Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.24 48 24.5 0.87 2 8.0 0.22 14 304.0 33.30 2 15.41 45 24.6 0.87 4 8.3 0.26 18 313.9 32.77 3 16.17 45 25.6 0.87 2 9.3 0.27 18 308.0 32.17 4 16.26 43 24.5 0.87 1 9.3 0.29 17 327.3 36.96 5 16.55 46 24.7 0.87 3 10.6 0.40 16 331.6 32.80 6 16.69 51 26.5 0.86 2 9.1 0.22 19 326.3 32.80 7 16.78 46 24.7 0.87 3 9.0 0.22 21 324.4 34.38 8 16.85 47 25.4 0.87 3 10.0 0.35 17 314.4 34.77 9 16.86 46 26.0 0.86 4 9.0 0.24 18 319.6 32.22 10 17.16 48 25.3 0.87 4 10.5 0.36 19 327.4 32.90 11 17.16 48 24.3 0.87 5 9.3 0.23 21 338.9 37.11 12 17.39 45 24.6 0.87 8 10.2 0.50 20 322.4 35.06 13 17.45 49 26.6 0.87 1 9.0 0.25 16 333.6 33.92 14 17.50 47 25.4 0.88 5 9.2 0.31 18 332.1 32.44 15 17.65 46 25.3 1.02 3 10.0 0.30 18 326.7 31.86 16 17.75 50 26.1 0.87 7 10.8 0.22 14 324.7 33.28 17 17.75 52 27.0 0.87 2 9.2 0.25 23 343.4 33.58 18 17.81 54 27.5 0.87 0 8.8 0.19 22 348.5 33.23 19 17.82 46 25.1 0.87 2 9.8 0.28 19 353.2 33.61 20 17.86 51 26.6 0.87 5 11.3 0.33 17 341.1 32.20 Ave 17.01 48 25.5 0.88 3 9.5 0.29 18 328.1 33.57 +/- 0.76 3 0.9 0.03 2 0.8 0.07 2 12.5 1.43 Min 15.24 43 24.3 0.86 0 8.0 0.19 14 304.0 31.86 Max 17.86 54 27.5 1.02 8 11.3 0.50 23 353.2 37.11 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 5 0.10 0.57 ++ + *+ Upper HN GLN 8 - HB2 GLN 8 3.64 1 0.04 0.21 * Upper HB3 PHE 9 - HN MET 10 3.67 4 0.11 0.47 +* + + Upper HB2 PHE 9 - HN MET 10 3.67 3 0.09 0.26 ++ * Upper HA MET 10 - HA GLN 83 3.58 1 0.02 0.37 * Upper HB ILE 14 - HN LYS+ 17 4.29 1 0.04 0.30 * Upper HA SER 15 - HN LYS+ 17 3.58 20 0.37 0.43 ++*+++++++++++++++++ Upper HA GLU- 30 - HN TYR 31 3.21 20 0.35 0.41 +++++++++*++++++++++ Upper HB3 TYR 86 - HN ASP- 87 4.20 5 0.11 0.39 * ++ + + Upper HB2 LYS+ 56 - HN ARG+ 57 3.86 2 0.10 0.22 + * Upper HN LYS+ 60 - HB2 LYS+ 60 3.27 8 0.12 0.46 + + ++ + * + + Upper HA VAL 65 - HN GLU- 68 3.42 3 0.13 0.31 + * + Upper HN ASN 75 - HB2 ASN 75 3.55 1 0.01 0.22 * Upper HB2 LEU 76 - HN GLU- 77 4.23 15 0.23 0.29 +++ + +++ +*+++ +++ Upper HB2 GLU- 77 - HN ASP- 78 3.55 2 0.07 0.43 * + Upper HB VAL 7 - HE ARG+ 90 5.22 3 0.12 0.30 + +* Upper HN LYS+ 17 - HG2 LYS+ 17 4.66 5 0.14 0.21 + + ++ * Upper HA LEU 26 - HG LEU 26 3.30 2 0.03 0.33 +* Upper HD2 PRO 37 - HD3 LYS+ 56 7.25 1 0.07 0.23 * Upper HA TRP 67 - HE3 TRP 67 3.73 1 0.07 0.28 * Upper HD1 TRP 50 - HB2 ASN 69 3.73 1 0.05 0.24 * Upper HN LEU 82 - HG LEU 82 4.38 1 0.02 0.21 * Upper QG2 VAL 7 - HG2 ARG+ 