Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.15 39 24.2 0.82 2 7.1 0.29 2 71.8 5.78 2 9.16 43 24.7 0.80 1 6.5 0.21 5 91.3 7.89 3 9.20 43 25.5 0.82 1 6.3 0.25 2 82.8 5.68 4 9.25 38 24.2 0.79 5 6.9 0.31 3 87.1 8.76 5 9.49 40 24.8 0.82 2 6.1 0.27 3 86.3 7.91 6 9.50 40 25.3 0.85 1 6.1 0.22 1 79.8 6.18 7 9.59 43 23.9 0.92 1 6.2 0.23 1 71.7 8.84 8 9.95 49 27.1 0.81 1 6.2 0.25 3 83.3 9.10 9 10.00 41 25.8 0.80 2 6.9 0.32 4 105.1 9.07 10 10.00 45 26.6 0.83 3 6.6 0.26 3 95.1 10.03 11 10.31 48 26.6 0.82 2 6.4 0.32 3 82.2 9.70 12 10.36 44 26.3 0.83 1 7.6 0.25 2 87.6 5.69 13 10.39 41 26.4 0.91 1 6.4 0.23 2 71.1 8.42 14 10.48 46 27.3 0.83 0 6.2 0.18 2 72.9 8.72 15 10.51 42 26.4 0.93 3 7.2 0.32 3 78.3 9.49 16 10.56 48 26.9 0.87 2 7.1 0.32 5 97.9 9.54 17 10.92 48 28.4 0.83 3 8.0 0.26 2 98.3 13.63 18 11.29 43 27.1 0.84 2 8.3 0.26 4 101.8 12.97 19 11.31 52 29.3 0.82 1 7.6 0.25 5 98.3 11.61 20 11.34 50 27.3 0.95 1 6.4 0.22 4 93.1 11.89 Ave 10.14 44 26.2 0.84 2 6.8 0.26 3 86.8 9.05 +/- 0.71 4 1.4 0.05 1 0.6 0.04 1 10.4 2.21 Min 9.15 38 23.9 0.79 0 6.1 0.18 1 71.1 5.68 Max 11.34 52 29.3 0.95 5 8.3 0.32 5 105.1 13.63 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 HIS+ 14 2.56 2 0.05 0.55 * + Upper HA VAL 13 - HN ASN 15 2.71 20 0.55 0.75 +++++++++++++*++++++ Upper HA PRO 59 - HN LYS+ 60 2.40 6 0.16 0.40 + + ++ + * Upper HA SER 49 - HB2 SER 49 2.40 1 0.03 0.52 * Upper HA LYS+ 108 - HN GLU- 109 2.40 2 0.18 0.21 * + Upper HA LYS+ 108 - HN LYS+ 110 2.40 20 0.52 0.55 +++++*++++++++++++++ Upper HA LYS+ 108 - HB2 LYS+ 108 2.43 1 0.04 0.47 * Upper HA LEU 90 - HN GLY 92 2.46 20 0.50 0.79 ++++++++++++++*+++++ Upper HN ASP- 82 - HB2 ASP- 82 2.93 1 0.02 0.30 * Upper HA ASP- 82 - HB3 ASP- 82 2.74 16 0.24 0.32 +++ ++++++++ *++++ Upper HB ILE 48 - HN SER 49 2.83 1 0.03 0.23 * Upper HN VAL 94 - HB VAL 94 2.49 5 0.10 0.25 + + * + + Upper HA LYS+ 108 - HB3 LYS+ 108 2.43 2 0.07 0.59 * + Upper HA VAL 87 - HB VAL 87 2.49 2 0.06 0.53 + * Upper HA GLU- 10 - HB2 GLU- 10 2.59 1 0.02 0.42 * Upper HN TRP 51 - HB2 TRP 51 2.68 3 0.15 0.69 + * + Upper HN GLU- 45 - HB2 GLU- 45 3.05 1 0.02 0.43 * Upper HN THR 38 - HB THR 38 2.80 3 0.12 0.30 *+ + Upper HA THR 24 - HB THR 24 