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 Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -177:sc= 0 (180deg=-0.00521) USER MOD Single : A 9 HIS : no HE2:sc= 0.713 K(o=0.71,f=-2.6!) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.087 8.898 2.847 1.00 0.00 N ATOM 2 CA VAL A 1 8.371 8.876 2.088 1.00 0.00 C ATOM 3 C VAL A 1 9.193 10.181 2.342 1.00 0.00 C ATOM 4 O VAL A 1 8.651 11.294 2.320 1.00 0.00 O ATOM 5 CB VAL A 1 8.187 8.545 0.564 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.689 7.107 0.312 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.287 9.512 -0.238 1.00 0.00 C ATOM 0 H1 VAL A 1 6.583 8.000 2.702 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.285 9.025 3.860 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.497 9.685 2.508 1.00 0.00 H new ATOM 0 HA VAL A 1 8.959 8.045 2.477 1.00 0.00 H new ATOM 0 HB VAL A 1 9.204 8.669 0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.582 6.942 -0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.408 6.396 0.719 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.724 6.966 0.799 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.234 9.184 -1.276 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.285 9.518 0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.706 10.518 -0.197 1.00 0.00 H new ATOM 18 N CYS A 2 10.512 10.060 2.573 1.00 0.00 N ATOM 19 CA CYS A 2 11.405 11.234 2.779 1.00 0.00 C ATOM 20 C CYS A 2 11.804 11.906 1.420 1.00 0.00 C ATOM 21 O CYS A 2 11.140 12.858 1.000 1.00 0.00 O ATOM 22 CB CYS A 2 12.546 10.798 3.724 1.00 0.00 C ATOM 23 SG CYS A 2 13.200 12.254 4.558 1.00 0.00 S ATOM 0 H CYS A 2 10.993 9.162 2.623 1.00 0.00 H new ATOM 0 HA CYS A 2 10.900 12.058 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.176 10.079 4.455 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.335 10.301 3.159 1.00 0.00 H new ATOM 28 N CYS A 3 12.795 11.378 0.684 1.00 0.00 N ATOM 29 CA CYS A 3 12.929 11.599 -0.779 1.00 0.00 C ATOM 30 C CYS A 3 12.902 10.231 -1.529 1.00 0.00 C ATOM 31 O CYS A 3 13.797 9.391 -1.380 1.00 0.00 O ATOM 32 CB CYS A 3 14.209 12.404 -1.042 1.00 0.00 C ATOM 33 SG CYS A 3 14.456 12.547 -2.825 1.00 0.00 S ATOM 0 H CYS A 3 13.527 10.787 1.077 1.00 0.00 H new ATOM 0 HA CYS A 3 12.089 12.178 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.131 13.394 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.065 11.911 -0.581 1.00 0.00 H new ATOM 38 N GLY A 4 11.848 9.998 -2.327 1.00 0.00 N ATOM 39 CA GLY A 4 11.676 8.718 -3.069 1.00 0.00 C ATOM 40 C GLY A 4 11.072 7.559 -2.251 1.00 0.00 C ATOM 41 O GLY A 4 9.907 7.198 -2.432 1.00 0.00 O ATOM 0 H GLY A 4 11.098 10.672 -2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.039 8.901 -3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.648 8.404 -3.450 1.00 0.00 H new ATOM 45 N TYR A 5 11.886 6.987 -1.360 1.00 0.00 N ATOM 46 CA TYR A 5 11.444 5.944 -0.398 1.00 0.00 C ATOM 47 C TYR A 5 11.787 6.407 1.061 1.00 0.00 C ATOM 48 O TYR A 5 11.161 7.340 1.568 1.00 0.00 O ATOM 49 CB TYR A 5 12.001 4.593 -0.949 1.00 0.00 C ATOM 50 CG TYR A 5 11.653 3.323 -0.160 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.323 2.910 -0.030 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.670 2.547 0.408 1.00 0.00 C ATOM 53 CE1 TYR A 5 10.017 1.745 0.668 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.361 1.374 1.090 1.00 0.00 C ATOM 55 CZ TYR A 5 11.035 0.977 1.224 1.00 0.00 C ATOM 56 OH TYR A 5 10.724 -0.179 1.889 1.00 0.00 O ATOM 0 H TYR A 5 12.874 7.226 -1.276 1.00 0.00 H new ATOM 0 HA TYR A 5 10.370 5.782 -0.312 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.639 4.468 -1.969 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.087 4.671 -1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.531 3.496 -0.472 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.700 2.860 0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.988 1.437 0.778 1.00 0.00 H new ATOM 0 HE2 TYR A 5 13.151 0.772 1.515 1.00 0.00 H new ATOM 0 HH TYR A 5 11.546 -0.599 2.217 1.00 0.00 H new ATOM 66 N LYS A 6 12.753 5.782 1.743 1.00 0.00 N ATOM 67 CA LYS A 6 13.073 6.072 3.179 1.00 0.00 C ATOM 68 C LYS A 6 14.283 7.038 3.448 1.00 0.00 C ATOM 69 O LYS A 6 14.370 7.636 4.524 1.00 0.00 O ATOM 70 CB LYS A 6 13.234 4.695 3.883 1.00 0.00 C ATOM 71 CG LYS A 6 11.898 3.937 4.090 1.00 0.00 C ATOM 72 CD LYS A 6 12.094 2.533 4.680 1.00 0.00 C ATOM 73 CE LYS A 6 10.752 1.799 4.822 1.00 0.00 C ATOM 74 NZ LYS A 6 10.984 0.435 5.333 1.00 0.00 N ATOM 0 H LYS A 6 13.344 5.059 1.332 1.00 0.00 H new ATOM 0 HA LYS A 6 12.249 6.651 3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.906 4.072 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.709 4.847 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.255 4.517 4.752 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.380 3.855 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.761 1.956 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.575 2.609 5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.097 2.346 5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.246 1.755 3.