Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.74 92 55.6 1.31 7 11.9 0.38 10 149.3 8.26 2 33.89 101 58.3 1.33 6 11.5 0.42 15 172.6 10.75 3 33.90 95 57.7 1.30 4 13.0 0.32 12 164.7 11.35 4 34.23 95 57.9 1.34 6 12.3 0.44 12 159.6 9.42 5 34.24 101 57.7 1.31 7 12.1 0.36 12 173.2 11.79 6 34.27 93 59.5 1.34 4 11.8 0.28 13 173.5 9.43 7 34.36 99 58.8 1.32 4 12.2 0.37 13 195.2 13.32 8 34.49 97 58.9 1.32 7 12.4 0.31 9 159.7 11.36 9 34.63 103 59.2 1.33 5 13.7 0.30 13 173.5 13.39 10 34.70 103 57.9 1.32 9 11.1 0.43 12 174.4 13.29 11 34.73 95 58.6 1.33 7 12.4 0.30 14 170.2 8.95 12 34.92 98 59.7 1.33 7 12.4 0.45 12 182.5 9.26 13 35.03 106 60.8 1.34 4 11.5 0.29 13 185.3 10.42 14 35.06 104 59.3 1.31 6 10.8 0.37 13 185.3 14.69 15 35.15 106 60.1 1.34 7 11.1 0.45 12 186.9 9.92 16 35.18 109 61.3 1.31 7 14.0 0.34 8 162.4 13.37 17 35.26 103 59.4 1.33 4 11.1 0.40 15 192.2 14.00 18 35.42 102 59.8 1.28 10 13.4 0.47 17 190.2 9.83 19 35.49 90 57.8 1.32 6 10.9 0.32 14 169.9 9.95 20 35.50 101 60.3 1.35 4 13.1 0.34 12 166.5 10.66 Ave 34.66 100 58.9 1.32 6 12.1 0.37 13 174.3 11.17 +/- 0.66 5 1.3 0.02 2 0.9 0.06 2 12.0 1.85 Min 32.74 90 55.6 1.28 4 10.8 0.28 8 149.3 8.26 Max 35.50 109 61.3 1.35 10 14.0 0.47 17 195.2 14.69 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 13 - HN ASN 15 2.71 20 0.71 0.88 ++++++++++++*+++++++ Upper HA PRO 59 - HN LYS+ 60 2.40 20 1.04 1.08 *+++++++++++++++++++ Upper HA LYS+ 44 - HB VAL 47 2.93 1 0.05 0.33 * Upper HA SER 27 - HN ASP- 28 2.40 7 0.14 0.49 +++ +*+ + Upper HA ARG+ 53 - HN GLU- 54 2.71 20 0.81 0.92 +++++++++++*++++++++ Upper HN ARG+ 53 - HA ARG+ 53 2.59 10 0.18 0.24 + ++ + ++++ + * Upper HA ASP- 82 - HB3 ASP- 82 2.74 13 0.22 0.29 ++*++ + ++ +++++ Upper HA ARG+ 84 - HB2 ARG+ 84 2.49 10 0.24 0.55 +++ ++ ++ ++ * Upper HA LYS+ 108 - HN GLU- 109 2.40 12 0.21 0.28 + + *+ +++++ +++ Upper HA LYS+ 108 - HN LYS+ 110 2.40 20 0.53 0.73 ++++++++++*+++++++++ Upper HA LEU 74 - HN VAL 122 2.56 1 0.06 0.27 * Upper HA ARG+ 84 - HB3 ARG+ 84 2.49 9 0.17 0.42 +++ ++ ++ *+ Upper HA LEU 90 - HN GLY 92 2.46 20 0.64 0.89 ++++++++*+++++++++++ Upper HN ASP- 82 - HB3 ASP- 82 2.83 9 0.19 0.32 + + ++ + + +*+ Upper HN VAL 94 - HB VAL 94 2.49 9 0.17 0.39 + + ++ + + +* + Upper HA LYS+ 108 - HB3 LYS+ 108 2.43 8 0.27 0.58 + ++ + + + *+ Upper HN LYS+ 55 - HB3 LYS+ 55 3.27 1 0.05 0.53 * Upper HA VAL 87 - HB VAL 87 2.56 3 0.07 0.45 * + + Upper HN VAL 73 - HB VAL 73 2.43 1 0.05 0.24 * Upper HA ASN 15 - HB3 GLU- 18 3.21 20 1.07 1.09 +++++*++++++++++++++ Upper HN TRP 51 - HB2 TRP 51 2.59 20 0.89 0.98 ++++++++++++++++*+++ Upper HA VAL 62 - HB VAL 62 2.65 2 0.04 0.37 + * Upper HA THR 24 - HB THR 24 2.40 20 0.35 0.44 ++++*+++++++++++++++ Upper HN THR 38 - HA THR 38 2.56 20 0.36 0.38 ++++++++++++++++*+++ Upper HA THR 79 - HB THR 79 2.65 8 0.17 0.35 +++ + *+ + + Upper HN SER 69 - HB2 