Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 13.47 30 20.6 1.45 1 4.7 0.23 6 120.6 8.39 2 13.62 30 20.2 1.44 0 5.5 0.19 7 137.8 9.33 3 13.67 35 21.0 1.45 1 4.6 0.21 6 121.4 9.42 4 13.69 30 21.1 1.42 1 5.0 0.23 5 119.0 11.13 5 13.75 36 21.0 1.44 1 5.3 0.21 6 119.7 8.73 6 13.75 30 20.8 1.44 2 4.7 0.29 5 106.2 10.48 7 13.81 32 20.9 1.43 1 5.4 0.23 7 124.2 10.03 8 13.82 32 20.8 1.45 2 5.1 0.21 7 129.3 8.83 9 13.85 31 20.6 1.44 1 3.9 0.21 5 121.0 9.79 10 13.93 35 21.4 1.43 1 5.2 0.25 7 121.1 10.37 11 13.94 31 20.4 1.44 0 4.9 0.19 9 142.5 11.54 12 13.98 32 21.6 1.43 0 6.2 0.17 5 138.9 10.23 13 13.99 31 20.4 1.41 0 5.1 0.19 6 116.7 11.52 14 14.00 28 21.1 1.44 1 6.5 0.24 5 126.8 9.92 15 14.16 32 20.7 1.44 1 5.1 0.30 8 142.0 10.94 16 14.18 33 21.1 1.43 0 5.0 0.18 6 105.9 10.60 17 14.20 31 21.1 1.43 2 5.8 0.27 5 117.4 10.25 18 14.25 29 20.3 1.44 1 5.7 0.21 4 115.9 9.92 19 14.25 33 21.8 1.44 0 5.7 0.20 8 132.3 9.48 20 14.33 32 21.2 1.43 0 5.3 0.17 7 120.3 9.75 Ave 13.93 32 20.9 1.44 1 5.2 0.22 6 124.0 10.03 +/- 0.23 2 0.4 0.01 1 0.6 0.04 1 10.2 0.85 Min 13.47 28 20.2 1.41 0 3.9 0.17 4 105.9 8.39 Max 14.33 36 21.8 1.45 2 6.5 0.30 9 142.5 11.54 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 13 - HN ASN 15 3.27 8 0.22 0.34 +*+ + +++ + Upper HA PRO 59 - HN LYS+ 60 2.74 5 0.28 0.71 + + * ++ Upper HA ARG+ 53 - HN GLU- 54 3.27 19 0.33 0.38 + ++++++++*+++++++++ Upper HA PRO 52 - HA ARG+ 53 3.11 20 1.16 1.21 +++++++++++++++++++* Upper HA LYS+ 108 - HN LYS+ 110 2.52 20 0.45 0.47 *+++++++++++++++++++ Upper HA LEU 90 - HN GLY 92 2.99 20 0.30 0.49 +++++*++++++++++++++ Upper HA ASN 15 - HB3 GLU- 18 3.86 20 0.48 0.54 +++++++++++++++++*++ Upper HN TRP 51 - HB2 TRP 51 2.90 20 0.48 0.64 ++++++++++++++++++*+ Upper HN THR 38 - HB THR 38 3.39 1 0.07 0.24 * Upper HB2 LYS+ 78 - HN THR 79 3.52 6 0.12 0.29 *+ ++ + + Upper HA ILE 100 - HB ILE 101 3.92 12 0.20 0.33 + ++++ ++++ * + + Upper HN GLN 102 - HN ALA 103 3.89 20 0.34 0.64 +++++++++++++++++*++ Upper HN MET 97 - HA HIS+ 98 3.27 20 1.44 1.45 *+++++++++++++++++++ Upper HN LYS+ 20 - HN MET 97 3.64 4 0.14 0.25 +* + + Upper HB VAL 94 - HN THR 95 3.83 1 0.04 0.25 * Upper HN ALA 33 - HN PHE 34 3.98 20 0.47 0.49 ++++++++++++++++*+++ Upper HA ASN 15 - HN LEU 17 3.21 20 0.35 0.40 +++++++++++++*++++++ Upper HB2 LEU 17 - HN GLU- 18 3.86 20 0.59 0.64 +++++++++++++++++++* Upper HA GLN 16 - HN LEU 17 3.02 20 0.54 0.55 ++++++++++++++++++*+ Upper HN LEU 17 - HB3 LEU 17 3.55 20 0.26 0.29 +++++++++++++++++*++ Upper HN ALA 93 - HN VAL 94 3.55 20 0.68 0.80 ++++++++++++++*+++++ Upper HN LYS+ 78 - HB3 LYS+ 78 3.33 2 0.03 0.29 * + Upper HN LYS+ 108 - HA LYS+ 108 2.59 4 0.11 0.25 + * ++ Upper HA THR 39 - HN VAL 40 3.27 1 0.02 0.31 * Upper HN GLU- 75 - HA GLU- 75 2.62 1 0.07 0.22 * Upper HA ASN 89 - HN LEU 90 3.39 3 0.06 0.21 * + + Upper HN VAL 94 - HA VAL 94 2.49 20 0.37 0.37 *+++++++++++++++++++ Upper HN LYS+ 32 - HA ALA 33 3.05 20 1.38 1.39 +++*++++++++++++++++ Upper HA LYS+ 20 - HN LYS+ 32 3.58 7 0.18 0.27 + + * + + + + Upper HA GLU- 109 - HN LYS+ 110 2.52 20 0.55 0.56 ++++++++++++++++*+++ Upper HN VAL 99 - HA ILE 100 3.42 20 1.20 1.22 +++++++++++++++++*++ Upper HN HIS+ 14 - HA ASN 15 3.52 16 0.40 0.55 ++++ +++++++++ ++* Upper HN ASN 119 - HA LYS+ 120 2.99 20 0.65 0.68 +++++++++++++++++++* Upper HB ILE 48 - HN GLU- 50 3.24 5 0.14 0.28 + * ++ + Upper HA VAL 87 - HN SER 88 3.21 2 0.05 0.27 *+ Upper HN LYS+ 60 - HN THR 61 2.87 13 0.18 0.31 ++* + ++++ + ++ ++ Upper HN ALA 37 - HA THR 38 4.23 14 0.23 0.34 +++++++ +* + ++ ++ Upper HN THR 38 - HN THR 39 3.80 20 0.58 0.78 ++++++++*+++++++++++ Upper HN SER 77 - HB3 LYS+ 78 4.01 7 0.15 0.30 + + + ++ +* Upper HN LEU 74 - HB3 LEU 74 3.49 1 0.08 0.22 * Upper HA GLU- 56 - HN ASN 57 2.71 4 0.06 0.38 + + + * Upper HN THR 95 - HN THR 96 4.01 20 0.39 0.41 ++++++++++++++++*+++ Upper HG LEU 17 - HN GLU- 18 4.45 2 0.10 0.23 + * Upper HN LYS+ 78 - HG3 LYS+ 78 4.26 4 0.10 0.34 +* ++ Upper HN LYS+ 78 - HG2 LYS+ 78 4.26 5 0.14 0.34 + + +* + Upper HE1 TRP 51 - HN GLY 58 4.76 7 0.15 0.36 + +++ ++ * Upper HA TRP 51 - HE3 TRP 51 4.78 19 0.30 0.35 ++++++++++++++++*+ + Upper QB HIS+ 14 - HA ASN 15 4.06 16 0.31 0.49 +++ +*+++ +++++++ + Upper QB LYS+ 20 - HN VAL 94 4.61 16 0.25 0.35 +++++ ++++*+ + ++++ Upper QG ARG+ 53 - HN LYS+ 55 4.24 1 0.10 0.21 * Upper QB LYS+ 55 - HN ASN 57 4.43 1 0.07 0.21 * Upper QG PRO 59 - QD LYS+ 60 5.08 3 0.05 0.25 + * + Upper QD PRO 59 - HN LYS+ 