Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.69 6 0.0125 0.26 5 10.5 0.32 9 2.6496 15.95 2 4.87 9 0.0121 0.23 8 11.1 0.31 11 2.7476 16.70 3 5.36 17 0.0157 0.27 8 13.2 0.30 9 2.6442 16.97 4 5.44 13 0.0146 0.24 11 13.0 0.33 7 2.6337 16.46 5 5.56 11 0.0138 0.22 9 13.3 0.31 11 2.7267 16.63 6 5.74 13 0.0185 0.36 6 11.3 0.33 13 2.9655 17.32 7 6.26 18 0.0214 0.64 7 14.1 0.32 8 2.8013 16.03 8 6.43 10 0.0188 0.51 9 15.0 0.32 14 2.8425 16.58 9 6.46 18 0.0217 0.59 9 14.7 0.33 8 2.7377 17.23 10 6.49 13 0.0215 0.62 10 14.3 0.31 12 2.8186 16.23 11 6.81 11 0.0191 0.59 11 14.9 0.41 12 2.7503 16.24 12 6.88 19 0.0208 0.45 14 15.3 0.34 9 2.7173 16.08 13 6.93 20 0.0223 0.64 11 15.7 0.33 11 2.7614 17.12 14 6.96 23 0.0253 0.61 11 14.7 0.33 11 2.8236 16.57 15 7.55 24 0.0323 1.04 7 14.6 0.35 10 2.8583 16.71 16 7.58 19 0.0233 0.46 11 15.1 0.40 15 3.1137 17.45 17 7.98 28 0.0259 0.58 9 15.9 0.36 18 3.1108 15.96 18 8.07 16 0.0247 0.64 14 16.4 0.43 18 3.0607 15.72 19 8.60 28 0.0347 0.90 15 16.1 0.33 14 2.7837 16.47 20 8.61 24 0.0212 0.28 12 18.7 0.51 15 3.0099 16.57 Ave 6.66 17 0.0210 0.50 10 14.4 0.35 12 2.8279 16.55 +/- 1.13 6 0.0058 0.22 3 1.9 0.05 3 0.1454 0.48 Min 4.69 6 0.0121 0.22 5 10.5 0.30 7 2.6337 15.72 Max 8.61 28 0.0347 1.04 15 18.7 0.51 18 3.1137 17.45 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG1 VAL 34 - HB3 MET 35 4.84 9 0.09 0.35 + ++ * + +++ + peak 1470 Upper QG1 VAL 34 - HG3 MET 35 4.03 10 0.10 0.24 +* + + + +++++ peak 1237 Upper HG LEU 47 - H PHE 50 4.17 8 0.25 0.66 +++ ++ ++* peak 1734 Upper QD2 LEU 47 - HB THR 115 4.27 7 0.08 0.28 + ++ + +* + peak 1525 Upper H ILE 63 - HA MET 117 5.50 7 0.09 0.21 + + ++ +*+ peak 991 Upper QD1 ILE 102 - HA ALA 112 5.50 9 0.08 0.19 + + + + +*+ + + peak 853 Upper HB2 PHE 132 - HE1 HIS 139 5.50 20 0.25 0.32 +++++++++++++++*++++ peak 968 Upper H GLU 134 - HE1 HIS 139 4.45 13 0.11 0.17 +++++ + *+++ + + + peak 182 Upper HB THR 146 - H LYS 148 5.50 11 0.09 0.14 +++ + + ++ +++* peak 294 VdW H VAL 34 - CG2 VAL 34 2.55 6 0.10 0.28 + * +++ + VdW HA THR 39 - CD PRO 40 2.60 15 0.25 0.30 +++*+ ++ +++++ ++ + VdW CD1 LEU 47 - O LEU 47 2.90 8 0.11 0.36 +++ ++ *++ VdW CG1 VAL 75 - C VAL 75 2.90 6 0.08 0.27 ++ * ++ + VdW CG2 ILE 102 - C ILE 102 2.90 12 0.22 0.33 +++ +*+++ + +++ VdW H TRP 118 - CG TRP 118 2.55 7 0.14 0.34 ++ + +* + + VdW HA GLU 134 - HB2 ARG 137 2.00 7 0.08 0.24 + ++ ++ * + VdW HA TRP 135 - HB2 HIS 139 2.00 19 0.24 0.28 +++++ ++++++++*+++++ VdW HA TRP 135 - ND1 HIS 139 2.50 7 0.18 0.22 + ++ + + + * VdW C LEU 138 - H LYS 140 2.45 20 0.32 0.35 ++++++++++++++*+++++ Angle PSI PRO 40 116.00 150.00 12 5.50 8.75 ++ + + ++ + ++++* Angle PSI MET 117 118.00 156.00 8 5.27 10.99 + + +* +++ + Angle PHI TRP 118 -127.00 -59.00 15 6.02 9.49 ++ ++ + ++ +*++++++ Angle PSI PHE 132 -54.00 -34.00 6 4.59 5.92 + + + *+ + Angle PSI GLU 134 -54.00 -34.00 20 13.08 14.39 +++++++++*++++++++++ Angle PHI TRP 135 -73.00 -53.00 20 8.50 9.50 +++++*++++++++++++++ Angle PHI LYS 136 -73.00 -53.00 20 16.37 17.32 +++++*++++++++++++++ Angle PSI LYS 136 -52.00 -32.00 20 13.42 15.55 +++++++++++++++*++++ Angle PSI ARG 137 -51.00 -31.00 20 16.02 17.45 +++++++++++++++*++++ Angle PHI LEU 138 -91.00 -71.00 19 7.14 11.36 +++ +++++++++++*++++ Angle PSI LEU 138 -45.00 -15.00 10 4.91 6.68 ++*+ +++++ + Angle PSI HIS 139 -41.00 -1.00 17 6.01 8.47 ++ ++ ++ +++++++*+++ 9 violated distance constraints. 12 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 3.93 +/- 1.22 A (2.12..6.75 A) Average heavy atom RMSD to mean : 4.35 +/- 1.15 A (2.62..6.90 A)