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= -0.377 K(o=-0.38,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.094 -2.246 -5.932 1.00 0.00 N ATOM 23 CA VAL A 3 1.142 -1.649 -5.009 1.00 0.00 C ATOM 24 C VAL A 3 0.686 -2.687 -3.989 1.00 0.00 C ATOM 25 O VAL A 3 0.358 -3.817 -4.345 1.00 0.00 O ATOM 26 CB VAL A 3 -0.091 -1.080 -5.739 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.949 -0.257 -4.789 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.325 -0.252 -6.945 1.00 0.00 C ATOM 0 HA VAL A 3 1.649 -0.825 -4.507 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.688 -1.919 -6.096 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.813 0.134 -5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.288 -0.887 -3.966 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.362 0.572 -4.394 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.563 0.138 -7.442 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.952 0.578 -6.618 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.885 -0.878 -7.640 1.00 0.00 H new ATOM 38 N CYS A 4 0.665 -2.292 -2.730 1.00 0.00 N ATOM 39 CA CYS A 4 0.246 -3.174 -1.650 1.00 0.00 C ATOM 40 C CYS A 4 -0.801 -2.478 -0.793 1.00 0.00 C ATOM 41 O CYS A 4 -0.636 -1.316 -0.417 1.00 0.00 O ATOM 42 CB CYS A 4 1.442 -3.582 -0.778 1.00 0.00 C ATOM 43 SG CYS A 4 2.615 -4.740 -1.569 1.00 0.00 S ATOM 0 H CYS A 4 0.936 -1.357 -2.425 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.182 -4.075 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.984 -2.682 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.066 -4.038 0.138 1.00 0.00 H new ATOM 0 HG CYS A 4 3.581 -5.011 -0.743 1.00 0.00 H new ATOM 48 N CYS A 5 -1.875 -3.182 -0.488 1.00 0.00 N ATOM 49 CA CYS A 5 -2.945 -2.626 0.318 1.00 0.00 C ATOM 50 C CYS A 5 -2.876 -3.179 1.733 1.00 0.00 C ATOM 51 O CYS A 5 -2.942 -4.387 1.944 1.00 0.00 O ATOM 52 CB CYS A 5 -4.302 -2.944 -0.315 1.00 0.00 C ATOM 53 SG CYS A 5 -4.432 -2.453 -2.067 1.00 0.00 S ATOM 0 H CYS A 5 -2.030 -4.145 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.828 -1.543 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.488 -4.015 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.084 -2.440 0.253 1.00 0.00 H new ATOM 58 N GLY A 6 -2.723 -2.281 2.691 1.00 0.00 N ATOM 59 CA GLY A 6 -2.628 -2.680 4.082 1.00 0.00 C ATOM 60 C GLY A 6 -3.908 -2.425 4.852 1.00 0.00 C ATOM 61 O GLY A 6 -4.940 -3.033 4.578 1.00 0.00 O ATOM 0 H GLY A 6 -2.662 -1.275 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.382 -3.740 4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.810 -2.138 4.556 1.00 0.00 H new ATOM 65 N TYR A 7 -3.824 -1.517 5.819 1.00 0.00 N ATOM 66 CA TYR A 7 -4.955 -1.141 6.668 1.00 0.00 C ATOM 67 C TYR A 7 -5.995 -0.321 5.900 1.00 0.00 C ATOM 68 O TYR A 7 -6.295 0.817 6.257 1.00 0.00 O ATOM 69 CB TYR A 7 -4.453 -0.367 7.897 1.00 0.00 C ATOM 70 CG TYR A 7 -3.295 0.576 7.613 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.399 1.583 6.658 1.00 0.00 C ATOM 72 CD2 TYR A 7 -2.096 0.454 8.305 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.343 2.436 6.401 1.00 0.00 C ATOM 74 CE2 TYR A 7 -1.036 1.304 8.052 1.00 0.00 C ATOM 75 CZ TYR A 7 -1.164 2.292 7.100 1.00 0.00 C ATOM 76 OH TYR A 7 -0.109 3.137 6.842 1.00 0.00 O ATOM 0 H TYR A 7 -2.963 -1.016 6.039 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.447 -2.056 6.998 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.281 0.208 8.313 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.146 -1.081 8.661 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.321 1.700 6.108 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.991 -0.318 9.053 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.441 3.212 5.656 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.111 1.194 8.598 1.00 0.00 H new ATOM 0 HH TYR A 7 0.647 2.903 7.420 1.00 0.00 H new ATOM 86 N LYS A 8 -6.525 -0.920 4.838 1.00 0.00 N ATOM 87 CA LYS A 8 -7.526 -0.288 3.981 1.00 0.00 C ATOM 