Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.82 4 4.4 0.37 0 2.1 0.09 0 19.8 2.37 2 0.94 5 4.6 0.32 0 2.5 0.15 0 20.4 3.53 3 0.96 5 4.5 0.31 0 2.4 0.15 0 15.9 2.38 4 0.99 6 4.8 0.32 0 2.3 0.12 0 18.0 2.05 5 1.14 4 5.3 0.34 0 2.7 0.15 0 21.7 2.65 6 1.16 6 4.9 0.36 0 2.7 0.15 0 28.2 2.46 7 1.19 8 5.3 0.33 0 2.4 0.13 0 16.8 1.91 8 1.19 7 5.3 0.33 0 2.5 0.14 0 19.1 1.91 9 1.26 6 5.3 0.50 0 2.7 0.11 0 14.2 2.08 10 1.30 6 5.1 0.33 1 3.1 0.23 0 17.0 2.73 11 1.32 8 5.3 0.37 1 2.9 0.22 0 17.9 2.28 12 1.34 8 5.7 0.41 0 3.0 0.13 0 20.1 1.75 13 1.39 6 6.2 0.38 1 2.7 0.21 0 22.6 2.67 14 1.40 6 6.7 0.33 0 3.4 0.13 0 16.1 1.73 15 1.42 12 6.6 0.32 0 2.3 0.14 0 17.8 3.12 16 1.48 9 5.3 0.62 0 2.3 0.11 0 19.8 2.24 17 1.50 7 5.6 0.60 0 3.1 0.16 0 18.2 3.04 18 1.51 9 6.1 0.32 0 3.3 0.13 0 25.7 3.71 19 1.52 8 5.7 0.59 0 2.7 0.14 0 26.8 2.31 20 1.54 10 5.7 0.40 0 2.7 0.15 0 19.1 2.04 Ave 1.27 7 5.4 0.39 0 2.7 0.15 0 19.8 2.45 +/- 0.21 2 0.6 0.10 0 0.4 0.03 0 3.6 0.54 Min 0.82 4 4.4 0.31 0 2.1 0.09 0 14.2 1.73 Max 1.54 12 6.7 0.62 1 3.4 0.23 0 28.2 3.71 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 LEU 54 - HN ALA 55 3.83 1 0.02 0.23 * Upper HB2 LEU 54 - HN ALA 55 3.83 3 0.09 0.50 * + + Upper HN ASP- 36 - HB3 ASP- 36 3.14 2 0.04 0.24 + * Upper HN ASN 38 - HB2 ASN 38 3.27 1 0.01 0.27 * Upper HN ASP- 74 - HB3 ASP- 74 3.30 1 0.04 0.25 * Upper HB2 HIS 69 - HN PHE 70 3.89 20 0.28 0.31 +++++++++++++++++*++ Upper HB3 ARG+ 52 - HN CYS 53 3.67 1 0.03 0.20 * Upper HA LEU 66 - HB2 HIS 69 3.67 4 0.18 0.26 + ++* Upper HA ALA 39 - HN GLU- 40 2.65 2 0.07 0.60 + * Upper HA GLN 89 - HN GLU- 90 3.02 20 0.35 0.62 +++++++++++++++*++++ Upper HA LEU 54 - HG LEU 54 3.92 3 0.05 0.33 + * + Upper HA HIS 51 - HG LEU 66 3.98 4 0.12 0.28 + +* + Upper HG LEU 66 - QD PHE 70 5.85 1 0.10 0.23 * Upper HN ALA 39 - HN GLU- 40 3.48 1 0.02 0.32 * Upper HA SER 88 - HN GLN 89 3.14 1 0.01 0.26 * Upper HN SER 88 - HN GLN 89 4.07 2 0.12 0.33 * + Upper HA LEU 50 - HN HIS 51 3.36 3 0.06 0.27 + + * Upper HB3 LEU 50 - HN HIS 51 4.26 1 0.03 0.21 * Upper HN ILE 61 - HB ILE 61 3.33 14 0.21 0.26 ++ ++++ + +*+++ ++ Upper HN VAL 84 - HB VAL 84 3.52 3 0.09 0.29 * + + Upper HN VAL 84 - HN GLU- 85 3.98 1 0.10 0.36 * Upper HN ASP- 44 - HN LEU 45 3.14 1 0.02 0.38 * Upper HA VAL 84 - HN GLU- 85 2.90 4 0.14 0.59 + + + * Upper HB VAL 84 - HN GLU- 85 