Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.82 1 2.6 0.54 0 2.6 0.19 0 0.2 0.03 2 1.31 1 4.2 0.53 0 5.0 0.16 0 0.5 0.04 3 1.42 4 4.4 0.52 0 4.8 0.20 0 0.4 0.04 4 1.48 2 4.0 0.21 3 5.1 0.44 0 0.5 0.08 5 1.49 2 3.5 0.32 3 4.5 0.52 0 0.4 0.05 6 1.49 1 3.5 0.24 3 4.5 0.48 0 0.5 0.07 7 1.53 2 4.6 0.54 0 4.8 0.18 0 0.6 0.06 8 1.54 4 5.1 0.46 1 4.8 0.31 0 0.5 0.06 9 1.61 3 3.9 0.35 4 5.5 0.35 0 0.6 0.05 10 1.54 3 4.4 0.30 2 5.1 0.34 0 0.5 0.08 Ave 1.42 2 4.0 0.40 2 4.7 0.32 0 0.5 0.05 +/- 0.22 1 0.6 0.12 1 0.7 0.13 0 0.1 0.01 Min 0.82 1 2.6 0.21 0 2.6 0.16 0 0.2 0.03 Max 1.61 4 5.1 0.54 4 5.5 0.52 0 0.6 0.08 Constraints violated in 1 or more structures: # mean max. 1 5 10 Upper HN ALA 7 - QB LEU 77 5.00 2 0.08 0.23 * + Upper HA ILE 15 - HB THR 16 4.00 1 0.07 0.28 * Upper QG2 THR 16 - HN LEU 58 6.00 1 0.03 0.20 * Upper HB2 LEU 19 - QB SER 20 5.60 2 0.13 0.26 + * Upper HE ARG 23 - HA VAL 49 5.00 1 0.03 0.21 * Upper QQG VAL 26 - HB VAL 37 7.40 4 0.17 0.27 ++ *+ Upper HN LYS 27 - QB LEU 30 5.00 1 0.06 0.22 * Upper HA GLU 52 - HN ASN 53 3.00 9 0.39 0.54 +++ ++*+++ Upper HA LYS 57 - HN ALA 61 4.00 1 0.08 0.24 * Upper HA LYS 60 - HN ARG 62 4.00 1 0.12 0.24 * VdW HN GLU 18 - HN LEU 19 1.90 1 0.04 0.20 * VdW HB3 LEU 19 - HN SER 20 1.95 1 0.10 0.30 * VdW HN GLU 52 - HN ASN 53 1.90 3 0.20 0.52 +*+ VdW HN ASN 53 - HD2 PRO 54 1.95 5 0.23 0.35 +++ *+ VdW CB ASN 53 - HD3 PRO 54 2.40 5 0.19 0.26 ++* ++ VdW HN GLY 55 - HN SER 56 1.90 1 0.08 0.31 * 10 violated distance constraints. 6 violated van der Waals constraints. 0 violated angle constraints. Hydrogen bonds: # 1 5 10 HZ2 LYS 9 - O GLY 5 1 + HN PHE 13 - O LYS 36 10 ++++++++++ HN VAL 14 - O TYR 47 10 ++++++++++ HN ILE 15 - O THR 38 10 ++++++++++ HN THR 16 - O VAL 49 10 ++++++++++ HN ARG 21 - O GLU 18 2 + + HN ARG 21 - O LEU 19 1 + HN ARG 23 - O ARG 21 10 ++++++++++ HH1 ARG 23 - O THR 16 2 + + HH1 ARG 23 - N GLY 51 2 + + HH21 ARG 23 - O GLU 18 1 + HH21 ARG 23 - N LEU 19 1 + HN GLU 25 - O PRO 22 3 +++ HN VAL 26 - O PRO 22 7 ++++ +++ HN LYS 27 - O ARG 23 10 ++++++++++ HZ2 LYS 27 - O PHE 13 1 + HN ALA 28 - O GLU 24 10 ++++++++++ HN LEU 29 - O GLU 25 10 ++++++++++ HN LEU 30 - O VAL 26 10 ++++++++++ HN ARG 