Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.24 35 18.7 0.87 1 7.1 0.21 9 189.1 10.28 2 9.32 38 19.7 0.87 3 7.9 0.27 11 187.1 11.72 3 9.36 42 20.8 0.86 2 7.5 0.21 10 186.2 10.67 4 9.43 37 20.4 0.87 2 8.1 0.31 9 178.2 11.20 5 9.70 42 20.6 0.86 2 8.6 0.24 10 201.3 10.42 6 9.86 43 21.4 0.87 0 7.3 0.19 14 203.6 9.85 7 10.07 41 20.6 0.86 2 8.1 0.22 14 206.0 11.67 8 10.15 43 20.8 0.87 2 8.9 0.20 12 221.5 12.17 9 10.19 42 21.5 0.87 4 9.8 0.25 15 199.2 10.46 10 10.20 38 20.4 0.87 2 8.2 0.24 16 214.2 10.52 11 10.25 36 21.8 0.87 2 7.9 0.25 14 197.1 11.05 12 10.26 33 19.3 0.87 6 8.5 0.47 14 190.5 12.89 13 10.31 41 21.5 0.86 2 9.7 0.23 11 219.7 12.84 14 10.32 39 21.1 0.87 2 9.9 0.30 11 208.9 12.68 15 10.34 42 21.5 0.87 2 9.2 0.27 15 202.8 11.90 16 10.36 39 20.6 0.87 3 9.2 0.24 11 206.6 13.14 17 10.38 41 21.9 0.87 2 8.0 0.26 8 174.3 10.38 18 10.44 42 21.7 0.87 5 8.4 0.27 13 192.7 12.48 19 10.46 45 22.5 0.87 2 7.6 0.21 10 197.8 13.46 20 10.53 39 22.4 0.86 1 8.4 0.21 11 198.7 11.42 Ave 10.01 40 21.0 0.87 2 8.4 0.25 12 198.8 11.56 +/- 0.54 3 1.0 0.00 1 0.8 0.06 2 12.2 1.07 Min 8.24 33 18.7 0.86 0 7.1 0.19 8 174.3 9.85 Max 10.53 45 22.5 0.87 6 9.9 0.47 16 221.5 13.46 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 HB VAL 7 - HN GLN 8 3.36 2 0.03 0.27 + * Upper HB3 PHE 9 - HN MET 10 3.67 2 0.07 0.25 * + Upper HB2 PHE 9 - HN MET 10 3.67 3 0.14 0.30 +* + Upper HA SER 15 - HN LYS+ 17 3.58 20 0.38 0.43 *+++++++++++++++++++ Upper HA GLU- 30 - HN TYR 31 3.21 17 0.24 0.30 +++ +++++ ++++ +*+++ Upper HB3 TYR 86 - HN ASP- 87 4.20 7 0.12 0.35 *+ + + +++ Upper HB2 LYS+ 56 - HN ARG+ 57 3.86 1 0.11 0.31 * Upper HN LYS+ 60 - HB2 LYS+ 60 3.27 4 0.07 0.30 +* + + Upper HN ASN 75 - HB2 ASN 75 3.55 1 0.01 0.24 * Upper HB2 LEU 76 - HN GLU- 77 4.23 14 0.22 0.29 +++ +*+ ++ + +++ ++ Upper HB3 GLU- 77 - HN ASP- 78 3.55 1 0.02 0.29 * Upper HB VAL 7 - HE ARG+ 90 5.22 8 0.17 0.41 ++ ++ * + ++ Upper HN LYS+ 17 - HG2 LYS+ 17 4.66 7 0.15 0.22 +++ + + + * Upper HN LEU 82 - HG LEU 82 4.38 3 0.06 0.25 ++ * Upper QG1 VAL 7 - HE ARG+ 90 5.23 1 0.04 0.26 * Upper HN ARG+ 53 - QG2 THR 64 5.47 1 0.06 0.22 * Upper