Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.39 45 26.4 0.78 2 5.6 0.27 3 77.7 6.05 2 9.65 47 27.3 0.77 1 5.8 0.26 3 84.5 8.67 3 9.65 52 26.9 0.77 0 6.0 0.17 3 86.3 6.87 4 9.71 47 26.2 0.76 1 5.1 0.23 3 85.3 8.95 5 9.84 45 25.8 0.96 2 6.7 0.26 5 91.6 7.00 6 9.99 53 28.4 0.77 2 5.4 0.22 2 83.8 6.38 7 10.06 46 27.1 0.76 3 7.1 0.24 5 97.2 7.96 8 10.13 46 27.9 0.76 0 5.8 0.16 4 89.7 7.87 9 10.39 53 28.1 0.90 1 5.9 0.22 4 92.0 9.07 10 10.41 53 28.1 0.78 1 6.5 0.24 4 87.4 7.27 11 10.48 51 28.4 0.76 0 5.9 0.18 4 88.1 7.69 12 10.49 49 27.9 0.77 3 6.4 0.31 1 83.4 7.04 13 10.67 48 27.1 0.77 2 7.1 0.23 4 97.8 8.55 14 10.73 51 28.7 0.75 2 5.9 0.23 4 96.7 9.09 15 10.76 49 28.3 0.76 2 6.5 0.25 5 84.7 8.42 16 10.85 50 28.4 0.77 2 5.6 0.21 3 95.2 7.35 17 11.00 55 29.5 0.77 2 7.0 0.26 3 90.4 7.05 18 11.18 59 29.5 0.77 1 6.1 0.26 2 91.2 6.28 19 11.38 50 28.0 0.79 3 8.1 0.32 3 82.2 10.10 20 11.65 51 29.7 0.87 1 7.1 0.24 6 95.1 10.75 Ave 10.42 50 27.9 0.79 2 6.3 0.24 4 89.0 7.92 +/- 0.60 4 1.1 0.05 1 0.7 0.04 1 5.5 1.24 Min 9.39 45 25.8 0.75 0 5.1 0.16 1 77.7 6.05 Max 11.65 59 29.7 0.96 3 8.1 0.32 6 97.8 10.75 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 - HB VAL 13 2.49 1 0.04 0.44 * Upper HA PRO 59 - HN LYS+ 60 2.40 5 0.09 0.24 + + * + + Upper HA SER 49 - HB2 SER 49 2.40 5 0.14 0.64 + * + + + Upper HA SER 27 - HN ASP- 28 2.40 4 0.09 0.53 * + + + Upper HN ARG+ 53 - HA ARG+ 53 2.59 20 0.24 0.26 +++++++++++++++++++* Upper HN GLU- 54 - HA GLU- 54 2.52 20 0.31 0.40 +++++++++++++++++++* Upper HA GLU- 54 - HN LYS+ 55 2.80 20 0.70 0.74 +++++++++++++*++++++ Upper HA LYS+ 108 - HN GLU- 109 2.40 6 0.19 0.23 + ++ + + * Upper HA LYS+ 108 - HN LYS+ 110 2.40 20 0.52 0.56 +++++++++++++++++*++ Upper HA LYS+ 108 - HB2 LYS+ 108 2.43 3 0.08 0.47 + * + Upper HN LEU 17 - HB2 LEU 17 2.99 2 0.09 0.61 + * Upper HN LEU 17 - HB3 LEU 17 2.99 13 0.31 0.56 + + ++++ +++ ++* + Upper HN ASP- 28 - HB3 ASP- 28 3.18 8 0.19 0.24 +++ ++ * ++ Upper HA ASP- 82 - HB3 ASP- 82 2.74 20 0.25 0.31 +++*++++++++++++++++ Upper HA LYS+ 108 - HB3 LYS+ 108 2.43 3 0.07 0.45 * + + Upper HN TRP 51 - HB2 TRP 51 2.68 18 0.31 0.59 ++++ +++ ++++++++++* Upper HN THR 38 - HB THR 38 2.80 1 0.09 0.24 * Upper HA THR 24 - HB THR 24 2.40 2 0.14 0.24 *+ Upper HA THR 79 - HB THR 79 2.65 6 0.18 0.27 ++ + *+ + Upper HA VAL 40 - HN LYS+ 44 3.24 9 0.20 0.28 + + * ++ +++ + Upper HN GLU- 18 - HB3 GLU- 18 3.21 20 0.40 0.77 +++++++++++*++++++++ Upper HN GLU- 45 - HB3 GLU- 45 3.05 20 0.41 0.46 +++++++++*++++++++++ Upper HB THR 38 - HN THR 39 3.14 20 0.26 0.56 ++++++++++++*+++++++ Upper HB3 PRO 35 - HN ALA 37 3.73 2 0.06 0.45 + * Upper HA GLU- 45 - HB ILE 48 3.14 7 0.14 0.24 *+ + ++ + + Upper HN TYR 83 - HB2 TYR 83 3.18 3 0.04 0.33 + * + Upper HB2 ASP- 36 - HN ALA 37 3.52 2 0.06 0.35 * + Upper HN LEU 43 - HB3 LEU 43 3.08 16 0.32 0.45 + +++ ++ ++*++++++ + Upper HB3 LEU 17 - HN GLU- 18 3.42 7 0.25 0.73 + + + *+ + + Upper HB2 LEU 17 - HN GLU- 18 3.42 13 0.50 0.75 * + ++++ +++ +++ + Upper HA ALA 42 - HB3 GLU- 45 3.24 1 0.12 0.20 * Upper HA SER 49 - HB3 SER 49 2.40 16 0.37 0.59 ++ ++++ + ++*+++++ + Upper HN GLN 16 - HB3 GLN 16 3.05 20 0.24 0.31 ++*+++++++++++++++++ Upper HA VAL 87 - HB VAL 87 2.49 1 0.03 0.53 * Upper HA GLU- 56 - HB3 GLU- 56 2.40 19 0.59 0.65 +++++++* +++++++++++ Upper HN GLU- 56 - HA GLU- 56 2.40 18 0.25 0.50 *+++ ++++++++++ ++++ Upper HA GLU- 56 - HB2 GLU- 56 2.40 3 0.08 0.23 + +* Upper HB3 PRO 52 - HN LYS+ 55 3.89 18 0.32 0.48 +++++++++++++++ ++* Upper HB3 PRO 52 - HN ARG+ 53 3.61 18 0.35 0.45 ++++++++*+++++++++ Upper HB3 PRO 52 - HN GLU- 54 3.73 19 0.28 0.58 ++++++++++++++++++ * Upper HA ALA 103 - HD2 PRO 104 2.40 1 0.08 0.24 * Upper HB2 LEU 17 - HG LEU 17 2.65 18 0.29 0.37 +++++++++++*+ +++ ++ Upper HB3 LEU 17 - HG LEU 17 2.65 2 0.09 0.34 + * Upper HA GLU- 64 - HG2 GLU- 64 3.27 1 0.03 0.51 * Upper HA GLU- 64 - HG3 GLU- 64 3.27 1 0.08 0.34 * Upper HA GLU- 18 - HG3 GLU- 18 3.18 3 0.09 0.27 * ++ Upper HB ILE 101 - HG13 ILE 101 2.71 1 0.01 0.24 * Upper HN LEU 23 - HG LEU 23 3.18 3 0.05 0.53 * ++ Upper HA ILE 100 - HG13 ILE 100 3.30 5 0.06 0.24 + + + + * Upper HA GLU- 45 - HG3 GLU- 45 3.33 4 0.12 0.24 * + + + Upper HB3 LYS+ 20 - HD2 PRO 31 5.08 10 0.19 0.30 +++ + +* ++++ Upper HE1 TRP 51 - HA1 GLY 58 5.50 2 0.04 0.35 + * Upper HD1 TRP 51 - HB2 PRO 59 4.94 3 0.07 0.44 + * + Upper HD1 