Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.20 45 12.3 0.29 0 3.4 0.18 2 24.9 3.68 2 2.32 53 13.5 0.29 0 3.2 0.20 4 34.2 2.68 3 2.65 56 14.6 0.29 0 3.5 0.20 5 35.9 2.83 4 2.73 50 14.4 0.40 0 3.5 0.17 6 36.8 2.99 5 2.77 55 14.2 0.33 1 3.8 0.24 4 31.7 6.82 6 2.82 62 15.4 0.37 0 3.1 0.16 6 39.7 4.62 7 2.83 47 14.0 0.68 0 2.8 0.20 3 35.0 3.61 8 2.84 51 14.6 0.44 0 3.7 0.16 2 30.7 3.00 9 2.88 62 15.0 0.35 1 4.1 0.21 5 41.8 3.59 10 2.89 57 15.6 0.34 0 3.6 0.16 6 37.8 4.48 11 3.05 57 14.7 0.34 0 4.5 0.20 3 33.1 2.75 12 3.06 57 15.5 0.41 1 3.3 0.20 2 32.4 3.03 13 3.07 60 15.7 0.33 0 4.5 0.20 6 39.2 4.85 14 3.11 53 14.2 0.30 1 5.1 0.25 4 43.5 6.18 15 3.16 58 15.1 0.41 0 3.8 0.17 9 48.6 6.24 16 3.22 59 15.0 0.36 0 4.9 0.18 5 32.1 3.98 17 3.29 61 16.0 0.33 0 4.1 0.17 8 41.3 3.92 18 3.32 62 15.7 0.30 0 5.9 0.18 5 38.7 4.88 19 3.33 55 15.4 0.50 1 4.2 0.24 8 42.5 6.10 20 3.35 57 15.3 0.35 1 4.2 0.27 7 49.4 5.84 Ave 2.94 56 14.8 0.37 0 4.0 0.20 5 37.5 4.30 +/- 0.31 5 0.9 0.09 0 0.7 0.03 2 5.9 1.30 Min 2.20 45 12.3 0.29 0 2.8 0.16 2 24.9 2.68 Max 3.35 62 16.0 0.68 1 5.9 0.27 9 49.4 6.82 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 2.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HB VAL 84 2.80 6 0.06 0.22 + + + + + * Upper HB3 LEU 68 - HN LYS+ 69 3.55 20 0.19 0.29 ++++++++++++++*+++++ Upper HN VAL 4 - HB VAL 4 3.33 20 0.23 0.27 ++++++++++++++++*+++ Upper HB VAL 4 - HN TYR 5 3.24 20 0.16 0.21 +++++++++++++++++++* Upper HA TYR 5 - HN ASP- 75 4.42 1 0.04 0.16 * Upper HN ASP- 6 - HB2 ASP- 6 3.08 1 0.04 0.11 * Upper HB2 LEU 7 - HN GLU- 8 3.98 4 0.04 0.14 *+ + + Upper HN LEU 7 - HB2 LEU 7 3.39 5 0.05 0.18 ++* + + Upper HA LEU 7 - HN GLY 76 4.04 1 0.02 0.12 * Upper HN ASN 12 - HB2 ASN 12 3.33 14 0.18 0.27 +*+ + +++ ++ + +++ + Upper HN ALA 13 - HA ALA 13 2.68 20 0.21 0.24 ++++++++++++*+++++++ Upper HB3 GLU- 19 - HN LYS+ 20 4.04 4 0.06 0.18 +* + + Upper HB2 LYS+ 20 - HN LYS+ 21 4.17 12 0.11 0.22 + + +++++ +++ + * Upper HN LYS+ 21 - HB3 LYS+ 21 2.86 1 0.01 0.23 * Upper HA ALA 24 - HN GLY 25 3.08 2 0.07 0.18 + * Upper HA1 GLY 25 - HN MET 26 3.45 1 0.07 0.11 * Upper HA MET 26 - HN SER 27 2.80 1 0.01 0.13 * Upper HN LEU 28 - HB3 LEU 28 2.99 13 0.12 0.21 ++ * +++ +++ + +++ Upper HN LYS+ 34 - HB3 LYS+ 34 2.90 9 0.10 0.13 + *+ + + + +++ Upper HA LYS+ 32 - HB3 LEU 35 3.61 9 0.08 0.16 ++ *++ + ++ + Upper