Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.55 25 14.5 0.57 0 4.1 0.16 1 52.7 5.41 2 4.65 20 13.9 0.58 0 4.5 0.13 1 60.9 6.68 3 4.74 23 14.2 0.58 0 4.0 0.19 1 69.3 6.10 4 4.78 23 14.9 0.57 0 3.9 0.19 1 50.9 5.23 5 4.81 20 14.3 0.57 0 3.9 0.16 2 64.7 6.08 6 4.91 19 15.0 0.57 0 4.8 0.15 3 60.4 6.71 7 4.97 19 14.1 0.58 0 4.8 0.17 2 70.6 6.33 8 4.99 23 14.8 0.58 0 4.8 0.15 0 62.2 4.99 9 5.05 25 15.5 0.58 2 4.7 0.22 2 48.3 6.64 10 5.20 27 15.3 0.58 0 4.4 0.19 1 61.2 8.23 11 5.21 26 15.9 0.58 0 4.5 0.15 1 62.0 7.23 12 5.26 22 15.1 0.68 0 4.2 0.20 3 62.8 5.38 13 5.35 27 15.8 0.57 1 4.7 0.27 2 61.7 7.03 14 5.39 23 14.8 0.60 1 4.9 0.25 2 59.3 8.73 15 5.54 29 16.8 0.58 0 6.0 0.16 1 57.6 8.20 16 5.54 23 14.9 0.57 3 5.6 0.27 4 69.9 6.18 17 5.60 28 16.0 0.57 0 5.2 0.20 2 55.6 6.18 18 5.66 27 16.0 0.60 1 5.1 0.21 2 59.6 7.66 19 5.74 31 16.5 0.57 0 4.4 0.19 2 65.3 8.04 20 5.78 23 14.8 0.58 1 6.3 0.31 5 97.6 9.99 Ave 5.19 24 15.2 0.58 0 4.7 0.20 2 62.6 6.85 +/- 0.37 3 0.8 0.02 1 0.6 0.05 1 9.9 1.27 Min 4.55 19 13.9 0.57 0 3.9 0.13 0 48.3 4.99 Max 5.78 31 16.8 0.68 3 6.3 0.31 5 97.6 9.99 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 GLN 81 - HA VAL 84 2.86 2 0.07 0.29 + * Upper HA LYS+ 73 - HB3 LYS+ 73 2.65 1 0.06 0.20 * Upper HN ILE 61 - HB ILE 61 3.24 14 0.18 0.26 +++++ +++ * ++++ + Upper HN LEU 66 - HB3 LEU 66 3.30 4 0.04 0.22 + *+ + Upper HB3 LEU 79 - HN LYS+ 80 3.61 4 0.13 0.30 + ++ * Upper HB2 LEU 79 - HN LYS+ 80 3.61 1 0.02 0.38 * Upper HB2 LEU 54 - HN ALA 55 3.67 5 0.11 0.34 + + +* + Upper HN ASP- 44 - HB2 ASP- 44 3.14 1 0.02 0.21 * Upper HB VAL 84 - HN GLU- 85 3.52 18 0.31 0.51 +++++++++++ + +*++++ Upper HN HIS 69 - HB3 HIS 69 3.14 1 0.02 0.40 * Upper HA SER 63 - HB3 LEU 66 3.67 3 0.04 0.27 + * + Upper HA LEU 50 - HN HIS 51 3.17 20 0.34 0.46 +++++++++*++++++++++ Upper HA LEU 66 - HB3 HIS 69 3.55 1 0.02 0.31 * Upper HN VAL 84 - HB VAL 84 3.39 11 0.21 0.39 + + +++ +* + ++ + Upper HN TYR 59 - HB2 TYR 59 3.27 3 0.08 0.24 +* + Upper HN TYR 59 - HB3 TYR 59 3.27 5 0.07 0.23 * + + + + Upper HA LYS+ 73 - HB2 LYS+ 73 2.65 2 0.02 0.23 * + Upper