USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 48 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 36.262 26.419 6.908 1.00 0.00 N ATOM 56 CA ASP A 5 36.115 26.127 5.493 1.00 0.00 C ATOM 57 C ASP A 5 35.360 27.146 4.650 1.00 0.00 C ATOM 58 O ASP A 5 35.319 28.347 4.927 1.00 0.00 O ATOM 59 CB ASP A 5 35.604 24.698 5.331 1.00 0.00 C ATOM 60 CG ASP A 5 36.420 23.934 4.297 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.374 23.216 4.659 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.974 23.968 3.128 1.00 0.00 O ATOM 0 HA ASP A 5 37.112 26.217 5.063 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.652 24.181 6.290 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.556 24.716 5.030 1.00 0.00 H new ATOM 67 N VAL A 6 34.878 26.700 3.495 1.00 0.00 N ATOM 68 CA VAL A 6 34.135 27.356 2.432 1.00 0.00 C ATOM 69 C VAL A 6 33.168 26.455 1.677 1.00 0.00 C ATOM 70 O VAL A 6 32.095 26.868 1.255 1.00 0.00 O ATOM 71 CB VAL A 6 34.875 28.220 1.412 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.409 29.519 2.009 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.048 27.455 0.817 1.00 0.00 C ATOM 0 H VAL A 6 35.025 25.720 3.251 1.00 0.00 H new ATOM 0 HA VAL A 6 33.603 28.062 3.070 1.00 0.00 H new ATOM 0 HB VAL A 6 34.143 28.470 0.644 1.00 0.00 H new ATOM 0 HG11 VAL A 6 35.925 30.090 1.236 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.579 30.107 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.105 29.290 2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.564 28.085 0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.740 27.174 1.611 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.682 26.556 0.320 1.00 0.00 H new ATOM 83 N TYR A 7 33.395 25.140 1.608 1.00 0.00 N ATOM 84 CA TYR A 7 32.416 24.147 1.223 1.00 0.00 C ATOM 85 C TYR A 7 32.086 23.121 2.295 1.00 0.00 C ATOM 86 O TYR A 7 32.814 22.834 3.239 1.00 0.00 O ATOM 87 CB TYR A 7 32.854 23.458 -0.072 1.00 0.00 C ATOM 88 CG TYR A 7 33.330 24.318 -1.212 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.377 24.723 -2.156 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.687 24.628 -1.370 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.856 25.390 -3.296 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.115 25.443 -2.431 1.00 0.00 C ATOM 93 CZ TYR A 7 34.199 25.792 -3.444 1.00 0.00 C ATOM 94 OH TYR A 7 34.598 26.587 -4.476 1.00 0.00 O ATOM 0 H TYR A 7 34.304 24.733 1.829 1.00 0.00 H new ATOM 0 HA TYR A 7 31.486 24.694 1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 7 33.655 22.762 0.176 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.015 22.863 -0.432 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.324 24.531 -2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.410 24.237 -0.670 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.163 25.605 -4.096 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.134 25.798 -2.470 1.00 0.00 H new ATOM 0 HH TYR A 7 35.561 26.756 -4.406 1.00 0.00 H new ATOM 104 N CYS A 8 31.030 22.341 2.040 1.00 0.00 N ATOM 105 CA CYS A 8 30.683 21.046 2.579 1.00 0.00 C ATOM 106 C CYS A 8 29.925 20.185 1.577 1.00 0.00 C ATOM 107 O CYS A 8 29.090 20.794 0.911 1.00 0.00 O ATOM 108 CB CYS A 8 29.776 21.325 3.773 1.00 0.00 C ATOM 109 SG CYS A 8 28.943 19.848 4.409 1.00 0.00 S ATOM 0 H CYS A 8 30.324 22.650 1.372 1.00 0.00 H new ATOM 0 HA CYS A 8 31.589 20.500 2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.368 21.771 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.025 22.060 3.484 1.00 0.00 H new ATOM 0 HG CYS A 8 28.196 20.173 5.422 1.00 0.00 H new ATOM 142 N LYS A 11 28.804 21.923 -1.722 1.00 0.00 N ATOM 143 CA LYS A 11 28.093 23.188 -1.698 1.00 0.00 C ATOM 144 C LYS A 11 28.673 24.091 -0.620 1.00 0.00 C ATOM 145 O LYS A 11 29.391 23.685 0.286 1.00 0.00 O ATOM 146 CB LYS A 11 26.633 22.857 -1.392 1.00 0.00 C ATOM 147 CG LYS A 11 25.684 23.015 -2.580 1.00 0.00 C ATOM 148 CD LYS A 11 26.010 22.246 -3.853 1.00 0.00 C ATOM 149 CE LYS A 11 26.531 23.189 -4.941 1.00 0.00 C ATOM 150 NZ LYS A 11 26.837 22.549 -6.224 1.00 0.00 N ATOM 0 HA LYS A 11 28.183 23.715 -2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.575 21.830 -1.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.290 23.500 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.687 22.718 -2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.635 24.074 -2.831 1.00 0.00 H new ATOM 0 HD2 LYS A 11 26.757 21.482 -3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.119 21.730 -4.209 1.00 0.00 H new ATOM 0 HE2 LYS A 11 25.789 23.969 -5.110 1.00 0.00 H new ATOM 0 HE3 LYS A 11 27.432 23.680 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.182 23.264 -6.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 27.569 21.824 -6.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 25.977 22.104 -6.604 1.00 0.00 H new ATOM 164 N TYR A 12 28.540 25.417 -0.768 1.00 0.00 N ATOM 165 CA TYR A 12 29.137 26.457 0.041 1.00 0.00 C ATOM 166 C TYR A 12 28.789 26.369 1.521 1.00 0.00 C ATOM 167 O TYR A 12 27.602 26.203 1.783 1.00 0.00 O ATOM 168 CB TYR A 12 28.751 27.833 -0.498 1.00 0.00 C ATOM 169 CG TYR A 12 29.923 28.749 -0.750 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.778 28.462 -1.820 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.196 29.823 0.115 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.948 29.222 -1.954 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.314 30.639 -0.085 1.00 0.00 C ATOM 174 CZ TYR A 12 32.234 30.297 -1.091 1.00 0.00 C ATOM 175 OH TYR A 12 33.431 30.916 -1.309 1.00 0.00 O ATOM 0 H TYR A 12 27.966 25.806 -1.516 1.00 0.00 H new ATOM 0 HA TYR A 12 30.214 26.307 -0.031 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.198 27.704 -1.428 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.075 28.312 0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.543 27.677 -2.523 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.534 30.021 0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.648 28.977 -2.739 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.468 31.518 0.524 1.00 0.00 H new ATOM 0 HH TYR A 12 33.543 31.647 -0.666 1.00 0.00 H new