Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.13 11 0.0187 0.88 4 11.9 0.22 1 0.8399 6.77 2 6.19 9 0.0181 0.88 2 11.3 0.22 2 0.8511 6.49 3 6.37 18 0.0196 0.70 2 12.7 0.23 1 0.8307 7.57 4 6.47 18 0.0205 0.70 2 12.9 0.23 1 0.8154 7.50 5 6.55 8 0.0191 0.91 3 11.9 0.27 1 0.8095 7.03 6 6.56 19 0.0201 0.72 1 11.9 0.21 2 0.8924 6.42 7 6.57 19 0.0206 0.71 2 11.9 0.22 1 0.8675 7.45 8 6.62 12 0.0196 0.91 2 12.9 0.22 1 0.8362 6.78 9 6.65 9 0.0187 0.90 2 12.7 0.22 1 0.9309 7.56 10 6.67 9 0.0187 0.88 4 13.1 0.22 1 0.8844 6.73 11 6.81 12 0.0194 0.90 3 12.1 0.21 2 0.8879 6.42 12 6.90 12 0.0202 0.89 5 13.3 0.23 3 0.8934 6.26 13 6.92 13 0.0194 0.88 3 13.9 0.23 1 0.9166 7.24 14 6.97 12 0.0200 0.86 1 13.5 0.21 2 0.8528 6.83 15 6.98 21 0.0215 0.72 2 14.0 0.23 1 0.8861 7.18 16 6.98 11 0.0185 0.92 3 12.8 0.21 2 0.8492 6.36 17 7.09 22 0.0219 0.65 4 13.7 0.25 2 0.9093 6.78 18 7.12 12 0.0197 0.88 3 13.4 0.24 1 0.8602 6.68 19 7.22 15 0.0197 0.83 2 13.1 0.22 1 0.9600 8.14 20 7.28 9 0.0190 0.88 2 12.7 0.23 1 0.8724 7.03 Ave 6.75 14 0.0197 0.83 3 12.8 0.23 1 0.8723 6.96 +/- 0.32 4 0.0009 0.09 1 0.7 0.01 1 0.0379 0.48 Min 6.13 8 0.0181 0.65 1 11.3 0.21 1 0.8095 6.26 Max 7.28 22 0.0219 0.92 5 14.0 0.27 3 0.9600 8.14 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - H ARG 70 5.20 15 0.23 0.31 + ++ +++ * +++++ +++ peak 97 Upper QE TYR 52 - QB ALA 395 4.70 20 0.30 0.33 ++++++++*+++++++++++ peak 234 Upper H GLN 59 - HG2 GLN 59 4.23 7 0.16 0.43 ++ ++ + * + peak 835 Upper H GLN 59 - QG GLN 59 3.57 7 0.12 0.37 *+ ++ + + + peak 835 Upper H GLN 59 - HB VAL 419 3.81 20 0.83 0.92 +++++++++++++++*++++ peak 836 Upper H GLU 60 - QB ALA 63 4.97 9 0.22 0.32 ++ ++ + + + * + peak 863 Upper HG LEU 62 - H ALA 63 4.10 12 0.29 0.64 ++++ +++ ++ + * + peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 15 0.39 0.56 +++++ ++++ ++* + + + peak 2306 Upper H GLU 67 - QD2 LEU 68 5.09 15 0.21 0.29 +++++ ++++ +++ * + + peak 956 Upper QD2 LEU 73 - HG LEU 387 4.59 7 0.12 0.34 ++ + ++ + * peak 8184 Upper H LEU 87 - HG LEU 87 3.44 15 0.23 0.32 ++ +++*++ +++++++ peak 1109 Upper QQG VAL 88 - HA CYS 369 4.54 14 0.22 0.28 *+ + ++++ +++ ++++ peak 3150 Upper H LEU 96 - HA GLN 101 5.44 8 0.19 0.22 + + ++ +++ * peak 462 Upper H VAL 104 - HB VAL 104 3.22 6 0.12 0.39 * + + ++ + peak 728 Upper QB GLN 107 - H LEU 118 5.31 7 0.16 0.31 + +* ++ + + peak 3622 Upper HA PRO 112 - HG LEU 362 4.05 7 0.09 0.25 ++*++ ++ peak 3742 Upper HA ALA 116 - QD2 LEU 362 5.50 6 0.12 0.43 ++ ++ * + peak 3886 Upper HA LEU 122 - QD1 LEU 122 3.23 17 0.23 0.29 +++++*+++ +++ +++ ++ peak 565 VdW CA LEU 62 - CD2 LEU 62 3.00 16 0.21 0.23 ++*+ +++++++ ++ +++ VdW H LEU 118 - CG LEU 118 2.55 7 0.13 0.24 + + ++++ * VdW CA LEU 122 - CD2 LEU 122 3.00 20 0.21 0.22 +++++++++*++++++++++ Angle PSI PRO 58 -41.00 -31.00 20 6.91 8.14 ++++++++++++++++++*+ Angle PHI GLN 59 -77.00 -57.00 6 4.63 6.42 + + *+ ++ 18 violated distance constraints. 3 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.43 +/- 0.17 A (0.20..0.95 A; 20 structures) Average heavy atom RMSD to mean : 0.90 +/- 0.12 A (0.71..1.21 A; 20 structures)