Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 20.41 89 47.8 1.57 1 8.3 0.21 5 106.7 7.33 2 20.61 82 47.0 1.57 2 9.9 0.40 4 100.6 6.67 3 20.71 83 48.0 1.57 1 8.2 0.23 5 119.4 6.55 4 20.84 86 46.7 1.56 1 8.4 0.29 7 114.2 10.14 5 20.92 93 48.1 1.57 2 9.4 0.23 7 117.1 6.93 6 21.24 88 49.2 1.56 1 8.9 0.22 8 117.6 7.05 7 21.33 85 47.3 1.55 2 8.9 0.32 8 127.6 9.00 8 21.58 92 49.1 1.55 3 9.3 0.33 5 99.9 7.50 9 21.65 88 48.5 1.56 2 9.7 0.35 5 98.3 6.72 10 21.79 96 49.7 1.56 0 9.1 0.19 6 109.0 7.54 11 22.08 85 48.8 1.56 0 9.5 0.19 7 117.2 9.09 12 22.12 89 48.9 1.56 2 9.2 0.34 6 115.1 7.99 13 22.16 89 49.9 1.57 1 10.2 0.22 7 115.9 6.68 14 22.30 87 50.7 1.56 2 9.7 0.27 6 117.0 8.26 15 22.31 85 48.5 1.56 2 10.5 0.31 6 112.5 8.15 16 22.68 103 53.0 1.56 4 9.5 0.25 5 116.5 8.35 17 22.81 88 50.1 1.57 3 9.8 0.42 9 133.6 9.57 18 22.93 92 51.0 1.57 2 9.6 0.42 7 135.8 9.63 19 23.44 97 51.8 1.57 3 11.0 0.31 7 117.1 7.60 20 23.47 96 50.1 1.57 5 10.0 0.31 7 119.5 13.65 Ave 21.87 90 49.2 1.56 2 9.5 0.29 6 115.5 8.22 +/- 0.90 5 1.6 0.00 1 0.7 0.07 1 9.5 1.64 Min 20.41 82 46.7 1.55 0 8.2 0.19 4 98.3 6.55 Max 23.47 103 53.0 1.57 5 11.0 0.42 9 135.8 13.65 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 14 0.17 0.24 +++ ++ + ++ + + ++*+ Upper HA MET 26 - HB3 MET 26 2.80 19 0.23 0.27 +*++++++ +++++++++++ Upper HA THR 11 - HB THR 11 2.68 19 0.24 0.27 ++++++++++ +++++*+++ Upper HA THR 62 - HB THR 62 2.71 2 0.07 0.32 + * Upper HN GLU- 3 - HA GLU- 3 2.40 20 0.23 0.30 +*++++++++++++++++++ Upper HN VAL 4 - HB VAL 4 3.14 17 0.26 0.41 ++ +++++++++ +++++* Upper HA TYR 5 - HN ASP- 75 4.35 2 0.09 0.21 * + Upper HN LEU 7 - HB3 LEU 7 3.45 6 0.17 0.29 + ++ +*+ Upper HB2 LEU 7 - HN GLU- 8 3.73 4 0.06 0.32 +* + + Upper HA LEU 7 - HN GLY 76 3.86 15 0.33 0.64 ++++ +*+++++ ++ ++ Upper HB THR 11 - HN ASN 12 2.80 1 0.16 0.21 * Upper HN ALA 13 - HA ALA 13 2.74 1 0.18 0.20 * Upper HB THR 14 - HN ASP- 15 3.11 20 0.39 0.43 ++++++*+++++++++++++ Upper HN GLU- 19 - HB3 GLU- 19 3.08 20 0.44 0.59 ++++++*+++++++++++++ Upper HN GLU- 19 - HB2 GLU- 19 3.08 16 0.27 0.47 ++++++ +++ ++++*++ Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 18 0.35 0.50 ++++++++ *++++++++ + Upper HN LYS+ 20 - HB3 LYS+ 20 3.36 2 0.07 0.24 * + Upper HA2 GLY 25 - HA SER 67 4.51 15 0.27 0.41 + +++++ +++ ++*++ + Upper HA ALA 24 - HN LYS+ 69 3.61 2 0.09 0.26 * + Upper HB2 MET 26 - HN SER 27 3.80 2 0.11 0.21 + * Upper HB2 LEU 28 - HN ASN 29 3.45 3 0.15 0.40 + * + Upper HA LYS+ 33 - HN GLU- 36 3.18 8 0.19 0.25 + ++++ * ++ Upper HA LYS+ 34 - HN GLU- 36 3.08 20 0.66 0.74 ++++++*+++++++++++++ Upper HB2 LEU 35 - HN GLU- 36 4.01 2 0.04 0.45 * + Upper HN LEU 35 - HA GLU- 36 4.26 20 0.64 0.67 +++++++++++++*++++++ Upper HN LEU 37 - HB2 LEU 37 3.05 20 0.25 0.27 +++++++++++++++++++* Upper