Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.13 24 7.6 0.26 0 2.5 0.17 2 19.2 2.24 2 1.20 25 7.4 0.33 0 3.0 0.17 0 20.1 1.45 3 1.44 23 7.6 0.37 0 2.8 0.18 1 17.4 2.14 4 1.45 25 7.8 0.39 0 2.7 0.18 2 22.9 2.98 5 1.48 23 7.9 0.44 0 3.5 0.17 1 18.4 2.29 6 1.59 32 8.8 0.30 1 3.8 0.22 0 19.1 1.97 7 1.61 25 8.4 0.34 1 4.3 0.21 2 20.6 2.37 8 1.68 17 8.0 0.36 1 4.3 0.27 3 26.0 2.62 9 1.71 29 8.6 0.24 0 4.5 0.16 4 32.5 4.62 10 1.76 34 8.8 0.32 0 4.2 0.19 6 36.5 4.85 11 1.83 29 9.4 0.42 0 3.9 0.16 2 26.8 3.36 12 1.88 33 9.4 0.27 0 5.1 0.17 4 32.5 3.84 13 1.92 35 9.5 0.51 0 4.1 0.17 2 28.0 3.02 14 1.99 24 8.7 0.37 1 4.1 0.22 1 19.1 2.89 15 2.01 33 9.8 0.32 2 4.9 0.22 3 30.7 3.04 16 2.07 31 9.9 0.55 0 4.3 0.17 4 27.4 2.37 17 2.16 42 10.7 0.36 0 4.8 0.16 5 32.7 3.68 18 2.16 38 10.8 0.44 0 4.3 0.16 2 22.5 3.20 19 2.17 37 9.9 0.30 0 5.0 0.19 6 45.8 5.47 20 2.18 38 10.2 0.31 0 5.1 0.19 8 38.3 3.28 Ave 1.77 30 9.0 0.36 0 4.0 0.19 3 26.8 3.08 +/- 0.31 6 1.0 0.08 1 0.8 0.03 2 7.6 0.99 Min 1.13 17 7.4 0.24 0 2.5 0.16 0 17.4 1.45 Max 2.18 42 10.8 0.55 2 5.1 0.27 8 45.8 5.47 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 2.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HB VAL 84 2.77 4 0.05 0.24 + * + + Upper HA LEU 37 - HB3 LEU 37 2.90 16 0.11 0.11 ++*++++ ++++ + ++++ Upper HA THR 11 - HB THR 11 2.80 18 0.13 0.15 ++++++ ++++ +++++*++ Upper HB3 LEU 68 - HN LYS+ 69 3.70 1 0.03 0.12 * Upper HB VAL 4 - HN TYR 5 3.39 5 0.08 0.17 + + + + * Upper HN ASP- 6 - HB2 ASP- 6 3.24 5 0.05 0.16 ++ + * + Upper HB2 LEU 7 - HN GLU- 8 3.92 1 0.02 0.11 * Upper HN ALA 13 - HA ALA 13 2.80 4 0.09 0.11 + + *+ Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 2 0.06 0.13 * + Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 5 0.09 0.44 + + + + * Upper HN MET 26 - HB3 MET 26 2.90 2 0.04 0.14 * + Upper HB2 LEU 28 - HN ASN 29 3.55 3 0.06 0.18 + + * Upper HA LYS+ 32 - HB3 LEU 35 3.58 12 0.11 0.19 ++++ ++ + *++ ++ Upper HN GLU- 36 - HB3 GLU- 36 3.36 1 0.05 0.11 * Upper HA VAL 39 - HN THR 41 4.04 1 0.06 0.12 * Upper HB THR 41 - HN THR 42 3.21 6 0.08 0.31 + * + + + + Upper HB VAL 43 - HN ASP- 44 3.27 1 0.01 0.19 * Upper HN ASP- 54 - HB3 ASP- 54 3.45 5 0.10 0.37 + + + +* Upper HN GLN 56 - HB2 GLN 56 3.30 3 0.03 0.22 + + * Upper HB2 GLN 56 - HN LEU 57 3.64 1 0.04 0.17 * Upper HB THR 