Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 21.68 126 61.3 0.79 2 8.9 0.24 2 90.0 6.07 2 21.80 132 62.2 0.63 1 9.4 0.24 3 84.6 6.06 3 22.28 129 61.3 0.78 4 9.7 0.32 2 95.1 9.94 4 22.31 128 61.4 0.79 1 9.7 0.22 1 88.6 6.81 5 22.53 133 62.3 0.98 1 8.1 0.26 3 92.9 6.15 6 22.81 131 63.7 0.79 2 8.8 0.24 3 96.9 6.32 7 23.01 127 62.6 0.79 1 9.2 0.26 2 87.7 6.00 8 23.32 130 62.7 1.05 1 9.6 0.20 5 119.1 8.91 9 23.46 134 63.3 0.86 6 9.5 0.32 2 88.4 5.81 10 23.58 137 63.7 0.88 4 9.8 0.30 3 104.6 7.92 11 23.65 139 64.2 0.87 4 10.1 0.31 4 88.9 7.56 12 23.88 130 65.4 0.85 1 10.2 0.20 4 97.0 7.67 13 23.99 131 64.2 0.95 4 10.1 0.24 6 94.3 6.19 14 24.13 132 65.4 0.76 3 9.5 0.38 5 95.9 8.69 15 24.47 136 65.3 0.94 1 10.5 0.25 2 84.0 9.43 16 24.52 132 63.6 0.96 2 9.9 0.26 3 102.7 8.37 17 24.91 139 65.1 1.10 4 11.7 0.29 5 97.7 10.09 18 25.18 138 66.0 0.90 4 12.0 0.31 3 92.0 10.00 19 25.20 142 65.1 0.84 6 12.3 0.40 5 90.4 11.06 20 25.21 135 65.4 0.72 2 12.2 0.22 5 92.3 8.31 Ave 23.60 133 63.7 0.86 3 10.1 0.27 3 94.2 7.87 +/- 1.10 4 1.5 0.11 2 1.1 0.05 1 7.8 1.62 Min 21.68 126 61.3 0.63 1 8.1 0.20 1 84.0 5.81 Max 25.21 142 66.0 1.10 6 12.3 0.40 6 119.1 11.06 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 84 - HB VAL 84 2.77 11 0.18 0.25 + + + +++ *++ ++ Upper HN VAL 4 - HB VAL 4 2.90 20 0.54 0.60 +++++++*++++++++++++ Upper HA TYR 5 - HN ASP- 75 4.10 7 0.15 0.38 + + * ++++ Upper HN TYR 5 - HB2 TYR 5 3.48 4 0.06 0.25 * + + + Upper HN LEU 7 - HB3 LEU 7 3.17 20 0.47 0.66 +++++++++++++++*++++ Upper HA LEU 7 - HN GLY 76 3.79 1 0.06 0.22 * Upper HB THR 11 - HN ASN 12 2.59 18 0.26 0.36 +++++ +*+++++++++ ++ Upper HN ASN 12 - HB2 ASN 12 3.11 11 0.25 0.47 + ++++ +*+ + ++ Upper HN ALA 13 - HA ALA 13 2.49 20 0.40 0.45 +++++++*++++++++++++ Upper HN THR 14 - HB THR 14 3.42 6 0.15 0.29 +* + + + + Upper HB3 GLU- 19 - HN LYS+ 20 3.98 7 0.11 0.31 * +++ + ++ Upper HB2 GLU- 19 - HN LYS+ 20 3.98 11 0.23 0.46 ++ * +++++++ + Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 17 0.26 0.37 +++++++*+++ +++++ + Upper HA1 GLY 25 - HN MET 26 3.24 19 0.22 0.25 +++++++++ ++++++*+++ Upper HN MET 26 - HB3 MET 26 2.59 19 0.40 0.45 ++++++* ++++++++++++ Upper HB2 MET 26 - HN SER 27 3.48 3 0.09 0.41 + + * Upper HA MET 26 - HN SER 27 2.74 12 0.18 0.28 +++ ++ +*+ + + + + Upper HN LEU 28 - HB3 LEU 28 2.80 18 0.29 0.37 +++++++++ + ++*+++++ Upper HB2 LEU 31 - HN LYS+ 32 3.11 19 0.24 0.29 ++++*++ ++++++++++++ Upper HN LEU 31 - HB3 LEU 31 2.86 19 0.26 0.30 +++*+++++++ ++++++++ Upper HB2 LYS+ 34 - HN LEU 35 3.17 20 0.32 0.41 ++++++*+++++++++++++ Upper HA LYS+ 32 - HB3 LEU 35 3.58 2 0.12 0.23 * + Upper HN LEU 35 - HB3 LEU 35 3.02 20 0.30 0.32 +++++++++++*++++++++ Upper HN GLU- 36 - HB3 GLU- 36 2.99 20 0.34 0.43 +++++++++++++++*++++ Upper HA LEU 37 - HN VAL 38 3.30 20 0.30 0.31 +++++++++*++++++++++ Upper HN THR 41 - HA THR 41 2.71 15 0.21 0.23 ++ ++++++*+++++ + Upper HB THR 42 - HN VAL 43 2.77 2 0.09 0.32 + * Upper HA VAL 43 - HN ASP- 44 3.24 20 0.25 0.27 +++++++++*++++++++++ Upper HB VAL 43 - HN ASP- 44 2.93 19 0.24 0.39 +++++++++ ++*+++++++ Upper HN ASP- 44 - HA ASP- 44 2.62 13 0.23 0.27 *+++ ++++ + + + ++ Upper HB2 SER 45 - HN MET 46 3.67 20 0.38 0.61 +++++++++++++++*++++ Upper HN SER 45 - HB3 SER 45 2.93 7 0.20 0.32 + + ++ +* + Upper HA PHE 51 - HN GLY 59 4.10 4 0.13 0.53 + *+ + Upper HN ASP- 55 - HA ASP- 55 2.40 18 0.35 0.52 +++ +++ +*++++++++++ Upper HN GLN 56 - HA GLN 56 2.59 11 0.19 0.33 + +++ ++++ + + * Upper HN GLN 56 - HB2 GLN 56 3.48 9 0.27 0.65 + ++ ++ + * ++ Upper HN GLN 56 - HB3 GLN 56 3.48 19 0.32 0.64 ++++++* ++++++++++++ Upper HB2 LEU 57 - HN LYS+ 58 3.83 18 0.35 0.61 + ++++++++++++ *++++ Upper HA1 GLY 59 - HN GLU- 60 2.55 1 0.08 0.24 * Upper HA SER 27 - HA2 GLY 64 4.48 18 0.27 0.36 +++++++ *++++++++++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 5 0.14 0.34 * + + + + Upper HN VAL 73 - HB VAL 73 2.74 1 0.04 0.76 * Upper HA ARG+ 74 - HN ASP- 75 2.52 18 0.28 0.33 +++++++++++++* ++++ Upper HN ASP- 75 - HB2 ASP- 75 3.24 1 0.05 0.24 * Upper HB ILE 9 - HN THR 10 3.52 20 0.34 0.60 +++++++++++*++++++++ Upper HN ARG+ 47 - HA ALA 81 3.70 20 0.43 0.62 ++++++++++++*+++++++ Upper HN ASP- 83 - HB2 ASP- 83 2.93 5 0.17 0.50 + ++ +* Upper HA ASP- 52 - HN GLY 53 2.93 10 0.24 0.72 ++ *+ + ++ + + + Upper HB3 ASP- 52 - HN GLY 53 2.90 1 0.02 0.33 * Upper HA LYS+ 33 - HN GLU- 36 2.93 20 0.26 0.33 +++*++++++++++++++++ Upper HB2 ASP- 70 - HN LEU 71 3.24 20 0.47 0.55 +++++++++++++++++*++ Upper HA LYS+ 34 - HB3 LEU 37 3.21 1 0.12 0.22 * Upper HA LYS+ 33 - HB3 GLU- 36 3.36 1 0.11 0.23 * Upper HB2 GLU- 8 - HN ILE 9 3.79 20 0.38 0.52 +++++++++++++++++++* Upper HB3 PRO 23 - HN ALA 24 3.45 20 0.36 0.46 +++++++++*++++++++++ Upper HA GLU- 3 - HG2 GLU- 3 3.21 15 0.22 0.29 +*+ ++++++ + ++++ + Upper HB2 LEU 68 - HB VAL 73 4.91 1 0.01 0.29 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 10 0.16 0.22 ++ + ++ +* +++ Upper HN LYS+ 32 - HE2 LYS+ 32 5.50 1 0.03 0.31 * Upper HN LYS+ 34 - HG LEU 35 5.50 1 0.16 0.21 * Upper HB2 GLU- 36 - HA THR 42 5.50 1 0.07 0.27 * Upper HN LEU 50 - HG LEU 50 4.17 20 0.30 0.44 ++++++++++++++++*+++ Upper HG LEU 50 - HN ARG+ 78 4.26 2 0.08 0.58 *+ Upper HG LEU 50 - HA TYR 77 5.50 1 0.08 0.47 * Upper HG LEU 50 - HA VAL 73 4.23 5 0.15 0.45 + *+++ Upper HB3 ARG+ 74 - QE TYR 77 6.69 1 0.04 0.62 * Upper HG LEU 50 - HA ILE 79 4.63 2 0.07 0.40 * + Upper HA LYS+ 33 - HG2 GLU- 36 4.14 10 0.23 0.52 + ++ * ++ +++ + Upper HA LYS+ 33 - HG3 GLU- 36 4.14 4 0.08 0.25 * + ++ Upper HA LEU 61 - HG LEU 61 3.83 1 0.05 0.39 * Upper HB3 TYR 5 - QD1 LEU 7 5.94 2 0.03 0.26 + * Upper HA GLU- 36 - QG2 THR 41 5.23 7 0.19 0.27 +++ +* ++ Upper HG LEU 50 - QD1 ILE 79 3.95 1 0.03 0.34 * Upper QG2 ILE 79 - HN ALA 81 4.82 2 0.07 0.25 + * Upper HB3 HIS 80 - HN ALA 81 3.89 20 0.28 0.36 +++++++++++++++++++* Upper HN HIS 80 - HN ALA 81 3.86 20 0.60 0.63 ++++++++++++++*+++++ Upper HA ILE 9 - HN ILE 79 3.27 6 0.15 0.26 ++ +* + + Upper HN LEU 57 - HB2 LEU 57 2.71 1 0.02 0.24 * Upper HA GLN 56 - HN LEU 57 2.40 9 