Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.93 8 8.7 0.52 0 3.4 0.16 0 19.6 2.40 2 1.99 11 9.8 0.52 0 3.0 0.16 0 18.7 2.29 3 1.99 9 10.1 0.48 0 3.7 0.16 0 26.4 3.63 4 2.11 13 10.5 0.45 0 3.5 0.17 0 21.1 2.39 5 2.18 13 10.7 0.41 0 3.5 0.17 0 32.8 2.62 6 2.23 10 10.9 0.48 0 3.4 0.17 0 18.8 3.02 7 2.38 11 11.0 0.51 0 3.9 0.16 0 22.3 1.84 8 2.40 12 10.1 0.57 0 3.5 0.19 1 27.7 5.79 9 2.42 13 12.0 0.42 0 3.5 0.16 0 27.3 2.40 10 2.49 13 11.0 0.51 1 3.4 0.21 0 22.6 2.43 11 2.50 13 11.9 0.53 0 3.6 0.16 0 21.3 2.52 12 2.53 11 11.9 0.52 0 3.7 0.17 0 35.0 3.04 13 2.54 13 11.8 0.49 0 4.4 0.19 0 24.8 2.95 14 2.55 14 11.4 0.48 0 4.3 0.17 0 26.3 4.21 15 2.58 11 10.5 0.48 0 5.1 0.19 0 27.3 4.93 16 2.60 19 11.9 0.49 0 3.8 0.17 0 25.0 3.32 17 2.60 14 12.0 0.52 0 3.8 0.17 0 24.0 2.88 18 2.63 14 11.3 0.47 1 4.4 0.25 0 23.1 3.06 19 2.78 9 11.2 0.52 1 5.0 0.20 0 28.1 3.14 20 2.88 11 11.3 0.65 1 4.8 0.28 0 41.4 4.87 Ave 2.42 12 11.0 0.50 0 3.9 0.18 0 25.7 3.19 +/- 0.26 2 0.8 0.05 0 0.6 0.03 0 5.5 1.00 Min 1.93 8 8.7 0.41 0 3.0 0.16 0 18.7 1.84 Max 2.88 19 12.0 0.65 1 5.1 0.28 1 41.4 5.79 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 84 - HB VAL 84 2.77 2 0.04 0.21 + * Upper HA THR 62 - HB THR 62 2.83 1 0.01 0.21 * Upper HB3 LEU 68 - HN LYS+ 69 3.70 2 0.09 0.31 + * Upper HB2 LEU 68 - HN LYS+ 69 3.70 1 0.01 0.29 * Upper HN VAL 4 - HB VAL 4 3.27 2 0.15 0.23 +* Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 5 0.09 0.38 +* ++ + Upper HA ALA 24 - HN GLY 25 3.24 2 0.09 0.24 + * Upper HA LYS+ 32 - HB2 LEU 35 3.58 1 0.02 0.36 * Upper HB2 LEU 35 - HN GLU- 36 4.10 1 0.01 0.24 * Upper HN ASP- 54 - HB2 ASP- 54 3.45 1 0.01 0.26 * Upper HN ASP- 54 - HB3 ASP- 54 3.45 10 0.17 0.37 ++ ++ ++ + * ++ Upper HB2 GLN 56 - HN LEU 57 3.64 12 0.19 0.26 ++++++ ++* ++ + Upper HN ARG+ 47 - HA ALA 81 4.01 8 0.17 0.29 ++* + +++ + Upper HA LYS+ 33 - HB3 GLU- 36 3.36 5 0.10 0.24 + ++ + * Upper HN LEU 68 - HG LEU 68 3.11 1 0.03 0.21 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 5 0.11 0.22 + ++ + * Upper HN LEU 61 - HG LEU 61 3.89 1 0.01 0.26 * Upper HB2 HIS 80 - HD2 HIS 80 3.59 18 0.22 0.24 ++++++++ ++++*++++ + Upper HB3 TYR 5 - QD1 LEU 7 5.94 1 0.03 0.20 * Upper HA GLU- 36 - QG2 THR 41 5.23 