Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.76 40 11.9 0.49 0 5.3 0.20 1 52.3 5.29 2 3.99 45 12.7 0.51 0 7.5 0.20 1 54.8 5.23 3 4.29 50 13.5 0.47 1 6.5 0.21 1 56.4 6.14 4 4.50 46 12.5 0.50 2 7.6 0.21 3 51.4 6.58 5 4.85 45 13.1 0.66 3 8.3 0.26 1 48.5 5.17 6 4.95 46 12.8 0.58 2 9.0 0.20 3 79.4 7.96 7 5.14 55 15.3 0.48 2 8.9 0.28 2 69.0 6.52 8 5.16 47 13.8 0.52 0 8.9 0.20 3 70.6 7.90 9 5.27 43 12.8 0.55 5 8.3 0.28 2 55.4 7.77 10 5.62 51 15.5 0.62 2 8.3 0.25 0 60.0 4.79 11 5.65 57 16.4 0.72 1 7.3 0.24 2 59.4 6.34 12 5.86 54 15.4 0.48 3 9.4 0.34 3 72.5 7.16 13 5.94 50 14.9 0.59 3 10.4 0.25 4 63.5 7.11 14 5.96 56 15.9 0.52 3 9.6 0.26 3 86.7 6.68 15 6.04 53 15.0 0.57 3 9.5 0.30 3 79.9 8.69 16 6.09 60 15.2 0.73 3 10.5 0.28 4 84.4 6.67 17 6.09 58 15.5 0.53 4 10.4 0.25 2 59.0 6.96 18 6.11 49 13.7 0.54 6 11.5 0.33 2 61.5 6.42 19 6.24 52 15.4 0.68 3 10.4 0.25 3 84.1 6.92 20 6.41 60 16.4 0.46 1 10.8 0.22 3 80.8 7.22 Ave 5.40 51 14.4 0.56 2 8.9 0.25 2 66.5 6.68 +/- 0.77 6 1.4 0.08 2 1.5 0.04 1 12.1 0.99 Min 3.76 40 11.9 0.46 0 5.3 0.20 0 48.5 4.79 Max 6.41 60 16.4 0.73 6 11.5 0.34 4 86.7 8.69 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 73 - HN LEU 74 2.83 2 0.05 0.72 * + Upper HA ARG+ 53 - HN GLU- 54 3.24 20 0.33 0.39 +++++++++++*++++++++ Upper HN LYS+ 108 - HA LYS+ 108 2.59 4 0.11 0.35 + + * + Upper HA ALA 70 - HN GLY 71 2.83 7 0.08 0.29 + + * ++ + + Upper HN ASP- 28 - HB3 ASP- 28 3.42 5 0.05 0.19 + +* ++ Upper HN VAL 87 - HB VAL 87 3.11 2 0.05 0.66 * + Upper HN LYS+ 55 - HB3 LYS+ 55 3.64 1 0.02 0.20 * Upper HN ARG+ 84 - HB2 ARG+ 84 3.11 6 0.13 0.51 + +*+ + + Upper HN VAL 40 - HB VAL 40 3.27 1 0.01 0.19 * Upper HN THR 96 - HB THR 96 3.02 1 0.02 0.20 * Upper HN GLU- 18 - HB3 GLU- 18 3.89 7 0.07 0.21 +++ + +* + Upper HB3 HIS+ 98 - HN VAL 99 4.04 1 0.01 0.12 * Upper HB THR 38 - HN THR 39 3.83 11 0.13 0.32 + ++ +++ + ++* + Upper HB2 LYS+ 78 - HN THR 79 3.49 2 0.03 0.33 + * Upper HN TYR 83 - HB3 TYR 83 3.55 8 0.09 0.37 ++ + + + *+ + Upper HN ASP- 36 - HB3 ASP- 36 3.67 2 0.03 0.15 + * Upper HN ASP- 36 - HB2 ASP- 36 3.67 4 0.06 0.32 + + +* Upper HB2 ASP- 36 - HN ALA 37 3.39 6 0.07 0.29 + ++ +*+ Upper HB3 ASP- 36 - HN ALA 37 3.39 5 0.05 0.26 + + * ++ Upper HN ASP- 28 - HB2 ASP- 28 3.42 7 0.06 0.20 + + ++ ++* Upper HB2 LEU 17 - HN GLU- 18 3.83 6 0.06 0.29 ++ + * + + Upper HA ASN 89 - HB3 PRO 104 4.26 7 0.10 0.41 + *+ +++ + Upper HB3 GLU- 18 - HG LEU 74 3.52 1 0.02 0.34 * Upper HA ASN 89 - HG3 PRO 104 3.70 1 0.01 0.11 * Upper HA ASN 89 - HG LEU 90 4.23 4 0.05 0.22 + *+ + Upper HB2 