Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.72 66 37.8 1.02 1 7.3 0.31 4 94.0 9.54 2 14.85 73 39.7 0.83 0 7.5 0.20 3 104.1 9.63 3 15.00 70 39.3 0.85 0 8.3 0.19 2 100.1 9.26 4 15.03 76 40.3 0.84 1 6.3 0.21 4 92.7 8.26 5 15.16 78 40.4 0.83 0 7.6 0.19 4 94.8 8.87 6 15.20 79 40.3 0.83 1 7.5 0.24 2 81.0 10.51 7 15.34 72 40.4 0.83 1 7.4 0.21 4 106.4 9.05 8 15.43 70 39.5 0.85 2 9.2 0.24 4 102.3 9.68 9 15.55 72 41.2 0.84 1 8.4 0.21 2 97.7 8.84 10 15.64 77 41.0 0.82 1 7.5 0.20 5 110.0 8.45 11 15.73 75 40.6 0.83 0 8.7 0.18 4 104.3 10.25 12 15.81 76 42.0 0.84 1 8.3 0.21 2 88.6 10.45 13 15.82 68 40.0 1.03 0 7.0 0.18 6 102.6 8.92 14 15.88 77 40.8 0.83 2 9.2 0.21 4 103.2 8.54 15 16.09 77 42.6 0.82 0 7.7 0.18 3 108.0 10.70 16 16.11 77 41.3 0.82 3 9.4 0.23 6 123.8 9.81 17 16.14 74 41.2 0.84 4 8.8 0.25 6 99.5 8.68 18 16.15 71 42.0 0.84 1 8.6 0.27 4 99.5 8.86 19 16.25 68 41.5 1.02 1 8.3 0.21 4 93.3 8.92 20 16.45 74 40.7 0.83 1 8.3 0.30 4 94.4 9.52 Ave 15.62 74 40.6 0.86 1 8.1 0.22 4 100.0 9.34 +/- 0.49 4 1.0 0.07 1 0.8 0.04 1 8.7 0.70 Min 14.72 66 37.8 0.82 0 6.3 0.18 2 81.0 8.26 Max 16.45 79 42.6 1.03 4 9.4 0.31 6 123.8 10.70 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 THR 41 - HB THR 41 2.83 15 0.17 0.24 ++ +++*+++ + + +++ + Upper HA THR 11 - HB THR 11 2.68 12 0.22 0.29 ++ *+++ + + + ++ + Upper HA THR 62 - HB THR 62 2.71 1 0.09 0.32 * Upper HB3 LEU 68 - HN LYS+ 69 3.61 8 0.21 0.46 + + *++ ++ + Upper HN GLU- 3 - HA GLU- 3 2.40 20 0.23 0.33 +++++++++++*++++++++ Upper HA TYR 5 - HN ASP- 75 4.35 2 0.07 0.31 + * Upper HN ASP- 6 - HB3 ASP- 6 3.14 11 0.21 0.45 +++ +*++ ++ + + Upper HB2 LEU 7 - HN GLU- 8 3.73 1 0.01 0.29 * Upper HN LEU 7 - HB2 LEU 7 3.45 1 0.08 0.20 * Upper HN GLU- 19 - HB2 GLU- 19 3.08 18 0.26 0.31 +++++++ ++ +++++*+++ Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 18 0.30 0.47 + ++++++++++++ ++*++ Upper HN LYS+ 20 - HB3 LYS+ 20 3.36 1 0.05 0.21 * Upper HN TYR 5 - HA ALA 24 4.63 1 0.05 0.20 * Upper HA MET 26 - HN SER 27 2.52 19 0.34 0.45 +++ +++*++++++++++++ Upper HA MET 26 - HB3 MET 26 2.80 7 0.20 0.26 + *+ + + + + Upper HA LYS+ 34 - HN GLU- 36 3.08 20 0.76 0.83 ++++++++++++*+++++++ Upper HN LEU 35 - HA GLU- 36 4.26 20 0.58 0.70 +++++++++++*++++++++ Upper HN LEU 35 - HB2 GLU- 36 4.66 1 0.02 0.33 * Upper HN LEU 37 - HB2 LEU 37 3.05 20 0.25 0.27 +++++++++++++++++++* Upper HB VAL 38 - HN VAL 39 2.83 19 0.24 0.33 ++++++++++++++*++ ++ Upper HA VAL 39 - HN