USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 hydrogens (9 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 Set 1.1: A 1 VAL N :NH3+ -111:sc= 0.00843 (180deg=0) USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0.00818 X(o=0.017,f=-0.15) 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 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.665 12.405 5.507 1.00 0.00 N ATOM 2 CA VAL A 1 12.260 11.535 4.461 1.00 0.00 C ATOM 3 C VAL A 1 11.145 10.861 3.598 1.00 0.00 C ATOM 4 O VAL A 1 10.556 9.844 3.977 1.00 0.00 O ATOM 5 CB VAL A 1 13.333 10.580 5.089 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.801 9.466 6.021 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.257 9.929 4.042 1.00 0.00 C ATOM 0 H1 VAL A 1 11.867 13.401 5.286 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.636 12.259 5.536 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.075 12.165 6.432 1.00 0.00 H new ATOM 0 HA VAL A 1 12.821 12.129 3.739 1.00 0.00 H new ATOM 0 HB VAL A 1 13.893 11.277 5.713 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.636 8.873 6.392 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.274 9.916 6.862 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.118 8.823 5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.975 9.281 4.544 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.660 9.339 3.346 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.790 10.706 3.494 1.00 0.00 H new ATOM 18 N CYS A 2 10.894 11.381 2.390 1.00 0.00 N ATOM 19 CA CYS A 2 9.867 10.835 1.466 1.00 0.00 C ATOM 20 C CYS A 2 10.061 9.374 0.918 1.00 0.00 C ATOM 21 O CYS A 2 9.094 8.610 0.874 1.00 0.00 O ATOM 22 CB CYS A 2 9.744 11.900 0.364 1.00 0.00 C ATOM 23 SG CYS A 2 11.317 12.202 -0.466 1.00 0.00 S ATOM 0 H CYS A 2 11.391 12.190 2.017 1.00 0.00 H new ATOM 0 HA CYS A 2 8.944 10.670 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.004 11.579 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.379 12.831 0.799 1.00 0.00 H new ATOM 28 N CYS A 3 11.273 8.989 0.485 1.00 0.00 N ATOM 29 CA CYS A 3 11.491 7.757 -0.312 1.00 0.00 C ATOM 30 C CYS A 3 11.495 6.401 0.479 1.00 0.00 C ATOM 31 O CYS A 3 10.575 5.595 0.313 1.00 0.00 O ATOM 32 CB CYS A 3 12.721 8.045 -1.204 1.00 0.00 C ATOM 33 SG CYS A 3 14.272 8.075 -0.274 1.00 0.00 S ATOM 0 H CYS A 3 12.127 9.514 0.672 1.00 0.00 H new ATOM 0 HA CYS A 3 10.619 7.552 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.785 7.285 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.584 9.004 -1.704 1.00 0.00 H new ATOM 38 N GLY A 4 12.517 6.129 1.306 1.00 0.00 N ATOM 39 CA GLY A 4 12.779 4.760 1.841 1.00 0.00 C ATOM 40 C GLY A 4 14.265 4.411 2.067 1.00 0.00 C ATOM 41 O GLY A 4 14.643 4.032 3.174 1.00 0.00 O ATOM 0 H GLY A 4 13.183 6.832 1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.250 4.651 2.788 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.353 4.031 1.152 1.00 0.00 H new ATOM 45 N TYR A 5 15.112 4.560 1.035 1.00 0.00 N ATOM 46 CA TYR A 5 16.591 4.731 1.204 1.00 0.00 C ATOM 47 C TYR A 5 16.962 6.099 1.879 1.00 0.00 C ATOM 48 O TYR A 5 16.340 7.132 1.604 1.00 0.00 O ATOM 49 CB TYR A 5 17.238 4.587 -0.204 1.00 0.00 C ATOM 50 CG TYR A 5 18.773 4.656 -0.223 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.527 3.564 0.206 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.427 5.831 -0.609 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.917 3.639 0.243 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.816 5.903 -0.579 1.00 0.00 C ATOM 55 CZ TYR A 5 21.560 4.810 -0.149 1.00 0.00 C ATOM 56 OH TYR A 5 22.922 4.906 -0.082 1.00 0.00 O ATOM 0 H TYR A 5 14.808 4.567 0.061 1.00 0.00 H new ATOM 0 HA TYR A 5 16.976 3.967 1.879 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.927 3.635 -0.635 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.846 5.373 -0.850 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.030 2.655 0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.851 6.686 -0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.496 2.790 0.575 1.00 0.00 H new ATOM 0 HE2 TYR A 5 21.317 6.808 -0.890 1.00 0.00 H new ATOM 0 HH TYR A 5 23.203 5.791 -0.395 1.00 0.00 H new ATOM 66 N LYS A 6 17.975 6.134 2.759 1.00 0.00 N ATOM 67 CA LYS A 6 18.128 7.291 3.704 1.00 0.00 C ATOM 68 C LYS A 6 19.070 8.473 3.271 1.00 0.00 C ATOM 69 O LYS A 6 19.565 9.232 4.108 1.00 0.00 O ATOM 70 CB LYS A 6 18.371 6.716 5.129 1.00 0.00 C ATOM 71 CG LYS A 6 17.238 5.853 5.754 1.00 0.00 C ATOM 72 CD LYS A 6 15.844 6.524 5.772 1.00 0.00 C ATOM 73 CE LYS A 6 14.753 5.751 6.525 1.00 0.00 C ATOM 74 NZ LYS A 6 14.877 5.956 7.982 1.00 0.00 N ATOM 0 H LYS A 6 18.687 5.409 2.849 1.00 0.00 H new ATOM 0 HA LYS A 6 17.191 7.848 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.277 6.111 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.568 7.552 5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.167 4.916 5.201 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.516 5.599 6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 6 15.941 7.513 6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.517 6.672 4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.770 6.080 6.189 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.829 4.688 6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.130 5.424 8.