Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.38 18 5.6 0.45 0 2.3 0.13 0 34.2 4.13 2 1.48 18 6.1 0.47 0 2.2 0.09 1 37.7 5.67 3 1.50 19 6.3 0.43 0 2.4 0.12 0 40.3 4.71 4 1.57 25 6.9 0.42 0 3.1 0.14 1 43.2 5.24 5 1.57 23 6.7 0.46 0 3.0 0.14 1 43.1 5.44 6 1.59 16 5.8 0.45 0 3.3 0.17 0 45.2 5.00 7 1.60 23 6.6 0.46 0 2.5 0.14 1 42.6 5.36 8 1.62 18 6.5 0.46 0 2.2 0.09 1 46.1 5.60 9 1.63 23 6.9 0.46 0 2.9 0.12 0 40.4 4.40 10 1.64 27 7.4 0.45 0 3.4 0.12 0 45.2 4.70 11 1.64 21 6.3 0.47 0 3.0 0.18 0 32.7 4.89 12 1.66 16 6.2 0.46 0 2.7 0.15 1 41.4 5.46 13 1.69 23 6.8 0.44 0 3.0 0.15 1 49.5 5.50 14 1.70 21 6.9 0.46 0 2.6 0.15 1 46.1 5.42 15 1.71 21 6.7 0.47 0 2.5 0.18 0 39.2 4.90 16 1.72 20 6.2 0.46 0 2.6 0.13 1 42.6 5.49 17 1.73 23 7.3 0.45 0 2.9 0.11 1 44.1 5.16 18 1.73 15 6.1 0.45 0 2.7 0.13 1 45.6 5.72 19 1.74 27 7.1 0.46 0 2.5 0.14 1 33.7 5.15 20 1.78 22 7.6 0.46 1 3.4 0.20 1 42.3 5.06 Ave 1.63 21 6.6 0.45 0 2.8 0.14 1 41.8 5.15 +/- 9.85E-02 3 0.5 0.01 0 0.4 0.03 0 4.3 0.42 Min 1.38 15 5.6 0.42 0 2.2 0.09 0 32.7 4.13 Max 1.78 27 7.6 0.47 1 3.4 0.20 1 49.5 5.72 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 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 THR 4 - HN GLY 5 3.45 6 0.09 0.17 ++ + + + * Upper HB THR 4 - HN GLY 5 3.11 1 0.02 0.11 * Upper HN GLN 8 - HB2 GLN 8 3.55 9 0.08 0.17 +* + + + +++ + Upper HB ILE 14 - HN LYS+ 17 4.20 5 0.04 0.15 + + ++ * Upper HA SER 15 - HN ASP- 78 3.92 8 0.09 0.21 *+ ++++ + + Upper HB2 LEU 43 - HN ASP- 44 3.92 4 0.06 0.19 + + * + Upper HB2 LYS+ 55 - HN LYS+ 56 4.23 4 0.05 0.12 + + +* Upper HB2 LYS+ 56 - HN ARG+ 57 3.89 20 0.30 0.46 ++++++++++++++*+++++ Upper HN LYS+ 56 - HB3 LYS+ 56 3.52 10 0.07 0.18 + ++++ +++ * + Upper HA2 GLY 66 - HN GLU- 68 3.95 11 0.10 0.17 + ++ ++++ ++ * + Upper HA ASP- 73 - HN ASN 75 3.98 3 0.05 0.12 +* + Upper HN ASN 75 - HB3 ASN 75 3.58 1 0.01 0.16 * Upper HB2 GLU- 77 - HN ASP- 78 3.52 2 0.03 0.28 + * Upper HB3 PRO 33 - HN ALA 34 3.24 20 0.45 0.47 ++++++++++*+++++++++ Upper HB2 TYR 93 - HN VAL 94 4.32 2 0.04 0.25 * + Upper HN ILE 96 - HB ILE 96 3.36 1 0.01 0.12 * Upper HN PHE 36 - HB3 PHE 36 3.30 2 0.02 0.15 *+ Upper HN PHE 36 - HB2 PHE 36 3.30 16 0.13 0.16 ++ ++*++++ +++++ ++ Upper HB2 ASP- 44 - HN TYR 45 4.10 1 0.02 0.15 * Upper HB2 ASP- 44 - HN ARG+ 48 4.42 2 0.04 0.11 * + Upper HD3 PRO 33 - HE2 LYS+ 56 6.82 1 0.02 0.11 * Upper HN LYS+ 55 - QG1 VAL 61 5.29 1 0.01 0.10 * Upper HN THR 4 - HN GLY 5 3.27 1 0.01 0.16 * Upper HN ILE 14 - HN SER 15 4.20 5 0.06 0.18 + + * + + Upper HN ILE 14 - HN LYS+ 17 4.17 5 0.06 0.20 + + *+ + Upper HN SER 15 - HN LYS+ 17 4.35 7 0.08 0.19 +++ *++ + Upper HN GLU- 16 - HN SER 19 4.57 1 0.02 0.11 * Upper HA LYS+ 17 - HN LYS+ 20 4.17 10 0.10 0.22 + + + *++ ++ ++ Upper HA SER 18 - HN SER 21 3.55 20 0.21 0.30 ++++++++++++++*+++++ Upper HB3 LYS+ 20 - HN SER 21 3.89 1 0.02 0.13 * Upper HN VAL 40 - HN ASP- 41 4.20 20 0.18 0.25 ++++++++*+++++++++++ Upper HN ASP- 41 - HN LEU 42 4.32 4 0.08 0.17 * + + + Upper HN LEU 43 - HN ASP- 44 4.45 4 0.04 0.11 *+ ++ Upper HN ASP- 44 - HN TYR 45 4.20 20 0.28 0.30 +++++++++++++++*++++ Upper HB2 ARG+ 48 - HN SER 49 3.86 2 0.05 0.22 * + Upper HN TRP 50 - HN THR 51 4.20 17 0.17 0.25 +++++ +*+ +++++++++ Upper HB3 LYS+ 56 - HN ARG+ 57 3.89 10 0.14 0.35 * ++ + ++++++ Upper HA1 GLY 58 - HN LYS+ 60 4.35 1 0.03 0.12 * Upper HN GLU- 68 - HN PHE 70 4.23 3 0.04 0.12 + +* Upper HN PHE 70 - HN ASP- 73 4.04 20 0.26 0.35 +++++++++++++++++++* Upper HN LEU 76 - HN GLU- 77 4.20 12 0.12 0.21 ++ ++ ++ + + + +*+ Upper HA ASN 69 - HN VAL 71 4.48 5 0.09 0.12 + +*+ + Upper HN ASN 75 - HB2 ASN 75 3.58 1 0.01 0.11 * Upper HN TYR 81 - HA ILE 96 4.32 1 0.04 0.17 * Upper HN TYR 81 - HN LEU 82 4.38 1 0.05 0.11 * Upper HN ASP- 89 - HN ARG+ 90 3.79 19 0.23 0.27 ++++*++++++++++++++ Upper HN TYR 86 - HN ASP- 87 4.29 13 0.11 0.14 ++ + + + ++ ++*+ ++ Upper HN LYS+ 20 - HB2 LYS+ 20 3.64 3 0.03 0.14 ++ * Upper HA TYR 86 - HN TYR 93 4.14 1 0.03 0.13 * Upper HN ASP- 44 - HN TRP 50 4.69 16 0.19 0.37 ++++ +++ ++++++*++ Upper HB2 TRP 67 - HN GLU- 68 4.07 20 0.34 0.37 +++++++++++++++*++++ Upper HA SER 21 - HN VAL 65 5.04 8 0.09 0.15 +++ + +* + + Upper HB2 LEU 42 - HE3 TRP 50 4.01 3 0.05 0.12 + * + Upper HB3 LEU 42 - HE3 TRP 50 4.01 2 0.04 0.11 * + Upper HB2 TRP 67 - HD1 TRP 67 3.61 20 0.21 0.24 +++++++++*++++++++++ Upper HA LYS+ 20 - HD1 TRP 67 4.10 1 0.04 0.12 * Upper QD PHE 32 - QD PRO 37 7.76 10 0.11 0.16 ++++ + + ++* + Upper QB SER 46 - HN ARG+ 48 4.89 1 0.01 0.13 * Upper QB PHE 92 - HN VAL 94 4.74 1 0.03 0.12 * VdW HA SER 18 - O SER 21 2.20 1 0.11 0.20 * Angle PSI LYS+ 17 320.00 0.00 1 1.65 5.50 * Angle PHI ALA 34 211.00 263.00 2 4.38 5.44 * + Angle PHI PHE 36 224.00 290.00 1 3.19 5.24 * Angle PSI LYS+ 56 108.00 128.00 9 3.74 5.72 + ++ + + ++*+ 59 violated distance constraints. 1 violated van der Waals constraint. 