Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.78 7 9.1 0.52 0 2.8 0.16 0 21.1 2.17 2 1.78 8 9.3 0.51 0 2.6 0.16 0 21.2 2.15 3 1.79 10 8.9 0.51 0 2.5 0.16 0 19.6 2.22 4 2.01 8 9.1 0.51 0 3.0 0.16 1 24.2 5.57 5 2.16 7 9.8 0.43 0 3.2 0.18 1 38.1 5.60 6 2.19 9 10.4 0.50 0 3.5 0.16 0 32.2 4.37 7 2.33 10 10.5 0.48 0 4.4 0.17 0 24.9 2.84 8 2.37 8 10.0 0.51 1 4.6 0.21 0 20.2 1.85 9 2.38 9 11.3 0.44 0 4.3 0.17 0 40.2 4.64 10 2.39 9 9.7 0.53 0 4.3 0.20 0 28.6 4.01 11 2.41 12 11.1 0.47 0 4.6 0.17 0 36.2 3.92 12 2.43 10 11.5 0.41 1 4.3 0.20 1 37.0 5.08 13 2.58 10 10.7 0.54 0 4.3 0.18 0 27.6 3.01 14 2.62 10 12.0 0.51 0 3.8 0.20 0 34.6 3.45 15 2.68 12 11.1 0.45 0 3.8 0.19 0 40.2 3.46 16 2.71 14 11.2 0.46 0 3.6 0.17 0 24.4 3.18 17 2.76 12 12.6 0.46 1 3.9 0.26 0 22.1 4.20 18 2.81 11 11.3 0.66 0 4.6 0.17 0 28.3 2.49 19 2.87 7 12.4 0.57 0 4.2 0.17 0 27.9 3.02 20 2.90 9 10.8 0.81 0 3.9 0.17 0 19.0 2.39 Ave 2.40 10 10.6 0.51 0 3.8 0.18 0 28.4 3.48 +/- 0.35 2 1.1 0.09 0 0.7 0.02 0 7.0 1.13 Min 1.78 7 8.9 0.41 0 2.5 0.16 0 19.0 1.85 Max 2.90 14 12.6 0.81 1 4.6 0.26 1 40.2 5.60 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 THR 62 - HB THR 62 2.83 1 0.01 0.22 * Upper HN VAL 4 - HB VAL 4 3.27 1 0.13 0.25 * Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 3 0.10 0.25 * + + Upper HN LYS+ 20 - HB2 LYS+ 20 3.48 1 0.01 0.29 * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 3 0.06 0.51 + * + Upper HB2 LEU 35 - HN GLU- 36 4.10 1 0.01 0.26 * Upper HN GLN 56 - HB2 GLN 56 3.30 1 0.07 0.81 * Upper HB THR 62 - HN ASP- 63 3.89 2 0.15 0.22 * + Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 3 0.06 0.25 + * + Upper HN ASP- 75 - HB2 ASP- 75 3.24 2 0.05 0.22 + * Upper HN ARG+ 47 - HA ALA 81 4.01 3 0.14 0.21 + * + Upper HA ASP- 52 - HN GLY 53 3.30 6 0.10 0.35 ++* + + + Upper HN ASP- 52 - HB3 ASP- 52 3.42 1 0.03 0.39 * Upper HB2 ASP- 52 - HN GLY 53 3.24 3 0.12 0.42 * ++ Upper HA LYS+ 33 - HB3 GLU- 36 3.36 4 0.13 0.22 + + +* Upper HA LYS+ 32 - HB2 LEU 35 3.58 1 0.02 0.38 * Upper HA LEU 7 - HB3 GLU- 8 4.79 1 0.03 0.57 * Upper HA LEU 7 - HB2 GLU- 8 4.79 1 0.02 0.48 * Upper HA PHE 51 - HN GLN 56 3.70 15 0.27 0.47 +*+ +++++ ++++++ + Upper HB2 LEU 68 - HB VAL 73 4.91 1 0.01 0.21 