Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 48.45 113 66.1 1.57 10 13.6 0.44 29 444.1 43.82 2 48.75 119 68.0 1.56 9 13.9 0.46 27 439.6 43.34 3 48.79 120 68.5 1.64 10 13.6 0.40 26 442.1 46.69 4 48.96 115 68.3 1.22 13 15.8 0.46 29 443.0 42.19 5 49.03 120 69.2 1.72 9 13.9 0.45 24 429.8 42.85 6 49.05 124 69.1 1.61 7 12.5 0.41 25 438.6 43.89 7 49.11 121 68.4 1.65 8 13.3 0.45 23 428.0 44.28 8 49.19 107 67.0 1.72 8 12.7 0.46 24 433.0 43.05 9 49.31 117 68.0 1.65 10 14.0 0.39 23 425.7 45.40 10 49.40 125 70.6 1.38 11 14.3 0.49 26 453.8 41.82 11 49.53 129 69.0 1.25 10 13.5 0.44 25 504.8 43.86 12 49.54 119 69.0 1.67 8 13.2 0.47 21 405.3 42.11 13 49.60 116 69.9 1.55 8 13.5 0.59 29 443.2 42.01 14 49.63 121 68.7 1.68 8 11.8 0.39 24 446.8 45.54 15 49.73 125 68.0 1.29 12 14.3 0.46 36 528.1 43.83 16 49.77 127 70.1 1.61 10 12.8 0.44 29 448.5 42.40 17 49.83 114 69.5 1.76 8 13.9 0.41 28 458.7 43.51 18 49.87 114 70.1 1.65 8 12.8 0.47 26 427.4 43.45 19 49.89 115 67.3 1.93 8 12.7 0.42 21 421.3 43.96 20 49.92 121 70.7 1.54 10 13.5 0.42 26 410.6 46.76 Ave 49.37 119 68.8 1.58 9 13.5 0.45 26 443.6 43.74 +/- 0.42 5 1.2 0.17 2 0.8 0.04 3 27.8 1.40 Min 48.45 107 66.1 1.22 7 11.8 0.39 21 405.3 41.82 Max 49.92 129 70.7 1.93 13 15.8 0.59 36 528.1 46.76 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLU- 16 - HB3 GLU- 16 2.74 1 0.18 0.20 * Upper HA ASN 75 - HB3 ASN 75 2.80 19 0.22 0.23 +++++++*+++++++++++ Upper HA THR 4 - HN GLY 5 3.11 20 0.48 0.48 ++++++++++++++*+++++ Upper HN VAL 7 - HB VAL 7 3.70 10 0.17 0.24 +* + ++ + + +++ Upper HN GLN 8 - HB2 GLN 8 3.17 11 0.30 0.64 + + + * + ++++++ Upper HN GLN 8 - HB3 GLN 8 3.17 4 0.10 0.34 + + * + Upper HN LYS+ 11 - HB3 LYS+ 11 3.36 5 0.08 0.35 + + *+ + Upper HN LYS+ 11 - HB2 LYS+ 11 3.36 5 0.11 0.52 + +++* Upper HN PHE 13 - HB3 PHE 13 3.42 6 0.08 0.26 + *+ + + + Upper HA ILE 14 - HA ASP- 78 3.42 6 0.14 0.41 + + + + * + Upper HB ILE 14 - HN LYS+ 17 3.76 4 0.12 0.68 + * + + Upper HA GLU- 68 - HN LYS+ 72 3.52 16 0.25 0.39 ++++ +++*+++++++ + Upper QB SER 15 - HN LYS+ 17 4.61 10 0.21 0.34 + + + ++ +*+ ++ Upper HA SER 15 - HN LYS+ 17 3.14 20 0.73 0.82 +*++++++++++++++++++ Upper HN LYS+ 17 - HB2 LYS+ 17 3.61 6 0.07 0.22 ++ + * + + Upper HB2 SER 21 - HN LEU 22 3.39 1 0.05 0.21 * Upper HA LEU 26 - HN GLY 27 3.27 20 0.31 0.35 +++++++++++++*++++++ Upper HA GLU- 30 - HN TYR 31 2.83 20 0.57 0.75 ++++++++++*+++++++++ Upper HA THR 39 - HN ARG+ 53 3.36 20 0.83 1.01 ++++++++++*+++++++++ Upper HA ILE 38 - HN THR 39 3.17 20 0.44 0.47 +++++++*++++++++++++ Upper HB2 ASP- 41 - HN LEU 42 3.86 2 0.04 0.32 *+ Upper HB3 ASP- 41 - HN LEU 42 3.86 2 0.04 0.32 *+ Upper HB2 LEU 43 - HN ASP- 44 3.36 1 0.15 0.22 * Upper HN LEU 43 - HB2 LEU 43 3.39 1 0.02 0.21 * Upper HN LEU 43 - HB3 LEU 43 3.39 19 0.23 0.37 +++++*+++++ ++++++++ Upper HA1 GLY 47 - HN ARG+ 48 3.33 1 0.02 0.27 * Upper HA2 GLY 47 - HN ARG+ 48 3.33 1 0.09 0.24 * Upper HB3 TYR 86 - HN ASP- 87 3.79 3 0.09 0.37 + * + Upper HB2 TRP 50 - HN THR 51 3.70 6 0.24 0.89 + ++ * + + Upper HA ASP- 41 - HA THR 51 3.24 1 0.05 0.20 * Upper HB THR 51 - HN VAL 52 3.70 18 0.30 0.34 +++++++++++++*+++ + Upper HN VAL 52 - HB VAL 52 3.39 17 0.28 0.41 +++++++++ ++++*++ + Upper HN ARG+ 53 - HB3 ARG+ 53 3.30 3 0.06 0.30 + * + Upper HN LYS+ 55 - HB3 LYS+ 55 3.30 4 0.15 0.44 + + * + Upper HB2 LYS+ 55 - HN LYS+ 56 3.79 18 0.29 0.33 *++++++++++++++++ + Upper