Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.32 57 37.7 2.00 2 7.5 0.25 7 106.3 9.44 2 25.48 56 37.0 2.00 1 7.4 0.23 7 108.9 9.97 3 25.59 57 36.8 2.00 4 7.3 0.22 8 103.5 9.66 4 25.70 58 37.8 1.99 5 7.9 0.25 8 105.5 9.69 5 25.79 57 37.3 1.99 2 7.4 0.27 10 132.2 12.25 6 25.94 67 38.8 1.99 3 8.0 0.24 11 124.0 10.55 7 26.05 63 38.3 2.00 2 6.6 0.26 12 139.0 11.23 8 26.10 67 38.6 1.99 4 8.0 0.24 8 101.4 10.18 9 26.14 61 39.0 1.98 2 7.9 0.28 13 148.6 13.61 10 26.73 71 39.9 2.00 3 7.3 0.28 11 117.6 11.15 11 26.73 61 37.5 1.99 4 7.9 0.51 10 123.9 11.22 12 26.73 63 39.2 2.00 3 7.5 0.22 9 116.8 11.08 13 26.75 70 39.8 1.99 3 8.0 0.29 10 118.4 9.56 14 26.80 61 37.7 2.00 6 9.9 0.27 10 114.4 9.72 15 26.88 65 39.1 1.98 3 10.3 0.31 10 127.6 10.96 16 26.99 66 40.2 2.01 4 7.5 0.27 7 121.6 9.70 17 27.13 65 39.5 1.99 6 8.3 0.40 9 114.7 12.49 18 27.21 63 38.7 1.98 4 9.2 0.25 9 121.8 9.72 19 27.22 66 40.2 1.99 2 7.3 0.27 12 131.4 9.76 20 27.22 69 40.4 2.01 4 7.2 0.29 10 116.3 9.79 Ave 26.43 63 38.7 2.00 3 7.9 0.28 10 119.7 10.59 +/- 0.62 4 1.1 0.01 1 0.9 0.07 2 11.8 1.12 Min 25.32 56 36.8 1.98 1 6.6 0.22 7 101.4 9.44 Max 27.22 71 40.4 2.01 6 10.3 0.51 13 148.6 13.61 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 GLN 81 - HA VAL 84 2.83 5 0.14 0.60 + + * ++ Upper HA THR 64 - HB THR 64 2.86 20 0.20 0.20 +++++++++*++++++++++ Upper HN HIS 69 - HA PHE 70 3.73 20 1.26 1.40 +*++++++++++++++++++ Upper HN ILE 61 - HB ILE 61 3.21 20 0.31 0.34 ++++++++++++++*+++++ Upper HA LEU 66 - HA LYS+ 67 3.95 20 0.89 0.90 ++++++++++++++++++*+ Upper HB3 LEU 79 - HN LYS+ 80 3.61 5 0.07 0.32 + + * ++ Upper HN LEU 79 - HB3 LEU 79 3.30 11 0.19 0.24 *+ +++ ++ + + ++ Upper HB2 LEU 79 - HN LYS+ 80 3.61 1 0.02 0.44 * Upper HB3 LEU 45 - HN GLY 49 4.17 1 0.02 0.42 * Upper HA PHE 41 - HB3 ASP- 42 4.57 17 0.30 0.65 ++ +++++++++ +++++* Upper HB2 LEU 54 - HN ALA 55 3.64 20 0.42 0.49 ++++++++++++++++++*+ Upper HA CYS 53 - HB3 LEU 54 4.23 20 0.41 0.70 +++++++++++++++++*++ Upper HA CYS 53 - HB2 LEU 54 4.23 18 0.27 0.37 ++*+++++++++++ ++ ++ Upper HN ASN 38 - HB2 ASN 38 3.14 2 0.03 0.33 + * Upper HN ASN 38 - HB3 ASN 38 3.14 2 0.03 0.29 + * Upper HN ALA 55 - HB2 CYS 56 4.14 20 0.47 0.52 ++++*+++++++++++++++ Upper