88 8.25 1 0.01 0.27 * Upper QG2 VAL 7 - HG3 ARG+ 88 8.25 1 0.03 0.27 * Upper QG2 VAL 7 - HE ARG+ 90 5.23 1 0.01 0.22 * Upper QG1 VAL 7 - HE ARG+ 90 5.23 2 0.06 0.23 *+ Upper HG2 PRO 37 - QE MET 54 4.08 1 0.06 0.33 * Upper HA PHE 32 - QE MET 54 5.94 1 0.02 0.33 * Upper HN LYS+ 55 - QG1 VAL 61 5.44 1 0.04 0.33 * Upper HN LYS+ 11 - QD2 LEU 82 6.53 1 0.01 0.21 * Upper QG1 VAL 7 - HG3 ARG+ 88 8.25 2 0.08 0.22 + * Upper HN VAL 7 - HN GLN 8 4.04 13 0.22 0.36 ++++++ ++ *++ + + Upper HN VAL 7 - HN TYR 86 3.83 8 0.22 0.62 + ++ +++ + * Upper HN GLN 8 - HN TYR 86 4.35 12 0.24 0.56 ++ + ++ +++ +++* Upper HN PHE 9 - HN PHE 84 3.92 1 0.02 0.35 * Upper HN PHE 9 - HN ILE 85 4.29 16 0.27 0.51 +++++ ++++++* + ++ + Upper HN PHE 9 - HA ILE 85 4.35 1 0.02 0.32 * Upper HN PHE 13 - HN ILE 14 4.20 20 0.42 0.45 +++++++++++*++++++++ Upper HN ILE 14 - HN LYS+ 17 3.95 19 0.33 0.57 +++++++++++++++*+ ++ Upper HN SER 15 - HN SER 18 4.48 4 0.17 0.24 + + * + Upper HN ILE 14 - HN SER 15 4.01 4 0.10 0.45 + +*+ Upper HB ILE 14 - HN SER 15 4.26 4 0.09 0.29 + + + * Upper HN ASP- 41 - HN LEU 42 3.98 12 0.24 0.36 +++ + ++ +* + +++ Upper HN VAL 40 - HN ASP- 41 3.98 20 0.26 0.29 ++*+++++++++++++++++ Upper HN GLU- 16 - HN SER 19 4.32 16 0.26 0.33 ++ ++++ ++++*++++ + Upper HA LYS+ 17 - HN LYS+ 20 3.92 3 0.15 0.45 + * + Upper HA SER 19 - HN SER 21 4.07 20 0.68 0.71 +++++++++++++++*++++ Upper HN SER 21 - HA GLU- 68 3.73 20 0.40 0.66 +++++++++*++++++++++ Upper HB2 LYS+ 20 - HN SER 21 3.67 20 0.55 0.68 +++++++++++++*++++++ Upper HB3 LYS+ 20 - HN SER 21 3.67 20 0.57 0.69 +++++++++++++++++*++ Upper HN LEU 22 - HA PHE 62 4.48 5 0.10 0.24 * + ++ + Upper HN LEU 22 - HA THR 64 4.14 20 0.61 0.79 +++++++++++++++++*++ Upper HN ILE 24 - HN PHE 62 4.10 12 0.22 0.39 + * + +++++ + +++ Upper HA LEU 26 - HN PHE 28 3.86 1 0.07 0.25 * Upper HB3 PRO 25 - HN PHE 28 4.35 1 0.09 0.21 * Upper HA PRO 35 - HN PHE 36 3.24 1 0.18 0.20 * Upper HB3 PRO 35 - HN PHE 36 3.64 20 0.76 0.77 +++++++*++++++++++++ Upper HN ILE 38 - HB ILE 38 3.14 6 0.13 0.42 * + ++ + + Upper HB ILE 38 - HN THR 39 3.42 5 0.09 0.44 + * ++ + Upper HN LEU 43 - HN ASP- 44 4.20 18 0.25 0.33 +++++ + +++++++*++++ Upper HB2 LEU 42 - HN LEU 43 4.07 4 0.12 0.46 * + + + Upper HB3 LEU 42 - HN LEU 43 4.07 1 0.05 0.26 * Upper HN ASP- 44 - HN VAL 94 3.95 10 0.23 0.43 ++ + + ++ +*+ + Upper HN SER 46 - HN ARG+ 48 3.55 3 0.11 0.35 + *+ Upper HN ARG+ 48 - HN SER 49 3.73 20 0.87 0.87 ++++*+++++++++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.64 3 0.09 0.33 + + * Upper HN TRP 50 - HN THR 51 3.95 20 0.31 0.41 +++++++++++++++*++++ Upper HN THR 51 - HB THR 51 3.24 2 0.07 0.31 * + Upper HB2 TRP 50 - HN THR 51 4.07 1 0.07 0.25 * Upper HN MET 54 - HN LYS+ 55 4.17 5 0.19 0.28 + ++ *+ Upper HN LYS+ 55 - HA THR 64 3.98 20 0.46 0.68 ++*+++++++++++++++++ Upper HN LYS+ 56 - HN ARG+ 57 3.76 20 0.47 0.57 ++++++++++++++++*+++ Upper HN ARG+ 57 - HN LYS+ 60 4.20 10 0.20 0.26 +++ ++ ++* + + Upper HB3 LYS+ 56 - HN ARG+ 57 3.86 4 0.15 0.36 * ++ + Upper HA1 GLY 58 - HN LYS+ 60 4.14 3 0.16 0.27 + *+ Upper HN LYS+ 60 - HB3 LYS+ 60 3.27 5 0.08 0.28 + + + + * Upper HN LYS+ 60 - HN VAL 61 3.86 20 0.52 0.59 +++++*++++++++++++++ Upper HA ARG+ 53 - HN THR 64 3.95 20 0.46 0.58 +++++++++++++++*++++ Upper HN ASN 69 - HN LYS+ 72 4.29 9 0.18 0.27 ++ +++ *+++ 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 0.37 +++++++++*++++++++++ Upper HN ASN 74 - HN LEU 76 4.04 8 0.21 0.31 + * + ++ + + + Upper HA GLU- 68 - HN PHE 70 4.51 2 0.13 0.24 + * Upper HA ASN 69 - HN ASP- 73 3.67 4 0.16 0.27 + * + + Upper HN ASN 75 - HB3 ASN 75 3.55 20 0.31 0.52 ++++++++++++*+++++++ Upper HB3 LEU 76 - HN GLU- 77 4.23 17 0.25 0.32 +++++++++++ + *++++ Upper HN ILE 14 - HN ASP- 78 3.92 20 0.55 0.75 +++++++++++++++++*++ Upper HA ASP- 78 - HN LYS+ 80 3.92 2 0.03 0.27 + * Upper HN TYR 81 - HA ILE 96 4.10 4 0.12 0.29 + + * + Upper HN LEU 82 - HN GLN 83 4.20 19 0.27 0.33 ++++ +++++++++++++*+ Upper HN PHE 13 - HN TYR 81 4.14 19 0.43 1.02 ++++++++++++++*+++ + Upper HN TYR 86 - HN ASP- 87 4.04 20 0.36 0.54 ++++++*+++++++++++++ Upper HB2 TYR 86 - HN ASP- 87 4.20 2 0.04 0.29 +* Upper HN ASP- 89 - HN THR 91 3.70 20 0.58 0.87 +++++++++++++*++++++ Upper HN ASP- 89 - HB3 ASP- 89 3.24 20 0.39 0.52 +++++++++++*++++++++ Upper HN ASP- 89 - HN ARG+ 90 3.58 20 0.74 0.88 +++++++++++++*++++++ Upper HN ARG+ 90 - HN THR 91 3.33 20 0.43 0.49 +++++++++++++*++++++ Upper HB2 ASP- 89 - HN THR 91 3.83 20 0.47 0.59 ++++++++++*+++++++++ Upper HB3 ASP- 89 - HN THR 91 3.83 18 0.26 0.40 +++*++++++++++ ++ ++ Upper HN TYR 93 - HN VAL 94 4.10 4 0.18 0.35 + + * + Upper HN VAL 94 - HB VAL 94 3.33 1 0.02 0.30 * Upper HN VAL 94 - HN ILE 95 4.32 2 0.11 0.24 + * Upper HG LEU 26 - HN GLY 27 4.63 1 0.03 0.30 * Upper HE1 TRP 50 - HA ASP- 73 5.41 1 0.06 0.42 * Upper HB ILE 85 - HN TYR 93 4.35 1 0.09 0.33 * Upper HE1 TRP 50 - HN ASP- 73 5.22 2 0.12 0.37 * + Upper