THR 41 3.86 20 0.30 0.35 ++*+++++++++++++++++ Upper HN THR 41 - HB THR 41 3.27 1 0.01 0.30 * Upper HB THR 41 - HN THR 42 3.11 18 0.29 0.39 ++++++*+++ ++++++++ Upper HB2 SER 45 - HN MET 46 3.98 7 0.19 0.27 + + * ++ ++ Upper HA VAL 38 - HN VAL 39 3.27 20 0.29 0.31 +++++++++++++++++*++ Upper HB2 MET 46 - HN ARG+ 47 4.07 9 0.18 0.33 + *+ + +++++ Upper HB2 PHE 51 - HN ASP- 52 4.29 1 0.06 0.20 * Upper HB2 GLN 56 - HN LEU 57 3.92 8 0.17 0.40 +++++ *+ + Upper HA GLN 56 - HB2 LEU 57 4.17 20 0.34 0.38 ++++++++++++++*+++++ Upper HA GLN 56 - HB3 LEU 57 4.17 20 0.37 0.41 +++++++++++++*++++++ Upper HN LYS+ 66 - HB3 LYS+ 66 3.14 8 0.19 0.62 + + + + *+++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.14 2 0.03 0.30 + * Upper HA ASP- 70 - HN LEU 71 3.21 20 0.36 0.39 +++++++++++++++++++* Upper HB2 ARG+ 74 - HN ASP- 75 3.11 6 0.15 0.25 * ++ ++ + Upper HA ASP- 75 - HB3 ASP- 75 2.83 3 0.09 0.22 * + + Upper HN ASP- 75 - HB2 ASP- 75 3.08 8 0.18 0.39 + + + ++*+ + Upper HA ARG+ 78 - HB ILE 79 3.80 20 0.27 0.32 +++++++++++++*++++++ Upper HB ILE 9 - HN THR 10 3.83 2 0.13 0.30 + * Upper HN ARG+ 47 - HA ALA 81 3.83 18 0.25 0.33 +++++++ ++++*+++++ + Upper HB3 ASP- 83 - HN VAL 84 3.92 1 0.02 0.22 * Upper HN VAL 84 - HB VAL 84 3.30 2 0.06 0.24 *+ Upper HN ASP- 54 - HB3 ASP- 54 3.30 10 0.18 0.49 *++++++ + ++ Upper HN PHE 91 - HB2 PHE 91 3.14 1 0.02 0.26 * Upper HN ASP- 93 - HB3 ASP- 93 3.33 1 0.05 0.21 * Upper HA VAL 97 - HN GLU- 98 2.62 4 0.08 0.42 * + ++ Upper HA ASP- 52 - HN GLY 53 3.30 3 0.04 0.28 +* + Upper HA ALA 24 - HG LEU 68 4.01 3 0.07 0.41 * + + Upper HN GLU- 36 - HG3 GLU- 36 4.04 16 0.26 0.55 ++++++++++ +*+++ + Upper HG3 ARG+ 47 - HN ILE 48 4.45 1 0.02 0.22 * Upper HB2 GLN 49 - HB2 HIS 80 5.50 1 0.03 0.23 * Upper HG3 GLN 56 - HN LEU 57 5.16 1 0.04 0.22 * Upper HN LEU 61 - HG LEU 61 3.73 3 0.04 0.32 + * + Upper HN LYS+ 66 - HG2 LYS+ 66 4.54 3 0.10 0.32 + *+ Upper HA SER 67 - HG LEU 71 5.19 1 0.06 0.25 * Upper HA LEU 68 - HG LEU 71 3.80 1 0.09 0.27 * Upper HG LEU 50 - HA VAL 73 3.92 11 0.19 0.32 * + +++++ ++ ++ Upper HB3 GLN 49 - HB2 HIS 80 5.50 1 0.07 0.54 * Upper HG LEU 50 - HA ILE 79 4.32 9 0.18 0.38 ++++* +++ + Upper HA LYS+ 33 - HG2 GLU- 36 3.70 19 0.37 0.47 ++++*++++++ ++++++++ Upper HA LYS+ 33 - HG3 GLU- 36 3.70 1 0.09 0.23 * Upper HB3 TYR 5 - QD1 LEU 7 5.60 1 0.03 0.26 * Upper HA GLU- 36 - QG2 THR 41 4.95 14 0.22 0.36 + +++++++ + + +*+ + Upper HN GLY 25 - HA MET 26 4.23 19 0.27 