Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.09 76 0.0051 0.23 1 5.2 0.22 0 0.3011 2.42 2 1.19 104 0.0055 0.24 0 6.2 0.20 0 0.3405 2.19 3 1.28 83 0.0054 0.22 1 6.0 0.24 0 0.3646 2.75 4 1.30 86 0.0055 0.23 0 6.5 0.20 0 0.4199 3.17 5 1.36 87 0.0058 0.31 1 6.1 0.20 0 0.4044 3.63 6 1.41 91 0.0058 0.27 2 6.0 0.24 0 0.3912 3.55 7 1.42 84 0.0060 0.26 1 6.2 0.20 0 0.2829 1.81 8 1.43 87 0.0058 0.23 1 6.9 0.24 0 0.4590 2.99 9 1.43 87 0.0063 0.24 0 5.9 0.20 0 0.3456 2.12 10 1.46 98 0.0064 0.31 1 6.5 0.20 0 0.3116 2.19 11 1.49 93 0.0061 0.32 1 6.0 0.24 0 0.4008 3.52 12 1.50 94 0.0064 0.31 1 5.9 0.24 0 0.3839 2.94 13 1.58 94 0.0060 0.26 0 7.1 0.20 0 0.4807 3.67 14 1.59 97 0.0065 0.26 1 6.6 0.23 0 0.3530 3.06 15 1.61 87 0.0066 0.29 1 6.1 0.23 0 0.3025 1.90 16 1.64 82 0.0060 0.34 2 6.8 0.22 0 0.3620 3.56 17 1.65 102 0.0071 0.38 0 6.2 0.20 0 0.3667 2.61 18 1.67 108 0.0068 0.31 0 6.7 0.19 0 0.4264 2.69 19 1.67 93 0.0068 0.34 1 6.0 0.25 0 0.3257 2.19 20 1.68 99 0.0061 0.22 2 7.5 0.24 0 0.3491 2.17 Ave 1.47 92 0.0061 0.28 1 6.3 0.22 0 0.3686 2.76 +/- 0.17 8 0.0005 0.05 1 0.5 0.02 0 0.0515 0.60 Min 1.09 76 0.0051 0.22 0 5.2 0.19 0 0.2829 1.81 Max 1.68 108 0.0071 0.38 2 7.5 0.25 0 0.4807 3.67 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA MET 1 - HA ASN 51 5.03 11 0.02 0.06 + +* ++++++ + + peak 8003 Upper HA MET 1 - HA ILE 52 5.38 9 0.03 0.16 ++ + + ++ + +* peak 8004 Upper HG2 MET 1 - QD2 LEU 2 4.27 18 0.18 0.27 ++++++++++++++* +++ peak 8058 QD2 LEU 2 - HB3 GLN 50 Upper HA LEU 2 - HB2 ASN 51 6.50 11 0.02 0.06 +++ + ++++ + *+ peak 9132 Upper HG LEU 2 - HG3 GLU 48 4.43 19 0.13 0.24 ++++++++++++*+++++ + peak 10183 Upper QD1 LEU 2 - HG3 GLN 50 5.68 7 0.03 0.14 + ++ +*+ + peak 10626 Upper QD2 LEU 2 - HB3 GLU 48 4.84 6 0.04 0.20 * + + +++ peak 8057 Upper QD2 LEU 2 - HG2 GLN 50 6.50 7 0.03 0.14 ++ + + ++* peak 9098 Upper QD2 LEU 2 - HD21 ASN 51 5.86 16 0.05 0.09 ++++ ++*+++ +++++ + peak 10128 Upper QD2 LEU 2 - HG13 ILE 52 4.07 7 0.10 0.38 + + + ++* + peak 12040 Upper QD1 LEU 3 - HB2 LYS 53 5.86 9 0.02 0.05 +++ ++ * +++ peak 9190 Upper H VAL 5 - H GLU 28 5.10 8 0.02 0.05 + ++ ++* ++ peak 8163 Upper QG1 VAL 5 - H ARG 30 4.14 6 0.01 0.06 + +++ +* peak 8713 Upper QG1 VAL 5 - QD1 LEU 55 3.55 6 0.03 0.13 + ++ + +* peak 9271 QD1 LEU 55 - HG3 ARG 81 Upper QG2 VAL 5 - QD1 LEU 55 4.17 15 0.04 0.07 ++++* + ++++++ ++ + peak 8197 Upper H LEU 6 - QG2 ILE 56 