USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 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= 0.0621 (180deg=-0.0458) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.018) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 14.044 9.434 -6.302 1.00 0.00 N ATOM 2 CA VAL A 1 13.233 8.526 -5.438 1.00 0.00 C ATOM 3 C VAL A 1 11.877 9.180 -5.007 1.00 0.00 C ATOM 4 O VAL A 1 10.813 8.610 -5.257 1.00 0.00 O ATOM 5 CB VAL A 1 14.135 7.918 -4.296 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.375 7.248 -3.129 1.00 0.00 C ATOM 7 CG2 VAL A 1 15.092 6.844 -4.850 1.00 0.00 C ATOM 0 H1 VAL A 1 14.422 8.899 -7.110 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.444 10.209 -6.650 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.832 9.827 -5.749 1.00 0.00 H new ATOM 0 HA VAL A 1 12.896 7.660 -6.007 1.00 0.00 H new ATOM 0 HB VAL A 1 14.656 8.794 -3.910 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.090 6.865 -2.401 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.726 7.981 -2.649 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.771 6.425 -3.513 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.700 6.445 -4.038 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.513 6.038 -5.300 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.741 7.289 -5.604 1.00 0.00 H new ATOM 18 N CYS A 2 11.916 10.313 -4.291 1.00 0.00 N ATOM 19 CA CYS A 2 10.773 10.830 -3.482 1.00 0.00 C ATOM 20 C CYS A 2 10.883 12.368 -3.159 1.00 0.00 C ATOM 21 O CYS A 2 11.582 13.122 -3.845 1.00 0.00 O ATOM 22 CB CYS A 2 10.713 9.927 -2.215 1.00 0.00 C ATOM 23 SG CYS A 2 12.102 10.168 -1.085 1.00 0.00 S ATOM 0 H CYS A 2 12.742 10.910 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 2 9.839 10.771 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.783 10.126 -1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.685 8.882 -2.525 1.00 0.00 H new ATOM 28 N CYS A 3 10.240 12.827 -2.071 1.00 0.00 N ATOM 29 CA CYS A 3 10.686 14.008 -1.287 1.00 0.00 C ATOM 30 C CYS A 3 11.158 13.595 0.156 1.00 0.00 C ATOM 31 O CYS A 3 10.347 13.159 0.979 1.00 0.00 O ATOM 32 CB CYS A 3 9.498 14.988 -1.270 1.00 0.00 C ATOM 33 SG CYS A 3 9.924 16.468 -0.339 1.00 0.00 S ATOM 0 H CYS A 3 9.393 12.393 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 3 11.557 14.483 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.225 15.258 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.627 14.507 -0.824 1.00 0.00 H new ATOM 38 N GLY A 4 12.459 13.739 0.475 1.00 0.00 N ATOM 39 CA GLY A 4 12.975 13.591 1.876 1.00 0.00 C ATOM 40 C GLY A 4 13.833 12.354 2.214 1.00 0.00 C ATOM 41 O GLY A 4 13.449 11.533 3.046 1.00 0.00 O ATOM 0 H GLY A 4 13.183 13.958 -0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.565 14.478 2.108 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.117 13.594 2.548 1.00 0.00 H new ATOM 45 N TYR A 5 14.999 12.220 1.573 1.00 0.00 N ATOM 46 CA TYR A 5 15.836 10.977 1.552 1.00 0.00 C ATOM 47 C TYR A 5 17.145 11.278 0.717 1.00 0.00 C ATOM 48 O TYR A 5 17.077 12.099 -0.208 1.00 0.00 O ATOM 49 CB TYR A 5 14.989 9.797 0.965 1.00 0.00 C ATOM 50 CG TYR A 5 15.635 8.453 0.601 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.892 7.519 1.605 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.990 8.152 -0.720 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.533 6.320 1.306 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.583 6.925 -1.022 1.00 0.00 C ATOM 55 CZ TYR A 5 16.856 6.014 -0.011 1.00 0.00 C ATOM 56 OH TYR A 5 17.554 4.874 -0.292 1.00 0.00 O ATOM 0 H TYR A 5 15.413 12.982 1.036 1.00 0.00 H new ATOM 0 HA TYR A 5 16.142 10.676 2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.199 9.585 1.685 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.506 10.171 0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.592 7.728 2.621 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.805 8.870 -1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.779 5.627 2.097 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.830 6.684 -2.045 1.00 0.00 H new ATOM 0 HH TYR A 5 17.697 4.808 -1.259 1.00 0.00 H new ATOM 66 N PRO A 6 18.345 10.656 0.929 1.00 0.00 N ATOM 67 CA PRO A 6 19.526 10.767 0.005 1.00 0.00 C ATOM 68 C PRO A 6 19.340 10.923 -1.544 1.00 0.00 C ATOM 69 O PRO A 6 19.861 11.864 -2.145 1.00 0.00 O ATOM 70 CB PRO A 6 20.319 9.493 0.389 1.00 0.00 C ATOM 71 CG PRO A 6 19.330 8.593 1.116 1.00 0.00 C ATOM 72 CD PRO A 6 18.574 9.615 1.950 1.00 0.00 C ATOM 0 HA PRO A 6 20.003 11.735 0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.719 8.999 -0.497 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.167 