HB2 LEU 35 - HN GLU- 36 4.10 1 0.02 0.31 * Upper HN LEU 35 - HB3 LEU 35 3.24 8 0.10 0.12 ++ + + + ++* Upper HN GLU- 36 - HB3 GLU- 36 3.21 12 0.14 0.22 +++ ++* + ++ ++ + Upper HA VAL 39 - HN THR 41 4.10 1 0.03 0.13 * Upper HA2 GLY 40 - HN THR 41 3.42 1 0.04 0.10 * Upper HB THR 42 - HN VAL 43 2.99 1 0.02 0.13 * Upper HA VAL 43 - HN ASP- 44 3.48 2 0.05 0.14 + * Upper HB VAL 43 - HN ASP- 44 3.11 1 0.02 0.12 * Upper HN ASP- 44 - HA ASP- 44 2.77 2 0.05 0.11 *+ Upper HB2 SER 45 - HN MET 46 3.92 17 0.15 0.23 + ++++++++* +++++++ Upper HN SER 45 - HB3 SER 45 3.14 4 0.06 0.13 + * + + Upper HN ASP- 54 - HB3 ASP- 54 3.48 5 0.09 0.33 ++ + * + Upper HN GLN 56 - HA GLN 56 2.77 1 0.01 0.15 * Upper HN GLN 56 - HB2 GLN 56 3.52 3 0.04 0.32 + +* Upper HB2 GLN 56 - HN LEU 57 3.48 1 0.03 0.27 * Upper HN GLN 56 - HB3 GLN 56 3.52 3 0.07 0.41 + +* Upper HA LEU 57 - HN GLY 59 3.67 20 0.17 0.20 +*++++++++++++++++++ Upper HB3 LEU 57 - HN LYS+ 58 4.10 1 0.06 0.24 * Upper HB THR 62 - HN ASP- 63 4.45 4 0.05 0.24 + * ++ Upper HA SER 27 - HA2 GLY 64 4.51 11 0.13 0.27 +++ + ++ * + ++ + Upper HN LYS+ 66 - HB3 LYS+ 66 3.58 2 0.03 0.11 * + Upper HN LYS+ 66 - HB2 LYS+ 66 3.58 11 0.13 0.27 ++ ++ + ++ + + + * Upper HN LYS+ 66 - HA LYS+ 66 2.83 11 0.10 0.11 ++ ++ +++ * + ++ Upper HA LYS+ 66 - HN SER 67 2.68 9 0.10 0.17 ++++* ++ + + Upper HA VAL 73 - HN ARG+ 74 3.08 1 0.02 0.44 * Upper HA ARG+ 74 - HN ASP- 75 2.71 12 0.11 0.19 +++*+++ +++ + + Upper HN ASP- 75 - HB2 ASP- 75 3.27 2 0.04 0.21 + * Upper HB2 ASP- 75 - HN GLY 76 3.48 1 0.03 0.17 * Upper HN ASP- 75 - HB3 ASP- 75 3.27 8 0.07 0.21 ++ + * ++++ Upper HB ILE 9 - HN THR 10 3.76 15 0.13 0.25 +++ + ++ ++++++++* Upper HN ASP- 83 - HB2 ASP- 83 3.11 8 0.08 0.23 + + + + + + * + Upper HN ASP- 83 - HB3 ASP- 83 3.11 8 0.09 0.25 + + + * + + + + Upper HB3 ASP- 52 - HN GLY 53 3.08 1 0.01 0.11 * Upper HB2 ASP- 63 - HN LYS+ 66 4.04 2 0.05 0.17 * + Upper HA LYS+ 34 - HB3 LEU 37 3.24 2 0.04 0.11 * + Upper HA LYS+ 33 - HB3 GLU- 36 3.39 10 0.10 0.33 +++ + + + ++ + * Upper HA LYS+ 32 - HB2 LEU 35 3.61 1 0.03 0.50 * Upper HB3 PRO 23 - HN MET 26 4.17 9 0.11 0.20 ++ + + ++++ * Upper HB3 PRO 17 - HN MET 18 3.52 20 0.12 0.13 ++++++++++++++++++*+ Upper HB3 GLU- 8 - HN ILE 9 4.04 2 0.04 0.13 + * Upper HB3 PRO 23 - HN ALA 24 3.70 7 0.10 0.16 + + ++ + +* Upper HB2 PHE 16 - HD3 PRO 17 4.69 1 0.04 0.12 * Upper HB3 PHE 16 - HD3 PRO 17 4.69 10 0.08 0.14 +++++ ++ + * + Upper HN LYS+ 34 - HG LEU 35 5.50 2 0.07 0.10 + * Upper HG LEU 57 - HA2 GLY 59 5.50 1 0.02 0.34 * Upper HA LYS+ 66 - HG3 LYS+ 66 3.86 4 0.04 0.18 + * + + Upper HG LEU 50 - HA VAL 73 4.29 1 0.05 0.10 * Upper HG LEU 57 - HA LYS+ 58 5.50 1 0.01 0.25 * Upper HG3 ARG+ 78 - HN ILE 79 4.94 1 0.01 0.13 * Upper HA LYS+ 33 - HG2 GLU- 36 4.20 9 0.10 0.30 ++ *+ + ++ + + Upper HA LYS+ 33 - HG3 GLU- 36 4.20 6 0.05 0.23 ++ * ++ + Upper HN LEU 28 - HG LEU 71 4.94 1 0.06 0.11 * Upper HA GLU- 60 - HG LEU 61 5.50 1 0.02 0.25 * Upper HB3 TYR 5 - QD1 LEU 7 6.03 3 0.04 0.26 * ++ Upper HA GLU- 36 - QG2 THR 41 5.32 6 0.07 0.18 + ++ + + * Upper HN HIS+ 80 - HN ALA 81 4.38 17 0.14 0.18 + ++++ ++++++ *+++++ Upper HA ILE 9 - HN ILE 79 3.48 1 0.01 0.14 * Upper HA GLN 56 - HN LEU 57 2.52 3 0.03 0.18 * + + Upper HB3 GLN 56 - HN LEU 57 3.48 1 0.02 0.36 * Upper HN TYR 5 - HN ALA 24 3.76 1 0.05 0.11 * Upper HN ILE 48 - HN LEU 61 4.48 1 0.03 0.10 * Upper HN LEU 7 - HB3 LEU 7 3.39 20 0.18 0.33 ++++++++++++++++*+++ Upper HB2 ASP- 6 - HN LEU 7 3.86 6 0.12 0.39 * + + + + + Upper HB3 ASP- 6 - HN LEU 7 3.86 6 0.11 0.40 * + + + + + Upper HB2 GLU- 19 - HN LYS+ 20 4.04 2 0.02 0.11 + * Upper HN ILE 9 - HN LYS+ 20 4.29 8 0.12 0.26 + + +++*++ Upper HN ASP- 6 - HB3 ASP- 6 3.08 14 0.20 0.35 +++ + ++* ++++ + ++ Upper HN TYR 5 - HA PRO 23 3.42 2 0.07 0.11 *+ Upper HN VAL 84 - HB VAL 84 3.42 6 0.05 0.15 + + ++ * + Upper HB2 ASP- 83 - HN VAL 84 4.04 5 0.06 0.22 + * + + + Upper HA THR 11 - HN ALA 13 3.79 20 0.26 0.30 +++++++++++++++++*++ Upper HB2 ASN 12 - HN ALA 13 3.98 14 0.12 0.19 ++ +++++++ +++* + Upper HB3 ASN 12 - HN ALA 13 3.98 9 0.08 0.23 ++ + +* + ++ + Upper HA THR 10 - HN MET 18 4.04 2 0.05 0.13 * + Upper HN ASP- 90 - HB3 ASP- 90 3.36 1 0.01 0.13 * Upper HA SER 45 - HN MET 46 3.05 20 0.19 0.23 +++++++*++++++++++++ Upper HB3 SER 45 - HN MET 46 3.92 3 0.04 0.15 * + + Upper HB2 ASP- 70 - HN LEU 71 3.45 20 0.19 0.23 ++++++++++++*+++++++ Upper HN LYS+ 21 - HB2 LYS+ 21 2.86 1 0.03 0.68 * Upper HA ASP- 6 - HN LYS+ 21 4.29 20 0.18 0.25 +++++++++*++++++++++ Upper HN THR 10 - HN ALA 81 3.79 1 0.02 0.11 * Upper HN THR 10 - HN ILE 79 4.04 10 0.09 0.14 + ++ *+++ +++ Upper HN ASP- 52 - HB3 ASP- 52 3.27 3 0.04 0.20 + * + Upper HN ASP- 52 - HB2 ASP- 52 3.27 3 0.03 0.18 + * + Upper HB2 LEU 28 - HN ASN 29 3.39 17 0.15 0.28 +* ++++++++ +++++++ Upper HA SER 27 - HN ASN 29 3.83 1 0.03 0.11 * Upper HN ASP- 55 - HB3 ASP- 55 3.39 2 0.03 0.15 + * Upper HN ASP- 55 - HA ASP- 55 2.55 15 0.15 0.30 ++ ++++++++*+ + ++ Upper HA ASP- 54 - HN ASP- 55 3.55 1 0.05 0.11 * Upper HA ALA 24 - HN LYS+ 69 3.55 2 0.05 0.13 + * Upper HA LEU 68 - HN LYS+ 69 3.39 20 0.13 0.14 ++++++++++++*+++++++ Upper HB2 LYS+ 34 - HN LEU 35 3.39 8 0.10 0.16 + + + + + ++* Upper HB2 ASP- 55 - HN GLN 56 3.76 1 0.02 0.28 * Upper HB THR 11 - HN ASN 12 2.74 20 0.21 0.27 +++++++++++*++++++++ Upper HN THR 85 - HA THR 85 2.74 12 0.11 0.18 ++ +* + +++ + +++ Upper HA ASP- 83 - HN THR 85 3.73 1 0.03 0.14 * Upper HB3 GLU- 36 - HN LEU 37 3.42 3 0.05 0.12 ++ * Upper HA LEU 61 - HN THR 62 2.83 13 0.12 0.29 + ++ + ++++ ++++* Upper HN THR 14 - HA THR 14 2.83 20 0.12 0.12 ++++++++++++++*+++++ Upper HA THR 41 - HN THR 42 2.71 5 0.06 0.31 + + + * + Upper HB THR 41 - HN THR 42 3.05 1 0.04 0.41 * Upper HB THR 10 - HN THR 11 2.71 10 0.16 0.33 + +++ + + +*++ Upper HB2 ASP- 52 - HN GLY 53 3.08 13 0.16 0.27 + *+ + +++++ ++++ Upper HB3 LEU 71 - HN GLY 72 3.83 3 0.07 0.18 + + * Upper HB2 LYS+ 58 - HN GLY 59 3.30 5 0.09 0.17 + + + + * Upper HN LEU 28 - HN LYS+ 66 4.14 11 0.11 0.22 + ++++++++ * + Upper HN VAL 4 - HN ALA 24 3.89 20 0.15 0.19 +++++++++++++++*++++ Upper HN LEU 50 - HN LEU 61 3.83 3 0.07 0.21 + + * Upper HN LYS+ 69 - HN GLY 72 4.63 4 0.08 0.19 + + * + Upper HN SER 67 - HN LYS+ 69 4.29 16 0.15 0.22 ++ + ++ *++ ++++++++ Upper HN SER 67 - HN LEU 68 4.35 20 0.21 0.25 +++++++++++++++++++* Upper HA TYR 5 - HN GLY 76 4.72 10 0.12 0.37 + + ++ + ++*+ + Upper HA ASP- 6 - HN GLY 76 5.00 1 0.01 0.10 * Upper HN ARG+ 78 - HN ILE 79 4.42 2 0.06 0.11 *+ Upper HN VAL 82 - HN ASP- 83 3.98 20 0.18 0.25 +++++++++*++++++++++ Upper HA LEU 35 - HN VAL 39 3.89 5 0.07 0.22 + + + + * Upper HN LYS+ 69 - HB3 ASP- 70 4.91 20 0.17 0.23 +++*++++++++++++++++ Upper HA LEU 68 - HN GLY 72 4.57 2 0.05 0.11 +* Upper HB ILE 79 - HN HIS+ 80 4.17 3 0.04 0.10 + * + Upper QA GLY 87 - HN ASP- 90 6.13 1 0.01 0.23 * Upper HN THR 42 - HB THR 42 3.48 6 0.06 0.15 ++* + ++ Upper HA LYS+ 33 - HN GLU- 36 3.11 10 0.08 0.14 + ++ + + +*+ + + Upper HA LYS+ 34 - HN LEU 37 3.05 20 0.21 0.26 +*++++++++++++++++++ Upper HN THR 11 - HB THR 11 3.14 20 0.26 0.31 +++++++++++++++*++++ Upper HB2 GLU- 8 - HN ILE 9 4.04 11 0.12 0.25 + +++ ++++*++ Upper HN ARG+ 74 - HN ASP- 75 4.23 20 0.24 0.38 +++++++*++++++++++++ Upper HB3 ASP- 55 - HN GLN 56 3.76 1 0.01 0.19 * Upper HB3 ASP- 75 - HN GLY 76 3.48 1 0.03 0.18 * Upper HB THR 11 - HN ALA 81 4.69 12 0.11 0.18 ++++ ++ + ++*++ Upper HN ASP- 6 - HG LEU 7 5.50 1 0.01 0.12 * Upper HD22 ASN 29 - HN GLY 64 5.50 1 0.01 0.16 * Upper HG LEU 7 - HN GLY 76 5.50 1 0.01 0.11 * Upper HN LEU 31 - HG2 LYS+ 32 5.50 1 0.01 0.12 * Upper HB2 TYR 5 - HN TYR 22 5.50 5 0.06 0.32 + +*++ Upper HN LYS+ 32 - HE3 LYS+ 32 5.50 1 0.01 0.14 * Upper QG2 THR 10 - HN ASN 12 6.53 8 0.09 0.20 + +* + + +++ Upper HA GLN 49 - HD2 HIS+ 80 4.94 3 0.08 0.12 ++ * Upper HA HIS+ 80 - HE1 HIS+ 80 5.19 1 0.03 0.11 * Upper HN LEU 7 - QB LEU 7 3.07 1 0.04 0.10 * Upper QB GLU- 19 - HN LYS+ 21 5.57 7 0.09 0.30 + ++ *+++ Upper HN GLN 56 - QB GLN 56 3.22 3 0.03 0.24 + +* VdW HN ASP- 6 - CG ASP- 6 2.35 1 0.12 0.20 * VdW HA LEU 7 - HD23 LEU 7 2.00 1 0.01 0.21 * VdW O LEU 61 - OG1 THR 62 2.40 4 0.05 0.27 + + +* Angle PHI TYR 5 236.00 262.00 11 2.49 5.28 + +++ + +++++* Angle PHI ASP- 6 246.00 290.00 2 0.51 3.22 * + Angle PSI ASP- 6 116.00 142.00 1 0.67 3.59 * Angle PHI LEU 7 235.00 273.00 5 1.22 6.24 + + * + + Angle PSI LEU 7 129.00 155.00 7 1.61 3.54 ++ + + ++ * Angle PHI GLU- 8 213.00 249.00 1 0.92 2.07 * Angle PHI THR 11 207.00 251.00 2 0.86 2.26 +* Angle PSI THR 11 144.00 166.00 4 1.28 2.97 * + + + Angle PHI LEU 28 287.00 307.00 3 0.87 2.44 + * + Angle PHI ASP- 30 284.00 304.00 1 0.41 2.24 * Angle PHI LYS+ 33 281.00 301.00 1 0.42 3.05 * Angle PSI LYS+ 33 315.00 335.00 3 1.10 2.78 + + * Angle PSI LEU 35 309.00 331.00 9 1.42 3.03 ++ +++ + *+ + Angle PHI VAL 39 245.00 279.00 2 0.83 2.62 + * Angle PHI VAL 43 272.00 300.00 1 0.47 2.92 * Angle PHI MET 46 217.00 263.00 1 0.30 2.21 * Angle PSI GLN 49 140.00 160.00 1 1.00 2.57 * Angle PHI LEU 57 278.00 302.00 3 0.84 3.98 + + * Angle PHI THR 62 83.00 103.00 4 1.25 6.82 * + ++ Angle PSI LEU 68 314.00 334.00 1 0.60 2.73 * Angle PHI LYS+ 69 285.00 305.00 8 1.89 4.48 + + +* + + + + Angle PHI LEU 71 257.00 285.00 18 2.42 3.05 +++++++ +++++ +*++++ Angle PSI LEU 71 347.00 19.00 8 1.66 2.90 +++ ++*++ Angle PSI TYR 77 118.00 156.00 1 0.79 2.57 * Angle PSI VAL 82 134.00 162.00 1 1.23 2.09 * Angle PSI ASN 88 124.00 160.00 1 0.24 4.88 * 161 violated distance constraints. 