Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 2.43 6 5.0 0.39 0 0.4 0.12 0 2.9 0.17 1 17.3 5.02 2 2.43 6 5.5 0.36 0 0.4 0.13 0 2.3 0.16 0 10.2 3.19 3 2.44 4 4.7 0.30 0 0.4 0.13 0 3.0 0.17 0 24.9 3.71 4 2.48 7 4.9 0.37 0 0.4 0.12 1 2.4 0.20 0 18.2 4.64 5 2.59 4 5.7 0.32 0 0.3 0.12 0 3.2 0.20 0 17.3 3.03 6 2.61 5 4.1 0.34 0 0.4 0.13 3 3.2 0.25 1 19.2 6.79 7 2.65 4 5.5 0.48 0 0.4 0.12 0 2.5 0.17 0 20.9 3.99 8 2.66 5 5.4 0.44 0 0.3 0.12 1 3.3 0.22 1 30.1 6.80 9 2.68 5 5.7 0.34 0 0.4 0.13 2 3.3 0.23 0 16.2 3.02 10 2.73 6 5.6 0.39 0 0.3 0.13 0 3.5 0.16 0 27.2 3.85 11 2.73 7 5.3 0.34 0 0.4 0.13 2 3.4 0.21 0 27.1 3.91 12 2.73 7 6.4 0.33 0 0.3 0.12 0 3.5 0.18 0 20.9 4.30 13 2.74 8 5.7 0.43 0 0.3 0.12 0 3.4 0.19 0 16.6 3.92 14 2.74 5 5.9 0.31 0 0.4 0.12 0 4.0 0.19 0 20.3 3.28 15 2.77 9 5.9 0.45 0 0.4 0.12 0 2.9 0.19 1 23.3 5.99 16 2.78 6 6.3 0.57 0 0.4 0.12 0 2.3 0.18 1 21.7 5.05 17 2.78 6 5.4 0.33 0 0.4 0.13 3 2.9 0.28 0 13.2 3.02 18 2.79 5 6.6 0.34 0 0.4 0.13 1 3.4 0.20 0 23.4 3.30 19 2.79 7 5.3 0.37 0 0.4 0.12 1 3.3 0.20 1 28.6 5.14 20 2.79 7 6.1 0.35 0 0.4 0.13 0 3.7 0.19 0 18.6 2.66 Ave 2.67 6 5.6 0.38 0 0.4 0.12 1 3.1 0.20 0 20.8 4.23 +/- 0.13 1 0.6 0.07 0 0.0 0.00 1 0.4 0.03 0 5.0 1.20 Min 2.43 4 4.1 0.30 0 0.3 0.12 0 2.3 0.16 0 10.2 2.66 Max 2.79 9 6.6 0.57 0 0.4 0.13 3 4.0 0.28 1 30.1 6.80 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 HB2 ARG+ 58 - HN TYR 59 3.86 1 0.05 0.24 * Upper HN ILE 61 - HB ILE 61 3.33 3 0.11 0.24 + * + Upper HN ASP- 36 - HB2 ASP- 36 3.14 2 0.03 0.29 + * Upper HB2 LEU 50 - HN HIS 51 4.26 2 0.04 0.24 * + Upper HN ASN 38 - HB3 ASN 38 3.27 1 0.02 0.26 * Upper HB2 TYR 87 - HN SER 88 3.61 1 0.02 0.20 * Upper HB VAL 84 - HN GLU- 85 3.64 1 0.04 0.22 * Upper HB3 ARG+ 52 - HN CYS- 53 3.67 1 0.05 0.27 * Upper HA LEU 50 - HN HIS 51 3.36 3 0.09 0.27 + + * Upper HN GLU- 40 - HB3 GLU- 40 3.14 9 0.13 0.37 + + ++ +++ +* Upper HN GLU- 40 - HB2 GLU- 40 3.14 2 0.07 0.37 * + Upper HB3 HIS 51 - HD2 HIS 51 3.30 1 0.13 0.22 * Upper HG LEU 66 - HN LYS+ 67 4.69 12 0.23 0.45 ++++ + +++*+ ++ Upper HB3 CYSZ 56 - HE1 HIS 69 3.73 1 0.02 0.21 * Upper HB3 CYS- 53 - HG LEU 66 5.50 1 0.11 0.21 * Upper HA TYR 101 - HN VAL 102 2.86 1 0.05 0.57 * Upper HA SER 88 - HN GLN 89 3.14 1 0.02 0.43 * Upper HN ASN 38 - HB2 ASN 38 3.27 2 0.03 0.21 * + Upper HB3 LEU 50 - HN HIS 51 4.26 1 0.02 0.27 * Upper HN VAL 84 - HB VAL 84 3.52 2 0.08 0.33 + * Upper HN VAL 84 - HN GLU- 85 3.98 3 0.14 0.39 + + * Upper HA ARG+ 71 - HN SER 72 3.14 14 0.24 0.39 *++++ + +++++++ + Upper HA PRO 43 - HN LEU 45 4.14 1 0.02 0.32 * Upper HA PRO 46 - HN GLY 49 4.48 1 0.04 0.25 * Upper HA VAL 84 - HN GLU- 85 2.90 1 0.10 0.29 * Upper HA GLU- 40 - HN PHE 41 2.80 1 0.02 0.43 * Upper HA TYR 87 - HN SER 88 3.05 3 0.06 0.48 * + + Upper HN ARG+ 71 - HN SER 72 3.17 1 0.03 0.34 * Upper HA HIS 75 - HN LEU 79 3.76 3 0.13 0.26 * + + Upper HG LEU 45 - HN LEU 50 4.17 3 0.06 0.27 + + * Upper HE1 HIS 69 - HZ PHE 70 4.01 2 0.11 0.23 * + Upper HB3 CYS- 53 - HZ PHE 70 3.33 10 0.22 0.34 ++ * +++ + +++ Upper ZN CYSZ 56 - NE2 HIS 69 1.95 20 0.21 0.22 +++++++++*++++++++++ Upper ZN CYSZ 56 - NE2 HIS 75 1.95 2 0.20 0.21 * + Upper HB2 PHE 70 - HB2 HIS 75 6.75 6 0.16 0.37 +++*+ + VdW HD2 ARG+ 52 - HH22 ARG+ 52 1.95 1 0.03 0.25 * VdW SG CYS- 53 - HE2 PHE 70 2.60 2 0.07 0.23 + * VdW SG CYS- 53 - HE1 PHE 70 2.60 1 0.08 0.26 * VdW SG CYS- 53 - NE2 HIS 75 2.90 4 0.17 0.21 + + * + VdW HD2 HIS 69 - O HIS 69 2.20 4 0.14 0.28 + + * + VdW CE1 HIS 69 - HE1 PHE 70 2.35 1 0.05 0.23 * VdW C PHE 70 - HN SER 72 2.35 1 0.08 0.20 * Angle PHI LYS+ 67 285.00 305.00 4 3.65 6.80 + * ++ Angle PSI PHE 70 329.00 5.00 2 1.58 6.79 * + 35 violated distance constraints. 7 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.64 +/- 0.35 A (0.29..1.31 A) Average heavy atom RMSD to mean : 1.39 +/- 0.27 A (1.06..2.01 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 0.46 0.93 0.57 0.78 1.03 1.62 1.23 0.96 1.71 0.50 0.36 0.54 0.48 0.93 0.39 1.16 0.51 1.04 0.53 0.53 2 1.89 0.71 0.43 0.65 1.30 1.32 0.93 0.66 1.40 0.51 0.50 0.46 0.51 0.73 0.44 0.85 0.72 1.30 0.31 0.34 3 2.22 1.97 0.54 0.40 1.59 0.99 0.80 0.76 1.15 0.68 0.86 0.69 0.75 0.69 0.70 0.55 1.01 1.62 0.67 0.50 4 1.33 1.92 1.85 0.58 1.31 1.20 0.92 0.75 1.38 0.57 0.56 0.45 0.48 0.68 0.42 0.87 0.80 1.32 0.47 0.34 5 1.77 1.72 1.46 1.61 1.39 1.25 0.98 0.86 1.36 0.50 0.68 0.62 0.60 0.75 0.55 0.65 0.73 1.47 0.56 0.45 6 2.01 2.21 2.37 2.15 2.07 2.29 1.95 1.78 2.43 1.13 1.06 1.26 1.11 1.66 1.15 1.85 0.90 0.48 1.31 1.27 7 2.21 2.63 2.07 2.03 2.38 3.24 0.58 0.96 0.51 1.51 1.57 1.23 1.42 0.82 1.39 0.96 1.78 2.32 1.27 1.15 8 1.81 2.07 2.00 1.77 2.13 2.80 1.32 0.54 0.59 1.11 1.24 0.84 1.08 0.50 1.05 0.73 1.42 2.00 0.89 0.79 9 1.96 2.33 2.14 1.79 2.29 2.87 1.73 1.48 0.88 0.90 1.03 0.70 0.94 0.63 0.84 0.64 1.21 1.82 0.68 0.63 10 2.66 2.75 2.14 2.39 2.63 3.47 1.60 1.73 2.03 1.57 1.69 1.34 1.55 0.94 1.51 0.95 1.88 2.47 1.35 1.26 11 1.98 1.96 1.62 1.90 1.66 2.05 2.59 2.21 2.08 2.53 0.51 0.57 0.51 0.91 0.45 0.89 0.54 1.18 0.53 0.44 12 1.45 