Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.82 17 0.0116 0.41 6 10.9 0.31 7 1.8879 13.80 2 4.66 30 0.0133 0.24 8 13.3 0.37 7 1.9380 13.27 3 5.47 18 0.0157 0.64 9 13.8 0.31 6 1.8686 15.10 4 5.76 15 0.0225 1.23 10 9.5 0.30 9 1.8932 12.57 5 6.11 22 0.0195 0.81 10 12.6 0.37 10 1.9840 13.14 6 6.11 22 0.0172 0.57 14 13.7 0.40 9 1.9359 13.96 7 6.43 31 0.0212 0.58 11 13.2 0.31 7 1.9239 12.77 8 6.46 34 0.0192 0.44 9 16.0 0.36 7 1.9022 12.29 9 6.47 27 0.0166 0.41 12 16.1 0.30 10 2.1532 12.98 10 6.49 29 0.0183 0.60 14 14.6 0.33 9 1.9853 12.86 11 6.57 34 0.0196 0.60 10 13.7 0.39 8 2.0012 11.99 12 6.69 22 0.0202 0.83 14 14.5 0.30 8 1.9724 12.39 13 6.73 23 0.0156 0.67 14 15.6 0.38 10 2.3266 12.52 14 7.03 31 0.0222 0.74 7 14.3 0.36 10 2.0574 13.71 15 7.05 35 0.0201 0.62 8 16.3 0.35 10 2.2142 13.79 16 7.08 41 0.0211 0.63 10 15.2 0.39 11 2.1788 13.20 17 7.08 34 0.0192 0.63 12 15.3 0.39 12 2.1295 13.29 18 7.14 32 0.0223 0.82 13 13.8 0.36 8 1.9443 14.39 19 7.16 38 0.0186 0.65 13 17.0 0.35 12 2.1976 12.77 20 7.19 33 0.0220 0.85 13 14.2 0.36 10 1.9879 12.27 Ave 6.38 28 0.0188 0.65 11 14.2 0.35 9 2.0241 13.15 +/- 0.86 7 0.0029 0.20 2 1.8 0.03 2 0.1274 0.77 Min 3.82 15 0.0116 0.24 6 9.5 0.30 6 1.8686 11.99 Max 7.19 41 0.0225 1.23 14 17.0 0.40 12 2.3266 15.10 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HD2 HIS 18 4.16 8 0.05 0.21 + + + + * + ++ peak 493 Upper HD2 HIS 18 - QG2 VAL 79 3.86 8 0.14 0.37 + + + + + + *+ peak 498 Upper HA ASN 19 - QG1 VAL 79 5.50 12 0.09 0.17 + ++ + +++ ++ +*+ peak 121 Upper HA ILE 42 - HB2 LEU 76 4.26 6 0.06 0.22 + + ++ * + peak 2839 Upper HG LEU 47 - HB3 PHE 50 5.50 10 0.10 0.24 +*+ + ++ ++ ++ peak 2241 Upper H ARG 58 - QD1 LEU 59 5.50 11 0.09 0.22 +++*+ +++ ++ + peak 2174 Upper HB3 LEU 59 - QD TYR 60 5.43 10 0.08 0.19 +++ ++ + +* + + peak 50 Upper HG LEU 59 - H CYS 62 4.78 6 0.10 0.41 + + ++ + * peak 925 Upper HB3 LYS 121 - H ASP 123 5.50 10 0.14 0.41 +++ * + ++++ + peak 747 Upper HG3 ARG 137 - H HIS 139 4.16 19 0.22 0.37 ++++++ ++++*++++++++ peak 1999 VdW HA ASP 28 - CD PRO 29 2.60 19 0.25 0.30 ++*++++++++++ ++++++ VdW O LEU 36 - CB ASP 37 2.90 20 0.26 0.36 +++++++++++++*++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++*++++++++ VdW HA VAL 64 - CD PRO 65 2.60 10 0.17 0.25 *++ + ++ ++ ++ VdW CG2 VAL 64 - HD2 PRO 65 2.60 10 0.12 0.28 +++ + ++ ++ *+ VdW CG2 VAL 75 - C VAL 75 2.90 11 0.17 0.32 ++ + + +++* +++ VdW O ASN 120 - C LYS 121 2.80 19 0.32 0.40 +++++*+++++++++ ++++ VdW HA ASP 123 - CD PRO 124 2.60 19 0.25 0.31 +++++++++++++++ +*++ VdW CG2 ILE 144 - C ILE 144 2.90 16 0.20 0.30 +++++++ *+ + ++++++ Angle PSI VAL 34 -51.00 -31.00 13 5.46 9.19 + +++++++ + + + * + Angle PSI MET 35 -35.00 -15.00 20 10.73 12.53 ++++++++++++++++++*+ Angle PHI LEU 36 -115.00 -83.00 20 9.18 10.42 +++++++++++*++++++++ Angle PSI LEU 36 -34.00 10.00 20 13.14 15.10 ++*+++++++++++++++++ Angle PSI LEU 47 94.00 144.00 19 6.31 9.52 ++++++* ++++++++++++ Angle PSI VAL 64 143.00 169.00 7 2.51 6.09 *+ + ++ + * Angle PSI MET 117 116.00 154.00 16 6.22 9.96 ++ +++ +++ + +*+++++ Angle PHI TRP 118 -129.00 -69.00 16 6.13 10.58 + +++++++ + +*+++++ Angle PSI ASN 120 -9.00 11.00 11 4.91 6.92 +++++ ++ ++ *+ 10 violated distance constraints. 9 violated van der Waals constraints. 9 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.50 +/- 0.08 A (0.34..0.64 A; 20 structures) Average heavy atom RMSD to mean : 1.06 +/- 0.07 A (0.93..1.20 A; 20 structures)