0.36 +++++++ ++*+++++++++ Upper HB3 HIS 80 - HN ALA 81 4.23 2 0.14 0.20 + * Upper HN HIS 80 - HN ALA 81 4.20 1 0.16 0.21 * Upper HA THR 10 - HN ALA 81 4.23 19 0.28 0.36 +++++++++ +*++++++++ Upper HA ILE 9 - HN ILE 79 3.55 1 0.03 0.22 * Upper HN THR 10 - HN ILE 79 4.11 1 0.13 0.22 * Upper HN ALA 24 - HN MET 26 4.01 17 0.25 0.33 +++ +++++ +++++* +++ Upper HN ILE 48 - HN LEU 61 4.38 1 0.04 0.21 * Upper HN LEU 7 - HB3 LEU 7 3.45 8 0.18 0.29 ++ + + * ++ + Upper HB2 ASP- 6 - HN LEU 7 3.92 8 0.18 0.53 +++* + + + + Upper HB3 ASP- 6 - HN LEU 7 3.92 8 0.21 0.50 ++++ * + + + Upper HN LEU 7 - HA LYS+ 20 4.82 14 0.19 0.29 +++ +++*+ +++++ + Upper HN LYS+ 20 - HN LYS+ 21 3.89 20 0.51 0.55 +++++++++++++++++++* Upper HN ILE 48 - HA GLN 49 4.07 20 0.65 0.81 ++*+++++++++++++++++ Upper HN GLU- 98 - HA LYS+ 99 3.42 20 0.29 0.31 +++++++++++++++++*++ Upper HN ASP- 6 - HB2 ASP- 6 3.14 2 0.09 0.23 * + Upper HN ASP- 6 - HN TYR 77 4.76 4 0.16 0.24 + + * + Upper HN VAL 4 - HB VAL 4 3.14 15 0.24 0.46 ++ +++ +++ +++ +++ * Upper HB VAL 4 - HN TYR 5 3.24 3 0.17 0.29 + +* Upper HA LEU 68 - HN ASP- 70 3.83 13 0.25 0.40 +* ++++ +++++++ Upper HN ASP- 63 - HB3 ASP- 63 3.02 8 0.17 0.55 * +++ +++ + Upper HN ASP- 63 - HB2 ASP- 63 3.02 2 0.05 0.50 * + Upper HB THR 62 - HN ASP- 63 3.76 19 0.29 0.78 +++++++++++++++ +++* Upper HN ASP- 63 - HN GLY 64 4.29 1 0.02 0.32 * Upper HB2 ASP- 83 - HN VAL 84 3.92 1 0.01 0.22 * Upper HN GLU- 36 - HB3 GLU- 36 3.24 1 0.03 0.22 * Upper HN MET 26 - HN SER 27 4.04 20 0.38 0.56 +++*++++++++++++++++ Upper HN SER 27 - HN LEU 28 4.14 9 0.20 0.30 + + + ++ * ++ + Upper HA GLU- 89 - HN ASP- 90 3.05 1 0.03 0.57 * Upper HN VAL 97 - HN GLU- 98 3.76 4 0.07 0.40 + + *+ Upper HN LYS+ 109 - HN ARG+ 110 3.73 20 0.58 0.58 +++++++++++*++++++++ Upper HN MET 46 - HN ARG+ 47 4.11 16 0.23 0.29 ++++++++ *+++++ + + Upper HA ASP- 6 - HN LYS+ 21 4.38 4 0.11 0.23 * ++ + Upper HN LYS+ 66 - HN SER 67 3.95 18 0.32 0.46 +++*++++++++++++ + + Upper HA ASP- 63 - HN LYS+ 66 4.01 16 0.35 0.78 +++++++ +++++ +++* Upper HA ASP- 30 - HN LYS+ 34 4.45 1 0.08 0.21 * Upper HB2 LEU 28 - HN ASN 29 3.45 3 0.13 0.26 + + * Upper HA MET 46 - HN VAL 82 3.14 20 0.62 0.70 ++++++++++++++*+++++ Upper HN ASP- 55 - HA ASP- 55 2.62 1 0.08 0.24 * Upper HA1 GLY 53 - HN ASP- 55 4.07 1 0.05 0.54 * Upper HN GLY 53 - HN ASP- 55 3.95 10 0.23 0.43 ++*++++ + ++ Upper HA ALA 24 - HN LYS+ 69 3.61 3 0.08 0.25 +* + Upper HN LEU 35 - HB VAL 38 3.49 