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+ -140:sc= 0.218 (180deg=0.00214) 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= -0.876 K(o=-0.88,f=-12!) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.394) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.335 17.304 24.237 1.00 0.00 N ATOM 2 CA GLY A 1 20.351 16.574 22.942 1.00 0.00 C ATOM 3 C GLY A 1 20.322 17.666 21.881 1.00 0.00 C ATOM 4 O GLY A 1 20.807 18.751 22.149 1.00 0.00 O ATOM 0 H1 GLY A 1 20.978 16.836 24.907 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.646 18.285 24.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.370 17.302 24.625 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.243 15.954 22.848 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.491 15.911 22.851 1.00 0.00 H new ATOM 10 N CYS A 2 19.783 17.377 20.726 1.00 0.00 N ATOM 11 CA CYS A 2 19.708 18.385 19.622 1.00 0.00 C ATOM 12 C CYS A 2 18.189 18.532 19.382 1.00 0.00 C ATOM 13 O CYS A 2 17.489 17.556 19.602 1.00 0.00 O ATOM 14 CB CYS A 2 20.434 17.814 18.372 1.00 0.00 C ATOM 15 SG CYS A 2 22.110 17.163 18.618 1.00 0.00 S ATOM 0 H CYS A 2 19.383 16.467 20.495 1.00 0.00 H new ATOM 0 HA CYS A 2 20.180 19.342 19.847 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.818 17.016 17.958 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.483 18.601 17.620 1.00 0.00 H new HETATM 20 N HYP A 3 17.710 19.681 18.952 1.00 0.00 N HETATM 21 CA HYP A 3 18.502 20.910 18.641 1.00 0.00 C HETATM 22 C HYP A 3 19.158 21.494 19.882 1.00 0.00 C HETATM 23 O HYP A 3 18.728 21.219 20.985 1.00 0.00 O HETATM 24 CB HYP A 3 17.513 21.895 18.003 1.00 0.00 C HETATM 25 CG HYP A 3 16.129 21.170 17.927 1.00 0.00 C HETATM 26 CD HYP A 3 16.251 19.849 18.740 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.971 20.772 16.571 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.829 19.006 18.194 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.716 19.915 19.688 1.00 0.00 H new HETATM 0 HG HYP A 3 15.319 21.802 18.291 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.115 20.307 16.464 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.439 22.806 18.597 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.849 22.189 17.009 1.00 0.00 H new HETATM 0 HA HYP A 3 19.327 20.684 17.965 1.00 0.00 H new HETATM 35 N DTY A 4 20.180 22.273 19.639 1.00 0.00 N HETATM 36 CA DTY A 4 21.045 23.011 20.639 1.00 0.00 C HETATM 37 C DTY A 4 22.369 22.623 21.293 1.00 0.00 C HETATM 38 O DTY A 4 22.773 23.236 22.263 1.00 0.00 O HETATM 39 CB DTY A 4 20.090 23.612 21.795 1.00 0.00 C HETATM 40 CG DTY A 4 20.028 25.107 21.489 1.00 0.00 C HETATM 41 CD1 DTY A 4 21.154 25.861 21.725 1.00 0.00 C HETATM 42 CD2 DTY A 4 18.913 25.743 20.978 1.00 0.00 C HETATM 43 CE1 DTY A 4 21.183 27.205 21.461 1.00 0.00 C HETATM 44 CE2 DTY A 4 18.938 27.095 20.710 1.00 0.00 C HETATM 45 CZ DTY A 4 20.081 27.844 20.958 1.00 0.00 C HETATM 46 OH DTY A 4 20.112 29.193 20.703 1.00 0.00 O HETATM 0 HH DTY A 4 19.244 29.479 20.348 1.00 0.00 H new HETATM 0 HE2 DTY A 4 18.053 27.581 20.300 1.00 0.00 H new HETATM 0 HE1 DTY A 4 22.094 27.772 21.653 1.00 0.00 H new HETATM 0 HD2 DTY A 4 18.006 25.171 20.785 1.00 0.00 H new HETATM 0 HD1 DTY A 4 22.043 25.378 22.131 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.099 23.159 21.769 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.500 23.425 22.788 1.00 0.00 H new HETATM 0 HA DTY A 4 21.521 23.606 19.860 1.00 0.00 H new ATOM 56 N ASN A 5 23.022 21.619 20.789 1.00 0.00 N ATOM 57 CA ASN A 5 24.322 21.228 21.399 1.00 0.00 C ATOM 58 C ASN A 5 25.339 21.613 20.306 1.00 0.00 C ATOM 59 O