USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 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 Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) 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 HD1:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.722 11.673 4.449 1.00 0.00 N ATOM 2 CA VAL A 1 12.333 10.812 3.402 1.00 0.00 C ATOM 3 C VAL A 1 11.230 10.191 2.488 1.00 0.00 C ATOM 4 O VAL A 1 10.514 9.259 2.872 1.00 0.00 O ATOM 5 CB VAL A 1 13.355 9.808 4.031 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.788 8.786 5.040 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.185 9.046 2.980 1.00 0.00 C ATOM 0 H1 VAL A 1 12.471 12.077 5.047 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.187 12.442 3.997 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.080 11.103 5.036 1.00 0.00 H new ATOM 0 HA VAL A 1 12.938 11.412 2.723 1.00 0.00 H new ATOM 0 HB VAL A 1 13.991 10.487 4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.594 8.148 5.404 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.337 9.315 5.879 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.032 8.172 4.550 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.874 8.367 3.483 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.518 8.474 2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.751 9.757 2.378 1.00 0.00 H new ATOM 18 N CYS A 2 11.126 10.689 1.247 1.00 0.00 N ATOM 19 CA CYS A 2 10.166 10.151 0.240 1.00 0.00 C ATOM 20 C CYS A 2 10.377 8.664 -0.231 1.00 0.00 C ATOM 21 O CYS A 2 9.407 7.917 -0.381 1.00 0.00 O ATOM 22 CB CYS A 2 10.120 11.194 -0.899 1.00 0.00 C ATOM 23 SG CYS A 2 11.736 11.493 -1.654 1.00 0.00 S ATOM 0 H CYS A 2 11.692 11.466 0.905 1.00 0.00 H new ATOM 0 HA CYS A 2 9.190 10.032 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.424 10.854 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.729 12.133 -0.508 1.00 0.00 H new ATOM 28 N CYS A 3 11.627 8.227 -0.429 1.00 0.00 N ATOM 29 CA CYS A 3 11.959 6.844 -0.852 1.00 0.00 C ATOM 30 C CYS A 3 11.938 5.728 0.260 1.00 0.00 C ATOM 31 O CYS A 3 11.263 4.706 0.106 1.00 0.00 O ATOM 32 CB CYS A 3 13.289 7.013 -1.626 1.00 0.00 C ATOM 33 SG CYS A 3 14.632 7.634 -0.581 1.00 0.00 S ATOM 0 H CYS A 3 12.447 8.820 -0.302 1.00 0.00 H new ATOM 0 HA CYS A 3 11.170 6.422 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.580 6.053 -2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.135 7.699 -2.459 1.00 0.00 H new ATOM 38 N GLY A 4 12.688 5.904 1.358 1.00 0.00 N ATOM 39 CA GLY A 4 13.061 4.790 2.288 1.00 0.00 C ATOM 40 C GLY A 4 14.583 4.669 2.533 1.00 0.00 C ATOM 41 O GLY A 4 15.045 4.664 3.673 1.00 0.00 O ATOM 0 H GLY A 4 13.059 6.812 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.559 4.943 3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.691 3.849 1.880 1.00 0.00 H new ATOM 45 N TYR A 5 15.370 4.601 1.448 1.00 0.00 N ATOM 46 CA TYR A 5 16.809 5.013 1.431 1.00 0.00 C ATOM 47 C TYR A 5 17.092 6.454 2.001 1.00 0.00 C ATOM 48 O TYR A 5 16.502 7.448 1.565 1.00 0.00 O ATOM 49 CB TYR A 5 17.240 4.883 -0.057 1.00 0.00 C ATOM 50 CG TYR A 5 18.729 5.074 -0.359 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.614 3.997 -0.264 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.200 6.317 -0.793 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.951 4.157 -0.617 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.539 6.476 -1.135 1.00 0.00 C ATOM 55 CZ TYR A 5 21.412 5.396 -1.056 1.00 0.00 C ATOM 56 OH TYR A 5 22.715 5.560 -1.437 1.00 0.00 O ATOM 0 H TYR A 5 15.038 4.259 0.546 1.00 0.00 H new ATOM 0 HA TYR A 5 17.387 4.376 2.100 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.944 3.896 -0.412 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.678 5.613 -0.639 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.260 3.038 0.084 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.523 7.155 -0.863 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.631 3.320 -0.551 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.901 7.439 -1.462 1.00 0.00 H new ATOM 0 HH TYR A 5 22.860 6.488 -1.715 1.00 0.00 H new ATOM 66 N LYS A 6 18.037 6.562 2.943 1.00 0.00 N ATOM 67 CA LYS A 6 18.279 7.807 3.725 1.00 0.00 C ATOM 68 C LYS A 6 19.289 8.806 3.048 1.00 0.00 C ATOM 69 O LYS A 6 20.316 9.198 3.610 1.00 0.00 O ATOM 70 CB LYS A 6 18.669 7.378 5.174 1.00 0.00 C ATOM 71 CG LYS A 6 17.704 6.459 5.973 1.00 0.00 C ATOM 72 CD LYS A 6 16.274 7.007 6.166 1.00 0.00 C ATOM 73 CE LYS A 6 15.299 6.044 6.863 1.00 0.00 C ATOM 74 NZ LYS A 6 15.611 5.846 8.291 1.00 0.00 N ATOM 0 H LYS A 6 18.662 5.796 3.194 1.00 0.00 H new ATOM 0 HA LYS A 6 17.366 8.402 3.758 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.634 6.874 5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.817 8.287 5.758 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.640 5.497 5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.138 6.271 6.955 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.329 7.928 6.746 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.867 7.269 5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.284 6.431 6.768 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.322 5.080 6.