Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.58 57 32.8 0.63 0 6.0 0.18 0 56.7 3.61 2 9.53 64 32.7 0.72 4 8.6 0.27 0 52.6 3.95 3 9.59 64 33.5 0.63 0 8.2 0.19 0 54.6 4.16 4 9.60 61 33.6 0.55 2 8.0 0.28 3 81.1 7.68 5 9.70 63 34.1 0.64 0 7.3 0.19 1 60.7 5.26 6 9.70 66 34.0 0.64 2 7.8 0.22 1 59.2 5.32 7 9.81 67 33.8 0.63 1 7.1 0.22 2 63.5 7.33 8 9.81 65 35.3 0.64 0 6.6 0.19 0 63.3 4.87 9 9.90 60 34.4 0.63 0 7.7 0.20 3 81.1 6.56 10 9.94 60 33.7 0.63 1 7.6 0.48 3 80.3 10.66 11 9.94 62 34.9 0.75 0 7.6 0.20 0 62.8 4.76 12 9.97 67 34.1 0.72 2 7.0 0.25 0 62.1 3.96 13 10.26 69 35.7 0.61 0 8.4 0.19 1 68.7 7.95 14 10.28 65 34.8 0.83 0 6.2 0.17 0 62.3 4.64 15 10.40 70 37.0 0.59 2 8.0 0.24 1 64.6 5.14 16 10.48 68 35.8 0.63 2 7.2 0.29 1 53.9 6.29 17 10.50 61 33.4 0.67 5 8.4 0.60 2 66.2 8.34 18 10.55 64 34.6 0.66 2 8.4 0.20 4 79.3 8.33 19 10.60 67 34.7 0.77 0 6.1 0.17 1 63.9 5.30 20 10.69 72 37.1 0.63 1 9.2 0.20 0 57.6 4.50 Ave 9.99 65 34.5 0.66 1 7.6 0.25 1 64.7 5.93 +/- 0.49 4 1.2 0.06 1 0.9 0.11 1 8.8 1.84 Min 8.58 57 32.7 0.55 0 6.0 0.17 0 52.6 3.61 Max 10.69 72 37.1 0.83 5 9.2 0.60 4 81.1 10.66 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HB VAL 84 2.77 2 0.06 0.25 * + Upper HN VAL 4 - HB VAL 4 3.05 20 0.34 0.51 +++++++++*++++++++++ Upper HA TYR 5 - HN ASP- 75 4.32 2 0.08 0.20 + * Upper HN LEU 7 - HB3 LEU 7 3.33 15 0.24 0.37 +++ *+ + ++++ ++++ + Upper HB2 LEU 7 - HN GLU- 8 3.92 2 0.07 0.27 * + Upper HB THR 11 - HN ASN 12 2.71 10 0.20 0.28 + ++ +* + ++ + + Upper HN ASN 12 - HB2 ASN 12 3.27 17 0.25 0.32 +++++ ++++++ ++++ *+ Upper HN ALA 13 - HA ALA 13 2.62 20 0.26 0.32 +++++++++++++++++*++ Upper HB3 GLU- 19 - HN LYS+ 20 3.98 2 0.06 0.22 + * Upper HB2 GLU- 19 - HN LYS+ 20 3.98 4 0.12 0.25 + + *+ Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 8 0.18 0.28 + ++++ ++* Upper HN MET 26 - HB3 MET 26 2.71 12 0.23 0.36 +++ ++++ *++ ++ Upper HB2 MET 26 - HN SER 27 3.64 4 0.09 0.32 * + + + Upper HA MET 26 - HN SER 27 2.74 2 0.09 0.25 * + Upper HN LEU 28 - HB3 LEU 28 2.93 5 0.16 0.24 + + + +* Upper HB2 LYS+ 34 - HN LEU 35 3.30 2 0.18 0.27 + * Upper HA LYS+ 32 - HB3 LEU 35 3.58 1 0.08 0.24 * Upper HB2 LEU 35 - HN GLU- 36 4.07 2 0.03 0.30 + * Upper HN GLU- 36 - HB3 GLU- 36 3.14 8 0.19 0.32 + +++ * ++ + Upper HA VAL 39 - HN THR 41 4.04 1 0.07 0.21 * Upper