Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.01 12 11.6 0.53 0 3.1 0.13 0 42.8 3.60 2 3.30 17 12.1 0.53 0 4.3 0.15 0 47.1 4.14 3 3.35 18 12.4 0.53 0 3.9 0.14 0 42.3 4.68 4 3.39 17 12.3 0.53 0 3.9 0.18 0 47.2 4.04 5 3.47 18 12.7 0.53 1 3.6 0.23 0 43.8 4.09 6 3.47 16 12.7 0.53 0 3.7 0.19 0 49.7 3.67 7 3.48 16 12.2 0.53 0 4.6 0.15 0 47.3 4.32 8 3.62 15 12.8 0.54 1 4.8 0.23 0 46.3 4.96 9 3.66 23 13.7 0.53 1 3.8 0.22 0 51.6 3.53 10 3.66 18 12.3 0.68 1 3.9 0.24 0 36.8 3.57 11 3.69 19 13.2 0.53 1 4.4 0.22 0 48.9 4.90 12 3.70 20 12.9 0.54 0 4.8 0.18 1 55.4 6.14 13 3.71 19 13.2 0.54 1 4.5 0.21 0 40.9 3.84 14 3.75 19 13.6 0.53 0 4.0 0.18 0 51.9 4.12 15 3.80 15 12.7 0.54 0 5.7 0.19 1 43.9 5.63 16 3.89 22 13.1 0.54 0 5.2 0.15 1 50.1 5.56 17 3.98 19 13.2 0.53 1 4.7 0.22 1 64.2 6.81 18 4.10 21 13.4 0.53 1 5.5 0.27 1 47.4 5.05 19 4.15 15 12.6 0.61 2 4.9 0.24 1 51.0 9.44 20 4.15 17 12.5 0.54 1 6.4 0.22 1 40.3 5.52 Ave 3.67 18 12.8 0.55 1 4.5 0.20 0 47.4 4.88 +/- 0.29 3 0.5 0.04 1 0.8 0.04 0 5.9 1.38 Min 3.01 12 11.6 0.53 0 3.1 0.13 0 36.8 3.53 Max 4.15 23 13.7 0.68 2 6.4 0.27 1 64.2 9.44 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 HA GLN 81 - HA VAL 84 2.86 1 0.10 0.53 * Upper HA LYS+ 73 - HB3 LYS+ 73 2.65 4 0.08 0.32 + + + * Upper HB2 ARG+ 58 - HN TYR 59 3.70 1 0.04 0.21 * Upper HN LEU 79 - HB3 LEU 79 3.33 9 0.20 0.22 + + +*+ +++ + Upper HB2 LEU 54 - HN ALA 55 3.67 1 0.11 0.28 * Upper HN ASN 38 - HB2 ASN 38 3.14 1 0.02 0.38 * Upper HB VAL 84 - HN GLU- 85 3.52 19 0.32 0.38 +++++++++++++++++* + Upper HB2 HIS 69 - HN PHE 70 3.67 20 0.45 0.49 +++++++++++*++++++++ Upper HA2 GLY 48 - HN LEU 50 3.98 1 0.04 0.26 * Upper HB2 ARG+ 52 - HN CYS 53 3.48 4 0.09 0.43 + ++ * Upper HB3 ARG+ 52 - HN CYS 53 3.48 1 0.03 0.37 * Upper HA THR 68 - HB THR 68 2.86 2 0.16 0.20 + * Upper HA VAL 84 - HN GLU- 85 2.74 9 0.22 0.61 + +++ ++++ * Upper HN VAL 84 - HB VAL 84 3.39 11 0.20 0.35 ++ +++++ +++ * Upper HA LYS+ 73 - HB2 LYS+ 73 2.65 3 0.03 0.21 + * + Upper HA ALA 39 - HN GLU- 40 2.55 10 0.18 0.34 + ++ ++ *+ + ++ Upper HN LEU 54 - HG LEU 54 4.29 15 0.19 0.29 + + ++++++++++ *++ Upper HG LEU 54 - HA LEU 82 3.05 1 0.06 0.23 * Upper HA HIS 51 - HG LEU 66 3.79 1 0.10 0.27 * Upper HN LEU 66 - HG LEU 66 