USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 hydrogens (9 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 Set 1.1: A 1 VAL N :NH3+ 160:sc= 0.17 (180deg=0) USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0.163 K(o=0.33,f=-0.43) 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 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.734 11.753 5.061 1.00 0.00 N ATOM 2 CA VAL A 1 12.978 10.785 3.957 1.00 0.00 C ATOM 3 C VAL A 1 11.669 10.486 3.153 1.00 0.00 C ATOM 4 O VAL A 1 10.887 9.584 3.476 1.00 0.00 O ATOM 5 CB VAL A 1 13.771 9.543 4.484 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.082 8.696 5.582 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.212 8.590 3.359 1.00 0.00 C ATOM 0 H1 VAL A 1 13.496 11.677 5.764 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.713 12.719 4.677 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.822 11.540 5.514 1.00 0.00 H new ATOM 0 HA VAL A 1 13.633 11.229 3.207 1.00 0.00 H new ATOM 0 HB VAL A 1 14.631 10.025 4.948 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.731 7.866 5.862 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.891 9.319 6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.138 8.306 5.202 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.757 7.749 3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.334 8.221 2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.858 9.124 2.662 1.00 0.00 H new ATOM 18 N CYS A 2 11.445 11.214 2.049 1.00 0.00 N ATOM 19 CA CYS A 2 10.264 11.001 1.161 1.00 0.00 C ATOM 20 C CYS A 2 10.357 9.825 0.117 1.00 0.00 C ATOM 21 O CYS A 2 9.849 9.936 -1.002 1.00 0.00 O ATOM 22 CB CYS A 2 9.999 12.370 0.502 1.00 0.00 C ATOM 23 SG CYS A 2 11.253 12.741 -0.741 1.00 0.00 S ATOM 0 H CYS A 2 12.064 11.963 1.738 1.00 0.00 H new ATOM 0 HA CYS A 2 9.430 10.652 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.012 12.370 0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.995 13.150 1.264 1.00 0.00 H new ATOM 28 N CYS A 3 10.966 8.681 0.480 1.00 0.00 N ATOM 29 CA CYS A 3 11.121 7.498 -0.418 1.00 0.00 C ATOM 30 C CYS A 3 11.252 6.110 0.303 1.00 0.00 C ATOM 31 O CYS A 3 10.714 5.117 -0.192 1.00 0.00 O ATOM 32 CB CYS A 3 12.291 7.742 -1.394 1.00 0.00 C ATOM 33 SG CYS A 3 13.873 7.754 -0.532 1.00 0.00 S ATOM 0 H CYS A 3 11.370 8.540 1.406 1.00 0.00 H new ATOM 0 HA CYS A 3 10.181 7.414 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.297 6.965 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.147 8.693 -1.907 1.00 0.00 H new ATOM 38 N GLY A 4 11.997 6.023 1.419 1.00 0.00 N ATOM 39 CA GLY A 4 12.405 4.721 2.032 1.00 0.00 C ATOM 40 C GLY A 4 13.927 4.562 2.221 1.00 0.00 C ATOM 41 O GLY A 4 14.395 4.370 3.342 1.00 0.00 O ATOM 0 H GLY A 4 12.337 6.839 1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.917 4.620 3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.041 3.907 1.405 1.00 0.00 H new ATOM 45 N TYR A 5 14.697 4.669 1.126 1.00 0.00 N ATOM 46 CA TYR A 5 16.189 4.752 1.157 1.00 0.00 C ATOM 47 C TYR A 5 16.715 6.051 1.852 1.00 0.00 C ATOM 48 O TYR A 5 16.214 7.147 1.584 1.00 0.00 O ATOM 49 CB TYR A 5 16.675 4.645 -0.317 1.00 0.00 C ATOM 50 CG TYR A 5 18.194 4.589 -0.512 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.875 3.382 -0.348 1.00 0.00 C ATOM 52 CD2 TYR A 5 18.913 5.751 -0.805 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.261 3.338 -0.451 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.300 5.708 -0.904 1.00 0.00 C ATOM 55 CZ TYR A 5 20.974 4.504 -0.723 1.00 0.00 C ATOM 56 OH TYR A 5 22.337 4.469 -0.807 1.00 0.00 O ATOM 0 H TYR A 5 14.311 4.702 0.182 1.00 0.00 H new ATOM 0 HA TYR A 5 16.592 3.939 1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.237 3.751 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.287 5.499 -0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.323 2.477 -0.140 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.391 6.684 -0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 5 20.784 2.402 -0.320 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.854 6.609 -1.121 1.00 0.00 H new ATOM 0 HH TYR A 5 22.676 5.367 -1.004 1.00 0.00 H new ATOM 66 N LYS A 6 17.726 5.937 2.730 1.00 0.00 N ATOM 67 CA LYS A 6 18.063 7.024 3.702 1.00 0.00 C ATOM 68 C LYS A 6 18.986 8.160 3.119 1.00 0.00 C ATOM 69 O LYS A 6 20.124 8.392 3.540 1.00 0.00 O ATOM 70 CB LYS A 6 18.598 6.354 4.999 1.00 0.00 C ATOM 71 CG LYS A 6 17.705 5.313 5.717 1.00 0.00 C ATOM 72 CD LYS A 6 16.390 5.847 6.326 1.00 0.00 C ATOM 73 CE LYS A 6 15.414 4.730 6.733 1.00 0.00 C ATOM 74 NZ LYS A 6 15.964 3.891 7.817 1.00 0.00 N ATOM 0 H LYS A 6 18.327 5.116 2.797 1.00 0.00 H new ATOM 0 HA LYS A 6 17.158 7.584 3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.543 5.868 4.755 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.822 7.147 5.713 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.458 4.525 5.006 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.289 4.852 6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.622 6.454 7.201 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.902 6.502 5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.471 5.171 7.