Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 46.20 165 89.3 1.29 7 13.3 0.34 9 170.8 9.68 2 46.31 166 90.9 1.29 9 13.5 0.32 11 164.4 8.20 3 46.33 173 91.8 1.29 11 13.5 0.31 13 177.3 9.36 4 46.45 174 91.0 1.30 9 12.5 0.30 9 155.9 8.95 5 46.60 173 92.7 1.31 8 12.9 0.32 11 173.5 9.23 6 46.89 179 92.4 1.28 5 13.2 0.32 10 144.3 9.85 7 46.90 170 90.9 1.27 7 12.9 0.36 10 149.2 8.96 8 46.92 176 93.1 1.29 10 14.3 0.33 16 182.4 8.52 9 46.94 167 91.8 1.29 6 12.9 0.32 5 138.5 9.69 10 46.97 171 92.1 1.27 6 12.9 0.34 14 196.1 10.23 11 47.20 174 92.4 1.29 8 12.7 0.31 14 177.8 9.05 12 47.34 173 92.2 1.28 7 13.9 0.32 13 175.2 9.02 13 47.75 168 92.8 1.28 11 14.7 0.33 9 152.2 10.03 14 47.77 176 94.6 1.29 10 13.1 0.28 11 171.3 10.98 15 48.15 172 92.8 1.22 7 13.4 0.39 12 190.9 9.75 16 48.48 175 93.1 1.28 9 14.1 0.37 10 151.8 8.93 17 48.54 179 95.9 1.33 10 13.5 0.34 15 183.1 9.72 18 48.69 173 95.9 1.28 11 14.9 0.34 12 171.0 9.09 19 48.86 178 93.0 1.29 10 15.7 0.38 11 150.0 9.10 20 48.87 174 93.0 1.30 11 14.6 0.55 14 178.2 8.60 Ave 47.41 173 92.6 1.29 9 13.6 0.34 11 167.7 9.35 +/- 0.89 4 1.5 0.02 2 0.8 0.05 2 15.7 0.64 Min 46.20 165 89.3 1.22 5 12.5 0.28 5 138.5 8.20 Max 48.87 179 95.9 1.33 11 15.7 0.55 16 196.1 10.98 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 18 0.21 0.24 *++++++++++++++++ + Upper HA MET 26 - HB3 MET 26 2.80 4 0.18 0.24 + ++ * Upper HA THR 62 - HB THR 62 2.71 5 0.14 0.32 + * + + + Upper HB3 LEU 68 - HN LYS+ 69 3.33 20 0.51 0.79 +++++++++++++++++++* Upper HB THR 85 - HN GLY 86 3.64 7 0.19 0.23 * ++ ++ ++ Upper HN GLU- 3 - HA GLU- 3 2.40 20 0.28 0.35 ++++++++++++++++*+++ Upper HN VAL 4 - HB VAL 4 2.93 20 0.54 0.62 ++++*+++++++++++++++ Upper HN ASP- 6 - HB3 ASP- 6 3.14 19 0.28 0.41 ++++++ ++++*++++++++ Upper HN LEU 7 - HB3 LEU 7 3.21 20 0.41 0.58 ++++++++*+++++++++++ Upper HB2 LEU 7 - HN GLU- 8 3.73 6 0.09 0.33 * + + +++ Upper HN LEU 7 - HB2 LEU 7 3.21 10 0.18 0.44 +++ + + ++ + + * Upper HN ILE 9 - HB ILE 9 2.99 2 0.03 0.26 * + Upper HB THR 11 - HN ASN 12 2.59 19 0.34 0.49 +++++++++++++++ +++* Upper HN ASN 12 - HB3 ASN 12 3.14 8 0.16 0.40 ++++ + +* + Upper HN ALA 13 - HA ALA 13 2.52 20 0.33 0.37 +*++++++++++++++++++ Upper HN GLU- 19 - HB2 GLU- 19 3.08 9 0.18 0.41 ++* +++ + + + Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 20 0.60 0.63 ++++++++++++*+++++++ Upper HA2 GLY 25 - HA SER 67 4.51 20 0.34 0.52 ++++++*+++++++++++++ Upper HA ALA 24 - HN LYS+ 69 3.36 10 0.18 0.35 + ++ + + + * +++ Upper HN MET 26 - HB2 MET 26 3.11 1 0.02 0.33 * Upper HN LEU 28 - HB3 LEU 28 2.80 12 0.24 0.48 + + + +++ +++ *+ + Upper HN LEU 31 - HB3 LEU 31 2.87 15 0.22 0.26 +*+ ++ ++ +++ + ++++ Upper HA ASP- 30 - HB2 LYS+ 33 3.30 1 0.07 0.25 * Upper HN LYS+ 33 - HB3 LYS+ 33 2.90 1 0.03 0.35 * Upper HA LYS+ 34 - HN GLU- 36 3.08 20 0.72 0.77 ++++++++++++++++++*+ Upper HN LYS+ 34 - HB3 LYS+ 34 2.71 1 0.07 0.24 * Upper HA GLU- 36 - HN GLY 40 3.70 2 0.15 0.40 + * Upper HN LEU 35 - HA GLU- 36 4.26 20 0.52 0.57 +++++++++++++++++*++ Upper HA VAL 39 - HN THR 41 3.86 20 0.27 0.29 ++++++++++++++++++*+ Upper HA2 GLY 40 - HN THR 41 3.21 12 0.20 0.21 + +++++ + + + + *+ Upper HB THR 41 - HN THR 42 2.87 2 0.05 0.49 * + Upper HB THR 42 - HN VAL 43 2.80 20 0.31 0.41 +++++++++++++++++*++ Upper HA VAL 43 - HN ASP- 44 3.27 20 0.24 0.26 +++++++++++*++++++++ Upper HN ASP- 44 - HA ASP- 44 2.62 19 0.23 0.26 +++++++++++++++++ *+ Upper HA VAL 38 - HN VAL 39 3.27 20 0.34 0.34 +++++++++++++++++*++ Upper HA SER 45 - HN MET 46 2.87 20 0.36 0.41 +++++++++++*++++++++ Upper HB2 MET 46 - HN ARG+ 47 4.07 16 0.24 0.31 +*++ +++ ++ +++ ++++ Upper HA MET 46 - HN VAL 82 3.14 20 0.69 0.77 +++++++++++++++*++++ Upper HA LEU 50 - HN HIS 80 3.83 6 0.16 0.36 + * +++ + Upper HB2 PHE 51 - HN ASP- 52 4.29 3 0.13 0.23 + * + Upper HA2 GLY 53 - HN ASP- 55 3.89 11 0.15 0.29 ++* ++ ++ + + ++ Upper HN GLN 56 - HA GLN 56 2.59 20 0.33 0.33 +++++++++*++++++++++ Upper HN GLN 56 - HB2 GLN 56 3.33 1 0.02 0.39 * Upper HB2 GLN 56 - HN LEU 57 3.92 7 0.13 0.27 ++ ++ + *+ Upper HA GLN 56 - HB2 LEU 57 4.17 20 0.37 0.51 +++++++++++++*++++++ Upper HA GLN 56 - HB3 LEU 57 4.17 20 0.37 0.41 +++++++++++++++++++* Upper HB2 LYS+ 58 - HN GLY 59 3.11 8 0.19 0.29 + * ++ +++ + Upper HA2 GLY 59 - HN GLU- 60 2.56 3 0.12 0.26 + + * Upper HA ASP- 63 - HA2 GLY 64 4.26 18 0.26 0.32 +++++++++++++ +++ *+ Upper HA ASP- 63 - HA1 GLY 64 4.26 20 0.74 0.90 ++++++++++++++++++*+ Upper HN LYS+ 66 - HB3 LYS+ 66 2.90 1 0.09 0.65 * Upper HA LYS+ 66 - HN SER 67 2.52 20 0.43 0.50 +++++++*++++++++++++ Upper HA ASP- 70 - HN LEU 71 3.21 20 0.38 0.40 +++++++++++++++++*++ Upper HN LEU 71 - HB3 LEU 71 3.27 1 0.15 0.20 * Upper HA ARG+ 74 - HN ASP- 75 2.52 16 0.23 0.29 ++ + +++ ++++++*++ + Upper HA ASP- 75 - HB3 ASP- 75 2.83 2 0.05 0.22 * + Upper HN ASP- 75 - HB2 ASP- 75 3.08 14 0.33 0.57 ++++++++ +++ ++ * Upper HA ARG+ 78 - HB ILE 79 3.80 19 0.30 0.52 +++++++++++++++++*+ Upper HB ILE 9 - HN THR 10 3.55 18 0.29 0.44 + ++*++++++ ++++++++ Upper HA ALA 81 - HB VAL 82 4.04 1 0.09 0.24 * Upper HN GLN 49 - HA ALA 81 3.61 19 0.28 0.36 ++++++*++ ++++++++++ Upper HB VAL 82 - HN ASP- 83 3.58 20 0.51 0.68 +++++++++++++++++*++ Upper HN VAL 84 - HB VAL 84 3.21 2 0.03 0.33 * + Upper HN ASP- 90 - HB2 ASP- 90 3.18 1 0.02 0.29 * Upper HN ASP- 54 - HB3 ASP- 54 3.30 9 0.22 0.51 + ++ ++ *+ ++ Upper HN ASP- 93 - HB3 ASP- 93 3.18 1 0.09 0.22 * Upper HA VAL 97 - HN GLU- 98 2.62 4 0.10 0.56 * +++ Upper HN ASP- 112 - HA SER 113 3.30 20 0.33 0.37 +++++++++++++++*++++ Upper HB3 PHE 16 - HD3 PRO 17 4.29 4 0.08 0.30 * ++ + Upper HB2 PHE 16 - HD3 PRO 17 4.29 5 0.09 0.27 + ++ +* Upper HA ALA 24 - HG LEU 68 4.01 3 0.11 0.50 + + * Upper HG3 MET 26 - HN LEU 31 4.94 1 0.02 0.40 * Upper HA LYS+ 32 - HE3 LYS+ 32 5.50 2 0.04 0.37 + * Upper HN LYS+ 32 - HE2 LYS+ 32 5.50 1 0.03 0.23 * Upper HN LYS+ 34 - HG2 LYS+ 34 4.29 19 0.28 0.32 +++++++++++++++++ *+ Upper HN LYS+ 34 - HG3 LYS+ 34 4.29 11 0.20 0.23 + + + + + ++++ * + Upper HN GLU- 36 - HG3 GLU- 36 4.04 2 0.16 0.20 + * Upper HN LEU 37 - HG LEU 37 3.36 20 0.25 0.28 +++++++*++++++++++++ Upper HN GLN 56 - HG3 GLN 56 3.67 2 0.03 0.43 + * Upper HG3 GLN 56 - HN LEU 57 5.16 1 0.12 0.33 * Upper HG2 LYS+ 58 - QE TYR 77 7.63 1 0.01 0.23 * Upper HN LYS+ 66 - HG LEU 71 4.17 18 0.28 0.44 +++++ ++++++++*++++ Upper HA LEU 68 - HG LEU 71 3.80 9 0.19 0.33 *+ + + + + ++ + Upper HG LEU 50 - HA VAL 73 3.92 11 0.24 0.47 +++ +++++ +*+ Upper HB3 TYR 5 - QD1 LEU 7 5.60 2 0.04 0.47 * + Upper QD1 ILE 9 - HN ILE 79 5.13 3 0.06 0.38 + * + Upper HN GLY 25 - HA MET 26 3.92 20 0.37 0.63 ++++++++++++++++++*+ Upper HB3 HIS 80 - HN ALA 81 3.92 20 0.47 0.53 ++*+++++++++++++++++ Upper HN HIS 80 - HN ALA 81 3.89 20 0.48 0.57 ++++++*+++++++++++++ Upper HA THR 10 - HN ALA 81 3.92 20 0.52 0.62 ++++++++++++++++++*+ Upper HB2 HIS 80 - HN ALA 81 3.92 6 0.16 0.27 ++ ++ + * Upper HA ILE 9 - HN ILE 79 3.30 4 0.12 0.25 * + + + Upper HN THR 10 - HN ILE 79 3.80 20 0.34 0.44 +++++++++++++++++++* Upper HN ARG+ 47 - HA ALA 81 3.73 20 0.36 0.50 +++++++++*++++++++++ Upper HB3 GLN 56 - HN LEU 57 3.92 1 0.03 0.55 * Upper HN GLN 49 - HA ILE 79 3.55 20 0.41 0.48 *+++++++++++++++++++ Upper HN ALA 24 - HN MET 26 3.70 20 0.62 0.77 +++++++++++++++++++* Upper HN GLU- 3 - HA VAL 4 4.26 20 0.31 0.33 +++*++++++++++++++++ Upper HN ILE 48 - HN