Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 34.14 61 39.5 3.68 3 8.0 0.35 8 170.0 33.42 2 34.60 67 40.4 3.64 4 8.9 0.25 7 201.0 34.84 3 34.72 71 41.1 3.65 5 9.1 0.43 7 178.1 37.74 4 34.79 73 42.4 3.67 5 9.3 0.41 8 177.7 34.54 5 34.98 70 41.8 3.67 6 9.0 0.35 8 172.1 35.06 6 35.25 70 42.3 3.68 6 8.7 0.32 7 170.6 32.88 7 35.68 57 38.7 3.73 10 11.6 0.36 9 198.6 38.53 8 35.83 68 43.8 3.72 6 8.7 0.35 7 180.7 34.82 9 35.94 63 40.6 3.75 8 10.3 0.37 12 203.2 36.09 10 35.96 71 40.8 3.72 10 10.8 0.37 12 203.2 33.93 11 36.11 64 40.4 3.67 7 8.5 0.45 8 185.7 33.57 12 36.31 79 44.1 3.69 6 9.8 0.37 7 168.4 38.17 13 36.45 68 41.2 3.67 5 9.3 0.42 8 182.6 36.22 14 36.72 65 40.3 3.78 12 11.1 0.39 10 182.2 28.62 15 36.78 68 42.1 3.81 11 11.2 0.38 10 194.8 27.56 16 36.99 66 42.4 3.68 5 9.1 0.48 8 189.6 33.76 17 37.06 75 44.9 3.84 7 9.2 0.30 8 158.7 27.11 18 37.13 66 43.2 3.69 5 9.1 0.26 8 169.1 35.74 19 37.25 73 43.1 3.77 6 9.4 0.32 9 174.8 31.34 20 37.77 77 43.5 3.74 5 11.0 0.46 10 162.8 31.94 Ave 36.02 69 41.8 3.71 7 9.6 0.37 9 181.2 33.79 +/- 0.99 5 1.6 0.05 2 1.0 0.06 1 13.2 3.14 Min 34.14 57 38.7 3.64 3 8.0 0.25 7 158.7 27.11 Max 37.77 79 44.9 3.84 12 11.6 0.48 12 203.2 38.53 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 SER 49 - HB2 SER 49 2.40 8 0.26 0.65 ++ + +*+ + + Upper HN ARG+ 53 - HA ARG+ 53 2.59 20 0.25 0.28 +++++++++++++*++++++ Upper HA GLU- 54 - HN LYS+ 55 2.80 20 0.54 0.75 +++++++++++++++++*++ Upper HA GLU- 56 - HN ASN 57 2.40 8 0.29 0.83 ++++ + + * + Upper HA LYS+ 108 - HN GLU- 109 2.40 5 0.18 0.22 + + ++ * Upper HA LYS+ 108 - HN LYS+ 110 2.40 20 0.52 0.56 +++++++++++*++++++++ Upper HA LYS+ 108 - HB2 LYS+ 108 2.43 2 0.05 0.51 + * Upper HA LEU 90 - HN GLY 92 2.46 20 0.77 0.82 ++++++*+++++++++++++ Upper HN LEU 17 - HB3 LEU 17 2.99 8 0.18 0.50 + * +++ ++ + Upper HN ASP- 28 - HB3 ASP- 28 3.18 9 0.19 0.30 +++ ++ +*+ + Upper HA ASP- 82 - HB3 ASP- 82 2.74 20 0.25 0.32 ++++++++++++++*+++++ Upper HB ILE 48 - HN SER 49 2.83 5 0.16 0.29 + + * + + Upper HN VAL 94 - HB VAL 94 2.49 5 0.10 0.34 + + +* + Upper HA LYS+ 108 - HB3 LYS+ 108 2.43 6 0.15 0.60 + + + + *+ Upper HN VAL 87 - HB VAL 87 2.74 1 0.02 0.20 * Upper HA VAL 62 - HB VAL 62 2.65 1 0.02 0.33 * Upper HB VAL 40 - HA ALA 42 2.68 20 3.71 3.84 ++++++++++++++++*+++ Upper HN GLU- 56 - HB2 GLU- 56 2.65 14 0.35 0.87 ++++++ + +++* + ++ Upper HN GLU- 56 - HB3 GLU- 56 2.65 11 0.35 0.86 + ++++ + ++ ++ * Upper HA GLU- 56 - HB2 GLU- 56 2.40 8 0.18 0.37 *+++ + + + + Upper HN TRP 51 - HB2 TRP 51 2.68 20 0.51 0.83 +++++++++++++++++++* Upper HN THR 