Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 2.94 9 5.9 0.35 0 0.3 0.14 1 3.3 0.40 0 31.2 4.46 2 2.95 10 6.1 0.33 0 0.3 0.14 1 3.3 0.38 0 28.2 4.66 3 2.99 11 6.1 0.39 0 0.3 0.14 1 2.9 0.39 1 33.5 5.82 4 3.05 9 5.9 0.42 0 0.3 0.13 2 3.4 0.28 1 18.1 5.50 5 3.20 10 6.8 0.36 0 0.3 0.14 1 4.3 0.24 2 31.6 6.60 6 3.20 9 6.4 0.39 0 0.3 0.14 1 3.9 0.42 0 25.7 4.20 7 3.23 10 7.3 0.47 0 0.3 0.14 2 4.1 0.30 1 29.4 5.21 8 3.23 9 6.4 0.35 0 0.3 0.14 1 3.2 0.41 3 34.1 5.81 9 3.27 13 6.5 0.39 0 0.3 0.14 1 3.2 0.39 0 26.6 4.69 10 3.27 10 6.9 0.37 0 0.3 0.13 1 4.3 0.40 0 31.4 4.58 11 3.29 12 6.6 0.41 0 0.3 0.13 2 2.9 0.32 0 19.3 4.14 12 3.32 10 7.5 0.46 0 0.3 0.12 1 4.4 0.32 2 24.0 5.85 13 3.36 13 6.6 0.37 0 0.3 0.13 2 3.6 0.25 2 28.0 6.06 14 3.53 15 7.7 0.39 0 0.3 0.14 5 3.8 0.32 0 16.3 4.35 15 3.54 13 6.9 0.47 0 0.3 0.13 1 4.1 0.26 2 28.3 6.78 16 3.54 11 7.5 0.46 0 0.3 0.14 2 4.3 0.31 0 21.6 4.26 17 3.55 11 7.4 0.54 0 0.3 0.13 2 3.1 0.26 2 25.3 5.59 18 3.55 14 7.7 0.37 0 0.3 0.14 1 3.7 0.38 0 36.1 4.43 19 3.58 14 7.7 0.34 0 0.3 0.13 1 4.1 0.42 0 29.0 4.31 20 3.67 14 7.0 0.35 0 0.3 0.14 2 5.0 0.32 1 20.5 5.47 Ave 3.31 11 6.9 0.40 0 0.3 0.14 2 3.7 0.34 1 26.9 5.14 +/- 0.22 2 0.6 0.05 0 0.0 0.00 1 0.6 0.06 1 5.4 0.81 Min 2.94 9 5.9 0.33 0 0.3 0.12 1 2.9 0.24 0 16.3 4.14 Max 3.67 15 7.7 0.54 0 0.3 0.14 5 5.0 0.42 3 36.1 6.78 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 HN ILE 61 - HB ILE 61 3.33 1 0.09 0.21 * Upper HN ASP- 36 - HB2 ASP- 36 3.14 2 0.03 0.32 + * Upper HB3 LEU 54 - HN ALA 55 3.83 1 0.05 0.22 * Upper HB2 LEU 79 - HN LYS+ 80 3.76 1 0.02 0.31 * Upper HB2 LEU 50 - HN HIS 51 4.26 1 0.03 0.26 * Upper HB2 LEU 54 - HN ALA 55 3.83 1 0.05 0.20 * Upper HN TYR 101 - HB3 TYR 101 3.30 1 0.02 0.24 * Upper HB VAL 84 - HN GLU- 85 3.64 1 0.06 0.22 * Upper HA1 GLY 48 - HN LEU 50 4.14 1 0.01 0.20 * Upper HB3 ARG+ 52 - HN CYS- 53 3.67 2 0.05 0.33 *+ Upper HA ALA 39 - HN GLU- 40 2.65 1 0.03 0.54 * Upper HN GLU- 85 - HB3 GLU- 85 3.73 1 0.03 0.25 * Upper HN GLU- 40 - HB3 GLU- 40 3.14 6 0.13 0.37 + +++ + * Upper HA LEU 54 - HG LEU 54 3.92 1 0.02 0.34 * Upper HG LEU 66 - HN LYS+ 67 4.69 5 0.08 0.33 + + *+ + Upper HN LEU 50 - HG LEU 50 3.83 1 0.02 0.28 * Upper HA PHE 70 - HD2 HIS 75 3.05 3 