LEU 61 4.07 9 0.19 0.40 + + + *++++ + Upper HB2 ASP- 6 - HN LEU 7 3.64 19 0.27 0.40 ++++++++++++++++++* Upper HB3 ASP- 6 - HN LEU 7 3.64 16 0.24 0.37 +++++++++ +*++ ++ + Upper HN LEU 7 - HA LYS+ 20 4.45 20 0.39 0.48 +++++++++++++++++++* Upper HN LEU 7 - HN GLU- 8 4.04 20 0.42 0.44 ++++++++++++++++*+++ Upper HN LYS+ 20 - HB3 LYS+ 20 3.11 13 0.21 0.53 ++ ++ +++ *+ +++ + Upper HN LYS+ 20 - HN LYS+ 21 3.58 20 0.57 0.67 ++++++++++++*+++++++ Upper HN ILE 48 - HA GLN 49 3.76 20 0.94 1.00 ++++++++++*+++++++++ Upper HN GLU- 98 - HA LYS+ 99 3.18 20 0.55 0.57 +++++++*++++++++++++ Upper HB VAL 97 - HN GLU- 98 4.45 2 0.08 0.21 *+ Upper HN VAL 97 - HN GLU- 98 3.49 4 0.12 0.55 + *++ Upper HN ASP- 6 - HN ASP- 75 4.38 19 0.35 0.50 +++++++++*+ ++++++++ Upper HB VAL 4 - HN TYR 5 3.05 20 0.38 0.48 +++++++++++++++++++* Upper HN TYR 5 - HA PRO 23 3.21 14 0.22 0.30 +*+ ++++ ++++++ + Upper HB2 LYS+ 69 - HN ASP- 70 3.80 5 0.14 0.26 *+ + + + Upper HA LEU 68 - HN ASP- 70 3.55 20 0.56 0.62 ++++++++*+++++++++++ Upper HN ASP- 63 - HB3 ASP- 63 2.80 8 0.24 0.83 + +*+ + + + + Upper HN ASP- 63 - HB2 ASP- 63 2.80 5 0.11 0.55 + + + * + Upper HB THR 62 - HN ASP- 63 3.49 15 0.42 0.60 ++++ ++ +++ + ++++* Upper HN ASP- 63 - HN GLY 64 3.98 9 0.23 0.53 + + + + +* +++ Upper HB3 ASP- 83 - HN VAL 84 3.83 3 0.05 0.37 * + + Upper HB2 ASP- 83 - HN VAL 84 3.83 3 0.07 0.38 * + + Upper HN ARG+ 47 - HN VAL 84 3.89 3 0.04 0.24 * + + Upper HN MET 26 - HN SER 27 3.76 20 0.69 0.91 ++++++++++++++++++*+ Upper HA THR 11 - HN ALA 13 3.58 20 0.31 0.49 ++++++++++++*+++++++ Upper HB2 ASN 12 - HN ALA 13 3.73 8 0.15 0.34 + +++ + + *+ Upper HB3 ASN 12 - HN ALA 13 3.73 12 0.19 0.29 ++ +++ ++*++++ Upper HN TYR 77 - HN ARG+ 78 3.64 20 1.01 1.02 +++++++++++++++*++++ Upper HA LEU 7 - HN TYR 77 3.64 1 0.12 0.25 * Upper HN ASP- 105 - HA ASP- 105 2.65 1 0.02 0.22 * Upper HA MET 26 - HN SER 27 2.40 19 0.48 0.58 +++++++++++*++++++ + Upper HN SER 27 - HA ASP- 30 3.42 20 1.17 1.33 ++++++++++++++++*+++ Upper HB3 MET 26 - HN SER 27 3.52 1 0.02 0.35 * Upper HA THR 10 - HN MET 18 3.80 14 0.22 0.30 + ++++ + ++ *+++++ Upper HN LEU 68 - HN LEU 71 4.17 20 0.37 0.42 ++++++++++++++++*+++ Upper HA LYS+ 69 - HN VAL 73 3.45 1 0.13 0.21 * Upper HN MET 46 - HB3 MET 46 2.83 1 0.02 0.34 * Upper HB3 SER 45 - HN MET 46 3.67 14 0.22 0.26 + +++++ + +++++ *+ Upper HN MET 46 - HN ARG+ 47 3.80 20 0.64 0.69 +++++++++++*++++++++ Upper HB2 SER 45 - HN MET 46 3.67 20 0.50 0.57 +++++++++*++++++++++ Upper HB2 ASP- 70 - HN LEU 71 3.27 20 0.31 0.38 +++++++++++++++*++++ Upper HA ASP- 6 - HN LYS+ 21 4.04 16 0.28 0.41 +++*+++++++ + + +++ Upper HN LEU 7 - HN LYS+ 21 4.48 2 0.12 0.42 + * Upper HN THR 10 - HN THR 11 4.17 16 0.20 0.28 +++*++ +++++ ++ + ++ Upper HN LYS+ 66 - HB2 LYS+ 66 2.90 1 0.05 0.81 * Upper HN LYS+ 66 - HA LYS+ 66 2.65 20 0.28 0.29 ++++*+++++++++++++++ Upper HB2 ASP- 63 - HN LYS+ 66 3.83 13 0.34 0.67 ++ + ++ ++* +++ ++ Upper HN LYS+ 66 - HN SER 67 3.67 20 0.57 0.64 ++++++*+++++++++++++ Upper HA ASP- 63 - HN LYS+ 66 3.73 18 0.52 0.85 ++++ ++++++++ +*++++ Upper HN ASP- 52 - HA LEU 57 3.67 7 0.13 0.23 +++ + * + + Upper HN ASP- 52 - HN GLY 53 4.14 1 0.03 0.30 * Upper HA ASP- 30 - HN LYS+ 34 4.11 15 0.25 0.39 + +++++ ++++++ * ++ Upper HA LYS+ 32 - HN LYS+ 34 4.11 8 0.18 0.25 + + ++ ++ + * Upper HB2 LEU 28 - HN ASN 29 3.21 18 0.40 0.60 ++++++*+++++ +++ +++ Upper HA SER 27 - HN ASN 29 3.61 20 0.36 0.44 +++++*++++++++++++++ Upper HA ASP- 15 - HN PHE 16 3.08 7 0.19 0.23 + * + + + + + Upper HN VAL 82 - HB VAL 82 2.87 18 0.28 0.39 ++++++*+++++ ++++++ Upper HN ASP- 55 - HB3 ASP- 55 3.33 11 0.26 0.48 +++ ++ +* + + ++ Upper HN ASP- 55 - HA ASP- 55 