Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.66 5 6.4 0.44 0 4.3 0.15 0 26.7 4.59 2 1.91 8 7.5 0.36 0 4.1 0.16 0 38.3 4.66 3 1.97 12 7.3 0.44 0 3.7 0.14 1 32.5 5.96 4 2.02 8 6.5 0.53 1 4.3 0.24 0 30.8 4.27 5 2.07 10 7.7 0.52 0 4.3 0.16 0 18.5 3.35 6 2.18 10 6.7 0.51 1 4.5 0.25 0 24.6 3.43 7 2.19 16 7.5 0.43 0 3.4 0.17 2 28.9 5.86 8 2.37 12 8.2 0.60 0 3.9 0.19 1 34.0 5.11 9 2.44 11 7.9 0.59 0 4.5 0.15 0 27.5 4.65 10 2.44 12 7.3 0.53 2 4.9 0.24 0 34.2 4.35 11 2.46 14 7.9 0.34 0 4.8 0.19 1 46.2 6.97 12 2.49 11 8.2 0.51 2 4.8 0.26 0 37.7 4.60 13 2.53 10 8.8 0.64 0 4.2 0.18 0 29.9 4.58 14 2.54 14 8.5 0.43 1 5.1 0.26 1 42.1 5.65 15 2.56 10 7.1 0.52 3 5.9 0.24 2 28.1 5.64 16 2.59 12 7.3 0.37 3 5.1 0.27 0 31.0 3.65 17 2.64 10 7.9 0.52 2 5.7 0.26 0 24.4 3.43 18 2.74 10 8.5 0.56 1 4.2 0.23 1 26.9 5.01 19 2.75 11 8.5 0.47 2 5.8 0.23 1 29.3 5.36 20 2.78 15 8.5 0.65 0 3.8 0.19 1 36.5 6.20 Ave 2.37 11 7.7 0.50 1 4.6 0.21 1 31.4 4.86 +/- 0.30 2 0.7 0.09 1 0.7 0.04 1 6.3 0.97 Min 1.66 5 6.4 0.34 0 3.4 0.14 0 18.5 3.35 Max 2.78 16 8.8 0.65 3 5.9 0.27 2 46.2 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 HIS 51 - HB3 HIS 51 3.83 1 0.02 0.21 * Upper HN ILE 61 - HB ILE 61 3.33 10 0.17 0.25 + + * + + +++ ++ Upper HA SER 63 - HB2 LEU 66 3.79 3 0.08 0.28 +* + Upper HB2 LEU 50 - HN HIS 51 4.26 1 0.03 0.38 * Upper HB2 LEU 54 - HN ALA 55 3.83 1 0.05 0.32 * Upper HN ASN 38 - HB2 ASN 38 3.27 5 0.06 0.27 + + +* + Upper HB VAL 84 - HN GLU- 85 3.64 4 0.10 0.41 + *+ + Upper HB2 HIS 69 - HN PHE 70 3.76 20 0.42 0.60 +++++++*++++++++++++ Upper HA2 GLY 48 - HN LEU 50 4.14 1 0.04 0.32 * Upper HB3 ARG+ 52 - HN CYS 53 3.58 1 0.07 0.24 * Upper HA LEU 66 - HB2 HIS 69 3.67 17 0.23 0.36 +++++++ ++*+++ ++++ Upper HA VAL 84 - HN GLU- 85 2.83 12 0.17 0.39 + ++++ +++++ +* Upper HN VAL 84 - HB VAL 84 3.52 2 0.08 0.31 * + Upper HA ALA 39 - HN GLU- 40 2.65 1 0.06 0.65 * Upper HN ARG+ 71 - HB3 ARG+ 71 3.61 7 0.13 0.36 + + * + ++ + Upper HA LEU 54 - HG LEU 54 3.92 1 0.02 0.31 * Upper HB3 PRO 46 - HB3 TYR 59 7.25 4 0.10 0.26 + + + * Upper HA HIS 51 - HG LEU 66 3.98 2 0.07 0.25 + * Upper HG LEU 66 - HN LYS+ 67 4.69 3 0.05 0.34 + + * Upper HA SER 63 - HG LEU 66 4.57 2 0.03 0.25 +* Upper HA LYS+ 67 - QE PHE 70 4.83 4 0.09 0.35 + + * + Upper HB3 