Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.68 2 6.0 0.23 0 0.4 0.10 0 1.3 0.11 0 9.0 2.72 2 1.69 2 6.0 0.22 0 0.4 0.10 0 1.5 0.08 0 12.7 2.46 3 1.78 4 6.6 0.24 0 0.4 0.10 0 1.2 0.08 0 13.0 3.19 4 1.79 6 6.4 0.25 0 0.4 0.10 0 1.2 0.09 0 11.3 3.44 5 1.82 3 6.6 0.25 0 0.4 0.10 0 1.6 0.12 0 10.8 2.66 6 1.89 3 6.3 0.25 0 0.4 0.10 1 1.7 0.24 0 10.6 2.87 7 1.92 4 6.3 0.34 0 0.4 0.10 0 1.5 0.15 0 10.8 2.89 8 1.94 2 6.3 0.40 0 0.4 0.10 0 1.5 0.12 1 14.9 6.69 9 1.95 3 7.3 0.31 0 0.4 0.10 0 1.8 0.16 0 13.5 3.25 10 2.00 5 7.0 0.34 0 0.4 0.11 0 1.9 0.10 0 14.7 3.13 11 2.02 6 6.4 0.36 0 0.4 0.10 0 1.5 0.10 0 16.7 4.93 12 2.04 6 7.2 0.25 0 0.4 0.10 0 2.0 0.15 0 13.0 3.19 13 2.05 5 6.6 0.40 0 0.4 0.10 0 1.2 0.11 1 13.7 6.51 14 2.07 3 7.4 0.24 0 0.4 0.10 0 2.3 0.15 0 14.1 2.51 15 2.07 5 6.8 0.26 0 0.4 0.11 0 2.0 0.19 0 22.8 3.81 16 2.11 5 7.2 0.36 0 0.4 0.11 0 1.7 0.10 1 17.7 5.43 17 2.13 6 7.8 0.28 0 0.4 0.10 0 1.8 0.14 0 10.8 2.79 18 2.15 5 6.6 0.41 0 0.4 0.09 0 1.6 0.09 1 24.8 5.78 19 2.17 5 6.8 0.39 0 0.4 0.10 1 1.8 0.21 1 14.0 5.51 20 2.19 4 7.5 0.35 0 0.4 0.11 0 2.2 0.13 0 15.8 3.61 Ave 1.97 4 6.8 0.31 0 0.4 0.10 0 1.7 0.13 0 14.2 3.87 +/- 0.15 1 0.5 0.06 0 0.0 0.00 0 0.3 0.04 0 3.9 1.35 Min 1.68 2 6.0 0.22 0 0.4 0.09 0 1.2 0.08 0 9.0 2.46 Max 2.19 6 7.8 0.41 0 0.4 0.11 1 2.3 0.24 1 24.8 6.69 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 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 64 - HB THR 64 2.80 9 0.20 0.26 + + * ++ ++++ Upper HA LYS+ 73 - HB3 LYS+ 73 2.59 2 0.13 0.34 * + Upper HB2 LEU 66 - HN LYS+ 67 3.89 2 0.15 0.21 + * Upper HA LEU 82 - HB3 LEU 82 2.74 1 0.12 0.23 * Upper HB2 LEU 54 - HN ALA 55 3.58 3 0.10 0.40 + * + Upper HN ASN 38 - HB3 ASN 38 3.21 1 0.07 0.23 * Upper HN ASP- 42 - HB3 ASP- 42 3.14 3 0.05 0.32 + + * Upper HN CYSZ 56 - HB3 CYSZ 56 3.42 2 0.17 0.22 + * Upper HA THR 68 - HB THR 68 2.77 2 0.16 0.25 * + Upper HN VAL 84 - HB VAL 84 3.27 1 0.01 0.22 * Upper HN ASN 65 - HB3 ASN 65 3.27 1 0.05 0.24 * Upper HA LYS+ 73 - HB2 LYS+ 73 2.59 2 0.04 0.33 + * Upper HN ASP- 36 - HB2 ASP- 36 3.17 2 0.06 0.25 + * Upper HB3 ARG+ 52 - HN CYS- 53 3.45 1 0.03 0.28 * Upper HB3 LEU 54 - HG LEU 54 2.74 2 0.14 0.22 + * Upper HA ARG+ 71 - HG2 ARG+ 71 3.86 1 0.02 0.36 * Upper HA SER 63 - HG LEU 66 3.83 1 0.04 0.37 * Upper HG LEU 66 - HN LYS+ 67 4.23 6 0.18 0.41 ++ +++* Upper HN ARG+ 52 - HG LEU 66 3.76 1 0.02 0.24 * Upper HG LEU 54 - HN ALA 55 4.66 8 0.15 0.25 + + +++ + +* Upper HB3 CYS- 53 - HD2 HIS 69 3.27 3 0.18 0.22 * + + Upper HA THR 68 - HG3 ARG+ 71 4.57 