Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 120.04 133 88.0 2.66 79 53.9 0.64 38 673.6 48.81 2 120.58 133 91.0 2.45 65 51.6 1.06 38 660.0 51.62 3 121.41 128 86.3 2.86 80 56.1 0.66 43 775.6 50.57 4 126.91 129 86.2 2.55 85 55.1 0.78 45 857.9 51.79 5 128.11 140 97.4 2.42 83 55.6 0.64 48 794.4 50.95 6 130.37 126 85.2 2.74 70 54.1 0.80 45 841.0 47.84 7 130.65 134 92.5 2.67 83 59.3 0.72 35 642.9 66.38 8 130.67 136 95.5 2.90 78 54.7 0.72 40 700.1 61.35 9 132.92 119 84.9 2.29 99 64.6 0.80 42 793.3 49.47 10 138.05 121 84.2 2.25 97 63.1 0.89 47 821.5 60.44 11 140.03 127 90.0 3.47 97 64.1 0.73 40 781.7 68.28 12 140.06 115 85.3 3.38 114 64.8 0.79 38 731.9 49.62 13 141.85 137 96.9 3.27 81 59.8 0.74 48 954.7 50.01 14 143.97 128 92.4 2.59 73 53.9 0.83 48 894.2 48.32 15 144.10 118 82.9 2.62 103 65.5 0.91 58 982.3 57.69 16 145.12 112 84.1 2.24 105 71.1 0.99 45 817.1 75.15 17 146.21 127 90.0 3.41 80 55.9 0.90 41 839.9 42.50 18 146.22 128 91.6 3.04 87 58.4 0.83 34 848.1 70.10 19 147.25 126 89.9 2.48 117 72.2 1.10 45 799.7 64.55 20 147.66 124 90.0 3.51 72 53.7 0.86 43 929.3 54.04 Ave 136.11 127 89.2 2.79 87 59.4 0.82 43 807.0 55.97 +/- 9.23 7 4.2 0.41 14 5.9 0.13 5 91.5 8.73 Min 120.04 112 82.9 2.24 65 51.6 0.64 34 642.9 42.50 Max 147.66 140 97.4 3.51 117 72.2 1.10 58 982.3 75.15 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 73 - HN VAL 94 2.59 20 1.43 2.29 ++++++++*+++++++++++ Upper HA VAL 73 - HA VAL 94 2.56 15 0.81 3.04 ++ + + ++++++ ++*++ Upper HA SER 88 - HA ASN 89 3.24 20 1.33 2.10 +++++*++++++++++++++ Upper HA ARG+ 53 - HN GLU- 54 3.24 18 0.34 0.41 ++++ +++++++++*++ ++ Upper HA PRO 52 - HA ARG+ 53 3.14 20 1.32 1.42 ++++++++*+++++++++++ Upper HN LYS+ 108 - HA LYS+ 108 2.59 12 0.21 0.31 ++ * ++ + ++ ++++ Upper HA GLU- 107 - HA LYS+ 108 3.11 20 1.20 1.24 ++++*+++++++++++++++ Upper HA ALA 70 - HN GLY 71 2.83 10 0.27 0.80 +++ *++ + + ++ Upper HN ASP- 28 - HB3 ASP- 28 3.42 7 0.15 0.44 * + ++ + + + Upper HB ILE 48 - HN SER 49 3.14 10 0.27 0.89 ++ ++ ++ +++* Upper HN ILE 48 - HB ILE 48 3.14 1 0.03 0.36 * Upper HN LYS+ 108 - HB3 LYS+ 108 3.64 1 0.06 0.22 * Upper HN VAL 87 - HB VAL 87 3.11 7 0.23 0.66 + *+ + + ++ Upper HN LYS+ 55 - HB3 LYS+ 55 3.64 3 0.05 0.26 *+ + Upper HN ARG+ 84 - HB2 ARG+ 84 3.11 15 0.28 0.46 ++++++*+++ ++ ++ + Upper HN THR 96 - HB THR 96 3.02 12 0.27 0.79 +++* + + + +++ ++ Upper HB THR 96 - HA MET 97 3.58 20 1.04 1.79 +++++*++++++++++++++ Upper HA LEU 67 - HB ILE 68 3.49 20 0.71 1.52 ++++++++++++++++*+++ Upper HB3 HIS+ 98 - HN VAL 99 4.04 2 0.05 0.58 * + Upper HB THR 38 - HN THR 39 3.83 13 0.24 0.57 ++ + + ++ + +++++* Upper HB2 PRO 104 - HN VAL 105 3.86 5 0.12 0.59 + + +* + Upper HB2 LYS+ 78 - HN THR 79 3.49 4 0.08 0.53 *+ + + Upper HN LYS+ 78 - HB2 LYS+ 78 3.33 1 0.02 0.31 * Upper HN TYR 83 - HB3 TYR 83 3.55 3 0.08 0.32 + + * Upper HN ASP- 36 - HB3 ASP- 36 3.67 4 0.09 0.32 ++* + Upper HN ASP- 36 - HB2 ASP- 36 3.67 3 0.07 0.32 + + * Upper HB2 ASP- 36 - HN ALA 37 3.39 4 0.08 0.57 + * + + Upper HB3 ASP- 36 - HN ALA 37 3.39 1 0.05 0.67 * Upper HN ASP- 28 - HB2 ASP- 28 3.42 11 0.22 0.55 + + ++++++ *+ + Upper HB2 LEU 17 - HN GLU- 18 3.83 11 0.26 0.70 + ++ ++++ +++ * Upper HA VAL 73 - HG LEU 74 2.96 17 0.76 1.30 +++++++*+ ++++ ++++ Upper HA LEU 43 - HB ILE 68 4.17 18 0.84 2.10 ++++++*++++++++ +++ Upper HA GLU- 18 - HG LEU 74 3.30 15 0.64 1.80 ++++++++ ++ * ++++ Upper HA ASN 89 - HD3 PRO 104 2.40 20 1.32 1.65 ++*+++++++++++++++++ Upper HA ASN 89 - HB3 PRO 104 4.26 4 0.09 0.53 + * + + Upper HB3 GLU- 18 - HG LEU 74 3.52 10 0.22 0.71 ++ + +++ +*++ Upper HA ASN 89 - HG3 PRO 104 3.70 3 0.10 0.82 + + * Upper HA ASN 89 - HG LEU 90 4.23 12 0.33 0.77 + + ++++*++++ + Upper HB2 GLU- 18 - HG LEU 74 3.52 5 0.17 1.46 + + ++* Upper HB VAL 73 - HG LEU 74 3.42 15 0.68 1.99 ++ ++++*+ +++++++ Upper HG LEU 74 - HB ILE 100 3.18 19 0.87 1.84 +++++++*++++++++ +++ Upper HG2 LYS+ 20 - HN PHE 21 4.38 9 0.15 0.59 ++ ++ *+ + + + Upper HG3 GLU- 18 - HG LEU 74 4.17 6 0.16 0.67 ++ * + + + Upper HN ILE 68 - HG12 ILE 68 4.69 4 0.09 0.58 * + + + Upper HG LEU 17 - HN GLU- 18 4.97 1 0.05 0.37 * Upper HB3 ARG+ 22 - HB2 HIS+ 98 6.79 2 0.09 0.91 * + Upper HG3 ARG+ 22 - HB2 HIS+ 98 7.25 4 0.11 0.42 ++ +* Upper HB3 ARG+ 22 - HB3 HIS+ 98 6.79 2 0.06 0.80 + * Upper HG3 ARG+ 22 - HB3 HIS+ 98 7.25 5 