2.40 5 0.14 0.25 * + + + + Upper HA THR 79 - HB THR 79 2.65 6 0.14 0.27 + + + * ++ Upper HB THR 61 - HN VAL 62 2.46 1 0.03 0.22 * Upper HA VAL 40 - HN LYS+ 44 3.24 8 0.18 0.35 + + + + + + * + Upper HA VAL 80 - HN TYR 83 3.45 2 0.06 0.35 + * Upper HN GLU- 18 - HB2 GLU- 18 3.21 1 0.02 0.39 * Upper HN GLU- 18 - HB3 GLU- 18 3.21 20 0.27 0.70 +++++++++++++++++++* Upper HB3 HIS+ 98 - HN VAL 99 3.64 1 0.10 0.28 * Upper HN HIS+ 98 - HB3 HIS+ 98 3.18 16 0.22 0.27 +++++ +++ + *+ +++++ Upper HB2 HIS+ 98 - HN VAL 99 3.64 2 0.14 0.52 + * Upper HN GLU- 45 - HB3 GLU- 45 3.05 19 0.38 0.46 +++++*+++++++++++ ++ Upper HB THR 38 - HN THR 39 3.14 14 0.24 0.56 ++++ ++ * ++ +++++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.18 1 0.02 0.20 * Upper HA ILE 100 - HB ILE 101 3.27 20 0.82 0.87 +++++++++++++++*++++ Upper HA GLU- 45 - HB ILE 48 3.14 1 0.07 0.20 * Upper HN TYR 83 - HB3 TYR 83 3.18 2 0.07 0.38 + * Upper HN PHE 21 - HB3 PHE 21 3.27 7 0.14 0.26 ++ + + + * + Upper HB2 ASP- 36 - HN ALA 37 3.52 2 0.08 0.24 * + Upper HB3 ASP- 36 - HN ALA 37 3.52 5 0.11 0.31 + * + ++ Upper HN LEU 43 - HB2 LEU 43 3.08 9 0.13 0.29 ++++ + * + + + Upper HN PHE 34 - HB3 PHE 34 3.24 2 0.17 0.20 * + Upper HN ASP- 28 - HB2 ASP- 28 3.18 3 0.15 0.27 *+ + Upper HB3 LEU 17 - HN GLU- 18 3.42 10 0.35 0.73 + *+ ++++ +++ Upper HB2 LEU 17 - HN GLU- 18 3.42 17 0.46 0.74 *++ ++ ++++++++++++ Upper HN ASN 57 - HA ASN 57 2.40 3 0.05 0.34 * + + Upper HA SER 49 - HB3 SER 49 2.40 19 0.32 0.48 ++++++++++++*+++ +++ Upper HN LEU 23 - HB3 LEU 23 3.14 20 0.41 0.49 ++++++++++*+++++++++ Upper HN LYS+ 66 - HB3 LYS+ 66 3.18 2 0.04 0.27 * + Upper HA ALA 103 - HD2 PRO 104 2.40 2 0.10 0.23 * + Upper HB2 LEU 17 - HG LEU 17 2.65 20 0.34 0.38 +++++++++++++++++++* Upper HN GLU- 64 - HG3 GLU- 64 3.39 1 0.01 0.22 * Upper HA GLU- 64 - HG3 GLU- 64 3.27 1 0.07 0.27 * Upper HA GLU- 18 - HG3 GLU- 18 3.18 1 0.10 0.33 * Upper HA GLU- 18 - HG2 GLU- 18 3.18 1 0.01 0.22 * Upper HA GLU- 45 - HG2 GLU- 45 3.33 1 0.03 0.55 * Upper HB2 GLU- 18 - HA VAL 94 2.96 1 0.06 0.22 * Upper HN LEU 23 - HG LEU 23 3.18 2 0.04 0.31 + * Upper HN LEU 43 - HG LEU 43 3.11 2 0.09 0.30 * + Upper HA ILE 100 - HG13 ILE 100 3.30 6 0.07 0.31 + + ++*+ Upper HA GLU- 45 - HG3 GLU- 45 3.33 2 0.10 0.23 + * Upper HB3 LYS+ 20 - HD2 PRO 31 5.08 11 0.21 0.44 +++++ * + + ++ + Upper HN ILE 101 - HG12 ILE 101 3.98 11 0.36 0.70 + + +++ *+++ + + Upper HB ILE 101 - HG12 ILE 101 2.71 2 0.06 0.31 *+ Upper HB ILE 101 - HG13 ILE 101 2.71 9 0.11 0.28 + + + ++++ + * Upper HA LEU 67 - HG LEU 67 3.42 2 0.10 0.22 + * Upper HN GLU- 18 - HG2 GLU- 18 3.45 11 0.20 0.34 ++ +++ + +++*+ Upper QG2 ILE 48 - HB THR 61 3.64 2 0.06 0.34 * + Upper QD1 ILE 48 - HN THR 61 4.02 14 0.24 0.36 +++ ++*++++ + + ++ Upper HA GLU- 45 - QD1 ILE 48 3.43 2 0.08 0.23 * + Upper HA ILE 48 - QD1 ILE 48 3.43 4 0.07 0.26 + * + + Upper QD1 ILE 48 - HA VAL 62 3.71 2 0.05 0.29 + * Upper HA LEU 43 - QD2 LEU 43 3.83 11 0.14 0.27 ++++ + + ++ + * + Upper HA ILE 100 - QG2 ILE 101 4.42 20 0.35 0.46 +++*++++++++++++++++ Upper HN GLN 102 - HN ALA 103 4.17 6 0.17 0.34 +++ + * + Upper HB VAL 94 - HN THR 95 4.11 1 0.02 0.28 * Upper HN ALA 33 - HN PHE 34 4.23 10 0.19 0.24 + ++ *+++ + + + Upper HA GLU- 18 - HN ILE 19 3.39 1 0.01 0.25 * Upper HA GLN 16 - HN LEU 17 3.24 19 0.30 0.36 ++++++++++++++*++++ Upper HN LEU 17 - HB3 LEU 17 2.99 10 0.25 0.57 + + + +++ +++* Upper HN ALA 93 - HN VAL 94 3.76 20 0.57 0.65 +++++++++++++++++++* Upper HA SER 77 - HN LYS+ 78 3.36 6 0.08 0.28 ++ + + *+ Upper HA GLU- 54 - HN LYS+ 55 2.80 20 0.37 0.49 +++++++++++++++++*++ Upper HB THR 46 - HN VAL 47 3.70 1 0.02 0.21 * Upper HA GLU- 109 - HN LYS+ 110 2.71 20 0.44 0.46 *+++++++++++++++++++ Upper HN LEU 43 - HB3 LEU 43 3.08 9 0.18 0.45 + *+ + + + + + + Upper HN THR 46 - HB THR 46 3.18 2 0.03 0.31 * + Upper HN GLU- 50 - HN TRP 51 3.33 5 0.07 0.31 * + + ++ Upper HB2 LYS+ 44 - HN GLU- 45 3.80 1 0.02 0.46 * Upper HA VAL 87 - HN SER 88 3.30 5 0.06 0.23 ++ * + + Upper HB THR 24 - HN ASP- 25 3.95 5 0.14 0.26 + ++* + Upper HA SER 27 - HN ASP- 28 2.40 9 0.16 0.45 + + + ++ ++ *+ Upper HN ASP- 28 - HB3 ASP- 28 3.18 13 0.22 0.29 + +++ +++++*+ ++ Upper HN ASP- 36 - HN ALA 37 3.83 11 0.36 0.73 + ++ + ++*++++ Upper HN ALA 37 - HA THR 38 4.54 4 0.07 0.30 +++ * Upper HN GLU- 54 - HA GLU- 54 2.52 20 0.33 0.39 ++++++++++++*+++++++ Upper HA ARG+ 53 - HN GLU- 54 2.71 20 0.79 0.93 ++++++++++++++*+++++ Upper HN THR 38 - HN THR 39 4.04 20 0.55 0.62 ++++++++++*+++++++++ Upper HN TYR 83 - HB2 TYR 83 3.18 1 0.02 0.25 * Upper HN SER 77 - HB3 LYS+ 78 4.29 4 0.12 0.31 + * + + Upper HN LYS+ 60 - HN THR 61 3.08 4 0.12 0.42 + + + * Upper HB3 LYS+ 78 - HN THR 79 3.52 2 0.06 0.48 + * Upper HB2 LYS+ 78 - HN THR 79 3.52 6 0.09 0.43 + ++ +*+ Upper HA ASN 57 - HN GLY 58 2.56 1 0.01 0.21 * Upper HN ASN 57 - HN GLY 58 3.49 3 0.08 0.27 * + + Upper HA PRO 52 - HN ARG+ 53 2.99 9 0.21 0.52 + *+ + + ++++ Upper HN ARG+ 53 - HA ARG+ 53 2.59 7 0.17 0.23 + + + +*+ + Upper HN LEU 74 - HB3 LEU 74 3.52 3 0.12 0.22 + + * Upper HA GLU- 56 - HN ASN 57 2.40 8 0.20 0.50 + * ++ + +++ Upper HA GLU- 12 - HN ASN 15 3.64 11 0.23 0.39 ++ + + +*+++++ Upper HB ILE 19 - HN LYS+ 20 4.07 1 0.06 0.35 * Upper HN THR 79 - HB THR 79 3.49 1 0.06 0.24 * Upper HN LEU 17 - HB2 LEU 17 2.99 5 0.10 0.29 + + * ++ Upper HN ILE 101 - HG13 ILE 101 3.98 15 0.24 0.36 *+++++ ++++ +++++ Upper HG LEU 17 - HN GLU- 18 3.73 1 0.06 0.40 * Upper HN LYS+ 78 - HG2 LYS+ 78 4.73 1 0.02 0.25 * Upper HB2 GLU- 18 - HN VAL 94 5.50 1 0.01 0.25 * Upper HN GLU- 45 - HG3 GLU- 45 3.18 1 0.14 0.60 * Upper HE1 TRP 51 - HN GLY 58 5.25 2 0.10 0.42 + * Upper HN ILE 19 - QB ALA 33 4.48 2 0.05 0.21 + * Upper QD1 ILE 48 - HN SER 49 4.76 2 0.06 0.27 + * Upper HB3 TRP 51 - HE3 TRP 51 3.80 8 0.13 0.36 + ++ + * ++ + Upper HN GLU- 18 - QB GLU- 18 2.90 1 0.02 0.43 * Upper QG GLU- 18 - HA LYS+ 32 3.81 2 0.09 0.29 + * Upper QB LYS+ 20 - HN VAL 94 4.99 19 0.33 0.95 ++++++++++++++++++ * Upper HN THR 46 - QB GLU- 50 4.64 14 0.31 0.60 * ++++ + + ++++ +++ Upper HA THR 46 - QB SER 49 3.28 1 0.15 0.21 * Upper HA VAL 47 - QB TRP 51 3.28 7 0.17 0.46 + + *+ +++ Upper HE1 TRP 51 - QG PRO 59 6.38 1 0.06 0.27 * Upper HN ARG+ 53 - QG ARG+ 53 3.68 2 0.05 0.31 + * Upper QG ARG+ 53 - HN LYS+ 55 4.58 4 0.13 0.37 + + +* Upper QG PRO 59 - QG LYS+ 60 4.15 3 0.05 0.41 + + * Upper QG PRO 59 - QD LYS+ 60 4.27 1 0.03 0.23 * Upper QD PRO 59 - QG LYS+ 60 4.37 2 0.03 0.44 + * Upper HA LYS+ 60 - QD LYS+ 60 3.50 2 0.05 0.60 + * Upper HA LYS+ 78 - QB ASP- 82 4.06 7 0.17 0.39 + ++*+ + + Upper QG LYS+ 78 - HB THR 79 4.06 5 0.13 0.28 * + +++ Upper QG LYS+ 78 - QG2 THR 