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+ -166:sc= 0 (180deg=-0.265) 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 X(o=0,f=-0.025) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.076 12.481 -0.625 1.00 0.00 N ATOM 2 CA VAL A 1 9.253 13.399 -0.612 1.00 0.00 C ATOM 3 C VAL A 1 10.523 12.646 -0.094 1.00 0.00 C ATOM 4 O VAL A 1 11.412 12.296 -0.875 1.00 0.00 O ATOM 5 CB VAL A 1 8.913 14.743 0.132 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.081 15.755 0.143 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.692 15.491 -0.440 1.00 0.00 C ATOM 0 H1 VAL A 1 7.309 12.908 -1.183 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.349 11.572 -1.050 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.748 12.323 0.349 1.00 0.00 H new ATOM 0 HA VAL A 1 9.499 13.708 -1.628 1.00 0.00 H new ATOM 0 HB VAL A 1 8.696 14.398 1.143 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.775 16.658 0.672 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.941 15.313 0.646 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.352 16.009 -0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.526 16.406 0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.876 15.742 -1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.810 14.855 -0.369 1.00 0.00 H new ATOM 18 N CYS A 2 10.629 12.439 1.228 1.00 0.00 N ATOM 19 CA CYS A 2 11.916 12.124 1.889 1.00 0.00 C ATOM 20 C CYS A 2 12.203 10.596 2.025 1.00 0.00 C ATOM 21 O CYS A 2 11.912 9.971 3.049 1.00 0.00 O ATOM 22 CB CYS A 2 11.852 12.906 3.216 1.00 0.00 C ATOM 23 SG CYS A 2 13.393 12.676 4.125 1.00 0.00 S ATOM 0 H CYS A 2 9.836 12.483 1.868 1.00 0.00 H new ATOM 0 HA CYS A 2 12.777 12.431 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.689 13.965 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.009 12.560 3.814 1.00 0.00 H new ATOM 28 N CYS A 3 12.816 10.002 0.992 1.00 0.00 N ATOM 29 CA CYS A 3 13.273 8.585 1.031 1.00 0.00 C ATOM 30 C CYS A 3 14.601 8.270 1.809 1.00 0.00 C ATOM 31 O CYS A 3 14.740 7.176 2.360 1.00 0.00 O ATOM 32 CB CYS A 3 13.286 8.092 -0.427 1.00 0.00 C ATOM 33 SG CYS A 3 14.629 8.780 -1.425 1.00 0.00 S ATOM 0 H CYS A 3 13.013 10.475 0.110 1.00 0.00 H new ATOM 0 HA CYS A 3 12.567 8.029 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.364 7.005 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.334 8.345 -0.894 1.00 0.00 H new ATOM 38 N GLY A 4 15.575 9.194 1.860 1.00 0.00 N ATOM 39 CA GLY A 4 16.825 9.010 2.655 1.00 0.00 C ATOM 40 C GLY A 4 18.131 8.678 1.894 1.00 0.00 C ATOM 41 O GLY A 4 19.189 9.181 2.277 1.00 0.00 O ATOM 0 H GLY A 4 15.531 10.083 1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.995 9.923 3.226 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.647 8.212 3.376 1.00 0.00 H new ATOM 45 N TYR A 5 18.082 7.871 0.822 1.00 0.00 N ATOM 46 CA TYR A 5 19.172 7.832 -0.199 1.00 0.00 C ATOM 47 C TYR A 5 19.289 9.164 -1.016 1.00 0.00 C ATOM 48 O TYR A 5 18.286 9.842 -1.274 1.00 0.00 O ATOM 49 CB TYR A 5 19.037 6.569 -1.103 1.00 0.00 C ATOM 50 CG TYR A 5 17.798 6.470 -2.012 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.767 7.083 -3.270 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.667 5.797 -1.550 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.597 7.060 -4.030 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.513 5.757 -2.321 1.00 0.00 C ATOM 55 CZ TYR A 5 15.464 6.414 -3.545 1.00 0.00 C ATOM 56 OH TYR A 5 14.275 6.491 -4.224 1.00 0.00 O ATOM 0 H TYR A 5 17.308 7.235 0.629 1.00 0.00 H new ATOM 0 HA TYR A 5 20.119 7.748 0.334 1.00 0.00 H new ATOM 0 HB2 TYR A 5 19.923 6.513 -1.736 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.050 5.691 -0.457 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.649 7.574 -3.653 1.00 0.00 H new ATOM 0 HD2 TYR A 5 16.689 5.305 -0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.571 7.544 -4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.649 5.213 -1.968 1.00 0.00 H new ATOM 0 HH TYR A 5 13.590 5.980 -3.744 1.00 0.00 H new ATOM 66 N LYS A 6 20.507 9.538 -1.442 1.00 0.00 N ATOM 67 CA LYS A 6 20.770 10.901 -2.004 1.00 0.00 C ATOM 68 C LYS A 6 20.353 11.153 -3.506 1.00 0.00 C ATOM 69 O LYS A 6 21.026 11.865 -4.254 1.00 0.00 O ATOM 70 CB LYS A 6 22.247 11.268 -1.670 1.00 0.00 C ATOM 71 CG LYS A 6 22.658 11.399 -0.178 1.00 0.00 C ATOM 72 CD LYS A 6 21.942 12.509 0.622 1.00 0.00 C ATOM 73 CE LYS A 6 20.751 11.989 1.442 1.00 0.00 C ATOM 74 NZ LYS A 6 20.110 13.105 2.156 1.00 0.00 N ATOM 0 H LYS A 6 21.327 8.932 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 6 20.085 11.595 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.888 10.513 -2.125 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.473 12.215 -2.161 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.473 10.445 0.315 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.732 11.579 -0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.658 12.984 1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.593 13.278 -0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.029 11.504 0.784 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.089 11.236 2.