38 - HB THR 38 2.80 1 0.04 0.20 * Upper HA THR 24 - HB THR 24 2.40 3 0.14 0.25 + + * Upper HA THR 79 - HB THR 79 2.65 2 0.16 0.26 * + Upper HA THR 61 - HB THR 61 2.40 2 0.03 0.30 + * Upper HA VAL 40 - HN LYS+ 44 3.24 1 0.02 0.23 * Upper HB VAL 40 - HN SER 41 3.21 20 0.58 0.63 ++++++++++++*+++++++ Upper HB3 HIS+ 98 - HN VAL 99 3.64 3 0.07 0.29 + + * Upper HN HIS+ 98 - HB3 HIS+ 98 3.18 15 0.21 0.31 + +*++ ++ +++ +++++ Upper HB2 HIS+ 98 - HN VAL 99 3.64 3 0.13 0.40 + * + Upper HN GLU- 45 - HB3 GLU- 45 3.05 19 0.40 0.48 ++++++++* ++++++++++ Upper HA ALA 42 - HB2 GLU- 45 3.24 1 0.02 0.31 * Upper HB THR 38 - HN THR 39 3.14 18 0.29 0.63 ++++++++ ++++++++ *+ Upper HB2 LYS+ 78 - HN THR 79 3.52 13 0.19 0.34 + ++ ++*+++ + +++ Upper HA ILE 100 - HB ILE 101 3.27 20 0.83 0.86 +*++++++++++++++++++ Upper HN TYR 83 - HB2 TYR 83 3.18 4 0.06 0.34 * + ++ Upper HN LEU 43 - HB3 LEU 43 3.08 15 0.28 0.41 ++ +++ + ++ ++++++* Upper HB2 LEU 17 - HN GLU- 18 3.42 11 0.37 0.81 ++ + ++ ++* ++ + Upper HA ASN 57 - HN GLY 58 2.56 10 0.31 1.01 * ++++ + + + ++ Upper HA ALA 42 - HB3 GLU- 45 3.24 19 0.27 0.34 ++++*++++ ++++++++++ Upper HA GLU- 45 - HB ILE 48 3.14 10 0.16 0.33 + +++++ + +* + Upper HA SER 49 - HB3 SER 49 2.40 8 0.30 0.65 +++ + + +* + Upper HN LEU 23 - HB3 LEU 23 3.14 20 0.37 0.48 +++++++++++*++++++++ Upper HB2 GLN 16 - HN LEU 17 3.70 2 0.03 0.26 * + Upper HN GLN 16 - HB3 GLN 16 3.05 4 0.12 0.46 + * ++ Upper HA GLU- 56 - HB3 GLU- 56 2.40 19 0.59 0.65 ++++++++++++* ++++++ Upper HB3 PRO 52 - HN LYS+ 55 3.89 5 0.09 0.39 + ++ +* Upper HB3 PRO 52 - HN ARG+ 53 3.61 11 0.28 0.54 + ++++ ++ ++ *+ Upper HB3 PRO 52 - HN GLU- 54 3.73 20 0.58 0.89 ++++++++++*+++++++++ Upper HB2 GLU- 18 - HA VAL 94 2.96 2 0.05 0.51 + * Upper HB2 LEU 17 - HG LEU 17 2.65 16 0.28 0.37 ++*++++++ +++ +++ + Upper HB3 LEU 17 - HG LEU 17 2.65 4 0.10 0.34 + + + * Upper HA GLU- 64 - HG2 GLU- 64 3.27 1 0.03 0.55 * Upper HA GLU- 64 - HG3 GLU- 64 3.27 2 0.09 0.46 + * Upper HN GLU- 45 - HG3 GLU- 45 3.18 4 0.15 0.58 * ++ + Upper HA GLU- 18 - HG3 GLU- 18 3.18 2 0.07 0.26 + * Upper HA GLU- 45 - HG2 GLU- 45 3.33 1 0.03 0.51 * Upper HB ILE 101 - HG12 ILE 101 2.71 1 0.03 0.26 * Upper HA ILE 68 - HG12 ILE 68 3.27 1 0.02 0.42 * Upper HN LEU 43 - HG LEU 43 3.11 6 0.15 0.59 + + + *++ Upper HA VAL 40 - HG LEU 43 3.39 3 0.06 0.47 * ++ Upper HA ILE 100 - HG13 ILE 100 3.30 6 0.07 0.25 + ++ + +* Upper HN ILE 68 - HG12 ILE 68 3.52 1 0.06 0.48 * Upper HG LEU 17 - HN GLU- 18 3.73 3 0.06 0.24 + + * Upper HA ALA 42 - HG2 GLU- 45 3.42 1 0.11 0.23 * Upper HA GLU- 45 - HG3 GLU- 45 