HB VAL 38 - HN VAL 39 2.83 7 0.19 0.23 + +*+ ++ + Upper HA VAL 39 - HN THR 41 3.86 14 0.21 0.28 + + +++ ++ +++*+++ Upper HB THR 41 - HN THR 42 3.11 7 0.21 0.66 + + + + * + + Upper HA THR 41 - HN THR 42 2.74 6 0.10 0.63 + + + + * + Upper HB VAL 43 - HN ASP- 44 3.18 1 0.04 0.22 * Upper HA VAL 38 - HN VAL 39 3.27 20 0.29 0.30 +++++++++++++++++*++ Upper HB2 MET 46 - HN ARG+ 47 4.07 6 0.17 0.23 + + + + * + Upper HA GLN 49 - HB3 LEU 50 4.66 1 0.04 0.25 * Upper HB2 PHE 51 - HN ASP- 52 4.29 4 0.09 0.26 ++ + * Upper HB3 PHE 51 - HN ASP- 52 4.29 1 0.02 0.23 * Upper HN ASP- 55 - HA ASP- 55 2.62 1 0.06 0.22 * Upper HB2 GLN 56 - HN LEU 57 3.92 11 0.23 0.47 +++ +*+ + + +++ Upper HN GLN 56 - HB3 GLN 56 3.33 19 0.39 0.53 +*+++++++++++++++++ Upper HA GLN 56 - HB2 LEU 57 4.17 20 0.37 0.44 ++++++++++++++*+++++ Upper HA GLN 56 - HB3 LEU 57 4.17 20 0.35 0.43 ++++++*+++++++++++++ Upper HB THR 62 - HN ASP- 63 3.76 18 0.31 0.75 ++++ +++++++++++*+ + Upper HA ASP- 63 - HA2 GLY 64 4.26 15 0.22 0.27 + +++++ *++ +++++ + Upper HA ASP- 63 - HA1 GLY 64 4.26 20 0.30 0.49 ++++++++++++*+++++++ Upper HN LYS+ 66 - HB3 LYS+ 66 3.14 8 0.14 0.47 * ++ + + + + + Upper HN LYS+ 66 - HB2 LYS+ 66 3.14 6 0.10 0.39 ++ + + + * Upper HA ASP- 70 - HN LEU 71 3.21 20 0.35 0.39 ++*+++++++++++++++++ Upper HA ASP- 75 - HB2 ASP- 75 2.83 1 0.01 0.21 * Upper HA ASP- 75 - HB3 ASP- 75 2.83 11 0.16 0.22 ++ +++ + + *++ + Upper HN ASP- 75 - HB2 ASP- 75 3.08 2 0.06 0.37 + * Upper HA ARG+ 78 - HB ILE 79 3.80 18 0.32 0.58 +++++++ +++++++++* + Upper HB ILE 9 - HN THR 10 3.83 10 0.22 0.37 + + +++*+ ++ + Upper HB2 ASP- 83 - HN VAL 84 3.92 2 0.02 0.27 * + Upper HN VAL 84 - HB VAL 84 3.30 1 0.07 0.21 * Upper HN ASP- 90 - HB2 ASP- 90 3.21 1 0.05 0.24 * Upper HN ASP- 112 - HA SER 113 3.30 20 0.33 0.36 ++*+++++++++++++++++ Upper HA VAL 97 - HN GLU- 98 2.62 6 0.11 0.41 * + + ++ + Upper HA ASP- 52 - HN GLY 53 3.30 7 0.09 0.28 * ++ + + ++ Upper HB3 ASP- 52 - HN GLY 53 3.33 3 0.08 0.47 + * + Upper HG LEU 68 - HB VAL 73 5.50 1 0.01 0.20 * Upper HN LEU 68 - HG LEU 68 2.99 3 0.12 0.64 + + * Upper HB2 PHE 16 - HD3 PRO 17 4.29 7 0.13 0.30 + + + +*++ Upper HB3 PHE 16 - HD3 PRO 17 4.29 7 0.14 0.43 + + + ++*+ Upper HA ALA 24 - HG LEU 68 4.01 1 0.05 0.42 * Upper HG2 MET 26 - HN LEU 31 4.94 1 0.05 0.25 * Upper HG3 MET 26 - HN LEU 31 4.94 1 0.02 0.21 * Upper HN LYS+ 34 - HG2 LYS+ 34 4.29 4 0.11 0.27 + + *+ Upper HN GLU- 36 - HG3 GLU- 36 4.04 20 0.27 0.32 +++++++++++++*++++++ Upper HB3 GLN 49 - HB2 HIS 80 5.50 2 0.07 0.47 * + Upper HG2 GLN 49 - HN LEU 50 4.60 2 0.02 0.27 * + Upper HG3 GLN 56 - HN LEU 57 5.16 2 0.07 0.45 + * Upper HA PHE 51 - HG3 LYS+ 58 5.47 1 0.02 0.33 * Upper HN LEU 61 - HG LEU 61 3.73 3 0.04 0.27 + * + Upper HN LYS+ 66 - HG2 LYS+ 66 4.54 3 0.09 0.21 * + + Upper HA LEU 68 - HG LEU 71 3.80 2 0.05 0.24 * + Upper HG LEU 50 - HA VAL 73 3.92 6 0.16 0.38 + +* ++ + Upper HN ASP- 6 - HB3 ASP- 75 4.11 1 0.04 0.34 * Upper HB2 GLN 49 - HB2 HIS 80 5.50 2 0.04 0.33 + * Upper HB3 ASP- 52 - QE TYR 77 7.63 6 0.18 0.66 ++ + * ++ Upper HB2 ASP- 52 - QE TYR 77 7.63 2 0.05 0.24 + * Upper HG LEU 50 - HA ILE 79 4.32 11 0.21 0.48 ++ +++ + * ++++ Upper HB3 TYR 5 - QD1 LEU 7 5.60 1 0.03 0.21 * Upper HB2 TYR 5 - QD1 LEU 7 5.60 1 0.02 0.21 * Upper HA GLU- 36 - QG2 THR 41 4.95 7 0.15 0.35 + + + ++ * + Upper HG LEU 50 - QD1 ILE 79 3.74 1 0.04 0.46 * Upper HN ALA 24 - HN GLY 25 3.11 1 0.02 0.30 * Upper HN GLY 25 - HA MET 26 4.23 10 0.18 0.30 + ++++ + * + + + Upper HB3 HIS 80 - HN ALA 81 4.23 3 0.14 0.20 + +* Upper HN HIS 80 - HN ALA 81 4.20 9 0.19 0.27 + + + ++ * + ++ Upper HA THR 10 - HN ALA 81 4.23 19 0.33 0.42 ++++++ +++++++*+++++ Upper HA LEU 50 - HN HIS 80 3.98 2 0.12 0.25 + * Upper HA ILE 9 - HN ILE 79 3.55 7 0.15 0.27 + *+ + +++ Upper HN ARG+ 47 - HA ALA 81 3.83 19 0.29 0.40 +++++++++*+++ ++++++ Upper HN MET 46 - HN ARG+ 47 4.11 20 0.25 0.35 +++++++++++++*++++++ Upper HN GLN 49 - HA ILE 79 3.83 17 0.29 0.45 ++ ++++++++ +++ +*++ Upper HN TYR 5 - HN ALA 24 3.83 3 0.11 0.24 + * + Upper HA GLU- 3 - HN ALA 24 4.45 1 0.02 0.23 * Upper HN ALA 24 - HN MET 26 4.01 5 0.17 0.61 + + + + * Upper HB2 ASP- 6 - HN LEU 7 3.92 10 0.20 0.56 ++++++ *+ + + Upper HB3 ASP- 6 - HN LEU 7 3.92 13 0.31 0.57 ++++++ ++ +* + ++ Upper HN LEU 7 - HA LYS+ 20 4.82 3 0.09 0.25 + + * Upper HN LYS+ 20 - HN LYS+ 21 3.89 20 0.49 0.56 +++++++*++++++++++++ Upper HN ILE 48 - HA GLN 49 4.07 20 0.64 0.68 +++++++++++++++*++++ Upper HN GLU- 98 - HA LYS+ 99 3.42 20 0.30 0.34 +++++++++++++++*++++ Upper HN VAL 97 - HN GLU- 98 3.76 6 0.12 0.45 + + + ++ * Upper HN ASP- 6 - HB3 ASP- 6 3.14 7 0.14 0.48 + ++ *+ ++ Upper HN ASP- 6 - HN TYR 77 3.05 20 0.83 1.16 +++++++++++++++++++* Upper HB VAL 4 - HN TYR 5 3.24 8 0.20 0.30 + ++ +++ + * Upper HA LEU 68 - HN ASP- 70 3.83 15 0.28 0.38 +++ ++++++ + + ++*+ Upper HN ASP- 63 - HB3 ASP- 63 3.02 17 0.41 0.61 + +++++ ++++++*++++ Upper HN ASP- 63 - HB2 ASP- 63 3.02 1 0.05 0.20 * Upper HN ASP- 63 - HN GLY 64 4.29 5 0.08 0.34 + ++ + * Upper HB3 ASP- 83 - HN VAL 84 3.92 2 0.02 0.23 + * Upper HN MET 26 - HN SER 27 4.04 20 0.60 0.62 ++++++++++++*+++++++ Upper HB3 ASN 12 - HN ALA 13 4.04 1 0.11 0.21 * Upper HA ASP- 75 - HN TYR 77 3.49 1 0.04 0.63 * Upper HA MET 26 - HN SER 27 2.52 1 0.07 0.30 * Upper HN SER 27 - HN ASP- 30 3.92 1 0.08 0.24 * Upper HN LYS+ 109 - HN ARG+ 110 3.73 20 0.59 0.81 +++++++++++*++++++++ Upper HA LYS+ 69 - HN VAL 73 3.73 1 0.03 0.25 * Upper HB2 SER 45 - HN MET 46 3.98 7 0.19 0.25 + + + ++ +* Upper HN ASP- 54 - HB3 ASP- 54 3.30 9 0.18 0.51 *++ ++ + + + + Upper HN LYS+ 21 - HB2 LYS+ 21 2.93 1 