USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 57 hydrogens (22 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 3 HYP H : A 3 HYP N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 4 DTY H2 : A 4 DTY N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 4 DTY H : A 4 DTY N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H2 : A 8 CY3 N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H : A 8 CY3 N : A 7 LYS C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0486 (180deg=-0.0486) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 4 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.92 K(o=-0.92,f=-7!) USER MOD Single : A 7 LYS NZ :NH3+ -151:sc= -0.245 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.248 15.086 22.673 1.00 0.00 N ATOM 2 CA GLY A 1 20.036 16.201 23.245 1.00 0.00 C ATOM 3 C GLY A 1 20.174 17.388 22.275 1.00 0.00 C ATOM 4 O GLY A 1 20.879 18.327 22.589 1.00 0.00 O ATOM 0 H1 GLY A 1 19.186 14.313 23.366 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.291 15.421 22.441 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.713 14.740 21.810 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.561 16.542 24.165 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.028 15.839 23.514 1.00 0.00 H new ATOM 10 N CYS A 2 19.547 17.327 21.125 1.00 0.00 N ATOM 11 CA CYS A 2 19.621 18.440 20.128 1.00 0.00 C ATOM 12 C CYS A 2 18.139 18.776 19.871 1.00 0.00 C ATOM 13 O CYS A 2 17.317 17.994 20.321 1.00 0.00 O ATOM 14 CB CYS A 2 20.340 17.912 18.839 1.00 0.00 C ATOM 15 SG CYS A 2 22.003 17.216 19.017 1.00 0.00 S ATOM 0 H CYS A 2 18.975 16.535 20.830 1.00 0.00 H new ATOM 0 HA CYS A 2 20.182 19.316 20.455 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.704 17.148 18.392 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.397 18.736 18.127 1.00 0.00 H new HETATM 20 N HYP A 3 17.800 19.847 19.189 1.00 0.00 N HETATM 21 CA HYP A 3 18.721 20.931 18.749 1.00 0.00 C HETATM 22 C HYP A 3 19.423 21.653 19.923 1.00 0.00 C HETATM 23 O HYP A 3 19.109 21.463 21.075 1.00 0.00 O HETATM 24 CB HYP A 3 17.874 21.906 17.920 1.00 0.00 C HETATM 25 CG HYP A 3 16.431 21.300 17.850 1.00 0.00 C HETATM 26 CD HYP A 3 16.389 20.061 18.782 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.343 20.802 16.521 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.990 19.189 18.264 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.750 20.238 19.647 1.00 0.00 H new HETATM 0 HG HYP A 3 15.652 22.013 18.120 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.462 20.396 16.381 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.857 22.893 18.382 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.291 22.028 16.921 1.00 0.00 H new HETATM 0 HA HYP A 3 19.536 20.505 18.164 1.00 0.00 H new HETATM 35 N DTY A 4 20.369 22.463 19.549 1.00 0.00 N HETATM 36 CA DTY A 4 21.257 23.331 20.409 1.00 0.00 C HETATM 37 C DTY A 4 22.584 23.054 21.113 1.00 0.00 C HETATM 38 O DTY A 4 23.005 23.819 21.960 1.00 0.00 O HETATM 39 CB DTY A 4 20.318 24.121 21.453 1.00 0.00 C HETATM 40 CG DTY A 4 20.303 25.553 20.911 1.00 0.00 C HETATM 41 CD1 DTY A 4 19.364 25.993 19.982 1.00 0.00 C HETATM 42 CD2 DTY A 4 21.276 26.441 21.332 1.00 0.00 C HETATM 43 CE1 DTY A 4 19.401 27.290 19.505 1.00 0.00 C HETATM 44 CE2 DTY A 4 21.315 27.735 20.843 1.00 0.00 C HETATM 45 CZ DTY A 4 20.385 28.162 19.933 1.00 0.00 C HETATM 46 OH DTY A 4 20.433 29.451 19.449 1.00 0.00 O HETATM 0 HH DTY A 4 21.187 29.926 19.857 1.00 0.00 H new HETATM 0 HE2 DTY A 4 22.092 28.419 21.185 1.00 0.00 H new HETATM 0 HE1 DTY A 4 18.652 27.627 18.789 1.00 0.00 H new HETATM 0 HD2 DTY A 4 22.022 26.118 22.058 1.00 0.00 H new HETATM 0 HD1 DTY A 4 18.593 25.309 19.628 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.315 23.696 21.491 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.720 24.080 22.465 1.00 0.00 H