HB2 ASP- 42 - HN LEU 45 4.35 1 0.02 0.28 * Upper HA THR 68 - HA HIS 69 3.36 20 1.32 1.39 +*++++++++++++++++++ Upper HB2 HIS 69 - HN ARG+ 71 4.54 20 0.78 1.03 +*++++++++++++++++++ Upper HN ALA 55 - HB3 CYS 56 4.14 20 0.65 0.76 +++++++++++++++++*++ Upper HB2 CYS 56 - HN ALA 57 3.92 4 0.15 0.23 ++ * + Upper HB THR 68 - HN PHE 70 3.08 20 2.00 2.01 +++++++++++++++++++* Upper HA2 GLY 48 - HN LEU 50 3.95 3 0.09 0.46 + + * Upper HA LEU 50 - HN HIS 51 3.14 19 0.31 0.45 ++*+++ +++++++++++++ Upper HB2 ASP- 44 - HN LEU 45 3.73 8 0.21 0.54 *+++ + + ++ Upper HA LEU 66 - HA HIS 69 3.79 20 1.09 1.19 +++++++++++++++++*++ Upper HN LYS+ 76 - HA LYS+ 77 3.55 20 1.27 1.34 +++++++++++++++++*++ Upper HA VAL 84 - HN GLU- 85 2.71 8 0.24 0.91 + * ++ + + + + Upper HN VAL 84 - HB VAL 84 3.36 11 0.24 0.56 +++++ + ++ + + * Upper HN TYR 59 - HB2 TYR 59 3.27 6 0.12 0.22 *+++ + + Upper HG LEU 45 - HA LEU 50 3.45 1 0.02 0.25 * Upper HA ARG+ 52 - HD3 ARG+ 52 4.82 3 0.09 0.36 * + + Upper HA ARG+ 52 - HD2 ARG+ 52 4.82 1 0.04 0.31 * Upper HG LEU 45 - HG LEU 50 2.77 3 0.06 0.31 + * + Upper HA ARG+ 78 - HD2 ARG+ 78 3.86 9 0.21 0.46 +* + + + + +++ Upper HA ARG+ 78 - HD3 ARG+ 78 3.86 5 0.14 0.45 + ++ * + Upper HN LEU 54 - HG LEU 54 4.23 18 0.28 0.34 ++++*+++++++++ ++++ Upper HG LEU 66 - HA LYS+ 67 3.70 20 0.33 0.48 +++++++++++++++++*++ Upper HG LEU 54 - HA LEU 82 3.02 1 0.07 0.20 * Upper HB2 ASP- 42 - HB3 LEU 45 5.50 2 0.04 0.25 + * Upper HG3 PRO 46 - HB2 TYR 59 6.38 1 0.02 0.20 * Upper HB3 PRO 46 - HB3 TYR 59 7.25 1 0.04 0.45 * Upper HB3 PRO 46 - HB2 TYR 59 7.25 2 0.09 0.24 + * Upper HB2 ARG+ 52 - QE TYR 59 7.63 1 0.02 0.22 * Upper HA HIS 51 - HG LEU 66 3.73 4 0.14 0.31 *+ + + Upper HB2 CYS 56 - HB2 ARG+ 58 5.34 1 0.11 0.32 * Upper HB2 LEU 45 - HD3 PRO 46 4.63 1 0.01 0.22 * Upper HG LEU 54 - HN ALA 55 4.76 20 0.37 0.73 +++++++++++++++++*++ Upper HN GLN 81 - HG3 GLN 81 4.10 1 0.02 0.28 * Upper HN GLN 81 - HG2 GLN 81 4.10 1 0.03 0.32 * Upper HB2 CYS 53 - HG LEU 66 5.38 1 0.02 0.41 * Upper HB3 CYS 53 - HG LEU 66 5.38 19 0.31 0.47 +++++++++++*+++++ ++ Upper HB2 CYS 53 - HN ARG+ 58 5.13 10 0.19 0.36 + ++ + + *++ + + Upper HB2 ASP- 42 - QD2 LEU 45 5.38 11 0.18 0.36 + ++ ++++ * + ++ Upper HA GLU- 91 - HN ALA 