USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=4 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+ 175:sc= 0 (180deg=-0.028) 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= -1.16 K(o=-1.2,f=-3.4!) USER MOD Single : A 7 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00673) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.596 15.143 22.525 1.00 0.00 N ATOM 2 CA GLY A 1 20.153 16.363 23.270 1.00 0.00 C ATOM 3 C GLY A 1 20.311 17.569 22.335 1.00 0.00 C ATOM 4 O GLY A 1 20.966 18.536 22.685 1.00 0.00 O ATOM 0 H1 GLY A 1 20.580 14.322 23.163 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.954 14.973 21.725 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.563 15.286 22.169 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.116 16.260 23.588 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.751 16.498 24.171 1.00 0.00 H new ATOM 10 N CYS A 2 19.694 17.447 21.193 1.00 0.00 N ATOM 11 CA CYS A 2 19.710 18.486 20.122 1.00 0.00 C ATOM 12 C CYS A 2 18.207 18.669 19.771 1.00 0.00 C ATOM 13 O CYS A 2 17.409 17.888 20.273 1.00 0.00 O ATOM 14 CB CYS A 2 20.522 17.936 18.956 1.00 0.00 C ATOM 15 SG CYS A 2 22.180 17.334 19.347 1.00 0.00 S ATOM 0 H CYS A 2 19.148 16.621 20.946 1.00 0.00 H new ATOM 0 HA CYS A 2 20.161 19.439 20.399 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.960 17.119 18.503 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.611 18.718 18.202 1.00 0.00 H new HETATM 20 N HYP A 3 17.863 19.644 18.950 1.00 0.00 N HETATM 21 CA HYP A 3 18.747 20.763 18.476 1.00 0.00 C HETATM 22 C HYP A 3 19.293 21.600 19.654 1.00 0.00 C HETATM 23 O HYP A 3 18.807 21.529 20.776 1.00 0.00 O HETATM 24 CB HYP A 3 17.882 21.579 17.531 1.00 0.00 C HETATM 25 CG HYP A 3 16.592 20.721 17.260 1.00 0.00 C HETATM 26 CD HYP A 3 16.487 19.690 18.391 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.898 19.999 16.072 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.173 18.715 18.017 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.758 19.993 19.143 1.00 0.00 H new HETATM 0 HG HYP A 3 15.682 21.317 17.189 1.00 0.00 H new HETATM 0 HD1 HYP A 3 16.138 19.430 15.830 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.623 22.541 17.974 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.412 21.788 16.602 1.00 0.00 H new HETATM 0 HA HYP A 3 19.639 20.392 17.971 1.00 0.00 H new HETATM 35 N DTY A 4 20.315 22.342 19.317 1.00 0.00 N HETATM 36 CA DTY A 4 21.117 23.294 20.166 1.00 0.00 C HETATM 37 C DTY A 4 22.379 23.116 20.997 1.00 0.00 C HETATM 38 O DTY A 4 22.672 23.868 21.920 1.00 0.00 O HETATM 39 CB DTY A 4 20.046 24.153 21.023 1.00 0.00 C HETATM 40 CG DTY A 4 19.590 25.221 20.029 1.00 0.00 C HETATM 41 CD1 DTY A 4 20.422 26.273 19.729 1.00 0.00 C HETATM 42 CD2 DTY A 4 18.361 25.147 19.404 1.00 0.00 C HETATM 43 CE1 DTY A 4 20.047 27.226 18.822 1.00 0.00 C HETATM 44 CE2 DTY A 4 17.989 26.105 18.493 1.00 0.00 C HETATM 45 CZ DTY A 4 18.831 27.151 18.197 1.00 0.00 C HETATM 46 OH DTY A 4 18.457 28.108 17.274 1.00 0.00 O HETATM 0 HH DTY A 4 17.564 27.898 16.928 1.00 0.00 H new HETATM 0 HE2 DTY A 4 17.019 26.036 18.001 1.00 0.00 H new HETATM 0 HE1 DTY A 4 20.722 28.052 18.595 1.00 0.00 H new HETATM 0 HD2 DTY A 4 17.683 24.325 19.635 1.00 0.00 H new HETATM 0 HD1 DTY A 4 21.392 26.349 20.220 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.214 23.537 21.364 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.500 24.594 21.910 1.00 0.00 H new HETATM 0 HA DTY A 4 21.714 23.651 19.327 1.00 0.00 H new ATOM 56 N ASN A 5 23.124 22.122 20.647 1.00 0.00 N ATOM 57 CA ASN A 5 24.402 21.828 21.348 1.00 0.00 C ATOM 58 C ASN A 5 25.452 22.032 20.261 1.00 0.00 C