Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.39 46 26.7 1.38 3 5.8 0.25 9 119.0 12.48 2 16.13 45 26.8 1.40 3 6.5 0.27 11 140.4 11.60 3 16.20 47 27.5 1.42 3 6.8 0.22 5 123.2 13.33 4 16.29 46 28.3 1.36 2 5.7 0.27 8 131.4 12.82 5 16.31 55 28.9 1.39 2 7.5 0.26 10 130.7 16.08 6 16.53 44 27.8 1.42 5 7.3 0.38 6 102.9 7.87 7 16.55 47 27.8 1.37 6 6.8 0.27 8 111.9 10.77 8 16.63 52 28.4 1.42 4 7.3 0.37 11 132.0 12.71 9 16.66 49 27.8 1.39 2 7.6 0.26 10 123.9 7.65 10 16.68 44 27.3 1.42 3 6.8 0.28 9 145.3 11.32 11 16.71 45 27.3 1.44 4 7.4 0.32 8 110.6 11.49 12 16.75 46 27.8 1.43 5 6.8 0.36 7 109.5 8.27 13 16.85 51 27.9 1.42 5 6.9 0.37 11 138.7 13.32 14 16.87 52 29.0 1.38 5 7.0 0.26 9 121.9 8.89 15 16.95 45 28.3 1.45 6 7.7 0.28 10 133.0 11.32 16 17.06 54 29.4 1.41 5 8.6 0.27 12 143.2 16.34 17 17.07 55 30.2 1.41 6 7.3 0.28 9 153.5 13.48 18 17.13 52 30.0 1.43 4 8.0 0.29 8 133.7 16.93 19 17.20 46 28.2 1.34 6 7.9 0.32 10 136.4 10.22 20 17.20 44 28.9 1.44 3 6.7 0.26 9 119.0 10.04 Ave 16.66 48 28.2 1.41 4 7.1 0.29 9 128.0 11.85 +/- 0.43 4 0.9 0.03 1 0.7 0.04 2 13.0 2.61 Min 15.39 44 26.7 1.34 2 5.7 0.22 5 102.9 7.65 Max 17.20 55 30.2 1.45 6 8.6 0.38 12 153.5 16.93 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 LYS+ 76 - HB3 LEU 79 3.98 1 0.06 0.21 * Upper HB2 LEU 45 - HN GLY 49 4.14 6 0.10 0.35 + *++++ Upper HN ASP- 42 - HB2 ASP- 42 3.21 2 0.06 0.22 + * Upper HN ASP- 62 - HB3 ASN 65 3.83 3 0.12 0.31 * + + Upper HB2 TYR 87 - HN SER 88 3.36 5 0.09 0.38 ++ + + * Upper HA THR 68 - HA HIS 69 3.39 20 1.41 1.45 ++++++++++++++*+++++ Upper HA THR 68 - HN PHE 70 3.36 20 0.29 0.43 +++++++++++++*++++++ Upper HB2 HIS 69 - HN ARG+ 71 4.57 20 0.62 0.69 ++++*+++++++++++++++ Upper HA SER 63 - HB3 LEU 66 3.64 15 0.31 0.44 ++ +++++++ ++* +++ Upper HA SER 63 - HN LYS+ 67 3.89 7 0.16 0.41 + +++ * ++ Upper HA LYS+ 67 - HN PHE 70 3.58 18 0.31 0.44 +++ +++++++*++++++ + Upper HN CYS 56 - HB3 CYS 56 3.39 10 0.18 0.45 + + ++ ++++*+ Upper HA CYS 56 - HN ALA 57 3.27 1 0.06 0.21 * Upper HN CYS 56 - HA ALA 57 3.89 20 0.52 0.68 ++++++*+++++++++++++ Upper HA LEU 66 - HA HIS 69 3.83 20 0.71 0.94 ++++++++++++*+++++++ Upper HA LYS+ 73 - HN LYS+ 77 3.21 14 0.23 0.39 ++ + ++++* +++ +++ Upper HA LYS+ 73 - HN HIS 75 3.55 8 0.19 0.30 ++*+ ++ ++ Upper HN VAL 84 - HB VAL 84 3.39 1 0.05 0.37 * Upper HG LEU 45 - HA LEU 50 3.52 6 0.11 0.36 + +++*+ Upper HA ARG+ 78 - HD3 ARG+ 78 3.92 4 0.08 0.33 + + * + Upper HB2 LEU 45 - HD2 PRO 46 4.66 5 0.12 0.28 * + + + + Upper HB2 LEU 45 - HD3 PRO 46 4.66 13 0.17 0.22 + ++ ++ + ++++++* Upper HG LEU 66 - HN LYS+ 67 4.45 9 0.26 0.64 ++ ++*+ + ++ Upper HN ARG+ 52 - HG LEU 66 3.92 10 0.19 0.39 ++*++ + + ++ + Upper HA ARG+ 58 - HG LEU 79 4.04 13 0.25 0.45 +++++ + ++ ++ + *+ Upper HD3 ARG+ 58 - HG LEU 79 4.17 1 0.02 0.22 * Upper HB2 HIS 51 - HG LEU 66 4.45 6 0.16 0.35 + + *+ + + Upper HN ARG+ 52 - HD2 ARG+ 52 5.50 1 0.08 0.20 * Upper HN GLN 81 - HG3 GLN 81 4.17 1 0.05 0.28 * Upper HA ARG+ 94 - HN ALA 95 2.74 20 0.77 0.78 +++*++++++++++++++++ Upper HA SER 88 - HN GLN 89 2.93 18 0.37 0.72 +*+++++++ +++++ ++++ Upper HN SER 88 - HN GLN 89 3.79 11 0.19 0.40 + +++++ ++ *+ + Upper HN TYR 101 - HN VAL 102 3.64 20 0.42 0.45 ++++++++++++++++*+++ Upper HA GLU- 93 - HN ARG+ 94 2.83 20 0.69 0.69 ++++++++*+++++++++++ Upper HA PRO 86 - HN TYR 87 2.55 2 0.04 0.24 + * Upper HA HIS 51 - HN PHE 60 4.29 17 0.26 0.37 +++++ +* +++++ +++++ Upper HN ASN 65 - HB3 ASN 65 3.27 7 0.19 0.31 + * + + + + + Upper HA SER 63 - HN ASN 65 3.42 20 0.41 0.55 ++*+++++++++++++++++ Upper HN ILE 61 - HB ILE 61 3.21 4 0.06 0.31 * ++ + Upper HN PHE 60 - HN ILE 61 4.04 20 0.35 0.37 ++++++++++++++++*+++ Upper HN ALA 57 - HA ALA 57 2.71 6 0.19 0.23 + * + + ++ Upper HN CYS 56 - HN ALA 57 3.05 20 0.66 0.93 ++++++*+++++++++++++ Upper HA THR 68 - HN HIS 69 3.30 20 0.21 0.22 ++++++++++++*+++++++ Upper HN LEU 66 - HN HIS 69 4.07 17 0.25 0.31 +++++ +++ * ++++++++ Upper HN SER 72 - HN HIS 75 4.23 2 0.03 0.35 +* Upper HA ASN 65 - HN LYS+ 67 4.29 13 0.23 0.33 + *+++++++ + +++ Upper HN LEU 79 - HB3 LEU 79 3.11 7 0.13 0.37 ++ * ++ + + Upper HN LEU 50 - HB3 LEU 50 3.36 6 0.13 0.31 + ++++* Upper HN SER 72 - HN LYS+ 76 4.10 8 0.19 0.46 + +* ++ + + + Upper HN SER 72 - HB3 SER 72 3.17 3 0.10 0.22 +* + Upper HN SER 72 - HB2 SER 72 3.17 1 0.10 0.21 * Upper HN ARG+ 71 - HN SER 72 2.96 1 0.08 0.21 * Upper HN HIS 69 - HN ARG+ 71 3.86 18 0.27 0.33 ++++ *+++++++ ++++++ Upper HB2 CYS 56 - HN ARG+ 58 4.07 1 0.04 0.33 * Upper HA CYS 56 - HN ARG+ 58 3.73 20 1.05 1.18 +++++++++++++++++*++ Upper HN ARG+ 58 - HN TYR 59 3.79 20 0.75 0.79 +++++++*++++++++++++ Upper HN SER 83 - HN GLU- 85 3.92 3 0.09 0.39 *+ + Upper HA PRO 46 - HN GLY 48 3.89 1 0.02 0.43 * Upper HB2 LEU 45 - HN GLY 48 4.42 1 0.03 0.20 * Upper HN GLY 48 - HN LEU 50 3.86 19 0.49 0.60 ++++++++*++++++++++ Upper HN LEU 66 - HB3 LEU 66 3.27 20 0.26 0.29 ++++++++++++++++++*+ Upper HN ARG+ 52 - HN CYS 53 3.33 20 0.74 1.07 ++++++++*+++++++++++ Upper HN ARG+ 52 - HA TYR 59 3.86 18 0.27 0.49 +++ ++++*+++++++++ + Upper HN LEU 45 - HB3 LEU 45 3.48 1 0.05 0.39 * Upper HN TYR 59 - HB3 TYR 59 3.21 10 0.20 0.30 +++ +++ + + *+ Upper HB2 ARG+ 58 - HN TYR 59 3.67 9 0.19 0.29 + +++ + + * + + Upper HN ASP- 44 - HB2 ASP- 44 3.11 1 0.02 0.23 * Upper HN THR 68 - HN PHE 70 3.67 20 0.42 0.53 ++++++++++++++*+++++ Upper HA PRO 46 - HN GLY 49 4.17 1 0.02 0.35 * Upper HA PHE 60 - HN ASP- 62 4.14 16 0.25 0.41 + + ++++++++++++*+ Upper HA VAL 84 - HN GLU- 85 2.68 20 0.48 0.60 +++++*++++++++++++++ Upper HB VAL 84 - HN GLU- 85 3.52 19 0.38 0.65 +++++ ++*+++++++++++ Upper HA TYR 87 - HN SER 88 2.86 2 0.05 0.56 + * Upper HB3 TYR 87 - HN SER 88 3.36 3 0.06 0.28 * + + Upper HN HIS 51 - HN ARG+ 52 3.55 20 0.90 1.06 +*++++++++++++++++++ Upper HN LEU 79 - HN GLN 81 3.73 7 0.15 0.26 ++ + + +* + Upper HN ASP- 62 - HN SER 63 3.86 20 0.42 0.49 ++*+++++++++++++++++ Upper HB3 HIS 69 - HN ARG+ 71 4.57 2 0.17 0.24 * + Upper HG LEU 50 - HN HIS 51 4.97 1 0.06 0.20 * Upper HN GLN 81 - HG2 GLN 81 4.17 2 0.05 0.43 * + Upper HG LEU 79 - HN LYS+ 80 4.51 20 0.45 0.69 +++++++++++++*++++++ Upper HN LEU 79 - HG LEU 79 3.48 14 0.37 0.76 + +* + ++++ ++++ ++ Upper HN LYS+ 76 - HG3 LYS+ 76 4.10 1 0.04 0.35 * Upper HN ARG+ 52 - HG3 ARG+ 52 4.66 2 0.07 0.39 *+ Upper HN CYS 53 - HG LEU 66 4.72 9 0.24 0.62 ++ + + *+ +++ Upper HZ PHE 60 - HB3 HIS 69 5.50 8 0.15 0.39 *+ ++ + + + + Upper HA PHE 41 - QD PRO 43 4.40 20 0.46 0.56 +++++++*++++++++++++ Upper HB3 ARG+ 52 - HB2 TYR 59 7.09 4 0.15 0.26 * + + + Upper HA LEU 54 - QB LEU 66 3.68 20 0.93 1.15 ++++++++++++++++++*+ Upper HG LEU 54 - QB LEU 66 3.74 1 0.02 0.29 * Upper HN ALA 57 - QB LEU 82 6.38 1 0.06 0.20 * Upper HN ARG+ 58 - QG LYS+ 76 5.67 2 0.05 0.24 * + Upper HA THR 68 - QB HIS 69 4.64 20 0.47 0.50 ++++++++++++++++++*+ Upper QB HIS 69 - HZ PHE 70 5.45 1 0.04 0.21 * Upper QB HIS 69 - HN ARG+ 71 4.18 12 0.21 0.27 +++* + +++++++ Upper HB3 ASP- 74 - HB2 LYS+ 77 6.63 1 0.02 0.20 * Upper QG ARG+ 78 - HN LYS+ 80 4.55 4 0.13 0.60 + + + * Upper HN TYR 87 - QB GLU- 91 4.02 2 0.10 0.31 *+ Upper HA TYR 87 - QB GLU- 91 4.27 1 0.02 0.33 * Upper QB TYR 87 - HN SER 88 2.97 1 0.03 0.25 * Upper