0.21 0.76 + +* ++ + + ++ Upper HA GLU- 3 - HN ALA 24 4.07 18 0.23 0.27 +++++++++*+++ ++++ + Upper HN GLU- 3 - HA VAL 4 4.23 20 0.34 0.37 +++++++++++++++++*++ Upper HN ILE 48 - HN LEU 61 4.04 14 0.24 0.34 *+ +++ +++ + +++ ++ Upper HN LEU 7 - HB2 LEU 7 3.17 10 0.16 0.45 ++ * ++ + ++++ Upper HB2 ASP- 6 - HN LEU 7 3.61 19 0.56 1.05 + +++++*++++++++++++ Upper HB3 ASP- 6 - HN LEU 7 3.61 10 0.32 0.79 + + +* ++ + ++ + Upper HN LEU 7 - HA LYS+ 20 4.42 4 0.14 0.36 + * + + Upper HN ILE 9 - HN LYS+ 20 4.01 20 0.44 0.69 +++++++++++++++++++* Upper HN ASP- 6 - HB3 ASP- 6 2.86 9 0.27 0.62 + + + ++ + +*+ Upper HN ASP- 6 - HB2 ASP- 6 2.86 5 0.08 0.29 * + + + + Upper HN ASP- 6 - HN TYR 77 4.35 17 0.27 0.37 +++++++*++++++++ + Upper HB VAL 4 - HN TYR 5 3.02 20 0.43 0.53 +++++++++++*++++++++ Upper HN TYR 5 - HA PRO 23 3.21 15 0.23 0.29 ++ +++++ ++ +* ++++ Upper HB THR 62 - HN ASP- 63 3.45 20 0.64 1.10 ++++++++++++++++*+++ Upper HN ASP- 63 - HN GLY 64 3.95 4 0.08 0.42 + * + + Upper HB3 ASP- 83 - HN VAL 84 3.79 4 0.11 0.52 * +++ Upper HB2 ASP- 83 - HN VAL 84 3.79 5 0.13 0.54 + *+++ Upper HN ARG+ 47 - HN VAL 84 3.86 6 0.11 0.29 + +++* + Upper HN MET 26 - HN LEU 68 3.73 2 0.10 0.28 * + Upper HN ALA 24 - HN MET 26 3.67 20 0.40 0.48 +++++++++*++++++++++ Upper HN SER 27 - HN ASP- 30 3.61 7 0.16 0.31 + + * + +++ Upper HA THR 11 - HN ALA 13 3.55 20 0.52 0.63 +*++++++++++++++++++ Upper HB2 ASN 12 - HN ALA 13 3.70 11 0.30 0.62 *+ ++ + +++ + ++ Upper HB3 ASN 12 - HN ALA 13 3.70 3 0.11 0.44 *+ + Upper HA ASP- 75 - HN TYR 77 3.21 2 0.10 0.25 + * Upper HB3 PRO 17 - HN MET 18 3.30 20 0.29 0.31 +++++++*++++++++++++ Upper HA THR 10 - HN MET 18 3.76 18 0.28 0.37 +++++++++*+++ + ++++ Upper HA SER 45 - HN MET 46 2.86 20 0.44 0.49 ++++++++++++*+++++++ Upper HB3 SER 45 - HN MET 46 3.67 1 0.12 0.32 * Upper HN LYS+ 21 - HN TYR 22 4.04 20 0.50 0.54 *+++++++++++++++++++ Upper HA ASP- 6 - HN LYS+ 21 4.01 20 0.34 0.45 +++++++++++++++++++* Upper HN THR 10 - HN ALA 81 3.55 6 0.17 0.29 * + ++++ Upper HN THR 10 - HN ILE 79 3.79 19 0.27 0.38 ++++++ ++*++++++++++ Upper HN LYS+ 66 - HA LYS+ 66 2.65 20 0.28 0.29 ++++++++*+++++++++++ Upper HB2 ASP- 63 - HN LYS+ 66 3.79 13 0.21 0.41 ++++ + ++++ + ++* Upper HB3 ASP- 63 - HN LYS+ 66 3.79 2 0.04 0.26 + * Upper HN ASP- 52 - HB3 ASP- 52 3.05 11 0.22 0.48 ++ +*+ ++++ + + Upper HN LYS+ 34 - HB3 LYS+ 34 2.71 20 0.28 0.33 +++++*++++++++++++++ Upper HA ASP- 30 - HN LYS+ 34 4.07 1 0.10 0.22 * Upper HB2 LEU 28 - HN ASN 29 3.17 20 0.41 0.52 +++++++++++*++++++++ Upper HA SER 27 - HN ASN 29 3.58 5 0.17 0.33 + + + * + Upper HA THR 14 - HN PHE 16 3.61 4 0.16 0.23 + + * + Upper HN VAL 82 - HB VAL 82 2.83 2 0.07 0.26 + * Upper HN ASP- 55 - HB3 ASP- 55 3.27 5 0.13 0.64 + *+ + + Upper HA2 GLY 53 - HN ASP- 55 3.89 3 0.07 0.72 + *+ Upper HA1 GLY 53 - HN ASP- 55 3.89 15 0.24 0.41 +++ ++ +++++ + +*++ Upper HA ALA 24 - HN LYS+ 69 3.33 6 0.18 0.36 + + +++* Upper HB3 LEU 68 - HN LYS+ 69 3.30 20 0.51 0.60 +++++++++*++++++++++ Upper HA LEU 68 - HN LYS+ 69 3.17 20 