Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.95 4 4.9 0.31 0 2.6 0.11 0 19.1 2.58 2 1.11 6 5.8 0.31 0 2.6 0.11 0 15.7 2.06 3 1.13 5 5.6 0.38 0 2.6 0.12 0 10.0 1.58 4 1.15 5 5.2 0.41 0 2.5 0.12 0 16.8 3.72 5 1.15 5 5.2 0.35 0 2.4 0.19 1 15.1 6.97 6 1.18 6 6.1 0.39 0 2.7 0.12 0 11.4 1.96 7 1.26 4 4.9 0.37 0 2.8 0.18 1 16.4 6.30 8 1.27 5 5.6 0.52 0 2.9 0.12 0 12.3 1.66 9 1.29 4 5.6 0.51 0 2.8 0.11 0 13.1 1.49 10 1.30 7 5.9 0.43 0 2.4 0.15 0 20.8 2.69 11 1.33 6 6.2 0.34 0 3.0 0.12 0 13.5 1.96 12 1.33 3 5.6 0.57 0 2.7 0.10 0 23.0 2.92 13 1.33 7 5.4 0.53 0 2.2 0.11 0 12.2 2.02 14 1.37 5 6.1 0.36 0 3.1 0.14 0 18.2 3.13 15 1.40 4 5.6 0.41 0 2.8 0.17 1 28.4 6.82 16 1.44 4 5.8 0.42 0 3.0 0.18 1 25.6 6.87 17 1.50 10 6.4 0.36 0 3.2 0.15 0 14.5 3.18 18 1.51 7 6.4 0.43 0 2.9 0.15 0 22.0 4.42 19 1.54 6 5.7 0.45 0 2.8 0.16 0 20.1 3.63 20 1.56 9 6.7 0.41 0 3.3 0.18 0 11.7 1.57 Ave 1.31 6 5.7 0.41 0 2.8 0.14 0 17.0 3.38 +/- 0.16 2 0.5 0.07 0 0.3 0.03 0 4.9 1.86 Min 0.95 3 4.9 0.31 0 2.2 0.10 0 10.0 1.49 Max 1.56 10 6.7 0.57 0 3.3 0.19 1 28.4 6.97 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 ASN 38 - HB2 ASN 38 3.27 4 0.05 0.26 *+ ++ Upper HB VAL 84 - HN GLU- 85 3.64 2 0.07 0.26 + * Upper HA LEU 50 - HN HIS 51 3.27 2 0.09 0.36 + * Upper HA VAL 84 - HN GLU- 85 2.83 10 0.18 0.57 ++ +++ ++* + + Upper HN VAL 84 - HB VAL 84 3.52 2 0.07 0.29 * + Upper HN ARG+ 71 - HB3 ARG+ 71 3.61 15 0.24 0.36 ++++ + ++++++* ++ + Upper HA HIS 51 - HG LEU 66 3.98 1 0.07 0.22 * Upper HA SER 88 - HN GLN 89 3.05 2 0.06 0.51 * + Upper HN ASP- 36 - HB3 ASP- 36 3.05 1 0.02 0.35 * Upper HN ASP- 74 - HB3 ASP- 74 3.21 1 0.01 0.26 * Upper HN ILE 61 - HB ILE 61 3.33 9 0.15 0.26 +++ +* ++ + + Upper HN VAL 84 - HN GLU- 85 3.89 9 0.18 0.42 ++ ++ + ++ +* Upper HN LEU 50 - HN HIS 51 3.33 1 0.02 0.21 * Upper HA ARG+ 71 - HN SER 72 3.05 1 0.02 0.45 * Upper HN ARG+ 52 - HB3 ARG+ 52 3.64 1 0.06 0.20 * Upper HB2 ARG+ 52 - HN CYS 53 3.58 1 0.04 0.27 * Upper HN ASP- 62 - HB2 ASN 65 3.76 1 0.02 0.43 * Upper HA PHE 60 - HN ASP- 62 4.32 1 0.06 0.33 * Upper HA TYR 87 - HN SER 88 2.99 4 0.10 0.53 + + * + Upper HN HIS 51 - HN ARG+ 52 3.70 1 0.06 0.20 * Upper HN ASP- 62 - HN SER 63 4.04 2 0.13 0.21 + * Upper HE1 HIS 51 - HB3 SER 63 3.42 1 0.06 0.21 * Upper HB3 CYS 53 - HZ PHE 70 3.33 4 0.15 0.28 + ++ * Upper QB LEU 66 - HE1 HIS 69 4.30 16 0.27 0.39 ++ ++ ++ ++ +++*++++ Upper QB HIS 69 - HZ PHE 70 5.70 20 0.32 0.38 ++++++++++++++++++*+ Angle PSI THR 68 309.00 329.00 4 1.97 6.97 * + ++ 25 violated distance constraints. 