USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, 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 Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.017 -2.229 -5.944 1.00 0.00 N ATOM 23 CA VAL A 3 1.193 -1.599 -4.928 1.00 0.00 C ATOM 24 C VAL A 3 0.692 -2.640 -3.936 1.00 0.00 C ATOM 25 O VAL A 3 0.272 -3.729 -4.324 1.00 0.00 O ATOM 26 CB VAL A 3 -0.014 -0.862 -5.548 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.729 -0.019 -4.505 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.422 -0.002 -6.726 1.00 0.00 C ATOM 0 HA VAL A 3 1.815 -0.866 -4.413 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.713 -1.613 -5.915 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.575 0.490 -4.966 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.087 -0.662 -3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.038 0.720 -4.099 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.446 0.507 -7.146 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.148 0.737 -6.388 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.876 -0.634 -7.489 1.00 0.00 H new ATOM 38 N CYS A 4 0.735 -2.295 -2.664 1.00 0.00 N ATOM 39 CA CYS A 4 0.282 -3.184 -1.608 1.00 0.00 C ATOM 40 C CYS A 4 -0.786 -2.486 -0.781 1.00 0.00 C ATOM 41 O CYS A 4 -0.631 -1.326 -0.407 1.00 0.00 O ATOM 42 CB CYS A 4 1.455 -3.606 -0.713 1.00 0.00 C ATOM 43 SG CYS A 4 2.643 -4.752 -1.498 1.00 0.00 S ATOM 0 H CYS A 4 1.083 -1.395 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.140 -4.082 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.991 -2.712 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.057 -4.077 0.186 1.00 0.00 H new ATOM 0 HG CYS A 4 3.590 -5.039 -0.655 1.00 0.00 H new ATOM 48 N CYS A 5 -1.872 -3.183 -0.505 1.00 0.00 N ATOM 49 CA CYS A 5 -2.960 -2.614 0.267 1.00 0.00 C ATOM 50 C CYS A 5 -2.941 -3.164 1.686 1.00 0.00 C ATOM 51 O CYS A 5 -3.047 -4.370 1.898 1.00 0.00 O ATOM 52 CB CYS A 5 -4.299 -2.911 -0.408 1.00 0.00 C ATOM 53 SG CYS A 5 -4.357 -2.441 -2.172 1.00 0.00 S ATOM 0 H CYS A 5 -2.024 -4.146 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.831 -1.533 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.512 -3.976 -0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.089 -2.382 0.125 1.00 0.00 H new ATOM 58 N GLY A 6 -2.785 -2.268 2.647 1.00 0.00 N ATOM 59 CA GLY A 6 -2.736 -2.663 4.040 1.00 0.00 C ATOM 60 C GLY A 6 -4.053 -2.447 4.758 1.00 0.00 C ATOM 61 O GLY A 6 -5.060 -3.073 4.430 1.00 0.00 O ATOM 0 H GLY A 6 -2.691 -1.265 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.460 -3.716 4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.954 -2.097 4.546 1.00 0.00 H new ATOM 65 N TYR A 7 -4.033 -1.554 5.741 1.00 0.00 N ATOM 66 CA TYR A 7 -5.210 -1.221 6.545 1.00 0.00 C ATOM 67 C TYR A 7 -6.233 -0.406 5.751 1.00 0.00 C ATOM 68 O TYR A 7 -6.572 0.717 6.120 1.00 0.00 O ATOM 69 CB TYR A 7 -4.784 -0.471 7.818 1.00 0.00 C ATOM 70 CG TYR A 7 -3.654 0.525 7.616 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.741 1.545 6.675 1.00 0.00 C ATOM 72 CD2 TYR A 7 -2.492 0.436 8.374 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.708 2.444 6.496 1.00 0.00 C ATOM 74 CE2 TYR A 7 -1.454 1.333 8.200 1.00 0.00 C ATOM 75 CZ TYR A 7 -1.567 2.333 7.260 1.00 0.00 C ATOM 76 OH TYR A 7 -0.536 3.227 7.082 1.00 0.00 O ATOM 0 H TYR A 7 -3.196 -1.036 6.007 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.696 -2.155 6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.649 0.057 8.220 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.479 -1.200 8.569 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.633 1.636 6.073 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.398 -0.347 9.112 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.794 3.230 5.761 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.559 1.250 8.799 1.00 0.00 H new ATOM 0 HH TYR A 7 0.194 3.011 7.699 1.00 0.00 H new ATOM 86 N LYS A 8 -6.707 -0.993 4.657 1.00 0.00 N ATOM 87 CA LYS A 8 -7.688 -0.362 3.771 1.00 0.00 C ATOM 88 C LYS A 8 -7.070 0.826 3.046 1.00 0.00 C ATOM 89 O LYS A 8 -7.742 1.814 2.755 1.00 0.00 O ATOM 90 CB LYS A 8 -8.936 0.083 4.545 1.00 0.00 C ATOM 91 CG LYS A 8 -9.728 -1.063 5.153 1.00 0.00 C ATOM 92 CD LYS A 8 -10.884 -0.550 5.998 1.00 0.00 C ATOM 93 CE LYS A 8 -11.838 0.307 5.179 1.00 0.00 C ATOM 94 NZ LYS A 8 -12.920 0.890 6.021 1.00 0.00 N ATOM 0 H LYS A 8 -6.422 -1.925 4.356 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.993 -1.106 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.634 0.764 5.340 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.586 0.645 3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.112 -1.704 4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.070 -1.677 5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.427 -1.394 6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.495 0.033 6.833 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.281 1.110 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.280 -0.297 4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.549 1.467 5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.467 0.124 6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.500 1.487 6.762 1.00 0.00 H new ATOM 108 N LEU A 9 -5.788 0.706 2.746 1.00 0.00 N ATOM 109 CA LEU A 9 -5.059 1.746 2.044 1.00 0.00 C ATOM 110 C LEU A 9 -3.940 1.115 1.232 1.00 0.00 C ATOM 111 O LEU A 9 -3.122 0.363 1.767 1.00 0.00 O ATOM 112 CB LEU A 9 -4.483 2.764 3.036 1.00 0.00 C ATOM 113 CG LEU A 9 -3.726 3.935 2.405 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.657 4.774 1.541 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.081 4.793 3.483 1.00 0.00 C ATOM 0 H LEU A 9 -5.226 -0.112 2.981 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.742 2.271 1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.300 3.163 3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.810 2.243 3.717 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.940 3.531 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.099 5.601 1.102 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.073 4.154 0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.467 5.168 2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.547 5.621 3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.852 5.185 4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.381 4.188 4.059 1.00 0.00 H new ATOM 127 N CYS A 10 -3.917 1.403 -0.056 1.00 0.00 N ATOM 128 CA CYS A 10 -2.901 0.847 -0.932 1.00 0.00 C ATOM 129 C CYS A 10 -1.745 1.824 -1.103 1.00 0.00 C ATOM 130 O CYS A 10 -1.944 3.026 -1.277 1.00 0.00 O ATOM 131 CB CYS A 10 -3.505 0.480 -2.286 1.00 0.00 C ATOM 132 SG CYS A 10 -5.026 -0.522 -2.164 1.00 0.00 S ATOM 0 H CYS A 10 -4.588 2.017 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.511 -0.062 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.727 1.395 -2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.764 -0.069 -2.867 1.00 0.00 H new ATOM 137 N HIS A 11 -0.539 1.295 -1.036 1.00 0.00 N ATOM 138 CA HIS A 11 0.670 2.088 -1.166 1.00 0.00 C ATOM 139 C HIS A 11 1.767 1.220 -1.767 1.00 0.00 C ATOM 140 O HIS A 11 1.812 0.022 -1.492 1.00 0.00 O ATOM 141 CB HIS A 11 1.098 2.604 0.218 1.00 0.00 C ATOM 142 CG HIS A 11 2.299 3.504 0.202 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.288 4.771 -0.347 1.00 0.00 N ATOM 144 CD2 HIS A 11 3.557 3.310 0.671 1.00 0.00 C ATOM 145 CE1 HIS A 11 3.483 5.314 -0.217 1.00 0.00 C ATOM 146 NE2 HIS A 11 4.270 4.451 0.398 1.00 0.00 N ATOM 0 H HIS A 11 -0.368 0.300 -0.889 1.00 0.00 H new ATOM 0 HA HIS A 11 0.488 2.943 -1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.262 3.142 0.666 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.308 1.750 0.861 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.928 2.425 1.166 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.769 6.299 -0.556 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.250 4.607 0.633 1.00 0.00 H new