88 C LYS A 8 -6.908 0.899 3.244 1.00 0.00 C ATOM 89 O LYS A 8 -7.560 1.909 2.981 1.00 0.00 O ATOM 90 CB LYS A 8 -8.754 0.146 4.800 1.00 0.00 C ATOM 91 CG LYS A 8 -9.960 0.525 3.955 1.00 0.00 C ATOM 92 CD LYS A 8 -11.088 1.074 4.811 1.00 0.00 C ATOM 93 CE LYS A 8 -12.263 1.524 3.959 1.00 0.00 C ATOM 94 NZ LYS A 8 -13.353 2.113 4.785 1.00 0.00 N ATOM 0 H LYS A 8 -6.271 -1.863 4.545 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.864 -1.015 3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.035 -0.665 5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.479 0.996 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.668 1.270 3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.310 -0.349 3.406 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.418 0.309 5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.723 1.914 5.402 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.922 2.259 3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.651 0.674 3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.136 2.408 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.696 1.404 5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.990 2.939 5.301 1.00 0.00 H new ATOM 108 N LEU A 9 -5.638 0.754 2.902 1.00 0.00 N ATOM 109 CA LEU A 9 -4.910 1.784 2.186 1.00 0.00 C ATOM 110 C LEU A 9 -3.833 1.142 1.328 1.00 0.00 C ATOM 111 O LEU A 9 -2.974 0.410 1.832 1.00 0.00 O ATOM 112 CB LEU A 9 -4.282 2.781 3.165 1.00 0.00 C ATOM 113 CG LEU A 9 -3.524 3.944 2.516 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.467 4.805 1.689 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.827 4.782 3.579 1.00 0.00 C ATOM 0 H LEU A 9 -5.087 -0.078 3.113 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.605 2.327 1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.070 3.190 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.597 2.241 3.818 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.767 3.532 1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.909 5.625 1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.920 4.198 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.249 5.209 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.293 5.604 3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.568 5.183 4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.120 4.160 4.127 1.00 0.00 H new ATOM 127 N CYS A 10 -3.886 1.402 0.034 1.00 0.00 N ATOM 128 CA CYS A 10 -2.919 0.840 -0.890 1.00 0.00 C ATOM 129 C CYS A 10 -1.782 1.822 -1.134 1.00 0.00 C ATOM 130 O CYS A 10 -2.006 3.007 -1.366 1.00 0.00 O ATOM 131 CB CYS A 10 -3.599 0.471 -2.208 1.00 0.00 C ATOM 132 SG CYS A 10 -5.105 -0.538 -2.002 1.00 0.00 S ATOM 0 H CYS A 10 -4.589 1.999 -0.401 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.502 -0.065 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.856 1.386 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.890 -0.074 -2.832 1.00 0.00 H new ATOM 137 N HIS A 11 -0.562 1.318 -1.074 1.00 0.00 N ATOM 138 CA HIS A 11 0.627 2.129 -1.287 1.00 0.00 C ATOM 139 C HIS A 11 1.733 1.255 -1.856 1.00 0.00 C ATOM 140 O HIS A 11 1.688 0.036 -1.703 1.00 0.00 O ATOM 141 CB HIS A 11 1.084 2.792 0.026 1.00 0.00 C ATOM 142 CG HIS A 11 1.525 1.831 1.098 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.691 1.091 1.028 1.00 0.00 N ATOM 144 CD2 HIS A 11 0.939 1.489 2.270 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.800 0.339 2.105 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.751 0.562 2.875 1.00 0.00 N ATOM 0 H HIS A 11 -0.366 0.337 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 11 0.392 2.924 -1.995 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.907 3.472 -0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.266 3.398 0.415 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.007 1.874 2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.609 -0.343 2.321 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.572 0.117 3.775 1.00 0.00 H new