QG1 VAL 7 - HG3 ARG+ 88 8.25 2 0.05 0.24 + * Upper HA GLU- 6 - HN VAL 7 2.74 1 0.03 0.68 * Upper HN VAL 7 - HN GLN 8 4.04 10 0.21 0.45 +++++*++ ++ Upper HN VAL 7 - HN TYR 86 3.83 8 0.19 0.60 + +++* + ++ Upper HN GLN 8 - HN TYR 86 4.35 16 0.33 0.64 + ++++*++++++++++ Upper HN PHE 9 - HN ILE 85 4.29 16 0.25 0.37 ++ ++++++++*+ ++++ Upper HN PHE 13 - HN ILE 14 4.20 20 0.44 0.45 ++++++++*+++++++++++ Upper HN ILE 14 - HN LYS+ 17 3.95 19 0.28 0.46 +*++++++++++++++ +++ Upper HN SER 15 - HN SER 18 4.48 4 0.17 0.24 + + + * Upper HN ILE 14 - HN SER 15 4.01 4 0.13 0.42 + + +* Upper HB ILE 14 - HN SER 15 4.26 2 0.08 0.23 + * Upper HN ASP- 41 - HN LEU 42 3.98 6 0.19 0.27 + + + + * + Upper HN VAL 40 - HN ASP- 41 3.98 20 0.27 0.29 ++++++++++++++++++*+ Upper HN GLU- 16 - HN SER 19 4.32 12 0.22 0.30 +++ + +++ + +++* Upper HA LYS+ 17 - HN LYS+ 20 3.92 5 0.19 0.46 + + +* + Upper HA SER 19 - HN SER 21 4.07 20 0.68 0.77 ++++++++++++++++*+++ Upper HN SER 21 - HA GLU- 68 3.73 20 0.38 0.62 ++++++++++*+++++++++ Upper HB2 LYS+ 20 - HN SER 21 3.67 20 0.57 0.67 ++++++++++*+++++++++ Upper HB3 LYS+ 20 - HN SER 21 3.67 20 0.57 0.64 +++++++++++*++++++++ Upper HN LEU 22 - HA PHE 62 4.48 3 0.14 0.35 + + * Upper HN LEU 22 - HA THR 64 4.14 20 0.52 0.75 ++++++++++++++*+++++ Upper HN ILE 24 - HN PHE 62 4.10 3 0.16 0.33 + + * Upper HB3 PRO 25 - HN PHE 28 4.35 1 0.09 0.21 * Upper HA PRO 35 - HN PHE 36 3.24 15 0.22 0.28 + ++++++ +++++ + +* Upper HN PHE 36 - HB2 PHE 36 3.36 1 0.03 0.23 * Upper HN ILE 38 - HB ILE 38 3.14 2 0.06 0.40 * + Upper HB ILE 38 - HN THR 39 3.42 1 0.03 0.35 * Upper HN LEU 43 - HN ASP- 44 4.20 10 0.22 0.27 + + + + + ++*++ Upper HB2 LEU 42 - HN LEU 43 4.07 6 0.17 0.29 +* + + + + Upper HB3 LEU 42 - HN LEU 43 4.07 2 0.03 0.23 * + Upper HN ASP- 44 - HN VAL 94 3.95 14 0.26 0.38 +++ + ++ +++ +++ *+ Upper HN SER 46 - HN ARG+ 48 3.55 6 0.16 0.37 ++ + * + + Upper HN ARG+ 48 - HN SER 49 3.73 20 0.87 0.87 ++++++++*+++++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.64 2 0.11 0.39 + * Upper HN TRP 50 - HN THR 51 3.95 20 0.28 0.32 ++*+++++++++++++++++ Upper HB2 TRP 50 - HN THR 51 4.07 4 0.12 