HA ALA 39 - HN GLU- 40 2.55 7 0.17 0.32 + ++ +++* Upper HG LEU 45 - HA LEU 50 3.52 1 0.03 0.21 * Upper HA ARG+ 52 - HD3 ARG+ 52 4.85 3 0.09 0.28 + * + Upper HA ARG+ 52 - HD2 ARG+ 52 4.85 1 0.02 0.30 * Upper HA ARG+ 78 - HD3 ARG+ 78 3.92 1 0.03 0.20 * Upper HN ARG+ 71 - HG2 ARG+ 71 4.04 1 0.02 0.21 * Upper HG LEU 54 - HA LEU 82 3.05 1 0.05 0.55 * Upper HA HIS 51 - HG LEU 66 3.79 3 0.07 0.26 + + * Upper HG LEU 66 - HN LYS+ 67 4.45 4 0.20 0.54 + +* + Upper HA SER 63 - HG LEU 66 4.32 2 0.03 0.28 + * Upper HB2 CYS 53 - HG LEU 66 5.44 1 0.05 0.21 * Upper HB3 CYS 53 - HG LEU 66 5.44 2 0.04 0.24 * + Upper HA ASN 38 - HN ALA 39 3.30 9 0.15 0.34 + ++ ++ +*+ + Upper HA GLU- 91 - HN ALA 92 2.80 20 0.58 0.58 ++++++*+++++++++++++ Upper HA SER 88 - HN GLN 89 2.96 9 0.16 0.41 ++ ++*+ +++ Upper HN SER 88 - HN GLN 89 3.86 1 0.10 0.20 * Upper HN TYR 101 - HN VAL 102 3.67 20 0.39 0.39 ++++*+++++++++++++++ Upper HA ALA 95 - HN ALA 96 2.83 20 0.49 0.50 ++++++++*+++++++++++ Upper HB2 HIS 69 - HN PHE 70 3.67 19 0.39 0.44 +++*++++++++++++++ + Upper HN GLU- 40 - HA GLU- 40 2.55 5 0.09 0.30 ++ + * + Upper HN ASN 38 - HB2 ASN 38 3.14 1 0.02 0.39 * Upper HA SER 63 - HN ASN 65 3.45 20 0.47 0.52 ++++++*+++++++++++++ Upper HA THR 68 - HN HIS 69 3.33 20 0.21 0.22 +*++++++++++++++++++ Upper HN ASP- 42 - HB3 ASP- 42 3.24 1 0.05 0.20 * Upper HA ASN 65 - HN LYS+ 67 4.32 8 0.19 0.29 + ++ * ++ ++ Upper HA PHE 70 - HN SER 72 3.86 3 0.19 0.29 + + * Upper HA HIS 69 - HN ARG+ 71 3.79 2 0.17 0.32 + * Upper HN ARG+ 58 - HN TYR 59 3.86 20 0.49 0.55 +++++++++*++++++++++ Upper HN ARG+ 52 - HB3 ARG+ 52 3.52 3 0.13 0.37 * + + Upper HN ARG+ 52 - HA TYR 59 3.89 20 0.50 0.62 +++++++++++*++++++++ Upper HN CYS 53 - HB2 CYS 53 3.45 1 0.06 0.21 * Upper HB3 ARG+ 52 - HN CYS 53 3.48 1 0.03 0.22 * Upper HB2 ARG+ 52 - HN CYS 53 3.48 4 0.07 0.40 + +* + Upper HA CYS 53 - HN ALA 55 3.83 4 0.12 0.26 + + * + Upper HB2 ARG+ 58 - HN TYR 59 3.70 1 0.06 0.23 * Upper HN ASP- 44 - HB3 ASP- 44 3.14 1 0.04 0.21 * Upper HA PHE 60 - HN ASP- 62 4.17 6 0.18 0.29 + + + * ++ Upper HA VAL 84 - HN GLU- 85 2.74 10 0.24 0.68 + ++ + + *+ + ++ Upper HN VAL 84 - HN GLU- 85 3.27 10 0.22 0.60 + + +++ + * ++ + Upper HN HIS 51 - HN ARG+ 52 3.58 20 0.48 0.52 +++++++++*++++++++++ Upper HN LEU 79 - HN GLN 81 3.76 5 0.17 0.30 + *+ ++ Upper HN ASP- 62 - HN SER 63 3.92 5 0.17 0.45 + +++ * Upper HN PHE 60 - HN ILE 61 3.86 20 0.47 0.57 +*++++++++++++++++++ Upper HN ASP- 62 - HB3 ASN 65 3.67 1 0.16 0.23 * Upper HG3 PRO 37 - HN GLU- 40 3.79 11 0.20 0.32 ++ +*+ ++ ++ + + Upper HN LEU 54 - HG LEU 54 4.29 12 0.16 0.29 ++ ++ ++ + ++ *++ Upper HN GLN 81 - HG2 GLN 81 4.17 1 0.04 0.40 * Upper HG LEU 54 - HN LEU 82 3.36 2 0.11 0.27 + * Upper HG LEU 45 - HN LEU 50 3.79 1 0.05 0.31 * Upper HN LEU 66 - HG LEU 66 4.26 16 0.20 0.29 +++++++++ ++ *+++ + Upper HG LEU 54 - HN ALA 55 4.79 9 0.19 0.34 + + + +* + +++ Upper HE1 HIS 69 - HZ PHE 70 5.50 1 0.01 0.27 * Upper QG PRO 37 - QG PRO 43 4.15 1 0.09 0.22 * Upper QB LEU 66 - HE1 HIS 69 6.01 1 0.07 0.21 * Upper QG ARG+ 78 - HN LYS+ 80 4.61 12 0.22 0.60 +++ +++ +++ +* + Upper QB GLN 81 - HA GLN 89 4.52 1 0.07 0.21 * Upper QB TYR 87 - HN SER 88 3.68 2 0.11 0.28 * + VdW O ASP- 44 - C LEU 45 2.60 2 0.13 0.27 + * VdW N ARG+ 52 - HG2 ARG+ 52 2.30 1 0.06 0.21 * VdW HA ARG+ 52 - HA TYR 59 2.00 1 0.14 0.21 * VdW C ARG+ 78 - CG ARG+ 78 2.80 1 0.04 0.22 * VdW HN GLU- 85 - HD2 PRO 86 1.95 3 0.07 0.31 + + * VdW HB3 GLU- 85 - HD3 PRO 86 2.00 1 0.03 0.21 * Angle PHI HIS 51 235.00 277.00 1 2.68 5.23 * Angle PSI HIS 51 112.00 150.00 16 6.00 8.20 +++ +++ + ++++*++++ Angle PHI TYR 59 206.00 254.00 2 2.76 6.02 * + Angle PHI ASN 65 287.00 307.00 12 5.51 8.73 ++++ ++ +* ++++ Angle PSI HIS 75 304.00 324.00 1 0.34 5.18 * Angle PHI LYS+ 76 285.00 305.00 1 0.75 9.99 * Angle PSI LYS+ 76 310.00 330.00 1 0.70 7.10 * Angle PHI LYS+ 77 285.00 305.00 1 0.67 7.26 * Angle PHI ARG+ 78 287.00 307.00 1 1.75 7.58 * Angle PSI GLN 81 312.00 338.00 1 1.57 5.04 * Angle PHI LEU 82 271.00 301.00 1 1.95 6.18 * 74 violated distance constraints. 6 violated van der Waals constraints. 11 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.80 +/- 0.22 A (0.45..1.34 A) Average heavy atom RMSD to mean : 1.39 +/- 0.24 A (0.99..1.89 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 40..82.