SER 69 3.21 1 0.01 0.28 * Upper HA VAL 40 - HN LYS+ 44 3.24 20 0.29 0.37 +++++++++++++++++*++ Upper HA VAL 80 - HN TYR 83 3.45 1 0.02 0.34 * Upper HA ASN 15 - HB2 GLU- 18 3.21 3 0.17 0.22 * + + Upper HN GLU- 18 - HB3 GLU- 18 3.21 20 0.65 0.70 +++++++++++++++++*++ Upper HN HIS+ 98 - HB3 HIS+ 98 3.18 20 0.31 0.35 ++++++++++++++*+++++ Upper HB2 HIS+ 98 - HN VAL 99 3.64 13 0.23 0.37 +* +++ +++ ++ + + + Upper HB THR 38 - HN THR 39 3.14 12 0.22 0.38 +++ ++ *+ + ++++ Upper HN LYS+ 78 - HB2 LYS+ 78 2.99 8 0.16 0.41 + + +++ + * + Upper HA ILE 100 - HB ILE 101 3.27 20 0.97 1.07 +++++++++++++++++*++ Upper HN TYR 83 - HB3 TYR 83 3.05 6 0.11 0.40 * ++ + + + Upper HN LEU 43 - HB2 LEU 43 3.08 9 0.11 0.27 ++ * + ++ + ++ Upper HN LEU 43 - HB3 LEU 43 3.08 11 0.24 0.46 ++ + + + + + +++* Upper HB3 LEU 17 - HN GLU- 18 3.30 20 0.56 0.59 +++++++++++++++++++* Upper HA2 GLY 92 - HN ALA 93 3.05 20 0.42 0.44 +++++++++++++++++*++ Upper HA ASN 57 - HN GLY 58 2.56 2 0.05 0.30 * + Upper HA LEU 74 - HG LEU 74 3.21 1 0.03 0.26 * Upper HB2 LEU 17 - HG LEU 17 2.65 9 0.20 0.33 ++ + ++ + + + * Upper HB3 LEU 17 - HG LEU 17 2.65 19 0.22 0.27 +++++++++++++++++ +* Upper HA GLU- 64 - HG3 GLU- 64 3.27 17 0.28 0.48 + ++++++++++* +++++ Upper HA ASN 15 - HG2 GLU- 18 3.18 12 0.21 0.27 +++ + + ++*+ +++ Upper HB ILE 101 - HG13 ILE 101 2.74 3 0.04 0.29 *+ + Upper HB3 GLU- 18 - HA VAL 94 2.96 1 0.03 0.22 * Upper HN ILE 48 - HG13 ILE 48 3.08 10 0.25 0.59 +*+ + ++ ++++ Upper HG LEU 17 - HA ASP- 36 3.05 20 0.39 0.43 ++++++++++++++++*+++ Upper HA LYS+ 32 - HG3 LYS+ 32 3.24 1 0.03 0.22 * Upper HA ILE 100 - HG13 ILE 100 3.30 5 0.06 0.25 + + * + + Upper HN LEU 17 - HG LEU 17 3.70 20 0.31 0.47 +++++++++++++++++*++ Upper HA ALA 42 - HG2 GLU- 45 3.42 2 0.17 0.24 + * Upper HA GLU- 45 - HG3 GLU- 45 3.33 16 0.22 0.34 ++ ++ ++*+++++++++ Upper HB3 LYS+ 20 - HD2 PRO 31 5.08 18 0.45 1.08 + + ++++++++++++++*+ Upper HA PRO 59 - QG2 ILE 101 4.02 3 0.12 0.25 *+ + Upper QG2 ILE 48 - HB THR 61 3.64 2 0.05 0.26 * + Upper QD1 ILE 48 - HN THR 61 4.02 19 0.38 0.75 ++*+++++++++++++ +++ Upper HA GLU- 45 - QD1 ILE 48 3.43 14 0.20 0.33 ++ +++* ++++++ ++ Upper QD1 ILE 48 - HA VAL 62 3.71 14 0.23 0.39 ++ +++++ +++*++ + Upper HA LEU 23 - QG2 THR 24 4.30 3 0.09 0.27 + * + Upper QD1 ILE 48 - HN SER 49 4.76 3 0.09 0.21 + *+ Upper QG2 THR 46 - HN GLU- 50 4.48 1 0.09 0.21 * Upper HN VAL 65 - HA VAL 65 2.62 20 0.31 0.32 +++++++++++*++++++++ Upper HN LYS+ 66 - HB3 LYS+ 66 3.08 1 0.03 0.48 * Upper HA VAL 65 - HN GLN 102 3.27 1 0.06 0.23 * Upper HN GLN 102 - HN ALA 103 3.45 20 0.74 0.93 +++++++++++++++++++* Upper HN LYS+ 20 - HN MET 97 3.24 12 0.24 0.38 +++++ +*+ ++ + + Upper HB VAL 94 - HN THR 95 3.42 20 0.44 0.60 +++++++++++++*++++++ Upper HN LYS+ 20 - HA THR 96 2.68 4 0.12 0.29 + + * + Upper HN ARG+ 22 - HN VAL 99 3.49 1 0.06 0.21 * Upper HN