3.33 5 0.16 0.33 * + ++ + Upper HB3 LYS+ 20 - HD2 PRO 31 5.08 17 0.25 0.39 +++ ++++* + ++++++++ Upper HA ILE 48 - HG13 ILE 48 3.58 1 0.03 0.23 * Upper HB ILE 101 - HG13 ILE 101 2.71 15 0.19 0.32 +++ ++ +* + + ++++++ Upper HN GLU- 18 - HG2 GLU- 18 3.45 9 0.19 0.30 + * +++ + ++ + Upper HD1 TRP 51 - HB2 PRO 59 4.94 2 0.04 0.26 * + Upper HD1 TRP 51 - HB3 PRO 59 4.94 1 0.03 0.54 * Upper QG2 ILE 48 - HN SER 49 3.86 1 0.05 0.21 * Upper QG2 ILE 48 - HB THR 61 3.64 18 0.33 0.63 ++++++++ +++++*++++ Upper QD1 ILE 29 - HD2 PRO 52 4.92 1 0.01 0.21 * Upper HA GLU- 45 - QD1 ILE 48 3.43 4 0.12 0.55 + ++ * Upper QD1 ILE 48 - HB VAL 62 4.05 1 0.02 0.38 * Upper HZ3 TRP 51 - QD1 ILE 101 4.30 1 0.08 0.61 * Upper QG2 VAL 40 - HB2 LEU 43 5.70 2 0.04 0.26 + * Upper QD1 ILE 48 - HA VAL 62 3.71 1 0.01 0.24 * Upper HA ILE 48 - QD1 ILE 48 3.43 6 0.12 0.40 + + + +*+ Upper QD1 ILE 48 - HN SER 49 4.76 7 0.13 0.38 * + ++++ + Upper QD1 ILE 29 - HH2 TRP 51 4.88 3 0.15 0.74 + + * Upper HA LEU 43 - QD2 LEU 43 3.83 2 0.04 0.22 * + Upper HA ILE 100 - QG2 ILE 101 4.42 20 0.35 0.48 ++++++++*+++++++++++ Upper QD1 ILE 29 - HD3 PRO 52 4.92 1 0.04 0.20 * Upper HN GLN 102 - HN ALA 103 4.17 6 0.16 0.25 *+ + ++ + Upper HB VAL 94 - HN THR 95 4.11 1 0.03 0.34 * Upper HN LYS+ 20 - HA THR 96 3.21 2 0.10 0.23 * + Upper HN ALA 33 - HN PHE 34 4.23 13 0.20 0.25 +++ +++ +++ ++ + * Upper HA GLU- 18 - HN ILE 19 3.39 2 0.02 0.23 + * Upper HB2 GLU- 18 - HN ILE 19 4.07 12 0.19 0.27 ++++ + + ++ + *+ + Upper HA ILE 48 - HN TRP 51 4.11 15 0.31 0.62 ++++++ + ++++ ++ +* Upper HN GLU- 18 - HB3 GLU- 18 3.21 5 0.24 0.79 + + *++ Upper HN GLU- 18 - HB2 GLU- 18 3.21 2 0.04 0.38 + * Upper HB3 LEU 17 - HN GLU- 18 3.42 12 0.43 0.82 ++++ +++ ++ + + * Upper HA LYS+ 55 - HN GLU- 56 3.02 13 0.33 0.61 ++++++ + +++ ++* Upper HN GLU- 56 - HA GLU- 56 2.40 19 0.41 0.51 +++++++++++++++++* + Upper HB2 PRO 52 - HN ARG+ 53 3.61 3 0.07 0.28 ++ * Upper HN ALA 93 - HN VAL 94 3.76 20 0.47 0.57 +++++++++++++++++++* Upper HN PHE 21 - HB3 PHE 21 3.27 7 0.17 0.29 + + + +* + + Upper HN VAL 40 - HB VAL 40 2.77 20 0.64 0.67 ++++++++++++*+++++++ Upper HA LYS+ 20 - HN LYS+ 32 3.83 2 0.08 0.30 + * Upper HA GLU- 109 - HN LYS+ 110 2.71 20 0.43 0.47 +*++++++++++++++++++ Upper HN PHE 34 - HB3 PHE 34 3.24 10 0.22 0.34 + +* + ++ + + + + Upper HN ILE 19 - HN PHE 34 3.52 10 0.23 0.56 + + ++ ++++* + Upper HN GLN 16 - HB2 GLN 16 3.05 2 0.05 0.46 + * Upper HN GLU- 45 - HB2 GLU- 45 3.05 1 0.02 0.44 * Upper HA VAL 87 - HN SER 88 3.30 4 0.05 0.22 * + + + Upper HA SER 27 - HN ASP- 28 2.40 4 0.09 0.60 + * + + Upper