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.074 -0.060 5.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.593 -0.085 4.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.449 0.487 6.262 1.00 0.00 H new ATOM 87 N LEU A 7 15.211 7.197 2.494 1.00 0.00 N ATOM 88 CA LEU A 7 16.418 8.054 2.630 1.00 0.00 C ATOM 89 C LEU A 7 16.104 9.576 2.394 1.00 0.00 C ATOM 90 O LEU A 7 15.421 9.952 1.436 1.00 0.00 O ATOM 91 CB LEU A 7 17.472 7.546 1.606 1.00 0.00 C ATOM 92 CG LEU A 7 18.237 6.223 1.885 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.385 4.952 1.710 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.441 6.119 0.935 1.00 0.00 C ATOM 0 H LEU A 7 15.152 6.731 1.589 1.00 0.00 H new ATOM 0 HA LEU A 7 16.796 7.980 3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.967 7.435 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.216 8.334 1.485 1.00 0.00 H new ATOM 0 HG LEU A 7 18.538 6.270 2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.994 4.074 1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.540 4.983 2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.018 4.898 0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.979 5.191 1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.092 6.126 -0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.108 6.966 1.098 1.00 0.00 H new ATOM 106 N CYS A 8 16.623 10.460 3.261 1.00 0.00 N ATOM 107 CA CYS A 8 16.427 11.928 3.139 1.00 0.00 C ATOM 108 C CYS A 8 17.580 12.633 2.341 1.00 0.00 C ATOM 109 O CYS A 8 18.582 13.076 2.914 1.00 0.00 O ATOM 110 CB CYS A 8 16.312 12.469 4.582 1.00 0.00 C ATOM 111 SG CYS A 8 14.906 11.798 5.491 1.00 0.00 S ATOM 0 H CYS A 8 17.189 10.187 4.065 1.00 0.00 H new ATOM 0 HA CYS A 8 15.527 12.142 2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.229 12.236 5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.228 13.555 4.549 1.00 0.00 H new ATOM 116 N HIS A 9 17.435 12.771 1.019 1.00 0.00 N ATOM 117 CA HIS A 9 18.387 13.538 0.144 1.00 0.00 C ATOM 118 C HIS A 9 17.760 14.916 -0.310 1.00 0.00 C ATOM 119 O HIS A 9 16.539 14.984 -0.490 1.00 0.00 O ATOM 120 CB HIS A 9 18.948 12.718 -1.074 1.00 0.00 C ATOM 121 CG HIS A 9 18.487 11.282 -1.332 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.260 10.981 -1.903 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.152 10.111 -0.937 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.261 9.622 -1.736 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.379 9.006 -1.242 1.00 0.00 N ATOM 0 H HIS A 9 16.657 12.359 0.504 1.00 0.00 H new ATOM 0 HA HIS A 9 19.258 13.745 0.765 1.00 0.00 H new ATOM 0 HB2 HIS A 9 18.728 13.291 -1.974 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.033 12.692 -0.970 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.561 11.593 -2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.123 10.078 -0.465 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.387 9.041 -1.992 1.00 0.00 H new HETATM 133 N HYP A 10 18.516 16.035 -0.534 1.00 0.00 N HETATM 134 CA HYP A 10 17.937 17.330 -1.003 1.00 0.00 C HETATM 135 C HYP A 10 17.464 17.319 -2.500 1.00 0.00 C HETATM 136 O HYP A 10 18.254 17.505 -3.431 1.00 0.00 O HETATM 137 CB HYP A 10 19.089 18.307 -0.689 1.00 0.00 C HETATM 138 CG HYP A 10 20.363 17.478 -0.818 1.00 0.00 C HETATM 139 CD HYP A 10 19.964 16.118 -0.255 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.432 18.060 -0.080 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.171 16.051 0.813 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.512 15.308 -0.737 1.00 0.00 H new HETATM 0 HG HYP A 10 20.728 17.414 -1.843 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.236 17.508 -0.178 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.094 19.147 -1.384 1.00 0.00 H new HETATM 0 HB2 HYP A 10 18.990 18.723 0.313 1.00 0.00 H new HETATM 0 HA HYP A 10 17.001 17.600 -0.513 1.00 0.00 H new ATOM 148 N CYS A 11 16.164 17.078 -2.720 1.00 0.00 N ATOM 149 CA CYS A 11 15.630 16.695 -4.051 1.00 0.00 C ATOM 150 C CYS A 11 14.949 17.855 -4.828 1.00 0.00 C ATOM 151 O CYS A 11 13.994 18.513 -4.415 1.00 0.00 O ATOM 152 CB CYS A 11 14.681 15.514 -3.775 1.00 0.00 C ATOM 153 SG CYS A 11 15.652 14.083 -3.258 1.00 0.00 S ATOM 154 OXT CYS A 11 15.514 18.056 -6.054 1.00 0.00 O ATOM 0 H CYS A 11 15.452 17.140 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 11 16.442 16.417 -4.723 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.964 15.782 -2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.108 15.275 -4.671 1.00 0.00 H new TER 160 CYS A 11