USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, 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 7 TYR OH : rot -84:sc= 0.614 USER MOD Set 1.2: A 11 HIS :FLIP no HD1:sc= -0.509 F(o=-0.59,f=0.11) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.054 -2.686 -5.850 1.00 0.00 N ATOM 23 CA VAL A 3 1.102 -2.003 -4.989 1.00 0.00 C ATOM 24 C VAL A 3 0.676 -2.905 -3.839 1.00 0.00 C ATOM 25 O VAL A 3 0.307 -4.063 -4.035 1.00 0.00 O ATOM 26 CB VAL A 3 -0.133 -1.506 -5.770 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.752 -2.624 -6.599 1.00 0.00 C ATOM 28 CG2 VAL A 3 -1.166 -0.898 -4.831 1.00 0.00 C ATOM 0 HA VAL A 3 1.606 -1.126 -4.583 1.00 0.00 H new ATOM 0 HB VAL A 3 0.204 -0.728 -6.455 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.619 -2.241 -7.137 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.018 -2.997 -7.313 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.062 -3.436 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.025 -0.556 -5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.489 -1.649 -4.110 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.725 -0.053 -4.302 1.00 0.00 H new ATOM 38 N CYS A 4 0.745 -2.366 -2.639 1.00 0.00 N ATOM 39 CA CYS A 4 0.379 -3.114 -1.447 1.00 0.00 C ATOM 40 C CYS A 4 -0.802 -2.459 -0.744 1.00 0.00 C ATOM 41 O CYS A 4 -0.708 -1.323 -0.279 1.00 0.00 O ATOM 42 CB CYS A 4 1.558 -3.191 -0.478 1.00 0.00 C ATOM 43 SG CYS A 4 3.122 -3.761 -1.219 1.00 0.00 S ATOM 0 H CYS A 4 1.052 -1.410 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 4 0.100 -4.121 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.717 -2.204 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.294 -3.862 0.340 1.00 0.00 H new ATOM 0 HG CYS A 4 4.050 -3.785 -0.309 1.00 0.00 H new ATOM 48 N CYS A 5 -1.899 -3.183 -0.648 1.00 0.00 N ATOM 49 CA CYS A 5 -3.089 -2.689 0.014 1.00 0.00 C ATOM 50 C CYS A 5 -3.235 -3.382 1.357 1.00 0.00 C ATOM 51 O CYS A 5 -3.116 -4.602 1.445 1.00 0.00 O ATOM 52 CB CYS A 5 -4.324 -2.944 -0.851 1.00 0.00 C ATOM 53 SG CYS A 5 -4.213 -2.236 -2.528 1.00 0.00 S ATOM 0 H CYS A 5 -1.990 -4.126 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.997 -1.614 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.483 -4.019 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.198 -2.529 -0.350 1.00 0.00 H new ATOM 58 N GLY A 6 -3.466 -2.610 2.403 1.00 0.00 N ATOM 59 CA GLY A 6 -3.596 -3.205 3.723 1.00 0.00 C ATOM 60 C GLY A 6 -4.583 -2.489 4.627 1.00 0.00 C ATOM 61 O GLY A 6 -5.743 -2.885 4.723 1.00 0.00 O ATOM 0 H GLY A 6 -3.566 -1.595 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.907 -4.244 3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.618 -3.214 4.204 1.00 0.00 H new ATOM 65 N TYR A 7 -4.113 -1.445 5.299 1.00 0.00 N ATOM 66 CA TYR A 7 -4.937 -0.665 6.226 1.00 0.00 C ATOM 67 C TYR A 7 -5.947 0.217 5.491 1.00 0.00 C ATOM 68 O TYR A 7 -5.938 1.436 5.639 1.00 0.00 O ATOM 69 CB TYR A 7 -4.043 0.179 7.148 1.00 0.00 C ATOM 70 CG TYR A 7 -2.822 0.779 6.468 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.940 1.573 5.334 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.547 0.540 6.968 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.827 2.112 4.719 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.428 1.077 6.357 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.575 1.862 5.234 1.00 0.00 C ATOM 76 OH TYR A 7 0.536 2.395 4.622 1.00 0.00 O ATOM 0 H TYR A 7 -3.152 -1.112 5.220 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.509 -1.367 6.833 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.640 0.986 7.572 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.711 -0.443 7.979 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.920 1.772 4.926 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.428 -0.075 7.848 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.938 2.727 3.838 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.556 0.882 6.758 1.00 0.00 H new ATOM 0 HH TYR A 7 0.811 1.815 3.882 1.00 0.00 H new ATOM 86 N LYS A 