USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 1 VAL N :NH3+ -143:sc= 0 (180deg=-0.307) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.665 9.865 -6.657 1.00 0.00 N ATOM 2 CA VAL A 1 12.883 8.977 -5.743 1.00 0.00 C ATOM 3 C VAL A 1 11.624 9.688 -5.139 1.00 0.00 C ATOM 4 O VAL A 1 10.504 9.194 -5.300 1.00 0.00 O ATOM 5 CB VAL A 1 13.844 8.250 -4.723 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.126 7.510 -3.571 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.732 7.201 -5.419 1.00 0.00 C ATOM 0 H1 VAL A 1 14.033 9.306 -7.453 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.048 10.619 -7.020 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.459 10.288 -6.135 1.00 0.00 H new ATOM 0 HA VAL A 1 12.432 8.170 -6.320 1.00 0.00 H new ATOM 0 HB VAL A 1 14.428 9.072 -4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.866 7.042 -2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.536 8.221 -2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.469 6.744 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.378 6.724 -4.682 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.102 6.447 -5.891 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.345 7.689 -6.177 1.00 0.00 H new ATOM 18 N CYS A 2 11.806 10.765 -4.357 1.00 0.00 N ATOM 19 CA CYS A 2 10.768 11.290 -3.422 1.00 0.00 C ATOM 20 C CYS A 2 10.974 12.794 -3.001 1.00 0.00 C ATOM 21 O CYS A 2 11.708 13.556 -3.639 1.00 0.00 O ATOM 22 CB CYS A 2 10.783 10.322 -2.204 1.00 0.00 C ATOM 23 SG CYS A 2 12.273 10.479 -1.193 1.00 0.00 S ATOM 0 H CYS A 2 12.672 11.304 -4.347 1.00 0.00 H new ATOM 0 HA CYS A 2 9.796 11.312 -3.915 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.908 10.515 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.700 9.296 -2.562 1.00 0.00 H new ATOM 28 N CYS A 3 10.370 13.217 -1.877 1.00 0.00 N ATOM 29 CA CYS A 3 10.998 14.184 -0.939 1.00 0.00 C ATOM 30 C CYS A 3 11.630 13.472 0.316 1.00 0.00 C ATOM 31 O CYS A 3 10.984 12.646 0.971 1.00 0.00 O ATOM 32 CB CYS A 3 9.873 15.156 -0.532 1.00 0.00 C ATOM 33 SG CYS A 3 10.493 16.416 0.594 1.00 0.00 S ATOM 0 H CYS A 3 9.442 12.906 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 3 11.829 14.706 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.456 15.630 -1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.063 14.603 -0.056 1.00 0.00 H new ATOM 0 HG CYS A 3 9.526 17.222 0.918 1.00 0.00 H new ATOM 38 N GLY A 4 12.875 13.811 0.684 1.00 0.00 N ATOM 39 CA GLY A 4 13.459 13.461 2.020 1.00 0.00 C ATOM 40 C GLY A 4 14.275 12.161 2.138 1.00 0.00 C ATOM 41 O GLY A 4 13.930 11.301 2.949 1.00 0.00 O ATOM 0 H GLY A 4 13.513 14.331 0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.100 14.286 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.640 13.407 2.738 1.00 0.00 H new ATOM 45 N TYR A 5 15.342 11.997 1.339 1.00 0.00 N ATOM 46 CA TYR A 5 16.101 10.713 1.187 1.00 0.00 C ATOM 47 C TYR A 5 17.393 10.929 0.297 1.00 0.00 C ATOM 48 O TYR A 5 17.420 11.862 -0.519 1.00 0.00 O ATOM 49 CB TYR A 5 15.113 9.613 0.664 1.00 0.00 C ATOM 50 CG TYR A 5 15.599 8.262 0.121 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.934 8.102 -1.229 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.671 7.163 0.980 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.302 6.846 -1.713 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.051 5.914 0.494 1.00 0.00 C ATOM 55 CZ TYR A 5 16.331 5.752 -0.858 1.00 0.00 C ATOM 56 OH TYR A 5 16.644 4.517 -1.355 1.00 0.00 O ATOM 0 H TYR A 5 15.718 12.753 0.767 1.00 0.00 H new ATOM 0 HA TYR A 5 16.487 10.362 2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.429 9.392 1.484 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.523 10.074 -0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.908 8.951 -1.896 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.431 