62 - HN ASP- 63 3.89 20 0.16 0.22 +++++++*++++++++++++ Upper HA SER 27 - HA2 GLY 64 4.48 7 0.09 0.19 + ++ +* ++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 9 0.10 0.18 + + + + + + + *+ Upper HA VAL 73 - HN ARG+ 74 3.05 1 0.03 0.51 * Upper HN ASP- 75 - HB2 ASP- 75 3.24 5 0.07 0.22 * ++ + + Upper HN ASP- 75 - HB3 ASP- 75 3.24 5 0.06 0.24 * + + ++ Upper HN ARG+ 47 - HA ALA 81 4.01 15 0.13 0.25 + +++ +++++++* ++ + Upper HN ASP- 83 - HB2 ASP- 83 3.27 2 0.05 0.22 + * Upper HB2 ASP- 83 - HN VAL 84 4.07 2 0.02 0.16 + * Upper HN ASP- 83 - HB3 ASP- 83 3.27 1 0.03 0.11 * Upper HA THR 85 - HN GLY 86 3.42 1 0.04 0.11 * Upper HA LYS+ 33 - HB2 GLU- 36 3.36 1 0.01 0.19 * Upper HB2 ASP- 70 - HN LEU 71 3.64 3 0.07 0.14 * + + Upper HA LYS+ 34 - HB2 LEU 37 3.21 2 0.05 0.12 * + Upper HA LYS+ 34 - HB3 LEU 37 3.21 3 0.06 0.12 * + + Upper HA LYS+ 33 - HB3 GLU- 36 3.36 12 0.13 0.24 +++++ ++ + + + *+ Upper HB3 PRO 23 - HN MET 26 4.10 9 0.11 0.30 ++ ++ +++*+ Upper HA LEU 61 - HG LEU 61 3.83 1 0.01 0.16 * Upper HB2 LEU 68 - HB VAL 73 4.91 1 0.01 0.19 * Upper HN LEU 68 - HG LEU 68 3.11 3 0.03 0.19 + +* Upper HB2 PHE 16 - HD3 PRO 17 4.60 7 0.08 0.16 + + + ++ * + Upper HB3 PHE 16 - HD3 PRO 17 4.60 13 0.11 0.21 * +++++ ++ ++ +++ Upper HG LEU 28 - HN ASN 29 5.50 6 0.05 0.11 *+ + + + + Upper HN LYS+ 32 - HE2 LYS+ 32 5.50 1 0.01 0.24 * Upper HN LYS+ 34 - HG LEU 35 5.50 2 0.06 0.11 + * Upper HN GLU- 36 - HG3 GLU- 36 4.32 1 0.02 0.28 * Upper HG LEU 50 - HN ARG+ 78 5.07 1 0.01 0.19 * Upper HG LEU 50 - HA TYR 77 5.50 1 0.02 0.21 * Upper HA PHE 51 - HG3 LYS+ 58 5.50 1 0.01 0.12 * Upper HG2 LYS+ 58 - QE TYR 77 7.63 1 0.01 0.10 * Upper HG LEU 50 - HA ILE 79 4.63 1 0.02 0.17 * Upper HA LYS+ 33 - HG2 GLU- 36 4.14 10 0.11 0.40 ++ + ++ + +* ++ Upper HA LYS+ 33 - HG3 GLU- 36 4.14 8 0.06 0.14 ++++ + + + * Upper HN LEU 28 - HG LEU 71 4.85 2 0.04 0.16 *+ Upper HB3 TYR 5 - QD1 LEU 7 5.94 1 0.02 0.13 * Upper HA GLU- 36 - QG2 THR 41 5.23 6 0.06 0.16 + ++* ++ Upper HG LEU 50 - QD1 ILE 79 3.95 1 0.02 0.28 * Upper HN ARG+ 47 - QG1 VAL 84 5.41 2 0.03 0.13 * + Upper HB3 HIS+ 80 - HN ALA 81 4.35 1 0.03 0.10 * Upper HN HIS+ 80 - HN ALA 81 4.32 9 0.09 0.20 + + +++ * +++ Upper HB3 GLN 56 - HN LEU 57 3.64 1 0.01 0.10 * Upper HN TYR 5 - HN ALA 24 3.95 4 0.06 0.31 + + + * Upper HN ILE 48 - HN LEU 61 4.51 1 