8 -6.796 -0.429 4.686 1.00 0.00 N ATOM 87 CA LYS A 8 -7.838 0.224 3.872 1.00 0.00 C ATOM 88 C LYS A 8 -7.237 1.310 2.979 1.00 0.00 C ATOM 89 O LYS A 8 -7.922 2.229 2.533 1.00 0.00 O ATOM 90 CB LYS A 8 -8.991 0.781 4.736 1.00 0.00 C ATOM 91 CG LYS A 8 -8.697 2.096 5.451 1.00 0.00 C ATOM 92 CD LYS A 8 -9.891 2.583 6.254 1.00 0.00 C ATOM 93 CE LYS A 8 -10.233 1.627 7.386 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.390 2.110 8.186 1.00 0.00 N ATOM 0 H LYS A 8 -6.782 -1.443 4.576 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.269 -0.543 3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.865 0.921 4.099 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.257 0.033 5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.842 1.965 6.114 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.419 2.853 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.676 3.570 6.663 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.753 2.691 5.596 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.461 0.643 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.366 1.508 8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.593 1.432 8.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.164 3.037 8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.224 2.199 7.571 1.00 0.00 H new ATOM 108 N LEU A 9 -5.950 1.169 2.711 1.00 0.00 N ATOM 109 CA LEU A 9 -5.224 2.098 1.872 1.00 0.00 C ATOM 110 C LEU A 9 -4.085 1.362 1.191 1.00 0.00 C ATOM 111 O LEU A 9 -3.394 0.548 1.816 1.00 0.00 O ATOM 112 CB LEU A 9 -4.683 3.267 2.701 1.00 0.00 C ATOM 113 CG LEU A 9 -3.932 4.340 1.910 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.864 5.035 0.927 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.297 5.351 2.853 1.00 0.00 C ATOM 0 H LEU A 9 -5.380 0.404 3.072 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.898 2.506 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.517 3.739 3.220 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.016 2.870 3.466 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.139 3.854 1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.310 5.794 0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.269 4.302 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.681 5.507 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.767 6.107 2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.074 5.830 3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.595 4.842 3.513 1.00 0.00 H new ATOM 127 N CYS A 10 -3.901 1.629 -0.085 1.00 0.00 N ATOM 128 CA CYS A 10 -2.851 0.985 -0.846 1.00 0.00 C ATOM 129 C CYS A 10 -1.620 1.879 -0.911 1.00 0.00 C ATOM 130 O CYS A 10 -1.731 3.092 -1.086 1.00 0.00 O ATOM 131 CB CYS A 10 -3.343 0.662 -2.256 1.00 0.00 C ATOM 132 SG CYS A 10 -4.872 -0.330 -2.300 1.00 0.00 S ATOM 0 H CYS A 10 -4.467 2.289 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.580 0.054 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.512 1.595 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.558 0.125 -2.789 1.00 0.00 H new ATOM 137 N HIS A 11 -0.450 1.280 -0.771 1.00 0.00 N ATOM 138 CA HIS A 11 0.802 2.020 -0.822 1.00 0.00 C ATOM 139 C HIS A 11 1.800 1.279 -1.699 1.00 0.00 C ATOM 140 O HIS A 11 1.830 0.047 -1.708 1.00 0.00 O ATOM 141 CB HIS A 11 1.370 2.246 0.591 1.00 0.00 C ATOM 142 CG HIS A 11 1.749 0.993 1.331 1.00 0.00 C ATOM 143 ND1 HIS A 11 1.141 0.360 2.363 1.00 0.00 N flip ATOM 144 CD2 HIS A 11 2.871 0.243 1.036 1.00 0.00 C flip ATOM 145 CE1 HIS A 11 1.898 -0.743 2.667 1.00 0.00 C flip ATOM 146 NE2 HIS A 11 2.935 -0.790 1.854 1.00 0.00 N flip ATOM 0 H HIS A 11 -0.339 0.277 -0.620 1.00 0.00 H new ATOM 0 HA HIS A 11 0.612 3.001 -1.257 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.250 2.885 0.515 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.631 2.789 1.181 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.585 0.467 0.257 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.680 -1.458 3.447 1.00 0.00 H new ATOM 0 HE2 HIS A 11 3.663 -1.504 1.857 1.00 0.00 H new