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 6 0.12 0.22 ++ * +++ Upper HN GLN 56 - HG2 GLN 56 4.10 1 0.04 0.37 * Upper HB2 GLN 56 - HN LEU 57 3.64 8 0.12 0.25 +++ *+ + + + Upper HN LEU 7 - HB3 LEU 7 3.55 3 0.07 0.23 * + + Upper HB2 ASP- 6 - HN LEU 7 4.04 4 0.07 0.29 + + *+ Upper HB3 ASP- 6 - HN LEU 7 4.04 3 0.08 0.29 + *+ Upper HN ASP- 6 - HB3 ASP- 6 3.24 4 0.09 0.22 + ++* Upper HN VAL 73 - HB VAL 73 3.08 1 0.02 0.42 * Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 2 0.04 0.39 * + Upper HN ASP- 52 - HB2 ASP- 52 3.42 1 0.02 0.34 * Upper HN ASP- 52 - HA LEU 57 4.07 1 0.04 0.26 * Upper HN ASP- 55 - HB3 ASP- 55 3.52 9 0.20 0.47 + + + *+ +++ + Upper HN ASP- 55 - HA ASP- 55 2.68 4 0.07 0.21 ++* + Upper HA1 GLY 53 - HN ASP- 55 4.14 4 0.09 0.32 * +++ Upper HN GLN 56 - HB3 GLN 56 3.30 16 0.38 0.66 ++++++++ +++++++ * Upper HB2 ASP- 55 - HN GLN 56 3.95 13 0.33 0.54 + ++++++*++++ + Upper HA LEU 61 - HN THR 62 2.96 7 0.15 0.32 ++ + * + ++ Upper HB THR 41 - HN THR 42 3.21 6 0.08 0.27 * + + ++ + Upper HB THR 10 - HN THR 11 2.83 5 0.12 0.26 + + +* + Upper HN GLY 53 - HN ASP- 54 3.39 4 0.07 0.46 + ++* Upper HN ASP- 54 - HB3 ASP- 54 3.45 10 0.19 0.38 +++ + + + ++ * + Upper HN ASP- 54 - HN GLN 56 3.39 5 0.07 0.25 + + *+ + Upper HN LEU 50 - HN LEU 61 4.01 2 0.09 0.35 *+ Upper HA PHE 51 - HN GLY 59 4.60 1 0.06 0.20 * Upper HN THR 11 - HB THR 11 3.30 1 0.10 0.27 * Upper HN GLU- 8 - HB3 GLU- 8 3.14 1 0.03 0.52 * Upper HB3 ASP- 55 - HN GLN 56 3.95 5 0.15 0.32 + *+ ++ Upper HN ASP- 52 - HN GLN 56 2.40 5 0.17 0.47 + + ++ * Upper HN LYS+ 32 - HE2 LYS+ 32 5.50 1 0.02 0.23 * Upper HN GLN 56 - HG3 GLN 56 4.10 1 0.02 0.26 * Upper QB ASP- 54 - HN GLN 56 4.71 3 0.06 0.44 + + * Upper HN GLN 56 - QG GLN 56 3.53 1 0.02 0.40 * Angle PSI LEU 7 129.00 155.00 2 2.18 5.60 * + Angle PHI LEU 57 278.00 302.00 1 1.07 5.57 * 52 violated distance constraints. 2 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.58 +/- 0.10 A (0.47..0.76 A) Average heavy atom RMSD to mean : 1.15 +/- 0.11 A (0.96..1.31 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.43 0.50 0.54 1.01 0.46 0.78 1.00 0.81 0.71 0.93 0.83 0.62 0.77 1.12 1.15 1.06 0.71 0.72 0.66 0.53 2 1.12 0.56 0.53 1.04 0.48 0.73 0.90 0.77 0.70 0.88 