1 0.09 0.20 * Upper HN HIS 80 - HN ALA 81 4.32 5 0.14 0.24 + +* + + Upper HN ILE 48 - HN LEU 61 4.51 1 0.09 0.22 * Upper HB2 ASP- 6 - HN LEU 7 4.04 5 0.07 0.23 + + + +* Upper HB3 ASP- 6 - HN LEU 7 4.04 5 0.08 0.26 + + * ++ Upper HN ASP- 6 - HB3 ASP- 6 3.24 1 0.06 0.22 * Upper HB THR 62 - HN ASP- 63 3.89 4 0.18 0.65 ++ + * Upper HN SER 27 - HN LEU 28 4.26 1 0.09 0.21 * Upper HN VAL 73 - HB VAL 73 3.08 1 0.02 0.41 * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 6 0.13 0.52 ++ ++ + * Upper HN ASP- 55 - HB3 ASP- 55 3.52 10 0.17 0.38 ++++ ++ ++ + * Upper HN ASP- 55 - HA ASP- 55 2.68 5 0.09 0.21 + + + * + Upper HA2 GLY 53 - HN ASP- 55 4.14 1 0.03 0.24 * Upper HA1 GLY 53 - HN ASP- 55 4.14 2 0.03 0.32 *+ Upper HN GLN 56 - HB3 GLN 56 3.30 19 0.41 0.57 +++++++*+++++++++ ++ Upper HB2 ASP- 55 - HN GLN 56 3.95 12 0.32 0.52 ++++ +++ ++ + +* Upper HA PHE 51 - HN GLN 56 3.70 12 0.25 0.34 ++ + ++* ++ ++++ Upper HN SER 67 - HN LYS+ 69 4.51 1 0.06 0.28 * Upper HA LEU 61 - HN THR 62 2.96 8 0.17 0.32 *+ + ++ ++ + Upper HB THR 41 - HN THR 42 3.21 3 0.06 0.27 + * + Upper HB THR 10 - HN THR 11 2.83 4 0.13 0.27 + + +* Upper HB2 ASP- 52 - HN GLY 53 3.24 2 0.06 0.22 * + Upper HA ASP- 52 - HN GLY 53 3.30 8 0.14 0.35 ++ + ++ + * + Upper HN ASP- 54 - HN GLN 56 3.39 1 0.02 0.25 * Upper HN LEU 50 - HN LEU 61 4.01 2 0.09 0.32 *+ Upper HN PHE 51 - HA LEU 57 5.00 1 0.04 0.25 * Upper HB3 ASP- 55 - HN GLN 56 3.95 3 0.15 0.30 + + * Upper HN ASP- 52 - HN GLN 56 2.40 2 0.14 0.29 * + Upper HA GLN 49 - HD2 HIS 80 4.60 10 0.20 0.23 + +++ +*+ + ++ Upper HA HIS 80 - HD2 HIS 80 4.34 20 0.28 0.33 ++++++++++++++++++*+ Upper HA HIS 80 - HE1 HIS 80 4.81 5 0.17 0.24 * + + + + Upper QB ASP- 54 - HN GLN 56 4.71 1 0.02 0.37 * Upper QB LEU 68 - HN LYS+ 69 3.33 1 0.01 0.23 * Angle PHI LEU 57 278.00 302.00 1 0.46 5.79 * 52 violated distance constraints. 1 violated angle constraint. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.56 +/- 0.12 A (0.37..0.90 A) Average heavy atom RMSD to mean : 1.14 +/- 0.11 A (1.00..1.46 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.60 0.75 0.66 0.90 0.81 0.69 0.60 0.93 1.06 0.49 0.69 0.93 0.94 0.89 1.07 0.68 0.89 0.66 0.60 0.53 2 1.17 0.87 0.66 0.77 0.78 0.50 0.64 0.85 1.05 