new HETATM 0 HA DTY A 4 21.746 23.761 19.535 1.00 0.00 H new ATOM 56 N ASN A 5 23.221 21.974 20.757 1.00 0.00 N ATOM 57 CA ASN A 5 24.535 21.640 21.378 1.00 0.00 C ATOM 58 C ASN A 5 25.447 21.861 20.219 1.00 0.00 C ATOM 59 O ASN A 5 25.345 21.150 19.239 1.00 0.00 O ATOM 60 CB ASN A 5 24.667 20.209 21.815 1.00 0.00 C ATOM 61 CG ASN A 5 25.838 20.038 22.787 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.737 20.850 22.865 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.882 19.016 23.593 1.00 0.00 N ATOM 0 H ASN A 5 22.889 21.306 20.061 1.00 0.00 H new ATOM 0 HA ASN A 5 24.717 22.221 22.282 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.743 19.884 22.293 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.817 19.571 20.944 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.652 18.922 24.256 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.147 18.310 23.561 1.00 0.00 H new ATOM 70 N PRO A 6 26.328 22.815 20.311 1.00 0.00 N ATOM 71 CA PRO A 6 27.110 23.220 19.114 1.00 0.00 C ATOM 72 C PRO A 6 27.914 22.092 18.498 1.00 0.00 C ATOM 73 O PRO A 6 28.501 22.207 17.445 1.00 0.00 O ATOM 74 CB PRO A 6 28.002 24.337 19.578 1.00 0.00 C ATOM 75 CG PRO A 6 27.554 24.732 21.032 1.00 0.00 C ATOM 76 CD PRO A 6 26.680 23.582 21.542 1.00 0.00 C ATOM 0 HA PRO A 6 26.436 23.528 18.315 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.045 24.021 19.571 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.924 25.193 18.908 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.419 24.879 21.679 1.00 0.00 H new ATOM 0 HG3 PRO A 6 26.998 25.669 21.026 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.218 22.961 22.258 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.789 23.953 22.048 1.00 0.00 H new ATOM 84 N LYS A 7 27.906 21.033 19.225 1.00 0.00 N ATOM 85 CA LYS A 7 28.641 19.825 18.784 1.00 0.00 C ATOM 86 C LYS A 7 27.684 18.788 18.204 1.00 0.00 C ATOM 87 O LYS A 7 28.003 17.615 18.208 1.00 0.00 O ATOM 88 CB LYS A 7 29.409 19.208 20.006 1.00 0.00 C ATOM 89 CG LYS A 7 30.406 20.261 20.630 1.00 0.00 C ATOM 90 CD LYS A 7 30.373 20.189 22.190 1.00 0.00 C ATOM 91 CE LYS A 7 31.743 19.750 22.773 1.00 0.00 C ATOM 92 NZ LYS A 7 32.313 18.621 21.979 1.00 0.00 N ATOM 0 H LYS A 7 27.419 20.943 20.117 1.00 0.00 H new ATOM 0 HA LYS A 7 29.349 20.112 18.007 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.696 18.883 20.763 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.960 18.324 19.686 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.418 20.069 20.273 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.137 21.265 20.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.101 21.164 22.594 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.601 19.487 22.506 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.434 20.593 22.766 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.622 19.446 23.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.910 18.032 22.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.539 18.044 21.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.887 19.000 21.199 1.00 0.00 H new HETATM 106 N CY3 A 8 26.545 19.200 17.721 1.00 0.00 N HETATM 107 CA CY3 A 8 25.604 18.181 17.141 1.00 0.00 C HETATM 108 C CY3 A 8 25.993 18.057 15.654 1.00 0.00 C HETATM 109 O CY3 A 8 25.221 18.260 14.741 1.00 0.00 O HETATM 110 CB CY3 A 8 24.116 18.668 17.291 1.00 0.00 C HETATM 111 SG CY3 A 8 22.844 17.372 17.188 1.00 0.00 S HETATM 112 N1 CY3 A 8 27.205 17.715 15.364 1.00 0.00 N HETATM 0 HN12 CY3 A 8 27.490 17.625 14.389 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.876 17.535 16.110 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.015 19.175 18.251 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.916 19.409 16.517 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.676 17.221 17.652 1.00 0.00 H new TER 119 CY3 A 8