Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.52 3 8.3 0.39 0 3.6 0.17 0 23.1 1.73 2 1.63 10 9.2 0.37 0 3.0 0.16 0 26.2 3.01 3 1.74 10 9.7 0.42 0 2.8 0.17 0 27.2 2.09 4 1.89 6 10.4 0.31 0 4.2 0.17 0 22.6 2.11 5 1.94 10 9.4 0.36 0 3.6 0.17 0 35.5 4.98 6 1.99 10 10.3 0.37 0 3.8 0.19 0 25.6 3.71 7 2.01 10 10.7 0.32 0 4.2 0.19 0 28.4 4.03 8 2.06 8 10.4 0.36 0 3.8 0.17 0 37.8 4.46 9 2.12 10 10.3 0.49 0 4.0 0.17 0 28.1 2.97 10 2.21 8 11.2 0.41 0 3.7 0.17 0 34.6 2.71 11 2.25 9 10.2 0.37 1 4.7 0.21 2 48.5 5.91 12 2.25 9 10.6 0.50 0 4.2 0.20 1 36.9 5.67 13 2.34 8 10.1 0.48 0 4.5 0.18 0 38.3 4.83 14 2.44 8 10.4 0.65 1 3.7 0.29 0 25.0 4.88 15 2.50 14 12.1 0.39 0 4.0 0.16 0 19.7 2.47 16 2.51 11 11.6 0.50 0 3.5 0.19 0 38.0 4.13 17 2.53 11 11.1 0.48 2 4.4 0.25 0 25.3 2.27 18 2.55 12 11.6 0.39 1 5.1 0.25 0 30.0 2.95 19 2.56 12 12.6 0.43 0 4.9 0.18 0 31.7 2.86 20 2.56 13 11.2 0.57 0 4.0 0.18 0 24.6 4.70 Ave 2.18 10 10.6 0.43 0 4.0 0.19 0 30.4 3.62 +/- 0.32 2 1.0 0.08 1 0.6 0.03 0 7.0 1.24 Min 1.52 3 8.3 0.31 0 2.8 0.16 0 19.7 1.73 Max 2.56 14 12.6 0.65 2 5.1 0.29 2 48.5 5.91 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 3 0.03 0.23 + + * Upper HN ASP- 6 - HB2 ASP- 6 3.24 1 0.08 0.22 * Upper HN LEU 7 - HB3 LEU 7 3.55 2 0.08 0.23 + * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 3 0.07 0.50 + * + Upper HB2 LEU 35 - HN GLU- 36 4.11 2 0.02 0.29 *+ Upper HN GLN 56 - HB3 GLN 56 3.30 12 0.19 0.29 + ++ ++++*+ + ++ Upper HB2 LYS+ 58 - HN GLY 59 3.45 1 0.03 0.38 * Upper HB THR 62 - HN ASP- 63 3.89 2 0.19 0.65 * + Upper HN LYS+ 66 - HB3 LYS+ 66 3.52 1 0.11 0.23 * Upper HA VAL 73 - HN ARG+ 74 3.05 1 0.02 0.42 * Upper HN VAL 73 - HB VAL 73 3.08 2 0.04 0.43 + * Upper HN ASP- 75 - HB2 ASP- 75 3.24 1 0.05 0.20 * Upper HN ASP- 75 - HB3 ASP- 75 3.24 5 0.11 0.24 + +* + + Upper HA ASP- 52 - HN GLY 53 3.30 6 0.09 0.31 + ++ + + * Upper HA LYS+ 33 - HB3 GLU- 36 3.36 4 0.12 0.44 + + *+ Upper HA LYS+ 32 - HB2 LEU 35 3.58 2 0.04 0.50 *+ Upper HB3 PRO 23 - HN MET 26 4.11 1 0.10 0.23 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 4 0.11 0.23 + + + * Upper HN GLU- 36 - HG3 GLU- 36 4.32 1 0.02 0.32 * Upper HG LEU 50 - HA TYR 77 5.50 1 0.03 0.25 * Upper HB2 HIS 80 - HD2 HIS 80 3.59 18 0.22 0.24 +++*++++++++++ ++++ Upper