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.922 5.188 8.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.568 5.451 8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.563 6.759 8.787 1.00 0.00 H new ATOM 87 N LEU A 7 18.939 9.275 1.848 1.00 0.00 N ATOM 88 CA LEU A 7 19.483 10.521 1.233 1.00 0.00 C ATOM 89 C LEU A 7 18.369 11.564 0.823 1.00 0.00 C ATOM 90 O LEU A 7 18.606 12.776 0.845 1.00 0.00 O ATOM 91 CB LEU A 7 20.328 10.032 0.023 1.00 0.00 C ATOM 92 CG LEU A 7 21.146 11.097 -0.741 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.309 11.641 0.100 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.682 10.479 -2.040 1.00 0.00 C ATOM 0 H LEU A 7 18.258 8.802 1.254 1.00 0.00 H new ATOM 0 HA LEU A 7 20.085 11.081 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 7 21.018 9.267 0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.656 9.549 -0.686 1.00 0.00 H new ATOM 0 HG LEU A 7 20.488 11.937 -0.965 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.857 12.387 -0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.918 12.100 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.979 10.824 0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.261 11.224 -2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.319 9.628 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.847 10.146 -2.656 1.00 0.00 H new ATOM 106 N CYS A 8 17.196 11.076 0.382 1.00 0.00 N ATOM 107 CA CYS A 8 16.198 11.797 -0.445 1.00 0.00 C ATOM 108 C CYS A 8 15.751 13.239 -0.028 1.00 0.00 C ATOM 109 O CYS A 8 15.783 14.147 -0.864 1.00 0.00 O ATOM 110 CB CYS A 8 15.021 10.793 -0.563 1.00 0.00 C ATOM 111 SG CYS A 8 15.542 9.250 -1.367 1.00 0.00 S ATOM 0 H CYS A 8 16.899 10.125 0.600 1.00 0.00 H new ATOM 0 HA CYS A 8 16.668 12.066 -1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.628 10.573 0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.210 11.246 -1.133 1.00 0.00 H new ATOM 116 N HIS A 9 15.328 13.464 1.227 1.00 0.00 N ATOM 117 CA HIS A 9 14.810 14.802 1.671 1.00 0.00 C ATOM 118 C HIS A 9 15.907 15.925 1.879 1.00 0.00 C ATOM 119 O HIS A 9 16.894 15.643 2.568 1.00 0.00 O ATOM 120 CB HIS A 9 13.866 14.631 2.902 1.00 0.00 C ATOM 121 CG HIS A 9 12.395 14.924 2.603 1.00 0.00 C ATOM 122 ND1 HIS A 9 11.573 14.054 1.898 1.00 0.00 N ATOM 123 CD2 HIS A 9 11.714 16.116 2.902 1.00 0.00 C ATOM 124 CE1 HIS A 9 10.436 14.820 1.836 1.00 0.00 C ATOM 125 NE2 HIS A 9 10.422 16.062 2.407 1.00 0.00 N ATOM 0 H HIS A 9 15.328 12.753 1.959 1.00 0.00 H new ATOM 0 HA HIS A 9 14.230 15.192 0.834 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.954 13.611 3.276 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.203 15.293 3.700 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.137 16.952 3.439 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.555 14.443 1.338 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.673 16.753 2.455 1.00 0.00 H new HETATM 133 N HYP A 10 15.813 17.185 1.339 1.00 0.00 N HETATM 134 CA HYP A 10 14.610 17.731 0.637 1.00 0.00 C HETATM 135 C HYP A 10 14.356 17.174 -0.802 1.00 0.00 C HETATM 136 O HYP A 10 15.269 17.120 -1.631 1.00 0.00 O HETATM 137 CB HYP A 10 14.916 19.241 0.628 1.00 0.00 C HETATM 138 CG HYP A 10 16.434 19.354 0.631 1.00 0.00 C HETATM 139 CD HYP A 10 16.861 18.210 1.553 1.00 0.00 C HETATM 140 OD1 HYP A 10 16.812 20.631 1.119 1.00 0.00 O HETATM 0 HD23 HYP A 10 16.904 18.529 2.595 1.00 0.00 H new HETATM 0 HD22 HYP A 10 17.850 17.833 1.294 1.00 0.00 H new HETATM 0 HG HYP A 10 16.903 19.273 -0.350 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.789 20.704 1.123 1.00 0.00 H new HETATM 0 HB3 HYP A 10 14.489 19.722 -0.252 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.485 19.733 1.500 1.00 0.00 H new HETATM 0 HA HYP A 10 13.686 17.446 1.139 1.00 0.00 H new ATOM 148 N CYS A 11 13.127 16.718 -1.078 1.00 0.00 N ATOM 149 CA CYS A 11 12.850 15.754 -2.177 1.00 0.00 C ATOM 150 C CYS A 11 12.110 16.405 -3.380 1.00 0.00 C ATOM 151 O CYS A 11 10.958 16.841 -3.324 1.00 0.00 O ATOM 152 CB CYS A 11 12.074 14.595 -1.515 1.00 0.00 C ATOM 153 SG CYS A 11 11.760 13.237 -2.660 1.00 0.00 S ATOM 0 H CYS A 11 12.296 16.998 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 11 13.769 15.388 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.640 14.223 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.125 14.969 -1.130 1.00 0.00 H new HETATM 158 N NH2 A 12 12.868 16.439 -4.523 1.00 0.00 N TER 161 NH2 A 12