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+ 178:sc= -0.163 (180deg=-0.166) 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 9 HIS : no HE2:sc= 0.555 K(o=0.55,f=-1.9) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.643 7.794 5.027 1.00 0.00 N ATOM 2 CA VAL A 1 9.100 8.259 3.714 1.00 0.00 C ATOM 3 C VAL A 1 9.461 9.763 3.510 1.00 0.00 C ATOM 4 O VAL A 1 8.986 10.639 4.242 1.00 0.00 O ATOM 5 CB VAL A 1 7.598 7.887 3.495 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.374 6.357 3.466 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.597 8.537 4.473 1.00 0.00 C ATOM 0 H1 VAL A 1 9.375 6.801 5.181 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.680 7.876 5.023 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.253 8.381 5.792 1.00 0.00 H new ATOM 0 HA VAL A 1 9.586 7.709 2.908 1.00 0.00 H new ATOM 0 HB VAL A 1 7.381 8.315 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.316 6.147 3.312 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.953 5.920 2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.695 5.924 4.413 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.586 8.210 4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.839 8.239 5.493 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.658 9.622 4.388 1.00 0.00 H new ATOM 18 N CYS A 2 10.389 10.059 2.585 1.00 0.00 N ATOM 19 CA CYS A 2 11.035 11.395 2.486 1.00 0.00 C ATOM 20 C CYS A 2 11.284 11.800 0.992 1.00 0.00 C ATOM 21 O CYS A 2 10.432 12.475 0.408 1.00 0.00 O ATOM 22 CB CYS A 2 12.256 11.340 3.437 1.00 0.00 C ATOM 23 SG CYS A 2 12.886 12.980 3.798 1.00 0.00 S ATOM 0 H CYS A 2 10.716 9.391 1.887 1.00 0.00 H new ATOM 0 HA CYS A 2 10.407 12.222 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.972 10.846 4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.044 10.738 2.984 1.00 0.00 H new ATOM 28 N CYS A 3 12.404 11.401 0.362 1.00 0.00 N ATOM 29 CA CYS A 3 12.682 11.666 -1.078 1.00 0.00 C ATOM 30 C CYS A 3 12.854 10.341 -1.884 1.00 0.00 C ATOM 31 O CYS A 3 13.851 9.630 -1.725 1.00 0.00 O ATOM 32 CB CYS A 3 13.944 12.549 -1.145 1.00 0.00 C ATOM 33 SG CYS A 3 14.570 12.536 -2.838 1.00 0.00 S ATOM 0 H CYS A 3 13.148 10.884 0.830 1.00 0.00 H new ATOM 0 HA CYS A 3 11.840 12.182 -1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.709 13.568 -0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.704 12.175 -0.458 1.00 0.00 H new ATOM 38 N GLY A 4 11.907 10.006 -2.771 1.00 0.00 N ATOM 39 CA GLY A 4 11.960 8.741 -3.558 1.00 0.00 C ATOM 40 C GLY A 4 11.253 7.569 -2.857 1.00 0.00 C ATOM 41 O GLY A 4 10.080 7.304 -3.123 1.00 0.00 O ATOM 0 H GLY A 4 11.091 10.585 -2.970 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.500 8.906 -4.532 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.001 8.475 -3.738 1.00 0.00 H new ATOM 45 N TYR A 5 11.944 6.919 -1.914 1.00 0.00 N ATOM 46 CA TYR A 5 11.281 6.076 -0.883 1.00 0.00 C ATOM 47 C TYR A 5 11.599 6.658 0.537 1.00 0.00 C ATOM 48 O TYR A 5 11.051 7.713 0.875 1.00 0.00 O ATOM 49 CB TYR A 5 11.581 4.584 -1.214 1.00 0.00 C ATOM 50 CG TYR A 5 10.903 3.527 -0.321 1.00 0.00 C ATOM 51 CD1 TYR A 5 9.513 3.503 -0.151 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.684 2.566 0.330 1.00 0.00 C ATOM 53 CE1 TYR A 5 8.922 2.548 0.673 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.089 1.608 1.142 1.00 0.00 C ATOM 55 CZ TYR A 5 9.711 1.601 1.317 1.00 0.00 C ATOM 56 OH TYR A 5 9.146 0.681 2.156 1.00 0.00 O ATOM 0 H TYR A 5 12.960 6.953 -1.834 1.00 0.00 H new ATOM 0 HA TYR A 5 10.191 6.102 -0.884 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.284 4.398 -2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 5 12.659 4.434 -1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.897 4.228 -0.661 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.756 2.569 0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.851 2.543 0.812 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.699 0.868 1.638 1.00 0.00 H new ATOM 0 HH TYR A 5 9.844 0.096 2.518 1.00 0.00 H new ATOM 66 N LYS A 6 12.438 6.026 1.376 1.00 0.00 N ATOM 67 CA LYS A 6 12.552 6.388 2.825 1.00 0.00 C ATOM 68 C LYS A 6 13.734 7.315 3.261 1.00 0.00 C ATOM 69 O LYS A 6 13.569 8.044 4.244 1.00 0.00 O ATOM 70 CB LYS A 6 12.433 5.101 3.683 1.00 0.00 C ATOM 71 CG LYS A 6 11.006 4.511 3.781 1.00 0.00 C ATOM 72 CD LYS A 6 10.922 3.397 4.836 1.00 0.00 C ATOM 73 CE LYS A 6 9.487 2.879 5.023 1.00 0.00 C ATOM 74 NZ LYS A 6 9.452 1.887 6.118 1.00 0.00 N ATOM 0 H LYS A 6 13.051 5.263 1.090 1.00 0.00 H new ATOM 0 HA LYS A 6 11.711 7.055 3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.096 4.342 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.790 5.319 4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.301 5.304 4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.708 4.116 