4.50 17 0.04 0.07 ++* ++++ +++++++ +++ peak 8232 Upper HB3 LEU 6 - QG1 VAL 32 4.68 13 0.02 0.06 ++ *++++++ + ++ + peak 8946 Upper HB ILE 7 - QG2 THR 31 3.79 19 0.06 0.09 +++++++++++++++++ +* peak 8732 Upper HB ILE 7 - HG12 ILE 93 5.95 6 0.02 0.08 + + *+ + + peak 10999 Upper QG2 ILE 7 - HB2 SER 9 4.12 13 0.04 0.18 ++ + +++ + ++ *++ + peak 8267 Upper QG2 ILE 7 - HB3 SER 9 4.32 11 0.02 0.04 +++ +*+ + + +++ peak 8265 Upper QD1 ILE 7 - QD1 ILE 15 4.03 14 0.03 0.09 ++++ ++ + +*++ + ++ peak 8469 Upper QG2 ILE 8 - HA GLU 63 4.26 13 0.03 0.07 + + ++++++* ++ + + peak 10745 Upper QD1 ILE 8 - H THR 34 5.43 20 0.05 0.07 ++*+++++++++++++++++ peak 8751 Upper H SER 9 - QD2 LEU 14 4.29 20 0.10 0.21 +++++++++++++++++*++ peak 6107 Upper H SER 9 - H VAL 32 4.35 18 0.05 0.10 ++++++ ++++++++ ++*+ peak 8346 Upper H LEU 14 - H GLU 16 4.32 10 0.02 0.07 ++ + + + ++ ++ * peak 6204 Upper HB2 LEU 14 - HG3 PRO 86 5.67 12 0.03 0.08 ++++ ++*+ + + + + peak 12011 Upper QD1 LEU 14 - QG2 VAL 83 3.07 10 0.02 0.06 ++ +++ ++* + + peak 10402 Upper QD1 LEU 14 - HB THR 84 5.43 15 0.04 0.09 ++++ +++ ++ + + +++* peak 9835 Upper QD1 LEU 14 - H ALA 89 4.13 7 0.01 0.04 + + + + *+ + peak 9925 Upper QD2 LEU 14 - QG2 VAL 83 3.37 17 0.05 0.10 ++++ +++++++++++* + peak 10403 Upper HB2 GLU 16 - HE ARG 19 6.05 7 0.01 0.09 *+ ++ +++ peak 12312 HB3 GLU 43 - HE ARG 46 HB3 GLU 43 - H LYS 47 Upper HB2 GLU 16 - HD2 LYS 20 3.50 14 0.06 0.14 ++++ *++++++ ++ + peak 12058 Upper QB ALA 18 - H ALA 89 5.17 7 0.02 0.05 * +++ ++ + peak 10976 Upper HG3 LYS 20 - H MET 21 4.00 12 0.04 0.20 + +++ +*+ + + +++ peak 6329 HD2 LYS 20 - H MET 21 Upper H MET 21 - HG2 MET 21 4.09 16 0.07 0.12 + *++++ + +++++++ ++ peak 977 Upper H MET 21 - QE MET 21 4.28 17 0.12 0.17 * +++++ +++++++++ ++ peak 6337 Upper H LEU 29 - HG2 ARG 30 6.33 7 0.02 0.14 + ++ + ++ * peak 8665 Upper HB2 ARG 30 - H TYR 41 6.50 20 0.05 0.10 +++++*++++++++++++++ peak 10509 Upper HG3 ARG 30 - H THR 31 4.23 6 0.02 0.07 + + *+ ++ peak 6496 Upper HA LYS 33 - QE TYR 41 6.50 20 0.09 0.12 +++++*++++++++++++++ peak 14608 Upper HG2 LYS 33 - QG2 THR 34 4.06 20 0.06 0.08 ++++++++++*+++++++++ peak 8755 Upper QG2 THR 34 - H ASP 36 4.31 12 0.02 0.06 ++++ +++ + +* ++ peak 8782 Upper HG2 GLU 37 - HG3 LYS 40 6.14 6 0.02 0.07 + * ++ + + peak 11067 Upper HG2 LYS 39 - H LYS 40 3.90 8 0.02 0.11 + + * +++ + + peak 6632 H LYS 40 - HG3 LYS 40 Upper H LYS 40 - HG3 LYS 40 4.18 