Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.02 13 0.0130 0.31 3 8.2 0.30 0 0.7022 4.47 2 2.36 10 0.0126 0.24 5 8.0 0.31 3 0.9749 5.71 3 2.52 11 0.0183 0.53 4 7.7 0.28 1 0.7657 5.04 4 3.01 11 0.0126 0.38 8 10.5 0.34 0 0.6169 3.17 5 3.16 20 0.0204 0.52 4 10.9 0.25 1 0.9616 5.13 6 3.23 19 0.0181 0.41 6 9.2 0.36 1 0.9186 5.38 7 3.42 16 0.0211 0.77 5 9.0 0.30 2 1.0892 6.15 8 4.03 19 0.0221 0.44 8 10.9 0.31 1 1.0660 10.29 9 4.08 15 0.0226 0.48 9 11.5 0.30 1 0.9203 6.36 10 4.45 23 0.0235 0.75 8 12.3 0.32 0 0.7870 4.39 11 4.48 24 0.0279 0.82 6 10.5 0.28 1 0.9449 6.40 12 4.86 24 0.0261 0.77 7 12.2 0.30 5 1.3009 5.92 13 4.90 17 0.0249 0.70 9 11.6 0.50 1 1.0062 7.31 14 5.44 27 0.0296 0.82 6 13.3 0.29 1 1.1078 7.85 15 5.72 29 0.0264 0.49 10 13.9 0.33 2 1.4556 10.28 16 5.75 24 0.0291 0.80 9 14.0 0.31 3 1.2900 9.67 17 5.84 26 0.0297 0.57 11 13.3 0.33 2 1.0377 5.90 18 6.72 28 0.0297 0.52 11 14.7 0.35 2 1.4902 15.87 19 6.78 22 0.0318 0.80 14 13.1 0.46 3 1.2709 11.41 20 6.92 27 0.0322 0.87 12 15.0 0.38 4 1.3511 7.81 Ave 4.49 20 0.0236 0.60 8 11.5 0.33 2 1.0529 7.23 +/- 1.48 6 0.0061 0.19 3 2.2 0.06 1 0.2390 2.92 Min 2.02 10 0.0126 0.24 3 7.7 0.25 0 0.6169 3.17 Max 6.92 29 0.0322 0.87 14 15.0 0.50 5 1.4902 15.87 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H HIS 18 - HD2 HIS 18 4.09 14 0.14 0.25 +++++ ++ ++++ +* + peak 492 Upper HG LEU 36 - H ASP 37 5.50 7 0.07 0.19 + + + *+++ peak 1432 Upper HG LEU 47 - H PHE 50 4.43 9 0.34 0.82 + ++++* ++ + peak 1734 Upper HG LEU 47 - HB2 PHE 50 4.70 8 0.14 0.70 + +++*+ + + peak 1564 Upper HG LEU 47 - QD PHE 50 3.55 8 0.09 0.31 + +++ + *+ + peak 176 Upper QD1 LEU 47 - QG2 ILE 63 3.79 8 0.10 0.38 + + +++ ++ * peak 1315 Upper H PHE 50 - H GLY 69 4.96 8 0.11 0.38 + ++++* ++ peak 642 Upper HG2 GLN 51 - H ARG 52 4.01 17 0.18 0.37 +++++++++*+ + +++++ peak 1854 Upper HG2 GLN 51 - H SER 66 4.08 16 0.19 0.48 ++ ++++ *+ +++++ +++ peak 1256 Upper QD PHE 53 - H CYS 62 5.50 7 0.11 0.37 + +++* ++ peak 927 Upper H GLU 85 - HB2 ASN 86 5.50 10 0.15 0.50 ++ + ++ + + + *+ peak 1889 Upper HB3 ASN 86 - QG1 VAL 90 5.50 7 0.08 0.20 ++ + +++ * peak 2360 Upper H VAL 100 - HD3 LYS 114 5.50 8 0.07 0.24 ++ ++ *+ + + peak 849 VdW N VAL 20 - CG2 VAL 20 2.85 6 0.08 0.24 + + * + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.27 0.30 +*++++++++++++++++++ VdW CD2 LEU 47 - C LEU 47 3.10 6 0.10 0.31 + *++ + + VdW CG2 ILE 63 - C ILE 63 2.90 6 0.16 0.31 * + + + + + VdW HA VAL 64 - CD PRO 65 2.60 7 0.19 0.23 * + ++ + + + VdW CG1 VAL 90 - C VAL 90 2.90 6 0.14 0.25 + + *+ ++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.25 0.25 +++++++++++++++++*++ Angle PSI LEU 47 94.00 144.00 13 5.84 11.41 ++ ++ + +++++ +*+ 13 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.06 +/- 2.73 A (3.93..13.32 A) Average heavy atom RMSD to mean : 7.25 +/- 2.70 A (4.29..13.49 A)