0.11 0.46 + * + + + Upper HG2 GLU- 18 - HG LEU 74 4.17 5 0.13 0.66 + *+ + + Upper HB3 PHE 21 - HB ILE 29 4.91 1 0.02 0.46 * Upper HA ASN 89 - HD2 PRO 104 2.40 12 0.51 1.25 ++ ++++++ *++ + Upper QD1 LEU 74 - QD TYR 83 9.02 1 0.01 0.21 * Upper HN ARG+ 84 - QB ALA 103 3.74 17 0.50 1.25 + +++++++ +++++ *+++ Upper HA ASN 89 - QB ALA 103 4.11 19 0.93 1.58 +*+++++++++++ ++++++ Upper HA VAL 73 - QG1 VAL 94 4.42 4 0.10 0.54 ++ * + Upper QG2 ILE 48 - HA SER 49 4.51 4 0.10 0.71 * ++ + Upper HN LEU 17 - QB ALA 33 5.41 4 0.11 0.45 ++* + Upper HB3 GLN 16 - QB ALA 33 5.07 1 0.01 0.23 * Upper HA ASN 89 - QB ALA 91 3.80 20 1.09 1.61 ++++++++++++++++*+++ Upper HA LYS+ 81 - QB ALA 103 4.76 17 0.52 1.11 +++ ++++*++++ + ++++ Upper HA GLU- 75 - QG2 ILE 101 4.98 10 0.18 0.60 + + *++ ++++ + Upper QD1 ILE 29 - HE3 TRP 51 5.16 6 0.13 0.58 + +*+ ++ Upper HA LEU 23 - QD1 ILE 29 5.01 7 0.12 0.51 + + + + ++* Upper QD1 ILE 19 - QE PHE 34 7.13 1 0.02 0.26 * Upper QD1 ILE 48 - HN THR 61 5.01 3 0.09 0.68 * + + Upper QD1 ILE 48 - HA THR 61 4.79 2 0.02 0.25 * + Upper HB3 LYS+ 72 - QG1 VAL 94 5.80 3 0.07 0.50 + * + Upper HB3 LYS+ 72 - QG2 VAL 94 5.80 4 0.10 0.49 + + + * Upper HB3 GLU- 18 - QG1 VAL 94 6.32 3 0.07 0.55 + + * Upper HB VAL 47 - QG2 ILE 48 5.16 8 0.16 0.48 + * ++ + +++ Upper QG2 ILE 48 - HA VAL 62 4.48 15 0.34 0.75 ++ +++ ++*++ ++ ++ + Upper QD1 ILE 48 - HA VAL 62 4.11 1 0.05 0.54 * Upper QD1 ILE 19 - HB THR 95 5.78 14 0.52 1.70 ++++ ++ +++ + +++* Upper QD2 LEU 43 - HB3 LEU 67 7.37 1 0.02 0.30 * Upper QD1 LEU 23 - HA1 GLY 58 7.81 2 0.07 0.30 +* Upper QD1 LEU 23 - HZ2 TRP 51 6.20 1 0.02 0.26 * Upper QD2 LEU 23 - HA1 GLY 58 7.81 4 0.10 0.32 + *+ + Upper QD2 LEU 23 - HZ2 TRP 51 6.20 2 0.03 0.36 * + Upper QD1 ILE 29 - HH2 TRP 51 6.16 1 0.04 0.26 * Upper HA LYS+ 60 - QG2 THR 61 4.17 1 0.02 0.24 * Upper HB2 GLU- 18 - QG1 VAL 94 6.32 1 0.05 0.87 * Upper HB2 GLU- 18 - QG2 VAL 94 6.32 3 0.08 0.80 * ++ Upper HA VAL 73 - QG2 VAL 94 4.42 6 0.13 0.74 ++ *+++ Upper QD1 LEU 74 - QE TYR 83 9.12 1 0.03 0.35 * Upper HN ALA 70 - HA MET 97 3.83 16 0.74 1.68 ++ ++++ ++++*+++++ Upper HN ILE 100 - HB ILE 100 3.45 6 0.09 0.34 ++ ++ * + Upper HN LYS+ 66 - HN ILE 100 3.64 19 1.06 1.70 ++++ ++++++++++++*++ Upper HA VAL 65 - HN GLN 102 3.67 20 0.98 1.51 ++++++++*+++++++++++ Upper HN ALA 103 - HA ALA 103 2.46 16 0.36 0.48 ++++ * ++++++++++ + Upper HA ASN 89 - HN ALA 103 4.11 9 0.41 1.13 ++ + +++ + * + Upper HN GLN 102 - HN ALA 103 3.86 20 0.65 0.80 ++++*+++++++++++++++ Upper HA THR 96 - HN MET 97 2.93 1 0.01 0.22 * Upper HA PHE 21 - HN MET 97 3.89 15 0.74 1.79 +++ + +++++++++ * + Upper HN THR 95 - HB THR 95 3.05 9 0.30 0.95 * + ++++ + + + Upper HN ALA 33 - HN PHE 34 3.95 20 0.42 0.60 ++++++++++*+++++++++ Upper HA ASN 15 - HN LEU 17 3.08 15 0.29 0.63 + +++++ ++++ * ++++ Upper HA ILE 48 - HN TRP 51 3.83 14 0.33 0.79 + ++*+ ++++++ ++ + Upper HA MET 97 - HN HIS+ 98 3.08 1 0.01 0.24 * Upper HN LEU 17 - HA SER 88 2.62 20 1.20 2.11 ++++++++++++++*+++++ Upper HN LEU 17 - HN GLU- 18 4.07 19 0.40 0.59 ++++++++ *++++++++++ Upper HN GLU- 18 - HB2 GLU- 18 3.89 5 0.08 0.28 +*+ ++ Upper HB3 LEU 17 - HN GLU- 18 3.83 2 0.04 0.38 + * Upper HA GLN 16 - HN LEU 17 3.02 16 0.34 0.62 ++++ ++ ++++++ +++* Upper HB2 GLN 16 - HN LEU 17 3.45 11 0.30 0.82 +++ + +*+ ++ + + Upper HB3 GLN 16 - HN LEU 17 3.45 14 0.45 1.14 +++++ +*+ +++ + ++ Upper HN LEU 17 - HB2 LEU 17 3.49 1 0.02 0.30 * Upper HN LEU 17 - HB3 LEU 17 3.49 6 0.12 0.49 + + + + +* Upper HA LYS+ 72 - HN VAL 73 2.68 1 0.03 0.48 * Upper HN VAL 73 - HB VAL 73 3.18 15 0.37 0.72 +++*+ ++ +++ +++ ++ Upper HA LYS+ 55 - HN GLU- 56 2.80 11 0.26 0.83 + + + ++++ + ++* Upper HN THR 39 - HN ALA 42 3.98 1 0.02 0.33 * Upper HN ALA 93 - HN VAL 94 3.52 16 0.53 1.09 +++ ++++ ++++*++ ++ Upper HN LYS+ 78 - HB3 LYS+ 78 3.33 1 0.02 0.28 * Upper HN PHE 21 - HN ILE 29 3.61 6 0.12 0.44 + + ++ + * Upper HN LYS+ 108 - HB2 LYS+ 108 3.64 10 0.18 0.45 +++ +++ + * ++ Upper HA THR 39 - HN VAL 40 3.24 5 0.10 0.39 * ++ ++ Upper HA VAL 73 - HN GLU- 75 3.30 17 0.63 1.37 +++++ ++++++++*+ ++ Upper HN GLU- 75 - HA GLU- 75 2.59 7 0.16 0.33 + + +++ * + Upper HN VAL 47 - HB VAL 47 3.11 2 0.04 0.42 + * Upper HB THR 46 - HN VAL 47 3.45 1 0.04 0.37 * Upper HN LYS+ 72 - HB3 LYS+ 72 3.18 17 0.31 0.64 +++ +++++++++++++* Upper HN LYS+ 