Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.08 17 4.5 0.34 0 2.4 0.14 0 34.7 3.54 2 1.08 13 4.1 0.35 0 2.8 0.15 0 35.1 4.07 3 1.10 15 4.6 0.35 0 2.7 0.12 0 36.2 3.69 4 1.11 15 4.7 0.37 0 2.3 0.15 0 38.1 4.60 5 1.17 16 5.4 0.35 0 3.0 0.15 0 46.7 4.17 6 1.22 18 4.8 0.33 0 2.3 0.15 0 33.0 4.75 7 1.22 15 4.6 0.47 0 2.2 0.12 1 36.1 7.52 8 1.23 18 5.3 0.32 0 2.6 0.19 0 41.7 4.58 9 1.27 17 4.6 0.42 0 1.8 0.12 1 28.5 7.76 10 1.27 18 4.8 0.46 0 1.7 0.11 1 32.1 7.79 11 1.27 16 4.7 0.56 0 1.5 0.12 1 31.4 6.89 12 1.28 16 4.5 0.42 0 2.3 0.12 1 32.8 7.71 13 1.31 17 5.1 0.42 0 2.2 0.19 1 36.1 7.86 14 1.33 20 5.5 0.33 0 3.1 0.13 0 43.1 4.10 15 1.34 17 4.8 0.43 1 2.1 0.20 1 29.9 7.80 16 1.39 18 5.9 0.41 0 2.4 0.18 1 32.7 6.18 17 1.39 20 5.6 0.49 0 2.3 0.14 0 36.3 4.50 18 1.40 18 5.7 0.33 0 2.9 0.18 2 52.7 6.36 19 1.40 19 5.1 0.45 0 2.5 0.17 1 39.3 7.57 20 1.40 24 6.4 0.34 0 3.1 0.14 0 41.9 4.20 Ave 1.26 17 5.0 0.40 0 2.4 0.15 1 36.9 5.78 +/- 0.11 2 0.5 0.07 0 0.4 0.03 1 5.8 1.64 Min 1.08 13 4.1 0.32 0 1.5 0.11 0 28.5 3.54 Max 1.40 24 6.4 0.56 1 3.1 0.20 2 52.7 7.86 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 3.36 19 0.11 0.16 ++++++*++++++++++ ++ Upper HN GLN 8 - HB2 GLN 8 3.45 6 0.07 0.22 + + + * + + Upper HN LYS+ 11 - HB2 LYS+ 11 3.83 1 0.02 0.11 * Upper HB ILE 14 - HN LYS+ 17 4.10 2 0.02 0.22 * + Upper HA SER 15 - HN ASP- 78 3.83 6 0.07 0.18 + * + + + + Upper HA ILE 38 - HN THR 39 3.52 7 0.07 0.12 +++ + *+ + Upper HB2 LEU 43 - HN ASP- 44 4.07 4 0.07 0.15 + + * + Upper HB VAL 52 - HN ARG+ 53 3.86 1 0.03 0.14 * Upper HN LYS+ 55 - HB3 LYS+ 55 3.61 1 0.02 0.13 * Upper HB2 LYS+ 55 - HN LYS+ 56 4.10 10 0.09 0.24 ++++ + + * ++ + Upper HB2 LYS+ 56 - HN ARG+ 57 3.79 19 0.36 0.56 ++++ +++++*+++++++++ Upper HN LYS+ 56 - HB3 LYS+ 56 3.42 11 0.13 0.26 ++++ + + + ++* + Upper HN LYS+ 60 - HB2 LYS+ 60 3.61 7 0.06 0.14 + ++ *++ + Upper HA2 GLY 66 - HN GLU- 68 3.83 20 0.16 0.19 ++++++++++++++++++*+ Upper HN ASN 75 - HB3 ASN 75 3.48 1 0.01 0.25 * Upper HB2 GLU- 77 - HN ASP- 78 3.42 1 0.02 0.49 * Upper HB3 PRO 33 - HN ALA 34 3.36 20 0.35 0.41 +++++++++++++++*++++ Upper HN ASP- 89 - HB2 ASP- 89 3.55 1 0.01 0.13 * Upper HB2 TYR 93 - HN VAL 94 4.23 5 0.05 0.24 + + + +* Upper HN PHE 36 - HB2 PHE 36 3.21 15 0.19 0.26 + ++ +*++++++++++ Upper HN LEU 26 - HG LEU 26 4.32 1 0.01 0.14 * Upper HD3 PRO 33 - HE2 LYS+ 56 6.60 1 0.02 