31 - O LYS 27 10 ++++++++++ HE ARG 31 - O ALA 28 1 + HN ARG 32 - O LEU 29 10 ++++++++++ HH22 ARG 32 - NH1 ARG 31 1 + HN LEU 33 - O LEU 29 7 ++ + +++ + HN LEU 33 - O LEU 30 3 + + + HN GLY 34 - O LEU 30 10 ++++++++++ HN LYS 36 - O LEU 11 6 + + +++ + HN THR 38 - O PHE 13 10 ++++++++++ HG1 THR 38 - O PHE 13 1 + HG SER 42 - O VAL 41 1 + HN THR 45 - O ARG 43 1 + HN SER 46 - O THR 12 9 +++++++++ HN VAL 49 - O VAL 14 5 + + + + + HN VAL 50 - O LEU 69 10 ++++++++++ HE2 GLU 52 - OD1 ASN 53 1 + HZ1 LYS 57 - N LEU 58 1 + HZ2 LYS 57 - O GLY 55 1 + HN LEU 58 - O GLY 55 5 +++ ++ HN GLU 59 - O SER 56 10 ++++++++++ HZ1 LYS 60 - O SER 42 3 ++ + HZ1 LYS 60 - O LYS 60 1 + HZ2 LYS 60 - O SER 42 1 + HZ2 LYS 60 - O THR 45 2 + + HZ2 LYS 60 - O LYS 60 1 + HN ALA 61 - O LYS 57 10 ++++++++++ HN ARG 62 - O LEU 58 7 + +++ +++ HN ALA 63 - O GLU 59 10 ++++++++++ HN GLY 65 - O ARG 62 8 +++++ +++ HN VAL 66 - O ALA 61 2 + + HN LEU 69 - O LEU 48 9 +++++ ++++ HN LEU 74 - O THR 70 10 ++++++++++ HN TYR 75 - O GLU 71 10 ++++++++++ HN ARG 76 - O GLU 72 6 + +++++ HN LEU 77 - O GLU 73 10 ++++++++++ HN LEU 78 - O LEU 74 10 ++++++++++ HN GLU 79 - O TYR 75 10 ++++++++++ HN ALA 80 - O ARG 76 10 ++++++++++ HN ARG 81 - O LEU 77 10 ++++++++++ HH22 ARG 81 - O ARG 81 3 + + + HN THR 82 - O LEU 78 10 ++++++++++ HG1 THR 82 - O LEU 78 2 + + HN GLY 83 - O GLU 79 9 +++++ ++++ HN LEU 89 - O LYS 85 8 ++ +++++ + HN VAL 90 - O ALA 86 10 ++++++++++ HN GLY 91 - O GLU 87 10 ++++++++++ HN SER 92 - O GLU 88 1 + 66 hydrogen bonds. Pairwise RMSDs for residues 1..92: Mean global backbone RMSD : 0.94 +/- 0.17 A (0.50..1.42 A) Mean global heavy atom RMSD: 1.74 +/- 0.17 A (1.34..2.15 A) 1 2 3 4 5 6 7 8 9 10 1 1 0.97 0.85 0.79 0.84 1.00 0.78 0.98 1.19 1.42 2 1.84 2 0.98 0.81 0.93 0.87 1.09 0.78 1.23 1.15 3 1.76 1.77 3 0.89 0.50 0.81 0.82 0.87 0.79 1.07 4 1.68 1.69 1.70 4 0.81 0.65 0.94 0.76 1.13 1.04 5 1.60 1.66 1.54 1.52 5 0.73 0.93 0.82 0.93 1.07 6 1.63 1.65 1.54 1.44 1.34 6 1.05 0.77 1.02 0.94 7 1.77 1.89 1.54 1.74 1.74 1.64 7 1.06 1.04 1.19 8 1.79 1.69 1.88 1.70 1.67 1.71 1.94 8 0.92 1.06 9 2.00 2.15 1.75 2.11 1.92 1.94 1.85 1.66 9 0.91 10 2.07 1.83 1.54 1.80 1.72 1.61 1.61 1.88 1.67 10 Residue local