HN ASP- 28 - HB2 ASP- 28 3.18 7 0.19 0.32 + *+ + + ++ Upper HB2 ASP- 36 - HN ALA 37 3.52 3 0.10 0.49 + * + Upper HN ASP- 36 - HN ALA 37 3.83 9 0.34 0.83 + ++ + ++ * + + Upper HB3 ASP- 36 - HN ALA 37 3.52 2 0.09 0.35 * + Upper HN ALA 37 - HA THR 38 4.54 16 0.35 0.71 ++++ + ++++ ++++* ++ Upper HN GLU- 54 - HA GLU- 54 2.52 20 0.37 0.40 +++++++++++*++++++++ Upper HA ARG+ 53 - HN GLU- 54 2.71 20 0.85 0.92 +++++++++++++++*++++ Upper HN THR 38 - HN THR 39 4.04 20 0.53 0.61 +++++++*++++++++++++ Upper HN VAL 87 - HN SER 88 3.76 1 0.02 0.20 * Upper HN ASN 57 - HA ASN 57 2.40 8 0.21 0.52 ++*+ + + + + Upper HB2 GLU- 56 - HN ASN 57 3.80 13 0.34 0.80 ++++++ + ++ +++* Upper HN ASN 57 - HN GLY 58 3.49 9 0.25 0.58 +*+++ + + + + Upper HB3 GLU- 56 - HN ASN 57 3.80 10 0.20 0.41 ++++ + + + * ++ Upper HN SER 77 - HB3 LYS+ 78 4.29 4 0.13 0.34 + + *+ Upper HA ALA 91 - HN GLY 92 3.02 10 0.20 0.24 + * ++++++ ++ Upper HN LYS+ 60 - HN THR 61 3.08 6 0.12 0.36 ++ + + +* Upper HB3 LYS+ 78 - HN THR 79 3.52 2 0.11 0.59 + * Upper HA VAL 62 - HN GLU- 64 4.60 1 0.02 0.28 * Upper HN LYS+ 55 - HN GLU- 56 3.98 4 0.06 0.40 + +* + Upper HA LYS+ 44 - HN VAL 47 3.11 3 0.11 0.36 +* + Upper HB ILE 19 - HN LYS+ 20 4.07 1 0.05 0.34 * Upper HA VAL 47 - HN GLU- 50 4.20 1 0.02 0.21 * Upper HN ARG+ 22 - HN VAL 99 4.17 1 0.02 0.23 * Upper HN LEU 17 - HB2 LEU 17 2.99 3 0.18 0.86 + + * Upper HA PRO 59 - HN LYS+ 60 2.40 15 0.34 0.45 + ++++*+++ + ++ +++ Upper HN LEU 90 - HN ALA 91 3.73 20 0.54 0.73 ++++++++*+++++++++++ Upper HN VAL 94 - HA VAL 94 2.65 20 0.21 0.29 ++++++++*+++++++++++ Upper HN LEU 23 - HG LEU 23 3.18 2 0.03 0.36 +* Upper HN ILE 101 - HG12 ILE 101 3.98 16 0.50 0.70 ++* ++ ++ +++ ++++++ Upper HN ILE 101 - HG13 ILE 101 3.98 19 0.27 0.41 +++++++++++ *+++++++ Upper HN TRP 51 - HE3 TRP 51 5.22 9 0.18 0.34 *++ + + ++++ Upper HN LYS+ 78 - HG2 LYS+ 78 4.73 2 0.04 0.29 +* Upper HE1 TRP 51 - HN GLY 58 5.25 14 0.33 0.93 +++++ + +++ ++++* Upper HE1 TRP 51 - HA2 GLY 58 5.50 8 0.21 0.71 * ++++ + + + Upper HE1 TRP 51 - HA1 GLY 58 5.50 4 0.08 0.53 + + * + Upper HE1 TRP 51 - HB3 PRO 59 3.83 2 0.09 1.17 * + Upper HE1 TRP 51 - HB2 PRO 59 3.83 17 0.49 1.22 ++++++*+ ++++++ +++ Upper HN ILE 19 - QB ALA 33 4.48 1 0.08 0.25 * Upper HN THR 39 - QB ALA 42 4.02 20 0.48 0.61 +++++++++++++++++*++ Upper QD1 ILE 48 - HN THR 61 4.02 7 0.18 0.61 + + + + + + * Upper HB3 TRP 51 - HE3 TRP 51 3.80 2 0.07 0.36 * + Upper QB GLN 16 - HN PHE 34 4.95 2 0.05 0.54 * + Upper HN GLU- 18 - QB GLU- 18 2.90 2 0.04 0.45 + * Upper QG GLU- 18 - HA LYS+ 32 3.81 3 0.13 0.52 + * + Upper QB LYS+ 20 - HN VAL 94 4.99 19 0.33 0.90 ++ ++++++++++++++*++ Upper HG LEU 43 - QQD LEU 67 5.12 1 0.09 0.22 * Upper HN THR 46 - QB GLU- 50 4.64 15 0.30 0.61 ++ +++++++ + ++ + +* Upper HA THR 46 - QB SER 49 3.28 7 0.17 0.32 +++* + + + Upper QB SER 49 - HN GLU- 50 3.50 13 0.27 0.49 + ++++ + ++* ++++ Upper HN GLU- 50 - QG GLU- 50 3.90 2 0.08 0.27 + * Upper HA TRP 51 - QD PRO 59 3.56 20 0.85 1.29 ++++++++++++*+++++++ Upper HZ2 TRP 51 - QG ARG+ 53 4.37 5 0.16 0.74 + ++ +* Upper QB PRO 52 - HN ARG+ 53 3.27 4 0.09 0.30 + ++ * Upper HN GLU- 56 - QG GLU- 56 3.75 14 0.31 0.43 ++++++ + +*+ ++++ Upper QB GLU- 56 - HN ASN 57 3.60 2 0.06 0.22 * + Upper QG PRO 59 - QD LYS+ 60 4.52 7 0.17 0.47 + *+ +++ + Upper QB LYS+ 63 - HN GLU- 64 3.87 1 0.02 0.25 * Upper HA LYS+ 78 - QB ASP- 82 4.06 4 0.11 0.24 ++ +* Upper QG LYS+ 78 - HB THR 79 4.06 7 0.18 0.34 + + + ++ + * Upper QG LYS+ 78 - QG2 THR 79 4.31 1 0.04 0.23 * Upper QB LEU 90 - HN ALA 91 3.68 1 0.02 0.22 * Upper HA ILE 101 - QB GLN 102 3.99 1 0.05 0.24 * Upper QB GLU- 107 - HN LYS+ 108 3.59 1 0.02 0.32 * Upper HN GLU- 109 - QG GLU- 109 3.65 1 0.01 0.24 * Angle PSI LEU 17 116.00 146.00 18 7.00 10.22 ++++++++++++++*++ + Angle PHI ILE 19 239.00 273.00 2 2.82 5.86 + * Angle PSI ILE 19 124.00 144.00 1 0.57 6.33 * Angle PSI THR 38 113.00 153.00 19 7.00 10.94 +++++++++++ ++++++*+ Angle PHI SER 41 281.00 301.00 20 30.08 31.71 ++*+++++++++++++++++ Angle PHI ALA 42 282.00 302.00 20 33.44 38.53 ++++++*+++++++++++++ Angle PHI LEU 43 283.00 303.00 11 5.20 9.02 + + *++ ++++ ++ Angle PHI ILE 48 291.00 311.00 3 0.97 7.03 + * + Angle PHI TRP 51 251.00 281.00 3 2.73 6.19 + * + Angle PSI TRP 51 110.00 138.00 6 4.05 15.14 + +* ++ + Angle PHI ARG+ 53 285.00 305.00 9 6.53 14.33 + + ++ +*+ + + Angle PSI ARG+ 53 314.00 334.00 1 1.48 6.35 * Angle PHI GLU- 54 256.00 286.00 14 10.22 22.21 ++++++ + +++ +++* Angle PHI THR 61 232.00 276.00 13 5.95 13.20 +++++++ ++*++ + Angle PSI THR 61 147.00 175.00 3 2.39 6.69 + +* Angle PHI VAL 62 289.00 309.00 1 1.34 9.57 * Angle PSI LEU 90 119.00 151.00 19 8.17 9.71 ++++++++ +++++*+++++ Angle PSI GLY 92 349.00 11.00 1 1.84 9.80 * Angle PHI ALA 93 251.00 297.00 1 1.36 12.51 * Angle PSI ALA 93 109.00 151.00 1 1.66 12.30 * Angle PHI VAL 94 245.00 279.00 5 4.39 10.36 + * +++ 174 violated distance constraints. 21 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 1.87 +/- 0.61 A (1.13..3.51 A) Average heavy atom RMSD to mean : 2.46 +/- 0.60 A (1.78..4.06 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 10..108.