HN LYS+ 55 - QG2 VAL 61 5.44 1 0.07 0.20 * Upper QG1 VAL 52 - HN TRP 67 5.66 1 0.01 0.23 * Upper HB3 PRO 33 - HG2 PRO 37 5.67 14 0.21 0.28 +++++++ +*+++ ++ Upper QB PRO 33 - HN ILE 38 5.51 2 0.11 0.46 * + Upper QB GLU- 77 - HN LYS+ 80 4.98 5 0.17 0.31 + + + + * Upper QB PHE 92 - HN VAL 94 4.55 5 0.17 0.40 + + +* + VdW HN VAL 7 - HA TYR 86 1.95 2 0.05 0.27 + * VdW HN VAL 7 - HD1 TYR 86 1.95 1 0.01 0.20 * VdW N VAL 7 - HB2 TYR 86 2.30 1 0.03 0.22 * VdW C VAL 7 - HB3 TYR 86 2.40 1 0.03 0.23 * VdW O VAL 7 - HA TYR 86 2.20 1 0.01 0.28 * VdW O VAL 7 - HB3 TYR 86 2.20 1 0.03 0.25 * VdW HN PHE 9 - HB2 PHE 84 1.95 1 0.03 0.24 * VdW O PHE 9 - HA PHE 84 2.20 1 0.01 0.21 * VdW HB2 PHE 13 - HA ASP- 78 2.00 1 0.05 0.20 * VdW HB3 PHE 13 - O LYS+ 80 2.20 1 0.04 0.30 * VdW C LYS+ 17 - HN SER 19 2.35 6 0.19 0.26 * +++ + + VdW O LYS+ 17 - O SER 21 2.40 12 0.21 0.25 +* ++ + ++ ++++ + VdW HN LYS+ 20 - HN SER 21 1.90 8 0.20 0.23 ++ + + +* + + VdW CB PHE 32 - HD3 PRO 33 2.40 1 0.01 0.21 * VdW CG PHE 32 - HD2 PRO 33 2.40 1 0.11 0.27 * VdW HB3 PHE 32 - HD3 PRO 33 2.00 1 0.02 0.35 * VdW HG12 ILE 38 - N THR 39 2.30 3 0.05 0.27 + + * VdW HN TYR 45 - CG TYR 45 2.35 1 0.01 0.21 * VdW C SER 49 - HE3 TRP 50 2.40 1 0.01 0.22 * VdW HB2 TRP 50 - CE2 PHE 70 2.35 1 0.01 0.24 * VdW HB2 TRP 50 - CE1 PHE 70 2.35 2 0.03 0.30 + * VdW HE3 TRP 50 - O TRP 50 2.20 3 0.06 0.40 * + + VdW O THR 51 - HZ PHE 70 2.20 1 0.03 0.33 * VdW C GLU- 68 - HG2 GLU- 68 2.40 4 0.05 0.25 + + + * VdW O VAL 71 - C ASN 75 2.60 1 0.10 0.20 * VdW HN TYR 86 - CD2 TYR 86 2.30 1 0.02 0.39 * VdW C TYR 86 - HD2 TYR 86 2.40 1 0.02 0.26 * VdW C TYR 86 - HD1 TYR 86 2.40 1 0.02 0.23 * VdW HD2 TYR 86 - O TYR 86 2.20 1 0.03 0.50 * VdW C ASP- 87 - HN ASP- 89 2.35 1 0.04 0.20 * VdW O ASP- 87 - N ASP- 89 2.50 1 0.02 0.31 * VdW HB3 ASP- 89 - HN ARG+ 90 1.95 3 0.14 0.29 * + + Angle PHI VAL 7 213.00 271.00 5 1.97 6.22 + + + + * Angle PSI VAL 7 141.00 161.00 7 5.28 16.67 ++ + ++ + * Angle PHI GLN 8 224.00 260.00 6 3.85 8.31 *+ + + ++ Angle PSI GLN 8 146.00 172.00 1 1.10 7.60 * Angle PHI PHE 9 190.00 234.00 1 1.05 6.77 * Angle PSI PHE 9 150.00 170.00 1 0.95 8.72 * Angle PHI MET 10 222.00 256.00 3 2.70 5.83 ++ * Angle PSI LYS+ 11 131.00 159.00 1 1.78 5.04 * Angle PSI PHE 13 119.00 139.00 3 2.96 6.79 + * + Angle PHI ILE 14 232.00 270.00 19 7.39 11.06 +++++++++++++++*+ ++ Angle PHI LYS+ 17 250.00 290.00 13 5.55 7.48 *++ + +++++++ ++ Angle PSI LYS+ 17 320.00 0.00 