USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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= -0.0128 K(o=-0.013,f=-0.79) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.435 7.478 4.814 1.00 0.00 N ATOM 2 CA VAL A 1 8.997 7.750 3.457 1.00 0.00 C ATOM 3 C VAL A 1 9.318 9.273 3.280 1.00 0.00 C ATOM 4 O VAL A 1 8.486 10.142 3.555 1.00 0.00 O ATOM 5 CB VAL A 1 8.150 7.134 2.292 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.227 5.592 2.232 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.667 7.555 2.252 1.00 0.00 C ATOM 0 H1 VAL A 1 8.230 6.463 4.908 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.125 7.760 5.539 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.557 8.021 4.942 1.00 0.00 H new ATOM 0 HA VAL A 1 9.947 7.220 3.388 1.00 0.00 H new ATOM 0 HB VAL A 1 8.631 7.564 1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.619 5.229 1.404 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.262 5.285 2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.855 5.172 3.167 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.174 7.072 1.408 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.178 7.254 3.178 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.599 8.637 2.141 1.00 0.00 H new ATOM 18 N CYS A 2 10.545 9.608 2.845 1.00 0.00 N ATOM 19 CA CYS A 2 11.065 11.003 2.845 1.00 0.00 C ATOM 20 C CYS A 2 11.139 11.589 1.392 1.00 0.00 C ATOM 21 O CYS A 2 10.083 11.925 0.849 1.00 0.00 O ATOM 22 CB CYS A 2 12.347 10.941 3.702 1.00 0.00 C ATOM 23 SG CYS A 2 12.852 12.599 4.176 1.00 0.00 S ATOM 0 H CYS A 2 11.211 8.926 2.482 1.00 0.00 H new ATOM 0 HA CYS A 2 10.413 11.747 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.170 10.338 4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.146 10.455 3.141 1.00 0.00 H new ATOM 28 N CYS A 3 12.309 11.711 0.736 1.00 0.00 N ATOM 29 CA CYS A 3 12.389 11.909 -0.740 1.00 0.00 C ATOM 30 C CYS A 3 12.583 10.550 -1.494 1.00 0.00 C ATOM 31 O CYS A 3 13.481 9.755 -1.188 1.00 0.00 O ATOM 32 CB CYS A 3 13.515 12.910 -1.061 1.00 0.00 C ATOM 33 SG CYS A 3 13.756 12.954 -2.854 1.00 0.00 S ATOM 0 H CYS A 3 13.218 11.677 1.198 1.00 0.00 H new ATOM 0 HA CYS A 3 11.444 12.322 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.257 13.902 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.438 12.614 -0.563 1.00 0.00 H new ATOM 38 N GLY A 4 11.730 10.305 -2.502 1.00 0.00 N ATOM 39 CA GLY A 4 11.726 9.030 -3.269 1.00 0.00 C ATOM 40 C GLY A 4 11.078 7.857 -2.506 1.00 0.00 C ATOM 41 O GLY A 4 9.853 7.802 -2.388 1.00 0.00 O ATOM 0 H GLY A 4 11.026 10.974 -2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.193 9.181 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.752 8.765 -3.524 1.00 0.00 H new ATOM 45 N TYR A 5 11.898 6.959 -1.944 1.00 0.00 N ATOM 46 CA TYR A 5 11.442 6.002 -0.900 1.00 0.00 C ATOM 47 C TYR A 5 11.771 6.567 0.528 1.00 0.00 C ATOM 48 O TYR A 5 11.171 7.562 0.937 1.00 0.00 O ATOM 49 CB TYR A 5 11.972 4.588 -1.299 1.00 0.00 C ATOM 50 CG TYR A 5 11.452 3.416 -0.446 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.077 3.184 -0.321 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.349 2.571 0.218 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.609 2.139 0.467 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.877 1.518 0.999 1.00 0.00 C ATOM 55 CZ TYR A 5 10.508 1.308 1.123 1.00 0.00 C ATOM 56 OH TYR A 5 10.028 0.259 1.852 1.00 0.00 O ATOM 0 H TYR A 5 12.884 6.867 -2.188 1.00 0.00 H new ATOM 0 HA TYR A 5 10.361 5.879 -0.839 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.708 4.401 -2.340 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.061 4.599 -1.244 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.376 3.821 -0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.412 2.736 0.124 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.547 1.973 0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.573 0.866 1.507 1.00 0.00 H new ATOM 0 HH TYR A 5 10.777 -0.232 2.251 1.00 0.00 H new ATOM 66 N LYS A 6 12.690 5.970 1.300 1.00 0.00 N ATOM 67 CA LYS A 6 12.954 6.369 2.721 1.00 0.00 C ATOM 68 C LYS A 6 14.109 7.400 2.996 1.00 0.00 C ATOM 69 O LYS A 6 14.324 7.779 4.151 1.00 0.00 O ATOM 70 CB LYS A 6 13.126 5.050 3.522 1.00 0.00 C ATOM 71 CG LYS A 6 11.823 4.242 3.741 1.00 0.00 C ATOM 72 CD LYS A 6 12.111 2.939 4.500 1.00 0.00 C ATOM 73 CE LYS A 6 10.843 2.154 4.850 1.00 0.00 C ATOM 74 NZ LYS A 6 11.239 0.887 5.491 1.00 0.00 N ATOM 0 H LYS A 6 13.276 5.201 0.975 1.00 0.00 H new ATOM 0 HA LYS A 6 12.098 6.958 3.050 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.845 4.417 3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.557 5.287 4.495 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.106 4.843 4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.365 4.014 2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.765 2.310 3.895 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.652 3.172 5.417 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.210 2.736 5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.259 1.957 3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.388 0.341 5.