Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.03 29 0.0076 0.51 0 0.0004 0.00 4 3.2 0.25 0 0.1447 1.43 2 1.09 39 0.0082 0.50 0 0.0004 0.00 4 3.3 0.25 0 0.1049 1.02 3 1.19 29 0.0075 0.50 0 0.0008 0.01 4 3.6 0.27 0 0.1396 1.35 4 1.19 33 0.0087 0.51 0 0.0005 0.00 4 3.6 0.25 0 0.1389 1.17 5 1.20 36 0.0086 0.51 0 0.0005 0.00 4 3.5 0.26 0 0.1453 1.48 6 1.26 36 0.0091 0.53 0 0.0004 0.00 4 3.3 0.26 0 0.1478 1.40 7 1.28 36 0.0094 0.51 0 0.0001 0.00 4 3.5 0.27 0 0.1519 1.27 8 1.28 29 0.0085 0.50 0 0.0000 0.00 4 4.0 0.26 0 0.1315 1.07 9 1.29 33 0.0096 0.51 0 0.0001 0.00 4 3.2 0.27 0 0.2077 1.70 10 1.29 48 0.0091 0.51 0 0.0010 0.01 4 3.9 0.27 0 0.1698 1.27 11 1.30 46 0.0087 0.51 0 0.0017 0.01 5 4.1 0.26 0 0.1144 0.89 12 1.30 27 0.0079 0.51 0 0.0000 0.00 5 4.0 0.25 0 0.1924 1.43 13 1.37 29 0.0086 0.50 0 0.0000 0.00 4 4.3 0.26 0 0.1416 1.18 14 1.48 45 0.0085 0.51 0 0.0000 0.00 5 4.6 0.27 0 0.1197 1.16 15 1.51 37 0.0096 0.51 0 0.0000 0.00 5 4.3 0.25 0 0.1583 1.32 16 1.54 40 0.0102 0.51 0 0.0003 0.00 5 3.9 0.25 0 0.1443 1.45 17 1.62 63 0.0099 0.51 0 0.0002 0.00 4 4.9 0.26 0 0.2103 1.99 18 1.65 37 0.0107 0.51 0 0.0013 0.01 5 4.2 0.26 0 0.1785 1.76 19 1.71 39 0.0093 0.50 0 0.0001 0.00 6 4.8 0.29 0 0.1479 1.42 20 1.73 30 0.0115 0.69 0 0.0007 0.00 5 4.0 0.25 0 0.1347 1.31 Ave 1.37 37 0.0091 0.52 0 0.0004 0.00 4 3.9 0.26 0 0.1512 1.35 +/- 0.20 8 0.0010 0.04 0 0.0005 0.00 1 0.5 0.01 0 0.0276 0.25 Min 1.03 27 0.0075 0.50 0 0.0000 0.00 4 3.2 0.25 0 0.1049 0.89 Max 1.73 63 0.0115 0.69 0 0.0017 0.01 6 4.9 0.29 0 0.2103 1.99 Cut 0.02 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA PHE 10 - QD1 ILE 11 4.59 15 0.03 0.05 ++++ +++ +++++++ * peak 8063 Upper H ILE 11 - HG12 ILE 11 3.59 14 0.02 0.04 +++++ +*+++ ++ ++ peak 6090 Upper QD1 ILE 11 - H LEU 12 4.76 9 0.02 0.06 + +++++ + * + peak 6101 Upper HB2 LEU 17 - HB2 ASP 18 4.38 7 0.04 0.16 ++* + + ++ peak 8848 Upper HA ASP 26 - HB THR 33 6.00 11 0.02 0.04 ++ ++ + *++++ + peak 11279 Upper H GLN 27 - HB THR 33 5.44 7 0.02 0.03 +* + + + ++ peak 8980 Upper QG2 ILE 28 - H VAL 29 3.07 10 0.02 0.04 + + + + ++++* + peak 766 Upper QD1 ILE 28 - HB THR 33 5.44 14 0.03 0.05 ++ +++++ + ++++ +* peak 9103 Upper HB VAL 