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=-0.0439) 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= 0.713 K(o=0.71,f=-2.3!) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.847 8.174 3.614 1.00 0.00 N ATOM 2 CA VAL A 1 8.856 8.372 2.532 1.00 0.00 C ATOM 3 C VAL A 1 9.405 9.839 2.532 1.00 0.00 C ATOM 4 O VAL A 1 8.642 10.811 2.529 1.00 0.00 O ATOM 5 CB VAL A 1 8.347 7.881 1.133 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.077 6.358 1.076 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.109 8.616 0.575 1.00 0.00 C ATOM 0 H1 VAL A 1 8.205 7.478 4.299 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.674 9.079 4.097 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.958 7.827 3.200 1.00 0.00 H new ATOM 0 HA VAL A 1 9.708 7.729 2.752 1.00 0.00 H new ATOM 0 HB VAL A 1 9.192 8.134 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.728 6.087 0.080 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.997 5.817 1.297 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.316 6.096 1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.844 8.197 -0.395 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.273 8.495 1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.335 9.676 0.462 1.00 0.00 H new ATOM 18 N CYS A 2 10.736 10.010 2.566 1.00 0.00 N ATOM 19 CA CYS A 2 11.394 11.344 2.681 1.00 0.00 C ATOM 20 C CYS A 2 11.713 11.985 1.285 1.00 0.00 C ATOM 21 O CYS A 2 11.068 12.970 0.910 1.00 0.00 O ATOM 22 CB CYS A 2 12.581 11.136 3.646 1.00 0.00 C ATOM 23 SG CYS A 2 13.251 12.701 4.239 1.00 0.00 S ATOM 0 H CYS A 2 11.396 9.234 2.515 1.00 0.00 H new ATOM 0 HA CYS A 2 10.740 12.108 3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.257 10.535 4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.366 10.574 3.140 1.00 0.00 H new ATOM 28 N CYS A 3 12.637 11.416 0.495 1.00 0.00 N ATOM 29 CA CYS A 3 12.716 11.647 -0.971 1.00 0.00 C ATOM 30 C CYS A 3 12.705 10.277 -1.726 1.00 0.00 C ATOM 31 O CYS A 3 13.675 9.509 -1.698 1.00 0.00 O ATOM 32 CB CYS A 3 13.960 12.501 -1.271 1.00 0.00 C ATOM 33 SG CYS A 3 14.284 12.498 -3.049 1.00 0.00 S ATOM 0 H CYS A 3 13.354 10.782 0.847 1.00 0.00 H new ATOM 0 HA CYS A 3 11.847 12.200 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.806 13.522 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.822 12.107 -0.733 1.00 0.00 H new ATOM 38 N GLY A 4 11.598 9.978 -2.422 1.00 0.00 N ATOM 39 CA GLY A 4 11.420 8.692 -3.152 1.00 0.00 C ATOM 40 C GLY A 4 10.932 7.538 -2.262 1.00 0.00 C ATOM 41 O GLY A 4 9.728 7.393 -2.034 1.00 0.00 O ATOM 0 H GLY A 4 10.800 10.609 -2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.707 8.840 -3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.368 8.410 -3.610 1.00 0.00 H new ATOM 45 N TYR A 5 11.864 6.737 -1.729 1.00 0.00 N ATOM 46 CA TYR A 5 11.587 5.872 -0.546 1.00 0.00 C ATOM 47 C TYR A 5 11.973 6.616 0.793 1.00 0.00 C ATOM 48 O TYR A 5 11.897 7.845 0.897 1.00 0.00 O ATOM 49 CB TYR A 5 12.223 4.473 -0.856 1.00 0.00 C ATOM 50 CG TYR A 5 11.829 3.333 0.108 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.494 2.920 0.207 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.778 2.785 0.981 1.00 0.00 C ATOM 53 CE1 TYR A 5 10.110 2.010 1.188 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.389 1.878 1.965 1.00 0.00 C ATOM 55 CZ TYR A 5 11.054 1.503 2.074 1.00 0.00 C ATOM 56 OH TYR A 5 10.647 0.670 3.081 1.00 0.00 O ATOM 0 H TYR A 5 12.816 6.661 -2.087 1.00 0.00 H new ATOM 0 HA TYR A 5 10.531 5.672 -0.365 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.942 4.182 -1.868 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.308 4.576 -0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.759 3.310 -0.481 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.817 3.067 0.891 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.079 1.698 1.261 1.00 0.00 H new ATOM 0 HE2 TYR A 5 13.123 1.467 2.642 1.00 0.00 H new ATOM 0 HH TYR A 5 11.423 0.399 3.615 1.00 0.00 H new ATOM 66 N LYS A 6 12.352 5.894 1.852 1.00 0.00 N ATOM 67 CA LYS A 6 12.631 6.473 3.202 1.00 0.00 C ATOM 68 C LYS A 6 14.097 7.015 3.393 1.00 0.00 C ATOM 69 O LYS A 6 14.769 6.745 4.395 1.00 0.00 O ATOM 70 CB LYS A 6 12.255 5.374 4.230 1.00 0.00 C ATOM 71 CG LYS A 6 10.785 4.880 4.229 1.00 0.00 C ATOM 72 CD LYS A 6 10.610 3.760 5.258 1.00 0.00 C ATOM 73 CE LYS A 6 9.257 3.052 5.154 1.00 0.00 C ATOM 74 NZ LYS A 6 9.144 2.092 6.269 1.00 0.00 N ATOM 0 H LYS A 6 12.479 4.883 1.813 1.00 0.00 H new ATOM 0 HA LYS A 6 12.031 7.372 3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 6 12.901 4.513 4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.485 5.750 5.227 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.114 5.707 4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.514 4.519 3.237 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.407 3.028 5.128 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.719 4.175 6.