HB THR 42 - HN VAL 43 2.93 2 0.03 0.23 + * Upper HB2 SER 45 - HN MET 46 3.83 20 0.29 0.41 ++++++++++*+++++++++ Upper HA PHE 51 - HN GLY 59 4.10 3 0.09 0.29 + * + Upper HN ASP- 55 - HA ASP- 55 2.49 10 0.25 0.43 + + +* +++ + + + Upper HN GLN 56 - HA GLN 56 2.71 7 0.11 0.21 * ++ ++++ Upper HN GLN 56 - HB2 GLN 56 3.48 9 0.27 0.64 + + +* ++ +++ Upper HN GLN 56 - HB3 GLN 56 3.48 18 0.31 0.64 +++++++*++++ + +++++ Upper HB2 LEU 57 - HN LYS+ 58 4.01 11 0.22 0.35 + ++ +++*++++ Upper HA SER 27 - HA2 GLY 64 4.48 14 0.24 0.37 * +++++++++ ++++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 4 0.10 0.29 + + * + Upper HN VAL 73 - HB VAL 73 2.90 1 0.03 0.63 * Upper HA ARG+ 74 - HN ASP- 75 2.65 1 0.16 0.23 * Upper HN ASP- 75 - HB2 ASP- 75 3.24 5 0.09 0.24 + + + * + Upper HB ILE 9 - HN THR 10 3.67 8 0.18 0.30 ++ + + + ++ * Upper HN ARG+ 47 - HA ALA 81 3.89 19 0.30 0.39 ++++++++++ *++++++++ Upper HN ASP- 83 - HB2 ASP- 83 3.05 3 0.10 0.33 + + * Upper HN VAL 84 - HB VAL 84 3.33 2 0.03 0.22 * + Upper HA ASP- 52 - HN GLY 53 3.08 7 0.20 0.57 + + ++ * ++ Upper HB3 ASP- 52 - HN GLY 53 3.05 1 0.02 0.22 * Upper HA LYS+ 33 - HN GLU- 36 3.08 1 0.13 0.23 * Upper HB2 ASP- 70 - HN LEU 71 3.39 20 0.33 0.37 ++++++*+++++++++++++ Upper HA LYS+ 33 - HB3 GLU- 36 3.36 1 0.10 0.21 * Upper HA LYS+ 32 - HB2 LEU 35 3.58 2 0.04 0.47 * + Upper HB2 GLU- 8 - HN ILE 9 3.98 7 0.18 0.32 * ++ + + + + Upper HB3 PRO 23 - HN ALA 24 3.64 7 0.19 0.29 + * + +++ + Upper HB2 LEU 68 - HB VAL 73 4.91 1 0.01 0.25 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 7 0.12 0.22 + + + ++ * + Upper HB2 GLU- 36 - HA THR 42 5.50 1 0.03 0.20 * Upper HN GLU- 36 - HG3 GLU- 36 4.32 2 0.04 0.35 * + Upper HG LEU 50 - HN ARG+ 78 4.57 1 0.02 0.32 * Upper HG LEU 50 - HA TYR 77 5.50 1 0.05 0.32 * Upper HA LYS+ 66 - HG3 LYS+ 66 3.76 1 0.04 0.21 * Upper HG LEU 50 - HA VAL 73 4.23 1 0.09 0.35 * Upper HB3 ARG+ 74 - QE TYR 77 6.69 1 0.02 0.31 * Upper HA LYS+ 33 - HG2 GLU- 36 4.14 2 0.12 0.47 + * Upper HA LYS+ 33 - HG3 GLU- 36 4.14 3 0.07 0.62 + + * Upper HA LEU 61 - HG LEU 61 3.83 1 0.02 0.22 * Upper HB3 TYR 5 - QD1 LEU 7 5.94 1 0.03 0.26 * Upper QD1 ILE 9 - HN ILE 79 5.47 1 0.02 0.25 * Upper HA GLU- 36 - QG2 THR 41 5.23 4 0.16 0.36 +++* Upper HG LEU 50 - QD1 ILE 79 3.95 1 0.02 0.32 * Upper HB3 HIS 80 - HN ALA 81 4.07 1 0.13 0.22 * Upper HN HIS 80 - HN ALA 81 4.04 20 0.43 0.49 ++*+++++++++++++++++ Upper HA GLN 56 - HN LEU 57 2.49 9 0.13 0.43 + + ++ *+ +++ Upper HN ILE 48 - HN LEU 61 4.23 3 0.14 0.22 + * + Upper HN LEU 7 - HB2 LEU 7 3.33 5 0.09 0.31 * + + + + Upper HB2 ASP- 6 - HN LEU 7 3.79 6 0.19 0.57 + + + + *+ Upper HB3 ASP- 6 - HN LEU 7 3.79 6 0.24 0.65 + + + + *+ Upper HN ILE 9 - HN LYS+ 20 4.20 10 0.20 0.33 + * ++++ ++ + + Upper HN ASP- 6 - HB3 ASP- 6 3.02 14 0.29 0.53 ++++ +++*++ + + + + Upper HN ASP- 6 - HB2 ASP- 6 3.02 1 0.09 0.21 * Upper HN ASP- 6 - HN TYR 77 4.57 8 0.19 0.36 + ++ * + ++ + Upper HB VAL 4 - HN TYR 5 3.17 18 0.28 0.38 +++ *++++ ++++++++++ Upper HN TYR 5 - HA PRO 23 3.36 4 0.14 0.27 + + * + Upper HB THR 62 - HN ASP- 63 3.61 20 0.40 0.49 +++++++++++*++++++++ Upper HB3 ASP- 83 - HN VAL 84 3.98 1 0.03 0.24 * Upper HB2 ASP- 83 - HN VAL 84 3.98 3 0.04 0.32 + * + Upper HN MET 26 - HN LEU 68 3.92 7 0.14 0.38 ++ + +++* Upper HN ALA 24 - HN MET 26 3.86 15 0.24 0.32 ++ + ++ +++*++++++ Upper HA THR 11 - HN ALA 13 3.70 20 0.35 0.40 +*++++++++++++++++++ Upper HB2 ASN 12 - HN ALA 13 3.89 12 0.21 0.39 +++ +++ +*++ + + Upper HB3 ASN 12 - HN ALA 13 3.89 2 0.11 0.22 * + Upper HA THR 10 - HN MET 18 3.95 3 0.13 0.23 * + + Upper HA SER 45 - HN MET 46 2.99 19 0.25 0.28 *+++++++++ +++++++++ Upper HN LYS+ 21 - HN TYR 22 4.26 17 0.24 0.32 ++ ++ ++ +++++++++*+ Upper HA ASP- 6 - HN LYS+ 21 4.23 6 0.18 0.30 + + *+ + + Upper HN THR 10 - HN ILE 79 3.98 1 0.14 0.21 * Upper HB2 ASP- 63 - HN LYS+ 66 3.98 1 0.09 0.20 * Upper HN ASP- 52 - HB3 ASP- 52 3.21 4 0.07 0.29 +* + + Upper HN ASP- 52 - HB2 ASP- 52 3.21 1 0.03 0.36 * Upper HB2 LEU 28 - HN ASN 29 3.33 16 0.24 0.36 +++++++ * + +++++++ Upper HN VAL 82 - HB VAL 82 2.99 1 0.08 0.25 * Upper HN ASP- 55 - HB3 ASP- 55 3.42 3 0.09 0.52 + *+ Upper HA1 GLY 53 - HN ASP- 55 4.07 3 0.11 0.46 + + * Upper HA ALA 24 - HN LYS+ 69 3.48 1 0.08 0.21 * Upper HB3 LEU 68 - HN LYS+ 69 3.48 19 0.29 0.40 ++++++++++ ++*++++++ Upper HA LEU 68 - HN LYS+ 69 3.33 1 0.18 0.20 * Upper HA ASP- 30 - HN LYS+ 33 3.21 1 0.12 0.21 * Upper HB2 ASP- 55 - HN GLN 56 3.70 6 0.21 0.72 * + ++ ++ Upper HA PHE 51 - HN GLN 56 4.04 20 0.31 0.50 +++++++*++++++++++++ Upper HB2 ARG+ 74 - HN ASP- 75 2.99 12 0.25 0.61 ++ +++ ++ + +* + + Upper HN ASN 12 - HB3 ASN 12 3.27 1 0.01 0.28 * Upper HN LEU 37 - HN VAL 39 3.55 12 0.21 0.27 + ++ +++++ ++ *+ Upper HN THR 85 - HA THR 85 2.68 20 0.23 0.24 +++*++++++++++++++++ Upper HB VAL 84 - HN THR 85 4.01 1 0.02 0.21 * Upper HB2 GLU- 36 - HN LEU 37 3.36 2 0.08 0.83 * + Upper HB3 GLU- 36 - HN LEU 37 3.36 4 0.09 0.30 + + * + Upper HA LYS+ 66 - HN SER 67 2.65 1 0.13 0.22 * Upper HA LEU 61 - HN THR 62 2.77 18 0.29 0.42 ++ +*++++++++++++++ Upper HA2 GLY 40 - HN THR 41 3.33 2 0.12 0.21 * + Upper HA THR 41 - HN THR 42 2.65 8 0.18 0.75 + + *+++ + + Upper HB THR 41 - HN THR 42 2.99 3 0.10 0.51 + + * Upper HB THR 10 - HN THR 11 2.65 13 0.24 0.38 + * ++ ++ ++ +++ ++ Upper HN THR 11 - HA HIS 80 4.42 1 0.08 0.22 * Upper HB2 ASP- 52 - HN GLY 53 3.05 9 0.14 0.46 +++ + ++ * ++ Upper HN GLY 53 - HN ASP- 54 3.14 2 0.08 0.50 + * Upper HB3 LEU 71 - HN GLY 72 3.73 2 0.12 0.23 + * Upper HB2 LYS+ 58 - HN GLY 59 3.24 2 0.12 0.26 *+ Upper HA LEU 57 - HN GLY 59 3.58 6 0.18 0.28 + + * +++ Upper HN ILE 9 - HB ILE 9 3.14 2 0.06 0.22 * + Upper HN LEU 28 - HN LYS+ 66 4.07 9 0.19 0.27 * + ++ + + + + + Upper HN SER 27 - HN LEU 28 3.98 20 0.31 0.39 +++++++++++++++++++* Upper HN ASP- 83 - HB3 ASP- 83 3.05 15 0.27 0.36 +*+++ +++++ +++ + + Upper HN ASP- 54 - HB3 ASP- 54 3.45 15 0.28 0.38 +++++* ++++ + ++++ Upper HN TYR 5 - HN ALA 24 3.70 4 0.13 0.32 +* + + Upper HN MET 18 - HN GLU- 19 3.95 20 0.29 0.35 ++++*+++++++++++++++ Upper HN VAL 4 - HN ALA 24 3.79 17 0.26 0.35 +++++ ++ ++ *+++++++ Upper HN SER 45 - HN VAL 84 4.72 5 0.14 0.33 + + * + + Upper HN ILE 48 - HN GLN 49 4.23 9 0.19 0.24 ++ ++ *++ ++ Upper HN ASP- 54 - HN GLN 56 3.17 11 0.16 0.29 +++ +* ++ + +++ Upper HN LEU 57 - HN LYS+ 58 4.26 20 0.31 0.37 +++++++++++++++++++* Upper HN GLY 59 - HN GLU- 60 3.95 20 0.40 0.45 ++++++*+++++++++++++ Upper HN LEU 50 - HN LEU 61 3.73 3 0.17 0.45 + + * Upper HN LYS+ 69 - HN GLY 72 4.57 14 0.21 0.28 ++ +*++++ + +++++ Upper HN SER 67 - HN LYS+ 69 4.23 14 0.24 0.34 ++++ ++ ++++*+++ Upper HN SER 67 - HN LEU 68 4.26 20 0.31 0.33 ++++++++++++++++*+++ Upper HA TYR 5 - HN GLY 76 4.63 2 0.09 0.28 + * Upper HN ARG+ 78 - HN ILE 79 4.32 4 0.17 0.22 ++ + * Upper HN VAL 82 - HN ASP- 83 3.92 20 0.31 0.39 +++++*++++++++++++++ Upper HA VAL 4 - HN TYR 22 4.26 1 0.11 0.22 * Upper HA LEU 35 - HN VAL 39 3.83 1 0.08 0.22 * Upper HN PHE 51 - HA LEU 57 4.66 2 