Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.88 7 8.0 0.43 0 3.2 0.14 0 34.0 4.98 2 2.06 10 8.4 0.45 0 3.0 0.19 2 41.3 5.79 3 2.08 13 8.8 0.42 0 2.9 0.12 1 24.2 5.32 4 2.08 8 8.6 0.44 0 3.1 0.14 1 40.4 5.31 5 2.16 12 8.9 0.42 0 3.2 0.14 2 35.7 5.18 6 2.17 10 9.2 0.45 0 2.8 0.12 2 36.4 5.38 7 2.20 11 9.7 0.40 0 3.0 0.14 1 33.4 5.20 8 2.29 16 10.2 0.47 0 3.3 0.17 0 36.2 4.68 9 2.34 11 9.6 0.44 0 3.7 0.15 2 40.7 5.61 10 2.38 11 9.1 0.46 0 3.5 0.19 1 40.3 5.53 11 2.40 16 9.9 0.42 0 3.8 0.15 0 29.0 4.59 12 2.40 10 9.2 0.40 1 3.5 0.23 3 47.6 7.46 13 2.41 10 8.8 0.45 0 3.1 0.16 3 48.3 7.43 14 2.41 13 9.1 0.44 0 3.5 0.19 0 32.0 4.44 15 2.43 14 10.3 0.45 0 3.3 0.16 0 35.8 4.94 16 2.44 15 8.9 0.46 0 3.3 0.16 0 30.6 5.00 17 2.45 14 10.1 0.38 0 4.0 0.17 0 26.4 4.32 18 2.45 11 9.6 0.46 0 3.0 0.14 0 31.4 4.37 19 2.48 12 9.3 0.47 1 4.0 0.22 1 40.6 5.15 20 2.53 15 9.7 0.44 0 3.4 0.17 0 25.9 3.90 Ave 2.30 12 9.3 0.44 0 3.3 0.16 1 35.5 5.23 +/- 0.17 2 0.6 0.02 0 0.3 0.03 1 6.5 0.87 Min 1.88 7 8.0 0.38 0 2.8 0.12 0 24.2 3.90 Max 2.53 16 10.3 0.47 1 4.0 0.23 3 48.3 7.46 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 HA ILE 61 - HB ILE 61 2.74 15 0.20 0.28 + +*+ + + ++ +++++++ Upper HA LYS+ 73 - HB3 LYS+ 73 2.59 6 0.21 0.36 + + ++* + Upper HB3 LEU 54 - HN ALA 55 3.58 2 0.16 0.42 + * Upper HB2 LEU 66 - HN LYS+ 67 3.89 18 0.21 0.24 +++ *++++++ ++++++++ Upper HB3 LEU 79 - HN LYS+ 80 3.61 2 0.10 0.25 + * Upper HN LEU 79 - HB3 LEU 79 3.33 5 0.17 0.21 + ++* + Upper HB2 LEU 50 - HN HIS 51 3.98 1 0.07 0.45 * Upper HB2 LEU 54 - HN ALA 55 3.58 1 0.03 0.44 * Upper HN ASP- 36 - HB3 ASP- 36 2.96 1 0.04 0.46 * Upper HB2 TYR 87 - HN SER 88 3.61 1 0.01 0.20 * Upper HB VAL 84 - HN GLU- 85 3.42 1 0.07 0.23 * Upper HB2 HIS 75 - HN LYS+ 76 3.61 20 0.43 0.47 +++++++*++++++++++++ Upper HA2 GLY 48 - HN LEU 50 3.89 1 0.03 0.21 * Upper HB2 ARG+ 52 - HN CYS 53 3.67 2 0.06 0.38 * + Upper HB3 ARG+ 52 - HN CYS 53 3.67 4 0.08 0.34 + + + * Upper HA LEU 66 - HB2 HIS 69 3.42 3 0.16 0.27 + + * Upper HA THR 68 - HB THR 68 2.77 9 0.21 0.29 *+++ + + + ++ Upper HN TYR 59 - HB3 TYR 59 3.17 10 0.17 0.40 + *++ + ++ ++ + Upper HA LYS+ 73 - HB2 LYS+ 73 2.59 3 0.07 0.31 + * + Upper HA ARG+ 52 - HD3 ARG+ 52 4.63 2 0.06 0.26 * + Upper HB3 LEU 54 - HG LEU 54 2.74 13 0.18 0.21 +++ ++*+ ++ +++ + Upper HB3 HIS 51 - HD2 HIS 51 3.30 1 0.11 0.20 * Upper HN LEU 66 - HG LEU 66 4.07 19 0.35 0.39 +++*+++++++ ++++++++ Upper HG LEU 66 - HN LYS+ 67 4.23 1 0.07 0.39 * Upper HN LEU 79 - HG LEU 79 3.70 1 0.03 0.21 * Upper HB2 HIS 51 - HG LEU 66 4.26 1 0.09 0.20 * Upper HB2 CYS 53 - HN HIS 69 5.50 19 0.31 0.45 +++++++++++ *+++++++ Upper HB3 CYS 53 - HN HIS 69 5.50 1 0.02 0.38 * Upper HN ASP- 36 - HB2 ASP- 36 2.96 1 0.03 0.46 * Upper HA PRO 86 - HN TYR 87 2.74 1 0.03 0.39 * Upper HA PRO 37 - HN ASN 38 2.40 1 0.06 0.20 * Upper HN ASN 38 - HB2 ASN 38 3.17 2 0.03 0.35 * + Upper HA ALA 96 - HN GLY 97 3.39 1 0.03 0.24 * Upper HA LEU 50 - HN HIS 51 3.33 10 0.15 0.30 ++*++ +++++ Upper HN ILE 61 - HB ILE 61 3.11 3 0.05 0.36 + + * Upper HB3 SER 72 - HN HIS 75 4.23 2 0.05 0.30 + * Upper HN VAL 84 - HB VAL 84 3.27 1 0.03 0.38 * Upper HN VAL 84 - HN GLU- 85 3.98 6 0.15 0.31 *+ ++ + + Upper HN LEU 50 - HN HIS 51 3.42 1 0.02 0.28 * Upper HA VAL 84 - HN GLU- 85 2.90 2 0.13 0.44 + * Upper HA TYR 87 - HN SER 88 3.05 1 0.02 0.33 * Upper HN GLN 81 - HG3 GLN 81 3.98 1 0.02 0.32 * Upper HN GLN 81 - HG2 GLN 81 3.98 1 0.02 0.36 * Upper HG LEU 54 - HN ALA 55 4.66 14 0.22 0.38 ++* ++++++ +++++ Upper HE1 HIS 69 - HZ PHE 70 4.01 6 0.18 0.32 + + ++ + * Upper HZ PHE 60 - HE1 HIS 69 4.23 2 0.14 0.23 * + Upper HE1 HIS 69 - HB3 HIS 75 3.42 7 0.21 0.34 + + + + + + * Upper HB3 CYS 53 - HZ PHE 70 3.33 6 0.15 0.23 + + ++ + * Upper HA ASP- 36 - QG PRO 37 5.02 1 0.02 0.30 * Upper QB LEU 66 - HZ PHE 70 4.98 6 0.17 0.30 *+ ++ + + VdW C CYS 53 - SG CYS 53 3.00 1 0.11 0.23 * VdW C GLN 81 - HG3 GLN 81 2.40 1 0.02 0.22 * Angle PHI LEU 54 289.00 309.00 1 2.69 7.43 * Angle PHI ALA 55 283.00 303.00 1 1.38 5.20 * Angle PSI LYS+ 73 314.00 334.00 7 4.08 7.46 + +++ + *+ Angle PHI ASP- 74 285.00 305.00 1 2.61 5.12 * Angle PHI LYS+ 76 285.00 305.00 9 4.93 5.79 *+ +++ ++ + + 50 violated distance constraints. 2 violated van der Waals constraints. 