7.282 2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.565 6.725 -2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.128 5.073 1.167 1.00 0.00 H new ATOM 0 HH TYR A 5 16.623 3.858 -0.630 1.00 0.00 H new ATOM 66 N PRO A 6 18.485 10.111 0.383 1.00 0.00 N ATOM 67 CA PRO A 6 19.656 10.158 -0.552 1.00 0.00 C ATOM 68 C PRO A 6 19.462 10.465 -2.077 1.00 0.00 C ATOM 69 O PRO A 6 20.038 11.421 -2.595 1.00 0.00 O ATOM 70 CB PRO A 6 20.311 8.780 -0.277 1.00 0.00 C ATOM 71 CG PRO A 6 19.270 7.951 0.462 1.00 0.00 C ATOM 72 CD PRO A 6 18.632 9.006 1.351 1.00 0.00 C ATOM 0 HA PRO A 6 20.249 11.048 -0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.603 8.296 -1.209 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.215 8.892 0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.550 7.494 -0.217 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.721 7.144 1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.675 8.682 1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.265 9.275 2.196 1.00 0.00 H new ATOM 80 N LEU A 7 18.648 9.682 -2.788 1.00 0.00 N ATOM 81 CA LEU A 7 18.361 9.898 -4.240 1.00 0.00 C ATOM 82 C LEU A 7 17.254 10.968 -4.595 1.00 0.00 C ATOM 83 O LEU A 7 17.019 11.232 -5.777 1.00 0.00 O ATOM 84 CB LEU A 7 17.950 8.521 -4.826 1.00 0.00 C ATOM 85 CG LEU A 7 19.008 7.403 -5.026 1.00 0.00 C ATOM 86 CD1 LEU A 7 19.691 6.877 -3.754 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.318 6.218 -5.708 1.00 0.00 C ATOM 0 H LEU A 7 18.162 8.878 -2.391 1.00 0.00 H new ATOM 0 HA LEU A 7 19.270 10.315 -4.673 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.172 8.116 -4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.492 8.708 -5.797 1.00 0.00 H new ATOM 0 HG LEU A 7 19.802 7.860 -5.616 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.408 6.101 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.210 7.695 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.939 6.461 -3.083 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.040 5.416 -5.861 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.504 5.859 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.918 6.535 -6.671 1.00 0.00 H new ATOM 99 N CYS A 8 16.533 11.537 -3.617 1.00 0.00 N ATOM 100 CA CYS A 8 15.289 12.307 -3.851 1.00 0.00 C ATOM 101 C CYS A 8 15.452 13.753 -4.435 1.00 0.00 C ATOM 102 O CYS A 8 16.455 14.446 -4.243 1.00 0.00 O ATOM 103 CB CYS A 8 14.546 12.230 -2.507 1.00 0.00 C ATOM 104 SG CYS A 8 13.942 10.548 -2.301 1.00 0.00 S ATOM 0 H CYS A 8 16.794 11.479 -2.633 1.00 0.00 H new ATOM 0 HA CYS A 8 14.718 11.870 -4.670 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.212 12.499 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.717 12.937 -2.489 1.00 0.00 H new ATOM 109 N HIS A 9 14.430 14.181 -5.185 1.00 0.00 N ATOM 110 CA HIS A 9 14.370 15.521 -5.837 1.00 0.00 C ATOM 111 C HIS A 9 13.899 16.694 -4.891 1.00 0.00 C ATOM 112 O HIS A 9 13.364 16.415 -3.809 1.00 0.00 O ATOM 113 CB HIS A 9 13.500 15.360 -7.123 1.00 0.00 C ATOM 114 CG HIS A 9 12.049 14.893 -6.987 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.978 15.762 -6.879 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.611 13.560 -6.999 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.958 14.848 -6.812 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.237 13.510 -6.870 1.00 0.00 N ATOM 0 H HIS A 9 13.605 13.610 -5.367 1.00 0.00 H new ATOM 0 HA HIS A 9 15.378 15.841 -6.100 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.489 16.322 -7.634 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.011 14.656 -7.780 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.255 12.698 -7.095 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.936 15.184 -6.714 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.610 12.706 -6.830 1.00 0.00 H new