0.03 0.24 * + Upper HB3 LEU 57 - HN LYS+ 58 4.01 18 0.28 0.55 ++++++ *+++++++++++ Upper HN LYS+ 69 - HB3 ASP- 70 4.79 20 0.31 0.35 ++*+++++++++++++++++ Upper HB3 ARG+ 74 - HN TYR 77 4.69 10 0.20 0.30 ++ *+ ++++ + + Upper HB ILE 79 - HN HIS 80 4.10 2 0.07 0.23 * + Upper HA THR 85 - HN GLY 86 2.93 20 0.24 0.26 ++++++++++*+++++++++ Upper HN THR 42 - HB THR 42 3.42 2 0.13 0.42 +* Upper HA LYS+ 34 - HN LEU 37 2.99 20 0.28 0.37 ++++++++++++++++++*+ Upper HN THR 11 - HB THR 11 3.08 20 0.43 0.53 +++++++++++*++++++++ Upper HA ASP- 70 - HN LEU 71 3.14 20 0.39 0.42 +++*++++++++++++++++ Upper HA GLU- 8 - HN MET 18 4.01 1 0.10 0.22 * Upper HN ILE 9 - HA PRO 17 4.35 1 0.15 0.21 * Upper HN ARG+ 74 - HN ASP- 75 4.17 9 0.21 0.35 + + ++++ + +* Upper HA ALA 24 - HN GLY 25 3.02 19 0.29 0.41 ++++++++++ ++++++++* Upper HB3 ASP- 55 - HN GLN 56 3.70 6 0.14 0.52 + + *+ ++ Upper HN ASP- 52 - HN GLN 56 2.40 17 0.32 0.52 + ++++*++++ +++++++ Upper HB3 PRO 23 - HN MET 26 3.58 20 0.54 0.67 ++++++++++++++++*+++ Upper HB THR 11 - HN ALA 81 4.54 5 0.18 0.28 + * + + + Upper HN LEU 61 - HG LEU 61 3.52 6 0.07 0.23 + + + *+ + Upper HN LEU 68 - HG LEU 68 2.83 4 0.13 0.41 + * ++ Upper HG3 GLU- 36 - HN THR 41 5.50 1 0.04 0.33 * Upper HN ASN 12 - HD22 ASN 12 5.50 1 0.02 0.30 * Upper HD22 ASN 12 - HB VAL 82 5.50 1 0.01 0.21 * Upper HB2 TYR 5 - HN TYR 22 5.50 2 0.03 0.27 * + Upper HN GLU- 60 - QG2 THR 62 6.31 1 0.04 0.22 * Upper QG2 THR 10 - HN ASN 12 6.40 10 0.14 0.30 + + + +* ++ + + + Upper HA GLN 49 - HD2 HIS 80 4.96 3 0.17 0.23 * ++ Upper HN ASP- 6 - QB ASP- 6 2.79 1 0.08 0.20 * Upper QB GLU- 19 - HN LYS+ 21 5.48 3 0.10 0.38 + +* Upper QB ASP- 54 - HN GLN 56 4.46 14 0.29 0.49 + ++++*++++ ++++ Upper HN GLN 56 - QB GLN 56 3.17 9 0.16 0.35 + + ++ ++ +*+ Angle PHI TYR 5 236.00 262.00 2 3.20 5.32 +* Angle PSI TYR 5 112.00 140.00 4 2.85 10.66 * + ++ Angle PSI ASP- 6 116.00 142.00 1 1.21 5.14 * Angle PSI LEU 7 129.00 155.00 4 2.05 8.33 + ++ * Angle PHI GLU- 8 213.00 249.00 3 1.79 6.56 + * + Angle PHI LEU 28 287.00 307.00 1 2.89 5.16 * Angle PSI GLN 49 140.00 160.00 1 2.39 5.28 * Angle PHI LEU 57 278.00 302.00 1 1.69 7.33 * Angle PSI LEU 71 347.00 19.00 6 4.28 6.29 + + + *+ + 172 violated distance constraints. 