0.03 0.48 * Upper HN LYS+ 21 - HB3 LYS+ 21 2.93 1 0.02 0.46 * Upper HA ASP- 6 - HN LYS+ 21 4.38 11 0.19 0.28 ++* + ++++ + + + Upper HN GLY 59 - HN GLU- 60 4.11 19 0.26 0.31 ++++*++++++++++++ ++ Upper HN TYR 77 - HN ARG+ 78 3.95 20 0.66 0.69 ++++*+++++++++++++++ Upper HN THR 10 - HN ILE 79 4.11 5 0.17 0.26 + + + *+ Upper HB2 ASP- 63 - HN LYS+ 66 4.11 3 0.04 0.33 + *+ Upper HA ASP- 63 - HN LYS+ 66 4.01 17 0.44 0.60 ++++++++ +++ +++++ * Upper HN ASP- 52 - HB3 ASP- 52 3.33 1 0.02 0.23 * Upper HN ASP- 52 - HB2 ASP- 52 3.33 1 0.03 0.35 * Upper HN ASP- 52 - HA LEU 57 3.95 2 0.03 0.26 * + Upper HN LYS+ 34 - HB3 LYS+ 34 2.93 1 0.12 0.22 * Upper HA MET 46 - HN VAL 82 3.14 20 0.65 0.75 +++++++++++++++++*++ Upper HN ASP- 54 - HN ASP- 55 2.87 2 0.07 0.28 + * Upper HN GLY 53 - HN ASP- 55 3.95 7 0.17 0.44 +* ++ + + + Upper HB3 LEU 68 - HN LYS+ 69 3.61 15 0.26 0.48 +++++++++++ ++ +* Upper HB2 ASP- 63 - HN ALA 65 4.63 3 0.05 0.37 + *+ Upper HN LEU 35 - HB VAL 38 3.49 20 0.69 0.76 +++++++++++++++*++++ Upper HB2 LEU 37 - HN VAL 38 3.64 20 0.80 0.84 +++++++++++*++++++++ Upper HN VAL 38 - HB VAL 39 4.11 20 0.44 0.48 +++++++++++++++++++* Upper HA PHE 51 - HN GLN 56 4.20 5 0.17 0.34 + + + *+ Upper HN ASP- 75 - HB3 ASP- 75 3.08 5 0.10 0.59 + * + + + Upper HB2 ARG+ 74 - HN ASP- 75 3.11 8 0.19 0.33 * + + + ++ + + Upper HA ARG+ 74 - HN ASP- 75 2.74 1 0.05 0.32 * Upper HN ASP- 75 - HN GLY 76 4.04 19 0.35 0.51 +++++++++++*++++++ + Upper HN LEU 37 - HN VAL 39 3.70 14 0.21 0.23 ++ +*+++++ + + +++ Upper HB2 GLU- 36 - HN LEU 37 3.49 8 0.18 0.23 +++ ++ + + * Upper HN THR 2 - HN GLU- 3 3.64 20 0.66 0.67 +++++++*++++++++++++ Upper HN LYS+ 66 - HN SER 67 3.95 20 0.42 0.46 +*++++++++++++++++++ Upper HN SER 67 - HN LYS+ 69 4.38 18 0.32 0.53 ++++++++++++++++*+ Upper HA ASP- 105 - HN THR 106 3.18 1 0.03 0.40 * Upper HA LEU 61 - HN THR 62 2.87 20 0.58 0.75 ++++++++++++++++++*+ Upper HB3 ASP- 63 - HN GLY 64 3.95 2 0.10 0.20 + * Upper HB2 ASP- 63 - HN GLY 64 3.95 7 0.16 0.31 ++ + + *++ Upper HN THR 42 - HN VAL 43 4.07 19 0.42 0.52 +*+++++++++++ ++++++ Upper HN THR 11 - HN ASN 12 3.52 20 0.87 0.87 ++++++*+++++++++++++ Upper HB2 ASP- 52 - HN GLY 53 3.33 11 0.19 0.44 + + + +++*+ ++ + Upper HN GLY 53 - HA TYR 77 4.35 5 0.18 0.41 + * + ++ Upper HB2 LYS+ 58 - HN GLY 59 3.36 2 0.06 0.61 *+ Upper HB3 LYS+ 58 - HN GLY 59 3.36 1 0.06 0.58 * Upper HN LEU 28 - HN LYS+ 66 4.23 6 0.14 0.25 + *+ + + + Upper HN SER 27 - HN LEU 28 4.14 17 0.24 0.34 ++ ++++++++ +++ +++* Upper HA TYR 100 - HN GLU- 101 2.68 1 0.02 0.47 * Upper HN VAL 4 - HN ALA 24 3.95 7 0.19 0.28 + + ++++* Upper HN MET 18 - HN GLU- 19 4.07 3 0.18 0.33 * ++ Upper HN GLU- 19 - HN LYS+ 20 3.58 20 0.81 0.94 ++++++*+++++++++++++ Upper HN SER 45 - HN VAL 84 4.88 1 0.07 0.21 * Upper HN ILE 48 - HN LEU 61 