9.738 1.028 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.677 8.056 0.428 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.828 7.844 1.732 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.644 9.217 2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.159 9.980 2.794 1.00 0.00 H new ATOM 80 N LEU A 7 18.595 10.015 -2.178 1.00 0.00 N ATOM 81 CA LEU A 7 18.295 10.061 -3.642 1.00 0.00 C ATOM 82 C LEU A 7 17.067 10.956 -4.075 1.00 0.00 C ATOM 83 O LEU A 7 16.719 10.983 -5.255 1.00 0.00 O ATOM 84 CB LEU A 7 18.064 8.592 -4.089 1.00 0.00 C ATOM 85 CG LEU A 7 19.239 7.578 -4.170 1.00 0.00 C ATOM 86 CD1 LEU A 7 20.079 7.374 -2.899 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.662 6.215 -4.569 1.00 0.00 C ATOM 0 H LEU A 7 18.173 9.217 -1.703 1.00 0.00 H new ATOM 0 HA LEU A 7 19.143 10.541 -4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.323 8.167 -3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.607 8.629 -5.078 1.00 0.00 H new ATOM 0 HG LEU A 7 19.927 8.012 -4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.863 6.642 -3.094 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.532 8.321 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.439 7.014 -2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.468 5.484 -4.633 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.938 5.893 -3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.169 6.298 -5.538 1.00 0.00 H new ATOM 99 N CYS A 8 16.382 11.658 -3.160 1.00 0.00 N ATOM 100 CA CYS A 8 15.100 12.346 -3.441 1.00 0.00 C ATOM 101 C CYS A 8 15.255 13.837 -3.881 1.00 0.00 C ATOM 102 O CYS A 8 15.934 14.648 -3.245 1.00 0.00 O ATOM 103 CB CYS A 8 14.272 12.144 -2.169 1.00 0.00 C ATOM 104 SG CYS A 8 13.819 10.408 -2.080 1.00 0.00 S ATOM 0 H CYS A 8 16.699 11.769 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 8 14.600 11.923 -4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.846 12.435 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.381 12.771 -2.190 1.00 0.00 H new ATOM 109 N HIS A 9 14.604 14.171 -4.998 1.00 0.00 N ATOM 110 CA HIS A 9 14.724 15.487 -5.684 1.00 0.00 C ATOM 111 C HIS A 9 14.012 16.727 -5.010 1.00 0.00 C ATOM 112 O HIS A 9 13.160 16.531 -4.133 1.00 0.00 O ATOM 113 CB HIS A 9 14.245 15.252 -7.152 1.00 0.00 C ATOM 114 CG HIS A 9 12.771 14.890 -7.367 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.811 15.832 -7.683 1.00 0.00 N ATOM 116 CD2 HIS A 9 12.195 13.612 -7.259 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.712 15.019 -7.745 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.839 13.680 -7.509 1.00 0.00 N ATOM 0 H HIS A 9 13.964 13.532 -5.470 1.00 0.00 H new ATOM 0 HA HIS A 9 15.767 15.798 -5.618 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.456 16.156 -7.723 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.853 14.455 -7.580 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.735 12.709 -7.016 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.744 15.436 -7.981 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.135 12.942 -7.516 1.00 0.00 H new HETATM 126 N HYP A 10 14.264 18.009 -5.420 1.00 0.00 N HETATM 127 CA HYP A 10 13.392 19.178 -5.092 1.00 0.00 C HETATM 128 C HYP A 10 11.830 18.993 -5.165 1.00 0.00 C HETATM 129 O HYP A 10 11.278 18.541 -6.174 1.00 0.00 O HETATM 130 CB HYP A 10 13.919 20.265 -6.059 1.00 0.00 C HETATM 131 CG HYP A 10 14.944 19.595 -6.972 1.00 0.00 C HETATM 132 CD HYP A 10 15.467 18.416 -6.174 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.982 20.492 -7.336 1.00 0.00 O HETATM 0 HD23 HYP A 10 16.287 18.699 -5.514 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.837 17.618 -6.817 1.00 0.00 H new HETATM 0 HG HYP A 10 14.503 19.276 -7.916 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.622 20.032 -7.919 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.102 20.690 -6.643 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.375 21.085 -5.505 1.00 0.00 H new HETATM 0 HA HYP A 10 13.473 19.413 -4.031 1.00 0.00 H new ATOM 141 N CYS A 11 11.133 19.319 -4.068 1.00 0.00 N ATOM 142 CA CYS A 11 9.728 18.902 -3.844 1.00 0.00 C ATOM 143 C CYS A 11 8.677 19.840 -4.501 1.00 0.00 C ATOM 144 O CYS A 11 8.463 21.000 -4.143 1.00 0.00 O ATOM 145 CB CYS A 11 9.562 18.834 -2.313 1.00 0.00 C ATOM 146 SG CYS A 11 10.811 17.766 -1.565 1.00 0.00 S ATOM 147 OXT CYS A 11 7.999 19.238 -5.520 1.00 0.00 O ATOM 0 H CYS A 11 11.520 19.878 -3.308 1.00 0.00 H new ATOM 0 HA CYS A 11 9.541 17.941 -4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.638 19.836 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.568 18.460 -2.069 1.00 0.00 H new TER 153 CYS A 11