Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.72 9 0.0350 0.59 20 23.1 0.51 18 3.3759 20.31 2 13.27 10 0.0394 0.73 15 24.3 0.34 19 3.2303 14.27 3 13.85 13 0.0391 0.62 20 24.7 0.52 16 3.1526 13.96 4 14.92 11 0.0415 0.80 18 28.4 0.36 17 3.2169 15.37 5 14.97 10 0.0405 0.74 23 26.8 0.37 21 3.3638 14.19 6 15.58 14 0.0406 0.68 17 27.1 0.37 22 3.6741 16.16 7 16.26 13 0.0417 0.85 26 32.0 0.51 20 3.1271 14.14 8 16.46 16 0.0455 0.88 21 26.1 0.52 18 3.4194 15.71 9 17.04 18 0.0468 0.93 17 28.3 0.54 20 3.2813 17.62 10 17.54 16 0.0485 0.85 21 26.2 0.52 20 3.6224 18.50 11 17.59 15 0.0460 0.94 22 29.8 0.33 26 3.6054 16.08 12 18.09 18 0.0511 1.05 20 28.1 0.36 27 3.4089 14.79 13 19.17 16 0.0457 0.85 23 32.8 0.44 25 3.8166 19.25 14 19.50 19 0.0461 0.89 29 33.1 0.47 29 3.8069 14.00 15 20.24 16 0.0481 1.16 31 32.6 0.43 23 3.8459 17.98 16 20.79 21 0.0495 0.80 28 35.1 0.42 22 3.7734 19.94 17 21.07 17 0.0494 0.90 31 31.6 0.50 24 3.8239 25.14 18 21.52 19 0.0480 0.74 30 38.9 0.41 22 3.7280 22.93 19 21.53 18 0.0493 1.01 36 32.0 0.50 24 4.1103 27.23 20 21.58 17 0.0542 1.65 23 33.2 0.46 23 3.8300 14.36 Ave 17.68 15 0.0453 0.88 24 29.7 0.44 22 3.5606 17.60 +/- 2.83 3 0.0047 0.22 6 4.0 0.07 3 0.2756 3.79 Min 12.72 9 0.0350 0.59 15 23.1 0.33 16 3.1271 13.96 Max 21.58 21 0.0542 1.65 36 38.9 0.54 29 4.1103 27.23 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 26 - H PHE 147 4.88 10 0.29 0.79 +++ ++++* + + peak 813 Upper HB3 ASN 33 - H ARG 38 4.40 10 0.25 0.47 * + + ++ ++ +++ peak 594 Upper H MET 35 - HG LEU 36 5.50 7 0.19 0.50 + *+++ + + peak 1020 Upper HA ALA 45 - QD1 ILE 102 3.95 14 0.45 0.68 ++ ++++++++ +*+ + peak 1961 Upper H THR 46 - HG3 PRO 48 5.50 20 0.64 0.77 +++++++++*++++++++++ peak 2482 Upper HG LEU 47 - H PHE 50 4.17 8 0.36 0.94 + ++*+ + + + peak 1734 Upper H GLY 101 - HB ILE 102 5.50 9 0.25 0.44 + + + + ++ * ++ peak 978 Upper H GLY 101 - HG13 ILE 102 5.50 11 0.28 0.55 +* +++ + ++ ++ + peak 1954 Upper H GLY 101 - QD1 ILE 102 4.05 8 0.19 0.42 + + * + + + ++ peak 1957 Upper H VAL 103 - HD3 ARG 104 5.30 17 0.43 0.70 *+++++ + ++++++++++ peak 1973 Upper HB3 LYS 114 - HD3 LYS 114 2.40 6 0.15 0.50 +++ + *+ peak 1428 Upper HA TRP 135 - H HIS 139 3.83 16 0.44 0.76 +++++++*++++ ++ + + peak 542 Upper HD1 TRP 135 - H LYS 136 5.23 7 0.18 0.44 + + + ++* + peak 1517 Upper HA ARG 137 - QD1 LEU 138 4.94 9 0.29 0.84 +++++ + *+ + peak 1001 Upper QD1 LEU 138 - HD2 HIS 139 3.66 8 0.26 0.85 ++ + * ++++ peak 483 VdW CG1 VAL 20 - C VAL 20 2.90 8 0.12 0.31 *+ ++ +++ + VdW CG2 VAL 20 - C VAL 20 2.90 6 0.08 0.32 + + + ++* VdW N LEU 36 - CD2 LEU 36 3.05 6 0.11 0.32 + +*++ + VdW O ASP 37 - CB ARG 38 2.90 10 0.16 0.27 ++ + + + ++ *++ VdW HA THR 39 - CD PRO 40 