3 violated van der Waals constraints. 26 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.56 +/- 0.09 A (0.36..0.71 A) Average heavy atom RMSD to mean : 1.10 +/- 0.09 A (0.93..1.23 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 0.81 0.71 0.81 0.67 0.62 0.81 0.74 0.71 0.94 0.68 0.54 0.95 0.86 0.76 0.60 0.90 0.80 0.58 0.82 0.48 2 1.71 0.66 0.78 0.75 0.78 0.76 0.75 0.96 1.00 0.70 0.71 1.00 1.08 0.93 0.75 0.85 0.92 0.80 0.95 0.60 3 1.45 1.48 0.82 0.82 0.66 0.66 0.90 0.75 0.91 0.77 0.67 1.06 1.06 0.93 0.75 0.87 1.05 0.51 0.93 0.58 4 1.66 1.39 1.60 0.49 0.71 0.66 0.61 0.96 1.01 0.88 0.73 0.88 1.16 0.73 0.91 0.46 0.93 0.84 0.98 0.57 5 1.51 1.35 1.50 1.12 0.69 0.74 0.46 0.81 1.01 0.70 0.68 0.77 0.89 0.70 0.69 0.63 0.79 0.80 0.84 0.45 6 1.63 1.23 1.49 1.35 1.29 0.78 0.80 0.87 0.88 0.88 0.67 0.97 1.02 0.67 0.78 0.82 1.00 0.66 0.95 0.55 7 1.53 1.45 1.36 1.51 1.47 1.47 0.82 0.81 0.81 0.82 0.73 1.00 1.11 0.81 0.88 0.59 0.93 0.72 0.91 0.56 8 1.54 1.41 1.61 1.29 1.29 1.51 1.60 0.92 1.06 0.74 0.70 0.86 1.00 0.76 0.78 0.70 0.78 0.89 0.92 0.55 9 1.62 1.90 1.40 1.84 1.69 1.75 1.74 1.85 0.85 0.69 0.61 0.86 0.68 0.82 0.67 0.94 0.86 0.59 0.54 0.52 10 2.03 1.68 1.82 1.70 1.74 1.63 1.76 1.80 1.66 0.91 0.82 0.94 1.00 1.02 0.90 0.96 0.99 0.80 0.89 0.71 11 1.59 1.36 1.53 1.45 1.30 1.47 1.51 1.47 1.55 1.70 0.63 0.77 0.80 0.99 0.63 0.96 0.82 0.76 0.61 0.51 12 1.37 1.34 1.39 1.39 1.31 1.37 1.46 1.39 1.55 1.66 1.31 0.85 0.77 0.73 0.56 0.77 0.75 0.56 0.58 0.36 13 1.91 1.65 1.91 1.69 1.57 1.67 1.89 1.60 1.77 1.58 1.67 1.65 0.96 1.01 0.91 0.90 1.05 0.96 0.77 0.70 14 1.70 1.71 1.74 1.80 1.54 1.73 1.93 1.74 1.41 1.65 1.53 1.49 1.68 1.01 0.51 1.18 0.87 0.85 0.60 0.71 15 1.78 1.59 1.72 1.47 1.44 1.31 1.59 1.60 1.56 1.55 1.66 1.56 1.65 1.65 0.87 0.72 0.77 0.81 0.92 0.60 16 1.39 1.66 1.68 1.71 1.58 1.70 1.86 1.63 1.52 1.73 1.63 1.46 1.65 1.21 1.73 0.95 0.74 0.65 0.65 0.47 17 1.72 1.59 1.77 1.34 1.41 1.54 1.58 1.43 1.72 1.50 1.70 1.58 1.39 1.76 1.36 1.56 0.94 0.92 0.97 0.61 18 1.81 1.57 1.84 1.64 1.52 1.68 1.74 1.59 1.67 1.56 1.63 1.64 1.77 1.50 1.39 1.61 1.54 0.88 0.86 0.65 19 1.54 1.80 1.37 1.71 1.74 1.77 1.67 1.85 1.40 1.75 1.75 1.66 1.87 1.66 1.69 1.62 1.73 1.69 0.78 0.48 20 1.77 1.61 1.77 1.63 1.50 1.58 1.76 1.56 1.46 1.44 1.35 1.50 1.40 1.30 1.46 1.47 1.35 1.52 1.76 0.57 mean 1.18 1.05 1.12 1.04 0.93 1.03 1.15 1.07 