Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.92 19 0.0244 0.68 8 17.2 0.29 6 2.2461 19.92 2 8.62 21 0.0265 0.68 12 18.2 0.32 6 1.8169 9.60 3 9.25 20 0.0249 0.65 12 19.3 0.41 9 2.2714 16.97 4 10.04 28 0.0298 0.68 10 18.1 0.38 6 2.0669 16.06 5 10.52 24 0.0268 0.63 14 20.9 0.44 7 2.2774 16.37 6 10.53 31 0.0302 0.63 9 20.9 0.31 4 2.2003 18.86 7 10.70 23 0.0287 0.67 15 22.0 0.39 6 1.9501 9.37 8 10.75 35 0.0310 0.67 10 21.7 0.34 6 1.8400 8.43 9 11.35 29 0.0289 0.67 14 21.9 0.32 7 2.6082 16.44 10 11.50 28 0.0297 0.64 18 23.6 0.32 10 2.1884 10.61 11 11.51 34 0.0341 0.70 10 19.6 0.32 6 2.0562 13.71 12 11.53 28 0.0284 0.60 14 21.4 0.44 14 2.6111 18.92 13 11.73 36 0.0313 0.67 10 22.5 0.32 9 2.5341 21.60 14 11.79 28 0.0296 0.62 19 23.1 0.33 7 2.3305 20.36 15 11.87 31 0.0303 0.67 15 22.7 0.34 12 2.5229 12.26 16 12.00 33 0.0320 0.57 14 23.1 0.33 10 2.2237 9.26 17 12.03 28 0.0303 0.85 16 24.0 0.39 8 2.2340 17.15 18 12.29 39 0.0338 0.67 13 22.3 0.36 8 2.2039 15.10 19 12.39 37 0.0325 0.85 12 23.0 0.42 6 2.1475 16.34 20 12.43 34 0.0341 0.72 15 22.1 0.33 4 2.1691 13.73 Ave 11.04 29 0.0299 0.68 13 21.4 0.36 8 2.2249 15.05 +/- 1.23 6 0.0027 0.07 3 1.9 0.05 2 0.2182 3.93 Min 7.92 19 0.0244 0.57 8 17.2 0.29 4 1.8169 8.43 Max 12.43 39 0.0341 0.85 19 24.0 0.44 14 2.6111 21.60 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HD2 HIS 18 - QG2 VAL 79 4.54 15 0.31 0.58 ++++++++ ++ ++ ++* peak 498 Upper HE1 HIS 18 - QE LYS 114 3.42 12 0.19 0.31 ++ +*+++ ++ + ++ peak 14 Upper QD PHE 26 - QB MET 35 4.06 7 0.19 0.48 + + ++ +*+ peak 757 Upper HA ASP 28 - QD PHE 132 4.26 6 0.13 0.34 +* + + ++ peak 1588 Upper HA PRO 29 - QD1 ILE 32 3.76 6 0.11 0.33 + +* + + + peak 2993 Upper HA VAL 31 - H MET 35 4.98 10 0.21 0.51 +++* + ++ +++ peak 2714 Upper H ILE 32 - QD1 ILE 32 4.18 6 0.11 0.33 + *+ + + + peak 3772 Upper HA LEU 36 - HG LEU 36 3.41 9 0.12 0.30 ++ + +++ +*+ peak 3072 Upper HA ILE 42 - QQG VAL 75 3.99 15 0.25 0.34 + +++* ++ +++++ +++ peak 2793 Upper HA ILE 42 - QB LEU 76 4.12 9 0.18 0.42 + + + + ++ + * + peak 2839 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.57 0.69 +++++++++++++++++++* peak 3258 Upper H VAL 43 - HB VAL 43 3.53 15 0.19 0.29 + ++++ ++ +++ + +*++ peak 1506 Upper QG1 VAL 43 - H VAL 75 4.53 19 0.29 0.43 +++++++++++++*+++ ++ peak 2946 Upper HB2 LEU 47 - HB VAL 71 4.35 10 0.21 0.48 + + + ++ * + + + + peak 3641 Upper QQD LEU 47 - HA VAL 100 4.11 7 0.19 0.30 ++ +* + + + peak 2171 Upper HB2 PRO 48 - HA GLU 70 4.56 12 0.19 0.33 *+ ++ ++ ++++ + + peak 4406 Upper QD PRO 48 - QQG VAL 71 3.90 20 0.66 0.85 ++++++++++++++++*+++ peak 1554 Upper QD PHE 50 - HB VAL 71 4.84 15 0.32 0.48 +++ ++++*+ ++++ + + peak 3633 Upper HA ARG 54 - HD1 TRP 130 3.88 6 0.16 0.57 + +* ++ + peak 312 Upper QD2 LEU 59 - QD TYR 95 4.86 12 0.20 0.55 ++++ + ++++*+ + peak 2198 Upper H ASP 106 - H SER 108 4.84 20 0.38 0.49 ++++++++++++++++*+++ peak 2020 Upper HA TRP 130 - HD1 TRP 130 3.88 8 0.19 0.58 *+++ + +++ peak 736 Upper HZ2 TRP 130 - HB3 TRP 135 4.41 6 0.15 0.70 + + * + ++ peak 550 Upper QE LYS 141 - HA ILE 144 4.19 19 0.26 0.60 +++ +++++++*++++++++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 19 0.32 0.37 +++*+++++++ ++++++++ peak 2091 VdW HA ASP 28 - CD PRO 29 2.60 19 0.29 0.31 ++++++++++++ +++*+++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 6 0.11 0.32 + *+ + + + VdW CG2 ILE 32 - C ILE 32 2.90 10 0.15 0.33 + ++ + + * ++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.27 0.30 +++++++++++++++*++++ VdW O LEU 47 - HG21 VAL 71 2.30 7 0.12 0.39 ++ *+++ + VdW HA PHE 50 - CD1 PHE 50 2.60 6 0.09 0.32 + + * + + + VdW HA PHE 50 - HD1 PHE 50 2.00 6 0.12 0.44 + + * + + + VdW N VAL 71 - CG2 VAL 71 2.85 13 0.17 0.24 +++ * ++++ +++ + + VdW O ASN 120 - C LYS 121 2.80 9 0.18 0.42 +++ + ++ + *+ VdW CG TRP 135 - C TRP 135 2.90 8 0.12 0.26 ++ +* +++ + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.29 0.32 ++++++++*+++++++++++ VdW HA LYS 156 - CD PRO 157 2.60 6 0.10 0.26 ++ + + + * Angle PSI ILE 32 -54.00 -34.00 9 4.82 8.29 + ++ ++ * +++ Angle PHI VAL 34 -81.00 -61.00 9 4.50 10.61 ++++ ++ * + + Angle PHI LEU 36 -115.00 -83.00 9 4.43 9.10 ++ + + *+ + ++ Angle PSI THR 39 120.00 150.00 16 13.52 21.60 + ++++ ++ ++*++ ++++ Angle PHI ILE 42 -128.00 -98.00 13 5.99 9.52 +++ ++ *+ ++++++ Angle PSI LEU 47 94.00 144.00 17 7.47 10.51 +++ +++ +++++*+ ++++ Angle PSI CYS 62 148.00 170.00 8 4.35 9.62 + + + + +* ++ Angle PHI ILE 63 -151.00 -129.00 9 4.30 10.65 + ++ + + ++ *+ 25 violated distance constraints. 8 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.95 +/- 0.29 A (0.67..1.69 A; 20 structures) Average heavy atom RMSD to mean : 1.47 +/- 0.29 A (1.15..2.19 A; 20 structures)