Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.36 32 0.0037 0.16 0 2.4 0.17 0 0.0674 0.51 2 0.43 36 0.0049 0.23 0 2.1 0.17 0 0.1368 1.09 3 0.45 37 0.0037 0.16 1 2.6 0.22 0 0.1395 1.01 4 0.45 34 0.0041 0.18 1 2.7 0.20 0 0.1222 1.06 5 0.49 36 0.0044 0.17 1 2.6 0.22 0 0.0963 1.04 6 0.50 45 0.0045 0.17 1 2.6 0.23 0 0.1629 0.97 7 0.52 31 0.0050 0.32 0 2.5 0.19 0 0.1525 1.53 8 0.53 30 0.0057 0.35 0 2.2 0.18 0 0.0582 0.56 9 0.54 56 0.0051 0.17 1 2.8 0.24 0 0.0947 0.68 10 0.55 51 0.0058 0.26 0 2.5 0.18 0 0.1690 1.25 11 0.55 51 0.0050 0.17 1 3.0 0.24 0 0.1437 1.35 12 0.55 44 0.0057 0.38 1 2.7 0.22 0 0.1218 1.14 13 0.55 49 0.0056 0.23 0 2.9 0.19 0 0.0502 0.32 14 0.55 43 0.0058 0.37 0 2.6 0.20 0 0.1119 0.78 15 0.56 54 0.0045 0.14 1 3.1 0.24 0 0.2083 1.87 16 0.56 54 0.0050 0.16 1 3.0 0.24 0 0.1574 1.67 17 0.57 40 0.0057 0.27 1 2.4 0.24 0 0.1819 1.45 18 0.57 38 0.0048 0.25 2 2.9 0.23 0 0.1783 1.31 19 0.57 42 0.0051 0.30 2 2.8 0.22 0 0.1872 1.68 20 0.57 30 0.0052 0.25 2 2.5 0.22 0 0.1199 0.76 Ave 0.52 42 0.0050 0.23 1 2.7 0.21 0 0.1330 1.10 +/- 5.71E-02 8 0.0006 0.07 1 0.3 0.02 0 0.0429 0.41 Min 0.36 30 0.0037 0.14 0 2.1 0.17 0 0.0502 0.32 Max 0.57 56 0.0058 0.38 2 3.1 0.24 0 0.2083 1.87 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD TYR 4 - H ILE 52 6.50 13 0.03 0.06 *+ ++ ++ +++ ++++ peak 9137 Upper H LYS 12 - HG3 LYS 12 3.97 6 0.03 0.10 * + + + ++ peak 6155 Upper HB2 LYS 12 - HE3 LYS 12 4.36 8 0.02 0.16 + + ++ + + +* peak 473 Upper H MET 21 - QB ALA 22 4.30 6 0.01 0.03 * ++ + + + peak 6326 Upper H MET 21 - QD1 ILE 93 4.17 7 0.02 0.04 + + +* + ++ peak 8562 Upper HA MET 21 - HG3 LYS 24 4.60 9 0.02 0.08 + ++ + * +++ + peak 8595 Upper HA MET 21 - HD2 LYS 24 4.41 7 0.01 0.04 + + + *+ + + peak 11063 Upper HG2 MET 21 - H ALA 22 5.10 9 0.02 0.06 + ++ + * + ++ + peak 984 Upper HG3 LYS 39 - HD2 LYS 39 2.92 19 0.05 0.07 ++++++++ +++++++*+++ peak 1720 Upper QD1 LEU 42 - H GLU 44 6.50 6 0.02 0.08 ++ ++*+ peak 8975 Upper HA GLU 44 - HE3 LYS 47 5.51 8 0.01 0.03 +++ * + + + + peak 8977 Upper HA ARG 46 - QD1 ILE 76 3.71 8 0.02 0.05 + ++ +* + + + peak 9511 Upper HD3 ARG 46 - HB ILE 76 6.50 10 0.03 0.10 +++ ++ +*++ + peak 9657 Upper HE ARG 46 - HG13 ILE 76 5.01 11 0.03 0.08 ++ + + ++ ++* ++ peak 4053 Upper HB3 LYS 47 - H GLU 48 4.09 10 0.04 0.11 + + + ++ *+ +++ peak 6783 Upper HB2 GLU 48 - HB2 ASN 51 6.50 10 0.02 0.07 + ++ + * +++++ peak 10617 Upper HG3 GLU 48 - H GLN 50 6.50 7 0.02 0.07 + ++ + + *+ peak 11027 Upper HG3 GLU 48 - QG2 ILE 52 6.50 9 0.02 0.09 ++++ ++ *+ + peak 9167 Upper HA LYS 53 - HD3 LYS 53 4.47 8 0.02 0.06 ++ * + + ++ + peak 2389 Upper H VAL 54 - QD1 ILE 76 6.50 10 0.02 0.06 + ++ + ++ * ++ + peak 10888 Upper QD1 LEU 55 - HD3 ARG 81 5.42 11 0.02 0.04 + * +++ + +++ ++ peak 9253 Upper H LEU 57 - HG LEU 57 4.44 17 0.04 0.06 ++++ +++++ *+++ ++++ peak 6939 Upper HA LEU 57 - HB VAL 83 6.50 14 0.03 0.04 ++++ +*+ +++++++ peak 9361 Upper H LEU 64 - HG LEU 64 4.47 14 0.02 0.03 + ++ ++++++ + +++* peak 2826 Upper QD2 LEU 64 - H LYS 82 4.24 7 0.02 0.04 ++ + + *++ peak 10939 Upper HB ILE 76 - HB2 ASP 77 6.50 7 0.02 0.06 + + ++ + +* peak 10893 Upper QD1 ILE 76 - HA VAL 78 6.50 7 0.01 0.04 * + + ++++ peak 10885 Upper HB2 ARG 79 - HG2 ARG 79 2.65 7 0.01 0.05 + + *+ + ++ peak 1349 Upper HB2 ARG 81 - HZ3 TRP 92 5.73 19 0.05 0.08 ++++++++++ +*+++++++ peak 14661 Upper HG2 ARG 81 - HD1 TRP 92 6.50 15 0.04 0.08 + ++ +++*+ + ++ ++++ peak 14637 Upper HG3 ARG 81 - H LYS 82 4.10 20 0.14 0.23 ++++++++++++*+++++++ peak 7328 Upper H LYS 82 - HD3 LYS 82 6.07 17 0.05 0.07 ++++ ++++*++ ++ ++++ peak 7337 Upper QG1 VAL 83 - HZ3 TRP 92 6.50 17 0.05 0.12 +*++++ ++++ +++++ ++ peak 10002 Upper HA ARG 91 - HG3 LYS 94 4.24 10 0.02 0.05 +++++ * ++ + + peak 4220 Upper HA ARG 91 - HE3 LYS 94 6.50 6 0.01 0.04 + + + *++ peak 12238 Upper H LYS 94 - HB3 LYS 94 3.12 9 0.11 0.38 ++ + * + ++++ peak 7514 Upper H LYS 94 - HD2 LYS 94 5.03 9 0.03 0.07 +++ +* + + + + peak 7518 Upper HA LYS 94 - HB3 SER 97 3.78 12 0.06 0.18 + ++ + +*++ ++++ peak 4355 Upper HB3 LYS 94 - HE3 LYS 94 4.15 9 0.02 0.11 ++ ++ + + + +* peak 964 Upper HB3 LYS 94 - H GLU 95 4.04 9 0.05 0.14 ++ * + + ++++ peak 7531 Upper H SER 97 - HB2 SER 97 3.28 7 0.04 0.18 * + + + ++ + peak 7577 Upper HG3 GLU 98 - H GLU 99 4.32 10 0.02 0.04 + + ++ *+ + +++ peak 7612 Upper HB3 LEU 103 - HG LEU 103 2.94 19 0.04 0.08 ++++++++++++++*++ ++ peak 4493 VdW CG2 ILE 52 - C ILE 52 2.90 10 0.20 0.24 +++ ++ +* +++ VdW CG LYS 94 - C LYS 94 2.90 6 0.18 0.24 + + *+++ 43 violated distance restraints. 2 violated van der Waals restraints. 0 violated angle restraints. RMSDs for residues 2..98: Average backbone RMSD to mean : 0.17 +/- 0.02 A (0.12..0.20 A; 20 structures) Average heavy atom RMSD to mean : 0.67 +/- 0.05 A (0.60..0.76 A; 20 structures)