USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (7 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -175:sc= 0 (180deg=-0.0123) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= 0.0021 X(o=0.0021,f=-0.26) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.207 7.856 4.846 1.00 0.00 N ATOM 2 CA VAL A 1 8.727 8.088 3.463 1.00 0.00 C ATOM 3 C VAL A 1 9.253 9.551 3.263 1.00 0.00 C ATOM 4 O VAL A 1 8.679 10.518 3.780 1.00 0.00 O ATOM 5 CB VAL A 1 7.725 7.632 2.346 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.512 6.101 2.317 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.351 8.341 2.360 1.00 0.00 C ATOM 0 H1 VAL A 1 7.949 6.855 4.957 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.942 8.103 5.539 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.368 8.449 5.005 1.00 0.00 H new ATOM 0 HA VAL A 1 9.595 7.438 3.350 1.00 0.00 H new ATOM 0 HB VAL A 1 8.229 7.946 1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.809 5.846 1.524 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.464 5.605 2.131 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.112 5.771 3.276 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.734 7.954 1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.856 8.156 3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.494 9.413 2.228 1.00 0.00 H new ATOM 18 N CYS A 2 10.364 9.712 2.523 1.00 0.00 N ATOM 19 CA CYS A 2 11.018 11.028 2.283 1.00 0.00 C ATOM 20 C CYS A 2 11.236 11.288 0.749 1.00 0.00 C ATOM 21 O CYS A 2 10.244 11.350 0.015 1.00 0.00 O ATOM 22 CB CYS A 2 12.240 11.077 3.231 1.00 0.00 C ATOM 23 SG CYS A 2 12.736 12.785 3.495 1.00 0.00 S ATOM 0 H CYS A 2 10.842 8.934 2.069 1.00 0.00 H new ATOM 0 HA CYS A 2 10.403 11.891 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.992 10.609 4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.067 10.510 2.803 1.00 0.00 H new ATOM 28 N CYS A 3 12.475 11.441 0.235 1.00 0.00 N ATOM 29 CA CYS A 3 12.721 11.639 -1.222 1.00 0.00 C ATOM 30 C CYS A 3 12.791 10.277 -1.992 1.00 0.00 C ATOM 31 O CYS A 3 13.807 9.574 -1.980 1.00 0.00 O ATOM 32 CB CYS A 3 13.985 12.510 -1.374 1.00 0.00 C ATOM 33 SG CYS A 3 14.295 12.811 -3.130 1.00 0.00 S ATOM 0 H CYS A 3 13.324 11.432 0.801 1.00 0.00 H new ATOM 0 HA CYS A 3 11.885 12.163 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.854 13.456 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.842 12.010 -0.922 1.00 0.00 H new ATOM 38 N GLY A 4 11.677 9.895 -2.635 1.00 0.00 N ATOM 39 CA GLY A 4 11.515 8.546 -3.250 1.00 0.00 C ATOM 40 C GLY A 4 10.914 7.496 -2.292 1.00 0.00 C ATOM 41 O GLY A 4 9.698 7.478 -2.082 1.00 0.00 O ATOM 0 H GLY A 4 10.863 10.499 -2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.876 8.631 -4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.487 8.195 -3.596 1.00 0.00 H new ATOM 45 N TYR A 5 11.759 6.642 -1.695 1.00 0.00 N ATOM 46 CA TYR A 5 11.345 5.746 -0.578 1.00 0.00 C ATOM 47 C TYR A 5 11.625 6.404 0.817 1.00 0.00 C ATOM 48 O TYR A 5 10.835 7.257 1.217 1.00 0.00 O ATOM 49 CB TYR A 5 11.889 4.312 -0.862 1.00 0.00 C ATOM 50 CG TYR A 5 11.369 3.205 0.078 1.00 0.00 C ATOM 51 CD1 TYR A 5 9.994 2.970 0.203 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.260 2.424 0.822 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.522 2.000 1.081 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.785 1.446 1.694 1.00 0.00 C ATOM 55 CZ TYR A 5 10.416 1.242 1.826 1.00 0.00 C ATOM 56 OH TYR A 5 9.938 0.316 2.711 1.00 0.00 O ATOM 0 H TYR A 5 12.739 6.545 -1.961 1.00 0.00 H new ATOM 0 HA TYR A 5 10.265 5.610 -0.522 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.635 4.043 -1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 5 12.977 4.336 -0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.296 3.546 -0.386 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.324 2.580 0.720 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.459 1.836 1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.479 0.848 2.266 1.00 0.00 H new ATOM 0 HH TYR A 5 10.689 -0.132 3.153 1.00 0.00 H new ATOM 66 N LYS A 6 12.680 6.040 1.563 1.00 0.00 N ATOM 67 CA LYS A 6 12.870 6.484 2.985 1.00 0.00 C ATOM 68 C LYS A 6 13.967 7.564 3.261 1.00 0.00 C ATOM 69 O LYS A 6 13.824 8.334 4.215 1.00 0.00 O ATOM 70 CB LYS A 6 13.119 5.228 3.860 1.00 0.00 C ATOM 71 CG LYS A 6 11.858 4.395 4.174 1.00 0.00 C ATOM 72 CD LYS A 6 12.218 3.160 5.015 1.00 0.00 C ATOM 73 CE LYS A 6 10.973 2.391 5.464 1.00 0.00 C ATOM 74 NZ LYS A 6 11.391 1.233 6.278 1.00 0.00 N ATOM 0 H LYS A 6 13.427 5.437 1.218 1.00 0.00 H new ATOM 0 HA LYS A 6 11.948 7.004 3.244 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.843 4.589 3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.573 5.542 4.800 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.135 5.009 4.711 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.382 4.082 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.862 2.500 4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.788 3.471 5.891 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.317 3.041 6.043 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.404 2.056 4.