CYS 53 - HG LEU 66 5.50 1 0.03 0.26 * Upper HN ALA 39 - HN GLU- 40 3.39 1 0.02 0.33 * Upper HA SER 88 - HN GLN 89 3.05 2 0.06 0.56 + * Upper HN ASP- 36 - HB2 ASP- 36 3.05 1 0.03 0.36 * Upper HN ASP- 36 - HB3 ASP- 36 3.05 2 0.04 0.40 * + Upper HN ASP- 74 - HB3 ASP- 74 3.21 7 0.10 0.31 ++ + +++ * Upper HN ASN 38 - HB3 ASN 38 3.27 2 0.04 0.25 +* Upper HN ASP- 62 - HN ASN 65 4.04 6 0.14 0.22 +++ + + * Upper HA LEU 50 - HN HIS 51 3.27 1 0.07 0.23 * Upper HB3 LEU 50 - HN HIS 51 4.26 1 0.05 0.32 * Upper HN VAL 84 - HN GLU- 85 3.89 3 0.12 0.43 + * + Upper HA ASN 65 - HN LYS+ 67 4.48 3 0.08 0.23 + * + Upper HA HIS 69 - HN ARG+ 71 3.92 1 0.06 0.23 * Upper HN GLY 49 - HN LEU 50 3.52 2 0.05 0.23 + * Upper HA PRO 46 - HN GLY 49 4.35 1 0.02 0.25 * Upper HA PHE 60 - HN ASP- 62 4.32 3 0.15 0.27 + * + Upper HA TYR 87 - HN SER 88 2.99 2 0.07 0.64 + * Upper HN SER 88 - HN GLN 89 3.98 1 0.07 0.34 * Upper HN HIS 51 - HN ARG+ 52 3.70 7 0.12 0.34 + + + ++ *+ Upper HN ARG+ 71 - HN SER 72 3.08 6 0.13 0.37 + + + + +* Upper HN ASP- 62 - HN SER 63 4.04 6 0.17 0.33 + * + + + + Upper HN ASP- 62 - HB3 ASN 65 3.76 7 0.15 0.27 + + *++ + + Upper HG LEU 54 - HN LEU 82 3.52 1 0.07 0.24 * Upper HG LEU 79 - HN LYS+ 80 4.82 1 0.04 0.29 * Upper HN ARG+ 52 - HG LEU 66 4.17 4 0.11 0.41 +* ++ Upper HN CYS 53 - HG LEU 66 5.07 1 0.02 0.23 * Upper HG3 ARG+ 52 - HN CYS 53 5.22 1 0.02 0.20 * Upper HG LEU 54 - HN ALA 55 5.04 2 0.07 0.24 + * Upper HE1 HIS 69 - HZ PHE 70 4.01 1 0.02 0.24 * Upper HE1 HIS 51 - HB2 SER 63 3.42 1 0.03 0.30 * Upper HB3 CYS 53 - HZ PHE 70 3.33 9 0.16 0.34 + ++ +*+ ++ + Upper HB2 CYS 53 - HZ PHE 60 4.10 1 0.07 0.23 * Upper HA1 GLY 49 - QE TYR 59 5.96 1 0.08 0.31 * Upper HB3 CYS 53 - HZ PHE 60 4.10 1 0.10 0.20 * Upper HN HIS 51 - QB PHE 60 6.38 4 0.14 0.28 + +* + Upper QB TYR 59 - HZ PHE 70 5.70 18 0.34 0.52 ++++*++ +++++++++++ Upper QB LEU 66 - HE1 HIS 69 4.30 7 0.19 0.38 +++ + *+ + VdW N ARG+ 52 - HG2 ARG+ 52 2.30 1 0.04 0.26 * VdW HB3 ARG+ 52 - NE ARG+ 52 2.30 1 0.01 0.23 * VdW HB3 ARG+ 52 - CZ ARG+ 52 2.40 1 0.01 0.22 * VdW C LEU 66 - CD2 LEU 66 2.80 1 0.01 0.26 * VdW HD13 LEU 66 - N LYS+ 67 2.30 1 0.02 0.27 * VdW HD22 LEU 66 - CE2 PHE 70 2.35 1 0.01 0.21 * VdW C HIS 69 - HN ARG+ 71 2.35 1 0.08 0.24 * VdW C PHE 70 - HN SER 