60 4.09 14 0.33 0.54 +++ + ++++*++ ++ + Upper QD PRO 59 - QG LYS+ 60 5.20 8 0.13 0.37 + + + + ++ +* Upper HB ILE 101 - QE2 GLN 102 5.97 1 0.01 0.22 * Angle PHI LEU 17 229.00 273.00 1 3.74 5.01 * Angle PSI LEU 17 116.00 146.00 6 4.73 5.58 + ++ + * + Angle PSI VAL 47 304.00 324.00 3 3.63 7.02 + + * Angle PHI ILE 48 291.00 311.00 5 4.17 7.25 * + + ++ Angle PHI ARG+ 53 285.00 305.00 3 3.03 6.21 + * + Angle PSI ARG+ 53 314.00 334.00 11 5.73 11.54 +++ ++++*+ ++ Angle PHI GLU- 54 256.00 286.00 15 5.00 8.22 +++ + ++++*++ ++ + + Angle PSI VAL 62 316.00 336.00 1 1.29 5.14 * Angle PHI VAL 94 245.00 279.00 13 5.43 7.15 + +++ + +*++++++ Angle PHI MET 97 248.00 292.00 20 9.83 11.52 ++++++++++++*+++++++ Angle PSI MET 97 120.00 166.00 18 5.43 6.55 ++++* +++++++++++ ++ Angle PHI VAL 99 242.00 268.00 20 8.77 10.04 +++++*++++++++++++++ Angle PSI VAL 99 121.00 143.00 8 4.85 5.80 +++* ++ + + 55 violated distance constraints. 13 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 1.65 +/- 0.21 A (1.34..2.10 A) Average heavy atom RMSD to mean : 2.30 +/- 0.25 A (1.95..2.72 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 10..108.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 2.60 1.74 2.44 2.22 2.82 1.79 2.36 1.71 2.03 1.71 2.22 2.18 2.56 2.12 2.50 2.74 2.24 2.56 2.41 1.48 2 3.69 2.45 1.72 2.65 2.73 2.78 2.44 2.79 2.98 2.84 2.64 2.43 2.17 2.46 2.43 2.83 2.31 2.59 2.25 1.84 3 2.58 3.40 2.40 2.19 2.60 2.02 2.63 2.20 2.16 2.37 2.22 2.15 2.44 1.91 2.19 2.55 2.33 2.39 2.74 1.51 4 3.55 2.55 3.37 2.54 2.61 2.30 2.26 2.63 2.72 2.86 2.56 2.35 1.92 2.50 2.29 2.60 2.29 2.52 2.30 1.68 5 2.88 3.71 2.99 3.54 2.21 2.53 2.48 2.57 2.34 2.90 2.33 2.58 2.90 2.47 1.80 2.36 1.92 2.92 2.91 1.76 6 3.87 3.49 3.54 3.43 3.27 2.62 2.89 2.82 2.48 3.17 2.30 2.93 2.56 2.59 2.35 1.51 2.43 2.34 3.50 1.95 7 2.57 3.77 2.70 3.30 3.28 3.64 1.81 1.81 2.10 2.16 2.09 1.84 2.10 1.92 2.02 2.49 2.13 2.03 2.74 1.34 8 3.30 3.48 3.53 3.14 3.37 4.10 2.71 2.14 2.51 2.36 2.12 1.61 2.66 2.16 1.99 2.89 2.32 2.37 2.56 1.60 9 2.40 3.67 2.87 3.69 3.31 3.77 2.65 2.92 2.06 1.89 2.28 1.72 2.73 1.86 2.38 2.76 2.33 2.34 2.47 1.53 10 3.23 4.07 3.15 3.69 3.29 3.85 3.17 3.24 3.05 2.47 1.99 2.10 2.66 2.38 2.41 2.43 2.09 2.45 