Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.26 22 13.2 0.74 0 3.5 0.11 0 66.5 4.90 2 5.41 21 12.9 0.74 0 4.1 0.13 0 65.7 4.84 3 5.53 21 12.6 0.76 0 3.5 0.14 0 56.1 4.88 4 5.66 24 13.7 0.73 0 4.0 0.17 0 66.9 4.23 5 5.70 25 14.1 0.67 0 4.3 0.20 3 81.5 5.77 6 5.74 24 13.9 0.68 1 5.4 0.24 3 82.9 7.61 7 5.76 24 13.8 0.66 1 3.5 0.26 0 71.7 4.58 8 5.79 25 13.6 0.66 2 4.5 0.21 1 73.7 5.98 9 5.79 23 13.4 0.73 0 3.4 0.13 0 90.1 4.98 10 5.84 25 14.0 0.68 0 3.3 0.18 2 71.1 5.05 11 5.84 26 14.5 0.66 0 3.4 0.18 0 75.2 4.90 12 5.84 27 14.1 0.66 0 4.1 0.16 0 60.5 4.97 13 5.86 23 13.7 0.77 0 3.8 0.19 1 68.3 5.83 14 5.92 26 14.1 0.74 0 4.1 0.19 2 75.4 6.43 15 5.99 26 14.6 0.67 0 4.2 0.19 0 59.4 4.82 16 5.99 21 13.2 0.78 1 4.3 0.28 1 82.5 6.37 17 6.00 25 14.7 0.78 2 5.2 0.25 0 69.1 4.52 18 6.01 24 13.6 0.72 1 4.5 0.22 6 90.6 9.41 19 6.04 23 13.8 0.67 2 5.2 0.32 0 72.2 4.37 20 6.07 25 15.6 0.73 0 4.2 0.14 2 71.3 7.57 Ave 5.80 24 13.9 0.71 1 4.1 0.19 1 72.5 5.60 +/- 0.21 2 0.7 0.04 1 0.6 0.05 2 9.1 1.29 Min 5.26 21 12.6 0.66 0 3.3 0.11 0 56.1 4.23 Max 6.07 27 15.6 0.78 2 5.4 0.32 6 90.6 9.41 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 13 - HN ASN 15 3.24 8 0.24 0.46 + + + * + +++ Upper HA PRO 59 - HN LYS+ 60 2.71 11 0.41 0.74 ++++ + + * +++ + Upper HA ARG+ 53 - HN GLU- 54 3.27 19 0.27 0.37 ++++*++++++++++++ ++ Upper HA LYS+ 108 - HN LYS+ 110 2.52 20 0.46 0.47 ++++*+++++++++++++++ Upper HA LEU 90 - HN GLY 92 2.96 17 0.29 0.44 +++++ +++++ ++++++* Upper HN VAL 62 - HB VAL 62 3.27 3 0.04 0.26 + * + Upper HA ASN 15 - HB3 GLU- 18 3.83 20 0.50 0.56 +++++++++++*++++++++ Upper HN TRP 51 - HB2 TRP 51 2.90 10 0.34 0.68 ++ ++ *+++ + + Upper HN THR 38 - HB THR 38 3.39 1 0.08 0.20 * Upper HA ILE 100 - HB ILE 101 3.92 8 0.19 0.25 + + + + + + +* Upper HB3 LYS+ 20 - HD2 PRO 31 6.10 2 0.07 0.25 +* Upper QD1 ILE 48 - HN THR 61 4.98 1 0.07 0.24 * Upper HN GLN 102 - HN ALA 103 3.89 20 0.33 0.36 +++++++++++++++++++* Upper HN ALA 33 - HN PHE 34 3.98 20 0.44 0.49 +++++++++++++++++*++ Upper HA ASN 15 - HN LEU 17 3.21 20 0.37 0.40 +*++++++++++++++++++ Upper HB2 LEU 17 - HN