USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 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 2 CYS SG : rot 180:sc= 0.0401 USER MOD Set 1.2: A 9 HIS : no HD1:sc= -0.0127 X(o=0.027,f=-0.085) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=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 12.598 11.189 5.431 1.00 0.00 N ATOM 2 CA VAL A 1 12.734 10.464 4.140 1.00 0.00 C ATOM 3 C VAL A 1 11.373 10.412 3.357 1.00 0.00 C ATOM 4 O VAL A 1 10.473 9.618 3.650 1.00 0.00 O ATOM 5 CB VAL A 1 13.462 9.097 4.383 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.677 8.056 5.214 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.939 8.402 3.094 1.00 0.00 C ATOM 0 H1 VAL A 1 13.516 11.203 5.920 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.287 12.165 5.250 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.896 10.707 6.028 1.00 0.00 H new ATOM 0 HA VAL A 1 13.380 11.011 3.453 1.00 0.00 H new ATOM 0 HB VAL A 1 14.319 9.424 4.971 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.274 7.150 5.320 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.461 8.466 6.201 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.742 7.817 4.708 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.432 7.464 3.348 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.082 8.199 2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.641 9.050 2.569 1.00 0.00 H new ATOM 18 N CYS A 2 11.262 11.222 2.294 1.00 0.00 N ATOM 19 CA CYS A 2 10.168 11.090 1.287 1.00 0.00 C ATOM 20 C CYS A 2 10.358 10.023 0.142 1.00 0.00 C ATOM 21 O CYS A 2 9.681 10.111 -0.887 1.00 0.00 O ATOM 22 CB CYS A 2 9.939 12.513 0.733 1.00 0.00 C ATOM 23 SG CYS A 2 11.319 13.081 -0.281 1.00 0.00 S ATOM 0 H CYS A 2 11.913 11.982 2.098 1.00 0.00 H new ATOM 0 HA CYS A 2 9.296 10.678 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.025 12.527 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.791 13.204 1.563 1.00 0.00 H new ATOM 0 HG CYS A 2 11.070 14.279 -0.720 1.00 0.00 H new ATOM 28 N CYS A 3 11.235 9.010 0.304 1.00 0.00 N ATOM 29 CA CYS A 3 11.426 7.907 -0.685 1.00 0.00 C ATOM 30 C CYS A 3 11.432 6.470 -0.049 1.00 0.00 C ATOM 31 O CYS A 3 10.517 5.677 -0.296 1.00 0.00 O ATOM 32 CB CYS A 3 12.670 8.258 -1.537 1.00 0.00 C ATOM 33 SG CYS A 3 14.184 8.213 -0.553 1.00 0.00 S ATOM 0 H CYS A 3 11.836 8.926 1.124 1.00 0.00 H new ATOM 0 HA CYS A 3 10.560 7.842 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.754 7.556 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.547 9.250 -1.971 1.00 0.00 H new ATOM 38 N GLY A 4 12.453 6.136 0.752 1.00 0.00 N ATOM 39 CA GLY A 4 12.637 4.791 1.364 1.00 0.00 C ATOM 40 C GLY A 4 14.093 4.572 1.833 1.00 0.00 C ATOM 41 O GLY A 4 14.373 4.609 3.034 1.00 0.00 O ATOM 0 H GLY A 4 13.191 6.794 1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.961 4.681 2.212 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.368 4.022 0.640 1.00 0.00 H new ATOM 45 N TYR A 5 15.014 4.412 0.867 1.00 0.00 N ATOM 46 CA TYR A 5 16.488 4.515 1.089 1.00 0.00 C ATOM 47 C TYR A 5 16.912 5.918 1.650 1.00 0.00 C ATOM 48 O TYR A 5 16.415 6.942 1.171 1.00 0.00 O ATOM 49 CB TYR A 5 17.105 4.206 -0.305 1.00 0.00 C ATOM 50 CG TYR A 5 18.625 4.050 -0.348 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.206 2.795 -0.150 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.439 5.150 -0.638 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.584 2.638 -0.255 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.819 4.993 -0.732 1.00 0.00 C ATOM 55 CZ TYR A 5 21.390 3.737 -0.549 1.00 0.00 C ATOM 56 OH TYR A 5 22.748 3.588 -0.619 1.00 0.00 O ATOM 0 H TYR A 5 14.767 4.206 -0.101 1.00 0.00 H new ATOM 0 HA TYR A 5 16.842 3.821 1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.655 3.288 -0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.823 5.005 -0.990 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.583 1.944 0.085 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.996 6.123 -0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.030 1.665 -0.109 1.00 0.00 H new ATOM 0 HE2 TYR A 