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.445 3.778 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.173 2.534 4.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.229 1.601 6.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.914 1.396 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.209 2.601 7.173 1.00 0.00 H new ATOM 87 N LEU A 7 14.566 7.830 2.443 1.00 0.00 N ATOM 88 CA LEU A 7 15.957 8.354 2.394 1.00 0.00 C ATOM 89 C LEU A 7 15.917 9.916 2.387 1.00 0.00 C ATOM 90 O LEU A 7 15.434 10.521 1.423 1.00 0.00 O ATOM 91 CB LEU A 7 16.688 7.823 1.129 1.00 0.00 C ATOM 92 CG LEU A 7 17.053 6.316 1.044 1.00 0.00 C ATOM 93 CD1 LEU A 7 15.911 5.465 0.461 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.285 6.121 0.147 1.00 0.00 C ATOM 0 H LEU A 7 13.989 8.157 1.668 1.00 0.00 H new ATOM 0 HA LEU A 7 16.505 8.012 3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.065 8.059 0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.612 8.391 1.021 1.00 0.00 H new ATOM 0 HG LEU A 7 17.250 5.989 2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.219 4.420 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.027 5.561 1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.677 5.811 -0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.532 5.061 0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.069 6.493 -0.854 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.129 6.670 0.564 1.00 0.00 H new ATOM 106 N CYS A 8 16.402 10.585 3.449 1.00 0.00 N ATOM 107 CA CYS A 8 16.442 12.072 3.492 1.00 0.00 C ATOM 108 C CYS A 8 17.681 12.679 2.750 1.00 0.00 C ATOM 109 O CYS A 8 18.766 12.873 3.311 1.00 0.00 O ATOM 110 CB CYS A 8 16.334 12.516 4.965 1.00 0.00 C ATOM 111 SG CYS A 8 14.661 12.320 5.622 1.00 0.00 S ATOM 0 H CYS A 8 16.770 10.132 4.285 1.00 0.00 H new ATOM 0 HA CYS A 8 15.592 12.469 2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.029 11.934 5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.635 13.560 5.050 1.00 0.00 H new ATOM 116 N HIS A 9 17.482 13.005 1.470 1.00 0.00 N ATOM 117 CA HIS A 9 18.470 13.722 0.613 1.00 0.00 C ATOM 118 C HIS A 9 17.780 14.886 -0.201 1.00 0.00 C ATOM 119 O HIS A 9 16.618 14.734 -0.602 1.00 0.00 O ATOM 120 CB HIS A 9 19.291 12.723 -0.260 1.00 0.00 C ATOM 121 CG HIS A 9 18.555 11.610 -1.014 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.445 11.825 -1.811 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.795 10.234 -0.867 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.078 10.526 -2.040 1.00 0.00 C ATOM 125 NE2 HIS A 9 17.851 9.508 -1.566 1.00 0.00 N ATOM 0 H HIS A 9 16.618 12.780 0.977 1.00 0.00 H new ATOM 0 HA HIS A 9 19.203 14.213 1.253 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.844 13.307 -0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.027 12.249 0.389 1.00 0.00 H new ATOM 0 HD1 HIS A 9 17.023 12.696 -2.134 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.601 9.806 -0.290 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.178 10.308 -2.595 1.00 0.00 H new HETATM 133 N HYP A 10 18.417 16.067 -0.471 1.00 0.00 N HETATM 134 CA HYP A 10 17.725 17.239 -1.082 1.00 0.00 C HETATM 135 C HYP A 10 17.368 17.066 -2.596 1.00 0.00 C HETATM 136 O HYP A 10 18.254 17.069 -3.453 1.00 0.00 O HETATM 137 CB HYP A 10 18.715 18.384 -0.779 1.00 0.00 C HETATM 138 CG HYP A 10 20.083 17.728 -0.651 1.00 0.00 C HETATM 139 CD HYP A 10 19.773 16.393 0.017 1.00 0.00 C HETATM 140 OD1 HYP A 10 20.950 18.533 0.139 1.00 0.00 O HETATM 0 HD23 HYP A 10 19.800 16.473 1.104 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.495 15.627 -0.264 1.00 0.00 H new HETATM 0 HG HYP A 10 20.598 17.601 -1.603 1.00 0.00 H new HETATM 0 HD1 HYP A 10 21.824 18.097 0.213 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.711 19.126 -1.577 1.00 0.00 H new HETATM 0 HB2 HYP A 10 18.443 18.903 0.140 1.00 0.00 H new HETATM 0 HA HYP A 10 16.730 17.414 -0.672 1.00 0.00 H new ATOM 148 N CYS A 11 16.074 16.899 -2.910 1.00 0.00 N ATOM 149 CA CYS A 11 15.596 16.577 -4.284 1.00 0.00 C ATOM 150 C CYS A 11 14.943 17.787 -5.021 1.00 0.00 C ATOM 151 O CYS A 11 15.108 18.967 -4.708 1.00 0.00 O ATOM 152 CB CYS A 11 14.650 15.374 -4.091 1.00 0.00 C ATOM 153 SG CYS A 11 15.577 13.936 -3.531 1.00 0.00 S ATOM 154 OXT CYS A 11 14.171 17.415 -6.086 1.00 0.00 O ATOM 0 H CYS A 11 15.322 16.981 -2.226 1.00 0.00 H new ATOM 0 HA CYS A 11 16.422 16.331 -4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.877 15.623 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.144 15.146 -5.029 1.00 0.00 H new TER 160 CYS A 11