GLU- 18 3.86 20 0.57 0.63 +++++++++*++++++++++ Upper HA GLN 16 - HN LEU 17 3.02 20 0.54 0.55 +++++++++++++*++++++ Upper HN LEU 17 - HB3 LEU 17 3.52 20 0.30 0.33 +++++++++++++*++++++ Upper HN ALA 93 - HN VAL 94 3.52 20 0.66 0.69 +++++++++++++++++++* Upper HN LYS+ 78 - HB3 LYS+ 78 3.33 2 0.03 0.31 + * Upper HN LYS+ 108 - HA LYS+ 108 2.59 2 0.11 0.24 * + Upper HN VAL 40 - HB VAL 40 3.27 1 0.01 0.21 * Upper HA THR 39 - HN VAL 40 3.27 1 0.02 0.31 * Upper HN SER 69 - HN LYS+ 72 3.39 1 0.01 0.29 * Upper HA ASN 89 - HN LEU 90 3.39 1 0.03 0.21 * Upper HN VAL 94 - HA VAL 94 2.49 20 0.37 0.38 *+++++++++++++++++++ Upper HA GLU- 109 - HN LYS+ 110 2.52 20 0.55 0.57 +*++++++++++++++++++ Upper HN HIS+ 14 - HA ASN 15 3.49 17 0.44 0.58 +++++ +++++*+++ +++ Upper HN THR 46 - HB THR 46 2.99 1 0.03 0.51 * Upper HB ILE 48 - HN GLU- 50 3.21 10 0.19 0.45 ++++ + * + ++ + Upper HB2 LYS+ 44 - HN GLU- 45 3.55 1 0.02 0.34 * Upper HA VAL 87 - HN SER 88 3.21 1 0.05 0.21 * Upper HN ASP- 36 - HN ALA 37 3.58 1 0.03 0.22 * Upper HB3 ASP- 36 - HN ALA 37 3.42 1 0.03 0.24 * Upper HN ALA 37 - HA THR 38 4.23 15 0.24 0.36 ++ +++++*+++ ++ + + Upper HN THR 38 - HN THR 39 3.80 20 0.57 0.78 ++++++++++++++++*+++ Upper HN LYS+ 63 - HN GLU- 64 3.27 2 0.03 0.23 + * Upper HN SER 77 - HB3 LYS+ 78 4.01 5 0.14 0.37 + + + +* Upper HN LYS+ 60 - HN THR 61 2.87 9 0.16 0.31 *+++ ++++ + Upper HB2 LYS+ 78 - HN THR 79 3.52 5 0.10 0.30 * + + + + Upper HA PRO 52 - HN ARG+ 53 2.80 1 0.02 0.44 * Upper HN THR 95 - HN THR 96 4.01 20 0.35 0.37 ++++++++++++*+++++++ Upper HG LEU 17 - HN GLU- 18 4.45 1 0.12 0.21 * Upper HN LYS+ 78 - HG3 LYS+ 78 4.26 2 0.07 0.25 * + Upper HN LYS+ 78 - HG2 LYS+ 78 4.26 4 0.15 0.38 * + + + Upper HE1 TRP 51 - HN GLY 58 4.76 1 0.03 0.26 * Upper HN TRP 51 - HE3 TRP 51 4.73 8 0.14 0.48 + +*+++ + + Upper QB HIS+ 14 - HA ASN 15 4.02 18 0.36 0.57 +++++++++++ +++++ +* Upper QB LYS+ 20 - HN VAL 94 5.14 1 0.11 0.21 * Upper HA SER 49 - QB GLU- 50 4.86 14 0.22 0.28 ++++ + *+ ++++ ++ + Upper QG PRO 59 - QD LYS+ 60 5.08 1 0.06 0.29 * Upper QD PRO 59 - HN LYS+ 60 4.09 10 0.24 0.52 ++++ *+++ + + Upper