GLU- 18 - HG LEU 74 3.52 9 0.11 0.33 ++ +++ + + + * Upper HG3 GLU- 18 - HG LEU 74 4.17 3 0.03 0.23 * + + Upper HN ILE 68 - HG12 ILE 68 4.69 1 0.01 0.10 * Upper HG LEU 17 - HN GLU- 18 4.97 7 0.06 0.25 +* ++ + ++ Upper HA ASN 89 - HB2 PRO 104 4.26 3 0.03 0.33 * + + Upper HG2 GLU- 18 - HG LEU 74 4.17 1 0.01 0.19 * Upper HA ASN 89 - HD2 PRO 104 2.40 12 0.11 0.29 + ++* + ++ +++++ Upper HN ARG+ 84 - QB ALA 103 3.74 5 0.07 0.29 +* + + + Upper HA VAL 73 - QG1 VAL 94 4.42 3 0.03 0.15 + *+ Upper HN LEU 17 - QB ALA 33 5.41 3 0.03 0.16 + + * Upper HA LYS+ 81 - QB ALA 103 4.76 2 0.04 0.27 + * Upper QD1 ILE 101 - HA GLN 102 4.42 1 0.01 0.21 * Upper HB3 GLU- 18 - QG1 VAL 94 6.32 1 0.01 0.12 * Upper HB VAL 47 - QG2 ILE 48 5.16 5 0.09 0.29 + + + * + Upper QD1 LEU 23 - HA1 GLY 58 7.81 1 0.02 0.10 * Upper HN VAL 99 - QD1 ILE 100 6.53 1 0.01 0.18 * Upper QB ALA 70 - HN LYS+ 72 6.22 1 0.01 0.10 * Upper HB2 GLU- 18 - QG1 VAL 94 6.32 2 0.03 0.23 + * Upper HA VAL 73 - QG2 VAL 94 4.42 1 0.03 0.41 * Upper QD1 LEU 74 - QE TYR 83 9.12 2 0.03 0.21 * + Upper HN ILE 100 - HB ILE 100 3.45 5 0.09 0.47 + + + +* Upper HN ALA 103 - HA ALA 103 2.46 19 0.31 0.47 +++ +++++++++++++*++ Upper HA ASN 89 - HN ALA 103 4.11 4 0.05 0.33 +*+ + Upper HA THR 96 - HN MET 97 2.93 1 0.01 0.12 * Upper HN THR 95 - HB THR 95 3.05 3 0.04 0.27 + + * Upper HN ALA 33 - HN PHE 34 3.95 20 0.39 0.54 ++++++++*+++++++++++ Upper HA ASN 15 - HN LEU 17 3.08 13 0.12 0.28 +++ ++++++*+ ++ Upper HA ILE 48 - HN TRP 51 3.83 10 0.10 0.43 + + + *++++++ Upper HN LEU 17 - HN GLU- 18 4.07 18 0.32 0.55 +++++ ++*++++++++++ Upper HN ALA 11 - HA ALA 11 2.62 3 0.05 0.16 * ++ Upper HB3 LEU 17 - HN GLU- 18 3.83 6 0.07 0.32 + + + + * + Upper HA GLN 16 - HN LEU 17 3.02 20 0.36 0.45 +++++*++++++++++++++ Upper HB2 GLN 16 - HN LEU 17 3.45 3 0.07 0.25 + + * Upper HN LEU 17 - HB2 LEU 17 3.49 4 0.04 0.16 + * ++ Upper HN LEU 17 - HB3 LEU 17 3.49 6 0.09 0.32 + + + + *+ Upper HA LYS+ 72 - HN VAL 73 2.68 2 0.04 0.30 * + Upper HA LYS+ 55 - HN GLU- 56 2.80 8 0.09 0.40 + *++ + + ++ Upper HN THR 39 - HN ALA 42 3.98 1 0.01 0.10 * Upper HA LYS+ 66 - HN LEU 67 2.87 10 0.12 0.48 ++ + +++ + +* + Upper HN LYS+ 78 - HB3 LYS+ 78 3.33 2 0.02 0.26 * + Upper HN GLU- 75 - HA GLU- 75 2.59 8 0.09 0.32 + + + *+ + ++ Upper HA GLU- 54 - HN LYS+ 55 3.39 5 0.04 0.16 + + +*+ Upper HN LYS+ 72 - HB3 LYS+ 72 3.18 7 0.09 0.45 + + + ++ + * Upper HN LYS+ 72 - HB2 LYS+ 72 3.18 11 0.18 0.38 +++ + +* + + +++ Upper HA LEU 67 - HN ILE 68 2.93 4 0.05 0.38 *+ ++ Upper HN ASN 89 - HN LEU 90 3.33 8 0.08 0.26 +++ + + +* + Upper HN VAL 94 - HA VAL 94 2.49 18 0.20 0.39 +++++ ++++++++++* ++ Upper HA HIS+ 98 - HN VAL 99 3.02 1 0.02 0.22 * Upper HB2 HIS+ 98 - HN VAL 99 4.04 2 0.03 0.26 * + Upper HN VAL 99 - HB VAL 99 3.70 1 0.01 0.11 * Upper HN VAL 105 - HB VAL 105 2.96 5 0.06 0.30 + + + + * Upper HB3 PRO 104 - HN VAL 105 3.86 1 0.01 0.11 * Upper HN ARG+ 84 - HB3 ARG+ 84 3.11 14 0.24 0.42 +++ +++* ++++ +++ Upper HB2 ARG+ 84 - HN SER 85 4.17 3 0.05 0.28 * + + Upper HA VAL 40 - HN LEU 43 3.52 5 0.06 0.21 + + + + * Upper HN GLU- 12 - HA GLU- 12 2.56 6 0.08 0.17 + ++ *+ + Upper HA ASN 15 - HN GLN 16 3.36 6 0.06 0.23 ++ + ++ * Upper HN ASN 15 - HN GLN 16 3.27 2 0.02 0.15 + * Upper HN HIS+ 14 - HA ASN 15 3.49 20 0.22 0.46 ++*+++++++++++++++++ Upper HB2 HIS+ 14 - HN ASN 15 3.86 1 0.01 0.17 * Upper HB3 HIS+ 14 - HN ASN 15 3.86 1 0.01 0.16 * Upper HN VAL 80 - HB VAL 80 3.08 5 0.10 0.44 * + ++ + Upper HB VAL 105 - HN THR 106 3.83 5 0.10 0.38 + + *++ Upper HB VAL 80 - HN LYS+ 81 3.27 3 0.05 0.31 + +* Upper HA GLU- 64 - HN VAL 65 3.36 15 0.15 0.28 ++++++ +*++ +++++ Upper HN SER 88 - HA ASN 89 3.86 15 0.20 0.34 +++ * ++ + ++++ ++++ Upper HA PRO 59 - HN LYS+ 60 2.74 1 0.02 0.40 * Upper HB2 LEU 23 - HN ASP- 25 3.70 1 0.03 0.48 * Upper HB3 LEU 23 - HN ASP- 25 3.70 1 0.02 0.39 * Upper HN THR 39 - HB THR 39 2.65 2 0.02 0.20 * + Upper HA SER 27 - HN ASP- 28 3.49 8 0.06 0.16 + + +++ ++* Upper HN ASP- 36 - HN ALA 37 3.55 4 0.10 0.52 * + ++ Upper HN ALA 37 - HB THR 38 4.23 10 0.11 0.36 + ++ *+ + +++ + Upper HA PRO 86 - HN VAL 87 3.05 12 0.25 0.49 +++ ++ +++++* + Upper HN VAL 87 - HN SER 88 3.49 6 0.05 0.18 + + + + * + Upper HN TYR 83 - HN ARG+ 84 2.90 8 0.07 0.20 ++ +*+ + ++ Upper HN TYR 83 - HB2 TYR 83 3.55 2 0.02 0.15 + * Upper HN LYS+ 63 - HN GLU- 64 3.24 2 0.05 0.19 * + Upper HN GLU- 64 - HN VAL 65 3.05 13 0.14 0.36 +++ ++ ++ +++++* Upper HB VAL 40 - HN SER 41 3.52 1 0.01 0.19 * Upper HN ASN 57 - HA ASN 57 2.77 2 0.06 0.15 + * Upper HN SER 77 - HN LYS+ 78 3.05 1 0.01 0.13 * Upper HN SER 77 - HB2 LYS+ 78 3.98 5 0.06 0.30 * + + + + Upper HN SER 77 - HB3 LYS+ 78 3.98 9 0.11 0.36 + + + ++*+ ++ Upper HN THR 61 - HB THR 61 3.58 2 0.03 0.15 + * Upper HN THR 79 - HN ASP- 82 3.70 9 0.10 0.26 ++ ++++ + + * Upper HA ASN 57 - HN GLY 58 3.05 6 0.11 0.41 + + + +*+ Upper HN ASN 57 - HN GLY 58 3.24 2 0.03 0.11 * + Upper HN GLY 71 - HN LYS+ 72 3.55 5 0.07 0.41 + + * + + Upper HN ALA 70 - HN GLY 71 3.92 9 0.10 0.68 +++ + + +++ * Upper HB3 LEU 23 - HN THR 24 3.83 1 0.02 0.42 * Upper HB2 LEU 23 - HN THR 24 3.83 2 0.02 0.15 +* Upper HA LEU 67 - HN ILE 100 4.35 18 0.26 0.62 +++ +++++* +++++++++ Upper HN LEU 43 - HN LYS+ 44 2.65 7 0.09 0.13 + ++ +*+ + Upper HN VAL 47 - HN ILE 48 2.43 18 0.14 0.21 +++++*++ ++ ++++++++ Upper HN LYS+ 55 - HN GLU- 56 3.70 4 0.06 0.48 + + * + Upper HN LEU 23 - HG LEU 23 4.20 2 0.03 0.27 * + Upper HN LEU 74 - HG LEU 74 3.30 9 0.12 0.45 + +++ + + + + * Upper HN LYS+ 20 - HG2 LYS+ 20 4.45 1 0.01 0.15 * Upper HN LEU 17 - HG LEU 17 4.29 2 0.03 0.23 + * Upper HN TRP 51 - HE3 TRP 51 3.77 1 0.02 0.39 * Upper HN ALA 42 - HG LEU 43 2.87 20 0.49 0.59 ++++++++++++*+++++++ Upper HN LYS+ 78 - HG3 LYS+ 78 4.23 12 0.09 0.18 ++ + +++ * ++ + ++ Upper HN LYS+ 78 - HG2 LYS+ 78 4.23 19 0.21 0.38 ++++++++ +++++*+++++ Upper HN LYS+ 78 - QE TYR 83 7.63 1 0.01 0.14 * Upper HG LEU 74 - HN GLU- 75 4.23 10 0.13 0.51 + ++ ++*++ + + Upper HG LEU 67 - HN ILE 68 4.29 1 0.01 0.10 * Upper HG LEU 43 - HN GLU- 45 4.26 16 0.17 0.38 + + ++++ +++++++++* Upper HN GLU- 64 - HG3 GLU- 64 3.86 1 0.02 0.31 * Upper HA ILE 48 - HE3 TRP 51 4.56 2 0.04 0.18 * + Upper HA TRP 51 - HE3 TRP 51 4.78 1 0.01 0.12 * Upper QD1 ILE 19 - QD PHE 34 7.46 2 0.02 0.17 + * Upper HZ PHE 34 - QG2 THR 46 4.65 1 0.01 0.10 * Upper QD2 LEU 74 - QE TYR 83 9.12 1 0.01 0.21 * Upper QD2 LEU 74 - QD TYR 83 9.02 1 0.01 0.17 * Upper QG2 ILE 19 - QD PHE 34 9.15 2 0.02 0.17 * + Upper QB GLN 16 - HN LEU 17 3.15 16 0.19 0.38 +++++ ++*+++++ ++ + Upper QB GLN 16 - HN ALA 33 5.11 2 0.03 0.16 + * Upper QB LEU 17 - QB GLU- 18 4.55 6 0.09 0.38 * +++++ Upper QB LEU 17 - HA SER 88 5.20 3 0.04 0.30 * + + Upper QQD LEU 17 - HA ASN 89 5.96 2 0.03 0.15 * + Upper QG GLU- 18 - QB GLN 102 4.15 3 0.05 0.73 + * + Upper QG1 ILE 19 - HA ILE 68 5.20 8 0.09 0.34 ++ + ++ ++* Upper QG1 ILE 19 - QD1 ILE 68 4.52 1 0.02 0.21 * Upper QG1 ILE 19 - HB THR 95 6.07 4 0.05 0.29 + + +* Upper QG1 ILE 19 - QB MET 97 4.89 1 0.01 0.18 * Upper QD1 ILE 19 - QB LYS+ 20 5.52 1 0.01 0.10 * Upper QD1 ILE 19 - QG PRO 31 6.04 2 0.02 0.13 + * Upper QD1 ILE 19 - QB MET 97 4.40 3 0.03 0.28 * + + Upper QD LYS+ 20 - QG1 ILE 100 5.36 2 0.04 0.37 + * Upper QE LYS+ 20 - QG1 ILE 100 5.79 2 0.02 0.16 *+ Upper HZ PHE 21 - QQD LEU 43 6.39 1 0.02 0.10 * Upper QB LEU 23 - HN THR 24 3.44 1 0.01 0.15 * Upper QB LEU 43 - HB ILE 68 4.37 7 0.09 0.42 + ++ + + + * Upper QD2 LEU 43 - HB2 LEU 67 7.37 1 0.01 0.11 * Upper QB LYS+ 44 - HN LEU 67 6.38 1 0.01 0.24 * Upper HN GLU- 45 - QQG VAL 62 6.20 2 0.05 0.40 + * Upper QG1 ILE 48 - QB LYS+ 60 5.05 1 0.03 0.30 * Upper HE1 TRP 51 - QB ARG+ 53 5.02 2 0.04 0.23 * + Upper HN ARG+ 