92 2.77 20 0.62 0.62 +++++*++++++++++++++ Upper HA ARG+ 94 - HN ALA 95 2.74 20 0.77 0.77 +++++++*++++++++++++ Upper HA SER 88 - HN GLN 89 2.93 9 0.20 0.56 + ++ * + ++++ Upper HN SER 88 - HN GLN 89 3.83 7 0.13 0.49 + *+ ++ ++ Upper HN TYR 101 - HN VAL 102 3.67 20 0.39 0.40 +++++++++++++++++++* Upper HA ALA 95 - HN ALA 96 2.83 20 0.52 0.52 +*++++++++++++++++++ Upper HB2 HIS 69 - HN PHE 70 3.64 20 0.72 0.75 ++++++++++++++++*+++ Upper HA PRO 86 - HN TYR 87 2.55 1 0.04 0.24 * Upper HA PRO 37 - HN ASN 38 3.27 3 0.15 0.27 + * + Upper HN ASN 38 - HN GLU- 40 4.01 2 0.04 0.28 * + Upper HA SER 63 - HN ASN 65 3.45 20 0.55 0.60 ++++++++++++++*+++++ Upper HN ASN 65 - HB2 LEU 66 4.48 20 0.31 0.35 +++++++++++++++++*++ Upper HB3 LEU 50 - HN HIS 51 4.07 2 0.04 0.49 + * Upper HN HIS 51 - HN ARG+ 52 3.55 20 0.47 0.51 +*++++++++++++++++++ Upper HN CYS 56 - HA ALA 57 3.86 10 0.18 0.23 ++ + *++ + + ++ Upper HN PHE 60 - HN ILE 61 3.86 20 0.65 0.80 +++++++++++++++++++* Upper HA LYS+ 67 - HN HIS 69 3.30 20 0.71 0.77 +++++++++++++++*++++ Upper HA PHE 41 - HN ASP- 42 2.74 1 0.03 0.38 * Upper HN SER 72 - HN HIS 75 4.23 1 0.06 0.22 * Upper HA ASN 65 - HN LYS+ 67 4.29 17 0.26 0.34 ++++ +++++ ++++++* + Upper HA ARG+ 71 - HN SER 72 2.93 1 0.03 0.58 * Upper HA PHE 70 - HN SER 72 3.83 2 0.03 0.35 + * Upper HN HIS 69 - HN ARG+ 71 3.86 14 0.21 0.28 +++++++ * + + ++++ Upper HN ARG+ 58 - HN TYR 59 3.83 20 0.53 0.57 +++++++++++++++++*++ Upper HA LEU 82 - HN SER 83 3.39 2 0.11 0.21 + * Upper HA PRO 46 - HN GLY 48 3.89 1 0.07 0.25 * Upper HB THR 64 - HN LEU 66 4.20 20 0.81 0.86 +++++++++++++++++*++ Upper HN ARG+ 52 - HB2 ARG+ 52 3.48 4 0.07 0.33 * + + + Upper HN ARG+ 52 - HB3 ARG+ 52 3.48 12 0.25 0.46 +++ +*+ ++++ ++ Upper HN ARG+ 52 - HA TYR 59 3.86 20 0.66 0.82 +++++++++++++++*++++ Upper HB3 ARG+ 52 - HN CYS 53 3.45 5 0.11 0.47 * + ++ + Upper HB2 ARG+ 52 - HN CYS 53 3.45 11 0.21 0.68 ++* +++ +++ ++ Upper HB3 ASP- 44 - HN LEU 45 3.73 5 0.10 0.30 * + + + + Upper HA PRO 43 - HN LEU 45 3.89 1 0.03 0.20 * Upper HB2 ARG+ 58 - HN TYR 59 3.67 11 0.21 0.36 + +++++ + *+ + + Upper HN ASP- 44 - HB3 ASP- 44 3.11 6 0.13 0.42 + +*++ + Upper HN ASP- 44 - HB2 ASP- 44 3.11 1 0.02 0.21 * Upper HN THR 68 - HN PHE 70 3.70 