0.80 0.64 0.78 1.01 1.06 1.01 0.66 0.80 0.63 0.49 3 1.11 1.23 0.62 1.09 0.42 0.79 0.92 0.85 0.72 0.93 0.84 0.77 0.63 1.03 1.03 1.10 0.74 0.77 0.68 0.53 4 1.24 1.31 1.36 1.15 0.54 0.77 0.89 0.75 0.74 0.75 0.84 0.72 0.77 1.06 1.11 1.07 0.67 0.92 0.72 0.54 5 1.89 1.96 1.92 2.01 1.05 0.91 1.14 0.91 0.93 1.03 0.68 0.82 0.87 0.86 0.88 0.96 0.98 0.79 1.08 0.74 6 1.29 1.34 1.38 1.54 1.89 0.71 0.90 0.72 0.64 0.83 0.77 0.73 0.70 0.97 1.07 1.10 0.76 0.77 0.72 0.48 7 1.82 1.69 1.73 1.78 1.50 1.55 0.91 0.49 0.59 0.72 0.71 0.68 0.82 0.89 0.98 0.93 0.82 0.72 0.88 0.50 8 1.74 1.75 1.62 1.65 2.01 1.88 1.83 0.81 0.88 0.95 0.93 0.89 0.86 0.85 0.92 0.94 0.95 1.11 1.03 0.70 9 1.81 1.65 1.78 1.84 1.69 1.53 1.31 1.81 0.76 0.57 0.56 0.76 0.82 0.76 0.95 0.81 0.75 0.76 0.80 0.47 10 1.48 1.53 1.48 1.48 1.53 1.38 1.34 1.72 1.57 0.82 0.81 0.46 0.65 0.98 1.04 0.96 0.94 0.82 0.96 0.53 11 1.82 1.78 1.84 1.80 1.79 1.55 1.48 1.87 1.33 1.61 0.71 0.86 0.82 0.92 1.06 1.03 0.80 0.90 0.90 0.62 12 1.90 1.78 1.83 1.94 1.48 1.68 1.46 1.99 1.32 1.61 1.51 0.77 0.72 0.75 0.85 0.80 0.74 0.66 0.83 0.48 13 1.40 1.34 1.45 1.49 1.74 1.51 1.44 1.62 1.53 1.29 1.64 1.74 0.68 0.98 0.97 0.83 0.81 0.77 0.84 0.48 14 1.57 1.46 1.42 1.66 1.64 1.42 1.46 1.78 1.56 1.35 1.62 1.56 1.44 0.83 0.85 0.98 0.80 0.77 0.87 0.51 15 2.02 1.96 1.91 1.93 1.54 1.81 1.53 1.76 1.56 1.58 1.75 1.72 1.85 1.67 0.51 0.96 0.87 1.03 1.06 0.69 16 1.97 1.82 1.78 2.01 1.72 2.03 1.67 1.65 1.66 1.89 1.83 1.78 1.55 1.67 1.51 1.01 0.86 1.08 1.08 0.76 17 1.76 1.62 1.77 1.82 1.78 1.88 1.55 1.62 1.60 1.79 1.76 1.66 1.50 1.59 1.90 1.60 0.98 1.07 1.01 0.76 18 1.49 1.41 1.62 1.60 1.98 1.60 1.82 1.90 1.78 1.84 1.83 1.82 1.59 1.69 1.89 1.76 1.68 0.89 0.49 0.53 19 1.64 1.66 1.76 1.82 1.55 1.49 1.42 1.93 1.50 1.55 1.53 1.47 1.52 1.51 1.82 1.83 1.69 1.79 0.82 0.60 20 1.51 1.47 1.62 1.66 2.00 1.59 1.84 1.88 1.84 1.94 1.87 1.94 1.57 1.78 2.10 1.86 1.63 1.24 1.72 0.60 mean 1.10 1.03 1.09 1.18 1.29 1.06 1.05 1.31 1.08 1.03 1.19 1.19 0.96 1.01 1.31 1.29 1.19 1.20 1.12 1.26 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.78 +/- 0.22 A (0.43..1.15 A) (heavy): 1.61 +/- 0.28 A (1.11..2.02 A) Structure 2 (bb ): 0.76 +/- 0.19 A (0.43..1.06 A) (heavy): 1.57 +/- 0.24 A (1.12..1.96 A) Structure 3 (bb ): 0.79 +/- 0.20 A (0.42..1.10 A) (heavy): 1.61 +/- 0.24 A (1.11..1.92 A) Structure 4 (bb ): 0.80 +/- 0.19 A (0.53..1.15 A) (heavy): 1.68 +/- 0.23 A (1.24..2.01 A) Structure 5 (bb ): 0.96 +/- 0.12 A (0.68..1.15 A) (heavy): 1.77 +/- 0.19 A (1.48..2.01 A) Structure 6 (bb ): 0.75 +/- 0.20 A (0.42..1.10 A) (heavy): 1.60 +/- 0.21 A (1.29..2.03 A) Structure 7 (bb ): 0.78 +/- 0.12 A (0.49..0.98 A) (heavy): 1.59 +/- 0.17 A (1.31..1.84 A) Structure 8 (bb ): 0.94 +/- 0.08 A (0.81..1.14 A) (heavy): 1.79 +/- 0.13 A (1.62..2.01 A) Structure 9 (bb ): 0.76 +/- 0.11 A (0.49..0.95 A) (heavy): 1.61 +/- 0.17 A (1.31..1.84 A) Structure 10 (bb ): 0.80 +/- 0.15 A (0.46..1.04 A) (heavy): 1.58 +/- 0.19 A (1.29..1.94 A) Structure 11 (bb ): 0.86 +/- 0.12 A (0.57..1.06 A) (heavy): 1.70 +/- 0.16 A (1.33..1.87 A) Structure 12 (bb ): 0.77 +/- 0.08 A (0.56..0.93 A) (heavy): 1.69 +/- 0.19 A (1.32..1.99 A) Structure 13 (bb ): 0.77 +/- 0.12 A (0.46..0.98 A) (heavy): 1.54 +/- 0.14 A (1.29..1.85 A) Structure 14 (bb ): 0.79 +/- 0.09 A (0.63..0.98 A) (heavy): 1.57 +/- 0.12 A (1.35..1.78 A) Structure 15 (bb ): 0.92 +/- 0.14 A (0.51..1.12 A) (heavy): 1.78 +/- 0.18 A (1.51..2.10 A) Structure 16 (bb ): 0.97 +/- 0.14 A (0.51..1.15 A) (heavy): 1.77 +/- 0.15 A (1.51..2.03 A) Structure 17 (bb ): 0.98 +/- 0.09 A (0.80..1.10 A) (heavy): 1.70 +/- 0.11 A (1.50..1.90 A) Structure 18 (bb ): 0.80 +/- 0.12 A (0.49..0.98 A) (heavy): 1.70 +/- 0.19 A (1.24..1.98 A) Structure 19 (bb ): 0.85 +/- 0.13 A (0.66..1.11 A) (heavy): 1.64 +/- 0.15 A (1.42..1.93 A) Structure 20 (bb ): 0.84 +/- 0.17 A (0.49..1.08 A) (heavy): 1.74 +/- 0.21 A (1.24..2.10 A) Mean structure (bb ): 0.58 +/- 0.10 A (0.47..0.76 A) (heavy): 1.15 +/- 0.11 A (0.96..1.31 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.09 2.00 0.00 0.00 2 THR : 0.64 1.10 0.12 0.76 3 GLU- : 0.35 0.84 0.14 0.68 4 VAL : 0.28 0.35 0.06 0.09 5 TYR : 0.32 2.60 0.06 2.48 6 ASP- : 0.35 1.25 0.09 1.16 7 LEU : 0.35 0.73 0.05 0.85 8 GLU- : 0.35 0.99 0.04 0.83 9 ILE : 0.34 0.64 0.07 0.40 10 THR : 0.27 0.68 0.09 0.64 11 THR : 0.27 0.30 0.03 0.07 12 ASN : 0.40 0.65 0.02 0.45 13 ALA : 0.49 0.52 0.03 0.04 14 THR : 0.42 0.59 0.06 0.31 15 ASP- : 0.40 0.84 0.06 