0.34 0.37 ++++++++++++++++++*+ Upper HA LYS+ 34 - HN LEU 35 3.39 20 0.22 0.22 +++++*++++++++++++++ Upper HB2 SER 67 - HN LEU 68 2.99 1 0.12 0.20 * Upper HA LEU 35 - HN VAL 38 3.08 2 0.16 0.22 + * Upper HA ASN 29 - HN LYS+ 32 3.52 1 0.08 0.23 * Upper HA ASP- 30 - HN LYS+ 33 3.05 13 0.22 0.31 +++ *+ +++ + + ++ + Upper HB2 ASP- 55 - HN GLN 56 3.52 11 0.32 0.90 + +++ ++++ + + * Upper HA PHE 51 - HN GLN 56 3.86 20 0.47 0.64 ++++++*+++++++++++++ Upper HB2 ARG+ 74 - HN ASP- 75 2.86 20 0.45 0.84 ++++++++++++++++++*+ Upper HA THR 42 - HN ASP- 44 3.70 15 0.22 0.31 + +++++++ +* ++ + ++ Upper HB VAL 38 - HN VAL 39 2.71 2 0.09 0.22 * + Upper HN LEU 37 - HN VAL 39 3.39 20 0.35 0.40 +++++++++++++++++++* Upper HN THR 85 - HA THR 85 2.55 20 0.37 0.37 +++++++++*++++++++++ Upper HA ASP- 83 - HN THR 85 3.48 6 0.17 0.29 + +*+++ Upper HB3 GLU- 36 - HN LEU 37 3.21 12 0.21 0.32 + ++++ +++++* + Upper HA LYS+ 66 - HN SER 67 2.52 20 0.27 0.36 ++*+++++++++++++++++ Upper HA LEU 61 - HN THR 62 2.65 15 0.34 0.67 +++++ ++++++ *+++ Upper HN THR 62 - HB THR 62 3.67 1 0.02 0.31 * Upper HA2 GLY 40 - HN THR 41 3.17 20 0.28 0.33 ++++++*+++++++++++++ Upper HB2 ASP- 63 - HN GLY 64 3.61 3 0.07 0.49 * + + Upper HN THR 14 - HA THR 14 2.65 20 0.30 0.30 ++++++++++*+++++++++ Upper HA THR 41 - HN THR 42 2.52 9 0.27 0.95 + ++ + + *+ ++ Upper HB THR 41 - HN THR 42 2.86 2 0.11 0.43 + * Upper HB THR 10 - HN THR 11 2.52 19 0.40 0.70 +++++++ ++++*+++++++ Upper HA THR 10 - HN THR 11 2.40 4 0.15 0.24 + + +* Upper HN THR 10 - HN THR 11 4.17 20 0.25 0.27 ++++++*+++++++++++++ Upper HN THR 11 - HA HIS 80 4.23 2 0.06 0.24 * + Upper HB2 ASP- 52 - HN GLY 53 2.90 6 0.14 0.60 + + + * + + Upper HN GLY 53 - HN ASP- 54 3.02 7 0.10 0.36 + + ++ + * + Upper HN GLY 72 - HA2 GLY 72 2.74 9 0.20 0.22 ++ ++ + ++*+ Upper HB3 LEU 71 - HN GLY 72 3.58 19 0.27 0.39 ++++++++++*++++++ ++ Upper HB2 LYS+ 58 - HN GLY 59 3.08 16 0.26 0.39 +++*+++++ +++++ + + Upper HA LEU 57 - HN GLY 59 3.42 20 0.40 0.47 ++*+++++++++++++++++ Upper HB3 LYS+ 58 - HN GLY 59 3.08 9 0.18 0.25 ++ + + ++ * ++ Upper HN ILE 9 - HB ILE 9 3.08 5 0.10 0.32 + +*++ Upper HN LEU 28 - HN LYS+ 66 3.89 10 0.21 0.31 ++ ++ + ++++* Upper HN SER 27 - HN LEU 28 3.79 20 0.47 0.54 +++++++*++++++++++++ Upper HN ASP- 83 - HB3 ASP- 83 2.93 11 0.30 0.53 ++++ ++ +* + ++ Upper HN ASP- 54 - HB3 ASP- 54 3.45 16 0.28 0.38 +*+ ++ +++++++ ++++ Upper HN LEU 7 - HN TYR 22 4.14 1 0.01 0.23 * Upper HN TYR 5 - HN ALA 24 3.52 8 0.21 0.38 + + * ++ +++ Upper HN MET 18 - HN GLU- 19 3.76 20 0.47 0.51 ++++++++++++*+++++++ Upper HN LYS+ 20 - HA LYS+ 21 4.32 14 0.22 0.28 ++++ +++ +++ * +++ Upper HN VAL 4 - HN ALA 24 3.61 20 0.36 0.45 +++++++*++++++++++++ Upper HN SER 45 - HN VAL 84 4.51 16 0.24 0.39 ++ +*+ +++++ ++++++ Upper HN ILE 48 - HN GLN 49 4.04 20 0.35 0.43 ++++++++++++++*+++++ Upper HN ASP- 54 - HN GLN 56 3.02 13 0.24 0.40 ++ + + +++++ *+++ Upper HN LEU 57 - HN LYS+ 58 4.07 20 0.51 0.57 +*++++++++++++++++++ Upper HN GLY 59 - HN GLU- 60 3.76 20 0.60 0.63 +++++*++++++++++++++ Upper HN LEU 50 - HN LEU 61 3.58 11 0.29 0.70 + + * +++++ ++ + Upper HN LYS+ 69 - HN GLY 72 4.35 20 0.33 0.49 +++++++++++++++++*++ Upper HN SER 67 - HN LYS+ 69 4.01 20 0.39 0.53 +++++++++*++++++++++ Upper HN SER 67 - HN LEU 68 4.07 20 0.47 0.52 +++++++++*++++++++++ Upper HA TYR 5 - HN GLY 76 4.42 6 0.18 0.32 + + ++ * + Upper HN ARG+ 78 - HN ILE 79 4.14 19 0.32 0.36 +++++*++++++++++ +++ Upper HA ILE 48 - HN VAL 82 3.45 2 0.11 0.24 + * Upper HN VAL 82 - HN ASP- 83 3.73 20 0.58 0.77 ++++++++++++++*+++++ Upper HA ASN 12 - HN ALA 13 3.30 12 0.21 0.26 +* ++++ +++ + ++ Upper HA VAL 4 - HN TYR 22 4.04 20 0.30 0.38 ++++*+++++++++++++++ Upper HN PHE 51 - HA LEU 57 4.45 5 0.09 0.33 + + + * + Upper HA2 GLY 53 - HN ASP- 54 3.36 8 0.14 0.26 + + ++ + * ++ Upper HB3 LEU 57 - HN LYS+ 58 3.83 20 0.41 0.79 ++++++*+++++++++++++ Upper HA SER 67 - HN LYS+ 69 3.70 16 0.23 0.33 +++++ +++ ++ ++++ *+ Upper HN LYS+ 69 - HB3 ASP- 70 4.57 20 0.42 0.48 *+++++++++++++++++++ Upper HA LEU 68 - HN GLY 72 4.26 8 0.17 0.30 + ++ + + +* + Upper HB2 ARG+ 74 - HN TYR 77 4.45 1 0.07 0.43 * Upper HB3 ARG+ 74 - HN TYR 77 4.45 19 0.35 0.51 +++++++++++++++++* + Upper HB ILE 79 - HN HIS 80 3.92 2 0.12 0.40 + * Upper HA THR 85 - HN GLY 86 2.80 20 0.36 0.39 ++++++++*+++++++++++ Upper QA GLY 87 - HN ASP- 90 5.79 1 0.04 0.23 * Upper HN THR 42 - HB THR 42 3.27 6 0.18 0.53 + + + + * + Upper HA LYS+ 34 - HN LEU 37 2.83 20 0.44 0.48 ++++++++++++*+++++++ Upper HN THR 11 - HB THR 11 2.93 20 0.58 0.67 ++++++++++++++*+++++ Upper HA ASP- 70 - HN LEU 71 3.02 20 0.54 0.56 ++++++*+++++++++++++ Upper HB3 SER 67 - HN LEU 68 2.99 8 0.18 0.32 + + + + + + + * Upper HA GLU- 8 - HN MET 18 3.83 17 0.23 0.29 *+++++++ ++ +++++++ Upper HN ILE 9 - HA PRO 17 4.14 18 0.28 0.41 ++ ++++*+ ++++++++++ Upper HN ARG+ 74 - HN ASP- 75 3.95 20 0.43 0.50 ++++++*+++++++++++++ Upper HA ALA 24 - HN GLY 25 2.86 20 0.43 0.55 +++++++*++++++++++++ Upper HB3 ASP- 55 - HN GLN 56 3.52 11 0.23 0.67 + +++ ++++ + + * Upper HN ASP- 52 - HN GLN 56 2.40 19 0.41 0.63 ++*++++++++++++++ ++ Upper HB3 PRO 23 - HN MET 26 3.42 20 0.67 0.74 +++++++++*++++++++++ Upper HB THR 11 - HN ALA 81 4.23 20 0.39 0.51 ++++++++*+++++++++++ Upper HN GLU- 3 - HG2 GLU- 3 4.23 2 0.09 0.24 + * Upper HN LEU 61 - HG LEU 61 3.27 1 0.02 0.21 * Upper HG2 GLU- 19 - HN LYS+ 20 4.38 1 0.11 0.20 * Upper HN ASP- 6 - HG LEU 7 5.13 1 0.03 0.32 * Upper HB VAL 4 - HN TYR 22 4.23 1 0.06 0.21 * Upper HN LEU 68 - HG LEU 68 2.62 2 0.13 0.51 * + Upper HN GLN 56 - HG2 GLN 56 3.64 1 0.03 0.23 * Upper HG3 GLU- 36 - HN THR 41 5.50 1 0.03 0.34 * Upper HD22 ASN 29 - HN GLY 64 5.50 1 0.04 0.23 * Upper HN THR 11 - HE1 HIS 80 3.83 11 0.20 0.35 + ++ + +++ + * ++ Upper HN ASN 12 - HD22 ASN 12 5.50 8 0.11 0.31 + +++ ++ *+ Upper HG2 GLU- 3 - HN VAL 4 3.95 2 0.02 0.24 + * Upper HD22 ASN 12 - HB VAL 82 5.50 1 0.02 0.23 * Upper HN LYS+ 32 - HE3 LYS+ 32 5.50 1 0.02 0.26 * Upper HG LEU 7 - HN TYR 77 5.19 2 0.06 0.27 * + Upper HG3 GLU- 19 - HN LYS+ 20 4.38 2 0.11 0.22 * + Upper