20 0.79 0.84 ++*+++++++++++++++++ Upper HB2 LEU 37 - HN VAL 38 3.64 20 0.83 0.85 ++*+++++++++++++++++ Upper HN VAL 38 - HB VAL 39 4.11 20 0.39 0.44 +++++++*++++++++++++ Upper HN GLN 56 - HB3 GLN 56 3.33 18 0.39 0.55 + +++++*+++++++++++ Upper HN ASP- 75 - HB3 ASP- 75 3.08 4 0.09 0.30 + * ++ Upper HN ASP- 75 - HN GLY 76 4.04 20 0.51 0.56 ++++++++++++++++++*+ Upper HB VAL 43 - HN ASP- 44 3.18 1 0.09 0.21 * Upper HA THR 42 - HN ASP- 44 4.01 13 0.18 0.26 + ++ ++ ++ ++ *++ + Upper HB THR 11 - HN ASN 12 2.80 1 0.11 0.21 * Upper HN LEU 37 - HN VAL 39 3.70 11 0.20 0.24 + + ++ +* + ++++ Upper HB2 GLU- 36 - HN LEU 37 3.49 1 0.03 0.51 * Upper HA LYS+ 66 - HN SER 67 2.68 9 0.21 0.33 + + ++ ++ ++* Upper HA LEU 61 - HN THR 62 2.87 20 0.55 0.74 +++++++*++++++++++++ Upper HB3 ASP- 63 - HN GLY 64 3.95 1 0.01 0.22 * Upper HB2 ASP- 63 - HN GLY 64 3.95 2 0.02 0.25 * + Upper HA THR 41 - HN THR 42 2.74 5 0.08 0.39 *++ + + Upper HN THR 42 - HN VAL 43 4.07 20 0.33 0.47 ++++*+++++++++++++++ Upper HB THR 10 - HN THR 11 2.74 1 0.07 0.22 * Upper HB2 ASP- 52 - HN GLY 53 3.33 10 0.20 0.40 + +++*+ + + ++ Upper HN GLY 53 - HN ASP- 54 3.27 1 0.02 0.40 * Upper HN GLY 53 - HA TYR 77 4.35 2 0.13 0.51 + * Upper HN LEU 28 - HB3 LEU 28 3.05 1 0.07 0.31 * Upper HN LEU 28 - HN LYS+ 66 4.23 3 0.11 0.29 + * + Upper HN THR 2 - HN GLU- 3 3.64 20 0.66 0.67 ++++++++*+++++++++++ Upper HN MET 18 - HN GLU- 19 4.07 1 0.17 0.20 * Upper HN GLU- 19 - HN LYS+ 20 3.58 20 0.80 0.83 ++++*+++++++++++++++ Upper HN VAL 4 - HN ALA 24 3.95 5 0.17 0.31 + +++ * Upper HN ASP- 54 - HN GLN 56 3.30 9 0.13 0.32 ++++++ * ++ Upper HN GLY 59 - HN GLU- 60 4.11 15 0.23 0.30 + * +++++++ ++ ++ ++ Upper HN LEU 50 - HN LEU 61 3.89 4 0.13 0.22 +++ * Upper HN LEU 61 - HA THR 62 4.63 20 0.52 0.70 +++++++++++++++++*++ Upper HN SER 67 - HN LYS+ 69 4.38 11 0.21 0.37 ++ + +* + +++++ Upper HA TYR 5 - HN GLY 76 4.79 1 0.07 0.26 * Upper HA ILE 48 - HN VAL 82 3.76 19 0.26 0.36 ++ ++++++++++*++++++ Upper HN VAL 82 - HN ASP- 83 4.07 2 0.15 0.29 * + Upper HN ASP- 105 - HN THR 106 3.58 5 0.09 0.37 + +*++ Upper HN ALA 13 - HA ALA 13 2.74 2 0.17 0.20 * + Upper HN GLU- 19 - HB3 GLU- 19 3.08 20 0.42 0.52 +*++++++++++++++++++ Upper HN TYR 22 - HA PRO 23 4.32 20 0.48 0.56 ++++++++++++++*+++++ Upper HN LEU 35 - HB3 GLU- 36 4.66 19 0.71 1.03 +++++++++++ *+++++++ Upper HA2 GLY 64 - HN LYS+ 66 4.32 13 0.26 0.43 +++ + ++ +++ ++*+ Upper HN LYS+ 69 - HB3 ASP- 70 4.97 4 0.16 