Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.44 37 0.0247 0.90 11 14.2 0.35 4 1.5221 7.32 2 6.94 28 0.0191 0.44 12 16.3 0.44 4 1.8990 18.96 3 7.75 43 0.0281 0.57 12 17.5 0.33 3 1.3540 6.25 4 7.93 38 0.0294 0.86 12 16.2 0.31 5 1.6843 10.37 5 7.95 39 0.0245 0.51 10 18.1 0.36 5 2.0430 19.77 6 7.96 38 0.0249 0.53 12 18.0 0.37 4 2.1347 19.70 7 8.28 42 0.0263 0.49 9 18.7 0.34 5 2.1168 18.57 8 9.29 51 0.0316 0.93 12 17.7 0.34 10 2.0505 11.57 9 9.59 44 0.0274 0.57 13 19.6 0.45 5 2.2136 20.02 10 9.63 48 0.0278 0.63 16 19.8 0.40 9 2.2922 19.01 11 9.97 46 0.0328 0.90 17 19.7 0.34 4 1.6906 10.56 12 10.01 41 0.0327 1.39 17 17.0 0.44 7 2.0362 18.86 13 10.14 46 0.0340 1.14 16 16.4 0.44 3 2.0930 19.61 14 10.38 57 0.0360 0.91 10 18.5 0.34 10 2.0941 12.03 15 10.47 47 0.0287 0.88 19 20.3 0.39 7 2.3917 20.57 16 10.56 55 0.0302 0.89 15 20.3 0.47 10 2.5034 20.26 17 10.58 45 0.0299 0.67 17 21.2 0.62 3 1.5277 7.24 18 10.84 48 0.0328 1.11 15 20.9 0.34 9 2.2581 17.51 19 10.85 54 0.0327 0.99 15 19.8 0.46 9 2.3738 19.53 20 11.01 52 0.0279 0.59 22 24.5 0.46 6 2.0740 19.47 Ave 9.33 45 0.0291 0.80 14 18.7 0.40 6 2.0176 15.86 +/- 1.38 7 0.0039 0.25 3 2.2 0.07 2 0.3060 5.00 Min 6.44 28 0.0191 0.44 9 14.2 0.31 3 1.3540 6.25 Max 11.01 57 0.0360 1.39 22 24.5 0.62 10 2.5034 20.57 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA VAL 31 - HB VAL 34 5.06 6 0.08 0.36 + ++ ++ * peak 2663 Upper QG2 VAL 31 - HB ILE 32 5.50 15 0.10 0.20 +++++ + +++ + +++*+ peak 2668 Upper HB2 ASN 33 - QG1 VAL 34 4.66 11 0.11 0.31 ++ ++ + ++++ * + peak 2519 Upper H MET 35 - HG LEU 36 5.50 7 0.13 0.44 + ++*+ ++ peak 1020 Upper H ILE 42 - QG2 VAL 43 4.54 12 0.14 0.32 + + *+ ++ +++++ + peak 1976 Upper HA ILE 42 - HB VAL 43 4.43 10 0.20 0.59 + ++ ++ ++*++ peak 2937 Upper QG2 ILE 42 - HB VAL 75 3.08 18 0.41 1.14 ++ +++++++++*+++ +++ peak 497 Upper QG1 VAL 43 - H VAL 75 4.40 13 0.16 0.37 * + ++ ++ +++++++ peak 2946 Upper HA ALA 45 - H ASP 106 5.27 11 0.10 0.20 + *++ + ++ ++++ peak 456 Upper H THR 46 - QG2 VAL 75 5.50 6 0.09 0.31 + + ++ +* peak 508 Upper HB THR 46 - HB VAL 103 3.61 9 0.16 0.45 +++++ +++* peak 3539 Upper HB2 LEU 47 - HB VAL 71 4.30 7 0.12 0.49 +* ++ ++ + peak 3641 Upper HG LEU 47 - QD1 ILE 63 4.76 9 0.09 0.25 + * +++ +++ + peak 1687 Upper QD2 LEU 47 - QE PHE 50 4.17 6 0.06 0.17 + + ++ +* peak 1529 Upper H PHE 50 - HA PRO 65 5.50 10 0.10 0.18 +++ +++ +*+ + peak 370 Upper H PHE 50 - H GLY 69 5.50 6 0.07 0.17 + + ++ + * peak 642 Upper HB3 PHE 50 - HB ILE 63 5.50 17 0.15 0.24 +++ + + +*++++++++++ peak 2240 Upper QD PHE 50 - HB VAL 71 5.31 9 0.08 0.23 + ++ *+ + ++ + peak 3633 Upper QD PHE 50 - QG2 VAL 71 4.11 7 0.13 0.42 ++ *+ ++ + peak 173 Upper QE PHE 50 - H VAL 98 5.50 11 0.10 0.26 + + + ++* +++ ++ peak 1873 Upper H PHE 53 - H CYS 