Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 0.73 4 4.2 0.35 0 0.0 0.00 0 1.5 0.10 0 6.8 1.34 2 0.75 5 4.5 0.26 0 0.0 0.01 0 1.5 0.14 0 6.8 1.49 3 0.79 5 4.5 0.27 0 0.0 0.01 0 1.7 0.18 0 6.3 1.50 4 0.79 3 5.2 0.26 0 0.0 0.01 0 1.7 0.13 0 7.1 2.17 5 0.83 6 4.6 0.29 0 0.0 0.01 0 1.5 0.12 0 9.6 4.89 6 0.85 7 4.7 0.29 0 0.0 0.00 0 1.3 0.11 0 10.0 4.86 7 0.88 6 4.6 0.33 0 0.0 0.00 0 1.9 0.10 0 8.0 2.35 8 1.00 4 4.7 0.27 0 0.0 0.00 0 2.1 0.17 1 22.8 5.78 9 1.01 7 5.1 0.34 0 0.0 0.00 0 1.7 0.12 0 9.0 2.11 10 1.02 7 5.3 0.35 0 0.0 0.00 0 1.7 0.12 0 11.8 3.04 11 1.04 8 5.3 0.27 0 0.0 0.00 0 2.1 0.12 0 11.7 3.19 12 1.05 7 5.8 0.33 0 0.0 0.00 0 1.7 0.10 0 13.4 2.99 13 1.05 8 5.6 0.33 0 0.0 0.00 0 1.5 0.14 0 11.5 3.97 14 1.08 8 5.7 0.28 0 0.0 0.00 0 1.9 0.13 0 8.0 1.78 15 1.09 8 5.6 0.30 0 0.0 0.00 0 1.9 0.13 0 11.3 3.40 16 1.10 8 5.9 0.35 0 0.0 0.00 0 1.9 0.11 0 4.0 0.76 17 1.10 6 6.0 0.36 0 0.0 0.01 0 1.7 0.13 0 16.3 3.45 18 1.11 8 5.4 0.45 0 0.0 0.00 0 1.8 0.12 0 4.7 1.79 19 1.13 7 5.6 0.46 0 0.0 0.00 0 2.1 0.11 0 6.5 0.89 20 1.14 6 5.4 0.40 0 0.0 0.00 0 2.6 0.16 0 7.3 1.85 Ave 0.98 6 5.2 0.33 0 0.0 0.00 0 1.8 0.13 0 9.7 2.68 +/- 0.14 1 0.5 0.06 0 0.0 0.00 0 0.3 0.02 0 4.2 1.36 Min 0.73 3 4.2 0.26 0 0.0 0.00 0 1.3 0.10 0 4.0 0.76 Max 1.14 8 6.0 0.46 0 0.0 0.01 0 2.6 0.18 1 22.8 5.78 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 HA ARG+ 78 - HB3 ARG+ 78 2.71 16 0.22 0.25 ++ ++++ +++++* ++++ Upper HB3 LEU 54 - HN ALA 55 3.70 8 0.13 0.29 *+ ++ ++++ Upper HN LEU 50 - HB2 LEU 50 3.45 1 0.03 0.21 * Upper HB2 LEU 54 - HN ALA 55 3.70 6 0.13 0.26 *+ ++++ Upper HN ASN 38 - HB2 ASN 38 3.17 3 0.05 0.35 ++ * Upper HN ASP- 62 - HB3 ASN 65 3.83 1 0.02 0.36 * Upper HB2 HIS 75 - HN LYS+ 76 3.73 12 0.21 0.27 + + ++*+++++ ++ Upper HA1 GLY 48 - HN LEU 50 4.01 1 0.13 0.21 * Upper HA LYS+ 73 - HB2 LYS+ 73 2.68 1 0.04 0.20 * Upper HA PRO 37 - HN ASN 38 2.40 3 0.20 0.28 + + * Upper HN GLU- 40 - HB3 GLU- 40 3.05 1 0.03 0.46 * Upper HN GLU- 40 - HB2 GLU- 40 3.05 1 0.02 0.45 * Upper HA ALA 92 - HN GLU- 93 2.80 1 0.02 0.31 * Upper HN ASP- 36 - HB2 ASP- 36 3.14 2 0.02 0.20 * + Upper HN LEU 66 - HG LEU 66 4.29 14 0.19 0.26 +++*++ +++ + + +++ Upper HG LEU 66 - HN LYS+ 67 4.48 3 0.10 0.33 *+ + Upper HB3 CYS- 53 - HZ PHE 70 3.27 15 0.22 0.30 + + ++++ ++++*++ ++ Upper HN ASP- 36 - HB3 ASP- 36 3.14 1 0.03 0.23 * Upper HN GLU- 40 - HA GLU- 40 2.71 1 0.05 0.21 * Upper HN ASN 38 - HB3 ASN 38 3.17 2 0.08 0.35 * + Upper HA ALA 96 - HN GLY 97 3.39 4 0.08 0.24 + + * + Upper HN ASN 65 - HB3 ASN 65 3.33 2 0.03 0.22 *+ Upper HA LEU 50 - HN HIS 51 3.36 2 0.05 0.24 * + Upper HN ILE 61 - HB ILE 61 3.24 4 0.05 0.26 + * + + Upper HB2 LEU 66 - HN LYS+ 67 3.89 1 0.08 0.21 * Upper HN GLU- 85 - HB3 GLU- 85 3.73 1 0.01 0.21 * Upper HN VAL 84 - HN GLU- 85 3.48 1 0.04 0.40 * Upper HN PHE 70 - HZ PHE 70 5.50 2 0.13 0.27 *+ Upper QD PRO 37 - HN ASN 38 4.64 18 0.23 0.26 ++ +++++*++++++++++ Angle PSI PHE 70 329.00 5.00 1 0.72 5.78 * 29 violated distance constraints. 0 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.50 +/- 0.14 A (0.29..0.80 A) Average heavy atom RMSD to mean : 1.10 +/- 0.16 A (0.86..1.55 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 0.54 0.37 0.54 0.32 0.45 0.59 0.54 0.71 0.90 0.69 0.55 0.75 1.01 0.65 0.38 0.62 0.46 0.84 0.35 0.31 2 1.25 0.61 0.23 0.55 0.73 0.56 0.80 1.10 1.19 0.97 0.81 1.07 1.34 0.94 0.72 0.53 0.21 1.14 0.41 0.61 3 1.42 1.75 0.56 0.29 0.54 0.58 0.53 0.71 0.83 0.69 0.58 0.73 0.91 0.66 0.28 0.71 0.54 0.74 0.49 0.31 4 1.18 1.20 1.45 0.52 0.71 0.55 0.73 1.08 1.16 0.99 0.81 1.06 1.33 0.93 0.70 0.53 0.27 1.12 0.40 0.59 5 1.21 1.39 1.53 1.38 0.53 0.63 0.47 0.72 0.87 0.68 0.51 0.68 0.97 0.59 0.43 0.61 0.49 0.83 0.39 0.29 6 1.55 1.66 1.74 1.67 1.57 0.63 0.70 0.78 0.64 0.62 0.65 0.72 0.87 0.68 0.55 0.77 0.66 0.73 0.56 0.39 7 1.49 1.50 1.17 1.36 1.51 1.69 0.79 0.88 0.92 0.73 0.76 0.98 1.09 0.91 0.58 0.77 0.43 0.85 0.51 0.51 8 1.23 1.41 1.56 1.25 1.27 1.65 1.52 0.67 0.94 0.81 0.65 0.76 1.06 0.71 0.57 0.79 0.74 0.89 0.65 0.50 9 1.60 1.93 1.75 1.54 1.53 1.74 1.62 1.40 0.72 0.71 0.70 0.68 0.83 0.70 0.61 1.04 0.99 0.67 0.87 0.60 10 1.62 2.10 1.85 1.81 1.49 1.91 1.86 1.80 1.52 0.57 0.77 0.62 0.46 0.75 0.79 1.17 1.11 0.42 1.01 0.66 11 1.44 1.71 1.66 1.64 1.32 1.52 1.51 1.51 1.52 1.36 0.61 0.63 0.61 0.71 0.56 1.03 0.89 0.54 0.81 0.51 12 1.33 1.49 1.61 1.40 1.30 1.33 1.59 1.44 1.49 1.68 1.32 0.36 0.87 0.24 0.58 0.61 0.75 0.75 0.67 0.38 13 1.52 1.77 1.64 1.72 1.48 1.44 1.65 1.50 1.39 1.56 1.26 1.25 0.70 0.26 0.73 0.88 1.01 0.67 0.89 0.55 14 2.00 2.39 1.66 2.16 1.91 2.10 1.82 2.10 1.79 1.39 1.67 1.94 1.69 0.88 0.83 1.36 1.25 0.36 1.18 0.80 15 1.42 1.50 1.77 1.71 1.31 1.32 1.68 1.55 1.64 