Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 5.73 43 0.0092 0.28 0 0.0048 0.03 12 19.0 0.35 0 0.8784 3.73 2 6.41 35 0.0091 0.36 0 0.0050 0.03 17 20.6 0.36 0 0.8843 3.66 3 6.49 39 0.0101 0.47 0 0.0060 0.03 15 20.0 0.37 0 0.7796 4.35 4 6.78 36 0.0092 0.34 0 0.0040 0.02 16 21.3 0.34 0 1.0006 4.19 5 7.03 52 0.0116 0.41 0 0.0060 0.04 13 19.9 0.33 0 0.8360 4.49 6 7.27 42 0.0106 0.52 0 0.0049 0.04 14 21.6 0.35 1 1.1764 6.97 7 7.29 43 0.0102 0.36 0 0.0051 0.03 19 21.6 0.33 4 1.3453 7.58 8 7.39 41 0.0100 0.40 0 0.0047 0.02 18 22.5 0.42 0 0.9047 4.49 9 7.78 53 0.0111 0.41 0 0.0044 0.02 15 23.5 0.37 2 1.2760 6.85 10 7.81 49 0.0125 0.73 0 0.0065 0.04 16 22.0 0.31 1 1.1808 6.66 11 7.88 55 0.0121 0.37 0 0.0046 0.03 16 22.1 0.39 0 0.8903 3.59 12 7.99 59 0.0120 0.40 0 0.0094 0.05 16 23.1 0.37 3 1.2144 7.09 13 8.02 56 0.0127 0.54 0 0.0073 0.04 15 23.0 0.38 1 1.0243 5.34 14 8.07 50 0.0128 0.72 0 0.0088 0.04 14 22.7 0.34 1 1.1192 7.46 15 8.08 60 0.0128 0.53 0 0.0075 0.05 13 21.8 0.43 3 1.1919 6.97 16 8.12 54 0.0116 0.47 0 0.0041 0.02 18 22.9 0.34 2 1.2628 6.62 17 8.28 53 0.0119 0.57 0 0.0098 0.06 18 23.5 0.40 1 0.9531 5.18 18 8.39 59 0.0123 0.56 0 0.0113 0.05 14 23.5 0.38 4 1.3009 7.34 19 8.43 51 0.0117 0.45 0 0.0041 0.03 15 23.0 0.45 5 1.3188 6.80 20 9.07 58 0.0144 0.77 0 0.0060 0.03 12 23.9 0.35 0 0.9600 4.16 Ave 7.62 49 0.0114 0.48 0 0.0062 0.04 15 22.1 0.37 1 1.0749 5.68 +/- 0.79 8 0.0014 0.13 0 0.0021 0.01 2 1.3 0.03 2 0.1781 1.43 Min 5.73 35 0.0091 0.28 0 0.0040 0.02 12 19.0 0.31 0 0.7796 3.59 Max 9.07 60 0.0144 0.77 0 0.0113 0.06 19 23.9 0.45 5 1.3453 7.58 Cut 0.10 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HZ PHE 23 - QG1 VAL 63 4.04 10 0.08 0.25 +*+ + +++ ++ + peak 9836 Upper HG3 LYS 24 - HB3 GLN 25 6.40 7 0.07 0.23 ++ + + ++ * peak 11373 Upper HB2 GLN 25 - QG2 VAL 63 3.31 19 0.30 0.42 +++++*++++ +++++++++ peak 9830 Upper HA LEU 26 - QD1 LEU 26 3.58 8 0.08 0.16 ++ + + * ++ + peak 268 Upper QD1 LEU 26 - QD1 LEU 29 3.72 8 0.08 0.18 + ++ + * ++ + peak 8075 Upper HB3 PRO 33 - HD2 LYS 34 5.01 8 0.11 0.23 + + ++ * + ++ peak 10523 Upper HG3 LYS 34 - H ARG 35 4.56 9 0.09 0.24 + +++ *++++ peak 6179 Upper HA ARG 35 - H MET 68 6.80 17 0.17 0.40 ++++++ ++++*++ ++ ++ peak 9801 Upper O ARG 35 - H LEU 39 2.00 8 0.09 0.23 + *++ + ++ + Upper QE MET 46 - HG2 ARG 49 5.16 14 0.14 0.24 +++++ + +++ + +*++ peak 10491 Upper QE MET 46 - HB VAL 53 4.18 20 0.18 0.22 ++++*+++++++++++++++ peak 10689 Upper H GLN 47 - HG3 GLN 47 3.98 16 0.12 0.19 +++++++*++ ++ ++ ++ peak 1128 Upper HG12 ILE 56 - HB VAL 63 5.48 6 0.09 0.18 + *+ + + + peak 8356 Upper HA ILE 58 - QG1 VAL 63 4.64 11 0.10 0.22 ++ ++ + +++ *++ peak 9877 Upper HG2 MET 59 - QD2 LEU 64 4.07 7 0.09 0.13 * +++ ++ + peak 8374 HG3 MET 59 - QD2 LEU 64 Upper HA LEU 64 - QD2 LEU 95 5.50 6 0.07 0.12 + + * + ++ peak 9838 Upper QD2 LEU 64 - QD TYR 115 4.98 6 0.08 0.15 + + ++*+ peak 9848 Upper HA ASP 65 - HB3 LEU 95 6.08 10 0.12 0.77 + ++ +++ +++* peak 8385 Upper O ASP 65 - H LEU 69 2.00 10 0.08 0.20 + + ++ * + + +++ Upper HG2 MET 68 - HA LEU 95 4.63 10 0.09 0.15 + + +++ ++ + + * peak 10942 Upper QG1 VAL 71 - QE TYR 112 6.80 20 0.22 0.28 ++++++++++++++++*+++ peak 8529 Upper HB VAL 73 - HE3 TRP 88 6.80 19 0.12 0.16 +++++ ++++++++*+++++ peak 4769 Upper QG2 VAL 80 - QE TYR 117 4.64 6 0.08 0.14 + + + + +* peak 8764 Upper HB3 GLU 81 - QD1 LEU 87 4.46 20 0.25 0.28 ++++++++++++++++++*+ peak 10061 Upper QG1 VAL 82 - HB3 LEU 87 4.82 20 0.13 0.15 ++++++++++++++*+++++ peak 8879 Upper QG2 VAL 82 - HA LEU 87 5.94 20 0.15 0.17 ++++++++++*+++++++++ peak 10054 Upper QG2 VAL 82 - HB3 LEU 87 5.29 20 0.12 0.13 ++++++++*+++++++++++ peak 8878 Upper HA LYS 85 - QD1 LEU 87 4.79 20 0.11 0.13 +++*++++++++++++++++ peak 10064 Upper HG3 LYS 85 - H LYS 86 4.66 6 0.09 0.13 + * + +++ peak 10046 Upper O GLU 90 - H GLY 94 2.00 20 0.15 0.20 +++++++++++++++++++* Upper H THR 92 - HG LEU 97 5.43 6 0.08 0.12 + + + *+ + peak 9013 Upper HB THR 92 - HB3 LEU 95 5.48 6 0.08 0.11 + + +* ++ peak 9022 Upper QD1 LEU 95 - H ASN 96 4.73 13 0.11 0.14 +++++ + + +++ +*+ peak 7129 Upper QD1 LEU 95 - HB3 ASN 96 6.02 18 0.13 0.15 +*++++++++ +++++ +++ peak 9069 Upper HB3 ASN 96 - H LEU 97 3.96 19 0.17 0.21 ++++++++*++++++++++ peak 7152 Upper HG LEU 97 - QD1 ILE 101 4.64 12 0.11 0.18 + ++++ +++++ *+ peak 10179 Upper HD2 ARG 109 - H LYS 114 6.80 10 0.12 0.30 + ++ + + +++* + peak 10738 Upper HD2 ARG 109 - HA LEU 132 6.80 12 0.14 0.33 ++ + ++* + +++++ peak 11039 Upper QG2 THR 110 - QE MET 113 3.53 7 0.10 0.19 + + + + + *+ peak 9333 Upper QG2 THR 110 - HD3 LYS 114 3.98 9 0.07 0.19 + + + +*+ +++ peak 10638 Upper HB2 TYR 112 - HB2 TYR 115 6.80 7 0.09 0.17 + +++ + + * peak 10727 