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+ 156:sc= 0.112 (180deg=0.0115) 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= -0.804 K(o=-0.8,f=-1.5!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.642 15.690 23.606 1.00 0.00 N ATOM 2 CA GLY A 1 19.355 16.090 23.007 1.00 0.00 C ATOM 3 C GLY A 1 19.794 17.237 22.146 1.00 0.00 C ATOM 4 O GLY A 1 20.466 18.119 22.626 1.00 0.00 O ATOM 0 H1 GLY A 1 20.468 15.196 24.505 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.146 15.055 22.954 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.221 16.536 23.782 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.901 15.287 22.426 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.625 16.392 23.758 1.00 0.00 H new ATOM 10 N CYS A 2 19.414 17.191 20.907 1.00 0.00 N ATOM 11 CA CYS A 2 19.771 18.254 19.907 1.00 0.00 C ATOM 12 C CYS A 2 18.357 18.564 19.318 1.00 0.00 C ATOM 13 O CYS A 2 17.497 17.718 19.444 1.00 0.00 O ATOM 14 CB CYS A 2 20.687 17.602 18.909 1.00 0.00 C ATOM 15 SG CYS A 2 22.297 17.139 19.584 1.00 0.00 S ATOM 0 H CYS A 2 18.848 16.435 20.521 1.00 0.00 H new ATOM 0 HA CYS A 2 20.278 19.151 20.264 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.201 16.711 18.513 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.838 18.282 18.071 1.00 0.00 H new HETATM 20 N HYP A 3 18.140 19.709 18.735 1.00 0.00 N HETATM 21 CA HYP A 3 19.159 20.726 18.517 1.00 0.00 C HETATM 22 C HYP A 3 19.659 21.368 19.828 1.00 0.00 C HETATM 23 O HYP A 3 19.355 21.091 20.982 1.00 0.00 O HETATM 24 CB HYP A 3 18.497 21.780 17.537 1.00 0.00 C HETATM 25 CG HYP A 3 17.002 21.588 17.785 1.00 0.00 C HETATM 26 CD HYP A 3 16.793 20.133 18.223 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.414 21.818 16.523 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.468 19.509 17.391 1.00 0.00 H new HETATM 0 HD22 HYP A 3 16.029 20.055 18.997 1.00 0.00 H new HETATM 0 HG HYP A 3 16.580 22.242 18.549 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.442 21.712 16.591 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.816 22.797 17.763 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.762 21.586 16.498 1.00 0.00 H new HETATM 0 HA HYP A 3 20.060 20.291 18.085 1.00 0.00 H new HETATM 35 N DTY A 4 20.511 22.313 19.480 1.00 0.00 N HETATM 36 CA DTY A 4 21.294 23.305 20.311 1.00 0.00 C HETATM 37 C DTY A 4 22.523 23.160 21.219 1.00 0.00 C HETATM 38 O DTY A 4 22.703 23.882 22.180 1.00 0.00 O HETATM 39 CB DTY A 4 20.170 24.181 20.999 1.00 0.00 C HETATM 40 CG DTY A 4 19.890 25.009 19.764 1.00 0.00 C HETATM 41 CD1 DTY A 4 18.818 24.908 18.935 1.00 0.00 C HETATM 42 CD2 DTY A 4 20.862 25.943 19.409 1.00 0.00 C HETATM 43 CE1 DTY A 4 18.662 25.665 17.754 1.00 0.00 C HETATM 44 CE2 DTY A 4 20.753 26.712 18.254 1.00 0.00 C HETATM 45 CZ DTY A 4 19.669 26.583 17.420 1.00 0.00 C HETATM 46 OH DTY A 4 19.517 27.277 16.232 1.00 0.00 O HETATM 0 HH DTY A 4 20.276 27.885 16.109 1.00 0.00 H new HETATM 0 HE2 DTY A 4 21.539 27.426 18.008 1.00 0.00 H new HETATM 0 HE1 DTY A 4 17.784 25.540 17.120 1.00 0.00 H new HETATM 0 HD2 DTY A 4 21.731 26.075 20.054 1.00 0.00 H new HETATM 0 HD1 DTY A 4 18.032 24.200 19.198 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.313 23.604 21.345 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.525 24.764 21.848 1.00 0.00 H new HETATM 0 HA DTY A 4 21.989 23.625 19.535 1.00 0.00 H new ATOM 56 N ASN A 5 23.287 22.153 20.859 1.00 0.00 N ATOM 57 CA ASN A 5 24.542 21.918 21.623 1.00 0.00 C ATOM 58 C ASN A 5 25.519 21.963 20.452 1.00 0.00 C ATOM 59 O ASN A 5 25.309 21.251 19.489 1.00 0.00 O ATOM 60 CB ASN A 5 24.685 20.554 