HB2 LYS+ 56 - HN ARG+ 57 3.39 20 0.80 1.22 ++++++++++++++++++*+ Upper HN LYS+ 56 - HB3 LYS+ 56 3.17 19 0.58 0.63 ++++++++*+++++++++ + Upper HB3 LYS+ 56 - HN ARG+ 57 3.39 20 0.36 0.74 ++++++++++++++++++*+ Upper HB2 GLU- 59 - HN LYS+ 60 4.14 1 0.02 0.21 * Upper HB3 GLU- 59 - HN LYS+ 60 4.14 2 0.04 0.42 * + Upper HN LYS+ 60 - HB3 LYS+ 60 2.96 3 0.04 0.31 + * + Upper HN VAL 61 - HB VAL 61 3.36 1 0.02 0.41 * Upper HA VAL 65 - HN GLU- 68 3.02 20 0.63 0.69 ++++*+++++++++++++++ Upper HA2 GLY 66 - HN GLU- 68 3.55 20 0.37 0.51 ++++++++++++++++++*+ Upper HA1 GLY 66 - HN GLU- 68 3.55 20 0.30 0.37 ++++++++++++++++++*+ Upper HA PHE 70 - HN VAL 71 3.39 14 0.20 0.21 + + ++ +++++*++ ++ Upper HA ASP- 73 - HN ASN 75 3.58 20 0.44 0.50 +++++++++++++++*++++ Upper HN ASN 75 - HB3 ASN 75 3.17 20 0.76 0.81 +++++++++++++++++++* Upper HB2 ASN 75 - HN LEU 76 3.02 18 0.26 0.32 +++*++++++++++++ ++ Upper HA ASN 75 - HN LEU 76 2.90 20 0.75 0.75 ++++++++++++++++*+++ Upper HB2 LEU 76 - HN GLU- 77 3.86 20 0.67 0.72 ++++++++++++*+++++++ Upper HN LEU 76 - HB3 LEU 76 3.42 20 0.47 0.51 ++++*+++++++++++++++ Upper HN LEU 82 - HB3 LEU 82 3.64 9 0.13 0.24 + + + ++ *++ + Upper HB3 LEU 82 - HN GLN 83 3.73 1 0.04 0.37 * Upper HN ASP- 89 - HB3 ASP- 89 2.93 20 0.72 0.81 +++++++++*++++++++++ Upper HB2 PHE 92 - HN TYR 93 3.89 15 0.26 0.44 + ++++++++ +++++* Upper HB2 TYR 93 - HN VAL 94 3.89 20 0.41 0.51 ++++*+++++++++++++++ Upper HB VAL 94 - HN ILE 95 3.98 2 0.09 0.34 + * Upper HN PHE 36 - HB3 PHE 36 2.96 5 0.12 0.50 + * + ++ Upper HN PHE 36 - HB2 PHE 36 2.96 2 0.05 0.46 + * Upper HB3 PRO 33 - HN ALA 34 2.77 20 0.65 0.75 +++*++++++++++++++++ Upper HA LYS+ 17 - HG2 LYS+ 17 3.48 13 0.17 0.31 *+++ ++++++ + + + Upper HN MET 10 - HG3 MET 10 4.01 1 0.02 0.26 * Upper HG3 MET 10 - HN LYS+ 11 4.14 2 0.02 0.22 * + Upper HG LEU 22 - HH2 TRP 67 4.57 2 0.04 0.45 * + Upper HA LEU 26 - HG LEU 26 2.71 6 0.20 0.64 + + + ++ * Upper HN LEU 26 - HG LEU 26 3.83 2 0.05 0.47 + * Upper HA ILE 38 - HG13 ILE 38 3.64 8 0.18 0.29 +*++ + + + + Upper HN ILE 38 - HG13 ILE 38 3.52 2 0.16 0.30 * + Upper HG LEU 43 - HN ASP- 44 4.69 2 0.06 0.25 + * Upper HB3 ARG+ 53 - HN VAL 65 4.04 13 0.20 0.39 + +++ +++ *+++++ Upper HB2 ARG+ 53 - HN VAL 65 4.04 3 0.07 0.50 *+ + Upper HN LYS+ 56 - HG2 LYS+ 56 4.63 1 0.01 0.25 * Upper HD2 PRO 33 - HE2 LYS+ 56 6.04 1 0.10 0.26 * Upper HN ILE 24 - HB VAL 61 4.82 1 0.08 0.54 * Upper HA TRP 67 - HE3 TRP 67 3.24 4 0.09 0.30 * + + + Upper HD1 TRP 50 - HB2 ASN 69 3.48 5 0.16 0.24 + ++ + * Upper HA LYS+ 72 - HG2 LYS+ 72 3.48 3 0.03 0.22 + + * Upper HB3 ASN 75 - HD22 ASN 75 3.64 1 0.04 0.51 * Upper HG LEU 43 - HA TYR 93 4.38 2 0.04 0.39 + * Upper QG1 VAL 7 - HB3 TYR 86 6.57 2 0.03 0.26 * + Upper QD1 LEU 26 - HN LYS+ 60 5.41 7 0.16 0.31 + * + ++ + + Upper QD1 ILE 38 - HA LYS+ 55 5.32 2 0.14 0.42 + * Upper QD1 LEU 43 - HN ASP- 44 4.64 2 0.04 0.28 + * Upper QD1 LEU 43 - HN TRP 50 5.16 2 0.12 0.22 * + Upper QD2 LEU 43 - HN ASP- 44 4.64 1 0.02 0.21 * Upper QB PHE 32 - QE MET 54 6.13 18 0.30 0.48 +++*+++ ++++++++++ + Upper HN LYS+ 55 - QG2 VAL 61 4.67 1 0.05 0.22 * Upper HN MET 54 - QG2 THR 64 6.28 1 0.04 0.20 * Upper HN ILE 85 - QD1 ILE 85 4.14 1 0.01 0.20 * Upper HN VAL 7 - HN GLN 8 3.67 20 0.60 0.68 ++*+++++++++++++++++ Upper HN GLN 8 - HN TYR 86 3.95 20 0.35 0.47 ++++++++++++++++++*+ Upper HB VAL 7 - HN GLN 8 2.96 4 0.16 0.26 * + + + Upper HN