USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, 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 Set 1.1: A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 2 CYS SG : rot 180:sc= 0.0627 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 ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.300 11.334 5.886 1.00 0.00 N ATOM 2 CA VAL A 1 12.661 10.737 4.570 1.00 0.00 C ATOM 3 C VAL A 1 11.394 10.383 3.727 1.00 0.00 C ATOM 4 O VAL A 1 10.645 9.454 4.050 1.00 0.00 O ATOM 5 CB VAL A 1 13.678 9.568 4.764 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.126 8.291 5.439 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.392 9.153 3.464 1.00 0.00 C ATOM 0 H1 VAL A 1 13.167 11.555 6.416 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.755 12.207 5.734 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.726 10.657 6.428 1.00 0.00 H new ATOM 0 HA VAL A 1 13.181 11.480 3.965 1.00 0.00 H new ATOM 0 HB VAL A 1 14.388 10.020 5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.921 7.550 5.520 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.756 8.537 6.434 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.312 7.885 4.839 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.083 8.337 3.673 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.654 8.825 2.732 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.945 10.003 3.065 1.00 0.00 H new ATOM 18 N CYS A 2 11.200 11.069 2.590 1.00 0.00 N ATOM 19 CA CYS A 2 10.071 10.779 1.662 1.00 0.00 C ATOM 20 C CYS A 2 10.201 9.539 0.708 1.00 0.00 C ATOM 21 O CYS A 2 9.169 9.038 0.253 1.00 0.00 O ATOM 22 CB CYS A 2 9.747 12.095 0.929 1.00 0.00 C ATOM 23 SG CYS A 2 11.107 12.689 -0.096 1.00 0.00 S ATOM 0 H CYS A 2 11.805 11.830 2.282 1.00 0.00 H new ATOM 0 HA CYS A 2 9.236 10.436 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.866 11.948 0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.493 12.860 1.663 1.00 0.00 H new ATOM 0 HG CYS A 2 10.758 13.796 -0.681 1.00 0.00 H new ATOM 28 N CYS A 3 11.404 9.016 0.412 1.00 0.00 N ATOM 29 CA CYS A 3 11.572 7.781 -0.411 1.00 0.00 C ATOM 30 C CYS A 3 11.680 6.414 0.350 1.00 0.00 C ATOM 31 O CYS A 3 11.225 5.408 -0.199 1.00 0.00 O ATOM 32 CB CYS A 3 12.744 8.027 -1.374 1.00 0.00 C ATOM 33 SG CYS A 3 14.318 8.094 -0.508 1.00 0.00 S ATOM 0 H CYS A 3 12.284 9.424 0.727 1.00 0.00 H new ATOM 0 HA CYS A 3 10.634 7.631 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.774 7.233 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.584 8.963 -1.910 1.00 0.00 H new ATOM 38 N GLY A 4 12.262 6.356 1.563 1.00 0.00 N ATOM 39 CA GLY A 4 12.598 5.066 2.242 1.00 0.00 C ATOM 40 C GLY A 4 14.107 4.839 2.454 1.00 0.00 C ATOM 41 O GLY A 4 14.579 4.735 3.586 1.00 0.00 O ATOM 0 H GLY A 4 12.514 7.184 2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.098 5.037 3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.197 4.242 1.651 1.00 0.00 H new ATOM 45 N TYR A 5 14.865 4.796 1.352 1.00 0.00 N ATOM 46 CA TYR A 5 16.349 4.919 1.352 1.00 0.00 C ATOM 47 C TYR A 5 16.865 6.258 1.987 1.00 0.00 C ATOM 48 O TYR A 5 16.390 7.342 1.631 1.00 0.00 O ATOM 49 CB TYR A 5 16.772 4.788 -0.140 1.00 0.00 C ATOM 50 CG TYR A 5 18.274 4.610 -0.358 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.837 3.349 -0.176 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.095 5.696 -0.677 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.208 3.176 -0.286 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.474 5.521 -0.779 1.00 0.00 C ATOM 55 CZ TYR A 5 21.033 4.261 -0.572 1.00 0.00 C ATOM 56 OH TYR A 5 22.393 4.100 -0.584 1.00 0.00 O ATOM 0 H TYR A 5 14.472 4.674 0.419 1.00 0.00 H new ATOM 0 HA TYR A 5 16.795 4.145 1.976 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.250 3.938 -0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.442 5.677 -0.678 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.204 2.504 0.051 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.661 6.670 -0.844 1.00 0.00 H new ATOM 0 HE1 TYR A 5 20.638 2.195 -0.149 1.00 0.00 H new ATOM 0 HE2 TYR A 5 21.109 6.361 -1.018 1.00 0.00 H