Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.01 4 5.6 0.38 0 0.0 0.00 0 1.7 0.12 0 6.3 1.94 2 1.05 3 5.9 0.39 0 0.0 0.00 0 1.8 0.15 0 5.3 2.09 3 1.07 4 6.3 0.39 0 0.0 0.00 0 1.8 0.12 0 8.5 2.15 4 1.08 3 6.3 0.40 0 0.0 0.00 0 1.8 0.11 0 7.3 2.05 5 1.09 2 5.7 0.40 0 0.0 0.00 1 1.9 0.23 0 5.1 2.25 6 1.11 4 5.7 0.40 0 0.0 0.00 0 2.1 0.18 0 5.7 2.09 7 1.12 4 5.8 0.48 0 0.0 0.00 0 1.8 0.16 0 8.8 2.26 8 1.13 6 6.7 0.39 0 0.0 0.00 0 1.7 0.14 0 7.3 2.16 9 1.18 6 5.9 0.42 0 0.0 0.00 0 1.8 0.16 0 8.1 2.64 10 1.20 4 6.4 0.40 0 0.0 0.00 0 2.0 0.19 0 7.9 2.10 11 1.23 3 6.5 0.40 0 0.0 0.00 1 2.3 0.22 0 7.7 2.05 12 1.24 7 7.0 0.40 0 0.0 0.00 0 1.8 0.11 0 10.3 1.83 13 1.26 3 6.3 0.39 0 0.0 0.00 1 2.3 0.23 0 5.0 1.96 14 1.26 7 6.8 0.39 0 0.0 0.00 0 1.8 0.11 0 6.3 2.35 15 1.29 7 6.7 0.39 0 0.0 0.00 1 2.3 0.22 0 11.5 2.15 16 1.29 7 6.9 0.42 0 0.0 0.01 0 2.0 0.11 0 7.9 2.01 17 1.30 6 7.1 0.42 0 0.0 0.00 0 2.4 0.13 0 11.7 2.76 18 1.30 6 7.3 0.43 0 0.0 0.00 0 2.0 0.11 0 11.7 2.20 19 1.30 3 6.7 0.42 0 0.0 0.00 0 2.7 0.15 0 6.9 1.49 20 1.33 7 6.6 0.38 0 0.0 0.00 0 2.0 0.17 0 5.4 1.55 Ave 1.19 5 6.4 0.41 0 0.0 0.00 0 2.0 0.16 0 7.7 2.10 +/- 9.88E-02 2 0.5 0.02 0 0.0 0.00 0 0.3 0.04 0 2.1 0.29 Min 1.01 2 5.6 0.38 0 0.0 0.00 0 1.7 0.11 0 5.0 1.49 Max 1.33 7 7.3 0.48 0 0.0 0.01 1 2.7 0.23 0 11.7 2.76 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 ILE 61 - HB ILE 61 2.74 1 0.01 0.25 * Upper HA LYS+ 73 - HB3 LYS+ 73 2.59 2 0.12 0.34 +* Upper HA THR 64 - HB THR 64 2.80 4 0.19 0.26 + * + + Upper HB3 LEU 54 - HN ALA 55 3.58 2 0.12 0.42 * + Upper HB2 LEU 66 - HN LYS+ 67 3.89 5 0.17 0.21 + + + * + Upper HA LEU 82 - HB3 LEU 82 2.74 1 0.12 0.25 * Upper HB2 LEU 54 - HN ALA 55 3.58 2 0.05 0.35 + * Upper HA1 GLY 48 - HN LEU 50 3.89 5 0.18 0.27 + + ++ * Upper HA LEU 50 - HN HIS 51 3.33 4 0.11 0.29 + + * + Upper HN CYSZ 56 - HA ALA 57 3.76 5 0.19 0.24 ++* ++ Upper HA THR 68 - HB THR 68 2.77 1 0.16 0.27 * Upper HN ASN 65 - HB3 ASN 65 3.27 2 0.08 0.29 * + Upper HA LYS+ 73 - HB2 LYS+ 73 2.59 1 0.02 0.20 * Upper HA PRO 37 - HN ASN 38 2.40 1 0.02 0.23 * Upper HN TYR 101 - HB2 TYR 101 3.27 1 0.03 0.22 * Upper HN ASP- 36 - HB3 ASP- 36 3.11 2 0.08 0.34 + * Upper HN LEU 66 - HG LEU 66 4.07 20 0.40 0.48 ++++++*+++++++++++++ Upper HG LEU 54 - HN ALA 55 4.66 2 0.13 0.21 +* Upper HN ASN 38 - HB2 ASN 38 3.21 3 0.05 0.31 + * + Upper HA ALA 96 - HN GLY 97 3.42 1 0.04 0.21 * Upper HN CYSZ 56 - HB3 CYSZ 56 3.42 7 0.19 0.22 + + +++* + Upper HN ASP- 42 - HB3 ASP- 42 3.14 1 0.02 0.31 * Upper HB2 HIS 75 - HN LYS+ 76 3.61 8 0.20 0.25 ++ + + +* ++ Upper HN ARG+ 52 - HA TYR 59 4.17 1 0.03 0.23 * Upper HN TYR 59 - HB3 TYR 59 3.36 4 0.13 0.23 + + +* Upper HN ASP- 36 - HB2 ASP- 36 3.11 6 0.12 0.28 * +++++ Upper HN ARG+ 52 - HG3 ARG+ 52 4.72 1 0.01 0.21 * Upper HA ASP- 36 - QG PRO 37 5.02 2 0.03 0.31 * + Upper HN SER 88 - QB GLU- 91 4.64 1 0.01 0.25 * VdW HN ASP- 36 - CG ASP- 36 2.35 4 0.10 0.23 * + + + 29 violated distance constraints. 1 violated van der Waals constraint. 0 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.38 +/- 0.18 A (0.17..0.75 A) Average heavy atom RMSD to mean : 0.96 +/- 0.15 A (0.77..1.23 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 0.28 0.71 0.35 0.19 0.16 0.40 0.40 0.16 0.17 0.38 0.90 0.21 0.13 0.70 0.50 0.82 0.66 0.56 0.10 0.20 2 1.14 0.87 0.49 0.19 0.23 0.53 0.28 0.24 0.24 0.26 1.05 0.23 0.29 0.84 0.59 0.96 0.79 0.39 0.29 0.33 3 1.60 1.59 0.51 0.83 0.78 0.54 0.92 0.74 0.71 0.99 0.38 0.76 0.71 0.49 0.43 0.38 0.52 1.17 0.68 0.56 4 1.44 1.23 1.22 0.47 0.41 0.22 0.62 0.34 0.36 0.66 0.68 0.33 0.35 0.52 0.45 0.67 0.44 0.83 0.31 0.24 5 1.13 1.15 1.41 1.38 0.19 0.51 0.32 0.21 0.18 0.27 1.01 0.22 0.24 0.82 0.57 0.93 0.78 0.44 0.21 0.30 6 0.91 1.05 1.47 1.22 1.16 0.48 0.32 0.12 0.16 0.30 0.95 0.22 0.14 0.80 0.52 0.91 0.75 0.51 0.20 0.26 7 1.21 1.32 1.21 1.05 1.29 1.20 0.64 0.41 0.41 0.69 0.69 0.41 0.42 0.45 0.52 0.63 0.37 0.86 0.36 0.29 8 0.93 1.19 1.60 1.30 1.24 0.97 1.26 0.36 0.33 0.22 1.08 0.43 0.41 0.90 0.62 1.00 0.87 0.45 0.44 0.43 9 1.19 1.34 1.51 1.60 1.20 1.19 1.39 1.45 0.15 0.37 0.91 0.16 0.14 0.74 0.51 0.87 0.69 0.56 0.18 0.22 10 0.93 0.93 1.53 1.41 1.11 1.01 1.23 1.06 1.27 0.34 0.89 0.20 0.19 0.73 0.48 0.85 0.69 0.56 0.18 0.20 11 1.00 1.04 1.81 1.58 1.16 1.05 1.43 1.04 1.29 0.97 1.16 0.41 0.40 0.97 0.69 1.07 0.94 0.36 0.43 0.47 12 1.75 1.65 1.10 1.32 1.58 1.54 1.40 1.90 1.53 1.71 1.93 0.94 0.90 0.59 0.63 0.55 0.62 1.36 0.87 0.75 13 1.24 1.16 1.41 1.32 1.24 1.01 1.05 1.23 1.27 1.04 1.33 1.61 0.20 0.76 0.55 0.90 0.70 0.55 0.19 0.26 14 1.17 1.31 1.44 1.35 1.15 1.15 1.04 1.29 1.33 1.24 1.36 1.64 1.02 0.73 0.50 0.84 0.68 0.58 0.14 0.22 15 1.18 1.53 1.44 1.42 1.45 1.45 1.23 1.37 1.54 