4.38 5 0.14 0.25 + + + +* Upper HN ASP- 54 - HN GLN 56 3.30 3 0.10 0.36 * + + Upper HN LEU 50 - HN LEU 61 3.89 10 0.21 0.34 + ++ + + + +*++ Upper HN LEU 61 - HA THR 62 4.63 20 0.46 0.60 +++++++++++++++++*++ Upper HA PHE 51 - HN LEU 57 4.66 1 0.06 0.21 * Upper HN LYS+ 69 - HN GLY 72 4.73 1 0.03 0.27 * Upper HA ILE 48 - HN VAL 82 3.76 20 0.34 0.50 +++++++++*++++++++++ Upper HN VAL 82 - HN ASP- 83 4.07 1 0.16 0.24 * Upper HN ASP- 105 - HN THR 106 3.58 5 0.08 0.37 *+ + + + Upper HN TYR 22 - HA PRO 23 4.32 20 0.49 0.57 ++++++++*+++++++++++ Upper HN LEU 35 - HB3 GLU- 36 4.66 20 0.28 0.40 ++++++*+++++++++++++ Upper HA2 GLY 64 - HN LYS+ 66 4.32 16 0.22 0.29 +++++ +++ ++ ++++* + Upper HN LYS+ 69 - HB3 ASP- 70 4.97 1 0.14 0.25 * Upper HB3 ARG+ 74 - HN TYR 77 4.85 4 0.13 0.27 + * + + Upper HB ILE 79 - HN HIS 80 4.26 2 0.13 0.23 + * Upper HA THR 85 - HN GLY 86 3.05 20 0.23 0.26 +++++++++*++++++++++ Upper HB3 TYR 100 - HN GLU- 101 3.83 1 0.01 0.21 * Upper HN PHE 51 - HA LEU 57 4.85 1 0.07 0.23 * Upper HN THR 42 - HB THR 42 3.55 1 0.04 0.32 * Upper HA ASN 29 - HN ASP- 30 3.27 20 0.30 0.33 +*++++++++++++++++++ Upper HA LYS+ 34 - HN LEU 37 3.08 20 0.34 0.38 ++++++++*+++++++++++ Upper HN THR 11 - HB THR 11 3.21 10 0.21 0.33 + ++ +* +++ ++ Upper HN THR 14 - HN ASP- 15 2.77 20 1.56 1.57 ++++++++++++*+++++++ Upper QE PHE 51 - HN LEU 57 7.62 1 0.02 0.22 * Upper HN GLU- 36 - HG2 GLU- 36 4.04 20 0.35 0.39 ++++++++++++++*+++++ Upper HG LEU 50 - HN TYR 77 5.10 19 0.50 1.01 ++++++ +++*+++++++++ Upper HN GLN 56 - HG2 GLN 56 3.83 1 0.03 0.24 * Upper QE TYR 5 - HN ASP- 75 7.63 6 0.10 0.30 + +* +++ Upper QE TYR 5 - HN ASP- 70 7.63 1 0.02 0.22 * Upper HN ALA 65 - HG LEU 71 5.50 12 0.23 0.39 *+ +++++ + ++++ Upper HG LEU 7 - HN TYR 77 5.50 1 0.02 0.34 * Upper QG2 THR 10 - HN THR 14 6.53 1 0.01 0.27 * Upper QB GLU- 19 - HN LYS+ 21 5.67 1 0.04 0.21 * Upper HN LEU 50 - QB LYS+ 58 4.99 1 0.01 0.23 * Upper HG LEU 50 - QB ASP- 52 5.95 11 0.16 0.39 + +++++ + + ++ * Upper HN GLY 53 - QB GLN 56 4.02 5 0.14 0.34 + ++ +* Upper HB2 ASP- 54 - HE22 GLN 56 7.23 1 0.04 0.26 * Upper QG LYS+ 66 - HN ASP- 70 5.61 1 0.03 0.30 * Upper HN ASP- 75 - QB ASP- 75 2.82 2 0.04 0.21 + * Angle PSI THR 2 114.00 138.00 13 5.21 5.98 + + +++ ++ +++ +* + Angle PHI TYR 5 236.00 262.00 1 2.64 5.08 * Angle PSI TYR 5 112.00 140.00 11 6.04 13.65 ++++ + + ++++* Angle PSI ASP- 6 116.00 142.00 2 1.41 6.06 * + Angle PHI LEU 7 235.00 273.00 2 1.82 6.69 + * Angle PHI THR 14 243.00 267.00 20 6.22 7.39 +++++++++++++++*++++ Angle PSI LEU 35 309.00 331.00 19 6.65 7.54 +++++++++*+++ ++++++ Angle PHI LEU 37 285.00 305.00 17 6.23 8.46 ++++++++ ++ +++ +++* Angle PHI LEU 50 223.00 251.00 11 5.01 9.09 +++ +* ++ ++++ Angle PSI PHE 51 123.00 169.00 4 2.23 6.47 * + + + Angle PSI THR 62 358.00 18.00 9 4.32 6.15 * + +++ + ++ + Angle PSI SER 67 151.00 179.00 2 3.38 5.86 + * Angle PHI LYS+ 69 285.00 305.00 1 1.79 5.16 * Angle PHI ASP- 70 282.00 302.00 4 3.84 5.83 ++ * + Angle PHI GLY 76 76.00 96.00 7 4.11 6.27 ++ + +* + + Angle PSI TYR 77 118.00 156.00 3 3.28 8.15 + + * Angle PSI LYS+ 109 118.00 158.00 1 4.17 5.34 * 208 violated distance constraints. 