HN GLU- 3 - HG3 GLU- 3 4.23 20 0.42 0.50 ++++++++++++++++++*+ Upper HN GLU- 60 - QG2 THR 62 5.94 2 0.09 0.24 * + Upper QG2 THR 10 - HN ASN 12 6.03 5 0.15 0.52 + ++*+ Upper HD22 ASN 12 - QB ALA 13 6.53 3 0.07 0.30 +*+ Upper HN GLY 53 - QE TYR 77 6.42 2 0.03 0.36 + * Upper HA GLN 49 - HD2 HIS 80 4.96 16 0.23 0.36 ++++++ + ++++ *+ +++ Upper HA HIS 80 - HE1 HIS 80 5.17 1 0.10 0.25 * Upper HN ASP- 6 - QB ASP- 6 2.64 5 0.08 0.24 * + + + + Upper HN LEU 7 - QB LEU 7 2.86 11 0.15 0.32 ++ * ++++ ++++ Upper QB GLU- 19 - HN LYS+ 21 5.26 10 0.23 0.62 + +++ + + ++* + Upper QB LYS+ 20 - HN LYS+ 21 3.48 2 0.12 0.21 * + Upper QB LYS+ 20 - HN TYR 22 5.48 1 0.06 0.21 * Upper QB SER 45 - HN MET 46 3.47 1 0.02 0.20 * Upper HG LEU 50 - QB ASP- 52 6.32 1 0.04 0.23 * Upper HN ASP- 54 - QB ASP- 54 2.98 2 0.14 0.21 + * Upper QB ASP- 54 - HN GLN 56 4.30 18 0.46 0.66 +++ +++ ++++++++++*+ Upper HN GLN 56 - QB GLN 56 3.10 9 0.19 0.41 + ++ ++ + + +* Upper QB LEU 57 - HN LYS+ 58 3.57 5 0.17 0.24 ++ + + * Upper QG LYS+ 66 - HN ASP- 70 5.05 2 0.08 0.31 * + Angle PHI TYR 5 236.00 262.00 4 3.93 7.92 +* + + Angle PSI LEU 7 129.00 155.00 1 1.15 8.91 * Angle PHI GLU- 8 213.00 249.00 1 2.24 8.88 * Angle PHI THR 11 207.00 251.00 2 3.85 5.99 + * Angle PSI PRO 17 117.00 149.00 7 4.75 5.70 ++ + ++ * + Angle PHI LEU 28 287.00 307.00 5 3.84 6.52 + *++ + Angle PHI ASP- 30 284.00 304.00 1 1.71 5.40 * Angle PHI GLN 49 217.00 247.00 1 2.79 5.22 * Angle PSI GLN 49 140.00 160.00 3 2.95 6.19 * + + Angle PHI LEU 50 223.00 251.00 3 2.61 6.43 + * + Angle PHI LEU 57 278.00 302.00 3 2.45 9.94 * + + Angle PHI LYS+ 69 285.00 305.00 5 3.33 8.37 + + + + * Angle PHI LEU 71 257.00 285.00 1 3.46 5.24 * Angle PSI LEU 71 347.00 19.00 20 7.14 11.06 ++++++++++++++++++*+ Angle PHI TYR 77 242.00 298.00 2 2.99 10.09 * + Angle PSI TYR 77 118.00 156.00 7 4.28 6.76 + ++ +*+ + Angle PSI VAL 82 134.00 162.00 1 1.92 5.48 * Angle PHI ASP- 83 255.00 281.00 1 2.41 5.11 * 245 violated distance constraints. 18 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.56 +/- 0.14 A (0.34..0.86 A) Average heavy atom RMSD to mean : 1.11 +/- 0.14 A (0.87..1.38 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 0.65 0.62 0.83 0.73 0.65 1.20 0.85 0.81 0.56 0.68 0.58 0.75 1.08 0.78 0.44 0.94 0.80 1.09 0.69 0.53 2 1.29 0.60 0.61 0.83 0.47 0.86 0.67 0.71 0.73 0.55 0.36 0.50 1.01 0.53 0.67 0.76 0.66 0.93 0.47 0.34 3 1.15 1.43 0.75 0.62 0.78 1.04 0.72 0.46 0.58 0.62 0.65 0.83 0.83 0.59 0.61 0.71 0.74 1.00 0.79 0.42 4 1.59 1.56 1.59 0.88 0.64 0.93 0.54 0.68 0.82 0.57 0.69 0.61 0.98 0.77 0.77 0.93 0.73 0.94 0.64 0.48 5 1.48 1.66 1.57 1.73 0.94 1.25 0.83 0.71 0.77 0.83 0.83 0.90 0.92 0.81 0.70 0.76 1.05 1.08 1.00 0.64 6 1.44 1.19 1.61 1.49 1.77 1.02 0.84 0.88 0.73 0.66 0.45 0.43 1.07 0.77 0.73 0.96 0.72 0.90 0.41 0.48 7 1.82 1.46 1.73 1.71 2.08 1.78 0.91 0.96 1.31 0.93 0.87 0.98 1.24 0.91 1.12 1.08 1.14 1.20 1.04 0.86 8 1.71 1.72 1.80 1.46 1.89 1.78 1.92 0.66 0.89 0.64 0.73 0.83 0.98 0.67 0.78 0.91 0.82 1.07 0.84 