PHE 9 - HN TYR 86 3.89 10 0.23 0.46 + + * +++ +++ + Upper HB2 PHE 9 - HN MET 10 3.33 12 0.27 0.56 + + ++++ ++ ++* + Upper HB3 PHE 9 - HN MET 10 3.33 4 0.16 0.28 + + + * Upper HN LEU 43 - HN PHE 92 3.58 7 0.17 0.39 ++ + + * ++ Upper HN PHE 13 - HN ILE 14 3.79 20 0.65 0.80 +++*++++++++++++++++ Upper HN PHE 13 - HA TYR 81 3.67 17 0.27 0.36 +++ +++++++* ++ ++++ Upper HN PHE 13 - HB2 PHE 13 3.42 6 0.12 0.33 + ++ * + + Upper HN ILE 14 - HN LYS+ 17 3.58 20 0.39 0.68 ++++++++++++++++*+++ Upper HN SER 15 - HN SER 18 4.04 20 0.38 0.47 +++++++++*++++++++++ Upper HN ILE 14 - HN SER 15 3.64 18 0.61 0.89 +++++++++*++++ + +++ Upper HN SER 15 - HN LYS+ 17 3.95 18 0.28 0.40 +++++*++ ++++++++++ Upper HB ILE 14 - HN SER 15 3.86 20 0.45 0.60 ++++++*+++++++++++++ Upper HN GLU- 16 - HN SER 19 3.92 20 0.45 0.65 ++++++++++++*+++++++ Upper HN ASP- 41 - HA THR 91 3.33 1 0.08 0.24 * Upper HA LYS+ 17 - HN SER 18 3.27 20 0.34 0.34 +++++++++++++++*++++ Upper QB SER 15 - HN SER 18 5.11 1 0.12 0.24 * Upper HB2 LYS+ 17 - HN SER 18 3.64 13 0.31 0.56 ++++ ++*+++ + + + Upper HA LYS+ 17 - HN SER 19 3.11 20 0.52 0.61 ++++++++++++++++++*+ Upper HA SER 18 - HN LYS+ 20 3.55 2 0.10 0.22 + * Upper HA LYS+ 17 - HN LYS+ 20 3.55 1 0.01 0.21 * Upper HA SER 19 - HN SER 21 3.70 20 0.71 0.88 +++++++++++++++++++* Upper HN SER 21 - HA GLU- 68 3.39 20 0.74 0.85 +++++++++++++++++++* Upper HB2 LYS+ 20 - HN SER 21 3.33 1 0.14 0.40 * Upper HB3 LYS+ 20 - HN SER 21 3.33 2 0.15 0.40 * + Upper HN LEU 22 - HA PHE 62 4.07 20 0.49 0.56 +++++*++++++++++++++ Upper HN LEU 22 - HA THR 64 3.76 20 0.66 0.93 +++++++*++++++++++++ Upper HN LEU 22 - HN GLU- 23 3.89 20 0.36 0.42 +++++++++*++++++++++ Upper HN ILE 24 - HN LEU 63 3.73 13 0.21 0.31 +++*++++ + ++ ++ Upper HN GLY 27 - HN ASN 29 4.26 1 0.05 0.26 * Upper HA LEU 26 - HN PHE 28 3.48 20 0.36 0.43 +++++*++++++++++++++ Upper HB3 PRO 25 - HN PHE 28 3.95 20 0.44 0.56 ++*+++++++++++++++++ Upper HB3 PRO 35 - HN PHE 36 3.30 19 0.26 0.37 +*++++++++ +++++++++ Upper HN THR 39 - HN VAL 40 3.76 20 0.62 0.73 ++++++++*+++++++++++ Upper HN VAL 40 - HN ASP- 41 3.61 20 0.83 0.87 ++++++++++*+++++++++ Upper HN VAL 40 - HN MET 54 3.89 5 0.11 0.26 + + +* + Upper HN ASP- 41 - HN LEU 42 3.73 20 0.61 0.76 +++++++++++++++++++* Upper HB2 LEU 42 - HN LEU 43 3.70 7 0.19 0.64 ++ + + ++ * Upper HN ASP- 44 - HN VAL 94 3.58 20 0.46 0.63 +++++++++++++++*++++ Upper HN LEU 43 - HN ASP- 44 3.83 20 0.65 0.69 ++++++++++++++++++*+ Upper HB3 LEU 43 - HN ASP- 44 3.36 2 0.03 0.38 + * Upper HN SER 46 - HN ARG+ 48 3.21 10 0.20 0.53 ++ +++ *++ + + Upper HN SER 46 - HB3 SER 46 3.58 1 0.02 0.36 * Upper HN ARG+ 48 - HN SER 49 3.39 20 1.18 1.20 +++++++++*++++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.30 20 0.54 0.65 +++++++++++++++*++++ Upper HB3 ARG+ 48 - HN SER 49 3.30 3 0.07 0.22 * + + Upper HN TRP 50 - HN THR 51 3.58 20 0.58 0.69 ++++++++++*+++++++++ Upper HN THR 51 - HB THR 51 2.93 10 0.18 0.24 +++ + +++* + + Upper HB VAL 52 - HN ARG+ 53 3.17 2 0.05 0.42 * + Upper HN LYS+ 55 - HN THR 64 3.48 7 0.16 0.39 ++ ++ + + * Upper HN MET 54 - HN LYS+ 55 3.76 20 0.64 0.73 ++++++++++++++*+++++ Upper HN LYS+ 56 - HN ARG+ 57 3.42 20 0.81 0.93 ++++++++++++++*+++++ Upper HN ARG+ 57 - HA LYS+ 60 3.24 20 1.28 1.36 +++++++++++++++++*++ Upper HB2 LYS+ 60 - HN VAL 61 3.64 5 0.19 0.42 + + + *+ Upper HA1 GLY 58 - HN LYS+ 60 3.73 20 0.85 0.93 +++++++++++*++++++++ Upper HN LYS+ 60 - HB2 LYS+ 60 2.96 3 0.21 0.73 + + * Upper HN ASP- 41 - HN PHE 92 3.64 18 0.30 0.45 ++++ +++++ +*+++++++ Upper HN TRP 67 - HN PHE 70 3.83 20 0.88 1.00 +++++++++++*++++++++ Upper HA GLU- 23 - HN LEU 63 3.70 9 0.19 0.32 *+ + + ++ ++ + Upper HN TRP 67 - HN ASN 69 4.10 19 0.26 0.31 ++++++++++*+++++++ + Upper HN GLU- 68 - HN PHE 70 3.61 9 0.21 0.30 ++ ++ *++ + + Upper HN ASN 69 - HN LYS+ 72 3.89 20 0.58 0.61 +++++++*++++++++++++ Upper HN ASN 69 - HB3 ASN 69 3.30 17 0.22 0.28 ++++*++++++++ + +++ Upper HN PHE 70 - HN ASP- 73 3.48 20 0.80 0.84 ++++++++++++++++*+++ Upper HN ASN 75 - HN LEU 76 2.96 20 0.55 0.61 +++++++*++++++++++++ Upper HN ASN 74 - HN LEU 76 3.67 20 0.46 0.53 ++++++++++*+++++++++ Upper HA GLU- 68 - HN PHE 70 4.10 19 0.28 0.34 ++++++++*++++ ++++++ Upper HB3 ASN 69 - HN PHE 70 3.52 16 0.25 0.37 ++++++ +++*++ + +++ Upper HA ASN 69 - HN VAL 71 3.86 20 0.50 0.58 +++++++++++++*++++++ Upper HA LYS+ 72 - HN ASP- 73 3.33 19 0.21 0.22 +*++++++++++++++ +++ Upper HA ASN 69 - HN ASP- 73 3.33 17 0.25 0.34 ++++ +++++ + +++*+++ Upper HA ASP- 73 - HN ASN 74 3.30 20 0.33 0.33 +++++++++++++++*++++ Upper QB LYS+ 72 - HN ASN 74 4.89 3 0.09 0.31 * + + Upper HB3 LEU 76 - HN GLU- 77 3.86 20 0.57 0.62 +++++++++*++++++++++ Upper HN GLU- 77 - HN ASP- 78 3.92 20 0.64 0.68 ++++++++++*+++++++++ Upper HA SER 15 - HN ASP- 78 3.52 17 0.40 0.70 +++++++ ++*+++ + +++ Upper HB2 GLU- 77 - HN ASP- 78 3.02 3 0.06 0.23 +* + Upper HN TYR 81 - HA ILE 96 3.73 11 0.21 0.27 + *++ +++ + + ++ Upper HN LEU 82 - HN GLN 83 3.83 20 0.52 0.59 ++++*+++++++++++++++ Upper HN LYS+ 11 - HN LEU 82 3.30 10 0.21 0.45 + + + +*++ ++ + Upper HN TYR 81 - HN LEU 82 3.76 20 0.72 0.79 ++++++++++++++*+++++ Upper HB2 LEU 82 - HN GLN 83 3.73 1 0.06 0.30 * Upper HN ASP- 89 - HN ARG+ 90 3.24 20 0.59 1.03 ++++++++++++*+++++++ Upper HN TYR 86 - HN ASP- 87 3.67 20 0.84 0.89 +++++++++*++++++++++ Upper HB2 TYR 86 - HN ASP- 87 3.79 10 0.16 0.33 * ++ +++ + +++ Upper HN ARG+ 90 - HN THR 91 3.02 4 0.18 0.51 + + + * Upper HN ASP- 89 - HN THR 91 3.36 20 0.63 0.85 +++++++++*++++++++++ Upper HB2 ASP- 89 - HN THR 91 3.48 20 0.42 0.68 +++*++++++++++++++++ Upper HB3 ASP- 89 - HN THR 91 3.48 19 0.77 1.02 +++++ +++++++*++++++ Upper HN TYR 93 - HN VAL 94 3.73 20 0.47 0.52 +++++++++++++++*++++ Upper HN VAL 94 - HN ILE 95 3.92 20 0.63 0.67 +*++++++++++++++++++ Upper HN MET 10 - HG2 MET 10 4.01 2 0.03 0.31 + * Upper HN LYS+ 17 - HG3 LYS+ 17 3.98 6 0.10 0.32 ++ + * + + Upper HN LEU 22 - HG LEU 22 4.35 11 0.19 0.30 +*++ + +++ + ++ Upper HG2 GLU- 23 - HN ILE 24 4.26 3 0.14 0.26 * + + Upper HG LEU 26 - HN GLY 27 4.01 14 0.25 0.59 + +++++ ++++ *+ + + Upper HG13 ILE 38 - HN THR 39 4.66 3 0.06 0.26 * + + Upper HN VAL 40 - HB VAL 52 4.38 12 0.29 0.64 +* +++ ++ + + +++ Upper HN LEU 43 - HG LEU 43 3.73 3 0.13 0.27 * + + Upper HG3 ARG+ 48 - HN SER 49 4.29 4 0.09 0.24 +++ * Upper HN LYS+ 55 - HG LEU 63 4.10 3 0.10 0.23 + +* Upper QD LYS+ 60 - HN PHE 62 5.76 1 0.04 0.20 * Upper HB ILE 24 - HN LEU 63 4.45 3 0.09 0.34 + * + Upper HE1 TRP 50 - HN ASP- 73 4.51 11 0.21 0.28 +*+++ + + ++ ++ Upper QB ALA 34 - HN PHE 36 4.76 20 0.72 0.74 ++++++++++*+++++++++ Upper HD1 TRP 50 - HA ASN 69 5.04 4 0.16 0.27 + + *+ Upper HB3 LEU 42 - HE3 TRP 50 4.76 2 0.14 0.47 *+ Upper HN TRP 50 - HD1 TRP 50 5.28 2 0.10 0.37 + * Upper HA LYS+ 20 - HD1 TRP 67 4.88 14 0.27 0.48 ++ ++++++ ++*+++ Upper HZ2 TRP 67 - HB VAL 71 5.13 2 0.08 0.23 + * Upper HN ILE 14 - QG GLU- 23 6.01 5 0.16 0.29 ++ + * + Upper QG LYS+ 17 - HN LYS+ 20 4.43 7 0.13 0.36 *+++ + + + Upper QB PRO 25 - HN ASN 29 4.58 2 0.03 0.33 + * Upper QD PRO 25 - HN LEU 26 4.74 20 0.29 0.30 ++++++++*+++++++++++ Upper QD PRO 25 - QE PHE 32 7.66 1 0.02 0.31 * Upper QD TYR 31 - QD ARG+ 88 8.52 2 0.04 0.31 + * Upper QD PHE 32 - QD PRO 37 8.50 17 0.39 0.64 +++*++++++ +++ +++ + Upper QD PRO 33 - QD PRO 37 6.51 18 1.45 1.93 ++++++++++ +++ +++*+ Upper QG PRO 37 - HA LYS+ 55 4.71 2 0.04 0.47 + * Upper HA TRP 50 - QD2 ASN 69 5.50 1 0.08 0.28 * Upper QG MET 54 - HN THR 64 5.08 12 0.22 0.38 ++ ++ * +++ ++ ++ Upper QB LYS+ 55 - HN ARG+ 57 3.96 20 0.70 0.82 ++++++++++++++*+++++ Upper QG LYS+ 56 - HN PHE 62 5.05 2 0.04 0.41 * + Upper QB GLU- 59 - HN LYS+ 60 3.72 1 0.02 0.23 * Upper QQG VAL 65 - HN GLU- 68 4.59 2 0.02 0.26 * + Upper QA GLY 66 - HN GLU- 68 3.31 1 0.15 0.24 * Upper QB LEU 76 - HN GLU- 77 3.63 20 0.36 0.36 +++++++++++++++++*++ Upper HA ARG+ 88 - QD ARG+ 88 3.47 1 0.02 0.26 * Upper QB PHE 92 - HN VAL 94 4.21 20 0.39 0.49 +++++++++++++++++++* VdW HN PHE 13 - HD1 PHE 13 1.95 1 0.02 0.30 * VdW HD1 PHE 13 - O PHE 13 2.20 1 0.02 0.46 * VdW C ILE 14 - HN GLU- 16 2.35 1 0.07 0.26 * VdW O ILE 14 - N SER 18 2.50 19 0.30 0.41 +++++*++++++ +++++++ VdW HB2 SER 15 - HA GLU- 77 2.00 1 0.12 0.20 * VdW HB3 SER 15 - HN ASP- 78 1.95 1 0.02 0.22 * VdW HA SER 18 - O SER 21 2.20 20 0.33 0.59 ++++++++++++*+++++++ VdW HB2 LEU 22 - CG TRP 67 2.40 3 0.06 0.27 + * + VdW HB3 LEU 22 - HB2 LEU 63 2.00 10 0.19 0.31 + ++ + ++ * +++ VdW C LEU 26 - HG LEU 26 2.40 1 0.03 0.20 * VdW O LEU 26 - N GLU- 30 2.50 1 0.07 0.23 * VdW C ASN 29 - CG ASN 29 2.80 3 0.07 0.25 + +* VdW C PHE 32 - HD1 PHE 32 2.40 4 0.09 0.23 *+ + + VdW O PRO 35 - HD3 PRO 37 2.20 20 0.23 0.26 ++++++++++++++*+++++ VdW HG2 PRO 37 - HB3 MET 54 2.00 1 0.02 0.24 * VdW HA THR 39 - O VAL 52 2.20 2 0.11 0.23 *+ VdW HA THR 39 - HA ARG+ 53 2.00 17 0.29 0.43 ++++++++++ + + *++++ VdW N VAL 40 - O VAL 52 2.50 6 0.11 0.31 + *+ + + + VdW HA VAL 52 - HA2 GLY 66 2.00 18 0.26 0.35 ++++++++++ ++ *+++++ VdW O ARG+ 53 - HA LEU 63 2.20 1 0.07 0.22 * VdW N LYS+ 56 - HG2 LYS+ 56 2.30 1 0.14 0.21 * VdW N ARG+ 57 - O LYS+ 60 2.50 19 0.25 0.32 ++++++++++++++*+++ + VdW O VAL 71 - C ASN 75 2.60 3 0.16 0.24 + + * VdW CB ASP- 89 - HN ARG+ 90 2.35 11 0.16 0.21 + + + + + + +++ *+ VdW HB3 ASP- 89 - HN ARG+ 90 1.95 20 0.40 0.49 +++++++++*++++++++++ Angle PSI VAL 7 141.00 161.00 2 2.63 5.09 * + Angle PSI PHE 9 150.00 170.00 1 2.68 5.36 * Angle PSI PRO 12 134.00 146.00 1 1.07 6.30 * Angle PSI PHE 13 119.00 139.00 1 2.03 8.09 * Angle PHI SER 15 286.00 306.00 2 2.90 7.15 + * Angle PHI LYS+ 17 250.00 290.00 20 15.52 21.57 ++++++++++*+++++++++ Angle PSI LYS+ 17 320.00 0.00 3 3.80 6.00 + * + Angle PHI SER 19 286.00 306.00 20 12.46 16.90 ++++++++++++++++*+++ Angle PSI SER 19 315.00 343.00 14 5.91 9.35 ++*+ + ++ + ++++++ Angle PHI SER 21 200.00 268.00 20 13.20 16.85 +++++*++++++++++++++ Angle PSI SER 21 142.00 168.00 19 10.62 17.18 ++++++++++*++++++++ Angle PSI LEU 22 114.00 144.00 1 2.07 5.14 * Angle PSI ILE 24 110.00 132.00 5 3.63 8.78 + +*+ + Angle PHI PHE 28 272.00 306.00 8 4.41 9.09 * + + + + + + + Angle PSI PHE 28 309.00 339.00 2 0.97 10.29 * + Angle PHI ASN 29 284.00 304.00 2 0.94 6.61 + * Angle PSI ASN 29 314.00 