Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.16 5 5.6 0.37 0 2.8 0.10 0 15.5 2.58 2 1.34 6 6.3 0.29 0 2.6 0.17 1 28.1 5.19 3 1.42 10 6.9 0.37 0 3.2 0.14 0 19.9 2.77 4 1.46 7 6.2 0.38 0 3.0 0.16 1 31.7 5.28 5 1.54 7 7.4 0.29 0 3.3 0.17 1 33.2 5.06 6 1.55 6 7.2 0.35 0 3.3 0.11 1 28.6 5.27 7 1.62 5 6.9 0.37 0 3.2 0.20 0 41.3 4.87 8 1.62 7 7.4 0.39 2 3.5 0.22 0 28.6 2.63 9 1.62 6 7.0 0.43 0 3.8 0.18 0 20.4 4.88 10 1.65 9 6.7 0.33 0 3.3 0.17 2 30.9 5.69 11 1.66 8 7.3 0.36 0 3.2 0.17 1 41.9 5.21 12 1.69 7 7.0 0.37 1 2.9 0.21 1 31.0 7.89 13 1.74 9 7.2 0.38 0 4.2 0.13 1 41.0 5.32 14 1.76 7 6.2 0.38 1 3.9 0.24 1 28.1 6.07 15 1.76 9 7.3 0.36 0 3.9 0.14 0 23.6 4.13 16 1.79 10 7.0 0.36 0 3.4 0.14 0 31.9 4.70 17 1.80 10 7.2 0.60 0 3.2 0.15 1 25.0 5.76 18 1.89 10 7.6 0.44 0 3.7 0.18 0 21.4 3.22 19 1.92 9 7.5 0.45 0 3.8 0.18 0 18.3 3.69 20 1.94 9 7.8 0.45 0 4.2 0.19 0 29.4 4.08 Ave 1.65 8 7.0 0.39 0 3.4 0.17 1 28.5 4.71 +/- 0.19 2 0.5 0.06 1 0.4 0.04 1 7.3 1.27 Min 1.16 5 5.6 0.29 0 2.6 0.10 0 15.5 2.58 Max 1.94 10 7.8 0.60 2 4.2 0.24 2 41.9 7.89 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 HN ARG+ 71 - HB2 ARG+ 71 3.61 1 0.01 0.23 * Upper HA SER 63 - HB3 LEU 66 3.79 1 0.02 0.26 * Upper HA SER 63 - HB2 LEU 66 3.79 1 0.07 0.33 * Upper HB2 LEU 50 - HN HIS 51 4.26 1 0.05 0.27 * Upper HB2 LEU 54 - HN ALA 55 3.83 1 0.05 0.24 * Upper HN ASN 38 - HB2 ASN 38 3.27 3 0.04 0.26 + +* Upper HN ASN 38 - HB3 ASN 38 3.27 1 0.06 0.26 * Upper HN ASP- 62 - HB3 ASN 65 3.76 1 0.08 0.29 * Upper HB VAL 84 - HN GLU- 85 3.64 3 0.08 0.28 + * + Upper HA2 GLY 48 - HN LEU 50 4.14 3 0.05 0.28 + *+ Upper HB2 ARG+ 52 - HN CYS 53 3.58 2 0.04 0.38 * + Upper HB3 ARG+ 52 - HN CYS 53 3.58 2 0.08 0.29 * + Upper HA LEU 50 - HN HIS 51 3.27 4 0.12 0.28 + + + * Upper HA CYS 56 - HN ALA 57 3.39 1 0.03 0.22 * Upper HA VAL 84 - HN GLU- 85 2.83 7 0.14 0.45 + + + + ++ * Upper HA ALA 39 - HN GLU- 40 2.65 1 0.03 0.29 * Upper HA PRO 37 - HN ASN 38 2.43 3 0.10 0.25 * + + Upper HN ARG+ 71 - HB3 ARG+ 71 3.61 11 0.22 0.36 + ++ ++ + + +++* Upper HA ARG+ 52 - HD3 ARG+ 52 5.13 1 0.03 0.32 * Upper HG LEU 66 - HN LYS+ 67 4.69 4 0.07 0.31 + + * + Upper HA SER 88 - HN GLN 89 3.05 9 0.16 0.45 + ++++ ++ + * Upper HN ASP- 36 - HB3 ASP- 36 3.05 1 0.02 0.33 * Upper HN GLU- 40 - HA GLU- 40 2.62 7 0.08 0.24 + + ++* + + Upper HN GLU- 40 - HB3 GLU- 40 3.14 1 0.07 0.22 * Upper HN HIS 51 - HB3 HIS 51 3.83 1 0.03 0.23 * Upper HN ILE 61 - HB ILE 61 3.33 4 0.09 0.22 ++ * + Upper HN VAL 84 - HB VAL 84 3.52 1 0.07 0.24 * Upper HN VAL 84 - HN GLU- 85 3.89 4 0.13 0.44 + + + * Upper