1.16 1.22 1.02 0.94 1.23 1.14 1.07 1.11 1.06 1.15 1.23 1.03 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.75 +/- 0.12 A (0.54..0.95 A) (heavy): 1.64 +/- 0.17 A (1.37..2.03 A) Structure 2 (bb ): 0.84 +/- 0.12 A (0.66..1.08 A) (heavy): 1.55 +/- 0.18 A (1.23..1.90 A) Structure 3 (bb ): 0.82 +/- 0.15 A (0.51..1.06 A) (heavy): 1.60 +/- 0.18 A (1.36..1.91 A) Structure 4 (bb ): 0.81 +/- 0.18 A (0.46..1.16 A) (heavy): 1.54 +/- 0.19 A (1.12..1.84 A) Structure 5 (bb ): 0.73 +/- 0.13 A (0.46..1.01 A) (heavy): 1.47 +/- 0.16 A (1.12..1.74 A) Structure 6 (bb ): 0.80 +/- 0.13 A (0.62..1.02 A) (heavy): 1.53 +/- 0.17 A (1.23..1.77 A) Structure 7 (bb ): 0.81 +/- 0.12 A (0.59..1.11 A) (heavy): 1.62 +/- 0.17 A (1.36..1.93 A) Structure 8 (bb ): 0.80 +/- 0.14 A (0.46..1.06 A) (heavy): 1.57 +/- 0.17 A (1.29..1.85 A) Structure 9 (bb ): 0.78 +/- 0.13 A (0.54..0.96 A) (heavy): 1.63 +/- 0.16 A (1.40..1.90 A) Structure 10 (bb ): 0.93 +/- 0.08 A (0.80..1.06 A) (heavy): 1.68 +/- 0.13 A (1.44..2.03 A) Structure 11 (bb ): 0.78 +/- 0.11 A (0.61..0.99 A) (heavy): 1.54 +/- 0.14 A (1.30..1.75 A) Structure 12 (bb ): 0.69 +/- 0.09 A (0.54..0.85 A) (heavy): 1.48 +/- 0.12 A (1.31..1.66 A) Structure 13 (bb ): 0.92 +/- 0.09 A (0.77..1.06 A) (heavy): 1.68 +/- 0.15 A (1.39..1.91 A) Structure 14 (bb ): 0.92 +/- 0.18 A (0.51..1.18 A) (heavy): 1.62 +/- 0.18 A (1.21..1.93 A) Structure 15 (bb ): 0.84 +/- 0.12 A (0.67..1.02 A) (heavy): 1.57 +/- 0.13 A (1.31..1.78 A) Structure 16 (bb ): 0.75 +/- 0.13 A (0.51..0.95 A) (heavy): 1.60 +/- 0.15 A (1.21..1.86 A) Structure 17 (bb ): 0.84 +/- 0.17 A (0.46..1.18 A) (heavy): 1.56 +/- 0.15 A (1.34..1.77 A) Structure 18 (bb ): 0.88 +/- 0.10 A (0.74..1.05 A) (heavy): 1.63 +/- 0.11 A (1.39..1.84 A) Structure 19 (bb ): 0.76 +/- 0.13 A (0.51..0.96 A) (heavy): 1.69 +/- 0.13 A (1.37..1.87 A) Structure 20 (bb ): 0.81 +/- 0.15 A (0.54..0.98 A) (heavy): 1.54 +/- 0.15 A (1.30..1.77 A) Mean structure (bb ): 0.56 +/- 0.09 A (0.36..0.71 A) (heavy): 1.10 +/- 0.09 A (0.93..1.23 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.77 2.41 0.00 0.00 2 THR : 1.02 1.45 0.16 0.78 3 GLU- : 0.41 1.15 0.22 0.83 4 VAL : 0.28 0.33 0.08 0.12 5 TYR : 0.26 2.51 0.07 2.52 6 ASP- : 0.28 1.19 0.07 1.11 7 LEU : 0.28 1.05 0.04 0.99 8 GLU- : 0.28 0.77 0.04 0.60 9 ILE : 0.27 0.51 0.06 0.41 10 THR : 0.24 0.61 0.07 0.59 11 THR : 0.23 