ATOM 59 O ASN A 5 25.219 21.567 19.148 1.00 0.00 O ATOM 60 CB ASN A 5 24.499 20.382 21.818 1.00 0.00 C ATOM 61 CG ASN A 5 25.613 20.238 22.859 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.835 21.094 23.681 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.352 19.163 22.875 1.00 0.00 N ATOM 0 H ASN A 5 22.901 21.481 19.886 1.00 0.00 H new ATOM 0 HA ASN A 5 24.511 22.453 22.234 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.548 20.067 22.247 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.698 19.728 20.969 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.093 19.064 23.569 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.189 18.422 22.193 1.00 0.00 H new ATOM 70 N PRO A 6 26.562 22.671 20.521 1.00 0.00 N ATOM 71 CA PRO A 6 27.496 23.024 19.430 1.00 0.00 C ATOM 72 C PRO A 6 28.090 21.787 18.772 1.00 0.00 C ATOM 73 O PRO A 6 28.670 21.835 17.704 1.00 0.00 O ATOM 74 CB PRO A 6 28.550 23.878 20.070 1.00 0.00 C ATOM 75 CG PRO A 6 28.147 24.103 21.567 1.00 0.00 C ATOM 76 CD PRO A 6 27.002 23.127 21.872 1.00 0.00 C ATOM 0 HA PRO A 6 26.988 23.555 18.625 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.524 23.393 20.006 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.635 24.832 19.550 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.995 23.921 22.227 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.830 25.133 21.731 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.339 22.293 22.487 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.192 23.615 22.414 1.00 0.00 H new ATOM 84 N LYS A 7 27.901 20.706 19.465 1.00 0.00 N ATOM 85 CA LYS A 7 28.420 19.397 18.971 1.00 0.00 C ATOM 86 C LYS A 7 27.307 18.616 18.259 1.00 0.00 C ATOM 87 O LYS A 7 27.448 17.429 18.058 1.00 0.00 O ATOM 88 CB LYS A 7 28.955 18.565 20.182 1.00 0.00 C ATOM 89 CG LYS A 7 30.143 19.269 20.921 1.00 0.00 C ATOM 90 CD LYS A 7 30.321 18.596 22.334 1.00 0.00 C ATOM 91 CE LYS A 7 31.801 18.260 22.656 1.00 0.00 C ATOM 92 NZ LYS A 7 32.636 19.504 22.676 1.00 0.00 N ATOM 0 H LYS A 7 27.408 20.667 20.357 1.00 0.00 H new ATOM 0 HA LYS A 7 29.228 19.578 18.262 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.142 18.395 20.888 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.280 17.586 19.830 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.060 19.176 20.339 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.942 20.335 21.031 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.929 19.263 23.102 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.728 17.682 22.374 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.863 17.759 23.622 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.192 17.566 21.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.612 19.263 22.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.633 19.939 21.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.244 20.174 23.367 1.00 0.00 H new HETATM 106 N CY3 A 8 26.239 19.284 17.913 1.00 0.00 N HETATM 107 CA CY3 A 8 25.111 18.583 17.205 1.00 0.00 C HETATM 108 C CY3 A 8 25.357 18.696 15.683 1.00 0.00 C HETATM 109 O CY3 A 8 26.299 18.149 15.155 1.00 0.00 O HETATM 110 CB CY3 A 8 23.765 19.240 17.602 1.00 0.00 C HETATM 111 SG CY3 A 8 23.226 19.059 19.318 1.00 0.00 S HETATM 112 N1 CY3 A 8 24.560 19.398 14.945 1.00 0.00 N HETATM 0 HN12 CY3 A 8 24.726 19.470 13.941 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 23.766 19.879 15.367 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.832 20.305 17.380 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 22.987 18.829 16.959 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.067 17.531 17.487 1.00 0.00 H new TER 119 CY3 A 8