15 5.82 7.69 *+ ++ +++++++++ ++ Angle PHI SER 21 200.00 268.00 5 4.07 9.32 * + + + + Angle PSI SER 21 142.00 168.00 7 5.06 8.54 + ++ + + + * Angle PSI ILE 24 110.00 132.00 3 3.00 6.48 ++ * Angle PHI PHE 28 272.00 306.00 3 1.56 9.11 ++ * Angle PSI PHE 28 309.00 339.00 2 2.83 6.03 +* Angle PHI ASN 29 284.00 304.00 3 2.66 6.68 +* + Angle PSI ASN 29 314.00 336.00 1 1.63 5.34 * Angle PSI PRO 33 137.00 161.00 19 12.27 16.04 +++++++ +++++*++++++ Angle PHI ALA 34 211.00 263.00 19 14.43 19.22 +++++++ +++++*++++++ Angle PSI ALA 34 132.00 160.00 20 25.36 29.75 +++++++*++++++++++++ Angle PSI PHE 36 109.00 147.00 20 20.67 22.33 +++++++++++*++++++++ Angle PSI VAL 40 140.00 162.00 9 4.69 7.70 + + ++ + +*++ Angle PHI ASP- 41 218.00 250.00 6 4.17 8.22 + ++ *++ Angle PSI LEU 43 139.00 169.00 1 0.97 5.86 * Angle PSI ARG+ 48 137.00 157.00 1 2.97 7.56 * Angle PHI TRP 50 209.00 259.00 1 1.75 6.31 * Angle PSI TRP 50 116.00 142.00 3 2.12 13.31 * + + Angle PSI THR 51 115.00 135.00 1 0.68 5.17 * Angle PHI VAL 52 235.00 257.00 1 1.11 5.62 * Angle PSI VAL 52 119.00 155.00 1 0.60 5.12 * Angle PSI ARG+ 53 121.00 153.00 1 2.03 5.17 * Angle PHI LYS+ 55 208.00 238.00 19 6.71 9.34 +++*+++++++++++++++ Angle PSI GLU- 59 320.00 2.00 6 4.33 6.65 ++* ++ + Angle PHI PHE 62 219.00 251.00 2 3.42 5.53 + * Angle PHI LEU 63 258.00 278.00 11 5.16 7.30 ++++ + + ++ + * + Angle PHI VAL 65 277.00 303.00 1 1.17 5.48 * Angle PHI VAL 71 289.00 309.00 1 3.41 5.17 * Angle PSI ASP- 73 321.00 341.00 20 7.60 9.56 ++++*+++++++++++++++ Angle PHI ASN 74 255.00 275.00 20 8.03 10.82 ++++*+++++++++++++++ Angle PHI LEU 76 50.00 70.00 20 10.95 13.19 ++++++++++*+++++++++ Angle PSI LEU 76 7.00 49.00 1 1.49 5.13 * Angle PHI GLU- 77 217.00 253.00 1 2.26 5.01 * Angle PHI ASP- 78 273.00 307.00 20 9.31 12.29 ++++++++++*+++++++++ Angle PHI LYS+ 80 239.00 279.00 2 1.22 6.41 + * Angle PHI TYR 81 221.00 267.00 2 1.05 7.90 + * Angle PSI PHE 84 118.00 138.00 2 2.23 8.89 +* Angle PHI ILE 85 234.00 262.00 2 1.37 7.24 +* Angle PSI ILE 85 116.00 136.00 2 1.80 9.21 + * Angle PHI TYR 86 233.00 253.00 6 3.52 11.52 +++ + +* Angle PSI TYR 86 125.00 157.00 1 2.29 10.46 * Angle PSI ARG+ 90 109.00 147.00 20 33.57 37.11 ++++++++++*+++++++++ Angle PHI THR 91 224.00 256.00 2 1.53 7.30 * + Angle PHI VAL 94 223.00 261.00 2 3.23 8.93 * + 112 violated distance constraints. 32 violated van der Waals constraints. 