5 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.38 +/- 0.40 A (0.72..2.20 A) Average heavy atom RMSD to mean : 1.87 +/- 0.35 A (1.39..2.54 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 1.19 2.42 0.99 2.40 2.79 2.91 1.51 2.13 1.64 1.56 2.56 2.20 1.05 2.40 1.08 1.25 1.31 2.14 2.00 1.27 2 1.91 1.70 0.87 1.99 2.47 2.73 1.51 1.67 1.43 1.07 1.87 1.64 1.50 2.11 0.81 0.78 0.68 1.71 1.71 0.72 3 3.04 2.57 1.96 2.28 2.18 3.00 2.52 1.38 2.30 1.90 1.97 2.23 2.58 2.53 1.83 1.83 1.68 1.78 1.64 1.50 4 1.65 1.91 2.63 2.42 2.93 3.00 1.52 2.03 1.56 1.19 2.40 2.22 1.24 2.43 0.54 0.85 1.04 2.11 1.41 1.11 5 2.94 2.71 2.70 2.96 1.73 1.71 2.34 2.12 2.50 2.13 1.52 0.97 2.64 2.04 2.47 2.45 1.93 1.35 3.11 1.56 6 3.41 3.24 2.75 3.52 2.75 2.64 2.95 1.79 3.01 2.72 2.04 1.80 3.06 2.75 2.88 2.81 2.39 1.60 3.22 2.05 7 3.28 3.31 3.58 3.47 2.30 3.27 2.31 3.20 2.57 2.84 2.17 1.87 3.37 1.53 2.91 2.92 2.67 2.00 3.61 2.20 8 2.18 2.38 3.17 2.14 2.92 3.46 2.87 2.68 0.87 1.52 2.16 1.96 2.12 1.49 1.47 1.36 1.50 1.98 2.51 1.30 9 2.72 2.63 2.13 2.86 2.72 2.90 3.76 3.47 2.53 1.82 2.15 2.06 2.08 2.81 1.96 1.99 1.72 1.70 2.07 1.53 10 2.12 2.19 3.00 2.11 2.86 3.40 2.91 1.56 3.23 1.47 2.24 2.11 2.20 1.52 1.41 1.15 1.36 2.17 2.33 1.31 11 2.23 2.23 2.53 2.18 2.76 3.62 3.56 2.51 2.31 2.38 1.95 1.82 1.58 2.16 1.26 1.06 1.22 1.89 1.93 1.03 12 2.89 2.57 2.57 2.96 2.06 2.67 2.55 2.70 2.72 2.64 2.67 1.22 2.96 1.76 2.31 2.20 1.80 1.15 2.97 1.51 13 2.59 2.33 2.85 2.76 1.97 2.38 2.64 2.36 2.79 2.35 2.48 1.82 2.55 1.69 2.20 2.10 1.60 1.13 3.04 1.30 14 1.97 2.35 3.37 2.29 3.33 4.06 4.05 3.05 2.80 3.13 2.49 3.65 3.34 3.00 1.42 1.56 1.80 2.55 1.92 1.68 15 2.86 2.97 3.25 3.19 2.63 3.45 2.15 2.26 3.53 2.35 2.99 2.14 2.32 3.79 2.23 2.17 1.92 1.71 3.12 1.64 16 1.80 1.96 2.68 1.35 3.08 3.58 3.43 2.18 2.94 2.25 2.38 3.09 2.95 2.37 3.15 0.68 0.98 2.00 1.38 1.03 17 1.93 1.42 2.58 1.78 2.83 3.27 3.18 2.14 2.76 1.89 2.23 2.71 2.52 2.38 2.98 1.80 0.95 2.06 1.56 1.01 18 2.10 1.68 2.52 1.97 2.60 3.01 3.12 2.18 2.68 2.07 2.37 2.46 2.17 2.70 2.81 2.25 1.72 1.58 1.90 0.74 19 2.88 2.78 2.50 2.86 2.44 2.39 2.82 2.52 2.58 2.65 2.72 