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+ 149:sc= 0.188 (180deg=0.0096) 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= -1.49 K(o=-1.5,f=-3.7!) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0375 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.764 15.537 23.077 1.00 0.00 N ATOM 2 CA GLY A 1 20.343 15.868 22.769 1.00 0.00 C ATOM 3 C GLY A 1 20.433 17.141 21.931 1.00 0.00 C ATOM 4 O GLY A 1 21.317 17.934 22.195 1.00 0.00 O ATOM 0 H1 GLY A 1 21.818 15.063 24.001 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.141 14.906 22.341 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.326 16.412 23.104 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.856 15.062 22.220 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.765 16.029 23.679 1.00 0.00 H new ATOM 10 N CYS A 2 19.553 17.300 20.980 1.00 0.00 N ATOM 11 CA CYS A 2 19.538 18.501 20.093 1.00 0.00 C ATOM 12 C CYS A 2 18.051 18.896 19.924 1.00 0.00 C ATOM 13 O CYS A 2 17.234 18.211 20.514 1.00 0.00 O ATOM 14 CB CYS A 2 20.226 18.048 18.792 1.00 0.00 C ATOM 15 SG CYS A 2 21.940 17.526 19.008 1.00 0.00 S ATOM 0 H CYS A 2 18.818 16.623 20.774 1.00 0.00 H new ATOM 0 HA CYS A 2 20.063 19.380 20.468 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.658 17.223 18.361 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.195 18.867 18.073 1.00 0.00 H new HETATM 20 N HYP A 3 17.681 19.914 19.169 1.00 0.00 N HETATM 21 CA HYP A 3 18.583 20.953 18.562 1.00 0.00 C HETATM 22 C HYP A 3 19.467 21.709 19.606 1.00 0.00 C HETATM 23 O HYP A 3 19.429 21.475 20.801 1.00 0.00 O HETATM 24 CB HYP A 3 17.639 21.928 17.803 1.00 0.00 C HETATM 25 CG HYP A 3 16.210 21.265 17.809 1.00 0.00 C HETATM 26 CD HYP A 3 16.240 20.128 18.848 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.076 20.659 16.525 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.789 19.220 18.448 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.676 20.398 19.741 1.00 0.00 H new HETATM 0 HG HYP A 3 15.413 21.975 18.029 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.201 20.222 16.459 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.616 22.903 18.290 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.987 22.089 16.783 1.00 0.00 H new HETATM 0 HA HYP A 3 19.309 20.478 17.902 1.00 0.00 H new HETATM 35 N DTY A 4 20.247 22.639 19.093 1.00 0.00 N HETATM 36 CA DTY A 4 21.215 23.528 19.819 1.00 0.00 C HETATM 37 C DTY A 4 22.410 23.221 20.721 1.00 0.00 C HETATM 38 O DTY A 4 22.747 23.972 21.628 1.00 0.00 O HETATM 39 CB DTY A 4 20.363 24.706 20.499 1.00 0.00 C HETATM 40 CG DTY A 4 20.619 25.958 19.666 1.00 0.00 C HETATM 41 CD1 DTY A 4 19.683 26.490 18.789 1.00 0.00 C HETATM 42 CD2 DTY A 4 21.843 26.614 19.792 1.00 0.00 C HETATM 43 CE1 DTY A 4 19.970 27.630 18.062 1.00 0.00 C HETATM 44 CE2 DTY A 4 22.123 27.754 19.054 1.00 0.00 C HETATM 45 CZ DTY A 4 21.191 28.270 18.173 1.00 0.00 C HETATM 46 OH DTY A 4 21.482 29.412 17.450 1.00 0.00 O HETATM 0 HH DTY A 4 22.389 29.714 17.666 1.00 0.00 H new HETATM 0 HE2 DTY A 4 23.088 28.248 19.170 1.00 0.00 H new HETATM 0 HE1 DTY A 4 19.217 28.034 17.386 1.00 0.00 H new HETATM 0 HD2 DTY A 4 22.592 26.224 20.482 1.00 0.00 H new HETATM 0 HD1 DTY A 4 18.714 26.005 18.673 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.301 24.459 20.513 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.669 24.859 21.534 1.00 0.00 H new HETATM 0 HA DTY A 4 21.862 23.625 18.947 1.00 0.00 H new ATOM 56 N ASN A 5 23.016 22.092 20.445 1.00 0.00 N ATOM 57 CA ASN A 5 24.207 21.677 21.259 1.00 0.00 C ATOM 58 C ASN A 5 25.351 21.905 20.306 1.00 0.00 C ATOM 59 O ASN A 5 