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+ -167:sc= 0 (180deg=-0.2) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -141:sc= 0.142 (180deg=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 8.310 12.402 -1.540 1.00 0.00 N ATOM 2 CA VAL A 1 9.325 13.428 -1.157 1.00 0.00 C ATOM 3 C VAL A 1 10.667 12.775 -0.682 1.00 0.00 C ATOM 4 O VAL A 1 11.722 13.015 -1.275 1.00 0.00 O ATOM 5 CB VAL A 1 8.716 14.463 -0.143 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.717 15.552 0.300 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.471 15.214 -0.666 1.00 0.00 C ATOM 0 H1 VAL A 1 7.528 12.861 -2.050 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.752 11.688 -2.154 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.941 11.942 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 1 9.595 14.000 -2.045 1.00 0.00 H new ATOM 0 HB VAL A 1 8.439 13.823 0.695 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.230 16.232 0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.573 15.084 0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.056 16.111 -0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.117 15.907 0.097 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.733 15.769 -1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.684 14.496 -0.898 1.00 0.00 H new ATOM 18 N CYS A 2 10.647 12.034 0.439 1.00 0.00 N ATOM 19 CA CYS A 2 11.858 11.785 1.263 1.00 0.00 C ATOM 20 C CYS A 2 12.293 10.285 1.256 1.00 0.00 C ATOM 21 O CYS A 2 11.929 9.503 2.142 1.00 0.00 O ATOM 22 CB CYS A 2 11.478 12.369 2.640 1.00 0.00 C ATOM 23 SG CYS A 2 12.879 12.301 3.775 1.00 0.00 S ATOM 0 H CYS A 2 9.803 11.591 0.803 1.00 0.00 H new ATOM 0 HA CYS A 2 12.760 12.262 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.149 13.401 2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.639 11.812 3.057 1.00 0.00 H new ATOM 28 N CYS A 3 13.074 9.884 0.239 1.00 0.00 N ATOM 29 CA CYS A 3 13.397 8.449 -0.014 1.00 0.00 C ATOM 30 C CYS A 3 14.625 7.776 0.700 1.00 0.00 C ATOM 31 O CYS A 3 14.860 6.581 0.481 1.00 0.00 O ATOM 32 CB CYS A 3 13.472 8.317 -1.548 1.00 0.00 C ATOM 33 SG CYS A 3 14.998 9.016 -2.217 1.00 0.00 S ATOM 0 H CYS A 3 13.500 10.527 -0.429 1.00 0.00 H new ATOM 0 HA CYS A 3 12.606 7.872 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.404 7.265 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.616 8.821 -1.997 1.00 0.00 H new ATOM 38 N GLY A 4 15.398 8.493 1.535 1.00 0.00 N ATOM 39 CA GLY A 4 16.529 7.900 2.307 1.00 0.00 C ATOM 40 C GLY A 4 17.933 8.134 1.726 1.00 0.00 C ATOM 41 O GLY A 4 18.754 8.838 2.315 1.00 0.00 O ATOM 0 H GLY A 4 15.267 9.491 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.504 8.303 3.319 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.365 6.826 2.388 1.00 0.00 H new ATOM 45 N TYR A 5 18.197 7.531 0.565 1.00 0.00 N ATOM 46 CA TYR A 5 19.406 7.825 -0.254 1.00 0.00 C ATOM 47 C TYR A 5 19.521 9.308 -0.758 1.00 0.00 C ATOM 48 O TYR A 5 18.517 9.933 -1.122 1.00 0.00 O ATOM 49 CB TYR A 5 19.470 6.779 -1.406 1.00 0.00 C ATOM 50 CG TYR A 5 18.281 6.643 -2.381 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.065 7.593 -3.382 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.448 5.523 -2.310 1.00 0.00 C ATOM 53 CE1 TYR A 5 17.040 7.416 -4.310 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.435 5.340 -3.247 1.00 0.00 C ATOM 55 CZ TYR A 5 16.232 6.286 -4.246 1.00 0.00 C ATOM 56 OH TYR A 5 15.238 6.099 -5.169 1.00 0.00 O ATOM 0 H TYR A 5 17.588 6.823 0.154 1.00 0.00 H new ATOM 0 HA TYR A 5 20.282 7.730 0.388 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.355 7.003 -2.001 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.631 5.802 -0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.695 8.469 -3.437 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.591 4.796 -1.524 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.873 8.156 -5.079 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.806 4.463 -3.198 1.00 0.00 H new ATOM 0 HH TYR A 5 14.770 5.259 -4.980 1.00 0.00 H new ATOM 66 N LYS A 6 20.743 9.872 -0.813 1.00 0.00 N ATOM 67 CA LYS A 6 20.945 11.324 -1.143 1.00 0.00 C ATOM 68 C LYS A 6 20.908 11.712 -2.672 1.00 0.00 C ATOM 69 O LYS A 6 21.666 12.556 -3.160 1.00 0.00 O ATOM 70 CB LYS A 6 22.207 11.836 -0.391 1.00 0.00 C ATOM 71 CG LYS A 6 22.203 11.824 1.160 1.00 0.00 C ATOM 72 CD LYS A 6 21.150 12.730 1.838 1.00 0.00 C ATOM 73 CE LYS A 6 19.845 12.005 2.207 1.00 0.00 C ATOM 74 NZ LYS A 6 18.930 12.949 2.868 1.00 0.00 N ATOM 0 H LYS A 6 21.608 9.361 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 6 20.062 11.853 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.056 11.239 -0.724 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.392 12.861 -0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.043 10.799 1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.191 12.124 1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 6 21.583 13.159 2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 6 20.916 13.560 1.171 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.378 11.596 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.058 11.165 2.