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+ -114:sc= 0 (180deg=-0.0383) 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= 0.544 K(o=0.54,f=-2.4!) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.957 7.681 3.733 1.00 0.00 N ATOM 2 CA VAL A 1 8.797 8.118 2.575 1.00 0.00 C ATOM 3 C VAL A 1 9.294 9.596 2.745 1.00 0.00 C ATOM 4 O VAL A 1 8.501 10.507 2.993 1.00 0.00 O ATOM 5 CB VAL A 1 8.122 7.828 1.189 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.936 6.319 0.909 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.770 8.537 0.941 1.00 0.00 C ATOM 0 H1 VAL A 1 8.449 6.927 4.253 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.793 8.489 4.367 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.045 7.323 3.385 1.00 0.00 H new ATOM 0 HA VAL A 1 9.694 7.499 2.576 1.00 0.00 H new ATOM 0 HB VAL A 1 8.845 8.255 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.464 6.185 -0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.908 5.826 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.304 5.881 1.682 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.393 8.267 -0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.052 8.228 1.701 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.911 9.617 0.992 1.00 0.00 H new ATOM 18 N CYS A 2 10.611 9.834 2.629 1.00 0.00 N ATOM 19 CA CYS A 2 11.235 11.175 2.821 1.00 0.00 C ATOM 20 C CYS A 2 11.460 11.921 1.460 1.00 0.00 C ATOM 21 O CYS A 2 10.714 12.857 1.151 1.00 0.00 O ATOM 22 CB CYS A 2 12.480 10.937 3.703 1.00 0.00 C ATOM 23 SG CYS A 2 13.137 12.486 4.348 1.00 0.00 S ATOM 0 H CYS A 2 11.285 9.104 2.398 1.00 0.00 H new ATOM 0 HA CYS A 2 10.586 11.880 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.220 10.278 4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.248 10.429 3.120 1.00 0.00 H new ATOM 28 N CYS A 3 12.425 11.496 0.630 1.00 0.00 N ATOM 29 CA CYS A 3 12.409 11.731 -0.837 1.00 0.00 C ATOM 30 C CYS A 3 12.545 10.359 -1.583 1.00 0.00 C ATOM 31 O CYS A 3 13.515 9.615 -1.401 1.00 0.00 O ATOM 32 CB CYS A 3 13.528 12.724 -1.203 1.00 0.00 C ATOM 33 SG CYS A 3 13.703 12.790 -3.002 1.00 0.00 S ATOM 0 H CYS A 3 13.243 10.978 0.950 1.00 0.00 H new ATOM 0 HA CYS A 3 11.465 12.176 -1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.294 13.714 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.468 12.415 -0.746 1.00 0.00 H new ATOM 38 N GLY A 4 11.553 10.020 -2.423 1.00 0.00 N ATOM 39 CA GLY A 4 11.541 8.738 -3.186 1.00 0.00 C ATOM 40 C GLY A 4 11.037 7.532 -2.376 1.00 0.00 C ATOM 41 O GLY A 4 9.830 7.282 -2.312 1.00 0.00 O ATOM 0 H GLY A 4 10.741 10.612 -2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.912 8.858 -4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.550 8.528 -3.540 1.00 0.00 H new ATOM 45 N TYR A 5 11.957 6.825 -1.713 1.00 0.00 N ATOM 46 CA TYR A 5 11.602 5.940 -0.567 1.00 0.00 C ATOM 47 C TYR A 5 11.928 6.658 0.795 1.00 0.00 C ATOM 48 O TYR A 5 11.751 7.872 0.925 1.00 0.00 O ATOM 49 CB TYR A 5 12.226 4.539 -0.862 1.00 0.00 C ATOM 50 CG TYR A 5 11.743 3.404 0.058 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.401 3.009 0.034 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.617 2.800 0.972 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.941 2.029 0.906 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.150 1.826 1.851 1.00 0.00 C ATOM 55 CZ TYR A 5 10.816 1.436 1.806 1.00 0.00 C ATOM 56 OH TYR A 5 10.356 0.432 2.604 1.00 0.00 O ATOM 0 H TYR A 5 12.952 6.839 -1.938 1.00 0.00 H new ATOM 0 HA TYR A 5 10.536 5.747 -0.451 1.00 0.00 H new ATOM 0 HB2 TYR A 5 12.003 4.269 -1.894 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.310 4.616 -0.780 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.719 3.468 -0.666 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.657 3.091 0.995 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.904 1.729 0.883 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.822 1.375 2.566 1.00 0.00 H new ATOM 0 HH TYR A 5 11.082 0.114 3.181 1.00 0.00 H new ATOM 66 N LYS A 6 12.369 5.944 1.837 1.00 0.00 N ATOM 67 CA LYS A 6 12.673 6.525 3.185 1.00 0.00 C ATOM 68 C LYS A 6 14.125 7.124 3.307 1.00 0.00 C ATOM 69 O LYS A 6 14.874 6.834 4.244 1.00 0.00 O ATOM 70 CB LYS A 6 12.384 5.394 4.212 1.00 0.00 C ATOM 71 CG LYS A 6 10.935 4.845 4.265 1.00 0.00 C ATOM 72 CD LYS A 6 10.823 3.682 5.258 1.00 0.00 C ATOM 73 CE LYS A 6 9.455 2.992 5.182 1.00 0.00 C ATOM 74 NZ LYS A 6 9.372 1.986 6.258 1.00 0.00 N ATOM 0 H LYS A 6 12.532 4.938 1.786 1.00 0.00 H new ATOM 0 HA LYS A 6 12.043 7.394 3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.054 4.562 3.997 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.643 5.763 5.204 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.251 5.642 4.555 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.633 4.511 3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.608 2.954 5.054 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.987 4.052 6.270 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.656 3.725 5.288 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.325 2.517 4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.448 1.510 6.