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.828 0.335 4.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.781 1.090 6.355 1.00 0.00 H new ATOM 87 N LEU A 7 14.839 7.867 1.977 1.00 0.00 N ATOM 88 CA LEU A 7 16.059 8.703 2.144 1.00 0.00 C ATOM 89 C LEU A 7 15.719 10.228 2.201 1.00 0.00 C ATOM 90 O LEU A 7 15.190 10.783 1.234 1.00 0.00 O ATOM 91 CB LEU A 7 17.021 8.430 0.947 1.00 0.00 C ATOM 92 CG LEU A 7 17.803 7.092 0.882 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.918 5.848 0.705 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.783 7.140 -0.301 1.00 0.00 C ATOM 0 H LEU A 7 14.608 7.681 1.001 1.00 0.00 H new ATOM 0 HA LEU A 7 16.530 8.435 3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.434 8.509 0.032 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.753 9.237 0.927 1.00 0.00 H new ATOM 0 HG LEU A 7 18.308 6.996 1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.545 4.957 0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.226 5.771 1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.354 5.932 -0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.337 6.202 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.228 7.286 -1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.481 7.966 -0.162 1.00 0.00 H new ATOM 106 N CYS A 8 16.098 10.947 3.272 1.00 0.00 N ATOM 107 CA CYS A 8 16.077 12.442 3.270 1.00 0.00 C ATOM 108 C CYS A 8 17.291 13.146 2.544 1.00 0.00 C ATOM 109 O CYS A 8 17.824 14.156 3.014 1.00 0.00 O ATOM 110 CB CYS A 8 15.941 12.874 4.748 1.00 0.00 C ATOM 111 SG CYS A 8 14.350 12.460 5.494 1.00 0.00 S ATOM 0 H CYS A 8 16.421 10.534 4.147 1.00 0.00 H new ATOM 0 HA CYS A 8 15.234 12.776 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.735 12.403 5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.093 13.951 4.816 1.00 0.00 H new ATOM 116 N HIS A 9 17.698 12.666 1.357 1.00 0.00 N ATOM 117 CA HIS A 9 18.640 13.391 0.456 1.00 0.00 C ATOM 118 C HIS A 9 17.996 14.668 -0.215 1.00 0.00 C ATOM 119 O HIS A 9 16.850 14.580 -0.672 1.00 0.00 O ATOM 120 CB HIS A 9 19.260 12.395 -0.573 1.00 0.00 C ATOM 121 CG HIS A 9 18.374 11.479 -1.433 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.020 11.663 -1.674 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.821 10.302 -2.055 1.00 0.00 C ATOM 124 CE1 HIS A 9 16.756 10.538 -2.403 1.00 0.00 C ATOM 125 NE2 HIS A 9 17.769 9.671 -2.696 1.00 0.00 N ATOM 0 H HIS A 9 17.390 11.767 0.986 1.00 0.00 H new ATOM 0 HA HIS A 9 19.452 13.791 1.063 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.868 12.985 -1.259 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.941 11.749 -0.019 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.400 12.421 -1.389 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.839 9.941 -2.036 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.752 10.336 -2.745 1.00 0.00 H new HETATM 133 N HYP A 10 18.644 15.867 -0.294 1.00 0.00 N HETATM 134 CA HYP A 10 18.040 17.075 -0.930 1.00 0.00 C HETATM 135 C HYP A 10 17.825 16.923 -2.477 1.00 0.00 C HETATM 136 O HYP A 10 18.777 16.784 -3.250 1.00 0.00 O HETATM 137 CB HYP A 10 19.028 18.181 -0.495 1.00 0.00 C HETATM 138 CG HYP A 10 20.363 17.474 -0.284 1.00 0.00 C HETATM 139 CD HYP A 10 19.973 16.122 0.291 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.195 18.178 0.628 1.00 0.00 O HETATM 0 HD23 HYP A 10 19.934 16.146 1.380 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.688 15.347 0.014 1.00 0.00 H new HETATM 0 HG HYP A 10 20.936 17.401 -1.208 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.040 17.695 0.740 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.110 18.956 -1.257 1.00 0.00 H new HETATM 0 HB2 HYP A 10 18.693 18.669 0.420 1.00 0.00 H new HETATM 0 HA HYP A 10 17.018 17.290 -0.616 1.00 0.00 H new ATOM 148 N CYS A 11 16.559 16.878 -2.916 1.00 0.00 N ATOM 149 CA CYS A 11 16.188 16.422 -4.279 1.00 0.00 C ATOM 150 C CYS A 11 15.997 17.577 -5.297 1.00 0.00 C ATOM 151 O CYS A 11 15.354 18.603 -5.077 1.00 0.00 O ATOM 152 CB CYS A 11 14.918 15.573 -4.095 1.00 0.00 C ATOM 153 SG CYS A 11 15.380 14.004 -3.340 1.00 0.00 S ATOM 154 OXT CYS A 11 16.624 17.340 -6.482 1.00 0.00 O ATOM 0 H CYS A 11 15.760 17.154 -2.345 1.00 0.00 H new ATOM 0 HA CYS A 11 16.998 15.842 -4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.200 16.098 -3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.434 15.402 -5.057 1.00 0.00 H new TER 160 CYS A 11