Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.41 16 10.2 0.65 0 3.5 0.15 1 59.3 5.75 2 3.85 20 11.9 0.65 0 3.1 0.16 1 62.3 5.11 3 3.88 20 12.4 0.64 0 3.8 0.14 0 50.8 4.17 4 4.31 22 11.9 0.65 0 3.6 0.17 3 80.6 11.75 5 4.41 20 12.6 0.81 0 3.5 0.19 1 60.9 5.04 6 4.45 21 12.4 0.66 0 4.2 0.18 0 58.9 4.45 7 4.53 25 13.1 0.64 1 3.7 0.21 1 43.2 5.40 8 4.56 16 12.9 0.84 0 3.7 0.17 1 52.1 5.22 9 4.58 18 12.6 0.62 2 5.6 0.21 1 63.2 6.77 10 4.59 21 12.8 0.64 2 4.2 0.21 2 69.5 8.48 11 4.61 25 13.7 0.65 0 4.7 0.19 1 68.4 5.61 12 4.64 20 12.6 0.80 1 4.3 0.25 0 51.9 3.60 13 4.66 21 12.1 0.78 1 3.5 0.22 2 54.0 5.14 14 4.69 19 11.8 0.82 0 3.3 0.17 0 56.5 4.52 15 4.80 21 12.5 0.67 2 4.4 0.29 1 58.6 9.36 16 4.82 26 14.3 0.65 0 3.1 0.17 1 76.1 5.65 17 4.83 26 14.2 0.65 0 3.5 0.18 1 81.5 6.62 18 4.88 16 11.6 0.76 2 5.7 0.29 1 69.3 5.29 19 4.90 20 13.2 0.69 0 3.4 0.17 1 64.6 5.76 20 5.08 17 12.3 0.80 2 4.5 0.30 1 62.1 6.08 Ave 4.52 21 12.5 0.70 1 4.0 0.20 1 62.2 5.99 +/- 0.39 3 0.9 0.07 1 0.7 0.05 1 9.7 1.86 Min 3.41 16 10.2 0.62 0 3.1 0.14 0 43.2 3.60 Max 5.08 26 14.3 0.84 2 5.7 0.30 3 81.5 11.75 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 HIS+ 14 3.05 3 0.06 0.28 + * + Upper HA VAL 13 - HN ASN 15 3.24 7 0.21 0.50 ++ +++* + Upper HA SER 49 - HB2 SER 49 2.74 4 0.08 0.31 + + *+ Upper HA LYS+ 108 - HN GLU- 109 2.49 1 0.14 0.22 * Upper HA LYS+ 108 - HN LYS+ 110 2.49 20 0.47 0.50 ++++++++*+++++++++++ Upper HA LEU 90 - HN GLY 92 2.96 19 0.31 0.48 +++++*++ +++++++++++ Upper HN VAL 65 - HB VAL 65 3.42 2 0.02 0.27 * + Upper HN THR 38 - HB THR 38 3.36 1 0.09 0.26 * Upper HB THR 38 - HN THR 39 3.76 2 0.12 0.37 * + Upper HA ILE 100 - HB ILE 101 3.89 17 0.22 0.27 +++++++++++ +++++* Upper HN ASP- 36 - HB2 ASP- 36 3.70 2 0.03 0.26 + * Upper HB2 ASP- 36 - HN ALA 37 3.42 3 0.10 0.47 + * + Upper HA ASN 57 - HN GLY 58 3.05 3 0.06 0.52 * ++ Upper HA SER 49 - HB3 SER 49 2.74 13 0.18 0.28 ++*+ + ++++++ ++ Upper HN LEU 74 - HB3 LEU 74 3.36 4 0.12 0.32 + + *+ Upper HN LEU 74 - HB2 LEU 74 3.36 3 0.11 0.34 + +* Upper HN GLU- 45 - HG3 GLU- 45 4.11 2 0.03 0.20 + * Upper HE1 TRP 51 - HB3 PRO 59 4.38 1 0.03 0.23 * Upper HE1 TRP 51 - HB2 PRO 59 4.38 2 0.11 0.76 + * Upper HB3 LYS+ 20 - HD2 PRO 31 6.07 1 0.06 0.38 * Upper HN GLN 102 - HN ALA 103 3.89 20 0.35 0.62 ++++++++*+++++++++++ Upper HN ASP- 36 - HN ALA 37 3.55 5 0.19 0.84 + * + + + Upper HB VAL 94 - HN THR 95 3.83 1 0.07 0.21 * Upper HN ALA 33 - HN PHE 34 3.95 20 0.37 0.43 +*++++++++++++++++++ Upper HN TRP 51 - HB2 TRP 51 2.90 2 0.07 0.67 *+ Upper HN ALA 93 - HN VAL 94 3.52 20 0.65 0.68 +++++++++++++++++*++ Upper HN LYS+ 108 - HA LYS+ 108 2.59 4 0.10 0.30 + +* + Upper HA THR 39 - HN VAL 40 3.27 1 0.02 0.35 * Upper HN GLU- 75 - HA GLU- 75 2.59 2 0.07 0.29 * + Upper HA ASN 89 - HN LEU 90 3.39 2 0.05 0.24 *+ Upper HN VAL 94 - HA VAL 94 2.49 20 0.38 0.38 ++++++++*+++++++++++ Upper HA GLU- 109 - HN LYS+ 110 2.52 20 0.57 0.65 +++++++++++++++*++++ Upper HN VAL 62 - HB VAL 62 3.24 2 0.03 0.28 + * Upper HN ILE 19 - HN PHE 34 3.27 1 0.07 0.23 * Upper HB2 LYS+ 44 - HN GLU- 45 3.55 1 0.02 0.41 * Upper HA VAL 87 - HN SER 88 3.08 2 0.02 0.24 + * Upper HN VAL 87 - HN SER 88 3.52 1 0.03 0.22 * Upper HB3 ASP- 36 - HN ALA 37 3.42 4 0.08 0.36 + + * + Upper HN ALA 37 - HA THR 38 4.23 8 0.21 0.64 ++ * + + ++ + Upper HA ARG+ 53 - HN GLU- 54 3.24 20 0.28 0.40 +++++++++*++++++++++ Upper HN THR 38 - HN THR 39 3.80 20 0.57 0.82 +++++++++++++*++++++ Upper HN ASN 57 - HN GLY 58 3.24 2 0.08 0.35 * + Upper HN SER 77 - HB2 LYS+ 78 4.01 3 0.04 0.23 + + * Upper HN SER 77 - HB3 LYS+ 78 4.01 4 0.06 0.34 * + + + Upper HA LYS+ 78 - HN THR 79 3.18 1 0.02 0.46 * Upper HB3 LYS+ 78 - HN THR 79 3.52 1 0.06 0.37 * Upper HB2 LYS+ 78 - HN THR 79 3.52 19 0.27 0.37 +++++++++++++++*++ + Upper HA PRO 52 - HN ARG+ 53 2.77 6 0.18 0.66 + + + *++ Upper HA GLU- 56 - HN ASN 57 2.68 5 0.13 0.80 + *+ ++ Upper HN THR 95 - HN THR 96 4.01 20 0.35 0.39 ++++++++++++++++++*+ Upper HA GLU- 12 - HN ASN 15 3.39 1 0.10 0.31 * Upper HN VAL 47 - HN ILE 48 2.56 6 0.19 0.22 * + ++ + + Upper HN ALA 91 - HA ALA 91 2.62 5 0.06 0.31 + + + *+ Upper HN TRP 51 - HE3 TRP 51 4.69 6 0.17 0.80 ++ + + +* Upper HN LYS+ 78 - HG3 LYS+ 78 4.26 12 0.20 0.33 +++ + +*+++ ++ + Upper HN LYS+ 78 - HG2 LYS+ 78 4.26 3 0.13 0.34 *+ + Upper HE1 TRP 51 - HN GLY 58 4.73 2 