USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, 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 1 VAL N :NH3+ -175:sc= 0.0184 (180deg=0) USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0.0147 K(o=0.033,f=-1.5) USER MOD Single : A 2 CYS SG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.883 11.370 5.670 1.00 0.00 N ATOM 2 CA VAL A 1 13.162 10.632 4.405 1.00 0.00 C ATOM 3 C VAL A 1 11.862 10.478 3.553 1.00 0.00 C ATOM 4 O VAL A 1 11.034 9.607 3.839 1.00 0.00 O ATOM 5 CB VAL A 1 13.936 9.307 4.720 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.171 8.234 5.536 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.504 8.622 3.464 1.00 0.00 C ATOM 0 H1 VAL A 1 13.774 11.535 6.180 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.437 12.283 5.448 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.242 10.808 6.266 1.00 0.00 H new ATOM 0 HA VAL A 1 13.831 11.205 3.763 1.00 0.00 H new ATOM 0 HB VAL A 1 14.737 9.684 5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.813 7.366 5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.885 8.648 6.503 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.276 7.932 4.992 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.028 7.711 3.752 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.688 8.373 2.785 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.198 9.297 2.964 1.00 0.00 H new ATOM 18 N CYS A 2 11.658 11.284 2.495 1.00 0.00 N ATOM 19 CA CYS A 2 10.470 11.110 1.593 1.00 0.00 C ATOM 20 C CYS A 2 10.675 10.087 0.417 1.00 0.00 C ATOM 21 O CYS A 2 10.421 10.358 -0.761 1.00 0.00 O ATOM 22 CB CYS A 2 9.926 12.502 1.225 1.00 0.00 C ATOM 23 SG CYS A 2 10.983 13.415 0.097 1.00 0.00 S ATOM 0 H CYS A 2 12.278 12.051 2.234 1.00 0.00 H new ATOM 0 HA CYS A 2 9.676 10.594 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.940 12.389 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.795 13.084 2.137 1.00 0.00 H new ATOM 0 HG CYS A 2 10.448 14.572 -0.159 1.00 0.00 H new ATOM 28 N CYS A 3 11.106 8.871 0.801 1.00 0.00 N ATOM 29 CA CYS A 3 11.307 7.704 -0.101 1.00 0.00 C ATOM 30 C CYS A 3 11.362 6.346 0.694 1.00 0.00 C ATOM 31 O CYS A 3 10.502 5.485 0.503 1.00 0.00 O ATOM 32 CB CYS A 3 12.509 7.923 -1.058 1.00 0.00 C ATOM 33 SG CYS A 3 14.089 7.965 -0.193 1.00 0.00 S ATOM 0 H CYS A 3 11.332 8.659 1.773 1.00 0.00 H new ATOM 0 HA CYS A 3 10.430 7.623 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.527 7.125 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.371 8.859 -1.599 1.00 0.00 H new ATOM 38 N GLY A 4 12.367 6.130 1.563 1.00 0.00 N ATOM 39 CA GLY A 4 12.655 4.797 2.177 1.00 0.00 C ATOM 40 C GLY A 4 14.156 4.520 2.431 1.00 0.00 C ATOM 41 O GLY A 4 14.568 4.351 3.580 1.00 0.00 O ATOM 0 H GLY A 4 13.007 6.864 1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.119 4.723 3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.260 4.018 1.526 1.00 0.00 H new ATOM 45 N TYR A 5 14.978 4.501 1.370 1.00 0.00 N ATOM 46 CA TYR A 5 16.466 4.583 1.468 1.00 0.00 C ATOM 47 C TYR A 5 16.982 5.959 2.036 1.00 0.00 C ATOM 48 O TYR A 5 16.459 7.021 1.685 1.00 0.00 O ATOM 49 CB TYR A 5 16.987 4.287 0.032 1.00 0.00 C ATOM 50 CG TYR A 5 18.502 4.091 -0.077 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.339 5.198 -0.250 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.060 2.814 0.029 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.718 5.030 -0.304 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.440 2.648 -0.027 1.00 0.00 C ATOM 55 CZ TYR A 5 21.269 3.756 -0.192 1.00 0.00 C ATOM 56 OH TYR A 5 22.626 3.600 -0.222 1.00 0.00 O ATOM 0 H TYR A 5 14.640 4.428 0.410 1.00 0.00 H new ATOM 0 HA TYR A 5 16.850 3.861 2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.492 3.390 -0.341 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.694 5.108 -0.622 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.913 6.186 -0.342 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.418 1.954 0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.362 5.887 -0.433 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.869 