2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.569 2.571 4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.298 3.772 5.788 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.818 3.709 5.250 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.131 2.426 4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.479 1.540 6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.078 1.090 5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.774 2.333 7.001 1.00 0.00 H new ATOM 87 N LEU A 7 14.903 7.321 2.599 1.00 0.00 N ATOM 88 CA LEU A 7 16.015 8.271 2.920 1.00 0.00 C ATOM 89 C LEU A 7 15.651 9.774 2.643 1.00 0.00 C ATOM 90 O LEU A 7 15.083 10.103 1.594 1.00 0.00 O ATOM 91 CB LEU A 7 17.291 7.933 2.094 1.00 0.00 C ATOM 92 CG LEU A 7 18.128 6.688 2.471 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.513 5.376 1.964 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.521 6.831 1.843 1.00 0.00 C ATOM 0 H LEU A 7 15.116 6.682 1.833 1.00 0.00 H new ATOM 0 HA LEU A 7 16.195 8.149 3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.987 7.821 1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.951 8.799 2.142 1.00 0.00 H new ATOM 0 HG LEU A 7 18.166 6.640 3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.146 4.539 2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.520 5.250 2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.436 5.406 0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.126 5.961 2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.426 6.902 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.001 7.732 2.225 1.00 0.00 H new ATOM 106 N CYS A 8 16.038 10.676 3.560 1.00 0.00 N ATOM 107 CA CYS A 8 16.080 12.131 3.276 1.00 0.00 C ATOM 108 C CYS A 8 17.410 12.547 2.561 1.00 0.00 C ATOM 109 O CYS A 8 18.520 12.261 3.021 1.00 0.00 O ATOM 110 CB CYS A 8 15.914 12.887 4.611 1.00 0.00 C ATOM 111 SG CYS A 8 14.237 12.807 5.264 1.00 0.00 S ATOM 0 H CYS A 8 16.327 10.429 4.506 1.00 0.00 H new ATOM 0 HA CYS A 8 15.269 12.387 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.604 12.471 5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.192 13.931 4.468 1.00 0.00 H new ATOM 116 N HIS A 9 17.283 13.245 1.433 1.00 0.00 N ATOM 117 CA HIS A 9 18.428 13.815 0.662 1.00 0.00 C ATOM 118 C HIS A 9 17.940 15.037 -0.215 1.00 0.00 C ATOM 119 O HIS A 9 16.762 15.071 -0.595 1.00 0.00 O ATOM 120 CB HIS A 9 19.273 12.736 -0.101 1.00 0.00 C ATOM 121 CG HIS A 9 18.608 11.473 -0.670 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.434 11.460 -1.411 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.106 10.167 -0.515 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.311 10.109 -1.616 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.271 9.260 -1.139 1.00 0.00 N ATOM 0 H HIS A 9 16.377 13.443 1.009 1.00 0.00 H new ATOM 0 HA HIS A 9 19.153 14.216 1.371 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.763 13.242 -0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.059 12.406 0.578 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.837 12.230 -1.714 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.011 9.910 0.015 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.459 9.717 -2.152 1.00 0.00 H new HETATM 133 N HYP A 10 18.756 16.090 -0.537 1.00 0.00 N HETATM 134 CA HYP A 10 18.235 17.373 -1.104 1.00 0.00 C HETATM 135 C HYP A 10 17.779 17.314 -2.603 1.00 0.00 C HETATM 136 O HYP A 10 18.540 17.585 -3.538 1.00 0.00 O HETATM 137 CB HYP A 10 19.394 18.349 -0.810 1.00 0.00 C HETATM 138 CG HYP A 10 20.645 17.484 -0.726 1.00 0.00 C HETATM 139 CD HYP A 10 20.155 16.197 -0.075 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.634 18.111 0.077 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.216 16.248 1.012 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.748 15.338 -0.388 1.00 0.00 H new HETATM 0 HG HYP A 10 21.108 17.313 -1.698 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.430 17.540 0.121 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.486 19.097 -1.598 1.00 0.00 H new HETATM 0 HB2 HYP A 10 19.226 18.888 0.123 1.00 0.00 H new HETATM 0 HA HYP A 10 17.291 17.680 -0.653 1.00 0.00 H new ATOM 148 N CYS A 11 16.516 16.936 -2.820 1.00 0.00 N ATOM 149 CA CYS A 11 16.006 16.529 -4.150 1.00 0.00 C ATOM 150 C CYS A 11 15.445 17.694 -5.006 1.00 0.00 C ATOM 151 O CYS A 11 14.362 18.248 -4.815 1.00 0.00 O ATOM 152 CB CYS A 11 14.975 15.437 -3.831 1.00 0.00 C ATOM 153 SG CYS A 11 15.847 14.022 -3.138 1.00 0.00 S ATOM 154 OXT CYS A 11 16.300 18.038 -6.010 1.00 0.00 O ATOM 0 H CYS A 11 15.811 16.901 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 11 16.807 16.163 -4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.234 15.810 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.437 15.147 -4.734 1.00 0.00 H new TER 160 CYS A 11