20 0.27 0.37 +*++++++++++++++++++ Upper HA PRO 46 - HN GLY 49 4.20 1 0.05 0.24 * Upper HA PHE 60 - HN ASP- 62 4.14 11 0.20 0.28 + +++ *++ ++ + + Upper HN VAL 84 - HN GLU- 85 3.27 12 0.30 0.62 *++++ + + ++ ++ + Upper HB VAL 84 - HN GLU- 85 3.48 15 0.33 0.69 + ++++ ++ + +*++ +++ Upper HA GLU- 40 - HN PHE 41 2.62 1 0.11 0.22 * Upper HA TYR 87 - HN SER 88 2.86 3 0.07 0.25 * + + Upper HN ALA 95 - HA ALA 96 3.42 20 0.95 0.97 +++++*++++++++++++++ Upper HN ARG+ 71 - HN SER 72 2.96 17 0.48 0.64 +*+++++++++++ ++++ Upper HN LEU 79 - HN GLN 81 3.73 5 0.11 0.44 * + + ++ Upper HN ASP- 62 - HN SER 63 3.89 3 0.16 0.25 + * + Upper HB3 HIS 69 - HN ARG+ 71 4.54 20 0.48 0.51 +++++++++++++++*++++ Upper HN ASP- 62 - HB3 ASN 65 3.64 19 0.28 0.36 ++++++++++++++ ++*++ Upper HG3 PRO 37 - HN GLU- 40 3.76 4 0.15 0.32 + *+ + Upper HN ASN 65 - HD22 ASN 65 4.14 1 0.17 0.22 * Upper HG LEU 54 - HN LEU 82 3.33 3 0.10 0.34 ++ * Upper HG LEU 79 - HN LYS+ 80 4.54 6 0.12 0.29 + + + +* + Upper HG LEU 45 - HN LEU 50 3.76 2 0.06 0.42 * + Upper HN ARG+ 52 - HG LEU 66 3.89 4 0.11 0.29 *+ + + Upper HG2 ARG+ 52 - HN CYS 53 4.94 2 0.09 0.24 + * Upper HN CYS 53 - HG LEU 66 4.79 2 0.08 0.25 + * Upper HG3 ARG+ 52 - HN CYS 53 4.94 3 0.06 0.34 + * + Upper HN ASP- 44 - HG LEU 45 5.04 8 0.22 0.52 +* + + ++ ++ Upper HE1 HIS 69 - HZ PHE 70 5.50 1 0.07 0.20 * Upper HD3 ARG+ 52 - QE TYR 59 7.38 1 0.02 0.21 * Upper HG3 ARG+ 52 - QE TYR 59 7.63 1 0.04 0.20 * Upper HB2 PRO 37 - HD2 PRO 43 5.02 1 0.07 0.27 * Upper HN GLU- 40 - QB PHE 41 4.49 1 0.04 0.28 * Upper QB PHE 41 - HN LEU 50 4.64 4 0.15 0.36 + ++ * Upper HA LEU 45 - QB TYR 59 6.13 2 0.03 0.27 + * Upper HN GLY 49 - QB LEU 50 4.74 6 0.15 0.32 + * ++ ++ Upper HN ALA 55 - QB CYS 56 3.97 16 0.22 0.25 + +++ ++++++++ +*++ Upper QB ARG+ 58 - HZ PHE 60 6.38 10 0.19 0.36 + + + ++ +++ +* Upper QB LEU 66 - HE1 HIS 69 6.01 20 0.34 0.53 +++++*++++++++++++++ Upper QB HIS 69 - HZ PHE 70 5.39 12 0.19 0.29 +++++ + + + ++*+ Upper QB HIS 69 - HN ARG+ 71 4.18 20 0.42 0.51 +++++++++++++++*++++ Upper HN LYS+ 73 - QB LYS+ 77 4.61 20 0.73 0.80 ++++++*+++++++++++++ Upper HN HIS 75 - QB LYS+ 77 3.87 11 0.22 0.39 ++++ ++ + + *++ Upper HN LYS+ 77 - QG ARG+ 78 5.23 3 0.07 0.51 + *+ Upper QG LYS+ 