0.24 ++ * + Upper HA THR 85 - HN GLY 86 3.05 20 0.23 0.35 ++++++++++++++*+++++ Upper HN PHE 51 - HA LEU 57 4.85 1 0.11 0.30 * Upper HA ASN 29 - HN ASP- 30 3.27 20 0.33 0.36 ++++*+++++++++++++++ Upper HA LYS+ 34 - HN LEU 37 3.08 20 0.52 0.59 +++++*++++++++++++++ Upper HN THR 11 - HB THR 11 3.21 11 0.21 0.31 + * +++ + + + +++ Upper HN ASP- 63 - QD LYS+ 66 6.38 2 0.05 0.21 * + Upper HN GLU- 36 - HG2 GLU- 36 4.04 4 0.07 0.58 + *+ + Upper HG LEU 50 - HN TYR 77 5.10 20 0.32 0.43 ++++++++++++++++*+++ Upper QE TYR 5 - HN ASP- 75 7.63 3 0.10 0.31 + * + Upper HG3 GLU- 36 - HN THR 41 5.50 11 0.18 0.28 *++++ ++ +++ + Upper HN LEU 31 - HG3 LYS+ 32 5.50 2 0.05 0.24 *+ Upper HN ASN 12 - HD22 ASN 12 5.50 4 0.07 0.34 + ++ * Upper HN LYS+ 32 - HE3 LYS+ 32 5.50 1 0.03 0.28 * Upper HG2 GLU- 36 - HN THR 41 5.50 1 0.01 0.20 * Upper HN ALA 65 - HG LEU 71 5.50 4 0.15 0.32 *++ + Upper QB GLU- 19 - HN LYS+ 21 5.67 1 0.04 0.27 * Upper QB GLU- 36 - QG2 THR 41 6.11 7 0.12 0.23 + ++++ + * Upper HG LEU 50 - QB ASP- 52 5.95 8 0.12 0.29 +++* +++ + Upper HN GLY 53 - QB GLN 56 4.02 1 0.10 0.40 * Upper QG LYS+ 66 - HN ASP- 70 5.61 3 0.06 0.24 * + + Upper QG LYS+ 66 - HG LEU 71 4.09 3 0.09 0.22 + * + Angle PSI THR 2 114.00 138.00 15 5.32 7.75 + +++ ++ ++++ *++++ Angle PSI TYR 5 112.00 140.00 3 3.16 5.88 + +* Angle PSI ASP- 6 116.00 142.00 1 1.62 5.20 * Angle PHI LEU 7 235.00 273.00 11 5.06 8.24 ++ ++ +*+++++ Angle PSI LEU 7 129.00 155.00 7 3.44 6.75 ++ ++++* Angle PHI LEU 35 283.00 303.00 3 3.40 8.92 + + * Angle PSI LEU 35 309.00 331.00 20 9.31 10.70 ++++++++++++++*+++++ Angle PHI LEU 37 285.00 305.00 13 5.61 8.09 ++ ++++++ + ++* + Angle PHI THR 62 83.00 103.00 1 0.55 5.08 * Angle PHI ASP- 70 282.00 302.00 3 3.38 5.73 + *+ 167 violated distance constraints. 10 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.57 +/- 0.11 A (0.45..0.79 A) Average heavy atom RMSD to mean : 1.12 +/- 0.10 A (0.95..1.27 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 0.62 0.57 0.49 0.57 0.93 0.80 0.77 0.73 0.77 0.94 1.02 0.69 0.61 0.92 0.98 0.90 0.66 0.67 0.89 0.49 2 1.56 0.66 0.77 0.53 0.78 0.76 0.89 0.72 0.77 0.82 0.84 0.47 0.61 0.99 0.78 0.93 0.70 0.84 0.81 0.46 3 1.42 1.57 0.65 0.70 0.98 0.62 0.67 0.61 0.71 1.07 1.17 0.69 0.46 1.00 0.91 0.76 0.68 0.68 0.99 0.51 4 1.17 1.48 1.46 0.71 1.17 0.92 0.79 0.74 0.84 1.18 1.26 0.84 0.67 1.01 1.16 0.91 0.72 0.77 1.12 0.66 5 1.47 1.51 1.30 1.36 0.83 0.77 0.82 0.80 0.77 0.76 0.87 