1.65 1.27 1.10 1.08 1.94 0.71 0.68 0.89 0.80 0.77 0.49 16 1.56 1.79 1.29 1.52 1.80 1.76 1.41 1.69 1.84 1.86 1.62 1.46 1.79 1.77 1.74 0.83 0.63 0.64 0.54 0.33 17 1.25 1.26 1.67 1.42 1.36 1.68 1.62 1.36 1.88 1.91 1.58 1.40 1.57 2.32 1.37 1.75 0.55 1.18 0.51 0.63 18 1.26 1.16 1.54 1.14 1.31 1.52 1.38 1.32 1.53 1.99 1.57 1.33 1.52 2.19 1.54 1.66 1.33 1.04 0.34 0.52 19 1.62 1.90 1.38 1.68 1.85 2.02 1.35 1.76 1.72 1.73 1.64 1.73 1.77 1.63 1.88 1.40 2.05 1.83 1.00 0.62 20 1.16 1.37 1.69 1.34 1.42 1.69 1.69 1.58 1.92 1.87 1.58 1.43 1.86 2.33 1.58 1.57 1.35 1.41 1.89 0.44 mean 0.86 1.15 1.09 0.99 0.93 1.20 1.04 1.00 1.18 1.29 0.98 0.90 1.05 1.55 1.02 1.17 1.11 0.99 1.28 1.15 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.59 +/- 0.19 A (0.32..1.01 A) (heavy): 1.43 +/- 0.21 A (1.16..2.00 A) Structure 2 (bb ): 0.76 +/- 0.32 A (0.21..1.34 A) (heavy): 1.61 +/- 0.33 A (1.16..2.39 A) Structure 3 (bb ): 0.60 +/- 0.17 A (0.28..0.91 A) (heavy): 1.59 +/- 0.18 A (1.17..1.85 A) Structure 4 (bb ): 0.75 +/- 0.31 A (0.23..1.33 A) (heavy): 1.50 +/- 0.26 A (1.14..2.16 A) Structure 5 (bb ): 0.58 +/- 0.18 A (0.29..0.97 A) (heavy): 1.47 +/- 0.20 A (1.21..1.91 A) Structure 6 (bb ): 0.66 +/- 0.10 A (0.45..0.87 A) (heavy): 1.66 +/- 0.20 A (1.32..2.10 A) Structure 7 (bb ): 0.72 +/- 0.18 A (0.43..1.09 A) (heavy): 1.55 +/- 0.17 A (1.17..1.86 A) Structure 8 (bb ): 0.73 +/- 0.15 A (0.47..1.06 A) (heavy): 1.52 +/- 0.22 A (1.23..2.10 A) Structure 9 (bb ): 0.80 +/- 0.15 A (0.61..1.10 A) (heavy): 1.65 +/- 0.17 A (1.39..1.93 A) Structure 10 (bb ): 0.83 +/- 0.23 A (0.42..1.19 A) (heavy): 1.74 +/- 0.20 A (1.36..2.10 A) Structure 11 (bb ): 0.73 +/- 0.15 A (0.54..1.03 A) (heavy): 1.51 +/- 0.14 A (1.26..1.71 A) Structure 12 (bb ): 0.64 +/- 0.16 A (0.24..0.87 A) (heavy): 1.45 +/- 0.19 A (1.10..1.94 A) Structure 13 (bb ): 0.75 +/- 0.21 A (0.26..1.07 A) (heavy): 1.55 +/- 0.21 A (1.08..1.86 A) Structure 14 (bb ): 0.94 +/- 0.29 A (0.36..1.36 A) (heavy): 1.94 +/- 0.27 A (1.39..2.39 A) Structure 15 (bb ): 0.71 +/- 0.19 A (0.24..0.94 A) (heavy): 1.53 +/- 0.24 A (1.08..1.94 A) Structure 16 (bb ): 0.61 +/- 0.15 A (0.28..0.83 A) (heavy): 1.65 +/- 0.17 A (1.29..1.86 A) Structure 17 (bb ): 0.80 +/- 0.25 A (0.51..1.36 A) (heavy): 1.59 +/- 0.29 A (1.25..2.32 A) Structure 18 (bb ): 0.70 +/- 0.30 A (0.21..1.25 A) (heavy): 1.50 +/- 0.27 A (1.14..2.19 A) Structure 19 (bb ): 0.80 +/- 0.23 A (0.36..1.18 A) (heavy): 1.73 +/- 0.20 A (1.35..2.05 A) Structure 20 (bb ): 0.65 +/- 0.25 A (0.34..1.18 A) (heavy): 1.62 +/- 0.27 A (1.16..2.33 A) Mean structure (bb ): 0.50 +/- 0.14 A (0.29..0.80 A) (heavy): 1.10 +/- 0.16 A (0.86..1.55 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 6.83 6.55 0.00 0.00 37 PRO : 4.84 5.25 0.75 1.33 38 ASN : 3.35 4.07 1.16 2.63 39 ALA : 2.69 2.79 0.37 0.48 40 GLU- : 2.00 2.68 0.24 1.30 41 PHE : 1.59 1.92 0.14 0.86 42 ASP- : 1.65 1.98 0.12 0.68 43 PRO : 2.05 2.20 0.07 0.13 44 ASP- : 2.10 2.47 0.07 0.87 45 LEU : 1.47 1.63 0.06 0.72 46 PRO : 1.14 1.10 0.08 0.14 47 GLY : 1.22 1.32 0.18 0.46 48 GLY : 1.05 1.07 0.20 0.30 49 GLY : 0.88 0.94 0.12 0.24 50 LEU : 0.70 1.16 0.11 0.92 51 HIS : 0.46 0.57 0.10 0.33 52 ARG+ : 0.31 1.09 0.08 1.12 53 CYS- : 0.27 0.30 0.07 0.12 54 LEU : 0.40 1.16 0.04 1.14 55 ALA : 0.44 0.45 0.02 0.03 56 CYSZ : 0.39 0.40 0.02 0.07 57 ALA : 0.36 0.39 0.04 0.06 58 ARG+ : 0.30 1.59 0.05 1.46 59 TYR : 0.36 1.84 0.11 1.57 60 PHE : 0.37 0.86 0.07 0.75 61 ILE : 0.54 0.95 0.07 0.74 62 ASP- : 0.47 1.16 0.09 1.06 63 SER : 0.41 0.48 0.06 0.16 64 THR : 0.31 0.41 0.02 0.13 65 ASN : 0.38 0.70 0.03 0.36 66 LEU : 0.47 0.61 0.03 0.62 67 LYS+ : 0.48 1.20 0.04 1.01 68 THR : 0.41 0.49 0.03 0.06 69 HIS : 0.43 0.45 0.04 0.26 70 PHE : 0.52 0.88 0.04 0.71 71 ARG+ : 0.71 1.81 0.07 1.61 72 SER : 0.45 0.60 0.08 0.34 73 LYS+ : 0.33 1.05 0.04 0.92 74 ASP- : 0.45 0.95 0.03 0.60 75 HIS : 0.37 0.40 0.02 0.13 76 LYS+ : 0.46 0.75 0.02 0.52 77 LYS+ : 0.68 1.22 0.03 0.80 78 ARG+ : 0.83 1.68 0.04 1.40 79 LEU : 0.92 1.14 0.04 0.58 80 LYS+ : 1.29 2.09 0.05 1.29 81 GLN : 1.53 1.94 0.05 1.09 82 LEU : 1.64 1.90 0.09 0.88 83 SER : 1.86 2.15 0.38 0.96 84 VAL : 2.39 3.10 1.03 2.14 85 GLU- : 4.02 5.35 1.18 3.51 86 PRO : 5.91 6.02 1.19 2.03 87 TYR : 8.37 9.66 1.09 3.42 88 SER : 11.00 11.26 1.05 1.82 89 GLN : 13.58 14.97 1.27 3.35 90 GLU- : 14.77 15.29 1.36 3.19 91 GLU- : 14.56 14.16 1.38 3.80 92 ALA : 15.29 15.30 1.11 1.59 93 GLU- : 17.63 18.26 1.23 3.06 94 ARG+ : 19.84 20.93 1.07 4.03 95 ALA : 21.96 22.16 1.08 1.65 96 ALA : 23.74 23.96 1.13 1.64 97 GLY : 25.75 25.98 0.97 1.19 98 MET : 28.27 28.83 0.93 2.71 99 GLY : 30.89 31.17 1.00 1.31 100 SER : 33.30 33.60 0.92 1.86 101 TYR : 35.82 36.94 0.87 3.21 102 VAL : 38.12 38.74 0.00 0.00