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+ -116:sc= 0 (180deg=-0.0125) 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= 0.354 K(o=0.35,f=-1.9!) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.488 7.826 5.135 1.00 0.00 N ATOM 2 CA VAL A 1 8.729 8.180 3.705 1.00 0.00 C ATOM 3 C VAL A 1 9.375 9.599 3.564 1.00 0.00 C ATOM 4 O VAL A 1 9.020 10.537 4.290 1.00 0.00 O ATOM 5 CB VAL A 1 7.463 7.991 2.798 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.014 6.518 2.680 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.234 8.854 3.170 1.00 0.00 C ATOM 0 H1 VAL A 1 9.071 7.004 5.392 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.741 8.633 5.740 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.483 7.593 5.271 1.00 0.00 H new ATOM 0 HA VAL A 1 9.456 7.462 3.326 1.00 0.00 H new ATOM 0 HB VAL A 1 7.824 8.349 1.834 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.134 6.456 2.040 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.820 5.925 2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.770 6.131 3.670 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.418 8.643 2.479 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.918 8.619 4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.498 9.910 3.108 1.00 0.00 H new ATOM 18 N CYS A 2 10.331 9.778 2.632 1.00 0.00 N ATOM 19 CA CYS A 2 11.017 11.088 2.416 1.00 0.00 C ATOM 20 C CYS A 2 11.196 11.386 0.887 1.00 0.00 C ATOM 21 O CYS A 2 10.197 11.693 0.229 1.00 0.00 O ATOM 22 CB CYS A 2 12.266 11.114 3.330 1.00 0.00 C ATOM 23 SG CYS A 2 12.796 12.800 3.659 1.00 0.00 S ATOM 0 H CYS A 2 10.653 9.036 2.010 1.00 0.00 H new ATOM 0 HA CYS A 2 10.423 11.949 2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.042 10.610 4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.077 10.561 2.857 1.00 0.00 H new ATOM 28 N CYS A 3 12.402 11.281 0.302 1.00 0.00 N ATOM 29 CA CYS A 3 12.627 11.447 -1.160 1.00 0.00 C ATOM 30 C CYS A 3 12.757 10.057 -1.872 1.00 0.00 C ATOM 31 O CYS A 3 13.647 9.250 -1.571 1.00 0.00 O ATOM 32 CB CYS A 3 13.867 12.347 -1.312 1.00 0.00 C ATOM 33 SG CYS A 3 14.253 12.602 -3.056 1.00 0.00 S ATOM 0 H CYS A 3 13.255 11.078 0.823 1.00 0.00 H new ATOM 0 HA CYS A 3 11.780 11.923 -1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.688 13.308 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.719 11.891 -0.808 1.00 0.00 H new ATOM 38 N GLY A 4 11.823 9.757 -2.790 1.00 0.00 N ATOM 39 CA GLY A 4 11.734 8.421 -3.455 1.00 0.00 C ATOM 40 C GLY A 4 11.009 7.323 -2.642 1.00 0.00 C ATOM 41 O GLY A 4 9.816 7.074 -2.822 1.00 0.00 O ATOM 0 H GLY A 4 11.110 10.418 -3.098 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.220 8.542 -4.409 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.744 8.077 -3.678 1.00 0.00 H new ATOM 45 N TYR A 5 11.754 6.690 -1.736 1.00 0.00 N ATOM 46 CA TYR A 5 11.204 5.767 -0.709 1.00 0.00 C ATOM 47 C TYR A 5 11.436 6.385 0.712 1.00 0.00 C ATOM 48 O TYR A 5 10.589 7.146 1.186 1.00 0.00 O ATOM 49 CB TYR A 5 11.776 4.353 -1.033 1.00 0.00 C ATOM 50 CG TYR A 5 11.399 3.214 -0.071 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.089 2.730 -0.008 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.388 2.601 0.704 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.781 1.644 0.809 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.082 1.502 1.506 1.00 0.00 C ATOM 55 CZ TYR A 5 10.778 1.024 1.554 1.00 0.00 C ATOM 56 OH TYR A 5 10.480 -0.080 2.306 1.00 0.00 O ATOM 0 H TYR A 5 12.767 6.796 -1.683 1.00 0.00 H new ATOM 0 HA TYR A 5 10.122 5.634 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.447 4.075 -2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 5 12.863 4.425 -1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.313 3.199 -0.595 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.398 2.982 0.681 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.765 1.283 0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.856 1.024 2.088 1.00 0.00 H new ATOM 0 HH TYR A 5 11.288 -0.392 2.764 1.00 0.00 H new ATOM 66 N LYS A 6 12.564 6.097 1.380 1.00 0.00 N ATOM 67 CA LYS A 6 12.803 6.487 2.804 1.00 0.00 C ATOM 68 C LYS A 6 13.849 7.620 3.051 1.00 0.00 C ATOM 69 O LYS A 6 13.684 8.375 4.013 1.00 0.00 O ATOM 70 CB LYS A 6 13.218 5.216 3.587 1.00 0.00 C ATOM 71 CG LYS A 6 12.064 4.266 3.970 1.00 0.00 C ATOM 72 CD LYS A 6 12.623 3.048 4.719 1.00 0.00 C ATOM 73 CE LYS A 6 11.525 2.135 5.269 1.00 0.00 C ATOM 74 NZ LYS A 6 12.165 1.084 6.077 1.00 0.00 N ATOM 0 H LYS A 6 13.343 5.589 0.961 1.00 0.00 H new ATOM 0 HA LYS A 6 11.864 6.916 3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.939 4.660 2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.731 5.523 4.499 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.342 4.790 4.596 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.534 3.942 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.262 2.476 4.047 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.251 3.390 5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.823 2.707 5.876 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.954 1.693 4.