QD PRO 59 - QG LYS+ 60 5.20 3 0.08 0.37 + + * Angle PHI LEU 17 229.00 273.00 3 4.15 5.82 * + + Angle PSI VAL 47 304.00 324.00 2 3.74 5.76 * + Angle PHI ILE 48 291.00 311.00 4 4.20 7.61 +* + + Angle PSI TRP 51 110.00 138.00 1 0.25 5.05 * Angle PSI ARG+ 53 314.00 334.00 3 2.93 9.41 + + * Angle PHI GLU- 54 256.00 286.00 3 2.18 7.51 + + * Angle PSI ALA 93 109.00 151.00 2 3.77 5.83 + * Angle PHI VAL 94 245.00 279.00 3 3.86 7.57 + + * 53 violated distance constraints. 8 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 1.77 +/- 0.27 A (1.49..2.56 A) Average heavy atom RMSD to mean : 2.39 +/- 0.26 A (2.04..3.10 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 10..108.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 2.13 1.82 1.73 3.08 2.05 2.50 2.58 2.32 2.43 2.70 2.51 2.40 2.20 3.24 1.92 2.79 1.90 3.12 2.84 1.61 2 2.60 2.03 2.19 2.32 1.99 2.12 2.66 1.90 1.88 2.37 2.48 2.76 1.84 2.43 2.39 2.97 2.31 2.80 3.26 1.49 3 2.61 2.84 1.98 2.63 1.89 2.45 2.43 2.27 2.52 2.58 2.34 2.44 2.32 2.86 2.38 2.91 2.31 2.88 2.92 1.56 4 2.63 3.08 2.99 3.00 2.15 2.76 2.34 2.25 2.24 2.91 2.64 2.72 2.42 3.26 2.07 3.21 2.19 3.13 2.96 1.75 5 3.83 3.26 3.58 4.04 3.06 2.42 2.34 2.25 1.99 2.32 2.36 2.74 2.64 1.72 3.16 3.24 2.70 2.36 3.62 1.89 6 2.82 2.67 2.71 3.25 4.04 2.63 2.89 2.72 2.66 2.69 2.40 2.83 1.83 3.01 1.97 3.46 1.93 3.26 2.57 1.75 7 3.43 2.98 3.38 3.70 3.02 3.65 2.23 2.74 2.20 1.63 1.93 1.63 2.62 2.12 2.77 2.84 2.82 2.28 3.14 1.57 8 3.58 3.67 3.63 3.41 3.19 3.96 3.03 2.52 2.28 2.31 2.25 2.02 2.69 2.31 2.62 3.03 2.67 2.23 3.39 1.70 9 2.89 2.73 3.31 2.99 3.41 3.56 3.64 3.61 1.86 2.76 2.69 2.74 2.45 2.72 2.67 3.04 2.40 2.92 3.44 1.78 10 3.35 2.82 3.50 3.19 2.86 3.62 3.01 3.34 3.01 2.42 2.49 2.44 2.23 2.34 2.42 2.74 2.38 2.49 3.36 1.52 11 3.57 3.26 3.45 3.86 3.12 3.54 2.30 3.13 3.78 3.39 1.86 2.02 2.47 2.17 2.72 3.15 2.88 2.36 3.41 1.72 12 3.50 3.67 3.24 3.62 3.20 3.44 3.04 3.38 3.87 3.58 2.86 1.95 2.52 2.16 2.70 3.27 2.39 2.47 2.82 1.58 13 3.41 3.74 3.46 3.59 3.57 3.80 2.48 2.91 3.75 3.40 2.71 2.77 2.89 2.49 2.71 2.60 2.72 2.43 3.18 1.70 14 2.79 2.56 3.10 