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 2.06 2.49 2.46 1.84 2.12 2.62 1.96 3.78 2.25 1.63 1.57 2.51 2.67 2.23 2.29 1.75 3.10 2.01 3.63 1.35 2 3.04 2.36 2.62 1.95 2.40 2.77 2.21 4.14 2.86 1.98 1.93 2.43 2.55 2.71 2.19 2.07 3.29 2.54 4.31 1.72 3 3.13 3.40 2.56 2.02 1.84 2.96 2.34 4.22 3.08 2.20 2.13 2.87 2.65 2.89 1.78 2.59 2.86 2.31 4.82 1.88 4 3.26 3.55 3.44 2.10 2.29 2.35 2.05 3.86 2.98 2.00 2.22 2.02 2.81 2.97 2.35 2.45 3.07 2.39 4.15 1.73 5 2.46 2.89 2.80 3.04 1.57 2.57 1.90 3.91 2.78 1.92 1.56 2.17 2.17 2.52 1.99 2.08 3.35 1.88 4.55 1.41 6 2.75 3.25 2.74 3.20 2.37 2.73 2.31 4.17 2.82 2.14 1.84 2.21 2.33 2.72 2.24 2.39 3.03 2.22 4.48 1.63 7 3.63 3.97 4.01 3.42 3.70 3.96 2.65 3.78 1.77 2.42 2.66 2.74 2.29 2.17 3.03 2.46 3.64 2.87 3.60 1.88 8 2.73 3.15 3.21 3.17 2.65 3.09 3.75 3.94 2.87 1.76 1.83 2.36 2.68 2.75 1.81 2.12 2.77 1.81 4.06 1.47 9 4.48 4.93 4.95 4.62 4.58 4.93 4.27 4.75 3.48 3.35 3.88 4.26 3.38 3.50 3.86 3.59 4.39 4.04 4.71 3.28 10 3.13 3.90 4.13 3.88 3.68 3.78 2.58 3.64 4.06 2.48 2.47 3.05 2.23 1.78 3.15 2.28 3.83 2.98 3.28 1.91 11 2.30 2.87 2.81 3.08 2.62 2.88 3.54 2.83 4.08 3.55 1.88 2.00 2.49 2.56 1.82 1.85 2.59 2.17 3.76 1.13 12 2.27 2.96 2.96 3.14 2.29 2.51 3.81 2.76 4.51 3.40 2.63 2.49 2.22 2.54 1.72 1.99 3.00 1.64 3.88 1.25 13 3.18 3.43 3.79 2.96 3.00 2.91 3.95 3.16 4.97 4.02 2.86 3.42 3.07 3.09 2.76 2.57 3.26 2.73 4.21 1.96 14 3.38 3.71 3.62 3.84 2.98 3.06 3.24 3.58 4.00 3.07 3.36 2.88 4.02 2.30 2.65 2.44 3.57 2.73 4.13 1.83 15 3.16 3.79 3.74 3.92 3.50 3.75 3.13 3.53 4.14 2.89 3.57 3.53 4.04 3.20 3.10 2.07 3.89 3.00 3.77 1.92 16 3.06 3.10 2.48 3.45 2.69 3.04 4.22 2.67 4.75 4.17 2.65 2.54 3.70 3.63 4.10 2.55 2.41 2.06 4.43 1.66 17 2.73 3.10 3.30 3.31 2.86 3.32 3.56 2.97 4.28 3.39 2.73 2.74 3.58 3.33 3.17 3.27 3.45 2.43 3.93 1.51 18 3.75 4.04 3.71 4.07 4.01 3.65 4.74 3.57 5.33 4.78 3.29 3.74 4.04 4.33 4.76 3.42 4.21 3.01 4.12 2.60 19 2.55 3.31 3.15 3.24 2.55 2.93 3.83 2.54 4.71 3.66 2.92 2.29 3.40 3.45 3.78 2.73 3.23 3.79 4.19 1.71 20 4.51 5.08 5.60 4.85 5.33 5.25 4.51 4.89 5.20 4.11 4.72 4.71 5.08 4.90 4.49 5.34 4.76 4.82 4.79 3.51 mean 1.81 2.44 2.44 2.41 1.91 2.17 2.72 2.07 3.73 2.58 1.78 1.80 2.58 2.42 2.60 2.30 2.14 3.15 2.10 4.06 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.37 +/- 0.61 A (1.57..3.78 A) (heavy): 3.13 +/- 0.63 A (2.27..4.51 A) Structure 2 (bb ): 2.60 +/- 0.67 A (1.93..4.31 A) (heavy): 3.55 +/- 0.63 A (2.87..5.08 A) Structure 3 (bb ): 2.68 +/- 0.75 A (1.78..4.82 A) (heavy): 3.52 +/- 0.77 A (2.48..5.60 A) Structure 4 (bb ): 2.62 +/- 0.59 A (2.00..4.15 A) (heavy): 