USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 1 VAL N :NH3+ -126:sc= 0.0353 (180deg=-1.05) USER MOD Set 1.2: A 9 HIS : no HD1:sc= -0.379 X(o=-0.34,f=-0.021) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.461 9.640 -6.244 1.00 0.00 N ATOM 2 CA VAL A 1 12.622 8.917 -5.242 1.00 0.00 C ATOM 3 C VAL A 1 11.470 9.820 -4.679 1.00 0.00 C ATOM 4 O VAL A 1 10.296 9.534 -4.921 1.00 0.00 O ATOM 5 CB VAL A 1 13.540 8.147 -4.211 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.838 7.659 -2.925 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.177 6.891 -4.845 1.00 0.00 C ATOM 0 H1 VAL A 1 13.503 9.088 -7.125 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.043 10.572 -6.439 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.422 9.764 -5.867 1.00 0.00 H new ATOM 0 HA VAL A 1 12.053 8.118 -5.717 1.00 0.00 H new ATOM 0 HB VAL A 1 14.275 8.905 -3.940 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.559 7.145 -2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.426 8.514 -2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.032 6.973 -3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.801 6.387 -4.107 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.391 6.213 -5.179 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.789 7.185 -5.698 1.00 0.00 H new ATOM 18 N CYS A 2 11.777 10.853 -3.877 1.00 0.00 N ATOM 19 CA CYS A 2 10.782 11.529 -2.990 1.00 0.00 C ATOM 20 C CYS A 2 11.023 13.070 -2.764 1.00 0.00 C ATOM 21 O CYS A 2 11.718 13.740 -3.533 1.00 0.00 O ATOM 22 CB CYS A 2 10.836 10.699 -1.677 1.00 0.00 C ATOM 23 SG CYS A 2 12.355 10.982 -0.729 1.00 0.00 S ATOM 0 H CYS A 2 12.714 11.251 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 2 9.793 11.539 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.975 10.950 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.756 9.639 -1.919 1.00 0.00 H new ATOM 28 N CYS A 3 10.478 13.629 -1.671 1.00 0.00 N ATOM 29 CA CYS A 3 11.096 14.759 -0.931 1.00 0.00 C ATOM 30 C CYS A 3 11.747 14.278 0.419 1.00 0.00 C ATOM 31 O CYS A 3 11.051 14.128 1.429 1.00 0.00 O ATOM 32 CB CYS A 3 9.969 15.795 -0.720 1.00 0.00 C ATOM 33 SG CYS A 3 10.518 17.130 0.352 1.00 0.00 S ATOM 0 H CYS A 3 9.595 13.315 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 3 11.919 15.204 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.658 16.201 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.098 15.307 -0.283 1.00 0.00 H new ATOM 0 HG CYS A 3 9.552 17.985 0.509 1.00 0.00 H new ATOM 38 N GLY A 4 13.073 14.046 0.452 1.00 0.00 N ATOM 39 CA GLY A 4 13.820 13.783 1.727 1.00 0.00 C ATOM 40 C GLY A 4 14.433 12.386 1.921 1.00 0.00 C ATOM 41 O GLY A 4 13.987 11.632 2.784 1.00 0.00 O ATOM 0 H GLY A 4 13.661 14.032 -0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.624 14.515 1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.140 13.969 2.559 1.00 0.00 H new ATOM 45 N TYR A 5 15.468 12.058 1.139 1.00 0.00 N ATOM 46 CA TYR A 5 16.206 10.755 1.170 1.00 0.00 C ATOM 47 C TYR A 5 17.421 10.850 0.150 1.00 0.00 C ATOM 48 O TYR A 5 17.338 11.628 -0.810 1.00 0.00 O ATOM 49 CB TYR A 5 15.201 9.559 0.975 1.00 0.00 C ATOM 50 CG TYR A 5 15.665 8.195 0.448 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.835 7.979 -0.924 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.926 7.155 1.344 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.263 6.735 -1.384 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.382 5.924 0.877 1.00 0.00 C ATOM 55 CZ TYR A 5 16.544 5.717 -0.485 1.00 0.00 C ATOM 56 OH TYR A 5 17.078 4.549 -0.945 1.00 0.00 O ATOM 0 H TYR A 5 15.840 12.701 0.440 1.00 0.00 H new ATOM 0 HA TYR A 5 16.658 10.545 2.139 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.731 9.381 1.942 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.420 9.909 0.300 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.635 8.775 -1.626 