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.73 1.09 1.15 0.71 1.35 1.33 1.11 0.98 1.40 0.66 0.91 0.55 0.79 1.93 1.06 0.82 1.33 0.94 1.29 0.70 2 1.64 0.76 1.45 0.81 1.09 0.89 1.21 0.63 1.56 0.81 0.98 0.85 0.84 1.79 1.01 1.19 0.84 1.26 1.15 0.67 3 2.05 1.32 1.36 0.84 0.87 0.60 1.01 0.79 1.37 0.92 0.77 1.15 1.02 1.28 0.83 1.36 0.88 1.20 0.76 0.56 4 1.86 2.11 2.13 0.83 1.77 1.68 0.60 1.67 1.56 0.94 0.86 1.40 1.61 1.54 0.97 1.29 1.84 1.16 1.19 1.03 5 1.54 1.70 1.82 1.66 1.21 1.10 0.60 1.06 1.26 0.49 0.48 1.02 1.08 1.37 0.70 1.14 1.25 0.91 0.84 0.45 6 2.41 2.21 2.24 3.08 2.41 1.06 1.54 0.93 1.30 1.37 1.26 1.30 1.06 1.46 1.12 1.62 1.10 1.38 0.96 0.93 7 2.34 1.58 1.41 2.60 1.92 2.09 1.28 0.74 1.56 1.08 1.00 1.36 1.17 1.45 1.08 1.52 0.67 1.44 1.04 0.83 8 1.80 1.90 1.79 1.34 1.34 2.84 2.17 1.40 1.51 0.74 0.60 1.36 1.45 1.22 0.88 1.31 1.49 1.09 0.93 0.78 9 1.58 1.67 1.87 2.41 1.89 2.13 1.91 2.22 1.54 0.98 1.11 0.96 0.82 1.79 1.11 1.24 0.58 1.32 1.15 0.75 10 2.13 2.25 2.12 2.26 1.67 2.44 2.21 1.99 2.21 1.47 1.23 1.37 1.24 1.67 1.14 1.65 1.79 0.85 1.21 1.11 11 1.54 1.59 1.82 1.83 1.16 2.29 1.87 1.59 1.74 1.85 0.60 0.92 1.07 1.56 0.93 0.96 1.20 0.98 1.06 0.56 12 1.68 1.62 1.67 1.76 1.28 2.34 1.74 1.55 1.95 1.76 1.26 1.10 1.18 1.23 0.67 1.20 1.32 0.96 0.80 0.51 13 1.52 1.89 2.17 2.30 1.95 2.31 2.44 2.30 1.67 2.15 1.84 2.10 0.61 2.05 1.19 0.85 1.35 0.91 1.39 0.82 14 1.61 1.90 2.00 2.35 1.80 2.33 2.19 2.15 1.69 1.98 1.85 2.02 1.52 1.94 1.16 1.16 1.17 0.93 1.27 0.79 15 2.49 2.42 2.18 2.46 2.00 2.21 2.23 2.09 2.52 2.13 2.06 1.93 2.71 2.58 1.28 2.10 1.78 1.67 0.98 1.34 16 1.79 1.74 1.56 1.61 1.67 2.52 2.03 1.53 1.96 1.94 1.77 1.56 2.09 1.85 2.20 1.32 1.30 1.03 0.62 0.59 17 1.81 2.25 2.39 2.42 1.99 2.52 2.49 2.25 2.01 2.34 1.86 2.18 1.87 2.01 2.81 2.35 1.52 1.17 1.54 1.02 18 1.99 2.00 2.08 2.70 1.96 2.16 1.77 2.28 1.59 2.36 1.89 2.10 2.09 1.88 2.39 2.26 2.06 1.59 1.26 0.99 19 2.16 2.17 2.10 2.06 1.77 2.66 2.32 1.89 2.29 1.57 1.83 1.88 1.95 1.89 2.35 2.00 2.24 2.47 