0.10 0.34 + + * Upper HA GLN 89 - QB ALA 92 4.57 1 0.03 0.37 * Upper HA TYR 101 - HN VAL 102 2.86 2 0.03 0.21 * + Upper HN ALA 39 - HN GLU- 40 3.48 1 0.03 0.42 * Upper HN SER 88 - HN GLN 89 4.07 1 0.03 0.35 * Upper HA ALA 96 - HN GLY 97 3.39 2 0.02 0.25 * + Upper HA LEU 50 - HN HIS 51 3.36 1 0.09 0.20 * Upper HB3 LEU 50 - HN HIS 51 4.26 1 0.02 0.29 * Upper HN VAL 84 - HB VAL 84 3.52 2 0.07 0.25 + * Upper HN VAL 84 - HN GLU- 85 3.98 6 0.15 0.36 + + + + * + Upper HN LEU 50 - HN HIS 51 3.42 1 0.03 0.27 * Upper HA ARG+ 71 - HN SER 72 3.14 17 0.25 0.35 ++ * ++++++++++ ++++ Upper HA PRO 46 - HN GLY 48 4.17 1 0.02 0.23 * Upper HN ARG+ 52 - HB2 ARG+ 52 3.73 1 0.06 0.25 * Upper HA PRO 43 - HN LEU 45 4.14 2 0.04 0.27 * + Upper HN TYR 59 - HB3 TYR 59 3.39 1 0.09 0.21 * Upper HB2 ARG+ 58 - HN TYR 59 3.86 1 0.03 0.25 * Upper HA PRO 46 - HN GLY 49 4.48 1 0.05 0.32 * Upper HA VAL 84 - HN GLU- 85 2.90 3 0.10 0.39 +* + Upper HA GLU- 40 - HN PHE 41 2.80 1 0.02 0.46 * Upper HA TYR 87 - HN SER 88 3.05 2 0.04 0.39 + * Upper HB2 TYR 101 - HN VAL 102 4.10 1 0.02 0.37 * Upper HA HIS 75 - HN LEU 79 3.76 2 0.11 0.27 *+ Upper QD PHE 70 - HE1 HIS 75 5.48 10 0.18 0.35 +++ + +++ + *+ Upper HE1 HIS 69 - HZ PHE 70 4.01 9 0.14 0.32 *+ + +++++ + Upper HE1 HIS 69 - HB2 HIS 75 3.42 20 0.35 0.47 ++++++*+++++++++++++ Upper HE1 HIS 69 - HB3 HIS 75 3.42 11 0.21 0.27 ++++ +++ ++ +* Upper HB3 CYS- 53 - HZ PHE 70 3.33 11 0.20 0.32 ++ + +++++++ * Upper HB3 HIS 51 - HD2 HIS 51 3.30 1 0.09 0.35 * Upper HD2 HIS 75 - HG2 LYS+ 76 3.67 2 0.12 0.27 + * Upper ZN CYSZ 56 - NE2 HIS 69 1.95 20 0.22 0.22 +++++++++++*++++++++ Upper ZN CYSZ 56 - NE2 HIS 75 1.95 12 0.20 0.21 +++ +++ ++ + +* + Upper QB LEU 66 - HZ PHE 70 4.98 3 0.10 0.26 * ++ Upper HE1 HIS 69 - QB HIS 75 3.08 15 0.21 0.24 ++++ +++++ + * ++++ Upper HB2 PHE 70 - HB2 HIS 75 6.75 15 0.23 0.38 +++ +++ + +++*++++ Upper QB PHE 70 - HD2 HIS 75 3.62 15 0.27 0.47 ++++ +++ ++*+++++ Upper HN SER 88 - QB GLU- 91 4.58 1 0.02 0.24 * Upper QB GLU- 90 - QG GLU- 93 4.15 1 0.03 0.20 * VdW SG CYS- 53 - NE2 HIS 75 2.90 2 0.14 0.22 + * VdW SG CYSZ 56 - HE1 HIS 75 2.60 1 0.17 0.20 * VdW HE1 HIS 69 - HD2 PHE 70 2.00 1 0.04 0.23 * VdW HE1 HIS 69 - CD2 HIS 75 2.35 20 0.34 0.42 ++++++++++++++++++*+ VdW HD2 PHE 70 - HD2 HIS 75 2.00 4 0.09 0.25 ++ + * VdW HD1 PHE 70 - HD2 HIS 75 2.00 3 0.06 0.26 + + * Angle PSI HIS 69 311.00 331.00 1 1.65 5.81 * Angle PSI LYS+ 73 314.00 334.00 9 4.98 6.26 ++* ++ ++ + + Angle PHI ASP- 74 285.00 305.00 7 4.46 6.78 + + ++ * + + 54 violated distance constraints. 