72 - HB2 LYS+ 72 3.18 1 0.02 0.29 * Upper HN ILE 68 - HN HIS+ 98 3.76 19 1.35 2.48 ++++++++ ++*++++++++ Upper HN ASN 89 - HN LEU 90 3.33 4 0.15 0.75 + + * + Upper HN VAL 94 - HA VAL 94 2.49 20 0.41 0.45 +++*++++++++++++++++ Upper HN VAL 94 - HB VAL 94 2.99 9 0.25 0.94 ++ + *++++ + Upper HB2 HIS+ 98 - HN VAL 99 4.04 2 0.05 0.66 + * Upper HN VAL 105 - HB VAL 105 2.96 2 0.06 0.61 + * Upper HA ASN 89 - HN VAL 105 2.49 20 1.04 1.87 +++++++++++++*++++++ Upper HB3 PRO 104 - HN VAL 105 3.86 6 0.23 0.88 + + +* + + Upper HN ARG+ 84 - HB3 ARG+ 84 3.11 5 0.12 0.43 + + + *+ Upper HA LYS+ 81 - HN ARG+ 84 3.98 5 0.09 0.53 * ++ + + Upper HN SER 85 - HA ASN 89 3.52 19 0.69 1.08 +++++++++++++ ++++*+ Upper HA VAL 40 - HN LEU 43 3.52 9 0.19 0.63 + ++ *+ +++ + Upper HN GLU- 12 - HA GLU- 12 2.56 1 0.09 0.21 * Upper HA ASN 15 - HN GLN 16 3.36 3 0.04 0.22 +* + Upper HN ASN 15 - HN GLN 16 3.27 10 0.22 0.87 +++ ++ ++ + +* Upper HB THR 61 - HN VAL 62 2.96 1 0.08 0.22 * Upper HN HIS+ 14 - HA ASN 15 3.49 13 0.28 0.67 * +++++++ ++ + ++ Upper HN VAL 80 - HB VAL 80 3.08 14 0.30 0.45 ++++ + + +++++++ * Upper HN VAL 80 - HA ALA 103 3.11 20 0.72 1.16 ++++*+++++++++++++++ Upper HB THR 61 - HN LYS+ 63 3.39 1 0.03 0.33 * Upper HB VAL 62 - HN LYS+ 63 3.27 1 0.04 0.50 * Upper HB VAL 105 - HN THR 106 3.83 12 0.23 0.68 + ++ + ++ * + ++++ Upper HB2 GLU- 45 - HN THR 46 4.04 2 0.06 0.24 * + Upper HN GLU- 50 - HB3 GLU- 50 3.39 2 0.07 0.30 * + Upper HN GLU- 50 - HB2 GLU- 50 3.39 1 0.02 0.25 * Upper HN GLU- 45 - HB THR 46 3.42 20 0.73 1.24 +*++++++++++++++++++ Upper HB VAL 80 - HN LYS+ 81 3.27 12 0.27 0.76 ++++ + +*+ ++ + + Upper HA GLU- 64 - HN VAL 65 3.36 11 0.20 0.28 ++ + ++ + *+++ + Upper HA ALA 42 - HN GLU- 45 3.30 1 0.03 0.23 * Upper HN SER 88 - HA ASN 89 3.86 11 0.34 0.95 + ++ + * + + ++++ Upper HA PRO 59 - HN LYS+ 60 2.74 1 0.05 0.43 * Upper HN LYS+ 60 - HN THR 61 2.87 15 0.60 1.19 ++++++*++++ + ++ + Upper HB2 LEU 23 - HN ASP- 25 3.70 6 0.19 0.74 + + + + *+ Upper HB3 LEU 23 - HN ASP- 25 3.70 1 0.02 0.34 * Upper HN THR 39 - HB THR 39 2.65 12 0.26 0.59 +++++++* ++ ++ Upper HN ASP- 36 - HN ALA 37 3.55 5 0.15 0.81 + * + + + Upper HN ALA 37 - HB THR 38 4.23 4 0.13 0.49 * ++ + Upper HN THR 38 - HN THR 39 3.76 20 0.76 0.90 +++++++++*++++++++++ Upper HA PRO 86 - HN VAL 87 3.05 7 0.16 0.48 * + ++++ + Upper HN VAL 87 - HN SER 88 3.49 3 0.06 0.45 + + * Upper HN TYR 83 - HN ARG+ 84 2.90 4 0.07 0.35 + + * + Upper HN TYR 83 - HB2 TYR 83 3.55 2 0.05 0.39 + * Upper HN LYS+ 63 - HN GLU- 64 3.24 10 0.23 0.65 + + +++*+ + + + Upper HN GLU- 64 - HN VAL 65 3.05 9 0.20 1.13 + +++ ++ * ++ Upper HN GLU- 64 - HA VAL 65 3.58 20 0.65 0.91 +++++++*++++++++++++ Upper HN ASP- 82 - HN TYR 83 3.14 2 0.07 0.28 +* Upper HN SER 41 - HA ALA 42 3.49 20 1.33 1.48 ++*+++++++++++++++++ Upper HB VAL 40 - HN SER 41 3.52 1 0.02 0.20 * Upper HA GLU- 45 - HN ILE 48 3.86 3 0.10 1.11 + + * Upper HN SER 77 - HB2 LYS+ 78 3.98 5 0.11 0.80 * ++ + + Upper HN SER 77 - HB3 LYS+ 78 3.98 8 0.20 0.60 + *++ + +++ Upper HN ALA 91 - HN GLY 92 3.55 1 0.04 0.75 * Upper HB3 LYS+ 78 - HN THR 79 3.49 1 0.01 0.22 * Upper HA ASN 57 - HN GLY 58 3.05 14 0.21 0.38 ++ + +++ + ++*+++ + Upper HN GLY 71 - HN LYS+ 72 3.55 6 0.20 1.08 + +* + + + Upper HN ALA 70 - HN GLY 71 3.92 7 0.12 0.63 *+ + +++ + Upper HB3 LEU 23 - HN THR 24 3.83 2 0.04 0.44 * + Upper HB2 LEU 23 - HN THR 24 3.83 8 0.16 0.55 + +++*+ + + Upper HA PRO 52 - HN ARG+ 53 2.77 14 0.45 0.77 ++ ++++++ +++* ++ Upper HA GLU- 56 - HN ASN 57 2.71 19 0.59 0.83 +*++++++++ +++++++++ Upper HN THR 95 - HN THR 96 3.27 17 0.85 1.21 +++ + ++++++++++* ++ Upper HA LEU 67 - HN ILE 100 4.35 9 0.39 1.71 +++ * + + ++ + Upper HN LYS+ 20 - HN MET 97 3.61 15 0.64 1.67 ++ *+ ++++++ +++ ++ Upper HA SER 69 - HN HIS+ 98 3.08 16 1.17 2.90 +++ + +*+++++++++ + Upper HN ARG+ 22 - HN THR 95 3.89 20 2.69 3.51 +++++++++++++++++++* Upper HN LEU 43 - HN LYS+ 44 2.65 1 0.08 0.25 * Upper HN VAL 47 - HN ILE 48 2.43 11 0.23 0.52 ++++++ +++ * + Upper HN LYS+ 55 - HN GLU- 56 3.70 7 0.13 0.44 + + + *+ + + Upper HA LYS+ 44 - HN VAL 47 3.64 6 0.15 0.62 +* + + + + Upper HA LEU 43 - HN THR 46 3.89 7 0.17 0.57 + + +*+ ++ Upper HN LEU 23 - HN SER 27 4.17 6 0.14 0.45 * + + + + + Upper HN LEU 23 - HA ASP- 28 4.20 2 0.02 0.24 * + Upper HA ARG+ 22 - HN ILE 29 4.23 3 0.08 