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.550 0.705 6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.001 0.611 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.917 1.566 7.111 1.00 0.00 H new ATOM 87 N LEU A 7 15.079 7.611 2.513 1.00 0.00 N ATOM 88 CA LEU A 7 16.207 8.545 2.788 1.00 0.00 C ATOM 89 C LEU A 7 15.875 10.025 2.399 1.00 0.00 C ATOM 90 O LEU A 7 15.404 10.315 1.293 1.00 0.00 O ATOM 91 CB LEU A 7 17.468 8.043 2.034 1.00 0.00 C ATOM 92 CG LEU A 7 18.330 6.925 2.673 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.614 5.571 2.793 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.590 6.727 1.818 1.00 0.00 C ATOM 0 H LEU A 7 15.232 7.011 1.703 1.00 0.00 H new ATOM 0 HA LEU A 7 16.390 8.551 3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.147 7.691 1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.116 8.903 1.867 1.00 0.00 H new ATOM 0 HG LEU A 7 18.559 7.254 3.687 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.285 4.844 3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.725 5.683 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.323 5.224 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.207 5.942 2.256 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.302 6.440 0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.156 7.658 1.784 1.00 0.00 H new ATOM 106 N CYS A 8 16.153 10.978 3.305 1.00 0.00 N ATOM 107 CA CYS A 8 16.024 12.425 2.998 1.00 0.00 C ATOM 108 C CYS A 8 17.263 12.996 2.227 1.00 0.00 C ATOM 109 O CYS A 8 18.210 13.550 2.799 1.00 0.00 O ATOM 110 CB CYS A 8 15.745 13.152 4.326 1.00 0.00 C ATOM 111 SG CYS A 8 14.087 12.854 4.969 1.00 0.00 S ATOM 0 H CYS A 8 16.468 10.780 4.255 1.00 0.00 H new ATOM 0 HA CYS A 8 15.195 12.589 2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.477 12.833 5.068 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.884 14.223 4.182 1.00 0.00 H new ATOM 116 N HIS A 9 17.226 12.869 0.897 1.00 0.00 N ATOM 117 CA HIS A 9 18.270 13.423 -0.014 1.00 0.00 C ATOM 118 C HIS A 9 18.101 14.974 -0.250 1.00 0.00 C ATOM 119 O HIS A 9 16.981 15.486 -0.099 1.00 0.00 O ATOM 120 CB HIS A 9 18.229 12.666 -1.377 1.00 0.00 C ATOM 121 CG HIS A 9 18.113 11.143 -1.390 1.00 0.00 C ATOM 122 ND1 HIS A 9 16.981 10.517 -1.878 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.012 10.201 -0.865 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.277 9.227 -1.545 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.505 8.928 -1.029 1.00 0.00 N ATOM 0 H HIS A 9 16.476 12.381 0.407 1.00 0.00 H new ATOM 0 HA HIS A 9 19.238 13.276 0.466 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.387 13.062 -1.945 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.135 12.929 -1.924 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.164 10.906 -2.349 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.959 10.437 -0.402 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.544 8.447 -1.689 1.00 0.00 H new HETATM 133 N HYP A 10 19.125 15.760 -0.690 1.00 0.00 N HETATM 134 CA HYP A 10 18.912 17.159 -1.170 1.00 0.00 C HETATM 135 C HYP A 10 18.217 17.262 -2.580 1.00 0.00 C HETATM 136 O HYP A 10 18.844 17.587 -3.592 1.00 0.00 O HETATM 137 CB HYP A 10 20.358 17.696 -1.096 1.00 0.00 C HETATM 138 CG HYP A 10 21.232 16.492 -1.426 1.00 0.00 C HETATM 139 CD HYP A 10 20.541 15.332 -0.716 1.00 0.00 C HETATM 140 OD1 HYP A 10 22.561 16.687 -0.964 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.936 15.180 0.288 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.670 14.393 -1.255 1.00 0.00 H new HETATM 0 HG HYP A 10 21.329 16.314 -2.497 1.00 0.00 H new HETATM 0 HD1 HYP A 10 23.103 15.901 -1.185 1.00 0.00 H new HETATM 0 HB3 HYP A 10 20.516 18.508 -1.806 1.00 0.00 H new HETATM 0 HB2 HYP A 10 20.584 18.091 -0.105 1.00 0.00 H new HETATM 0 HA HYP A 10 18.201 17.742 -0.584 1.00 0.00 H new ATOM 148 N CYS A 11 16.904 16.973 -2.628 1.00 0.00 N ATOM 149 CA CYS A 11 16.131 16.869 -3.890 1.00 0.00 C ATOM 150 C CYS A 11 15.564 18.244 -4.339 1.00 0.00 C ATOM 151 O CYS A 11 14.520 18.741 -3.915 1.00 0.00 O ATOM 152 CB CYS A 11 15.030 15.813 -3.643 1.00 0.00 C ATOM 153 SG CYS A 11 15.740 14.175 -3.409 1.00 0.00 S ATOM 154 OXT CYS A 11 16.359 18.858 -5.259 1.00 0.00 O ATOM 0 H CYS A 11 16.343 16.804 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 11 16.769 16.557 -4.717 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.448 16.089 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.342 15.797 -4.488 1.00 0.00 H new TER 160 CYS A 11