0.08 0.31 * + Upper QB LYS+ 20 - HN VAL 94 5.14 1 0.15 0.23 * Upper HN THR 46 - QB GLU- 50 4.40 18 0.28 0.45 ++++++++++++++*+++ Upper HA THR 46 - QB SER 49 3.28 3 0.14 0.35 + +* Upper QG ARG+ 53 - HN LYS+ 55 4.21 2 0.12 0.42 * + Upper QB LYS+ 55 - HN GLU- 56 3.90 1 0.01 0.21 * Upper QG LYS+ 78 - QG2 THR 79 4.43 1 0.04 0.21 * Upper QB GLU- 109 - HN LYS+ 110 3.71 2 0.08 0.36 * + Angle PSI PRO 35 119.00 149.00 2 1.73 6.62 + * Angle PSI TRP 51 110.00 138.00 1 1.49 11.75 * Angle PHI ARG+ 53 285.00 305.00 1 1.42 5.29 * Angle PSI ARG+ 53 314.00 334.00 7 4.53 9.36 ++ + + + * + Angle PHI GLU- 54 256.00 286.00 3 2.33 6.67 + * + Angle PSI ASN 76 320.00 344.00 1 1.57 5.65 * Angle PSI ALA 93 109.00 151.00 5 4.45 6.77 + ++* + 64 violated distance constraints. 7 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 2.03 +/- 0.37 A (1.46..2.66 A) Average heavy atom RMSD to mean : 2.66 +/- 0.37 A (2.14..3.35 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 2.73 2.46 3.86 2.68 2.37 3.56 3.15 3.11 3.47 2.82 2.61 2.67 3.06 3.05 3.30 2.90 2.20 3.56 3.40 2.11 2 3.58 1.83 3.64 2.56 2.58 2.51 2.35 2.59 3.45 2.11 3.10 2.16 2.15 2.91 3.63 2.93 2.56 2.37 3.52 1.75 3 3.32 2.34 3.57 2.39 2.26 2.63 2.82 2.39 3.44 2.38 3.05 1.85 2.13 2.74 3.03 2.92 1.91 2.43 3.36 1.57 4 4.73 4.45 4.51 3.22 3.17 3.82 3.15 4.01 1.99 3.64 3.14 3.49 3.47 2.85 3.62 3.17 3.12 3.50 2.93 2.55 5 3.51 3.17 3.02 4.18 2.45 3.09 2.41 3.39 3.05 2.55 2.82 2.08 2.11 2.71 3.46 2.51 2.20 2.69 2.93 1.68 6 3.55 3.37 3.23 4.07 3.29 2.94 3.19 3.30 2.65 2.52 2.45 2.23 2.84 2.09 2.81 2.64 1.93 2.90 2.70 1.57 7 4.48 3.22 3.43 4.75 3.86 3.87 3.41 3.41 3.59 2.83 3.61 2.60 2.40 2.72 3.81 3.37 2.81 2.87 3.50 2.30 8 3.90 3.23 3.59 4.09 3.43 4.23 4.20 3.10 3.14 2.39 2.91 2.85 2.65 3.18 4.00 2.91 2.92 3.08 3.52 2.12 9 4.04 2.98 2.98 4.94 3.96 4.00 4.07 3.96 3.94 2.75 3.65 3.01 2.79 3.79 4.39 3.45 3.13 3.26 4.30 2.59 10 4.39 4.41 4.53 2.78 4.21 3.64 4.55 4.11 4.97 3.44 2.87 3.33 3.59 2.37 3.58 3.20 2.90 3.02 2.54 2.31 11 3.63 3.09 3.36 4.75 3.50 3.51 3.71 3.35 3.71 4.51 2.97 2.18 2.53 2.98 3.79 2.41 2.45 2.94 3.59 1.86 12 3.36 3.80 3.76 4.00 3.57 3.33 4.47 3.61 4.36 3.82 3.71 