77 - HN LEU 79 4.33 13 0.23 0.35 + ++ + + + *++ ++++ Upper QG ARG+ 78 - HN LYS+ 80 4.58 5 0.25 0.87 + + + *+ Upper QD ARG+ 78 - HG LEU 79 4.77 1 0.03 0.23 * Upper HA TYR 87 - QB GLU- 91 4.24 1 0.05 0.32 * Upper QB TYR 87 - HN SER 88 3.65 4 0.12 0.40 * + ++ Upper QB GLU- 91 - HA ALA 92 3.74 20 0.28 0.30 ++++++++*+++++++++++ VdW O PHE 41 - C ASP- 42 2.60 1 0.03 0.20 * VdW C ASP- 42 - HN ASP- 44 2.35 5 0.08 0.25 + * + ++ VdW HN ASP- 44 - HN LEU 45 1.90 2 0.11 0.51 +* VdW O ASP- 44 - C LEU 45 2.60 9 0.16 0.27 + ++*+ + + + + VdW N LEU 45 - CD2 LEU 45 2.70 2 0.03 0.23 + * VdW N LEU 45 - HD11 LEU 45 2.30 1 0.03 0.31 * VdW N LEU 45 - HD21 LEU 45 2.30 1 0.03 0.27 * VdW HB2 LEU 45 - C GLY 49 2.40 1 0.05 0.20 * VdW HD23 LEU 45 - O LEU 45 2.20 1 0.02 0.25 * VdW HD22 LEU 45 - O LEU 45 2.20 1 0.03 0.22 * VdW HD2 PRO 46 - HA2 GLY 49 2.00 1 0.04 0.40 * VdW C GLY 49 - HN HIS 51 2.35 2 0.08 0.24 * + VdW HA1 GLY 49 - HB3 TYR 59 2.00 1 0.01 0.25 * VdW O CYS 53 - N ALA 57 2.50 5 0.14 0.29 + +++ * VdW HA LEU 66 - HD13 LEU 66 2.00 3 0.06 0.22 + + * VdW HA LEU 66 - HD12 LEU 66 2.00 2 0.08 0.22 + * VdW C PHE 70 - HN SER 72 2.35 17 0.21 0.29 ++++++++++*++ ++++ VdW O PHE 70 - N SER 72 2.50 3 0.12 0.27 + + * VdW O LYS+ 73 - N LYS+ 77 2.50 4 0.13 0.24 + + + * VdW C ARG+ 78 - CG ARG+ 78 2.80 4 0.07 0.22 * + + + VdW HN GLU- 85 - HD2 PRO 86 1.95 1 0.05 0.20 * Angle PHI HIS 51 235.00 277.00 3 3.14 5.75 * + + Angle PSI HIS 51 112.00 150.00 20 8.07 12.49 ++++++++++++++++*+++ Angle PSI ALA 55 318.00 342.00 19 6.96 8.07 ++++++++++*++++++ ++ Angle PHI TYR 59 206.00 254.00 2 2.23 6.48 +* Angle PHI ASN 65 287.00 307.00 5 4.46 6.17 + + + +* Angle PHI LEU 66 285.00 305.00 20 6.62 8.23 +++++++++++++++++++* Angle PSI THR 68 309.00 329.00 20 6.29 8.20 +++++++++++++++*++++ Angle PSI HIS 69 311.00 331.00 10 5.21 6.41 ++* + + + ++++ Angle PSI PHE 70 329.00 5.00 17 5.91 8.14 ++++++*++++++ ++++ Angle PHI LYS+ 76 285.00 305.00 19 7.52 13.61 ++++++++*++++ ++++++ Angle PSI LYS+ 76 310.00 330.00 18 8.02 12.25 ++*+++++++++++++++ Angle PHI LYS+ 77 285.00 305.00 5 2.48 8.26 *++ ++ Angle PSI LYS+ 77 308.00 328.00 1 1.55 6.75 * Angle PSI ARG+ 78 312.00 332.00 1 1.65 6.80 * Angle PHI LYS+ 80 286.00 306.00 3 1.98 8.39 + *+ Angle PSI GLN 81 312.00 338.00 1 3.03 7.30 * Angle PHI LEU 82 271.00 301.00 7 3.42 7.88 + ++ * + ++ Angle PHI ALA 95 276.00 304.00 20 9.72 10.18 +++++++*++++++++++++ 136 violated distance constraints. 