0.66 16 PHE : 0.39 2.05 0.06 1.99 17 PRO : 0.34 0.40 0.03 0.05 18 MET : 0.33 0.73 0.02 0.55 19 GLU- : 0.39 0.97 0.03 0.76 20 LYS+ : 0.36 1.05 0.07 1.03 21 LYS+ : 0.35 1.27 0.07 1.19 22 TYR : 0.40 1.00 0.07 0.80 23 PRO : 0.38 0.41 0.03 0.05 24 ALA : 0.38 0.41 0.03 0.06 25 GLY : 0.34 0.34 0.04 0.07 26 MET : 0.24 0.57 0.06 0.53 27 SER : 0.29 0.33 0.06 0.12 28 LEU : 0.34 0.52 0.02 0.27 29 ASN : 0.34 0.78 0.03 0.62 30 ASP- : 0.39 0.78 0.04 0.57 31 LEU : 0.38 0.82 0.04 0.68 32 LYS+ : 0.35 1.09 0.04 1.11 33 LYS+ : 0.33 0.56 0.02 0.41 34 LYS+ : 0.38 0.87 0.01 0.71 35 LEU : 0.39 0.55 0.01 0.23 36 GLU- : 0.33 1.35 0.02 1.25 37 LEU : 0.35 0.41 0.04 0.13 38 VAL : 0.45 0.53 0.04 0.08 39 VAL : 0.42 0.47 0.04 0.12 40 GLY : 0.42 0.44 0.04 0.06 41 THR : 0.45 0.76 0.09 0.60 42 THR : 0.41 0.54 0.11 0.32 43 VAL : 0.52 0.62 0.04 0.13 44 ASP- : 0.50 0.84 0.03 0.55 45 SER : 0.43 0.45 0.04 0.07 46 MET : 0.41 0.91 0.06 0.79 47 ARG+ : 0.36 1.15 0.06 1.10 48 ILE : 0.35 0.70 0.05 0.58 49 GLN : 0.29 1.05 0.03 1.00 50 LEU : 0.29 0.62 0.06 0.56 51 PHE : 0.43 1.11 0.16 0.90 52 ASP- : 0.63 1.61 0.47 1.43 53 GLY : 1.52 1.64 0.46 0.63 54 ASP- : 2.05 3.43 0.90 1.89 55 ASP- : 1.14 1.98 0.55 1.43 56 GLN : 0.72 1.63 0.22 1.19 57 LEU : 0.79 1.01 0.11 0.59 58 LYS+ : 0.67 1.25 0.09 0.78 59 GLY : 0.66 0.65 0.15 0.21 60 GLU- : 0.52 0.97 0.11 0.76 61 LEU : 0.47 1.39 0.12 1.10 62 THR : 0.88 1.08 0.12 0.25 63 ASP- : 0.64 1.08 0.33 0.97 64 GLY : 0.50 0.51 0.21 0.22 65 ALA : 0.54 0.60 0.05 0.09 66 LYS+ : 0.46 0.99 0.08 0.92 67 SER : 0.44 0.51 0.04 0.14 68 LEU : 0.50 0.76 0.02 0.42 69 LYS+ : 0.46 0.92 0.02 0.72 70 ASP- : 0.37 0.79 0.02 0.54 71 LEU : 0.38 0.56 0.03 0.23 72 GLY : 0.44 0.48 0.07 0.14 73 VAL : 0.44 0.72 0.19 0.50 74 ARG+ : 0.32 1.28 0.15 1.17 75 ASP- : 0.34 1.21 0.04 1.19 76 GLY : 0.30 0.32 0.02 0.06 77 TYR : 0.27 0.66 0.03 0.57 78 ARG+ : 0.32 1.78 0.06 1.86 79 ILE : 0.29 0.49 0.04 0.39 80 HIS : 0.22 0.25 0.06 0.13 81 ALA : 0.25 0.28 0.06 0.10 82 VAL : 0.29 0.43 0.05 0.23 83 ASP- : 0.40 1.26 0.05 1.13 84 VAL : 0.56 0.80 0.04 0.50 85 THR : 0.62 0.66 0.03 0.11 86 GLY : 0.84 0.92 0.09 0.14 87 GLY : 1.28 1.46 0.26 0.61 88 ASN : 1.66 2.00 0.43 1.21 89 GLU- : 3.23 3.66 0.43 1.53 90 ASP- : 4.22 4.40 0.00 0.00