ALA 33 - HN PHE 34 3.55 20 0.85 0.91 +++++*++++++++++++++ Upper HA ASN 15 - HN LEU 17 2.87 20 0.80 0.84 +++++++*++++++++++++ Upper HN GLU- 50 - HN TRP 51 2.77 9 0.23 0.50 ++++ *+ ++ + Upper HN ILE 68 - HN HIS+ 98 3.39 5 0.15 0.29 * + + + + Upper HN LEU 17 - HN GLU- 18 3.67 20 0.30 0.37 +++++++++++++++++*++ Upper HB2 LEU 17 - HN GLU- 18 3.30 20 1.32 1.35 +++++++++++++++++++* Upper HA GLN 16 - HN LEU 17 2.71 20 0.88 0.89 +++++++++++++++++++* Upper HN LEU 17 - HB3 LEU 17 2.96 20 0.69 0.74 +++++++++++++++*++++ Upper HA1 GLY 92 - HN ALA 93 3.05 1 0.16 0.22 * Upper HN ALA 93 - HN VAL 94 3.14 20 1.06 1.16 +++*++++++++++++++++ Upper HN LYS+ 108 - HA LYS+ 108 2.40 6 0.11 0.43 +* + + ++ Upper HN LYS+ 108 - HB2 LYS+ 108 3.27 15 0.30 0.47 + + +++++ +++*++ ++ Upper HN GLU- 75 - HA GLU- 75 2.40 7 0.12 0.37 + * + ++ ++ Upper HA GLU- 54 - HN LYS+ 55 2.80 20 0.48 0.73 ++++*+++++++++++++++ Upper HN GLU- 109 - HB3 GLU- 109 3.36 5 0.09 0.38 + * + + + Upper HN GLU- 109 - HA GLU- 109 2.43 15 0.33 0.49 ++++ ++ ++* + +++ ++ Upper HA ASN 89 - HN LEU 90 3.02 1 0.03 0.27 * Upper HN VAL 94 - HA VAL 94 2.40 20 0.44 0.46 *+++++++++++++++++++ Upper HA LYS+ 20 - HN LYS+ 32 3.21 17 0.28 0.47 ++++++ ++ +++++++*+ Upper HN ILE 19 - HN LYS+ 32 3.11 1 0.11 0.22 * Upper HA PRO 104 - HN VAL 105 2.40 1 0.07 0.28 * Upper HA GLU- 109 - HN LYS+ 110 2.40 20 0.74 0.80 +++++*++++++++++++++ Upper HN TYR 83 - HN ARG+ 84 2.59 6 0.13 0.37 + +* + + + Upper HA TYR 83 - HN ARG+ 84 3.39 12 0.17 0.25 +*+ ++ ++ +++ ++ Upper HN GLU- 12 - HA GLU- 12 2.40 2 0.02 0.21 + * Upper HN HIS+ 14 - HA ASN 15 3.11 20 0.91 1.19 ++++++++++++++*+++++ Upper HN SER 69 - HB3 SER 69 3.21 1 0.04 0.32 * Upper HA VAL 62 - HN LYS+ 63 3.33 3 0.18 0.24 + * + Upper HN ILE 19 - HN PHE 34 3.24 7 0.16 0.32 + ++ ++ *+ Upper HB ILE 48 - HN GLU- 50 2.87 20 0.44 0.56 +++*++++++++++++++++ Upper HN VAL 65 - HB VAL 65 3.45 2 0.04 0.37 + * Upper HB2 LYS+ 44 - HN GLU- 45 3.14 2 0.04 0.36 * + Upper HB3 LYS+ 44 - HN GLU- 45 3.14 3 0.14 0.31 + + * Upper HA ALA 42 - HN GLU- 45 2.96 16 0.26 0.36 +++++++* +++++ +++ Upper HN LYS+ 44 - HB3 LYS+ 44 3.11 16 0.26 0.34 ++*++++ ++++++ +++ Upper HB THR 24 - HN ASP- 25 3.30 19 0.43 0.73 ++++++ +++++++++++*+ Upper HB3 LEU 23 - HN ASP- 25 3.24 4 0.06 0.24 + + * + Upper HB2 LEU 23 - HN ASP- 25 3.24 1 0.05 0.22 * Upper HN THR 39 - HN ALA 42 3.58 17 0.31 0.46 +++ +++++++*+++ + ++ Upper HA1 GLY 26 - HN SER 27 3.33 6 0.08 0.26 * + +++ + Upper HN ASP- 28 - HB2 ASP- 28 3.05 16 0.26 0.36 +++++ + +++ +++*++ + Upper HN ASP- 28 - HB3 ASP- 28 3.05 20 0.36 0.43 +++++*++++++++++++++ Upper HB2 ASP- 36 - HN ALA 37 3.05 3 0.16 0.23 + * + Upper HN ALA 37 - HA THR 38 3.76 20 0.65 0.78 +++++++++++++++*++++ Upper HN GLU- 54 - HA GLU- 54 2.52 20 0.33 0.40 +++++++++++*++++++++ Upper HN THR 38 - HN THR 39 3.39 20 1.20 1.25 ++++++++++++++*+++++ Upper HA ASP- 82 - HN TYR 83 3.27 11 0.23 0.34 ++++++ ++ * ++ Upper HB2 ASP- 82 - HN TYR 83 3.45 8 0.18 0.31 + + + + +*+ + Upper HB3 ASP- 82 - HN TYR 83 3.45 1 0.02 0.20 * Upper HN GLU- 64 - HN VAL 65 2.74 2 0.05 0.24 * + Upper HN ASN 57 - HA ASN 57 2.40 12 0.22 0.43 + ++++ ++++*+ + Upper HN SER 77 - HB2 LYS+ 78 3.58 15 0.46 0.72 + +++++*++++ ++++ Upper HN SER 77 - HB3 LYS+ 78 3.58 7 0.20 0.77 *++ + + + + Upper HN GLY 26 - HN SER 27 2.90 1 0.03 0.21 * Upper HA THR 24 - HN GLY 26 3.58 1 0.03 0.38 * Upper HN LYS+ 60 - HN THR 61 2.56 8 0.18 0.74 + + + + ++* + Upper HA LYS+ 78 - HN THR 79 2.83 3 0.11 0.74 + + * Upper HB3 LYS+ 78 - HN THR 79 3.14 13 0.50 0.92 + + ++++++ * ++++ Upper HB2 LYS+ 78 - HN THR 79 3.14 12 0.27 0.43 *++ + ++ + ++++ + Upper HN THR 79 - HN ASP- 82 3.33 7 0.19 0.55 + ++ + + * + Upper HN ASN 57 - HN GLY 58 2.90 2 0.05 0.24 + * Upper HA ALA 70 - HN GLY 71 2.52 18 0.23 0.27 ++*++++++++++ +++ ++ Upper HB2 LEU 23 - HN THR 24 3.42 5 0.09 0.26 + + * + + Upper HA PRO 52 - HN ARG+ 53 2.49 3 0.11 0.74 + + * Upper HN LEU 74 - HB3 LEU 74 3.11 20 0.50 0.59 ++++++++++*+++++++++ Upper HA GLU- 56 - HN ASN 57 2.40 19 0.34 0.66 ++++++ ++++++++++*++ Upper HN THR 95 - HN THR 96 3.58 20 0.76 0.80 +++++++++++++++*++++ Upper HN LEU 43 - HN LYS+ 44 2.40 20 0.25 0.34 ++++++++++++++++*+++ Upper HA LEU 43 - HN THR 46 3.49 2 0.04 0.21 * + Upper HN LEU 23 - HG LEU 23 3.18 1 0.02 0.41 * Upper HN ILE 101 - HG12 ILE 101 3.70 2 0.04 0.25 *+ Upper HN ILE 101 - HG13 ILE 101 3.70 6 0.17 0.34 + +* + + + Upper HG LEU 17 - HN GLU- 18 3.73 20 0.56 0.61 ++*+++++++++++++++++ Upper HN GLU- 18 - HG2 GLU- 18 3.33 20 0.79 0.84 +*++++++++++++++++++ Upper HN GLU- 18 - HG3 GLU- 18 3.33 6 0.19 0.24 + + + + * + Upper HN LYS+ 78 - HG3 LYS+ 78 3.58 20 0.61 0.95 +++++++++++++++++++* Upper HN LYS+ 78 - HG2 LYS+ 78 3.58 13 0.42 1.00 ++++* ++ + + +++ + Upper HB3 GLU- 18 - HN VAL 94 4.32 1 0.07 0.21 * Upper HA ASN 15 - HD22 ASN 15 4.42 2 0.05 0.36 *+ Upper HE1 TRP 51 - HN GLY 58 3.98 13 0.21 0.49 + + ++*+ ++++ + ++ Upper HN LEU 67 - QD1 ILE 68 4.92 14 0.24 0.39 ++ + +++ ++ * ++++ + Upper HN TRP 51 - HE3 TRP 51 3.98 3 0.04 0.30 * ++ Upper HN ALA 11 - QB GLN 16 4.06 4 0.06 0.26 + +* + Upper QB HIS+ 14 - HA ASN 15 3.53 20 0.78 1.11 ++++++*+++++++++++++ Upper HA ASN 15 - QB GLU- 18 2.95 20 0.32 0.36 +++++*++++++++++++++ Upper QB GLN 16 - QB ALA 33 4.96 3 0.15 0.24 ++* Upper QB LEU 17 - HN GLU- 18 3.07 20 0.60 0.64 +++++++++++++++++++* Upper HN GLU- 18 - QG GLU- 18 3.12 15 0.22 0.24 ++ ++ + *+ ++++++++ Upper QB GLU- 18 - HN VAL 94 3.61 19 0.28 0.32 +++++++++++*+ ++++++ Upper QG GLU- 18 - HA LYS+ 32 3.81 20 0.55 0.65 +++++++++++++++*++++ Upper QB LYS+ 20 - HN VAL 94 4.46 20 0.60 0.70 ++++++++++++++*+++++ Upper HN ASP- 28 - QB ASP- 28 2.76 19 0.22 0.24 +++++ +++*++++++++++ Upper QB ASP- 28 - QG2 ILE 29 