0.32 + + + * Upper HN MET 54 - HN LYS+ 55 4.17 2 0.13 0.22 * + Upper HN LYS+ 55 - HA THR 64 3.98 20 0.40 0.53 +++++++++++++++++*++ Upper HN LYS+ 56 - HN ARG+ 57 3.76 20 0.46 0.52 +++++++++++++++*++++ Upper HN ARG+ 57 - HN LYS+ 60 4.20 12 0.20 0.29 +++ ++ + ++ *+++ Upper HA1 GLY 58 - HN LYS+ 60 4.14 10 0.19 0.32 + + ++ + +++ + * Upper HA2 GLY 58 - HN LYS+ 60 4.14 3 0.08 0.52 * + + Upper HN LYS+ 60 - HB3 LYS+ 60 3.27 2 0.05 0.26 + * Upper HN LYS+ 60 - HN VAL 61 3.86 20 0.54 0.65 +++++++++++*++++++++ Upper HA ARG+ 53 - HN THR 64 3.95 20 0.40 0.55 ++*+++++++++++++++++ Upper HN ASN 69 - HN LYS+ 72 4.29 10 0.18 0.28 ++ + *+++ + ++ Upper HA ASN 75 - HN LEU 76 3.30 20 0.35 0.36 +++++++++*++++++++++ Upper HN ASN 75 - HN LEU 76 3.27 20 0.31 0.35 +++++*++++++++++++++ Upper HN ASN 74 - HN LEU 76 4.04 12 0.21 0.31 + + * ++ ++ +++++ Upper HA GLU- 68 - HN PHE 70 4.51 1 0.13 0.22 * Upper HN ASN 75 - HB3 ASN 75 3.55 20 0.31 0.51 +++++*++++++++++++++ Upper HB3 LEU 76 - HN GLU- 77 4.23 19 0.25 0.29 +++++++*+++ ++++++++ Upper HN ILE 14 - HN ASP- 78 3.92 20 0.53 0.70 ++++++*+++++++++++++ Upper HN LEU 82 - HN GLN 83 4.20 13 0.22 0.31 + +++*++ ++ + +++ Upper HN PHE 13 - HN TYR 81 4.14 19 0.31 0.44 ++*++++++++++++ ++++ Upper HB2 LEU 82 - HN GLN 83 4.23 3 0.07 0.30 + * + Upper HN TYR 86 - HN ASP- 87 4.04 20 0.42 0.53 +++++++++++++++*++++ Upper HB2 TYR 86 - HN ASP- 87 4.20 2 0.04 0.37 + * Upper HN ASP- 89 - HN THR 91 3.70 1 0.08 0.21 * Upper HN ASP- 89 - HB3 ASP- 89 3.24 10 0.20 0.53 + +++ +++ ++ * Upper HN ASP- 89 - HN ARG+ 90 3.58 10 0.23 0.79 ++ ++ ++++ *+ Upper HB2 ASP- 89 - HN ARG+ 90 3.52 1 0.02 0.33 * Upper HB3 ASP- 89 - HN THR 91 3.83 1 0.07 0.20 * Upper HN TYR 93 - HN VAL 94 4.10 14 0.23 0.35 ++++*++++ ++++ + Upper HN VAL 94 - HN ILE 95 4.32 5 0.14 0.24 ++ + * + Upper HB ILE 85 - HN TYR 93 4.35 2 0.05 0.42 + * Upper HE1 TRP 50 - HN ASP- 73 5.22 1 0.11 0.33 * Upper HN TRP 50 - HD1 TRP 50 5.28 1 0.11 0.26 * Upper QE PHE 9 - QB LEU 82 8.50 1 0.02 0.24 * Upper QE TYR 31 - QD ARG+ 88 7.71 1 0.02 0.22 * Upper QB GLU- 77 - HN LYS+ 80 4.98 7 0.20 0.41 + + ++ *++ Upper QB PHE 92 - HN VAL 94 4.55 