4.26 7 0.17 0.21 ++*+ ++ + Upper HB2 CYS 53 - HG LEU 66 5.44 1 0.04 0.24 * Upper HB3 CYS 53 - HZ PHE 70 4.17 1 0.06 0.20 * Upper HA ASN 38 - HN ALA 39 3.30 9 0.13 0.32 +++ + + ++ * + Upper HA SER 88 - HN GLN 89 2.96 4 0.12 0.68 + * + + Upper HN TYR 101 - HN VAL 102 3.70 20 0.36 0.37 +++++++*++++++++++++ Upper HN ASP- 36 - HB2 ASP- 36 2.96 2 0.06 0.26 * + Upper HN ASP- 36 - HB3 ASP- 36 2.96 4 0.09 0.46 + + +* Upper HA ALA 95 - HN ALA 96 2.83 20 0.49 0.50 +++++++++++++++++*++ Upper HN GLU- 40 - HA GLU- 40 2.55 6 0.08 0.29 + + + *+ + Upper HN ASP- 74 - HB3 ASP- 74 3.11 2 0.04 0.37 + * Upper HN ASN 38 - HB3 ASN 38 3.14 1 0.02 0.39 * Upper HN ASN 38 - HN GLU- 40 4.04 1 0.05 0.21 * Upper HN ASN 65 - HB3 ASN 65 3.30 1 0.06 0.26 * Upper HA LEU 50 - HN HIS 51 3.17 15 0.23 0.29 +++ ++++ ++ +++*++ Upper HB3 LEU 50 - HN HIS 51 4.10 1 0.04 0.27 * Upper HN ILE 61 - HB ILE 61 3.24 18 0.24 0.29 +++ +++++ +++*++++++ Upper HA THR 68 - HN HIS 69 3.33 19 0.21 0.21 +++++++++ ++++++*+++ Upper HN VAL 84 - HN GLU- 85 3.27 11 0.24 0.54 ++ +++++ +++ * Upper HA ASN 65 - HN LYS+ 67 4.32 6 0.18 0.25 + + + + + * Upper HA HIS 69 - HN ARG+ 71 3.79 13 0.21 0.24 ++ + * +++++ + +++ Upper HN ARG+ 58 - HN TYR 59 3.86 20 0.53 0.54 +++++++*++++++++++++ Upper HN ARG+ 52 - HB3 ARG+ 52 3.52 6 0.12 0.27 + + + *+ + Upper HA CYS 53 - HN ALA 55 3.86 1 0.11 0.20 * Upper HN TYR 59 - HB3 TYR 59 3.27 1 0.02 0.22 * Upper HA PRO 46 - HN GLY 49 4.23 1 0.06 0.40 * Upper HA GLU- 40 - HN PHE 41 2.65 2 0.04 0.25 * + Upper HN SER 88 - HN GLN 89 3.86 13 0.23 0.49 ++ + +++ ++ ++++* Upper HN HIS 51 - HN ARG+ 52 3.58 2 0.13 0.21 * + Upper HN ASP- 62 - HN SER 63 3.92 6 0.17 0.29 * + +++ + Upper HG3 PRO 37 - HN GLU- 40 3.79 7 0.15 0.33 +++ ++ * + Upper HG LEU 54 - HN LEU 82 3.36 2 0.10 0.26 * + Upper HN ARG+ 52 - HG LEU 66 3.95 1 0.02 0.21 * Upper HG LEU 54 - HN ALA 55 4.79 8 0.16 0.28 ++ + + ++ * + Upper HA LYS+ 67 - HZ PHE 70 5.16 6 0.17 0.24 + + + *++ Upper QG PRO 37 - QG PRO 43 4.15 1 0.08 0.22 * Upper QB LEU 66 - HE1 HIS 69 5.20 3 0.12 0.31 *+ + VdW HB2 PRO 37 - HN ASN 38 1.95 2 0.09 0.27 + * VdW O ASP- 44 - C LEU 45 2.60 4 0.14 0.24 + +* + VdW HB2 LEU 45 - C GLY 49 2.40 2 0.09 0.23 * + VdW C SER 83 - HN GLU- 85 2.35 1 0.04 0.22 * VdW O VAL 84 - C GLU- 85 2.60 1 0.01 0.24 * VdW HN GLU- 85 - HD2 PRO 86 1.95 1 0.03 0.22 * Angle PHI LEU 54 289.00 309.00 1 1.49 6.81 * Angle PHI PHE 70 266.00 302.00 2 2.71 5.63 * + Angle PHI LEU 82 271.00 301.00 3 3.44 9.44 + + * Angle PSI TYR 101 108.00 144.00 1 3.67 5.05 * 56 violated distance constraints. 