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.774 7.306 2.403 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.376 6.563 -2.444 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.609 5.132 1.575 1.00 0.00 H new ATOM 0 HH TYR A 5 17.219 3.936 -0.194 1.00 0.00 H new ATOM 66 N PRO A 6 18.559 10.100 0.264 1.00 0.00 N ATOM 67 CA PRO A 6 19.657 10.059 -0.761 1.00 0.00 C ATOM 68 C PRO A 6 19.365 10.209 -2.295 1.00 0.00 C ATOM 69 O PRO A 6 19.968 11.051 -2.961 1.00 0.00 O ATOM 70 CB PRO A 6 20.346 8.719 -0.402 1.00 0.00 C ATOM 71 CG PRO A 6 19.374 7.972 0.499 1.00 0.00 C ATOM 72 CD PRO A 6 18.803 9.110 1.330 1.00 0.00 C ATOM 0 HA PRO A 6 20.240 10.976 -0.682 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.567 8.142 -1.300 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.294 8.893 0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.603 7.452 -0.070 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.875 7.225 1.114 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.890 8.827 1.854 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.504 9.471 2.083 1.00 0.00 H new ATOM 80 N LEU A 7 18.435 9.420 -2.844 1.00 0.00 N ATOM 81 CA LEU A 7 18.035 9.500 -4.283 1.00 0.00 C ATOM 82 C LEU A 7 16.937 10.580 -4.644 1.00 0.00 C ATOM 83 O LEU A 7 16.532 10.674 -5.804 1.00 0.00 O ATOM 84 CB LEU A 7 17.533 8.090 -4.704 1.00 0.00 C ATOM 85 CG LEU A 7 18.513 6.893 -4.850 1.00 0.00 C ATOM 86 CD1 LEU A 7 19.426 6.591 -3.653 1.00 0.00 C ATOM 87 CD2 LEU A 7 17.694 5.627 -5.144 1.00 0.00 C ATOM 0 H LEU A 7 17.931 8.705 -2.319 1.00 0.00 H new ATOM 0 HA LEU A 7 18.919 9.828 -4.829 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.775 7.793 -3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.028 8.206 -5.663 1.00 0.00 H new ATOM 0 HG LEU A 7 19.185 7.189 -5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.059 5.734 -3.885 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.052 7.459 -3.445 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.816 6.365 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.366 4.775 -5.250 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.001 5.443 -4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.133 5.763 -6.068 1.00 0.00 H new ATOM 99 N CYS A 8 16.400 11.360 -3.691 1.00 0.00 N ATOM 100 CA CYS A 8 15.163 12.157 -3.881 1.00 0.00 C ATOM 101 C CYS A 8 15.311 13.488 -4.689 1.00 0.00 C ATOM 102 O CYS A 8 16.327 14.185 -4.635 1.00 0.00 O ATOM 103 CB CYS A 8 14.593 12.351 -2.467 1.00 0.00 C ATOM 104 SG CYS A 8 14.015 10.767 -1.841 1.00 0.00 S ATOM 0 H CYS A 8 16.808 11.460 -2.762 1.00 0.00 H new ATOM 0 HA CYS A 8 14.478 11.616 -4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.358 12.760 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.773 13.069 -2.488 1.00 0.00 H new ATOM 109 N HIS A 9 14.259 13.830 -5.440 1.00 0.00 N ATOM 110 CA HIS A 9 14.160 15.107 -6.204 1.00 0.00 C ATOM 111 C HIS A 9 13.740 16.358 -5.337 1.00 0.00 C ATOM 112 O HIS A 9 13.173 16.178 -4.252 1.00 0.00 O ATOM 113 CB HIS A 9 13.209 14.881 -7.423 1.00 0.00 C ATOM 114 CG HIS A 9 11.789 14.366 -7.157 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.704 15.207 -6.977 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.409 13.023 -6.974 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.759 14.284 -6.602 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.072 12.952 -6.626 1.00 0.00 N ATOM 0 H HIS A 9 13.439 13.233 -5.545 1.00 0.00 H new ATOM 0 HA HIS A 9 15.160 15.365 -6.552 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.124 15.827 -7.957 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.696 14.177 -8.098 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.065 12.173 -7.088 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.777 14.607 -6.291 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.486 12.138 -6.440 1.00 0.00 H new