Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.87 3 4.4 0.31 0 0.3 0.11 1 1.7 0.21 0 21.9 4.59 2 2.02 5 4.7 0.35 0 0.3 0.12 0 2.8 0.13 1 31.1 5.65 3 2.02 4 4.9 0.41 0 0.4 0.10 0 2.5 0.17 0 25.8 4.64 4 2.11 4 4.7 0.31 0 0.3 0.11 1 1.9 0.21 2 33.6 6.46 5 2.17 5 6.0 0.31 0 0.4 0.10 0 2.3 0.17 1 24.5 5.57 6 2.21 5 5.2 0.31 0 0.3 0.11 2 2.7 0.20 1 25.3 5.45 7 2.25 4 5.0 0.43 0 0.3 0.11 1 2.2 0.22 1 27.5 5.38 8 2.26 6 4.8 0.37 0 0.3 0.11 1 2.2 0.21 1 28.0 5.83 9 2.34 7 5.4 0.40 0 0.4 0.09 0 3.6 0.17 1 40.3 6.15 10 2.35 7 5.5 0.33 0 0.3 0.11 1 2.4 0.22 1 29.6 5.34 11 2.35 6 6.2 0.33 0 0.3 0.12 0 2.8 0.18 0 27.3 4.28 12 2.36 8 5.5 0.34 0 0.3 0.11 2 2.9 0.22 0 24.8 4.63 13 2.37 5 5.7 0.39 0 0.3 0.11 0 2.5 0.16 0 34.8 4.95 14 2.37 7 6.1 0.37 0 0.3 0.11 0 2.5 0.17 0 27.8 4.63 15 2.38 7 7.4 0.33 0 0.4 0.12 0 3.6 0.10 1 34.0 5.53 16 2.39 4 5.8 0.34 0 0.3 0.12 1 3.0 0.23 0 27.2 4.43 17 2.41 6 5.7 0.37 0 0.4 0.11 0 3.0 0.18 0 29.1 4.43 18 2.41 7 6.2 0.39 0 0.4 0.10 0 2.6 0.14 0 35.0 4.89 19 2.41 4 5.8 0.34 0 0.4 0.11 1 3.0 0.32 0 31.5 4.36 20 2.45 8 6.7 0.32 0 0.3 0.12 1 2.5 0.21 0 26.2 3.75 Ave 2.27 6 5.6 0.35 0 0.3 0.11 1 2.6 0.19 1 29.3 5.05 +/- 0.16 1 0.7 0.04 0 0.0 0.01 1 0.5 0.04 1 4.4 0.68 Min 1.87 3 4.4 0.31 0 0.3 0.09 0 1.7 0.10 0 21.9 3.75 Max 2.45 8 7.4 0.43 0 0.4 0.12 2 3.6 0.32 2 40.3 6.46 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 ASP- 36 - HB2 ASP- 36 3.14 1 0.02 0.23 * Upper HB3 LEU 54 - HN ALA 55 3.83 2 0.06 0.21 + * Upper HB2 LEU 50 - HN HIS 51 4.26 1 0.04 0.24 * Upper HB2 LEU 54 - HN ALA 55 3.83 3 0.07 0.24 + * + Upper HA2 GLY 48 - HN LEU 50 4.14 1 0.03 0.26 * Upper HN VAL 84 - HB VAL 84 3.52 1 0.08 0.20 * Upper HN TYR 59 - HB3 TYR 59 3.39 1 0.10 0.20 * Upper HN GLU- 40 - HB3 GLU- 40 3.14 6 0.13 0.38 + + + +* + Upper HN TYR 101 - HB2 TYR 101 3.30 1 0.05 0.29 * Upper HG LEU 66 - HN LYS+ 67 4.69 7 0.15 0.34 + + ++* + + Upper HB2 HIS 69 - HZ PHE 70 5.50 18 0.31 0.43 ++++++*+ ++++++++ ++ Upper HB2 HIS 51 - HG LEU 66 4.69 4 0.07 0.31 * + + + Upper HG LEU 54 - HN ALA 55 5.16 1 0.02 0.21 * Upper HA SER 88 - HN GLN 89 3.14 1 0.02 0.40 * Upper HN TYR 101 - HB3 TYR 101 3.30 1 0.03 0.39 * Upper HN ASP- 36 - HB3 ASP- 36 3.14 3 0.04 0.29 * + + Upper HN GLU- 90 - HN GLU- 91 3.27 1 0.01 0.26 * Upper HA ALA 96 - HN GLY 97 3.39 1 0.02 0.24 * Upper HA LEU 50 - HN HIS 51 3.36 1 0.08 0.27 * Upper HN ILE 61 - HB ILE 61 3.33 2 0.06 0.29 + * Upper HB3 LEU 79 - HN LYS+ 80 3.76 1 0.03 0.24 * Upper HN VAL 84 - HN GLU- 85 3.98 4 0.14 0.41 * + + + Upper HN LEU 50 - HN HIS 51 3.42 1 0.03 0.27 * Upper HN ARG+ 52 - HB3 ARG+ 52 3.73 3 0.06 0.26 +* + Upper HB2 ARG+ 58 - HN TYR 59 3.86 3 0.06 0.28 + * + Upper HN ASP- 44 - HB3 ASP- 44 3.33 1 0.02 0.34 * Upper HA PRO 46 - HN GLY 49 4.48 1 0.03 0.24 * Upper HN ASP- 62 - HB2 ASN 65 3.89 1 0.02 0.37 * Upper HA VAL 84 - HN GLU- 85 2.90 2 0.07 0.31 + * Upper HB VAL 84 - HN GLU- 85 3.64 1 0.07 0.22 * Upper HB2 GLU- 40 - HN PHE 41 3.89 1 0.03 0.27 * Upper HN SER 88 - HN GLN 89 4.07 1 0.02 0.23 * Upper HN HIS 51 - HN ARG+ 52 3.79 1 0.04 0.27 * Upper HN GLU- 40 - HB2 GLU- 40 3.14 2 0.05 0.37 * + Upper HA HIS 75 - HN LEU 79 3.76 2 0.12 0.27 * + Upper HG LEU 45 - HN LEU 50 4.17 1 0.04 0.26 * Upper HD3 PRO 43 - HN ASP- 44 5.50 1 0.01 0.24 * Upper HD2 HIS 69 - HZ PHE 70 3.61 12 0.20 0.36 + + +++ +++*+ + + Upper HB3 CYS- 53 - HZ PHE 70 3.33 13 0.22 0.30 + + ++ +++*++++ + Upper HB3 HIS 51 - HD2 HIS 51 3.30 1 0.14 0.32 * Upper QB PHE 70 - HD2 HIS 75 3.62 1 0.10 0.20 * Upper HN SER 88 - QB GLU- 91 4.58 1 0.01 0.24 * VdW C PRO 43 - HN LEU 45 2.35 1 0.02 0.32 * VdW HB2 CYS- 53 - HE2 PHE 70 2.00 1 0.06 0.20 * VdW HB2 CYS- 53 - HE1 PHE 70 2.00 1 0.05 0.21 * VdW HD2 PHE 70 - HD2 HIS 75 2.00 4 0.08 0.23 + + + * VdW HD1 PHE 70 - HD2 HIS 75 2.00 5 0.07 0.22 + + + * + Angle PSI LYS+ 73 314.00 334.00 9 5.02 6.46 + *++++++ + Angle PHI ASP- 74 285.00 305.00 1 3.35 5.97 * 42 violated distance constraints. 