HA ASN 65 - HN LYS+ 67 4.48 2 0.08 0.21 + * Upper HN LEU 50 - HN HIS 51 3.33 1 0.01 0.24 * Upper HB2 HIS 75 - HN LYS+ 76 3.86 10 0.19 0.26 ++ ++ *+ +++ + Upper HN SER 72 - HN LYS+ 76 4.26 1 0.07 0.22 * Upper HA HIS 69 - HN ARG+ 71 3.92 12 0.22 0.35 ++++ + ++ + *++ + Upper HN GLY 49 - HN LEU 50 3.52 1 0.02 0.29 * Upper HA PHE 60 - HN ASP- 62 4.32 1 0.11 0.21 * Upper HB3 TYR 87 - HN SER 88 3.52 1 0.02 0.22 * Upper HN SER 88 - HN GLN 89 3.98 1 0.06 0.60 * Upper HN ASP- 62 - HN SER 63 4.04 9 0.19 0.34 +++++ + *+ + Upper HN GLU- 40 - HB2 GLU- 40 3.14 2 0.07 0.38 * + Upper HG LEU 45 - HN LEU 50 3.98 1 0.06 0.36 * Upper HB3 HIS 51 - HD2 HIS 51 3.30 4 0.11 0.27 +++ * Upper QG PRO 37 - QD PRO 43 4.30 2 0.03 0.31 * + Upper QB LEU 66 - HE1 HIS 69 4.30 11 0.21 0.29 + ++ + +++*++ + Upper HA THR 68 - QD ARG+ 71 5.30 1 0.04 0.28 * Upper QB HIS 69 - HZ PHE 70 5.70 16 0.28 0.37 * + ++ +++ +++++++++ VdW O GLY 48 - C GLY 49 2.60 1 0.02 0.20 * VdW C GLY 49 - HN HIS 51 2.35 1 0.06 0.22 * VdW HD3 ARG+ 52 - HH22 ARG+ 52 1.95 1 0.02 0.24 * VdW O THR 68 - HG3 ARG+ 71 2.20 1 0.02 0.21 * Angle PHI LEU 54 289.00 309.00 3 2.92 6.07 + * + Angle PSI ARG+ 58 142.00 170.00 5 3.45 5.69 + ++ *+ Angle PHI TYR 59 206.00 254.00 1 2.68 5.32 * Angle PSI THR 68 309.00 329.00 2 2.03 7.89 + * 45 violated distance constraints. 4 violated van der Waals constraints. 4 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.79 +/- 0.17 A (0.49..1.22 A) Average heavy atom RMSD to mean : 1.38 +/- 0.17 A (1.09..1.88 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 1.20 1.18 1.18 1.57 0.89 1.33 1.60 0.92 1.44 1.47 1.29 1.57 1.59 0.67 1.48 0.80 1.42 0.98 0.83 0.93 2 1.83 0.78 1.05 1.00 0.74 0.97 1.04 1.28 1.39 0.87 0.57 1.46 1.13 1.06 1.00 1.14 1.07 0.94 1.10 0.65 3 1.63 1.86 1.00 0.89 0.68 1.19 0.92 1.16 1.21 0.78 0.85 1.66 1.04 0.97 0.91 1.17 1.01 0.65 0.81 0.58 4 1.88 1.86 1.77 1.47 1.00 0.96 1.38 0.85 1.65 1.41 1.20 1.54 1.20 0.96 1.54 1.11 1.11 1.08 0.94 0.86 5 2.41 2.02 1.95 2.34 0.95 1.38 0.50 1.51 1.07 0.79 1.01 1.69 0.96 1.48 0.85 1.41 0.91 0.85 1.21 0.81 6 1.71 1.71 1.53 1.87 1.75 1.18 1.00 0.94 1.14 1.05 0.81 1.48 1.11 0.80 1.10 0.96 0.88 0.62 0.79 0.50 7 2.14 2.12 1.87 1.89 2.39 2.01 1.35 1.09 1.73 1.41 0.97 0.95 1.01 1.07 1.22 0.96 1.07 1.26 1.22 0.83 8 2.27 2.16 1.98 2.16 1.57 1.70 2.17 1.49 1.21 0.93 1.06 1.69 0.96 1.48 0.95 1.42 0.94 0.93 1.18 0.84 9 1.88 2.17 2.06 1.61 2.46 1.78 1.99 2.25 1.64 1.58 1.28 1.42 1.30 0.73 1.49 0.87 0.99 0.96 0.88 0.86 10 1.96 1.94 1.76 2.29 1.68 1.69 2.40 1.90 2.36 1.00 1.49 1.77 1.46 1.49 1.32 1.49 