79 4.31 1 0.05 0.23 * Upper HA ILE 101 - QB GLN 102 3.99 7 0.17 0.46 + ++* ++ + Upper QB PRO 112 - HA VAL 122 3.31 1 0.02 0.24 * Angle PSI LEU 17 116.00 146.00 17 7.01 9.54 +++++ +++++++++* ++ Angle PHI ILE 19 239.00 273.00 4 4.16 11.89 ++ +* Angle PSI PRO 31 128.00 150.00 1 0.61 5.40 * Angle PSI THR 38 113.00 153.00 5 4.22 6.89 ++ * + + Angle PSI VAL 47 304.00 324.00 3 2.42 5.87 + * + Angle PHI ILE 48 291.00 311.00 4 2.61 9.70 + * ++ Angle PHI TRP 51 251.00 281.00 1 1.96 6.19 * Angle PSI TRP 51 110.00 138.00 5 2.84 10.76 + + + + * Angle PSI ARG+ 53 314.00 334.00 13 6.17 13.63 ++++ + +++ + *+++ Angle PHI GLU- 54 256.00 286.00 1 1.31 6.34 * Angle PSI ASN 76 320.00 344.00 1 1.61 6.31 * Angle PSI LEU 90 119.00 151.00 1 3.12 5.92 * Angle PSI ALA 93 109.00 151.00 1 3.02 5.05 * Angle PHI VAL 94 245.00 279.00 1 2.54 5.31 * Angle PHI THR 95 219.00 273.00 1 2.45 5.14 * 137 violated distance constraints. 15 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 2.05 +/- 0.29 A (1.75..3.02 A) Average heavy atom RMSD to mean : 2.61 +/- 0.32 A (2.19..3.67 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 3.11 2.21 2.70 3.34 2.67 3.15 2.59 2.71 2.81 2.78 2.68 2.45 2.66 2.47 2.77 2.53 3.30 3.18 3.44 1.84 2 3.90 3.12 3.16 2.56 3.14 3.11 3.08 2.69 2.06 2.26 3.27 3.59 3.48 2.77 3.05 3.35 2.15 3.02 3.75 2.10 3 2.81 3.80 2.57 3.41 2.25 2.69 2.04 2.25 2.78 3.01 2.25 2.50 2.02 2.93 3.01 2.90 3.40 3.03 3.63 1.75 4 3.60 3.67 3.45 2.90 2.83 2.22 3.03 2.11 3.40 2.80 2.87 2.08 2.30 2.66 2.55 2.33 2.86 2.93 3.92 1.76 5 4.21 3.42 4.31 3.77 2.91 3.12 3.37 3.31 2.39 2.61 3.31 3.52 2.89 3.11 3.25 3.29 2.25 3.05 3.89 2.22 6 3.12 4.02 3.07 3.56 3.90 2.87 2.35 2.69 2.52 3.26 2.59 2.96 1.98 3.45 3.67 3.30 3.14 3.61 4.23 2.10 7 3.99 3.81 3.56 3.18 3.90 3.85 2.79 2.04 3.32 2.70 2.36 2.48 2.20 2.63 2.72 3.13 3.24 3.06 3.70 1.86 8 3.21 4.03 2.65 3.92 4.46 3.49 3.62 2.57 2.46 3.09 2.24 3.07 2.43 3.28 3.36 3.35 3.23 3.04 3.99 2.01 9 3.52 3.27 3.21 2.89 4.19 3.76 2.89 3.37 3.06 2.84 2.90 2.52 2.61 2.77 2.77 2.65 3.16 3.10 3.73 1.78 10 3.37 3.07 3.16 4.11 3.39 3.28 4.21 3.23 3.83 2.38 2.85 3.79 3.14 3.13 3.49 3.69 2.32 3.18 3.52 2.08 11 3.69 2.96 3.67 3.40 3.29 4.16 3.41 3.89 