1.96 1.90 3.72 2.39 2.96 2.84 2.36 2.70 1.19 20 2.66 2.16 2.48 2.33 3.63 4.02 4.11 3.34 2.65 3.21 2.71 3.54 3.68 2.31 3.87 2.45 2.24 2.55 3.61 1.87 mean 1.58 1.42 1.97 1.59 1.93 2.54 2.50 1.75 2.07 1.66 1.72 1.81 1.65 2.32 2.16 1.72 1.42 1.39 1.84 2.35 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.87 +/- 0.63 A (0.99..2.91 A) (heavy): 2.48 +/- 0.53 A (1.65..3.41 A) Structure 2 (bb ): 1.55 +/- 0.56 A (0.68..2.73 A) (heavy): 2.38 +/- 0.50 A (1.42..3.31 A) Structure 3 (bb ): 2.09 +/- 0.41 A (1.38..3.00 A) (heavy): 2.79 +/- 0.36 A (2.13..3.58 A) Structure 4 (bb ): 1.72 +/- 0.73 A (0.54..3.00 A) (heavy): 2.47 +/- 0.62 A (1.35..3.52 A) Structure 5 (bb ): 2.11 +/- 0.50 A (0.97..3.11 A) (heavy): 2.75 +/- 0.39 A (1.97..3.63 A) Structure 6 (bb ): 2.51 +/- 0.51 A (1.60..3.22 A) (heavy): 3.22 +/- 0.48 A (2.38..4.06 A) Structure 7 (bb ): 2.63 +/- 0.57 A (1.53..3.61 A) (heavy): 3.18 +/- 0.54 A (2.15..4.11 A) Structure 8 (bb ): 1.91 +/- 0.55 A (0.87..2.95 A) (heavy): 2.60 +/- 0.53 A (1.56..3.47 A) Structure 9 (bb ): 2.10 +/- 0.44 A (1.38..3.20 A) (heavy): 2.85 +/- 0.40 A (2.13..3.76 A) Structure 10 (bb ): 1.91 +/- 0.58 A (0.87..3.01 A) (heavy): 2.54 +/- 0.51 A (1.56..3.40 A) Structure 11 (bb ): 1.74 +/- 0.50 A (1.06..2.84 A) (heavy): 2.60 +/- 0.41 A (2.18..3.62 A) Structure 12 (bb ): 2.07 +/- 0.48 A (1.15..2.97 A) (heavy): 2.65 +/- 0.47 A (1.82..3.65 A) Structure 13 (bb ): 1.92 +/- 0.49 A (0.97..3.04 A) (heavy): 2.54 +/- 0.47 A (1.82..3.68 A) Structure 14 (bb ): 2.17 +/- 0.68 A (1.05..3.37 A) (heavy): 3.01 +/- 0.66 A (1.97..4.06 A) Structure 15 (bb ): 2.18 +/- 0.50 A (1.49..3.12 A) (heavy): 2.90 +/- 0.54 A (2.14..3.87 A) Structure 16 (bb ): 1.67 +/- 0.71 A (0.54..2.91 A) (heavy): 2.56 +/- 0.60 A (1.35..3.58 A) Structure 17 (bb ): 1.67 +/- 0.68 A (0.68..2.92 A) (heavy): 2.38 +/- 0.53 A (1.42..3.27 A) Structure 18 (bb ): 1.58 +/- 0.50 A (0.68..2.67 A) (heavy): 2.38 +/- 0.40 A (1.68..3.12 A) Structure 19 (bb ): 1.86 +/- 0.41 A (1.13..2.70 A) (heavy): 2.68 +/- 0.45 A (1.90..3.72 A) Structure 20 (bb ): 2.32 +/- 0.69 A (1.38..3.61 A) (heavy): 3.03 +/- 0.67 A (2.16..4.11 A) Mean