5 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.42 +/- 0.07 A (0.31..0.58 A) Average heavy atom RMSD to mean : 1.18 +/- 0.16 A (0.87..1.45 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 0.57 0.51 0.51 0.68 0.66 0.36 0.60 0.57 0.61 0.47 0.53 0.53 0.44 0.72 0.47 0.62 0.73 0.60 0.44 0.36 2 1.77 0.59 0.63 0.50 0.52 0.67 0.63 0.43 0.55 0.80 0.51 0.84 0.74 0.64 0.59 0.46 0.41 0.69 0.72 0.43 3 1.57 2.08 0.33 0.48 0.73 0.62 0.61 0.52 0.70 0.62 0.67 0.75 0.55 0.47 0.30 0.63 0.54 0.19 0.41 0.34 4 1.38 1.79 1.41 0.57 0.73 0.69 0.60 0.58 0.77 0.55 0.61 0.68 0.50 0.57 0.25 0.68 0.64 0.41 0.43 0.38 5 1.65 1.56 1.49 1.49 0.51 0.70 0.60 0.26 0.55 0.83 0.58 0.89 0.73 0.48 0.53 0.46 0.30 0.53 0.68 0.39 6 1.94 2.20 1.83 1.93 1.78 0.71 0.52 0.46 0.52 0.80 0.35 0.81 0.70 0.71 0.67 0.36 0.54 0.79 0.71 0.46 7 1.20 1.85 1.68 1.41 1.71 2.13 0.58 0.56 0.56 0.59 0.63 0.55 0.49 0.73 0.60 0.66 0.75 0.68 0.51 0.43 8 1.55 1.68 1.46 1.49 1.20 1.65 1.63 0.52 0.53 0.69 0.44 0.67 0.55 0.58 0.54 0.53 0.67 0.67 0.53 0.39 9 1.96 1.93 1.76 1.96 1.46 1.48 2.04 1.54 0.45 0.78 0.51 0.80 0.67 0.49 0.51 0.40 0.33 0.58 0.63 0.32 10 1.77 1.86 1.99 1.73 1.79 1.56 1.77 1.71 1.60 0.91 0.60 0.94 0.79 0.65 0.66 0.38 0.54 0.77 0.75 0.49 11 1.66 2.27 1.59 1.49 1.76 2.13 1.57 1.68 2.24 2.06 0.62 0.37 0.27 0.88 0.59 0.83 0.90 0.66 0.40 0.52 12 2.18 2.27 1.75 1.95 1.75 1.37 2.12 1.66 1.51 1.70 1.98 0.64 0.57 0.74 0.56 0.44 0.62 0.75 0.61 0.38 13 1.60 2.12 1.72 1.81 1.70 1.84 1.94 1.50 1.83 2.10 1.84 1.94 0.36 0.89 0.69 0.89 0.97 0.78 0.48 0.58 14 1.43 2.06 1.55 1.45 1.72 1.81 1.60 1.34 2.10 1.91 1.51 1.86 1.58 0.76 0.50 0.76 0.79 0.58 0.26 0.41 15 1.58 1.71 1.54 1.54 1.12 1.87 1.83 1.25 1.67 1.93 1.84 1.95 1.46 1.74 0.51 0.60 0.52 0.48 0.63 0.47 16 2.08 2.20 1.75 1.75 1.72 1.59 2.08 1.71 1.47 1.49 1.82 1.40 1.89 1.88 1.78 0.58 0.59 0.40 0.41 0.31 17 1.47 1.75 1.50 1.53 1.32 1.55 1.59 1.25 1.78 1.60 1.75 1.64 1.75 1.43 1.33 1.75 0.44 0.71 0.73 0.41 18 1.73 1.21 1.77 1.67 1.19 1.92 1.81 1.57 1.70 1.75 2.03 2.01 2.02 2.03 1.45 1.91 1.49 0.60 0.74 0.45 19 1.72 2.02 1.28 1.63 1.43 1.84 1.85 1.46 1.82 2.21 1.74 1.88 1.68 1.72 1.40 1.95 1.56 1.63 0.41 0.42 20 1.51 1.97 1.47 1.37 1.54 2.04 1.53 1.25 1.99 2.01 1.50 2.09 1.68 1.38 1.52 1.93 