0.54 9 1.42 1.51 1.15 1.43 1.43 1.61 1.67 1.62 0.79 0.51 0.76 0.90 0.79 0.76 0.73 0.79 0.69 1.07 0.89 0.50 10 1.32 1.57 1.38 1.77 1.76 1.71 2.11 1.63 1.60 0.77 0.77 0.88 0.98 0.81 0.61 0.99 0.74 1.07 0.74 0.58 11 1.34 1.30 1.37 1.41 1.60 1.51 1.67 1.58 1.26 1.57 0.59 0.67 0.87 0.77 0.65 0.90 0.51 1.00 0.70 0.41 12 1.61 1.38 1.71 1.73 1.75 1.36 1.79 1.63 1.69 1.62 1.69 0.50 1.07 0.66 0.65 0.77 0.77 0.96 0.47 0.39 13 1.58 1.33 1.73 1.46 1.74 1.10 1.80 1.81 1.68 1.84 1.54 1.23 1.12 0.78 0.76 0.95 0.85 0.94 0.49 0.52 14 1.63 1.64 1.43 1.71 1.64 1.84 1.96 1.89 1.41 1.77 1.36 1.88 1.81 1.06 0.98 0.97 1.03 0.71 1.15 0.79 15 1.46 1.24 1.40 1.80 1.84 1.38 1.67 1.74 1.60 1.71 1.57 1.61 1.52 1.81 0.76 0.82 0.84 1.07 0.76 0.52 16 1.14 1.33 1.37 1.61 1.51 1.44 1.88 1.61 1.48 1.47 1.30 1.52 1.48 1.52 1.50 0.92 0.83 1.04 0.73 0.50 17 1.60 1.44 1.56 1.72 1.63 1.58 1.78 1.86 1.57 1.91 1.69 1.54 1.57 1.74 1.63 1.63 1.06 0.98 0.95 0.67 18 1.63 1.57 1.64 1.57 1.91 1.61 2.00 1.55 1.51 1.39 1.40 1.53 1.64 1.65 1.76 1.58 1.88 1.18 0.71 0.60 19 1.75 1.50 1.73 1.73 1.79 1.59 1.87 2.05 1.84 2.03 1.74 1.78 1.63 1.58 1.75 1.81 1.52 2.03 1.03 0.81 20 1.63 1.39 1.79 1.65 1.95 1.33 1.91 1.73 1.78 1.58 1.71 1.11 1.24 2.00 1.66 1.64 1.69 1.44 1.81 0.52 mean 0.96 0.87 1.01 1.11 1.26 1.01 1.38 1.27 1.01 1.20 0.96 1.08 1.05 1.23 1.11 0.98 1.17 1.16 1.31 1.15 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.78 +/- 0.20 A (0.44..1.20 A) (heavy): 1.50 +/- 0.19 A (1.14..1.82 A) Structure 2 (bb ): 0.66 +/- 0.17 A (0.36..1.01 A) (heavy): 1.45 +/- 0.15 A (1.19..1.72 A) Structure 3 (bb ): 0.71 +/- 0.14 A (0.46..1.04 A) (heavy): 1.53 +/- 0.20 A (1.15..1.80 A) Structure 4 (bb ): 0.75 +/- 0.13 A (0.54..0.98 A) (heavy): 1.62 +/- 0.12 A (1.41..1.80 A) Structure 5 (bb ): 0.87 +/- 0.15 A (0.62..1.25 A) (heavy): 1.72 +/- 0.17 A (1.43..2.08 A) Structure 6 (bb ): 0.74 +/- 0.20 A (0.41..1.07 A) (heavy): 1.53 +/- 0.20 A (1.10..1.84 A) Structure 7 (bb ): 1.05 +/- 0.14 A (0.86..1.31 A) (heavy): 1.82 +/- 0.16 A (1.46..2.11 A) Structure 8 (bb ): 0.80 +/- 0.13 A (0.54..1.07 A) (heavy): 1.74 +/- 0.15 A (1.46..2.05 A) Structure 9 (bb ): 0.77 +/- 0.14 A (0.46..1.07 A) (heavy): 1.54 +/- 0.17 A (1.15..1.84 A) Structure 10 (bb ): 0.82 +/- 0.18 A (0.56..1.31 A) (heavy): 1.67 +/- 0.21 A (1.32..2.11 A) Structure 11 (bb ): 0.71 +/- 0.14 A (0.51..1.00 A) (heavy): 1.50 +/- 0.16 A (1.26..1.74 A) Structure 12 (bb ): 0.69 +/- 0.18 A (0.36..1.07 A) (heavy): 1.59 +/- 0.20 A (1.11..1.88 A) Structure 13 (bb ): 0.77 +/- 0.19 A (0.43..1.12 A) (heavy): 1.56 +/- 0.22 A (1.10..1.84 A) Structure 14 (bb ): 0.99 +/- 0.13 A (0.71..1.24 A) (heavy): 1.70 +/- 0.18 A (1.36..2.00 A) Structure 15 (bb ): 0.79 +/- 0.13 A (0.53..1.07 A) (heavy): 1.61 +/- 0.16 A (1.24..1.84 A) Structure 16 (bb ): 0.76 +/- 0.16 A (0.44..1.12 A) (heavy): 1.52 +/- 0.17 A (1.14..1.88 A) Structure 17 (bb ): 0.90 +/- 0.11 A (0.71..1.08 A) (heavy): 1.66 +/- 0.13 A (1.44..1.91 A) Structure 18 (bb ): 0.84 +/- 0.18 A (0.51..1.18 A) (heavy): 