0.10 * Upper HD2 PRO 33 - HE3 LYS+ 56 6.60 6 0.07 0.16 + + + * + + Upper HN LYS+ 72 - HG3 LYS+ 72 4.23 1 0.01 0.10 * Upper HN LYS+ 72 - HG2 LYS+ 72 4.23 1 0.01 0.11 * Upper QD1 ILE 38 - QG LYS+ 55 5.30 1 0.02 0.11 * Upper QD1 ILE 38 - HA LYS+ 55 5.88 1 0.03 0.11 * Upper HN ILE 14 - HN LYS+ 17 4.35 3 0.05 0.17 * + + Upper HN GLU- 16 - HN SER 19 4.79 1 0.01 0.12 * Upper HA LYS+ 17 - HN LYS+ 20 4.32 4 0.07 0.19 +++ * Upper HA SER 18 - HN SER 21 3.45 16 0.17 0.33 ++++++++ ++++ +*++ Upper HB2 LYS+ 20 - HN SER 21 4.04 4 0.05 0.30 +++ * Upper HB3 LYS+ 20 - HN SER 21 4.04 4 0.06 0.28 *++ + Upper HN LEU 22 - HA THR 64 4.57 3 0.05 0.14 + +* Upper HN ASP- 44 - HN TYR 45 4.35 20 0.13 0.15 ++++++++++++++*+++++ Upper HN TRP 50 - HN THR 51 4.38 11 0.10 0.15 + +++* + + +++ + Upper HN THR 51 - HB THR 51 3.30 1 0.01 0.12 * Upper HN LYS+ 55 - HB2 LYS+ 55 3.61 1 0.01 0.18 * Upper HB3 LYS+ 56 - HN ARG+ 57 3.79 9 0.16 0.46 + + +*+++ + + Upper HN PHE 70 - HN ASP- 73 4.23 6 0.08 0.20 *+ ++++ Upper HN LEU 76 - HN GLU- 77 4.38 1 0.04 0.11 * Upper HN ASN 75 - HB2 ASN 75 3.48 1 0.01 0.21 * Upper HN ASP- 89 - HN ARG+ 90 3.95 20 0.15 0.32 +++++++++++++++++++* Upper HN LYS+ 20 - HB2 LYS+ 20 3.79 3 0.04 0.20 + +* Upper HN ASP- 44 - HN TRP 50 4.91 15 0.13 0.18 + ++++++ ++++ + ++* Upper HB2 TRP 67 - HN GLU- 68 4.26 20 0.17 0.19 ++++++++++++++++++*+ Upper HA SER 21 - HN VAL 65 5.25 1 0.04 0.10 * Upper HN VAL 40 - HB VAL 52 5.50 1 0.02 0.10 * Upper HN LYS+ 55 - QG2 VAL 61 5.13 1 0.02 0.23 * Upper QG2 ILE 85 - HN TYR 86 4.23 1 0.01 0.11 * Upper HB2 TRP 67 - HD1 TRP 67 3.61 20 0.19 0.23 ++++++++++++++++++*+ Upper QD PHE 32 - QD PRO 37 7.76 3 0.08 0.13 ++ * Upper QB LYS+ 56 - HN ARG+ 57 3.63 7 0.04 0.11 + ++ *+ + + Upper QB PHE 92 - HN VAL 94 4.92 1 0.03 0.12 * VdW HA SER 18 - O SER 21 2.20 1 0.10 0.20 * Angle PHI ALA 34 211.00 263.00 1 3.77 6.18 * Angle PSI ALA 34 132.00 160.00 1 2.85 5.49 * Angle PHI PHE 36 224.00 290.00 1 3.39 6.36 * Angle PSI LYS+ 56 108.00 128.00 8 4.88 7.86 + ++++* + + 54 violated distance constraints. 1 violated van der Waals constraint. 