1.46 1.09 1.27 1.10 11 2.16 1.89 1.77 2.10 1.94 1.99 2.42 1.93 2.42 1.77 1.05 1.77 1.23 1.38 0.83 1.46 1.29 0.95 1.17 0.86 12 2.02 1.49 2.00 2.10 2.00 1.64 2.02 2.05 2.18 2.17 2.02 1.35 1.01 1.07 0.87 1.09 1.04 1.04 1.16 0.68 13 2.42 2.43 2.47 2.40 2.65 2.42 1.67 2.48 2.34 2.55 2.71 2.26 1.26 1.38 1.52 1.08 1.39 1.67 1.58 1.22 14 2.43 2.37 1.99 2.05 2.25 2.17 1.91 1.89 1.99 2.21 2.37 2.37 2.20 1.37 1.03 1.13 0.88 1.18 1.25 0.81 15 1.43 1.98 1.73 1.98 2.54 1.75 2.00 2.25 1.62 2.21 2.32 1.85 2.39 2.17 1.30 0.76 1.17 0.93 0.79 0.75 16 2.03 1.85 1.64 2.13 1.71 1.88 2.13 1.75 2.30 1.80 1.64 1.87 2.52 2.00 2.10 1.25 1.19 1.02 1.21 0.82 17 1.79 2.06 1.81 1.93 2.32 1.85 1.74 2.12 1.75 2.12 2.10 2.12 2.06 2.07 1.85 2.09 1.15 1.08 0.90 0.76 18 2.22 1.97 2.06 1.94 1.86 1.77 2.22 1.73 1.61 2.07 2.30 2.04 2.47 1.77 1.99 2.01 2.01 0.91 1.14 0.74 19 1.79 1.82 1.54 1.68 1.80 1.37 2.14 1.79 1.62 1.79 1.80 1.84 2.54 2.11 1.72 1.70 1.88 1.66 0.64 0.57 20 1.71 1.88 1.57 1.50 2.16 1.86 1.99 1.96 1.68 1.97 1.98 2.14 2.37 1.99 1.83 1.77 1.77 1.82 1.54 0.68 mean 1.37 1.34 1.16 1.35 1.53 1.12 1.47 1.40 1.40 1.44 1.51 1.40 1.88 1.54 1.37 1.31 1.34 1.35 1.09 1.20 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.23 +/- 0.30 A (0.67..1.60 A) (heavy): 1.98 +/- 0.29 A (1.43..2.43 A) Structure 2 (bb ): 1.04 +/- 0.21 A (0.57..1.46 A) (heavy): 1.97 +/- 0.22 A (1.49..2.43 A) Structure 3 (bb ): 0.99 +/- 0.24 A (0.65..1.66 A) (heavy): 1.84 +/- 0.23 A (1.53..2.47 A) Structure 4 (bb ): 1.19 +/- 0.24 A (0.85..1.65 A) (heavy): 1.97 +/- 0.24 A (1.50..2.40 A) Structure 5 (bb ): 1.13 +/- 0.32 A (0.50..1.69 A) (heavy): 2.10 +/- 0.32 A (1.57..2.65 A) Structure 6 (bb ): 0.95 +/- 0.20 A (0.62..1.48 A) (heavy): 1.81 +/- 0.23 A (1.37..2.42 A) Structure 7 (bb ): 1.17 +/- 0.20 A (0.95..1.73 A) (heavy): 2.06 +/- 0.21 A (1.67..2.42 A) Structure 8 (bb ): 1.16 +/- 0.30 A (0.50..1.69 A) (heavy): 2.01 +/- 0.24 A (1.57..2.48 A) Structure 9 (bb ): 1.18 +/- 0.29 A (0.73..1.64 A) (heavy): 2.00 +/- 0.31 A (1.61..2.46 A) Structure 10 (bb ): 1.38 +/- 0.23 A (1.00..1.77 A) (heavy): 2.03 +/- 0.26 A (1.68..2.55 A) Structure 11 (bb ): 1.18 +/- 0.29 A (0.78..1.77 A) (heavy): 2.09 +/- 0.28 A (1.64..2.71 A) Structure 12 (bb ): 1.06 +/- 0.21 A (0.57..1.49 A) (heavy): 2.01 +/- 0.21 A (1.49..2.37 A) Structure 13 (bb ): 1.49 +/- 0.22 A (0.95..1.77 A) (heavy): 2.39 +/- 0.23 A (1.67..2.71 A) Structure 14 (bb ): 1.16 +/- 0.18 A (0.88..1.59 A) (heavy): 2.12 +/- 0.19 A (1.77..2.43 A) Structure 15 (bb ): 1.10 +/- 0.28 A (0.67..1.49 A) (heavy): 1.98 +/- 0.28 A (1.43..2.54 A) Structure 