3.32 3.15 2.96 3.19 3.06 1.92 2.35 3.22 2.06 2.55 3.00 1.74 12 3.35 4.12 2.80 3.72 4.15 3.39 3.22 3.02 3.91 3.52 3.78 3.03 2.29 3.22 3.34 3.57 3.56 3.38 3.75 2.08 13 3.39 4.21 3.49 3.03 4.21 4.01 3.15 3.86 3.29 4.56 3.82 3.99 2.32 2.58 2.43 2.70 3.47 3.42 4.18 2.09 14 3.31 4.11 2.94 3.23 3.54 2.85 2.96 3.38 3.54 3.86 3.72 3.04 3.17 3.08 3.15 2.90 3.39 3.13 3.99 1.85 15 3.52 3.45 3.78 3.56 4.01 4.51 3.41 4.10 3.41 4.07 2.97 4.27 3.28 3.94 2.00 3.05 2.64 2.96 3.16 1.88 16 3.82 3.68 3.87 3.49 4.00 4.54 3.39 4.25 3.24 4.26 2.99 4.25 3.21 3.85 2.94 2.96 3.06 3.11 3.51 2.08 17 3.21 4.04 3.77 3.27 4.11 3.99 4.05 4.17 3.38 4.32 3.90 4.34 3.49 3.67 4.04 3.81 3.48 2.75 4.03 2.27 18 4.32 2.86 4.27 3.54 3.34 4.15 4.24 4.40 3.95 3.41 2.99 4.51 4.34 4.21 3.61 3.75 4.32 2.77 3.90 2.16 19 4.05 3.81 3.76 3.79 3.88 4.51 3.74 3.78 3.80 4.08 3.23 4.06 4.15 3.82 3.90 3.85 3.70 3.79 3.65 2.23 20 4.32 4.66 4.43 4.97 4.59 4.99 4.61 4.78 4.74 4.13 3.84 4.57 5.20 4.76 4.38 4.30 5.07 4.79 4.50 3.02 mean 2.39 2.56 2.26 2.35 2.82 2.74 2.43 2.62 2.30 2.57 2.19 2.65 2.65 2.34 2.57 2.60 2.82 2.85 2.78 3.67 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.82 +/- 0.34 A (2.21..3.44 A) (heavy): 3.62 +/- 0.43 A (2.81..4.32 A) Structure 2 (bb ): 2.98 +/- 0.47 A (2.06..3.75 A) (heavy): 3.73 +/- 0.47 A (2.86..4.66 A) Structure 3 (bb ): 2.74 +/- 0.48 A (2.02..3.63 A) (heavy): 3.52 +/- 0.52 A (2.65..4.43 A) Structure 4 (bb ): 2.75 +/- 0.46 A (2.08..3.92 A) (heavy): 3.59 +/- 0.45 A (2.89..4.97 A) Structure 5 (bb ): 3.08 +/- 0.41 A (2.25..3.89 A) (heavy): 3.93 +/- 0.38 A (3.29..4.59 A) Structure 6 (bb ): 2.97 +/- 0.55 A (1.98..4.23 A) (heavy): 3.85 +/- 0.57 A (2.85..4.99 A) Structure 7 (bb ): 2.82 +/- 0.43 A (2.04..3.70 A) (heavy): 3.64 +/- 0.47 A (2.89..4.61 A) Structure 8 (bb ): 2.91 +/- 0.49 A (2.04..3.99 A) (heavy): 3.77 +/- 0.54 A (2.65..4.78 A) Structure 9 (bb ): 2.76 +/- 0.41 A (2.04..3.73 A) (heavy): 3.55 +/- 0.45 A (2.89..4.74 A) Structure 10 (bb ): 2.96 +/- 0.51 A (2.06..3.79 A) (heavy): 3.74 +/- 0.47 A (3.07..4.56 A) Structure 11 (bb ): 2.74 +/- 0.40 A (1.92..3.26 A) (heavy): 3.48 +/- 0.38 A (2.96..4.16 A) Structure 12 (bb ): 2.97 +/- 0.47 A (2.24..3.75 A) (heavy): 