53 - QB GLU- 54 3.90 10 0.11 0.31 +++ ++ + *+++ Upper QB ARG+ 53 - HN LYS+ 55 3.87 20 0.36 0.44 +++++++++++++++++++* Upper QB LYS+ 55 - HN GLU- 56 3.89 11 0.08 0.18 ++ ++ + ++ ++*+ Upper QB LYS+ 55 - HN ASN 57 4.40 1 0.02 0.19 * Upper HN GLU- 56 - QA GLY 58 4.33 5 0.07 0.25 + + * + + Upper HN ASN 57 - QA GLY 58 4.40 1 0.02 0.13 * Upper HD21 ASN 57 - HA2 GLY 58 5.73 1 0.01 0.13 * Upper HD22 ASN 57 - HA2 GLY 58 5.73 2 0.04 0.23 + * Upper QB PRO 59 - HN LYS+ 60 3.93 2 0.01 0.15 + * Upper HN LYS+ 60 - QB LYS+ 66 4.80 2 0.04 0.32 * + Upper HN THR 61 - QG GLU- 64 5.33 1 0.02 0.24 * Upper HN THR 61 - QB LYS+ 66 4.71 1 0.01 0.14 * Upper QG2 THR 61 - QB LYS+ 66 5.52 1 0.01 0.15 * Upper QD LYS+ 63 - HA GLU- 64 3.87 4 0.07 0.55 + + * + Upper QG GLU- 64 - HN VAL 65 4.06 2 0.04 0.42 + * Upper QG1 ILE 68 - QB MET 97 5.95 2 0.03 0.38 * + Upper HN GLY 71 - QQG VAL 94 6.26 1 0.01 0.26 * Upper HN LYS+ 72 - QB LYS+ 72 2.90 3 0.05 0.13 * + + Upper QB LYS+ 72 - HN VAL 94 4.27 2 0.05 0.28 + * Upper QB LEU 74 - QG2 ILE 101 5.05 2 0.02 0.23 * + Upper QB LEU 74 - QD1 ILE 101 5.11 2 0.03 0.26 + * Upper HG LEU 74 - QG1 ILE 100 4.80 5 0.06 0.22 + ++ + * Upper QB GLU- 75 - HN ILE 101 4.64 9 0.11 0.40 + + + + +++* + Upper HB VAL 80 - QD PRO 104 5.48 6 0.07 0.22 + + +* + + Upper HN LYS+ 81 - QG ARG+ 84 3.90 9 0.11 0.39 ++ + +++ + +* Upper HN ASP- 82 - QG ARG+ 84 4.58 1 0.02 0.19 * Upper QB SER 85 - HA ASN 89 4.27 5 0.06 0.27 + + *+ + Upper HN VAL 87 - QB SER 88 3.99 6 0.07 0.41 + +*+ + + Upper HB VAL 87 - QB SER 88 4.40 4 0.06 0.29 * + ++ Upper HN ASN 89 - QB GLN 102 4.37 11 0.12 0.40 ++ ++ ++ + +*+ + Upper HA ASN 89 - QG GLN 102 4.86 4 0.04 0.25 + + + * Upper HA ASN 89 - QB PRO 104 3.57 9 0.11 0.35 ++ + *+ ++ + + Upper HA ASN 89 - QQG VAL 105 6.10 3 0.04 0.21 + * + Upper QB ASN 89 - HN VAL 105 4.92 4 0.04 0.35 +* + + Upper QD1 ILE 101 - QG GLN 102 5.70 1 0.02 0.26 * Upper HA THR 106 - QB GLU- 107 4.06 1 0.02 0.14 * Angle PSI LEU 17 116.00 146.00 2 2.05 8.69 + * Angle PHI ILE 19 239.00 273.00 1 1.25 5.99 * Angle PSI THR 24 313.00 345.00 2 0.86 7.90 * + Angle PSI PHE 34 116.00 164.00 2 1.02 6.22 + * Angle PSI SER 41 309.00 329.00 14 5.63 7.96 ++ *+ + ++++++++ + Angle PSI ALA 42 314.00 334.00 1 2.84 6.38 * Angle PHI VAL 47 286.00 306.00 1 1.63 5.34 * Angle PHI TRP 51 251.00 281.00 8 3.71 7.89 + * +++ +++ Angle PSI ARG+ 53 314.00 334.00 1 2.05 6.52 * Angle PHI VAL 65 225.00 259.00 3 2.78 6.92 + + * Angle PHI LEU 67 223.00 259.00 1 2.50 6.76 * Angle PSI ASN 76 320.00 344.00 2 1.71 6.28 + * Angle PHI LYS+ 81 287.00 307.00 1 0.69 5.58 * Angle PHI LEU 90 254.00 298.00 2 1.72 5.82 * + Angle PHI ILE 101 252.00 274.00 4 2.91 7.32 + * + + Angle PSI GLN 102 122.00 152.00 1 1.21 5.28 * 200 violated distance constraints. 