USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 64 hydrogens (0 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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 11 HIS : no HE2:sc=-0.00879 X(o=-0.0088,f=-0.37) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0799 (180deg=-0.439) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.039 -2.150 -5.929 1.00 0.00 N ATOM 23 CA VAL A 3 1.193 -1.543 -4.915 1.00 0.00 C ATOM 24 C VAL A 3 0.682 -2.603 -3.948 1.00 0.00 C ATOM 25 O VAL A 3 0.278 -3.690 -4.357 1.00 0.00 O ATOM 26 CB VAL A 3 -0.009 -0.807 -5.546 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.761 0.000 -4.498 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.444 0.088 -6.690 1.00 0.00 C ATOM 0 HA VAL A 3 1.800 -0.815 -4.377 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.689 -1.557 -5.950 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.603 0.509 -4.966 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.129 -0.668 -3.719 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.091 0.738 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.420 0.596 -7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.151 0.828 -6.315 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.926 -0.518 -7.457 1.00 0.00 H new ATOM 38 N CYS A 4 0.699 -2.273 -2.669 1.00 0.00 N ATOM 39 CA CYS A 4 0.237 -3.182 -1.633 1.00 0.00 C ATOM 40 C CYS A 4 -0.820 -2.501 -0.773 1.00 0.00 C ATOM 41 O CYS A 4 -0.669 -1.337 -0.388 1.00 0.00 O ATOM 42 CB CYS A 4 1.408 -3.650 -0.760 1.00 0.00 C ATOM 43 SG CYS A 4 2.551 -4.816 -1.578 1.00 0.00 S ATOM 0 H CYS A 4 1.031 -1.374 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.204 -4.056 -2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.973 -2.776 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.008 -4.123 0.137 1.00 0.00 H new ATOM 0 HG CYS A 4 3.501 -5.143 -0.753 1.00 0.00 H new ATOM 48 N CYS A 5 -1.885 -3.223 -0.475 1.00 0.00 N ATOM 49 CA CYS A 5 -2.964 -2.692 0.334 1.00 0.00 C ATOM 50 C CYS A 5 -2.874 -3.255 1.741 1.00 0.00 C ATOM 51 O CYS A 5 -2.820 -4.467 1.933 1.00 0.00 O ATOM 52 CB CYS A 5 -4.316 -3.039 -0.293 1.00 0.00 C ATOM 53 SG CYS A 5 -4.481 -2.516 -2.032 1.00 0.00 S ATOM 0 H CYS A 5 -2.025 -4.185 -0.784 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.874 -1.607 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.468 -4.117 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.108 -2.572 0.293 1.00 0.00 H new ATOM 58 N GLY A 6 -2.834 -2.365 2.716 1.00 0.00 N ATOM 59 CA GLY A 6 -2.728 -2.791 4.100 1.00 0.00 C ATOM 60 C GLY A 6 -3.835 -2.236 4.973 1.00 0.00 C ATOM 61 O GLY A 6 -4.962 -2.725 4.941 1.00 0.00 O ATOM 0 H GLY A 6 -2.873 -1.355 2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.750 -3.880 4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.764 -2.476 4.499 1.00 0.00 H new ATOM 65 N TYR A 7 -3.500 -1.215 5.752 1.00 0.00 N ATOM 66 CA TYR A 7 -4.440 -0.560 6.665 1.00 0.00 C ATOM 67 C TYR A 7 -5.491 0.260 5.910 1.00 0.00 C ATOM 68 O TYR A 7 -5.588 1.474 6.089 1.00 0.00 O ATOM 69 CB TYR A 7 -3.671 0.323 7.660 1.00 0.00 C ATOM 70 CG TYR A 7 -2.462 1.028 7.066 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.579 1.850 5.951 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.201 0.865 7.626 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.479 2.486 5.412 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.093 1.497 7.092 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.238 2.307 5.985 1.00 0.00 C ATOM 76 OH TYR A 7 0.860 2.934 5.446 1.00 0.00 O ATOM 0 H TYR A 7 -2.563 -0.812 5.771 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.974 -1.336 7.213 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.352 1.072 8.064 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.343 -0.294 8.497 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.549 1.994 5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.084 0.233 8.494 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.590 3.121 4.545 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.880 1.357 7.539 1.00 