72 2.35 5 0.10 0.26 + + + *+ VdW HA PHE 70 - HD2 PHE 70 2.00 1 0.05 0.24 * VdW HA PHE 70 - HD1 PHE 70 2.00 5 0.08 0.26 + + * + + Angle PSI ARG+ 58 142.00 170.00 1 1.55 5.11 * Angle PSI TYR 59 122.00 168.00 5 3.38 5.96 * ++ ++ Angle PHI PHE 60 220.00 256.00 1 2.06 5.13 * Angle PSI PHE 60 142.00 176.00 1 0.74 5.86 * Angle PSI HIS 69 311.00 331.00 3 1.56 6.97 + * + 58 violated distance constraints. 10 violated van der Waals constraints. 5 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.09 +/- 0.19 A (0.81..1.61 A) Average heavy atom RMSD to mean : 1.76 +/- 0.18 A (1.45..2.05 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 0.78 1.09 1.83 1.23 1.98 1.05 1.60 1.79 1.50 1.29 1.74 0.67 1.32 1.75 0.75 2.25 1.52 1.04 1.07 0.87 2 1.49 0.83 1.95 1.33 2.08 1.35 1.50 1.81 1.74 1.17 1.80 1.12 1.26 2.04 1.16 2.34 1.71 1.45 1.32 1.05 3 1.96 1.76 1.83 1.00 1.92 1.22 1.74 1.89 1.69 1.10 1.59 1.36 1.38 1.88 1.26 2.31 1.68 1.35 1.16 1.01 4 2.74 2.97 2.76 1.72 0.51 2.32 1.35 0.70 0.50 1.89 0.52 1.63 1.54 0.83 2.05 1.32 0.98 1.85 2.18 1.04 5 2.23 2.36 1.93 3.03 1.71 1.47 1.96 1.92 1.57 1.49 1.50 1.19 1.38 1.67 1.21 2.31 1.80 1.09 1.30 1.03 6 3.08 3.27 2.92 1.26 3.08 2.48 1.47 0.94 0.78 2.05 0.59 1.79 1.62 0.90 2.19 1.60 1.30 1.93 2.34 1.22 7 1.83 1.98 1.74 3.22 2.54 3.50 2.31 2.41 2.08 1.26 2.21 1.35 1.78 2.11 1.20 2.56 1.91 1.21 0.56 1.38 8 2.46 2.48 2.57 1.99 3.15 2.18 3.09 0.96 1.20 1.96 1.35 1.60 1.62 1.74 1.87 2.13 1.39 2.06 2.27 1.27 9 2.93 3.10 3.06 1.63 3.37 1.88 3.45 1.99 0.81 1.87 0.86 1.61 1.44 1.29 2.09 1.45 1.09 2.05 2.27 1.13 10 2.55 2.82 2.74 1.17 3.02 1.51 3.01 1.95 1.76 1.83 0.72 1.32 1.47 0.83 1.71 1.49 0.82 1.58 1.97 0.84 11 2.25 2.07 1.98 3.14 2.59 3.35 2.05 3.05 3.22 3.21 1.77 1.39 1.28 1.97 1.64 1.94 1.77 1.59 1.10 1.13 12 2.66 2.71 2.33 1.77 2.62 1.70 3.02 2.16 2.13 1.83 2.89 1.60 1.46 0.96 1.97 1.52 1.07 1.79 2.08 0.97 13 1.73 2.12 2.35 2.41 2.12 2.68 2.30 2.59 2.70 2.23 2.61 2.62 1.09 1.56 1.02 2.07 1.48 0.95 1.24 0.81 14 2.28 2.34 2.59 2.73 2.60 2.96 2.66 2.97 2.85 2.62 2.45 2.72 1.94 1.62 1.75 1.85 1.60 1.32 1.58 0.96 15 2.69 2.97 2.73 1.68 2.84 1.73 3.03 2.45 2.31 1.73 3.05 1.65 2.46 2.67 1.95 1.53 1.08 1.50 2.00 1.09 16 1.36 1.78 1.94 2.94 2.08 3.25 1.94 2.70 3.06 2.76 2.42 2.84 2.05 2.61 