3.79 +/- 0.53 A (2.80..4.57 A) Structure 13 (bb ): 2.96 +/- 0.58 A (2.08..4.18 A) (heavy): 3.78 +/- 0.58 A (3.03..5.20 A) Structure 14 (bb ): 2.79 +/- 0.54 A (1.98..3.99 A) (heavy): 3.57 +/- 0.50 A (2.85..4.76 A) Structure 15 (bb ): 2.83 +/- 0.41 A (1.92..3.45 A) (heavy): 3.75 +/- 0.45 A (2.94..4.51 A) Structure 16 (bb ): 2.98 +/- 0.44 A (2.00..3.67 A) (heavy): 3.76 +/- 0.46 A (2.94..4.54 A) Structure 17 (bb ): 3.12 +/- 0.43 A (2.33..4.03 A) (heavy): 3.93 +/- 0.44 A (3.21..5.07 A) Structure 18 (bb ): 3.02 +/- 0.53 A (2.06..3.90 A) (heavy): 3.94 +/- 0.53 A (2.86..4.79 A) Structure 19 (bb ): 3.10 +/- 0.28 A (2.55..3.65 A) (heavy): 3.91 +/- 0.29 A (3.23..4.51 A) Structure 20 (bb ): 3.74 +/- 0.32 A (3.00..4.23 A) (heavy): 4.61 +/- 0.34 A (3.84..5.20 A) Mean structure (bb ): 2.04 +/- 0.29 A (1.74..3.02 A) (heavy): 2.61 +/- 0.32 A (2.19..3.67 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 8.15 8.38 0.00 0.00 11 ALA : 6.26 6.32 0.84 1.27 12 GLU- : 4.19 5.19 0.79 1.97 13 VAL : 3.36 3.85 0.99 1.67 14 HIS+ : 2.65 4.26 1.26 3.29 15 ASN : 1.85 2.56 0.42 1.31 16 GLN : 1.35 1.88 0.16 1.28 17 LEU : 1.09 1.70 0.13 1.07 18 GLU- : 0.72 1.11 0.12 0.87 19 ILE : 0.66 0.76 0.07 0.30 20 LYS+ : 0.62 0.97 0.05 0.72 21 PHE : 0.60 1.08 0.05 0.82 22 ARG+ : 0.65 1.36 0.09 1.16 23 LEU : 0.79 1.15 0.16 0.66 24 THR : 1.04 1.59 0.28 0.84 25 ASP- : 1.86 2.79 0.32 1.42 26 GLY : 2.29 2.36 0.73 0.95 27 SER : 1.23 1.19 0.36 0.77 28 ASP- : 0.89 1.17 0.09 0.50 29 ILE : 0.81 0.85 0.09 0.22 30 GLY : 0.99 1.00 0.10 0.20 31 PRO : 0.94 0.98 0.11 0.16 32 LYS+ : 0.90 1.38 0.06 0.87 33 ALA : 0.93 0.97 0.07 0.08 34 PHE : 1.06 1.47 0.12 0.75 35 PRO : 1.37 1.56 0.14 0.25 36 ASP- : 1.65 2.24 0.41 1.31 37 ALA : 1.66 1.84 0.37 0.66 38 THR : 1.36 1.64 0.22 0.45 39 THR : 1.12 1.47 0.20 0.67 40 VAL : 1.03 1.13 0.06 0.15 41 SER : 1.04 1.21 0.04 0.36 42 ALA : 0.94 1.00 0.05 0.08 43 LEU : 0.89 1.40 0.03 1.13 44 LYS+ : 0.87 1.67 0.04 1.14 45 GLU- : 0.89 1.23 0.06 0.66 46 THR : 1.11 1.38 0.07 0.53 47 VAL : 1.04 1.17 0.07 0.18 48 ILE : 0.83 1.00 0.07 0.50 49 SER : 1.04 1.20 0.10 0.27 50 GLU- : 1.12 1.76 0.16 1.25 51 TRP : 1.07 1.24 0.19 1.08 52 PRO : 1.33 1.48 0.22 0.59 53 ARG+ : 1.93 4.09 