3.64 2 0.08 0.21 + * Upper HN HIS 51 - HN ARG+ 52 3.79 1 0.05 0.32 * Upper HN ASP- 62 - HN SER 63 4.14 1 0.09 0.20 * Upper HN ASN 65 - HD22 ASN 65 4.57 1 0.03 0.25 * Upper HN ARG+ 52 - HG LEU 66 4.17 2 0.03 0.25 + * Upper HA LYS+ 67 - HZ PHE 70 4.10 15 0.26 0.38 +++ ++ +++++++++* Upper HB3 CYS 53 - HZ PHE 70 3.33 9 0.14 0.30 ++ *+ ++ + ++ Upper HN HIS 51 - QB PHE 60 6.38 1 0.05 0.21 * Upper QB LEU 66 - HE1 HIS 69 4.30 14 0.21 0.26 ++++ ++++++*++ + VdW O ALA 39 - C GLU- 40 2.60 1 0.02 0.23 * VdW C PRO 43 - HN LEU 45 2.35 1 0.01 0.21 * VdW HG LEU 45 - O LEU 45 2.20 1 0.01 0.22 * 32 violated distance constraints. 3 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.98 +/- 0.27 A (0.56..1.84 A) Average heavy atom RMSD to mean : 1.60 +/- 0.25 A (1.23..2.40 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 40..82.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 1.49 1.21 0.90 1.24 1.21 1.19 0.87 0.96 0.76 1.48 1.39 2.18 1.13 1.55 1.09 1.19 1.79 1.34 0.96 0.76 2 2.42 1.12 1.40 1.46 1.56 1.66 1.86 1.56 1.74 1.33 2.00 2.53 1.95 1.28 1.32 1.18 1.18 1.50 1.51 1.18 3 2.15 2.09 1.07 1.25 1.26 1.21 1.36 1.42 1.39 0.91 1.50 2.38 1.57 0.97 1.37 0.88 1.06 1.15 1.23 0.79 4 2.00 2.61 2.19 1.07 1.26 0.98 1.19 1.16 0.96 1.45 1.12 2.01 1.06 1.23 0.99 1.15 1.41 0.90 0.69 0.56 5 2.51 2.49 2.33 2.02 1.15 1.28 1.62 1.53 1.15 1.84 1.64 2.20 1.46 1.17 0.92 1.18 1.41 0.64 1.28 0.89 6 2.31 2.61 2.40 2.58 2.02 1.10 1.27 1.50 1.37 1.69 1.40 1.82 1.36 1.44 1.53 1.29 1.77 1.31 1.35 0.94 7 2.26 2.30 2.10 2.19 2.09 2.12 1.13 1.35 1.36 1.62 0.79 1.75 0.93 1.51 1.41 1.45 1.69 1.27 0.85 0.80 8 1.68 2.77 2.25 2.11 2.64 2.32 2.15 1.34 1.05 1.69 1.14 1.85 1.01 1.75 1.69 1.56 2.06 1.65 1.06 1.01 9 1.98 2.62 2.53 2.27 2.48 2.44 2.32 2.27 1.21 1.70 1.64 2.22 1.42 1.81 1.27 1.43 1.85 1.56 1.19 1.06 10 1.97 2.34 2.03 2.12 2.14 2.17 2.06 1.98 2.09 1.90 1.54 2.08 1.11 1.56 1.16 1.32 1.86 1.19 1.03 0.91 11 2.26 2.19 1.76 2.35 2.61 2.45 2.41 2.35 2.69 2.38 1.78 2.81 1.95 1.41 1.79 1.23 1.40 1.79 1.61 1.30 12 2.46 2.76 2.48 1.86 2.30 2.56 1.64 2.33 2.75 2.41 2.59 1.49 0.91 1.64 1.68 1.71 1.89 1.53 1.03 1.05 13 2.85 3.25 3.24 2.86 3.03 3.03 2.71 2.79 2.97 2.85 3.57 2.55 1.55 2.26 2.28 2.41 2.55 2.17 1.84 1.84 14 2.26 2.53 2.18 2.28 2.26 2.44 1.95 2.27 2.54 1.68 2.58 2.09 2.47 1.79 1.55 1.68 2.08 1.45 1.02 1.00 15 2.35 2.61 