17 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.58 +/- 0.10 A (0.38..0.76 A) Average heavy atom RMSD to mean : 1.18 +/- 0.15 A (1.00..1.74 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 1.00 0.54 0.66 0.56 0.51 1.00 0.96 1.01 0.78 0.70 0.83 0.94 0.60 0.78 0.68 0.97 0.88 0.88 1.06 0.55 2 1.81 0.80 0.95 0.83 0.77 0.83 0.82 0.92 1.01 1.07 0.59 0.91 0.88 1.07 0.69 0.98 1.26 1.09 0.87 0.69 3 1.15 1.63 0.66 0.48 0.46 0.93 0.89 0.97 0.78 0.75 0.73 0.85 0.61 0.83 0.63 0.90 0.96 0.83 0.95 0.49 4 1.62 1.79 1.54 0.63 0.57 0.72 0.90 0.87 0.73 0.59 0.76 0.83 0.73 0.59 0.71 0.68 0.70 1.04 1.02 0.47 5 1.52 1.70 1.50 1.62 0.48 0.96 0.92 1.05 0.87 0.77 0.72 0.90 0.58 0.86 0.59 0.94 0.97 0.87 1.00 0.53 6 1.58 1.55 1.52 1.30 1.45 0.84 0.83 0.90 0.72 0.63 0.67 0.78 0.59 0.68 0.56 0.72 0.80 0.85 0.96 0.38 7 1.82 1.81 1.75 1.32 1.69 1.56 0.78 0.52 0.90 0.83 0.64 0.84 0.91 0.80 0.75 0.76 1.02 1.06 0.77 0.58 8 1.71 1.83 1.67 1.52 1.76 1.61 1.47 0.67 0.88 0.89 0.78 0.73 0.94 0.94 0.75 0.93 1.12 0.88 0.75 0.61 9 1.80 1.84 1.74 1.53 1.90 1.75 1.41 1.41 1.00 0.90 0.77 0.90 0.97 0.90 0.76 0.94 1.15 1.01 0.82 0.66 10 1.68 1.77 1.75 1.68 1.93 1.70 1.73 1.77 1.88 0.49 0.94 0.59 0.97 0.54 0.84 0.60 0.69 1.04 1.02 0.56 11 1.60 1.99 1.62 1.59 1.98 1.75 1.63 1.73 1.75 1.30 0.93 0.62 0.87 0.44 0.79 0.62 0.63 1.01 1.04 0.50 12 1.80 1.52 1.73 1.39 1.56 1.38 1.39 1.74 1.66 1.84 1.93 0.91 0.70 0.98 0.50 0.89 1.13 0.92 0.77 0.53 13 1.72 1.76 1.69 1.67 1.96 1.70 1.71 1.66 1.74 1.34 1.21 1.84 0.98 0.74 0.83 0.65 0.85 0.92 1.02 0.57 14 1.61 1.74 1.56 1.55 1.47 1.43 1.51 1.72 1.58 1.89 1.82 1.51 1.89 0.97 0.65 0.98 1.01 0.88 0.97 0.58 15 1.74 1.99 1.77 1.58 1.99 1.77 1.59 1.84 1.83 1.33 1.02 1.80 1.22 1.90 0.88 0.52 0.56 1.13 1.06 0.56 16 1.75 1.61 1.61 1.50 1.42 1.46 1.47 1.61 1.64 1.86 1.89 1.25 1.84 1.46 1.88 0.91 1.04 0.81 0.84 0.45 17 1.70 2.04 1.76 1.52 1.86 1.65 1.56 1.81 1.71 1.56 1.41 1.78 1.44 1.77 1.33 1.90 0.62 1.17 1.03 0.59 18 1.64 2.20 1.70 1.54 1.82 1.74 1.64 1.78 1.80 1.58 1.35 1.90 1.61 1.76 1.42 1.94 1.15 1.19 1.17 0.73 19 1.84 2.31 1.86 2.26 2.18 2.16 2.28 2.09 2.21 2.24 2.13 2.22 2.00 2.19 2.28 2.19 2.27 2.22 1.02 0.76 20 1.62 1.87 1.60 1.56 1.57 1.69 1.53 1.55 1.62 1.84 1.90 1.62 1.87 1.68 1.90 1.60 1.64 1.68 2.09 0.73 mean 1.12 1.34 1.08 1.00 1.22 1.05 1.07 1.16 1.20 1.20 1.14 1.14 1.14 1.15 1.18 1.15 1.15 1.19 1.74 1.17 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.81 +/- 0.18 A (0.51..1.06 A) (heavy): 1.67 +/- 0.16 A (1.15..1.84 A) Structure 2 (bb ): 0.91 +/- 0.16 A (0.59..1.26 A) (heavy): 1.83 +/- 0.21 A (1.52..2.31 A) Structure 3 (bb ): 0.77 +/- 0.16 A (0.46..0.97 A) (heavy): 1.64 +/- 0.15 A (1.15..1.86 A) Structure 4 (bb ): 0.76 +/- 0.14 A (0.57..1.04 A) (heavy): 1.58 +/- 0.20 A (1.30..2.26 A) Structure 5 (bb ): 0.79 +/- 0.18 A (0.48..1.05 A) (heavy): 1.73 +/- 0.22 A (1.42..2.18 A) Structure 6 (bb ): 0.70 +/- 0.15 A (0.46..0.96 A) (heavy): 1.62 +/- 0.19 A (1.30..2.16 A) Structure 7 (bb ): 0.84 +/- 0.13 A (0.52..1.06 A) (heavy): 1.62 +/- 0.21 A (1.32..2.28 A) Structure 8 (bb ): 0.86 +/- 0.10 A (0.67..1.12 A) (heavy): 1.70 +/- 0.15 A (1.41..2.09 A) Structure 9 (bb ): 0.90 +/- 0.14 A (0.52..1.15 A) (heavy): 1.73 +/- 0.18 A (1.41..2.21 A) Structure 10 (bb ): 0.81 +/- 0.17 A (0.49..1.04 A) (heavy): 1.72 +/- 0.23 A (1.30..2.24 A) Structure 11 (bb ): 0.77 +/- 0.18 A (0.44..1.07 A) (heavy): 1.66 +/- 0.30 A (1.02..2.13 A) Structure 12 (bb ): 0.80 +/- 0.15 A (0.50..1.13 A) (heavy): 1.68 +/- 0.24 A (1.25..2.22 A) Structure 13 (bb ): 0.83 +/- 0.12 A (0.59..1.02 A) (heavy): 1.68 +/- 0.23 A (1.21..2.00 A) Structure 14 (bb ): 0.83 +/- 0.16 A (0.58..1.01 A) (heavy): 1.69 +/- 0.20 A (1.43..2.19 A) Structure 15 (bb ): 0.80 +/- 0.21 A (0.44..1.13 A) (heavy): 1.69 +/- 0.31 A (1.02..2.28 A) Structure 16 (bb ): 0.75 +/- 0.13 A (0.50..1.04 A) (heavy): 1.68 +/- 0.23 A (1.25..2.19 A) Structure 17 (bb ): 0.83 +/- 0.18 A (0.52..1.17 A) (heavy): 1.68 +/- 0.26 A (1.15..2.27 A) Structure 18 (bb ): 0.94 +/- 0.22 A (0.56..1.26 A) (heavy): 1.71 +/- 0.26 A (1.15..2.22 A) Structure 19 (bb ): 0.98 +/- 0.12 A (0.81..1.19 A) (heavy): 2.16 +/- 0.13 A (1.84..2.31 A) Structure 20 (bb ): 0.96 +/- 0.12 A (0.75..1.17 A) (heavy): 1.71 +/- 0.16 A (1.53..2.09 A) Mean structure (bb ): 0.58 +/- 0.10 A (0.38..0.76 A) (heavy): 1.18 +/- 0.15 A (1.00..1.74 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.17 2.76 0.00 0.00 2 THR : 1.05 1.34 0.17 0.77 3 GLU- : 0.47 1.13 0.21 0.74 4 VAL : 0.35 0.42 0.08 0.14 5 TYR : 0.33 2.44 0.05 2.45 6 ASP- : 0.36 1.23 0.07 1.17 7 LEU : 0.40 0.95 0.08 0.76 8 GLU- : 0.38 1.12 0.06 1.01 9 ILE : 0.24 0.42 0.03 0.25 10 THR : 0.21 0.30 0.06 0.19 11 THR : 0.25 0.28 0.02 0.06 12 ASN : 0.37 0.91 0.03 0.86 13 ALA : 0.38 0.42 0.04 0.07 14 THR : 0.34 0.36 0.02 0.07 15 ASP- : 0.44 0.92 0.04 0.71 16 PHE : 0.51 2.21 0.06 2.05 17 PRO : 0.49 0.58 0.05 0.08 18 MET : 0.41 0.85 0.03 0.68 19 GLU- : 0.41 1.06 0.04 0.99 20 LYS+ : 0.36 0.93 0.06 0.87 21 LYS+ : 0.30 0.81 0.03 0.72 22 TYR : 0.25 0.80 0.02 0.68 23 PRO : 0.27 0.30 0.03 0.05 24 ALA : 0.30 0.35 0.05 0.12 25 GLY : 0.28 0.28 0.05 0.07 26 MET : 0.27 0.78 0.06 0.75 27 SER : 0.36 0.40 0.04 0.05 28 LEU : 0.41 0.48 0.02 0.18 29 