1.64 1.67 1.66 1.50 1.82 2.37 1.93 2.15 2.57 1.54 0.58 0.33 0.91 0.30 1.14 0.40 1.05 0.47 0.50 13 1.72 1.74 1.97 1.57 2.01 2.11 2.30 1.99 2.31 2.32 2.07 1.83 0.35 0.56 0.39 0.90 0.74 1.34 0.37 0.30 14 1.49 1.96 1.97 1.34 1.84 2.27 2.14 1.85 2.02 2.58 2.02 1.62 1.63 0.75 0.30 1.04 0.50 1.17 0.41 0.38 15 1.57 2.19 1.96 1.55 1.92 2.57 1.57 1.26 1.70 2.06 1.95 1.70 1.85 1.39 0.72 0.80 1.10 1.73 0.62 0.54 16 1.76 1.74 1.52 1.76 1.49 1.90 2.35 2.13 2.25 2.42 1.54 1.44 1.68 1.94 2.00 0.99 0.54 1.18 0.37 0.33 17 2.16 1.62 1.90 2.03 1.58 2.63 2.38 2.13 2.15 2.51 1.93 2.08 2.13 2.35 2.20 2.04 1.22 1.93 0.85 0.74 18 1.78 1.86 1.84 1.89 1.74 1.67 2.63 2.28 2.33 2.68 1.37 1.30 1.71 1.80 1.95 1.28 2.26 0.99 0.67 0.68 19 1.90 1.98 2.36 2.03 2.06 1.39 3.21 2.68 2.65 3.46 1.92 1.63 2.28 2.12 2.43 2.00 2.60 1.83 1.34 1.31 20 1.70 1.63 2.06 1.70 1.91 2.13 2.44 2.03 2.12 2.53 1.96 1.92 1.40 1.79 2.00 1.61 2.20 1.83 2.19 0.29 mean 1.18 1.37 1.30 1.08 1.21 1.81 1.77 1.37 1.55 2.01 1.29 1.06 1.27 1.24 1.22 1.14 1.57 1.25 1.75 1.31 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.83 +/- 0.40 A (0.36..1.71 A) (heavy): 1.86 +/- 0.31 A (1.33..2.66 A) Structure 2 (bb ): 0.75 +/- 0.35 A (0.31..1.40 A) (heavy): 1.99 +/- 0.32 A (1.62..2.75 A) Structure 3 (bb ): 0.85 +/- 0.32 A (0.40..1.62 A) (heavy): 1.95 +/- 0.25 A (1.46..2.37 A) Structure 4 (bb ): 0.75 +/- 0.33 A (0.42..1.38 A) (heavy): 1.80 +/- 0.27 A (1.33..2.39 A) Structure 5 (bb ): 0.81 +/- 0.33 A (0.40..1.47 A) (heavy): 1.88 +/- 0.32 A (1.46..2.63 A) Structure 6 (bb ): 1.42 +/- 0.48 A (0.48..2.43 A) (heavy): 2.30 +/- 0.52 A (1.39..3.47 A) Structure 7 (bb ): 1.31 +/- 0.48 A (0.51..2.32 A) (heavy): 2.27 +/- 0.50 A (1.32..3.24 A) Structure 8 (bb ): 1.02 +/- 0.42 A (0.50..2.00 A) (heavy): 1.98 +/- 0.39 A (1.26..2.80 A) Structure 9 (bb ): 0.92 +/- 0.35 A (0.54..1.82 A) (heavy): 2.12 +/- 0.33 A (1.48..2.87 A) Structure 10 (bb ): 1.40 +/- 0.52 A (0.51..2.47 A) (heavy): 2.48 +/- 0.47 A (1.60..3.47 A) Structure 11 (bb ): 0.79 +/- 0.36 A (0.45..1.57 A) (heavy): 1.94 +/- 0.31 A (1.37..2.59 A) Structure 12 (bb ): 0.80 +/- 0.42 A (0.30..1.69 A) (heavy): 1.78 +/- 0.33 A (1.30..2.57 A) Structure 13 (bb ): 0.73 +/- 0.33 A (0.35..1.34 A) (heavy): 1.93 +/- 0.28 A (1.40..2.32 A) Structure 14 (bb ): 0.75 +/- 0.38 A (0.30..1.55 A) (heavy): 1.90 +/- 0.32 A (1.34..2.58 A) Structure 15 (bb ): 0.86 +/- 0.33 A (0.50..1.73 A) (heavy): 1.89 +/- 0.34 A (1.26..2.57 A) Structure 16 (bb ): 0.72 +/- 0.39 A (0.30..1.51 A) (heavy): 1.83 +/- 0.32 A (1.28..2.42 A) Structure 17 (bb ): 1.00 +/- 0.36 A (0.55..1.93 A) (heavy): 2.15 +/- 0.28 A (1.58..2.63 A) Structure 18 (bb ): 0.93 +/- 0.42 A (0.40..1.88 A) (heavy): 1.90 +/- 0.39 A (1.28..2.68 A) Structure 19 (bb ): 1.46 +/- 0.49 A (0.48..2.47 A) (heavy): 2.25 +/- 0.51 A (1.39..3.46 A) Structure 20 (bb ): 0.72 +/- 0.35 A (0.31..1.35 A) (heavy): 1.95 +/- 0.29 A (1.40..2.53 A) Mean structure (bb ): 0.64 +/- 0.34 A (0.29..1.31 A) (heavy): 1.39 +/- 0.27 A (1.06..2.01 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.39 2.56 0.00 0.00 37 PRO : 2.01 2.05 0.20 0.27 38 ASN : 2.86 3.53 0.39 1.28 39 ALA : 3.41 3.79 0.74 1.24 40 GLU- : 2.46 3.20 0.50 1.96 41 PHE : 2.00 2.86 0.30 1.83 42 ASP- : 2.02 2.48 0.20 0.85 43 PRO : 2.03 2.17 0.15 0.28 44 ASP- : 1.92 2.53 0.18 1.03 45 LEU : 1.44 1.95 0.15 1.29 46 PRO : 1.53 1.47 0.12 0.19 47 GLY : 2.11 2.19 0.18 0.35 48 GLY : 1.87 2.04 0.25 0.51 49 GLY : 1.36 1.56 0.29 0.64 50 LEU : 1.14 2.00 0.31 1.19 51 HIS : 0.55 0.72 0.24 0.39 52 ARG+ : 0.39 2.19 0.08 2.06 53 CYS- : 0.42 0.45 0.06 0.09 54 LEU : 0.55 1.09 0.02 0.83 55 ALA : 0.68 0.72 0.03 0.05 56 CYSZ : 0.58 0.61 0.05 0.13 57 ALA : 0.42 0.45 0.06 0.07 58 ARG+ : 0.25 1.71 0.08 1.63 59 TYR : 0.38 2.29 0.08 2.03 60 PHE : 0.61 0.95 0.10 0.80 61 ILE : 0.86 1.32 0.12 0.89 62 ASP- : 0.61 1.23 0.18 0.90 63 SER : 0.50 0.54 0.06 0.10 64 THR : 0.43 0.57 0.05 0.11 65 ASN : 0.36 0.74 0.05 0.39 66 LEU : 0.40 0.66 0.03 0.65 67 LYS+ : 0.49 1.44 0.03 1.16 68 THR : 0.53 0.59 0.03 0.09 69 HIS : 0.53 0.59 0.05 0.29 70 PHE : 0.58 0.99 0.09 0.79 71 ARG+ : 0.55 2.16 0.12 1.94 72 SER : 0.42 0.65 0.18 0.39 73 LYS+ : 0.55 1.48 0.04 1.10 74 ASP- : 0.63 1.12 0.07 0.61 75 HIS : 0.32 0.47 0.06 0.20 76 LYS+ : 0.72 1.16 0.06 0.72 77 LYS+ : 1.03 1.78 0.07 1.05 78 ARG+ : 0.93 1.86 0.05 1.53 79 LEU : 0.98 1.15 0.06 0.60 80 LYS+ : 1.53 2.26 0.06 1.17 81 GLN : 1.72 2.23 0.07 0.98 82 LEU : 1.67 1.92 0.12 0.83 83 SER : 2.14 2.49 0.47 1.01 84 VAL : 2.88 3.47 0.67 1.93 85 GLU- : 3.98 5.17 0.79 2.80 86 PRO : 5.04 5.29 0.67 1.29 87 TYR : 5.35 6.45 0.52 2.61 88 SER : 5.18 5.53 0.73 1.50 89 GLN : 4.79 5.24 0.62 1.94 90 GLU- : 5.69 6.57 0.69 1.89 91 GLU- : 6.31 6.82 0.63 1.87 92 ALA : 6.58 6.61 0.69 1.00 93 GLU- : 7.80 7.73 0.79 2.06 94 ARG+ : 9.94 11.54 0.92 3.87 95 ALA : 11.72 11.99 1.08 1.66 96 ALA : 13.02 13.34 1.10 1.68 97 GLY : 13.00 12.93 1.07 1.33 98 MET : 12.32 13.13 0.88 2.69 99 GLY : 10.80 10.71 0.90 1.18 100 SER : 9.73 9.99 1.07 2.01 101 TYR : 8.65 9.22 0.99 3.48 102 VAL : 9.51 9.92 0.00 0.00