0.57 0.55 0.91 0.76 0.94 0.73 0.78 0.85 0.46 6 1.66 1.58 1.75 1.57 1.54 0.81 0.98 0.91 0.87 0.63 0.53 0.70 0.96 1.20 0.78 1.04 0.97 0.96 0.38 0.64 7 1.92 1.71 1.52 1.87 1.64 1.84 0.62 0.55 0.54 0.83 1.00 0.71 0.62 1.04 0.87 0.69 0.85 0.65 0.86 0.49 8 1.69 1.81 1.39 1.68 1.44 1.66 1.44 0.59 0.66 1.00 1.13 0.93 0.63 0.88 0.99 0.69 0.85 0.51 1.05 0.56 9 1.74 1.63 1.51 1.73 1.66 1.91 1.39 1.41 0.58 0.93 1.01 0.73 0.65 0.94 0.96 0.68 0.66 0.58 0.91 0.47 10 1.87 1.68 1.61 1.82 1.67 1.92 1.20 1.38 1.36 0.89 1.01 0.72 0.64 0.90 0.98 0.42 0.66 0.64 0.93 0.47 11 1.85 1.74 1.65 1.86 1.36 1.47 1.65 1.48 1.70 1.71 0.55 0.80 0.98 1.04 0.84 1.13 1.00 0.90 0.66 0.67 12 1.80 1.81 1.81 1.88 1.51 1.35 1.91 1.69 1.88 1.85 1.30 0.78 1.08 1.13 0.81 1.20 1.06 1.05 0.61 0.75 13 1.47 1.48 1.25 1.52 1.24 1.66 1.62 1.56 1.50 1.63 1.58 1.63 0.64 1.09 0.70 0.90 0.66 0.90 0.73 0.46 14 1.55 1.67 1.21 1.57 1.30 1.84 1.58 1.36 1.59 1.60 1.63 1.73 1.32 0.92 0.87 0.69 0.69 0.70 1.03 0.45 15 1.93 1.94 1.67 1.95 1.70 1.94 1.63 1.34 1.66 1.58 1.56 1.80 1.75 1.64 1.12 1.02 0.92 0.73 1.20 0.79 16 1.93 1.57 1.63 1.88 1.48 1.73 1.70 1.66 1.65 1.69 1.60 1.69 1.56 1.63 1.84 1.13 0.90 1.06 0.83 0.69 17 1.80 1.75 1.49 1.81 1.70 1.91 1.29 1.38 1.26 1.12 1.79 1.92 1.60 1.55 1.68 1.77 0.74 0.68 1.15 0.65 18 1.63 1.68 1.40 1.66 1.50 1.93 1.60 1.57 1.47 1.53 1.81 1.89 1.52 1.50 1.78 1.53 1.37 0.76 0.97 0.53 19 1.63 1.81 1.52 1.79 1.63 1.89 1.44 1.33 1.25 1.30 1.71 1.77 1.60 1.55 1.54 1.80 1.17 1.48 0.99 0.52 20 1.69 1.60 1.75 1.68 1.60 1.17 1.85 1.74 1.82 1.91 1.44 1.60 1.65 1.91 1.88 1.75 1.99 2.00 1.91 0.68 mean 1.19 1.17 0.98 1.19 0.95 1.23 1.13 0.98 1.07 1.10 1.12 1.26 0.99 1.04 1.26 1.20 1.10 1.12 1.08 1.27 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.77 +/- 0.16 A (0.49..1.02 A) (heavy): 1.67 +/- 0.20 A (1.17..1.93 A) Structure 2 (bb ): 0.75 +/- 0.13 A (0.47..0.99 A) (heavy): 1.66 +/- 0.13 A (1.48..1.94 A) Structure 3 (bb ): 0.77 +/- 0.19 A (0.46..1.17 A) (heavy): 1.52 +/- 0.17 A (1.21..1.81 A) Structure 4 (bb ): 0.88 +/- 0.22 A (0.49..1.26 A) (heavy): 1.67 +/- 0.21 A (1.17..1.95 A) Structure 5 (bb ): 0.75 +/- 0.12 A (0.53..0.94 A) (heavy): 1.51 +/- 0.15 A (1.24..1.70 A) Structure 6 (bb ): 0.86 +/- 0.20 A (0.38..1.20 A) (heavy): 1.70 +/- 0.22 A (1.17..1.94 A) Structure 7 (bb ): 0.76 +/- 0.14 A (0.54..1.04 A) (heavy): 1.62 +/- 0.21 A (1.20..1.92 A) Structure 8 (bb ): 0.81 +/- 0.17 A (0.51..1.13 A) (heavy): 