3.55 +/- 0.53 A (2.96..4.85 A) Structure 5 (bb ): 2.36 +/- 0.79 A (1.56..4.55 A) (heavy): 3.16 +/- 0.80 A (2.29..5.33 A) Structure 6 (bb ): 2.52 +/- 0.73 A (1.57..4.48 A) (heavy): 3.34 +/- 0.75 A (2.37..5.25 A) Structure 7 (bb ): 2.74 +/- 0.51 A (1.77..3.78 A) (heavy): 3.78 +/- 0.50 A (2.58..4.74 A) Structure 8 (bb ): 2.43 +/- 0.66 A (1.76..4.06 A) (heavy): 3.30 +/- 0.65 A (2.54..4.89 A) Structure 9 (bb ): 3.91 +/- 0.36 A (3.35..4.71 A) (heavy): 4.61 +/- 0.39 A (4.00..5.33 A) Structure 10 (bb ): 2.76 +/- 0.54 A (1.77..3.83 A) (heavy): 3.67 +/- 0.52 A (2.58..4.78 A) Structure 11 (bb ): 2.26 +/- 0.54 A (1.63..3.76 A) (heavy): 3.12 +/- 0.58 A (2.30..4.72 A) Structure 12 (bb ): 2.29 +/- 0.69 A (1.56..3.88 A) (heavy): 3.11 +/- 0.71 A (2.27..4.71 A) Structure 13 (bb ): 2.78 +/- 0.63 A (2.00..4.26 A) (heavy): 3.66 +/- 0.63 A (2.86..5.08 A) Structure 14 (bb ): 2.70 +/- 0.51 A (2.17..4.13 A) (heavy): 3.56 +/- 0.50 A (2.88..4.90 A) Structure 15 (bb ): 2.77 +/- 0.56 A (1.78..3.89 A) (heavy): 3.69 +/- 0.48 A (2.89..4.76 A) Structure 16 (bb ): 2.54 +/- 0.72 A (1.72..4.43 A) (heavy): 3.42 +/- 0.80 A (2.48..5.34 A) Structure 17 (bb ): 2.48 +/- 0.59 A (1.75..3.93 A) (heavy): 3.36 +/- 0.54 A (2.73..4.76 A) Structure 18 (bb ): 3.30 +/- 0.52 A (2.41..4.39 A) (heavy): 4.11 +/- 0.55 A (3.29..5.33 A) Structure 19 (bb ): 2.58 +/- 0.68 A (1.64..4.19 A) (heavy): 3.31 +/- 0.69 A (2.29..4.79 A) Structure 20 (bb ): 4.11 +/- 0.40 A (3.28..4.82 A) (heavy): 4.89 +/- 0.36 A (4.11..5.60 A) Mean structure (bb ): 1.87 +/- 0.61 A (1.13..3.51 A) (heavy): 2.46 +/- 0.60 A (1.78..4.06 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 4.78 5.59 0.00 0.00 11 ALA : 4.06 4.27 0.69 1.31 12 GLU- : 3.62 4.74 0.67 2.50 13 VAL : 3.69 4.64 1.07 2.36 14 HIS+ : 3.30 4.76 1.00 2.67 15 ASN : 2.24 3.20 0.81 2.37 16 GLN : 1.80 2.75 0.25 1.48 17 LEU : 1.41 2.10 0.21 1.13 18 GLU- : 0.77 1.28 0.24 1.34 19 ILE : 0.56 0.70 0.10 0.40 20 LYS+ : 0.48 0.88 0.08 0.70 21 PHE : 0.47 1.08 0.07 0.81 22 ARG+ : 0.55 1.41 0.08 1.15 23 LEU : 0.85 1.12 0.11 0.60 24 THR : 1.18 1.56 0.16 0.68 25 ASP- : 1.57 2.43 0.20 1.30 26 GLY : 1.76 1.93 0.52 0.90 27 SER : 1.29 1.31 0.37 0.66 28 ASP- : 1.02 1.31 0.07 0.58 29 ILE : 0.94 0.93 0.09 0.18 30 GLY : 1.09 1.10 0.10 0.19 31 PRO : 0.95 0.98 0.07 0.10 32 LYS+ : 0.92 1.31 0.07 0.73 33 ALA : 0.93 0.98 0.08 0.09 34 PHE : 1.03 1.37 0.13 0.73 35 PRO : 1.33 1.46 0.10 0.19 36 ASP- : 1.47 2.25 0.43 1.54 37 ALA : 1.45 1.55 0.38 0.53 38 THR : 1.35 1.40 0.12 0.32 39 THR : 1.22 1.39 0.11 0.52 40 VAL : 1.12 1.21 0.04 0.08 41 SER : 