16 (bb ): 1.16 +/- 0.24 A (0.83..1.54 A) (heavy): 1.94 +/- 0.24 A (1.64..2.52 A) Structure 17 (bb ): 1.12 +/- 0.22 A (0.76..1.49 A) (heavy): 1.97 +/- 0.16 A (1.74..2.32 A) Structure 18 (bb ): 1.11 +/- 0.18 A (0.88..1.46 A) (heavy): 1.97 +/- 0.22 A (1.61..2.47 A) Structure 19 (bb ): 0.99 +/- 0.24 A (0.62..1.67 A) (heavy): 1.80 +/- 0.26 A (1.37..2.54 A) Structure 20 (bb ): 1.06 +/- 0.23 A (0.64..1.58 A) (heavy): 1.87 +/- 0.22 A (1.50..2.37 A) Mean structure (bb ): 0.79 +/- 0.17 A (0.50..1.22 A) (heavy): 1.38 +/- 0.17 A (1.09..1.88 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.37 2.39 0.00 0.00 37 PRO : 2.14 2.20 0.29 0.57 38 ASN : 2.76 3.65 0.45 1.57 39 ALA : 2.69 3.09 0.68 1.13 40 GLU- : 1.70 2.78 0.54 1.96 41 PHE : 1.18 2.21 0.37 1.98 42 ASP- : 1.15 1.58 0.23 0.66 43 PRO : 1.22 1.42 0.14 0.28 44 ASP- : 1.17 1.69 0.13 0.73 45 LEU : 0.78 1.58 0.15 1.21 46 PRO : 0.74 0.86 0.11 0.18 47 GLY : 1.33 1.43 0.14 0.32 48 GLY : 1.31 1.35 0.25 0.31 49 GLY : 1.02 1.32 0.26 0.60 50 LEU : 0.99 1.63 0.21 1.23 51 HIS : 0.57 0.68 0.17 0.35 52 ARG+ : 0.51 2.00 0.07 1.83 53 CYS : 0.49 0.68 0.05 0.39 54 LEU : 0.61 0.89 0.04 0.77 55 ALA : 0.62 0.67 0.06 0.13 56 CYS : 0.55 0.69 0.06 0.20 57 ALA : 0.51 0.57 0.06 0.09 58 ARG+ : 0.42 1.49 0.04 1.44 59 TYR : 0.42 1.38 0.06 1.40 60 PHE : 0.41 0.82 0.08 0.72 61 ILE : 0.53 1.12 0.05 0.97 62 ASP- : 0.56 1.22 0.17 1.00 63 SER : 0.52 0.56 0.12 0.15 64 THR : 0.53 0.65 0.03 0.09 65 ASN : 0.52 0.75 0.04 0.28 66 LEU : 0.48 0.79 0.04 0.95 67 LYS+ : 0.51 1.63 0.03 1.51 68 THR : 0.46 0.61 0.03 0.13 69 HIS : 0.36 0.40 0.05 0.26 70 PHE : 0.30 0.79 0.03 0.71 71 ARG+ : 0.33 1.57 0.02 1.47 72 SER : 0.32 0.40 0.04 0.13 73 LYS+ : 0.40 1.28 0.03 1.12 74 ASP- : 0.42 0.79 0.03 0.57 75 HIS : 0.34 0.38 0.02 0.15 76 LYS+ : 0.37 0.89 0.04 0.77 77 LYS+ : 0.46 1.30 0.06 1.17 78 ARG+ : 0.48 1.62 0.05 1.51 79 LEU : 0.45 0.64 0.03 0.37 80 LYS+ : 0.59 1.41 0.04 1.37 81 GLN : 0.69 1.44 0.05 1.19 82 LEU : 0.96 1.59 0.11 0.87 83 SER : 1.30 1.68 0.42 1.18 84 VAL : 2.14 2.85 0.78 2.25 85 GLU- : 3.56 5.18 0.74 2.41 86 PRO : 4.17 4.46 0.68 1.37 87 TYR : 4.04 4.96 0.47 2.15 88 SER : 3.87 4.43 0.94 2.01 89 GLN : 3.52 4.34 0.52 2.15 90 GLU- : 4.69 5.70 0.54 1.69 91 GLU- : 5.17 6.10 0.52 1.66 92 ALA : 4.68 4.69 0.52 0.89 93 GLU- : 5.12 5.60 0.56 1.57 94 ARG+ : 6.29 7.75 0.62 2.49 95 ALA : 6.30 6.40 0.57 0.70 96 ALA : 6.04 6.32 0.61 0.80 97 GLY : 6.49 6.54 0.80 1.18 98 MET : 6.45 7.36 0.74 2.05 99 GLY : 5.97 6.11 0.91 1.27 100 SER : 5.49 5.71 0.44 0.83 101 TYR : 5.26 6.32 0.32 1.86 102 VAL : 5.75 5.93 0.00 0.00