new ATOM 0 HH TYR A 5 22.822 4.954 -0.802 1.00 0.00 H new ATOM 66 N LYS A 6 17.847 6.191 2.898 1.00 0.00 N ATOM 67 CA LYS A 6 18.224 7.351 3.778 1.00 0.00 C ATOM 68 C LYS A 6 19.181 8.434 3.146 1.00 0.00 C ATOM 69 O LYS A 6 20.131 8.922 3.766 1.00 0.00 O ATOM 70 CB LYS A 6 18.712 6.801 5.158 1.00 0.00 C ATOM 71 CG LYS A 6 17.787 5.849 5.968 1.00 0.00 C ATOM 72 CD LYS A 6 16.324 6.324 6.102 1.00 0.00 C ATOM 73 CE LYS A 6 15.363 5.320 6.755 1.00 0.00 C ATOM 74 NZ LYS A 6 15.379 5.428 8.225 1.00 0.00 N ATOM 0 H LYS A 6 18.406 5.353 3.059 1.00 0.00 H new ATOM 0 HA LYS A 6 17.319 7.942 3.918 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.653 6.277 4.988 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.935 7.659 5.792 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.793 4.868 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.205 5.722 6.966 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.311 7.245 6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.947 6.569 5.109 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.351 5.493 6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.640 4.307 6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.718 4.735 8.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.339 5.238 8.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.091 6.387 8.506 1.00 0.00 H new ATOM 87 N LEU A 7 18.828 8.879 1.936 1.00 0.00 N ATOM 88 CA LEU A 7 19.462 10.005 1.192 1.00 0.00 C ATOM 89 C LEU A 7 18.477 11.197 0.865 1.00 0.00 C ATOM 90 O LEU A 7 18.925 12.305 0.567 1.00 0.00 O ATOM 91 CB LEU A 7 20.028 9.329 -0.091 1.00 0.00 C ATOM 92 CG LEU A 7 20.953 10.170 -1.001 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.302 10.459 -0.332 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.203 9.419 -2.316 1.00 0.00 C ATOM 0 H LEU A 7 18.061 8.455 1.414 1.00 0.00 H new ATOM 0 HA LEU A 7 20.231 10.494 1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.578 8.439 0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.184 8.992 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 7 20.453 11.120 -1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.922 11.052 -1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.138 11.012 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.806 9.519 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 7 21.855 10.013 -2.956 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.678 8.461 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.254 9.248 -2.824 1.00 0.00 H new ATOM 106 N CYS A 8 17.149 10.996 0.887 1.00 0.00 N ATOM 107 CA CYS A 8 16.164 11.948 0.313 1.00 0.00 C ATOM 108 C CYS A 8 15.857 13.285 1.063 1.00 0.00 C ATOM 109 O CYS A 8 15.346 14.204 0.420 1.00 0.00 O ATOM 110 CB CYS A 8 14.903 11.086 0.118 1.00 0.00 C ATOM 111 SG CYS A 8 15.273 9.758 -1.047 1.00 0.00 S ATOM 0 H CYS A 8 16.720 10.169 1.303 1.00 0.00 H new ATOM 0 HA CYS A 8 16.596 12.372 -0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.580 10.670 1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.083 11.698 -0.257 1.00 0.00 H new ATOM 116 N HIS A 9 16.129 13.417 2.373 1.00 0.00 N ATOM 117 CA HIS A 9 15.677 14.590 3.185 1.00 0.00 C ATOM 118 C HIS A 9 16.784 15.693 3.377 1.00 0.00 C ATOM 119 O HIS A 9 17.885 15.316 3.790 1.00 0.00 O ATOM 120 CB HIS A 9 15.100 14.060 4.533 1.00 0.00 C ATOM 121 CG HIS A 9 13.697 14.570 4.834 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.592 14.214 4.075 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.342 15.474 5.845 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.636 14.953 4.718 1.00 0.00 C ATOM 125 NE2 HIS A 9 11.988 15.737 5.780 1.00 0.00 N ATOM 0 H HIS A 9 16.661 12.729 2.906 1.00 0.00 H new ATOM 0 HA HIS A 9 14.893 15.112 2.637 1.00 0.00 H new ATOM 0 HB2 HIS A 9 15.085 12.970 4.510 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.766 14.352 5.345 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.024 15.900 6.566 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.608 14.916 4.387 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.412 16.346 6.362 1.00 0.00 H new