9 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.56 +/- 0.13 A (0.33..0.86 A) Average heavy atom RMSD to mean : 1.14 +/- 0.14 A (0.94..1.39 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.73 0.41 0.66 0.40 0.55 0.71 0.64 0.65 0.73 0.80 0.82 0.68 0.78 0.95 0.65 0.61 0.74 0.60 0.63 0.33 2 1.58 0.73 0.79 0.72 0.70 0.81 0.95 1.00 0.81 0.84 0.79 0.76 0.83 0.95 0.79 0.73 0.93 0.85 0.92 0.57 3 1.31 1.59 0.73 0.32 0.45 0.73 0.70 0.84 0.73 0.93 0.78 0.69 0.83 1.05 0.73 0.63 0.74 0.60 0.78 0.41 4 1.54 1.72 1.50 0.73 0.76 0.74 0.97 0.81 0.52 0.87 0.97 0.88 0.66 1.15 0.85 0.49 0.86 0.70 0.78 0.53 5 1.19 1.78 1.12 1.49 0.39 0.69 0.61 0.83 0.69 0.92 0.73 0.69 0.89 1.02 0.68 0.62 0.63 0.49 0.79 0.36 6 1.29 1.76 1.11 1.43 1.01 0.73 0.70 0.96 0.73 0.98 0.80 0.74 0.93 1.10 0.80 0.65 0.71 0.59 0.89 0.48 7 1.46 1.67 1.74 1.48 1.67 1.63 0.91 1.01 0.55 0.96 0.69 0.86 0.96 1.16 0.75 0.64 0.88 0.70 0.97 0.57 8 1.38 1.73 1.56 1.94 1.63 1.67 1.70 1.01 0.94 1.20 0.85 0.82 1.20 1.05 0.86 0.93 0.82 0.72 1.01 0.67 9 1.37 1.88 1.41 1.44 1.41 1.37 1.79 1.81 0.97 0.84 1.14 0.95 0.77 0.96 0.90 0.87 1.01 0.84 0.46 0.66 10 1.55 1.67 1.46 1.12 1.42 1.42 1.31 1.81 1.60 0.84 0.86 0.79 0.83 1.18 0.81 0.44 0.78 0.69 0.94 0.52 11 1.51 1.43 1.85 1.71 1.80 1.84 1.53 2.02 1.77 1.59 1.12 0.97 0.64 1.10 0.90 0.71 1.20 1.05 0.77 0.71 12 1.49 1.39 1.70 1.81 1.65 1.70 1.47 1.64 1.98 1.57 1.59 0.73 1.10 0.96 0.72 0.81 0.91 0.84 1.06 0.65 13 1.78 1.69 1.68 1.68 1.62 1.63 1.85 1.84 1.73 1.51 1.88 1.67 0.94 0.93 0.69 0.73 0.70 0.72 0.91 0.53 14 1.72 1.73 1.69 1.38 1.64 1.68 1.73 2.15 1.52 1.42 1.51 1.87 1.70 1.12 0.94 0.60 1.12 0.89 0.63 0.65 15 1.85 1.67 1.63 1.97 1.80 1.86 2.15 1.81 1.73 1.89 1.98 1.83 1.60 1.89 0.99 1.14 1.22 1.13 1.00 0.86 16 1.69 1.53 1.74 1.91 1.84 1.88 1.76 1.66 1.94 1.79 1.76 1.53 1.74 1.97 1.75 0.75 0.89 0.78 0.89 0.55 17 1.48 1.65 1.45 0.97 1.39 1.35 1.35 1.88 1.55 1.02 1.51 1.61 1.55 1.34 1.93 1.88 0.87 0.65 0.72 0.42 18 1.51 1.81 1.47 1.60 1.44 1.28 1.85 1.81 1.57 1.54 1.99 1.71 1.74 1.81 1.99 2.03 1.64 0.57 1.07 0.66 19 1.62 1.88 1.35 1.57 1.45 1.48 1.74 1.59 1.60 1.58 2.18 1.94 1.80 1.80 1.94 1.99 1.59 1.46 0.82 0.48 20 1.45 1.85 1.55 1.48 1.45 1.50 1.88 1.85 1.17 1.62 1.71 1.87 1.69 1.53 1.77 2.09 1.47 1.61 1.71 0.61 mean 0.95 1.19 0.96 1.04 0.96 0.97 1.18 1.29 1.10 0.96 1.27 1.19 1.21 1.20 1.39 1.36 0.95 1.18 1.21 1.14 