8 0.20 0.32 +++ +* ++ + VdW C GLU- 6 - HG12 VAL 7 2.40 1 0.02 0.23 * VdW HB3 GLU- 6 - HA TYR 86 2.00 1 0.02 0.31 * VdW HN VAL 7 - HA TYR 86 1.95 3 0.06 0.30 + * + VdW HN VAL 7 - HD2 TYR 86 1.95 1 0.02 0.21 * VdW C VAL 7 - HB3 TYR 86 2.40 1 0.03 0.22 * VdW O VAL 7 - HB3 TYR 86 2.20 1 0.03 0.26 * VdW O PHE 13 - HA ASP- 78 2.20 1 0.15 0.20 * VdW C LYS+ 17 - HN SER 19 2.35 3 0.18 0.22 + * + VdW O LYS+ 17 - O SER 21 2.40 8 0.20 0.27 + + +++ ++* VdW HA SER 18 - O SER 21 2.20 1 0.10 0.21 * VdW HN LYS+ 20 - HN SER 21 1.90 5 0.18 0.24 ++ + + * VdW O LEU 22 - N LEU 63 2.50 1 0.10 0.20 * VdW HA PHE 32 - HD1 PHE 32 2.00 3 0.04 0.24 + * + VdW HB2 PRO 35 - HN PHE 36 1.95 3 0.07 0.27 + * + VdW HG12 ILE 38 - N THR 39 2.30 1 0.02 0.26 * VdW O THR 51 - HZ PHE 70 2.20 1 0.01 0.23 * VdW C VAL 71 - HG11 VAL 71 2.40 2 0.04 0.27 * + VdW O VAL 71 - C ASN 75 2.60 1 0.09 0.22 * VdW HN TYR 86 - CD1 TYR 86 2.30 1 0.02 0.39 * VdW HD1 TYR 86 - O TYR 86 2.20 1 0.03 0.47 * VdW CB ASP- 89 - HN ARG+ 90 2.35 7 0.13 0.21 + + *++ + + Angle PHI VAL 7 213.00 271.00 2 2.18 7.89 * + Angle PSI VAL 7 141.00 161.00 14 5.72 9.66 ++ ++ +*++ + +++++ Angle PHI GLN 8 224.00 260.00 6 3.36 7.85 + +*++ + Angle PSI GLN 8 146.00 172.00 2 1.05 5.70 * + Angle PHI MET 10 222.00 256.00 2 2.63 6.99 + * Angle PSI PHE 13 119.00 139.00 4 3.11 5.78 +*+ + Angle PHI ILE 14 232.00 270.00 16 6.55 9.38 +++ ++*+++ ++++ ++ + Angle PHI LYS+ 17 250.00 290.00 16 5.64 8.43 ++++++++ + + +*++++ Angle PSI LYS+ 17 320.00 0.00 14 5.39 7.13 + + ++*++++++ ++ + Angle PHI SER 19 286.00 306.00 2 2.53 6.27 * + Angle PHI SER 21 200.00 268.00 3 3.25 8.26 * + + Angle PSI SER 21 142.00 168.00 7 4.37 7.26 + ++ + * ++ Angle PHI PHE 28 272.00 306.00 1 1.43 5.32 * Angle PHI PHE 36 224.00 290.00 3 1.08 6.26 + * + Angle PSI VAL 40 140.00 162.00 3 3.90 5.93 + * + Angle PHI ASP- 41 218.00 250.00 1 3.35 5.72 * Angle PSI ARG+ 48 137.00 157.00 1 3.53 5.62 * Angle PHI VAL 52 235.00 257.00 1 0.40 6.30 * Angle PSI ARG+ 53 121.00 153.00 1 3.19 5.84 * Angle PHI LYS+ 55 208.00 238.00 7 4.78 7.05 ++ + ++ * + Angle PSI GLU- 59 320.00 2.00 7 4.10 6.24 *+ + +++ + Angle PHI LYS+ 