Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.03 8 0.0149 0.47 4 9.7 0.30 4 1.4538 9.39 2 3.18 13 0.0171 0.51 3 10.6 0.30 2 1.2379 8.36 3 3.44 18 0.0174 0.30 4 11.3 0.25 6 1.4647 8.07 4 3.51 11 0.0159 0.49 6 10.7 0.30 5 1.6134 10.70 5 3.67 16 0.0168 0.44 6 12.4 0.27 3 1.3426 8.35 6 4.00 14 0.0170 0.50 6 12.8 0.31 5 1.5544 8.22 7 4.12 19 0.0171 0.35 7 13.1 0.33 5 1.5587 8.31 8 4.18 8 0.0170 0.43 9 11.8 0.32 5 1.7580 10.15 9 4.25 24 0.0251 0.61 3 12.1 0.28 3 1.3139 7.43 10 4.28 17 0.0207 0.62 6 12.7 0.30 6 1.6288 8.52 11 4.36 16 0.0198 0.43 6 11.9 0.28 10 1.9953 12.15 12 4.39 17 0.0166 0.29 9 13.6 0.33 5 1.6321 9.78 13 4.40 19 0.0207 0.46 7 12.1 0.33 5 1.6189 9.98 14 4.79 25 0.0197 0.41 9 13.5 0.30 8 2.0482 10.36 15 4.81 21 0.0245 0.59 4 13.0 0.32 5 1.7365 9.89 16 4.87 8 0.0161 0.50 14 13.4 0.37 5 1.5959 10.19 17 5.09 28 0.0223 0.44 5 14.6 0.26 6 1.9576 9.46 18 5.12 17 0.0231 0.59 7 13.6 0.30 5 1.6813 10.16 19 5.16 21 0.0280 0.95 5 12.4 0.33 4 1.5430 10.38 20 5.25 31 0.0246 0.52 8 15.9 0.26 5 1.7287 9.05 Ave 4.30 18 0.0197 0.50 6 12.6 0.30 5 1.6232 9.44 +/- 0.65 6 0.0037 0.14 3 1.4 0.03 2 0.2085 1.12 Min 3.03 8 0.0149 0.29 3 9.7 0.25 2 1.2379 7.43 Max 5.25 31 0.0280 0.95 14 15.9 0.37 10 2.0482 12.15 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - QD1 LEU 15 3.15 6 0.08 0.95 + ++ + *+ peak 1380 Upper HA LEU 15 - QD2 LEU 15 3.04 6 0.07 0.30 + ++ + *+ peak 1374 Upper HB3 LEU 15 - HG LEU 15 2.55 6 0.07 0.29 * ++ + ++ peak 52 Upper QD PHE 26 - H PHE 147 5.50 8 0.09 0.28 + + + + +++* peak 681 Upper HB2 LEU 47 - HB VAL 71 5.00 7 0.08 0.36 + + *+ ++ + peak 2440 Upper H PHE 53 - HB3 ARG 54 4.87 6 0.07 0.30 + +*+ ++ peak 1464 Upper QG1 VAL 79 - H GLU 83 4.00 10 0.15 0.41 ++ + ++ + +++* peak 170 Upper H GLY 101 - HG13 ILE 102 5.50 8 0.18 0.47 + + + ++++ * peak 1954 Upper H GLY 101 - QD1 ILE 102 4.49 6 0.06 0.14 ++ + + * + peak 1957 Upper HG2 ARG 104 - H ASP 106 4.69 9 0.09 0.25 *+ +++ + + ++ peak 454 Upper HG3 ARG 104 - H GLU 109 4.96 18 0.17 0.26 + +++++++ ++++*+++++ peak 250 Upper H TRP 135 - HE3 LYS 136 5.50 7 0.06 0.20 * + + +++ + peak 722 Upper H ARG 137 - HG LEU 138 5.09 7 0.15 0.59 + + + + * ++ peak 1140 Upper QD1 LEU 138 - HD2 HIS 139 4.34 8 0.12 0.43 + + * + + +++ peak 483 VdW HA THR 39 - CD PRO 40 2.60 16 0.27 0.30 + + ++*++++++++ +++ VdW N ILE 102 - CD1 ILE 102 3.05 8 0.13 0.26 + * + ++++ + VdW C VAL 103 - CG ARG 104 3.10 10 0.20 0.25 +* ++ + ++ + ++ VdW N LEU 138 - CD2 LEU 138 3.05 6 0.10 0.32 + + * + ++ Angle PSI LEU 47 94.00 144.00 16 6.30 9.78 + ++++++ ++*++ ++ ++ Angle PSI GLY 101 123.00 153.00 19 7.23 10.36 + +++++++++++*++++++ Angle PHI ILE 102 -140.00 -120.00 20 8.93 10.30 +++++++++++++*++++++ Angle PSI TRP 135 -52.00 -32.00 8 4.98 12.15 + + * +++ ++ 14 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.98 +/- 1.03 A (3.60..6.74 A) Average heavy atom RMSD to mean : 5.50 +/- 1.06 A (4.12..7.30 A)