Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.82 4 3.7 0.32 0 0.3 0.11 0 2.0 0.20 0 23.5 4.74 2 1.84 4 4.6 0.33 0 0.4 0.11 0 1.9 0.12 0 35.8 4.57 3 1.90 5 5.1 0.31 0 0.4 0.10 0 1.8 0.10 0 30.0 4.86 4 1.98 5 5.1 0.35 0 0.4 0.10 0 2.5 0.17 0 26.5 3.09 5 1.99 4 4.2 0.37 0 0.3 0.12 0 2.2 0.20 1 22.2 5.24 6 2.07 4 4.8 0.49 0 0.3 0.11 1 2.0 0.22 1 25.8 5.41 7 2.07 7 4.7 0.38 0 0.4 0.11 0 2.3 0.11 1 32.0 5.01 8 2.08 5 5.0 0.48 0 0.4 0.11 0 1.8 0.15 0 25.4 4.60 9 2.10 3 4.6 0.49 0 0.4 0.10 0 2.3 0.12 2 33.5 5.65 10 2.17 7 5.2 0.33 0 0.3 0.10 0 1.9 0.19 0 21.7 4.34 11 2.19 2 4.2 0.34 0 0.3 0.11 1 3.5 0.23 1 24.6 5.58 12 2.22 6 5.2 0.37 0 0.3 0.11 0 2.6 0.19 1 27.1 6.01 13 2.24 8 4.7 0.33 0 0.3 0.11 0 2.6 0.20 1 24.8 5.11 14 2.27 5 5.4 0.48 0 0.4 0.11 0 2.2 0.16 0 25.5 4.95 15 2.30 5 4.1 0.33 0 0.4 0.10 0 2.9 0.17 1 36.7 6.61 16 2.31 6 5.5 0.37 0 0.4 0.12 0 2.8 0.19 0 16.6 3.12 17 2.31 5 5.1 0.33 0 0.3 0.11 1 3.0 0.27 1 24.0 5.69 18 2.32 6 4.3 0.43 0 0.3 0.12 0 3.2 0.18 0 21.7 4.60 19 2.32 6 4.5 0.41 0 0.3 0.12 0 3.0 0.19 1 29.6 5.73 20 2.32 6 4.9 0.47 0 0.3 0.11 1 1.9 0.21 1 19.8 5.30 Ave 2.14 5 4.7 0.39 0 0.3 0.11 0 2.4 0.18 1 26.3 5.01 +/- 0.16 1 0.5 0.06 0 0.0 0.01 0 0.5 0.04 1 5.1 0.83 Min 1.82 2 3.7 0.31 0 0.3 0.10 0 1.8 0.10 0 16.6 3.09 Max 2.32 8 5.5 0.49 0 0.4 0.12 1 3.5 0.27 2 36.7 6.61 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 ILE 61 - HB ILE 61 3.33 1 0.10 0.24 * Upper HB3 LEU 54 - HN ALA 55 3.83 2 0.03 0.22 * + Upper HB3 LEU 79 - HN LYS+ 80 3.79 2 0.04 0.30 *+ Upper HB2 LEU 54 - HN ALA 55 3.83 3 0.05 0.25 * + + Upper HB3 CYSZ 56 - HN ALA 57 4.26 1 0.03 0.27 * Upper HN TYR 59 - HB3 TYR 59 3.39 2 0.08 0.20 * + Upper HA ALA 39 - HN GLU- 40 2.65 4 0.11 0.49 +* + + Upper HG LEU 66 - HN LYS+ 67 4.69 4 0.15 0.41 + + + * Upper HB2 HIS 69 - HZ PHE 70 5.50 19 0.29 0.37 +++ +++++++*++++++++ Upper HB2 HIS 51 - HG LEU 66 4.69 2 0.04 0.27 * + Upper HB3 CYS- 53 - HG LEU 66 5.50 1 0.10 0.22 * Upper HA GLN 89 - QB ALA 92 4.57 1 0.02 0.43 * Upper HN ALA 39 - HN GLU- 40 3.61 4 0.08 0.38 ++ + * Upper HA SER 88 - HN GLN 89 3.24 3 0.05 0.32 + + * Upper HN TYR 101 - HB3 TYR 101 3.42 1 0.01 0.26 * Upper HN GLU- 40 - HB3 GLU- 40 3.14 4 0.12 0.37 + + + * Upper HN LEU 50 - HN HIS 51 3.52 1 0.03 0.21 * Upper HB3 LEU 50 - HN HIS 51 4.26 1 0.02 0.28 * Upper HN VAL 84 - HB VAL 84 3.52 1 0.07 0.33 * Upper HN VAL 84 - HN GLU- 85 4.10 4 0.10 0.24 + + +* Upper HA VAL 84 - HN GLU- 85 2.99 2 0.04 0.25 * + Upper HB VAL 84 - HN GLU- 85 3.64 1 0.06 