RMSD/segment global RMSD/residue backbone heavy atoms backbone heavy atoms 1 0.00 0.00 3.50 4.15 2 0.72 1.93 2.36 4.52 3 0.39 1.63 2.80 5.59 4 0.47 1.47 1.86 2.12 5 0.36 1.27 1.04 1.00 6 0.23 1.02 0.69 1.70 7 0.21 1.13 0.39 0.43 8 0.13 0.97 0.52 1.21 9 0.14 0.96 0.65 1.43 10 0.11 0.70 0.66 0.67 11 0.12 0.29 0.54 0.73 12 0.07 0.68 0.44 0.51 13 0.06 0.61 0.30 1.12 14 0.07 0.66 0.25 0.27 15 0.09 0.37 0.32 0.62 16 0.13 0.41 0.43 0.57 17 0.16 0.93 0.60 0.64 18 0.49 1.26 0.85 2.11 19 0.44 1.21 1.26 1.60 20 0.17 1.23 1.31 1.48 21 0.11 0.99 1.03 2.63 22 0.07 1.44 0.68 0.77 23 0.07 1.20 0.53 1.75 24 0.07 1.46 0.48 1.54 25 0.04 1.06 0.49 1.65 26 0.05 0.90 0.48 0.52 27 0.05 0.48 0.42 0.99 28 0.06 0.64 0.48 0.52 29 0.05 0.73 0.47 0.95 30 0.04 1.12 0.52 1.06 31 0.04 1.48 0.56 1.95 32 0.09 1.42 0.58 2.68 33 0.11 1.19 0.49 0.59 34 0.08 0.28 0.47 0.50 35 0.14 0.69 0.48 0.58 36 0.12 0.61 0.35 1.25 37 0.06 0.71 0.36 0.42 38 0.05 0.73 0.27 0.63 39 0.06 0.84 0.29 1.21 40 0.08 0.93 0.33 0.84 41 0.10 0.65 0.50 1.01 42 0.09 1.10 0.57 0.62 43 0.10 1.33 0.73 1.94 44 0.18 1.28 0.77 1.86 45 0.18 0.89 0.52 0.56 46 0.10 0.68 0.60 0.72 47 0.06 0.74 0.46 1.07 48 0.06 0.71 0.34 0.63 49 0.11 0.39 0.29 0.40 50 0.10 0.23 0.36 0.43 51 0.20 1.09 0.64 0.78 52 0.19 1.21 0.86 2.47 53 0.13 1.10 0.71 1.25 54 0.09 0.51 0.61 0.66 55 0.11 0.34 0.60 0.61 56 0.09 0.60 0.59 0.81 57 0.05 0.58 0.55 1.06 58 0.05 0.89 0.51 0.70 59 0.03 0.80 0.53 1.60 60 0.06 0.80 0.41 0.76 61 0.05 1.09 0.43 0.46 62 0.04 1.07 0.55 2.25 63 0.04 1.22 0.67 0.71 64 0.09 0.56 0.70 1.20 65 0.18 0.87 0.67 0.77 66 0.13 0.60 0.56 1.11 67 0.07 0.53 0.58 0.67 68 0.09 0.48 0.36 0.43 69 0.10 0.49 0.35 0.95 70 0.08 0.86 0.38 0.49 71 0.07 1.29 0.51 1.64 72 0.06 1.45 0.53 2.15 73 0.07 1.38 0.48 1.38 74 0.05 1.11 0.54 1.37 75 0.03 1.20 0.52 1.20 76 0.03 1.14 0.43 1.80 77 0.02 1.01 0.38 0.82 78 0.04 0.73 0.41 0.68 79 0.04 0.64 0.41 1.02 80 0.04 0.77 0.40 0.42 81 0.05 0.63 0.43 1.17 82 0.06 0.66 0.50 0.74 83 0.12 0.87 0.51 0.58 84 0.17 1.14 0.42 1.71 85 0.19 1.12 0.47 1.78 86 0.07 1.09 0.51 0.55 87 0.07 1.13 0.63 1.78 88 0.07 1.08 0.65 1.82 89 0.05 0.76 0.72 0.85 90 0.39 0.66 0.93 1.03 91 0.84 1.48 1.29 1.81 92 0.00 0.00 3.45 4.21