6 violated van der Waals constraints. 3 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.40 +/- 0.12 A (0.25..0.64 A) Average heavy atom RMSD to mean : 1.16 +/- 0.15 A (0.98..1.49 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 0.15 0.34 0.45 0.77 0.43 0.74 0.44 0.26 0.34 0.51 0.75 0.58 0.74 0.46 0.42 0.51 0.26 0.36 0.56 0.28 2 1.28 0.37 0.50 0.82 0.41 0.78 0.42 0.29 0.30 0.50 0.76 0.63 0.75 0.50 0.43 0.55 0.24 0.31 0.58 0.30 3 1.65 1.35 0.46 0.63 0.60 0.70 0.65 0.24 0.31 0.74 0.64 0.53 0.83 0.40 0.59 0.48 0.43 0.47 0.61 0.34 4 1.68 1.46 1.66 0.59 0.66 0.59 0.60 0.41 0.52 0.51 0.56 0.36 0.67 0.30 0.38 0.25 0.48 0.50 0.37 0.25 5 1.94 1.87 1.94 1.23 1.03 0.70 1.04 0.69 0.86 0.91 0.69 0.34 1.08 0.51 0.75 0.51 0.85 0.89 0.76 0.64 6 1.34 1.54 1.48 1.68 2.01 0.87 0.44 0.49 0.46 0.61 0.92 0.85 0.67 0.74 0.56 0.71 0.43 0.42 0.70 0.49 7 1.75 1.89 2.24 1.90 2.17 1.96 0.87 0.71 0.78 0.75 0.56 0.61 0.63 0.66 0.72 0.55 0.70 0.79 0.60 0.55 8 1.84 1.60 1.32 1.87 2.22 1.63 2.31 0.55 0.55 0.44 0.95 0.80 0.75 0.73 0.57 0.68 0.46 0.45 0.68 0.49 9 1.68 1.49 0.89 1.64 1.95 1.38 2.36 1.31 0.29 0.62 0.65 0.52 0.74 0.39 0.47 0.46 0.32 0.34 0.50 0.25 10 1.71 1.44 1.10 1.71 2.10 1.47 2.14 1.27 1.29 0.69 0.66 0.70 0.71 0.51 0.59 0.58 0.33 0.35 0.59 0.36 11 1.50 1.71 1.65 1.81 2.15 1.32 1.80 1.48 1.56 1.45 0.84 0.65 0.68 0.64 0.41 0.55 0.49 0.54 0.53 0.45 12 1.85 1.66 1.83 1.48 1.75 2.02 1.65 2.19 1.94 1.83 2.10 0.60 0.67 0.55 0.71 0.55 0.72 0.74 0.53 0.54 13 1.46 1.49 1.67 1.31 1.57 1.76 1.65 1.86 1.63 1.79 1.74 1.42 0.88 0.41 0.53 0.31 0.66 0.68 0.51 0.43 14 1.50 1.74 2.12 1.61 2.12 1.67 1.55 2.13 2.08 1.89 1.80 1.56 1.61 0.80 0.65 0.73 0.65 0.66 0.52 0.59 15 1.55 1.45 1.75 1.19 1.26 1.78 1.79 1.92 1.77 1.71 1.73 1.66 1.50 1.73 0.48 0.36 0.50 0.57 0.50 0.33 16 1.75 1.71 1.44 1.82 2.07 1.36 2.21 1.72 1.38 1.65 1.58 2.16 1.90 2.07 1.95 0.48 0.46 0.47 0.45 0.33 17 1.40 1.59 1.43 1.63 1.92 1.38 1.83 