Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.51 12 0.0110 0.25 7 7.9 0.31 0 0.8898 4.83 2 3.11 11 0.0151 0.57 8 9.2 0.31 1 0.8770 5.71 3 3.35 16 0.0171 0.61 8 9.1 0.32 0 0.8866 4.76 4 3.41 11 0.0137 0.38 12 10.2 0.30 1 0.9964 5.45 5 3.74 18 0.0176 0.57 10 9.8 0.32 1 0.9247 5.49 6 3.79 11 0.0159 0.54 11 10.6 0.32 1 0.9891 6.51 7 3.81 25 0.0220 0.64 5 8.6 0.31 1 0.8919 6.06 8 4.02 18 0.0145 0.34 12 11.7 0.31 1 0.9607 5.94 9 4.05 26 0.0173 0.36 9 12.0 0.30 0 0.7401 4.79 10 4.06 18 0.0138 0.32 12 11.0 0.40 1 0.9245 7.07 11 4.11 21 0.0191 0.69 8 9.6 0.41 2 1.1646 6.66 12 4.17 26 0.0187 0.60 10 10.3 0.32 3 1.2388 7.81 13 4.17 17 0.0198 0.87 9 9.3 0.31 1 1.1067 6.83 14 4.18 26 0.0227 0.60 4 9.7 0.31 2 1.2389 6.15 15 4.18 22 0.0205 0.64 8 9.9 0.33 2 1.0860 6.25 16 4.45 23 0.0183 0.45 12 11.7 0.31 2 1.1394 7.42 17 4.64 24 0.0198 0.54 12 11.7 0.32 3 1.2192 7.95 18 4.67 18 0.0218 0.87 10 10.9 0.31 1 1.1586 7.00 19 4.70 27 0.0236 0.61 7 9.8 0.31 2 1.1735 5.86 20 4.70 31 0.0203 0.53 10 11.4 0.30 2 1.2882 7.56 Ave 3.99 20 0.0181 0.55 9 10.2 0.32 1 1.0447 6.30 +/- 0.55 6 0.0033 0.16 2 1.1 0.03 1 0.1513 0.96 Min 2.51 11 0.0110 0.25 4 7.9 0.30 0 0.7401 4.76 Max 4.70 31 0.0236 0.87 12 12.0 0.41 3 1.2882 7.95 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 20 - QG1 VAL 75 4.23 9 0.06 0.15 + +++ + +* + + peak 499 Upper H ASP 28 - QG1 VAL 31 5.18 7 0.09 0.17 + ++ ++ +* peak 1333 Upper HA VAL 31 - HB VAL 34 5.22 8 0.08 0.13 + ++ + + + * + peak 2336 Upper QG2 VAL 31 - HB ILE 32 5.50 16 0.16 0.34 +++ + *+++++ ++ ++++ peak 2668 Upper HB ILE 32 - QD2 LEU 36 3.57 11 0.09 0.19 +++ + + + ++ +*+ peak 171 Upper HA GLU 41 - QG2 ILE 42 5.01 16 0.20 0.43 + ++++ ++++*++++++ peak 3273 Upper H ILE 42 - QG2 ILE 42 3.33 14 0.13 0.40 + ++++ +++ *++++ + peak 55 Upper H ILE 42 - QG2 VAL 43 4.40 11 0.14 0.31 + +++++++ +*+ peak 2960 Upper HA ILE 42 - HB VAL 43 4.45 11 0.20 0.34 + ++*++++ +++ peak 2937 Upper HA ILE 42 - HB VAL 75 4.37 10 0.29 0.64 + +++ + +* ++ + peak 2836 Upper HB2 LEU 47 - HB VAL 71 5.42 6 0.06 0.23 * ++++ + peak 2440 Upper H PHE 50 - HB2 GLU 70 3.86 6 0.09 0.34 + *+ +++ peak 1731 H PHE 50 - HB VAL 71 Upper QD1 LEU 59 - H TYR 60 5.27 8 0.11 0.34 + + + +* + ++ peak 791 Upper HG13 ILE 63 - HA MET 117 5.50 7 0.08 0.19 + + * + + + + peak 2747 Upper HA VAL 79 - HB2 LEU 84 4.39 11 0.09 0.25 + +++ ++*++ ++ peak 576 Upper H GLU 85 - HG2 GLU 85 4.06 6 0.03 0.12 + ++ + * + peak 621 Upper HA ASN 86 - HB2 LEU 87 5.50 20 0.26 0.37 ++++++*+++++++++++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 20 0.15 0.19 ++++++++++++++++++*+ peak 638 Upper QG2 ILE 144 - HA LYS 148 4.38 7 0.08 0.17 + + + ++ * + peak 1121 VdW HA ASP 28 - CD PRO 29 2.60 20 0.30 0.31 ++++++++++++++++*+++ VdW O LEU 36 - CB ASP 37 2.90 6 0.08 0.27 + + + ++ * VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++*++++++++++++++ VdW CG2 ILE 42 - C ILE 42 2.90 19 0.28 0.31 +++++++++++++ ++++*+ VdW N TYR 60 - HD2 PRO 61 2.45 16 0.19 0.30 ++++*+ +++ + +++ +++ VdW CB TYR 60 - CD PRO 61 3.20 18 0.26 0.29 ++++ +*+++++++++ +++ VdW CG2 ILE 63 - C ILE 63 2.90 8 0.21 0.32 + +++ +++ * VdW CG2 ILE 144 - C ILE 144 2.90 16 0.24 0.33 ++++++ +++ ++ *+ +++ VdW CG PHE 147 - C PHE 147 2.90 11 0.15 0.25 + + ++ ++* ++ + + Angle PSI LEU 47 94.00 144.00 15 5.92 7.95 + +++++ +++ +++* ++ 19 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.93 +/- 0.14 A (0.60..1.27 A; 20 structures) Average heavy atom RMSD to mean : 1.47 +/- 0.19 A (1.18..1.95 A; 20 structures)