1 0.03 0.22 * Upper QG2 ILE 61 - HA ASP- 62 5.44 1 0.13 0.20 * Upper HN ASN 38 - HN ALA 39 3.27 1 0.03 0.34 * Upper HN TYR 101 - HB3 TYR 101 3.27 1 0.02 0.20 * Upper HN ASP- 36 - HB3 ASP- 36 3.17 2 0.05 0.24 + * Upper HN ASN 38 - HB2 ASN 38 3.21 2 0.04 0.31 * + Upper HA ALA 96 - HN GLY 97 3.42 1 0.06 0.22 * Upper HA LEU 50 - HN HIS 51 3.39 5 0.12 0.24 + + + +* Upper HN ILE 61 - HB ILE 61 3.48 1 0.10 0.24 * Upper HA ASN 65 - HN LYS+ 67 4.63 1 0.12 0.22 * Upper HN LEU 50 - HB2 LEU 50 3.42 1 0.03 0.24 * Upper HB2 HIS 75 - HN LYS+ 76 3.61 1 0.17 0.20 * Upper HN ARG+ 52 - HB2 ARG+ 52 3.67 1 0.06 0.20 * Upper HN ARG+ 52 - HB3 ARG+ 52 3.67 5 0.11 0.36 + + + * + Upper HN VAL 84 - HN GLU- 85 3.76 1 0.01 0.21 * Upper HN HIS 51 - HN ARG+ 52 3.86 1 0.02 0.25 * Upper HB2 TYR 101 - HN VAL 102 4.17 1 0.02 0.35 * Upper HB3 LEU 54 - HN ALA 55 3.58 3 0.12 0.39 + + * VdW HN ASN 38 - CG ASN 38 2.35 1 0.01 0.21 * VdW O LEU 50 - C HIS 51 2.60 1 0.01 0.24 * Angle PHI ALA 55 283.00 303.00 3 3.50 6.69 * + + Angle PSI LEU 66 307.00 327.00 1 0.30 5.78 * Angle PHI LYS+ 67 285.00 305.00 1 1.49 5.43 * 39 violated distance constraints. 2 violated van der Waals constraints. 3 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.33 +/- 0.11 A (0.20..0.64 A) Average heavy atom RMSD to mean : 0.95 +/- 0.11 A (0.73..1.14 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 50..78.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.45 0.30 0.17 0.49 0.36 0.23 0.30 0.33 0.39 0.46 0.50 0.28 0.49 0.78 0.65 0.54 0.49 0.42 0.38 0.25 2 1.17 0.38 0.42 0.12 0.41 0.39 0.45 0.47 0.37 0.57 0.36 0.41 0.35 0.72 0.56 0.39 0.64 0.14 0.42 0.26 3 1.34 1.43 0.25 0.44 0.25 0.27 0.27 0.42 0.46 0.44 0.45 0.25 0.49 0.66 0.58 0.42 0.45 0.39 0.48 0.21 4 1.21 1.29 1.23 0.46 0.30 0.18 0.25 0.39 0.42 0.41 0.52 0.21 0.49 0.69 0.59 0.52 0.42 0.40 0.44 0.21 5 1.25 1.20 1.48 1.38 0.47 0.42 0.50 0.48 0.39 0.61 0.41 0.45 0.34 0.76 0.60 0.43 0.69 0.17 0.44 0.31 6 1.30 1.37 1.18 1.31 1.48 0.30 0.29 0.49 0.47 0.47 0.52 0.26 0.58 0.68 0.63 0.48 0.44 0.40 0.55 0.27 7 0.86 1.19 1.30 1.06 1.27 1.42 0.28 0.35 0.40 0.43 0.51 0.18 0.46 0.70 0.60 0.50 0.45 0.38 0.44 0.20 8 1.17 1.34 1.27 1.18 1.49 1.33 1.10 0.52 0.48 0.39 0.54 0.21 0.60 0.72 0.63 0.57 0.39 0.44 0.52 0.28 9 1.04 1.22 1.30 1.32 0.99 1.30 1.17 1.49 0.42 0.60 0.46 0.45 0.45 0.83 0.68 0.53 0.66 0.48 0.36 0.35 10 1.13 1.29 1.52 1.27 1.32 1.32 1.20 1.41 1.19 0.67 0.31 0.45 0.42 0.94 0.73 0.52 0.63 0.31 0.18 0.34 11 1.21 1.42 1.48 1.41 1.61 1.38 1.27 1.32 1.47 1.31 0.68 0.43 0.73 0.44 0.36 