USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 2 CYS SG : rot -49:sc= -0.0136 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 Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.603 12.780 0.719 1.00 0.00 N ATOM 19 CA CYS A 2 11.808 12.504 1.534 1.00 0.00 C ATOM 20 C CYS A 2 12.081 10.977 1.736 1.00 0.00 C ATOM 21 O CYS A 2 11.754 10.377 2.767 1.00 0.00 O ATOM 22 CB CYS A 2 11.599 13.339 2.812 1.00 0.00 C ATOM 23 SG CYS A 2 12.933 13.009 3.976 1.00 0.00 S ATOM 0 HA CYS A 2 12.736 12.801 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.573 14.400 2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.639 13.094 3.265 1.00 0.00 H new ATOM 0 HG CYS A 2 13.094 11.725 4.099 1.00 0.00 H new ATOM 28 N CYS A 3 12.693 10.353 0.717 1.00 0.00 N ATOM 29 CA CYS A 3 12.975 8.893 0.708 1.00 0.00 C ATOM 30 C CYS A 3 14.173 8.350 1.569 1.00 0.00 C ATOM 31 O CYS A 3 14.161 7.166 1.925 1.00 0.00 O ATOM 32 CB CYS A 3 13.025 8.473 -0.778 1.00 0.00 C ATOM 33 SG CYS A 3 14.475 9.053 -1.684 1.00 0.00 S ATOM 0 H CYS A 3 13.008 10.836 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 3 12.167 8.406 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.991 7.385 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.130 8.846 -1.276 1.00 0.00 H new ATOM 38 N GLY A 4 15.179 9.172 1.917 1.00 0.00 N ATOM 39 CA GLY A 4 16.333 8.745 2.764 1.00 0.00 C ATOM 40 C GLY A 4 17.646 8.423 2.027 1.00 0.00 C ATOM 41 O GLY A 4 18.696 8.976 2.356 1.00 0.00 O ATOM 0 H GLY A 4 15.225 10.149 1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.534 9.534 3.489 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.033 7.862 3.328 1.00 0.00 H new ATOM 45 N TYR A 5 17.590 7.548 1.015 1.00 0.00 N ATOM 46 CA TYR A 5 18.657 7.449 -0.020 1.00 0.00 C ATOM 47 C TYR A 5 18.799 8.760 -0.874 1.00 0.00 C ATOM 48 O TYR A 5 17.812 9.301 -1.388 1.00 0.00 O ATOM 49 CB TYR A 5 18.463 6.156 -0.857 1.00 0.00 C ATOM 50 CG TYR A 5 17.234 6.084 -1.778 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.305 6.571 -3.087 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.038 5.532 -1.312 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.192 6.502 -3.922 1.00 0.00 C ATOM 54 CE2 TYR A 5 14.929 5.459 -2.150 1.00 0.00 C ATOM 55 CZ TYR A 5 15.009 5.937 -3.455 1.00 0.00 C ATOM 56 OH TYR A 5 13.926 5.832 -4.286 1.00 0.00 O ATOM 0 H TYR A 5 16.820 6.892 0.881 1.00 0.00 H new ATOM 0 HA TYR A 5 19.622 7.362 0.479 1.00 0.00 H new ATOM 0 HB2 TYR A 5 19.352 6.017 -1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 5 18.417 5.313 -0.168 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.226 7.002 -3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.974 5.161 -0.300 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.247 6.886 -4.930 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.006 5.031 -1.788 1.00 0.00 H new ATOM 0 HH TYR A 5 13.183 5.414 -3.803 1.00 0.00 H new ATOM 66 N LYS A 6 20.021 9.294 -0.997 1.00 0.00 N ATOM 67 CA LYS A 6 20.231 10.714 -1.418 1.00 0.00 C ATOM 68 C LYS A 6 20.264 10.977 -2.971 1.00 0.00 C ATOM 69 O LYS A 6 21.094 11.713 -3.509 1.00 0.00 O ATOM 70 CB LYS A 6 21.452 11.242 -0.606 1.00 0.00 C ATOM 71 CG LYS A 6 21.235 11.392 0.926 1.00 0.00 C ATOM 72 CD LYS A 6 20.454 12.656 1.333 1.00 0.00 C ATOM 73 CE LYS A 6 19.909 12.578 2.768 1.00 0.00 C ATOM 74 NZ LYS A 6 19.190 13.826 3.094 1.00 0.00 N ATOM 0 H LYS A 6 20.883 8.780 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 