Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.28 15 0.0142 0.47 5 10.6 0.37 0 1.0359 4.94 2 3.73 14 0.0118 0.30 7 11.1 0.31 2 1.6516 20.04 3 3.76 28 0.0181 0.47 5 11.1 0.34 2 1.0329 8.15 4 3.92 9 0.0138 0.53 7 9.5 0.39 2 1.6624 20.02 5 3.99 13 0.0147 0.48 10 12.1 0.34 2 0.9394 6.53 6 4.03 21 0.0156 0.31 7 13.1 0.33 1 1.0536 7.71 7 4.07 6 0.0092 0.24 6 11.0 0.44 5 1.8785 19.81 8 4.13 22 0.0140 0.23 4 11.8 0.39 2 1.8432 20.74 9 4.48 29 0.0192 0.45 9 12.4 0.33 2 0.9836 5.61 10 4.54 18 0.0174 0.50 6 12.3 0.41 1 1.6576 19.50 11 4.54 30 0.0187 0.35 8 12.9 0.36 2 1.2258 6.59 12 4.58 25 0.0241 0.99 3 10.6 0.30 2 1.2456 8.33 13 4.65 27 0.0212 0.54 6 12.1 0.31 3 1.2684 8.06 14 5.25 24 0.0218 0.67 9 12.2 0.40 3 1.2182 9.17 15 5.42 28 0.0185 0.41 10 14.1 0.40 2 1.5796 15.88 16 5.47 29 0.0231 0.49 10 13.9 0.40 2 1.0882 7.42 17 5.48 17 0.0198 0.53 9 12.9 0.44 1 1.7084 20.46 18 5.52 25 0.0178 0.36 8 14.2 0.40 3 1.8565 19.95 19 5.62 33 0.0233 0.65 7 14.0 0.34 3 1.3668 6.51 20 5.79 28 0.0242 0.83 9 13.9 0.31 2 1.2292 7.64 Ave 4.61 22 0.0180 0.49 7 12.3 0.37 2 1.3763 12.15 +/- 0.73 7 0.0041 0.18 2 1.3 0.04 1 0.3125 6.17 Min 3.28 6 0.0092 0.23 3 9.5 0.30 0 0.9394 4.94 Max 5.79 33 0.0242 0.99 10 14.2 0.44 5 1.8785 20.74 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.76 6 0.14 0.50 + + + + + * peak 160 Upper HB VAL 43 - H VAL 75 4.39 8 0.21 0.65 ++ + +++ *+ peak 2552 Upper HA ALA 45 - HB3 GLU 105 5.50 11 0.11 0.35 + + + ++*+++ ++ peak 3509 Upper HB THR 46 - HB VAL 103 4.06 9 0.08 0.31 ++ + + + + * ++ peak 3539 Upper QE PHE 50 - H VAL 98 5.50 6 0.09 0.25 ++* ++ + peak 1873 Upper HB3 LEU 59 - HD3 ARG 97 5.50 19 0.21 0.45 ++++++ ++++++*++++++ peak 3428 Upper HG LEU 59 - QE TYR 95 4.20 6 0.07 0.26 ++ + + +* peak 512 Upper QD1 LEU 59 - H CYS 62 5.50 7 0.08 0.67 + + ++ +* + peak 1972 Upper H GLU 85 - HB3 LEU 87 5.01 7 0.09 0.18 *+ ++ ++ + peak 468 Upper HG2 ARG 97 - H VAL 98 5.32 6 0.05 0.20 + * + ++ + peak 1910 Upper HD3 ARG 97 - H VAL 98 5.50 6 0.08 0.34 ++ * + ++ peak 2523 Upper HB VAL 100 - H GLY 101 3.69 7 0.07 0.22 + + + *+ ++ peak 703 Upper QG2 VAL 103 - H ASP 106 5.50 16 0.17 0.27 ++* + +++++++++ +++ peak 1988 Upper H ASP 106 - H SER 108 4.97 9 0.12 0.37 + + + + ++*+ + peak 453 Upper H ASN 107 - H SER 108 3.42 8 0.07 0.18 + + * + ++ + + peak 424 Upper HB THR 146 - H PHE 147 3.72 6 0.05 0.18 + +* + + + peak 811 VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +*++++++++++++++++++ VdW CB TYR 60 - CD PRO 61 3.20 17 0.28 0.38 ++++++++++ +*+++++ VdW CG1 VAL 64 - C VAL 64 2.90 6 0.10 0.33 +* + + + + VdW O ASP 106 - CB ASN 107 2.90 6 0.10 0.31 * + + + ++ VdW O ASP 106 - HB3 ASN 107 2.30 6 0.13 0.44 + ++ + *+ VdW CG2 ILE 144 - C ILE 144 2.90 7 0.20 0.33 + ++ ++ + * Angle PSI LEU 47 94.00 144.00 15 5.86 8.69 ++++++* ++++ + +++ Angle PSI ASP 106 -48.00 -12.00 8 8.16 20.74 + + +* + + ++ 16 violated distance constraints. 2 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.98 +/- 0.17 A (0.77..1.46 A; 20 structures) Average heavy atom RMSD to mean : 1.54 +/- 0.14 A (1.33..1.85 A; 20 structures)