2.60 19 0.29 0.30 +++++++++++++*+ ++++ VdW CG1 ILE 42 - C ILE 42 2.90 15 0.21 0.24 ++ ++ + +++++++*++ VdW O SER 44 - HA ARG 104 2.30 14 0.22 0.28 +++ ++++++ ++ * ++ VdW CD1 LEU 47 - C LEU 47 3.10 6 0.09 0.27 + ++++ * VdW O GLY 49 - N SER 66 2.75 6 0.11 0.23 + + + + + * VdW CG1 VAL 71 - C VAL 71 2.90 7 0.14 0.32 * ++ + + + + VdW CG1 VAL 79 - C VAL 79 2.90 7 0.10 0.31 + * + + + + + VdW C VAL 103 - HG3 ARG 104 2.50 15 0.24 0.38 + + +++++++ +*++++ VdW C VAL 103 - O ARG 104 2.80 7 0.20 0.26 + + ++*+ + VdW O VAL 103 - HG3 ARG 104 2.30 9 0.17 0.34 * ++ ++++ + + VdW O VAL 103 - C ARG 104 2.80 7 0.17 0.24 + + ++*+ + VdW O VAL 103 - O ARG 104 2.60 20 0.40 0.54 ++++++++*+++++++++++ VdW O VAL 103 - HA ASN 107 2.30 20 0.30 0.36 ++++++++++++*+++++++ VdW N ARG 104 - CG ARG 104 2.85 8 0.14 0.20 ++ + + ++*+ VdW CB PRO 124 - H ASP 125 2.55 6 0.09 0.31 + ++ + + * VdW CG LYS 136 - C LYS 136 2.90 9 0.12 0.24 +++ +++ +*+ VdW C LEU 138 - H LYS 140 2.45 9 0.17 0.42 + ++ + ++* ++ VdW CG2 ILE 144 - CD1 ILE 144 3.00 7 0.11 0.31 + * ++ + + + Angle PHI VAL 34 -81.00 -61.00 11 5.28 10.99 + + +++++ ++ + * Angle PSI ILE 42 123.00 143.00 19 7.95 10.99 +++++*+ ++++++++++++ Angle PHI SER 44 -115.00 -77.00 18 6.56 8.81 +++ +*+ ++++++++++++ Angle PHI ALA 45 -145.00 -125.00 19 7.70 11.19 ++++++++++++++ ++++* Angle PSI LEU 47 94.00 144.00 20 11.23 17.98 ++++++++++++++*+++++ Angle PSI PRO 48 136.00 156.00 8 4.52 11.04 + +++* + + + Angle PHI PHE 50 -149.00 -103.00 8 2.93 9.39 + +++* + + + Angle PSI CYS 62 148.00 170.00 8 4.38 8.47 ++ + +++ *+ Angle PHI ILE 63 -151.00 -129.00 13 6.60 12.54 + +++ ++ +++ + + +* Angle PHI GLY 101 -140.00 -82.00 20 8.92 10.64 ++++++++++*+++++++++ Angle PSI GLY 101 123.00 153.00 20 12.50 14.33 +++*++++++++++++++++ Angle PHI ILE 102 -140.00 -120.00 20 13.00 19.25 ++++++++++++*+++++++ Angle PHI VAL 103 -130.00 -84.00 14 5.37 7.75 + ++++++ ++++* ++ Angle PHI GLU 105 -69.00 -49.00 20 11.44 14.27 +*++++++++++++++++++ Angle PSI GLU 105 -55.00 -35.00 8 4.74 6.49 * + + +++++ Angle PHI ILE 119 -78.00 -50.00 9 5.66 18.50 ++ * ++++ + + Angle PHI GLU 134 -77.00 -57.00 6 3.31 9.27 ++ * + ++ Angle PSI TRP 135 -52.00 -32.00 11 7.11 16.16 + *++ ++++ + + + Angle PSI LEU 138 -45.00 -15.00 19 10.30 22.93 +++++++ +++++++++*++ Angle PHI HIS 139 -115.00 -77.00 14 9.54 20.31 *+++++ +++ + ++ + + Angle PSI LYS 140 -53.00 -33.00 15 6.06 14.00 +++++++ + +++*++ + Angle PHI LYS 141 -75.00 -55.00 6 3.82 8.64 ++ + +* + Angle PSI ILE 144 -54.00 -34.00 15 6.30 12.59 + +++++ ++++* ++ ++ 15 violated distance constraints. 23 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.48 +/- 1.88 A (2.46..8.82 A) Average heavy atom RMSD to mean : 5.00 +/- 1.90 A (2.95..9.35 A)