TRP 51 - HB3 PRO 59 4.94 1 0.01 0.23 * Upper HN ILE 19 - QB ALA 33 4.48 2 0.10 0.21 + * Upper QG2 ILE 48 - HB THR 61 3.64 8 0.16 0.45 ++ + + +++* Upper QD1 ILE 48 - HN THR 61 4.02 13 0.26 0.58 +++ +* ++ + + ++++ Upper HA GLU- 45 - QD1 ILE 48 3.43 3 0.11 0.21 + + * Upper HA ILE 48 - QD1 ILE 48 3.43 2 0.05 0.34 +* Upper QD1 ILE 29 - HH2 TRP 51 4.88 1 0.06 0.20 * Upper HA LEU 43 - QD2 LEU 43 3.83 4 0.05 0.25 + * + + Upper HA ILE 100 - QG2 ILE 101 4.42 20 0.36 0.56 +++++++++++++++++*++ Upper HN LEU 23 - HB3 LEU 23 3.14 20 0.36 0.46 +++++++++++++++*++++ Upper HN ILE 101 - HB ILE 101 2.74 7 0.13 0.41 + + * +++ + Upper HN GLN 102 - HN ALA 103 4.17 3 0.13 0.27 + + * Upper HB VAL 94 - HN THR 95 4.11 1 0.05 0.22 * Upper HN ALA 33 - HN PHE 34 4.23 16 0.21 0.22 ++++* +++ ++ ++ ++++ Upper HA GLU- 18 - HN ILE 19 3.39 3 0.03 0.26 * ++ Upper HB2 GLU- 18 - HN ILE 19 4.07 5 0.15 0.27 + ++ * + Upper HA ILE 48 - HN TRP 51 4.11 1 0.07 0.32 * Upper HN HIS+ 98 - HB3 HIS+ 98 3.18 16 0.20 0.29 *+++++++++ ++ + + ++ Upper HA LYS+ 55 - HN GLU- 56 3.02 11 0.26 0.56 ++ +++++ + ++ * Upper HN GLU- 56 - HB3 GLU- 56 2.65 4 0.09 0.63 + + * + Upper HN GLU- 56 - HB2 GLU- 56 2.65 5 0.16 0.96 + * + + + Upper HA SER 77 - HN LYS+ 78 3.36 2 0.05 0.28 * + Upper HN PHE 21 - HB3 PHE 21 3.27 3 0.14 0.27 * + + Upper HN VAL 94 - HB VAL 94 2.49 4 0.09 0.44 ++ *+ Upper HA LYS+ 20 - HN LYS+ 32 3.83 1 0.10 0.22 * Upper HB3 HIS+ 98 - HN VAL 99 3.64 4 0.07 0.33 * + + + Upper HB2 HIS+ 98 - HN VAL 99 3.64 4 0.15 0.39 + * + + Upper HA GLU- 109 - HN LYS+ 110 2.71 20 0.43 0.45 +++++++++++*++++++++ Upper HN PHE 34 - HB3 PHE 34 3.24 4 0.17 0.25 * + + + Upper HB2 LYS+ 44 - HN GLU- 45 3.80 2 0.05 0.45 + * Upper HA VAL 87 - HN SER 88 3.30 2 0.03 0.24 + * Upper HN LYS+ 60 - HN THR 61 3.08 11 0.25 0.61 ++*+ + +++++ + Upper HN THR 38 - HN THR 39 4.04 20 0.54 0.55 ++++++++++++*+++++++ Upper HN ASP- 28 - HB2 ASP- 28 3.18 6 0.19 0.31 + + +++ * Upper HB3 ASP- 36 - HN ALA 37 3.52 2 0.06 0.29 + * Upper HA ARG+ 53 - HN GLU- 54 2.71 20 0.77 0.87 +++++++++++++++++++* Upper HB ILE 48 - HN SER 49 2.83 3 0.11 0.30 + + * Upper HN ASN 57 - HA ASN 57 2.40 15 0.36 0.52 +++ ++*+++++++ ++ Upper