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.305 12.747 2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 20.799 13.549 2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.772 13.809 1.469 1.00 0.00 H new ATOM 87 N LEU A 7 19.158 10.693 -3.903 1.00 0.00 N ATOM 88 CA LEU A 7 18.260 11.454 -4.825 1.00 0.00 C ATOM 89 C LEU A 7 17.215 12.365 -4.074 1.00 0.00 C ATOM 90 O LEU A 7 16.880 13.438 -4.580 1.00 0.00 O ATOM 91 CB LEU A 7 17.545 10.488 -5.815 1.00 0.00 C ATOM 92 CG LEU A 7 18.406 9.539 -6.694 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.510 8.749 -7.662 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.476 10.281 -7.509 1.00 0.00 C ATOM 0 H LEU A 7 18.777 9.795 -3.606 1.00 0.00 H new ATOM 0 HA LEU A 7 18.901 12.133 -5.387 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.861 9.869 -5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.936 11.095 -6.485 1.00 0.00 H new ATOM 0 HG LEU A 7 18.917 8.867 -6.005 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.127 8.088 -8.271 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.795 8.155 -7.093 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.973 9.443 -8.309 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.044 9.564 -8.102 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.995 11.000 -8.172 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.150 10.806 -6.832 1.00 0.00 H new ATOM 106 N CYS A 8 16.698 11.970 -2.890 1.00 0.00 N ATOM 107 CA CYS A 8 15.818 12.821 -2.052 1.00 0.00 C ATOM 108 C CYS A 8 16.647 13.802 -1.153 1.00 0.00 C ATOM 109 O CYS A 8 17.346 13.363 -0.232 1.00 0.00 O ATOM 110 CB CYS A 8 14.968 11.852 -1.195 1.00 0.00 C ATOM 111 SG CYS A 8 14.168 10.574 -2.187 1.00 0.00 S ATOM 0 H CYS A 8 16.878 11.051 -2.486 1.00 0.00 H new ATOM 0 HA CYS A 8 15.185 13.455 -2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.604 11.381 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.208 12.419 -0.657 1.00 0.00 H new ATOM 116 N HIS A 9 16.569 15.121 -1.396 1.00 0.00 N ATOM 117 CA HIS A 9 17.423 16.120 -0.678 1.00 0.00 C ATOM 118 C HIS A 9 16.643 16.918 0.433 1.00 0.00 C ATOM 119 O HIS A 9 16.800 16.530 1.596 1.00 0.00 O ATOM 120 CB HIS A 9 18.272 16.925 -1.704 1.00 0.00 C ATOM 121 CG HIS A 9 19.372 16.114 -2.380 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.293 15.686 -3.694 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.523 15.611 -1.757 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.429 14.925 -3.745 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.229 14.822 -2.643 1.00 0.00 N ATOM 0 H HIS A 9 15.931 15.532 -2.078 1.00 0.00 H new ATOM 0 HA HIS A 9 18.164 15.611 -0.061 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.609 17.327 -2.471 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.724 17.776 -1.195 1.00 0.00 H new ATOM 0 HD1 HIS A 9 18.595 15.880 -4.412 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.814 15.811 -0.736 1.00 0.00 H new ATOM 0 HE1 HIS A 9 20.693 14.407 -4.655 1.00 0.00 H new HETATM 133 N HYP A 10 15.802 17.969 0.204 1.00 0.00 N HETATM 134 CA HYP A 10 15.078 18.689 1.293 1.00 0.00 C HETATM 135 C HYP A 10 13.997 17.823 2.031 1.00 0.00 C HETATM 136 O HYP A 10 13.011 17.378 1.433 1.00 0.00 O HETATM 137 CB HYP A 10 14.533 19.921 0.541 1.00 0.00 C HETATM 138 CG HYP A 10 14.389 19.480 -0.911 1.00 0.00 C HETATM 139 CD HYP A 10 15.582 18.557 -1.125 1.00 0.00 C HETATM 140 OD1 HYP A 10 14.423 20.583 -1.810 1.00 0.00 O HETATM 0 HD23 HYP A 10 16.458 19.106 -1.471 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.369 17.792 -1.872 1.00 0.00 H new HETATM 0 HG HYP A 10 13.433 18.994 -1.103 1.00 0.00 H new HETATM 0 HD1 HYP A 10 14.329 20.258 -2.730 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.575 20.239 0.951 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.214 20.767 0.629 1.00 0.00 H new HETATM 0 HA HYP A 10 15.710 18.956 2.140 1.00 0.00 H new ATOM 148 N CYS A 11 14.235 17.521 3.317 1.00 0.00 N ATOM 149 CA CYS A 11 13.453 16.516 4.081 1.00 0.00 C ATOM 150 C CYS A 11 12.498 17.136 5.137 1.00 0.00 C ATOM 151 O CYS A 11 11.275 17.002 5.100 1.00 0.00 O ATOM 152 CB CYS A 11 14.475 15.535 4.687 1.00 0.00 C ATOM 153 SG CYS A 11 13.627 14.145 5.463 1.00 0.00 S ATOM 154 OXT CYS A 11 13.144 17.818 6.131 1.00 0.00 O ATOM 0 H CYS A 11 14.974 17.963 3.864 1.00 0.00 H new ATOM 0 HA CYS A 11 12.768 15.992 3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 11 15.146 15.172 3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 11 15.091 16.051 5.424 1.00 0.00 H new TER 160 CYS A 11