2.43 9 0.17 0.45 + ++ ++ ++ *+ Upper HA1 GLY 53 - HN ASP- 55 3.89 7 0.10 0.31 + ++ *+ ++ Upper HN GLY 53 - HN ASP- 55 3.67 1 0.06 0.61 * Upper HA LEU 68 - HN LYS+ 69 3.21 20 0.30 0.32 ++++++++++++++++++*+ Upper HA ASP- 63 - HN ALA 65 3.52 7 0.16 0.31 ++ + + +* + Upper HB2 ASP- 63 - HN ALA 65 4.29 12 0.21 0.51 ++ + ++ ++* + + ++ Upper HN LEU 35 - HB VAL 38 3.24 20 0.94 1.02 ++++++*+++++++++++++ Upper HB2 LEU 37 - HN VAL 38 3.61 20 0.86 0.88 *+++++++++++++++++++ Upper HN VAL 38 - HB VAL 39 3.80 20 0.67 0.75 ++++++++++++++*+++++ Upper HB2 LEU 31 - HN LYS+ 32 3.14 14 0.22 0.30 + ++++ ++ +++* + ++ Upper HA ASP- 30 - HN LYS+ 33 3.08 18 0.32 0.47 ++++++++++++++ + *++ Upper HN GLN 56 - HB3 GLN 56 3.33 19 0.37 0.50 +++++++++++*++ +++++ Upper HA PHE 51 - HN GLN 56 3.89 20 0.36 0.45 ++++++++++++++*+++++ Upper HB2 ARG+ 74 - HN ASP- 75 2.87 19 0.41 0.55 ++++++++*+++++++++ + Upper HN ASP- 75 - HN GLY 76 3.73 20 0.81 0.86 +++++++++++*++++++++ Upper HA TYR 5 - HN ASP- 75 4.14 8 0.15 0.36 + + + + ++ * + Upper HA LYS+ 33 - HN VAL 43 4.17 20 0.37 0.61 +++++++++++++++++*++ Upper HB VAL 43 - HN ASP- 44 2.93 6 0.18 0.26 + + ++*+ Upper HN ASP- 44 - HN MET 46 3.67 1 0.14 0.21 * Upper HN ASN 12 - HB2 ASN 12 3.14 9 0.18 0.41 + +++ +* + ++ Upper HN LEU 37 - HN VAL 39 3.42 20 0.69 0.71 +++++++++++*++++++++ Upper HN THR 85 - HA THR 85 2.59 20 0.33 0.33 +*++++++++++++++++++ Upper HA ASP- 83 - HN THR 85 3.52 3 0.15 0.23 + * + Upper HN LEU 37 - HB2 LEU 37 2.90 20 0.32 0.34 ++++++++++++*+++++++ Upper HB2 GLU- 36 - HN LEU 37 3.24 19 0.24 0.32 ++++++++++++++++*++ Upper HN SER 45 - HB3 SER 45 2.96 13 0.21 0.25 + + ++++ +* + ++++ Upper HN SER 45 - HA MET 46 4.04 20 0.30 0.36 +++++++++++++++++*++ Upper HA ASP- 105 - HN THR 106 2.96 2 0.06 0.60 * + Upper HA LEU 61 - HN THR 62 2.68 20 0.91 0.96 +++++++++++++*++++++ Upper HN THR 41 - HA THR 41 2.74 2 0.19 0.21 + * Upper HN THR 41 - HN THR 42 3.70 5 0.14 0.28 + * + + + Upper HB3 ASP- 63 - HN GLY 64 3.64 2 0.05 0.46 *+ Upper HB2 ASP- 63 - HN GLY 64 3.64 2 0.07 0.71 *+ Upper HN THR 14 - HA THR 14 2.68 20 0.25 0.27 +++++++++++++++++*++ Upper HA THR 41 - HN THR 42 2.56 20 0.67 0.73 +*++++++++++++++++++ Upper HN THR 42 - HN VAL 43 3.76 20 0.51 0.57 +++++++++++++++++*++ Upper HA THR 10 - HN THR 11 2.40 3 0.09 0.25 + + * Upper HN THR 11 - HN THR 14 3.33 1 0.10 0.21 * Upper HN THR 11 - HN ASN 12 3.27 20 1.10 1.28 ++++++++++++*+++++++ Upper HN THR 11 - HA HIS 80 4.26 6 0.15 0.33 * ++ ++ + Upper HA VAL 38 - HN GLY 40 3.11 20 0.96 1.01 *+++++++++++++++++++ Upper HB VAL 39 - HN GLY 40 3.08 20 0.30 0.35 *+++++++++++++++++++ Upper HN GLY 40 - HA THR 41 4.04 20 1.17 1.19 +++*++++++++++++++++ Upper HB VAL 38 - HN GLY 40 3.80 20 0.82 0.84 +++++++*++++++++++++ Upper HN GLY 53 - HA TYR 77 4.04 2 0.13 0.46 *+ Upper HB3 LEU 71 - HN GLY 72 3.61 19 0.34 0.44 ++*++++++++++++ ++++ Upper HB3 LYS+ 58 - HN GLY 59 3.11 1 0.14 0.27 * Upper HA LEU 57 - HN GLY 59 3.45 20 0.23 0.26 +++++++++++++++*++++ Upper HN LEU 28 - HN LYS+ 66 3.92 12 0.21 0.33 + + +* +++ + + + ++ Upper HN SER 27 - HN LEU 28 3.83 20 0.58 0.61 ++++++++++++++++++*+ Upper HA TYR 100 - HN GLU- 101 2.46 3 0.15 0.85 + + * Upper HN ASP- 83 - HB3 ASP- 83 2.93 17 0.45 0.55 +++++ +++ +*++++ +++ Upper HA LEU 28 - HN LEU 31 3.30 1 0.09 0.22 * Upper HN ASP- 15 - HA PHE 16 4.29 14 0.21 0.26 + +++ *+ +++++ + + + Upper HA GLU- 98 - HN LYS+ 99 2.59 1 0.12 0.31 * Upper HA SER 95 - HN MET 96 3.21 3 0.05 0.33 + *+ Upper HN ASP- 6 - HN LEU 7 3.80 20 0.62 0.69 ++++++*+++++++++++++ Upper HN TYR 5 - HN ASP- 6 3.89 20 0.40 0.58 +++++++++++*++++++++ Upper HN VAL 4 - HN TYR 5 3.76 20 0.54 0.59 +++++++*++++++++++++ Upper HN TYR 5 - HN ALA 24 3.55 15 0.22 0.31 ++++ +++++++ *++ + Upper HN VAL 4 - HN ALA 24 3.64 17 0.24 0.29 +++++++ ++*+ ++++++ Upper HN THR 2 - HN GLU- 3 3.36 20 0.91 0.92 ++++++++++*+++++++++ Upper HN THR 10 - HA THR 11 4.51 15 0.23 0.35 ++ +++ +++++ +* + ++ Upper HN MET 18 - HN GLU- 19 3.80 20 0.45 0.63 ++++++++++++++++*+++ Upper HN GLU- 19 - HN LYS+ 20 3.33 20 1.26 1.31 ++++*+++++++++++++++ Upper HN LYS+ 20 - HA LYS+ 21 4.35 1 0.09 0.22 * Upper HN LYS+ 21 - HN TYR 22 4.07 20 0.51 0.53 ++++++++++++++++*+++ Upper HN SER 45 - HN VAL 84 4.54 20 0.31 0.45 ++++++++*+++++++++++ Upper HN ILE 48 - HN GLN 49 4.07 16 0.24 0.33 +++++++++*+ + ++++ Upper HN ASP- 54 - HN GLN 56 3.05 7 0.18 0.44 + ++ + +*+ Upper HN LEU 57 - HN LYS+ 58 4.11 20 0.36 0.39 ++++++++*+++++++++++ Upper HN GLY 59 - HN GLU- 60 3.80 20 0.55 0.58 +++++++++++++*++++++ Upper HN LEU 50 - HN LEU 61 3.61 20 0.42 0.53 +++++*++++++++++++++ Upper HN LEU 61 - HA THR 62 4.29 20 0.72 0.90 +++++++++++++++++*++ Upper HA PHE 51 - HN LEU 57 4.32 5 0.12 0.29 + *+ + + Upper HN LYS+ 69 - HN GLY 72 4.38 19 0.31 0.47 +++++++++++++ +*++++ Upper HN SER 67 - HN LYS+ 69 4.04 20 0.55 0.69 ++++*+++++++++++++++ Upper HN SER 67 - HN LEU 68 4.11 20 0.33 0.39 +++++*++++++++++++++ Upper HA TYR 5 - HN GLY 76 4.45 20 0.44 0.62 ++++++++*+++++++++++ Upper HN ARG+ 78 - HN ILE 79 4.17 20 0.38 0.41 ++++++++++*+++++++++ Upper HN GLU- 8 - HN ARG+ 78 4.45 2 0.10 0.26 + * Upper HA ILE 48 - HN VAL 82 3.49 20 0.59 0.75 ++++++++++++++++++*+ Upper HN VAL 82 - HN ASP- 83 3.76 20 0.59 0.63 +++++++++++++*++++++ Upper HN LYS+ 109 - HN ARG+ 110 3.45 20 0.82 0.85 +++++++++++*++++++++ Upper HA ASN 12 - HN ALA 13 3.33 9 0.20 0.25 + +++ ++ + +* Upper HN GLU- 19 - HB3 GLU- 19 3.08 13 0.27 0.46 ++++ + ++++++* + Upper HN TYR 22 - HA PRO 23 4.01 20 0.82 0.91 ++++++*+++++++++++++ Upper HA VAL 4 - HN TYR 22 4.07 16 0.22 0.31 ++++++*+ +++ +++ + + Upper HN LEU 35 - HB3 LEU 35 3.05 13 0.25 0.37 ++++ +* + ++++++ Upper HN LEU 35 - HB3 GLU- 36 4.66 20 0.40 0.45 *+++++++++++++++++++ Upper HA2 GLY 64 - HN LYS+ 66 4.32 15 0.27 0.37 ++ + ++++ +*+ +++ ++ Upper HA SER 67 - HN LYS+ 69 3.73 1 0.13 0.22 * Upper HN LYS+ 69 - HB3 ASP- 70 4.60 20 0.42 0.54 ++++++++++++++++++*+ Upper HB2 ASP- 70 - HN GLY 72 4.69 20 0.45 0.51 +++++++++++++++*++++ Upper HB2 ARG+ 74 - HN TYR 77 4.51 6 0.11 0.26 + + + + *+ Upper HB3 ARG+ 74 - HN TYR 77 4.51 18 0.41 0.58 +++++++*+++++++ ++ + Upper HB ILE 79 - HN HIS 80 3.95 20 0.46 0.58 ++++++*+++++++++++++ Upper HA THR 85 - HN GLY 86 2.80 20 0.42 0.44 +++++++*++++++++++++ Upper HB2 TYR 100 - HN GLU- 101 3.55 4 0.06 0.27 * + ++ Upper HB3 TYR 100 - HN GLU- 101 3.55 3 0.05 0.28 * + + Upper HN PHE 51 - HA LEU 57 4.48 2 0.12 0.29 *+ Upper HB ILE 48 - HN LEU 61 4.11 4 0.13 0.31 * + + + Upper HN ASP- 63 - QD LYS+ 66 6.38 5 0.14 0.25 + + + *+ Upper HN GLU- 36 - HG2 GLU- 36 4.04 2 0.19 0.43 +* Upper HB VAL 4 - HN TYR 22 4.26 2 0.08 0.22 * + Upper HG LEU 50 - HN TYR 77 4.54 20 0.72 0.96 ++++++++++++++++++*+ Upper HG LEU 50 - HN ARG+ 78 4.29 1 0.02 0.29 * Upper HN LEU 68 - HG LEU 68 2.65 3 0.12 0.32 + + * Upper QE TYR 5 - HN ASP- 75 7.14 3 0.05 0.28 * + + Upper HG2 GLU- 36 - HN VAL 43 5.00 1 0.01 0.23 * Upper HG LEU 28 - HN GLY 64 4.32 2 0.06 0.30 +* Upper HN ILE 48 - HG2 GLU- 60 5.50 1 0.01 0.25 * Upper HN LEU 71 - HG LEU 71 3.02 10 0.16 0.30 + + + * ++ +++ + Upper HN ASN 12 - HD22 ASN 12 5.50 3 0.04 0.27 ++ * Upper QE TYR 5 - HN ASP- 70 7.63 3 0.05 0.29 + + * Upper HN LYS+ 32 - HE3 LYS+ 32 5.50 1 0.06 0.25 * Upper HG LEU 7 - HN TYR 77 5.25 2 0.04 0.31 + * Upper HN GLU- 60 - QG2 THR 62 6.00 3 0.15 0.36 * + + Upper HD22 ASN 12 - QB ALA 13 