Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.81 17 0.0180 0.40 8 10.0 0.30 6 2.3173 16.00 2 5.04 17 0.0187 0.42 10 9.5 0.27 12 2.5366 16.20 3 5.25 20 0.0216 0.52 5 9.8 0.24 6 2.5517 19.70 4 5.27 17 0.0184 0.37 6 9.1 0.31 11 2.7646 18.27 5 5.32 17 0.0175 0.31 10 11.2 0.27 8 2.4814 17.14 6 5.45 19 0.0170 0.38 6 11.8 0.30 14 2.7604 18.11 7 5.64 18 0.0188 0.45 12 10.5 0.27 12 2.7343 19.13 8 5.77 25 0.0196 0.41 7 11.7 0.31 11 2.7899 16.68 9 5.84 20 0.0229 0.58 11 9.4 0.32 7 2.5533 19.94 10 5.89 24 0.0210 0.42 7 10.2 0.32 9 2.6943 15.52 11 6.09 27 0.0259 0.96 9 12.9 0.33 7 2.0944 13.64 12 6.18 29 0.0214 0.45 11 12.3 0.43 14 2.6123 16.31 13 6.32 22 0.0211 0.42 6 10.7 0.41 11 2.8546 17.52 14 6.51 22 0.0234 0.46 8 11.3 0.42 9 2.6954 18.68 15 6.59 29 0.0266 1.10 13 13.8 0.33 9 2.1076 12.55 16 6.61 27 0.0281 1.07 8 12.5 0.33 8 2.1043 13.41 17 6.77 30 0.0225 0.52 10 12.1 0.29 13 3.0686 17.96 18 6.94 27 0.0233 0.48 13 12.8 0.42 10 2.6132 16.28 19 7.04 29 0.0244 0.49 7 12.3 0.31 8 2.9552 21.06 20 7.15 29 0.0300 0.78 10 10.9 0.31 13 2.4096 11.16 Ave 6.02 23 0.0220 0.55 9 11.2 0.33 10 2.5849 16.76 +/- 0.69 5 0.0036 0.23 2 1.3 0.05 3 0.2659 2.51 Min 4.81 17 0.0170 0.31 5 9.1 0.24 6 2.0944 11.16 Max 7.15 30 0.0300 1.10 13 13.8 0.43 14 3.0686 21.06 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD2 ASN 19 - HB VAL 71 4.68 18 0.22 0.42 ++++++++++++ * +++++ peak 1766 Upper QD2 ASN 19 - QQG VAL 113 5.27 13 0.13 0.33 ++++ ++++ + + ++* peak 1692 Upper H VAL 20 - H GLY 78 5.50 8 0.09 0.24 + +++ * + ++ peak 951 Upper QB PHE 21 - H TYR 23 5.34 6 0.06 0.21 * ++ + + + peak 1790 Upper QB LEU 47 - H GLY 73 5.34 11 0.12 0.36 ++++*+ + + ++ + peak 1750 Upper QD1 LEU 47 - QE PHE 50 5.05 9 0.09 0.28 +++ + +* +++ peak 1299 Upper QB PHE 50 - HB ILE 63 5.34 8 0.11 0.38 ++ +* ++ ++ peak 2240 Upper QD PHE 50 - HA PRO 65 5.50 7 0.08 0.29 + ++ +* ++ peak 369 Upper QG2 ILE 63 - H TYR 116 4.83 6 0.08 0.43 + + + + +* peak 147 Upper H VAL 71 - QG1 ILE 102 5.34 7 0.09 0.30 ++ + +++ * peak 1954 Upper H VAL 98 - H THR 115 3.97 9 0.11 0.31 +++ ++* + ++ peak 550 Upper HA THR 99 - HA LYS 114 3.92 15 0.20 0.41 ++++++ *++ +++ +++ peak 866 Upper H GLY 101 - HB ILE 102 5.50 19 0.28 0.64 ++++++++++ ++++++++* peak 978 Upper QA GLY 101 - H ALA 112 5.34 17 0.29 0.49 ++++++++*+ +++ ++++ peak 