336.00 2 1.23 7.24 + * Angle PHI GLU- 30 281.00 305.00 2 1.07 11.08 + * Angle PSI GLU- 30 314.00 348.00 1 2.99 6.44 * Angle PSI PRO 33 137.00 161.00 2 5.60 30.49 + * Angle PHI ALA 34 211.00 263.00 2 3.19 30.63 + * Angle PSI ALA 34 132.00 160.00 20 29.53 31.20 +++*++++++++++++++++ Angle PSI PRO 35 131.00 155.00 1 1.44 6.06 * Angle PHI PHE 36 224.00 290.00 20 32.83 35.26 +++++++++*++++++++++ Angle PSI PHE 36 109.00 147.00 20 16.72 18.50 +++++++++*++++++++++ Angle PSI THR 39 152.00 178.00 2 1.57 6.57 + * Angle PSI VAL 40 140.00 162.00 9 4.96 8.20 +* + ++++ ++ Angle PSI ASP- 41 126.00 160.00 11 5.03 7.63 ++ + ++* ++ +++ Angle PHI LEU 43 234.00 258.00 2 0.78 6.70 + * Angle PSI LEU 43 139.00 169.00 14 4.93 6.84 ++ + *++++++ + ++ + Angle PSI ARG+ 48 137.00 157.00 20 10.99 13.00 ++++++++++*+++++++++ Angle PHI TRP 50 209.00 259.00 5 3.88 5.87 * + + ++ Angle PHI THR 51 246.00 274.00 4 3.21 6.13 + + + * Angle PSI VAL 52 119.00 155.00 4 2.34 5.99 * + ++ Angle PHI ARG+ 53 211.00 257.00 6 4.52 9.43 ++ + * + + Angle PSI ARG+ 53 121.00 153.00 2 0.93 8.91 * + Angle PHI MET 54 223.00 249.00 15 6.17 9.63 *+++ +++ + ++ + ++++ Angle PSI MET 54 122.00 158.00 2 2.65 7.13 * + Angle PSI LYS+ 55 126.00 160.00 1 1.78 6.42 * Angle PSI ARG+ 57 99.00 131.00 10 4.69 7.83 ++ ++ + + *+ ++ Angle PHI GLU- 59 249.00 269.00 13 5.45 8.13 + +++++* + + + +++ Angle PSI GLU- 59 320.00 2.00 4 2.94 9.20 * + + + Angle PHI VAL 61 226.00 274.00 11 5.24 8.40 ++++++ + *+ + + Angle PHI PHE 62 219.00 251.00 5 4.01 7.61 + + ++ * Angle PHI LEU 63 258.00 278.00 1 1.90 7.68 * Angle PHI VAL 65 277.00 303.00 2 2.90 5.63 * + Angle PSI VAL 65 123.00 143.00 16 7.06 9.86 ++++ ++*+++++ + ++ + Angle PHI ASN 69 283.00 303.00 3 4.01 5.54 + + * Angle PHI VAL 71 289.00 309.00 20 7.68 9.91 ++++*+++++++++++++++ Angle PHI LYS+ 72 290.00 310.00 1 2.55 5.73 * Angle PSI ASP- 73 321.00 341.00 15 5.77 7.88 ++ +++ +++ +++*+ ++ Angle PHI ASN 74 255.00 275.00 17 6.46 8.68 +++++ ++++ + +++*+++ Angle PHI LEU 76 50.00 70.00 20 16.19 18.37 +++++++*++++++++++++ Angle PSI LEU 76 7.00 49.00 20 10.18 19.65 ++++++++++++*+++++++ Angle PHI GLU- 77 217.00 253.00 18 7.72 14.41 +++++++++ *+++++++ + Angle PHI ASP- 78 273.00 307.00 7 4.47 8.57 ++ + ++ + * Angle PSI LYS+ 80 135.00 163.00 4 3.57 6.27 + + *+ Angle PSI TYR 86 125.00 157.00 4 2.35 6.88 + * + + Angle PHI ARG+ 90 224.00 264.00 1 2.83 5.05 * Angle PSI ARG+ 90 109.00 147.00 20 43.74 46.76 +++++++++++++++++++* Angle PHI THR 91 224.00 256.00 17 6.12 8.04 +++ ++*++++++++ ++ + Angle PHI TYR 93 236.00 268.00 2 3.59 6.47 + * Angle PHI VAL 94 223.00 261.00 2 3.11 5.43 + * 221 violated distance constraints. 25 violated van der Waals constraints. 63 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.63 +/- 0.24 A (0.34..1.23 A) Average heavy atom RMSD to mean : 1.31 +/- 0.23 A (1.03..1.88 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 8..97.