21 violated van der Waals constraints. 18 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.82 +/- 0.27 A (0.52..1.61 A) Average heavy atom RMSD to mean : 1.36 +/- 0.31 A (1.06..2.22 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 40..82.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 2.16 1.16 1.19 1.37 0.79 1.15 0.66 1.57 0.77 1.66 1.38 0.66 1.03 1.22 1.66 1.87 0.72 1.29 0.91 0.91 2 2.89 1.73 1.63 1.60 2.03 2.32 2.23 1.58 2.17 1.60 1.65 2.12 1.74 1.85 1.32 1.58 2.12 1.67 2.10 1.61 3 1.94 2.55 0.51 0.62 0.92 1.13 1.14 0.82 1.02 1.02 0.98 1.07 0.63 0.82 1.40 1.24 1.16 0.59 0.96 0.52 4 1.89 2.47 1.52 0.53 0.98 1.18 1.17 0.85 1.14 1.07 1.09 1.11 0.80 0.77 1.42 1.27 1.26 0.67 1.10 0.59 5 2.33 2.50 1.50 1.51 1.06 1.16 1.35 0.56 1.17 0.68 0.92 1.24 0.87 0.82 1.54 1.10 1.40 0.51 1.16 0.61 6 1.83 2.75 1.63 1.86 1.67 0.84 0.62 1.25 0.46 1.33 1.23 0.51 0.85 1.18 1.62 1.61 0.69 1.03 0.68 0.65 7 2.13 3.39 2.20 2.00 1.99 1.83 0.97 1.34 0.73 1.32 1.28 0.88 1.18 1.23 1.92 1.67 1.15 1.07 1.02 0.92 8 1.60 3.05 2.06 1.69 2.17 1.56 1.79 1.56 0.61 1.57 1.30 0.39 0.94 1.19 1.71 1.84 0.45 1.21 0.71 0.84 9 2.35 2.41 1.57 1.63 1.17 1.75 2.17 2.22 1.31 0.78 1.07 1.46 1.01 1.22 1.76 1.05 1.59 0.80 1.44 0.87 10 1.80 3.01 1.81 1.87 1.73 1.23 1.48 1.53 1.91 1.37 1.19 0.47 0.88 1.24 1.80 1.69 0.77 1.07 0.71 0.74 11 2.42 2.36 1.70 1.81 1.24 1.83 2.12 2.25 1.31 1.92 0.78 1.43 1.06 1.03 1.70 1.05 1.55 0.73 1.28 0.86 12 2.09 2.71 1.73 1.70 1.99 2.23 2.20 2.06 2.06 2.17 1.90 1.20 0.89 1.05 1.58 1.08 1.25 0.86 1.13 0.75 13 1.73 2.82 1.83 1.75 1.84 1.23 1.73 1.22 1.87 1.33 1.90 2.02 0.95 1.13 1.66 1.71 0.53 1.06 0.58 0.73 14 1.88 2.54 1.37 1.67 1.80 1.90 2.43 2.02 1.87 2.01 1.78 1.70 1.94 0.90 1.48 1.42 0.96 0.87 0.83 0.54 15 2.15 2.47 1.57 1.60 1.26 1.77 2.16 2.07 1.57 1.90 1.30 2.08 1.83 1.67 1.47 1.54 1.27 0.70 1.00 0.74 16 2.44 1.84 2.24 2.46 2.58 2.58 3.21 2.87 2.71 2.83 2.56 2.61 2.70 2.20 2.31 1.80 1.61 1.41 1.56 1.31 17 2.34 2.47 1.94 1.59 1.68 2.13 2.14 2.09 1.76 2.08 1.66 