37 Upper QA GLY 101 - H VAL 113 4.12 13 0.16 0.56 + ++ ++*+ ++ ++++ peak 891 Upper H ILE 102 - H VAL 113 4.91 17 0.28 0.78 ++++++++++ +++ +++* peak 899 Upper QD1 ILE 102 - HA VAL 103 5.06 6 0.06 0.17 + ++ + + * peak 1966 Upper QQG VAL 103 - HA SER 108 3.46 10 0.19 0.48 ++ + + + + +*++ peak 787 Upper QB ARG 104 - H SER 108 4.66 9 0.09 0.22 + *+ + ++ +++ peak 610 Upper H GLU 109 - QB GLU 109 2.90 10 0.13 0.45 ++ + + + + +++* peak 245 Upper HA GLU 109 - H LYS 110 2.68 17 0.24 0.37 ++++++++++ +++ *+++ peak 97 Upper HA PHE 132 - HE1 HIS 139 4.17 12 0.19 0.37 + ++++ +++*+ ++ peak 958 Upper QB PHE 132 - HE1 HIS 139 5.34 12 0.12 0.25 * ++++ +++++ ++ peak 974 VdW CB ASP 28 - CD PRO 29 3.20 7 0.09 0.27 + ++ + + * + VdW HA THR 39 - CD PRO 40 2.60 13 0.21 0.30 ++ +*++++ + +++* VdW CG PHE 50 - C PHE 50 2.90 6 0.11 0.25 + + * + ++ VdW CG2 ILE 63 - C ILE 63 2.90 14 0.21 0.33 + ++ +++ +*+++ +++ VdW O VAL 71 - C HIS 72 2.80 7 0.13 0.43 + + + * + ++ VdW N VAL 100 - CG2 VAL 100 2.85 12 0.17 0.22 +++++++* + + ++ VdW O GLY 101 - HA ALA 112 2.30 10 0.18 0.29 ++ + + + +++ *+ VdW CG2 ILE 102 - CD1 ILE 102 3.00 7 0.21 0.33 *+ ++ +++ VdW O PHE 132 - HB3 TRP 135 2.30 11 0.15 0.42 + + ++ +++*+ ++ VdW CG TRP 135 - C TRP 135 2.90 12 0.14 0.26 + ++++ ++*++ ++ VdW CD1 TRP 135 - N LYS 136 3.05 9 0.11 0.23 + +++ ++ + *+ Angle PSI LEU 47 94.00 144.00 19 9.27 15.52 ++++++++++ +++++++*+ Angle PHI VAL 71 -144.00 -114.00 9 4.49 10.91 + + * ++ + +++ Angle PSI VAL 100 149.00 169.00 16 14.38 21.06 ++++++++++ +++ ++* Angle PHI GLY 101 -140.00 -82.00 16 13.00 19.84 ++++++++++ +++ ++* Angle PSI LYS 110 125.00 147.00 11 6.12 13.57 ++ + + +* ++ +++ Angle PHI MET 111 -157.00 -93.00 9 5.28 15.52 + + + +* ++ ++ Angle PHI VAL 113 -146.00 -126.00 6 4.02 7.85 +* +++ + Angle PHI LYS 114 -141.00 -95.00 15 6.85 11.66 +++++++* + +++ +++ Angle PSI LYS 114 134.00 164.00 6 3.19 10.31 + + ++ +* Angle PHI THR 115 -156.00 -112.00 6 3.74 10.28 +++ + *+ Angle PSI GLU 134 -50.00 -30.00 12 5.70 9.71 + ++++ +++++ *+ Angle PHI TRP 135 -74.00 -54.00 12 4.11 8.04 + ++++ ++*++ ++ Angle PHI ARG 137 -74.00 -54.00 9 3.33 7.13 + + ++ +++* + 23 violated distance constraints. 13 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.88 +/- 1.29 A (4.36..9.41 A) Average heavy atom RMSD to mean : 7.57 +/- 1.36 A (5.05..10.43 A)