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.69 0.84 0.54 0.96 0.46 0.50 0.54 0.65 0.71 1.31 0.46 0.77 0.87 1.17 1.08 0.79 0.35 0.76 0.82 0.39 2 1.70 0.73 0.58 1.30 0.62 0.75 0.92 0.68 0.54 1.47 0.54 0.67 0.93 1.14 1.08 0.85 0.70 0.82 0.88 0.53 3 1.99 2.08 0.86 1.28 0.83 0.91 1.12 0.39 0.51 1.72 0.67 0.78 0.73 1.45 1.29 0.68 0.87 0.48 0.75 0.64 4 1.66 1.49 2.23 1.07 0.60 0.58 0.64 0.72 0.70 1.31 0.45 0.62 0.96 1.12 1.12 0.85 0.49 0.90 0.83 0.44 5 2.00 2.17 2.03 2.05 1.09 1.05 1.08 1.14 1.24 1.37 1.12 1.22 1.01 1.55 1.11 1.22 1.05 1.24 0.88 0.92 6 1.47 1.37 2.07 1.54 1.88 0.43 0.65 0.71 0.66 1.30 0.51 0.74 0.85 1.20 1.09 0.83 0.47 0.80 0.80 0.42 7 1.43 1.65 2.08 1.72 1.93 1.34 0.59 0.75 0.82 1.24 0.53 0.79 0.93 1.29 1.24 0.88 0.38 0.83 0.83 0.49 8 1.64 1.78 2.32 1.65 1.87 1.52 1.52 0.95 1.01 1.13 0.68 0.91 1.16 1.08 1.32 0.86 0.43 1.02 1.05 0.62 9 1.70 1.77 1.45 1.90 1.82 1.75 1.84 1.98 0.58 1.62 0.50 0.75 0.62 1.35 1.19 0.59 0.67 0.37 0.68 0.48 10 1.65 1.50 1.84 1.70 2.14 1.48 1.75 1.89 1.73 1.59 0.57 0.60 0.77 1.31 1.05 0.81 0.78 0.68 0.77 0.53 11 2.17 2.36 2.72 2.34 2.42 2.21 2.13 2.02 2.52 2.46 1.40 1.39 1.63 1.01 1.66 1.55 1.26 1.68 1.44 1.23 12 1.66 1.54 2.05 1.65 2.08 1.48 1.44 1.58 1.71 1.57 2.32 0.62 0.81 1.19 1.11 0.72 0.42 0.65 0.75 0.34 13 1.82 1.41 2.15 1.60 2.21 1.61 1.67 1.78 1.94 1.55 2.34 1.50 0.90 1.26 1.11 0.87 0.78 0.84 0.74 0.55 14 1.87 1.90 1.71 2.05 1.74 1.90 1.91 2.14 1.21 1.85 2.50 1.88 2.02 1.50 0.91 0.90 0.96 0.71 0.53 0.66 15 2.19 2.11 2.61 2.10 2.51 2.13 2.31 2.11 2.34 2.39 1.90 2.14 2.26 2.42 1.48 1.23 1.15 1.43 1.45 1.07 16 1.75 1.77 2.29 1.93 1.98 1.72 1.89 1.87 2.01 1.72 2.42 1.78 1.83 1.90 2.28 1.30 1.23 1.27 1.05 0.97 17 1.90 1.92 1.79 1.95 1.95 1.91 2.05 1.97 1.82 1.90 2.52 1.98 2.06 1.83 2.33 2.19 0.75 0.51 0.92 0.62 18 1.41 1.57 2.14 1.44 1.77 1.19 1.36 1.42 1.73 1.63 2.19 1.42 1.67 1.90 2.10 1.80 1.85 0.77 0.87 0.42 19 1.92 1.77 1.78 2.04 1.94 1.75 1.81 1.95 1.44 1.68 2.54 1.60 1.83 1.57 2.33 2.10 1.66 1.79 0.80 0.61 20 1.91 1.99 1.68 2.02 1.71 1.90 1.89 2.16 1.53 1.92 2.62 1.97 1.90 1.42 2.59 2.03 1.96 1.88 1.82 0.59 mean 1.14 1.15 1.53 1.24 1.46 1.03 1.14 1.25 1.19 1.19 1.88 1.11 1.25 1.30 1.78 1.39 1.41 1.03 1.26 1.38 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.75 +/- 0.25 A (0.35..1.31 A) (heavy): 1.78 +/- 0.22 A (1.41..2.19 A) Structure 2 (bb ): 0.84 +/- 0.26 A (0.54..1.47 A) (heavy): 1.78 +/- 0.27 A (1.37..2.36 A) Structure 3 (bb ): 0.89 +/- 0.34 A (0.39..1.72 A) (heavy): 2.05 +/- 0.31 A (1.45..2.72 A) Structure 4 (bb ): 0.79 +/- 0.24 A (0.45..1.31 A) (heavy): 1.85 +/- 0.26 A (1.44..2.34 A) Structure 5 (bb ): 1.16 +/- 0.16 A (0.88..1.55 A) (heavy): 2.01 +/- 0.21 A (1.71..2.51 A) Structure 6 (bb ): 0.77 +/- 0.25 A (0.43..1.30 A) (heavy): 1.70 +/- 0.28 A (1.19..2.21 A) Structure 7 (bb ): 0.81 +/- 0.27 A (0.38..1.29 A) (heavy): 1.78 +/- 0.27 A (1.34..2.31 A) Structure 8 (bb ): 0.90 +/- 0.25 A (0.43..1.32 A) (heavy): 1.85 +/- 0.25 A (1.42..2.32 A) Structure 9 (bb ): 0.79 +/- 0.33 A (0.37..1.62 A) (heavy): 1.80 +/- 0.30 A (1.21..2.52 A) Structure 10 (bb ): 0.83 +/- 0.29 A (0.51..1.59 A) (heavy): 1.81 +/- 0.27 A (1.48..2.46 A) Structure 11 (bb ): 1.43 +/- 0.20 A (1.01..1.72 A) (heavy): 2.35 +/- 0.21 A (1.90..2.72 A) Structure 12 (bb ): 0.72 +/- 0.28 A (0.42..1.40 A) (heavy): 1.76 +/- 0.27 A (1.42..2.32 A) Structure 13 (bb ): 0.86 +/- 0.23 A (0.60..1.39 A) (heavy): 1.85 +/- 0.27 A (1.41..2.34 A) Structure 14 (bb ): 0.93 +/- 0.27 A (0.53..1.63 A) (heavy): 1.88 +/- 0.30 A (1.21..2.50 A) Structure 15 (bb ): 1.28 +/- 0.16 A (1.01..1.55 A) (heavy): 2.27 +/- 0.18 A (1.90..2.61 A) Structure 16 (bb ): 1.19 +/- 0.17 A (0.91..1.66 A) (heavy): 1.96 +/- 0.21 A (1.72..2.42 A) Structure 17 (bb ): 0.90 +/- 0.26 A (0.51..1.55 A) (heavy): 1.98 +/- 0.20 A (1.66..2.52 A) Structure 18 (bb ): 0.76 +/- 0.29 A (0.35..1.26 