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+ -108:sc= 0.178 (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= -0.426 K(o=-0.43,f=-3.9!) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0014 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.319 15.793 24.300 1.00 0.00 N ATOM 2 CA GLY A 1 19.547 15.845 23.028 1.00 0.00 C ATOM 3 C GLY A 1 19.786 17.220 22.385 1.00 0.00 C ATOM 4 O GLY A 1 20.240 18.120 23.066 1.00 0.00 O ATOM 0 H1 GLY A 1 21.134 15.157 24.186 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.656 16.747 24.541 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.707 15.439 25.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.866 15.049 22.355 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.485 15.693 23.220 1.00 0.00 H new ATOM 10 N CYS A 2 19.502 17.307 21.113 1.00 0.00 N ATOM 11 CA CYS A 2 19.646 18.536 20.252 1.00 0.00 C ATOM 12 C CYS A 2 18.228 18.591 19.606 1.00 0.00 C ATOM 13 O CYS A 2 17.558 17.577 19.687 1.00 0.00 O ATOM 14 CB CYS A 2 20.752 18.289 19.196 1.00 0.00 C ATOM 15 SG CYS A 2 22.447 18.670 19.710 1.00 0.00 S ATOM 0 H CYS A 2 19.145 16.508 20.589 1.00 0.00 H new ATOM 0 HA CYS A 2 19.930 19.455 20.765 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.712 17.242 18.896 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.520 18.883 18.312 1.00 0.00 H new HETATM 20 N HYP A 3 17.763 19.657 18.993 1.00 0.00 N HETATM 21 CA HYP A 3 18.542 20.865 18.589 1.00 0.00 C HETATM 22 C HYP A 3 19.203 21.639 19.756 1.00 0.00 C HETATM 23 O HYP A 3 18.814 21.497 20.900 1.00 0.00 O HETATM 24 CB HYP A 3 17.544 21.763 17.796 1.00 0.00 C HETATM 25 CG HYP A 3 16.199 20.969 17.680 1.00 0.00 C HETATM 26 CD HYP A 3 16.325 19.720 18.611 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.137 20.469 16.353 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.015 18.812 18.094 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.689 19.819 19.490 1.00 0.00 H new HETATM 0 HG HYP A 3 15.339 21.588 17.935 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.308 19.961 16.233 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.388 22.711 18.310 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.939 21.997 16.808 1.00 0.00 H new HETATM 0 HA HYP A 3 19.397 20.555 17.989 1.00 0.00 H new HETATM 35 N DTY A 4 20.188 22.415 19.370 1.00 0.00 N HETATM 36 CA DTY A 4 21.073 23.310 20.196 1.00 0.00 C HETATM 37 C DTY A 4 22.373 23.077 20.951 1.00 0.00 C HETATM 38 O DTY A 4 22.732 23.853 21.829 1.00 0.00 O HETATM 39 CB DTY A 4 20.091 24.169 21.148 1.00 0.00 C HETATM 40 CG DTY A 4 20.132 25.552 20.474 1.00 0.00 C HETATM 41 CD1 DTY A 4 19.090 25.978 19.669 1.00 0.00 C HETATM 42 CD2 DTY A 4 21.229 26.380 20.656 1.00 0.00 C HETATM 43 CE1 DTY A 4 19.148 27.208 19.057 1.00 0.00 C HETATM 44 CE2 DTY A 4 21.277 27.607 20.038 1.00 0.00 C HETATM 45 CZ DTY A 4 20.238 28.034 19.241 1.00 0.00 C HETATM 46 OH DTY A 4 20.305 29.273 18.636 1.00 0.00 O HETATM 0 HH DTY A 4 21.146 29.712 18.883 1.00 0.00 H new HETATM 0 HE2 DTY A 4 22.146 28.249 20.180 1.00 0.00 H new HETATM 0 HE1 DTY A 4 18.325 27.534 18.421 1.00 0.00 H new HETATM 0 HD2 DTY A 4 22.055 26.058 21.290 1.00 0.00 H new HETATM 0 HD1 DTY A 4 18.221 25.337 19.520 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.082 23.756 21.174 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.447 24.205 22.177 1.00 0.00 H new HETATM 0 HA DTY A 4 21.627 23.660 19.325 1.00 0.00 H new ATOM 56 N ASN A 5 23.055 22.008 20.626 1.00 0.00 N ATOM 57 CA ASN A 5 24.362 21.765 21.338 1.00 0.00 C ATOM 58 C ASN A 5 25.466 21.864 20.280 1.00 0.00 C ATOM 59 O ASN A 5 25.322 21.248 