22.238 1.00 0.00 C ATOM 61 CG ASN A 5 25.787 20.689 23.314 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.705 21.565 24.154 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.773 19.862 23.357 1.00 0.00 N ATOM 0 H ASN A 5 23.100 21.506 20.093 1.00 0.00 H new ATOM 0 HA ASN A 5 24.646 22.609 22.460 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.745 20.224 22.681 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.961 19.814 21.487 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.476 19.945 24.091 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.851 19.124 22.657 1.00 0.00 H new ATOM 70 N PRO A 6 26.579 22.727 20.497 1.00 0.00 N ATOM 71 CA PRO A 6 27.285 23.202 19.247 1.00 0.00 C ATOM 72 C PRO A 6 28.044 22.063 18.557 1.00 0.00 C ATOM 73 O PRO A 6 28.767 22.252 17.588 1.00 0.00 O ATOM 74 CB PRO A 6 28.167 24.307 19.696 1.00 0.00 C ATOM 75 CG PRO A 6 28.353 24.152 21.231 1.00 0.00 C ATOM 76 CD PRO A 6 27.226 23.192 21.737 1.00 0.00 C ATOM 0 HA PRO A 6 26.587 23.552 18.486 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.129 24.263 19.186 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.724 25.274 19.458 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.338 23.745 21.460 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.285 25.120 21.727 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.636 22.361 22.311 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.521 23.710 22.387 1.00 0.00 H new ATOM 84 N LYS A 7 27.840 20.937 19.157 1.00 0.00 N ATOM 85 CA LYS A 7 28.463 19.684 18.685 1.00 0.00 C ATOM 86 C LYS A 7 27.350 18.728 18.161 1.00 0.00 C ATOM 87 O LYS A 7 27.577 17.542 18.017 1.00 0.00 O ATOM 88 CB LYS A 7 29.264 19.058 19.913 1.00 0.00 C ATOM 89 CG LYS A 7 30.715 19.705 20.064 1.00 0.00 C ATOM 90 CD LYS A 7 30.944 20.399 21.472 1.00 0.00 C ATOM 91 CE LYS A 7 31.524 21.858 21.334 1.00 0.00 C ATOM 92 NZ LYS A 7 33.026 21.886 21.350 1.00 0.00 N ATOM 0 H LYS A 7 27.249 20.829 19.981 1.00 0.00 H new ATOM 0 HA LYS A 7 29.156 19.857 17.861 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.699 19.213 20.832 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.359 17.981 19.774 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.468 18.930 19.921 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.862 20.442 19.274 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.999 20.436 22.014 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.628 19.793 22.066 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.166 22.301 20.405 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.144 22.475 22.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.356 22.868 21.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.371 21.489 22.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.392 21.321 20.558 1.00 0.00 H new HETATM 106 N CY3 A 8 26.196 19.270 17.876 1.00 0.00 N HETATM 107 CA CY3 A 8 25.038 18.472 17.356 1.00 0.00 C HETATM 108 C CY3 A 8 25.086 18.458 15.804 1.00 0.00 C HETATM 109 O CY3 A 8 24.418 17.737 15.108 1.00 0.00 O HETATM 110 CB CY3 A 8 23.712 19.087 17.822 1.00 0.00 C HETATM 111 SG CY3 A 8 23.248 18.916 19.560 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.880 19.254 15.249 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.947 19.281 14.232 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 26.459 19.874 15.815 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.740 20.151 17.589 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 22.914 18.650 17.221 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.105 17.454 17.740 1.00 0.00 H new TER 119 CY3 A 8