3.30 3.28 2.53 3.09 3.35 2.54 3.77 2.86 2.17 13 3.59 3.06 2.87 4.38 3.26 3.03 3.71 3.87 3.82 4.19 3.27 4.20 2.33 2.60 3.00 2.54 2.08 1.98 3.11 1.55 14 3.79 2.63 2.74 4.25 2.60 3.55 3.33 3.42 3.28 4.55 3.50 3.91 3.27 3.03 3.71 2.95 2.57 2.68 3.48 1.90 15 4.15 3.99 3.85 3.67 3.88 3.07 3.87 4.21 4.74 3.19 4.19 3.67 3.60 4.02 2.61 3.09 2.27 2.96 1.94 1.78 16 4.30 4.61 4.01 4.58 4.53 3.83 4.85 5.00 5.25 4.46 4.77 4.17 3.87 4.66 3.45 3.72 2.88 3.61 2.88 2.66 17 3.85 3.90 3.78 4.21 3.39 3.37 4.30 4.10 4.39 4.24 3.26 4.34 3.25 3.80 4.12 4.50 2.51 3.34 3.57 2.14 18 2.99 3.43 2.84 4.08 3.00 2.97 3.84 3.94 3.98 4.01 3.37 3.28 3.07 3.24 3.68 3.97 3.33 2.91 2.85 1.46 19 4.43 3.39 3.48 4.13 3.82 3.76 3.97 4.12 4.24 3.83 4.15 4.69 2.75 3.70 3.91 4.58 3.99 3.76 3.21 2.13 20 4.32 4.41 4.23 3.65 4.09 3.50 4.46 4.58 5.09 3.51 4.60 3.95 4.00 4.27 2.74 3.65 4.41 3.80 3.95 2.35 mean 2.72 2.25 2.14 3.16 2.31 2.20 2.94 2.80 3.09 3.01 2.59 2.72 2.21 2.35 2.58 3.35 2.76 2.16 2.77 2.96 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 3.00 +/- 0.45 A (2.20..3.86 A) (heavy): 3.89 +/- 0.47 A (2.99..4.73 A) Structure 2 (bb ): 2.72 +/- 0.54 A (1.83..3.64 A) (heavy): 3.53 +/- 0.64 A (2.34..4.61 A) Structure 3 (bb ): 2.61 +/- 0.52 A (1.83..3.57 A) (heavy): 3.47 +/- 0.60 A (2.34..4.53 A) Structure 4 (bb ): 3.33 +/- 0.46 A (1.99..4.01 A) (heavy): 4.22 +/- 0.50 A (2.78..4.94 A) Structure 5 (bb ): 2.70 +/- 0.41 A (2.08..3.46 A) (heavy): 3.59 +/- 0.49 A (2.60..4.53 A) Structure 6 (bb ): 2.63 +/- 0.38 A (1.93..3.30 A) (heavy): 3.53 +/- 0.36 A (2.97..4.23 A) Structure 7 (bb ): 3.13 +/- 0.46 A (2.40..3.82 A) (heavy): 4.05 +/- 0.47 A (3.22..4.85 A) Structure 8 (bb ): 3.01 +/- 0.40 A (2.35..4.00 A) (heavy): 3.94 +/- 0.44 A (3.23..5.00 A) Structure 9 (bb ): 3.36 +/- 0.56 A (2.39..4.39 A) (heavy): 4.14 +/- 0.66 A (2.98..5.25 A) Structure 10 (bb ): 3.14 +/- 0.49 A (1.99..3.94 A) (heavy): 4.10 +/- 0.54 A (2.78..4.97 A) Structure 11 (bb ): 2.80 +/- 0.50 A (2.11..3.79 A) (heavy): 3.79 +/- 0.54 A (3.09..4.77 A) Structure 12 (bb ): 3.05 +/- 0.38 A (2.45..3.77 A) (heavy): 3.89 +/- 0.40 A (3.28..4.69 A) Structure 13 (bb ): 2.60 +/- 0.50 A (1.85..3.49 