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+ -175:sc= 0 (180deg=-0.0119) 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= -0.0426 X(o=-0.043,f=-0.35) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.911 7.670 3.770 1.00 0.00 N ATOM 2 CA VAL A 1 8.861 8.119 2.710 1.00 0.00 C ATOM 3 C VAL A 1 9.297 9.612 2.902 1.00 0.00 C ATOM 4 O VAL A 1 8.490 10.486 3.239 1.00 0.00 O ATOM 5 CB VAL A 1 8.374 7.789 1.255 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.297 6.276 0.968 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.033 8.420 0.823 1.00 0.00 C ATOM 0 H1 VAL A 1 7.715 6.655 3.654 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.332 7.836 4.706 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.023 8.205 3.690 1.00 0.00 H new ATOM 0 HA VAL A 1 9.764 7.522 2.838 1.00 0.00 H new ATOM 0 HB VAL A 1 9.159 8.256 0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.954 6.117 -0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.284 5.831 1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.598 5.809 1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.802 8.120 -0.199 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.240 8.080 1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.109 9.506 0.874 1.00 0.00 H new ATOM 18 N CYS A 2 10.592 9.908 2.703 1.00 0.00 N ATOM 19 CA CYS A 2 11.154 11.289 2.795 1.00 0.00 C ATOM 20 C CYS A 2 11.373 11.938 1.382 1.00 0.00 C ATOM 21 O CYS A 2 10.718 12.933 1.046 1.00 0.00 O ATOM 22 CB CYS A 2 12.404 11.172 3.695 1.00 0.00 C ATOM 23 SG CYS A 2 13.098 12.790 4.088 1.00 0.00 S ATOM 0 H CYS A 2 11.291 9.202 2.472 1.00 0.00 H new ATOM 0 HA CYS A 2 10.463 11.997 3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.141 10.655 4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.158 10.565 3.194 1.00 0.00 H new ATOM 28 N CYS A 3 12.251 11.371 0.538 1.00 0.00 N ATOM 29 CA CYS A 3 12.271 11.631 -0.923 1.00 0.00 C ATOM 30 C CYS A 3 12.456 10.297 -1.717 1.00 0.00 C ATOM 31 O CYS A 3 13.479 9.611 -1.608 1.00 0.00 O ATOM 32 CB CYS A 3 13.350 12.680 -1.230 1.00 0.00 C ATOM 33 SG CYS A 3 13.365 12.989 -3.004 1.00 0.00 S ATOM 0 H CYS A 3 12.971 10.717 0.844 1.00 0.00 H new ATOM 0 HA CYS A 3 11.315 12.040 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.145 13.603 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.326 12.326 -0.900 1.00 0.00 H new ATOM 38 N GLY A 4 11.442 9.920 -2.513 1.00 0.00 N ATOM 39 CA GLY A 4 11.449 8.637 -3.273 1.00 0.00 C ATOM 40 C GLY A 4 11.043 7.396 -2.460 1.00 0.00 C ATOM 41 O GLY A 4 9.895 6.952 -2.510 1.00 0.00 O ATOM 0 H GLY A 4 10.601 10.479 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.774 8.732 -4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.449 8.477 -3.677 1.00 0.00 H new ATOM 45 N TYR A 5 12.006 6.848 -1.716 1.00 0.00 N ATOM 46 CA TYR A 5 11.721 5.886 -0.616 1.00 0.00 C ATOM 47 C TYR A 5 12.018 6.583 0.771 1.00 0.00 C ATOM 48 O TYR A 5 11.723 7.769 0.959 1.00 0.00 O ATOM 49 CB TYR A 5 12.445 4.562 -1.031 1.00 0.00 C ATOM 50 CG TYR A 5 12.307 3.368 -0.069 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.056 2.819 0.240 1.00 0.00 C ATOM 52 CD2 TYR A 5 13.444 2.896 0.594 1.00 0.00 C ATOM 53 CE1 TYR A 5 10.948 1.829 1.216 1.00 0.00 C ATOM 54 CE2 TYR A 5 13.331 1.915 1.572 1.00 0.00 C ATOM 55 CZ TYR A 5 12.083 1.385 1.885 1.00 0.00 C ATOM 56 OH TYR A 5 11.973 0.460 2.887 1.00 0.00 O ATOM 0 H TYR A 5 12.998 7.046 -1.846 1.00 0.00 H new ATOM 0 HA TYR A 5 10.684 5.589 -0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 5 12.066 4.258 -2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.506 4.779 -1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 5 10.173 3.163 -0.279 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.416 3.296 0.345 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.982 1.407 1.452 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.212 1.564 2.089 1.00 0.00 H new ATOM 0 HH TYR A 5 12.862 0.260 3.247 1.00 0.00 H new ATOM 66 N LYS A 6 12.571 5.886 1.770 1.00 0.00 N ATOM 67 CA LYS A 6 12.799 6.431 3.149 1.00 0.00 C ATOM 68 C LYS A 6 14.106 7.293 3.325 1.00 0.00 C ATOM 69 O LYS A 6 14.875 7.137 4.277 1.00 0.00 O ATOM 70 CB LYS A 6 12.772 5.193 4.081 1.00 0.00 C ATOM 71 CG LYS A 6 11.415 4.462 4.220 1.00 0.00 C ATOM 72 CD LYS A 6 11.550 3.280 5.189 1.00 0.00 C ATOM 73 CE LYS A 6 10.222 2.553 5.413 1.00 0.00 C ATOM 74 NZ LYS A 6 10.392 1.623 6.546 1.00 0.00 N ATOM 0 H LYS A 6 12.881 4.920 1.662 1.00 0.00 H new ATOM 0 HA LYS A 6 12.021 7.155 3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.509 4.477 3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.094 5.507 5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.655 5.155 4.583 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.083 4.107 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.285 2.576 4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.930 3.640 6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.428 3.269 5.624 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.930 2.009 4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.500 1.117 6.