Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.71 10 0.0378 0.72 17 21.3 0.33 9 1.9255 8.27 2 12.03 15 0.0403 0.65 16 25.8 0.30 11 2.0596 8.88 3 12.79 15 0.0390 0.63 20 27.6 0.34 15 2.3008 9.66 4 12.87 15 0.0430 0.87 18 24.7 0.31 11 1.9997 10.71 5 13.04 14 0.0394 1.00 25 25.2 0.45 9 2.2837 13.29 6 13.28 14 0.0399 0.66 22 26.9 0.35 13 2.4977 12.62 7 13.48 13 0.0424 0.87 21 27.1 0.32 10 2.1705 10.87 8 14.04 16 0.0395 0.68 25 28.6 0.50 14 2.4295 13.48 9 14.13 25 0.0468 0.67 23 24.2 0.34 10 2.1430 12.28 10 14.18 18 0.0446 0.80 21 25.2 0.37 9 2.2736 10.54 11 14.58 16 0.0413 0.52 22 27.4 0.45 11 2.5621 20.59 12 15.00 14 0.0408 0.66 29 31.1 0.39 13 2.2624 10.27 13 15.29 21 0.0434 0.69 24 28.9 0.46 14 2.6094 15.81 14 15.62 16 0.0431 1.04 30 30.0 0.41 7 2.1099 9.17 15 16.37 17 0.0459 0.81 32 30.2 0.50 10 2.0179 10.10 16 16.38 22 0.0451 0.68 20 31.3 0.41 13 2.4735 13.29 17 16.48 23 0.0473 0.97 20 30.3 0.38 12 2.4581 11.23 18 16.76 24 0.0482 0.69 25 28.1 0.42 11 2.3466 9.53 19 16.91 19 0.0466 0.95 29 31.7 0.43 10 2.3216 11.68 20 17.11 19 0.0454 0.91 34 29.2 0.52 12 2.2766 9.30 Ave 14.55 17 0.0430 0.77 24 27.7 0.40 11 2.2761 11.58 +/- 1.76 4 0.0031 0.14 5 2.7 0.07 2 0.1891 2.77 Min 10.71 10 0.0378 0.52 16 21.3 0.30 7 1.9255 8.27 Max 17.11 25 0.0482 1.04 34 31.7 0.52 15 2.6094 20.59 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HE1 HIS 18 5.50 14 0.48 0.86 + * +++++ + ++++++ peak 706 Upper HE1 HIS 18 - HD22 ASN 19 5.50 6 0.16 0.45 ++ + * + + peak 1715 Upper H ILE 32 - QD2 LEU 36 4.42 7 0.25 0.58 +++ *+ + + peak 384 Upper HG13 ILE 32 - H ASN 33 3.97 7 0.28 0.42 ++ * + + ++ peak 349 Upper HG3 MET 35 - QD2 LEU 36 3.82 6 0.15 0.41 + + *+ + + peak 198 Upper HB3 PHE 50 - HB ILE 63 5.45 15 0.33 0.53 + +++++*++ +++ ++ + peak 2240 Upper HB2 GLN 51 - HA ILE 63 5.50 6 0.18 0.57 + + * + + + peak 325 Upper HA VAL 79 - HB2 LEU 84 5.50 12 0.41 0.82 +++ * +++ ++ ++ + peak 576 Upper QG1 VAL 79 - H GLU 85 3.89 12 0.40 0.97 + ++ + +++ ++ *+ + peak 470 Upper QG2 VAL 79 - H THR 80 3.73 6 0.18 0.72 * + ++ + + peak 870 Upper QG2 VAL 79 - H LEU 84 4.13 7 0.16 0.51 *+ + + + + + peak 201 Upper HA ASN 86 - HB2 LEU 87 5.50 17 0.36 0.58 +++++ ++++++ + ++++* peak 2308 Upper H GLY 101 - HB ILE 102 5.50 6 0.17 0.41 + ++ + * + peak 978 Upper H VAL 103 - HD3 ARG 104 5.50 15 0.36 0.51 ++ ++++++ ++ *+ +++ peak 1973 Upper QG2 VAL 103 - HA SER 108 3.45 20 0.53 0.79 +++++++++*++++++++++ peak 787 Upper HB2 ARG 104 - H SER 108 4.24 12 0.31 0.53 +* +++++ + + +++ peak 610 VdW HA ASP 28 - CD PRO 29 2.60 17 0.26 0.31 + +++++*++++++ + +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++*+++++++++++++++ VdW CG1 ILE 42 - C ILE 42 2.90 17 0.24 0.27 +++*++++ +++ +++ +++ VdW HG12 ILE 42 - C ILE 42 2.50 14 0.20 0.27 + +*++ + +++ ++ +++ VdW HB3 PHE 50 - CG1 ILE 63 2.60 13 0.21 0.27 + + + + +++++++* + VdW N VAL 71 - CG1 VAL 71 2.85 6 0.08 0.23 +++ *+ + VdW CG2 VAL 71 - C VAL 71 2.90 8 0.12 0.31 +++ *+ +++ VdW CG1 VAL 79 - C VAL 79 2.90 9 0.14 0.32 ++ + ++ +* + + VdW O THR 80 - N LEU 84 2.75 9 0.19 0.26 ++ + +++ * + + VdW N ILE 102 - CG2 ILE 102 2.85 15 0.20 0.24 * +++++++++ +++ ++ VdW CG1 ILE 102 - C ILE 102 2.90 18 0.28 0.33 *+ +++++++++ +++++++ VdW HG12 ILE 102 - C ILE 102 2.50 9 0.18 0.32 + + +*+ ++ ++ VdW HG12 ILE 102 - N VAL 103 2.45 10 0.18 0.30 ++ ++ * ++ +++ VdW CD1 ILE 102 - C ILE 102 3.10 14 0.23 0.37 ++ ++ ++++ +++ *++ VdW O ASN 120 - C LYS 121 2.80 7 0.11 0.32 ++ ++ + * + VdW CG2 ILE 150 - C ILE 150 2.90 13 0.18 0.30 ++++++ + +++ +*+ Angle PHI VAL 31 -76.00 -56.00 7 4.55 6.87 +++ + + * + Angle PHI VAL 34 -81.00 -61.00 15 7.30 13.29 ++ ++++++++++*+ + Angle PSI ILE 42 123.00 143.00 17 6.41 10.08 + ++++++*+++ +++ +++ Angle PHI SER 44 -115.00 -77.00 8 4.77 7.10 +* ++ ++ + + Angle PSI LEU 47 94.00 144.00 18 7.44 13.29 ++ *+++++++++++++++ Angle PSI ASP 82 -52.00 -32.00 12 5.62 7.78 ++*+ + ++++ + + + Angle PSI SER 108 -45.00 9.00 16 6.00 10.57 ++ ++ +++++ +++*+++ Angle PHI LYS 110 -109.00 -67.00 10 4.95 8.16 + + ++ + + +*++ Angle PSI TRP 135 -52.00 -32.00 19 8.62 20.59 +++++ ++++*+++++++++ Angle PHI THR 146 -81.00 -61.00 6 2.98 12.28 + *+ + + + 16 violated distance constraints. 10 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.23 +/- 1.68 A (2.94..9.49 A) Average heavy atom RMSD to mean : 5.46 +/- 1.56 A (3.32..9.54 A)