0.52 + * + Upper HN LEU 23 - HG LEU 23 4.20 3 0.10 0.36 * + + Upper HN LEU 74 - HG LEU 74 3.30 1 0.02 0.30 * Upper HN LYS+ 20 - HG2 LYS+ 20 4.45 1 0.03 0.67 * Upper HN LEU 17 - HG LEU 17 4.29 2 0.03 0.37 * + Upper HN TRP 51 - HE3 TRP 51 3.77 4 0.08 0.37 ++* + Upper HN ALA 42 - HG LEU 43 2.87 20 0.48 0.68 *+++++++++++++++++++ Upper HN LYS+ 78 - HG3 LYS+ 78 4.23 8 0.18 0.42 ++* ++ +++ Upper HN LYS+ 78 - HG2 LYS+ 78 4.23 12 0.27 0.75 + ++ + ++*+++++ Upper HN LYS+ 78 - QE TYR 83 7.63 2 0.06 0.39 * + Upper HG3 LYS+ 20 - HN PHE 21 4.38 6 0.14 0.55 + * ++ + + Upper HG LEU 74 - HN GLU- 75 4.23 6 0.12 0.84 + + ++ * + Upper HN ILE 68 - HG13 ILE 68 4.69 3 0.06 0.44 * + + Upper HG LEU 67 - HN ILE 68 4.29 2 0.05 0.29 + * Upper HN LYS+ 32 - HZ PHE 34 4.94 1 0.04 0.28 * Upper HG LEU 43 - HN GLU- 45 4.26 15 0.38 1.04 +++++ ++++*++ +++ Upper HN THR 39 - HG LEU 43 3.80 18 0.58 1.04 +++++++*+++++++ +++ Upper HN GLU- 64 - HG2 GLU- 64 3.86 4 0.09 0.38 + + * + Upper HN GLU- 64 - HG3 GLU- 64 3.86 5 0.14 0.53 ++ * ++ Upper HG2 LYS+ 78 - HN THR 79 4.88 1 0.01 0.23 * Upper HN PHE 21 - HB ILE 29 4.73 3 0.07 0.60 * + + Upper QB ALA 91 - HN ALA 93 3.89 3 0.13 1.02 + * + Upper HA VAL 80 - QD TYR 83 6.88 1 0.03 0.34 * Upper HA ILE 48 - HE3 TRP 51 4.56 7 0.19 0.82 ++ + + + *+ Upper HG LEU 23 - HH2 TRP 51 4.45 4 0.09 0.51 ++ * + Upper QD1 ILE 19 - QD PHE 34 7.46 8 0.19 0.76 + + ++ ++ * + Upper HZ PHE 34 - QG2 THR 46 4.65 6 0.18 0.97 +* ++ + + Upper QD2 LEU 74 - QE TYR 83 9.12 2 0.04 0.48 * + Upper QG2 ILE 19 - QE PHE 34 8.72 1 0.01 0.24 * Upper QG2 ILE 19 - QD PHE 34 9.15 3 0.08 0.54 ++ * Upper QB GLN 16 - HN LEU 17 3.15 12 0.26 0.78 +++ + +*+ +++ + + Upper QB GLN 16 - HN ALA 33 5.11 10 0.47 1.56 + + ++ +++++ * Upper QB LEU 17 - QB GLU- 18 4.55 4 0.10 0.82 + + * + Upper QB LEU 17 - HA SER 88 5.20 1 0.03 0.39 * Upper QQD LEU 17 - HA ASN 89 5.96 5 0.14 1.06 + + + + * Upper QB GLU- 18 - QQG VAL 94 4.76 3 0.04 0.32 * ++ Upper HB3 GLU- 18 - QG2 VAL 94 6.32 4 0.09 0.63 * ++ + Upper QG GLU- 18 - HG LEU 74 3.98 1 0.03 0.22 * Upper HG3 GLU- 18 - QG2 VAL 94 8.28 1 0.02 0.35 * Upper QG GLU- 18 - QB GLN 102 4.15 6 0.18 0.91 + + * ++ + Upper HB ILE 19 - QG MET 97 3.40 15 0.78 1.75 + ++++ ++*+ + +++++ Upper QG1 ILE 19 - HA ILE 68 5.20 10 0.43 1.62 +++ + * + + ++ + Upper QG1 ILE 19 - QG1 ILE 68 4.31 10 0.44 1.21 ++ * ++ +++ + + Upper QG1 ILE 19 - QD1 ILE 68 4.52 7 0.23 0.98 *++ + ++ + Upper QG1 ILE 19 - HB THR 95 6.07 5 0.32 2.09 * + + + + Upper QG1 ILE 19 - QB MET 97 4.89 1 0.10 1.58 * Upper QD1 ILE 19 - QB LYS+ 20 5.52 3 0.06 0.44 + +* Upper QD1 ILE 19 - QG PRO 31 6.04 1 0.03 0.66 * Upper QD1 ILE 19 - QB MET 97 4.40 9 0.36 1.44 + +++ *++ ++ Upper HB3 LYS+ 20 - HB2 ASP- 28 6.66 2 0.06 0.44 + * Upper HB3 LYS+ 20 - HB3 ASP- 28 6.66 5 0.12 0.59 * + + + + Upper QB LYS+ 20 - HA PRO 31 4.89 8 0.30 1.35 +++ +++ +* Upper QB LYS+ 20 - QG PRO 31 6.35 1 0.03 0.55 * Upper QB LYS+ 20 - QD PRO 31 6.04 3 0.10 1.35 + *+ Upper QB LYS+ 20 - QG1 ILE 100 5.05 15 0.79 1.93 ++++++++ ++ + +*++ Upper QG LYS+ 20 - QG1 ILE 100 4.15 16 0.98 1.96 +++ +*++ ++++ +++++ Upper QD LYS+ 20 - QG2 ILE 100 5.08 14 0.51 1.16 ++++ *++ ++ + +++ + Upper QD LYS+ 20 - QG1 ILE 100 5.36 3 0.10 0.75 * + + Upper QE LYS+ 20 - QG1 ILE 100 5.79 12 0.34 0.89 +++ +++ +* + ++ + Upper HN PHE 21 - QA GLY 30 4.02 19 0.73 1.81 +++++++++++++++*++ + Upper HZ PHE 21 - QB LEU 43 6.38 6 0.23 1.34 ++ + * + + Upper HZ PHE 21 - QQD LEU 43 6.39 12 0.28 0.94 *++ ++ ++++++ + Upper HB2 ARG+ 22 - HB2 HIS+ 98 6.79 10 0.24 0.81 + *+ ++ ++ +++ Upper HB2 ARG+ 22 - HB3 HIS+ 98 6.79 9 0.23 0.73 * + ++ + +++ + Upper HG2 ARG+ 22 - HB2 HIS+ 98 7.25 1 0.05 0.26 * Upper HG2 ARG+ 22 - HB3 HIS+ 98 7.25 3 0.09 0.57 + * + Upper QB LEU 23 - HN THR 24 3.44 1 0.02 0.28 * Upper QQD LEU 23 - QA GLY 58 6.09 1 0.03 0.21 * Upper QD1 LEU 23 - HA2 GLY 58 7.81 1 0.04 0.37 * Upper QD2 LEU 23 - HA2 GLY 58 7.81 1 0.03 0.31 * Upper QA GLY 26 - HN ASP- 28 3.65 15 0.29 0.52 ++++++++ + + * + +++ Upper HN ASP- 28 - QB ASP- 28 3.12 3 0.10 0.22 + * + Upper HB ILE 29 - QB GLU- 50 4.46 18 0.72 1.39 ++++++*+++++++++++ Upper QB LYS+ 32 - HZ PHE 34 4.68 1 0.01 0.21 * Upper QB PHE 34 - QQD LEU 43 8.98 1 0.02 0.47 * Upper QB LEU 43 - HB ILE 68 4.37 3 0.07 0.70 + *+ Upper HG LEU 43 - QB LYS+ 44 4.64 5 0.10 0.68 + ++* + Upper