HN GLU- 90 - QG GLU- 93 4.67 3 0.11 0.30 + * + VdW HB3 LEU 45 - C GLY 48 2.40 6 0.08 0.28 + +++*+ VdW C PRO 46 - HN GLY 48 2.35 3 0.08 0.23 *+ + VdW O PRO 46 - C GLY 47 2.60 1 0.02 0.25 * VdW C GLY 48 - HN LEU 50 2.35 2 0.15 0.24 *+ VdW C ARG+ 52 - HD23 LEU 66 2.40 1 0.03 0.27 * VdW HA ARG+ 52 - O ARG+ 58 2.20 7 0.17 0.27 + +* + + + + VdW HA ARG+ 52 - HA TYR 59 2.00 1 0.12 0.25 * VdW O ARG+ 52 - HD11 LEU 66 2.20 2 0.04 0.24 + * VdW O ARG+ 52 - HD12 LEU 66 2.20 1 0.03 0.21 * VdW HN CYS 53 - SG CYS 53 2.55 1 0.03 0.27 * VdW N CYS 53 - O ARG+ 58 2.50 9 0.21 0.38 * ++++ + +++ VdW N CYS 53 - HD23 LEU 66 2.30 1 0.03 0.37 * VdW HA CYS 53 - CD2 LEU 66 2.40 1 0.05 0.21 * VdW HA CYS 53 - HG LEU 66 2.00 2 0.05 0.32 * + VdW HA CYS 53 - CD1 LEU 66 2.40 1 0.03 0.24 * VdW HA CYS 53 - HD13 LEU 66 2.00 1 0.01 0.22 * VdW HB2 CYS 53 - HB2 CYS 56 2.00 1 0.01 0.20 * VdW HB2 CYS 56 - HN ALA 57 1.95 1 0.02 0.21 * VdW HB3 CYS 56 - HN ALA 57 1.95 1 0.10 0.22 * VdW HB2 PHE 60 - HD11 LEU 66 2.00 1 0.02 0.24 * VdW HB2 PHE 60 - HD23 LEU 66 2.00 1 0.03 0.21 * VdW HB2 PHE 60 - HD22 LEU 66 2.00 2 0.06 0.25 * + VdW O ASP- 62 - HD13 LEU 66 2.20 1 0.01 0.22 * VdW O ASP- 62 - HD12 LEU 66 2.20 2 0.02 0.24 + * VdW HA SER 63 - HG LEU 66 2.00 7 0.10 0.37 ++ + * + + + VdW HA SER 63 - HD13 LEU 66 2.00 1 0.01 0.22 * VdW HA SER 63 - HD11 LEU 66 2.00 1 0.01 0.24 * VdW HA SER 63 - HD12 LEU 66 2.00 2 0.03 0.28 * + VdW HA SER 63 - HD23 LEU 66 2.00 1 0.01 0.25 * VdW HA SER 63 - HD21 LEU 66 2.00 3 0.05 0.26 + + * VdW HN LEU 66 - HG LEU 66 1.95 1 0.03 0.21 * VdW HN LEU 66 - HD13 LEU 66 1.95 1 0.01 0.23 * VdW HN LEU 66 - HD23 LEU 66 1.95 1 0.02 0.28 * VdW HN LEU 66 - HD21 LEU 66 1.95 2 0.02 0.26 * + VdW C HIS 69 - HN ARG+ 71 2.35 3 0.13 0.22 + * + VdW O LYS+ 73 - N LYS+ 77 2.50 7 0.16 0.25 ++ + + ++ * VdW C ARG+ 78 - HG3 ARG+ 78 2.40 1 0.04 0.22 * VdW O VAL 84 - CB GLU- 85 2.60 1 0.01 0.27 * Angle PSI ASP- 42 118.00 152.00 20 7.84 9.49 ++++++++++++++++*+++ Angle PSI ARG+ 52 129.00 163.00 14 9.67 16.93 +++++ + + +++++*+ Angle PHI CYS 53 265.00 307.00 12 6.33 10.59 + +++ + ++ *++++ Angle PSI LEU 54 313.00 343.00 1 1.64 5.35 * Angle PHI ALA 55 283.00 303.00 3 2.28 6.84 + + * Angle PHI ARG+ 58 210.00 254.00 18 7.31 10.32 +++ +++++++++++*++ + Angle PSI ARG+ 58 142.00 170.00 4 2.59 9.23 + *+ + Angle PHI TYR 59 206.00 254.00 2 1.99 6.66 * + Angle PSI PHE 60 142.00 176.00 