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+ -106:sc= 0.211 (180deg=0) 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= -0.196 K(o=-0.2,f=-1.8!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.754 15.513 23.868 1.00 0.00 N ATOM 2 CA GLY A 1 19.701 15.655 22.847 1.00 0.00 C ATOM 3 C GLY A 1 19.910 17.060 22.238 1.00 0.00 C ATOM 4 O GLY A 1 20.478 17.916 22.903 1.00 0.00 O ATOM 0 H1 GLY A 1 21.490 14.865 23.520 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.176 16.443 24.063 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.341 15.130 24.742 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.785 14.880 22.085 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.709 15.562 23.289 1.00 0.00 H new ATOM 10 N CYS A 2 19.472 17.265 21.023 1.00 0.00 N ATOM 11 CA CYS A 2 19.591 18.564 20.283 1.00 0.00 C ATOM 12 C CYS A 2 18.137 18.777 19.786 1.00 0.00 C ATOM 13 O CYS A 2 17.360 17.852 19.960 1.00 0.00 O ATOM 14 CB CYS A 2 20.652 18.384 19.137 1.00 0.00 C ATOM 15 SG CYS A 2 22.252 19.166 19.493 1.00 0.00 S ATOM 0 H CYS A 2 19.007 16.538 20.479 1.00 0.00 H new ATOM 0 HA CYS A 2 19.940 19.426 20.851 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.809 17.319 18.963 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.251 18.802 18.214 1.00 0.00 H new HETATM 20 N HYP A 3 17.766 19.883 19.195 1.00 0.00 N HETATM 21 CA HYP A 3 18.640 20.980 18.697 1.00 0.00 C HETATM 22 C HYP A 3 19.417 21.738 19.791 1.00 0.00 C HETATM 23 O HYP A 3 19.235 21.495 20.970 1.00 0.00 O HETATM 24 CB HYP A 3 17.694 21.945 17.890 1.00 0.00 C HETATM 25 CG HYP A 3 16.250 21.425 18.100 1.00 0.00 C HETATM 26 CD HYP A 3 16.330 20.146 18.963 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.826 21.054 16.809 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.859 19.305 18.454 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.803 20.282 19.908 1.00 0.00 H new HETATM 0 HG HYP A 3 15.592 22.153 18.575 1.00 0.00 H new HETATM 0 HD1 HYP A 3 14.910 20.708 16.852 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.792 22.971 18.245 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.955 21.948 16.832 1.00 0.00 H new HETATM 0 HA HYP A 3 19.432 20.554 18.081 1.00 0.00 H new HETATM 35 N DTY A 4 20.266 22.613 19.303 1.00 0.00 N HETATM 36 CA DTY A 4 21.180 23.537 20.069 1.00 0.00 C HETATM 37 C DTY A 4 22.456 23.204 20.815 1.00 0.00 C HETATM 38 O DTY A 4 22.934 23.982 21.611 1.00 0.00 O HETATM 39 CB DTY A 4 20.257 24.470 20.965 1.00 0.00 C HETATM 40 CG DTY A 4 19.962 25.691 20.077 1.00 0.00 C HETATM 41 CD1 DTY A 4 18.666 26.124 19.860 1.00 0.00 C HETATM 42 CD2 DTY A 4 20.998 26.371 19.445 1.00 0.00 C HETATM 43 CE1 DTY A 4 18.397 27.208 19.052 1.00 0.00 C HETATM 44 CE2 DTY A 4 20.729 27.462 18.639 1.00 0.00 C HETATM 45 CZ DTY A 4 19.446 27.879 18.426 1.00 0.00 C HETATM 46 OH DTY A 4 19.210 28.950 17.572 1.00 0.00 O HETATM 0 HH DTY A 4 20.063 29.291 17.232 1.00 0.00 H new HETATM 0 HE2 DTY A 4 21.553 27.997 18.167 1.00 0.00 H new HETATM 0 HE1 DTY A 4 17.369 27.539 18.903 1.00 0.00 H new HETATM 0 HD2 DTY A 4 22.028 26.042 19.586 1.00 0.00 H new HETATM 0 HD1 DTY A 4 17.840 25.597 20.338 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.339 23.959 21.254 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.763 24.762 21.885 1.00 0.00 H new HETATM 0 HA DTY A 4 21.722 23.923 19.206 1.00 0.00 H new ATOM 56 N ASN A 5 22.983 22.030 20.557 1.00 0.00 N ATOM 57 CA ASN A 5 24.243 21.661 21.264 1.00 0.00 C ATOM 58 C ASN A 5 25.315 21.842 20.218 1.00 0.00 C ATOM 59 O ASN A 5 25.278 21.225 19.178 1.00 0.00 O ATOM 60 CB ASN A 5 24.273 20.214 