USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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+ -135:sc= 0 (180deg=-0.797) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= -0.043 X(o=-0.043,f=-0.1) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.470 9.985 -6.355 1.00 0.00 N ATOM 2 CA VAL A 1 11.783 9.314 -5.212 1.00 0.00 C ATOM 3 C VAL A 1 10.859 10.332 -4.463 1.00 0.00 C ATOM 4 O VAL A 1 9.634 10.277 -4.607 1.00 0.00 O ATOM 5 CB VAL A 1 12.809 8.461 -4.367 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.236 7.884 -3.052 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.362 7.254 -5.152 1.00 0.00 C ATOM 0 H1 VAL A 1 12.422 9.375 -7.196 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.002 10.891 -6.558 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.466 10.157 -6.109 1.00 0.00 H new ATOM 0 HA VAL A 1 11.078 8.554 -5.548 1.00 0.00 H new ATOM 0 HB VAL A 1 13.589 9.187 -4.139 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.009 7.313 -2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.901 8.700 -2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.393 7.231 -3.278 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.062 6.702 -4.525 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.539 6.600 -5.440 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.876 7.606 -6.046 1.00 0.00 H new ATOM 18 N CYS A 2 11.425 11.239 -3.653 1.00 0.00 N ATOM 19 CA CYS A 2 10.677 11.981 -2.599 1.00 0.00 C ATOM 20 C CYS A 2 11.187 13.446 -2.325 1.00 0.00 C ATOM 21 O CYS A 2 11.775 14.084 -3.199 1.00 0.00 O ATOM 22 CB CYS A 2 10.780 11.044 -1.369 1.00 0.00 C ATOM 23 SG CYS A 2 12.446 11.031 -0.656 1.00 0.00 S ATOM 0 H CYS A 2 12.413 11.487 -3.701 1.00 0.00 H new ATOM 0 HA CYS A 2 9.648 12.180 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.065 11.363 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.504 10.031 -1.662 1.00 0.00 H new ATOM 28 N CYS A 3 11.023 13.963 -1.094 1.00 0.00 N ATOM 29 CA CYS A 3 11.884 15.041 -0.536 1.00 0.00 C ATOM 30 C CYS A 3 13.195 14.564 0.197 1.00 0.00 C ATOM 31 O CYS A 3 14.251 15.167 -0.011 1.00 0.00 O ATOM 32 CB CYS A 3 10.955 15.880 0.371 1.00 0.00 C ATOM 33 SG CYS A 3 11.875 17.044 1.399 1.00 0.00 S ATOM 0 H CYS A 3 10.293 13.651 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 3 12.304 15.626 -1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.244 16.428 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.375 15.214 1.010 1.00 0.00 H new ATOM 38 N GLY A 4 13.150 13.538 1.070 1.00 0.00 N ATOM 39 CA GLY A 4 14.272 13.197 1.998 1.00 0.00 C ATOM 40 C GLY A 4 14.838 11.765 1.925 1.00 0.00 C ATOM 41 O GLY A 4 14.574 10.960 2.815 1.00 0.00 O ATOM 0 H GLY A 4 12.344 12.919 1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.089 13.893 1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.932 13.374 3.018 1.00 0.00 H new ATOM 45 N TYR A 5 15.624 11.450 0.890 1.00 0.00 N ATOM 46 CA TYR A 5 16.258 10.109 0.670 1.00 0.00 C ATOM 47 C TYR A 5 17.350 10.237 -0.470 1.00 0.00 C ATOM 48 O TYR A 5 17.200 11.098 -1.345 1.00 0.00 O ATOM 49 CB TYR A 5 15.144 9.023 0.442 1.00 0.00 C ATOM 50 CG TYR A 5 15.458 7.683 -0.247 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.550 7.597 -1.642 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.655 6.533 0.522 1.00 0.00 C ATOM 53 CE1 TYR A 5 15.828 6.371 -2.249 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.934 5.313 -0.090 1.00 0.00 C ATOM 55 CZ TYR A 5 16.003 5.231 -1.476 1.00 0.00 C ATOM 56 OH TYR A 5 16.296 4.042 -2.090 1.00 0.00 O ATOM 0 H TYR A 5 15.853 12.121 0.157 1.00 0.00 H new ATOM 0 HA TYR A 5 16.799 9.761 1.550 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.727 8.786 1.421 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.351 9.498 -0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.406 8.479 -2.248 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.591 6.590 1.599 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.907 6.309 -3.324 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.097 4.431 0.512 1.00 0.00 H new ATOM 0 HH TYR A 5 16.390 3.339 -1.414 1.00 0.00 H new ATOM 66 N PRO A 6 18.445 9.423 -0.556 1.00 0.00 N ATOM 67 CA PRO A 6 19.425 9.429 -1.694 1.00 0.00 C ATOM 68 C PRO A 6 19.005 9.788 -3.163 1.00 0.00 C ATOM 69 O PRO A 6 19.576 10.700 -3.765 1.00 0.00 O ATOM 70 CB PRO A 6 20.034 8.012 -1.564 1.00 0.00 C ATOM 71 CG PRO A 6 19.141 7.242 -0.603 1.00 0.00 C ATOM 72 CD PRO A 6 18.733 8.320 0.383 1.00 0.00 C ATOM 0 HA PRO A 6 20.082 10.291 -1.576 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.076 7.518 -2.535 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.056 