0.56 0.73 0.95 0.97 0.59 1.09 0.50 0.94 0.68 0.62 0.49 3 1.56 1.75 0.62 0.72 0.62 0.97 0.74 0.81 1.07 0.83 0.87 0.85 0.92 1.10 1.01 0.89 0.87 0.63 0.71 0.59 4 1.56 1.46 1.53 0.55 0.52 0.70 0.69 0.63 0.84 0.64 0.82 0.70 0.69 0.85 0.96 0.70 0.60 0.60 0.76 0.37 5 1.84 1.74 1.43 1.40 0.43 0.75 0.87 0.61 0.80 0.94 0.84 0.68 0.62 0.91 0.99 0.73 0.69 0.67 0.76 0.47 6 1.83 1.74 1.41 1.42 1.14 0.75 0.75 0.64 0.77 0.88 0.73 0.61 0.68 0.91 0.92 0.72 0.70 0.63 0.69 0.41 7 1.33 1.24 1.90 1.53 1.69 1.66 0.71 0.78 0.98 0.74 0.66 0.96 0.87 0.64 1.12 0.48 0.82 0.75 0.67 0.50 8 1.25 1.27 1.66 1.64 1.91 1.79 1.47 0.92 0.97 0.68 0.73 0.88 0.85 0.82 1.11 0.64 0.90 0.52 0.72 0.51 9 1.85 1.79 1.79 1.34 1.51 1.65 1.63 1.91 0.93 0.96 0.80 0.90 0.79 1.02 0.94 0.77 0.66 0.85 0.83 0.57 10 1.90 1.98 1.67 1.67 1.48 1.47 1.86 1.85 1.76 1.08 0.90 0.62 0.62 1.09 1.32 0.94 0.95 0.93 1.07 0.74 11 1.25 1.23 1.77 1.50 1.87 1.88 1.43 1.46 1.76 2.07 0.79 0.95 1.02 0.83 1.20 0.73 0.97 0.74 0.69 0.59 12 1.58 1.59 1.85 1.79 1.60 1.66 1.41 1.71 1.83 1.85 1.61 0.92 0.96 0.83 1.10 0.58 0.90 0.78 0.62 0.55 13 1.81 1.77 1.60 1.51 1.35 1.23 1.76 1.77 1.74 1.36 1.88 1.74 0.60 1.11 1.20 0.89 0.85 0.75 0.92 0.63 14 1.95 2.02 1.56 1.58 1.32 1.36 1.79 1.89 1.74 1.29 2.05 1.86 1.40 1.12 1.22 0.84 0.74 0.74 0.94 0.62 15 1.58 1.54 1.86 1.80 1.75 1.80 1.52 1.52 2.05 1.76 1.75 1.63 1.84 1.85 1.08 0.74 1.13 0.88 0.93 0.71 16 1.81 1.78 1.82 1.66 1.80 1.83 1.88 1.93 1.71 2.07 1.98 2.11 1.86 2.12 1.98 1.17 1.06 1.05 1.11 0.90 17 1.31 1.11 1.82 1.53 1.72 1.70 1.18 1.36 1.55 1.85 1.35 1.47 1.68 1.82 1.65 1.87 0.80 0.65 0.58 0.46 18 1.59 1.67 1.69 1.34 1.65 1.67 1.66 1.62 1.55 1.63 1.70 1.89 1.65 1.63 1.85 1.84 1.59 0.71 0.91 0.61 19 1.47 1.55 1.34 1.61 1.48 1.45 1.54 1.38 1.92 1.66 1.69 1.57 1.58 1.52 1.47 1.96 1.59 1.48 0.69 0.44 20 1.48 1.55 1.55 1.64 1.53 1.49 1.41 1.69 1.82 1.84 1.52 1.20 1.64 1.68 1.67 2.07 1.46 1.78 1.41 0.52 mean 1.06 1.06 1.16 1.00 1.06 1.06 1.04 1.13 1.25 1.27 1.18 1.19 1.13 1.23 1.25 1.46 1.02 1.14 1.02 1.08 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.78 +/- 0.17 A (0.49..1.07 A) (heavy): 1.59 +/- 0.25 A (1.17..1.95 A) Structure 2 (bb ): 0.75 +/- 0.18 A (0.50..1.09 A) (heavy): 1.58 +/- 0.27 