1.08 1.25 0.05 0.41 42 ALA : 0.96 0.99 0.04 0.06 43 LEU : 0.98 1.44 0.06 0.96 44 LYS+ : 0.85 1.69 0.05 1.28 45 GLU- : 1.00 1.38 0.06 0.72 46 THR : 1.28 1.56 0.07 0.43 47 VAL : 1.00 1.02 0.07 0.26 48 ILE : 1.25 1.39 0.10 0.48 49 SER : 1.62 2.07 0.19 0.84 50 GLU- : 1.57 1.90 0.20 0.89 51 TRP : 1.02 1.20 0.11 0.96 52 PRO : 1.48 1.51 0.11 0.16 53 ARG+ : 2.08 2.94 0.12 1.43 54 GLU- : 2.45 3.70 0.39 1.51 55 LYS+ : 1.67 2.99 0.83 2.32 56 GLU- : 2.79 4.23 0.78 2.47 57 ASN : 3.56 4.55 0.79 1.80 58 GLY : 2.43 2.41 0.70 0.70 59 PRO : 1.62 1.67 0.20 0.36 60 LYS+ : 1.75 2.26 0.29 0.95 61 THR : 1.46 1.57 0.11 0.32 62 VAL : 1.55 1.81 0.14 0.39 63 LYS+ : 1.67 2.69 0.19 1.72 64 GLU- : 1.24 1.74 0.21 1.11 65 VAL : 1.05 1.31 0.19 0.50 66 LYS+ : 0.79 1.35 0.12 0.95 67 LEU : 0.76 1.34 0.08 1.06 68 ILE : 0.71 0.75 0.07 0.21 69 SER : 0.95 1.04 0.06 0.17 70 ALA : 1.09 1.14 0.03 0.05 71 GLY : 0.99 1.00 0.02 0.04 72 LYS+ : 0.93 1.55 0.05 0.93 73 VAL : 0.86 1.10 0.05 0.56 74 LEU : 0.92 1.16 0.19 0.51 75 GLU- : 1.27 2.08 0.40 1.33 76 ASN : 1.93 2.91 0.46 1.28 77 SER : 1.78 2.22 0.45 0.85 78 LYS+ : 1.42 2.17 0.27 1.23 79 THR : 1.41 1.63 0.12 0.23 80 VAL : 1.51 1.81 0.12 0.52 81 LYS+ : 1.74 2.37 0.13 0.79 82 ASP- : 1.74 2.17 0.18 0.72 83 TYR : 1.69 2.85 0.22 2.06 84 ARG+ : 1.56 3.26 0.38 2.83 85 SER : 1.90 2.30 0.34 0.85 86 PRO : 2.69 3.15 0.47 0.91 87 VAL : 2.80 3.28 0.69 1.35 88 SER : 2.10 2.60 0.61 1.27 89 ASN : 2.02 2.90 0.54 1.59 90 LEU : 1.70 2.13 0.16 0.98 91 ALA : 1.46 1.56 0.16 0.23 92 GLY : 1.26 1.32 0.14 0.19 93 ALA : 1.11 1.13 0.08 0.13 94 VAL : 0.78 0.94 0.06 0.43 95 THR : 0.63 0.75 0.04 0.18 96 THR : 0.64 0.88 0.06 0.40 97 MET : 0.58 1.20 0.10 0.93 98 HIS+ : 0.55 1.37 0.07 1.19 99 VAL : 0.56 0.70 0.06 0.21 100 ILE : 0.59 0.82 0.08 0.39 101 ILE : 0.70 0.92 0.06 0.37 102 GLN : 0.89 1.65 0.11 1.26 103 ALA : 1.13 1.28 0.20 0.37 104 PRO : 1.75 2.15 0.38 0.62 105 VAL : 1.86 2.26 0.18 0.71 106 THR : 2.43 2.75 0.18 0.67 107 GLU- : 3.04 4.00 0.56 1.55 108 LYS+ : 3.29 4.43 0.67 2.03 109 GLU- : 3.79 5.22 1.15 2.89 110 LYS+ : 2.94 4.19 0.66 2.44 111 LYS+ : 2.62 2.98 0.43 1.50 112 PRO : 2.58 2.55 0.35 0.56 113 LYS+ : 3.66 4.75 0.50 1.85 114 GLY : 4.50 4.61 0.77 1.07 115 ASP- : 4.88 5.42 0.83 2.36 116 PRO : 5.78 6.08 0.91 1.59 117 LYS+ : 6.50 7.40 0.61 1.57 118 MET : 7.24 8.15 0.74 2.09 119 ASN : 6.55 7.05 0.63 2.08 120 LYS+ : 5.40 6.56 0.67 2.74 121 CYS : 4.10 4.21 0.58 1.13 122 VAL : 3.63 3.89 0.33 1.00 123 CYS : 4.28 4.66 0.44 1.01 124 SER : 5.69 5.90 0.39 0.80 125 VAL : 7.46 7.98 0.43 1.16 126 MET : 8.65 9.22 0.00 0.00