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.435 12.466 3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.473 13.750 3.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.234 13.298 2.179 1.00 0.00 H new ATOM 87 N LEU A 7 19.897 11.202 -3.387 1.00 0.00 N ATOM 88 CA LEU A 7 19.119 12.020 -4.360 1.00 0.00 C ATOM 89 C LEU A 7 18.009 12.905 -3.676 1.00 0.00 C ATOM 90 O LEU A 7 17.725 14.007 -4.153 1.00 0.00 O ATOM 91 CB LEU A 7 18.448 11.101 -5.423 1.00 0.00 C ATOM 92 CG LEU A 7 19.336 10.474 -6.527 1.00 0.00 C ATOM 93 CD1 LEU A 7 20.108 9.227 -6.068 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.451 10.074 -7.717 1.00 0.00 C ATOM 0 H LEU A 7 19.590 10.232 -3.319 1.00 0.00 H new ATOM 0 HA LEU A 7 19.834 12.694 -4.832 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.955 10.287 -4.893 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.667 11.680 -5.915 1.00 0.00 H new ATOM 0 HG LEU A 7 20.071 11.232 -6.796 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.707 8.845 -6.895 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.763 9.490 -5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.403 8.461 -5.746 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.070 9.632 -8.498 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.707 9.348 -7.389 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.948 10.958 -8.109 1.00 0.00 H new ATOM 106 N CYS A 8 17.315 12.402 -2.635 1.00 0.00 N ATOM 107 CA CYS A 8 16.226 13.121 -1.933 1.00 0.00 C ATOM 108 C CYS A 8 16.779 14.027 -0.787 1.00 0.00 C ATOM 109 O CYS A 8 17.171 13.532 0.276 1.00 0.00 O ATOM 110 CB CYS A 8 15.280 12.017 -1.413 1.00 0.00 C ATOM 111 SG CYS A 8 14.742 10.928 -2.748 1.00 0.00 S ATOM 0 H CYS A 8 17.495 11.474 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 8 15.698 13.808 -2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.788 11.432 -0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.410 12.474 -0.941 1.00 0.00 H new ATOM 116 N HIS A 9 16.818 15.349 -1.000 1.00 0.00 N ATOM 117 CA HIS A 9 17.391 16.306 -0.007 1.00 0.00 C ATOM 118 C HIS A 9 16.319 16.962 0.941 1.00 0.00 C ATOM 119 O HIS A 9 16.353 16.617 2.124 1.00 0.00 O ATOM 120 CB HIS A 9 18.385 17.273 -0.707 1.00 0.00 C ATOM 121 CG HIS A 9 19.740 16.654 -1.056 1.00 0.00 C ATOM 122 ND1 HIS A 9 20.067 16.182 -2.318 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.803 16.457 -0.159 1.00 0.00 C ATOM 124 CE1 HIS A 9 21.335 15.723 -2.062 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.859 15.842 -0.804 1.00 0.00 N ATOM 0 H HIS A 9 16.463 15.793 -1.847 1.00 0.00 H new ATOM 0 HA HIS A 9 17.987 15.747 0.714 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.925 17.646 -1.622 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.550 18.134 -0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.796 16.744 0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.917 15.270 -2.851 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.770 15.558 -0.444 1.00 0.00 H new HETATM 133 N HYP A 10 15.366 17.861 0.558 1.00 0.00 N HETATM 134 CA HYP A 10 14.425 18.503 1.525 1.00 0.00 C HETATM 135 C HYP A 10 13.299 17.547 2.052 1.00 0.00 C HETATM 136 O HYP A 10 12.326 17.252 1.348 1.00 0.00 O HETATM 137 CB HYP A 10 13.913 19.687 0.685 1.00 0.00 C HETATM 138 CG HYP A 10 13.947 19.188 -0.758 1.00 0.00 C HETATM 139 CD HYP A 10 15.223 18.351 -0.824 1.00 0.00 C HETATM 140 OD1 HYP A 10 13.974 20.278 -1.669 1.00 0.00 O HETATM 0 HD23 HYP A 10 16.082 18.947 -1.132 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.132 17.531 -1.536 1.00 0.00 H new HETATM 0 HG HYP A 10 13.065 18.610 -1.034 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.997 19.936 -2.587 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.904 19.974 0.980 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.545 20.566 0.814 1.00 0.00 H new HETATM 0 HA HYP A 10 14.887 18.800 2.466 1.00 0.00 H new ATOM 148 N CYS A 11 13.452 17.010 3.271 1.00 0.00 N ATOM 149 CA CYS A 11 12.589 15.906 3.773 1.00 0.00 C ATOM 150 C CYS A 11 11.143 16.312 4.182 1.00 0.00 C ATOM 151 O CYS A 11 10.137 15.776 3.719 1.00 0.00 O ATOM 152 CB CYS A 11 13.364 15.191 4.893 1.00 0.00 C ATOM 153 SG CYS A 11 12.604 13.601 5.279 1.00 0.00 S ATOM 154 OXT CYS A 11 11.094 17.318 5.102 1.00 0.00 O ATOM 0 H CYS A 11 14.163 17.316 3.936 1.00 0.00 H new ATOM 0 HA CYS A 11 12.393 15.225 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.399 15.040 4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.383 15.817 5.785 1.00 0.00 H new TER 160 CYS A 11