Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.31 12 0.0163 0.52 5 12.7 0.23 1 0.8478 5.78 2 5.54 10 0.0172 0.51 2 12.9 0.22 0 0.8296 4.67 3 5.76 13 0.0172 0.46 3 12.5 0.23 1 0.8145 6.13 4 5.85 14 0.0176 0.51 2 13.7 0.21 1 0.8325 5.81 5 5.92 9 0.0158 0.58 2 12.7 0.23 1 0.8472 6.48 6 6.08 11 0.0168 0.48 5 12.7 0.30 1 0.8270 5.65 7 6.09 12 0.0181 0.50 7 12.9 0.25 1 0.8179 5.68 8 6.14 12 0.0174 0.51 3 12.6 0.22 1 0.8355 5.94 9 6.24 16 0.0201 0.68 4 12.9 0.28 1 0.8540 5.96 10 6.43 11 0.0165 0.52 4 13.0 0.23 1 0.8257 5.87 11 6.46 15 0.0201 0.63 4 13.7 0.28 1 0.8425 5.70 12 6.58 19 0.0190 0.47 5 15.1 0.26 2 0.8746 5.99 13 6.61 14 0.0176 0.49 4 13.6 0.24 0 0.7943 4.81 14 6.68 13 0.0181 0.54 3 12.8 0.22 1 0.8085 6.00 15 6.68 12 0.0178 0.51 2 12.2 0.22 1 0.9055 5.08 16 6.70 13 0.0191 0.71 6 12.2 0.29 0 0.7457 4.41 17 6.71 12 0.0171 0.53 2 13.3 0.23 0 0.8879 4.71 18 6.73 17 0.0194 0.51 3 13.8 0.23 1 0.7930 5.08 19 6.76 14 0.0187 0.51 4 12.3 0.23 0 0.8307 4.92 20 6.79 10 0.0175 0.54 2 12.5 0.23 0 0.7768 4.34 Ave 6.30 13 0.0179 0.54 4 13.0 0.24 1 0.8296 5.45 +/- 0.43 2 0.0012 0.06 1 0.7 0.02 1 0.0360 0.62 Min 5.31 9 0.0158 0.46 2 12.2 0.21 0 0.7457 4.34 Max 6.79 19 0.0201 0.71 7 15.1 0.30 2 0.9055 6.48 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - QE PHE 47 5.50 20 0.45 0.55 ++++++++++*+++++++++ peak 1988 Upper H ARG 44 - HD2 ARG 44 5.50 7 0.15 0.43 + + *+ + + + peak 4152 Upper H LEU 45 - HG LEU 45 3.62 17 0.25 0.30 + ++++*+++ +++++++ + peak 686 Upper QD PHE 47 - H ARG 70 5.20 18 0.32 0.44 ++++ + +++++*+++++++ peak 97 Upper QE TYR 52 - QB ALA 395 4.70 20 0.26 0.28 +++++++*++++++++++++ peak 234 Upper HG LEU 62 - H ALA 63 4.10 8 0.23 0.63 + + +++ *++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 18 0.44 0.54 ++++ +++++ ++*++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 6 0.17 0.23 ++* +++ peak 214 Upper H GLU 67 - QD2 LEU 68 5.09 17 0.23 0.27 ++*+ +++ + +++++++++ peak 956 Upper H LEU 87 - HG LEU 87 3.44 10 0.21 0.35 + ++ *+++ + ++ peak 1109 Upper QQG VAL 88 - HA CYS 369 4.54 11 0.19 0.31 ++++ + + +* + + + peak 3150 Upper H VAL 104 - HB VAL 104 3.22 7 0.13 0.39 ++ *+ ++ + peak 728 Upper QB GLN 107 - H LEU 118 5.31 9 0.18 0.30 + +++ + + + *+ peak 3622 Upper HA LEU 122 - QD1 LEU 122 3.23 12 0.18 0.40 + +++++++ +* + + peak 565 VdW O ALA 43 - N PHE 47 2.75 14 0.21 0.24 + +++*++++ + + +++ VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.22 0.26 ++++++++++ *++++++++ VdW CA LEU 122 - CD2 LEU 122 3.00 13 0.19 0.24 + +++ +++*+ + +++ Angle PSI ARG 44 -54.00 -34.00 11 5.13 6.48 + ++*+++++ + + 14 violated distance constraints. 3 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.45 +/- 0.18 A (0.23..0.91 A; 20 structures) Average heavy atom RMSD to mean : 0.88 +/- 0.12 A (0.69..1.14 A; 20 structures)