A (1.11..2.02 A) Structure 3 (bb ): 0.83 +/- 0.14 A (0.62..1.10 A) (heavy): 1.66 +/- 0.17 A (1.34..1.90 A) Structure 4 (bb ): 0.69 +/- 0.11 A (0.52..0.96 A) (heavy): 1.55 +/- 0.13 A (1.34..1.80 A) Structure 5 (bb ): 0.75 +/- 0.14 A (0.43..0.99 A) (heavy): 1.59 +/- 0.21 A (1.14..1.91 A) Structure 6 (bb ): 0.71 +/- 0.12 A (0.43..0.92 A) (heavy): 1.59 +/- 0.21 A (1.14..1.88 A) Structure 7 (bb ): 0.77 +/- 0.16 A (0.48..1.12 A) (heavy): 1.57 +/- 0.21 A (1.18..1.90 A) Structure 8 (bb ): 0.78 +/- 0.14 A (0.52..1.11 A) (heavy): 1.64 +/- 0.22 A (1.25..1.93 A) Structure 9 (bb ): 0.82 +/- 0.12 A (0.61..1.02 A) (heavy): 1.73 +/- 0.17 A (1.34..2.05 A) Structure 10 (bb ): 0.95 +/- 0.17 A (0.62..1.32 A) (heavy): 1.74 +/- 0.22 A (1.29..2.07 A) Structure 11 (bb ): 0.83 +/- 0.18 A (0.49..1.20 A) (heavy): 1.67 +/- 0.26 A (1.23..2.07 A) Structure 12 (bb ): 0.80 +/- 0.13 A (0.58..1.10 A) (heavy): 1.68 +/- 0.20 A (1.20..2.11 A) Structure 13 (bb ): 0.86 +/- 0.16 A (0.60..1.20 A) (heavy): 1.64 +/- 0.19 A (1.23..1.88 A) Structure 14 (bb ): 0.85 +/- 0.17 A (0.60..1.22 A) (heavy): 1.71 +/- 0.25 A (1.29..2.12 A) Structure 15 (bb ): 0.92 +/- 0.16 A (0.59..1.13 A) (heavy): 1.73 +/- 0.16 A (1.47..2.05 A) Structure 16 (bb ): 1.09 +/- 0.10 A (0.92..1.32 A) (heavy): 1.90 +/- 0.13 A (1.66..2.12 A) Structure 17 (bb ): 0.74 +/- 0.16 A (0.48..1.17 A) (heavy): 1.56 +/- 0.22 A (1.11..1.87 A) Structure 18 (bb ): 0.85 +/- 0.14 A (0.60..1.13 A) (heavy): 1.66 +/- 0.13 A (1.34..1.89 A) Structure 19 (bb ): 0.73 +/- 0.12 A (0.52..1.05 A) (heavy): 1.56 +/- 0.16 A (1.34..1.96 A) Structure 20 (bb ): 0.78 +/- 0.16 A (0.58..1.11 A) (heavy): 1.60 +/- 0.19 A (1.20..2.07 A) Mean structure (bb ): 0.56 +/- 0.12 A (0.37..0.90 A) (heavy): 1.14 +/- 0.11 A (1.00..1.46 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.36 2.31 0.00 0.00 2 THR : 0.89 1.43 0.18 0.79 3 GLU- : 0.45 1.18 0.20 0.90 4 VAL : 0.35 0.42 0.08 0.14 5 TYR : 0.32 2.60 0.05 2.49 6 ASP- : 0.31 1.17 0.07 1.14 7 LEU : 0.30 0.99 0.03 0.93 8 GLU- : 0.31 0.83 0.04 0.71 9 ILE : 0.30 0.50 0.05 0.35 10 THR : 0.29 0.67 0.10 0.63 11 THR : 0.22 0.27 0.03 0.06 12 ASN : 0.35 0.61 0.02 0.41 13 ALA : 0.49 0.53 0.02 0.04 14 THR : 0.41 0.49 0.06 0.22 15 ASP- : 0.33 0.90 0.04 