A) (heavy): 3.53 +/- 0.48 A (2.75..4.38 A) Structure 14 (bb ): 2.83 +/- 0.51 A (2.11..3.71 A) (heavy): 3.61 +/- 0.60 A (2.60..4.66 A) Structure 15 (bb ): 2.76 +/- 0.42 A (1.94..3.79 A) (heavy): 3.79 +/- 0.46 A (2.74..4.74 A) Structure 16 (bb ): 3.42 +/- 0.47 A (2.61..4.39 A) (heavy): 4.37 +/- 0.48 A (3.45..5.25 A) Structure 17 (bb ): 3.03 +/- 0.39 A (2.41..3.72 A) (heavy): 3.92 +/- 0.42 A (3.25..4.50 A) Structure 18 (bb ): 2.57 +/- 0.39 A (1.91..3.13 A) (heavy): 3.50 +/- 0.42 A (2.84..4.08 A) Structure 19 (bb ): 3.00 +/- 0.46 A (1.98..3.77 A) (heavy): 3.93 +/- 0.44 A (2.75..4.69 A) Structure 20 (bb ): 3.17 +/- 0.51 A (1.94..4.30 A) (heavy): 4.06 +/- 0.52 A (2.74..5.09 A) Mean structure (bb ): 2.03 +/- 0.37 A (1.46..2.66 A) (heavy): 2.65 +/- 0.37 A (2.14..3.35 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 7.56 8.45 0.00 0.00 11 ALA : 5.64 5.80 0.78 1.26 12 GLU- : 3.44 4.96 0.97 2.68 13 VAL : 2.85 3.62 1.00 1.62 14 HIS+ : 2.77 4.75 1.20 3.33 15 ASN : 1.73 2.57 0.84 2.02 16 GLN : 1.26 1.91 0.26 1.12 17 LEU : 1.05 1.43 0.06 0.93 18 GLU- : 0.92 1.44 0.09 0.96 19 ILE : 0.84 0.99 0.04 0.45 20 LYS+ : 0.79 1.03 0.08 0.57 21 PHE : 0.71 1.16 0.06 0.91 22 ARG+ : 0.76 1.46 0.11 1.22 23 LEU : 0.91 1.35 0.12 0.75 24 THR : 1.31 1.70 0.22 0.49 25 ASP- : 1.56 2.09 0.28 0.96 26 GLY : 2.12 2.14 0.76 0.87 27 SER : 1.39 1.52 0.38 0.87 28 ASP- : 1.05 1.53 0.16 0.83 29 ILE : 0.95 1.21 0.06 0.62 30 GLY : 1.21 1.22 0.13 0.26 31 PRO : 1.12 1.18 0.09 0.14 32 LYS+ : 1.05 1.87 0.12 1.17 33 ALA : 1.08 1.17 0.07 0.10 34 PHE : 1.07 1.77 0.18 0.98 35 PRO : 1.40 1.72 0.27 0.51 36 ASP- : 1.57 2.55 0.45 1.47 37 ALA : 1.53 1.78 0.48 0.82 38 THR : 1.42 1.82 0.32 0.74 39 THR : 1.56 1.93 0.30 0.81 40 VAL : 1.45 1.57 0.09 0.24 41 SER : 1.56 1.75 0.06 0.31 42 ALA : 1.32 1.33 0.06 0.09 43 LEU : 0.99 1.42 0.06 1.04 44 LYS+ : 1.03 1.66 0.06 1.06 45 GLU- : 1.14 1.94 0.06 1.42 46 THR : 0.97 1.07 0.05 0.32 47 VAL : 0.94 1.01 0.04 0.13 48 ILE : 1.10 1.21 0.04 0.28 49 SER : 1.20 1.42 0.14 0.43 50 GLU- : 1.12 1.70 0.20 1.29 51 TRP : 1.27 1.53 0.20 1.43 52 PRO : 1.61 1.75 0.25 0.55 53 ARG+ : 2.25 4.43 0.53 2.62 54 GLU- : 2.43 3.68 0.79 2.06 