0.05 0.13 * Upper HN LEU 7 - HB3 LEU 7 3.55 11 0.10 0.22 + ++ ++ ++ * + + + Upper HB2 ASP- 6 - HN LEU 7 4.04 5 0.04 0.22 + + ++ * Upper HB3 ASP- 6 - HN LEU 7 4.04 5 0.05 0.25 + + ++ * Upper HN ILE 9 - HN LYS+ 20 4.51 2 0.04 0.13 * + Upper HN ASP- 6 - HB3 ASP- 6 3.24 5 0.06 0.19 ++++ * Upper HN VAL 4 - HB VAL 4 3.27 15 0.15 0.30 ++ ++++++++ + +*+ + Upper HN TYR 5 - HA PRO 23 3.58 2 0.03 0.13 * + Upper HN VAL 84 - HB VAL 84 3.45 2 0.04 0.11 + * Upper HN MET 26 - HN LEU 68 4.17 5 0.05 0.23 ++ ++ * Upper HB2 MET 26 - HN SER 27 3.89 11 0.09 0.25 + + +++++*+ + + Upper HN VAL 73 - HB VAL 73 3.08 1 0.02 0.42 * Upper HB2 SER 45 - HN MET 46 4.10 5 0.08 0.12 + + * ++ Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 4 0.07 0.37 + + * + Upper HA ASP- 6 - HN LYS+ 21 4.51 3 0.05 0.13 ++ * Upper HN GLY 59 - HN GLU- 60 4.23 16 0.12 0.15 +*+ ++++ ++ +++ ++++ Upper HN LYS+ 66 - HB3 LYS+ 66 3.52 14 0.13 0.21 ++ ++ + ++*++ ++ ++ Upper HA SER 27 - HN LYS+ 66 4.14 15 0.15 0.25 + + ++++++++ +*+++ Upper HN ASP- 52 - HB3 ASP- 52 3.42 6 0.04 0.17 + + + ++ * Upper HN PHE 16 - HB2 PHE 16 3.58 1 0.01 0.11 * Upper HN ASP- 55 - HB3 ASP- 55 3.52 3 0.03 0.14 *+ + Upper HN ASP- 55 - HA ASP- 55 2.68 4 0.05 0.18 + * + + Upper HB2 LEU 31 - HN LYS+ 32 3.52 1 0.02 0.25 * Upper HA ASP- 30 - HN LYS+ 33 3.42 1 0.02 0.11 * Upper HN GLN 56 - HB3 GLN 56 3.30 17 0.19 0.26 + ++++ +++++* ++++++ Upper HB2 ARG+ 74 - HN ASP- 75 3.21 6 0.08 0.32 + ++ *+ + Upper HA ARG+ 74 - HN ASP- 75 2.83 1 0.01 0.10 * Upper HA TYR 5 - HN ASP- 75 4.57 3 0.05 0.16 +* + Upper HB2 GLU- 36 - HN LEU 37 3.61 1 0.03 0.55 * Upper HN SER 67 - HN LYS+ 69 4.51 2 0.06 0.17 + * Upper HA LEU 61 - HN THR 62 2.96 14 0.18 0.31 +++ ++ ++ * ++++++ Upper HA THR 41 - HN THR 42 2.83 4 0.04 0.18 + + + * Upper HB THR 10 - HN THR 11 2.83 9 0.11 0.24 ++ + +++ *++ Upper HB2 ASP- 52 - HN GLY 53 3.24 4 0.05 0.13 * ++ + Upper HA ASP- 52 - HN GLY 53 3.30 3 0.04 0.31 + + * Upper HN GLY 53 - HN ASP- 54 3.39 2 0.04 0.44 * + Upper HB3 LEU 71 - HN GLY 72 4.01 1 0.02 0.10 * Upper HB2 SER 27 - HN LEU 28 3.83 1 0.01 0.11 * Upper HN SER 27 - HN LEU 28 4.26 16 0.13 0.24 ++++ *+++ ++++++++ Upper HN VAL 4 - HN ALA 24 4.07 2 0.08 0.26 + * Upper HN SER 45 - HN VAL 84 5.04 3 0.04 0.13 + *+ Upper HN LEU 50 - HN LEU 61 4.01 1 0.06 0.21 * Upper HA TYR 5 - HN GLY 76 