HB2 GLU- 56 - HN ASN 57 3.80 1 0.06 0.41 * Upper HB3 GLU- 56 - HN ASN 57 3.80 2 0.06 0.21 *+ Upper HN SER 77 - HB3 LYS+ 78 4.29 1 0.05 0.29 * Upper HN ALA 91 - HN GLY 92 3.83 7 0.09 0.28 + ++ + *+ + Upper HB2 LYS+ 78 - HN THR 79 3.52 13 0.17 0.30 ++* ++++ + +++ ++ Upper HA ASN 57 - HN GLY 58 2.56 1 0.03 0.21 * Upper HN ASN 57 - HN GLY 58 3.49 6 0.15 0.33 + ++ * ++ Upper HA GLU- 56 - HN ASN 57 2.40 2 0.09 0.22 + * Upper HN LYS+ 55 - HN GLU- 56 3.98 1 0.05 0.66 * Upper HN ILE 19 - HN PHE 34 3.52 18 0.24 0.35 +++++++++ ++ +++*+++ Upper HB ILE 19 - HN LYS+ 20 4.07 1 0.05 0.25 * Upper HN LEU 90 - HN ALA 91 3.73 20 0.59 0.61 ++*+++++++++++++++++ Upper HN ALA 93 - HN VAL 94 3.76 20 0.42 0.44 +++++++++++++*++++++ Upper HN VAL 94 - HA VAL 94 2.65 20 0.22 0.23 +++++++++*++++++++++ Upper HN LEU 43 - HB2 LEU 43 3.08 4 0.05 0.26 * + + + Upper HN ILE 101 - HG12 ILE 101 3.98 1 0.05 0.67 * Upper HN ILE 101 - HG13 ILE 101 3.98 9 0.14 0.27 ++ + ++ + *+ + Upper HN TRP 51 - HE3 TRP 51 5.22 2 0.06 0.32 + * Upper HG LEU 17 - HN GLU- 18 3.73 2 0.08 0.37 + * Upper HN LYS+ 78 - HG2 LYS+ 78 4.73 1 0.02 0.31 * Upper HE1 TRP 51 - HN GLY 58 5.25 1 0.04 0.40 * Upper HE1 TRP 51 - HA2 GLY 58 5.50 3 0.08 0.31 + * + Upper HE1 TRP 51 - HB2 PRO 59 3.83 8 0.17 0.62 + + + *++++ Upper QD1 ILE 48 - HN SER 49 4.76 2 0.04 0.36 + * Upper HB3 TRP 51 - HE3 TRP 51 3.80 2 0.09 0.24 + * Upper QB GLU- 18 - HA VAL 94 3.62 3 0.06 0.39 * ++ Upper QG GLU- 18 - HA LYS+ 32 3.81 3 0.07 0.41 + *+ Upper QB LYS+ 20 - HN VAL 94 4.99 17 0.28 0.39 +++ +++++ +*++ +++++ Upper HN THR 46 - QB GLU- 50 4.64 20 0.36 0.48 ++++++*+++++++++++++ Upper HA THR 46 - QB SER 49 3.28 8 0.19 0.26 ++ * + + +++ Upper HA VAL 47 - QB TRP 51 3.28 8 0.18 0.42 +++ + ++ * + Upper QB SER 49 - HN GLU- 50 3.50 1 0.04 0.21 * Upper HE1 TRP 51 - QA GLY 58 4.88 1 0.04 0.20 * Upper HZ2 TRP 51 - QG ARG+ 53 4.37 18 0.41 0.74 +++++++++++++++ ++* Upper QB PRO 52 - HN ARG+ 53 3.27 1 0.11 0.21 * Upper HN GLU- 56 - QG GLU- 56 3.75 7 0.19 0.47 ++ + + + * + Upper QG PRO 59 - QD LYS+ 60 4.52 2 0.08 0.24 * + Upper HN LYS+ 60 - QG LYS+ 60 4.24 2 0.05 0.24 + * Upper HA LYS+ 78 - QB ASP- 82 4.06 4 0.10 0.34 *+ ++ Upper