USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 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=-0.00251 X(o=-0.0025,f=-0.41) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.127 -2.193 -5.888 1.00 0.00 N ATOM 23 CA VAL A 3 1.155 -1.614 -4.974 1.00 0.00 C ATOM 24 C VAL A 3 0.683 -2.659 -3.973 1.00 0.00 C ATOM 25 O VAL A 3 0.345 -3.781 -4.345 1.00 0.00 O ATOM 26 CB VAL A 3 -0.067 -1.042 -5.721 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.933 -0.215 -4.782 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.367 -0.217 -6.924 1.00 0.00 C ATOM 0 HA VAL A 3 1.652 -0.796 -4.453 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.663 -1.879 -6.085 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.789 0.179 -5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.283 -0.843 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.347 0.612 -4.380 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.513 0.175 -7.433 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.992 0.611 -6.591 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.934 -0.846 -7.611 1.00 0.00 H new ATOM 38 N CYS A 4 0.662 -2.280 -2.709 1.00 0.00 N ATOM 39 CA CYS A 4 0.230 -3.173 -1.645 1.00 0.00 C ATOM 40 C CYS A 4 -0.824 -2.489 -0.784 1.00 0.00 C ATOM 41 O CYS A 4 -0.671 -1.326 -0.399 1.00 0.00 O ATOM 42 CB CYS A 4 1.418 -3.596 -0.771 1.00 0.00 C ATOM 43 SG CYS A 4 2.573 -4.765 -1.567 1.00 0.00 S ATOM 0 H CYS A 4 0.941 -1.352 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.200 -4.065 -2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.971 -2.704 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.036 -4.050 0.143 1.00 0.00 H new ATOM 0 HG CYS A 4 3.536 -5.052 -0.743 1.00 0.00 H new ATOM 48 N CYS A 5 -1.889 -3.208 -0.485 1.00 0.00 N ATOM 49 CA CYS A 5 -2.966 -2.678 0.328 1.00 0.00 C ATOM 50 C CYS A 5 -2.875 -3.249 1.732 1.00 0.00 C ATOM 51 O CYS A 5 -2.839 -4.462 1.918 1.00 0.00 O ATOM 52 CB CYS A 5 -4.319 -3.016 -0.301 1.00 0.00 C ATOM 53 SG CYS A 5 -4.483 -2.477 -2.036 1.00 0.00 S ATOM 0 H CYS A 5 -2.031 -4.169 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.874 -1.593 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.473 -4.094 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.109 -2.552 0.289 1.00 0.00 H new ATOM 58 N GLY A 6 -2.812 -2.367 2.712 1.00 0.00 N ATOM 59 CA GLY A 6 -2.700 -2.803 4.090 1.00 0.00 C ATOM 60 C GLY A 6 -3.811 -2.275 4.974 1.00 0.00 C ATOM 61 O GLY A 6 -4.938 -2.761 4.923 1.00 0.00 O ATOM 0 H GLY A 6 -2.836 -1.356 2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.706 -3.893 4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.740 -2.478 4.491 1.00 0.00 H new ATOM 65 N TYR A 7 -3.474 -1.279 5.788 1.00 0.00 N ATOM 66 CA TYR A 7 -4.410 -0.647 6.721 1.00 0.00 C ATOM 67 C TYR A 7 -5.478 0.182 6.003 1.00 0.00 C ATOM 68 O TYR A 7 -5.622 1.377 6.253 1.00 0.00 O ATOM 69 CB TYR A 7 -3.634 0.223 7.721 1.00 0.00 C ATOM 70 CG TYR A 7 -2.449 0.956 7.116 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.605 1.811 6.030 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.171 0.787 7.636 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.524 2.472 5.480 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.084 1.445 7.089 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.268 2.286 6.012 1.00 0.00 C ATOM 76 OH TYR A 7 0.811 2.939 5.460 1.00 0.00 O ATOM 0 H TYR A 7 -2.535 -0.882 5.821 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.934 -1.440 7.254 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.316 0.954 8.156 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.280 -0.408 8.536 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.588 1.961 5.609 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.024 0.131 8.481 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.664 3.132 4.636 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.903 1.301 7.503 1.00 0.00 H new ATOM 0 HH TYR A 7 1.624 2.701 5.952 1.00 0.00 H new ATOM 86 N LYS A 8 -6.211 -0.472 5.108 