5 21.446 5.845 -0.947 1.00 0.00 H new ATOM 0 HH TYR A 5 23.161 4.450 -0.834 1.00 0.00 H new ATOM 66 N LYS A 6 17.779 5.991 2.673 1.00 0.00 N ATOM 67 CA LYS A 6 17.881 7.211 3.548 1.00 0.00 C ATOM 68 C LYS A 6 18.706 8.434 2.988 1.00 0.00 C ATOM 69 O LYS A 6 19.464 9.096 3.704 1.00 0.00 O ATOM 70 CB LYS A 6 18.360 6.741 4.956 1.00 0.00 C ATOM 71 CG LYS A 6 17.478 5.739 5.744 1.00 0.00 C ATOM 72 CD LYS A 6 16.074 6.277 6.094 1.00 0.00 C ATOM 73 CE LYS A 6 15.188 5.276 6.849 1.00 0.00 C ATOM 74 NZ LYS A 6 15.589 5.162 8.265 1.00 0.00 N ATOM 0 H LYS A 6 18.420 5.239 2.927 1.00 0.00 H new ATOM 0 HA LYS A 6 16.885 7.651 3.592 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.346 6.292 4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.487 7.629 5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.370 4.827 5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.991 5.466 6.666 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.182 7.178 6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.569 6.570 5.173 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.147 5.592 6.789 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.253 4.298 6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.971 4.478 8.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.575 4.837 8.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.504 6.090 8.726 1.00 0.00 H new ATOM 87 N LEU A 7 18.528 8.759 1.703 1.00 0.00 N ATOM 88 CA LEU A 7 19.255 9.845 0.994 1.00 0.00 C ATOM 89 C LEU A 7 18.260 10.778 0.220 1.00 0.00 C ATOM 90 O LEU A 7 18.369 10.998 -0.991 1.00 0.00 O ATOM 91 CB LEU A 7 20.303 9.106 0.109 1.00 0.00 C ATOM 92 CG LEU A 7 21.385 9.979 -0.565 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.333 10.610 0.466 1.00 0.00 C ATOM 94 CD2 LEU A 7 22.183 9.113 -1.552 1.00 0.00 C ATOM 0 H LEU A 7 17.862 8.270 1.104 1.00 0.00 H new ATOM 0 HA LEU A 7 19.768 10.539 1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.804 8.361 0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.768 8.565 -0.672 1.00 0.00 H new ATOM 0 HG LEU A 7 20.890 10.794 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 7 23.079 11.216 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.762 11.240 1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.832 9.823 1.031 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.949 9.721 -2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.656 8.291 -1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.510 8.711 -2.310 1.00 0.00 H new ATOM 106 N CYS A 8 17.274 11.344 0.938 1.00 0.00 N ATOM 107 CA CYS A 8 16.141 12.096 0.335 1.00 0.00 C ATOM 108 C CYS A 8 15.848 13.500 0.954 1.00 0.00 C ATOM 109 O CYS A 8 15.613 14.428 0.172 1.00 0.00 O ATOM 110 CB CYS A 8 14.940 11.130 0.340 1.00 0.00 C ATOM 111 SG CYS A 8 15.287 9.838 -0.880 1.00 0.00 S ATOM 0 H CYS A 8 17.233 11.297 1.956 1.00 0.00 H new ATOM 0 HA CYS A 8 16.400 12.391 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.799 10.696 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.020 11.658 0.090 1.00 0.00 H new ATOM 116 N HIS A 9 15.820 13.705 2.288 1.00 0.00 N ATOM 117 CA HIS A 9 15.457 15.036 2.857 1.00 0.00 C ATOM 118 C HIS A 9 16.631 16.098 2.836 1.00 0.00 C ATOM 119 O HIS A 9 17.736 15.770 3.290 1.00 0.00 O ATOM 120 CB HIS A 9 14.819 14.856 4.262 1.00 0.00 C ATOM 121 CG HIS A 9 13.292 14.717 4.322 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.473 14.182 3.334 1.00 0.00 N ATOM 123 CD2 HIS A 9 12.517 15.181 5.396 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.251 14.379 3.932 1.00 0.00 C ATOM 125 NE2 HIS A 9 11.176 14.949 5.168 1.00 0.00 N ATOM 0 H HIS A 9 16.037 12.990 2.983 1.00 0.00 H new ATOM 0 HA HIS A 9 14.711 15.474 2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 9 15.258 13.971 4.722 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.106 15.710 4.876 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.916 15.655 6.281 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.347 14.081 3.421 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.365 15.147 5.754 1.00 0.00 H new