A) (heavy): 1.70 +/- 0.28 A (1.19..2.19 A) Structure 19 (bb ): 0.87 +/- 0.33 A (0.37..1.68 A) (heavy): 1.86 +/- 0.26 A (1.44..2.54 A) Structure 20 (bb ): 0.89 +/- 0.23 A (0.53..1.45 A) (heavy): 1.94 +/- 0.29 A (1.42..2.62 A) Mean structure (bb ): 0.63 +/- 0.24 A (0.34..1.23 A) (heavy): 1.31 +/- 0.23 A (1.03..1.88 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 6.46 7.19 0.00 0.00 2 ALA : 5.62 5.63 0.43 0.74 3 ASP- : 4.41 5.11 0.66 1.91 4 THR : 2.89 3.41 0.73 1.53 5 GLY : 1.61 1.75 0.44 0.68 6 GLU- : 1.09 1.49 0.39 0.98 7 VAL : 0.89 0.97 0.08 0.21 8 GLN : 0.71 1.17 0.06 0.93 9 PHE : 0.65 2.02 0.07 2.07 10 MET : 0.64 1.10 0.08 0.77 11 LYS+ : 0.60 1.69 0.08 1.50 12 PRO : 0.60 0.76 0.07 0.13 13 PHE : 0.46 1.95 0.12 2.00 14 ILE : 0.32 0.88 0.08 0.75 15 SER : 0.31 0.50 0.04 0.29 16 GLU- : 0.36 1.28 0.02 1.08 17 LYS+ : 0.33 1.22 0.02 1.14 18 SER : 0.29 0.68 0.02 0.55 19 SER : 0.25 0.60 0.02 0.51 20 LYS+ : 0.24 1.19 0.02 1.17 21 SER : 0.26 0.51 0.03 0.41 22 LEU : 0.35 0.53 0.04 0.28 23 GLU- : 0.45 0.81 0.03 0.54 24 ILE : 0.51 0.59 0.04 0.21 25 PRO : 0.72 0.80 0.08 0.12 26 LEU : 0.73 1.16 0.05 0.88 27 GLY : 0.91 0.95 0.05 0.06 28 PHE : 0.98 2.12 0.06 1.44 29 ASN : 1.02 1.33 0.07 0.89 30 GLU- : 1.01 1.66 0.12 0.88 31 TYR : 0.79 1.49 0.14 1.07 32 PHE : 0.75 1.68 0.23 1.40 33 PRO : 0.68 0.87 0.12 0.24 34 ALA : 0.77 0.78 0.12 0.13 35 PRO : 0.79 0.81 0.02 0.04 36 PHE : 0.72 1.77 0.03 1.79 37 PRO : 0.53 0.56 0.05 0.08 38 ILE : 0.48 0.58 0.11 0.27 39 THR : 0.46 0.63 0.10 0.39 40 VAL : 0.36 0.70 0.05 0.55 41 ASP- : 0.35 0.85 0.05 0.75 42 LEU : 0.40 0.63 0.06 0.47 43 LEU : 0.49 0.66 0.07 0.42 44 ASP- : 0.59 1.11 0.11 1.00 45 TYR : 0.97 1.79 0.13 1.84 46 SER : 1.21 1.42 0.21 0.47 47 GLY : 0.95 0.91 0.11 0.12 48 ARG+ : 0.69 1.62 0.04 1.53 49 SER : 0.45 0.53 0.06 0.24 50 TRP : 0.36 0.57 0.07 0.84 51 THR : 0.34 0.40 0.05 0.11 52 VAL : 0.44 0.63 0.10 0.35 53 ARG+ : 0.37 1.15 0.04 1.04 54 MET : 0.33 0.47 0.04 0.24 55 LYS+ : 0.29 0.77 0.06 0.53 56 LYS+ : 0.32 0.58 0.03 0.58 57 ARG+ : 0.47 1.59 0.03 1.39 58 GLY : 0.64 0.64 0.02 0.03 59 GLU- : 0.66 1.25 0.02 1.02 60 LYS+ : 0.49 1.01 0.03 0.89 61 VAL : 0.33 0.42 0.05 0.20 62 PHE : 0.32 1.68 0.04 1.76 63 LEU : 0.34 0.49 0.03 0.27 64 THR : 0.39 0.76 0.08 0.66 65 VAL : 0.33 0.56 0.03 0.35 66 GLY : 0.35 0.36 0.04 0.07 67 TRP : 0.32 0.34 0.02 0.19 68 GLU- : 0.27 0.59 0.01 0.54 69 ASN : 0.26 0.42 0.01 0.29 70 PHE : 0.28 0.90 0.01 0.89 71 VAL : 0.27 0.32 0.01 0.11 72 LYS+ : 0.28 1.08 0.01 1.02 73 ASP- : 0.31 1.02 0.01 0.96 74 ASN : 0.37 0.80 0.01 0.65 75 ASN : 0.34 0.45 0.01 0.15 76 LEU : 0.31 0.70 0.02 0.59 77 GLU- : 0.32 0.96 0.05 0.83 78 ASP- : 0.34 1.12 0.02 1.06 79 GLY : 0.34 0.36 0.04 0.08 80 LYS+ : 0.34 1.23 0.04 1.16 81 TYR : 0.38 1.42 0.06 1.31 82 LEU : 0.48 0.96 0.07 0.71 83 GLN : 0.48 0.98 0.04 0.79 84 PHE : 0.48 1.21 0.08 1.08 85 ILE : 0.55 0.70 0.06 0.29 86 TYR : 0.84 2.32 0.13 2.21 87 ASP- : 1.20 2.52 0.55 1.86 88 ARG+ : 1.33 3.56 0.37 3.06 89 ASP- : 1.05 1.20 0.17 0.80 90 ARG+ : 0.77 1.73 0.05 1.67 91 THR : 0.50 0.55 0.09 0.18 92 PHE : 0.45 0.90 0.08 0.81 93 TYR : 0.41 0.92 0.02 0.74 94 VAL : 0.38 0.61 0.07 0.37 95 ILE : 0.31 0.46 0.03 0.27 96 ILE : 0.33 0.41 0.05 0.18 97 TYR : 0.55 1.28 0.21 1.19 98 GLY : 1.17 1.55 0.74 1.08 99 HIS : 2.83 4.48 0.74 2.74 100 ASN : 4.79 5.78 0.79 2.68 101 MET : 6.53 7.17 0.96 2.67 102 CYS : 8.42 8.92 0.00 0.00