QD1 LEU 43 - HB3 LEU 67 7.37 2 0.03 0.33 * + Upper QQD LEU 43 - HG LEU 67 5.99 1 0.04 0.41 * Upper QB LYS+ 44 - HN LEU 67 6.38 2 0.08 0.92 + * Upper QB LYS+ 44 - QB LEU 67 5.17 11 0.48 2.17 ++++ *+ ++ ++ + Upper HN GLU- 45 - QQG VAL 62 6.20 3 0.11 1.00 + + * Upper QG GLU- 45 - QB SER 49 6.38 3 0.12 1.41 + + * Upper HA ILE 48 - QQG VAL 62 5.89 7 0.15 0.47 + * + + +++ Upper QG1 ILE 48 - QB LYS+ 60 5.05 5 0.13 0.89 ++ + + * Upper HN SER 49 - QB GLU- 50 4.58 2 0.06 0.66 +* Upper HN SER 49 - QQG VAL 62 6.79 3 0.07 0.39 + * + Upper HA SER 49 - QB GLU- 50 4.89 11 0.21 0.46 + + +++ +*++ ++ Upper HD1 TRP 51 - QB ARG+ 53 5.12 2 0.05 0.51 * + Upper HE1 TRP 51 - QB ARG+ 53 5.02 9 0.19 0.83 ++ * + ++ +++ Upper HN ARG+ 53 - QB GLU- 54 3.90 12 0.27 0.71 ++ + + ++ ++ * ++ + Upper QB ARG+ 53 - HN LYS+ 55 3.87 19 0.35 0.56 ++++++++++++*+ +++++ Upper QB LYS+ 55 - HN GLU- 56 3.89 2 0.05 0.20 + * Upper QB LYS+ 55 - HN ASN 57 4.40 7 0.22 0.93 + + + ++ *+ Upper HN GLU- 56 - QA GLY 58 4.33 17 0.52 1.00 + +++++++ ++*++++++ Upper HA GLU- 56 - QA GLY 58 3.59 20 0.89 1.41 ++++++++++*+++++++++ Upper HG2 GLU- 56 - QG1 VAL 62 7.88 3 0.04 0.26 * + + Upper HG3 GLU- 56 - QG1 VAL 62 7.88 1 0.03 0.20 * Upper HN ASN 57 - QA GLY 58 4.40 6 0.13 0.36 + * + + ++ Upper HN LYS+ 60 - QB LYS+ 66 4.80 13 0.39 0.99 + ++++++ +*++ + + Upper HA LYS+ 60 - QB LYS+ 66 3.78 8 0.24 1.02 *+ + + + + ++ Upper HN THR 61 - QG GLU- 64 5.33 5 0.21 1.24 ++ * ++ Upper HN THR 61 - QB LYS+ 66 4.71 1 0.03 0.38 * Upper QG2 THR 61 - QB LYS+ 66 5.52 2 0.05 0.52 + * Upper QD LYS+ 63 - HA GLU- 64 3.87 3 0.06 0.37 + + * Upper HN GLU- 64 - QG GLU- 64 3.44 5 0.08 0.34 +* + ++ Upper QG GLU- 64 - HN VAL 65 4.06 1 0.01 0.29 * Upper QG GLU- 64 - HA VAL 65 5.20 5 0.15 0.63 + ++ +* Upper HN LYS+ 66 - QB LEU 67 4.30 14 0.56 1.72 ++++*+++ + + ++++ Upper QB LEU 67 - HB ILE 68 4.37 13 0.53 1.16 +++ + +++ ++++* + Upper QG1 ILE 68 - QB MET 97 5.95 3 0.09 1.03 + + * Upper HN GLY 71 - QQG VAL 94 6.26 8 0.25 1.36 ++ * +++ ++ Upper HN LYS+ 72 - QB LYS+ 72 2.90 1 0.02 0.26 * Upper QB LYS+ 72 - HN VAL 94 4.27 6 0.36 2.62 + ++ +* + Upper QB LYS+ 72 - QQG VAL 94 4.59 1 0.02 0.27 * Upper HB2 LYS+ 72 - QG1 VAL 94 5.80 4 0.13 0.66 + + +* Upper HB2 LYS+ 72 - QG2 VAL 94 5.80 5 0.16 1.29 ++ + + * Upper HA VAL 73 - QQG VAL 94 3.97 1 0.03 0.27 * Upper HA VAL 73 - QG PRO 104 4.92 20 1.36 2.09 ++++++++++++*+++++++ Upper HB VAL 73 - QQG VAL 94 5.48 1 0.01 0.24 * Upper HA LEU 74 - QQG VAL 94 5.70 3 0.08 0.66 + *+ Upper QB LEU 74 - QG2 ILE 101 5.05 5 0.14 0.90 ++ + + * Upper QB LEU 74 - QD1 ILE 101 5.11 1 0.04 0.57 * Upper HG LEU 74 - QG1 ILE 100 4.80 3 0.07 0.56 + * + Upper QB GLU- 75 - HN ILE 101 4.64 4 0.10 0.37 + * + + Upper QB GLU- 75 - QG1 ILE 101 5.36 2 0.05 0.43 * + Upper QB GLU- 75 - QD1 ILE 101 5.76 2 0.05 0.47 * + Upper HN LYS+ 78 - QG LYS+ 78 3.98 1 0.03 0.25 * Upper HB VAL 80 - QD PRO 104 5.48 2 0.11 0.97 * + Upper HN LYS+ 81 - QG ARG+ 84 3.90 8 0.19 0.49 + +*++ + + + Upper HN ASP- 82 - QG ARG+ 84 4.58 2 0.03 0.28 +* Upper QG PRO 86 - QB SER 88 5.20 2 0.05 0.46 + * Upper HN VAL 87 - QB SER 88 3.99 8 0.17 0.60 + *++ + + + + Upper HB VAL 87 - QB SER 88 4.40 11 0.22 0.68 + ++ + +* ++++ + Upper QB SER 88 - HA ASN 89 3.93 19 0.62 1.10 +++*+ ++++++++++++++ Upper HN ASN 89 - QB GLN 102 4.37 14 0.41 1.04 + ++ ++ ++ +++ +++ * Upper HA ASN 89 - QB GLN 102 3.59 20 0.66 1.00 ++++++++++++++++*+++ Upper HA ASN 89 - QG GLN 102 4.86 8 0.24 0.61 + +++ + * ++ Upper QB ASN 89 - HN VAL 105 4.92 8 0.17 0.61 +*+ ++ + ++ Upper HN THR 96 - QB MET 97 4.86 14 0.67 1.46 + ++ ++ +*+ ++++++ Upper QB HIS+ 98 - HN VAL 99 3.77 2 0.03 0.32 + * Upper QB PRO 104 - HN VAL 105 3.68 4 0.07 0.40 + +* + Upper QB PRO 104 - HA THR 106 4.33 20 1.11 1.80 ++++++*+++++++++++++ Angle PHI LEU 17 229.00 273.00 7 8.00 35.37 + + ++++ * Angle PSI LEU 17 116.00 146.00 7 4.65 18.16 + + ++ * ++ Angle PHI ILE 19 239.00 273.00 8 5.07 20.61 + + ++ +*+ + Angle PSI ILE 19 124.00 144.00 14 15.24 39.39 +++ + *+ +++++ + ++ Angle PHI LYS+ 20 204.00 242.00 16 15.01 40.85 + + ++++++++++++ +* Angle PSI LYS+ 20 128.00 162.00 14 13.23 40.05 + + ++++++ +++*++ Angle PHI PHE 21 237.00 261.00 8 5.51 29.18 +++++ *+ + Angle PSI PHE 21 106.00 132.00 18 20.52 45.00 ++++++++++ +++*+ +++ Angle PHI ARG+ 22 225.00 267.00 13 7.78 17.15 + + + + +*+++ ++ ++ Angle PSI ARG+ 22 107.00 141.00 1 1.35 6.36 * Angle PHI THR 24 276.00 298.00 2 1.34 6.33 * + Angle PSI THR 24 313.00 345.00 3 2.03 8.25 + +* Angle PHI ASP- 25 248.00 276.00 2 1.92 11.98 * + Angle PSI ASP- 25 359.00 25.00 1 1.40 7.97 * Angle PHI ASP- 28 210.00 256.00 13 6.90 12.83 ++++++ + + +++ +* Angle PHI ILE 29 214.00 268.00 1 0.95 6.83 * Angle PSI ILE 29 109.00 149.00 9 4.63 13.85 + + +++ + ++* Angle PSI PRO 31 128.00 150.00 3 3.15 24.19 + * + Angle PHI LYS+ 32 205.00 253.00 6 4.50 18.89 ++ +* + + Angle PSI LYS+ 32 137.00 157.00 6 3.90 20.40 +* +++ + Angle PHI ALA 33 246.00 278.00 1 1.77 6.39 * Angle PSI ALA 33 120.00 148.00 3 3.02 9.20 + * + Angle PSI PHE 34 116.00 164.00 8 4.30 11.42 + + + ++ ++ * Angle PSI PRO 35 119.00 149.00 4 2.15 8.73 + * + + Angle PHI THR 38 261.00 293.00 4 2.72 7.13 + + * + Angle PSI THR 38 113.00 153.00 7 3.82 16.26 +* +++++ Angle PHI VAL 40 282.00 302.00 5 3.27 8.59 + + * ++ Angle PSI VAL 40 319.00 339.00 4 2.56 8.88 +* + + Angle PHI SER 41 281.00 301.00 19 11.84 20.78 *+ +++++++++++++++++ Angle PSI SER 41 309.00 329.00 7 3.93 12.00 ++ + * ++ + Angle PHI ALA 42 282.00 302.00 5 2.44 9.47 * + + + + Angle PSI ALA 42 314.00 334.00 8 4.15 10.71 + + + +*+ ++ Angle PHI LEU 43 283.00 303.00 1 1.56 11.62 * Angle PSI LEU 43 314.00 338.00 3 2.78 6.54 + + * Angle PHI LYS+ 44 263.00 301.00 6 3.91 15.61 * + +++ + Angle PSI LYS+ 44 314.00 10.00 1 0.34 6.71 * Angle PHI GLU- 45 283.00 303.00 13 7.45 21.53 + ++++ ++ * ++ +++ Angle PHI THR 46 286.00 306.00 1 1.17 5.34 * Angle PSI THR 46 307.00 333.00 4 2.61 22.19 ++ + * Angle PHI VAL 47 286.00 306.00 6 4.26 20.40 + + + +* + Angle PSI VAL 47 304.00 324.00 4 1.91 10.12 + + * + Angle PHI ILE 48 291.00 311.00 3 2.24 13.12 + + * Angle PSI ILE 48 308.00 328.00 4 2.46 10.36 * + ++ Angle PHI TRP 51 251.00 281.00 6 4.34 16.73 + +* ++ + Angle PSI TRP 51 110.00 138.00 10 6.43 15.23 + + +* ++ + ++ + Angle PHI ARG+ 53 285.00 305.00 13 7.37 12.64 ++* +++ +++ ++ ++ Angle PSI ARG+ 53 314.00 334.00 6 3.96 16.88 + + ++ *+ Angle PHI GLU- 54 256.00 286.00 4 4.21 16.58 ++ + * Angle PSI GLU- 54 331.00 13.00 3 1.85 7.95 + +* Angle PHI THR 61 232.00 276.00 9 5.74 16.44 ++ + +++ * + + Angle PSI THR 61 147.00 175.00 2 1.80 8.16 * + Angle PHI VAL 62 289.00 309.00 5 3.42 9.31 + + + + * Angle PSI VAL 62 316.00 336.00 1 1.92 7.23 * Angle PHI VAL 65 225.00 259.00 9 4.42 10.07 ++ ++ *+ ++ + Angle PSI VAL 65 92.00 130.00 12 12.01 33.98 ++++ *+ +++++ + Angle PHI LYS+ 66 235.00 281.00 12 11.78 28.32 + * ++ +++++++ + Angle PSI LYS+ 66 118.00 152.00 15 14.61 35.07 + +++++++++* + +++ Angle PHI LEU 67 223.00 259.00 8 9.36 48.39 +++ + *++ + Angle PSI LEU 67 135.00 155.00 13 16.33 42.02 + ++++ +++++ *++ Angle PHI ILE 68 227.00 253.00 11 11.14 46.50 +* + +++++ +++ Angle PSI ILE 68 110.00 146.00 14 12.15 33.87 ++++ * ++ ++ + + +++ Angle PHI SER 69 218.00 274.00 12 13.88 35.71 + + + + ++ ++++* + Angle PSI SER 69 110.00 134.00 11 7.88 26.25 +++++ * +++ ++ Angle PHI LYS+ 72 235.00 261.00 6 5.63 40.93 + + + *+ + Angle PSI LYS+ 72 116.00 150.00 12 16.49 70.10 + + + +++ ++ +*++ Angle PHI VAL 73 244.00 278.00 16 19.80 53.02 ++++ +++ +++++ ++*+ Angle PSI VAL 73 107.00 137.00 14 11.63 42.28 +++++ + ++ ++++ +* Angle PHI ASN 76 276.00 300.00 1 2.11 6.32 * Angle PSI ASN 76 320.00 344.00 1 1.84 9.73 * Angle PHI THR 79 222.00 272.00 1 1.75 5.43 * Angle PSI THR 79 148.00 174.00 2 2.03 12.67 *+ Angle PHI VAL 80 284.00 304.00 10 5.12 11.60 ++ ++++ *++ + Angle PSI VAL 80 313.00 333.00 8 3.75 11.92 + + * + + + ++ Angle PHI LYS+ 81 287.00 307.00 2 1.27 5.66 *+ Angle PSI LYS+ 81 309.00 331.00 2 1.99 6.02 + * Angle PHI ARG+ 84 239.00 303.00 7 4.85 15.84 ++* + + + + Angle PSI ARG+ 84 118.00 162.00 4 2.31 8.87 + +* + Angle PHI SER 85 256.00 276.00 3 3.08 16.53 * + + Angle PSI SER 85 113.00 153.00 12 6.84 16.80 * ++ + ++ ++++++ Angle PHI LEU 90 254.00 298.00 7 4.18 13.52 + *+ + + ++ Angle PSI LEU 90 119.00 151.00 3 2.66 14.90 + *+ Angle PHI GLY 92 77.00 97.00 8 5.63 19.25 + *+++ + + + Angle PSI GLY 92 349.00 11.00 8 10.24 41.32 + + ++ + ++* Angle PHI ALA 93 251.00 297.00 7 11.03 46.31 + + +*++ + Angle PSI ALA 93 109.00 151.00 17 14.10 34.52 +++++++++* ++++ ++ + Angle PHI VAL 94 245.00 279.00 18 20.26 38.24 +++++ ++++++++++* ++ Angle PSI VAL 94 119.00 