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.808 5.620 8.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.781 6.968 8.200 1.00 0.00 H new ATOM 87 N LEU A 7 19.218 8.737 1.965 1.00 0.00 N ATOM 88 CA LEU A 7 19.815 10.006 1.432 1.00 0.00 C ATOM 89 C LEU A 7 18.805 11.164 1.066 1.00 0.00 C ATOM 90 O LEU A 7 19.230 12.254 0.672 1.00 0.00 O ATOM 91 CB LEU A 7 20.690 9.530 0.234 1.00 0.00 C ATOM 92 CG LEU A 7 21.675 10.534 -0.413 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.741 11.046 0.572 1.00 0.00 C ATOM 94 CD2 LEU A 7 22.376 9.849 -1.595 1.00 0.00 C ATOM 0 H LEU A 7 18.932 8.086 1.234 1.00 0.00 H new ATOM 0 HA LEU A 7 20.388 10.510 2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 7 21.268 8.669 0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 7 20.017 9.177 -0.547 1.00 0.00 H new ATOM 0 HG LEU A 7 21.094 11.397 -0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 7 23.402 11.746 0.061 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.253 11.550 1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.324 10.205 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 7 23.073 10.547 -2.059 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.921 8.975 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.632 9.538 -2.328 1.00 0.00 H new ATOM 106 N CYS A 8 17.481 10.968 1.200 1.00 0.00 N ATOM 107 CA CYS A 8 16.461 11.837 0.556 1.00 0.00 C ATOM 108 C CYS A 8 16.203 13.253 1.170 1.00 0.00 C ATOM 109 O CYS A 8 15.938 14.180 0.394 1.00 0.00 O ATOM 110 CB CYS A 8 15.175 10.985 0.442 1.00 0.00 C ATOM 111 SG CYS A 8 15.409 9.652 -0.756 1.00 0.00 S ATOM 0 H CYS A 8 17.083 10.209 1.753 1.00 0.00 H new ATOM 0 HA CYS A 8 16.861 12.134 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.920 10.567 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.339 11.615 0.137 1.00 0.00 H new ATOM 116 N HIS A 9 16.237 13.448 2.500 1.00 0.00 N ATOM 117 CA HIS A 9 15.767 14.710 3.134 1.00 0.00 C ATOM 118 C HIS A 9 16.883 15.813 3.272 1.00 0.00 C ATOM 119 O HIS A 9 17.952 15.475 3.797 1.00 0.00 O ATOM 120 CB HIS A 9 15.099 14.313 4.479 1.00 0.00 C ATOM 121 CG HIS A 9 13.941 15.219 4.878 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.805 15.387 4.092 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.820 15.914 6.086 1.00 0.00 C ATOM 124 CE1 HIS A 9 12.078 16.191 4.927 1.00 0.00 C ATOM 125 NE2 HIS A 9 12.604 16.565 6.128 1.00 0.00 N ATOM 0 H HIS A 9 16.583 12.754 3.163 1.00 0.00 H new ATOM 0 HA HIS A 9 15.040 15.203 2.489 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.738 13.287 4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.851 14.331 5.268 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.565 15.937 6.867 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.094 16.527 4.637 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.209 17.161 6.855 1.00 0.00 H new HETATM 133 N HYP A 10 16.731 17.107 2.848 1.00 0.00 N HETATM 134 CA HYP A 10 15.430 17.736 2.482 1.00 0.00 C HETATM 135 C HYP A 10 14.798 17.315 1.110 1.00 0.00 C HETATM 136 O HYP A 10 15.458 17.237 0.067 1.00 0.00 O HETATM 137 CB HYP A 10 15.759 19.241 2.557 1.00 0.00 C HETATM 138 CG HYP A 10 17.260 19.363 2.327 1.00 0.00 C HETATM 139 CD HYP A 10 17.813 18.103 2.992 1.00 0.00 C HETATM 140 OD1 HYP A 10 17.747 20.555 2.932 1.00 0.00 O HETATM 0 HD23 HYP A 10 18.054 18.280 4.040 1.00 0.00 H new HETATM 0 HD22 HYP A 10 18.730 17.767 2.507 1.00 0.00 H new HETATM 0 HG HYP A 10 17.551 19.432 1.279 1.00 0.00 H new HETATM 0 HD1 HYP A 10 18.713 20.627 2.782 1.00 0.00 H new HETATM 0 HB3 HYP A 10 15.204 19.798 1.803 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.480 19.652 3.527 1.00 0.00 H new HETATM 0 HA HYP A 10 14.639 17.405 3.155 1.00 0.00 H new ATOM 148 N CYS A 11 13.496 17.001 1.166 1.00 0.00 N ATOM 149 CA CYS A 11 12.766 16.380 0.035 1.00 0.00 C ATOM 150 C CYS A 11 11.673 17.331 -0.520 1.00 0.00 C ATOM 151 O CYS A 11 10.752 17.779 0.165 1.00 0.00 O ATOM 152 CB CYS A 11 12.215 15.027 0.521 1.00 0.00 C ATOM 153 SG CYS A 11 11.484 14.153 -0.878 1.00 0.00 S ATOM 0 H CYS A 11 12.916 17.166 1.988 1.00 0.00 H new ATOM 0 HA CYS A 11 13.433 16.201 -0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.015 14.431 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.468 15.182 1.300 1.00 0.00 H new HETATM 158 N NH2 A 12 11.846 17.642 -1.839 1.00 0.00 N TER 161 NH2 A 12