21.677 1.00 0.00 C ATOM 61 CG ASN A 5 25.284 20.026 22.811 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.439 20.871 23.666 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.999 18.952 22.898 1.00 0.00 N ATOM 0 H ASN A 5 22.609 21.335 19.910 1.00 0.00 H new ATOM 0 HA ASN A 5 24.359 22.261 22.166 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.282 19.898 22.003 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.544 19.588 20.827 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.662 18.841 23.665 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.900 18.215 22.199 1.00 0.00 H new ATOM 70 N PRO A 6 26.300 22.667 20.461 1.00 0.00 N ATOM 71 CA PRO A 6 27.266 23.050 19.388 1.00 0.00 C ATOM 72 C PRO A 6 28.214 21.955 18.918 1.00 0.00 C ATOM 73 O PRO A 6 29.198 22.172 18.229 1.00 0.00 O ATOM 74 CB PRO A 6 28.013 24.230 19.953 1.00 0.00 C ATOM 75 CG PRO A 6 27.569 24.443 21.425 1.00 0.00 C ATOM 76 CD PRO A 6 26.570 23.316 21.768 1.00 0.00 C ATOM 0 HA PRO A 6 26.716 23.274 18.474 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.088 24.055 19.904 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.808 25.124 19.364 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.429 24.412 22.094 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.103 25.421 21.549 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.993 22.611 22.484 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.658 23.713 22.213 1.00 0.00 H new ATOM 84 N LYS A 7 27.841 20.803 19.332 1.00 0.00 N ATOM 85 CA LYS A 7 28.596 19.570 19.003 1.00 0.00 C ATOM 86 C LYS A 7 27.772 18.711 18.055 1.00 0.00 C ATOM 87 O LYS A 7 28.284 17.724 17.554 1.00 0.00 O ATOM 88 CB LYS A 7 28.901 18.784 20.315 1.00 0.00 C ATOM 89 CG LYS A 7 30.190 19.345 21.032 1.00 0.00 C ATOM 90 CD LYS A 7 31.054 18.138 21.470 1.00 0.00 C ATOM 91 CE LYS A 7 32.290 18.597 22.293 1.00 0.00 C ATOM 92 NZ LYS A 7 33.266 17.472 22.406 1.00 0.00 N ATOM 0 H LYS A 7 27.014 20.647 19.908 1.00 0.00 H new ATOM 0 HA LYS A 7 29.537 19.831 18.519 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.048 18.853 20.990 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.041 17.728 20.085 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.751 19.991 20.357 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.914 19.950 21.896 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.451 17.454 22.067 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.385 17.586 20.590 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.762 19.453 21.811 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.978 18.921 23.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 34.091 17.783 22.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.814 16.667 22.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.573 17.182 21.456 1.00 0.00 H new HETATM 106 N CY3 A 8 26.549 19.084 17.814 1.00 0.00 N HETATM 107 CA CY3 A 8 25.684 18.271 16.888 1.00 0.00 C HETATM 108 C CY3 A 8 25.796 18.750 15.443 1.00 0.00 C HETATM 109 O CY3 A 8 25.919 17.981 14.503 1.00 0.00 O HETATM 110 CB CY3 A 8 24.185 18.367 17.325 1.00 0.00 C HETATM 111 SG CY3 A 8 23.718 17.874 19.005 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.756 20.025 15.213 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.829 20.373 14.257 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 25.652 20.680 15.988 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.869 19.401 17.187 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.602 17.761 16.632 1.00 0.00 H new HETATM 0 HA CY3 A 8 26.034 17.240 16.947 1.00 0.00 H new TER 119 CY3 A 8