QG LYS+ 78 - HB THR 79 4.06 4 0.17 0.27 * + + + Upper QB GLU- 107 - HN LYS+ 108 3.59 1 0.01 0.25 * Angle PSI LEU 17 116.00 146.00 17 6.32 9.07 ++++++++*++ ++++ ++ Angle PSI ALA 33 120.00 148.00 9 4.77 7.05 ++ ++ + ++ *+ Angle PSI THR 38 113.00 153.00 4 4.18 6.42 + + * + Angle PHI VAL 47 286.00 306.00 1 2.07 5.32 * Angle PSI VAL 47 304.00 324.00 1 1.03 6.15 * Angle PHI TRP 51 251.00 281.00 1 1.92 5.87 * Angle PSI TRP 51 110.00 138.00 2 0.91 6.41 * + Angle PHI ARG+ 53 285.00 305.00 7 4.41 9.33 + + + +++ * Angle PSI ARG+ 53 314.00 334.00 18 6.60 9.09 +++++++++++++*++++ Angle PHI GLU- 54 256.00 286.00 1 1.77 10.75 * Angle PHI THR 61 232.00 276.00 8 3.97 10.10 + + ++ ++ *+ Angle PSI THR 61 147.00 175.00 1 1.94 5.21 * Angle PHI VAL 62 289.00 309.00 1 1.13 6.46 * 132 violated distance constraints. 13 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 2.03 +/- 0.43 A (1.32..2.70 A) Average heavy atom RMSD to mean : 2.58 +/- 0.42 A (1.83..3.23 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 2.88 2.21 3.02 3.17 2.87 3.15 2.84 2.10 3.24 3.86 4.15 2.48 4.39 3.42 2.68 3.93 3.16 2.58 3.34 2.32 2 3.49 2.05 2.02 2.02 2.28 2.47 2.37 2.63 1.73 2.75 2.97 2.59 2.92 2.29 2.02 3.14 3.17 2.24 2.55 1.32 3 3.13 2.95 2.62 2.56 2.22 2.64 2.71 1.81 2.47 3.44 3.32 2.58 3.75 2.69 2.15 3.07 2.98 2.43 2.73 1.62 4 3.52 2.62 3.18 2.30 3.02 2.57 3.14 3.18 2.40 1.89 4.04 3.04 2.70 2.60 2.28 3.88 3.86 2.11 2.97 1.91 5 3.90 2.90 3.25 2.98 2.63 2.17 2.45 2.87 2.13 2.67 3.18 3.09 2.54 1.89 2.23 3.15 3.15 2.64 2.56 1.53 6 3.76 3.05 2.98 3.49 3.45 2.32 2.53 2.52 2.42 3.68 3.73 3.50 3.50 2.64 2.32 3.79 3.49 2.90 2.65 1.99 7 3.58 3.28 3.27 3.43 2.99 2.91 2.66 3.01 2.68 2.77 3.79 3.49 2.67 1.32 2.05 3.60 3.75 2.79 2.52 1.82 8 3.56 3.13 3.72 3.80 3.48 3.58 3.51 2.35 2.16 3.30 3.10 2.99 3.22 2.75 2.54 3.21 2.84 2.89 2.84 1.79 9 3.18 3.28 2.63 3.61 3.48 3.44 3.68 3.17 2.50 4.13 2.96 2.56 4.35 3.20 2.89 2.64 2.21 2.19 3.00 1.87 10 3.99 2.49 3.30 3.09 3.02 3.16 3.62 2.97 3.09 2.91 2.64 2.79 2.73 2.40 2.54 2.84 2.90 2.36 2.62 1.43 11 4.27 3.40 4.13 2.86 3.47 4.41 3.53 3.76 4.69 3.72 4.63 3.68 1.90 2.57 2.56 4.51 4.61 3.30 3.55 2.59 12 4.78 3.57 4.15 4.55 