0.65 0.44 0.59 0.66 0.39 12 1.11 1.37 1.43 1.40 1.47 1.52 1.17 1.48 1.31 1.46 1.39 0.55 0.40 0.88 0.67 0.41 0.70 0.37 0.31 0.37 13 1.27 1.23 1.48 1.19 1.64 1.28 1.21 1.09 1.46 1.22 1.38 1.60 0.53 0.70 0.63 0.55 0.39 0.40 0.50 0.24 14 1.43 1.40 1.35 1.41 1.49 1.30 1.35 1.52 1.46 1.34 1.54 1.57 1.44 0.88 0.72 0.41 0.76 0.36 0.42 0.39 15 1.43 1.43 1.40 1.46 1.51 1.51 1.32 1.54 1.43 1.75 1.48 1.56 1.55 1.59 0.39 0.74 0.69 0.78 0.94 0.64 16 1.46 1.53 1.50 1.55 1.63 1.57 1.40 1.54 1.49 1.50 1.18 1.31 1.52 1.75 1.40 0.66 0.67 0.61 0.71 0.49 17 1.24 1.12 1.40 1.31 1.30 1.34 1.29 1.42 1.19 1.17 1.40 1.29 1.36 1.42 1.46 1.49 0.70 0.43 0.55 0.39 18 1.36 1.47 1.29 1.28 1.52 1.31 1.21 1.19 1.43 1.44 1.38 1.53 1.33 1.58 1.42 1.44 1.50 0.63 0.66 0.45 19 1.28 1.09 1.36 0.98 1.26 1.35 1.20 1.27 1.36 1.20 1.45 1.56 1.25 1.42 1.65 1.65 1.30 1.40 0.39 0.27 20 1.22 1.36 1.63 1.43 1.50 1.61 1.27 1.54 1.41 1.09 1.31 1.23 1.40 1.56 1.88 1.59 1.47 1.64 1.49 0.36 mean 0.75 0.86 0.97 0.84 1.01 0.95 0.73 0.92 0.87 0.88 0.97 1.00 0.94 1.08 1.14 1.12 0.90 0.99 0.91 1.07 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.42 +/- 0.15 A (0.17..0.78 A) (heavy): 1.24 +/- 0.15 A (0.86..1.46 A) Structure 2 (bb ): 0.42 +/- 0.14 A (0.12..0.72 A) (heavy): 1.31 +/- 0.12 A (1.09..1.53 A) Structure 3 (bb ): 0.40 +/- 0.12 A (0.25..0.66 A) (heavy): 1.39 +/- 0.11 A (1.18..1.63 A) Structure 4 (bb ): 0.40 +/- 0.14 A (0.17..0.69 A) (heavy): 1.30 +/- 0.14 A (0.98..1.55 A) Structure 5 (bb ): 0.46 +/- 0.15 A (0.12..0.76 A) (heavy): 1.41 +/- 0.17 A (0.99..1.64 A) Structure 6 (bb ): 0.44 +/- 0.12 A (0.25..0.68 A) (heavy): 1.38 +/- 0.11 A (1.18..1.61 A) Structure 7 (bb ): 0.39 +/- 0.13 A (0.18..0.70 A) (heavy): 1.22 +/- 0.13 A (0.86..1.42 A) Structure 8 (bb ): 0.44 +/- 0.14 A (0.21..0.72 A) (heavy): 1.35 +/- 0.15 A (1.09..1.54 A) Structure 9 (bb ): 0.49 +/- 0.13 A (0.33..0.83 A) (heavy): 1.32 +/- 0.15 A (0.99..1.49 A) Structure 10 (bb ): 0.47 +/- 0.17 A (0.18..0.94 A) (heavy): 1.32 +/- 0.16 A (1.09..1.75 A) Structure 11 (bb ): 0.53 +/- 0.12 A (0.36..0.73 A) (heavy): 1.39 +/- 0.11 A (1.18..1.61 A) Structure 12 (bb ): 0.50 +/- 0.15 A (0.31..0.88 A) (heavy): 1.41 +/- 0.14 A (1.11..1.60 A) Structure 13 (bb ): 0.41 +/- 0.15 A (0.18..0.70 A) (heavy): 1.36 +/- 0.15 A (1.09..1.64 A) Structure 14 (bb ): 0.52 +/- 0.15 A (0.34..0.88 A) (heavy): 1.47 +/- 0.11 A (1.30..1.75 A) Structure 15 (bb ): 0.73 +/- 0.14 A (0.39..0.94 A) (heavy): 1.52 +/- 0.13 A (1.32..1.88 A) Structure 16 (bb ): 0.61 +/- 0.10 A (0.36..0.73 A) (heavy): 1.50 +/- 