USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 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 180:sc=-0.00499 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -145:sc= 0.713 (180deg=0.182) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.530 12.063 0.719 1.00 0.00 N ATOM 19 CA CYS A 2 11.751 11.956 1.561 1.00 0.00 C ATOM 20 C CYS A 2 12.272 10.486 1.697 1.00 0.00 C ATOM 21 O CYS A 2 12.057 9.822 2.717 1.00 0.00 O ATOM 22 CB CYS A 2 11.350 12.647 2.885 1.00 0.00 C ATOM 23 SG CYS A 2 12.709 12.598 4.065 1.00 0.00 S ATOM 0 HA CYS A 2 12.621 12.445 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.068 13.682 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.476 12.153 3.309 1.00 0.00 H new ATOM 0 HG CYS A 2 12.348 13.186 5.167 1.00 0.00 H new ATOM 28 N CYS A 3 12.988 9.977 0.678 1.00 0.00 N ATOM 29 CA CYS A 3 13.469 8.562 0.654 1.00 0.00 C ATOM 30 C CYS A 3 14.789 8.175 1.420 1.00 0.00 C ATOM 31 O CYS A 3 15.089 6.981 1.519 1.00 0.00 O ATOM 32 CB CYS A 3 13.471 8.117 -0.824 1.00 0.00 C ATOM 33 SG CYS A 3 14.879 8.744 -1.762 1.00 0.00 S ATOM 0 H CYS A 3 13.252 10.517 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 3 12.766 8.002 1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.472 7.028 -0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.549 8.454 -1.298 1.00 0.00 H new ATOM 38 N GLY A 4 15.569 9.122 1.978 1.00 0.00 N ATOM 39 CA GLY A 4 16.771 8.795 2.813 1.00 0.00 C ATOM 40 C GLY A 4 18.140 8.775 2.109 1.00 0.00 C ATOM 41 O GLY A 4 19.054 9.500 2.506 1.00 0.00 O ATOM 0 H GLY A 4 15.399 10.122 1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.822 9.518 3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.611 7.816 3.265 1.00 0.00 H new ATOM 45 N TYR A 5 18.290 7.952 1.067 1.00 0.00 N ATOM 46 CA TYR A 5 19.457 8.021 0.140 1.00 0.00 C ATOM 47 C TYR A 5 19.554 9.366 -0.662 1.00 0.00 C ATOM 48 O TYR A 5 18.536 9.945 -1.062 1.00 0.00 O ATOM 49 CB TYR A 5 19.464 6.760 -0.774 1.00 0.00 C ATOM 50 CG TYR A 5 18.255 6.538 -1.703 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.183 7.154 -2.959 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.206 5.717 -1.280 1.00 0.00 C ATOM 53 CE1 TYR A 5 17.070 6.952 -3.776 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.095 5.524 -2.094 1.00 0.00 C ATOM 55 CZ TYR A 5 16.027 6.139 -3.340 1.00 0.00 C ATOM 56 OH TYR A 5 14.914 5.971 -4.119 1.00 0.00 O ATOM 0 H TYR A 5 17.620 7.220 0.831 1.00 0.00 H new ATOM 0 HA TYR A 5 20.364 8.019 0.744 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.359 6.801 -1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.560 5.883 -0.134 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.991 7.787 -3.296 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.258 5.231 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 5 17.018 7.426 -4.745 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.283 4.895 -1.758 1.00 0.00 H new ATOM 0 HH TYR A 5 14.285 5.372 -3.665 1.00 0.00 H new ATOM 66 N LYS A 6 20.776 9.865 -0.906 1.00 0.00 N ATOM 67 CA LYS A 6 20.996 11.241 -1.449 1.00 0.00 C ATOM 68 C LYS A 6 20.813 11.420 -3.001 1.00 0.00 C ATOM 69 O LYS A 6 21.582 12.102 -3.681 1.00 0.00 O ATOM 70 CB LYS A 6 22.361 11.765 -0.911 1.00 0.00 C ATOM 71 CG LYS A 6 22.497 12.027 0.610 1.00 0.00 C ATOM 72 CD LYS A 6 21.489 13.051 1.179 1.00 0.00 C ATOM 73 CE LYS A 6 20.309 12.388 1.902 1.00 0.00 C ATOM 74 NZ LYS A 6 19.258 13.384 2.167 1.00 0.00 N ATOM 0 H LYS A 6 21.637 9.345 -0.740 1.00 0.00 H new ATOM 0 HA LYS A 6 20.182 11.865 -1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.129 11.045 -1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.589 12.696 -1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.374 11.083 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.508 12.379 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.006 13.716 1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.109 13.670 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.908 11.577 1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.648 11.946 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.799 13.171 3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.681 14.333 2.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.550 13.353 1.406 1.00 0.00 H new ATOM 87 N LEU A 7 19.697 10.924 -3.542 1.00 0.00 N ATOM 88 CA LEU A 7 18.897 11.673 -4.556 1.00 0.00 C ATOM 89 C LEU A 7 17.738 12.519 -3.900 1.00 0.00 C ATOM 90 O LEU A 7 17.454 13.628 -4.363 1.00 0.00 O ATOM 91 CB LEU A 7 18.373 10.688 -5.641 1.00 0.00 C ATOM 92 CG LEU A 7 19.382 10.279 -6.748 1.00 0.00 C ATOM 93 CD1 LEU A 7 20.397 9.223 -6.281 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.635 9.725 -7.969 1.00 0.00 C ATOM 0 H LEU A 7 19.314 10.009 -3.305 1.00 0.00 H new ATOM 0 HA LEU A 7 19.548 12.401 -5.040 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.028 9.782 -5.142 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.504 11.139 -6.120 1.00 0.00 H new ATOM 0 HG LEU A 7 19.932 11.185 -7.003 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.073 8.981 -7.101 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.971 9.616 -5.442 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.868 8.323 -5.969 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.354 9.442 -8.738 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.055 8.850 -7.675 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.965 10.489 -8.363 1.00 0.00 H new ATOM 106 N CYS A 8 17.068 12.026 -2.839 1.00 0.00 N ATOM 107 CA CYS A 8 16.077 12.807 -2.065 1.00 0.00 C ATOM 108 C CYS A 8 16.754 13.792 -1.051 1.00 0.00 C ATOM 109 O CYS A 8 17.183 13.396 0.038 1.00 0.00 O ATOM 110 CB CYS A 8 15.181 11.773 -1.353 1.00 0.00 C ATOM 111 SG CYS A 8 14.507 10.559 -2.499 1.00 0.00 S ATOM 0 H CYS A 8 17.197 11.075 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 8 15.491 13.448 -2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.759 11.262 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.363 12.288 -0.849 1.00 0.00 H new ATOM 116 N HIS A 9 16.838 15.078 -1.410 1.00 0.00 N ATOM 117 CA HIS A 9 17.465 16.129 -0.552 1.00 0.00 C ATOM 118 C HIS A 9 16.441 16.923 0.346 1.00 0.00 C ATOM 119 O HIS A 9 16.558 16.797 1.570 1.00 0.00 O ATOM 120 CB HIS A 9 18.418 16.994 -1.424 1.00 0.00 C ATOM 121 CG HIS A 9 19.739 16.315 -1.775 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.958 15.598 -2.942 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.883 16.309 -0.965 1.00 0.00 C ATOM 124 CE1 HIS A 9 21.259 15.226 -2.733 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.886 15.583 -1.575 1.00 0.00 N ATOM 0 H HIS A 9 16.480 15.434 -2.296 1.00 0.00 H new ATOM 0 HA HIS A 9 18.079 15.648 0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.904 17.261 -2.347 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.630 17.924 -0.896 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.967 16.799 -0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.786 14.653 -3.481 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.830 15.373 -1.251 1.00 0.00 H new