11 0.03 0.08 ++ ++ ++ + + ++* peak 1817 Upper HB3 LYS 40 - H TYR 41 4.05 6 0.03 0.10 * + + + + + peak 1805 Upper HB3 LYS 40 - H GLU 43 5.69 7 0.01 0.05 ++ + * +++ peak 10610 Upper H TYR 41 - HG LEU 42 4.68 8 0.01 0.04 ++ + *+ + ++ peak 8882 Upper HA TYR 41 - HB2 GLU 44 3.47 7 0.01 0.04 ++ +* + + + peak 1881 Upper HB3 LEU 42 - HG13 ILE 76 4.57 16 0.05 0.10 + ++++*+++ + ++++ ++ peak 10285 Upper QD1 LEU 42 - HG12 ILE 76 4.41 6 0.01 0.04 ++ + * ++ peak 9667 Upper QD2 LEU 42 - HG12 ILE 76 4.03 6 0.01 0.04 + + ++ + * peak 10599 Upper H GLU 44 - HG2 GLU 44 4.28 14 0.04 0.25 + +++ ++ * ++ +++++ peak 6713 Upper HA GLU 44 - HB2 LYS 47 5.11 8 0.02 0.07 ++++ +* + + peak 2133 Upper HB2 ARG 46 - HB2 SER 49 5.55 8 0.03 0.13 + + + + +* ++ peak 9062 HB3 ARG 46 - HB2 SER 49 Upper H GLU 48 - HG3 GLU 48 4.38 6 0.04 0.24 + + * +++ peak 2251 Upper HB2 GLU 48 - HB2 ASN 51 6.50 19 0.21 0.31 +++++++++++*++++++ + peak 10617 Upper HB3 GLU 48 - HA SER 49 4.97 9 0.06 0.21 ++ ++* ++++ peak 9052 Upper HG2 GLU 48 - H SER 49 5.15 6 0.01 0.05 ++++ *+ peak 2250 Upper HA SER 49 - HG12 ILE 52 5.39 6 0.03 0.13 + + * ++ + peak 9055 Upper HB2 SER 49 - QD1 ILE 52 5.95 10 0.06 0.25 +++ * ++++ ++ peak 9067 Upper HB3 SER 49 - QG2 ILE 52 4.08 6 0.02 0.13 + +*+ ++ peak 9072 Upper HB3 SER 49 - QG2 ILE 76 4.96 14 0.03 0.07 ++++++ +++ ++ ++ * peak 9071 Upper H ASN 51 - HA ILE 52 4.25 20 0.12 0.19 ++++++++++*+++++++++ peak 10200 Upper HB3 LYS 53 - H VAL 54 4.17 14 0.03 0.07 + ++* ++++ ++++ ++ peak 6888 Upper QD1 LEU 55 - H PHE 96 5.16 8 0.02 0.07 +*+ + + +++ peak 10045 Upper QD2 LEU 55 - QD1 LEU 57 3.51 19 0.06 0.09 +++++ ++++++++++++*+ peak 10212 Upper H ILE 56 - HB THR 80 5.77 12 0.03 0.06 +++++* ++ + + + + peak 9702 Upper H ILE 56 - H ARG 81 4.48 6 0.01 0.04 + + +*++ peak 9753 Upper HG13 ILE 56 - QB ALA 67 3.82 11 0.02 0.03 +++ + +*+ ++ ++ peak 10677 Upper H LEU 57 - HG LEU 57 4.02 20 0.10 0.13 +++++++++++++++++*++ peak 6933 Upper HA LEU 57 - HB VAL 83 6.35 19 0.08 0.14 +++++ +++++++++++*++ peak 9361 Upper HB3 LEU 57 - HB VAL 83 6.50 20 0.07 0.10 +++++++++++*++++++++ peak 10215 Upper HA VAL 58 - HB3 LEU 64 5.72 20 0.14 0.19 ++++++++*+++++++++++ peak 9370 Upper QG2 VAL 58 - HB3 LYS 82 4.25 11 0.02 0.06 + ++ ++++++ *+ peak 9759 Upper H ASN 60 - HB2 GLU 63 3.88 14 0.03 0.06 +*+++ + ++++++ ++ peak 9413 Upper HA ASN 60 - HD2 LYS 82 4.39 12 0.02 0.04 ++ +++ * ++ +++ + peak 10581 Upper HA