0 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.97 +/- 0.32 A (0.41..1.66 A) Average heavy atom RMSD to mean : 1.54 +/- 0.30 A (1.09..2.10 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 1.07 1.10 1.06 1.37 1.65 1.43 1.16 0.87 1.61 2.01 0.95 1.49 1.38 1.16 1.05 1.57 0.88 1.67 1.09 0.80 2 1.91 1.24 1.08 1.15 1.86 1.23 1.00 1.10 1.60 2.09 0.86 1.32 1.54 1.36 1.07 1.48 0.87 1.37 1.44 0.82 3 2.09 2.41 0.90 1.40 2.36 1.23 0.96 0.74 1.69 2.42 1.01 0.88 1.29 0.89 0.75 2.00 1.28 1.73 1.43 0.94 4 2.05 2.31 1.82 1.14 2.19 1.00 0.92 0.71 1.88 2.13 0.77 0.87 1.17 0.90 0.49 1.85 1.27 1.61 1.40 0.78 5 2.06 2.21 1.97 1.69 1.99 0.65 0.81 1.23 1.67 1.70 0.89 1.24 1.10 0.98 1.15 1.67 1.53 1.49 1.50 0.82 6 2.26 2.43 2.74 2.65 2.42 2.26 2.10 2.07 1.74 1.78 1.78 2.62 2.12 2.19 2.24 1.17 1.67 2.14 1.50 1.66 7 2.22 2.09 2.23 2.00 1.57 2.86 0.76 1.18 1.77 1.96 0.93 0.93 1.14 0.86 0.98 1.84 1.64 1.67 1.57 0.89 8 1.97 1.98 2.04 1.92 1.69 2.72 1.44 0.97 1.59 2.05 0.82 1.06 1.20 0.84 0.95 1.76 1.26 1.46 1.39 0.72 9 1.73 1.93 1.65 1.82 1.95 2.59 1.91 1.70 1.70 1.96 0.66 1.06 1.04 0.72 0.53 1.77 1.18 1.53 1.29 0.67 10 2.67 2.49 2.60 2.75 2.63 2.79 2.83 2.74 2.55 1.96 1.55 2.06 1.62 1.58 1.77 1.59 1.68 1.87 1.02 1.30 11 2.54 2.80 2.99 2.73 2.37 2.74 2.60 2.64 2.43 2.55 1.70 2.37 1.50 1.84 2.07 1.71 2.24 1.94 1.75 1.63 12 1.80 2.10 1.78 1.60 1.52 2.42 1.68 1.79 1.51 2.60 2.35 1.10 0.99 0.85 0.68 1.35 1.11 1.39 1.12 0.41 13 2.06 2.15 1.64 1.65 1.84 3.00 1.94 1.96 1.73 2.58 2.72 1.74 1.30 1.00 0.78 2.06 1.58 1.69 1.83 1.09 14 2.20 2.66 1.99 1.90 1.87 2.88 2.25 2.25 1.93 2.30 2.10 1.80 1.80 0.71 1.11 1.80 1.76 1.55 1.32 0.89 15 1.96 2.36 1.79 1.84 1.69 2.83 1.54 1.77 1.51 2.47 2.38 1.75 1.86 1.75 0.76 1.86 1.53 1.65 1.31 0.73 16 1.99 2.23 1.56 1.31 1.76 2.67 2.05 2.02 1.53 2.62 2.56 1.54 1.45 1.91 1.77 1.84 1.31 1.63 1.38 0.73 17 2.23 2.12 2.75 2.69 2.51 2.04 2.67 2.71 2.60 2.61 2.56 