4 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.54 +/- 0.11 A (0.41..0.85 A) Average heavy atom RMSD to mean : 1.25 +/- 0.14 A (1.04..1.71 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 0.65 0.63 0.79 0.55 0.61 0.58 0.72 0.91 0.76 0.75 0.66 0.76 0.73 0.82 0.62 0.55 0.84 0.62 0.77 0.42 2 1.66 0.73 0.97 0.76 0.73 0.59 0.89 0.75 0.68 0.81 0.63 0.95 0.46 1.01 0.79 0.80 0.94 0.77 0.83 0.54 3 1.74 1.60 0.54 0.50 0.64 0.69 0.59 0.93 0.98 0.74 0.80 0.64 0.74 0.83 0.71 0.62 1.07 0.48 0.66 0.45 4 1.72 1.85 1.44 0.66 0.79 0.87 0.45 1.00 1.11 0.92 0.93 0.58 0.94 0.72 0.80 0.64 1.21 0.66 0.68 0.59 5 1.72 1.91 1.73 1.80 0.70 0.75 0.65 0.95 0.98 0.69 0.77 0.69 0.82 0.84 0.69 0.58 1.09 0.59 0.61 0.48 6 1.77 1.56 1.53 1.84 1.73 0.63 0.64 0.97 0.78 0.74 0.83 0.80 0.69 0.86 0.57 0.70 0.85 0.57 0.88 0.47 7 1.76 1.66 1.73 1.83 1.65 1.78 0.74 0.83 0.53 0.78 0.47 0.76 0.60 0.87 0.68 0.67 0.86 0.55 0.82 0.42 8 1.72 1.89 1.61 1.49 1.68 1.71 1.80 1.02 0.96 0.91 0.85 0.59 0.88 0.70 0.75 0.67 1.03 0.61 0.70 0.51 9 1.75 1.54 1.71 1.78 1.94 1.81 1.81 1.83 0.76 0.82 0.77 0.97 0.75 0.85 0.85 0.92 1.18 0.89 0.84 0.68 10 1.70 1.58 1.87 1.93 1.98 1.80 1.50 1.80 1.66 0.82 0.52 1.02 0.70 0.92 0.72 0.89 0.83 0.82 1.00 0.61 11 1.62 1.72 1.82 1.89 1.86 1.77 1.77 1.89 1.73 1.63 0.77 0.90 0.84 0.82 0.58 0.72 1.15 0.67 0.85 0.57 12 1.57 1.48 1.57 1.81 1.93 1.77 1.66 1.80 1.70 1.66 1.70 0.85 0.68 0.89 0.78 0.72 1.04 0.67 0.77 0.51 13 1.86 1.94 1.59 1.67 1.80 1.89 1.63 1.67 1.88 1.82 1.89 1.84 0.97 0.75 0.78 0.68 1.13 0.63 0.76 0.57 14 1.72 1.46 1.53 1.91 1.93 1.83 1.77 1.79 1.58 1.83 1.77 1.53 1.98 0.98 0.76 0.74 0.92 0.72 0.90 0.54 15 1.88 1.89 1.71 1.58 1.95 1.88 1.81 1.75 1.77 1.85 1.69 1.86 1.74 1.82 0.73 0.73 1.15 0.78 0.87 0.63 16 2.05 1.98 1.79 1.82 1.90 1.89 1.86 1.92 1.92 1.88 1.83 2.04 1.88 1.96 1.74 0.62 0.86 0.65 0.88 0.46 17 1.66 1.72 1.54 1.69 1.79 1.74 1.62 1.63 1.77 1.73 1.68 1.63 1.66 1.55 1.77 1.92 1.05 0.60 0.78 0.45 18 1.99 2.11 2.11 2.36 2.18 2.10 2.06 2.14 2.29 1.99 2.11 2.11 2.18 2.11 2.38 2.24 2.06 1.06 1.23 0.85 19 1.85 1.84 1.42 1.71 1.56 1.54 1.69 1.73 1.83 1.97 1.85 1.64 1.78 1.80 1.87 1.88 1.78 2.24 0.72 0.41 20 2.02 1.84 1.65 1.82 1.84 1.84 1.92 2.08 1.79 2.21 2.08 1.87 2.00 1.88 1.91 2.00 1.92 2.48 1.70 0.59 mean 1.20 1.17 1.04 1.22 1.28 1.20 1.16 1.21 1.23 1.25 1.24 1.16 1.27 1.20 1.28 1.39 1.13 1.71 1.20 1.43 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.70 +/- 0.10 A (0.55..0.91 A) (heavy): 1.78 +/- 0.13 A (1.57..2.05 A) Structure 2 (bb ): 0.78 +/- 0.14 A (0.46..1.01 A) (heavy): 1.75 +/- 0.18 A (1.46..2.11 A) Structure 3 (bb ): 0.71 +/- 0.16 A (0.48..1.07 A) (heavy): 