Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.99 11 0.0185 0.61 11 14.8 0.28 6 1.8595 12.25 2 6.21 9 0.0169 0.32 9 15.8 0.33 7 2.0051 15.97 3 6.28 8 0.0197 0.61 10 14.9 0.29 5 1.8354 10.53 4 6.32 8 0.0172 0.35 11 17.5 0.41 5 1.7074 8.96 5 6.37 17 0.0198 0.39 9 16.4 0.28 6 1.7591 12.43 6 6.45 10 0.0176 0.40 8 16.1 0.30 7 2.1047 16.23 7 6.82 8 0.0167 0.34 10 17.6 0.41 8 2.1592 16.60 8 6.94 13 0.0220 0.88 8 15.0 0.44 7 1.8266 13.29 9 7.13 14 0.0195 0.38 11 17.6 0.37 5 1.8921 16.43 10 7.28 19 0.0224 0.62 7 16.8 0.30 6 1.7911 9.31 11 7.31 11 0.0179 0.35 13 16.6 0.40 13 2.3762 14.61 12 7.50 19 0.0203 0.34 13 17.3 0.31 11 2.2406 14.14 13 7.89 14 0.0198 0.42 16 19.3 0.40 6 1.8030 15.32 14 8.04 13 0.0213 0.93 15 17.3 0.32 14 2.1650 12.15 15 8.07 10 0.0196 0.56 18 18.6 0.44 9 1.8969 10.45 16 8.15 12 0.0212 0.86 11 17.9 0.33 10 2.2070 14.29 17 8.20 18 0.0211 0.44 16 19.4 0.30 7 2.1021 11.84 18 8.85 19 0.0221 0.40 13 19.2 0.37 10 2.2176 14.40 19 9.00 19 0.0227 0.56 15 21.0 0.33 9 1.7800 8.13 20 10.25 26 0.0236 0.38 20 22.6 0.37 12 2.3340 13.47 Ave 7.45 14 0.0200 0.51 12 17.6 0.35 8 2.0031 13.04 +/- 1.08 5 0.0020 0.19 3 2.0 0.05 3 0.2060 2.51 Min 5.99 8 0.0167 0.32 7 14.8 0.28 5 1.7074 8.13 Max 10.25 26 0.0236 0.93 20 22.6 0.44 14 2.3762 16.60 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 17 - HA3 GLY 78 3.97 9 0.13 0.35 ++ +++ + *++ peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 9 0.17 0.42 ++ +++ * +++ peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 6 0.16 0.56 + ++ + *+ peak 3330 Upper HA ILE 42 - QQG VAL 75 3.99 18 0.24 0.33 ++ ++++ ++++++*+++++ peak 2793 Upper QG2 ILE 42 - HA SER 44 4.30 10 0.19 0.30 ++ ++++ + + +* peak 3756 Upper QG1 VAL 43 - H VAL 75 4.52 15 0.23 0.35 ++*+++ +++++ ++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.60 6 0.16 0.33 + + +* + + peak 455 Upper HA ALA 45 - H VAL 103 4.19 6 0.18 0.29 +* +++ + peak 4628 Upper QD PHE 50 - QG1 ILE 63 4.01 6 0.12 0.39 +++*+ + peak 172 Upper QD2 LEU 87 - QE TYR 116 4.32 6 0.14 0.28 + + * ++ + peak 527 Upper HA ASP 88 - QD TYR 116 4.37 6 0.16 0.30 + + * + + + peak 785 Upper QE LYS 141 - HA ILE 144 4.19 15 0.22 0.56 ++ ++ ++++++*+++ + peak 2844 VdW HA ASP 28 - CD PRO 29 2.60 19 0.28 0.31 +* +++++++++++++++++ VdW O ASN 33 - CA ASP 37 2.90 7 0.19 0.25 + + ++ + *+ VdW O LEU 36 - CB ASP 37 2.90 8 0.22 0.37 + ++ ++* + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +*++++++++++++++++++ VdW CB TYR 60 - CD PRO 61 3.20 9 0.17 0.44 + +*+ + + ++ + VdW CG1 VAL 90 - C VAL 90 2.90 7 0.18 0.28 *++ ++ ++ VdW CG MET 117 - C MET 117 2.90 7 0.14 0.24 + + + + + + * VdW O ASN 120 - C LYS 121 2.80 8 0.19 0.33 + ++ * + + + + VdW HA ASP 123 - CD PRO 124 2.60 9 0.17 0.30 ++ + * ++ ++ + VdW CG2 ILE 144 - C ILE 144 2.90 17 0.26 0.28 ++++ *+ ++++++++++ + VdW O HIS 167 - C VAL 168 2.80 8 0.09 0.24 +*+ + + + + + Angle PHI VAL 34 -81.00 -61.00 10 5.44 9.96 * + ++ +++ +++ Angle PSI VAL 34 -51.00 -31.00 11 4.66 5.99 +*++ ++ +++ + + Angle PSI MET 35 -35.00 -15.00 9 4.40 10.06 ++ ++ +*+ + + Angle PSI LEU 36 -34.00 10.00 8 6.27 16.60 + +* +++ + + Angle PSI THR 39 120.00 150.00 20 9.86 16.43 ++++++++*+++++++++++ Angle PSI LEU 47 94.00 144.00 13 5.62 11.84 + + + +++ +++*+++ Angle PHI VAL 90 -72.00 -52.00 11 3.44 7.21 +++ +*+ + + ++ + Angle PHI ASN 93 -85.00 -59.00 10 4.36 7.62 + + +++* + ++ + Angle PSI ASN 120 -9.00 11.00 7 4.99 8.35 + * + + + + + Angle PSI PHE 143 -53.00 -33.00 6 3.92 5.72 + ++ + * + 12 violated distance constraints. 10 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.75 +/- 0.12 A (0.54..1.02 A; 20 structures) Average heavy atom RMSD to mean : 1.32 +/- 0.12 A (1.14..1.62 A; 20 structures)