2.81 1.63 11 2.51 3.90 3.10 3.89 3.64 4.23 3.00 3.27 2.68 3.41 2.26 2.09 3.03 2.03 2.83 3.16 2.70 2.49 2.47 1.84 12 3.10 3.60 3.03 3.57 3.25 3.48 3.00 2.96 3.07 2.98 2.87 2.08 2.60 1.65 2.13 2.65 2.04 2.35 2.88 1.50 13 3.14 3.49 3.10 3.39 3.53 4.08 2.66 2.39 2.70 2.93 3.11 3.00 2.53 2.03 1.90 2.74 2.33 2.18 2.39 1.41 14 3.70 3.04 3.48 2.84 4.06 3.50 3.12 3.84 3.82 3.81 4.11 3.77 3.59 2.52 2.18 2.55 2.24 2.42 2.80 1.80 15 3.05 3.60 2.68 3.65 3.45 3.80 2.84 3.05 2.64 3.36 2.55 2.46 3.01 3.88 2.09 2.72 2.17 2.18 2.66 1.43 16 3.25 3.39 2.75 3.27 2.54 3.37 2.79 2.87 2.99 3.25 3.45 2.98 2.71 3.23 2.96 2.37 1.79 2.63 2.56 1.46 17 3.69 3.57 3.64 3.29 3.37 2.41 3.60 3.90 3.65 3.58 4.10 3.69 3.70 3.45 3.82 3.44 2.57 1.97 3.52 1.95 18 3.09 3.35 3.07 3.34 2.69 3.51 3.04 3.21 2.95 2.90 3.44 2.90 3.21 3.45 3.08 2.40 3.61 2.67 2.51 1.50 19 3.63 3.27 3.32 3.31 4.01 3.23 3.12 3.37 3.38 3.64 3.44 3.33 3.23 3.31 3.19 3.67 2.79 3.77 3.27 1.74 20 3.30 3.22 3.60 3.36 3.69 4.43 3.66 3.50 3.23 3.69 3.37 3.65 3.40 3.88 3.57 3.26 4.36 3.16 4.30 2.10 mean 2.12 2.52 2.05 2.37 2.36 2.72 1.96 2.24 2.04 2.38 2.39 2.12 2.10 2.63 2.13 1.95 2.62 2.07 2.45 2.69 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.26 +/- 0.35 A (1.71..2.82 A) (heavy): 3.19 +/- 0.44 A (2.40..3.87 A) Structure 2 (bb ): 2.53 +/- 0.29 A (1.72..2.98 A) (heavy): 3.49 +/- 0.33 A (2.55..4.07 A) Structure 3 (bb ): 2.30 +/- 0.25 A (1.74..2.74 A) (heavy): 3.15 +/- 0.34 A (2.58..3.64 A) Structure 4 (bb ): 2.41 +/- 0.27 A (1.72..2.86 A) (heavy): 3.38 +/- 0.31 A (2.55..3.89 A) Structure 5 (bb ): 2.46 +/- 0.32 A (1.80..2.92 A) (heavy): 3.36 +/- 0.40 A (2.54..4.06 A) Structure 6 (bb ): 2.60 +/- 0.41 A (1.51..3.50 A) (heavy): 3.63 +/- 0.44 A (2.41..4.43 A) Structure 7 (bb ): 2.17 +/- 0.32 A (1.79..2.78 A) (heavy): 3.08 +/- 0.38 A (2.57..3.77 A) Structure 8 (bb ): 2.34 +/- 0.33 A (1.61..2.89 A) (heavy): 3.27 +/- 0.42 A (2.39..4.10 A) Structure 9 (bb ): 2.29 +/- 0.37 A (1.71..2.82 A) (heavy): 3.13 +/- 0.44 A (2.40..3.82 A) Structure 10 (bb ): 2.38 +/- 0.28 A (1.99..2.98 A) (heavy): 3.38 +/- 0.34 A (2.90..4.07 A) Structure 11 (bb ): 2.51 +/- 0.43 A (1.71..3.17 A) (heavy): 3.37 +/- 0.52 A (2.51..4.23 A) Structure 12 (bb ): 2.28 +/- 0.29 A (1.65..2.88 A) (heavy): 3.19 +/- 0.35 A (2.46..3.77 A) Structure 13 (bb ): 2.22 +/- 0.34 A (1.61..2.93 A) (heavy): 3.18 +/- 0.41 A (2.39..4.08 A) Structure 14 (bb ): 2.50 +/- 0.28 A (1.92..3.03 A) (heavy): 3.57 +/- 0.35 A (2.84..4.11 A) Structure 15 (bb ): 2.23 +/- 0.30 A (1.65..2.72 A) (heavy): 3.19 +/- 0.45 A (2.46..3.88 A) Structure 16 (bb ): 2.25 +/- 0.28 A (1.79..2.83 A) (heavy): 3.08 +/- 0.34 A (2.40..3.67 A) Structure 17 (bb ): 2.60 +/- 0.42 A (1.51..3.52 A) (heavy): 3.56 +/- 0.42 A (2.41..4.36 A) Structure 18 (bb ): 2.28 +/- 0.23 A (1.79..2.70 A) (heavy): 3.17 +/- 0.33 A (2.40..3.77 A) Structure 19 (bb ): 2.46 +/- 0.30 A (1.97..3.27 A) (heavy): 3.44 +/- 0.34 A (2.79..4.30 A) Structure 20 (bb ): 2.72 +/- 0.37 A (2.25..3.52 A) (heavy): 3.61 +/- 0.39 A (3.16..4.43 A) Mean structure (bb ): 1.65 +/- 0.21 A (1.34..2.10 A) (heavy): 2.29 +/- 0.25 A (1.95..2.72 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 4.39 5.41 0.00 0.00 11 ALA : 3.21 3.36 0.75 1.04 12 GLU- : 3.18 4.41 0.77 1.94 13 VAL : 2.05 2.84 0.67 1.72 14 HIS+ : 1.29 2.67 0.71 2.53 15 ASN : 0.66 1.40 0.17 1.14 16 GLN : 0.67 1.20 0.02 0.78 17 LEU : 0.62 0.75 0.02 0.11 18 GLU- : 0.56 0.81 0.05 0.54 19 ILE : 0.52 0.74 0.03 0.40 20 LYS+ : 0.45 0.72 0.04 0.51 21 PHE : 0.44 0.98 0.03 0.85 22 ARG+ : 0.49 1.58 0.07 1.43 23 LEU : 0.58 0.88 0.10 0.62 24 THR : 0.79 1.10 0.13 0.37 25 ASP- : 1.13 1.73 0.20 1.03 26 GLY : 1.72 1.77 0.64 0.79 27 SER : 1.03 1.48 0.59 1.19 28 ASP- : 0.83 1.17 0.12 0.58 29 ILE : 0.71 0.85 0.07 0.51 30 GLY : 0.76 0.75 0.07 0.13 31 PRO : 0.67 0.71 0.03 0.06 32 LYS+ : 0.63 1.07 0.02 0.63 33 ALA : 0.70 0.73 0.03 0.04 34 PHE : 0.88 1.22 0.02 0.76 35 PRO : 1.11 1.21 0.21 0.36 36 ASP- : 1.10 1.76 0.24 1.26 37 ALA : 1.73 1.98 0.45 0.68 38 THR : 1.68 1.91 0.24 0.70 39 THR : 1.81 2.09 0.21 0.77 40 VAL : 1.55 1.64 0.08 0.35 41 SER : 1.29 1.50 0.07 0.40 42 ALA : 0.94 0.94 0.06 0.08 43 LEU : 0.89 1.71 0.06 1.17 44 LYS+ : 0.73 1.23 0.05 0.72 45 GLU- : 0.68 1.23 0.04 0.90 46 THR : 0.73 0.85 0.04 0.15 47 VAL : 0.76 0.84 0.03 0.13 48 ILE : 0.88 0.92 0.03 0.17 49 SER : 1.13 1.23 0.04 0.39 50 GLU- : 1.08 1.53 0.03 1.01 51 TRP : 1.18 1.22 0.07 0.40 52 PRO : 1.49 1.48 0.07 0.14 53 