29 - HB2 SER 34 5.31 20 0.06 0.07 ++++++++++++*+++++++ peak 8231 Upper QG2 VAL 29 - HB2 SER 34 2.98 14 0.02 0.04 +++ * + ++++ ++ +++ peak 8232 Upper HB2 LYS 31 - HE2 LYS 31 4.26 19 0.08 0.09 +++++ +++++*++++++++ peak 913 Upper HB3 LYS 31 - HD3 LYS 31 2.77 20 0.51 0.53 +++++*++++++++++++++ peak 892 Upper HB3 LYS 31 - HE2 LYS 31 3.12 20 0.14 0.22 +++++*++++++++++++++ peak 914 Upper QG2 THR 33 - H SER 34 3.34 15 0.03 0.04 +++++ ++++++++ + * peak 944 Upper HA SER 34 - HB2 SER 34 2.84 20 0.04 0.04 ++++++++++++++++*+++ peak 947 Upper HB3 PHE 41 - H ARG 44 5.21 6 0.01 0.06 + * + + ++ peak 10901 Upper HZ3 TRP 42 - HA ASP 46 6.00 20 0.04 0.08 +++++++++++*++++++++ peak 10409 Upper HA LYS 58 - HD3 LYS 58 4.50 12 0.02 0.04 ++ ++ *+++++ ++ peak 1816 Upper HD1 TRP 60 - H ILE 61 4.37 16 0.03 0.04 +++++*++++++ +++ + peak 9578 Upper O ALA 62 - H ARG 66 2.00 19 0.04 0.06 ++++++++++ *++++++++ Upper O ALA 64 - H ASN 68 2.00 12 0.03 0.04 +++ +++ + +*+++ Upper O ASP 65 - H VAL 69 2.00 19 0.05 0.06 +++++++++* +++++++++ Upper HA LYS 88 - HG2 LYS 88 3.49 8 0.03 0.09 + +++ + * + + peak 3395 Upper HA LYS 88 - H GLN 89 3.43 10 0.04 0.10 ++ + +* +++ + + peak 7576 Upper HB2 LYS 88 - HG2 LYS 88 2.91 10 0.02 0.04 +++ *++ + +++ peak 3426 Upper HG3 LYS 88 - H GLN 89 4.65 7 0.01 0.04 + * + + +++ peak 7571 Upper HA LYS 98 - HG3 LYS 98 3.18 6 0.04 0.26 + ++ + + * peak 8099 Upper HD3 LYS 98 - QD PHE 99 4.18 6 0.02 0.21 + ++ + + * peak 10148 Upper O PHE 99 - N VAL 102 3.00 20 0.09 0.11 ++++++++++++++++*+++ Upper O PHE 99 - H VAL 102 2.00 20 0.16 0.17 ++++++++++++++++*+++ Upper HG2 PRO 100 - H GLU 101 2.97 20 0.04 0.05 +*++++++++++++++++++ peak 7258 VdW HA TRP 42 - C PRO 43 2.50 20 0.22 0.24 ++*+++++++++++++++++ VdW CG TRP 42 - C TRP 42 2.90 20 0.22 0.24 +++++++++++*++++++++ VdW O PRO 43 - C ARG 44 2.80 20 0.26 0.27 +++++++++++++*++++++ VdW CG2 ILE 61 - C ILE 61 2.90 20 0.25 0.25 ++++++++++++++++*+++ 31 violated distance restraints. 4 violated van der Waals restraints. 0 violated angle restraints. RMSDs for residues 8..80: Average backbone RMSD to mean : 0.15 +/- 0.03 A (0.10..0.21 A; 20 structures) Average heavy atom RMSD to mean : 0.53 +/- 0.04 A (0.45..0.61 A; 20 structures)