55 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.67 +/- 0.16 A (0.42..1.22 A) Average heavy atom RMSD to mean : 1.46 +/- 0.16 A (1.22..1.82 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 0.66 0.94 0.91 0.73 0.90 1.37 0.80 0.75 1.01 0.99 0.71 0.99 0.82 1.01 0.79 0.88 0.94 0.82 0.53 2 1.65 0.43 0.82 0.90 0.91 0.82 1.27 0.71 0.76 0.97 0.99 0.76 0.91 0.78 1.02 0.82 0.70 0.90 0.72 0.46 3 1.73 1.51 0.78 0.82 0.85 0.71 1.25 0.66 0.82 0.85 0.89 0.75 0.96 0.78 0.97 0.99 0.73 0.83 0.70 0.42 4 2.11 2.05 2.10 1.06 1.10 0.75 1.43 0.95 0.88 0.60 0.81 0.81 1.07 1.03 1.00 1.03 1.04 0.87 0.96 0.63 5 1.99 2.06 1.95 2.36 0.97 0.81 1.40 0.84 0.68 1.01 0.96 1.05 0.89 0.82 1.02 1.08 1.13 1.01 0.98 0.66 6 1.93 2.04 2.10 2.49 2.11 0.99 1.46 0.95 0.96 1.01 0.86 0.77 1.18 1.09 0.88 1.04 1.05 1.02 0.84 0.68 7 2.00 1.96 1.91 2.10 2.05 2.07 1.31 0.96 0.86 0.65 0.80 0.90 0.94 0.98 1.06 0.98 1.03 0.75 1.09 0.58 8 2.26 2.26 2.16 2.39 2.29 2.52 2.11 1.50 1.58 1.38 1.25 1.52 1.52 1.49 1.75 1.46 1.43 1.26 1.55 1.22 9 1.74 1.59 1.73 2.05 1.79 2.19 2.08 2.37 0.78 1.09 1.03 1.00 0.92 0.85 1.00 1.04 0.88 1.00 0.68 0.61 10 1.67 2.00 1.96 2.19 1.93 2.26 2.21 2.62 1.77 1.03 1.00 0.85 0.94 0.76 0.83 0.86 1.09 0.99 0.88 0.59 11 2.23 2.14 2.20 1.65 2.30 2.29 1.81 2.30 2.23 2.48 0.73 0.95 1.01 1.11 1.11 1.08 1.13 0.88 1.13 0.69 12 1.93 2.10 2.07 1.98 1.90 2.04 1.70 2.01 2.03 2.21 1.95 0.95 1.23 1.18 1.05 1.03 1.16 0.86 1.01 0.69 13 1.91 2.06 1.97 2.03 2.14 1.95 1.89 2.35 1.99 2.00 2.26 1.81 1.16 0.91 0.81 0.89 0.89 1.00 0.80 0.60 14 1.87 1.90 1.99 2.02 2.13 2.39 2.32 2.57 1.84 2.04 2.12 2.19 2.26 0.82 1.19 1.02 1.14 1.06 1.18 0.78 15 1.94 1.89 1.89 2.27 2.01 2.22 2.30 2.57 1.63 1.85 2.47 2.26 1.92 2.01 1.00 0.90 1.00 1.13 0.90 0.66 16 2.07 2.04 2.17 2.31 2.29 2.00 2.19 2.74 2.06 2.09 2.37 2.17 1.69 2.20 2.00 1.10 1.25 1.10 0.92 0.79 17 1.91 1.91 2.03 2.12 2.38 2.27 1.94 2.37 2.11 1.94 2.25 2.03 1.93 2.15 2.03 2.21 1.05 1.02 1.09 0.72 18 2.02 1.78 2.12 2.43 2.38 2.24 2.22 2.61 2.12 2.38 2.36 2.40 2.31 2.39 2.32 2.31 2.30 1.16 0.91 0.75 19 2.19 2.14 2.04 2.33 2.23 2.24 1.81 2.25 2.30 2.45 2.14 1.93 2.16 2.38 2.53 2.35 2.10 2.45 1.12 0.69 20 1.96 1.89 1.92 2.27 2.14 2.12 2.40 2.62 1.59 1.99 2.47 2.19 1.92 2.15 1.48 1.94 2.16 2.28 2.51 0.67 mean 1.22 1.22 1.26 1.54 1.48 1.55 1.38 1.82 1.24 1.46 1.59 1.36 1.34 1.51 1.43 1.54 1.46 1.69 1.62 1.46 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.87 +/- 0.17 A (0.60..1.37 A) (heavy): 1.95 +/- 0.18 A (1.65..2.26 