16 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 5.05 +/- 1.17 A (3.63..7.39 A) Average heavy atom RMSD to mean : 5.51 +/- 1.15 A (4.28..7.82 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 3.26 4.22 10.07 3.36 11.04 5.05 3.41 9.56 4.69 8.87 3.77 4.46 5.80 6.88 6.07 6.60 11.02 5.77 10.59 4.57 2 3.94 3.30 10.47 2.88 11.43 4.36 2.21 10.12 4.16 9.47 3.24 3.60 4.97 6.54 5.91 6.30 11.58 5.56 10.62 4.58 3 4.91 4.08 9.75 3.41 10.28 4.28 3.50 9.03 4.49 8.63 4.34 3.70 4.30 5.71 5.48 5.38 10.47 5.35 9.89 3.87 4 10.67 11.16 10.46 9.81 4.27 8.96 10.19 4.14 10.38 4.21 10.61 9.51 9.29 8.59 8.24 7.80 4.18 9.10 4.73 6.56 5 4.22 3.72 4.45 10.51 10.94 4.16 2.49 9.27 3.57 8.83 3.54 3.57 5.32 6.70 6.23 5.91 11.00 5.37 10.49 4.17 6 11.71 12.16 10.89 5.16 11.69 9.81 11.16 4.15 10.93 4.62 11.52 10.51 10.13 8.01 8.14 8.30 2.54 9.56 3.19 7.16 7 5.74 5.23 5.30 9.65 5.29 10.61 4.42 8.61 5.52 7.87 5.24 3.51 5.23 4.79 5.50 4.62 9.99 4.62 9.31 3.62 8 4.04 2.86 4.36 10.85 3.45 11.80 5.21 9.89 3.95 9.18 2.99 3.66 4.81 6.43 5.89 6.32 11.35 5.14 10.44 4.35 9 10.07 10.72 9.54 4.88 9.79 5.28 9.20 10.43 8.97 4.90 10.10 9.28 9.16 8.38 8.00 7.44 3.88 8.92 5.05 6.16 10 5.49 5.13 5.37 10.95 4.28 11.55 6.50 4.93 9.42 9.27 4.20 5.16 5.85 7.48 6.98 7.19 10.75 6.17 10.72 5.00 11 9.64 10.32 9.44 4.84 9.67 5.32 8.68 10.02 5.83 9.93 9.54 8.82 8.40 7.08 7.33 7.22 5.04 7.76 5.40 5.55 12 4.18 3.81 5.04 11.31 4.42 12.29 5.91 3.66 10.62 5.11 10.37 4.82 4.73 7.29 6.54 7.55 11.52 5.85 11.00 5.06 13 5.28 4.55 4.65 10.19 4.60 11.25 4.49 4.62 9.85 6.15 9.61 5.56 5.75 6.07 5.91 4.91 10.74 5.55 9.88 4.16 14 6.60 5.82 5.04 10.07 6.30 10.91 6.08 5.55 9.84 6.70 9.35 5.54 6.67 5.79 5.82 6.90 10.17 5.42 9.64 4.65 15 7.39 7.17 6.34 9.07 7.57 8.47 5.71 7.02 8.90 8.17 7.80 7.89 6.92 6.38 4.75 5.06 8.55 5.14 7.57 4.16 16 6.77 6.58 6.20 8.89 6.98 8.82 6.40 6.54 8.63 7.51 8.07 7.22 6.84 6.40 5.35 5.59 8.61 6.03 7.39 3.93 17 6.98 6.80 5.94 8.32 6.59 8.93 5.54 6.77 7.87 7.74 7.86 7.96 5.75 7.48 5.66 6.32 8.70 6.67 7.90 4.14 18 11.70 12.31 11.02 4.88 11.75 3.58 10.70 12.06 4.82 11.34 5.67 12.25 11.46 10.84 9.01 9.23 9.16 9.70 3.72 7.35 19 6.37 6.34 6.11 9.80 6.23 10.21 5.61 5.86 9.63 6.95 8.57 6.55 6.28 6.11 5.97 6.73 7.46 10.38 9.51 4.45 20 11.17 11.20 10.50 5.46 11.21 4.36 9.94 11.01 6.07 11.27 6.06 11.72 10.56 10.28 7.95 8.00 8.40 