4.94 2 0.04 0.17 + * Upper HN VAL 82 - HN ASP- 83 4.20 11 0.10 0.17 +++* + ++ + +++ Upper HN LYS+ 69 - HB3 ASP- 70 5.13 1 0.06 0.10 * Upper HB3 ARG+ 74 - HN TYR 77 5.00 2 0.05 0.11 + * Upper QA GLY 87 - HN ASP- 90 6.38 3 0.03 0.24 + + * Upper HA LYS+ 34 - HN LEU 37 3.21 11 0.10 0.20 ++ + ++ + +*+ ++ Upper HN THR 11 - HB THR 11 3.30 9 0.10 0.19 ++ + * ++ + ++ Upper HA ASP- 70 - HN LEU 71 3.39 20 0.13 0.15 +++++++++++++++++++* Upper HB2 GLU- 8 - HN ILE 9 4.07 4 0.05 0.18 + + + * Upper HB3 GLU- 8 - HN ILE 9 4.07 1 0.01 0.13 * Upper HN ARG+ 74 - HN ASP- 75 4.45 3 0.06 0.19 + + * Upper HA ALA 24 - HN GLY 25 3.24 7 0.08 0.19 + + + ++* + Upper HN LEU 61 - HG LEU 61 3.89 1 0.01 0.16 * Upper HG2 GLU- 19 - HN LYS+ 20 5.22 2 0.01 0.11 + * Upper HB2 LEU 68 - HN VAL 73 5.50 1 0.05 0.16 * Upper HD22 ASN 29 - HN GLY 64 5.50 1 0.01 0.13 * Upper HB2 TYR 5 - HN TYR 22 5.50 2 0.02 0.18 + * Upper HB3 TYR 5 - HN TYR 22 5.50 2 0.02 0.20 * + Upper HG LEU 7 - HN TYR 77 5.50 2 0.02 0.15 + * Upper HN GLY 53 - QE TYR 77 7.23 1 0.01 0.11 * Upper HB3 ARG+ 74 - QE TYR 77 6.70 1 0.01 0.13 * Upper HA GLN 49 - HD2 HIS+ 80 4.94 2 0.07 0.12 * + Upper QB GLU- 19 - HN LYS+ 21 5.79 1 0.02 0.11 * VdW HN ASP- 6 - CG ASP- 6 2.35 3 0.09 0.22 * ++ VdW HG LEU 50 - CE1 TYR 77 2.35 1 0.01 0.22 * VdW O ASP- 55 - C GLN 56 2.60 1 0.02 0.21 * VdW HB3 LEU 61 - HN THR 62 1.95 1 0.05 0.27 * Angle PHI VAL 4 218.00 268.00 1 0.18 2.52 * Angle PHI TYR 5 236.00 262.00 3 0.89 2.14 * ++ Angle PSI TYR 5 112.00 140.00 7 1.20 5.20 ++ ++ + *+ Angle PHI LEU 7 235.00 273.00 6 0.99 3.12 + + ++*+ Angle PSI LEU 7 129.00 155.00 8 1.85 5.47 ++++ + ++ * Angle PHI GLU- 8 213.00 249.00 6 1.44 4.19 +++* + + Angle PHI LEU 28 287.00 307.00 6 1.83 4.62 +*+ + + + Angle PHI ASP- 30 284.00 304.00 3 0.78 3.36 * ++ Angle PSI LEU 31 311.50 331.50 1 0.32 2.81 * Angle PSI LYS+ 33 315.00 335.00 2 1.24 2.29 * + Angle PSI LEU 35 309.00 331.00 6 1.30 2.72 +++ ++ * Angle PSI GLN 49 140.00 160.00 1 1.12 2.89 * Angle PHI LEU 57 278.00 302.00 1 0.60 3.20 * Angle PSI SER 67 151.00 179.00 2 0.54 3.68 * + Angle PSI LEU 68 314.00 334.00 2 0.87 3.40 + * Angle PSI ASN 88 124.00 160.00 3 0.53 3.84 * + + 127 violated distance constraints. 4 violated van der Waals constraints. 