Upper QE MET 113 - QE TYR 117 5.23 17 0.17 0.29 ++++++ ++++ *+++ +++ peak 10189 Upper H LYS 114 - HE3 LYS 114 4.91 6 0.05 0.12 + + +*+ + peak 3820 Upper H LYS 114 - QE TYR 115 4.71 20 0.18 0.23 ++++++++++++++++*+++ peak 9311 Upper HA LYS 114 - HD3 LYS 114 4.32 8 0.08 0.30 + + * ++++ + peak 3737 Upper HA LYS 114 - QD TYR 117 5.36 8 0.10 0.14 + + + +*++ + peak 11491 Upper HB2 LYS 114 - HD2 LYS 114 3.75 7 0.06 0.16 ++ + ++ + * peak 3789 Upper HG2 LYS 114 - HE2 LYS 114 3.86 6 0.06 0.20 + + +*+ + peak 3813 Upper H TYR 115 - H TYR 117 5.18 11 0.10 0.23 ++ ++ + +* + + + + peak 9406 Upper O GLU 131 - H ALA 135 2.00 18 0.12 0.15 +++++++* +++++++++ + Upper O LEU 132 - H ILE 136 2.00 20 0.13 0.15 +++++++++++++++++++* Upper O ILE 136 - H ARG 140 2.00 7 0.08 0.14 ++ + + *++ Upper HB2 ASP 137 - HB2 ARG 140 5.16 6 0.16 0.59 + +* + + + peak 9709 Upper HB2 ASP 137 - HG2 ARG 140 5.69 6 0.05 0.12 + * + + + + peak 10346 Upper HA SER 138 - HG2 ARG 141 5.54 6 0.07 0.13 ++++ + * peak 9718 VdW HA MET 11 - CD PRO 12 2.60 15 0.22 0.30 ++++ +++ +++ ++*++ VdW N PHE 23 - CG PHE 23 2.85 10 0.10 0.21 +++ + +++ *+ + VdW HG2 LYS 36 - C LYS 36 2.50 7 0.14 0.26 + * +++ + + VdW HA ILE 56 - CD PRO 57 2.60 20 0.27 0.28 +++++++++*++++++++++ VdW CG GLN 62 - C GLN 62 2.90 7 0.18 0.24 + + + + + * + VdW H VAL 63 - CG1 VAL 63 2.55 14 0.24 0.34 +*++++++++ + ++ + VdW CG2 VAL 63 - C VAL 63 2.90 18 0.24 0.29 ++++++*++++++++++ + VdW HA VAL 82 - CD2 LEU 87 2.60 18 0.21 0.23 +++ ++*+++++++++++ + VdW HD21 LEU 87 - C LEU 87 2.50 8 0.09 0.24 + ++ + + ++ * VdW HD22 LEU 87 - C LEU 87 2.50 7 0.08 0.24 *++ +++ + VdW O LEU 95 - CB ASN 96 2.90 20 0.24 0.27 ++++++++++*+++++++++ VdW HA LEU 97 - CD PRO 98 2.60 17 0.23 0.26 +++*++++++ +++++ ++ VdW H TYR 117 - HD2 PRO 118 1.95 20 0.36 0.45 ++++++++++++++++++*+ VdW CB TYR 117 - CD PRO 118 3.20 20 0.31 0.32 ++++++++++++++++*+++ VdW HB3 TYR 117 - CD PRO 118 2.60 20 0.29 0.33 ++++++++++++++++++*+ VdW HB3 TYR 117 - HD3 PRO 118 2.00 20 0.27 0.31 ++++++++++++++++++*+ Angle PSI GLN 47 -54.40 -33.00 6 3.45 7.58 +* ++ + + 55 violated distance restraints. 16 violated van der Waals restraints. 1 violated angle restraint. RMSDs for residues 25..141: Average backbone RMSD to mean : 0.25 +/- 0.05 A (0.15..0.34 A; 20 structures) Average heavy atom RMSD to mean : 0.71 +/- 0.06 A (0.61..0.82 A; 20 structures)