1.67 +/- 0.16 A (1.42..2.11 A) Structure 4 (bb ): 0.80 +/- 0.20 A (0.45..1.21 A) (heavy): 1.79 +/- 0.19 A (1.44..2.36 A) Structure 5 (bb ): 0.73 +/- 0.15 A (0.50..1.09 A) (heavy): 1.84 +/- 0.14 A (1.56..2.18 A) Structure 6 (bb ): 0.74 +/- 0.11 A (0.57..0.97 A) (heavy): 1.78 +/- 0.13 A (1.53..2.10 A) Structure 7 (bb ): 0.70 +/- 0.12 A (0.47..0.87 A) (heavy): 1.75 +/- 0.12 A (1.50..2.06 A) Structure 8 (bb ): 0.76 +/- 0.16 A (0.45..1.03 A) (heavy): 1.79 +/- 0.16 A (1.49..2.14 A) Structure 9 (bb ): 0.89 +/- 0.11 A (0.75..1.18 A) (heavy): 1.79 +/- 0.16 A (1.54..2.29 A) Structure 10 (bb ): 0.83 +/- 0.16 A (0.52..1.11 A) (heavy): 1.81 +/- 0.17 A (1.50..2.21 A) Structure 11 (bb ): 0.81 +/- 0.12 A (0.58..1.15 A) (heavy): 1.80 +/- 0.13 A (1.62..2.11 A) Structure 12 (bb ): 0.76 +/- 0.14 A (0.47..1.04 A) (heavy): 1.75 +/- 0.17 A (1.48..2.11 A) Structure 13 (bb ): 0.80 +/- 0.15 A (0.58..1.13 A) (heavy): 1.83 +/- 0.15 A (1.59..2.18 A) Structure 14 (bb ): 0.78 +/- 0.13 A (0.46..0.98 A) (heavy): 1.78 +/- 0.18 A (1.46..2.11 A) Structure 15 (bb ): 0.85 +/- 0.11 A (0.70..1.15 A) (heavy): 1.83 +/- 0.16 A (1.58..2.38 A) Structure 16 (bb ): 0.73 +/- 0.09 A (0.57..0.88 A) (heavy): 1.92 +/- 0.11 A (1.74..2.24 A) Structure 17 (bb ): 0.72 +/- 0.12 A (0.55..1.05 A) (heavy): 1.73 +/- 0.13 A (1.54..2.06 A) Structure 18 (bb ): 1.03 +/- 0.13 A (0.83..1.23 A) (heavy): 2.17 +/- 0.13 A (1.99..2.48 A) Structure 19 (bb ): 0.69 +/- 0.13 A (0.48..1.06 A) (heavy): 1.77 +/- 0.18 A (1.42..2.24 A) Structure 20 (bb ): 0.82 +/- 0.14 A (0.61..1.23 A) (heavy): 1.94 +/- 0.19 A (1.65..2.48 A) Mean structure (bb ): 0.54 +/- 0.11 A (0.41..0.85 A) (heavy): 1.25 +/- 0.14 A (1.04..1.71 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 7.81 8.38 0.00 0.00 2 ALA : 6.75 6.90 0.69 1.19 3 ASP- : 4.81 4.98 0.83 2.60 4 THR : 3.49 4.25 1.13 2.21 5 GLY : 1.63 1.78 0.56 0.87 6 GLU- : 0.76 1.39 0.46 1.16 7 VAL : 0.64 0.75 0.09 0.18 8 GLN : 0.64 1.38 0.10 1.29 9 PHE : 0.54 1.87 0.10 1.88 10 MET : 0.50 1.07 0.09 1.04 11 LYS+ : 0.47 1.21 0.07 1.13 12 PRO : 0.44 0.53 0.04 0.07 13 PHE : 0.48 1.56 0.11 1.62 14 ILE : 0.35 0.59 0.09 0.41 15 SER : 0.38 0.59 0.03 0.42 16 GLU- : 0.46 0.94 0.03 0.70 17 LYS+ : 0.47 1.02 0.05 0.91 18 SER : 0.43 0.71 0.05 0.40 19 SER : 0.35 0.73 0.08 0.56 20 LYS+ : 0.40 1.66 0.11 1.69 21 SER : 0.47 0.64 0.17 0.42 22 LEU : 0.40 0.70 0.09 0.42 