16 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.59 +/- 0.09 A (0.45..0.78 A) Average heavy atom RMSD to mean : 1.13 +/- 0.09 A (0.98..1.29 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.94 0.95 0.84 1.02 1.05 1.03 1.00 0.88 0.97 1.07 0.82 0.86 0.87 1.03 1.03 1.00 1.03 0.96 0.94 0.73 2 1.65 0.80 0.86 1.03 0.91 0.89 0.87 0.88 0.80 0.92 0.96 0.97 1.02 0.93 0.89 0.77 0.59 0.76 0.81 0.62 3 1.53 1.56 0.76 0.75 0.60 0.53 0.79 0.78 0.75 0.94 0.88 0.82 1.01 0.81 0.80 0.80 0.72 0.71 0.94 0.51 4 1.66 1.61 1.48 0.81 0.63 0.88 1.10 0.53 0.75 0.76 0.55 0.55 0.96 0.58 0.78 0.79 0.89 0.75 0.56 0.46 5 1.76 1.71 1.34 1.58 0.74 0.67 0.96 0.81 0.86 0.75 0.87 0.90 0.92 0.84 0.92 1.09 1.05 0.89 0.94 0.63 6 1.92 1.73 1.51 1.43 1.66 0.73 0.96 0.63 0.83 0.85 0.80 0.74 1.07 0.66 0.70 0.77 0.80 0.78 0.80 0.51 7 1.66 1.48 1.18 1.59 1.52 1.64 0.87 0.85 0.73 1.02 0.92 0.93 1.03 0.98 0.95 0.94 0.88 0.75 1.00 0.62 8 1.62 1.47 1.43 1.72 1.63 1.81 1.59 0.99 1.10 1.06 1.07 1.08 1.03 1.10 0.81 1.00 0.79 1.00 1.04 0.75 9 1.77 1.68 1.66 1.47 1.74 1.34 1.74 1.81 0.77 0.94 0.57 0.49 0.93 0.62 0.65 0.78 0.85 0.73 0.57 0.45 10 1.91 1.54 1.55 1.64 1.72 1.51 1.52 1.88 1.49 0.95 0.80 0.84 1.00 0.87 0.98 0.74 0.88 0.59 0.80 0.58 11 1.81 1.74 1.63 1.53 1.39 1.71 1.76 1.83 1.92 1.96 0.90 1.01 1.09 0.81 0.98 0.92 0.99 0.88 0.75 0.69 12 1.64 1.86 1.60 1.47 1.68 1.44 1.73 1.83 1.34 1.60 1.83 0.55 0.93 0.78 0.79 0.93 0.99 0.77 0.55 0.54 13 1.72 1.89 1.59 1.42 1.78 1.35 1.66 1.91 1.32 1.57 1.80 1.28 0.92 0.72 0.67 0.82 0.91 0.70 0.64 0.52 14 1.64 1.60 1.58 1.60 1.61 1.86 1.72 1.61 1.75 1.75 1.82 1.77 1.85 1.03 1.07 1.15 1.11 0.93 0.97 0.78 15 1.89 1.72 1.62 1.38 1.65 1.52 1.80 1.94 1.53 1.64 1.68 1.77 1.59 1.82 0.81 0.84 1.00 0.82 0.71 0.58 16 1.87 1.83 1.64 1.60 1.83 1.27 1.78 1.77 1.39 1.72 1.81 1.47 1.41 1.92 1.70 0.85 0.72 0.86 0.79 0.58 17 1.73 1.68 1.46 1.67 1.84 1.65 1.66 1.76 1.63 1.63 1.83 1.71 1.59 1.79 1.80 1.75 0.66 0.61 0.73 0.59 18 1.75 1.35 1.53 1.60 1.88 1.50 1.46 1.53 1.56 1.51 1.85 1.71 1.67 1.83 1.84 1.55 1.50 0.77 0.86 0.61 19 1.80 1.49 1.55 1.66 1.70 1.51 1.58 1.80 1.32 1.22 1.81 1.54 1.46 1.74 1.69 1.60 1.46 1.46 0.74 0.50 20 1.67 1.67 1.71 1.34 1.79 1.45 1.77 1.88 1.30 1.67 1.63 1.42 1.27 1.85 1.49 1.58 1.50 1.60 1.44 0.52 mean 1.26 1.14 0.98 1.00 1.18 1.04 1.11 1.25 1.04 1.13 1.29 1.10 1.07 1.27 1.20 1.16 1.17 1.10 1.04 1.06 