4.60 10.07 6.82 mean 4.94 5.03 4.34 7.00 4.73 7.66 4.28 4.75 6.53 5.42 6.12 5.45 4.77 5.15 4.56 4.45 4.49 7.80 4.95 7.24 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 6.55 +/- 2.78 A (3.26..11.04 A) (heavy): 7.20 +/- 2.75 A (3.94..11.71 A) Structure 2 (bb ): 6.31 +/- 3.24 A (2.21..11.58 A) (heavy): 7.05 +/- 3.21 A (2.86..12.31 A) Structure 3 (bb ): 6.08 +/- 2.63 A (3.30..10.47 A) (heavy): 6.82 +/- 2.53 A (4.08..11.02 A) Structure 4 (bb ): 8.12 +/- 2.46 A (4.14..10.61 A) (heavy): 8.80 +/- 2.43 A (4.84..11.31 A) Structure 5 (bb ): 6.15 +/- 2.99 A (2.49..11.00 A) (heavy): 6.98 +/- 2.90 A (3.45..11.75 A) Structure 6 (bb ): 8.45 +/- 3.09 A (2.54..11.52 A) (heavy): 9.21 +/- 2.97 A (3.58..12.29 A) Structure 7 (bb ): 6.10 +/- 2.18 A (3.51..9.99 A) (heavy): 6.94 +/- 2.09 A (4.49..10.70 A) Structure 8 (bb ): 6.18 +/- 3.17 A (2.21..11.35 A) (heavy): 6.90 +/- 3.11 A (2.86..12.06 A) Structure 9 (bb ): 7.83 +/- 2.21 A (3.88..10.12 A) (heavy): 8.49 +/- 2.04 A (4.82..10.72 A) Structure 10 (bb ): 6.86 +/- 2.58 A (3.57..10.93 A) (heavy): 7.60 +/- 2.45 A (4.28..11.55 A) Structure 11 (bb ): 7.50 +/- 1.80 A (4.21..9.54 A) (heavy): 8.26 +/- 1.85 A (4.84..10.37 A) Structure 12 (bb ): 6.76 +/- 3.05 A (2.99..11.52 A) (heavy): 7.44 +/- 3.05 A (3.66..12.29 A) Structure 13 (bb ): 6.29 +/- 2.60 A (3.51..10.74 A) (heavy): 7.12 +/- 2.50 A (4.49..11.46 A) Structure 14 (bb ): 6.71 +/- 2.03 A (4.30..10.17 A) (heavy): 7.47 +/- 2.01 A (5.04..10.91 A) Structure 15 (bb ): 6.67 +/- 1.25 A (4.75..8.59 A) (heavy): 7.30 +/- 1.17 A (5.35..9.07 A) Structure 16 (bb ): 6.55 +/- 1.11 A (4.75..8.61 A) (heavy): 7.24 +/- 1.08 A (5.35..9.23 A) Structure 17 (bb ): 6.65 +/- 1.18 A (4.62..8.70 A) (heavy): 7.24 +/- 1.10 A (5.54..9.16 A) Structure 18 (bb ): 8.61 +/- 3.07 A (2.54..11.58 A) (heavy): 9.30 +/- 3.00 A (3.58..12.31 A) Structure 19 (bb ): 6.69 +/- 1.77 A (4.62..9.70 A) (heavy): 7.43 +/- 1.72 A (5.61..10.38 A) Structure 20 (bb ): 8.26 +/- 2.61 A (3.19..11.00 A) (heavy): 8.94 +/- 2.50 A (4.36..11.72 A) Mean structure (bb ): 5.02 +/- 1.17 A (3.62..7.35 A) (heavy): 5.48 +/- 1.15 A (4.28..7.80 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 9.08 9.62 0.00 0.00 11 ALA : 8.03 8.07 1.13 1.55 12 GLU- : 7.53 9.04 1.02 3.41 13 VAL : 6.08 6.06 1.02 2.19 14 HIS+ : 5.76 7.23 1.14 3.76 15 ASN : 3.99 4.90 1.03 2.70 16 GLN : 2.18 2.86 1.36 3.17 17 LEU : 1.56 2.62 0.58 1.96 18 GLU- : 1.98 2.61 0.42 1.69 19 ILE : 2.45 3.23 0.54 1.30 20 LYS+ : 1.89 2.55 0.31 1.45 21 PHE : 1.64 1.84 0.27 1.14 22 ARG+ : 2.22 3.43 0.24 2.01 23 LEU : 2.69 2.76 0.25 0.83 24 THR : 3.59 3.93 0.25 0.73 25 ASP- : 4.08 4.63 0.32 0.94 26 GLY : 3.84 3.93 0.93 1.07 27 SER : 3.31 3.71 1.13 1.97 28 ASP- : 2.57 3.07 0.29 1.25 29 ILE : 2.02 2.08 0.16 0.41 30 GLY : 2.02 1.98 0.15 0.21 31 PRO : 1.70 1.77 0.12 0.21 32 LYS+ : 1.87 2.53 0.15 0.88 33 ALA : 2.17 2.23 0.14 0.22 34 PHE : 2.94 3.17 0.23 1.31 35 PRO : 3.55 3.76 0.40 0.84 36 ASP- : 4.44 5.30 0.70 2.37 37 ALA : 4.72 4.96 0.50 0.75 38 THR : 4.32 4.31 0.23 0.84 39 THR : 4.42 4.75 0.30 0.54 40 VAL : 3.92 3.94 0.16 0.36 41 SER : 3.64 3.76 0.10 0.54 42 ALA : 3.67 3.71 0.12 0.18 43 LEU : 3.15 3.26 0.11 0.30 44 LYS+ : 2.46 3.06 0.17 1.52 45 GLU- : 2.78 3.46 0.15 0.97 46 THR : 2.70 2.90 0.15 0.31 47 VAL : 1.88 1.85 0.18 0.37 48 ILE : 2.13 2.15 0.16 0.57 49 SER : 3.07 3.43 0.22 0.48 50 GLU- : 3.12 3.19 0.20 0.94 51 TRP : 3.29 3.27 0.28 2.25 52 PRO : 4.08 4.38 0.45 0.88 53 ARG+ : 4.43 6.04 0.49 1.93 54 GLU- : 3.90 4.58 0.64 1.91 55 LYS+ : 3.66 4.81 0.63 2.41 56 GLU- : 3.51 4.20 0.53 1.40 57 ASN : 3.55 3.94 0.43 1.22 58 GLY : 3.03 3.00 0.32 0.53 59 PRO : 2.68 2.89 0.35 0.66 60 LYS+ : 1.81 2.39 0.44 1.55 61 THR : 1.61 2.05 0.26 0.56 62 VAL : 2.23 2.56 0.33 0.62 63 LYS+ : 3.22 4.37 0.70 1.96 64 GLU- : 2.83 3.33 0.52 1.90 65 VAL : 2.84 3.82 0.80 1.97 66 LYS+ : 2.10 3.12 0.55 2.21 67 LEU : 2.41 3.18 0.46 1.76 68 ILE : 3.72 4.24 0.56 1.27 69 SER : 5.54 5.92 0.72 1.35 70 ALA : 7.11 7.38 0.82 1.46 71 GLY : 7.73 7.70 0.83 1.22 72 LYS+ : 7.17 8.52 0.78 2.72 73 VAL : 5.19 5.41 0.83 1.46 74 LEU : 2.96 2.96 0.80 1.83 75 GLU- : 2.00 3.01 0.68 2.44 76 ASN : 3.16 4.10 0.82 1.97 77 SER : 3.58 4.17 0.72 1.39 78 LYS+ : 4.12 5.33 0.61 2.30 79 THR : 5.15 5.71 0.39 1.09 80 VAL : 5.82 6.02 0.60 1.17 81 LYS+ : 7.41 8.89 0.74 2.15 82 ASP- : 6.70 6.48 0.58 1.45 83 TYR : 5.91 5.94 0.54 2.47 84 ARG+ : 6.39 8.38 0.52 2.52 85 SER : 5.88 5.60 0.47 1.07 86 PRO : 6.86 7.07 0.51 0.96 87 VAL : 5.92 6.38 0.80 1.32 88 SER : 3.64 3.77 0.70 1.32 89 ASN : 2.63 3.53 0.80 2.19 90 LEU : 2.80 3.64 0.75 1.59 91 ALA : 4.47 4.78 0.90 1.33 92 GLY : 6.68 7.19 1.04 1.34 93 ALA : 7.51 7.65 0.74 1.29 94 VAL : 7.33 7.07 0.45 1.11 95 THR : 7.78 8.26 0.63 1.37 96 THR : 7.54 8.12 0.85 1.88 97 MET : 5.46 5.86 0.68 2.17 98 HIS+ : 3.80 4.15 0.54 1.89 99 VAL : 3.05 3.41 0.59 1.35 100 ILE : 1.84 2.27 0.40 1.15 101 ILE : 2.25 2.89 0.18 0.99 102 GLN : 3.06 4.00 0.26 1.69 103 ALA : 4.29 4.65 0.57 0.99 104 PRO : 5.13 4.92 0.92 1.62 105 VAL : 6.94 7.57 0.70 1.82 106 THR : 8.90 9.65 0.87 1.95 107 GLU- : 10.41 10.92 1.08 3.07 108 LYS+ : 12.48 13.35 0.00 0.00