4.77 2 0.09 0.25 + * Upper QA GLY 30 - HA PRO 31 3.78 20 0.24 0.25 ++++++++++++++*+++++ Upper HA GLU- 45 - QB GLU- 50 4.99 1 0.03 0.21 * Upper HA VAL 47 - QB TRP 51 3.28 15 0.36 0.61 ++ +++* ++++++ + ++ Upper HA SER 49 - QB GLU- 50 4.18 20 0.80 0.86 +++++++++++++++*++++ Upper QB SER 49 - HN GLU- 50 3.50 3 0.07 0.24 + *+ Upper HE1 TRP 51 - QA GLY 58 4.92 1 0.02 0.44 * Upper HE1 TRP 51 - QG PRO 59 5.17 7 0.21 0.66 +*+ ++ ++ Upper HZ2 TRP 51 - QG ARG+ 53 4.37 8 0.14 0.44 *++ ++ ++ + Upper HN ARG+ 53 - QG ARG+ 53 3.68 4 0.08 0.25 * + + + Upper QG ARG+ 53 - HN LYS+ 55 3.68 7 0.17 0.47 + ++ +* + + Upper QB LYS+ 55 - HN ASN 57 4.02 8 0.16 0.37 + ++ + + * + + Upper HN ASN 57 - QA GLY 58 3.90 3 0.08 0.77 + +* Upper QG PRO 59 - QD LYS+ 60 4.27 5 0.13 0.50 ++ * ++ Upper QD PRO 59 - QG LYS+ 60 4.37 19 0.55 0.78 ++++++++*++++++++ ++ Upper HA LYS+ 60 - QD LYS+ 60 3.50 2 0.04 0.26 +* Upper QG LYS+ 60 - HN THR 61 4.77 1 0.01 0.23 * Upper HN LEU 67 - QB LEU 74 4.46 1 0.09 0.27 * Upper HN LEU 67 - QB GLU- 75 5.79 1 0.02 0.22 * Upper HN GLU- 75 - QG GLU- 75 3.75 2 0.05 0.26 + * Upper HN LYS+ 78 - QG LYS+ 78 3.34 12 0.25 0.45 +++ * +++ + + ++ + Upper HA LYS+ 78 - QB ASP- 82 4.06 4 0.12 0.50 + * + + Upper QB LYS+ 78 - HN THR 79 2.91 11 0.16 0.33 + ++++++ + + +* Upper QG LYS+ 78 - HB THR 79 4.06 11 0.20 0.47 +++*++ + + +++ Upper QG LYS+ 78 - QG2 THR 79 4.31 2 0.07 0.29 + * Upper HA ILE 101 - QB GLN 102 3.99 4 0.15 0.43 + +* + Upper HA ALA 103 - QD PRO 104 3.22 1 0.01 0.25 * Upper QB GLU- 107 - HN LYS+ 108 3.59 2 0.03 0.36 *+ Upper HN GLU- 109 - QG GLU- 109 3.65 3 0.05 0.22 + * + Upper QB GLU- 109 - HN LYS+ 110 3.40 20 0.30 0.39 +++++++++++*++++++++ Upper QG PRO 112 - HA VAL 122 3.47 1 0.03 0.27 * Angle PHI LEU 17 229.00 273.00 20 8.56 9.95 ++++++++++++++++++*+ Angle PSI LEU 17 116.00 146.00 20 8.36 9.50 ++++++*+++++++++++++ Angle PHI ILE 19 239.00 273.00 10 4.98 6.96 + + + +++++ + * Angle PHI THR 24 276.00 298.00 2 1.28 6.19 + * Angle PHI ASP- 28 210.00 256.00 2 3.45 6.48 + * Angle PSI ALA 33 120.00 148.00 15 6.14 9.93 ++++ +++++++ ++*+ Angle PSI PHE 34 116.00 164.00 8 5.07 7.70 ++ + * + + + + Angle PSI THR 38 113.00 153.00 20 6.95 8.94 ++++*+++++++++++++++ Angle PHI VAL 40 282.00 302.00 3 3.88 5.62 + + * Angle PHI GLU- 45 283.00 303.00 3 3.08 6.21 * ++ Angle PSI VAL 47 304.00 324.00 8 5.01 7.05 *++ + ++ + + Angle PHI ILE 48 291.00 311.00 20 7.06 8.63 ++++++++++++++*+++++ Angle PHI TRP 51 251.00 281.00 11 3.80 6.84 + ++ + ++++ + +* Angle PSI TRP 51 110.00 138.00 5 2.76 14.00 + + ++ * Angle PSI ARG+ 53 314.00 334.00 11 6.50 14.69 +++ + ++ *++++ Angle PHI GLU- 54 256.00 286.00 13 5.23 8.71 +++ ++++ +*++ + + Angle PSI GLU- 54 331.00 13.00 1 0.93 5.06 * Angle PHI THR 61 232.00 276.00 2 1.94 8.08 + * Angle PSI THR 61 147.00 175.00 1 1.10 5.17 * Angle PHI ASN 76 276.00 300.00 1 1.50 