ASN : 0.48 1.05 0.02 1.02 30 ASP- : 0.43 0.76 0.02 0.54 31 LEU : 0.40 0.71 0.03 0.54 32 LYS+ : 0.42 0.86 0.03 0.87 33 LYS+ : 0.36 1.14 0.01 1.11 34 LYS+ : 0.31 1.17 0.01 1.09 35 LEU : 0.32 0.74 0.01 0.59 36 GLU- : 0.30 0.66 0.01 0.55 37 LEU : 0.34 0.39 0.02 0.05 38 VAL : 0.40 0.44 0.03 0.05 39 VAL : 0.42 0.50 0.03 0.12 40 GLY : 0.42 0.44 0.03 0.06 41 THR : 0.51 0.77 0.14 0.56 42 THR : 0.49 0.55 0.12 0.26 43 VAL : 0.51 0.64 0.06 0.20 44 ASP- : 0.46 0.81 0.04 0.56 45 SER : 0.37 0.39 0.03 0.05 46 MET : 0.30 0.86 0.03 0.80 47 ARG+ : 0.27 1.68 0.04 1.72 48 ILE : 0.26 0.60 0.03 0.51 49 GLN : 0.22 0.82 0.05 0.78 50 LEU : 0.27 0.53 0.04 0.33 51 PHE : 0.41 1.30 0.12 1.41 52 ASP- : 0.85 1.46 0.43 1.25 53 GLY : 1.57 1.60 0.83 1.04 54 ASP- : 1.36 2.43 0.75 1.48 55 ASP- : 0.79 1.35 0.25 0.70 56 GLN : 0.56 1.14 0.10 0.79 57 LEU : 0.58 0.86 0.05 0.43 58 LYS+ : 0.70 1.33 0.06 0.85 59 GLY : 0.64 0.64 0.09 0.16 60 GLU- : 0.48 1.13 0.07 1.02 61 LEU : 0.39 0.87 0.10 0.74 62 THR : 0.58 0.90 0.09 0.51 63 ASP- : 0.53 1.35 0.21 1.02 64 GLY : 0.51 0.54 0.15 0.14 65 ALA : 0.38 0.42 0.07 0.12 66 LYS+ : 0.36 0.84 0.05 0.93 67 SER : 0.35 0.37 0.05 0.07 68 LEU : 0.34 0.66 0.02 0.46 69 LYS+ : 0.35 0.70 0.01 0.52 70 ASP- : 0.42 0.77 0.02 0.56 71 LEU : 0.46 0.67 0.04 0.31 72 GLY : 0.46 0.50 0.07 0.16 73 VAL : 0.51 0.80 0.28 0.66 74 ARG+ : 0.62 1.92 0.27 1.42 75 ASP- : 0.42 1.16 0.10 1.06 76 GLY : 0.41 0.44 0.04 0.07 77 TYR : 0.31 2.14 0.04 2.21 78 ARG+ : 0.29 2.03 0.05 2.02 79 ILE : 0.20 0.55 0.04 0.50 80 HIS : 0.23 0.29 0.06 0.15 81 ALA : 0.21 0.23 0.02 0.03 82 VAL : 0.23 0.33 0.04 0.15 83 ASP- : 0.31 0.86 0.04 0.74 84 VAL : 0.40 0.77 0.04 0.63 85 THR : 0.52 0.61 0.03 0.12 86 GLY : 0.54 0.56 0.03 0.07 87 GLY : 0.61 0.65 0.08 0.23 88 ASN : 0.61 0.83 0.12 0.64 89 GLU- : 0.68 1.25 0.13 1.11 90 ASP- : 0.79 1.58 0.16 1.20 91 PHE : 0.73 1.15 0.07 0.73 92 LYS+ : 0.74 1.61 0.08 1.46 93 ASP- : 0.81 1.44 0.05 1.06 94 GLU- : 0.89 1.59 0.15 1.14 95 SER : 0.93 1.45 0.36 1.02 96 MET : 1.53 3.31 0.94 3.29 97 VAL : 2.28 3.16 0.74 1.96 98 GLU- : 3.00 4.19 0.69 2.59 99 LYS+ : 3.42 5.00 0.67 2.63 100 TYR : 3.95 5.20 0.56 3.67 101 GLU- : 5.19 6.22 0.67 2.54 102 MET : 6.21 7.05 0.58 2.20 103 SER : 7.16 7.40 0.65 1.55 104 ASP- : 8.26 8.63 0.48 1.92 105 ASP- : 9.40 9.93 0.51 1.95 106 THR : 10.49 10.79 0.53 1.53 107 TYR : 11.64 12.78 0.42 3.03 108 GLY : 12.99 13.13 0.60 0.91 109 LYS+ : 14.11 14.56 0.80 2.91 110 ARG+ : 15.40 16.59 0.88 4.09 111 THR : 16.75 16.84 0.53 1.74 112 ASP- : 18.21 18.65 0.79 2.41 113 SER : 19.23 19.35 0.81 1.89 114 VAL : 20.94 21.26 0.71 2.02 115 ARG+ : 22.41 23.46 0.63 3.32 116 ALA : 23.96 24.09 0.50 0.99 117 TRP : 25.42 25.57 0.64 4.05 118 LYS+ : 26.70 27.16 0.66 2.29 119 LYS+ : 28.36 29.52 0.80 2.66 120 LYS+ : 29.37 30.50 0.00 0.00