60 191.00 245.00 3 1.12 6.82 * + + Angle PHI LEU 63 258.00 278.00 9 4.46 6.90 +* + +++ ++ + Angle PHI VAL 71 289.00 309.00 2 3.94 5.75 + * Angle PSI ASP- 73 321.00 341.00 20 7.70 11.18 ++++++*+++++++++++++ Angle PHI ASN 74 255.00 275.00 20 7.87 9.45 ++++++*+++++++++++++ Angle PHI LEU 76 50.00 70.00 20 11.06 12.84 ++++++++++++*+++++++ Angle PSI LEU 76 7.00 49.00 1 1.24 5.91 * Angle PHI GLU- 77 217.00 253.00 1 1.83 5.21 * Angle PSI GLU- 77 150.00 170.00 4 2.83 7.83 + *++ Angle PHI ASP- 78 273.00 307.00 20 9.42 13.46 ++++++++++++++++++*+ Angle PSI LYS+ 80 135.00 163.00 1 2.46 5.33 * Angle PSI PHE 84 118.00 138.00 2 1.26 6.62 * + Angle PHI ILE 85 234.00 262.00 1 1.60 9.52 * Angle PSI ILE 85 116.00 136.00 5 2.14 6.70 + + + *+ Angle PHI TYR 86 233.00 253.00 8 4.15 12.89 + + +*++ ++ Angle PSI TYR 86 125.00 157.00 1 1.58 5.03 * Angle PHI ARG+ 90 224.00 264.00 4 2.37 9.32 + + + * Angle PSI THR 91 118.00 140.00 1 0.84 5.08 * Angle PHI VAL 94 223.00 261.00 2 3.33 7.42 * + 88 violated distance constraints. 21 violated van der Waals constraints. 40 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.64 +/- 0.09 A (0.47..0.79 A) Average heavy atom RMSD to mean : 1.36 +/- 0.15 A (1.10..1.62 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 8..97.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.60 0.68 1.12 0.56 0.82 0.54 0.67 0.96 0.95 0.91 0.98 0.94 1.04 0.71 0.94 0.98 0.84 1.22 0.85 0.56 2 1.52 0.89 1.10 0.80 0.85 0.74 0.93 0.94 1.01 0.96 1.01 0.89 1.08 0.77 0.94 1.17 0.95 1.17 0.96 0.66 3 1.84 1.76 0.88 0.69 0.80 0.48 0.70 0.77 0.85 0.95 0.77 0.91 0.86 0.84 0.92 0.71 0.72 1.07 0.84 0.47 4 2.39 2.18 1.90 1.15 1.08 0.97 1.20 0.91 0.92 1.16 0.77 0.79 0.73 1.09 0.90 1.16 0.89 0.94 1.25 0.75 5 1.63 1.59 1.49 2.16 0.94 0.64 0.70 0.93 1.13 0.88 0.99 1.06 1.14 0.75 0.99 0.88 0.84 1.21 0.82 0.62 6 1.79 1.72 1.80 2.35 1.84 0.85 0.95 1.08 0.83 0.96 0.98 0.86 0.97 0.97 1.05 0.97 1.02 1.03 0.92 0.66 7 1.75 1.65 1.44 2.09 1.42 1.76 0.61 0.89 0.78 0.95 0.80 0.84 0.90 0.82 0.87 0.89 0.79 1.11 0.84 0.47 8 1.79 1.77 1.73 2.32 1.54 1.96 1.50 1.03 0.96 1.04 0.90 0.99 0.95 0.99 0.98 0.88 