1.39 1.53 1.64 1.50 1.39 0.65 0.37 0.19 1.13 0.68 0.56 16 1.70 1.58 1.34 1.32 1.68 1.54 1.35 1.71 1.63 1.68 1.81 1.30 1.54 1.41 1.76 0.59 0.63 0.84 0.48 0.37 17 1.43 1.73 1.20 1.58 1.52 1.63 1.38 1.61 1.60 1.48 1.71 1.54 1.57 1.48 1.10 1.56 0.45 1.21 0.79 0.67 18 1.33 1.49 1.60 1.45 1.60 1.45 1.41 1.37 1.68 1.40 1.62 1.80 1.59 1.48 1.25 1.73 1.62 1.08 0.63 0.52 19 1.45 1.37 1.81 1.71 1.19 1.48 1.56 1.51 1.51 1.21 1.29 1.91 1.41 1.32 1.81 1.71 1.75 1.78 0.58 0.65 20 1.43 1.37 1.29 1.37 1.01 1.38 1.20 1.56 1.04 1.35 1.38 1.42 1.24 1.22 1.62 1.59 1.60 1.78 1.31 0.17 mean 0.80 0.88 1.04 0.94 0.83 0.77 0.78 0.91 0.97 0.78 0.98 1.23 0.84 0.83 1.04 1.20 1.14 1.16 1.15 0.94 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.41 +/- 0.25 A (0.10..0.90 A) (heavy): 1.27 +/- 0.25 A (0.91..1.75 A) Structure 2 (bb ): 0.48 +/- 0.29 A (0.19..1.05 A) (heavy): 1.33 +/- 0.23 A (0.93..1.73 A) Structure 3 (bb ): 0.69 +/- 0.22 A (0.38..1.17 A) (heavy): 1.45 +/- 0.20 A (1.10..1.81 A) Structure 4 (bb ): 0.47 +/- 0.16 A (0.22..0.83 A) (heavy): 1.38 +/- 0.16 A (1.05..1.71 A) Structure 5 (bb ): 0.45 +/- 0.29 A (0.18..1.01 A) (heavy): 1.30 +/- 0.19 A (1.01..1.68 A) Structure 6 (bb ): 0.43 +/- 0.28 A (0.12..0.95 A) (heavy): 1.26 +/- 0.23 A (0.91..1.63 A) Structure 7 (bb ): 0.50 +/- 0.15 A (0.22..0.86 A) (heavy): 1.27 +/- 0.14 A (1.04..1.56 A) Structure 8 (bb ): 0.56 +/- 0.27 A (0.22..1.08 A) (heavy): 1.35 +/- 0.26 A (0.93..1.90 A) Structure 9 (bb ): 0.41 +/- 0.27 A (0.12..0.91 A) (heavy): 1.40 +/- 0.18 A (1.04..1.68 A) Structure 10 (bb ): 0.41 +/- 0.25 A (0.15..0.89 A) (heavy): 1.26 +/- 0.24 A (0.93..1.71 A) Structure 11 (bb ): 0.57 +/- 0.31 A (0.22..1.16 A) (heavy): 1.39 +/- 0.30 A (0.97..1.93 A) Structure 12 (bb ): 0.85 +/- 0.24 A (0.38..1.36 A) (heavy): 1.59 +/- 0.22 A (1.10..1.93 A) Structure 13 (bb ): 0.44 +/- 0.26 A (0.16..0.94 A) (heavy): 1.30 +/- 0.20 A (1.01..1.61 A) Structure 14 (bb ): 0.42 +/- 0.25 A (0.13..0.90 A) (heavy): 1.30 +/- 0.16 A (1.02..1.64 A) Structure 15 (bb ): 0.69 +/- 0.22 A (0.19..1.13 A) (heavy): 1.45 +/- 0.18 A (1.10..1.81 A) Structure 16 (bb ): 0.57 +/- 0.10 A (0.43..0.84 A) (heavy): 1.58 +/- 0.16 A (1.30..1.81 A) Structure 17 (bb ): 0.78 +/- 0.23 A (0.37..1.21 A) (heavy): 1.53 +/- 0.16 A (1.10..1.75 A) Structure 18 (bb ): 0.66 +/- 0.21 A (0.19..1.08 A) (heavy): 1.55 +/- 0.16 A (1.25..1.80 A) Structure 19 (bb ): 0.74 +/- 0.31 A (0.36..1.36 A) (heavy): 1.53 +/- 0.22 A (1.19..1.91 A) Structure 20 (bb ): 0.41 +/- 0.24 A (0.10..0.87 A) (heavy): 1.38 +/- 0.19 A (1.01..1.78 A) Mean structure (bb ): 0.38 +/- 0.18 A (0.17..0.75 A) (heavy): 0.96 +/- 0.15 A (0.77..1.23 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 7.73 7.88 0.00 0.00 37 PRO : 6.37 6.62 0.69 1.38 38 ASN : 4.91 5.05 0.77 1.99 39 ALA : 3.44 3.52 0.57 0.87 40 GLU- : 1.87 2.54 0.58 2.26 41 PHE : 1.29 1.53 0.14 0.95 42 ASP- : 1.11 1.36 0.16 0.69 43 PRO : 1.13 1.24 0.06 0.11 44 ASP- : 1.11 1.52 0.06 0.78 45 LEU : 0.83 1.24 0.08 0.72 46 PRO : 0.67 0.83 0.21 0.50 47 GLY : 0.61 0.64 0.16 0.20 48 GLY : 0.66 0.70 0.08 0.17 49 GLY : 0.62 0.66 0.08 0.18 50 LEU : 0.57 0.95 0.08 0.70 51 HIS : 0.53 0.63 0.24 0.59 52 ARG+ : 0.15 1.06 0.21 1.05 53 CYS- : 0.18 0.20 0.05 0.08 54 LEU : 0.32 0.85 0.02 0.74 55 ALA : 0.29 0.30 0.01 0.01 56 CYSZ : 0.32 0.35 0.04 0.10 57 ALA : 0.39 0.44 0.05 0.08 58 ARG+ : 0.33 1.56 0.06 1.40 59 TYR : 0.30 0.88 0.06 0.88 60 PHE : 0.21 0.72 0.05 0.72 61 ILE : 0.34 0.65 0.05 0.49 62 ASP- : 0.28 1.01 0.04 0.91 63 SER : 0.23 0.32 0.03 0.13 64 THR : 0.17 0.25 0.01 0.15 65 ASN : 0.16 0.37 0.02 0.28 66 LEU : 0.12 0.20 0.01 0.16 67 LYS+ : 0.16 1.22 0.02 1.21 68 THR : 0.27 0.33 0.02 0.06 69 HIS : 0.35 0.37 0.02 0.25 70 PHE : 0.37 0.76 0.04 0.69 71 ARG+ : 0.58 1.66 0.07 1.75 72 SER : 0.48 0.68 0.07 0.51 73 LYS+ : 0.29 0.95 0.03 0.89 74 ASP- : 0.42 0.89 0.03 0.61 75 HIS : 0.29 0.27 0.02 0.09 76 LYS+ : 0.36 1.10 0.02 1.08 77 LYS+ : 0.56 1.15 0.02 0.85 78 ARG+ : 0.73 1.79 0.02 1.60 79 LEU : 0.82 0.85 0.03 0.33 80 LYS+ : 1.15 1.92 0.04 1.34 81 GLN : 1.38 1.71 0.05 0.91 82 LEU : 1.46 1.60 0.13 0.79 83 SER : 2.01 2.39 1.07 2.19 84 VAL : 3.98 4.80 1.12 2.17 85 GLU- : 5.85 7.13 1.10 2.76 86 PRO : 7.76 7.92 1.14 1.78 87 TYR : 9.82 11.17 1.10 3.33 88 SER : 12.02 12.16 1.09 1.76 89 GLN : 14.53 15.91 1.39 3.39 90 GLU- : 15.50 15.68 1.35 3.02 91 GLU- : 16.09 15.91 1.15 3.20 92 ALA : 17.24 17.27 1.22 1.79 93 GLU- : 19.26 19.87 1.35 3.66 94 ARG+ : 20.87 21.57 0.98 4.39 95 ALA : 22.97 23.12 1.12 1.75 96 ALA : 24.81 24.99 1.01 1.60 97 GLY : 26.69 26.89 0.93 1.19 98 MET : 28.92 29.50 0.83 2.34 99 GLY : 31.12 31.36 0.99 1.38 100 SER : 33.10 33.31 0.89 1.80 101 TYR : 35.19 36.19 1.03 3.74 102 VAL : 36.83 37.25 0.00 0.00