6 violated van der Waals constraints. 4 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.68 +/- 0.21 A (0.33..0.99 A) Average heavy atom RMSD to mean : 1.26 +/- 0.20 A (0.96..1.68 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 0.55 0.64 0.85 0.54 0.73 0.65 0.70 0.95 0.72 0.31 1.03 0.98 1.08 0.91 1.10 0.98 0.70 0.61 1.10 0.38 2 1.65 0.44 1.14 0.56 0.78 0.65 0.63 0.89 0.88 0.61 1.09 1.01 1.03 1.04 1.21 1.07 0.85 0.70 0.86 0.46 3 1.88 1.34 1.21 0.50 0.89 0.74 0.78 1.15 0.88 0.67 1.08 1.04 1.07 1.18 1.29 1.19 0.96 0.78 1.08 0.61 4 1.81 1.74 1.86 0.90 1.13 0.97 1.22 1.46 0.65 0.82 1.31 1.01 1.37 1.12 0.92 0.75 0.97 1.10 1.57 0.81 5 1.73 1.41 1.35 1.77 0.89 0.59 0.82 1.22 0.54 0.59 0.97 0.91 1.15 1.04 1.05 0.97 0.76 0.79 1.17 0.47 6 1.77 1.62 1.61 1.82 1.62 0.72 0.40 1.05 0.85 0.76 0.82 0.69 1.13 1.38 1.49 1.21 1.02 0.50 1.17 0.62 7 1.79 1.44 1.37 1.49 1.53 1.63 0.63 1.11 0.66 0.62 0.72 0.84 1.19 1.09 1.13 0.89 0.65 0.66 1.24 0.44 8 1.42 1.77 1.71 2.08 1.79 1.62 1.70 0.98 0.90 0.75 0.78 0.80 1.05 1.33 1.47 1.22 0.95 0.43 1.09 0.57 9 1.70 1.85 1.92 2.31 1.85 1.97 2.00 1.76 1.42 0.90 1.53 1.42 1.04 0.94 1.45 1.31 1.11 1.04 0.80 0.89 10 1.71 1.54 1.57 1.54 1.46 1.55 1.48 1.70 2.20 0.75 0.91 0.76 1.31 1.21 1.07 0.84 0.84 0.85 1.44 0.60 11 1.51 1.49 1.35 1.63 1.48 1.51 1.52 1.63 1.93 1.36 1.07 0.95 0.97 0.78 0.99 0.89 0.61 0.72 1.06 0.33 12 2.25 2.03 1.82 2.11 1.94 1.77 1.71 1.90 2.55 1.73 1.80 0.86 1.49 1.65 1.60 1.33 1.06 0.74 1.63 0.91 13 2.04 1.58 1.73 1.56 1.64 1.60 1.54 1.86 2.23 1.54 1.81 1.77 1.08 1.52 1.46 1.19 1.17 0.87 1.33 0.77 14 1.81 1.60 1.52 1.93 1.77 1.60 1.82 1.75 1.74 1.77 1.55 2.22 1.81 1.30 1.62 1.47 1.37 1.17 0.98 0.95 15 1.48 1.88 2.02 2.04 2.02 2.24 1.96 1.91 1.68 1.94 1.64 2.55 2.37 2.03 0.85 0.96 0.79 1.32 1.12 0.88 16 2.05 2.14 2.28 1.83 2.15 2.44 1.99 2.38 2.57 1.95 1.90 2.36 2.26 2.56 1.81 0.71 0.82 1.41 1.48 0.99 17 1.78 1.91 1.93 1.75 1.77 