0.84 1.09 0.75 0.62 9 2.03 1.82 1.85 2.20 1.75 1.86 1.79 2.00 1.05 1.09 0.89 1.19 1.04 0.83 1.02 1.11 0.70 1.17 1.06 0.72 10 1.89 1.84 1.88 2.36 2.07 1.65 1.88 2.12 1.97 1.14 0.79 0.82 0.76 1.12 0.90 1.04 0.94 1.02 1.10 0.68 11 2.11 1.90 1.98 2.20 1.93 2.09 1.70 1.96 2.15 2.32 1.01 1.00 1.13 0.82 0.89 1.00 0.87 1.03 0.83 0.71 12 1.87 1.87 1.74 1.94 1.96 1.96 1.87 2.03 1.94 1.97 1.96 0.85 0.78 0.94 0.80 1.04 0.71 0.79 1.00 0.58 13 2.42 2.11 2.16 1.67 2.29 2.24 2.21 2.35 2.27 2.35 2.21 1.98 0.71 1.06 0.73 1.04 0.96 0.77 1.00 0.63 14 2.25 2.20 2.26 1.86 2.35 2.32 2.12 2.19 2.18 2.11 2.25 1.99 1.80 1.13 0.82 1.07 0.91 0.86 1.04 0.67 15 1.87 1.58 1.78 2.28 1.60 1.93 1.66 1.72 1.85 2.19 1.73 2.10 2.38 2.46 0.93 1.12 0.80 1.20 0.81 0.65 16 2.19 1.97 1.94 1.57 2.00 2.23 1.96 2.03 2.22 2.18 2.00 1.89 1.70 1.78 2.05 1.05 0.69 0.80 0.96 0.61 17 2.00 2.01 1.55 2.11 1.58 1.97 1.65 1.72 2.06 2.15 1.95 2.04 2.29 2.40 1.86 2.04 0.93 1.13 0.93 0.75 18 2.12 1.83 1.79 1.97 1.81 2.30 1.85 1.91 2.07 2.25 1.74 1.94 2.22 2.28 1.72 1.67 1.91 0.96 0.96 0.54 19 2.54 2.30 2.29 1.76 2.25 2.30 2.19 2.33 2.19 2.39 2.10 2.04 1.68 1.98 2.44 1.78 2.27 2.17 1.08 0.79 20 1.89 1.79 1.52 2.22 1.49 1.82 1.53 1.61 1.96 2.07 1.63 1.93 2.24 2.31 1.59 1.99 1.56 1.87 2.21 0.67 mean 1.40 1.21 1.16 1.51 1.17 1.39 1.10 1.31 1.40 1.51 1.39 1.31 1.58 1.61 1.33 1.34 1.34 1.36 1.62 1.21 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.86 +/- 0.19 A (0.54..1.22 A) (heavy): 2.00 +/- 0.27 A (1.52..2.54 A) Structure 2 (bb ): 0.94 +/- 0.15 A (0.60..1.17 A) (heavy): 1.86 +/- 0.22 A (1.52..2.30 A) Structure 3 (bb ): 0.81 +/- 0.13 A (0.48..1.07 A) (heavy): 1.83 +/- 0.24 A (1.44..2.29 A) Structure 4 (bb ): 1.00 +/- 0.15 A (0.73..1.25 A) (heavy): 2.08 +/- 0.24 A (1.57..2.39 A) Structure 5 (bb ): 0.90 +/- 0.19 A (0.56..1.21 A) (heavy): 1.83 +/- 0.30 A (1.42..2.35 A) Structure 6 (bb ): 0.94 +/- 0.09 A (0.80..1.08 A) (heavy): 1.99 +/- 0.23 A (1.65..2.35 A) Structure 7 (bb ): 0.81 +/- 0.15 A (0.48..1.11 A) (heavy): 1.79 +/- 0.24 A (1.42..2.21 A) Structure 8 (bb ): 0.90 +/- 0.16 A (0.61..1.20 A) (heavy): 1.93 +/- 0.26 A (1.50..2.35 