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+ 180:sc= 0 (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= -0.371 X(o=-0.37,f=-0.031) USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0956) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.053 15.014 22.987 1.00 0.00 N ATOM 2 CA GLY A 1 19.250 16.179 23.420 1.00 0.00 C ATOM 3 C GLY A 1 19.638 17.411 22.606 1.00 0.00 C ATOM 4 O GLY A 1 20.291 18.310 23.104 1.00 0.00 O ATOM 0 H1 GLY A 1 19.783 14.179 23.546 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.878 14.827 21.979 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.063 15.215 23.132 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.188 15.968 23.292 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.411 16.368 24.481 1.00 0.00 H new ATOM 10 N CYS A 2 19.238 17.427 21.365 1.00 0.00 N ATOM 11 CA CYS A 2 19.521 18.555 20.417 1.00 0.00 C ATOM 12 C CYS A 2 18.103 18.737 19.782 1.00 0.00 C ATOM 13 O CYS A 2 17.320 17.817 19.943 1.00 0.00 O ATOM 14 CB CYS A 2 20.596 18.106 19.380 1.00 0.00 C ATOM 15 SG CYS A 2 22.220 18.835 19.707 1.00 0.00 S ATOM 0 H CYS A 2 18.700 16.669 20.946 1.00 0.00 H new ATOM 0 HA CYS A 2 19.923 19.470 20.852 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.679 17.019 19.395 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.270 18.387 18.379 1.00 0.00 H new HETATM 20 N HYP A 3 17.786 19.827 19.108 1.00 0.00 N HETATM 21 CA HYP A 3 18.711 20.909 18.654 1.00 0.00 C HETATM 22 C HYP A 3 19.408 21.659 19.800 1.00 0.00 C HETATM 23 O HYP A 3 19.054 21.539 20.955 1.00 0.00 O HETATM 24 CB HYP A 3 17.849 21.829 17.790 1.00 0.00 C HETATM 25 CG HYP A 3 16.500 21.052 17.553 1.00 0.00 C HETATM 26 CD HYP A 3 16.368 20.068 18.717 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.745 20.231 16.423 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.870 19.147 18.414 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.788 20.489 19.538 1.00 0.00 H new HETATM 0 HG HYP A 3 15.641 21.715 17.449 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.941 19.711 16.216 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.670 22.781 18.290 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.343 22.054 16.844 1.00 0.00 H new HETATM 0 HA HYP A 3 19.549 20.489 18.098 1.00 0.00 H new HETATM 35 N DTY A 4 20.398 22.417 19.400 1.00 0.00 N HETATM 36 CA DTY A 4 21.294 23.281 20.254 1.00 0.00 C HETATM 37 C DTY A 4 22.586 22.910 20.948 1.00 0.00 C HETATM 38 O DTY A 4 23.078 23.637 21.801 1.00 0.00 O HETATM 39 CB DTY A 4 20.373 24.138 21.276 1.00 0.00 C HETATM 40 CG DTY A 4 20.394 25.585 20.744 1.00 0.00 C HETATM 41 CD1 DTY A 4 21.294 26.486 21.288 1.00 0.00 C HETATM 42 CD2 DTY A 4 19.551 26.021 19.750 1.00 0.00 C HETATM 43 CE1 DTY A 4 21.345 27.796 20.844 1.00 0.00 C HETATM 44 CE2 DTY A 4 19.606 27.341 19.300 1.00 0.00 C HETATM 45 CZ DTY A 4 20.511 28.244 19.852 1.00 0.00 C HETATM 46 OH DTY A 4 20.604 29.571 19.426 1.00 0.00 O HETATM 0 HH DTY A 4 19.948 29.734 18.717 1.00 0.00 H new HETATM 0 HE2 DTY A 4 18.933 27.669 18.508 1.00 0.00 H new HETATM 0 HE1 DTY A 4 22.062 28.485 21.291 1.00 0.00 H new HETATM 0 HD2 DTY A 4 18.833 25.330 19.309 1.00 0.00 H new HETATM 0 HD1 DTY A 4 21.972 26.159 22.077 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.356 23.747 21.308 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.765 24.089 22.292 1.00 0.00 H new HETATM 0 HA DTY A 4 21.793 23.749 19.405 1.00 0.00 H new ATOM 56 N ASN A 5 23.126 21.786 20.572 1.00 0.00 N ATOM 57 CA ASN A 5 24.400 21.340 21.199 1.00 0.00 C ATOM 58 C ASN A 5 25.397 21.743 20.142 1.00 0.00 C ATOM 59 O ASN A 5 