6.73 * Angle PSI ASN 76 320.00 344.00 10 4.29 8.97 ++ + * ++ + + ++ Angle PHI ARG+ 84 239.00 303.00 1 1.35 5.62 * Angle PSI LEU 90 119.00 151.00 10 4.18 6.60 ++ +*+ + + +++ Angle PSI GLY 92 349.00 11.00 1 3.17 5.02 * Angle PSI ALA 93 109.00 151.00 8 4.85 10.22 ++ + + + *++ Angle PHI VAL 94 245.00 279.00 19 9.57 13.39 +++++++*+++++++++++ Angle PSI VAL 94 119.00 147.00 1 3.41 5.64 * Angle PHI THR 95 219.00 273.00 1 2.00 5.28 * Angle PSI THR 95 113.00 139.00 19 6.94 10.21 +++++++++++++++ +++* Angle PHI GLN 102 231.00 287.00 1 3.55 5.21 * Angle PSI GLN 102 122.00 152.00 4 4.14 6.72 + * + + 195 violated distance constraints. 31 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 1.57 +/- 0.26 A (1.13..2.10 A) Average heavy atom RMSD to mean : 2.20 +/- 0.26 A (1.80..2.74 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 1.74 2.34 2.32 1.65 2.16 2.68 1.82 2.39 2.10 1.61 2.35 2.24 2.03 2.00 2.88 2.09 2.53 1.56 2.05 1.38 2 2.79 1.63 1.64 2.04 2.64 2.25 2.15 1.99 1.35 2.11 2.80 2.29 2.06 1.23 2.28 1.97 2.02 1.87 2.45 1.23 3 3.29 2.24 1.90 2.88 2.73 2.46 2.05 1.73 1.24 1.84 2.82 2.94 2.03 1.73 1.82 2.07 2.56 2.43 2.55 1.51 4 3.29 2.39 2.51 2.70 2.89 2.86 2.35 2.07 1.71 2.30 3.05 2.74 2.61 1.69 2.44 1.89 2.39 2.44 2.50 1.69 5 2.46 3.01 3.74 3.71 2.20 2.87 2.13 2.65 2.45 2.37 2.31 1.81 2.38 2.32 3.26 2.42 2.78 2.07 2.53 1.77 6 2.98 3.63 3.66 3.89 2.89 2.40 1.98 2.33 2.43 2.03 0.89 2.21 2.48 2.37 2.58 2.57 3.30 2.19 1.73 1.68 7 3.66 3.04 3.24 3.62 3.98 3.46 2.60 2.76 2.21 2.56 2.54 2.29 2.34 2.19 2.20 2.97 2.64 2.36 2.45 1.87 8 2.59 3.10 2.91 3.34 2.82 2.59 3.69 2.37 1.75 1.23 2.06 2.08 2.22 2.19 2.43 1.81 2.70 1.78 1.79 1.30 9 3.38 2.91 2.67 3.04 3.64 3.25 3.44 3.36 1.56 2.23 2.48 2.90 2.15 1.69 1.92 2.15 2.84 2.67 2.60 1.61 10 3.03 2.12 2.07 2.52 3.60 3.52 2.87 2.80 2.39 1.69 2.46 2.49 2.07 1.37 1.66 1.91 2.39 2.18 2.25 1.13 11 2.19 3.21 2.79 3.12 3.28 2.94 3.61 2.06 3.29 2.67 2.08 2.37 2.38 2.10 2.27 1.88 2.74 1.76 1.71 1.28 12 2.99 3.73 3.81 4.09 2.91 1.61 3.61 2.70 3.41 3.48 2.93 2.22 2.58 2.41 2.63 2.73 3.41 2.39 2.02 1.83 13 3.19 3.42 3.87 3.59 2.58 3.14 3.66 2.98 4.05 3.70 3.29 3.15 2.56 2.25 2.84 2.59 2.51 2.05 2.42 1.76 14 3.05 3.14 3.22 3.72 3.40 3.39 3.15 3.33 3.05 3.02 3.45 3.52 3.75 2.13 2.57 2.46 2.57 2.38 2.75 1.67 15 3.02 1.77 2.38 2.36 3.27 3.44 2.94 3.19 2.69 2.08 3.11 3.43 3.20 3.25 1.94 1.98 2.48 1.96 2.23 1.20 16 3.76 3.02 2.67 3.18 4.26 3.48 2.95 3.38 2.47 2.31 3.24 3.56 3.99 3.50 2.67 2.54 2.86 2.59 2.63 1.81 17 3.12 2.79 2.82 2.60 3.32 3.47 3.86 2.62 3.22 2.88 2.81 3.67 3.29 3.47 2.71 3.43 2.55 2.09 2.05 1.54 18 3.50 2.87 3.31 2.88 3.75 4.28 3.55 3.68 3.75 3.28 3.71 4.30 3.41 3.73 3.24 3.87 3.30 2.74 3.00 2.10 19 2.37 2.92 3.41 3.44 2.71 2.98 3.45 2.66 3.69 3.26 2.64 3.22 2.80 3.47 2.85 3.49 2.96 3.81 1.76 1.44 20 2.86 3.54 3.58 3.64 3.18 