0.21 * Upper HA GLU- 40 - HN PHE 41 2.90 3 0.04 0.28 + + * Upper HN HIS 51 - HN ARG+ 52 3.92 1 0.04 0.22 * Upper HN GLU- 40 - HB2 GLU- 40 3.14 3 0.08 0.38 + * + Upper HA HIS 75 - HN LEU 79 3.89 2 0.09 0.33 + * Upper HG LEU 45 - HN LEU 50 4.35 1 0.03 0.23 * Upper HG3 PRO 43 - HN ASP- 44 5.19 2 0.03 0.37 + * Upper HB3 CYSZ 56 - HE1 HIS 69 3.73 1 0.04 0.28 * Upper HD2 HIS 69 - HZ PHE 70 3.61 10 0.20 0.49 + +* + ++ ++++ Upper HB3 CYS- 53 - HZ PHE 70 3.33 9 0.20 0.28 + + ++++ ++ * Upper HB3 HIS 51 - HD2 HIS 51 3.30 3 0.10 0.22 * ++ Upper HA PHE 70 - HD2 HIS 75 3.05 1 0.07 0.21 * Upper ZN CYSZ 56 - NE2 HIS 69 2.00 1 0.19 0.20 * Upper QB PHE 70 - HD2 HIS 75 3.62 1 0.09 0.23 * Upper HN GLU- 90 - QG GLU- 93 4.89 1 0.01 0.21 * VdW O ASP- 44 - C LEU 45 2.60 1 0.02 0.27 * VdW HD2 HIS 69 - HE2 PHE 70 2.00 1 0.04 0.22 * VdW HD2 PHE 70 - HD2 HIS 75 2.00 1 0.08 0.23 * VdW HD1 PHE 70 - HD2 HIS 75 2.00 1 0.05 0.21 * Angle PHI LYS+ 67 285.00 305.00 2 2.64 5.73 + * Angle PSI LYS+ 73 314.00 334.00 9 4.73 6.61 +++ + ++ * + + Angle PHI ASP- 74 285.00 305.00 1 3.27 5.13 * 36 violated distance constraints. 4 violated van der Waals constraints. 3 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.45 +/- 0.13 A (0.28..0.81 A) Average heavy atom RMSD to mean : 1.23 +/- 0.13 A (0.99..1.44 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 0.43 0.39 0.52 0.34 0.58 0.56 0.53 0.34 0.58 0.37 0.56 0.62 0.59 0.94 0.50 0.56 0.75 0.49 0.61 0.28 2 1.85 0.18 0.74 0.57 0.71 0.68 0.44 0.49 0.73 0.43 0.71 0.76 0.55 1.05 0.60 0.74 0.71 0.73 0.71 0.43 3 1.78 1.19 0.67 0.52 0.68 0.68 0.52 0.45 0.67 0.42 0.68 0.77 0.56 1.02 0.60 0.69 0.77 0.69 0.70 0.41 4 1.76 1.56 1.69 0.46 0.44 0.62 0.83 0.65 0.62 0.64 0.60 0.67 0.84 0.81 0.51 0.46 0.93 0.38 0.55 0.42 5 1.77 1.51 1.78 1.54 0.43 0.68 0.72 0.47 0.48 0.46 0.51 0.59 0.69 0.85 0.53 0.57 0.95 0.53 0.68 0.35 6 1.58 1.97 1.88 1.57 1.91 0.70 0.83 0.71 0.50 0.61 0.49 0.56 0.82 0.72 0.48 0.53 1.01 0.56 0.65 0.42 7 1.67 1.85 2.11 1.76 1.88 2.10 0.60 0.59 0.86 0.63 0.76 0.71 0.69 1.00 0.48 0.67 0.62 0.57 0.68 0.47 8 1.37 1.81 1.92 1.94 1.94 1.97 1.52 0.54 0.88 0.54 0.68 0.66 0.63 1.14 0.61 0.80 0.66 0.74 0.77 0.51 9 2.01 1.71 1.88 1.74 1.98 1.96 1.74 1.81 0.63 0.34 0.65 0.64 0.42 0.98 0.55 0.61 0.81 0.57 0.63 0.35 10 1.82 1.57 1.59 1.52 1.73 1.72 2.11 1.92 1.83 0.54 0.49 0.53 0.75 0.76 0.63 0.56 1.19 0.62 0.66 0.48 11 1.92 1.67 1.64 1.97 2.05 2.09 2.28 1.88 1.66 1.75 0.60 0.58 0.38 1.02 0.51 0.49 0.81 0.53 0.53 0.30 12 1.62 1.68 1.87 