ARG+ : 1.91 3.06 0.19 1.45 54 GLU- : 1.90 3.06 0.52 1.73 55 LYS+ : 2.51 3.98 0.65 1.83 56 GLU- : 3.80 5.57 0.79 2.39 57 ASN : 2.90 3.56 0.46 1.45 58 GLY : 1.61 1.64 0.50 0.74 59 PRO : 1.27 1.44 0.29 0.62 60 LYS+ : 1.78 2.56 0.50 1.41 61 THR : 1.14 1.23 0.10 0.25 62 VAL : 0.79 1.12 0.10 0.59 63 LYS+ : 0.90 2.00 0.16 1.42 64 GLU- : 0.65 1.66 0.17 1.41 65 VAL : 0.54 0.81 0.07 0.53 66 LYS+ : 0.49 1.29 0.07 1.24 67 LEU : 0.53 1.01 0.07 0.87 68 ILE : 0.72 0.85 0.12 0.43 69 SER : 1.18 1.35 0.08 0.45 70 ALA : 1.55 1.64 0.06 0.11 71 GLY : 1.43 1.45 0.06 0.11 72 LYS+ : 1.28 1.91 0.08 0.87 73 VAL : 1.22 1.49 0.09 0.67 74 LEU : 1.19 1.71 0.27 1.24 75 GLU- : 1.42 2.68 0.78 2.61 76 ASN : 1.98 2.88 0.44 1.37 77 SER : 2.08 2.44 0.27 0.73 78 LYS+ : 1.76 2.53 0.29 1.21 79 THR : 1.22 1.26 0.15 0.27 80 VAL : 1.13 1.35 0.09 0.23 81 LYS+ : 1.26 2.03 0.09 1.22 82 ASP- : 1.35 1.81 0.17 0.82 83 TYR : 1.59 2.95 0.27 2.28 84 ARG+ : 1.40 3.06 0.32 2.60 85 SER : 1.70 2.11 0.32 0.75 86 PRO : 2.50 2.94 0.54 0.98 87 VAL : 2.13 2.51 0.52 1.20 88 SER : 2.10 2.87 0.85 1.74 89 ASN : 1.79 3.08 0.93 2.69 90 LEU : 1.20 1.71 0.17 1.11 91 ALA : 0.92 0.96 0.19 0.22 92 GLY : 0.79 0.79 0.06 0.07 93 ALA : 0.70 0.70 0.02 0.04 94 VAL : 0.63 0.96 0.02 0.70 95 THR : 0.55 0.66 0.02 0.19 96 THR : 0.47 0.77 0.04 0.51 97 MET : 0.40 0.98 0.01 0.88 98 HIS+ : 0.45 1.38 0.06 1.15 99 VAL : 0.43 0.44 0.02 0.11 100 ILE : 0.48 1.01 0.06 0.78 101 ILE : 0.59 0.89 0.10 0.53 102 GLN : 0.76 1.61 0.10 1.29 103 ALA : 1.24 1.42 0.39 0.79 104 PRO : 2.08 2.79 0.66 1.36 105 VAL : 1.69 2.25 0.64 1.62 106 THR : 2.91 3.74 0.54 1.37 107 GLU- : 3.20 3.97 0.51 1.79 108 LYS+ : 3.44 4.84 0.84 2.42 109 GLU- : 4.19 5.71 0.96 2.61 110 LYS+ : 3.82 5.61 0.91 3.61 111 LYS+ : 3.19 4.33 0.66 2.52 112 PRO : 3.15 3.05 0.59 0.92 113 LYS+ : 4.85 6.26 0.84 2.77 114 GLY : 6.04 6.16 0.90 1.20 115 ASP- : 6.32 6.85 0.95 2.38 116 PRO : 6.87 7.47 1.10 1.81 117 LYS+ : 6.87 8.23 1.02 3.04 118 MET : 6.52 7.25 0.92 2.90 119 ASN : 5.88 6.45 0.99 2.43 120 LYS+ : 4.69 6.44 0.97 3.43 121 CYS : 2.84 3.16 0.59 1.19 122 VAL : 2.55 2.88 0.54 1.14 123 CYS : 4.42 4.80 0.62 1.08 124 SER : 6.69 7.09 0.60 0.90 125 VAL : 9.16 9.76 0.87 1.73 126 MET : 11.30 11.85 0.00 0.00