25.246 21.511 19.167 1.00 0.00 O ATOM 60 CB ASN A 5 24.197 20.175 21.630 1.00 0.00 C ATOM 61 CG ASN A 5 25.244 19.888 22.683 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.443 20.651 23.617 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.948 18.812 22.596 1.00 0.00 N ATOM 0 H ASN A 5 22.745 21.447 19.703 1.00 0.00 H new ATOM 0 HA ASN A 5 24.248 22.224 22.201 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.212 19.891 22.000 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.390 19.573 20.742 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.658 18.609 23.300 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.796 18.164 21.823 1.00 0.00 H new ATOM 70 N PRO A 6 26.427 22.515 20.725 1.00 0.00 N ATOM 71 CA PRO A 6 27.420 23.000 19.732 1.00 0.00 C ATOM 72 C PRO A 6 28.139 21.860 19.022 1.00 0.00 C ATOM 73 O PRO A 6 28.930 22.060 18.113 1.00 0.00 O ATOM 74 CB PRO A 6 28.375 23.873 20.514 1.00 0.00 C ATOM 75 CG PRO A 6 28.019 23.718 22.034 1.00 0.00 C ATOM 76 CD PRO A 6 26.787 22.795 22.137 1.00 0.00 C ATOM 0 HA PRO A 6 26.934 23.555 18.929 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.407 23.574 20.329 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.285 24.914 20.203 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.861 23.295 22.582 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.806 24.691 22.478 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.020 21.878 22.679 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.968 23.280 22.669 1.00 0.00 H new ATOM 84 N LYS A 7 27.807 20.706 19.521 1.00 0.00 N ATOM 85 CA LYS A 7 28.369 19.434 18.999 1.00 0.00 C ATOM 86 C LYS A 7 27.206 18.612 18.420 1.00 0.00 C ATOM 87 O LYS A 7 27.237 17.392 18.443 1.00 0.00 O ATOM 88 CB LYS A 7 29.066 18.670 20.151 1.00 0.00 C ATOM 89 CG LYS A 7 30.232 19.524 20.808 1.00 0.00 C ATOM 90 CD LYS A 7 30.155 19.368 22.345 1.00 0.00 C ATOM 91 CE LYS A 7 31.407 19.983 23.075 1.00 0.00 C ATOM 92 NZ LYS A 7 32.658 19.298 22.641 1.00 0.00 N ATOM 0 H LYS A 7 27.150 20.589 20.292 1.00 0.00 H new ATOM 0 HA LYS A 7 29.110 19.620 18.221 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.331 18.413 20.913 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.472 17.733 19.771 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.201 19.185 20.442 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.135 20.573 20.529 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.250 19.852 22.712 1.00 0.00 H new ATOM 0 HD3 LYS A 7 30.075 18.310 22.596 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.475 21.049 22.856 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.289 19.886 24.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.428 19.530 23.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.506 18.269 22.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.915 19.617 21.685 1.00 0.00 H new HETATM 106 N CY3 A 8 26.212 19.290 17.913 1.00 0.00 N HETATM 107 CA CY3 A 8 25.036 18.559 17.327 1.00 0.00 C HETATM 108 C CY3 A 8 25.370 18.328 15.844 1.00 0.00 C HETATM 109 O CY3 A 8 24.738 18.848 14.936 1.00 0.00 O HETATM 110 CB CY3 A 8 23.751 19.410 17.460 1.00 0.00 C HETATM 111 SG CY3 A 8 22.888 19.308 19.045 1.00 0.00 S HETATM 112 N1 CY3 A 8 26.363 17.548 15.550 1.00 0.00 N HETATM 0 HN12 CY3 A 8 26.606 17.378 14.574 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 26.901 17.105 16.295 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.010 20.453 17.277 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.059 19.111 16.673 1.00 0.00 H new HETATM 0 HA CY3 A 8 24.857 17.618 17.846 1.00 0.00 H new TER 119 CY3 A 8