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.96 +/- 0.08 A (0.82..1.07 A) (heavy): 1.74 +/- 0.11 A (1.53..1.92 A) Structure 2 (bb ): 0.87 +/- 0.10 A (0.59..1.03 A) (heavy): 1.64 +/- 0.14 A (1.35..1.89 A) Structure 3 (bb ): 0.80 +/- 0.12 A (0.53..1.01 A) (heavy): 1.53 +/- 0.12 A (1.18..1.71 A) Structure 4 (bb ): 0.75 +/- 0.16 A (0.53..1.10 A) (heavy): 1.55 +/- 0.11 A (1.34..1.72 A) Structure 5 (bb ): 0.89 +/- 0.12 A (0.67..1.09 A) (heavy): 1.67 +/- 0.14 A (1.34..1.88 A) Structure 6 (bb ): 0.79 +/- 0.13 A (0.60..1.07 A) (heavy): 1.57 +/- 0.18 A (1.27..1.92 A) Structure 7 (bb ): 0.87 +/- 0.14 A (0.53..1.03 A) (heavy): 1.62 +/- 0.15 A (1.18..1.80 A) Structure 8 (bb ): 0.98 +/- 0.11 A (0.79..1.10 A) (heavy): 1.73 +/- 0.15 A (1.43..1.94 A) Structure 9 (bb ): 0.75 +/- 0.15 A (0.49..0.99 A) (heavy): 1.57 +/- 0.19 A (1.30..1.92 A) Structure 10 (bb ): 0.84 +/- 0.12 A (0.59..1.10 A) (heavy): 1.63 +/- 0.17 A (1.22..1.96 A) Structure 11 (bb ): 0.93 +/- 0.11 A (0.75..1.09 A) (heavy): 1.76 +/- 0.14 A (1.39..1.96 A) Structure 12 (bb ): 0.81 +/- 0.16 A (0.55..1.07 A) (heavy): 1.62 +/- 0.17 A (1.28..1.86 A) Structure 13 (bb ): 0.80 +/- 0.17 A (0.49..1.08 A) (heavy): 1.59 +/- 0.21 A (1.27..1.91 A) Structure 14 (bb ): 1.00 +/- 0.08 A (0.87..1.15 A) (heavy): 1.74 +/- 0.11 A (1.58..1.92 A) Structure 15 (bb ): 0.84 +/- 0.14 A (0.58..1.10 A) (heavy): 1.69 +/- 0.15 A (1.38..1.94 A) Structure 16 (bb ): 0.84 +/- 0.12 A (0.65..1.07 A) (heavy): 1.66 +/- 0.18 A (1.27..1.92 A) Structure 17 (bb ): 0.85 +/- 0.14 A (0.61..1.15 A) (heavy): 1.67 +/- 0.12 A (1.46..1.84 A) Structure 18 (bb ): 0.87 +/- 0.14 A (0.59..1.11 A) (heavy): 1.62 +/- 0.16 A (1.35..1.88 A) Structure 19 (bb ): 0.79 +/- 0.11 A (0.59..1.00 A) (heavy): 1.57 +/- 0.16 A (1.22..1.81 A) Structure 20 (bb ): 0.80 +/- 0.15 A (0.55..1.04 A) (heavy): 1.58 +/- 0.18 A (1.27..1.88 A) Mean structure (bb ): 0.59 +/- 0.09 A (0.45..0.78 A) (heavy): 1.13 +/- 0.09 A (0.98..1.29 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.24 2.09 0.00 0.00 2 THR : 0.95 1.37 0.17 0.77 3 GLU- : 0.65 1.22 0.16 0.79 4 VAL : 0.40 0.49 0.09 0.19 5 TYR : 0.38 2.41 0.07 2.45 6 ASP- : 0.32 1.10 0.08 1.01 7 LEU : 0.31 0.91 0.04 0.91 8 GLU- : 0.31 0.87 0.04 0.77 9 ILE : 0.34 0.62 0.08 0.30 10 THR : 0.30 0.67 0.11 0.63 11 THR : 0.24 0.26 0.03 0.06 12 ASN : 0.32 0.52 0.02 