147.00 9 8.90 34.99 + + ++ + +++* Angle PHI THR 95 219.00 273.00 16 18.13 51.69 ++++++++ ++++++ *+ Angle PSI THR 95 113.00 139.00 17 28.40 64.52 ++++++++++ +++*+++ Angle PHI THR 96 246.00 294.00 14 13.17 42.11 ++++ +++ + +++++* Angle PSI THR 96 116.00 146.00 18 28.02 75.15 +++++++++++++++*+ + Angle PHI MET 97 248.00 292.00 16 18.17 40.59 +++ ++++++++++ * ++ Angle PSI MET 97 120.00 166.00 14 23.10 68.28 +++++++ *+ + ++++ Angle PHI HIS+ 98 248.00 288.00 14 24.54 57.69 + +++ +++ +*+++++ Angle PSI HIS+ 98 121.00 149.00 19 35.86 61.35 +++++++*+++++++ ++++ Angle PHI VAL 99 242.00 268.00 16 30.34 66.38 ++++++*+ +++ +++++ Angle PSI VAL 99 121.00 143.00 15 8.05 25.55 ++++++ ++ + +++++ * Angle PHI ILE 100 227.00 273.00 13 8.82 20.24 ++++ +*++ ++++ + Angle PSI ILE 100 113.00 143.00 18 13.74 25.52 ++++++++++++++++ *+ Angle PHI ILE 101 252.00 274.00 7 3.93 17.56 + + +*+ ++ Angle PSI ILE 101 107.00 131.00 2 0.99 6.49 + * Angle PHI GLN 102 231.00 287.00 6 3.37 16.05 *+ + ++ + Angle PSI GLN 102 122.00 152.00 9 6.00 20.48 +*++ ++ + + + Angle PHI VAL 105 255.00 287.00 13 9.36 20.57 ++ + +*+++++ + ++ Angle PSI VAL 105 109.00 151.00 2 1.89 10.13 + * Angle PHI THR 106 251.00 289.00 5 2.45 9.66 * ++ + + 338 violated distance constraints. 106 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 3.86 +/- 0.86 A (2.69..5.70 A) Average heavy atom RMSD to mean : 4.39 +/- 0.81 A (3.20..6.16 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 6.52 5.70 5.34 6.69 5.56 1.58 3.65 5.44 5.39 3.14 3.28 5.82 5.43 6.40 5.50 5.93 4.21 3.93 5.35 3.11 2 7.28 4.34 7.10 3.31 6.41 6.21 5.78 8.49 8.99 6.85 6.84 4.71 9.03 8.35 8.40 7.57 7.67 6.13 8.37 5.68 3 6.24 5.51 5.75 4.26 6.22 5.20 6.12 8.71 7.76 6.56 5.54 3.30 7.69 6.92 6.78 6.54 6.40 5.95 7.15 4.74 4 6.23 8.08 6.62 6.77 3.70 4.66 5.46 6.67 4.98 5.21 3.94 5.92 5.71 4.28 4.22 4.00 3.51 5.11 4.58 3.26 5 7.42 4.15 5.51 7.86 6.18 6.37 5.55 8.60 8.70 7.09 6.81 3.83 8.84 7.96 7.97 7.48 7.53 5.98 8.15 5.52 6 6.48 7.14 7.03 4.81 6.99 4.93 4.21 6.16 5.94 5.71 4.68 6.39 6.11 5.01 5.38 4.58 4.39 3.96 4.85 3.47 7 2.54 6.96 5.76 5.71 7.10 6.12 3.70 5.89 5.49 3.41 2.73 5.43 5.57 5.99 5.29 5.29 3.79 3.79 5.16 2.73 8 4.70 6.43 7.21 6.66 6.36 5.04 4.97 5.24 6.19 4.28 4.57 5.73 6.14 6.65 6.00 6.05 4.94 3.57 5.59 3.37 9 6.12 8.93 9.32 7.30 9.11 6.73 6.63 5.83 3.94 5.51 6.16 8.33 4.40 5.93 5.02 6.30 5.53 5.77 4.64 4.71 10 6.01 9.70 8.31 5.44 9.47 6.88 6.13 7.28 4.92 5.38 5.21 7.80 2.89 3.87 3.00 4.95 4.28 6.19 3.16 4.02 11 4.08 7.55 7.37 6.17 7.95 6.63 4.32 5.49 6.27 6.15 3.55 6.48 5.58 6.63 5.66 6.10 4.29 4.59 5.52 3.58 12 4.05 7.53 5.96 4.78 7.64 5.76 3.63 5.82 6.94 5.69 4.42 5.70 5.17 5.43 4.78 4.70 3.03 3.57 4.62 2.68 13 6.55 5.64 4.44 6.75 5.00 7.27 6.17 6.73 8.85 8.31 7.28 6.37 7.83 7.13 6.89 6.50 6.60 6.23 7.16 4.76 14 5.96 9.53 8.09 6.39 9.46 6.74 6.18 6.83 5.02 3.88 6.22 5.74 8.36 4.38 3.46 5.09 4.53 6.12 2.85 4.19 15 6.93 8.93 7.48 4.83 8.70 5.84 6.46 7.45 6.54 4.43 7.20 5.93 7.80 5.10 3.19 3.31 4.71 6.37 3.42 4.08 16 6.09 9.12 7.29 4.79 8.79 6.40 5.86 7.12 5.76 3.55 6.28 5.25 7.47 4.36 4.02 3.78 3.88 5.86 3.26 3.54 17 6.59 8.22 7.11 4.63 8.18 5.39 6.06 6.94 7.09 5.65 6.86 5.44 7.14 5.83 4.23 4.65 4.54 5.76 3.66 3.67 18 5.27 8.49 7.15 4.52 8.52 5.57 4.94 6.31 6.36 5.13 5.38 4.14 7.40 5.37 5.55 4.45 5.42 4.61 4.23 2.96 19 4.87 6.74 6.70 6.33 6.63 4.92 4.81 4.63 6.47 7.10 5.55 4.54 7.06 6.77 7.13 6.72 6.55 5.68 5.53 3.34 20 5.99 9.10 7.67 5.31 9.02 5.76 5.92 6.51 5.44 4.10 6.26 5.35 7.81 3.46 4.21 4.10 4.51 5.10 6.48 3.46 mean 3.60 6.15 5.18 3.92 6.09 4.17 3.32 4.22 5.11 4.47 4.18 3.20 5.25 4.51 4.44 3.97 4.16 3.74 4.02 3.96 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 4.99 +/- 1.34 A (1.58..6.69 A) (heavy): 5.76 +/- 1.23 A (2.54..7.42 A) Structure 2 (bb ): 6.90 +/- 1.60 A (3.31..9.03 A) (heavy): 7.63 +/- 1.50 A (4.15..9.70 A) Structure 3 (bb ): 6.15 +/- 1.30 A (3.30..8.71 A) (heavy): 6.88 +/- 1.14 A (4.44..9.32 A) Structure 4 (bb ): 5.10 +/- 1.05 A (3.51..7.10 A) (heavy): 5.96 +/- 1.10 A (4.52..8.08 A) Structure 5 (bb ): 6.74 +/- 1.61 A (3.31..8.84 A) (heavy): 7.57 +/- 1.52 A (4.15..9.47 A) Structure 6 (bb ): 5.28 +/- 0.87 A (3.70..6.41 A) (heavy): 6.18 +/- 0.79 A (4.81..7.27 A) Structure 7 (bb ): 4.76 +/- 1.27 A (1.58..6.37 A) (heavy): 5.59 +/- 1.15 