Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.77 9 0.0137 0.47 4 15.5 0.22 0 0.6135 3.58 2 5.82 8 0.0137 0.64 6 14.6 0.27 0 0.5991 4.29 3 6.00 13 0.0150 0.68 2 16.4 0.27 0 0.5999 4.29 4 6.12 9 0.0145 0.50 4 16.7 0.23 0 0.5974 2.94 5 6.33 10 0.0139 0.50 5 16.9 0.23 0 0.7206 3.96 6 6.34 14 0.0146 0.66 4 15.0 0.27 0 0.6170 4.17 7 6.50 18 0.0155 0.49 1 14.8 0.25 0 0.4967 2.27 8 6.50 9 0.0141 0.49 5 17.0 0.23 0 0.7339 3.77 9 6.50 9 0.0140 0.51 6 15.6 0.24 0 0.5731 3.39 10 6.55 13 0.0150 0.72 2 15.5 0.26 0 0.5845 4.31 11 6.56 11 0.0152 0.65 4 16.9 0.27 0 0.6176 4.01 12 6.72 13 0.0148 0.69 3 16.2 0.26 0 0.5973 4.03 13 6.82 10 0.0138 0.67 9 16.6 0.27 0 0.6174 4.53 14 6.90 18 0.0154 0.64 2 17.0 0.27 0 0.5958 4.10 15 6.91 10 0.0144 0.71 5 18.2 0.27 0 0.6552 4.70 16 7.08 12 0.0147 0.48 7 17.7 0.23 1 0.6895 5.27 17 7.12 9 0.0147 0.67 4 16.2 0.26 0 0.6809 4.83 18 7.14 17 0.0159 0.52 2 16.5 0.23 0 0.5907 3.36 19 7.23 12 0.0143 0.64 5 15.9 0.27 0 0.6412 4.55 20 7.26 19 0.0151 0.47 5 16.8 0.24 0 0.6220 2.52 Ave 6.61 12 0.0146 0.59 4 16.3 0.25 0 0.6222 3.94 +/- 0.44 3 0.0006 0.09 2 0.9 0.02 0 0.0526 0.74 Min 5.77 8 0.0137 0.47 1 14.6 0.22 0 0.4967 2.27 Max 7.26 19 0.0159 0.72 9 18.2 0.27 1 0.7339 5.27 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 9 0.12 0.41 + +* ++++ ++ peak 4152 Upper HG3 PRO 58 - H ALA 417 5.23 9 0.19 0.25 + * +++++ + + peak 11291 Upper H GLN 59 - HG2 GLN 59 4.34 6 0.07 0.24 + +* + ++ peak 835 Upper QB GLN 59 - QB ALA 416 3.51 13 0.20 0.29 + +*+ +++++++ + + peak 18137 Upper HB2 LEU 96 - QD TYR 352 4.80 9 0.21 0.27 * + ++ + + + + + peak 18341 Upper QD1 LEU 96 - HG13 ILE 100 5.39 8 0.19 0.25 + *+ ++ + + + peak 3468 Upper HA VAL 104 - QD2 LEU 118 4.62 9 0.13 0.34 + ++ +++ * + + peak 3938 Upper HA ALA 115 - QG1 VAL 119 4.21 6 0.12 0.29 + * + + + + peak 3959 Upper QB ALA 116 - QB GLN 359 3.51 12 0.21 0.30 +++ ++++++* + + peak 8137 Upper H ALA 117 - HG3 PRO 358 5.23 20 0.28 0.32 ++++++++++*+++++++++ peak 1291 Upper HB VAL 119 - HG2 PRO 358 4.41 20 0.59 0.72 +++++++++*++++++++++ peak 18428 Upper QG2 VAL 119 - QD TYR 352 4.35 20 0.35 0.39 ++++++++++*+++++++++ peak 10350 Upper H ARG 344 - HD2 ARG 344 5.50 9 0.13 0.40 + +* ++++ ++ peak 14152 Upper H GLN 359 - HG2 GLN 359 4.34 7 0.08 0.25 + ++ + +*+ peak 10835 Upper HA ALA 361 - HB3 GLN 364 4.29 9 0.18 0.28 + + +*++ + + + peak 14210 VdW CG HIS 51 - C HIS 51 2.90 10 0.19 0.25 + + +* + + ++ + + VdW CG GLU 67 - C GLU 67 2.90 10 0.13 0.24 ++ + ++ + * + ++ VdW H LEU 118 - CG LEU 118 2.55 11 0.21 0.27 ++ + +++++* + + VdW H LEU 118 - HG LEU 118 1.95 6 0.15 0.22 + ++ ++ * VdW CG HIS 351 - C HIS 351 2.90 10 0.18 0.25 + + + ++ ++ +*+ VdW CG GLU 367 - C GLU 367 2.90 8 0.13 0.24 ++ + + * + ++ VdW H LEU 418 - CG LEU 418 2.55 17 0.20 0.23 ++++++ ++++++++*+ + 15 violated distance constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.35 +/- 0.09 A (0.23..0.60 A; 20 structures) Average heavy atom RMSD to mean : 0.75 +/- 0.06 A (0.63..0.92 A; 20 structures)