Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.44 3 3.2 0.31 0 0.4 0.10 0 1.0 0.10 1 22.5 6.10 2 1.63 3 2.6 0.32 0 0.3 0.11 2 1.3 0.23 0 21.3 4.80 3 1.63 3 2.9 0.35 0 0.3 0.12 1 1.5 0.20 1 21.8 5.09 4 1.65 3 2.6 0.34 0 0.3 0.11 1 1.3 0.22 0 20.0 4.76 5 1.66 3 2.8 0.38 0 0.3 0.11 0 1.4 0.19 0 20.2 4.75 6 1.66 3 3.2 0.28 0 0.4 0.10 0 1.6 0.13 0 30.8 4.64 7 1.68 2 3.2 0.34 0 0.3 0.11 2 1.2 0.23 1 25.1 5.29 8 1.68 3 2.6 0.35 0 0.3 0.11 0 1.4 0.19 0 23.3 4.87 9 1.69 4 3.2 0.39 0 0.4 0.10 0 1.2 0.16 0 27.6 4.81 10 1.69 4 2.8 0.33 0 0.3 0.11 1 1.4 0.24 0 21.8 4.77 11 1.70 4 2.9 0.36 0 0.3 0.10 0 1.4 0.16 0 16.7 3.44 12 1.70 3 2.9 0.38 0 0.3 0.11 1 1.4 0.22 1 27.6 5.42 13 1.70 2 3.0 0.26 0 0.4 0.11 0 1.7 0.13 0 26.7 4.58 14 1.72 3 3.2 0.32 0 0.3 0.11 2 1.4 0.23 1 20.1 5.62 15 1.72 3 3.2 0.31 0 0.3 0.11 1 1.7 0.21 0 20.4 4.50 16 1.73 3 2.8 0.36 0 0.3 0.11 1 1.4 0.21 0 23.2 5.00 17 1.73 3 2.8 0.32 0 0.3 0.11 0 1.5 0.20 1 24.5 5.12 18 1.73 4 3.1 0.36 0 0.3 0.10 0 1.6 0.19 0 23.1 4.64 19 1.74 4 2.8 0.42 0 0.3 0.10 0 1.3 0.15 2 24.9 5.42 20 1.74 4 2.7 0.39 0 0.3 0.11 2 1.6 0.22 0 25.9 4.95 Ave 1.68 3 2.9 0.34 0 0.3 0.11 1 1.4 0.19 0 23.4 4.93 +/- 6.41E-02 1 0.2 0.04 0 0.0 0.01 1 0.2 0.04 1 3.2 0.52 Min 1.44 2 2.6 0.26 0 0.3 0.10 0 1.0 0.10 0 16.7 3.44 Max 1.74 4 3.2 0.42 0 0.4 0.12 2 1.7 0.24 2 30.8 6.10 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 0.22 * Upper HB3 LEU 79 - HN LYS+ 80 3.76 1 0.01 0.23 * Upper HB2 LEU 79 - HN LYS+ 80 3.76 2 0.02 0.23 * + Upper HB2 LEU 54 - HN ALA 55 3.83 2 0.02 0.23 + * Upper HG LEU 66 - HN LYS+ 67 4.69 3 0.16 0.39 + * + Upper HB2 HIS 69 - HZ PHE 70 5.50 18 0.30 0.39 +++++ ++ ++++++++++* Upper HB2 HIS 51 - HG LEU 66 4.69 1 0.02 0.28 * Upper HA PHE 70 - HD2 HIS 75 3.05 1 0.08 0.25 * Upper HN ILE 61 - HB ILE 61 3.33 2 0.07 0.21 + * Upper HD2 HIS 69 - HZ PHE 70 3.61 15 0.26 0.42 ++++ + +++ +++++*+ Upper HB3 CYS- 53 - HZ PHE 70 3.33 17 0.23 0.29 +++++ ++ +++ ++*++++ Upper QB LEU 66 - HZ PHE 70 4.98 1 0.02 0.25 * VdW HB2 CYS- 53 - HE2 PHE 70 2.00 4 0.10 0.22 + * + + VdW HD2 PHE 70 - HD2 HIS 75 2.00 8 0.12 0.24 ++ + * +++ + VdW HD1 PHE 70 - HD2 HIS 75 2.00 2 0.05 0.22 + * Angle PHI LYS+ 67 285.00 305.00 2 2.93 6.10 * + Angle PSI LYS+ 73 314.00 334.00 6 4.66 5.62 + + + * + + 12 violated distance constraints. 3 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.44 +/- 0.20 A (0.27..1.09 A) Average heavy atom RMSD to mean : 1.13 +/- 0.19 A (0.91..1.74 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 50..78.