1.53 +/- 0.16 A (1.33..1.81 A) Structure 9 (bb ): 0.75 +/- 0.15 A (0.55..1.01 A) (heavy): 1.59 +/- 0.20 A (1.25..1.91 A) Structure 10 (bb ): 0.75 +/- 0.16 A (0.42..1.01 A) (heavy): 1.60 +/- 0.24 A (1.12..1.92 A) Structure 11 (bb ): 0.89 +/- 0.17 A (0.55..1.18 A) (heavy): 1.63 +/- 0.16 A (1.30..1.86 A) Structure 12 (bb ): 0.95 +/- 0.22 A (0.53..1.26 A) (heavy): 1.73 +/- 0.18 A (1.30..1.92 A) Structure 13 (bb ): 0.75 +/- 0.14 A (0.47..1.09 A) (heavy): 1.53 +/- 0.14 A (1.24..1.75 A) Structure 14 (bb ): 0.74 +/- 0.18 A (0.46..1.08 A) (heavy): 1.56 +/- 0.17 A (1.21..1.91 A) Structure 15 (bb ): 1.00 +/- 0.12 A (0.73..1.20 A) (heavy): 1.73 +/- 0.17 A (1.34..1.95 A) Structure 16 (bb ): 0.92 +/- 0.13 A (0.70..1.16 A) (heavy): 1.69 +/- 0.12 A (1.48..1.93 A) Structure 17 (bb ): 0.87 +/- 0.21 A (0.42..1.20 A) (heavy): 1.60 +/- 0.27 A (1.12..1.99 A) Structure 18 (bb ): 0.80 +/- 0.13 A (0.66..1.06 A) (heavy): 1.62 +/- 0.18 A (1.37..2.00 A) Structure 19 (bb ): 0.78 +/- 0.16 A (0.51..1.06 A) (heavy): 1.59 +/- 0.22 A (1.17..1.91 A) Structure 20 (bb ): 0.89 +/- 0.20 A (0.38..1.20 A) (heavy): 1.73 +/- 0.20 A (1.17..2.00 A) Mean structure (bb ): 0.57 +/- 0.11 A (0.45..0.79 A) (heavy): 1.12 +/- 0.10 A (0.95..1.27 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.37 3.22 0.00 0.00 2 THR : 1.12 1.31 0.20 0.79 3 GLU- : 0.41 1.21 0.19 0.75 4 VAL : 0.28 0.35 0.11 0.23 5 TYR : 0.30 2.07 0.05 1.88 6 ASP- : 0.30 1.26 0.07 1.20 7 LEU : 0.36 0.58 0.05 0.28 8 GLU- : 0.37 1.10 0.05 1.06 9 ILE : 0.35 0.57 0.05 0.40 10 THR : 0.33 0.42 0.07 0.21 11 THR : 0.37 0.40 0.05 0.10 12 ASN : 0.57 1.10 0.05 1.12 13 ALA : 0.50 0.54 0.07 0.12 14 THR : 0.40 0.48 0.06 0.19 15 ASP- : 0.48 1.06 0.05 0.68 16 PHE : 0.41 2.51 0.11 2.26 17 PRO : 0.34 0.39 0.04 0.08 18 MET : 0.31 0.60 0.03 0.38 19 GLU- : 0.34 0.85 0.03 0.75 20 LYS+ : 0.38 1.04 0.05 0.96 21 LYS+ : 0.35 0.75 0.03 0.66 22 TYR : 0.30 0.86 0.04 0.74 23 PRO : 0.30 0.31 0.03 0.03 24 ALA : 0.32 0.35 0.03 0.04 25 GLY : 0.33 0.36 0.02 0.04 26 MET : 0.33 0.70 0.05 0.46 27 SER : 0.41 0.45 0.07 0.14 28 LEU : 0.44 0.85 0.03 0.69 29 ASN : 0.43 1.07 0.03 1.05 30 ASP- : 0.42 0.73 0.03 0.53 31 LEU : 0.44 0.76 0.03 0.60 32 LYS+ : 0.41 1.07 0.03 1.03 33 LYS+ : 0.37 1.32 0.01 1.20 34 LYS+ : 0.39 1.21 0.02 1.15 35 LEU : 0.43 0.56 0.02 0.17 36 GLU- : 0.40 1.08 0.01 0.94 37 LEU : 0.41 0.48 0.01 0.05 38 VAL : 0.43 0.49 0.02 0.06 39 VAL : 0.43 0.48 0.03 0.10 40 GLY : 0.42 0.45 