1.95 1.88 1.97 1.96 1.66 1.90 2.23 1.99 2.13 1.90 2.07 0.84 1.15 1.42 0.80 18 1.70 1.65 1.84 1.37 1.86 1.87 1.44 2.00 2.25 1.68 1.42 1.93 1.85 2.03 1.74 1.51 2.02 0.92 1.30 0.60 19 1.52 1.67 1.61 1.95 1.68 1.56 1.64 1.19 1.65 1.64 1.47 1.75 1.82 1.85 1.83 2.32 1.84 1.85 1.25 0.57 20 2.19 1.75 1.81 2.30 1.86 2.11 1.99 1.99 1.87 2.06 1.98 2.23 1.91 1.92 2.14 2.31 2.26 2.24 2.12 0.97 mean 1.19 1.06 1.10 1.28 1.10 1.20 1.04 1.22 1.50 1.06 0.96 1.54 1.28 1.31 1.43 1.68 1.41 1.23 1.13 1.55 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.80 +/- 0.22 A (0.31..1.10 A) (heavy): 1.78 +/- 0.23 A (1.42..2.25 A) Structure 2 (bb ): 0.84 +/- 0.23 A (0.44..1.21 A) (heavy): 1.69 +/- 0.21 A (1.34..2.14 A) Structure 3 (bb ): 0.92 +/- 0.25 A (0.44..1.29 A) (heavy): 1.71 +/- 0.26 A (1.34..2.28 A) Structure 4 (bb ): 1.08 +/- 0.24 A (0.65..1.57 A) (heavy): 1.84 +/- 0.26 A (1.37..2.31 A) Structure 5 (bb ): 0.84 +/- 0.23 A (0.50..1.22 A) (heavy): 1.72 +/- 0.21 A (1.35..2.15 A) Structure 6 (bb ): 0.93 +/- 0.28 A (0.40..1.49 A) (heavy): 1.78 +/- 0.26 A (1.51..2.44 A) Structure 7 (bb ): 0.83 +/- 0.22 A (0.59..1.24 A) (heavy): 1.68 +/- 0.21 A (1.37..2.00 A) Structure 8 (bb ): 0.89 +/- 0.29 A (0.40..1.47 A) (heavy): 1.80 +/- 0.25 A (1.19..2.38 A) Structure 9 (bb ): 1.15 +/- 0.23 A (0.80..1.53 A) (heavy): 2.00 +/- 0.28 A (1.65..2.57 A) Structure 10 (bb ): 0.92 +/- 0.26 A (0.54..1.44 A) (heavy): 1.69 +/- 0.22 A (1.36..2.20 A) Structure 11 (bb ): 0.78 +/- 0.19 A (0.31..1.07 A) (heavy): 1.63 +/- 0.20 A (1.35..1.98 A) Structure 12 (bb ): 1.14 +/- 0.32 A (0.72..1.65 A) (heavy): 2.03 +/- 0.27 A (1.71..2.55 A) Structure 13 (bb ): 1.05 +/- 0.24 A (0.69..1.52 A) (heavy): 1.84 +/- 0.25 A (1.54..2.37 A) Structure 14 (bb ): 1.20 +/- 0.19 A (0.97..1.62 A) (heavy): 1.86 +/- 0.25 A (1.52..2.56 A) Structure 15 (bb ): 1.13 +/- 0.24 A (0.78..1.65 A) (heavy): 1.96 +/- 0.25 A (1.48..2.55 A) Structure 16 (bb ): 1.22 +/- 0.28 A (0.71..1.62 A) (heavy): 2.15 +/- 0.28 A (1.51..2.57 A) Structure 17 (bb ): 1.07 +/- 0.23 A (0.71..1.47 A) (heavy): 1.94 +/- 0.16 A (1.66..2.26 A) Structure 18 (bb ): 0.93 +/- 0.21 A (0.61..1.37 A) (heavy): 1.80 +/- 0.25 A (1.37..2.25 A) Structure 19 (bb ): 0.89 +/- 0.28 A (0.43..1.41 A) (heavy): 1.74 +/- 0.24 A (1.19..2.32 A) Structure 20 (bb ): 1.22 +/- 0.23 A (0.80..1.63 A) (heavy): 2.06 +/- 0.17 A (1.75..2.31 A) Mean structure (bb ): 0.68 +/- 0.21 A (0.33..0.99 A) (heavy): 1.26 +/- 0.20 A (0.96..1.68 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.65 2.84 0.00 0.00 37 PRO : 1.78 1.79 0.35 0.60 38 ASN : 2.62 3.44 0.33 0.99 39 ALA : 2.63 2.89 0.39 0.59 40 GLU- : 1.45 2.49 0.45 2.25 41 PHE : 0.93 1.96 0.31 1.77 42 ASP- : 0.90 1.22 0.12 0.67 43 PRO : 1.10 1.24 0.07 0.15 44 ASP- : 1.05 1.40 0.07 0.55 45 LEU : 0.72 0.88 0.06 0.43 46 PRO : 0.76 0.76 0.11 0.18 47 GLY : 1.13 1.38 0.22 0.62 48 GLY : 0.76 0.76 0.21 0.25 49 GLY : 0.60 0.64 0.08 0.17 50 LEU : 0.59 0.79 0.06 0.31 51 HIS : 0.54 1.13 0.08 1.00 52 ARG+ : 0.49 1.53 0.07 1.43 53 CYS : 0.45 0.68 0.04 0.41 54 LEU : 0.57 0.87 0.02 0.74 55 ALA : 0.60 0.63 0.02 0.03 56 CYS : 0.48 0.52 0.03 0.15 57 ALA : 0.48 0.51 0.04 0.06 58 ARG+ : 0.42 1.42 0.02 1.32 59 TYR : 0.43 2.24 0.06 2.27 60 PHE : 0.46 0.88 0.04 0.75 61 ILE : 0.61 0.91 0.06 0.58 62 ASP- : 0.71 1.22 0.21 0.84 63 SER : 0.63 0.71 0.08 0.23 64 THR : 0.61 0.69 0.02 0.10 65 ASN : 0.45 0.58 0.03 0.24 66 LEU : 0.34 0.55 0.03 0.29 67 LYS+ : 0.37 0.91 0.01 0.73 68 THR : 0.40 0.48 0.01 0.13 69 HIS : 0.34 0.42 0.01 0.13 70 PHE : 0.32 0.78 0.01 0.69 71 ARG+ : 0.45 1.55 0.02 1.24 72 SER : 0.49 0.53 0.07 0.12 73 LYS+ : 0.54 1.09 0.03 0.86 74 ASP- : 0.57 1.03 0.02 0.72 75 HIS : 0.47 0.54 0.03 0.27 76 LYS+ : 0.47 1.20 0.03 1.14 77 LYS+ : 0.46 1.39 0.02 1.19 78 ARG+ : 0.41 1.43 0.02 1.43 79 LEU : 0.51 0.70 0.04 0.28 80 LYS+ : 0.49 1.15 0.03 0.80 81 GLN : 0.55 1.58 0.02 1.33 82 LEU : 0.70 1.12 0.05 0.69 83 SER : 0.81 0.97 0.09 0.37 84 VAL : 0.96 1.39 0.31 0.94 85 GLU- : 1.68 2.59 0.45 1.49 86 PRO : 2.19 2.33 0.37 0.71 87 TYR : 2.24 3.93 0.33 2.89 88 SER : 2.01 2.42 0.51 1.19 89 GLN : 2.34 2.92 0.29 1.42 90 GLU- : 3.30 4.31 0.34 1.59 91 GLU- : 3.14 3.31 0.26 1.18 92 ALA : 3.55 3.71 0.40 0.61 93 GLU- : 4.64 5.15 0.37 1.25 94 ARG+ : 5.05 5.78 0.30 1.59 95 ALA : 5.14 5.19 0.32 0.47 96 ALA : 5.72 5.99 0.44 0.65 97 GLY : 5.27 5.33 0.59 1.04 98 MET : 5.40 6.41 0.63 1.99 99 GLY : 4.82 4.79 0.94 1.23 100 SER : 3.96 4.22 0.67 1.30 101 TYR : 3.48 4.74 0.60 2.88 102 VAL : 4.64 5.28 0.00 0.00