USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.767 5.850 -1.870 1.00 0.00 N ATOM 2 CA VAL A 1 9.499 6.636 -0.630 1.00 0.00 C ATOM 3 C VAL A 1 8.542 7.850 -0.859 1.00 0.00 C ATOM 4 O VAL A 1 7.505 7.947 -0.200 1.00 0.00 O ATOM 5 CB VAL A 1 10.792 6.976 0.204 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.311 5.778 1.019 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.003 7.539 -0.571 1.00 0.00 C ATOM 0 H1 VAL A 1 10.407 5.061 -1.649 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.872 5.475 -2.244 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.209 6.465 -2.582 1.00 0.00 H new ATOM 0 HA VAL A 1 8.938 5.962 0.018 1.00 0.00 H new ATOM 0 HB VAL A 1 10.410 7.774 0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.203 6.073 1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.541 5.453 1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.558 4.958 0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 1 12.822 7.729 0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.323 6.816 -1.322 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.720 8.470 -1.062 1.00 0.00 H new ATOM 18 N CYS A 2 8.906 8.812 -1.724 1.00 0.00 N ATOM 19 CA CYS A 2 8.330 10.189 -1.690 1.00 0.00 C ATOM 20 C CYS A 2 8.422 10.986 -3.044 1.00 0.00 C ATOM 21 O CYS A 2 8.783 10.470 -4.104 1.00 0.00 O ATOM 22 CB CYS A 2 9.104 10.883 -0.537 1.00 0.00 C ATOM 23 SG CYS A 2 10.885 10.655 -0.681 1.00 0.00 S ATOM 0 H CYS A 2 9.597 8.672 -2.461 1.00 0.00 H new ATOM 0 HA CYS A 2 7.252 10.153 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.874 11.949 -0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.764 10.484 0.419 1.00 0.00 H new ATOM 28 N CYS A 3 8.105 12.286 -3.041 1.00 0.00 N ATOM 29 CA CYS A 3 9.040 13.319 -3.564 1.00 0.00 C ATOM 30 C CYS A 3 9.704 14.150 -2.397 1.00 0.00 C ATOM 31 O CYS A 3 9.080 14.452 -1.371 1.00 0.00 O ATOM 32 CB CYS A 3 8.265 14.177 -4.583 1.00 0.00 C ATOM 33 SG CYS A 3 6.905 15.088 -3.820 1.00 0.00 S ATOM 0 H CYS A 3 7.222 12.656 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 3 9.885 12.857 -4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.949 14.880 -5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.872 13.535 -5.371 1.00 0.00 H new ATOM 38 N GLY A 4 10.993 14.492 -2.537 1.00 0.00 N ATOM 39 CA GLY A 4 11.743 15.336 -1.557 1.00 0.00 C ATOM 40 C GLY A 4 12.163 14.749 -0.186 1.00 0.00 C ATOM 41 O GLY A 4 11.984 15.406 0.838 1.00 0.00 O ATOM 0 H GLY A 4 11.559 14.196 -3.332 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.651 15.679 -2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.135 16.219 -1.358 1.00 0.00 H new ATOM 45 N TYR A 5 12.733 13.544 -0.171 1.00 0.00 N ATOM 46 CA TYR A 5 13.139 12.790 1.061 1.00 0.00 C ATOM 47 C TYR A 5 14.049 11.574 0.607 1.00 0.00 C ATOM 48 O TYR A 5 13.769 11.001 -0.453 1.00 0.00 O ATOM 49 CB TYR A 5 11.854 12.426 1.885 1.00 0.00 C ATOM 50 CG TYR A 5 11.888 11.290 2.918 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.738 9.962 2.507 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.080 11.566 4.274 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.736 8.933 3.440 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.105 10.532 5.205 1.00 0.00 C ATOM 55 CZ TYR A 5 11.890 9.220 4.793 1.00 0.00 C ATOM 56 OH TYR A 5 11.885 8.210 5.718 1.00 0.00 O ATOM 0 H TYR A 5 12.940 13.033 -1.029 1.00 0.00 H new ATOM 0 HA TYR A 5 13.748 13.377 1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.541 13.329 2.409 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.069 12.186 1.168 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.623 9.735 1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.210 12.587 4.601 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.615 7.910 3.115 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.291 10.747 6.247 1.00 0.00 H new ATOM 0 HH TYR A 5 12.005 8.587 6.615 1.00 0.00 H new ATOM 66 N PRO A 6 15.144 11.148 1.320 1.00 0.00 N ATOM 67 CA PRO A 6 15.977 9.955 0.981 1.00 0.00 C ATOM 68 C PRO A 6 16.132 9.435 -0.483 1.00 0.00 C ATOM 69 O PRO A 6 16.731 10.136 -1.303 1.00 0.00 O ATOM 70 CB PRO A 6 15.531 9.008 2.102 1.00 0.00 C ATOM 71 CG PRO A 6 15.329 9.927 3.307 1.00 0.00 C ATOM 72 CD PRO A 6 15.307 11.365 2.769 1.00 0.00 C ATOM 0 HA PRO A 6 17.045 10.172 0.952 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.611 8.486 1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.284 8.246 2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.397 9.692 3.820 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.133 