2.39 1.85 2.16 2.57 2.45 2.60 2.69 2.66 2.42 2.24 3.22 2.86 1.27 0.83 0.78 1.09 1.38 0.99 16 1.87 2.20 2.28 1.81 1.96 2.56 2.09 2.44 1.95 2.06 2.52 2.38 2.85 2.34 2.18 1.22 1.27 0.90 1.07 0.91 17 1.82 2.25 1.91 1.99 2.20 2.28 2.24 2.25 2.09 1.96 2.03 2.51 3.01 2.42 1.95 1.80 1.16 1.22 1.30 0.88 18 2.57 2.19 1.99 2.05 2.08 2.68 2.21 2.81 2.76 2.52 2.18 2.28 3.21 2.65 1.85 1.96 1.99 1.20 1.52 1.23 19 2.57 2.48 2.27 1.97 1.24 2.15 2.13 2.75 2.64 2.27 2.66 2.28 3.15 2.31 2.18 1.97 2.34 1.91 1.15 0.86 20 1.90 2.42 2.22 1.54 2.05 2.39 1.71 1.85 2.18 2.05 2.42 1.79 2.57 2.08 2.16 1.78 2.08 2.13 2.00 0.66 mean 1.47 1.82 1.52 1.35 1.51 1.74 1.38 1.65 1.76 1.43 1.78 1.62 2.40 1.61 1.71 1.38 1.38 1.62 1.57 1.23 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.26 +/- 0.34 A (0.76..2.18 A) (heavy): 2.22 +/- 0.31 A (1.68..2.85 A) Structure 2 (bb ): 1.56 +/- 0.34 A (1.12..2.53 A) (heavy): 2.48 +/- 0.27 A (2.09..3.25 A) Structure 3 (bb ): 1.28 +/- 0.33 A (0.88..2.38 A) (heavy): 2.25 +/- 0.31 A (1.76..3.24 A) Structure 4 (bb ): 1.16 +/- 0.28 A (0.69..2.01 A) (heavy): 2.14 +/- 0.31 A (1.54..2.86 A) Structure 5 (bb ): 1.34 +/- 0.34 A (0.64..2.20 A) (heavy): 2.24 +/- 0.37 A (1.24..3.03 A) Structure 6 (bb ): 1.40 +/- 0.20 A (1.10..1.82 A) (heavy): 2.43 +/- 0.24 A (2.02..3.03 A) Structure 7 (bb ): 1.29 +/- 0.29 A (0.79..1.75 A) (heavy): 2.17 +/- 0.24 A (1.64..2.71 A) Structure 8 (bb ): 1.43 +/- 0.35 A (0.87..2.06 A) (heavy): 2.35 +/- 0.32 A (1.68..2.81 A) Structure 9 (bb ): 1.48 +/- 0.29 A (0.96..2.22 A) (heavy): 2.43 +/- 0.29 A (1.95..2.97 A) Structure 10 (bb ): 1.35 +/- 0.35 A (0.76..2.08 A) (heavy): 2.20 +/- 0.28 A (1.68..2.85 A) Structure 11 (bb ): 1.65 +/- 0.38 A (0.91..2.81 A) (heavy): 2.44 +/- 0.36 A (1.76..3.57 A) Structure 12 (bb ): 1.46 +/- 0.33 A (0.79..2.00 A) (heavy): 2.33 +/- 0.31 A (1.64..2.76 A) Structure 13 (bb ): 2.13 +/- 0.35 A (1.49..2.81 A) (heavy): 2.96 +/- 0.28 A (2.47..3.57 A) Structure 14 (bb ): 1.42 +/- 0.37 A (0.91..2.08 A) (heavy): 2.33 +/- 0.27 A (1.68..2.86 A) Structure 15 (bb ): 1.41 +/- 0.36 A (0.78..2.26 A) (heavy): 2.39 +/- 0.35 A (1.85..3.22 A) Structure 16 (bb ): 1.36 +/- 0.34 A (0.90..2.28 A) (heavy): 2.16 +/- 0.30 A (1.78..2.85 A) Structure 17 (bb ): 1.34 +/- 0.34 A (0.83..2.41 A) (heavy): 2.16 +/- 0.28 A (1.80..3.01 A) Structure 18 (bb ): 1.58 +/- 0.43 A (0.78..2.55 