6.53 3 0.09 0.24 * + + Upper HN LEU 7 - QB LEU 7 2.90 12 0.17 0.31 +++ ++ + ++ + ++* Upper HB THR 11 - QD2 ASN 12 6.37 3 0.05 0.39 +* + Upper HN GLU- 19 - QB GLU- 19 2.78 3 0.07 0.25 * + + Upper QB GLU- 19 - HN LYS+ 21 4.68 20 0.48 0.53 ++++++++++++++*+++++ Upper QB LYS+ 20 - HN LYS+ 21 3.36 19 0.29 0.36 +++++++++++ +++++++* Upper QB LYS+ 20 - HN TYR 22 5.51 4 0.14 0.24 + + + * Upper HN GLU- 36 - QG GLU- 36 3.57 2 0.19 0.26 + * Upper QB MET 46 - HN ARG+ 47 3.57 3 0.12 0.25 * + + Upper HN LEU 50 - QB LYS+ 58 4.52 1 0.14 0.21 * Upper HG LEU 50 - QB ASP- 52 5.95 11 0.17 0.46 +++ ++ ++ + + *+ Upper QB ASP- 52 - HN GLY 53 3.81 5 0.08 0.28 ++ + *+ Upper QB ASP- 52 - HN ARG+ 78 4.86 11 0.20 0.41 *+ + ++ ++ + +++ Upper HN GLY 53 - QB GLN 56 3.81 9 0.21 0.37 + ++ ++ ++ *+ Upper HB2 ASP- 54 - HE22 GLN 56 7.23 1 0.02 0.25 * Upper HB3 ASP- 54 - HE22 GLN 56 7.23 1 0.01 0.30 * Upper HN THR 62 - QB ASP- 63 4.86 1 0.05 0.20 * Upper HA ASP- 63 - QA GLY 64 4.00 12 0.20 0.29 ++ + ++ +++ + + *+ Upper QB ASP- 63 - HN GLY 64 3.47 2 0.03 0.28 *+ Upper HN LYS+ 66 - QB LYS+ 66 2.65 1 0.02 0.25 * Upper QG LYS+ 66 - HN ASP- 70 5.11 1 0.03 0.69 * Upper QG LYS+ 66 - HG LEU 71 4.09 3 0.13 0.37 + + * Upper HN ASP- 75 - QB ASP- 75 2.72 4 0.11 0.25 * + + + Angle PSI THR 2 114.00 138.00 20 7.36 8.08 ++++++++++++++*+++++ Angle PSI TYR 5 112.00 140.00 1 0.94 5.14 * Angle PSI ASP- 6 116.00 142.00 3 2.28 6.37 + * + Angle PHI LEU 7 235.00 273.00 6 3.49 8.14 + + + ++ * Angle PSI LEU 7 129.00 155.00 10 4.81 8.60 +++ + +++ + + * Angle PHI GLU- 8 213.00 249.00 8 4.12 8.06 *++ + + ++ + Angle PHI ILE 9 234.00 264.00 4 3.23 7.17 + * + + Angle PSI LYS+ 20 132.00 160.00 1 3.73 5.09 * Angle PSI TYR 22 132.00 170.00 1 0.89 5.00 * Angle PHI LEU 28 287.00 307.00 12 5.20 7.84 + *+ ++ +++++++ Angle PHI ASP- 30 284.00 304.00 1 0.29 5.02 * Angle PSI ASP- 30 314.00 336.00 1 0.88 6.11 * Angle PSI LYS+ 32 308.50 328.50 2 1.30 6.86 + * Angle PHI LYS+ 33 281.00 301.00 2 1.19 6.48 * + Angle PHI LEU 35 283.00 303.00 14 5.57 7.50 ++++++++ +++ * + + Angle PSI LEU 35 309.00 331.00 20 9.04 10.23 +++++++++*++++++++++ Angle PHI LEU 37 285.00 305.00 5 4.46 6.98 + + *++ Angle PSI ARG+ 47 121.00 141.00 9 5.18 10.98 ++ + + *+ + ++ Angle PHI LEU 50 223.00 251.00 17 6.80 9.69 +++ +++*++++++++++ Angle PSI LEU 57 119.00 143.00 1 2.83 5.25 * Angle PSI THR 62 358.00 18.00 4 3.59 5.95 *+ + + Angle PSI SER 67 151.00 179.00 16 6.61 10.03 +++++ ++++ +*++ ++ + Angle PHI LEU 68 289.00 309.00 1 0.36 5.18 * Angle PHI LYS+ 69 285.00 305.00 10 4.61 9.09 + + ++ + ++ +* + Angle PHI ASP- 70 282.00 302.00 16 5.82 7.62 +++*+ + ++++ ++++++ Angle PHI LEU 71 257.00 285.00 10 4.90 6.86 +++ ++ +*++ + Angle PHI GLY 76 76.00 96.00 6 2.88 8.16 + + + + + * Angle PSI GLY 76 346.00 16.00 7 3.58 7.03 + + + *+ + + Angle PHI ARG+ 78 222.00 254.00 2 2.45 5.42 * + Angle PSI LYS+ 109 118.00 158.00 19 6.36 6.64 ++++++++*++ ++++++++ 297 violated distance constraints. 30 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.55 +/- 0.15 A (0.35..1.00 A) Average heavy atom RMSD to mean : 1.11 +/- 0.11 A (0.94..1.37 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 0.78 0.82 0.64 0.74 0.53 0.72 0.98 0.86 0.61 0.54 0.80 0.59 0.85 0.60 0.60 0.95 1.23 0.84 0.48 0.48 2 1.43 0.59 0.94 1.14 0.80 1.06 0.74 0.36 0.87 0.85 1.01 0.90 1.03 0.95 0.98 1.24 1.52 1.10 0.90 0.75 3 1.44 1.47 0.81 0.84 0.71 1.02 0.47 0.55 0.63 0.86 0.79 0.69 0.77 0.86 0.87 0.95 1.23 0.99 0.69 0.55 4 1.57 1.66 1.83 0.67 0.50 0.55 0.76 0.94 0.71 0.48 0.39 0.63 0.66 0.48 0.57 0.66 1.03 0.70 0.63 0.35 5 1.61 1.73 1.55 1.37 0.64 0.90 0.98 1.13 0.62 0.86 0.68 0.69 0.69 0.79 0.74 0.65 0.99 