9.797 4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.486 11.945 3.190 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.227 11.901 3.000 1.00 0.00 H new ATOM 80 N LEU A 7 15.558 8.277 -0.838 1.00 0.00 N ATOM 81 CA LEU A 7 15.597 7.749 -2.238 1.00 0.00 C ATOM 82 C LEU A 7 14.437 8.254 -3.179 1.00 0.00 C ATOM 83 O LEU A 7 13.864 7.497 -3.970 1.00 0.00 O ATOM 84 CB LEU A 7 15.705 6.198 -2.158 1.00 0.00 C ATOM 85 CG LEU A 7 16.931 5.584 -1.431 1.00 0.00 C ATOM 86 CD1 LEU A 7 16.814 4.056 -1.429 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.269 5.982 -2.070 1.00 0.00 C ATOM 0 H LEU A 7 15.056 7.676 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 7 16.477 8.160 -2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.806 5.827 -1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.694 5.811 -3.177 1.00 0.00 H new ATOM 0 HG LEU A 7 16.925 5.978 -0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.675 3.626 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.901 3.762 -0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.782 3.692 -2.456 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.088 5.522 -1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.294 5.641 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.377 7.066 -2.042 1.00 0.00 H new ATOM 99 N CYS A 8 14.134 9.559 -3.147 1.00 0.00 N ATOM 100 CA CYS A 8 13.273 10.246 -4.141 1.00 0.00 C ATOM 101 C CYS A 8 13.784 11.694 -4.441 1.00 0.00 C ATOM 102 O CYS A 8 14.389 12.353 -3.583 1.00 0.00 O ATOM 103 CB CYS A 8 11.823 10.238 -3.643 1.00 0.00 C ATOM 104 SG CYS A 8 11.613 11.463 -2.344 1.00 0.00 S ATOM 0 H CYS A 8 14.482 10.184 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 8 13.319 9.707 -5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.145 10.452 -4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.564 9.248 -3.266 1.00 0.00 H new ATOM 109 N HIS A 9 13.538 12.209 -5.652 1.00 0.00 N ATOM 110 CA HIS A 9 13.870 13.619 -6.012 1.00 0.00 C ATOM 111 C HIS A 9 12.913 14.716 -5.407 1.00 0.00 C ATOM 112 O HIS A 9 11.733 14.406 -5.225 1.00 0.00 O ATOM 113 CB HIS A 9 13.993 13.741 -7.558 1.00 0.00 C ATOM 114 CG HIS A 9 12.699 13.698 -8.369 1.00 0.00 C ATOM 115 ND1 HIS A 9 12.044 12.534 -8.741 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.947 14.830 -8.712 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.921 13.092 -9.298 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.789 14.449 -9.348 1.00 0.00 N ATOM 0 H HIS A 9 13.109 11.679 -6.411 1.00 0.00 H new ATOM 0 HA HIS A 9 14.829 13.837 -5.541 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.501 14.679 -7.783 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.638 12.936 -7.910 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.235 15.851 -8.507 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.143 12.458 -9.696 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.042 15.020 -9.745 1.00 0.00 H new HETATM 126 N HYP A 10 13.339 15.990 -5.146 1.00 0.00 N HETATM 127 CA HYP A 10 12.443 17.155 -4.871 1.00 0.00 C HETATM 128 C HYP A 10 10.922 17.178 -5.276 1.00 0.00 C HETATM 129 O HYP A 10 10.567 16.807 -6.398 1.00 0.00 O HETATM 130 CB HYP A 10 13.218 18.234 -5.656 1.00 0.00 C HETATM 131 CG HYP A 10 14.699 17.864 -5.698 1.00 0.00 C HETATM 132 CD HYP A 10 14.754 16.420 -5.220 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.473 18.718 -4.860 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.242 16.344 -4.248 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.321 15.796 -5.911 1.00 0.00 H new HETATM 0 HG HYP A 10 15.119 17.979 -6.697 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.416 18.455 -4.907 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.823 18.317 -6.669 1.00 0.00 H new HETATM 0 HB2 HYP A 10 13.088 19.207 -5.183 1.00 0.00 H new HETATM 0 HA HYP A 10 12.290 17.229 -3.794 1.00 0.00 H new ATOM 141 N CYS A 11 10.022 17.664 -4.401 1.00 0.00 N ATOM 142 CA CYS A 11 8.624 18.000 -4.807 1.00 0.00 C ATOM 143 C CYS A 11 8.483 19.300 -5.673 1.00 0.00 C ATOM 144 O CYS A 11 7.861 19.305 -6.734 1.00 0.00 O ATOM 145 CB CYS A 11 7.750 18.100 -3.539 1.00 0.00 C ATOM 146 SG CYS A 11 7.623 16.544 -2.646 1.00 0.00 S ATOM 0 H CYS A 11 10.224 17.835 -3.416 1.00 0.00 H new ATOM 0 HA CYS A 11 8.287 17.194 -5.459 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.166 18.859 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.751 18.434 -3.819 1.00 0.00 H new HETATM 151 N NH2 A 12 8.984 20.449 -5.256 1.00 0.00 N TER 154 NH2 A 12