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.142 0.938 6.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.655 2.158 7.398 1.00 0.00 H new ATOM 87 N LEU A 7 14.354 8.205 2.381 1.00 0.00 N ATOM 88 CA LEU A 7 15.708 8.755 2.105 1.00 0.00 C ATOM 89 C LEU A 7 15.688 10.310 2.156 1.00 0.00 C ATOM 90 O LEU A 7 15.240 10.963 1.208 1.00 0.00 O ATOM 91 CB LEU A 7 16.127 8.247 0.694 1.00 0.00 C ATOM 92 CG LEU A 7 16.419 6.732 0.545 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.255 6.305 -0.917 1.00 0.00 C ATOM 94 CD2 LEU A 7 17.834 6.388 1.032 1.00 0.00 C ATOM 0 H LEU A 7 13.627 8.592 1.778 1.00 0.00 H new ATOM 0 HA LEU A 7 16.424 8.423 2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.336 8.509 -0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.019 8.795 0.389 1.00 0.00 H new ATOM 0 HG LEU A 7 15.704 6.190 1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.463 5.239 -1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.234 6.506 -1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.951 6.866 -1.540 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.009 5.319 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.566 6.942 0.444 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.933 6.659 2.083 1.00 0.00 H new ATOM 106 N CYS A 8 16.207 10.930 3.229 1.00 0.00 N ATOM 107 CA CYS A 8 16.390 12.408 3.273 1.00 0.00 C ATOM 108 C CYS A 8 17.717 12.911 2.587 1.00 0.00 C ATOM 109 O CYS A 8 18.535 13.630 3.165 1.00 0.00 O ATOM 110 CB CYS A 8 16.239 12.840 4.745 1.00 0.00 C ATOM 111 SG CYS A 8 14.581 12.580 5.430 1.00 0.00 S ATOM 0 H CYS A 8 16.508 10.445 4.074 1.00 0.00 H new ATOM 0 HA CYS A 8 15.624 12.893 2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.960 12.289 5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.493 13.897 4.830 1.00 0.00 H new ATOM 116 N HIS A 9 17.899 12.580 1.301 1.00 0.00 N ATOM 117 CA HIS A 9 18.800 13.325 0.374 1.00 0.00 C ATOM 118 C HIS A 9 18.100 14.611 -0.207 1.00 0.00 C ATOM 119 O HIS A 9 16.876 14.587 -0.387 1.00 0.00 O ATOM 120 CB HIS A 9 19.320 12.358 -0.733 1.00 0.00 C ATOM 121 CG HIS A 9 18.329 11.488 -1.524 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.093 11.924 -1.982 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.500 10.122 -1.799 1.00 0.00 C ATOM 124 CE1 HIS A 9 16.595 10.736 -2.451 1.00 0.00 C ATOM 125 NE2 HIS A 9 17.375 9.619 -2.419 1.00 0.00 N ATOM 0 H HIS A 9 17.430 11.788 0.861 1.00 0.00 H new ATOM 0 HA HIS A 9 19.665 13.692 0.927 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.871 12.960 -1.456 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.039 11.686 -0.264 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.677 12.855 -1.972 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.383 9.549 -1.560 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.590 10.686 -2.844 1.00 0.00 H new HETATM 133 N HYP A 10 18.769 15.762 -0.499 1.00 0.00 N HETATM 134 CA HYP A 10 18.066 16.997 -0.954 1.00 0.00 C HETATM 135 C HYP A 10 17.533 16.949 -2.423 1.00 0.00 C HETATM 136 O HYP A 10 18.291 16.965 -3.397 1.00 0.00 O HETATM 137 CB HYP A 10 19.122 18.073 -0.677 1.00 0.00 C HETATM 138 CG HYP A 10 20.467 17.370 -0.776 1.00 0.00 C HETATM 139 CD HYP A 10 20.201 15.983 -0.194 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.437 18.101 -0.037 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.395 15.951 0.878 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.833 15.224 -0.655 1.00 0.00 H new HETATM 0 HG HYP A 10 20.862 17.298 -1.789 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.304 17.648 -0.098 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.051 18.885 -1.400 1.00 0.00 H new HETATM 0 HB2 HYP A 10 18.982 18.513 0.311 1.00 0.00 H new HETATM 0 HA HYP A 10 17.126 17.177 -0.433 1.00 0.00 H new ATOM 148 N CYS A 11 16.208 16.844 -2.569 1.00 0.00 N ATOM 149 CA CYS A 11 15.519 16.800 -3.881 1.00 0.00 C ATOM 150 C CYS A 11 15.192 18.215 -4.433 1.00 0.00 C ATOM 151 O CYS A 11 15.651 18.647 -5.489 1.00 0.00 O ATOM 152 CB CYS A 11 14.302 15.885 -3.665 1.00 0.00 C ATOM 153 SG CYS A 11 14.884 14.191 -3.480 1.00 0.00 S ATOM 154 OXT CYS A 11 14.398 18.956 -3.608 1.00 0.00 O ATOM 0 H CYS A 11 15.569 16.786 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 11 16.151 16.393 -4.670 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.749 16.194 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.617 15.960 -4.510 1.00 0.00 H new TER 160 CYS A 11