4 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.52 +/- 0.09 A (0.39..0.69 A) Average heavy atom RMSD to mean : 1.20 +/- 0.08 A (1.07..1.35 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 8..97.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.76 0.83 0.78 0.83 0.78 0.67 0.67 0.85 0.80 0.94 0.70 0.96 0.80 0.98 0.79 0.96 0.82 1.00 0.80 0.62 2 1.67 0.77 0.63 0.44 0.72 0.63 0.53 0.66 0.85 0.85 0.68 0.81 0.52 0.70 0.70 0.73 0.63 0.85 0.79 0.44 3 1.88 1.59 0.89 0.74 0.92 0.97 0.66 0.78 1.05 1.07 0.77 0.91 0.75 0.59 0.76 0.73 0.81 0.77 0.78 0.61 4 1.74 1.60 1.80 0.56 0.59 0.66 0.59 0.44 0.61 0.95 0.84 0.94 0.73 0.93 0.87 0.66 0.86 0.73 0.80 0.51 5 1.91 1.52 1.71 1.56 0.73 0.66 0.52 0.53 0.74 0.97 0.74 0.90 0.65 0.71 0.73 0.68 0.72 0.77 0.72 0.45 6 1.56 1.69 1.81 1.42 1.76 0.67 0.73 0.56 0.60 0.93 0.75 0.90 0.74 0.92 0.76 0.87 0.80 0.70 0.80 0.53 7 1.88 1.77 2.03 1.66 1.62 1.69 0.59 0.72 0.61 0.84 0.69 0.91 0.64 0.87 0.67 0.84 0.63 0.79 0.67 0.48 8 1.57 1.53 1.64 1.77 1.60 1.64 1.65 0.60 0.71 0.87 0.73 0.75 0.51 0.71 0.68 0.66 0.62 0.76 0.74 0.39 9 1.76 1.57 1.67 1.44 1.61 1.46 1.87 1.73 0.62 0.91 0.75 0.85 0.70 0.75 0.73 0.58 0.80 0.53 0.72 0.43 10 1.84 1.92 2.07 1.61 1.80 1.69 1.83 1.84 1.62 0.96 0.91 1.04 0.88 0.99 0.89 0.89 0.87 0.82 0.78 0.62 11 1.83 1.89 2.07 1.93 2.03 1.67 1.55 1.80 1.85 1.98 0.88 0.69 0.71 0.88 0.76 1.10 0.71 0.88 0.87 0.69 12 1.67 1.76 1.76 1.86 1.70 1.54 1.76 1.52 1.77 1.91 1.86 0.82 0.62 0.73 0.50 0.88 0.59 0.72 0.68 0.50 13 1.93 1.82 1.83 1.75 1.77 1.77 1.77 1.68 1.84 1.77 1.81 1.66 0.58 0.81 0.66 1.02 0.71 0.84 0.88 0.64 14 1.81 1.71 1.82 1.75 1.67 1.68 1.46 1.50 1.77 1.94 1.59 1.59 1.61 0.66 0.54 0.78 0.45 0.73 0.73 0.40 15 1.99 1.76 1.49 2.01 1.85 1.85 1.72 1.60 1.89 2.09 1.71 1.72 1.70 1.59 0.59 0.73 0.62 0.63 0.64 0.54 16 1.79 1.83 1.78 1.90 1.75 1.72 1.54 1.59 1.82 1.86 1.66 1.53 1.56 1.56 1.44 0.89 0.49 0.62 0.60 0.44 17 1.85 1.56 1.73 1.59 1.78 1.81 1.90 1.82 1.62 1.91 2.05 1.87 2.07 1.87 1.90 2.00 0.88 0.72 0.88 0.61 18 1.74 1.63 1.76 1.84 1.65 1.75 1.69 1.47 1.78 1.74 1.92 1.52 1.54 1.63 1.59 1.48 1.91 0.75 0.70 0.46 19 1.99 1.75 1.61 1.64 1.87 1.58 1.79 1.74 1.61 1.91 1.76 1.79 1.84 1.75 1.58 1.68 1.70 1.80 0.67 0.52 20 1.87 1.86 1.64 1.96 1.86 1.84 1.86 1.69 1.84 1.84 1.90 1.82 1.94 1.84 1.56 1.66 1.99 1.67 1.67 0.51 mean 1.28 1.15 1.25 1.19 1.20 1.11 1.20 1.07 1.16 1.35 1.33 1.16 1.24 1.13 1.20 1.13 1.33 1.13 1.20 1.29 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.83 +/- 0.10 A (0.67..1.00 A) (heavy): 