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.436 0.450 6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.819 0.538 5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.692 1.521 6.860 1.00 0.00 H new ATOM 87 N LEU A 7 14.944 7.711 2.280 1.00 0.00 N ATOM 88 CA LEU A 7 16.068 8.640 2.586 1.00 0.00 C ATOM 89 C LEU A 7 15.761 10.145 2.288 1.00 0.00 C ATOM 90 O LEU A 7 15.204 10.500 1.245 1.00 0.00 O ATOM 91 CB LEU A 7 17.327 8.176 1.805 1.00 0.00 C ATOM 92 CG LEU A 7 18.282 7.189 2.515 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.696 5.778 2.644 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.593 7.124 1.721 1.00 0.00 C ATOM 0 H LEU A 7 15.085 7.156 1.436 1.00 0.00 H new ATOM 0 HA LEU A 7 16.235 8.593 3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.995 7.714 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.900 9.062 1.533 1.00 0.00 H new ATOM 0 HG LEU A 7 18.447 7.557 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.413 5.131 3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.773 5.819 3.222 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.486 5.379 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.279 6.431 2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.388 6.779 0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.044 8.115 1.682 1.00 0.00 H new ATOM 106 N CYS A 8 16.184 11.036 3.194 1.00 0.00 N ATOM 107 CA CYS A 8 16.095 12.503 2.995 1.00 0.00 C ATOM 108 C CYS A 8 17.337 13.128 2.264 1.00 0.00 C ATOM 109 O CYS A 8 18.112 13.914 2.826 1.00 0.00 O ATOM 110 CB CYS A 8 15.862 13.086 4.404 1.00 0.00 C ATOM 111 SG CYS A 8 14.220 12.750 5.068 1.00 0.00 S ATOM 0 H CYS A 8 16.598 10.769 4.087 1.00 0.00 H new ATOM 0 HA CYS A 8 15.279 12.752 2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.609 12.677 5.084 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.017 14.164 4.371 1.00 0.00 H new ATOM 116 N HIS A 9 17.467 12.858 0.957 1.00 0.00 N ATOM 117 CA HIS A 9 18.490 13.508 0.078 1.00 0.00 C ATOM 118 C HIS A 9 18.209 15.049 -0.138 1.00 0.00 C ATOM 119 O HIS A 9 17.057 15.476 0.028 1.00 0.00 O ATOM 120 CB HIS A 9 18.584 12.803 -1.320 1.00 0.00 C ATOM 121 CG HIS A 9 18.271 11.318 -1.468 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.074 10.894 -2.007 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.022 10.233 -0.994 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.195 9.554 -1.788 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.342 9.050 -1.234 1.00 0.00 N ATOM 0 H HIS A 9 16.875 12.187 0.467 1.00 0.00 H new ATOM 0 HA HIS A 9 19.440 13.400 0.601 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.917 13.340 -1.995 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.599 12.955 -1.688 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.320 11.426 -2.442 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.986 10.308 -0.514 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.386 8.889 -2.052 1.00 0.00 H new HETATM 133 N HYP A 10 19.161 15.917 -0.579 1.00 0.00 N HETATM 134 CA HYP A 10 18.821 17.279 -1.095 1.00 0.00 C HETATM 135 C HYP A 10 18.116 17.262 -2.511 1.00 0.00 C HETATM 136 O HYP A 10 18.734 17.539 -3.545 1.00 0.00 O HETATM 137 CB HYP A 10 20.225 17.922 -1.052 1.00 0.00 C HETATM 138 CG HYP A 10 21.151 16.775 -1.438 1.00 0.00 C HETATM 139 CD HYP A 10 20.607 15.601 -0.632 1.00 0.00 C HETATM 140 OD1 HYP A 10 22.514 17.047 -1.153 1.00 0.00 O HETATM 0 HD23 HYP A 10 21.051 15.546 0.362 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.800 14.645 -1.120 1.00 0.00 H new HETATM 0 HG HYP A 10 21.155 16.585 -2.511 1.00 0.00 H new HETATM 0 HD1 HYP A 10 23.063 16.280 -1.418 1.00 0.00 H new HETATM 0 HB3 HYP A 10 20.306 18.756 -1.749 1.00 0.00 H new HETATM 0 HB2 HYP A 10 20.459 18.311 -0.061 1.00 0.00 H new HETATM 0 HA HYP A 10 18.070 17.828 -0.527 1.00 0.00 H new ATOM 148 N CYS A 11 16.819 16.908 -2.552 1.00 0.00 N ATOM 149 CA CYS A 11 16.095 16.628 -3.821 1.00 0.00 C ATOM 150 C CYS A 11 15.519 17.883 -4.536 1.00 0.00 C ATOM 151 O CYS A 11 14.995 18.849 -3.977 1.00 0.00 O ATOM 152 CB CYS A 11 14.992 15.596 -3.506 1.00 0.00 C ATOM 153 SG CYS A 11 15.709 13.964 -3.240 1.00 0.00 S ATOM 154 OXT CYS A 11 15.641 17.787 -5.891 1.00 0.00 O ATOM 0 H CYS A 11 16.241 16.806 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 11 16.815 16.235 -4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.439 15.905 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.278 15.556 -4.329 1.00 0.00 H new TER 160 CYS A 11