1.68 1.53 1.97 1.76 1.45 1.99 1.63 1.90 0.40 0.85 0.81 0.64 0.61 1.11 0.63 0.76 0.47 13 2.10 1.95 2.14 1.91 2.15 1.86 2.12 1.88 1.45 1.62 1.60 1.86 0.74 0.86 0.54 0.64 1.08 0.63 0.71 0.47 14 1.81 1.92 2.06 2.14 1.93 2.24 1.86 1.67 1.52 2.06 1.67 2.01 1.86 1.13 0.60 0.70 0.81 0.73 0.64 0.51 15 1.73 1.79 1.85 1.70 1.80 1.53 2.10 1.96 2.04 1.81 2.13 1.92 2.05 2.20 0.87 0.96 1.33 0.88 0.96 0.81 16 1.58 1.52 1.63 1.37 1.90 1.46 1.74 1.53 1.70 1.63 1.62 1.64 1.67 1.94 1.64 0.57 0.75 0.48 0.54 0.33 17 1.67 1.44 1.53 1.25 1.58 1.63 1.86 1.78 1.69 1.56 1.56 1.64 1.89 2.02 1.69 1.27 0.94 0.35 0.33 0.41 18 1.64 1.50 1.71 1.62 1.94 1.95 1.76 1.76 1.87 2.01 2.00 2.06 2.17 1.97 1.88 1.49 1.74 0.83 0.81 0.75 19 1.76 1.62 1.80 1.33 1.61 1.71 1.72 1.84 1.70 1.54 1.98 1.74 1.81 2.07 1.77 1.46 1.29 1.68 0.36 0.37 20 1.58 1.72 1.82 1.73 1.55 1.90 1.71 1.63 1.95 1.51 2.12 1.67 2.02 1.75 1.97 1.86 1.64 1.82 1.47 0.44 mean 1.17 1.09 1.24 1.09 1.26 1.32 1.37 1.22 1.26 1.17 1.36 1.22 1.40 1.44 1.36 0.99 1.00 1.29 1.09 1.20 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.54 +/- 0.14 A (0.34..0.94 A) (heavy): 1.74 +/- 0.17 A (1.37..2.10 A) Structure 2 (bb ): 0.63 +/- 0.19 A (0.18..1.05 A) (heavy): 1.68 +/- 0.20 A (1.19..1.97 A) Structure 3 (bb ): 0.61 +/- 0.18 A (0.18..1.02 A) (heavy): 1.78 +/- 0.22 A (1.19..2.14 A) Structure 4 (bb ): 0.63 +/- 0.15 A (0.38..0.93 A) (heavy): 1.67 +/- 0.23 A (1.25..2.14 A) Structure 5 (bb ): 0.58 +/- 0.15 A (0.34..0.95 A) (heavy): 1.79 +/- 0.19 A (1.51..2.15 A) Structure 6 (bb ): 0.63 +/- 0.15 A (0.43..1.01 A) (heavy): 1.84 +/- 0.22 A (1.46..2.24 A) Structure 7 (bb ): 0.67 +/- 0.11 A (0.48..1.00 A) (heavy): 1.88 +/- 0.20 A (1.52..2.28 A) Structure 8 (bb ): 0.69 +/- 0.16 A (0.44..1.14 A) (heavy): 1.77 +/- 0.19 A (1.37..1.97 A) Structure 9 (bb ): 0.58 +/- 0.15 A (0.34..0.98 A) (heavy): 1.80 +/- 0.17 A (1.45..2.04 A) Structure 10 (bb ): 0.67 +/- 0.17 A (0.48..1.19 A) (heavy): 1.73 +/- 0.19 A (1.51..2.11 A) Structure 11 (bb ): 0.55 +/- 0.16 A (0.34..1.02 A) (heavy): 1.87 +/- 0.22 A (1.56..2.28 A) Structure 12 (bb ): 0.66 +/- 0.16 A (0.40..1.11 A) (heavy): 1.77 +/- 0.18 A (1.45..2.06 A) Structure 13 (bb ): 0.67 +/- 0.14 A (0.40..1.08 A) (heavy): 1.90 +/- 0.21 A (1.45..2.17 A) Structure 14 (bb ): 0.69 +/- 0.17 A (0.38..1.13 A) (heavy): 1.93 +/- 0.19 A (1.52..2.24 A) Structure 15 (bb ): 0.95 +/- 0.15 A (0.72..1.33 A) (heavy): 1.87 +/- 0.18 A (1.53..2.20 A) Structure 16 (bb ): 0.58 +/- 0.10 A (0.48..0.87 A) (heavy): 1.61 +/- 0.17 A (1.27..1.94 A) Structure 17 (bb ): 0.62 +/- 0.17 A (0.33..0.96 A) (heavy): 1.62 +/- 0.21 A (1.25..2.02 A) Structure 18 (bb ): 0.89 +/- 0.19 A (0.62..1.33 A) (heavy): 1.82 +/- 0.19 A (1.49..2.17 A) Structure 19 (bb ): 0.59 +/- 0.15 A (0.35..0.88 A) (heavy): 1.68 +/- 0.20 A (1.29..2.07 A) Structure 20 (bb ): 0.65 +/- 0.15 A (0.33..0.96 A) (heavy): 1.76 +/- 0.18 A (1.47..2.12 A) Mean structure (bb ): 0.45 +/- 0.13 A (0.28..0.81 A) (heavy): 1.23 +/- 0.13 A (0.99..1.44 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.39 2.66 0.00 0.00 37 PRO : 2.27 2.45 0.33 0.58 38 ASN : 3.01 3.94 0.56 1.50 39 ALA : 3.08 3.42 0.59 1.21 40 GLU- : 2.35 3.21 0.51 1.94 41 PHE : 1.94 2.40 0.30 1.88 42 ASP- : 1.96 2.60 0.20 1.05 43 PRO : 2.28 2.57 0.24 0.48 44 ASP- : 2.24 2.87 0.23 1.11 45 LEU : 1.74 2.33 0.21 1.31 46 PRO : 1.56 1.47 0.13 0.22 47 GLY : 2.18 2.18 0.17 0.35 48 GLY : 1.93 1.88 0.31 0.36 49 GLY : 1.03 1.24 0.33 0.64 50 LEU : 0.83 1.63 0.27 1.15 51 HIS : 0.45 0.59 0.21 0.43 52 ARG+ : 0.33 2.39 0.08 2.33 53 CYS- : 0.30 0.31 0.05 0.11 54 LEU : 0.37 1.02 0.02 0.92 55 ALA : 0.39 0.42 0.03 0.06 56 CYSZ : 0.36 0.42 0.09 0.22 57 ALA : 0.36 0.42 0.09 0.13 58 ARG+ : 0.29 1.72 0.10 1.75 59 TYR : 0.32 2.05 0.08 1.97 60 PHE : 0.35 0.85 0.10 0.71 61 ILE : 0.46 1.02 0.07 0.87 62 ASP- : 0.49 1.26 0.10 1.10 63 SER : 0.48 0.57 0.07 0.14 64 THR : 0.39 0.55 0.03 0.09 65 ASN : 0.49 0.94 0.05 0.43 66 LEU : 0.55 0.91 0.05 0.80 67 LYS+ : 0.59 1.45 0.05 1.16 68 THR : 0.49 0.58 0.04 0.12 69 HIS : 0.37 0.39 0.03 0.17 70 PHE : 0.37 0.86 0.04 0.74 71 ARG+ : 0.32 1.61 0.04 1.56 72 SER : 0.20 0.46 0.08 0.38 73 LYS+ : 0.34 1.31 0.03 1.23 74 ASP- : 0.34 0.92 0.03 0.79 75 HIS : 0.25 0.36 0.03 0.22 76 LYS+ : 0.34 0.67 0.04 0.50 77 LYS+ : 0.44 1.12 0.05 1.04 78 ARG+ : 0.44 1.36 0.05 1.29 79 LEU : 0.54 0.95 0.05 0.87 80 LYS+ : 0.80 1.84 0.05 1.31 81 GLN : 0.97 1.55 0.06 1.01 82 LEU : 1.21 1.57 0.10 0.66 83 SER : 1.44 1.77 0.41 1.00 84 VAL : 2.16 2.74 0.54 1.60 85 GLU- : 3.26 4.84 0.79 2.82 86 PRO : 3.68 4.10 0.63 1.36 87 TYR : 3.73 4.85 0.52 2.85 88 SER : 4.12 4.61 0.71 1.58 89 GLN : 3.65 4.26 0.51 1.94 90 GLU- : 4.27 5.19 0.44 1.57 91 GLU- : 4.81 5.51 0.47 1.55 92 ALA : 4.88 4.94 0.46 0.73 93 GLU- : 5.63 5.72 0.60 1.83 94 ARG+ : 7.05 8.41 0.82 3.31 95 ALA : 8.66 8.96 0.95 1.42 96 ALA : 9.08 9.43 0.80 1.27 97 GLY : 8.51 8.46 0.80 1.11 98 MET : 8.03 8.98 0.85 2.66 99 GLY : 6.66 6.63 0.74 1.08 100 SER : 5.86 6.19 0.88 1.94 101 TYR : 5.43 6.20 0.61 2.54 102 VAL : 6.30 6.81 0.00 0.00