3.28 3.57 2.67 3.51 3.59 3.08 3.10 3.48 3.57 3.78 2.67 1.68 2.95 1.69 2.77 2.96 1.57 15 4.07 3.37 3.74 4.15 2.38 3.91 2.79 3.28 3.73 3.12 3.02 3.15 3.33 3.49 3.26 3.37 2.88 2.12 3.74 1.97 16 2.71 3.22 3.40 3.04 4.21 2.77 3.90 3.66 3.42 3.40 3.87 3.74 3.80 2.45 4.22 2.76 1.94 2.84 2.97 1.73 17 3.48 3.67 3.68 3.99 4.02 4.19 3.73 3.88 3.80 3.66 4.05 4.19 3.54 3.44 4.24 3.43 3.04 2.57 3.56 2.36 18 2.67 3.13 3.24 3.01 3.83 2.81 3.93 3.79 3.09 3.42 3.95 3.38 3.68 2.54 3.86 2.72 3.73 3.03 2.54 1.64 19 4.05 3.69 3.79 4.05 3.06 4.22 2.95 3.12 3.95 3.34 3.23 3.33 3.30 3.67 2.95 3.90 3.60 4.07 3.76 2.01 20 3.61 3.97 3.71 3.87 4.44 3.39 4.04 4.35 4.16 4.21 4.31 3.78 4.06 3.65 4.49 3.73 4.23 3.50 4.60 2.55 mean 2.11 2.04 2.21 2.41 2.49 2.37 2.17 2.44 2.40 2.21 2.35 2.36 2.35 2.07 2.54 2.41 2.86 2.31 2.63 3.09 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.43 +/- 0.45 A (1.73..3.24 A) (heavy): 3.24 +/- 0.50 A (2.60..4.07 A) Structure 2 (bb ): 2.36 +/- 0.39 A (1.84..3.26 A) (heavy): 3.21 +/- 0.44 A (2.56..3.97 A) Structure 3 (bb ): 2.42 +/- 0.34 A (1.82..2.92 A) (heavy): 3.33 +/- 0.35 A (2.61..3.79 A) Structure 4 (bb ): 2.53 +/- 0.46 A (1.73..3.26 A) (heavy): 3.46 +/- 0.45 A (2.63..4.15 A) Structure 5 (bb ): 2.63 +/- 0.47 A (1.72..3.62 A) (heavy): 3.51 +/- 0.52 A (2.38..4.44 A) Structure 6 (bb ): 2.53 +/- 0.50 A (1.83..3.46 A) (heavy): 3.42 +/- 0.54 A (2.67..4.22 A) Structure 7 (bb ): 2.41 +/- 0.41 A (1.63..3.14 A) (heavy): 3.29 +/- 0.50 A (2.30..4.04 A) Structure 8 (bb ): 2.52 +/- 0.33 A (2.02..3.39 A) (heavy): 3.50 +/- 0.36 A (2.91..4.35 A) Structure 9 (bb ): 2.56 +/- 0.38 A (1.86..3.44 A) (heavy): 3.46 +/- 0.40 A (2.73..4.16 A) Structure 10 (bb ): 2.39 +/- 0.33 A (1.86..3.36 A) (heavy): 3.33 +/- 0.32 A (2.82..4.21 A) Structure 11 (bb ): 2.51 +/- 0.43 A (1.63..3.41 A) (heavy): 3.41 +/- 0.50 A (2.30..4.31 A) Structure 12 (bb ): 2.43 +/- 0.33 A (1.86..3.27 A) (heavy): 3.44 +/- 0.35 A (2.77..4.19 A) Structure 13 (bb ): 2.51 +/- 0.38 A (1.63..3.18 A) (heavy): 3.42 +/- 0.43 A (2.48..4.06 A) Structure 14 (bb ): 2.41 +/- 0.41 A (1.68..2.96 A) (heavy): 3.23 +/- 0.43 A (2.45..3.78 A) Structure 15 (bb ): 2.68 +/- 0.54 A (1.72..3.74 A) (heavy): 3.54 +/- 0.57 A (2.38..4.49 A) Structure 16 (bb ): 2.52 +/- 0.44 A (1.68..3.26 A) (heavy): 3.45 +/- 0.52 A (2.45..4.22 A) Structure 17 (bb ): 3.03 +/- 0.28 A (2.57..3.56 A) (heavy): 3.82 +/- 0.28 A (3.43..4.24 A) Structure 18 (bb ): 2.46 +/- 0.40 A (1.69..3.04 A) (heavy): 3.39 +/- 0.48 A (2.54..4.07 A) Structure 19 (bb ): 2.73 +/- 0.42 A (2.12..3.76 A) (heavy): 3.63 +/- 0.47 A (2.95..4.60 A) Structure 20 (bb ): 3.18 +/- 0.37 A (2.54..3.76 A) (heavy): 4.01 +/- 0.35 A (3.39..4.60 A) Mean structure (bb ): 1.77 +/- 0.27 A (1.49..2.55 A) (heavy): 2.39 +/- 0.25 A (2.04..3.09 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 4.54 5.35 0.00 0.00 11 ALA : 3.36 3.50 0.76 1.21 12 GLU- : 2.71 3.54 0.58 1.85 13 VAL : 1.88 2.64 0.62 1.42 14 HIS+ : 1.30 2.52 0.59 2.13 15 ASN : 0.80 1.55 0.16 1.20 16 GLN : 0.80 1.40 0.02 0.92 17 LEU : 0.65 0.72 0.01 0.09 18 GLU- : 0.57 0.84 0.02 0.49 19 ILE : 0.56 0.87 0.04 0.55 20 LYS+ : 0.60 0.88 0.09 0.65 21 PHE : 0.56 1.06 0.06 0.83 22 ARG+ : 0.59 1.57 0.08 1.58 23 LEU : 0.79 1.17 0.12 0.76 24 THR : 1.08 1.34 0.17 0.41 25 ASP- : 1.61 2.23 0.24 1.09 26 GLY : 2.11 2.13 0.77 0.84 27 SER : 1.16 1.36 0.54 1.15 28 ASP- : 0.90 1.31 0.14 0.81 29 ILE : 0.74 0.93 0.07 0.61 30 GLY : 0.85 0.84 0.08 0.16 31 PRO : 0.76 0.81 0.07 0.11 32 LYS+ : 0.69 1.21 0.06 0.75 33 ALA : 0.71 0.75 0.07 0.09 34 PHE : 0.84 1.26 0.04 0.73 35 PRO : 1.15 1.26 0.15 0.27 36 ASP- : 1.24 1.92 0.18 1.18 37 ALA : 1.62 1.81 0.34 0.54 38 THR : 1.56 1.75 0.20 0.61 39 THR : 1.68 1.94 0.17 0.66 40 VAL : 1.58 1.67 0.07 0.30 41 SER : 1.41 1.52 0.06 0.35 42 ALA : 1.16 1.15 0.06 0.09 43 LEU : 1.04 1.73 0.06 1.14 44 LYS+ : 0.96 1.73 0.05 1.12 45 GLU- : 0.91 1.69 0.05 1.27 46 THR : 0.81 0.97 0.06 0.27 47 VAL : 0.92 1.07 0.05 0.17 48 ILE : 1.16 1.23 0.05 0.26 49 SER : 1.44 1.65 0.10 0.54 50 GLU- : 1.15 1.90 0.07 1.32 51 TRP : 1.14 1.41 0.07 1.59 52 PRO : 1.66 1.67 0.26 0.44 53 ARG+ : 2.33 3.66 0.37 2.16 54 GLU- : 2.06 3.38 0.69 1.87 55 LYS+ : 2.35 3.92 0.92 2.53 56 GLU- : 4.05 5.89 1.16 