1.00 0.00 N ATOM 87 CA LYS A 8 -7.273 0.165 4.327 1.00 0.00 C ATOM 88 C LYS A 8 -6.715 1.255 3.423 1.00 0.00 C ATOM 89 O LYS A 8 -7.417 2.196 3.060 1.00 0.00 O ATOM 90 CB LYS A 8 -8.362 0.743 5.244 1.00 0.00 C ATOM 91 CG LYS A 8 -9.233 -0.314 5.906 1.00 0.00 C ATOM 92 CD LYS A 8 -10.076 -1.065 4.884 1.00 0.00 C ATOM 93 CE LYS A 8 -11.045 -0.137 4.167 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.846 -0.855 3.138 1.00 0.00 N ATOM 0 H LYS A 8 -6.087 -1.463 4.901 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.722 -0.605 3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.889 1.347 6.018 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.997 1.411 4.662 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.602 -1.019 6.447 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.885 0.159 6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.423 -1.544 4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.633 -1.858 5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.716 0.320 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.489 0.673 3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.493 -0.187 2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.208 -1.269 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.397 -1.611 3.592 1.00 0.00 H new ATOM 108 N LEU A 9 -5.456 1.105 3.047 1.00 0.00 N ATOM 109 CA LEU A 9 -4.801 2.062 2.175 1.00 0.00 C ATOM 110 C LEU A 9 -3.736 1.364 1.345 1.00 0.00 C ATOM 111 O LEU A 9 -2.815 0.734 1.884 1.00 0.00 O ATOM 112 CB LEU A 9 -4.173 3.194 2.995 1.00 0.00 C ATOM 113 CG LEU A 9 -3.465 4.280 2.178 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.458 5.018 1.292 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.743 5.252 3.098 1.00 0.00 C ATOM 0 H LEU A 9 -4.865 0.325 3.335 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.547 2.492 1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.954 3.664 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.455 2.761 3.692 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.726 3.800 1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.935 5.785 0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.929 4.313 0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.222 5.486 1.913 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.246 6.017 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.463 5.724 3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.002 4.713 3.687 1.00 0.00 H new ATOM 127 N CYS A 10 -3.864 1.470 0.037 1.00 0.00 N ATOM 128 CA CYS A 10 -2.917 0.854 -0.869 1.00 0.00 C ATOM 129 C CYS A 10 -1.780 1.820 -1.166 1.00 0.00 C ATOM 130 O CYS A 10 -2.008 2.991 -1.459 1.00 0.00 O ATOM 131 CB CYS A 10 -3.615 0.435 -2.163 1.00 0.00 C ATOM 132 SG CYS A 10 -5.123 -0.555 -1.901 1.00 0.00 S ATOM 0 H CYS A 10 -4.618 1.980 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.505 -0.038 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.873 1.329 -2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.916 -0.139 -2.772 1.00 0.00 H new ATOM 137 N HIS A 11 -0.561 1.325 -1.078 1.00 0.00 N ATOM 138 CA HIS A 11 0.623 2.134 -1.332 1.00 0.00 C ATOM 139 C HIS A 11 1.741 1.244 -1.851 1.00 0.00 C ATOM 140 O HIS A 11 1.724 0.038 -1.611 1.00 0.00 O ATOM 141 CB HIS A 11 1.073 2.872 -0.058 1.00 0.00 C ATOM 142 CG HIS A 11 1.407 1.975 1.101 1.00 0.00 C ATOM 143 ND1 HIS A 11 0.458 1.264 1.808 1.00 0.00 N ATOM 144 CD2 HIS A 11 2.600 1.672 1.670 1.00 0.00 C ATOM 145 CE1 HIS A 11 1.053 0.567 2.759 1.00 0.00 C ATOM 146 NE2 HIS A 11 2.349 0.796 2.695 1.00 0.00 N ATOM 0 H HIS A 11 -0.360 0.356 -0.830 1.00 0.00 H new ATOM 0 HA HIS A 11 0.379 2.886 -2.083 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.947 3.478 -0.295 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.283 3.558 0.247 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -0.545 1.275 1.625 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.567 2.050 1.372 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.561 -0.081 3.469 1.00 0.00 H new