USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (7 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -173:sc= 0 (180deg=-0.0262) 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 HE2:sc= 0.00484 X(o=0.0048,f=-0.22) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.862 7.960 4.530 1.00 0.00 N ATOM 2 CA VAL A 1 8.586 8.301 3.266 1.00 0.00 C ATOM 3 C VAL A 1 9.371 9.661 3.343 1.00 0.00 C ATOM 4 O VAL A 1 9.052 10.545 4.148 1.00 0.00 O ATOM 5 CB VAL A 1 7.652 8.192 2.006 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.179 6.751 1.707 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.426 9.136 2.011 1.00 0.00 C ATOM 0 H1 VAL A 1 7.465 7.002 4.455 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.524 7.999 5.331 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.092 8.642 4.684 1.00 0.00 H new ATOM 0 HA VAL A 1 9.359 7.543 3.143 1.00 0.00 H new ATOM 0 HB VAL A 1 8.313 8.523 1.205 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.539 6.754 0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.045 6.114 1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.619 6.367 2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.846 8.984 1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.803 8.919 2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.764 10.171 2.058 1.00 0.00 H new ATOM 18 N CYS A 2 10.402 9.841 2.493 1.00 0.00 N ATOM 19 CA CYS A 2 11.112 11.144 2.336 1.00 0.00 C ATOM 20 C CYS A 2 11.354 11.492 0.822 1.00 0.00 C ATOM 21 O CYS A 2 10.377 11.778 0.120 1.00 0.00 O ATOM 22 CB CYS A 2 12.329 11.140 3.291 1.00 0.00 C ATOM 23 SG CYS A 2 12.780 12.834 3.695 1.00 0.00 S ATOM 0 H CYS A 2 10.770 9.099 1.897 1.00 0.00 H new ATOM 0 HA CYS A 2 10.507 11.995 2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.089 10.589 4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.171 10.630 2.822 1.00 0.00 H new ATOM 28 N CYS A 3 12.594 11.463 0.289 1.00 0.00 N ATOM 29 CA CYS A 3 12.849 11.611 -1.172 1.00 0.00 C ATOM 30 C CYS A 3 12.905 10.214 -1.871 1.00 0.00 C ATOM 31 O CYS A 3 13.782 9.384 -1.607 1.00 0.00 O ATOM 32 CB CYS A 3 14.137 12.429 -1.374 1.00 0.00 C ATOM 33 SG CYS A 3 14.376 12.728 -3.142 1.00 0.00 S ATOM 0 H CYS A 3 13.440 11.338 0.845 1.00 0.00 H new ATOM 0 HA CYS A 3 12.028 12.151 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.069 13.376 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.992 11.891 -0.964 1.00 0.00 H new ATOM 38 N GLY A 4 11.921 9.931 -2.736 1.00 0.00 N ATOM 39 CA GLY A 4 11.758 8.579 -3.337 1.00 0.00 C ATOM 40 C GLY A 4 11.099 7.535 -2.411 1.00 0.00 C ATOM 41 O GLY A 4 9.875 7.392 -2.409 1.00 0.00 O ATOM 0 H GLY A 4 11.223 10.610 -3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.159 8.669 -4.243 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.738 8.210 -3.638 1.00 0.00 H new ATOM 45 N TYR A 5 11.922 6.822 -1.632 1.00 0.00 N ATOM 46 CA TYR A 5 11.442 5.840 -0.616 1.00 0.00 C ATOM 47 C TYR A 5 11.644 6.418 0.825 1.00 0.00 C ATOM 48 O TYR A 5 10.820 7.223 1.257 1.00 0.00 O ATOM 49 CB TYR A 5 12.079 4.466 -0.982 1.00 0.00 C ATOM 50 CG TYR A 5 11.666 3.257 -0.119 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.402 2.671 -0.241 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.589 2.699 0.769 1.00 0.00 C ATOM 53 CE1 TYR A 5 10.070 1.546 0.516 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.264 1.572 1.514 1.00 0.00 C ATOM 55 CZ TYR A 5 11.004 0.999 1.392 1.00 0.00 C ATOM 56 OH TYR A 5 10.696 -0.112 2.129 1.00 0.00 O ATOM 0 H TYR A 5 12.938 6.899 -1.678 1.00 0.00 H new ATOM 0 HA TYR A 5 10.367 5.658 -0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.832 4.243 -2.020 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.163 4.568 -0.927 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.679 3.091 -0.924 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.565 3.148 0.878 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.091 1.101 0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.990 1.142 2.188 1.00 0.00 H new ATOM 0 HH TYR A 5 11.464 -0.358 2.686 1.00 0.00 H new ATOM 66 N LYS A 6 12.697 6.038 1.563 1.00 0.00 N ATOM 67 CA LYS A 6 12.877 6.409 3.002 1.00 0.00 C ATOM 68 C LYS A 6 13.904 7.549 3.292 1.00 0.00 C ATOM 69 O LYS A 6 13.668 8.356 4.195 1.00 0.00 O ATOM 70 CB LYS A 6 13.273 5.131 3.792 1.00 0.00 C ATOM 71 CG LYS A 6 12.106 4.181 4.128 1.00 0.00 C ATOM 72 CD LYS A 6 12.607 2.991 4.961 1.00 0.00 C ATOM 73 CE LYS A 6 11.461 2.145 5.521 1.00 0.00 C ATOM 74 NZ LYS A 6 12.012 1.167 6.480 1.00 0.00 N ATOM 0 H LYS A 6 13.455 5.465 1.193 1.00 0.00 H new ATOM 0 HA LYS A 6 11.920 6.820 3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 6 14.014 4.580 3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.755 5.432 4.722 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.336 4.721 