1.39 1.43 1.42 1.05 1.98 1.54 1.81 1.62 1.60 0.54 0.58 0.44 0.31 18 1.41 1.38 1.94 1.63 1.92 1.61 1.74 1.83 1.84 1.78 1.65 1.80 1.64 1.62 1.51 1.95 1.57 0.32 0.53 0.29 19 1.32 1.59 1.97 1.56 1.91 1.58 1.80 2.07 1.96 1.84 1.65 1.87 1.56 1.52 1.62 1.90 1.75 1.51 0.51 0.34 20 1.42 1.73 1.50 1.70 2.02 1.24 1.91 1.61 1.41 1.46 1.07 1.87 1.55 1.62 1.71 1.51 1.16 1.76 1.60 0.35 mean 1.02 1.01 1.12 1.06 1.46 1.04 1.49 1.30 1.12 1.11 1.09 1.35 1.06 1.29 1.11 1.30 0.98 1.17 1.21 1.01 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.48 +/- 0.18 A (0.15..0.77 A) (heavy): 1.58 +/- 0.20 A (1.28..1.94 A) Structure 2 (bb ): 0.49 +/- 0.20 A (0.15..0.82 A) (heavy): 1.58 +/- 0.17 A (1.28..1.89 A) Structure 3 (bb ): 0.53 +/- 0.16 A (0.24..0.83 A) (heavy): 1.63 +/- 0.34 A (0.89..2.24 A) Structure 4 (bb ): 0.48 +/- 0.12 A (0.25..0.67 A) (heavy): 1.61 +/- 0.20 A (1.19..1.90 A) Structure 5 (bb ): 0.76 +/- 0.19 A (0.34..1.08 A) (heavy): 1.90 +/- 0.28 A (1.23..2.22 A) Structure 6 (bb ): 0.63 +/- 0.19 A (0.41..1.03 A) (heavy): 1.59 +/- 0.24 A (1.24..2.02 A) Structure 7 (bb ): 0.70 +/- 0.10 A (0.55..0.87 A) (heavy): 1.93 +/- 0.24 A (1.55..2.36 A) Structure 8 (bb ): 0.63 +/- 0.19 A (0.42..1.04 A) (heavy): 1.77 +/- 0.33 A (1.27..2.31 A) Structure 9 (bb ): 0.47 +/- 0.16 A (0.24..0.74 A) (heavy): 1.63 +/- 0.34 A (0.89..2.36 A) Structure 10 (bb ): 0.53 +/- 0.18 A (0.29..0.86 A) (heavy): 1.63 +/- 0.28 A (1.10..2.14 A) Structure 11 (bb ): 0.61 +/- 0.13 A (0.41..0.91 A) (heavy): 1.62 +/- 0.28 A (1.05..2.15 A) Structure 12 (bb ): 0.69 +/- 0.12 A (0.53..0.95 A) (heavy): 1.82 +/- 0.22 A (1.42..2.19 A) Structure 13 (bb ): 0.59 +/- 0.16 A (0.31..0.88 A) (heavy): 1.61 +/- 0.15 A (1.31..1.90 A) Structure 14 (bb ): 0.73 +/- 0.12 A (0.52..1.08 A) (heavy): 1.78 +/- 0.22 A (1.50..2.13 A) Structure 15 (bb ): 0.53 +/- 0.14 A (0.30..0.80 A) (heavy): 1.64 +/- 0.20 A (1.19..1.95 A) Structure 16 (bb ): 0.53 +/- 0.11 A (0.38..0.75 A) (heavy): 1.77 +/- 0.26 A (1.36..2.21 A) Structure 17 (bb ): 0.52 +/- 0.12 A (0.25..0.73 A) (heavy): 1.55 +/- 0.24 A (1.05..1.98 A) Structure 18 (bb ): 0.49 +/- 0.17 A (0.24..0.85 A) (heavy): 1.69 +/- 0.17 A (1.38..1.95 A) Structure 19 (bb ): 0.52 +/- 0.17 A (0.31..0.89 A) (heavy): 1.71 +/- 0.20 