23 GLU- : 0.44 1.41 0.06 1.41 24 ILE : 0.47 0.61 0.03 0.40 25 PRO : 0.63 0.69 0.06 0.10 26 LEU : 0.64 0.98 0.05 0.71 27 GLY : 0.71 0.73 0.04 0.08 28 PHE : 0.70 1.61 0.04 1.20 29 ASN : 0.56 0.97 0.04 0.76 30 GLU- : 0.64 1.36 0.04 1.06 31 TYR : 0.71 1.28 0.04 0.73 32 PHE : 0.56 0.97 0.07 0.84 33 PRO : 0.49 0.51 0.02 0.04 34 ALA : 0.47 0.47 0.01 0.02 35 PRO : 0.50 0.53 0.01 0.02 36 PHE : 0.42 1.52 0.01 1.35 37 PRO : 0.38 0.37 0.04 0.08 38 ILE : 0.41 0.50 0.07 0.22 39 THR : 0.36 0.56 0.07 0.37 40 VAL : 0.39 0.75 0.06 0.67 41 ASP- : 0.39 1.08 0.08 0.85 42 LEU : 0.34 0.47 0.07 0.26 43 LEU : 0.43 0.61 0.05 0.31 44 ASP- : 0.62 1.10 0.08 0.71 45 TYR : 0.95 2.21 0.18 2.13 46 SER : 1.04 1.52 0.28 0.85 47 GLY : 0.75 0.74 0.17 0.17 48 ARG+ : 0.59 2.09 0.07 1.74 49 SER : 0.52 0.55 0.08 0.15 50 TRP : 0.36 0.60 0.05 0.33 51 THR : 0.29 0.43 0.04 0.22 52 VAL : 0.28 0.72 0.02 0.65 53 ARG+ : 0.32 1.13 0.04 1.03 54 MET : 0.32 0.50 0.07 0.36 55 LYS+ : 0.33 1.28 0.09 1.12 56 LYS+ : 0.43 1.02 0.08 1.03 57 ARG+ : 0.55 1.72 0.09 1.28 58 GLY : 0.66 0.64 0.08 0.09 59 GLU- : 0.54 1.47 0.03 1.26 60 LYS+ : 0.51 1.64 0.12 1.53 61 VAL : 0.38 0.41 0.08 0.15 62 PHE : 0.32 1.79 0.04 1.77 63 LEU : 0.34 0.56 0.09 0.43 64 THR : 0.28 0.66 0.07 0.58 65 VAL : 0.24 0.80 0.02 0.75 66 GLY : 0.21 0.21 0.02 0.03 67 TRP : 0.20 0.31 0.02 0.23 68 GLU- : 0.16 1.03 0.03 1.00 69 ASN : 0.21 0.53 0.03 0.41 70 PHE : 0.30 0.87 0.02 0.85 71 VAL : 0.30 0.35 0.02 0.11 72 LYS+ : 0.31 1.40 0.02 1.27 73 ASP- : 0.39 0.98 0.03 0.81 74 ASN : 0.51 0.99 0.03 0.73 75 ASN : 0.58 0.92 0.05 0.54 76 LEU : 0.79 1.18 0.20 1.00 77 GLU- : 0.55 1.20 0.04 0.98 78 ASP- : 0.41 1.08 0.04 0.93 79 GLY : 0.40 0.40 0.08 0.14 80 LYS+ : 0.37 1.34 0.06 1.27 81 TYR : 0.39 1.15 0.07 1.02 82 LEU : 0.39 0.99 0.08 1.02 83 GLN : 0.38 1.09 0.04 0.99 84 PHE : 0.42 1.19 0.03 1.01 85 ILE : 0.44 0.70 0.07 0.47 86 TYR : 0.48 1.85 0.09 1.92 87 ASP- : 0.57 1.46 0.26 1.29 88 ARG+ : 0.88 2.04 0.24 1.66 89 ASP- : 0.66 1.00 0.12 0.78 90 ARG+ : 0.55 2.00 0.06 2.05 91 THR : 0.44 0.78 0.08 0.64 92 PHE : 0.37 1.08 0.08 1.02 93 TYR : 0.36 1.84 0.05 1.82 94 VAL : 0.38 0.60 0.06 0.34 95 ILE : 0.40 0.88 0.08 0.72 96 ILE : 0.49 0.99 0.08 0.76 97 TYR : 0.66 1.22 0.19 1.46 98 GLY : 1.34 1.68 0.53 0.93 99 HIS : 2.61 4.25 0.82 2.60 100 ASN : 3.40 4.50 0.85 2.73 101 MET : 4.52 5.32 0.89 2.50 102 CYS : 6.41 6.99 0.00 0.00