4.11 4.44 4.52 3.91 3.74 3.34 5.24 3.63 4.16 3.60 4.01 1.52 2.01 3.28 3.66 2.69 13 3.42 3.21 3.46 3.52 3.88 4.16 4.19 3.63 3.31 3.30 4.08 4.19 4.08 3.29 2.83 3.41 3.12 2.76 3.65 2.29 14 4.95 3.58 4.57 3.47 3.44 4.11 3.54 3.85 4.96 3.50 2.62 4.78 4.49 2.46 2.95 4.32 4.50 3.79 3.47 2.69 15 3.80 3.08 3.42 3.45 2.85 3.40 2.05 3.56 3.82 3.36 3.22 4.45 3.99 3.35 2.02 3.46 3.67 2.94 2.69 1.78 16 3.50 2.85 3.02 3.05 3.02 2.96 2.91 3.42 3.72 3.31 3.34 4.77 3.65 3.70 2.83 3.84 3.80 2.88 2.59 1.72 17 4.77 4.02 4.07 4.50 4.15 4.74 4.54 4.14 3.26 3.70 5.26 2.52 4.23 5.09 4.37 4.78 1.93 3.10 3.59 2.59 18 3.98 4.03 4.03 4.58 4.28 4.40 4.52 3.66 3.21 3.85 5.24 2.78 4.09 5.22 4.42 4.60 2.80 2.87 3.83 2.51 19 3.40 3.12 3.50 3.21 3.62 3.86 3.72 3.62 2.84 3.30 4.12 4.13 3.43 4.62 3.85 3.70 3.99 3.84 3.05 1.82 20 4.40 3.50 3.91 3.91 3.62 3.77 3.55 3.96 3.87 3.68 4.55 4.67 4.61 4.49 3.72 3.56 4.64 4.95 3.97 2.18 mean 2.76 1.83 2.27 2.29 2.20 2.53 2.35 2.37 2.30 2.02 2.99 3.16 2.71 3.15 2.32 2.29 3.22 3.14 2.49 3.03 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 3.13 +/- 0.62 A (2.10..4.39 A) (heavy): 3.86 +/- 0.54 A (3.13..4.95 A) Structure 2 (bb ): 2.48 +/- 0.42 A (1.73..3.17 A) (heavy): 3.24 +/- 0.41 A (2.49..4.03 A) Structure 3 (bb ): 2.65 +/- 0.49 A (1.81..3.75 A) (heavy): 3.51 +/- 0.51 A (2.63..4.57 A) Structure 4 (bb ): 2.82 +/- 0.62 A (1.89..4.04 A) (heavy): 3.52 +/- 0.56 A (2.62..4.58 A) Structure 5 (bb ): 2.60 +/- 0.41 A (1.89..3.18 A) (heavy): 3.47 +/- 0.45 A (2.85..4.28 A) Structure 6 (bb ): 2.90 +/- 0.55 A (2.22..3.79 A) (heavy): 3.69 +/- 0.56 A (2.91..4.74 A) Structure 7 (bb ): 2.76 +/- 0.62 A (1.32..3.79 A) (heavy): 3.54 +/- 0.62 A (2.05..4.54 A) Structure 8 (bb ): 2.78 +/- 0.33 A (2.16..3.30 A) (heavy): 3.60 +/- 0.29 A (2.97..4.14 A) Structure 9 (bb ): 2.79 +/- 0.64 A (1.81..4.35 A) (heavy): 3.53 +/- 0.56 A (2.63..4.96 A) Structure 10 (bb ): 2.55 +/- 0.34 A (1.73..3.24 A) (heavy): 3.36 +/- 0.36 A (2.49..3.99 A) Structure 11 (bb ): 3.30 +/- 0.83 A (1.89..4.63 A) (heavy): 3.99 +/- 0.78 A (2.62..5.26 A) Structure 12 (bb ): 3.39 +/- 0.76 A (1.52..4.63 A) (heavy): 4.14 +/- 0.70 A (2.52..5.24 A) Structure 13 (bb ): 