A) Structure 9 (bb ): 0.98 +/- 0.13 A (0.70..1.19 A) (heavy): 2.01 +/- 0.16 A (1.75..2.27 A) Structure 10 (bb ): 0.95 +/- 0.12 A (0.76..1.14 A) (heavy): 2.09 +/- 0.20 A (1.65..2.39 A) Structure 11 (bb ): 0.98 +/- 0.10 A (0.82..1.16 A) (heavy): 2.00 +/- 0.20 A (1.63..2.32 A) Structure 12 (bb ): 0.88 +/- 0.11 A (0.71..1.04 A) (heavy): 1.95 +/- 0.08 A (1.74..2.10 A) Structure 13 (bb ): 0.92 +/- 0.13 A (0.71..1.19 A) (heavy): 2.14 +/- 0.25 A (1.67..2.42 A) Structure 14 (bb ): 0.94 +/- 0.14 A (0.71..1.14 A) (heavy): 2.16 +/- 0.20 A (1.78..2.46 A) Structure 15 (bb ): 0.93 +/- 0.15 A (0.71..1.20 A) (heavy): 1.94 +/- 0.29 A (1.58..2.46 A) Structure 16 (bb ): 0.90 +/- 0.10 A (0.69..1.05 A) (heavy): 1.96 +/- 0.19 A (1.57..2.23 A) Structure 17 (bb ): 1.01 +/- 0.12 A (0.71..1.17 A) (heavy): 1.95 +/- 0.25 A (1.55..2.40 A) Structure 18 (bb ): 0.86 +/- 0.10 A (0.69..1.02 A) (heavy): 1.97 +/- 0.20 A (1.67..2.30 A) Structure 19 (bb ): 1.04 +/- 0.15 A (0.77..1.22 A) (heavy): 2.17 +/- 0.23 A (1.68..2.54 A) Structure 20 (bb ): 0.95 +/- 0.12 A (0.75..1.25 A) (heavy): 1.85 +/- 0.27 A (1.49..2.31 A) Mean structure (bb ): 0.64 +/- 0.09 A (0.47..0.79 A) (heavy): 1.36 +/- 0.15 A (1.10..1.62 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 8.35 8.63 0.00 0.00 2 ALA : 7.34 7.34 0.90 1.51 3 ASP- : 6.36 7.04 0.97 2.71 4 THR : 5.40 6.02 1.22 2.37 5 GLY : 3.95 3.80 0.66 0.91 6 GLU- : 2.30 2.86 0.52 1.58 7 VAL : 1.34 1.56 0.12 0.37 8 GLN : 0.69 1.21 0.14 1.18 9 PHE : 0.58 1.69 0.16 1.42 10 MET : 0.52 1.12 0.05 0.97 11 LYS+ : 0.43 1.02 0.04 0.95 12 PRO : 0.36 0.39 0.03 0.04 13 PHE : 0.31 0.96 0.05 0.75 14 ILE : 0.31 1.03 0.06 0.93 15 SER : 0.31 0.57 0.03 0.41 16 GLU- : 0.31 0.84 0.02 0.73 17 LYS+ : 0.28 0.99 0.02 0.93 18 SER : 0.25 0.38 0.01 0.26 19 SER : 0.27 0.55 0.01 0.46 20 LYS+ : 0.28 0.90 0.01 0.76 21 SER : 0.24 0.47 0.02 0.37 22 LEU : 0.27 0.84 0.07 0.81 23 GLU- : 0.35 0.87 0.05 0.75 24 ILE : 0.35 0.71 0.03 0.58 25 PRO : 0.47 0.53 0.06 0.10 26 LEU : 0.48 0.95 0.05 0.68 27 GLY : 0.57 0.60 0.03 0.03 28 PHE : 0.67 1.56 0.03 1.33 29 ASN : 0.65 1.06 0.04 0.88 30 GLU- : 0.80 1.31 0.04 0.87 31 