0.74 0.47 0.54 6 1.22 1.46 1.51 1.42 1.59 0.74 0.87 0.79 0.66 0.60 0.62 0.59 0.79 0.62 0.49 0.79 1.15 0.58 0.53 0.37 7 1.50 1.83 1.75 1.49 1.88 1.34 0.97 1.08 0.93 0.63 0.68 0.69 0.93 0.65 0.75 0.92 1.18 0.89 0.83 0.62 8 1.69 1.62 1.27 1.60 1.58 1.68 1.81 0.70 0.79 0.85 0.70 0.86 0.66 0.86 1.02 0.89 1.30 1.04 0.86 0.63 9 1.32 1.32 1.39 1.86 1.91 1.45 1.75 1.60 0.89 0.88 0.99 0.88 1.03 0.95 0.97 1.20 1.48 1.07 0.90 0.74 10 1.43 1.58 1.63 1.51 1.42 1.53 1.84 1.73 1.56 0.81 0.74 0.57 0.59 0.62 0.72 0.79 1.15 0.98 0.49 0.47 11 1.26 1.41 1.65 1.24 1.59 1.36 1.32 1.66 1.61 1.60 0.61 0.71 0.85 0.50 0.70 0.90 1.26 0.80 0.69 0.49 12 1.68 1.75 1.51 1.34 1.39 1.59 1.57 1.43 1.84 1.72 1.39 0.69 0.63 0.58 0.70 0.56 1.06 0.71 0.71 0.43 13 1.61 1.61 1.44 1.60 1.51 1.56 1.66 1.60 1.72 1.63 1.46 1.38 0.83 0.58 0.47 0.84 0.99 0.91 0.57 0.43 14 1.51 1.62 1.45 1.50 1.67 1.46 1.53 1.43 1.63 1.58 1.51 1.58 1.73 0.75 0.94 0.61 1.10 0.96 0.63 0.55 15 1.55 1.66 1.90 1.20 1.52 1.53 1.64 1.64 1.80 1.48 1.28 1.45 1.53 1.67 0.64 0.78 1.17 0.92 0.67 0.46 16 1.25 1.61 1.65 1.54 1.65 1.15 1.58 1.79 1.49 1.57 1.52 1.65 1.63 1.70 1.55 0.90 1.02 0.81 0.68 0.51 17 1.67 2.00 1.58 1.73 1.61 1.63 1.74 1.48 1.82 1.75 1.73 1.43 1.67 1.60 1.77 1.70 0.92 0.86 0.74 0.62 18 1.86 2.06 1.71 1.75 1.55 1.85 1.92 1.62 2.06 1.92 1.88 1.63 1.68 1.78 1.74 1.86 1.62 1.37 1.06 1.00 19 1.56 1.78 1.83 1.67 1.80 1.52 1.77 1.81 1.80 1.98 1.57 1.89 1.90 1.68 1.83 1.56 1.95 2.11 0.80 0.68 20 1.39 1.61 1.22 1.57 1.30 1.44 1.77 1.29 1.63 1.50 1.62 1.53 1.39 1.48 1.65 1.57 1.56 1.63 1.70 0.40 mean 0.96 1.16 1.06 1.04 1.09 0.94 1.20 1.10 1.19 1.14 0.97 1.05 1.09 1.08 1.10 1.08 1.22 1.37 1.33 0.98 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.74 +/- 0.19 A (0.48..1.23 A) (heavy): 1.50 +/- 0.17 A (1.22..1.86 A) Structure 2 (bb ): 0.94 +/- 0.25 A (0.36..1.52 A) (heavy): 1.64 +/- 0.19 A (1.32..2.06 A) Structure 3 (bb ): 0.80 +/- 0.18 A (0.47..1.23 A) (heavy): 1.57 +/- 0.19 A (1.22..1.90 A) Structure 4 (bb ): 0.67 +/- 0.17 A (0.39..1.03 A) (heavy): 1.55 +/- 0.18 A (1.20..1.86 A) Structure 5 (bb ): 0.79 +/- 0.18 A (0.47..1.14 A) (heavy): 1.59 +/- 0.16 A (1.30..1.91 A) Structure 6 (bb ): 0.68 +/- 0.16 A (0.49..1.15 A) (heavy): 1.49 +/- 0.16 A (1.15..1.85 A) Structure 7 (bb ): 0.85 +/- 0.17 A (0.55..1.18 A) (heavy): 1.67 +/- 0.17 A (1.32..1.92 A) Structure 8 (bb ): 0.86 +/- 0.18 A (0.47..1.30 A) (heavy): 1.60 +/- 0.16 A (1.27..1.81 A) Structure 9 (bb ): 0.93 +/- 0.24 A (0.36..1.48 A) (heavy): 1.66 +/- 0.21 A (1.32..2.06 A) Structure 10 (bb ): 0.75 +/- 0.16 A (0.49..1.15 A) (heavy): 1.63 +/- 0.16 A (1.42..1.98 A) Structure 11 (bb ): 0.76 +/- 0.18 A (0.48..1.26 A) (heavy): 1.51 +/- 0.17 A (1.24..1.88 A) Structure 12 (bb ): 0.72 +/- 0.16 A (0.39..1.06 A) (heavy): 1.56 +/- 0.16 A (1.34..1.89 A) Structure 13 (bb ): 0.72 +/- 0.15 A (0.47..0.99 A) (heavy): 1.59 +/- 0.13 A (1.38..1.90 A) Structure 14 (bb ): 0.80 +/- 0.16 A (0.59..1.10 A) (heavy): 1.59 +/- 0.10 A (1.43..1.78 A) Structure 15 (bb ): 0.73 +/- 0.18 A (0.48..1.17 A) (heavy): 1.60 +/- 0.18 A (1.20..1.90 A) Structure 16 (bb ): 0.77 +/- 0.17 A (0.47..1.02 A) (heavy): 1.58 +/- 0.16 A (1.15..1.86 A) Structure 17 (bb ): 0.85 +/- 0.18 A (0.56..1.24 A) (heavy): 1.69 +/- 0.14 A (1.43..2.00 A) Structure 18 (bb ): 1.17 +/- 0.17 A (0.92..1.52 A) (heavy): 1.80 +/- 0.17 A (1.55..2.11 A) Structure 19 (bb ): 0.90 +/- 0.18 A (0.58..1.37 A) (heavy): 1.77 +/- 0.16 A (1.52..2.11 A) Structure 20 (bb ): 0.70 +/- 0.16 A (0.47..1.06 A) (heavy): 1.52 +/- 0.15 A (1.22..1.77 A) Mean structure (bb ): 0.55 +/- 0.15 A (0.35..1.00 A) (heavy): 1.11 +/- 0.11 A (0.94..1.37 