11 5.12 8.23 + ++ ++++ + *+ + Angle PHI THR 64 280.00 300.00 11 5.13 7.09 + ++ * + + ++ +++ Angle PHI ASN 65 287.00 307.00 20 8.86 11.49 ++++++++++*+++++++++ Angle PHI LYS+ 67 285.00 305.00 4 2.58 5.99 * + + + Angle PHI THR 68 284.00 304.00 10 4.95 7.48 ++ ++ * + + + ++ Angle PSI THR 68 309.00 329.00 20 6.24 7.21 ++++++++++++++*+++++ Angle PHI ASP- 74 285.00 305.00 1 1.29 5.23 * Angle PHI HIS 75 286.00 306.00 13 5.25 6.87 ++ + ++++ ++++ +* Angle PSI LYS+ 76 310.00 330.00 6 2.84 9.02 + + + + * + Angle PHI LYS+ 77 285.00 305.00 7 4.94 11.32 + ++* + + + Angle PSI LEU 79 310.00 330.00 1 1.98 5.92 * Angle PSI LEU 82 319.00 341.00 1 1.36 6.86 * Angle PHI GLN 89 278.00 300.00 1 0.77 6.73 * 101 violated distance constraints. 38 violated van der Waals constraints. 21 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.34 +/- 0.39 A (0.84..2.52 A) Average heavy atom RMSD to mean : 1.94 +/- 0.39 A (1.43..2.97 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 1.46 1.56 1.91 1.38 1.58 1.88 2.68 2.03 2.02 1.59 1.89 0.87 1.42 1.43 1.35 1.54 1.48 1.26 2.29 0.91 2 2.20 0.81 1.74 1.88 1.77 1.63 2.93 1.96 1.71 1.90 1.37 1.28 1.96 2.02 1.97 1.55 1.25 1.68 1.97 1.03 3 2.37 1.53 1.57 2.15 2.16 1.48 3.12 1.84 1.68 2.06 1.19 1.58 2.06 2.20 2.15 1.53 1.57 1.76 1.49 1.14 4 2.65 2.41 2.41 2.63 2.81 0.96 3.70 0.78 0.81 2.73 1.48 2.13 2.68 2.67 2.66 1.22 1.80 2.40 1.07 1.56 5 2.25 2.73 3.04 3.37 1.17 2.33 2.20 2.64 2.58 1.29 2.56 1.07 1.00 0.61 0.76 1.81 1.35 1.37 2.86 1.22 6 2.38 2.94 3.33 3.61 2.24 2.57 2.05 2.79 2.70 1.16 2.49 1.32 1.45 1.38 1.47 2.29 1.72 1.40 3.06 1.44 7 2.83 2.42 2.19 2.00 3.13 3.72 3.52 0.88 1.19 2.40 1.70 1.91 2.28 2.32 2.28 0.91 1.40 2.10 1.22 1.32 8 3.35 3.58 3.99 4.40 2.76 3.04 4.36 3.73 3.67 1.82 3.55 2.47 2.15 2.25 2.32 3.29 2.95 2.02 3.80 2.51 9 2.74 2.70 2.59 1.79 3.31 3.50 1.81 4.56 0.86 2.72 1.60 2.21 2.73 2.66 2.68 1.24 1.84 2.45 1.31 1.63 10 2.85 2.43 2.70 1.79 3.45 3.66 2.26 4.46 1.85 2.79 1.21 2.14 2.80 2.69 2.74 1.25 1.77 2.52 1.26 1.60 11 2.33 2.72 2.98 3.51 2.21 2.24 3.29 2.58 3.48 3.71 2.61 1.38 1.05 1.19 1.29 2.17 1.79 0.72 2.86 1.34 12 2.74 2.32 2.14 2.31 3.46 3.37 2.55 4.47 2.43 2.29 3.41 2.07 2.73 2.68 2.73 1.75 2.00 2.36 1.56 1.59 13 1.81 2.13 2.67 3.07 1.75 2.31 2.89 2.87 3.05 2.94 2.18 3.17 1.32 1.16 1.08 1.54 1.12 1.21 2.44 0.83 14 2.36 2.80 3.03 3.47 1.88 2.59 3.25 2.81 3.60 3.75 2.18 