USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 hydrogens (23 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 DTR HN2 : A 4 DTR N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H2 : A 8 CY3 N : A 7 TRP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H : A 8 CY3 N : A 7 TRP C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.311 (180deg=0.00392) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.153 K(o=-0.15,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.767 15.074 16.283 1.00 0.00 N ATOM 2 CA GLY A 1 27.074 16.318 16.687 1.00 0.00 C ATOM 3 C GLY A 1 26.715 16.087 18.148 1.00 0.00 C ATOM 4 O GLY A 1 26.681 14.942 18.564 1.00 0.00 O ATOM 0 H1 GLY A 1 28.788 15.256 16.201 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.603 14.337 16.998 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.398 14.753 15.365 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.718 17.189 16.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.185 16.494 16.081 1.00 0.00 H new ATOM 10 N CYS A 2 26.449 17.134 18.886 1.00 0.00 N ATOM 11 CA CYS A 2 26.103 16.940 20.330 1.00 0.00 C ATOM 12 C CYS A 2 24.724 17.576 20.534 1.00 0.00 C ATOM 13 O CYS A 2 24.138 18.013 19.556 1.00 0.00 O ATOM 14 CB CYS A 2 27.207 17.627 21.179 1.00 0.00 C ATOM 15 SG CYS A 2 28.035 16.603 22.412 1.00 0.00 S ATOM 0 H CYS A 2 26.455 18.101 18.560 1.00 0.00 H new ATOM 0 HA CYS A 2 26.058 15.893 20.632 1.00 0.00 H new ATOM 0 HB2 CYS A 2 27.963 18.020 20.500 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.762 18.481 21.689 1.00 0.00 H new HETATM 20 N HYP A 3 24.217 17.611 21.746 1.00 0.00 N HETATM 21 CA HYP A 3 22.961 18.339 22.035 1.00 0.00 C HETATM 22 C HYP A 3 22.927 19.765 21.451 1.00 0.00 C HETATM 23 O HYP A 3 23.301 20.725 22.087 1.00 0.00 O HETATM 24 CB HYP A 3 22.819 18.331 23.570 1.00 0.00 C HETATM 25 CG HYP A 3 23.750 17.207 24.084 1.00 0.00 C HETATM 26 CD HYP A 3 24.805 16.953 22.952 1.00 0.00 C HETATM 27 OD1 HYP A 3 22.907 16.068 24.179 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.963 15.887 22.787 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.774 17.383 23.207 1.00 0.00 H new HETATM 0 HG HYP A 3 24.249 17.434 25.026 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.427 15.302 24.500 1.00 0.00 H new HETATM 0 HB3 HYP A 3 23.103 19.295 23.992 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.786 18.146 23.864 1.00 0.00 H new HETATM 0 HA HYP A 3 22.117 17.847 21.551 1.00 0.00 H new HETATM 35 N DTR A 4 22.449 19.865 20.242 1.00 0.00 N HETATM 36 CA DTR A 4 22.359 21.193 19.575 1.00 0.00 C HETATM 37 CB DTR A 4 21.050 21.222 18.716 1.00 0.00 C HETATM 38 CG DTR A 4 19.771 21.052 19.581 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.723 20.608 20.867 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.441 20.628 21.153 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.618 21.038 20.208 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.252 21.227 20.041 1.00 0.00 C HETATM 43 CH2 DTR A 4 15.763 21.702 18.828 1.00 0.00 C HETATM 44 CZ3 DTR A 4 16.646 21.984 17.786 1.00 0.00 C HETATM 45 CE3 DTR A 4 18.016 21.789 17.960 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.503 21.316 19.175 1.00 0.00 C HETATM 47 C DTR A 4 23.595 21.512 18.719 1.00 0.00 C HETATM 48 O DTR A 4 23.454 21.972 17.595 1.00 0.00 O HETATM 0 HZ3 DTR A 4 16.265 22.357 16.835 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 15.565 21.004 20.858 1.00 0.00 H new HETATM 0 HH2 DTR A 4 14.692 21.853 18.692 1.00 0.00 H new HETATM 0 HE3 DTR A 4 18.705 22.007 17.144 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.096 20.338 22.068 1.00 0.00 H new HETATM 0 HD1 DTR A 4 20.552 20.307 21.508 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.996 22.166 18.173 1.00 0.00 H new HETATM 0 HB2 DTR A 4 21.090 20.427 17.971 1.00 0.00 H new HETATM 0 HA DTR A 4 22.326 21.968 20.340 1.00 0.00 H new HETATM 0 H DTR A 4 21.720 19.168 20.091 1.00 0.00 H new ATOM 59 N GLN A 5 24.770 21.268 19.239 1.00 0.00 N ATOM 60 CA GLN A 5 26.001 21.580 18.428 1.00 0.00 C ATOM 61 C GLN