ASN A 5 25.207 21.172 19.181 1.00 0.00 O ATOM 60 CB ASN A 5 24.400 19.708 21.674 1.00 0.00 C ATOM 61 CG ASN A 5 25.820 19.141 21.558 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.810 19.787 21.828 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.003 17.918 21.185 1.00 0.00 N ATOM 0 H ASN A 5 22.720 21.058 19.993 1.00 0.00 H new ATOM 0 HA ASN A 5 24.489 21.710 22.362 1.00 0.00 H new ATOM 0 HB2 ASN A 5 24.017 19.507 22.674 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.749 19.185 20.973 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.948 17.538 21.129 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.203 17.332 20.947 1.00 0.00 H new ATOM 70 N PRO A 6 26.321 22.412 20.627 1.00 0.00 N ATOM 71 CA PRO A 6 27.261 22.957 19.609 1.00 0.00 C ATOM 72 C PRO A 6 27.999 21.895 18.830 1.00 0.00 C ATOM 73 O PRO A 6 28.576 22.152 17.796 1.00 0.00 O ATOM 74 CB PRO A 6 28.200 23.849 20.377 1.00 0.00 C ATOM 75 CG PRO A 6 27.655 23.985 21.840 1.00 0.00 C ATOM 76 CD PRO A 6 26.616 22.866 22.022 1.00 0.00 C ATOM 0 HA PRO A 6 26.714 23.500 18.838 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.205 23.428 20.383 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.267 24.828 19.903 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.462 23.887 22.566 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.203 24.964 21.996 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.009 22.052 22.631 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.718 23.232 22.520 1.00 0.00 H new ATOM 84 N LYS A 7 27.945 20.727 19.382 1.00 0.00 N ATOM 85 CA LYS A 7 28.626 19.562 18.749 1.00 0.00 C ATOM 86 C LYS A 7 27.621 18.733 17.930 1.00 0.00 C ATOM 87 O LYS A 7 27.900 17.597 17.586 1.00 0.00 O ATOM 88 CB LYS A 7 29.282 18.687 19.867 1.00 0.00 C ATOM 89 CG LYS A 7 29.963 19.588 20.967 1.00 0.00 C ATOM 90 CD LYS A 7 30.852 18.684 21.874 1.00 0.00 C ATOM 91 CE LYS A 7 31.040 19.283 23.297 1.00 0.00 C ATOM 92 NZ LYS A 7 31.189 20.764 23.239 1.00 0.00 N ATOM 0 H LYS A 7 27.456 20.520 20.253 1.00 0.00 H new ATOM 0 HA LYS A 7 29.400 19.917 18.068 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.524 18.054 20.329 1.00 0.00 H new ATOM 0 HB3 LYS A 7 30.025 18.024 19.425 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.568 20.364 20.498 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.204 20.093 21.565 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.399 17.696 21.955 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.827 18.550 21.406 1.00 0.00 H new ATOM 0 HE2 LYS A 7 30.184 19.024 23.920 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.920 18.844 23.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 31.609 21.106 24.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.807 21.020 22.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 30.255 21.202 23.107 1.00 0.00 H new HETATM 106 N CY3 A 8 26.482 19.297 17.624 1.00 0.00 N HETATM 107 CA CY3 A 8 25.454 18.538 16.825 1.00 0.00 C HETATM 108 C CY3 A 8 25.802 18.771 15.350 1.00 0.00 C HETATM 109 O CY3 A 8 25.040 19.325 14.575 1.00 0.00 O HETATM 110 CB CY3 A 8 24.021 19.077 17.132 1.00 0.00 C HETATM 111 SG CY3 A 8 23.309 18.776 18.771 1.00 0.00 S HETATM 112 N1 CY3 A 8 26.949 18.356 14.913 1.00 0.00 N HETATM 0 HN12 CY3 A 8 27.204 18.499 13.936 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.596 17.887 15.546 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.032 20.155 16.969 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.342 18.650 16.394 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.463 17.477 17.074 1.00 0.00 H new TER 119 CY3 A 8