1.80 +/- 0.12 A (1.56..1.99 A) Structure 2 (bb ): 0.70 +/- 0.12 A (0.44..0.85 A) (heavy): 1.71 +/- 0.12 A (1.52..1.92 A) Structure 3 (bb ): 0.82 +/- 0.12 A (0.59..1.07 A) (heavy): 1.77 +/- 0.16 A (1.49..2.07 A) Structure 4 (bb ): 0.74 +/- 0.15 A (0.44..0.95 A) (heavy): 1.73 +/- 0.17 A (1.42..2.01 A) Structure 5 (bb ): 0.70 +/- 0.13 A (0.44..0.97 A) (heavy): 1.74 +/- 0.13 A (1.52..2.03 A) Structure 6 (bb ): 0.76 +/- 0.11 A (0.56..0.93 A) (heavy): 1.68 +/- 0.12 A (1.42..1.85 A) Structure 7 (bb ): 0.72 +/- 0.11 A (0.59..0.97 A) (heavy): 1.74 +/- 0.14 A (1.46..2.03 A) Structure 8 (bb ): 0.67 +/- 0.09 A (0.51..0.87 A) (heavy): 1.65 +/- 0.11 A (1.47..1.84 A) Structure 9 (bb ): 0.69 +/- 0.13 A (0.44..0.91 A) (heavy): 1.71 +/- 0.14 A (1.44..1.89 A) Structure 10 (bb ): 0.82 +/- 0.14 A (0.60..1.05 A) (heavy): 1.85 +/- 0.13 A (1.61..2.09 A) Structure 11 (bb ): 0.88 +/- 0.11 A (0.69..1.10 A) (heavy): 1.83 +/- 0.15 A (1.55..2.07 A) Structure 12 (bb ): 0.73 +/- 0.10 A (0.50..0.91 A) (heavy): 1.72 +/- 0.13 A (1.52..1.91 A) Structure 13 (bb ): 0.84 +/- 0.12 A (0.58..1.04 A) (heavy): 1.77 +/- 0.13 A (1.54..2.07 A) Structure 14 (bb ): 0.67 +/- 0.11 A (0.45..0.88 A) (heavy): 1.69 +/- 0.13 A (1.46..1.94 A) Structure 15 (bb ): 0.76 +/- 0.13 A (0.59..0.99 A) (heavy): 1.74 +/- 0.18 A (1.44..2.09 A) Structure 16 (bb ): 0.70 +/- 0.12 A (0.49..0.89 A) (heavy): 1.69 +/- 0.15 A (1.44..2.00 A) Structure 17 (bb ): 0.82 +/- 0.13 A (0.58..1.10 A) (heavy): 1.84 +/- 0.15 A (1.56..2.07 A) Structure 18 (bb ): 0.71 +/- 0.12 A (0.45..0.88 A) (heavy): 1.69 +/- 0.13 A (1.47..1.92 A) Structure 19 (bb ): 0.75 +/- 0.10 A (0.53..1.00 A) (heavy): 1.74 +/- 0.11 A (1.58..1.99 A) Structure 20 (bb ): 0.75 +/- 0.08 A (0.60..0.88 A) (heavy): 1.81 +/- 0.12 A (1.56..1.99 A) Mean structure (bb ): 0.52 +/- 0.09 A (0.39..0.69 A) (heavy): 1.20 +/- 0.08 A (1.07..1.35 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 7.53 7.94 0.00 0.00 2 ALA : 5.78 5.84 0.75 1.33 3 ASP- : 3.77 4.06 0.82 2.51 4 THR : 2.57 3.51 1.08 2.10 5 GLY : 1.15 1.32 0.45 0.68 6 GLU- : 0.70 1.32 0.34 1.23 7 VAL : 0.57 0.71 0.06 0.15 8 GLN : 0.52 1.19 0.08 1.11 9 PHE : 0.48 1.73 0.07 1.66 10 MET : 0.51 1.20 0.07 1.07 11 LYS+ : 0.56 1.31 0.08 1.18 12 PRO : 0.54 0.64 0.04 0.07 13 PHE : 0.53 1.94 0.09 2.05 14 ILE : 0.37 0.93 0.07 0.82 15 SER : 0.45 0.68 0.03 0.38 16 GLU- : 0.43 0.99 0.04 0.87 17 LYS+ : 0.35 0.85 0.03 0.72 18 SER : 0.41 0.73 0.02 0.50 19 SER : 0.34 0.66 0.05 0.50 