1.660 0.057 1.00 0.00 H new ATOM 0 HH TYR A 5 22.848 2.650 -0.131 1.00 0.00 H new ATOM 66 N LYS A 6 18.012 5.960 2.901 1.00 0.00 N ATOM 67 CA LYS A 6 18.296 7.129 3.800 1.00 0.00 C ATOM 68 C LYS A 6 19.205 8.279 3.207 1.00 0.00 C ATOM 69 O LYS A 6 20.180 8.716 3.826 1.00 0.00 O ATOM 70 CB LYS A 6 18.808 6.573 5.166 1.00 0.00 C ATOM 71 CG LYS A 6 17.924 5.563 5.944 1.00 0.00 C ATOM 72 CD LYS A 6 16.547 6.092 6.398 1.00 0.00 C ATOM 73 CE LYS A 6 15.660 5.038 7.086 1.00 0.00 C ATOM 74 NZ LYS A 6 16.176 4.684 8.427 1.00 0.00 N ATOM 0 H LYS A 6 18.663 5.182 3.008 1.00 0.00 H new ATOM 0 HA LYS A 6 17.356 7.665 3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.772 6.097 4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.989 7.425 5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.767 4.686 5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.473 5.230 6.825 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.699 6.926 7.084 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.018 6.485 5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.643 5.420 7.176 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.611 4.143 6.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 15.555 3.972 8.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.137 4.297 8.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.200 5.534 9.025 1.00 0.00 H new ATOM 87 N LEU A 7 18.824 8.830 2.044 1.00 0.00 N ATOM 88 CA LEU A 7 19.466 10.023 1.395 1.00 0.00 C ATOM 89 C LEU A 7 18.478 11.205 1.008 1.00 0.00 C ATOM 90 O LEU A 7 18.901 12.338 0.756 1.00 0.00 O ATOM 91 CB LEU A 7 20.217 9.425 0.166 1.00 0.00 C ATOM 92 CG LEU A 7 21.136 10.366 -0.649 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.324 10.891 0.173 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.657 9.627 -1.891 1.00 0.00 C ATOM 0 H LEU A 7 18.043 8.462 1.502 1.00 0.00 H new ATOM 0 HA LEU A 7 20.130 10.530 2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.822 8.589 0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.471 9.014 -0.514 1.00 0.00 H new ATOM 0 HG LEU A 7 20.538 11.229 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.935 11.546 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.953 11.449 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.927 10.051 0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.304 10.291 -2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.222 8.748 -1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.815 9.317 -2.510 1.00 0.00 H new ATOM 106 N CYS A 8 17.162 10.944 0.977 1.00 0.00 N ATOM 107 CA CYS A 8 16.130 11.831 0.386 1.00 0.00 C ATOM 108 C CYS A 8 15.879 13.227 1.049 1.00 0.00 C ATOM 109 O CYS A 8 15.908 14.236 0.337 1.00 0.00 O ATOM 110 CB CYS A 8 14.871 10.937 0.341 1.00 0.00 C ATOM 111 SG CYS A 8 15.150 9.550 -0.784 1.00 0.00 S ATOM 0 H CYS A 8 16.769 10.089 1.371 1.00 0.00 H new ATOM 0 HA CYS A 8 16.474 12.181 -0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.640 10.567 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.011 11.519 0.010 1.00 0.00 H new ATOM 116 N HIS A 9 15.617 13.301 2.367 1.00 0.00 N ATOM 117 CA HIS A 9 15.289 14.578 3.060 1.00 0.00 C ATOM 118 C HIS A 9 16.475 15.612 3.168 1.00 0.00 C ATOM 119 O HIS A 9 17.599 15.182 3.456 1.00 0.00 O ATOM 120 CB HIS A 9 14.653 14.275 4.450 1.00 0.00 C ATOM 121 CG HIS A 9 13.196 14.713 4.586 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.157 14.160 3.857 1.00 0.00 N ATOM 123 CD2 HIS A 9 12.711 15.685 5.470 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.105 14.849 4.403 1.00 0.00 C ATOM 125 NE2 HIS A 9 11.341 15.797 5.355 1.00 0.00 N ATOM 0 H HIS A 9 15.624 12.489 2.984 1.00 0.00 H new ATOM 0 HA HIS A 9 14.565 15.087 2.424 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.717 13.203 4.639 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.242 14.771 5.221 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.323 16.264 6.146 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.095 14.642 4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.690 16.413 5.843 1.00 0.00 H new