3.13 +/- 0.46 A (2.48..4.08 A) (heavy): 3.83 +/- 0.43 A (3.21..4.61 A) Structure 14 (bb ): 3.39 +/- 0.78 A (1.90..4.50 A) (heavy): 4.12 +/- 0.73 A (2.62..5.22 A) Structure 15 (bb ): 2.73 +/- 0.62 A (1.32..3.67 A) (heavy): 3.53 +/- 0.60 A (2.05..4.45 A) Structure 16 (bb ): 2.69 +/- 0.61 A (2.02..4.01 A) (heavy): 3.51 +/- 0.62 A (2.83..4.78 A) Structure 17 (bb ): 3.31 +/- 0.74 A (1.52..4.51 A) (heavy): 4.19 +/- 0.72 A (2.52..5.26 A) Structure 18 (bb ): 3.26 +/- 0.74 A (1.93..4.61 A) (heavy): 4.13 +/- 0.70 A (2.78..5.24 A) Structure 19 (bb ): 2.79 +/- 0.42 A (2.11..3.79 A) (heavy): 3.68 +/- 0.41 A (2.84..4.62 A) Structure 20 (bb ): 3.05 +/- 0.46 A (2.52..3.83 A) (heavy): 4.07 +/- 0.46 A (3.50..4.95 A) Mean structure (bb ): 2.02 +/- 0.43 A (1.32..2.69 A) (heavy): 2.57 +/- 0.42 A (1.83..3.22 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 6.74 7.24 0.00 0.00 11 ALA : 5.92 6.08 0.79 1.36 12 GLU- : 4.75 5.73 0.82 2.63 13 VAL : 3.85 4.48 0.85 1.86 14 HIS+ : 3.40 5.05 0.88 2.44 15 ASN : 1.95 2.62 0.89 2.38 16 GLN : 1.97 2.87 0.25 1.06 17 LEU : 1.65 2.42 0.34 1.32 18 GLU- : 0.74 1.57 0.39 1.85 19 ILE : 0.59 0.71 0.09 0.36 20 LYS+ : 0.55 0.96 0.04 0.73 21 PHE : 0.62 1.00 0.06 0.80 22 ARG+ : 0.73 1.53 0.08 1.17 23 LEU : 0.80 1.01 0.10 0.62 24 THR : 0.96 1.42 0.18 0.75 25 ASP- : 1.41 2.26 0.22 1.28 26 GLY : 1.69 1.77 0.50 0.77 27 SER : 1.21 1.24 0.33 0.66 28 ASP- : 0.86 1.07 0.07 0.56 29 ILE : 0.78 0.83 0.07 0.20 30 GLY : 0.86 0.87 0.09 0.15 31 PRO : 0.81 0.83 0.08 0.11 32 LYS+ : 0.80 1.40 0.06 0.90 33 ALA : 0.83 0.85 0.05 0.06 34 PHE : 0.85 1.20 0.11 0.74 35 PRO : 0.95 1.00 0.06 0.09 36 ASP- : 1.22 1.71 0.09 0.82 37 ALA : 1.30 1.38 0.14 0.29 38 THR : 1.04 1.13 0.11 0.27 39 THR : 0.88 1.17 0.13 0.61 40 VAL : 0.88 0.95 0.05 0.15 41 SER : 1.01 1.23 0.04 0.43 42 ALA : 0.90 0.92 0.04 0.07 43 LEU : 0.75 1.18 0.03 0.75 44 LYS+ : 0.87 1.98 0.03 1.50 45 GLU- : 1.01 1.30 0.04 0.51 46 THR : 1.05 1.16 0.05 0.36 47 VAL : 1.02 1.10 0.05 0.28 48 ILE : 1.08 1.21 0.07 0.47 49 SER : 1.26 1.51 0.14 0.61 50 GLU- : 1.21 1.88 0.15 1.35 51 TRP : 1.16 1.16 0.10 0.56 52 PRO : 1.38 1.44 0.08 0.15 53 ARG+ : 1.69 2.86 0.09 1.67 54 GLU- : 2.10 2.99 