2.93 2.53 1.80 1.19 1.13 1.19 17 2.97 3.12 3.10 1.93 3.38 2.39 3.32 2.59 2.12 2.09 2.98 2.54 2.63 2.84 2.39 3.23 1.40 2.27 2.40 1.61 18 2.66 2.79 2.68 1.69 3.24 2.07 2.93 2.22 1.96 1.54 2.98 1.98 2.54 2.74 1.87 2.90 2.02 1.68 1.90 0.96 19 1.99 2.29 2.27 3.04 1.93 3.29 2.17 3.19 3.36 2.85 2.55 2.91 1.97 1.92 2.69 2.02 3.23 2.98 1.11 1.06 20 1.98 2.23 2.06 3.18 2.40 3.47 1.70 3.24 3.39 3.14 1.90 3.16 2.21 2.36 3.08 1.89 3.23 3.07 1.98 1.25 mean 1.46 1.68 1.57 1.64 1.95 1.95 1.91 1.83 1.97 1.56 1.96 1.64 1.45 1.80 1.70 1.70 2.05 1.70 1.83 1.92 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.38 +/- 0.44 A (0.67..2.25 A) (heavy): 2.31 +/- 0.50 A (1.36..3.08 A) Structure 2 (bb ): 1.51 +/- 0.43 A (0.78..2.34 A) (heavy): 2.46 +/- 0.52 A (1.49..3.27 A) Structure 3 (bb ): 1.49 +/- 0.39 A (0.83..2.31 A) (heavy): 2.39 +/- 0.44 A (1.74..3.10 A) Structure 4 (bb ): 1.45 +/- 0.60 A (0.50..2.32 A) (heavy): 2.38 +/- 0.70 A (1.17..3.22 A) Structure 5 (bb ): 1.52 +/- 0.34 A (1.00..2.31 A) (heavy): 2.66 +/- 0.48 A (1.93..3.38 A) Structure 6 (bb ): 1.59 +/- 0.60 A (0.51..2.48 A) (heavy): 2.61 +/- 0.74 A (1.26..3.50 A) Structure 7 (bb ): 1.73 +/- 0.58 A (0.56..2.56 A) (heavy): 2.60 +/- 0.62 A (1.70..3.50 A) Structure 8 (bb ): 1.69 +/- 0.37 A (0.96..2.31 A) (heavy): 2.58 +/- 0.43 A (1.95..3.24 A) Structure 9 (bb ): 1.54 +/- 0.53 A (0.70..2.41 A) (heavy): 2.65 +/- 0.63 A (1.63..3.45 A) Structure 10 (bb ): 1.35 +/- 0.47 A (0.50..2.08 A) (heavy): 2.34 +/- 0.63 A (1.17..3.21 A) Structure 11 (bb ): 1.60 +/- 0.33 A (1.10..2.05 A) (heavy): 2.67 +/- 0.47 A (1.90..3.35 A) Structure 12 (bb ): 1.43 +/- 0.50 A (0.52..2.21 A) (heavy): 2.43 +/- 0.48 A (1.65..3.16 A) Structure 13 (bb ): 1.37 +/- 0.33 A (0.67..2.07 A) (heavy): 2.33 +/- 0.29 A (1.73..2.70 A) Structure 14 (bb ): 1.49 +/- 0.20 A (1.09..1.85 A) (heavy): 2.57 +/- 0.30 A (1.92..2.97 A) Structure 15 (bb ): 1.54 +/- 0.43 A (0.83..2.11 A) (heavy): 2.47 +/- 0.50 A (1.65..3.08 A) Structure 16 (bb ): 1.60 +/- 0.48 A (0.75..2.53 A) (heavy): 2.46 +/- 0.56 A (1.36..3.25 A) Structure 17 (bb ): 1.96 +/- 0.42 A (1.32..2.56 A) (heavy): 2.74 +/- 0.48 A (1.93..3.38 A) Structure 18 (bb ): 1.47 +/- 0.33 A (0.82..1.91 A) (heavy): 2.47 +/- 0.52 A (1.54..3.24 A) Structure 19 (bb ): 1.53 +/- 0.39 