6 19.348 11.304 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.292 10.567 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 6 21.740 12.213 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 6 20.702 10.515 1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 6 22.207 11.404 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 6 21.105 13.526 1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 6 19.625 12.805 0.641 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.239 11.724 2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.728 12.424 3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.822 13.771 4.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.842 14.633 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.399 13.954 2.431 1.00 0.00 H new ATOM 87 N LEU A 7 19.232 10.498 -3.677 1.00 0.00 N ATOM 88 CA LEU A 7 18.457 11.361 -4.621 1.00 0.00 C ATOM 89 C LEU A 7 17.550 12.424 -3.887 1.00 0.00 C ATOM 90 O LEU A 7 17.453 13.572 -4.329 1.00 0.00 O ATOM 91 CB LEU A 7 17.594 10.456 -5.554 1.00 0.00 C ATOM 92 CG LEU A 7 18.301 9.803 -6.768 1.00 0.00 C ATOM 93 CD1 LEU A 7 19.133 8.571 -6.382 1.00 0.00 C ATOM 94 CD2 LEU A 7 17.267 9.378 -7.823 1.00 0.00 C ATOM 0 H LEU A 7 18.906 9.533 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 7 19.176 11.932 -5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.164 9.660 -4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.764 11.054 -5.930 1.00 0.00 H new ATOM 0 HG LEU A 7 18.976 10.559 -7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.604 8.157 -7.273 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.902 8.861 -5.666 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.484 7.820 -5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.778 8.921 -8.670 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.575 8.658 -7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.713 10.253 -8.163 1.00 0.00 H new ATOM 106 N CYS A 8 16.884 12.039 -2.781 1.00 0.00 N ATOM 107 CA CYS A 8 16.083 12.952 -1.937 1.00 0.00 C ATOM 108 C CYS A 8 16.968 13.779 -0.942 1.00 0.00 C ATOM 109 O CYS A 8 17.270 13.329 0.168 1.00 0.00 O ATOM 110 CB CYS A 8 15.079 12.028 -1.213 1.00 0.00 C ATOM 111 SG CYS A 8 14.207 10.924 -2.340 1.00 0.00 S ATOM 0 H CYS A 8 16.886 11.076 -2.444 1.00 0.00 H new ATOM 0 HA CYS A 8 15.577 13.715 -2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.610 11.435 -0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.353 12.638 -0.675 1.00 0.00 H new ATOM 116 N HIS A 9 17.396 14.985 -1.343 1.00 0.00 N ATOM 117 CA HIS A 9 18.252 15.864 -0.489 1.00 0.00 C ATOM 118 C HIS A 9 17.424 16.768 0.505 1.00 0.00 C ATOM 119 O HIS A 9 17.539 16.510 1.709 1.00 0.00 O ATOM 120 CB HIS A 9 19.316 16.601 -1.350 1.00 0.00 C ATOM 121 CG HIS A 9 20.394 15.725 -1.990 1.00 0.00 C ATOM 122 ND1 HIS A 9 20.420 15.421 -3.345 1.00 0.00 N ATOM 123 CD2 HIS A 9 21.546 15.234 -1.349 1.00 0.00 C ATOM 124 CE1 HIS A 9 21.623 14.766 -3.407 1.00 0.00 C ATOM 125 NE2 HIS A 9 22.385 14.637 -2.276 1.00 0.00 N ATOM 0 H HIS A 9 17.170 15.387 -2.253 1.00 0.00 H new ATOM 0 HA HIS A 9 18.821 15.232 0.193 1.00 0.00 H new ATOM 0 HB2 HIS A 9 18.800 17.142 -2.143 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.807 17.345 -0.724 1.00 0.00 H new ATOM 0 HD2 HIS A 9 21.747 15.311 -0.291 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.968 14.354 -4.344 1.00 0.00 H new ATOM 0 HE2 HIS A 9 23.308 14.220 -2.152 1.00 0.00 H new