1.53 1.82 1.53 0.36 mean 1.13 1.45 1.08 1.05 0.95 1.32 1.25 0.87 1.28 1.32 1.33 1.36 1.28 1.16 1.04 1.30 0.95 1.21 1.18 1.13 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.56 +/- 0.10 A (0.36..0.73 A) (heavy): 1.67 +/- 0.24 A (1.20..2.18 A) Structure 2 (bb ): 0.60 +/- 0.12 A (0.41..0.84 A) (heavy): 1.91 +/- 0.27 A (1.21..2.27 A) Structure 3 (bb ): 0.54 +/- 0.15 A (0.19..0.75 A) (heavy): 1.64 +/- 0.20 A (1.28..2.08 A) Structure 4 (bb ): 0.56 +/- 0.13 A (0.25..0.77 A) (heavy): 1.62 +/- 0.20 A (1.37..1.96 A) Structure 5 (bb ): 0.57 +/- 0.16 A (0.26..0.89 A) (heavy): 1.55 +/- 0.21 A (1.12..1.79 A) Structure 6 (bb ): 0.62 +/- 0.14 A (0.35..0.81 A) (heavy): 1.81 +/- 0.23 A (1.37..2.20 A) Structure 7 (bb ): 0.61 +/- 0.10 A (0.36..0.75 A) (heavy): 1.75 +/- 0.25 A (1.20..2.13 A) Structure 8 (bb ): 0.58 +/- 0.07 A (0.44..0.69 A) (heavy): 1.50 +/- 0.17 A (1.20..1.71 A) Structure 9 (bb ): 0.53 +/- 0.14 A (0.26..0.80 A) (heavy): 1.78 +/- 0.23 A (1.46..2.24 A) Structure 10 (bb ): 0.64 +/- 0.15 A (0.38..0.94 A) (heavy): 1.82 +/- 0.20 A (1.49..2.21 A) Structure 11 (bb ): 0.66 +/- 0.19 A (0.27..0.91 A) (heavy): 1.81 +/- 0.25 A (1.49..2.27 A) Structure 12 (bb ): 0.58 +/- 0.10 A (0.35..0.75 A) (heavy): 1.84 +/- 0.25 A (1.37..2.27 A) Structure 13 (bb ): 0.71 +/- 0.19 A (0.36..0.97 A) (heavy): 1.79 +/- 0.19 A (1.46..2.12 A) Structure 14 (bb ): 0.58 +/- 0.17 A (0.26..0.79 A) (heavy): 1.69 +/- 0.24 A (1.34..2.10 A) Structure 15 (bb ): 0.63 +/- 0.13 A (0.47..0.89 A) (heavy): 1.61 +/- 0.24 A (1.12..1.95 A) Structure 16 (bb ): 0.52 +/- 0.12 A (0.25..0.69 A) (heavy): 1.80 +/- 0.21 A (1.40..2.20 A) Structure 17 (bb ): 0.59 +/- 0.16 A (0.36..0.89 A) (heavy): 1.56 +/- 0.16 A (1.25..1.78 A) Structure 18 (bb ): 0.61 +/- 0.18 A (0.30..0.97 A) (heavy): 1.72 +/- 0.25 A (1.19..2.03 A) Structure 19 (bb ): 0.59 +/- 0.16 A (0.19..0.79 A) (heavy): 1.70 +/- 0.23 A (1.28..2.21 A) Structure 20 (bb ): 0.55 +/- 0.15 A (0.26..0.75 A) (heavy): 1.67 +/- 0.26 A (1.25..2.09 A) Mean structure (bb ): 0.42 +/- 0.07 A (0.31..0.58 A) (heavy): 1.18 +/- 0.16 A (0.87..1.45 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.40 2.65 0.00 0.00 37 PRO : 2.46 2.54 0.25 0.40 38 ASN : 3.27 4.02 0.43 1.54 39 ALA : 3.72 4.17 0.68 1.17 40 GLU- : 2.57 3.48 0.48 1.97 41 PHE : 2.18 3.01 0.31 2.03 42 ASP- : 1.98 2.41 0.21 0.90 43 PRO : 2.06 2.31 0.25 0.43 44 ASP- : 1.92 2.41 0.21 0.80 45 LEU : 1.34 1.84 0.16 1.19 46 PRO : 1.45 1.42 0.12 0.19 47 GLY : 2.07 2.18 0.21 0.53 48 GLY : 1.87 1.96 0.32 0.52 49 GLY : 1.22 1.41 0.28 0.63 50 LEU : 0.99 1.71 0.28 1.19 51 HIS : 0.53 0.53 0.23 0.46 52 ARG+ : 0.32 1.89 0.07 1.81 53 CYS- : 0.23 0.24 0.05 0.11 54 LEU : 0.31 1.19 0.02 1.11 55 ALA : 0.34 0.36 0.02 0.04 56 CYSZ : 0.28 0.33 0.05 0.13 57 ALA : 0.27 0.29 0.06 0.07 58 ARG+ : 0.26 1.59 0.08 1.50 59 TYR : 0.28 1.93 0.08 1.90 60 PHE : 0.32 0.87 0.09 0.75 61 ILE : 0.40 0.96 0.07 0.88 62 ASP- : 0.38 0.97 0.09 0.79 63 SER : 0.37 0.51 0.08 0.16 64 THR : 0.34 0.50 0.03 0.09 65 ASN : 0.55 0.96 0.05 0.45 66 LEU : 0.60 0.95 0.06 0.83 67 LYS+ : 0.49 1.33 0.06 1.18 68 THR : 0.36 0.46 0.05 0.13 69 HIS : 0.26 0.27 0.03 0.13 70 PHE : 0.26 0.78 0.03 0.71 71 ARG+ : 0.25 1.81 0.02 1.73 72 SER : 0.21 0.34 0.05 0.23 73 LYS+ : 0.31 1.64 0.02 1.58 74 ASP- : 0.35 0.86 0.03 0.70 75 HIS : 0.19 0.25 0.03 0.14 76 LYS+ : 0.27 0.61 0.03 0.57 77 LYS+ : 0.35 1.09 0.05 0.96 78 ARG+ : 0.34 1.54 0.05 1.52 79 LEU : 0.42 0.78 0.04 0.69 80 LYS+ : 0.73 1.55 0.04 1.15 81 GLN : 0.88 1.51 0.04 1.16 82 LEU : 1.09 1.44 0.10 0.62 83 SER : 1.41 1.78 0.40 1.01 84 VAL : 1.89 2.70 0.75 2.12 85 GLU- : 2.70 4.12 0.70 2.49 86 PRO : 3.51 3.71 0.57 1.11 87 TYR : 3.91 5.54 0.53 2.75 88 SER : 3.93 4.57 0.85 1.80 89 GLN : 3.08 4.01 0.59 2.37 90 GLU- : 4.01 5.30 0.71 1.98 91 GLU- : 4.77 5.70 0.69 1.92 92 ALA : 5.14 5.21 0.68 0.97 93 GLU- : 6.20 6.24 0.76 2.13 94 ARG+ : 8.12 9.95 0.97 3.64 95 ALA : 10.10 10.39 1.04 1.60 96 ALA : 11.40 11.63 1.06 1.63 97 GLY : 11.50 11.41 0.89 1.17 98 MET : 11.01 11.70 0.80 2.30 99 GLY : 9.58 9.62 0.81 1.14 100 SER : 8.44 8.77 0.90 1.79 101 TYR : 7.62 8.75 1.02 3.48 102 VAL : 8.56 9.11 0.00 0.00