A (0.95..2.27 A) (heavy): 2.56 +/- 0.53 A (1.92..3.36 A) Structure 20 (bb ): 1.63 +/- 0.56 A (0.56..2.40 A) (heavy): 2.61 +/- 0.62 A (1.70..3.47 A) Mean structure (bb ): 1.09 +/- 0.19 A (0.81..1.61 A) (heavy): 1.76 +/- 0.18 A (1.45..2.05 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.57 2.64 0.00 0.00 37 PRO : 2.12 2.09 0.21 0.40 38 ASN : 2.58 3.29 0.40 1.45 39 ALA : 2.30 2.58 0.55 0.89 40 GLU- : 1.76 2.93 0.41 1.89 41 PHE : 1.46 2.98 0.34 2.19 42 ASP- : 1.14 1.46 0.21 0.66 43 PRO : 1.53 1.78 0.16 0.29 44 ASP- : 1.34 2.05 0.14 0.78 45 LEU : 0.83 1.63 0.14 1.20 46 PRO : 0.96 1.00 0.11 0.16 47 GLY : 1.56 1.68 0.14 0.27 48 GLY : 1.26 1.25 0.16 0.20 49 GLY : 0.89 1.15 0.23 0.57 50 LEU : 0.98 1.52 0.16 0.95 51 HIS : 0.81 1.77 0.15 1.16 52 ARG+ : 0.62 1.82 0.09 1.67 53 CYS : 0.54 0.58 0.06 0.18 54 LEU : 0.69 0.93 0.04 0.55 55 ALA : 0.70 0.73 0.04 0.06 56 CYS : 0.57 0.66 0.05 0.19 57 ALA : 0.59 0.63 0.04 0.08 58 ARG+ : 0.44 1.66 0.05 1.54 59 TYR : 0.42 1.00 0.06 0.83 60 PHE : 0.58 0.87 0.08 0.72 61 ILE : 1.14 1.46 0.10 0.53 62 ASP- : 1.31 1.84 0.27 0.85 63 SER : 1.16 1.28 0.09 0.23 64 THR : 0.78 0.87 0.05 0.17 65 ASN : 0.55 0.81 0.06 0.18 66 LEU : 0.49 0.88 0.05 0.85 67 LYS+ : 0.86 1.54 0.06 0.86 68 THR : 0.87 0.95 0.04 0.16 69 HIS : 1.07 0.99 0.07 0.32 70 PHE : 1.53 1.60 0.19 0.95 71 ARG+ : 1.44 3.32 0.13 2.17 72 SER : 0.77 0.75 0.12 0.20 73 LYS+ : 1.47 2.52 0.13 1.39 74 ASP- : 1.41 2.18 0.12 1.11 75 HIS : 0.64 0.86 0.11 0.66 76 LYS+ : 0.91 1.53 0.10 1.27 77 LYS+ : 1.18 2.28 0.08 1.07 78 ARG+ : 0.87 1.52 0.08 1.46 79 LEU : 0.77 1.11 0.06 0.59 80 LYS+ : 0.94 1.75 0.06 1.16 81 GLN : 0.84 1.81 0.07 1.30 82 LEU : 1.10 1.81 0.13 0.86 83 SER : 1.64 2.01 0.42 1.11 84 VAL : 2.45 3.21 0.72 2.02 85 GLU- : 3.22 4.66 0.67 2.66 86 PRO : 3.97 4.46 0.68 1.32 87 TYR : 3.66 4.98 0.45 2.68 88 SER : 3.55 3.86 0.61 1.26 89 GLN : 3.82 4.35 0.41 1.72 90 GLU- : 5.36 6.26 0.57 1.70 91 GLU- : 5.85 6.21 0.42 1.31 92 ALA : 6.08 6.21 0.55 0.86 93 GLU- : 7.05 7.42 0.60 1.76 94 ARG+ : 8.47 9.79 0.74 2.54 95 ALA : 9.09 9.29 0.64 0.88 96 ALA : 9.17 9.53 0.58 0.82 97 GLY : 9.43 9.42 0.82 1.16 98 MET : 9.11 9.72 0.79 1.95 99 GLY : 8.10 8.13 0.89 1.34 100 SER : 7.32 7.52 0.68 1.32 101 TYR : 6.70 7.53 0.41 2.63 102 VAL : 6.78 6.93 0.00 0.00