HA LYS+ 33 - HG2 GLU- 36 4.14 2 0.09 0.38 + * Upper HB3 TYR 5 - QD1 LEU 7 5.94 2 0.05 0.24 + * Upper HG LEU 50 - QD1 ILE 79 3.95 1 0.02 0.28 * Upper HN ARG+ 47 - HA ALA 81 4.01 2 0.14 0.29 * + Upper HB2 ASP- 6 - HN LEU 7 4.04 1 0.05 0.22 * Upper HN ASP- 6 - HB3 ASP- 6 3.24 3 0.09 0.24 + + * Upper HN VAL 4 - HB VAL 4 3.27 2 0.16 0.24 * + Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 4 0.07 0.48 + + + * Upper HA SER 27 - HN LYS+ 66 4.14 2 0.12 0.24 + * Upper HB2 LEU 28 - HN ASN 29 3.55 1 0.06 0.23 * Upper HN ASP- 55 - HB3 ASP- 55 3.52 9 0.17 0.33 ++ + + ++ + *+ Upper HN ASP- 55 - HA ASP- 55 2.68 4 0.06 0.24 * ++ + Upper HA1 GLY 53 - HN ASP- 55 4.14 2 0.05 0.33 * + Upper HB2 LEU 68 - HN LYS+ 69 3.70 1 0.02 0.39 * Upper HB2 ARG+ 74 - HN ASP- 75 3.21 1 0.08 0.39 * Upper HB2 GLU- 36 - HN LEU 37 3.61 1 0.03 0.57 * Upper HA LEU 61 - HN THR 62 2.96 12 0.22 0.37 +++++ + +*++++ Upper HB THR 41 - HN THR 42 3.21 5 0.07 0.28 + + * + + Upper HB THR 10 - HN THR 11 2.83 3 0.12 0.26 + * + Upper HB3 LYS+ 58 - HN GLY 59 3.45 1 0.03 0.48 * Upper HN ASP- 83 - HB3 ASP- 83 3.27 2 0.05 0.22 * + Upper HN ASP- 83 - HB2 ASP- 83 3.27 1 0.05 0.20 * Upper HN ASP- 54 - HB3 ASP- 54 3.45 5 0.12 0.37 + +* + + Upper HN ASP- 54 - HN GLN 56 3.39 7 0.15 0.42 + + ++ + * + Upper HN LEU 50 - HN LEU 61 4.01 1 0.07 0.27 * Upper HN GLY 53 - HN ASP- 54 3.39 1 0.01 0.20 * Upper HN SER 67 - HN LYS+ 69 4.51 2 0.10 0.28 * + Upper HN GLN 56 - HB2 GLN 56 3.30 2 0.07 0.25 + * Upper HB3 ASP- 75 - HN GLY 76 3.61 1 0.02 0.21 * Upper HB2 TYR 5 - HN TYR 22 5.50 2 0.04 0.31 * + Upper HB3 ARG+ 74 - QE TYR 77 6.40 1 0.01 0.21 * Upper HA GLN 49 - HD2 HIS 80 4.60 9 0.20 0.24 +*++ + + +++ Upper HA HIS 80 - HD2 HIS 80 4.34 20 0.27 0.32 ++++++++++++*+++++++ Upper HA HIS 80 - HE1 HIS 80 4.81 4 0.17 0.28 * + + + Upper QB ASP- 54 - HN GLN 56 4.71 1 0.02 0.24 * Upper QB LEU 68 - HN LYS+ 69 3.34 1 0.01 0.20 * Angle PSI TYR 5 112.00 140.00 2 1.29 5.90 *+ Angle PSI LEU 7 129.00 155.00 1 2.08 5.91 * 57 violated distance constraints. 