55 LYS+ : 3.08 4.02 0.84 2.17 56 GLU- : 4.26 5.62 0.74 2.09 57 ASN : 3.66 4.82 0.87 2.70 58 GLY : 2.29 2.33 0.71 0.88 59 PRO : 1.65 2.02 0.52 1.08 60 LYS+ : 1.60 2.62 0.50 1.60 61 THR : 1.15 1.35 0.10 0.26 62 VAL : 1.39 1.79 0.11 0.65 63 LYS+ : 1.47 2.56 0.13 1.50 64 GLU- : 1.06 1.76 0.17 1.17 65 VAL : 0.89 1.21 0.10 0.60 66 LYS+ : 0.75 1.32 0.10 1.34 67 LEU : 0.77 1.16 0.10 0.90 68 ILE : 0.82 0.99 0.10 0.51 69 SER : 1.23 1.41 0.09 0.50 70 ALA : 1.55 1.63 0.05 0.09 71 GLY : 1.41 1.42 0.05 0.08 72 LYS+ : 1.24 1.86 0.08 0.93 73 VAL : 1.02 1.22 0.08 0.65 74 LEU : 1.01 1.48 0.29 1.01 75 GLU- : 1.13 2.06 0.32 1.43 76 ASN : 1.55 2.10 0.21 1.15 77 SER : 1.59 1.89 0.22 0.60 78 LYS+ : 1.29 1.72 0.19 0.94 79 THR : 1.32 1.45 0.13 0.23 80 VAL : 1.37 1.50 0.06 0.16 81 LYS+ : 1.44 2.06 0.06 1.21 82 ASP- : 1.55 1.80 0.13 0.78 83 TYR : 1.75 2.94 0.21 2.30 84 ARG+ : 1.90 3.62 0.31 2.62 85 SER : 2.13 2.37 0.24 0.56 86 PRO : 2.81 3.16 0.38 0.66 87 VAL : 2.44 2.90 0.47 1.16 88 SER : 2.05 2.63 0.61 1.33 89 ASN : 1.61 2.76 0.47 1.82 90 LEU : 1.32 1.85 0.14 1.18 91 ALA : 1.32 1.32 0.14 0.19 92 GLY : 1.20 1.19 0.05 0.05 93 ALA : 0.99 0.98 0.01 0.02 94 VAL : 0.81 0.87 0.02 0.17 95 THR : 0.75 0.84 0.03 0.16 96 THR : 0.74 0.95 0.05 0.53 97 MET : 0.68 1.09 0.12 0.89 98 HIS+ : 0.60 1.15 0.06 0.87 99 VAL : 0.61 0.77 0.07 0.33 100 ILE : 0.66 1.05 0.11 0.75 101 ILE : 0.92 1.13 0.10 0.35 102 GLN : 1.23 1.63 0.13 0.86 103 ALA : 1.68 1.76 0.23 0.42 104 PRO : 2.19 2.53 0.39 0.66 105 VAL : 2.05 2.24 0.28 0.84 106 THR : 2.85 3.29 0.34 0.94 107 GLU- : 3.46 4.26 0.55 1.59 108 LYS+ : 3.44 4.54 0.78 2.22 109 GLU- : 3.90 5.44 1.22 3.48 110 LYS+ : 3.39 4.86 0.65 2.93 111 LYS+ : 2.68 3.01 0.43 1.57 112 PRO : 2.60 2.54 0.35 0.58 113 LYS+ : 3.75 4.31 0.58 2.28 114 GLY : 5.31 5.42 0.75 1.11 115 ASP- : 6.02 6.62 0.80 2.38 116 PRO : 6.77 7.07 0.91 1.61 117 LYS+ : 6.97 8.44 0.83 2.80 118 MET : 6.51 7.19 0.77 2.37 119 ASN : 5.77 6.28 0.78 2.48 120 LYS+ : 4.83 6.55 0.79 3.23 121 CYS : 2.92 3.10 0.74 1.33 122 VAL : 2.57 3.02 0.62 1.43 123 CYS : 4.31 4.63 0.97 1.52 124 SER : 6.78 7.24 0.85 1.44 125 VAL : 9.40 9.97 0.93 1.89 126 MET : 11.70 12.64 0.00 0.00