A (1.32..2.07 A) Structure 20 (bb ): 0.55 +/- 0.09 A (0.37..0.76 A) (heavy): 1.57 +/- 0.25 A (1.07..2.02 A) Mean structure (bb ): 0.40 +/- 0.12 A (0.25..0.64 A) (heavy): 1.16 +/- 0.15 A (0.98..1.49 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.42 2.74 0.00 0.00 37 PRO : 2.36 2.50 0.33 0.59 38 ASN : 3.14 4.02 0.51 1.41 39 ALA : 3.29 3.61 0.65 1.17 40 GLU- : 2.71 3.89 0.56 2.38 41 PHE : 1.90 2.27 0.37 1.87 42 ASP- : 1.73 2.64 0.35 1.40 43 PRO : 1.43 1.74 0.24 0.48 44 ASP- : 1.44 1.87 0.15 0.89 45 LEU : 1.24 2.10 0.17 1.32 46 PRO : 1.28 1.27 0.11 0.18 47 GLY : 1.65 1.76 0.17 0.43 48 GLY : 1.44 1.49 0.25 0.34 49 GLY : 1.07 1.32 0.28 0.63 50 LEU : 0.79 1.67 0.28 1.25 51 HIS : 0.30 0.45 0.20 0.43 52 ARG+ : 0.22 2.13 0.06 2.09 53 CYS- : 0.25 0.25 0.05 0.09 54 LEU : 0.35 1.23 0.02 1.08 55 ALA : 0.33 0.33 0.01 0.03 56 CYSZ : 0.24 0.25 0.03 0.07 57 ALA : 0.26 0.29 0.05 0.09 58 ARG+ : 0.26 1.40 0.07 1.44 59 TYR : 0.33 2.32 0.10 2.29 60 PHE : 0.28 0.75 0.07 0.73 61 ILE : 0.37 1.04 0.04 0.95 62 ASP- : 0.38 1.25 0.07 1.12 63 SER : 0.35 0.39 0.05 0.12 64 THR : 0.28 0.39 0.03 0.12 65 ASN : 0.34 0.75 0.03 0.44 66 LEU : 0.52 0.84 0.04 1.08 67 LYS+ : 0.68 1.26 0.04 0.99 68 THR : 0.54 0.66 0.04 0.11 69 HIS : 0.29 0.26 0.05 0.19 70 PHE : 0.27 0.80 0.04 0.79 71 ARG+ : 0.36 1.76 0.03 1.59 72 SER : 0.24 0.34 0.04 0.18 73 LYS+ : 0.25 1.22 0.01 1.21 74 ASP- : 0.32 0.80 0.04 0.62 75 HIS : 0.18 0.19 0.04 0.11 76 LYS+ : 0.29 0.56 0.04 0.50 77 LYS+ : 0.38 1.12 0.05 0.99 78 ARG+ : 0.41 1.17 0.05 1.14 79 LEU : 0.47 0.81 0.04 0.65 80 LYS+ : 0.70 1.43 0.04 1.08 81 GLN : 0.97 1.56 0.06 1.06 82 LEU : 1.11 1.40 0.14 0.68 83 SER : 1.48 1.89 0.46 1.14 84 VAL : 2.37 3.17 0.59 1.67 85 GLU- : 3.16 4.91 0.73 2.76 86 PRO : 3.41 3.84 0.63 1.35 87 TYR : 3.43 4.64 0.52 2.64 88 SER : 3.40 3.86 0.73 1.58 89 GLN : 3.27 4.07 0.59 2.08 90 GLU- : 4.41 5.55 0.84 2.30 91 GLU- : 4.85 5.62 0.68 1.69 92 ALA : 5.57 5.75 0.79 1.15 93 GLU- : 7.43 7.48 0.84 2.41 94 ARG+ : 9.39 11.08 0.99 3.20 95 ALA : 10.85 11.13 1.18 1.75 96 ALA : 11.48 11.67 1.14 1.69 97 GLY : 11.64 11.70 0.99 1.26 98 MET : 11.12 12.09 1.09 2.99 99 GLY : 9.62 9.57 1.06 1.32 100 SER : 7.87 8.00 0.94 1.72 101 TYR : 7.05 7.63 0.94 3.13 102 VAL : 8.09 8.83 0.00 0.00