A 5 27.154 20.577 18.390 1.00 0.00 C ATOM 62 O GLN A 5 27.168 19.625 19.130 1.00 0.00 O ATOM 63 CB GLN A 5 26.575 22.987 18.900 1.00 0.00 C ATOM 64 CG GLN A 5 25.692 23.728 19.953 1.00 0.00 C ATOM 65 CD GLN A 5 25.945 23.139 21.346 1.00 0.00 C ATOM 66 OE1 GLN A 5 25.827 21.951 21.558 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.299 23.907 22.328 1.00 0.00 N ATOM 0 H GLN A 5 24.937 20.876 20.166 1.00 0.00 H new ATOM 0 HA GLN A 5 25.625 21.553 17.405 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.569 22.837 19.320 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.692 23.629 18.027 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.923 24.793 19.951 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.638 23.630 19.692 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.406 24.910 22.178 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.471 23.508 23.251 1.00 0.00 H new ATOM 76 N PRO A 6 28.106 20.805 17.506 1.00 0.00 N ATOM 77 CA PRO A 6 29.297 19.931 17.360 1.00 0.00 C ATOM 78 C PRO A 6 30.178 19.899 18.602 1.00 0.00 C ATOM 79 O PRO A 6 30.613 18.866 19.074 1.00 0.00 O ATOM 80 CB PRO A 6 30.069 20.469 16.162 1.00 0.00 C ATOM 81 CG PRO A 6 29.184 21.542 15.492 1.00 0.00 C ATOM 82 CD PRO A 6 28.137 21.943 16.534 1.00 0.00 C ATOM 0 HA PRO A 6 28.980 18.898 17.217 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.020 20.898 16.478 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.298 19.667 15.461 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.779 22.403 15.187 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.708 21.149 14.593 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.408 22.877 17.027 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.161 22.097 16.074 1.00 0.00 H new ATOM 90 N TRP A 7 30.405 21.085 19.060 1.00 0.00 N ATOM 91 CA TRP A 7 31.244 21.295 20.266 1.00 0.00 C ATOM 92 C TRP A 7 30.427 21.290 21.568 1.00 0.00 C ATOM 93 O TRP A 7 29.587 22.137 21.797 1.00 0.00 O ATOM 94 CB TRP A 7 32.015 22.643 20.073 1.00 0.00 C ATOM 95 CG TRP A 7 31.092 23.772 19.622 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.329 24.439 20.499 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.891 24.271 18.381 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.691 25.320 19.754 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.958 25.305 18.463 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.430 23.944 17.141 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.565 26.004 17.326 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.041 24.640 15.995 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.107 25.671 16.089 1.00 0.00 C ATOM 0 H TRP A 7 30.038 21.941 18.643 1.00 0.00 H new ATOM 0 HA TRP A 7 31.943 20.465 20.369 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.497 22.922 21.010 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.806 22.506 19.336 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.254 24.290 21.566 1.00 0.00 H new ATOM 0 HE1 TRP A 7 29.025 25.980 20.156 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.154 23.146 17.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.842 26.802 17.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 31.463 24.380 15.036 1.00 0.00 H new ATOM 0 HH2 TRP A 7 29.805 26.210 15.203 1.00 0.00 H new HETATM 114 N CY3 A 8 30.692 20.321 22.397 1.00 0.00 N HETATM 115 CA CY3 A 8 29.976 20.202 23.700 1.00 0.00 C HETATM 116 C CY3 A 8 31.001 20.508 24.798 1.00 0.00 C HETATM 117 O CY3 A 8 32.184 20.674 24.552 1.00 0.00 O HETATM 118 CB CY3 A 8 29.431 18.769 23.883 1.00 0.00 C HETATM 119 SG CY3 A 8 29.817 17.529 22.624 1.00 0.00 S HETATM 120 N1 CY3 A 8 30.593 20.584 26.026 1.00 0.00 N HETATM 0 HN12 CY3 A 8 31.258 20.787 26.773 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.607 20.441 26.246 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 29.797 18.395 24.839 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.346 18.835 23.961 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.132 20.890 23.741 1.00 0.00 H new TER 127 CY3 A 8