62 4.80 9 0.12 0.28 + + + +* ++ ++ peak 1470 Upper HB2 LEU 59 - HD3 ARG 97 5.50 16 0.24 0.65 +++ +++ +++ ++ ++*++ peak 3429 Upper HB3 LEU 59 - HD3 ARG 97 5.50 7 0.10 0.52 + + + ++ + * peak 3428 Upper HG LEU 59 - HE3 TRP 118 5.02 15 0.16 0.51 ++*+ ++++++++ + ++ peak 456 Upper QD1 LEU 59 - H CYS 62 5.50 14 0.13 0.25 ++++ ++ +++ +*+++ peak 1972 Upper H VAL 75 - QD1 ILE 102 5.50 15 0.14 0.32 + +++ ++ + +++*++++ peak 2350 Upper QG2 VAL 79 - HB3 LEU 84 5.31 8 0.07 0.25 ++ + + ++* + peak 588 Upper HB3 ASP 82 - H LEU 84 4.66 8 0.10 0.22 + ++* + + + + peak 199 Upper H GLU 85 - QD1 LEU 87 5.50 20 0.25 0.53 +++++*++++++++++++++ peak 2183 Upper HA ASN 86 - HB2 LEU 87 5.50 19 0.35 0.46 ++++++++* ++++++++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 15 0.14 0.41 ++++ ++ *+ ++++++ + peak 638 Upper HB2 ASN 86 - QG1 VAL 90 4.98 6 0.05 0.22 ++ + + * + peak 1868 Upper HB3 ASN 86 - QG1 VAL 90 5.50 15 0.15 0.29 ++++ + + +*+++ ++++ peak 2360 Upper HG LEU 87 - HA GLU 94 5.14 13 0.14 0.27 +++++ + +++ + + + * peak 668 Upper H ARG 97 - QD TYR 116 5.50 14 0.19 0.41 +++ ++++ ++++ +*+ peak 1070 Upper H ARG 97 - QE TYR 116 5.50 17 0.22 0.42 ++*+++++ ++++++ +++ peak 1068 Upper HA THR 99 - QG2 VAL 100 4.82 6 0.17 0.62 + + * + ++ peak 713 Upper HB VAL 100 - H GLY 101 3.29 6 0.14 0.58 + + + + +* peak 968 Upper QG2 VAL 103 - H ASP 106 5.50 13 0.13 0.39 ++++*++++ + +++ peak 1988 Upper QG2 VAL 103 - H SER 108 4.24 7 0.08 0.22 + + + + + * + peak 609 Upper H ASP 106 - H SER 108 3.98 16 0.29 0.93 +++++++* ++++ ++++ peak 453 VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 ++++++++++++++++++*+ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++*++++++++++++++ VdW CG2 ILE 42 - O VAL 75 2.90 6 0.07 0.28 + + ++ +* VdW CD1 LEU 59 - O LEU 59 2.90 6 0.16 0.28 ++ +*++ VdW O LEU 59 - C TYR 60 2.80 14 0.25 0.46 +++ + +++++++ + +* VdW CB TYR 60 - CD PRO 61 3.20 19 0.31 0.43 ++ ++++++++++++++++* VdW CG1 VAL 79 - C VAL 79 2.90 6 0.10 0.25 + + + + + * VdW CG1 VAL 90 - N GLU 91 3.05 14 0.18 0.28 ++++*+ + + +++ ++ + VdW O ASP 106 - CB ASN 107 2.90 13 0.19 0.58 + +++ ++ ++ +*+++ VdW O ASP 106 - HB3 ASN 107 2.30 10 0.24 0.62 + ++ ++ ++* ++ VdW CA PHE 147 - HD1 PHE 147 2.60 9 0.09 0.21 *+ ++++ + + + VdW CA PHE 147 - HD2 PHE 147 2.60 6 0.07 0.21 + +* + ++ Angle PSI LEU 47 94.00 144.00 16 7.41 11.36 + ++*++++ ++++++++ Angle PHI VAL 75 -136.00 -112.00 10 5.09 7.82 + + ++* +++ ++ Angle PHI ASP 88 -73.00 -53.00 10 4.44 7.87 + ++++* + + + + Angle PSI GLU 105 -55.00 -35.00 6 3.51 5.75 + + *+ + + Angle PSI ASP 106 -48.00 -12.00 14 12.93 20.57 + +++ ++ ++ *+++++ 41 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.01 +/- 0.19 A (0.72..1.39 A; 20 structures) Average heavy atom RMSD to mean : 1.53 +/- 0.16 A (1.29..1.88 A; 20 structures)