2 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.59 +/- 0.09 A (0.45..0.76 A) Average heavy atom RMSD to mean : 1.12 +/- 0.08 A (0.99..1.27 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 1.01 0.76 0.76 0.87 0.83 0.70 0.61 0.81 0.66 0.73 0.82 0.92 0.64 0.82 0.88 0.57 0.83 0.85 0.95 0.50 2 1.62 0.99 0.94 0.91 0.76 0.94 1.01 0.94 1.05 1.04 0.84 0.71 0.97 1.03 0.74 0.88 0.93 1.11 0.94 0.70 3 1.58 1.60 0.75 1.07 0.99 0.77 0.73 0.93 0.99 1.05 0.68 1.06 0.59 0.75 0.91 0.86 0.72 1.03 0.94 0.62 4 1.66 1.74 1.50 0.90 0.80 0.63 0.76 0.62 0.75 0.81 0.57 0.85 0.86 0.78 0.92 0.70 0.64 0.69 0.98 0.48 5 1.55 1.70 1.93 1.63 0.55 0.88 0.85 0.86 0.88 0.88 0.99 0.89 1.07 1.02 0.62 0.91 0.97 0.97 0.98 0.66 6 1.64 1.45 1.68 1.54 1.28 0.79 0.80 0.72 0.88 0.93 0.88 0.75 1.01 0.98 0.56 0.81 0.89 0.95 0.93 0.57 7 1.50 1.81 1.57 1.31 1.51 1.59 0.76 0.47 0.72 0.79 0.67 0.84 0.81 0.68 0.82 0.66 0.66 0.70 1.03 0.45 8 1.47 1.69 1.62 1.48 1.57 1.52 1.61 0.89 0.77 0.83 0.73 1.01 0.67 0.84 0.72 0.67 0.75 0.98 0.91 0.52 9 1.61 1.75 1.56 1.29 1.64 1.60 1.22 1.57 0.72 0.79 0.72 0.75 1.05 0.82 0.91 0.73 0.81 0.58 1.04 0.52 10 1.38 1.58 1.59 1.50 1.70 1.59 1.55 1.51 1.54 0.67 0.94 0.99 0.88 0.94 0.99 0.71 0.88 0.60 1.15 0.60 11 1.55 1.76 1.86 1.49 1.56 1.66 1.53 1.51 1.49 1.47 0.80 1.03 0.94 0.86 1.04 0.62 0.96 0.79 1.04 0.62 12 1.57 1.63 1.48 1.29 1.64 1.57 1.46 1.43 1.28 1.67 1.36 0.90 0.82 0.65 0.84 0.66 0.66 0.90 0.86 0.50 13 1.64 1.68 1.91 1.66 1.56 1.48 1.65 1.70 1.67 1.86 1.78 1.59 1.11 1.16 0.86 0.85 0.97 0.94 1.00 0.69 14 1.33 1.44 1.31 1.54 1.76 1.66 1.65 1.49 1.74 1.40 1.68 1.56 1.88 0.80 0.91 0.71 0.79 1.12 0.96 0.64 15 1.49 1.88 1.58 1.78 1.82 1.91 1.57 1.84 1.69 1.71 1.75 1.55 2.09 1.59 0.88 0.78 0.83 0.97 0.89 0.61 16 1.56 1.64 1.81 1.73 1.18 1.30 1.57 1.36 1.75 1.75 1.69 1.56 1.54 1.72 1.79 0.89 0.84 1.10 0.94 0.61 17 1.34 1.64 1.85 1.76 1.69 1.65 1.70 1.66 1.76 1.50 1.58 1.66 1.82 1.53 1.60 1.64 0.78 0.82 0.88 0.46 18 1.51 1.67 1.48 1.55 1.78 1.75 1.49 1.67 1.73 1.60 1.88 1.64 1.80 1.44 1.60 1.78 1.71 0.86 1.02 0.56 19 1.67 1.80 1.73 1.31 1.60 1.64 1.38 1.62 1.37 1.45 1.40 1.44 1.69 1.77 1.78 1.79 1.77 1.62 1.23 0.67 20 1.58 1.51 1.58 1.75 1.81 1.72 1.85 1.59 1.76 1.66 1.76 1.64 1.92 1.53 1.73 1.73 1.67 1.77 1.91 0.76 mean 1.00 1.18 1.15 1.03 1.14 1.08 1.03 1.05 1.07 1.06 1.12 0.99 1.27 1.07 1.26 1.13 1.17 1.17 1.12 1.24 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.79 +/- 0.12 A (0.57..1.01 A) (heavy): 1.54 +/- 0.10 A (1.33..1.67 