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.67 +/- 0.13 A (0.40..0.95 A) (heavy): 1.51 +/- 0.17 A (1.19..1.85 A) Structure 2 (bb ): 0.82 +/- 0.09 A (0.70..1.00 A) (heavy): 1.69 +/- 0.14 A (1.39..1.88 A) Structure 3 (bb ): 0.71 +/- 0.17 A (0.32..1.05 A) (heavy): 1.52 +/- 0.20 A (1.11..1.85 A) Structure 4 (bb ): 0.79 +/- 0.15 A (0.49..1.15 A) (heavy): 1.56 +/- 0.26 A (0.97..1.97 A) Structure 5 (bb ): 0.68 +/- 0.18 A (0.32..1.02 A) (heavy): 1.52 +/- 0.23 A (1.01..1.84 A) Structure 6 (bb ): 0.75 +/- 0.18 A (0.39..1.10 A) (heavy): 1.52 +/- 0.25 A (1.01..1.88 A) Structure 7 (bb ): 0.81 +/- 0.15 A (0.55..1.16 A) (heavy): 1.67 +/- 0.20 A (1.31..2.15 A) Structure 8 (bb ): 0.89 +/- 0.17 A (0.61..1.20 A) (heavy): 1.76 +/- 0.18 A (1.38..2.15 A) Structure 9 (bb ): 0.89 +/- 0.15 A (0.46..1.14 A) (heavy): 1.61 +/- 0.22 A (1.17..1.98 A) Structure 10 (bb ): 0.78 +/- 0.17 A (0.44..1.18 A) (heavy): 1.52 +/- 0.21 A (1.02..1.89 A) Structure 11 (bb ): 0.93 +/- 0.15 A (0.64..1.20 A) (heavy): 1.75 +/- 0.21 A (1.43..2.18 A) Structure 12 (bb ): 0.88 +/- 0.14 A (0.69..1.14 A) (heavy): 1.69 +/- 0.16 A (1.39..1.98 A) Structure 13 (bb ): 0.80 +/- 0.10 A (0.68..0.97 A) (heavy): 1.70 +/- 0.10 A (1.51..1.88 A) Structure 14 (bb ): 0.88 +/- 0.18 A (0.60..1.20 A) (heavy): 1.69 +/- 0.21 A (1.34..2.15 A) Structure 15 (bb ): 1.06 +/- 0.09 A (0.93..1.22 A) (heavy): 1.84 +/- 0.14 A (1.60..2.15 A) Structure 16 (bb ): 0.81 +/- 0.10 A (0.65..0.99 A) (heavy): 1.81 +/- 0.16 A (1.53..2.09 A) Structure 17 (bb ): 0.72 +/- 0.16 A (0.44..1.14 A) (heavy): 1.51 +/- 0.25 A (0.97..1.93 A) Structure 18 (bb ): 0.88 +/- 0.18 A (0.57..1.22 A) (heavy): 1.68 +/- 0.21 A (1.28..2.03 A) Structure 19 (bb ): 0.75 +/- 0.16 A (0.49..1.13 A) (heavy): 1.70 +/- 0.22 A (1.35..2.18 A) Structure 20 (bb ): 0.84 +/- 0.16 A (0.46..1.07 A) (heavy): 1.65 +/- 0.21 A (1.17..2.09 A) Mean structure (bb ): 0.56 +/- 0.13 A (0.33..0.86 A) (heavy): 1.14 +/- 0.14 A (0.95..1.39 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.89 2.40 0.00 0.00 2 THR : 1.08 1.60 0.20 0.85 3 GLU- : 0.45 1.44 0.26 0.99 4 VAL : 0.29 0.31 0.10 0.15 5 TYR : 0.30 2.42 0.06 2.36 6 ASP- : 0.33 1.16 0.08 1.08 7 LEU : 0.34 1.08 0.06 1.02 8 GLU- : 0.34 0.77 0.04 0.57 9 ILE : 0.28 0.49 0.06 0.35 10 THR : 0.23 0.65 0.05 0.63 11 THR : 0.23 0.26 0.04 0.10 12 ASN : 0.32 0.76 0.03 