A) (heavy): 2.32 +/- 0.37 A (1.85..3.21 A) Structure 19 (bb ): 1.32 +/- 0.35 A (0.64..2.17 A) (heavy): 2.28 +/- 0.40 A (1.24..3.15 A) Structure 20 (bb ): 1.21 +/- 0.28 A (0.69..1.84 A) (heavy): 2.07 +/- 0.27 A (1.54..2.57 A) Mean structure (bb ): 0.98 +/- 0.27 A (0.56..1.84 A) (heavy): 1.60 +/- 0.25 A (1.23..2.40 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 3.34 3.37 0.00 0.00 37 PRO : 3.05 2.95 0.31 0.58 38 ASN : 3.88 4.88 0.56 1.64 39 ALA : 3.17 3.42 0.54 0.85 40 GLU- : 1.92 3.10 0.61 2.32 41 PHE : 1.16 2.53 0.41 2.25 42 ASP- : 1.35 1.92 0.26 0.86 43 PRO : 1.65 1.88 0.20 0.35 44 ASP- : 1.57 2.06 0.15 0.82 45 LEU : 1.14 1.70 0.19 1.04 46 PRO : 1.20 1.25 0.14 0.21 47 GLY : 1.73 1.83 0.18 0.38 48 GLY : 1.46 1.52 0.34 0.45 49 GLY : 1.10 1.47 0.37 0.76 50 LEU : 1.07 1.82 0.27 1.07 51 HIS : 0.79 1.79 0.23 1.49 52 ARG+ : 0.70 1.87 0.11 1.66 53 CYS : 0.65 0.95 0.06 0.52 54 LEU : 0.79 1.24 0.05 1.00 55 ALA : 0.82 0.88 0.08 0.17 56 CYS : 0.83 1.08 0.09 0.32 57 ALA : 0.83 0.92 0.06 0.12 58 ARG+ : 0.71 1.45 0.08 1.17 59 TYR : 0.66 2.57 0.06 2.37 60 PHE : 0.57 0.85 0.06 0.64 61 ILE : 0.63 0.82 0.04 0.45 62 ASP- : 0.63 1.03 0.05 0.69 63 SER : 0.69 0.83 0.02 0.22 64 THR : 0.71 0.80 0.02 0.08 65 ASN : 0.53 0.63 0.03 0.14 66 LEU : 0.39 0.60 0.03 0.34 67 LYS+ : 0.41 1.08 0.01 1.03 68 THR : 0.46 0.57 0.01 0.13 69 HIS : 0.38 0.40 0.01 0.04 70 PHE : 0.32 0.80 0.01 0.71 71 ARG+ : 0.48 1.49 0.02 1.27 72 SER : 0.44 0.48 0.06 0.13 73 LYS+ : 0.54 1.60 0.05 1.26 74 ASP- : 0.54 1.14 0.04 0.85 75 HIS : 0.45 0.63 0.04 0.29 76 LYS+ : 0.43 1.37 0.05 1.23 77 LYS+ : 0.52 1.12 0.04 1.04 78 ARG+ : 0.63 1.52 0.04 1.33 79 LEU : 0.72 1.07 0.03 0.67 80 LYS+ : 0.84 1.58 0.04 1.21 81 GLN : 0.90 1.71 0.06 1.39 82 LEU : 1.29 1.97 0.13 0.92 83 SER : 1.80 2.22 0.46 1.28 84 VAL : 2.65 3.59 0.72 2.08 85 GLU- : 2.93 3.97 0.65 1.90 86 PRO : 3.64 4.03 0.71 1.38 87 TYR : 3.29 4.14 0.48 2.47 88 SER : 2.91 3.21 0.35 0.84 89 GLN : 2.95 3.53 0.42 1.88 90 GLU- : 4.24 5.32 0.55 1.72 91 GLU- : 4.86 5.52 0.46 1.59 92 ALA : 4.79 4.84 0.50 0.84 93 GLU- : 5.33 5.54 0.60 1.74 94 ARG+ : 6.96 8.60 0.68 2.71 95 ALA : 7.11 7.22 0.56 0.73 96 ALA : 6.55 6.79 0.60 0.81 97 GLY : 7.29 7.48 0.79 1.19 98 MET : 7.38 8.25 0.66 2.11 99 GLY : 6.68 6.75 0.68 1.05 100 SER : 6.07 6.38 0.55 1.07 101 TYR : 5.28 6.22 0.55 3.37 102 VAL : 6.08 6.69 0.00 0.00