GLU 62 - H LYS 66 3.66 20 0.05 0.08 ++*+++++++++++++++++ peak 7060 Upper HB2 GLU 62 - H ASP 65 5.32 11 0.02 0.06 +++++* +++ + + peak 10767 Upper QD1 LEU 64 - HA ASP 65 4.83 10 0.03 0.10 ++ *+ ++ + ++ + peak 9504 Upper QD1 LEU 64 - HD2 LYS 68 4.24 6 0.02 0.09 + ++ +*+ peak 11010 QD1 LEU 64 - HD3 LYS 68 Upper QD1 LEU 64 - HE2 LYS 68 4.47 6 0.02 0.14 ++* + + + peak 10265 QD1 LEU 64 - HE3 LYS 68 Upper QD1 LEU 64 - HG3 LYS 82 5.16 9 0.02 0.05 + + +* ++ + + + peak 9762 Upper H ASP 65 - HB3 LYS 66 4.92 7 0.02 0.06 + * + + ++ + peak 9492 Upper H ASP 65 - H LYS 68 4.74 19 0.06 0.16 +++++++++++++++++*+ peak 10773 Upper HD2 LYS 66 - H ALA 67 6.19 9 0.02 0.07 + + *++++++ peak 7090 Upper QB ALA 67 - QG2 VAL 78 4.14 17 0.03 0.11 ++++ ++++++ ++ ++*++ peak 10194 Upper HG2 GLU 69 - H LEU 70 4.60 9 0.02 0.06 *+ + ++++ + + peak 3116 Upper QB ALA 71 - HB VAL 78 3.68 13 0.04 0.17 + ++++ ++++ +++* peak 9685 Upper HA GLN 72 - QG2 ILE 76 6.01 9 0.02 0.09 + + ++ + ++* + peak 8385 Upper HG3 ARG 79 - H THR 80 3.80 7 0.01 0.04 + ++ + ++ * peak 7302 Upper HA THR 80 - HG3 ARG 81 5.98 6 0.07 0.34 + ++ + *+ peak 10923 Upper HB2 ARG 81 - H LYS 82 3.72 6 0.05 0.26 + ++ + *+ peak 7325 Upper QG1 VAL 83 - HB3 ARG 91 5.44 6 0.01 0.06 ++ * + + + peak 9812 Upper QG2 VAL 83 - H THR 84 4.02 13 0.02 0.05 *++ + ++ + +++ +++ peak 7361 Upper HA ASP 87 - HE3 LYS 90 4.48 14 0.03 0.11 +*+++++ + +++++ + peak 9906 Upper HG3 GLU 88 - H ALA 89 4.46 11 0.04 0.20 + +++ + ++*++ + peak 7405 Upper H LYS 94 - HG2 LYS 94 4.13 7 0.04 0.14 *+ + + + + + peak 7515 Upper H LYS 94 - HG3 LYS 94 4.20 8 0.08 0.20 + ++ + + * + + peak 7516 Upper H LYS 94 - HD2 LYS 94 4.46 7 0.02 0.07 ++ + * + + + peak 7518 H LYS 94 - HD3 LYS 94 Upper H LYS 94 - H PHE 96 3.82 10 0.04 0.15 ++ ++ + *+ + + + peak 7522 Upper HA LYS 94 - HB2 SER 97 4.04 6 0.01 0.09 ++ + + + * peak 4349 Upper HA LYS 94 - HB3 SER 97 4.25 8 0.01 0.04 + + + *+ +++ peak 4355 Upper HB3 LYS 94 - H GLU 95 3.82 19 0.04 0.08 +++++++++++*+++++++ peak 7531 Upper HB2 GLU 95 - HG3 GLU 95 2.95 7 0.02 0.06 +* +++ + + peak 4309 VdW CG LYS 40 - C LYS 40 2.90 7 0.13 0.24 + + + * + + + 107 violated distance restraints. 1 violated van der Waals restraint. 0 violated angle restraints. RMSDs for residues 2..98: Average backbone RMSD to mean : 0.22 +/- 0.04 A (0.16..0.31 A; 20 structures) Average heavy atom RMSD to mean : 0.76 +/- 0.06 A (0.68..0.89 A; 20 structures)