A (2.54..7.10 A) Structure 8 (bb ): 5.23 +/- 0.96 A (3.57..6.65 A) (heavy): 6.23 +/- 0.90 A (4.63..7.45 A) Structure 9 (bb ): 6.14 +/- 1.43 A (3.94..8.71 A) (heavy): 6.82 +/- 1.34 A (4.92..9.32 A) Structure 10 (bb ): 5.48 +/- 1.82 A (2.89..8.99 A) (heavy): 6.22 +/- 1.80 A (3.55..9.70 A) Structure 11 (bb ): 5.34 +/- 1.19 A (3.14..7.09 A) (heavy): 6.18 +/- 1.10 A (4.08..7.95 A) Structure 12 (bb ): 4.75 +/- 1.20 A (2.73..6.84 A) (heavy): 5.53 +/- 1.12 A (3.63..7.64 A) Structure 13 (bb ): 6.20 +/- 1.29 A (3.30..8.33 A) (heavy): 6.97 +/- 1.12 A (4.44..8.85 A) Structure 14 (bb ): 5.62 +/- 1.77 A (2.85..9.03 A) (heavy): 6.28 +/- 1.68 A (3.46..9.53 A) Structure 15 (bb ): 5.58 +/- 1.56 A (3.19..8.35 A) (heavy): 6.25 +/- 1.52 A (4.02..8.93 A) Structure 16 (bb ): 5.18 +/- 1.59 A (3.00..8.40 A) (heavy): 5.90 +/- 1.59 A (3.55..9.12 A) Structure 17 (bb ): 5.37 +/- 1.24 A (3.31..7.57 A) (heavy): 6.13 +/- 1.19 A (4.23..8.22 A) Structure 18 (bb ): 4.88 +/- 1.29 A (3.03..7.67 A) (heavy): 5.83 +/- 1.26 A (4.14..8.52 A) Structure 19 (bb ): 5.21 +/- 1.02 A (3.57..6.37 A) (heavy): 6.09 +/- 0.91 A (4.54..7.13 A) Structure 20 (bb ): 5.12 +/- 1.63 A (2.85..8.37 A) (heavy): 5.90 +/- 1.60 A (3.46..9.10 A) Mean structure (bb ): 3.85 +/- 0.86 A (2.68..5.68 A) (heavy): 4.38 +/- 0.81 A (3.20..6.15 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 9.08 10.01 0.00 0.00 11 ALA : 7.58 7.74 1.15 1.69 12 GLU- : 5.85 6.70 1.10 2.62 13 VAL : 4.39 4.61 1.14 2.31 14 HIS+ : 4.03 5.42 0.87 2.80 15 ASN : 2.91 3.85 0.56 1.74 16 GLN : 2.07 2.72 0.66 1.49 17 LEU : 1.86 2.92 0.47 1.81 18 GLU- : 1.90 2.54 0.46 1.89 19 ILE : 1.83 2.87 0.80 2.26 20 LYS+ : 1.40 2.75 0.36 1.89 21 PHE : 1.15 2.30 0.18 1.43 22 ARG+ : 1.51 3.63 0.18 2.36 23 LEU : 2.10 2.27 0.22 0.90 24 THR : 2.86 3.17 0.20 0.69 25 ASP- : 3.22 3.71 0.27 1.05 26 GLY : 3.23 3.23 0.82 0.90 27 SER : 2.97 3.42 0.90 1.80 28 ASP- : 2.21 2.66 0.16 0.87 29 ILE : 1.86 1.90 0.22 0.59 30 GLY : 2.40 2.38 0.27 0.32 31 PRO : 2.21 2.34 0.20 0.33 32 LYS+ : 2.53 3.20 0.21 1.12 33 ALA : 2.90 3.01 0.24 0.36 34 PHE : 3.77 3.78 0.26 1.15 35 PRO : 4.87 5.14 0.37 0.70 36 ASP- : 5.63 6.50 0.49 1.67 37 ALA : 5.65 5.76 0.50 0.82 38 THR : 5.16 5.24 0.43 1.05 39 THR : 5.35 5.89 0.72 1.55 40 VAL : 4.95 5.04 0.21 0.54 41 SER : 4.67 4.81 0.13 0.54 42 ALA : 4.46 4.49 0.18 0.29 43 LEU : 3.95 4.15 0.17 0.74 44 LYS+ : 3.35 4.33 0.19 1.73 45 GLU- : 3.03 3.63 0.12 1.16 46 THR : 2.88 3.14 0.20 0.43 47 VAL : 2.23 2.63 0.26 0.70 48 ILE : 1.44 1.73 0.30 1.03 49 SER : 1.90 2.42 0.37 0.86 50 GLU- : 1.95 2.99 0.30 1.47 51 TRP : 2.07 2.92 0.36 2.25 52 PRO : 2.96 3.31 0.52 0.97 53 ARG+ : 3.45 4.99 0.46 2.26 54 GLU- : 3.23 4.03 0.60 1.79 55 LYS+ : 3.18 4.23 0.55 1.97 56 GLU- : 3.56 4.22 0.59 1.78 57 ASN : 4.63 5.09 0.68 1.39 58 GLY : 4.32 4.31 0.44 0.70 59 PRO : 4.30 4.64 0.49 1.00 60 LYS+ : 3.43 4.40 0.53 2.14 61 THR : 2.88 3.25 0.36 0.69 62 VAL : 2.81 3.11 0.42 0.86 63 LYS+ : 3.20 4.14 0.44 1.66 64 GLU- : 3.15 3.97 0.36 1.69 65 VAL : 2.45 2.95 0.41 1.03 66 LYS+ : 1.96 3.19 0.48 2.16 67 LEU : 3.01 4.07 0.53 1.86 68 ILE : 4.34 4.89 0.53 1.64 69 SER : 5.80 6.30 0.82 2.03 70 ALA : 7.06 7.30 0.72 1.32 71 GLY : 6.32 6.19 0.63 0.91 72 LYS+ : 4.15 5.14 0.64 2.07 73 VAL : 2.03 2.43 0.67 1.69 74 LEU : 1.44 1.78 0.50 1.14 75 GLU- : 1.74 2.68 0.56 1.92 76 ASN : 2.88 3.60 0.40 1.17 77 SER : 3.46 3.98 0.30 0.79 78 LYS+ : 3.29 4.13 0.35 1.29 79 THR : 2.83 3.02 0.17 0.55 80 VAL : 2.91 3.18 0.20 0.72 81 LYS+ : 3.62 4.74 0.28 1.80 82 ASP- : 3.45 3.76 0.22 1.00 83 TYR : 3.16 3.90 0.31 2.18 84 ARG+ : 2.94 4.41 0.23 1.84 85 SER : 2.68 2.71 0.16 0.55 86 PRO : 3.11 3.20 0.24 0.53 87 VAL : 2.76 3.00 0.32 0.51 88 SER : 1.83 1.94 0.37 0.73 89 ASN : 1.63 2.09 0.28 1.07 90 LEU : 1.93 2.55 0.30 0.91 91 ALA : 1.81 1.98 0.33 0.65 92 GLY : 1.99 2.11 0.41 0.59 93 ALA : 1.88 2.20 0.50 0.85 94 VAL : 1.67 2.17 0.42 1.25 95 THR : 2.50 3.04 0.44 1.11 96 THR : 3.45 3.81 0.50 1.06 97 MET : 3.78 5.14 0.82 3.20 98 HIS+ : 2.97 3.58 0.46 1.68 99 VAL : 2.57 2.97 0.36 1.01 100 ILE : 2.12 2.41 0.24 1.09 101 ILE : 2.16 2.35 0.15 0.57 102 GLN : 2.08 2.71 0.17 1.17 103 ALA : 1.99 2.08 0.36 0.49 104 PRO : 2.08 2.17 0.39 0.73 105 VAL : 2.97 3.43 0.55 1.23 106 THR : 4.58 5.14 0.58 1.17 107 GLU- : 6.38 7.84 0.81 2.60 108 LYS+ : 7.17 8.00 0.00 0.00