1.18 0.80 20 2.02 2.07 1.68 1.96 1.54 2.53 2.14 1.65 2.06 1.84 1.91 1.74 2.28 2.09 1.91 1.54 2.44 2.07 2.08 0.70 mean 1.23 1.24 1.26 1.61 0.99 1.89 1.49 1.30 1.33 1.46 1.02 1.08 1.46 1.35 1.76 1.23 1.67 1.52 1.49 1.34 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.06 +/- 0.33 A (0.55..1.93 A) (heavy): 1.89 +/- 0.31 A (1.52..2.49 A) Structure 2 (bb ): 1.04 +/- 0.31 A (0.63..1.79 A) (heavy): 1.90 +/- 0.29 A (1.32..2.42 A) Structure 3 (bb ): 0.99 +/- 0.24 A (0.60..1.37 A) (heavy): 1.92 +/- 0.29 A (1.32..2.39 A) Structure 4 (bb ): 1.31 +/- 0.35 A (0.60..1.84 A) (heavy): 2.15 +/- 0.43 A (1.34..3.08 A) Structure 5 (bb ): 0.93 +/- 0.26 A (0.48..1.37 A) (heavy): 1.74 +/- 0.29 A (1.16..2.41 A) Structure 6 (bb ): 1.25 +/- 0.24 A (0.87..1.77 A) (heavy): 2.41 +/- 0.25 A (2.09..3.08 A) Structure 7 (bb ): 1.16 +/- 0.30 A (0.60..1.68 A) (heavy): 2.08 +/- 0.31 A (1.41..2.60 A) Structure 8 (bb ): 1.12 +/- 0.32 A (0.60..1.54 A) (heavy): 1.93 +/- 0.38 A (1.34..2.84 A) Structure 9 (bb ): 1.09 +/- 0.34 A (0.58..1.79 A) (heavy): 1.97 +/- 0.28 A (1.58..2.52 A) Structure 10 (bb ): 1.40 +/- 0.22 A (0.85..1.79 A) (heavy): 2.06 +/- 0.24 A (1.57..2.44 A) Structure 11 (bb ): 0.99 +/- 0.28 A (0.49..1.56 A) (heavy): 1.77 +/- 0.26 A (1.16..2.29 A) Structure 12 (bb ): 0.96 +/- 0.26 A (0.48..1.32 A) (heavy): 1.80 +/- 0.28 A (1.26..2.34 A) Structure 13 (bb ): 1.14 +/- 0.34 A (0.55..2.05 A) (heavy): 2.06 +/- 0.31 A (1.52..2.71 A) Structure 14 (bb ): 1.13 +/- 0.30 A (0.61..1.94 A) (heavy): 1.98 +/- 0.26 A (1.52..2.58 A) Structure 15 (bb ): 1.58 +/- 0.31 A (0.98..2.10 A) (heavy): 2.30 +/- 0.26 A (1.91..2.81 A) Structure 16 (bb ): 1.02 +/- 0.21 A (0.62..1.32 A) (heavy): 1.89 +/- 0.29 A (1.53..2.52 A) Structure 17 (bb ): 1.31 +/- 0.30 A (0.82..2.10 A) (heavy): 2.23 +/- 0.26 A (1.81..2.81 A) Structure 18 (bb ): 1.28 +/- 0.36 A (0.58..1.84 A) (heavy): 2.11 +/- 0.26 A (1.59..2.70 A) Structure 19 (bb ): 1.16 +/- 0.24 A (0.85..1.67 A) (heavy): 2.09 +/- 0.26 A (1.57..2.66 A) Structure 20 (bb ): 1.09 +/- 0.23 A (0.62..1.54 A) (heavy): 1.98 +/- 0.27 A (1.54..2.53 A) Mean structure (bb ): 0.80 +/- 0.22 A (0.45..1.34 A) (heavy): 1.39 +/- 0.24 A (0.99..1.89 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.28 2.57 0.00 0.00 37 PRO : 1.73 1.78 0.27 0.45 38 ASN : 2.48 3.13 0.24 0.81 39 ALA : 2.38 2.62 0.29 0.50 40 GLU- : 1.30 2.35 0.40 1.97 41 PHE : 0.88 1.93 0.25 1.78 42 ASP- : 0.89 1.38 0.11 0.71 43 PRO : 1.21 1.43 0.13 0.34 44 ASP- : 1.14 1.53 0.13 0.62 45 LEU : 0.76 1.24 0.14 0.84 46 PRO : 0.83 0.83 0.10 0.17 47 GLY : 1.23 1.31 0.13 0.31 48 GLY : 1.10 1.10 0.12 0.14 49 GLY : 0.73 0.72 0.05 0.08 50 LEU : 0.68 0.99 0.06 0.46 51 HIS : 0.75 2.46 0.07 1.78 52 ARG+ : 0.57 1.61 0.09 1.47 53 CYS : 0.53 0.87 0.05 0.64 54 LEU : 0.65 1.06 0.03 0.99 55 ALA : 0.68 0.72 0.03 0.05 56 CYS : 0.65 0.77 0.05 0.21 57 ALA : 0.64 0.69 0.07 0.13 58 ARG+ : 0.57 1.79 0.08 1.56 59 TYR : 0.53 2.05 0.07 1.88 60 PHE : 0.60 1.02 0.11 0.88 61 ILE : 0.86 1.25 0.09 0.79 62 ASP- : 0.89 1.25 0.17 0.73 63 SER : 0.89 1.10 0.04 0.40 64 THR : 0.76 0.84 0.02 0.11 65 ASN : 0.63 0.77 0.03 0.19 66 LEU : 0.53 0.83 0.03 0.86 67 LYS+ : 0.62 1.14 0.03 0.74 68 THR : 0.69 0.86 0.03 0.12 69 HIS : 0.57 0.77 0.03 0.46 70 PHE : 0.48 0.90 0.04 0.76 71 ARG+ : 0.58 1.44 0.03 1.05 72 SER : 0.47 0.50 0.08 0.15 73 LYS+ : 0.53 1.15 0.03 0.70 74 ASP- : 0.54 0.90 0.02 0.59 75 HIS : 0.43 0.62 0.04 0.37 76 LYS+ : 0.40 1.02 0.04 0.95 77 LYS+ : 0.44 1.27 0.03 1.03 78 ARG+ : 0.55 1.30 0.02 1.30 79 LEU : 0.62 0.82 0.03 0.33 80 LYS+ : 0.63 1.15 0.03 0.91 81 GLN : 0.76 1.59 0.03 1.34 82 LEU : 0.92 1.38 0.06 0.80 83 SER : 1.12 1.26 0.10 0.39 84 VAL : 1.19 1.65 0.32 0.94 85 GLU- : 1.93 3.42 0.59 2.19 86 PRO : 2.61 2.97 0.50 1.01 87 TYR : 3.03 4.70 0.47 2.53 88 SER : 2.90 3.29 0.75 1.46 89 GLN : 2.65 3.43 0.36 1.40 90 GLU- : 3.43 4.15 0.30 1.31 91 GLU- : 3.82 4.41 0.27 1.18 92 ALA : 4.00 4.13 0.33 0.65 93 GLU- : 4.86 5.23 0.47 1.42 94 ARG+ : 5.75 6.68 0.49 2.28 95 ALA : 6.08 6.19 0.41 0.53 96 ALA : 6.32 6.62 0.46 0.74 97 GLY : 5.72 5.70 0.74 0.96 98 MET : 5.59 6.42 0.68 2.11 99 GLY : 5.32 5.33 0.81 1.15 100 SER : 5.08 5.43 0.63 1.24 101 TYR : 4.76 6.05 0.47 3.16 102 VAL : 5.20 5.56 0.00 0.00