20 LYS+ : 0.41 1.86 0.10 1.60 21 SER : 0.37 0.63 0.10 0.44 22 LEU : 0.30 0.63 0.09 0.48 23 GLU- : 0.45 1.35 0.06 1.29 24 ILE : 0.39 0.57 0.05 0.48 25 PRO : 0.56 0.63 0.06 0.10 26 LEU : 0.51 0.70 0.03 0.50 27 GLY : 0.57 0.58 0.03 0.06 28 PHE : 0.55 1.19 0.03 0.96 29 ASN : 0.45 0.91 0.03 0.73 30 GLU- : 0.41 0.95 0.02 0.83 31 TYR : 0.47 0.93 0.01 0.66 32 PHE : 0.47 0.94 0.03 0.76 33 PRO : 0.47 0.49 0.01 0.02 34 ALA : 0.46 0.46 0.01 0.01 35 PRO : 0.48 0.50 0.01 0.02 36 PHE : 0.46 1.26 0.01 1.24 37 PRO : 0.40 0.41 0.03 0.04 38 ILE : 0.38 0.44 0.06 0.20 39 THR : 0.33 0.59 0.06 0.48 40 VAL : 0.30 0.60 0.08 0.52 41 ASP- : 0.28 0.94 0.07 0.77 42 LEU : 0.37 0.53 0.06 0.30 43 LEU : 0.40 0.94 0.07 0.81 44 ASP- : 0.59 1.08 0.15 0.81 45 TYR : 0.91 2.60 0.28 2.57 46 SER : 1.37 2.09 0.38 1.18 47 GLY : 0.98 0.94 0.19 0.20 48 ARG+ : 0.65 2.09 0.09 1.62 49 SER : 0.51 0.55 0.11 0.15 50 TRP : 0.43 0.78 0.08 0.58 51 THR : 0.39 0.54 0.05 0.31 52 VAL : 0.35 0.64 0.02 0.49 53 ARG+ : 0.33 1.10 0.05 1.07 54 MET : 0.33 0.54 0.09 0.37 55 LYS+ : 0.37 1.10 0.08 0.95 56 LYS+ : 0.51 1.32 0.06 1.26 57 ARG+ : 0.57 1.30 0.06 1.08 58 GLY : 0.63 0.63 0.04 0.06 59 GLU- : 0.57 1.29 0.03 1.09 60 LYS+ : 0.45 1.27 0.10 1.11 61 VAL : 0.36 0.70 0.06 0.60 62 PHE : 0.29 2.05 0.03 2.07 63 LEU : 0.28 0.64 0.06 0.56 64 THR : 0.28 0.68 0.05 0.63 65 VAL : 0.27 0.80 0.01 0.75 66 GLY : 0.30 0.31 0.03 0.05 67 TRP : 0.31 0.40 0.01 0.19 68 GLU- : 0.32 1.03 0.02 0.97 69 ASN : 0.34 0.60 0.02 0.39 70 PHE : 0.38 0.95 0.01 0.81 71 VAL : 0.38 0.44 0.01 0.05 72 LYS+ : 0.36 1.29 0.02 1.12 73 ASP- : 0.37 1.13 0.03 0.94 74 ASN : 0.55 1.05 0.03 0.79 75 ASN : 0.60 0.95 0.05 0.49 76 LEU : 0.69 0.99 0.20 0.81 77 GLU- : 0.39 1.25 0.06 1.17 78 ASP- : 0.35 0.91 0.05 0.84 79 GLY : 0.38 0.42 0.08 0.14 80 LYS+ : 0.37 1.12 0.06 0.97 81 TYR : 0.38 1.13 0.06 0.92 82 LEU : 0.35 0.98 0.07 0.99 83 GLN : 0.34 1.00 0.03 0.93 84 PHE : 0.36 0.97 0.02 0.80 85 ILE : 0.35 0.61 0.05 0.43 86 TYR : 0.43 1.77 0.05 1.73 87 ASP- : 0.54 1.38 0.21 1.23 88 ARG+ : 0.72 1.81 0.23 1.39 89 ASP- : 0.59 1.02 0.08 0.61 90 ARG+ : 0.62 2.05 0.06 1.97 91 THR : 0.39 0.68 0.07 0.56 92 PHE : 0.34 0.93 0.08 0.88 93 TYR : 0.32 1.14 0.04 1.09 94 VAL : 0.32 0.60 0.03 0.42 95 ILE : 0.37 0.84 0.08 0.68 96 ILE : 0.46 1.03 0.09 0.90 97 TYR : 0.66 1.24 0.22 1.48 98 GLY : 1.34 1.62 0.64 1.01 99 HIS : 2.80 4.49 0.76 2.83 100 ASN : 4.29 5.22 0.67 2.14 101 MET : 5.58 6.27 1.04 3.16 102 CYS : 6.56 7.05 0.00 0.00