0.83 16 PHE : 0.34 2.16 0.06 2.08 17 PRO : 0.31 0.37 0.02 0.04 18 MET : 0.32 0.69 0.02 0.54 19 GLU- : 0.35 0.98 0.03 0.82 20 LYS+ : 0.33 0.93 0.05 0.84 21 LYS+ : 0.33 1.59 0.05 1.57 22 TYR : 0.36 0.89 0.05 0.72 23 PRO : 0.39 0.44 0.04 0.07 24 ALA : 0.39 0.45 0.05 0.10 25 GLY : 0.37 0.40 0.05 0.08 26 MET : 0.35 0.89 0.06 0.66 27 SER : 0.37 0.40 0.05 0.12 28 LEU : 0.40 0.61 0.03 0.34 29 ASN : 0.44 0.85 0.03 0.62 30 ASP- : 0.47 0.83 0.04 0.59 31 LEU : 0.46 0.84 0.04 0.63 32 LYS+ : 0.43 1.16 0.04 1.17 33 LYS+ : 0.41 0.62 0.02 0.45 34 LYS+ : 0.40 0.95 0.01 0.74 35 LEU : 0.41 0.57 0.01 0.22 36 GLU- : 0.37 1.11 0.02 0.97 37 LEU : 0.32 0.35 0.04 0.14 38 VAL : 0.42 0.49 0.03 0.09 39 VAL : 0.42 0.46 0.03 0.14 40 GLY : 0.42 0.43 0.03 0.05 41 THR : 0.44 0.64 0.07 0.39 42 THR : 0.46 0.54 0.10 0.22 43 VAL : 0.57 0.68 0.04 0.14 44 ASP- : 0.56 0.92 0.04 0.54 45 SER : 0.44 0.49 0.04 0.08 46 MET : 0.37 0.84 0.06 0.78 47 ARG+ : 0.29 1.37 0.05 1.32 48 ILE : 0.28 0.55 0.04 0.43 49 GLN : 0.23 0.83 0.02 0.81 50 LEU : 0.27 0.67 0.05 0.49 51 PHE : 0.36 0.91 0.10 0.78 52 ASP- : 0.45 1.45 0.39 1.45 53 GLY : 1.09 1.14 0.45 0.59 54 ASP- : 2.00 3.54 1.03 2.22 55 ASP- : 0.88 1.43 0.41 0.94 56 GLN : 0.57 1.76 0.13 1.11 57 LEU : 0.66 0.84 0.08 0.42 58 LYS+ : 0.63 1.10 0.06 0.61 59 GLY : 0.59 0.60 0.14 0.22 60 GLU- : 0.48 1.04 0.09 0.84 61 LEU : 0.52 1.21 0.13 0.96 62 THR : 0.85 1.06 0.11 0.31 63 ASP- : 0.64 1.07 0.32 0.96 64 GLY : 0.55 0.56 0.22 0.22 65 ALA : 0.59 0.64 0.05 0.08 66 LYS+ : 0.41 0.81 0.06 0.56 67 SER : 0.36 0.46 0.06 0.20 68 LEU : 0.42 0.82 0.03 0.55 69 LYS+ : 0.42 0.81 0.02 0.65 70 ASP- : 0.41 0.85 0.02 0.55 71 LEU : 0.43 0.58 0.03 0.28 72 GLY : 0.47 0.51 0.07 0.15 73 VAL : 0.51 0.75 0.22 0.55 74 ARG+ : 0.31 1.37 0.18 1.25 75 ASP- : 0.35 1.17 0.05 1.17 76 GLY : 0.36 0.38 0.03 0.07 77 TYR : 0.30 0.82 0.04 0.75 78 ARG+ : 0.27 1.74 0.05 1.82 79 ILE : 0.28 0.44 0.06 0.32 80 HIS : 0.22 0.24 0.06 0.13 81 ALA : 0.25 0.29 0.06 0.09 82 VAL : 0.30 0.59 0.07 0.48 83 ASP- : 0.45 0.98 0.05 0.75 84 VAL : 0.59 0.80 0.04 0.41 85 THR : 0.76 0.82 0.03 0.13 86 GLY : 0.99 1.07 0.08 0.13 87 GLY : 1.35 1.55 0.27 0.56 88 ASN : 1.67 2.22 0.45 1.33 89 GLU- : 3.02 3.62 0.46 1.51 90 ASP- : 4.32 4.85 0.00 0.00