Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.75 25 0.0191 0.36 5 12.6 0.30 4 1.3581 7.12 2 4.25 9 0.0132 0.35 11 13.6 0.42 3 1.3620 6.04 3 5.07 14 0.0212 0.66 10 13.5 0.42 4 1.6382 9.30 4 5.57 22 0.0236 0.59 6 16.2 0.31 4 1.6564 9.45 5 5.61 23 0.0228 0.42 12 16.2 0.37 4 1.5487 8.12 6 6.43 29 0.0285 0.49 11 15.8 0.40 3 1.5580 6.04 7 6.63 36 0.0268 0.42 9 17.1 0.33 5 1.9543 13.45 8 7.26 34 0.0333 0.71 11 15.6 0.31 6 1.6387 9.71 9 7.47 35 0.0255 0.41 13 19.9 0.37 6 1.8970 10.69 10 7.77 39 0.0298 0.52 11 20.2 0.35 8 1.9265 8.93 11 7.83 29 0.0263 0.49 16 21.6 0.48 5 1.7677 7.62 12 7.97 38 0.0305 0.66 11 20.2 0.32 12 2.1285 9.29 13 8.36 30 0.0327 0.61 12 20.3 0.30 5 1.8138 9.47 14 8.63 27 0.0299 0.87 11 21.3 0.30 17 2.4083 9.25 15 9.65 20 0.0229 0.69 22 20.9 0.64 8 2.2540 16.48 16 9.79 37 0.0316 0.61 16 21.5 0.34 8 2.4384 22.75 17 9.91 42 0.0310 0.59 11 23.0 0.32 13 2.7860 13.67 18 9.94 45 0.0365 0.63 13 22.3 0.30 12 2.3123 13.78 19 10.38 34 0.0359 0.89 22 21.2 0.52 7 1.8752 7.90 20 10.44 41 0.0349 0.71 20 21.3 0.43 9 2.2303 15.47 Ave 7.64 30 0.0278 0.58 13 18.7 0.38 7 1.9276 10.73 +/- 2.00 9 0.0059 0.15 4 3.2 0.09 4 0.3757 4.01 Min 3.75 9 0.0132 0.35 5 12.6 0.30 3 1.3581 6.04 Max 10.44 45 0.0365 0.89 22 23.0 0.64 17 2.7860 22.75 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG2 VAL 22 - HA GLN 27 5.22 6 0.08 0.19 + ++ + * + peak 343 Upper QG1 VAL 34 - HB3 MET 35 4.81 7 0.06 0.24 ++ + + *+ + peak 1470 Upper HB3 GLU 41 - H ILE 42 4.03 10 0.11 0.34 ++ ++ + ++ *++ peak 54 Upper HB3 LEU 47 - HB VAL 71 5.50 9 0.10 0.44 + + + + * ++++ peak 1522 Upper HD3 PRO 48 - H MET 126 5.42 6 0.08 0.34 + + * + + + peak 739 Upper H PHE 50 - HB2 PHE 50 3.58 6 0.06 0.14 + ++ * + + peak 1733 Upper HB2 GLN 51 - H ARG 52 3.72 7 0.06 0.30 + * ++ + ++ peak 1853 Upper HG3 GLN 51 - QG2 VAL 64 3.93 8 0.09 0.14 + + * + ++++ peak 1753 Upper QG1 VAL 79 - H LEU 84 3.64 6 0.08 0.40 + ++ + + * peak 197 Upper HB3 ASN 86 - HD22 ASN 162 4.59 8 0.10 0.36 + + + + ++* + peak 1641 Upper HB2 ASP 88 - HA ALA 89 4.83 7 0.04 0.16 ++ * + ++ + peak 1821 Upper H GLY 101 - HB ILE 102 5.50 12 0.24 0.60 + ++++++ +*++ + peak 978 Upper HG13 ILE 102 - HB2 MET 111 5.50 7 0.06 0.16 + * + ++ + + peak 827 Upper HB3 ASP 123 - H ASP 125 5.50 9 0.14 0.44 ++++++ + * + peak 1096 Upper HD3 PRO 124 - H ASP 125 4.82 9 0.18 0.40 ++++++ + * + peak 1100 Upper HA PHE 147 - HE3 LYS 148 5.47 6 0.09 0.36 ++ +* + + peak 1111 VdW N TYR 23 - CG TYR 23 2.85 6 0.17 0.21 + + ++ * + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++*+++++++ VdW CG1 ILE 42 - C ILE 42 2.90 17 0.23 0.26 ++++++++++++*+++ + VdW HG12 ILE 42 - C ILE 42 2.50 19 0.25 0.29 ++++++++++++*+++++ + VdW CG2 ILE 102 - CD1 ILE 102 3.00 8 0.09 0.24 + + +++++ * VdW CG1 ILE 102 - C ILE 102 2.90 14 0.21 0.27 + + ++++ +++ +++* + VdW HA ASP 123 - CD PRO 124 2.60 6 0.12 0.31 ++ + + +* VdW CB PRO 124 - H ASP 125 2.55 8 0.11 0.28 + ++ + ++*+ VdW CG2 ILE 150 - C ILE 150 2.90 8 0.20 0.32 ++ ++ + ++ * Angle PSI ILE 42 123.00 143.00 9 4.54 6.34 + ++ + +++ *+ Angle PSI LEU 47 94.00 144.00 20 7.60 11.47 ++++++++++++++++*+++ Angle PSI CYS 62 148.00 170.00 6 3.31 7.10 * + + + + + Angle PHI LEU 138 -91.00 -71.00 7 3.51 9.29 ++ + + * ++ 16 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.06 +/- 2.49 A (2.59..10.69 A) Average heavy atom RMSD to mean : 5.58 +/- 2.44 A (3.20..11.09 A)