3.60 2.16 0.86 0.74 1.92 1.59 1.00 2.81 1.30 15 2.20 2.70 3.09 3.26 1.36 2.44 3.19 2.75 3.41 3.39 2.12 3.54 1.81 1.75 0.61 1.83 1.42 1.30 2.83 1.27 16 2.27 2.73 2.99 3.48 1.37 2.68 3.01 2.83 3.34 3.52 2.10 3.62 1.74 1.72 1.47 1.83 1.40 1.32 2.90 1.29 17 2.53 2.10 2.45 2.25 2.66 3.41 2.13 3.90 2.38 2.12 2.91 2.82 2.26 2.76 2.63 2.57 0.98 1.89 1.47 1.01 18 2.42 2.16 2.56 2.70 2.30 2.64 2.55 3.42 2.73 2.63 2.50 3.05 1.86 2.40 2.33 2.18 1.85 1.68 2.11 0.90 19 2.31 2.63 2.95 3.29 2.11 2.68 3.12 2.46 3.39 3.48 1.89 3.57 2.04 1.96 2.02 1.90 2.63 2.53 2.52 1.09 20 3.56 2.83 2.53 1.94 3.79 4.33 2.11 4.76 2.44 2.22 3.97 2.77 3.59 3.85 3.64 3.82 2.52 3.11 3.73 1.80 mean 1.54 1.53 1.83 2.05 1.72 2.25 1.97 2.94 2.15 2.18 1.92 2.28 1.43 1.92 1.71 1.75 1.62 1.52 1.80 2.59 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.66 +/- 0.41 A (0.87..2.68 A) (heavy): 2.54 +/- 0.41 A (1.81..3.56 A) Structure 2 (bb ): 1.73 +/- 0.43 A (0.81..2.93 A) (heavy): 2.53 +/- 0.43 A (1.53..3.58 A) Structure 3 (bb ): 1.79 +/- 0.49 A (0.81..3.12 A) (heavy): 2.71 +/- 0.52 A (1.53..3.99 A) Structure 4 (bb ): 1.99 +/- 0.82 A (0.78..3.70 A) (heavy): 2.83 +/- 0.74 A (1.79..4.40 A) Structure 5 (bb ): 1.77 +/- 0.71 A (0.61..2.86 A) (heavy): 2.59 +/- 0.73 A (1.36..3.79 A) Structure 6 (bb ): 1.97 +/- 0.62 A (1.16..3.06 A) (heavy): 3.01 +/- 0.61 A (2.24..4.33 A) Structure 7 (bb ): 1.84 +/- 0.68 A (0.88..3.52 A) (heavy): 2.78 +/- 0.65 A (1.81..4.36 A) Structure 8 (bb ): 2.85 +/- 0.68 A (1.82..3.80 A) (heavy): 3.55 +/- 0.78 A (2.46..4.76 A) Structure 9 (bb ): 2.05 +/- 0.80 A (0.78..3.73 A) (heavy): 2.90 +/- 0.72 A (1.79..4.56 A) Structure 10 (bb ): 2.02 +/- 0.80 A (0.81..3.67 A) (heavy): 2.92 +/- 0.75 A (1.79..4.46 A) Structure 11 (bb ): 1.87 +/- 0.68 A (0.72..2.86 A) (heavy): 2.75 +/- 0.64 A (1.89..3.97 A) Structure 12 (bb ): 2.08 +/- 0.64 A (1.19..3.55 A) (heavy): 3.03 +/- 0.62 A (2.14..4.47 A) Structure 13 (bb ): 1.59 +/- 0.51 A (0.87..2.47 A) (heavy): 2.44 +/- 0.57 A (1.74..3.59 A) Structure 14 (bb ): 1.82 +/- 0.72 A (0.74..2.81 A) (heavy): 2.73 +/- 0.70 A (1.72..3.85 A) Structure 15 (bb ): 1.80 +/- 0.75 A (0.61..2.83 A) (heavy): 2.58 +/- 0.72 A (1.36..3.64 A) Structure 16 (bb ): 1.81 +/- 0.75 A (0.61..2.90 A) (heavy): 2.60 +/- 0.76 A (1.37..3.82 A) Structure 17 (bb ): 1.68 +/- 0.54 A (0.91..3.29 A) (heavy): 2.57 +/- 0.48 A (1.85..3.90 A) Structure 18 (bb ): 