A) Structure 2 (bb ): 0.83 +/- 0.18 A (0.43..1.27 A) (heavy): 1.95 +/- 0.20 A (1.51..2.26 A) Structure 3 (bb ): 0.81 +/- 0.17 A (0.43..1.25 A) (heavy): 1.98 +/- 0.17 A (1.51..2.20 A) Structure 4 (bb ): 0.94 +/- 0.18 A (0.60..1.43 A) (heavy): 2.17 +/- 0.20 A (1.65..2.49 A) Structure 5 (bb ): 0.96 +/- 0.15 A (0.68..1.40 A) (heavy): 2.13 +/- 0.18 A (1.79..2.38 A) Structure 6 (bb ): 0.98 +/- 0.16 A (0.73..1.46 A) (heavy): 2.18 +/- 0.17 A (1.93..2.52 A) Structure 7 (bb ): 0.91 +/- 0.16 A (0.65..1.31 A) (heavy): 2.06 +/- 0.19 A (1.70..2.40 A) Structure 8 (bb ): 1.43 +/- 0.13 A (1.25..1.75 A) (heavy): 2.39 +/- 0.20 A (2.01..2.74 A) Structure 9 (bb ): 0.93 +/- 0.19 A (0.66..1.50 A) (heavy): 1.96 +/- 0.24 A (1.59..2.37 A) Structure 10 (bb ): 0.91 +/- 0.20 A (0.68..1.58 A) (heavy): 2.11 +/- 0.25 A (1.67..2.62 A) Structure 11 (bb ): 0.99 +/- 0.18 A (0.60..1.38 A) (heavy): 2.21 +/- 0.22 A (1.65..2.48 A) Structure 12 (bb ): 0.99 +/- 0.15 A (0.73..1.25 A) (heavy): 2.05 +/- 0.17 A (1.70..2.40 A) Structure 13 (bb ): 0.92 +/- 0.18 A (0.71..1.52 A) (heavy): 2.03 +/- 0.18 A (1.69..2.35 A) Structure 14 (bb ): 1.06 +/- 0.16 A (0.82..1.52 A) (heavy): 2.15 +/- 0.20 A (1.84..2.57 A) Structure 15 (bb ): 0.97 +/- 0.18 A (0.76..1.49 A) (heavy): 2.08 +/- 0.29 A (1.48..2.57 A) Structure 16 (bb ): 1.06 +/- 0.20 A (0.81..1.75 A) (heavy): 2.17 +/- 0.22 A (1.69..2.74 A) Structure 17 (bb ): 1.01 +/- 0.14 A (0.79..1.46 A) (heavy): 2.11 +/- 0.15 A (1.91..2.38 A) Structure 18 (bb ): 1.03 +/- 0.18 A (0.70..1.43 A) (heavy): 2.29 +/- 0.18 A (1.78..2.61 A) Structure 19 (bb ): 1.00 +/- 0.13 A (0.75..1.26 A) (heavy): 2.24 +/- 0.19 A (1.81..2.53 A) Structure 20 (bb ): 0.96 +/- 0.21 A (0.68..1.55 A) (heavy): 2.11 +/- 0.29 A (1.48..2.62 A) Mean structure (bb ): 0.67 +/- 0.16 A (0.42..1.22 A) (heavy): 1.46 +/- 0.16 A (1.22..1.82 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 7.72 8.09 0.00 0.00 2 ALA : 7.39 7.48 0.82 1.37 3 ASP- : 6.69 7.08 0.85 2.42 4 THR : 6.15 6.74 1.17 2.31 5 GLY : 4.63 4.50 0.74 0.94 6 GLU- : 2.66 3.22 0.60 1.51 7 VAL : 1.70 1.84 0.13 0.42 8 GLN : 1.02 1.43 0.09 1.12 9 PHE : 0.72 1.86 0.16 1.92 10 MET : 0.69 1.26 0.11 1.05 11 LYS+ : 0.60 1.46 0.08 1.29 12 PRO : 0.55 0.70 0.05 0.09 13 PHE : 0.54 2.36 0.09 1.70 14 ILE : 0.37 0.91 0.08 0.79 15 SER : 0.39 0.67 0.04 0.47 16 GLU- : 0.35 0.84 0.02 0.66 17 LYS+ : 0.29 0.60 0.02 0.52 18 SER : 0.25 0.52 0.01 0.45 19 SER : 0.29 0.54 0.01 0.41 20 LYS+ : 0.30 