3.55 57 ASN : 3.32 4.14 0.51 1.69 58 GLY : 1.81 1.74 0.54 0.68 59 PRO : 1.28 1.50 0.27 0.59 60 LYS+ : 1.68 2.15 0.38 1.33 61 THR : 1.17 1.24 0.08 0.22 62 VAL : 1.06 1.29 0.09 0.55 63 LYS+ : 1.10 1.92 0.15 1.32 64 GLU- : 0.83 1.79 0.16 1.44 65 VAL : 0.73 1.00 0.07 0.59 66 LYS+ : 0.69 1.42 0.10 1.19 67 LEU : 0.68 1.24 0.09 0.83 68 ILE : 0.76 0.91 0.08 0.46 69 SER : 1.05 1.24 0.08 0.48 70 ALA : 1.39 1.50 0.08 0.14 71 GLY : 1.40 1.40 0.13 0.18 72 LYS+ : 1.16 1.69 0.10 1.00 73 VAL : 0.92 1.19 0.09 0.66 74 LEU : 1.10 1.60 0.29 1.07 75 GLU- : 1.47 2.34 0.38 1.43 76 ASN : 1.72 2.35 0.23 1.14 77 SER : 1.83 2.28 0.31 0.81 78 LYS+ : 1.54 2.30 0.29 1.12 79 THR : 1.23 1.29 0.15 0.28 80 VAL : 1.41 1.76 0.13 0.29 81 LYS+ : 1.46 2.02 0.15 1.20 82 ASP- : 1.73 2.34 0.27 0.96 83 TYR : 1.84 3.17 0.30 2.07 84 ARG+ : 1.58 2.73 0.29 2.19 85 SER : 1.71 2.05 0.27 0.71 86 PRO : 2.48 2.87 0.51 0.95 87 VAL : 2.47 3.19 0.76 1.71 88 SER : 2.18 2.99 0.82 1.72 89 ASN : 2.00 2.92 0.79 2.01 90 LEU : 1.36 2.05 0.20 0.95 91 ALA : 1.06 1.09 0.24 0.26 92 GLY : 0.90 0.90 0.06 0.06 93 ALA : 0.84 0.86 0.02 0.02 94 VAL : 0.69 0.79 0.02 0.27 95 THR : 0.66 0.81 0.03 0.26 96 THR : 0.66 0.96 0.04 0.63 97 MET : 0.60 1.29 0.09 1.14 98 HIS+ : 0.61 1.49 0.07 1.17 99 VAL : 0.65 0.75 0.06 0.16 100 ILE : 0.64 1.11 0.11 0.78 101 ILE : 0.59 0.86 0.08 0.50 102 GLN : 0.76 1.34 0.08 0.84 103 ALA : 1.10 1.24 0.43 0.82 104 PRO : 2.23 2.91 0.66 1.29 105 VAL : 2.35 2.82 0.46 1.27 106 THR : 3.35 3.96 0.47 1.24 107 GLU- : 3.87 4.72 0.57 1.84 108 LYS+ : 4.60 5.92 0.87 3.26 109 GLU- : 5.12 6.39 1.18 3.18 110 LYS+ : 4.69 6.15 0.90 3.46 111 LYS+ : 3.55 4.39 0.50 1.76 112 PRO : 2.76 2.67 0.44 0.67 113 LYS+ : 3.69 5.05 1.02 3.65 114 GLY : 5.07 5.27 0.82 1.15 115 ASP- : 5.94 6.27 0.79 1.69 116 PRO : 7.30 7.62 0.87 1.30 117 LYS+ : 7.77 8.59 0.88 2.61 118 MET : 7.35 8.31 0.79 2.73 119 ASN : 5.87 6.49 0.73 2.19 120 LYS+ : 4.16 5.22 0.86 3.15 121 CYS : 2.55 2.94 0.63 1.23 122 VAL : 2.40 2.89 0.53 1.24 123 CYS : 4.12 4.53 0.62 1.04 124 SER : 6.49 7.03 0.59 1.10 125 VAL : 8.60 9.02 0.81 1.69 126 MET : 10.94 11.69 0.00 0.00