structure (bb ): 1.38 +/- 0.40 A (0.72..2.20 A) (heavy): 1.87 +/- 0.35 A (1.39..2.54 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 10.26 9.83 0.00 0.00 37 PRO : 9.27 9.57 0.90 1.63 38 ASN : 7.98 8.28 1.22 2.52 39 ALA : 6.29 6.10 0.72 0.93 40 GLU- : 4.72 5.17 0.58 1.66 41 PHE : 2.88 3.66 0.57 2.41 42 ASP- : 2.10 2.53 0.28 1.00 43 PRO : 2.13 2.49 0.30 0.42 44 ASP- : 2.05 2.98 0.31 1.11 45 LEU : 1.21 1.87 0.21 1.28 46 PRO : 1.38 1.42 0.14 0.20 47 GLY : 2.09 2.14 0.20 0.28 48 GLY : 1.54 1.60 0.22 0.36 49 GLY : 1.19 1.40 0.27 0.55 50 LEU : 1.13 1.89 0.19 1.21 51 HIS : 0.69 0.77 0.14 0.29 52 ARG+ : 0.59 1.86 0.07 1.62 53 CYS : 0.54 0.55 0.03 0.09 54 LEU : 0.64 0.90 0.02 0.47 55 ALA : 0.62 0.62 0.03 0.07 56 CYS : 0.73 0.77 0.04 0.12 57 ALA : 0.81 0.86 0.05 0.10 58 ARG+ : 0.74 1.64 0.06 1.38 59 TYR : 0.75 2.48 0.05 2.18 60 PHE : 0.84 1.00 0.09 0.69 61 ILE : 1.02 1.36 0.12 0.81 62 ASP- : 0.76 1.45 0.16 1.18 63 SER : 0.72 0.75 0.05 0.09 64 THR : 0.71 0.81 0.02 0.08 65 ASN : 0.61 0.72 0.03 0.16 66 LEU : 0.50 0.55 0.03 0.22 67 LYS+ : 0.52 1.19 0.02 1.01 68 THR : 0.48 0.57 0.02 0.13 69 HIS : 0.37 0.39 0.02 0.12 70 PHE : 0.35 0.84 0.02 0.72 71 ARG+ : 0.46 1.97 0.02 1.80 72 SER : 0.50 0.74 0.04 0.42 73 LYS+ : 0.64 1.48 0.02 1.17 74 ASP- : 0.63 1.00 0.02 0.56 75 HIS : 0.45 0.49 0.01 0.18 76 LYS+ : 0.55 0.88 0.03 0.54 77 LYS+ : 0.69 1.25 0.04 0.82 78 ARG+ : 0.68 1.71 0.04 1.57 79 LEU : 0.82 1.09 0.04 0.60 80 LYS+ : 1.16 1.90 0.07 1.38 81 GLN : 1.24 1.83 0.07 1.32 82 LEU : 1.48 1.76 0.14 0.79 83 SER : 1.89 2.36 0.46 1.14 84 VAL : 2.17 2.71 0.49 1.44 85 GLU- : 3.08 4.91 0.87 3.25 86 PRO : 3.17 3.57 0.56 1.13 87 TYR : 3.26 4.89 0.55 2.83 88 SER : 3.54 4.09 0.67 1.49 89 GLN : 3.13 4.10 0.53 2.16 90 GLU- : 4.02 4.93 0.45 1.54 91 GLU- : 4.67 5.59 0.60 1.61 92 ALA : 4.55 4.58 0.46 0.68 93 GLU- : 4.81 5.10 0.52 1.49 94 ARG+ : 5.99 7.60 0.42 2.42 95 ALA : 6.42 6.59 0.61 0.78 96 ALA : 6.17 6.37 1.00 1.53 97 GLY : 6.93 7.13 1.06 1.28 98 MET : 8.45 9.51 0.90 2.39 99 GLY : 9.66 9.81 1.05 1.32 100 SER : 10.88 11.17 0.89 1.73 101 TYR : 12.37 13.42 1.01 3.59 102 VAL : 14.41 14.73 0.00 0.00