0.37 13 ALA : 0.41 0.44 0.02 0.04 14 THR : 0.40 0.52 0.06 0.20 15 ASP- : 0.42 0.88 0.06 0.73 16 PHE : 0.46 1.85 0.07 1.89 17 PRO : 0.43 0.50 0.03 0.05 18 MET : 0.40 0.80 0.02 0.64 19 GLU- : 0.43 0.97 0.04 0.82 20 LYS+ : 0.38 0.82 0.06 0.71 21 LYS+ : 0.38 1.37 0.07 1.32 22 TYR : 0.50 1.18 0.08 0.86 23 PRO : 0.55 0.58 0.05 0.07 24 ALA : 0.54 0.58 0.06 0.11 25 GLY : 0.38 0.42 0.05 0.08 26 MET : 0.45 0.93 0.09 0.60 27 SER : 0.41 0.48 0.05 0.17 28 LEU : 0.35 0.53 0.03 0.32 29 ASN : 0.43 0.98 0.04 0.92 30 ASP- : 0.51 0.83 0.04 0.58 31 LEU : 0.52 0.84 0.04 0.55 32 LYS+ : 0.43 1.17 0.03 1.21 33 LYS+ : 0.39 0.60 0.02 0.45 34 LYS+ : 0.46 0.91 0.01 0.72 35 LEU : 0.50 0.57 0.01 0.06 36 GLU- : 0.44 1.47 0.02 1.37 37 LEU : 0.41 0.45 0.04 0.13 38 VAL : 0.47 0.54 0.03 0.08 39 VAL : 0.46 0.48 0.03 0.09 40 GLY : 0.44 0.45 0.03 0.05 41 THR : 0.46 0.67 0.08 0.45 42 THR : 0.45 0.55 0.11 0.30 43 VAL : 0.64 0.79 0.05 0.19 44 ASP- : 0.70 1.02 0.05 0.55 45 SER : 0.61 0.68 0.06 0.12 46 MET : 0.48 0.78 0.07 0.66 47 ARG+ : 0.39 1.31 0.06 1.24 48 ILE : 0.31 0.58 0.05 0.47 49 GLN : 0.24 0.84 0.03 0.89 50 LEU : 0.25 0.59 0.05 0.52 51 PHE : 0.31 1.04 0.10 0.89 52 ASP- : 0.51 1.39 0.36 1.48 53 GLY : 1.26 1.26 0.62 0.84 54 ASP- : 1.76 3.06 0.83 1.73 55 ASP- : 1.07 1.79 0.42 1.18 56 GLN : 1.00 1.87 0.14 1.15 57 LEU : 0.72 0.85 0.07 0.33 58 LYS+ : 0.55 1.06 0.06 0.85 59 GLY : 0.54 0.54 0.14 0.21 60 GLU- : 0.47 0.99 0.10 0.81 61 LEU : 0.41 1.03 0.09 0.86 62 THR : 0.62 0.76 0.06 0.10 63 ASP- : 0.44 0.84 0.18 0.72 64 GLY : 0.44 0.46 0.13 0.16 65 ALA : 0.50 0.55 0.05 0.07 66 LYS+ : 0.40 0.81 0.04 0.60 67 SER : 0.42 0.47 0.04 0.11 68 LEU : 0.49 0.73 0.02 0.32 69 LYS+ : 0.50 1.04 0.02 0.82 70 ASP- : 0.46 0.86 0.02 0.55 71 LEU : 0.42 0.56 0.03 0.22 72 GLY : 0.44 0.48 0.07 0.15 73 VAL : 0.47 0.72 0.20 0.50 74 ARG+ : 0.45 1.46 0.18 1.42 75 ASP- : 0.40 0.76 0.07 0.59 76 GLY : 0.31 0.31 0.04 0.06 77 TYR : 0.26 0.89 0.05 0.80 78 ARG+ : 0.25 1.76 0.05 1.83 79 ILE : 0.24 0.43 0.05 0.36 80 HIS+ : 0.20 0.22 0.05 0.12 81 ALA : 0.23 0.25 0.07 0.09 82 VAL : 0.36 0.41 0.07 0.13 83 ASP- : 0.56 1.25 0.07 1.02 84 VAL : 0.77 1.12 0.09 0.80 85 THR : 0.99 1.28 0.09 0.48 86 GLY : 1.21 1.29 0.11 0.14 87 GLY : 1.44 1.53 0.31 0.63 88 ASN : 1.35 1.72 0.36 1.26 89 GLU- : 2.18 3.07 0.43 1.61 90 ASP- : 3.25 4.02 0.00 0.00