Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.09 8 0.0152 0.51 3 11.4 0.24 0 0.6604 3.99 2 5.25 11 0.0162 0.52 2 12.7 0.22 0 0.6774 4.90 3 5.44 11 0.0152 0.52 4 12.2 0.25 0 0.7030 4.83 4 5.45 12 0.0161 0.54 1 10.7 0.22 0 0.6389 3.82 5 5.46 14 0.0163 0.52 3 12.1 0.25 0 0.6398 4.38 6 5.47 16 0.0169 0.49 3 12.6 0.22 0 0.7286 4.55 7 5.50 13 0.0170 0.55 3 12.2 0.22 0 0.7197 4.99 8 5.52 12 0.0166 0.49 2 12.2 0.22 0 0.6666 4.60 9 5.58 11 0.0174 0.47 2 11.7 0.23 1 0.6752 5.08 10 5.69 14 0.0178 0.48 2 13.1 0.23 1 0.7528 5.31 11 5.75 13 0.0186 0.61 3 12.5 0.22 0 0.7104 4.45 12 5.81 16 0.0174 0.53 1 12.8 0.22 0 0.7272 4.54 13 5.82 14 0.0178 0.57 2 12.5 0.24 1 0.9066 6.51 14 5.85 11 0.0156 0.49 2 11.8 0.23 0 0.6672 4.75 15 5.86 19 0.0182 0.48 5 13.6 0.30 1 0.7384 5.20 16 5.87 10 0.0169 0.63 4 13.4 0.22 0 0.7339 4.13 17 5.90 13 0.0174 0.63 5 12.9 0.26 1 0.7911 5.01 18 5.92 12 0.0183 0.55 5 12.8 0.25 1 0.7337 5.16 19 5.95 13 0.0183 0.70 2 9.9 0.21 1 0.6097 5.19 20 5.95 11 0.0169 0.59 4 12.7 0.24 0 0.6808 3.89 Ave 5.66 13 0.0170 0.54 3 12.3 0.23 0 0.7081 4.77 +/- 0.24 2 0.0010 0.06 1 0.9 0.02 0 0.0629 0.60 Min 5.09 8 0.0152 0.47 1 9.9 0.21 0 0.6097 3.82 Max 5.95 19 0.0186 0.70 5 13.6 0.30 1 0.9066 6.51 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 8 0.21 0.39 + + + + * + ++ peak 4152 Upper QD PHE 47 - H ARG 70 5.20 15 0.24 0.31 +++ +++*++ + +++ ++ peak 97 Upper QE TYR 52 - QB ALA 395 4.70 20 0.26 0.29 ++++++++++++++*+++++ peak 234 Upper HG LEU 62 - H ALA 63 4.10 9 0.22 0.63 + ++ + +++ * + peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 18 0.46 0.55 ++++++*+++++++++ ++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 10 0.20 0.27 +++ + + + + *++ peak 214 Upper H GLU 67 - QD2 LEU 68 5.09 17 0.22 0.27 +++++++++++*++++ + peak 956 Upper HE1 TRP 72 - QD1 LEU 73 5.50 7 0.13 0.26 +*++ + + + peak 261 Upper H ARG 78 - QG MET 83 5.11 6 0.15 0.46 *++ + ++ peak 1022 Upper H LEU 87 - HG LEU 87 3.44 9 0.20 0.39 ++ * ++ ++++ peak 1109 Upper QQG VAL 88 - HA CYS 369 4.54 11 0.19 0.30 ++ +++++ + +* + peak 3150 Upper H VAL 104 - HB VAL 104 3.22 7 0.13 0.39 + *++ + ++ peak 728 Upper QB GLN 107 - H LEU 118 5.31 11 0.19 0.25 ++ ++ + *+ ++ + + peak 3622 Upper HA LEU 122 - QD1 LEU 122 3.23 13 0.19 0.38 ++* ++ +++++ +++ peak 565 VdW CA LEU 62 - CD2 LEU 62 3.00 20 0.22 0.24 ++++++++++++*+++++++ VdW CA LEU 122 - CD2 LEU 122 3.00 17 0.20 0.25 +++ *++++ + ++++++++ 14 violated distance constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.54 +/- 0.24 A (0.27..1.02 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.17 A (0.77..1.30 A; 20 structures)