0.00 H new ATOM 0 HH TYR A 7 1.657 2.704 5.968 1.00 0.00 H new ATOM 86 N LYS A 8 -6.251 -0.435 5.063 1.00 0.00 N ATOM 87 CA LYS A 8 -7.315 0.144 4.226 1.00 0.00 C ATOM 88 C LYS A 8 -6.766 1.262 3.341 1.00 0.00 C ATOM 89 O LYS A 8 -7.467 2.208 2.982 1.00 0.00 O ATOM 90 CB LYS A 8 -8.521 0.619 5.070 1.00 0.00 C ATOM 91 CG LYS A 8 -8.347 1.970 5.747 1.00 0.00 C ATOM 92 CD LYS A 8 -9.496 2.290 6.685 1.00 0.00 C ATOM 93 CE LYS A 8 -9.320 3.659 7.316 1.00 0.00 C ATOM 94 NZ LYS A 8 -7.978 3.806 7.948 1.00 0.00 N ATOM 0 H LYS A 8 -6.145 -1.441 4.933 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.685 -0.646 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.399 0.664 4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.725 -0.129 5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.411 1.977 6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.272 2.749 4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.437 2.257 6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.555 1.531 7.465 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.451 4.430 6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.095 3.816 8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.975 4.643 8.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.766 2.959 8.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.256 3.918 7.208 1.00 0.00 H new ATOM 108 N LEU A 9 -5.502 1.124 2.975 1.00 0.00 N ATOM 109 CA LEU A 9 -4.839 2.088 2.120 1.00 0.00 C ATOM 110 C LEU A 9 -3.757 1.391 1.308 1.00 0.00 C ATOM 111 O LEU A 9 -2.834 0.786 1.866 1.00 0.00 O ATOM 112 CB LEU A 9 -4.230 3.218 2.955 1.00 0.00 C ATOM 113 CG LEU A 9 -3.522 4.312 2.153 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.507 5.042 1.253 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.827 5.289 3.088 1.00 0.00 C ATOM 0 H LEU A 9 -4.911 0.344 3.262 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.573 2.522 1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.021 3.678 3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.517 2.786 3.657 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.768 3.842 1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.983 5.816 0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.959 4.334 0.559 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.286 5.501 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.328 6.061 2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.564 5.751 3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.090 4.756 3.689 1.00 0.00 H new ATOM 127 N CYS A 10 -3.874 1.470 -0.003 1.00 0.00 N ATOM 128 CA CYS A 10 -2.910 0.843 -0.886 1.00 0.00 C ATOM 129 C CYS A 10 -1.777 1.812 -1.194 1.00 0.00 C ATOM 130 O CYS A 10 -2.010 2.975 -1.514 1.00 0.00 O ATOM 131 CB CYS A 10 -3.587 0.386 -2.177 1.00 0.00 C ATOM 132 SG CYS A 10 -5.105 -0.587 -1.909 1.00 0.00 S ATOM 0 H CYS A 10 -4.628 1.963 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.496 -0.033 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.830 1.262 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.881 -0.211 -2.754 1.00 0.00 H new ATOM 137 N HIS A 11 -0.556 1.323 -1.092 1.00 0.00 N ATOM 138 CA HIS A 11 0.626 2.131 -1.356 1.00 0.00 C ATOM 139 C HIS A 11 1.749 1.235 -1.850 1.00 0.00 C ATOM 140 O HIS A 11 1.745 0.038 -1.560 1.00 0.00 O ATOM 141 CB HIS A 11 1.067 2.902 -0.100 1.00 0.00 C ATOM 142 CG HIS A 11 1.408 2.035 1.081 1.00 0.00 C ATOM 143 ND1 HIS A 11 0.463 1.330 1.801 1.00 0.00 N ATOM 144 CD2 HIS A 11 2.602 1.759 1.661 1.00 0.00 C ATOM 145 CE1 HIS A 11 1.062 0.662 2.770 1.00 0.00 C ATOM 146 NE2 HIS A 11 2.357 0.904 2.706 1.00 0.00 N ATOM 0 H HIS A 11 -0.353 0.360 -0.825 1.00 0.00 H new ATOM 0 HA HIS A 11 0.382 2.865 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.936 3.510 -0.350 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.270 3.588 0.188 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -0.540 1.326 1.614 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.566 2.141 1.357 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.574 0.025 3.493 1.00 0.00 H new