2.25 2.62 2.72 2.74 2.62 1.36 1.87 1.34 1.30 18 1.70 1.96 2.13 2.00 2.06 2.22 2.46 2.19 2.08 2.54 2.90 2.02 2.10 2.43 2.31 2.17 2.19 1.66 1.36 1.00 19 2.52 2.49 2.86 2.70 2.67 3.10 2.78 2.50 2.40 2.76 2.56 2.49 2.49 2.51 2.76 2.69 2.95 2.75 1.86 1.29 20 2.21 2.46 2.16 2.12 2.12 2.39 2.39 2.33 2.07 2.06 2.48 1.91 2.40 2.05 2.00 2.06 2.35 2.27 2.97 0.96 mean 1.36 1.58 1.48 1.36 1.26 2.03 1.50 1.41 1.18 1.98 1.98 1.09 1.37 1.46 1.32 1.28 1.91 1.54 2.10 1.56 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.29 +/- 0.31 A (0.87..2.01 A) (heavy): 2.11 +/- 0.26 A (1.70..2.67 A) Structure 2 (bb ): 1.30 +/- 0.32 A (0.86..2.09 A) (heavy): 2.27 +/- 0.25 A (1.91..2.80 A) Structure 3 (bb ): 1.33 +/- 0.51 A (0.74..2.42 A) (heavy): 2.17 +/- 0.44 A (1.56..2.99 A) Structure 4 (bb ): 1.23 +/- 0.49 A (0.49..2.19 A) (heavy): 2.08 +/- 0.44 A (1.31..2.75 A) Structure 5 (bb ): 1.30 +/- 0.34 A (0.65..1.99 A) (heavy): 2.03 +/- 0.36 A (1.52..2.67 A) Structure 6 (bb ): 1.97 +/- 0.34 A (1.17..2.62 A) (heavy): 2.62 +/- 0.28 A (2.04..3.10 A) Structure 7 (bb ): 1.32 +/- 0.45 A (0.65..2.26 A) (heavy): 2.18 +/- 0.45 A (1.44..2.86 A) Structure 8 (bb ): 1.21 +/- 0.41 A (0.76..2.10 A) (heavy): 2.12 +/- 0.39 A (1.44..2.74 A) Structure 9 (bb ): 1.17 +/- 0.45 A (0.53..2.07 A) (heavy): 1.98 +/- 0.37 A (1.51..2.60 A) Structure 10 (bb ): 1.68 +/- 0.21 A (1.02..2.06 A) (heavy): 2.59 +/- 0.18 A (2.06..2.83 A) Structure 11 (bb ): 1.96 +/- 0.24 A (1.50..2.42 A) (heavy): 2.58 +/- 0.21 A (2.10..2.99 A) Structure 12 (bb ): 1.08 +/- 0.33 A (0.66..1.78 A) (heavy): 1.93 +/- 0.34 A (1.51..2.60 A) Structure 13 (bb ): 1.43 +/- 0.54 A (0.78..2.62 A) (heavy): 2.09 +/- 0.43 A (1.45..3.00 A) Structure 14 (bb ): 1.35 +/- 0.33 A (0.71..2.12 A) (heavy): 2.17 +/- 0.34 A (1.75..2.88 A) Structure 15 (bb ): 1.21 +/- 0.45 A (0.71..2.19 A) (heavy): 2.06 +/- 0.42 A (1.51..2.83 A) Structure 16 (bb ): 1.19 +/- 0.51 A (0.49..2.24 A) (heavy): 2.03 +/- 0.45 A (1.31..2.69 A) Structure 17 (bb ): 1.68 +/- 0.24 A (1.17..2.06 A) (heavy): 2.52 +/- 0.25 A (2.04..2.95 A) Structure 18 (bb ): 1.43 +/- 0.33 A (0.87..2.24 A) (heavy): 2.24 +/- 0.28 A (1.70..2.90 A) Structure 19 (bb ): 1.67 +/- 0.20 A (1.37..2.14 A) (heavy): 2.68 +/- 0.19 A (2.40..3.10 A) Structure 20 (bb ): 1.42 +/- 0.23 A (1.02..1.86 A) (heavy): 2.25 +/- 0.24 A (1.91..2.97 A) Mean structure (bb ): 0.97 +/- 0.32 A (0.41..1.66 A) (heavy): 1.54 +/- 0.30 A (1.09..2.10 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.41 2.48 0.00 0.00 37 PRO : 2.37 2.41 0.25 0.54 38 ASN : 3.10 3.98 0.52 1.62 39 ALA : 2.92 3.26 0.57 0.87 40 GLU- : 1.90 2.72 0.43 1.90 41 PHE : 1.54 2.65 0.27 1.96 42 ASP- : 1.48 2.00 0.29 0.75 43 PRO : 1.65 1.92 0.18 0.33 44 ASP- : 1.48 1.97 0.14 0.76 45 LEU : 0.92 1.60 0.15 1.12 46 PRO : 1.04 1.05 0.13 0.21 47 GLY : 1.77 1.86 0.16 0.28 48 GLY : 1.49 1.49 0.16 0.19 49 GLY : 0.98 1.21 0.23 0.55 50 LEU : 1.01 1.67 0.18 1.20 51 HIS : 0.77 1.25 0.16 0.84 52 ARG+ : 0.65 1.74 0.10 1.53 53 CYS : 0.57 0.68 0.06 0.28 54 LEU : 0.64 1.03 0.03 0.90 55 ALA : 0.69 0.72 0.03 0.06 56 CYS : 0.59 0.64 0.03 0.20 57 ALA : 0.57 0.60 0.04 0.07 58 ARG+ : 0.46 1.49 0.04 1.33 59 TYR : 0.43 2.12 0.05 2.00 60 PHE : 0.47 0.86 0.07 0.75 61 ILE : 0.65 1.10 0.09 0.77 62 ASP- : 0.88 1.46 0.31 0.88 63 SER : 0.81 1.02 0.10 0.35 64 THR : 0.75 0.84 0.02 0.09 65 ASN : 0.56 0.84 0.03 0.45 66 LEU : 0.40 0.45 0.03 0.08 67 LYS+ : 0.46 1.00 0.02 0.94 68 THR : 0.56 0.66 0.03 0.08 69 HIS : 0.50 0.51 0.03 0.13 70 PHE : 0.52 0.91 0.04 0.72 71 ARG+ : 0.68 2.22 0.05 1.88 72 SER : 0.55 0.58 0.07 0.13 73 LYS+ : 0.80 1.70 0.04 1.40 74 ASP- : 0.76 1.18 0.04 0.68 75 HIS : 0.49 0.69 0.04 0.28 76 LYS+ : 0.53 1.21 0.04 1.04 77 LYS+ : 0.58 1.28 0.03 1.01 78 ARG+ : 0.53 1.35 0.05 1.24 79 LEU : 0.69 1.22 0.06 0.66 80 LYS+ : 0.79 1.59 0.05 1.35 81 GLN : 0.72 1.67 0.05 1.29 82 LEU : 0.89 1.60 0.14 0.95 83 SER : 1.46 1.98 0.50 1.33 84 VAL : 2.64 3.34 0.73 2.03 85 GLU- : 4.01 5.44 0.71 2.11 86 PRO : 4.39 4.71 0.68 1.29 87 TYR : 3.73 4.90 0.52 2.15 88 SER : 3.03 3.39 0.62 1.26 89 GLN : 2.87 3.59 0.38 1.67 90 GLU- : 4.09 4.84 0.33 1.49 91 GLU- : 4.72 5.03 0.32 1.37 92 ALA : 4.59 4.64 0.34 0.70 93 GLU- : 5.09 5.29 0.51 1.51 94 ARG+ : 6.00 6.86 0.56 2.34 95 ALA : 6.24 6.37 0.47 0.64 96 ALA : 6.41 6.56 0.53 0.74 97 GLY : 6.81 6.77 0.70 1.06 98 MET : 6.84 7.51 0.75 2.28 99 GLY : 6.46 6.46 1.00 1.23 100 SER : 5.90 6.16 0.60 1.13 101 TYR : 5.79 6.79 0.53 2.51 102 VAL : 6.60 6.83 0.00 0.00