TYR : 0.80 2.00 0.08 1.55 32 PHE : 0.65 1.20 0.09 1.00 33 PRO : 0.65 0.73 0.25 0.46 34 ALA : 1.13 1.23 0.23 0.25 35 PRO : 1.03 1.11 0.08 0.14 36 PHE : 0.88 2.07 0.15 1.48 37 PRO : 0.74 0.89 0.09 0.15 38 ILE : 0.66 0.83 0.15 0.36 39 THR : 0.59 0.70 0.10 0.23 40 VAL : 0.51 0.89 0.03 0.69 41 ASP- : 0.44 0.88 0.03 0.72 42 LEU : 0.44 1.02 0.08 0.93 43 LEU : 0.48 0.79 0.11 0.65 44 ASP- : 0.51 1.11 0.13 0.93 45 TYR : 0.75 2.62 0.11 2.47 46 SER : 0.96 1.15 0.21 0.46 47 GLY : 0.93 0.93 0.12 0.15 48 ARG+ : 0.72 1.84 0.06 1.57 49 SER : 0.55 0.59 0.09 0.17 50 TRP : 0.41 0.60 0.06 0.93 51 THR : 0.36 0.57 0.07 0.41 52 VAL : 0.39 0.49 0.08 0.19 53 ARG+ : 0.38 1.20 0.08 1.05 54 MET : 0.35 0.61 0.06 0.50 55 LYS+ : 0.34 1.03 0.07 0.81 56 LYS+ : 0.47 0.83 0.04 0.70 57 ARG+ : 0.66 1.57 0.15 1.24 58 GLY : 0.68 0.72 0.21 0.30 59 GLU- : 0.79 1.82 0.19 1.24 60 LYS+ : 0.50 1.45 0.16 1.33 61 VAL : 0.37 0.74 0.10 0.68 62 PHE : 0.30 0.87 0.04 0.77 63 LEU : 0.30 0.73 0.06 0.69 64 THR : 0.30 0.61 0.06 0.52 65 VAL : 0.38 0.88 0.02 0.72 66 GLY : 0.43 0.43 0.03 0.04 67 TRP : 0.41 0.47 0.02 0.31 68 GLU- : 0.34 1.07 0.03 0.98 69 ASN : 0.33 0.64 0.03 0.48 70 PHE : 0.38 1.25 0.02 1.21 71 VAL : 0.35 0.43 0.02 0.19 72 LYS+ : 0.32 1.38 0.01 1.35 73 ASP- : 0.39 0.81 0.01 0.68 74 ASN : 0.43 0.81 0.01 0.64 75 ASN : 0.37 0.75 0.01 0.61 76 LEU : 0.35 0.76 0.03 0.63 77 GLU- : 0.33 1.19 0.04 1.13 78 ASP- : 0.36 1.14 0.07 1.04 79 GLY : 0.48 0.52 0.05 0.08 80 LYS+ : 0.46 1.12 0.05 0.89 81 TYR : 0.46 1.29 0.07 1.34 82 LEU : 0.58 1.05 0.15 1.06 83 GLN : 0.42 1.06 0.08 0.99 84 PHE : 0.60 1.28 0.11 1.08 85 ILE : 0.85 1.04 0.09 0.57 86 TYR : 1.33 3.73 0.27 2.67 87 ASP- : 1.18 1.96 0.41 1.35 88 ARG+ : 1.40 3.43 0.50 3.25 89 ASP- : 0.97 1.18 0.28 1.05 90 ARG+ : 0.80 1.27 0.08 0.94 91 THR : 0.67 0.84 0.09 0.41 92 PHE : 0.56 1.19 0.05 1.03 93 TYR : 0.48 1.51 0.05 1.35 94 VAL : 0.44 0.70 0.07 0.36 95 ILE : 0.44 0.79 0.10 0.53 96 ILE : 0.44 0.77 0.06 0.62 97 TYR : 0.59 1.15 0.11 1.05 98 GLY : 0.87 1.03 0.21 0.51 99 HIS : 1.06 2.20 0.35 1.62 100 ASN : 1.35 1.98 0.42 1.76 101 MET : 2.75 4.08 0.90 3.38 102 CYS : 4.23 4.84 0.00 0.00