A) Structure 2 (bb ): 0.93 +/- 0.11 A (0.71..1.11 A) (heavy): 1.66 +/- 0.12 A (1.44..1.88 A) Structure 3 (bb ): 0.87 +/- 0.15 A (0.59..1.07 A) (heavy): 1.64 +/- 0.17 A (1.31..1.93 A) Structure 4 (bb ): 0.77 +/- 0.12 A (0.57..0.98 A) (heavy): 1.55 +/- 0.17 A (1.29..1.78 A) Structure 5 (bb ): 0.90 +/- 0.13 A (0.55..1.07 A) (heavy): 1.63 +/- 0.18 A (1.18..1.93 A) Structure 6 (bb ): 0.83 +/- 0.13 A (0.55..1.01 A) (heavy): 1.59 +/- 0.15 A (1.28..1.91 A) Structure 7 (bb ): 0.75 +/- 0.13 A (0.47..1.03 A) (heavy): 1.55 +/- 0.15 A (1.22..1.85 A) Structure 8 (bb ): 0.80 +/- 0.11 A (0.61..1.01 A) (heavy): 1.57 +/- 0.11 A (1.36..1.84 A) Structure 9 (bb ): 0.80 +/- 0.15 A (0.47..1.05 A) (heavy): 1.58 +/- 0.18 A (1.22..1.76 A) Structure 10 (bb ): 0.85 +/- 0.15 A (0.60..1.15 A) (heavy): 1.58 +/- 0.12 A (1.38..1.86 A) Structure 11 (bb ): 0.87 +/- 0.13 A (0.62..1.05 A) (heavy): 1.62 +/- 0.15 A (1.36..1.88 A) Structure 12 (bb ): 0.79 +/- 0.12 A (0.57..0.99 A) (heavy): 1.53 +/- 0.12 A (1.28..1.67 A) Structure 13 (bb ): 0.93 +/- 0.12 A (0.71..1.16 A) (heavy): 1.73 +/- 0.15 A (1.48..2.09 A) Structure 14 (bb ): 0.88 +/- 0.16 A (0.59..1.12 A) (heavy): 1.58 +/- 0.16 A (1.31..1.88 A) Structure 15 (bb ): 0.87 +/- 0.13 A (0.65..1.16 A) (heavy): 1.72 +/- 0.15 A (1.49..2.09 A) Structure 16 (bb ): 0.86 +/- 0.13 A (0.56..1.10 A) (heavy): 1.63 +/- 0.18 A (1.18..1.81 A) Structure 17 (bb ): 0.76 +/- 0.10 A (0.57..0.91 A) (heavy): 1.66 +/- 0.12 A (1.34..1.85 A) Structure 18 (bb ): 0.83 +/- 0.11 A (0.64..1.02 A) (heavy): 1.66 +/- 0.12 A (1.44..1.88 A) Structure 19 (bb ): 0.90 +/- 0.18 A (0.58..1.23 A) (heavy): 1.62 +/- 0.18 A (1.31..1.91 A) Structure 20 (bb ): 0.98 +/- 0.09 A (0.86..1.23 A) (heavy): 1.71 +/- 0.12 A (1.51..1.92 A) Mean structure (bb ): 0.59 +/- 0.09 A (0.45..0.76 A) (heavy): 1.12 +/- 0.08 A (0.99..1.27 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.57 2.40 0.00 0.00 2 THR : 0.92 1.32 0.14 0.78 3 GLU- : 0.46 0.95 0.14 0.69 4 VAL : 0.34 0.36 0.06 0.10 5 TYR : 0.38 2.53 0.07 2.43 6 ASP- : 0.40 1.20 0.10 1.08 7 LEU : 0.41 0.86 0.05 0.73 8 GLU- : 0.38 1.07 0.04 0.97 9 ILE : 0.35 0.66 0.07 0.45 10 THR : 0.34 0.71 0.09 0.65 11 THR : 0.31 0.33 0.03 0.05 12 ASN : 0.37 0.62 0.02 0.43 13 ALA : 0.44 0.47 0.03 0.04 14 THR : 0.39 0.53 