Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.89 9 0.0100 0.27 5 6.4 0.30 1 0.7853 7.49 2 2.04 6 0.0085 0.27 6 7.0 0.33 1 0.8820 7.78 3 2.13 8 0.0111 0.39 6 7.4 0.28 0 0.6056 4.38 4 2.67 6 0.0107 0.37 8 7.9 0.33 1 0.8231 9.14 5 2.74 10 0.0090 0.20 10 8.7 0.37 0 0.6486 4.12 6 3.15 16 0.0166 0.44 5 9.2 0.30 0 0.8929 4.95 7 3.59 13 0.0161 0.55 7 10.7 0.34 0 0.8031 3.96 8 3.64 12 0.0175 0.68 12 8.4 0.30 1 0.7326 5.32 9 3.86 19 0.0164 0.38 7 10.5 0.41 2 1.1113 7.73 10 4.68 11 0.0184 0.66 7 11.3 0.31 2 1.8363 22.80 11 4.86 30 0.0223 0.66 4 11.5 0.33 3 1.6277 13.06 12 5.58 16 0.0223 0.58 5 8.3 0.26 10 2.6295 17.34 13 5.78 23 0.0273 0.98 6 9.7 0.39 4 1.6199 11.45 14 6.29 28 0.0218 0.66 11 15.4 0.46 5 1.5851 9.15 15 6.94 28 0.0297 0.92 6 11.5 0.56 2 1.1694 9.50 16 7.41 23 0.0269 0.66 8 11.2 0.30 15 3.0070 19.06 17 9.05 19 0.0320 1.20 8 11.6 0.42 10 2.7158 18.49 18 9.83 13 0.0294 1.01 13 11.7 0.41 11 3.4102 20.95 19 9.96 33 0.0347 1.25 12 15.3 0.36 8 2.2471 16.47 20 10.57 31 0.0415 1.53 18 12.4 0.39 6 1.5560 10.07 Ave 5.33 18 0.0211 0.68 8 10.3 0.36 4 1.5344 11.16 +/- 2.75 9 0.0091 0.35 3 2.4 0.07 4 0.8349 5.86 Min 1.89 6 0.0085 0.20 4 6.4 0.26 0 0.6056 3.96 Max 10.57 33 0.0415 1.53 18 15.4 0.56 15 3.4102 22.80 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA PHE 21 - QG1 VAL 22 5.18 7 0.06 0.19 + +* + +++ peak 2423 Upper HA PHE 21 - QG2 VAL 22 5.18 7 0.06 0.19 + + + +* + + peak 2425 Upper HA CYS 62 - QE TYR 95 5.22 7 0.08 0.28 + + + * + ++ peak 1634 Upper QG2 ILE 63 - HA MET 117 5.50 6 0.07 0.24 + ++ +* + peak 1726 Upper H VAL 103 - HA LYS 110 5.50 10 0.16 1.20 ++ + ++ + +*+ + peak 1123 Upper QQG VAL 103 - H MET 111 3.24 6 0.07 0.45 ++ + + * + peak 262 Upper HB3 ARG 104 - H GLU 109 4.78 8 0.14 0.74 ++ + +++ * + peak 247 Upper HE ARG 104 - H ASP 106 3.69 7 0.07 0.33 ++ ++ * + + peak 457 VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++++*++ VdW N TYR 60 - HD2 PRO 61 2.45 7 0.10 0.27 +++ + + + * VdW CB TYR 60 - CD PRO 61 3.20 9 0.13 0.31 ++++*+ + + + VdW CG2 ILE 102 - CD1 ILE 102 3.00 12 0.15 0.25 +++++*++ ++ + + VdW NE ARG 104 - O ARG 104 2.75 7 0.10 0.37 ++ + + *+ + Angle PHI GLU 105 -69.00 -49.00 8 4.92 22.80 ++ + +* ++ + 8 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..164: Average backbone RMSD to mean : 11.84 +/- 2.25 A (8.53..16.93 A) Average heavy atom RMSD to mean : 12.04 +/- 2.25 A (8.78..17.14 A)