2.40 3.56 2.56 3.73 3.47 2.66 2.75 3.28 3.59 3.37 3.67 2.92 4.10 2.62 1.60 mean 1.99 1.86 2.07 2.26 2.36 2.28 2.53 1.90 2.28 1.83 1.95 2.41 2.47 2.44 1.80 2.40 2.11 2.74 2.08 2.29 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.13 +/- 0.36 A (1.56..2.88 A) (heavy): 3.03 +/- 0.42 A (2.19..3.76 A) Structure 2 (bb ): 2.03 +/- 0.40 A (1.23..2.80 A) (heavy): 2.93 +/- 0.51 A (1.77..3.73 A) Structure 3 (bb ): 2.20 +/- 0.48 A (1.24..2.94 A) (heavy): 3.06 +/- 0.55 A (2.07..3.87 A) Structure 4 (bb ): 2.34 +/- 0.43 A (1.64..3.05 A) (heavy): 3.21 +/- 0.54 A (2.36..4.09 A) Structure 5 (bb ): 2.41 +/- 0.39 A (1.65..3.26 A) (heavy): 3.29 +/- 0.49 A (2.46..4.26 A) Structure 6 (bb ): 2.32 +/- 0.49 A (0.89..3.30 A) (heavy): 3.21 +/- 0.59 A (1.61..4.28 A) Structure 7 (bb ): 2.51 +/- 0.24 A (2.19..2.97 A) (heavy): 3.44 +/- 0.32 A (2.87..3.98 A) Structure 8 (bb ): 2.08 +/- 0.35 A (1.23..2.70 A) (heavy): 2.97 +/- 0.43 A (2.06..3.69 A) Structure 9 (bb ): 2.29 +/- 0.40 A (1.56..2.90 A) (heavy): 3.23 +/- 0.46 A (2.39..4.05 A) Structure 10 (bb ): 1.96 +/- 0.41 A (1.24..2.49 A) (heavy): 2.90 +/- 0.54 A (2.07..3.70 A) Structure 11 (bb ): 2.07 +/- 0.37 A (1.23..2.74 A) (heavy): 3.00 +/- 0.44 A (2.06..3.71 A) Structure 12 (bb ): 2.43 +/- 0.51 A (0.89..3.41 A) (heavy): 3.31 +/- 0.60 A (1.61..4.30 A) Structure 13 (bb ): 2.41 +/- 0.30 A (1.81..2.94 A) (heavy): 3.39 +/- 0.39 A (2.58..4.05 A) Structure 14 (bb ): 2.36 +/- 0.23 A (2.03..2.75 A) (heavy): 3.38 +/- 0.23 A (3.02..3.75 A) Structure 15 (bb ): 2.01 +/- 0.34 A (1.23..2.48 A) (heavy): 2.89 +/- 0.47 A (1.77..3.44 A) Structure 16 (bb ): 2.44 +/- 0.41 A (1.66..3.26 A) (heavy): 3.31 +/- 0.52 A (2.31..4.26 A) Structure 17 (bb ): 2.25 +/- 0.34 A (1.81..2.97 A) (heavy): 3.12 +/- 0.37 A (2.60..3.86 A) Structure 18 (bb ): 2.68 +/- 0.32 A (2.02..3.41 A) (heavy): 3.60 +/- 0.40 A (2.87..4.30 A) Structure 19 (bb ): 2.17 +/- 0.34 A (1.56..2.74 A) (heavy): 3.09 +/- 0.41 A (2.37..3.81 A) Structure 20 (bb ): 2.29 +/- 0.38 A (1.71..3.00 A) (heavy): 3.24 +/- 0.48 A (2.40..4.10 A) Mean structure (bb ): 1.57 +/- 0.26 A (1.13..2.10 A) (heavy): 2.20 +/- 0.26 A (1.80..2.74 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 3.79 4.97 0.00 0.00 11 ALA : 2.75 2.84 0.49 0.73 12 GLU- : 2.51 3.19 0.57 1.88 13 VAL : 1.85 2.74 0.80 1.96 14 HIS+ : 1.47 2.67 0.60 2.15 15 ASN : 0.78 1.19 0.17 0.85 16 GLN : 0.60 0.99 0.02 0.69 17 LEU : 0.48 0.52 0.01 0.11 18 GLU- : 0.43 0.79 0.03 0.50 19 ILE : 0.40 0.49 0.03 0.24 20 LYS+ : 0.41 0.76 0.03 0.66 21 PHE : 0.44 0.93 0.03 0.74 22 ARG+ : 0.47 1.20 0.09 1.17 23 LEU : 0.64 0.87 0.11 0.47 24 THR : 0.88 1.30 0.18 0.80 25 ASP- : 1.65 2.23 0.24 1.04 26 GLY : 2.14 2.13 0.71 0.73 27 SER : 0.89 1.14 0.54 1.08 28 ASP- : 0.61 0.93 0.13 0.58 29 ILE : 0.62 0.75 0.08 0.49 30 GLY : 0.75 0.73 0.05 0.08 31 PRO : 0.67 0.73 0.04 0.07 32 