8.062 -1.188 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.280 6.805 -1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.674 6.425 -0.117 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.862 8.037 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.529 8.567 1.085 1.00 0.00 H new ATOM 80 N LEU A 7 18.002 9.104 -3.721 1.00 0.00 N ATOM 81 CA LEU A 7 17.482 9.364 -5.103 1.00 0.00 C ATOM 82 C LEU A 7 16.390 10.504 -5.250 1.00 0.00 C ATOM 83 O LEU A 7 15.826 10.697 -6.333 1.00 0.00 O ATOM 84 CB LEU A 7 16.907 8.013 -5.605 1.00 0.00 C ATOM 85 CG LEU A 7 17.841 6.846 -6.025 1.00 0.00 C ATOM 86 CD1 LEU A 7 18.848 6.360 -4.971 1.00 0.00 C ATOM 87 CD2 LEU A 7 16.952 5.657 -6.410 1.00 0.00 C ATOM 0 H LEU A 7 17.514 8.348 -3.241 1.00 0.00 H new ATOM 0 HA LEU A 7 18.315 9.744 -5.694 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.257 7.632 -4.818 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.272 8.237 -6.462 1.00 0.00 H new ATOM 0 HG LEU A 7 18.449 7.239 -6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.441 5.544 -5.384 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.507 7.182 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.311 6.009 -4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.578 4.817 -6.711 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.342 5.367 -5.554 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.303 5.941 -7.238 1.00 0.00 H new ATOM 99 N CYS A 8 16.049 11.244 -4.184 1.00 0.00 N ATOM 100 CA CYS A 8 14.869 12.140 -4.146 1.00 0.00 C ATOM 101 C CYS A 8 15.020 13.504 -4.893 1.00 0.00 C ATOM 102 O CYS A 8 16.082 14.133 -4.898 1.00 0.00 O ATOM 103 CB CYS A 8 14.554 12.294 -2.649 1.00 0.00 C ATOM 104 SG CYS A 8 13.893 10.742 -2.025 1.00 0.00 S ATOM 0 H CYS A 8 16.584 11.242 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 8 14.046 11.699 -4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.456 12.566 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.834 13.098 -2.497 1.00 0.00 H new ATOM 109 N HIS A 9 13.921 13.967 -5.499 1.00 0.00 N ATOM 110 CA HIS A 9 13.823 15.325 -6.110 1.00 0.00 C ATOM 111 C HIS A 9 13.881 16.525 -5.078 1.00 0.00 C ATOM 112 O HIS A 9 13.753 16.291 -3.868 1.00 0.00 O ATOM 113 CB HIS A 9 12.545 15.310 -7.016 1.00 0.00 C ATOM 114 CG HIS A 9 11.185 15.086 -6.348 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.480 16.092 -5.713 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.529 13.852 -6.208 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.458 15.345 -5.186 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.374 14.009 -5.466 1.00 0.00 N ATOM 0 H HIS A 9 13.065 13.420 -5.587 1.00 0.00 H new ATOM 0 HA HIS A 9 14.710 15.526 -6.710 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.502 16.261 -7.547 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.679 14.532 -7.767 1.00 0.00 H new ATOM 0 HD1 HIS A 9 10.665 17.093 -5.654 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.877 12.916 -6.620 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.720 15.811 -4.550 1.00 0.00 H new HETATM 126 N HYP A 10 14.084 17.821 -5.460 1.00 0.00 N HETATM 127 CA HYP A 10 13.934 18.976 -4.523 1.00 0.00 C HETATM 128 C HYP A 10 12.564 19.091 -3.768 1.00 0.00 C HETATM 129 O HYP A 10 11.492 18.853 -4.332 1.00 0.00 O HETATM 130 CB HYP A 10 14.188 20.176 -5.460 1.00 0.00 C HETATM 131 CG HYP A 10 13.811 19.647 -6.837 1.00 0.00 C HETATM 132 CD HYP A 10 14.426 18.255 -6.832 1.00 0.00 C HETATM 133 OD1 HYP A 10 14.330 20.472 -7.866 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.502 18.275 -7.005 1.00 0.00 H new HETATM 0 HD22 HYP A 10 13.993 17.606 -7.593 1.00 0.00 H new HETATM 0 HG HYP A 10 12.738 19.631 -7.029 1.00 0.00 H new HETATM 0 HD1 HYP A 10 14.074 20.107 -8.739 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.580 21.037 -5.182 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.229 20.497 -5.426 1.00 0.00 H new HETATM 0 HA HYP A 10 14.617 18.888 -3.678 1.00 0.00 H new ATOM 141 N CYS A 11 12.600 19.495 -2.492 1.00 0.00 N ATOM 142 CA CYS A 11 11.399 19.516 -1.619 1.00 0.00 C ATOM 143 C CYS A 11 10.350 20.609 -1.993 1.00 0.00 C ATOM 144 O CYS A 11 10.506 21.820 -1.816 1.00 0.00 O ATOM 145 CB CYS A 11 11.956 19.693 -0.196 1.00 0.00 C ATOM 146 SG CYS A 11 12.969 18.276 0.269 1.00 0.00 S ATOM 147 OXT CYS A 11 9.226 20.080 -2.562 1.00 0.00 O ATOM 0 H CYS A 11 13.451 19.816 -2.030 1.00 0.00 H new ATOM 0 HA CYS A 11 10.826 18.595 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.551 20.605 -0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.134 19.807 0.511 1.00 0.00 H new TER 153 CYS A 11