4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.645 3.821 3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.249 2.364 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.218 3.360 5.785 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.727 2.783 6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.943 1.629 4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.240 0.587 6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.697 0.553 5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.488 1.671 7.255 1.00 0.00 H new ATOM 87 N LEU A 7 15.065 7.580 2.619 1.00 0.00 N ATOM 88 CA LEU A 7 16.171 8.521 2.944 1.00 0.00 C ATOM 89 C LEU A 7 15.890 9.981 2.461 1.00 0.00 C ATOM 90 O LEU A 7 15.471 10.220 1.323 1.00 0.00 O ATOM 91 CB LEU A 7 17.490 7.961 2.333 1.00 0.00 C ATOM 92 CG LEU A 7 18.314 6.983 3.205 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.603 5.650 3.481 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.661 6.691 2.530 1.00 0.00 C ATOM 0 H LEU A 7 15.272 6.960 1.836 1.00 0.00 H new ATOM 0 HA LEU A 7 16.261 8.589 4.028 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.242 7.455 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.129 8.806 2.077 1.00 0.00 H new ATOM 0 HG LEU A 7 18.451 7.480 4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.242 5.018 4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.666 5.839 4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.396 5.146 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.236 6.002 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.488 6.242 1.552 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.217 7.621 2.409 1.00 0.00 H new ATOM 106 N CYS A 8 16.164 10.972 3.324 1.00 0.00 N ATOM 107 CA CYS A 8 16.055 12.404 2.952 1.00 0.00 C ATOM 108 C CYS A 8 17.277 12.915 2.116 1.00 0.00 C ATOM 109 O CYS A 8 18.197 13.577 2.612 1.00 0.00 O ATOM 110 CB CYS A 8 15.844 13.187 4.262 1.00 0.00 C ATOM 111 SG CYS A 8 14.257 12.837 5.040 1.00 0.00 S ATOM 0 H CYS A 8 16.463 10.814 4.286 1.00 0.00 H new ATOM 0 HA CYS A 8 15.209 12.558 2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.646 12.943 4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.914 14.255 4.056 1.00 0.00 H new ATOM 116 N HIS A 9 17.255 12.638 0.807 1.00 0.00 N ATOM 117 CA HIS A 9 18.216 13.222 -0.171 1.00 0.00 C ATOM 118 C HIS A 9 17.919 14.755 -0.408 1.00 0.00 C ATOM 119 O HIS A 9 16.736 15.131 -0.392 1.00 0.00 O ATOM 120 CB HIS A 9 18.188 12.450 -1.529 1.00 0.00 C ATOM 121 CG HIS A 9 18.026 10.926 -1.548 1.00 0.00 C ATOM 122 ND1 HIS A 9 16.934 10.326 -2.155 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.772 9.978 -0.829 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.087 9.050 -1.688 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.193 8.730 -0.952 1.00 0.00 N ATOM 0 H HIS A 9 16.576 12.005 0.384 1.00 0.00 H new ATOM 0 HA HIS A 9 19.214 13.123 0.255 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.375 12.869 -2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.116 12.683 -2.052 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.223 10.721 -2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.667 10.193 -0.263 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.339 8.300 -1.899 1.00 0.00 H new HETATM 133 N HYP A 10 18.899 15.671 -0.660 1.00 0.00 N HETATM 134 CA HYP A 10 18.591 17.097 -0.981 1.00 0.00 C HETATM 135 C HYP A 10 18.002 17.310 -2.425 1.00 0.00 C HETATM 136 O HYP A 10 18.692 17.733 -3.356 1.00 0.00 O HETATM 137 CB HYP A 10 19.954 17.758 -0.684 1.00 0.00 C HETATM 138 CG HYP A 10 21.002 16.688 -0.982 1.00 0.00 C HETATM 139 CD HYP A 10 20.344 15.381 -0.545 1.00 0.00 C HETATM 140 OD1 HYP A 10 22.202 16.935 -0.262 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.620 15.113 0.475 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.639 14.549 -1.184 1.00 0.00 H new HETATM 0 HG HYP A 10 21.292 16.668 -2.033 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.857 16.236 -0.468 1.00 0.00 H new HETATM 0 HB3 HYP A 10 20.106 18.640 -1.306 1.00 0.00 H new HETATM 0 HB2 HYP A 10 20.013 18.086 0.354 1.00 0.00 H new HETATM 0 HA HYP A 10 17.780 17.540 -0.403 1.00 0.00 H new ATOM 148 N CYS A 11 16.715 16.971 -2.603 1.00 0.00 N ATOM 149 CA CYS A 11 16.063 16.850 -3.929 1.00 0.00 C ATOM 150 C CYS A 11 15.491 18.204 -4.425 1.00 0.00 C ATOM 151 O CYS A 11 14.499 18.761 -3.957 1.00 0.00 O ATOM 152 CB CYS A 11 14.983 15.757 -3.773 1.00 0.00 C ATOM 153 SG CYS A 11 15.751 14.149 -3.492 1.00 0.00 S ATOM 154 OXT CYS A 11 16.230 18.738 -5.437 1.00 0.00 O ATOM 0 H CYS A 11 16.086 16.770 -1.826 1.00 0.00 H new ATOM 0 HA CYS A 11 16.780 16.568 -4.700 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.325 16.003 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.363 15.719 -4.669 1.00 0.00 H new TER 160 CYS A 11