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.129 1.283 6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.480 2.454 7.180 1.00 0.00 H new ATOM 87 N LEU A 7 14.512 7.947 2.326 1.00 0.00 N ATOM 88 CA LEU A 7 15.894 8.466 2.156 1.00 0.00 C ATOM 89 C LEU A 7 15.839 10.026 2.212 1.00 0.00 C ATOM 90 O LEU A 7 15.345 10.674 1.283 1.00 0.00 O ATOM 91 CB LEU A 7 16.478 7.973 0.798 1.00 0.00 C ATOM 92 CG LEU A 7 17.054 6.536 0.692 1.00 0.00 C ATOM 93 CD1 LEU A 7 15.992 5.429 0.737 1.00 0.00 C ATOM 94 CD2 LEU A 7 17.836 6.385 -0.625 1.00 0.00 C ATOM 0 H LEU A 7 13.869 8.283 1.609 1.00 0.00 H new ATOM 0 HA LEU A 7 16.544 8.099 2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.690 8.065 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.271 8.665 0.513 1.00 0.00 H new ATOM 0 HG LEU A 7 17.694 6.413 1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.477 4.456 0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.446 5.486 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.297 5.557 -0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.239 5.375 -0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.169 6.569 -1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.655 7.104 -0.646 1.00 0.00 H new ATOM 106 N CYS A 8 16.329 10.647 3.297 1.00 0.00 N ATOM 107 CA CYS A 8 16.367 12.129 3.416 1.00 0.00 C ATOM 108 C CYS A 8 17.613 12.767 2.706 1.00 0.00 C ATOM 109 O CYS A 8 18.636 13.097 3.316 1.00 0.00 O ATOM 110 CB CYS A 8 16.261 12.473 4.915 1.00 0.00 C ATOM 111 SG CYS A 8 14.639 12.097 5.623 1.00 0.00 S ATOM 0 H CYS A 8 16.705 10.155 4.107 1.00 0.00 H new ATOM 0 HA CYS A 8 15.524 12.571 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.025 11.921 5.462 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.473 13.533 5.053 1.00 0.00 H new ATOM 116 N HIS A 9 17.494 12.958 1.390 1.00 0.00 N ATOM 117 CA HIS A 9 18.503 13.638 0.525 1.00 0.00 C ATOM 118 C HIS A 9 17.893 14.914 -0.178 1.00 0.00 C ATOM 119 O HIS A 9 16.672 14.969 -0.386 1.00 0.00 O ATOM 120 CB HIS A 9 19.147 12.600 -0.449 1.00 0.00 C ATOM 121 CG HIS A 9 18.250 11.649 -1.259 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.045 12.006 -1.843 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.476 10.272 -1.412 1.00 0.00 C ATOM 124 CE1 HIS A 9 16.615 10.768 -2.251 1.00 0.00 C ATOM 125 NE2 HIS A 9 17.428 9.687 -2.093 1.00 0.00 N ATOM 0 H HIS A 9 16.677 12.641 0.868 1.00 0.00 H new ATOM 0 HA HIS A 9 19.316 14.028 1.137 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.756 13.157 -1.161 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.828 11.983 0.138 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.606 12.921 -1.941 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.346 9.745 -1.049 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.637 10.652 -2.695 1.00 0.00 H new HETATM 133 N HYP A 10 18.655 15.991 -0.541 1.00 0.00 N HETATM 134 CA HYP A 10 18.061 17.236 -1.111 1.00 0.00 C HETATM 135 C HYP A 10 17.600 17.117 -2.606 1.00 0.00 C HETATM 136 O HYP A 10 18.365 17.346 -3.550 1.00 0.00 O HETATM 137 CB HYP A 10 19.163 18.270 -0.810 1.00 0.00 C HETATM 138 CG HYP A 10 20.466 17.482 -0.819 1.00 0.00 C HETATM 139 CD HYP A 10 20.090 16.132 -0.210 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.462 18.142 -0.048 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.257 16.117 0.867 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.681 15.321 -0.635 1.00 0.00 H new HETATM 0 HG HYP A 10 20.890 17.378 -1.818 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.290 17.618 -0.066 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.176 19.061 -1.560 1.00 0.00 H new HETATM 0 HB2 HYP A 10 19.000 18.749 0.155 1.00 0.00 H new HETATM 0 HA HYP A 10 17.103 17.515 -0.672 1.00 0.00 H new ATOM 148 N CYS A 11 16.323 16.758 -2.801 1.00 0.00 N ATOM 149 CA CYS A 11 15.693 16.635 -4.139 1.00 0.00 C ATOM 150 C CYS A 11 15.162 17.990 -4.689 1.00 0.00 C ATOM 151 O CYS A 11 15.583 18.510 -5.719 1.00 0.00 O ATOM 152 CB CYS A 11 14.571 15.592 -3.995 1.00 0.00 C ATOM 153 SG CYS A 11 15.219 13.978 -3.537 1.00 0.00 S ATOM 154 OXT CYS A 11 14.198 18.556 -3.896 1.00 0.00 O ATOM 0 H CYS A 11 15.687 16.542 -2.034 1.00 0.00 H new ATOM 0 HA CYS A 11 16.433 16.319 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.858 15.926 -3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.026 15.512 -4.935 1.00 0.00 H new TER 160 CYS A 11