25.267 21.277 19.025 1.00 0.00 O ATOM 60 CB ASN A 5 24.513 19.840 21.355 1.00 0.00 C ATOM 61 CG ASN A 5 25.795 19.481 22.091 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.979 19.815 23.236 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.731 18.793 21.498 1.00 0.00 N ATOM 0 H ASN A 5 22.744 21.160 19.863 1.00 0.00 H new ATOM 0 HA ASN A 5 24.518 21.757 22.199 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.652 19.459 21.904 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.503 19.364 20.375 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.585 18.554 22.002 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.609 18.494 20.530 1.00 0.00 H new ATOM 70 N PRO A 6 26.356 22.575 20.447 1.00 0.00 N ATOM 71 CA PRO A 6 27.153 23.209 19.362 1.00 0.00 C ATOM 72 C PRO A 6 28.096 22.256 18.678 1.00 0.00 C ATOM 73 O PRO A 6 28.849 22.579 17.778 1.00 0.00 O ATOM 74 CB PRO A 6 27.871 24.340 20.035 1.00 0.00 C ATOM 75 CG PRO A 6 27.739 24.143 21.585 1.00 0.00 C ATOM 76 CD PRO A 6 26.764 22.970 21.826 1.00 0.00 C ATOM 0 HA PRO A 6 26.513 23.551 18.549 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.920 24.354 19.741 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.443 25.296 19.734 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.712 23.929 22.028 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.367 25.053 22.056 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.247 22.148 22.354 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.908 23.276 22.427 1.00 0.00 H new ATOM 84 N LYS A 7 28.001 21.059 19.154 1.00 0.00 N ATOM 85 CA LYS A 7 28.851 19.969 18.597 1.00 0.00 C ATOM 86 C LYS A 7 27.981 18.939 17.903 1.00 0.00 C ATOM 87 O LYS A 7 28.493 17.922 17.481 1.00 0.00 O ATOM 88 CB LYS A 7 29.668 19.370 19.778 1.00 0.00 C ATOM 89 CG LYS A 7 30.944 20.274 20.027 1.00 0.00 C ATOM 90 CD LYS A 7 32.137 19.702 19.196 1.00 0.00 C ATOM 91 CE LYS A 7 33.107 20.801 18.659 1.00 0.00 C ATOM 92 NZ LYS A 7 33.464 21.801 19.708 1.00 0.00 N ATOM 0 H LYS A 7 27.372 20.779 19.907 1.00 0.00 H new ATOM 0 HA LYS A 7 29.543 20.341 17.842 1.00 0.00 H new ATOM 0 HB2 LYS A 7 29.054 19.327 20.678 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.969 18.348 19.549 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.740 21.304 19.734 1.00 0.00 H new ATOM 0 HG3 LYS A 7 31.195 20.288 21.088 1.00 0.00 H new ATOM 0 HD2 LYS A 7 32.699 19.004 19.816 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.743 19.134 18.354 1.00 0.00 H new ATOM 0 HE2 LYS A 7 34.016 20.329 18.285 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.643 21.312 17.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 34.186 22.451 19.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.617 22.342 19.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.838 21.309 20.544 1.00 0.00 H new HETATM 106 N CY3 A 8 26.711 19.237 17.773 1.00 0.00 N HETATM 107 CA CY3 A 8 25.810 18.244 17.096 1.00 0.00 C HETATM 108 C CY3 A 8 25.978 18.501 15.591 1.00 0.00 C HETATM 109 O CY3 A 8 26.424 19.551 15.164 1.00 0.00 O HETATM 110 CB CY3 A 8 24.308 18.465 17.511 1.00 0.00 C HETATM 111 SG CY3 A 8 23.680 17.630 19.001 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.637 17.576 14.753 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.743 17.732 13.751 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 25.262 16.691 15.095 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.156 19.536 17.644 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.685 18.156 16.672 1.00 0.00 H new HETATM 0 HA CY3 A 8 26.068 17.223 17.376 1.00 0.00 H new TER 119 CY3 A 8