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.58 0.55 0.69 0.64 0.73 0.40 0.75 0.30 0.59 0.65 0.61 0.83 0.50 0.86 0.73 0.61 0.80 0.75 0.67 0.43 2 1.50 0.40 0.44 0.40 0.96 0.34 0.62 0.61 0.27 0.77 0.46 1.15 0.59 0.48 0.50 0.37 0.61 0.53 0.49 0.33 3 1.34 1.48 0.38 0.36 0.98 0.40 0.43 0.57 0.42 0.65 0.22 1.24 0.47 0.55 0.42 0.42 0.40 0.50 0.41 0.27 4 1.53 1.44 1.48 0.27 1.07 0.56 0.49 0.70 0.46 0.61 0.37 1.33 0.65 0.45 0.24 0.40 0.35 0.43 0.51 0.35 5 1.47 1.85 1.48 1.42 1.06 0.50 0.49 0.66 0.41 0.55 0.31 1.32 0.63 0.41 0.29 0.30 0.31 0.33 0.50 0.30 6 1.72 1.75 1.87 1.79 1.91 0.75 1.06 0.61 0.89 1.04 1.02 0.75 0.65 1.21 1.12 0.99 1.20 1.07 0.93 0.81 7 1.33 1.31 1.21 1.42 1.47 1.88 0.68 0.43 0.37 0.76 0.49 0.96 0.43 0.65 0.62 0.42 0.70 0.60 0.55 0.30 8 1.52 1.47 1.31 1.69 1.64 2.01 1.49 0.69 0.56 0.61 0.34 1.42 0.55 0.74 0.50 0.62 0.39 0.52 0.33 0.44 9 1.30 1.51 1.60 1.52 1.58 1.39 1.56 1.61 0.55 0.61 0.62 0.82 0.38 0.88 0.75 0.63 0.79 0.72 0.61 0.41 10 1.35 1.33 1.53 1.40 1.63 1.51 1.49 1.65 1.28 0.74 0.45 1.16 0.51 0.52 0.54 0.44 0.60 0.52 0.38 0.30 11 1.46 1.73 1.65 1.55 1.58 1.87 1.83 1.75 1.27 1.69 0.59 1.26 0.67 0.88 0.60 0.64 0.56 0.55 0.71 0.53 12 1.27 1.55 1.27 1.49 1.44 1.97 1.41 1.27 1.72 1.62 1.58 1.34 0.49 0.58 0.35 0.44 0.33 0.42 0.38 0.30 13 1.84 2.11 2.09 2.11 2.43 2.00 1.90 2.32 1.85 1.94 2.26 2.34 1.03 1.44 1.41 1.19 1.50 1.36 1.29 1.09 14 1.53 1.89 1.54 1.69 1.51 1.57 1.75 1.66 1.61 1.51 1.82 1.56 2.19 0.85 0.68 0.62 0.70 0.63 0.46 0.37 15 1.61 1.80 1.50 1.43 1.49 1.96 1.65 1.88 1.73 1.68 1.62 1.59 2.23 1.79 0.50 0.51 0.57 0.61 0.65 0.55 16 1.52 1.50 1.53 1.22 1.63 2.05 1.53 1.66 1.73 1.55 1.40 1.29 2.12 1.82 1.53 0.43 0.35 0.41 0.53 0.40 17 1.60 1.66 1.49 1.63 1.80 2.08 1.44 1.64 1.84 1.67 1.88 1.58 2.08 2.06 1.72 1.59 0.48 0.31 0.61 0.32 18 1.36 1.57 1.13 1.12 1.25 1.82 1.45 1.54 1.56 1.43 1.55 1.22 2.36 1.47 1.50 1.42 1.64 0.39 0.55 0.46 19 1.38 1.73 1.28 1.58 1.60 1.97 1.49 1.49 1.63 1.57 1.36 1.29 2.17 1.75 1.56 1.32 1.33 1.39 0.59 0.40 20 1.77 1.48 1.79 1.71 2.10 1.91 1.71 1.63 1.74 1.59 1.83 1.76 2.05 1.99 1.73 1.58 1.57 1.92 1.82 0.38 mean 0.91 1.10 0.94 0.99 1.15 1.40 0.99 1.14 1.04 1.00 1.17 1.00 1.74 1.24 1.19 1.05 1.22 0.96 1.03 1.30 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.64 +/- 0.14 A (0.30..0.86 A) (heavy): 1.50 +/- 0.16 A (1.27..1.84 A) Structure 2 (bb ): 0.56 +/- 0.21 A (0.27..1.15 A) (heavy): 1.61 +/- 0.21 A (1.31..2.11 A) Structure 3 (bb ): 0.52 +/- 0.23 A (0.22..1.24 A) (heavy): 1.50 +/- 0.23 A (1.13..2.09 A) Structure 4 (bb ): 0.55 +/- 0.27 A (0.24..1.33 A) (heavy): 1.54 +/- 0.22 A (1.12..2.11 A) Structure 5 (bb ): 0.51 +/- 0.27 A (0.27..1.32 A) (heavy): 1.65 +/- 0.27 A (1.25..2.43 A) Structure 6 (bb ): 0.95 +/- 0.18 A (0.61..1.21 A) (heavy): 1.84 +/- 0.19 A (1.39..2.08 A) Structure 7 (bb ): 0.56 +/- 0.16 A (0.34..0.96 A) (heavy): 1.54 +/- 0.20 A (1.21..1.90 A) Structure 8 (bb ): 0.62 +/- 0.26 A (0.33..1.42 A) (heavy): 1.64 +/- 0.24 A (1.27..2.32 A) Structure 9 (bb ): 0.63 +/- 0.15 A (0.30..0.88 A) (heavy): 1.58 +/- 0.17 A (1.27..1.85 A) Structure 10 (bb ): 0.55 +/- 0.20 A (0.27..1.16 A) (heavy): 1.55 +/- 0.16 A (1.28..1.94 A) Structure 11 (bb ): 0.71 +/- 0.18 A (0.55..1.26 A) (heavy): 1.67 +/- 0.23 A (1.27..2.26 A) Structure 12 (bb ): 0.52 +/- 0.26 A (0.22..1.34 A) (heavy): 1.54 +/- 0.28 A (1.22..2.34 A) Structure 13 (bb ): 1.20 +/- 0.22 A (0.75..1.50 A) (heavy): 2.13 +/- 0.17 A (1.84..2.43 A) Structure 14 (bb ): 0.60 +/- 0.15 A (0.38..1.03 A) (heavy): 1.72 +/- 0.20 A (1.47..2.19 A) Structure 15 (bb ): 0.70 +/- 0.27 A (0.41..1.44 A) (heavy): 1.68 +/- 0.19 A (1.43..2.23 A) Structure 16 (bb ): 0.58 +/- 0.28 A (0.24..1.41 A) (heavy): 1.58 +/- 0.23 A (1.22..2.12 A) Structure 17 (bb ): 0.55 +/- 0.22 A (0.30..1.19 A) (heavy): 1.70 +/- 0.21 A (1.33..2.08 A) Structure 18 (bb ): 0.61 +/- 0.31 A (0.31..1.50 A) (heavy): 1.51 +/- 0.29 A (1.12..2.36 A) Structure 19 (bb ): 0.59 +/- 0.25 A (0.31..1.36 A) (heavy): 1.56 +/- 0.24 A (1.28..2.17 A) Structure 20 (bb ): 0.59 +/- 0.22 A (0.33..1.29 A) (heavy): 1.77 +/- 0.17 A (1.48..2.10 A) Mean structure (bb ): 0.44 +/- 0.20 A (0.27..1.09 A) (heavy): 1.13 +/- 0.19 A (0.91..1.74 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 50 LEU : 1.26 2.17 0.00 0.00 51 HIS : 0.54 0.52 0.21 0.47 52 ARG+ : 0.27 1.58 0.07 1.46 53 CYS- : 0.24 0.26 0.04 0.10 54 LEU : 0.31 0.91 0.02 0.78 55 ALA : 0.35 0.38 0.02 0.05 56 CYSZ : 0.31 0.34 0.06 0.14 57 ALA : 0.30 0.34 0.06 0.06 58 ARG+ : 0.23 1.48 0.06 1.48 59 TYR : 0.29 1.25 0.11 1.16 60 PHE : 0.28 0.81 0.08 0.72 61 ILE : 0.42 1.03 0.04 0.86 62 ASP- : 0.35 1.16 0.08 1.10 63 SER : 0.31 0.36 0.05 0.11 64 THR : 0.26 0.36 0.02 0.08 65 ASN : 0.41 0.73 0.04 0.35 66 LEU : 0.45 0.63 0.04 0.61 67 LYS+ : 0.37 1.32 0.03 1.22 68 THR : 0.30 0.36 0.03 0.10 69 HIS : 0.26 0.28 0.03 0.11 70 PHE : 0.28 0.70 0.03 0.62 71 ARG+ : 0.28 2.05 0.03 2.02 72 SER : 0.22 0.42 0.07 0.34 73 LYS+ : 0.41 1.59 0.03 1.52 74 ASP- : 0.41 0.94 0.03 0.73 75 HIS : 0.24 0.27 0.04 0.14 76 LYS+ : 0.36 0.66 0.04 0.52 77 LYS+ : 0.45 1.17 0.05 1.00 78 ARG+ : 0.43 1.44 0.06 1.29 79 LEU : 0.46 0.92 0.17 0.91 80 LYS+ : 1.29 2.79 0.00 0.00