1.57 1.98 2.10 1.97 2.76 1.77 1.16 1.67 1.19 18 1.42 2.98 1.83 1.83 2.20 1.73 2.04 1.29 2.28 1.70 2.22 1.91 1.54 1.74 2.05 2.54 2.18 1.25 0.73 0.86 19 2.16 2.57 1.48 1.46 1.09 1.72 1.92 2.02 1.28 1.67 1.33 1.80 1.62 1.90 1.30 2.61 1.57 2.08 0.95 0.52 20 1.86 2.89 1.40 1.87 1.72 1.63 2.09 1.93 1.96 1.72 1.87 1.74 1.63 1.54 1.63 2.37 2.16 1.73 1.60 0.71 mean 1.49 2.22 1.08 1.10 1.13 1.18 1.64 1.40 1.27 1.26 1.23 1.42 1.16 1.25 1.16 2.08 1.41 1.37 1.06 1.21 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.22 +/- 0.43 A (0.66..2.16 A) (heavy): 2.07 +/- 0.35 A (1.42..2.89 A) Structure 2 (bb ): 1.85 +/- 0.29 A (1.32..2.32 A) (heavy): 2.67 +/- 0.34 A (1.84..3.39 A) Structure 3 (bb ): 1.00 +/- 0.30 A (0.51..1.73 A) (heavy): 1.78 +/- 0.31 A (1.37..2.55 A) Structure 4 (bb ): 1.04 +/- 0.29 A (0.51..1.63 A) (heavy): 1.80 +/- 0.28 A (1.46..2.47 A) Structure 5 (bb ): 1.03 +/- 0.35 A (0.51..1.60 A) (heavy): 1.79 +/- 0.44 A (1.09..2.58 A) Structure 6 (bb ): 1.04 +/- 0.41 A (0.46..2.03 A) (heavy): 1.84 +/- 0.38 A (1.23..2.75 A) Structure 7 (bb ): 1.24 +/- 0.38 A (0.73..2.32 A) (heavy): 2.16 +/- 0.45 A (1.48..3.39 A) Structure 8 (bb ): 1.14 +/- 0.50 A (0.39..2.23 A) (heavy): 1.97 +/- 0.46 A (1.22..3.05 A) Structure 9 (bb ): 1.21 +/- 0.34 A (0.56..1.76 A) (heavy): 1.89 +/- 0.41 A (1.17..2.71 A) Structure 10 (bb ): 1.08 +/- 0.45 A (0.46..2.17 A) (heavy): 1.88 +/- 0.44 A (1.23..3.01 A) Structure 11 (bb ): 1.21 +/- 0.33 A (0.68..1.70 A) (heavy): 1.87 +/- 0.39 A (1.24..2.56 A) Structure 12 (bb ): 1.15 +/- 0.23 A (0.78..1.65 A) (heavy): 2.01 +/- 0.30 A (1.57..2.71 A) Structure 13 (bb ): 1.06 +/- 0.48 A (0.39..2.12 A) (heavy): 1.82 +/- 0.41 A (1.22..2.82 A) Structure 14 (bb ): 1.02 +/- 0.27 A (0.63..1.74 A) (heavy): 1.90 +/- 0.28 A (1.37..2.54 A) Structure 15 (bb ): 1.14 +/- 0.28 A (0.70..1.85 A) (heavy): 1.82 +/- 0.35 A (1.26..2.47 A) Structure 16 (bb ): 1.60 +/- 0.16 A (1.32..1.92 A) (heavy): 2.55 +/- 0.29 A (1.84..3.21 A) Structure 17 (bb ): 1.48 +/- 0.29 A (1.05..1.87 A) (heavy): 2.01 +/- 0.32 A (1.57..2.76 A) Structure 18 (bb ): 1.17 +/- 0.45 A (0.45..2.12 A) (heavy): 1.96 +/- 0.40 A (1.29..2.98 A) Structure 19 (bb ): 0.99 +/- 0.30 A (0.51..1.67 A) (heavy): 1.75 +/- 0.41 A (1.09..2.61 A) Structure 20 (bb ): 1.08 +/- 0.39 A (0.58..2.10 A) (heavy): 1.86 +/- 0.34 A (1.40..2.89 A) Mean structure (bb ): 0.82 +/- 0.27 A (0.52..1.61 A) (heavy): 1.36 +/- 0.31 A (1.06..2.22 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 1.93 2.50 0.00 0.00 37 PRO : 1.34 1.35 0.26 0.44 38 ASN : 1.70 2.37 0.17 0.85 39 ALA : 1.30 1.38 0.11 0.18 40 GLU- : 0.91 1.84 0.32 1.35 41 PHE : 0.66 1.89 0.31 1.72 42 ASP- : 0.77 1.17 0.17 0.58 43 PRO : 1.05 1.24 0.12 0.31 44 ASP- : 1.10 1.47 0.12 0.64 45 LEU : 0.92 1.42 0.19 0.99 46 PRO : 1.10 1.14 0.16 0.28 47 GLY : 1.53 1.67 0.22 0.53 48 GLY : 1.28 1.29 0.25 0.31 49 GLY : 0.78 0.78 0.13 0.24 50 LEU : 0.68 0.94 0.09 0.50 51 HIS : 0.70 2.18 0.07 1.51 52 ARG+ : 0.47 1.12 0.10 1.11 53 CYS : 0.45 0.56 0.06 0.17 54 LEU : 0.53 0.74 0.04 0.38 55 ALA : 0.69 0.76 0.02 0.03 56 CYS : 0.65 0.73 0.03 0.07 57 ALA : 0.59 0.64 0.04 0.07 58 ARG+ : 0.61 1.29 0.07 0.88 59 TYR : 0.53 2.25 0.11 2.08 60 PHE : 0.50 0.85 0.11 0.64 61 ILE : 0.75 0.93 0.09 0.58 62 ASP- : 0.75 1.16 0.06 0.72 63 SER : 0.89 1.01 0.02 0.17 64 THR : 0.96 1.10 0.03 0.05 65 ASN : 0.62 0.67 0.02 0.12 66 LEU : 0.40 0.39 0.01 0.08 67 LYS+ : 0.62 1.14 0.02 1.00 68 THR : 0.66 0.76 0.02 0.04 69 HIS : 0.53 0.62 0.02 0.23 70 PHE : 0.55 0.96 0.07 0.75 71 ARG+ : 0.65 1.77 0.06 1.22 72 SER : 0.59 0.63 0.07 0.13 73 LYS+ : 0.78 1.80 0.05 1.19 74 ASP- : 0.82 1.28 0.05 0.58 75 HIS : 0.54 0.62 0.04 0.59 76 LYS+ : 0.58 1.09 0.05 0.62 77 LYS+ : 0.74 1.79 0.07 1.04 78 ARG+ : 0.65 1.84 0.06 2.15 79 LEU : 0.55 0.71 0.06 0.37 80 LYS+ : 0.65 0.89 0.05 0.45 81 GLN : 0.80 1.50 0.03 1.29 82 LEU : 0.94 1.30 0.06 0.77 83 SER : 1.19 1.39 0.15 0.48 84 VAL : 1.45 1.93 0.43 1.07 85 GLU- : 2.34 3.25 0.59 1.66 86 PRO : 2.97 3.29 0.56 1.16 87 TYR : 3.46 5.16 0.48 2.97 88 SER : 3.34 3.79 0.93 1.89 89 GLN : 2.90 3.76 0.47 1.74 90 GLU- : 3.58 4.28 0.43 1.55 91 GLU- : 3.68 4.23 0.30 1.21 92 ALA : 3.81 3.93 0.32 0.41 93 GLU- : 4.79 5.19 0.34 0.97 94 ARG+ : 5.34 5.91 0.29 1.70 95 ALA : 5.69 5.79 0.30 0.44 96 ALA : 6.24 6.55 0.36 0.48 97 GLY : 6.03 6.02 0.62 1.01 98 MET : 6.01 6.72 0.67 2.05 99 GLY : 5.77 5.90 0.88 1.14 100 SER : 5.28 5.60 0.68 1.38 101 TYR : 5.18 6.69 0.61 3.49 102 VAL : 5.79 6.38 0.00 0.00