0.73 13 ALA : 0.36 0.39 0.02 0.04 14 THR : 0.32 0.41 0.03 0.18 15 ASP- : 0.35 0.82 0.03 0.69 16 PHE : 0.37 2.02 0.05 1.93 17 PRO : 0.35 0.44 0.02 0.04 18 MET : 0.32 0.77 0.02 0.66 19 GLU- : 0.40 0.99 0.03 0.70 20 LYS+ : 0.35 0.94 0.06 0.85 21 LYS+ : 0.36 0.83 0.07 0.70 22 TYR : 0.35 0.89 0.06 0.66 23 PRO : 0.36 0.39 0.03 0.05 24 ALA : 0.38 0.42 0.05 0.09 25 GLY : 0.30 0.32 0.03 0.04 26 MET : 0.33 0.83 0.08 0.67 27 SER : 0.32 0.36 0.04 0.08 28 LEU : 0.33 0.68 0.02 0.52 29 ASN : 0.36 0.99 0.02 0.98 30 ASP- : 0.36 0.73 0.03 0.57 31 LEU : 0.39 0.86 0.03 0.67 32 LYS+ : 0.35 1.01 0.02 1.04 33 LYS+ : 0.32 0.59 0.02 0.43 34 LYS+ : 0.36 0.90 0.01 0.72 35 LEU : 0.36 0.65 0.01 0.40 36 GLU- : 0.29 1.25 0.02 1.14 37 LEU : 0.37 0.50 0.03 0.11 38 VAL : 0.40 0.46 0.03 0.08 39 VAL : 0.35 0.41 0.03 0.12 40 GLY : 0.35 0.39 0.04 0.08 41 THR : 0.36 0.55 0.11 0.36 42 THR : 0.37 0.46 0.08 0.16 43 VAL : 0.46 0.55 0.03 0.09 44 ASP- : 0.45 0.75 0.02 0.51 45 SER : 0.39 0.42 0.03 0.07 46 MET : 0.32 0.90 0.05 0.84 47 ARG+ : 0.26 1.45 0.05 1.34 48 ILE : 0.24 0.59 0.03 0.52 49 GLN : 0.22 0.56 0.02 0.49 50 LEU : 0.25 0.45 0.07 0.33 51 PHE : 0.31 0.90 0.12 0.79 52 ASP- : 0.51 1.32 0.36 1.30 53 GLY : 1.23 1.30 0.39 0.47 54 ASP- : 1.61 2.74 0.59 1.35 55 ASP- : 1.65 3.14 0.64 1.94 56 GLN : 0.65 1.77 0.41 1.28 57 LEU : 0.63 0.76 0.12 0.48 58 LYS+ : 0.54 1.07 0.06 0.70 59 GLY : 0.50 0.50 0.10 0.19 60 GLU- : 0.39 1.01 0.08 0.84 61 LEU : 0.37 1.08 0.08 0.92 62 THR : 0.54 0.68 0.05 0.09 63 ASP- : 0.34 0.76 0.16 0.67 64 GLY : 0.35 0.37 0.09 0.10 65 ALA : 0.48 0.53 0.03 0.06 66 LYS+ : 0.39 0.88 0.04 0.74 67 SER : 0.33 0.37 0.04 0.06 68 LEU : 0.37 0.71 0.02 0.42 69 LYS+ : 0.37 0.76 0.02 0.54 70 ASP- : 0.42 0.83 0.02 0.55 71 LEU : 0.45 0.60 0.03 0.27 72 GLY : 0.47 0.52 0.06 0.15 73 VAL : 0.44 0.71 0.16 0.49 74 ARG+ : 0.35 1.37 0.15 1.29 75 ASP- : 0.35 1.12 0.05 1.01 76 GLY : 0.29 0.30 0.03 0.04 77 TYR : 0.25 0.97 0.03 0.89 78 ARG+ : 0.24 1.90 0.04 1.94 79 ILE : 0.23 0.41 0.04 0.33 80 HIS : 0.19 0.22 0.05 0.12 81 ALA : 0.19 0.21 0.05 0.07 82 VAL : 0.23 0.30 0.03 0.13 83 ASP- : 0.34 0.92 0.03 0.81 84 VAL : 0.43 0.72 0.03 0.53 85 THR : 0.55 0.61 0.03 0.07 86 GLY : 0.60 0.63 0.08 0.10 87 GLY : 0.86 1.02 0.18 0.52 88 ASN : 1.09 1.35 0.32 1.10 89 GLU- : 2.13 2.58 0.28 1.12 90 ASP- : 3.16 3.52 0.00 0.00