 0.16 C ATOM 176 O ILE A 12 6.180 -30.504 11.039 1.00 0.21 O ATOM 177 CB ILE A 12 8.068 -28.607 12.737 1.00 0.17 C ATOM 178 CG1 ILE A 12 6.875 -29.021 13.601 1.00 0.19 C ATOM 179 CG2 ILE A 12 7.752 -27.287 12.031 1.00 0.27 C ATOM 180 CD1 ILE A 12 6.664 -27.990 14.711 1.00 0.25 C ATOM 0 H ILE A 12 9.732 -28.376 10.833 1.00 0.15 H new ATOM 0 HA ILE A 12 8.487 -30.648 12.198 1.00 0.14 H new ATOM 0 HB ILE A 12 8.948 -28.479 13.367 1.00 0.17 H new ATOM 0 HG12 ILE A 12 5.978 -29.098 12.987 1.00 0.19 H new ATOM 0 HG13 ILE A 12 7.051 -30.006 14.034 1.00 0.19 H new ATOM 0 HG21 ILE A 12 7.557 -26.514 12.775 1.00 0.27 H new ATOM 0 HG22 ILE A 12 8.601 -26.991 11.415 1.00 0.27 H new ATOM 0 HG23 ILE A 12 6.872 -27.413 11.400 1.00 0.27 H new ATOM 0 HD11 ILE A 12 5.814 -28.286 15.326 1.00 0.25 H new ATOM 0 HD12 ILE A 12 7.559 -27.935 15.331 1.00 0.25 H new ATOM 0 HD13 ILE A 12 6.469 -27.013 14.268 1.00 0.25 H new ATOM 192 N GLY A 13 7.233 -29.112 9.619 1.00 0.21 N ATOM 193 CA GLY A 13 6.156 -29.141 8.636 1.00 0.26 C ATOM 194 C GLY A 13 6.069 -30.507 7.965 1.00 0.29 C ATOM 195 O GLY A 13 5.142 -30.775 7.201 1.00 0.37 O ATOM 0 H GLY A 13 8.028 -28.528 9.362 1.00 0.21 H new ATOM 0 HA2 GLY A 13 5.208 -28.909 9.122 1.00 0.26 H new ATOM 0 HA3 GLY A 13 6.325 -28.371 7.883 1.00 0.26 H new ATOM 199 N MET A 14 7.041 -31.366 8.254 1.00 0.25 N ATOM 200 CA MET A 14 7.065 -32.702 7.670 1.00 0.31 C ATOM 201 C MET A 14 6.974 -33.768 8.758 1.00 0.36 C ATOM 202 O MET A 14 6.593 -34.908 8.492 1.00 0.58 O ATOM 203 CB MET A 14 8.354 -32.899 6.869 1.00 0.32 C ATOM 204 CG MET A 14 8.433 -31.849 5.760 1.00 0.31 C ATOM 205 SD MET A 14 7.054 -32.078 4.611 1.00 0.32 S ATOM 206 CE MET A 14 6.526 -30.349 4.541 1.00 0.66 C ATOM 0 H MET A 14 7.817 -31.163 8.884 1.00 0.25 H new ATOM 0 HA MET A 14 6.205 -32.802 7.008 1.00 0.31 H new ATOM 0 HB2 MET A 14 9.219 -32.814 7.526 1.00 0.32 H new ATOM 0 HB3 MET A 14 8.377 -33.900 6.438 1.00 0.32 H new ATOM 0 HG2 MET A 14 8.400 -30.848 6.190 1.00 0.31 H new ATOM 0 HG3 MET A 14 9.381 -31.936 5.229 1.00 0.31 H new ATOM 0 HE1 MET A 14 5.444 -30.294 4.662 1.00 0.66 H new ATOM 0 HE2 MET A 14 7.009 -29.788 5.341 1.00 0.66 H new ATOM 0 HE3 MET A 14 6.806 -29.922 3.578 1.00 0.66 H new