0.45 2.23 54 GLU- : 2.60 3.95 0.66 1.99 55 LYS+ : 2.93 3.90 0.71 2.10 56 GLU- : 4.34 6.00 0.82 2.44 57 ASN : 4.20 5.29 0.82 2.03 58 GLY : 2.84 2.79 0.63 0.86 59 PRO : 1.77 1.91 0.38 0.69 60 LYS+ : 1.62 2.45 0.52 1.34 61 THR : 1.13 1.23 0.14 0.23 62 VAL : 1.01 1.21 0.10 0.23 63 LYS+ : 1.15 1.81 0.11 1.06 64 GLU- : 0.95 1.25 0.12 0.72 65 VAL : 0.80 0.96 0.09 0.39 66 LYS+ : 0.61 1.18 0.07 0.97 67 LEU : 0.53 0.98 0.09 0.86 68 ILE : 0.61 0.65 0.06 0.16 69 SER : 0.87 0.98 0.07 0.21 70 ALA : 1.05 1.11 0.04 0.05 71 GLY : 1.01 1.03 0.03 0.05 72 LYS+ : 0.94 1.45 0.04 1.01 73 VAL : 0.78 0.95 0.09 0.48 74 LEU : 0.87 1.22 0.29 0.83 75 GLU- : 1.18 2.25 0.29 1.67 76 ASN : 1.44 2.10 0.27 1.05 77 SER : 1.39 1.71 0.35 0.87 78 LYS+ : 1.49 2.42 0.31 1.47 79 THR : 1.45 1.63 0.15 0.36 80 VAL : 1.62 1.94 0.15 0.40 81 LYS+ : 1.41 1.92 0.14 0.78 82 ASP- : 1.46 2.13 0.21 1.06 83 TYR : 1.90 3.22 0.34 2.15 84 ARG+ : 1.69 3.80 0.74 4.13 85 SER : 1.95 2.61 0.65 1.42 86 PRO : 2.63 3.28 0.83 1.50 87 VAL : 2.35 2.88 0.58 1.29 88 SER : 1.90 2.60 0.64 1.37 89 ASN : 1.41 2.21 0.42 1.66 90 LEU : 1.47 2.22 0.19 1.11 91 ALA : 1.39 1.46 0.14 0.16 92 GLY : 1.05 1.06 0.08 0.10 93 ALA : 0.87 0.89 0.06 0.09 94 VAL : 0.65 0.93 0.03 0.67 95 THR : 0.62 0.67 0.02 0.08 96 THR : 0.66 0.78 0.04 0.29 97 MET : 0.63 1.05 0.09 0.74 98 HIS+ : 0.57 1.07 0.05 0.78 99 VAL : 0.61 0.74 0.05 0.17 100 ILE : 0.62 0.81 0.09 0.49 101 ILE : 0.73 0.90 0.08 0.46 102 GLN : 0.98 1.50 0.11 1.32 103 ALA : 1.36 1.40 0.13 0.18 104 PRO : 1.71 1.91 0.14 0.22 105 VAL : 1.79 1.98 0.13 0.70 106 THR : 2.50 2.77 0.17 0.55 107 GLU- : 3.32 3.94 0.55 1.63 108 LYS+ : 3.68 5.19 1.02 2.91 109 GLU- : 4.10 5.51 1.18 3.09 110 LYS+ : 3.37 4.77 0.70 2.73 111 LYS+ : 2.51 2.84 0.51 1.53 112 PRO : 2.47 2.45 0.35 0.66 113 LYS+ : 3.63 4.82 0.79 2.65 114 GLY : 4.65 4.73 0.69 1.00 115 ASP- : 5.11 5.68 0.75 2.05 116 PRO : 5.85 6.25 0.90 1.72 117 LYS+ : 6.12 7.10 0.55 1.69 118 MET : 5.64 6.30 0.57 1.78 119 ASN : 4.96 5.60 0.76 2.48 120 LYS+ : 3.73 5.42 0.70 3.25 121 CYS : 2.32 2.70 0.68 1.26 122 VAL : 2.03 2.64 0.53 1.26 123 CYS : 4.00 4.37 0.71 1.20 124 SER : 6.34 6.82 0.65 1.18 125 VAL : 8.67 9.15 0.82 1.72 126 MET : 10.90 11.58 0.00 0.00