0.04 0.25 15 ASP- : 0.37 0.89 0.04 0.78 16 PHE : 0.38 2.15 0.06 2.08 17 PRO : 0.36 0.41 0.02 0.04 18 MET : 0.35 0.89 0.02 0.77 19 GLU- : 0.38 0.80 0.03 0.61 20 LYS+ : 0.38 0.91 0.05 0.82 21 LYS+ : 0.39 1.21 0.05 1.21 22 TYR : 0.40 0.98 0.06 0.84 23 PRO : 0.42 0.43 0.04 0.06 24 ALA : 0.49 0.53 0.04 0.07 25 GLY : 0.39 0.39 0.03 0.05 26 MET : 0.33 0.77 0.07 0.58 27 SER : 0.33 0.37 0.03 0.12 28 LEU : 0.38 0.52 0.02 0.24 29 ASN : 0.44 0.81 0.03 0.71 30 ASP- : 0.44 0.82 0.03 0.59 31 LEU : 0.44 0.70 0.03 0.45 32 LYS+ : 0.43 0.99 0.03 1.12 33 LYS+ : 0.42 0.71 0.02 0.48 34 LYS+ : 0.43 0.97 0.01 0.75 35 LEU : 0.41 0.69 0.01 0.41 36 GLU- : 0.35 1.33 0.02 1.28 37 LEU : 0.41 0.50 0.03 0.12 38 VAL : 0.46 0.54 0.03 0.08 39 VAL : 0.42 0.46 0.03 0.12 40 GLY : 0.37 0.38 0.04 0.07 41 THR : 0.40 0.68 0.09 0.54 42 THR : 0.43 0.52 0.09 0.24 43 VAL : 0.51 0.63 0.04 0.16 44 ASP- : 0.51 0.84 0.03 0.54 45 SER : 0.54 0.63 0.06 0.11 46 MET : 0.48 0.96 0.08 0.83 47 ARG+ : 0.36 1.05 0.05 1.00 48 ILE : 0.31 0.61 0.04 0.51 49 GLN : 0.27 0.79 0.03 0.76 50 LEU : 0.28 0.69 0.05 0.57 51 PHE : 0.35 1.10 0.14 0.92 52 ASP- : 0.55 1.43 0.41 1.48 53 GLY : 1.50 1.59 0.60 0.81 54 ASP- : 1.79 3.12 0.85 1.95 55 ASP- : 1.27 1.78 0.33 0.92 56 GLN : 0.90 1.50 0.11 1.01 57 LEU : 0.62 0.72 0.05 0.30 58 LYS+ : 0.53 1.01 0.05 0.76 59 GLY : 0.53 0.55 0.14 0.22 60 GLU- : 0.43 1.07 0.10 0.94 61 LEU : 0.39 0.98 0.09 0.78 62 THR : 0.58 0.78 0.06 0.20 63 ASP- : 0.45 0.91 0.28 0.84 64 GLY : 0.50 0.52 0.18 0.21 65 ALA : 0.55 0.59 0.05 0.09 66 LYS+ : 0.43 0.92 0.06 0.91 67 SER : 0.42 0.46 0.04 0.08 68 LEU : 0.53 0.86 0.03 0.47 69 LYS+ : 0.53 1.02 0.03 0.83 70 ASP- : 0.49 0.86 0.03 0.55 71 LEU : 0.47 0.61 0.04 0.23 72 GLY : 0.54 0.58 0.08 0.19 73 VAL : 0.52 0.79 0.23 0.62 74 ARG+ : 0.44 1.51 0.20 1.46 75 ASP- : 0.38 0.84 0.07 0.71 76 GLY : 0.34 0.35 0.04 0.05 77 TYR : 0.28 1.00 0.04 0.93 78 ARG+ : 0.29 1.35 0.06 1.41 79 ILE : 0.27 0.42 0.04 0.32 80 HIS : 0.22 0.26 0.05 0.12 81 ALA : 0.26 0.28 0.05 0.07 82 VAL : 0.32 0.56 0.07 0.42 83 ASP- : 0.42 1.17 0.07 1.07 84 VAL : 0.58 0.98 0.08 0.80 85 THR : 0.73 1.00 0.08 0.45 86 GLY : 0.97 1.08 0.07 0.10 87 GLY : 1.22 1.37 0.19 0.44 88 ASN : 1.33 1.66 0.32 1.21 89 GLU- : 2.26 2.72 0.35 1.03 90 ASP- : 3.30 3.93 0.00 0.00