1.65 +/- 0.19 A (1.39..2.03 A) Structure 19 (bb ): 1.01 +/- 0.11 A (0.71..1.20 A) (heavy): 1.76 +/- 0.16 A (1.50..2.05 A) Structure 20 (bb ): 0.76 +/- 0.21 A (0.41..1.15 A) (heavy): 1.63 +/- 0.24 A (1.11..2.00 A) Mean structure (bb ): 0.56 +/- 0.14 A (0.34..0.86 A) (heavy): 1.11 +/- 0.14 A (0.87..1.38 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.45 2.39 0.00 0.00 2 THR : 0.77 1.22 0.17 0.81 3 GLU- : 0.35 0.93 0.14 0.70 4 VAL : 0.24 0.28 0.06 0.10 5 TYR : 0.24 2.04 0.04 1.95 6 ASP- : 0.24 1.25 0.05 1.20 7 LEU : 0.28 0.92 0.04 0.94 8 GLU- : 0.27 0.73 0.04 0.59 9 ILE : 0.30 0.45 0.04 0.27 10 THR : 0.25 0.57 0.04 0.52 11 THR : 0.27 0.29 0.02 0.08 12 ASN : 0.34 1.05 0.05 1.16 13 ALA : 0.32 0.34 0.05 0.08 14 THR : 0.29 0.46 0.04 0.25 15 ASP- : 0.34 1.06 0.03 0.91 16 PHE : 0.34 1.27 0.06 1.11 17 PRO : 0.30 0.34 0.02 0.03 18 MET : 0.27 0.65 0.03 0.55 19 GLU- : 0.32 1.20 0.03 1.06 20 LYS+ : 0.33 1.15 0.06 1.05 21 LYS+ : 0.30 0.77 0.04 0.70 22 TYR : 0.27 0.76 0.03 0.65 23 PRO : 0.27 0.30 0.03 0.04 24 ALA : 0.24 0.26 0.04 0.06 25 GLY : 0.20 0.23 0.02 0.03 26 MET : 0.27 0.58 0.06 0.46 27 SER : 0.30 0.34 0.04 0.08 28 LEU : 0.34 0.84 0.02 0.68 29 ASN : 0.33 0.88 0.02 0.85 30 ASP- : 0.31 0.63 0.02 0.49 31 LEU : 0.37 0.75 0.02 0.58 32 LYS+ : 0.35 1.17 0.02 1.33 33 LYS+ : 0.28 0.66 0.02 0.51 34 LYS+ : 0.32 0.83 0.01 0.74 35 LEU : 0.31 0.41 0.01 0.08 36 GLU- : 0.31 1.34 0.01 1.24 37 LEU : 0.39 0.50 0.01 0.08 38 VAL : 0.42 0.46 0.02 0.06 39 VAL : 0.34 0.35 0.02 0.07 40 GLY : 0.40 0.42 0.03 0.04 41 THR : 0.40 0.47 0.10 0.20 42 THR : 0.35 0.44 0.09 0.16 43 VAL : 0.42 0.57 0.05 0.11 44 ASP- : 0.38 0.86 0.06 0.60 45 SER : 0.36 0.45 0.05 0.11 46 MET : 0.28 0.62 0.05 0.56 47 ARG+ : 0.27 1.20 0.06 1.17 48 ILE : 0.22 0.51 0.06 0.44 49 GLN : 0.19 0.54 0.03 0.52 50 LEU : 0.24 0.47 0.05 0.34 51 PHE : 0.31 0.91 0.12 0.81 52 ASP- : 0.55 1.36 0.35 1.43 53 GLY : 1.27 1.33 0.40 0.46 54 ASP- : 1.60 2.67 0.56 1.26 55 ASP- : 1.59 3.09 0.56 1.78 56 GLN : 0.62 1.69 0.40 1.30 57 LEU : 0.58 0.81 0.11 0.59 58 LYS+ : 0.53 1.04 0.06 0.71 59 GLY : 0.63 0.59 0.10 0.13 60 GLU- : 0.55 0.97 0.11 0.82 61 LEU : 0.56 1.56 0.13 1.10 62 THR : 0.87 1.10 0.08 0.22 63 ASP- : 0.53 0.86 0.21 0.78 64 GLY : 0.47 0.47 0.15 0.16 65 ALA : 0.52 0.57 0.04 0.06 66 LYS+ : 0.39 0.88 0.06 0.79 67 SER : 0.30 0.31 0.04 0.06 68 LEU : 0.24 0.40 0.02 0.25 69 LYS+ : 0.31 0.80 0.02 0.58 70 ASP- : 0.43 0.80 0.02 0.52 71 LEU : 0.42 0.53 0.02 0.20 72 GLY : 0.40 0.42 0.04 0.07 73 VAL : 0.37 0.66 0.17 0.54 74 ARG+ : 0.26 1.11 0.15 1.00 75 ASP- : 0.28 1.22 0.04 1.16 76 GLY : 0.22 0.23 0.02 0.05 77 TYR : 0.20 1.02 0.03 0.96 78 ARG+ : 0.22 2.02 0.04 2.09 79 ILE : 0.23 0.37 0.03 0.27 80 HIS : 0.18 0.20 0.03 0.09 81 ALA : 0.19 0.24 0.08 0.14 82 VAL : 0.31 0.39 0.08 0.20 83 ASP- : 0.54 1.43 0.06 1.07 84 VAL : 0.63 0.77 0.05 0.23 85 THR : 0.90 0.97 0.03 0.10 86 GLY : 1.17 1.25 0.06 0.08 87 GLY : 1.41 1.54 0.20 0.54 88 ASN : 1.29 1.52 0.44 1.14 89 GLU- : 2.50 3.17 0.45 1.25 90 ASP- : 3.59 4.03 0.00 0.00