19.243 1.00 0.00 O ATOM 60 CB ASN A 5 24.456 20.368 21.977 1.00 0.00 C ATOM 61 CG ASN A 5 25.141 20.465 23.351 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.227 21.532 23.924 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.634 19.420 23.928 1.00 0.00 N ATOM 0 H ASN A 5 22.785 21.314 19.929 1.00 0.00 H new ATOM 0 HA ASN A 5 24.453 22.497 22.140 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.459 19.941 22.087 1.00 0.00 H new ATOM 0 HB3 ASN A 5 25.019 19.698 21.327 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.081 19.505 24.841 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.577 18.510 23.471 1.00 0.00 H new ATOM 70 N PRO A 6 26.533 22.581 20.517 1.00 0.00 N ATOM 71 CA PRO A 6 27.455 23.006 19.426 1.00 0.00 C ATOM 72 C PRO A 6 28.325 21.884 18.856 1.00 0.00 C ATOM 73 O PRO A 6 29.263 22.078 18.099 1.00 0.00 O ATOM 74 CB PRO A 6 28.278 24.095 20.033 1.00 0.00 C ATOM 75 CG PRO A 6 28.041 24.095 21.574 1.00 0.00 C ATOM 76 CD PRO A 6 26.948 23.061 21.868 1.00 0.00 C ATOM 0 HA PRO A 6 26.886 23.335 18.556 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.334 23.939 19.812 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.002 25.060 19.608 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.960 23.844 22.104 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.736 25.084 21.916 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.326 22.244 22.483 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.112 23.506 22.408 1.00 0.00 H new ATOM 84 N LYS A 7 27.952 20.733 19.304 1.00 0.00 N ATOM 85 CA LYS A 7 28.633 19.465 18.914 1.00 0.00 C ATOM 86 C LYS A 7 27.751 18.705 17.910 1.00 0.00 C ATOM 87 O LYS A 7 28.152 17.667 17.412 1.00 0.00 O ATOM 88 CB LYS A 7 28.865 18.616 20.205 1.00 0.00 C ATOM 89 CG LYS A 7 30.187 19.029 20.971 1.00 0.00 C ATOM 90 CD LYS A 7 30.216 20.553 21.342 1.00 0.00 C ATOM 91 CE LYS A 7 31.471 20.888 22.190 1.00 0.00 C ATOM 92 NZ LYS A 7 31.413 20.242 23.538 1.00 0.00 N ATOM 0 H LYS A 7 27.173 20.605 19.950 1.00 0.00 H new ATOM 0 HA LYS A 7 29.593 19.669 18.441 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.011 18.733 20.872 1.00 0.00 H new ATOM 0 HB3 LYS A 7 28.918 17.561 19.938 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.276 18.435 21.881 1.00 0.00 H new ATOM 0 HG3 LYS A 7 31.051 18.793 20.350 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.215 21.154 20.432 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.315 20.814 21.898 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.366 20.555 21.664 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.554 21.969 22.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.143 20.655 24.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.475 20.401 23.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.580 19.220 23.441 1.00 0.00 H new HETATM 106 N CY3 A 8 26.586 19.229 17.634 1.00 0.00 N HETATM 107 CA CY3 A 8 25.655 18.566 16.665 1.00 0.00 C HETATM 108 C CY3 A 8 25.902 19.122 15.245 1.00 0.00 C HETATM 109 O CY3 A 8 26.798 19.909 15.000 1.00 0.00 O HETATM 110 CB CY3 A 8 24.196 18.825 17.146 1.00 0.00 C HETATM 111 SG CY3 A 8 23.599 17.657 18.395 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.140 18.747 14.270 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.298 19.111 13.330 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 24.381 18.088 14.441 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.135 19.835 17.552 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.530 18.787 16.284 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.827 17.490 16.625 1.00 0.00 H new TER 119 CY3 A 8