0.16 1.08 55 LYS+ : 1.91 2.35 0.26 1.33 56 GLU- : 2.18 3.10 0.37 1.49 57 ASN : 2.11 2.96 0.48 1.66 58 GLY : 1.93 1.98 0.58 0.82 59 PRO : 1.49 1.80 0.34 0.73 60 LYS+ : 1.87 2.65 0.62 1.46 61 THR : 1.26 1.44 0.13 0.32 62 VAL : 1.03 1.17 0.13 0.23 63 LYS+ : 1.34 2.58 0.18 1.55 64 GLU- : 1.02 1.42 0.17 0.99 65 VAL : 1.03 1.20 0.19 0.44 66 LYS+ : 0.80 1.17 0.08 0.85 67 LEU : 0.75 1.27 0.05 1.12 68 ILE : 0.80 0.84 0.06 0.12 69 SER : 0.96 1.02 0.05 0.19 70 ALA : 1.17 1.21 0.02 0.04 71 GLY : 1.20 1.21 0.02 0.03 72 LYS+ : 1.03 1.70 0.05 0.92 73 VAL : 0.85 1.05 0.06 0.56 74 LEU : 0.79 1.05 0.14 0.62 75 GLU- : 0.99 1.88 0.36 1.66 76 ASN : 1.85 2.49 0.35 1.06 77 SER : 2.15 2.71 0.44 0.90 78 LYS+ : 1.69 2.19 0.32 1.07 79 THR : 1.75 2.01 0.13 0.25 80 VAL : 1.96 2.32 0.14 0.49 81 LYS+ : 2.10 2.89 0.14 1.07 82 ASP- : 1.87 2.29 0.18 0.78 83 TYR : 1.81 2.92 0.28 2.09 84 ARG+ : 1.97 3.68 0.53 3.44 85 SER : 2.48 3.04 0.59 1.28 86 PRO : 3.10 3.62 0.67 1.36 87 VAL : 3.35 3.90 0.57 1.22 88 SER : 3.00 3.40 0.78 1.84 89 ASN : 2.91 3.60 0.59 1.52 90 LEU : 1.94 3.12 0.92 2.77 91 ALA : 1.51 1.80 0.62 1.08 92 GLY : 1.14 1.13 0.11 0.13 93 ALA : 0.97 0.99 0.04 0.06 94 VAL : 0.70 0.89 0.03 0.54 95 THR : 0.69 0.82 0.03 0.11 96 THR : 0.63 0.72 0.05 0.26 97 MET : 0.66 1.06 0.08 0.83 98 HIS+ : 0.79 1.82 0.08 1.38 99 VAL : 0.80 0.91 0.05 0.25 100 ILE : 0.83 0.95 0.16 0.40 101 ILE : 0.95 1.26 0.07 0.94 102 GLN : 1.09 1.50 0.11 1.22 103 ALA : 1.52 1.58 0.20 0.38 104 PRO : 2.05 2.47 0.34 0.57 105 VAL : 1.97 2.33 0.14 0.76 106 THR : 2.43 2.72 0.18 0.70 107 GLU- : 3.18 4.00 0.53 1.48 108 LYS+ : 3.10 4.79 0.96 2.83 109 GLU- : 3.51 5.02 1.10 2.96 110 LYS+ : 3.11 4.85 0.71 2.96 111 LYS+ : 2.69 3.04 0.48 1.75 112 PRO : 2.69 2.60 0.48 0.81 113 LYS+ : 4.15 5.15 0.68 2.47 114 GLY : 5.78 5.88 0.83 1.11 115 ASP- : 6.48 6.93 0.74 1.95 116 PRO : 7.30 7.66 0.87 1.48 117 LYS+ : 7.46 8.64 0.64 2.08 118 MET : 7.34 8.19 0.63 2.04 119 ASN : 6.44 7.01 0.72 2.35 120 LYS+ : 5.31 6.10 0.72 2.96 121 CYS : 4.52 4.75 0.70 1.36 122 VAL : 4.28 4.56 0.52 1.29 123 CYS : 5.59 6.03 0.75 1.61 124 SER : 7.28 7.63 0.65 1.34 125 VAL : 9.20 9.67 0.65 1.55 126 MET : 10.90 11.35 0.00 0.00