0.07 0.10 41 THR : 0.54 0.83 0.12 0.58 42 THR : 0.54 0.76 0.12 0.32 43 VAL : 0.57 0.83 0.06 0.24 44 ASP- : 0.43 0.72 0.04 0.48 45 SER : 0.34 0.39 0.03 0.05 46 MET : 0.31 0.95 0.03 0.88 47 ARG+ : 0.31 1.58 0.06 1.55 48 ILE : 0.23 0.59 0.02 0.51 49 GLN : 0.22 0.65 0.04 0.51 50 LEU : 0.23 0.51 0.04 0.41 51 PHE : 0.29 0.90 0.11 0.81 52 ASP- : 0.63 1.30 0.34 1.20 53 GLY : 1.17 1.24 0.62 0.91 54 ASP- : 1.51 2.78 0.75 1.59 55 ASP- : 0.69 1.26 0.29 0.75 56 GLN : 0.43 1.27 0.10 0.93 57 LEU : 0.46 0.80 0.03 0.43 58 LYS+ : 0.52 0.89 0.06 0.65 59 GLY : 0.53 0.52 0.08 0.14 60 GLU- : 0.41 1.01 0.04 0.97 61 LEU : 0.34 0.75 0.08 0.65 62 THR : 0.50 0.72 0.06 0.26 63 ASP- : 0.44 1.33 0.16 1.14 64 GLY : 0.53 0.61 0.13 0.19 65 ALA : 0.44 0.50 0.08 0.14 66 LYS+ : 0.38 0.85 0.07 0.82 67 SER : 0.35 0.41 0.04 0.09 68 LEU : 0.37 0.65 0.02 0.41 69 LYS+ : 0.36 0.98 0.02 0.83 70 ASP- : 0.41 0.75 0.02 0.55 71 LEU : 0.47 0.70 0.03 0.33 72 GLY : 0.48 0.50 0.06 0.13 73 VAL : 0.47 0.72 0.25 0.61 74 ARG+ : 0.45 1.10 0.21 1.10 75 ASP- : 0.32 1.17 0.09 1.12 76 GLY : 0.34 0.35 0.04 0.07 77 TYR : 0.28 0.88 0.04 0.78 78 ARG+ : 0.24 1.67 0.03 1.72 79 ILE : 0.20 0.39 0.03 0.33 80 HIS : 0.22 0.32 0.04 0.12 81 ALA : 0.23 0.23 0.03 0.03 82 VAL : 0.25 0.34 0.06 0.14 83 ASP- : 0.31 0.78 0.04 0.64 84 VAL : 0.45 0.84 0.04 0.60 85 THR : 0.59 0.64 0.04 0.13 86 GLY : 0.76 0.82 0.06 0.09 87 GLY : 0.93 0.95 0.11 0.28 88 ASN : 0.83 1.12 0.16 0.91 89 GLU- : 1.05 1.75 0.26 1.01 90 ASP- : 1.14 2.32 0.35 1.56 91 PHE : 0.87 2.22 0.26 1.87 92 LYS+ : 1.14 2.36 0.26 1.54 93 ASP- : 1.10 2.20 0.31 1.27 94 GLU- : 1.04 2.25 0.35 1.47 95 SER : 1.24 1.45 0.35 0.79 96 MET : 2.06 3.60 1.03 3.13 97 VAL : 2.88 3.65 0.89 2.21 98 GLU- : 3.50 4.39 0.75 3.05 99 LYS+ : 4.31 5.61 0.83 2.95 100 TYR : 4.98 6.42 0.59 3.68 101 GLU- : 5.99 6.83 0.73 2.69 102 MET : 7.25 8.17 0.61 2.08 103 SER : 8.16 8.35 0.54 1.35 104 ASP- : 9.49 10.02 0.49 1.98 105 ASP- : 10.69 10.84 0.68 2.63 106 THR : 12.20 12.59 0.67 2.02 107 TYR : 13.55 14.33 0.47 2.75 108 GLY : 15.03 15.08 0.56 0.88 109 LYS+ : 16.54 17.31 0.78 2.69 110 ARG+ : 17.71 18.55 0.75 3.77 111 THR : 19.40 19.75 0.56 1.84 112 ASP- : 20.90 21.00 0.49 2.36 113 SER : 22.63 22.88 0.46 1.59 114 VAL : 24.22 24.28 0.56 1.78 115 ARG+ : 26.00 26.93 0.53 3.40 116 ALA : 27.69 27.79 0.53 1.15 117 TRP : 29.44 30.02 0.67 4.56 118 LYS+ : 31.08 31.96 0.74 2.74 119 LYS+ : 32.83 33.74 0.92 3.10 120 LYS+ : 34.17 35.40 0.00 0.00