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.193 4.106 5.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 15.278 3.149 8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.851 3.450 7.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.151 4.482 8.652 1.00 0.00 H new ATOM 87 N LEU A 7 18.422 8.905 2.163 1.00 0.00 N ATOM 88 CA LEU A 7 19.104 10.005 1.411 1.00 0.00 C ATOM 89 C LEU A 7 18.130 11.112 0.845 1.00 0.00 C ATOM 90 O LEU A 7 18.558 12.252 0.649 1.00 0.00 O ATOM 91 CB LEU A 7 19.967 9.341 0.293 1.00 0.00 C ATOM 92 CG LEU A 7 20.959 10.246 -0.477 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.079 10.788 0.422 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.590 9.467 -1.640 1.00 0.00 C ATOM 0 H LEU A 7 17.454 8.770 1.871 1.00 0.00 H new ATOM 0 HA LEU A 7 19.734 10.562 2.105 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.535 8.528 0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.289 8.891 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 7 20.385 11.094 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.747 11.416 -0.167 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.644 11.378 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.642 9.955 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.286 10.113 -2.175 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.125 8.601 -1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.807 9.133 -2.322 1.00 0.00 H new ATOM 106 N CYS A 8 16.847 10.796 0.575 1.00 0.00 N ATOM 107 CA CYS A 8 15.872 11.655 -0.155 1.00 0.00 C ATOM 108 C CYS A 8 15.493 13.101 0.329 1.00 0.00 C ATOM 109 O CYS A 8 14.812 13.818 -0.411 1.00 0.00 O ATOM 110 CB CYS A 8 14.627 10.744 -0.196 1.00 0.00 C ATOM 111 SG CYS A 8 14.971 9.278 -1.192 1.00 0.00 S ATOM 0 H CYS A 8 16.440 9.907 0.866 1.00 0.00 H new ATOM 0 HA CYS A 8 16.349 11.953 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.348 10.450 0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.781 11.289 -0.615 1.00 0.00 H new ATOM 116 N HIS A 9 15.935 13.550 1.509 1.00 0.00 N ATOM 117 CA HIS A 9 15.722 14.955 1.972 1.00 0.00 C ATOM 118 C HIS A 9 16.967 15.893 1.726 1.00 0.00 C ATOM 119 O HIS A 9 18.099 15.429 1.912 1.00 0.00 O ATOM 120 CB HIS A 9 15.231 14.930 3.450 1.00 0.00 C ATOM 121 CG HIS A 9 13.723 15.118 3.620 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.764 14.329 2.997 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.113 16.149 4.351 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.632 14.976 3.413 1.00 0.00 C ATOM 125 NE2 HIS A 9 11.736 16.050 4.252 1.00 0.00 N ATOM 0 H HIS A 9 16.446 12.970 2.174 1.00 0.00 H new ATOM 0 HA HIS A 9 14.943 15.412 1.361 1.00 0.00 H new ATOM 0 HB2 HIS A 9 15.519 13.980 3.899 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.747 15.714 4.004 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.641 16.908 4.909 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.661 14.640 3.080 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.006 16.617 4.683 1.00 0.00 H new HETATM 133 N HYP A 10 16.838 17.198 1.325 1.00 0.00 N HETATM 134 CA HYP A 10 15.538 17.889 1.079 1.00 0.00 C HETATM 135 C HYP A 10 14.832 17.483 -0.265 1.00 0.00 C HETATM 136 O HYP A 10 15.461 17.333 -1.318 1.00 0.00 O HETATM 137 CB HYP A 10 15.965 19.366 1.147 1.00 0.00 C HETATM 138 CG HYP A 10 17.406 19.399 0.648 1.00 0.00 C HETATM 139 CD HYP A 10 18.005 18.095 1.177 1.00 0.00 C HETATM 140 OD1 HYP A 10 18.071 20.537 1.177 1.00 0.00 O HETATM 0 HD23 HYP A 10 18.514 18.247 2.129 1.00 0.00 H new HETATM 0 HD22 HYP A 10 18.739 17.683 0.485 1.00 0.00 H new HETATM 0 HG HYP A 10 17.494 19.475 -0.436 1.00 0.00 H new HETATM 0 HD1 HYP A 10 18.997 20.554 0.856 1.00 0.00 H new HETATM 0 HB3 HYP A 10 15.321 19.989 0.527 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.894 19.748 2.165 1.00 0.00 H new HETATM 0 HA HYP A 10 14.762 17.624 1.797 1.00 0.00 H new ATOM 148 N CYS A 11 13.529 17.215 -0.192 1.00 0.00 N ATOM 149 CA CYS A 11 12.775 16.504 -1.247 1.00 0.00 C ATOM 150 C CYS A 11 12.234 17.463 -2.346 1.00 0.00 C ATOM 151 O CYS A 11 11.140 18.026 -2.288 1.00 0.00 O ATOM 152 CB CYS A 11 11.679 15.753 -0.464 1.00 0.00 C ATOM 153 SG CYS A 11 10.874 14.540 -1.515 1.00 0.00 S ATOM 0 H CYS A 11 12.953 17.484 0.606 1.00 0.00 H new ATOM 0 HA CYS A 11 13.392 15.817 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.117 15.258 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.942 16.462 -0.087 1.00 0.00 H new HETATM 158 N NH2 A 12 13.098 17.629 -3.397 1.00 0.00 N TER 161 NH2 A 12