1.64 +/- 0.43 A (0.98..2.95 A) (heavy): 2.52 +/- 0.39 A (1.85..3.42 A) Structure 19 (bb ): 1.73 +/- 0.55 A (0.72..2.52 A) (heavy): 2.67 +/- 0.61 A (1.89..3.73 A) Structure 20 (bb ): 2.20 +/- 0.78 A (1.07..3.80 A) (heavy): 3.24 +/- 0.81 A (1.94..4.76 A) Mean structure (bb ): 1.34 +/- 0.39 A (0.83..2.51 A) (heavy): 1.93 +/- 0.38 A (1.43..2.94 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 10.54 10.69 0.00 0.00 37 PRO : 9.60 9.91 0.94 1.74 38 ASN : 7.99 8.50 0.99 2.73 39 ALA : 6.05 6.05 0.97 1.50 40 GLU- : 4.45 5.08 0.53 1.83 41 PHE : 3.25 4.46 0.28 2.25 42 ASP- : 1.95 2.87 0.25 1.47 43 PRO : 1.49 1.91 0.33 0.67 44 ASP- : 1.55 2.22 0.29 0.81 45 LEU : 1.18 1.31 0.13 0.45 46 PRO : 1.32 1.35 0.09 0.16 47 GLY : 1.54 1.67 0.09 0.21 48 GLY : 1.43 1.56 0.18 0.43 49 GLY : 1.16 1.21 0.17 0.38 50 LEU : 1.05 1.16 0.11 0.54 51 HIS : 0.80 1.18 0.09 0.78 52 ARG+ : 0.65 1.30 0.06 0.96 53 CYS : 0.60 0.88 0.03 0.59 54 LEU : 0.54 0.80 0.06 0.61 55 ALA : 0.70 0.81 0.09 0.19 56 CYS : 0.84 1.12 0.12 0.59 57 ALA : 0.85 0.92 0.08 0.12 58 ARG+ : 0.75 2.48 0.06 2.02 59 TYR : 0.86 1.64 0.07 1.37 60 PHE : 0.89 1.20 0.04 0.81 61 ILE : 0.99 1.24 0.05 0.59 62 ASP- : 0.87 1.43 0.15 1.16 63 SER : 0.86 1.03 0.06 0.39 64 THR : 0.86 1.00 0.03 0.18 65 ASN : 0.67 0.86 0.04 0.39 66 LEU : 0.54 0.99 0.04 0.65 67 LYS+ : 0.59 1.43 0.03 1.06 68 THR : 0.56 0.68 0.03 0.11 69 HIS : 0.45 0.82 0.03 0.44 70 PHE : 0.46 1.03 0.05 0.89 71 ARG+ : 0.71 1.90 0.12 1.74 72 SER : 0.86 1.14 0.26 0.49 73 LYS+ : 0.75 1.46 0.07 0.95 74 ASP- : 0.79 1.17 0.04 0.60 75 HIS : 0.76 1.29 0.04 0.68 76 LYS+ : 0.66 1.64 0.05 1.45 77 LYS+ : 0.79 1.33 0.06 0.89 78 ARG+ : 0.85 2.26 0.07 2.25 79 LEU : 0.99 1.46 0.07 0.66 80 LYS+ : 1.36 2.15 0.09 1.31 81 GLN : 1.38 2.07 0.07 1.50 82 LEU : 1.32 1.54 0.15 0.71 83 SER : 1.74 2.17 0.75 1.58 84 VAL : 3.14 3.69 0.63 1.17 85 GLU- : 3.99 4.85 0.50 1.80 86 PRO : 4.95 5.26 0.43 0.86 87 TYR : 4.75 6.25 0.44 2.59 88 SER : 4.04 4.31 0.74 1.39 89 GLN : 3.66 4.36 0.50 1.75 90 GLU- : 4.76 5.65 0.43 1.47 91 GLU- : 5.04 5.74 0.40 1.74 92 ALA : 4.82 4.91 0.26 0.43 93 GLU- : 4.29 4.83 0.30 1.13 94 ARG+ : 5.12 6.32 0.32 1.79 95 ALA : 5.14 5.26 0.32 0.44 96 ALA : 4.35 4.37 0.42 0.59 97 GLY : 5.34 5.51 0.89 1.12 98 MET : 7.07 8.31 0.98 2.36 99 GLY : 7.24 7.40 0.87 1.17 100 SER : 7.08 7.47 0.59 1.15 101 TYR : 7.29 7.93 0.53 3.27 102 VAL : 8.84 9.39 0.00 0.00