0.26 0.02 0.04 12 ASN : 0.33 0.97 0.03 1.00 13 ALA : 0.32 0.34 0.03 0.04 14 THR : 0.28 0.36 0.04 0.16 15 ASP- : 0.31 0.90 0.03 0.81 16 PHE : 0.33 1.87 0.05 1.77 17 PRO : 0.30 0.33 0.02 0.02 18 MET : 0.28 0.76 0.04 0.68 19 GLU- : 0.31 0.78 0.03 0.68 20 LYS+ : 0.30 0.81 0.05 0.71 21 LYS+ : 0.27 0.95 0.05 0.90 22 TYR : 0.27 0.89 0.04 0.79 23 PRO : 0.25 0.26 0.02 0.03 24 ALA : 0.27 0.30 0.02 0.04 25 GLY : 0.29 0.31 0.02 0.04 26 MET : 0.29 0.77 0.03 0.64 27 SER : 0.31 0.35 0.04 0.08 28 LEU : 0.34 0.73 0.02 0.64 29 ASN : 0.42 0.85 0.03 0.70 30 ASP- : 0.42 0.74 0.03 0.55 31 LEU : 0.37 0.70 0.02 0.56 32 LYS+ : 0.36 1.24 0.02 1.29 33 LYS+ : 0.34 0.68 0.02 0.57 34 LYS+ : 0.32 0.80 0.01 0.71 35 LEU : 0.31 0.51 0.01 0.24 36 GLU- : 0.32 1.42 0.02 1.25 37 LEU : 0.34 0.46 0.02 0.11 38 VAL : 0.35 0.40 0.02 0.07 39 VAL : 0.36 0.40 0.03 0.10 40 GLY : 0.38 0.39 0.04 0.08 41 THR : 0.41 0.49 0.07 0.20 42 THR : 0.47 0.65 0.12 0.35 43 VAL : 0.70 0.91 0.07 0.26 44 ASP- : 0.77 1.17 0.11 0.60 45 SER : 0.53 0.58 0.11 0.14 46 MET : 0.51 0.95 0.08 0.79 47 ARG+ : 0.36 1.19 0.06 1.16 48 ILE : 0.29 0.59 0.05 0.46 49 GLN : 0.23 0.75 0.02 0.70 50 LEU : 0.27 0.65 0.05 0.57 51 PHE : 0.37 1.01 0.15 0.85 52 ASP- : 0.61 1.50 0.41 1.50 53 GLY : 1.58 1.83 0.49 0.92 54 ASP- : 1.51 2.62 0.55 1.52 55 ASP- : 1.26 2.22 0.56 1.62 56 GLN : 0.75 1.72 0.24 1.47 57 LEU : 0.62 0.83 0.08 0.41 58 LYS+ : 0.53 0.92 0.06 0.56 59 GLY : 0.50 0.49 0.13 0.14 60 GLU- : 0.42 0.95 0.10 0.77 61 LEU : 0.46 1.13 0.10 0.85 62 THR : 0.67 0.98 0.07 0.47 63 ASP- : 0.44 0.80 0.09 0.59 64 GLY : 0.38 0.42 0.04 0.09 65 ALA : 0.47 0.51 0.04 0.06 66 LYS+ : 0.37 1.11 0.06 1.12 67 SER : 0.32 0.33 0.04 0.07 68 LEU : 0.27 0.39 0.01 0.20 69 LYS+ : 0.33 0.79 0.02 0.65 70 ASP- : 0.40 0.79 0.02 0.56 71 LEU : 0.36 0.50 0.02 0.16 72 GLY : 0.33 0.35 0.06 0.13 73 VAL : 0.33 0.53 0.13 0.39 74 ARG+ : 0.35 1.17 0.10 1.23 75 ASP- : 0.33 0.75 0.07 0.69 76 GLY : 0.32 0.38 0.06 0.15 77 TYR : 0.27 0.75 0.06 0.67 78 ARG+ : 0.24 1.44 0.05 1.46 79 ILE : 0.23 0.39 0.06 0.30 80 HIS+ : 0.20 0.24 0.04 0.12 81 ALA : 0.27 0.28 0.03 0.04 82 VAL : 0.40 0.41 0.04 0.07 83 ASP- : 0.57 1.29 0.09 1.19 84 VAL : 0.64 0.97 0.09 0.77 85 THR : 0.86 0.99 0.05 0.31 86 GLY : 1.19 1.27 0.07 0.12 87 GLY : 1.36 1.50 0.22 0.53 88 ASN : 1.51 1.78 0.37 1.24 89 GLU- : 2.63 3.14 0.41 1.42 90 ASP- : 3.96 4.56 0.00 0.00