Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.06 30 0.0207 0.40 15 16.3 0.36 5 1.7067 10.93 2 6.57 38 0.0216 0.35 17 17.4 0.34 3 1.5232 10.81 3 6.77 27 0.0204 0.42 12 16.8 0.63 4 1.5675 8.71 4 6.90 24 0.0180 0.42 14 16.8 0.63 6 1.6822 9.48 5 7.15 25 0.0181 0.32 14 17.6 0.61 5 1.6474 10.49 6 7.17 30 0.0221 0.51 14 16.5 0.63 4 1.4020 7.52 7 7.52 26 0.0210 0.38 14 17.6 0.60 6 1.7925 10.26 8 7.65 25 0.0216 0.52 17 17.5 0.56 7 1.8200 13.57 9 8.45 32 0.0236 0.50 19 18.5 0.61 5 1.6524 10.27 10 8.58 36 0.0267 0.69 15 19.2 0.63 4 1.6233 9.20 11 8.64 36 0.0250 0.42 18 18.8 0.60 5 1.5916 10.79 12 8.66 28 0.0261 0.51 16 17.0 0.58 13 2.0810 13.47 13 8.69 40 0.0270 0.50 15 17.9 0.62 6 1.6644 8.98 14 9.42 34 0.0237 0.40 20 20.1 0.46 4 2.6653 24.84 15 9.46 40 0.0302 1.04 12 19.9 0.56 9 1.9097 13.57 16 9.56 39 0.0391 1.05 15 15.7 0.37 3 1.3346 7.63 17 9.59 35 0.0357 1.18 23 18.8 0.31 2 1.4298 11.31 18 10.11 50 0.0324 1.04 13 20.8 0.57 8 2.1774 15.60 19 10.19 36 0.0335 0.78 18 18.7 0.63 4 1.6105 7.46 20 10.56 42 0.0394 1.05 20 18.3 0.35 2 1.3344 9.54 Ave 8.38 34 0.0263 0.62 16 18.0 0.53 5 1.7108 11.22 +/- 1.31 7 0.0065 0.28 3 1.3 0.12 3 0.3066 3.78 Min 6.06 24 0.0180 0.32 12 15.7 0.31 2 1.3344 7.46 Max 10.56 50 0.0394 1.18 23 20.8 0.63 13 2.6653 24.84 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - HB3 LEU 17 5.50 12 0.09 0.19 + +++ + +++++*+ peak 83 Upper HE1 HIS 18 - HD22 ASN 19 5.50 9 0.10 0.22 +++ + + *+ + + peak 1715 Upper H VAL 31 - HG12 ILE 32 5.49 8 0.08 0.20 + ++ + * ++ + peak 1441 Upper HB VAL 31 - H ASN 33 5.50 8 0.07 0.22 + + + * ++ + + peak 2698 Upper HG12 ILE 32 - QD2 LEU 36 4.02 6 0.07 0.27 ++ +* ++ peak 176 Upper QG2 THR 46 - HG2 PRO 48 4.29 15 0.13 0.25 ++ + +*++ +++ ++ +++ peak 2479 Upper H LEU 47 - HG13 ILE 102 5.25 8 0.06 0.15 ++ ++ ++ +* peak 672 Upper HB3 LEU 47 - HG13 ILE 102 5.50 8 0.09 0.28 +++ * + + + + peak 1519 Upper QD2 LEU 47 - HB THR 115 4.21 6 0.08 0.14 + + +* ++ peak 1525 Upper HB3 PHE 50 - HB ILE 63 5.50 16 0.18 0.35 +*+++ +++++ ++++ ++ peak 2240 Upper QE PHE 50 - HG12 ILE 63 5.04 13 0.15 0.35 ++++ +++ + +*+ + + peak 252 Upper HG LEU 59 - QE TYR 95 4.97 6 0.06 0.18 * + ++ ++ peak 512 Upper HA3 GLY 69 - H GLU 70 3.20 7 0.08 0.29 + ++ * ++ + peak 434 Upper HA VAL 79 - QD1 LEU 84 5.50 10 0.10 0.31 ++ + ++++ +*+ peak 2623 Upper HA ASN 86 - HB2 LEU 87 5.50 20 0.25 0.38 ++++++*+++++++++++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 18 0.14 0.16 ++++++ +++++ ++++++* peak 638 Upper H VAL 100 - QG1 VAL 113 4.01 7 0.13 0.36 + + + *+ + + peak 844 Upper H GLY 101 - HB ILE 102 5.50 15 0.19 0.39 ++++++ + + +++ +* ++ peak 978 Upper HG13 ILE 102 - H MET 111 4.61 8 0.12 0.32 + +++ + +* + peak 1954 Upper QG2 VAL 103 - H MET 111 3.46 16 0.19 0.36 ++++++ ++++++ + *++ peak 262 Upper H ARG 104 - HA LYS 110 4.45 8 0.11 0.36 + + + +*++ + peak 9 Upper H SER 108 - HB3 GLU 109 5.50 11 0.12 0.20 ++*++ +++ ++ + peak 614 Upper H VAL 113 - QG1 VAL 113 3.36 7 0.16 0.46 + + + +* + + peak 892 Upper HB VAL 113 - H LYS 114 3.36 7 0.18 0.52 + * + ++ + + peak 1206 Upper QG1 VAL 113 - H THR 115 3.91 16 0.12 0.17 ++*+++ +++ ++++ +++ peak 543 VdW CG2 VAL 34 - C VAL 34 2.90 6 0.07 0.25 ++ + + + * VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++++++++*+ VdW CG2 ILE 63 - C ILE 63 2.90 19 0.24 0.32 + ++++++++++*+++++++ VdW N VAL 79 - CG2 VAL 79 2.85 8 0.09 0.24 ++ + + *+ + + VdW N ILE 102 - CG2 ILE 102 2.85 20 0.21 0.25 ++++++++++++*+++++++ VdW CG1 ILE 102 - C ILE 102 2.90 20 0.29 0.33 ++++++++++++*+++++++ VdW HG12 ILE 102 - C ILE 102 2.50 20 0.25 0.36 +++++++++*++++++++++ VdW O ASP 106 - CB ASN 107 2.90 15 0.42 0.59 ++*++++++++++ ++ VdW O ASP 106 - HB3 ASN 107 2.30 14 0.42 0.63 +++++++*+++ + ++ VdW CA ASN 107 - HD21 ASN 107 2.55 14 0.19 0.30 ++ ++*+++++++ ++ VdW CG1 VAL 113 - N LYS 114 3.05 7 0.10 0.28 + + + ++ * + VdW CG2 ILE 119 - C ILE 119 2.90 20 0.26 0.33 ++++++++++*+++++++++ Angle PSI LEU 47 94.00 144.00 19 7.42 10.49 ++++*+ +++++++++++++ Angle PSI GLU 105 -55.00 -35.00 13 4.64 9.43 ++++*++++++ ++ Angle PHI ASP 106 -81.00 -55.00 14 4.35 7.83 ++++*++++++ + ++ Angle PSI ASP 106 -48.00 -12.00 15 7.91 19.46 ++ ++++++++*++ ++ Angle PHI SER 108 -88.00 -50.00 6 3.79 11.31 + ++*+ + 25 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 8.08 +/- 2.24 A (4.11..14.44 A) Average heavy atom RMSD to mean : 8.23 +/- 2.20 A (4.48..14.51 A)