0.92 0.01 0.80 21 SER : 0.26 0.59 0.02 0.49 22 LEU : 0.30 0.88 0.08 0.84 23 GLU- : 0.37 0.99 0.07 0.92 24 ILE : 0.37 0.69 0.09 0.54 25 PRO : 0.56 0.61 0.05 0.08 26 LEU : 0.74 1.20 0.05 0.87 27 GLY : 0.89 0.89 0.05 0.06 28 PHE : 0.68 2.21 0.07 1.68 29 ASN : 0.79 1.22 0.08 0.87 30 GLU- : 0.94 1.76 0.10 0.84 31 TYR : 0.82 2.07 0.12 1.89 32 PHE : 0.81 1.86 0.21 1.21 33 PRO : 0.66 0.73 0.07 0.14 34 ALA : 0.78 0.80 0.05 0.07 35 PRO : 1.10 1.23 0.07 0.10 36 PHE : 0.82 1.63 0.05 1.00 37 PRO : 0.52 0.61 0.07 0.11 38 ILE : 0.67 0.93 0.12 0.50 39 THR : 0.67 0.79 0.09 0.24 40 VAL : 0.55 0.84 0.04 0.51 41 ASP- : 0.44 0.97 0.06 0.73 42 LEU : 0.39 0.71 0.07 0.59 43 LEU : 0.41 0.88 0.07 0.74 44 ASP- : 0.54 1.27 0.09 1.09 45 TYR : 0.81 2.55 0.11 2.51 46 SER : 1.03 1.27 0.24 0.51 47 GLY : 0.95 0.98 0.15 0.18 48 ARG+ : 0.74 1.81 0.08 1.55 49 SER : 0.61 0.75 0.13 0.27 50 TRP : 0.64 1.01 0.11 1.45 51 THR : 0.64 1.04 0.09 0.68 52 VAL : 0.50 0.74 0.09 0.43 53 ARG+ : 0.40 1.43 0.08 1.33 54 MET : 0.36 0.96 0.08 1.00 55 LYS+ : 0.34 1.07 0.07 0.92 56 LYS+ : 0.37 0.86 0.04 0.67 57 ARG+ : 0.49 1.35 0.04 1.19 58 GLY : 0.53 0.53 0.04 0.07 59 GLU- : 0.53 1.38 0.03 1.14 60 LYS+ : 0.51 1.61 0.09 1.36 61 VAL : 0.44 0.87 0.08 0.70 62 PHE : 0.33 1.03 0.03 0.93 63 LEU : 0.31 0.77 0.05 0.72 64 THR : 0.33 0.69 0.07 0.60 65 VAL : 0.35 0.80 0.02 0.68 66 GLY : 0.41 0.43 0.03 0.06 67 TRP : 0.39 0.50 0.03 0.40 68 GLU- : 0.35 1.06 0.04 0.96 69 ASN : 0.33 0.68 0.03 0.57 70 PHE : 0.33 1.84 0.02 1.86 71 VAL : 0.32 0.41 0.02 0.19 72 LYS+ : 0.38 1.59 0.02 1.57 73 ASP- : 0.45 0.89 0.01 0.78 74 ASN : 0.48 0.87 0.02 0.66 75 ASN : 0.41 0.83 0.02 0.66 76 LEU : 0.32 0.75 0.02 0.66 77 GLU- : 0.31 1.08 0.02 0.99 78 ASP- : 0.40 1.14 0.07 1.06 79 GLY : 0.58 0.59 0.09 0.14 80 LYS+ : 0.56 1.41 0.12 1.25 81 TYR : 0.47 1.72 0.10 2.04 82 LEU : 0.61 1.21 0.11 1.15 83 GLN : 0.56 1.22 0.11 1.05 84 PHE : 0.74 2.07 0.12 1.92 85 ILE : 0.86 1.09 0.11 0.53 86 TYR : 1.18 3.59 0.22 2.63 87 ASP- : 1.09 1.95 0.45 1.27 88 ARG+ : 0.93 2.39 0.33 2.27 89 ASP- : 0.83 1.08 0.12 0.69 90 ARG+ : 0.80 1.40 0.06 1.01 91 THR : 0.60 0.73 0.09 0.30 92 PHE : 0.48 1.30 0.09 1.13 93 TYR : 0.42 1.63 0.05 1.53 94 VAL : 0.46 0.65 0.06 0.30 95 ILE : 0.46 0.75 0.08 0.50 96 ILE : 0.58 0.81 0.06 0.44 97 TYR : 0.84 1.46 0.12 1.39 98 GLY : 1.12 1.22 0.21 0.49 99 HIS : 1.27 2.69 0.35 1.69 100 ASN : 1.40 1.99 0.53 1.57 101 MET : 2.81 4.12 0.84 3.14 102 CYS : 4.21 4.84 0.00 0.00