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.09 2.85 0.00 0.00 2 THR : 1.07 1.39 0.18 0.79 3 GLU- : 0.50 1.07 0.19 0.73 4 VAL : 0.39 0.47 0.06 0.10 5 TYR : 0.43 2.55 0.08 2.37 6 ASP- : 0.36 0.72 0.06 0.58 7 LEU : 0.36 0.94 0.04 0.93 8 GLU- : 0.32 1.22 0.05 1.26 9 ILE : 0.34 0.60 0.05 0.36 10 THR : 0.39 0.78 0.18 0.69 11 THR : 0.33 0.39 0.08 0.16 12 ASN : 0.60 1.11 0.04 1.22 13 ALA : 0.64 0.69 0.04 0.06 14 THR : 0.51 0.51 0.03 0.13 15 ASP- : 0.59 1.10 0.03 0.67 16 PHE : 0.43 2.32 0.09 2.18 17 PRO : 0.37 0.46 0.06 0.09 18 MET : 0.29 0.73 0.04 0.52 19 GLU- : 0.33 1.06 0.06 0.96 20 LYS+ : 0.33 1.27 0.03 1.11 21 LYS+ : 0.37 0.72 0.04 0.61 22 TYR : 0.37 0.92 0.04 0.78 23 PRO : 0.38 0.41 0.03 0.05 24 ALA : 0.29 0.31 0.03 0.07 25 GLY : 0.27 0.30 0.03 0.05 26 MET : 0.38 1.03 0.06 0.79 27 SER : 0.35 0.37 0.04 0.06 28 LEU : 0.37 0.64 0.02 0.42 29 ASN : 0.39 1.06 0.02 0.98 30 ASP- : 0.35 0.72 0.02 0.57 31 LEU : 0.38 0.74 0.02 0.54 32 LYS+ : 0.35 0.92 0.02 0.87 33 LYS+ : 0.30 1.36 0.01 1.34 34 LYS+ : 0.34 0.84 0.01 0.70 35 LEU : 0.32 0.58 0.01 0.40 36 GLU- : 0.26 0.60 0.01 0.53 37 LEU : 0.36 0.43 0.01 0.03 38 VAL : 0.41 0.45 0.01 0.03 39 VAL : 0.38 0.39 0.01 0.09 40 GLY : 0.40 0.41 0.02 0.03 41 THR : 0.32 0.48 0.04 0.28 42 THR : 0.31 0.34 0.04 0.09 43 VAL : 0.37 0.44 0.03 0.10 44 ASP- : 0.32 0.69 0.02 0.57 45 SER : 0.27 0.28 0.02 0.05 46 MET : 0.30 1.03 0.04 0.94 47 ARG+ : 0.27 1.95 0.04 1.96 48 ILE : 0.24 0.47 0.03 0.34 49 GLN : 0.22 0.62 0.05 0.52 50 LEU : 0.22 0.71 0.04 0.57 51 PHE : 0.26 0.83 0.14 0.81 52 ASP- : 0.79 1.38 0.40 1.26 53 GLY : 1.45 1.61 0.65 0.92 54 ASP- : 0.99 1.91 0.54 1.09 55 ASP- : 0.82 1.17 0.23 0.62 56 GLN : 0.56 1.12 0.10 0.85 57 LEU : 0.45 0.57 0.07 0.18 58 LYS+ : 0.43 0.81 0.03 0.61 59 GLY : 0.39 0.39 0.06 0.09 60 GLU- : 0.30 1.38 0.03 1.42 61 LEU : 0.37 0.71 0.08 0.56 62 THR : 0.57 0.87 0.05 0.46 63 ASP- : 0.52 1.48 0.15 1.25 64 GLY : 0.46 0.48 0.11 0.12 65 ALA : 0.47 0.50 0.05 0.10 66 LYS+ : 0.36 0.68 0.05 0.51 67 SER : 0.32 0.33 0.03 0.05 68 LEU : 0.34 0.50 0.02 0.38 69 LYS+ : 0.39 0.84 0.02 0.64 70 ASP- : 0.51 0.83 0.02 0.56 71 LEU : 0.55 0.88 0.03 0.39 72 GLY : 0.45 0.44 0.05 0.08 73 VAL : 0.46 0.84 0.29 0.72 74 ARG+ : 0.51 1.19 0.24 1.16 75 ASP- : 0.49 1.08 0.14 0.96 76 GLY : 0.34 0.35 0.05 0.05 77 TYR : 0.27 1.01 0.04 0.96 78 ARG+ : 0.23 1.82 0.04 1.83 79 ILE : 0.21 0.51 0.04 0.44 80 HIS : 0.20 0.27 0.03 0.16 81 ALA : 0.23 0.24 0.03 0.05 82 VAL : 0.25 0.30 0.06 0.14 83 ASP- : 0.28 0.91 0.04 0.82 84 VAL : 0.38 0.57 0.03 0.30 85 THR : 0.41 0.45 0.02 0.08 86 GLY : 0.56 0.61 0.03 0.08 87 GLY : 0.70 0.74 0.05 0.13 88 ASN : 0.71 0.86 0.06 0.73 89 GLU- : 0.86 1.35 0.08 1.12 90 ASP- : 0.91 1.37 0.10 0.94 91 PHE : 0.96 1.94 0.09 1.43 92 LYS+ : 1.13 2.04 0.09 1.72 93 ASP- : 1.24 1.97 0.12 1.23 94 GLU- : 1.41 2.39 0.22 1.29 95 SER : 1.23 1.64 0.36 0.97 96 MET : 1.97 3.27 0.71 2.56 97 VAL : 2.67 3.55 0.69 1.75 98 GLU- : 3.23 4.36 0.63 2.45 99 LYS+ : 4.40 5.67 0.70 2.80 100 TYR : 6.02 7.45 0.75 3.57 101 GLU- : 7.15 7.97 0.68 2.64 102 MET : 8.42 9.20 0.68 2.29 103 SER : 9.55 9.81 0.63 1.46 104 ASP- : 10.71 11.02 0.45 2.00 105 ASP- : 11.93 11.89 0.57 2.20 106 THR : 13.43 13.70 0.52 1.54 107 TYR : 15.03 16.20 0.40 2.70 108 GLY : 16.62 16.83 0.45 0.78 109 LYS+ : 17.97 18.53 0.76 2.69 110 ARG+ : 19.45 20.61 0.76 3.64 111 THR : 21.07 21.21 0.54 1.81 112 ASP- : 22.95 23.28 0.90 2.82 113 SER : 24.16 24.33 0.86 1.79 114 VAL : 25.99 26.27 0.65 1.96 115 ARG+ : 27.66 28.44 0.56 3.76 116 ALA : 29.42 29.55 0.59 1.24 117 TRP : 31.23 32.41 0.75 4.37 118 LYS+ : 32.77 33.34 0.81 2.99 119 LYS+ : 34.48 35.42 0.99 3.38 120 LYS+ : 35.77 37.14 0.00 0.00