0.12 A (1.18..1.75 A) Structure 17 (bb ): 0.53 +/- 0.10 A (0.39..0.74 A) (heavy): 1.34 +/- 0.11 A (1.12..1.50 A) Structure 18 (bb ): 0.57 +/- 0.13 A (0.39..0.76 A) (heavy): 1.41 +/- 0.12 A (1.19..1.64 A) Structure 19 (bb ): 0.43 +/- 0.15 A (0.14..0.78 A) (heavy): 1.34 +/- 0.17 A (0.98..1.65 A) Structure 20 (bb ): 0.49 +/- 0.17 A (0.18..0.94 A) (heavy): 1.45 +/- 0.18 A (1.09..1.88 A) Mean structure (bb ): 0.33 +/- 0.11 A (0.20..0.64 A) (heavy): 0.95 +/- 0.11 A (0.73..1.14 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 8.20 8.31 0.00 0.00 37 PRO : 6.30 6.65 0.95 1.81 38 ASN : 4.71 4.92 1.03 2.29 39 ALA : 3.94 4.18 0.86 1.31 40 GLU- : 2.41 2.89 0.61 2.07 41 PHE : 1.63 1.82 0.17 1.05 42 ASP- : 1.17 1.48 0.16 0.81 43 PRO : 1.13 1.24 0.07 0.11 44 ASP- : 1.04 1.43 0.06 0.75 45 LEU : 0.74 1.22 0.07 0.80 46 PRO : 0.57 0.68 0.17 0.37 47 GLY : 0.47 0.53 0.14 0.21 48 GLY : 0.58 0.61 0.10 0.19 49 GLY : 0.59 0.68 0.11 0.27 50 LEU : 0.68 1.27 0.17 1.11 51 HIS : 0.59 0.79 0.35 0.97 52 ARG+ : 0.41 1.25 0.38 1.30 53 CYS- : 0.24 0.21 0.05 0.06 54 LEU : 0.25 0.95 0.01 0.86 55 ALA : 0.23 0.25 0.01 0.03 56 CYSZ : 0.19 0.21 0.04 0.09 57 ALA : 0.24 0.26 0.05 0.09 58 ARG+ : 0.26 1.47 0.07 1.38 59 TYR : 0.34 1.03 0.10 0.75 60 PHE : 0.22 0.77 0.05 0.71 61 ILE : 0.28 0.58 0.04 0.43 62 ASP- : 0.25 0.91 0.06 0.89 63 SER : 0.24 0.29 0.03 0.10 64 THR : 0.21 0.31 0.02 0.16 65 ASN : 0.21 0.37 0.03 0.21 66 LEU : 0.19 0.28 0.03 0.16 67 LYS+ : 0.20 1.12 0.01 1.09 68 THR : 0.21 0.26 0.01 0.06 69 HIS : 0.20 0.20 0.02 0.12 70 PHE : 0.23 0.74 0.03 0.66 71 ARG+ : 0.43 1.74 0.04 1.76 72 SER : 0.33 0.61 0.04 0.49 73 LYS+ : 0.21 1.03 0.02 0.98 74 ASP- : 0.26 0.91 0.03 0.75 75 HIS : 0.18 0.19 0.02 0.08 76 LYS+ : 0.21 0.83 0.01 0.83 77 LYS+ : 0.32 1.15 0.02 0.99 78 ARG+ : 0.37 1.29 0.02 1.21 79 LEU : 0.43 0.68 0.03 0.53 80 LYS+ : 0.63 1.60 0.03 1.31 81 GLN : 0.77 1.32 0.04 0.94 82 LEU : 0.83 1.33 0.11 0.92 83 SER : 1.22 1.64 0.63 1.36 84 VAL : 3.06 3.82 1.22 2.13 85 GLU- : 4.90 6.59 1.21 3.39 86 PRO : 6.91 7.06 1.12 1.73 87 TYR : 9.62 10.63 1.05 3.27 88 SER : 12.76 13.17 1.11 1.80 89 GLN : 15.35 16.99 1.39 3.51 90 GLU- : 15.85 16.24 1.06 2.78 91 GLU- : 15.97 15.20 0.99 3.00 92 ALA : 17.35 17.40 1.04 1.35 93 GLU- : 19.95 20.36 1.20 3.43 94 ARG+ : 22.06 23.60 0.95 4.48 95 ALA : 24.22 24.31 1.06 1.61 96 ALA : 26.79 27.16 1.10 1.63 97 GLY : 28.92 29.20 0.97 1.20 98 MET : 31.75 32.46 0.87 2.36 99 GLY : 34.54 34.85 0.96 1.41 100 SER : 37.29 37.58 0.94 1.52 101 TYR : 39.95 40.98 1.10 3.88 102 VAL : 42.09 42.75 0.00 0.00