LYS+ : 0.62 1.01 0.05 0.63 33 ALA : 0.61 0.61 0.04 0.05 34 PHE : 0.52 0.88 0.01 0.67 35 PRO : 0.57 0.62 0.02 0.04 36 ASP- : 0.59 0.84 0.04 0.53 37 ALA : 0.73 0.77 0.09 0.14 38 THR : 0.80 0.83 0.06 0.10 39 THR : 0.97 1.19 0.09 0.60 40 VAL : 0.98 1.03 0.02 0.10 41 SER : 0.99 1.08 0.02 0.31 42 ALA : 0.90 0.90 0.02 0.03 43 LEU : 0.79 1.51 0.03 1.15 44 LYS+ : 0.80 1.54 0.03 0.95 45 GLU- : 0.76 1.09 0.04 0.76 46 THR : 0.66 0.74 0.05 0.14 47 VAL : 0.89 1.10 0.05 0.17 48 ILE : 0.99 0.98 0.05 0.26 49 SER : 1.28 1.44 0.10 0.52 50 GLU- : 0.96 1.46 0.07 1.07 51 TRP : 0.91 1.02 0.12 0.90 52 PRO : 1.20 1.19 0.18 0.37 53 ARG+ : 2.07 3.15 0.45 2.24 54 GLU- : 1.76 3.06 1.04 2.63 55 LYS+ : 2.72 4.50 1.27 3.59 56 GLU- : 4.39 6.33 1.23 3.53 57 ASN : 3.42 4.49 0.82 2.27 58 GLY : 1.39 1.34 0.87 1.16 59 PRO : 0.90 1.03 0.21 0.32 60 LYS+ : 0.88 1.45 0.15 0.91 61 THR : 0.67 0.75 0.05 0.14 62 VAL : 0.70 0.87 0.06 0.31 63 LYS+ : 0.76 1.72 0.06 1.17 64 GLU- : 0.68 0.97 0.09 0.67 65 VAL : 0.56 0.84 0.06 0.51 66 LYS+ : 0.52 1.02 0.05 0.79 67 LEU : 0.52 1.03 0.05 0.81 68 ILE : 0.63 0.69 0.05 0.09 69 SER : 0.83 0.90 0.05 0.20 70 ALA : 1.11 1.17 0.03 0.05 71 GLY : 1.13 1.15 0.03 0.07 72 LYS+ : 1.03 1.35 0.06 0.62 73 VAL : 0.90 1.08 0.05 0.46 74 LEU : 0.95 1.13 0.22 0.75 75 GLU- : 1.16 2.35 0.56 1.96 76 ASN : 1.73 2.53 0.36 1.27 77 SER : 1.73 2.08 0.17 0.64 78 LYS+ : 1.35 1.99 0.26 1.07 79 THR : 1.03 1.20 0.11 0.30 80 VAL : 1.08 1.48 0.14 0.38 81 LYS+ : 1.17 1.88 0.13 0.88 82 ASP- : 1.45 2.00 0.21 0.70 83 TYR : 1.87 3.14 0.33 1.82 84 ARG+ : 1.62 3.42 0.51 3.47 85 SER : 1.88 2.40 0.57 1.19 86 PRO : 2.82 3.50 0.93 1.52 87 VAL : 2.32 2.35 0.36 0.68 88 SER : 2.32 2.67 0.46 1.14 89 ASN : 1.96 3.26 0.61 2.05 90 LEU : 1.12 1.71 0.23 1.02 91 ALA : 1.07 1.14 0.27 0.26 92 GLY : 0.92 0.94 0.06 0.07 93 ALA : 0.73 0.73 0.04 0.06 94 VAL : 0.58 0.89 0.02 0.61 95 THR : 0.49 0.54 0.02 0.12 96 THR : 0.44 0.58 0.03 0.26 97 MET : 0.50 1.18 0.08 1.06 98 HIS+ : 0.55 0.88 0.04 0.59 99 VAL : 0.53 0.57 0.08 0.17 100 ILE : 0.49 0.80 0.09 0.49 101 ILE : 0.50 0.78 0.09 0.39 102 GLN : 0.72 1.41 0.10 1.24 103 ALA : 1.22 1.39 0.28 0.65 104 PRO : 2.05 2.56 0.59 1.09 105 VAL : 2.15 2.75 0.36 0.97 106 THR : 2.54 2.92 0.34 0.88 107 GLU- : 3.30 4.33 0.43 1.41 108 LYS+ : 3.94 5.50 1.05 3.39 109 GLU- : 4.12 5.53 1.25 3.73 110 LYS+ : 3.62 5.30 0.90 3.32 111 LYS+ : 2.94 4.04 0.67 2.34 112 PRO : 2.71 2.63 0.52 0.77 113 LYS+ : 3.97 5.12 0.89 3.63 114 GLY : 5.49 5.67 0.90 1.10 115 ASP- : 6.68 7.31 0.77 1.83 116 PRO : 8.10 8.50 1.05 1.69 117 LYS+ : 8.81 9.77 0.91 3.17 118 MET : 8.62 9.77 0.86 2.60 119 ASN : 6.76 6.94 0.79 2.27 120 LYS+ : 4.87 6.22 0.71 2.72 121 CYS : 2.78 3.08 0.62 1.22 122 VAL : 1.97 2.50 0.56 1.39 123 CYS : 3.57 3.91 0.66 1.11 124 SER : 5.83 6.29 0.57 0.98 125 VAL : 7.94 8.33 0.70 1.41 126 MET : 10.13 11.26 0.00 0.00