Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 71.68 56 34.9 1.62 5 10.0 0.44 22 709.4121.48 2 72.10 53 34.9 1.65 6 10.5 0.44 26 692.9121.62 3 72.18 60 36.8 1.63 5 10.1 0.44 25 682.6121.39 4 72.57 62 36.2 1.63 6 11.0 0.45 22 699.5120.78 5 72.61 63 36.9 1.65 5 11.4 0.48 25 683.7119.96 6 72.75 63 37.0 1.63 6 10.9 0.43 25 709.6121.88 7 73.09 63 37.9 1.68 7 11.7 0.50 21 670.0117.32 8 73.23 65 37.7 1.67 7 12.1 0.48 24 689.3118.66 9 73.26 64 38.9 1.82 5 10.0 0.47 23 686.8119.54 10 73.43 61 37.0 1.64 6 11.3 0.44 30 723.1121.33 11 73.57 61 37.9 1.61 6 11.4 0.42 27 725.8122.90 12 73.59 66 37.6 1.63 10 11.5 0.46 26 705.8120.12 13 73.62 64 38.2 1.67 6 13.0 0.49 24 721.1117.82 14 73.64 69 39.1 1.62 7 11.0 0.44 20 684.7121.32 15 73.68 65 38.2 1.66 7 11.5 0.45 22 688.6121.14 16 73.75 64 37.9 1.69 5 12.2 0.48 27 716.6118.38 17 73.77 65 39.0 1.70 5 12.4 0.48 25 705.5118.34 18 73.86 62 38.1 1.71 10 12.8 0.53 25 663.8115.80 19 73.88 59 36.4 1.63 8 12.8 0.53 25 745.7120.51 20 73.95 67 38.3 1.63 7 12.1 0.49 22 683.9118.39 Ave 73.21 63 37.5 1.66 6 11.5 0.47 24 699.4119.93 +/- 0.65 4 1.2 0.05 1 0.9 0.03 2 20.0 1.79 Min 71.68 53 34.9 1.61 5 10.0 0.42 20 663.8115.80 Max 73.95 69 39.1 1.82 10 13.0 0.53 30 745.7122.90 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 HB3 PHE 9 - HN MET 10 3.89 2 0.05 0.34 +* Upper HA MET 10 - HA GLN 83 3.58 2 0.03 0.26 *+ Upper HA PHE 13 - HB ILE 14 4.23 7 0.18 0.32 +++ + + +* Upper HA SER 15 - HN LYS+ 17 3.58 18 0.37 0.48 +++++ ++++*+++ +++++ Upper HN LYS+ 17 - HB2 SER 18 4.14 1 0.05 0.27 * Upper HN ILE 24 - HA PRO 25 3.79 20 1.10 1.19 ++++++++++++++++++*+ Upper HA GLU- 30 - HN TYR 31 3.21 20 0.33 0.43 +++++++++*++++++++++ Upper HN PHE 36 - HB2 PRO 37 3.83 20 1.66 1.82 ++++++++*+++++++++++ Upper HN PHE 36 - HB3 PRO 37 3.83 20 0.64 0.78 ++++++++*+++++++++++ Upper HN TYR 31 - HA PHE 32 3.92 20 0.49 0.69 ++++++*+++++++++++++ Upper HA PRO 33 - HN THR 39 4.07 20 1.23 1.38 ++++++++*+++++++++++ Upper HA PRO 33 - HN ILE 38 3.39 20 0.88 0.99 +*++++++++++++++++++ Upper HB3 PRO 33 - HA ALA 34 4.54 20 1.16 1.18 +++++++++++++*++++++ Upper HA ASP- 41 - HA THR 51 3.70 2 0.09 0.23 + * Upper HB2 LYS+ 56 - HN ARG+ 57 3.92 2 0.05 0.25 + * Upper HA THR 64 - HA VAL 65 3.95 20 0.34 0.39 +++++++++++*++++++++ Upper HA VAL 65 - HN GLU- 68 3.42 2 0.16 0.22 *+ Upper HN ASN 75 - HB3 ASN 75 3.67 5 0.21 0.41 + + + *+ Upper HB2 GLU- 77 - HN ASP- 78 3.55 1 0.02 0.20 * Upper HN ASP- 89 - HB3 ASP- 89 3.42 20 0.30 0.38 +++++++*++++++++++++ Upper HB VAL 7 - HE ARG+ 90 5.22 5 0.13 0.32 * + + ++ Upper HG2 PRO 33 - HD3 PRO 35 5.98 20 0.51 0.56 ++++*+++++++++++++++ Upper HB3 PRO 33 - HD3 PRO 35 6.01 20 1.08 1.11 +++++++++++++++++*++ Upper HB3 PRO 33 - HD2 PRO 35 6.01 6 0.18 0.24 ++ + + * + Upper HN ILE 38 - HG13 ILE 38 4.29 1 0.02 0.41 * Upper HN ILE 24 - HB VAL 61 5.50 1 0.02 0.22 * Upper HA TRP 67 - HE3 TRP 67 3.95 1 0.03 0.23 * Upper HG3 PRO 33 - HA LYS+ 55 5.47 18 0.34 0.50 ++++++++++ ++++++* + Upper HD3 PRO 33 - QG PRO 35 6.38 7 0.20 0.38 + + + ++* + Upper QG2 VAL 7 - HG2 ARG+ 88 8.25 1 0.03 0.37 * Upper QG2 VAL 7 - HG3 ARG+ 88 8.25 1 0.04 0.28 * Upper HG3 PRO 33 - QE MET 54 4.08 1 0.04 0.24 * Upper HN LYS+ 55 - QG1 VAL 61 5.44 3 0.08 0.40 + * + Upper QG1 VAL 7 - HG3 ARG+ 88 8.25 2 0.07 0.25 + * Upper HA ASP- 3 - HN THR 4 3.27 1 0.01 0.29 * Upper HN VAL 7 - HN TYR 86 4.04 9 0.21 0.74 ++ + + + + ++* Upper HN VAL 7 - HN GLN 8 4.26 1 0.04 0.25 * Upper HN GLN 8 - HN TYR 86 4.60 17 0.35 0.49 ++++++++++++++*+ + Upper HB VAL 7 - HN GLN 8 3.36 1 0.02 0.21 * Upper HN PHE 9 - HN PHE 84 4.14 2 0.03 0.24 *+ Upper HN PHE 9 - HN ILE 85 4.54 14 0.24 0.38 +++++ ++++ + ++ + * Upper HN PHE 9 - HA ILE 85 4.60 3 0.04 0.30 * ++ Upper HN ILE 14 - HN SER 15 4.23 2 0.04 0.29 + * Upper HN GLU- 16 - HN SER 19 4.57 20 0.31 0.37 ++++*+++++++++++++++ Upper HN ILE 14 - HN LYS+ 17 4.17 3 0.09 0.22 * ++ Upper HN SER 18 - HA SER 19 4.10 20 0.47 0.65 ++++++++++++*+++++++ Upper HN SER 19 - HA LYS+ 20 4.42 20 0.53 0.55 ++*+++++++++++++++++ Upper HA LYS+ 17 - HN LYS+ 20 4.17 18 0.29 0.47 +++++++++ *+++++++ + Upper HA SER 18 - HN SER 21 3.95 1 0.02 0.23 * Upper HN SER 21 - HA LEU 22 4.29 20 0.27 0.29 +++++++++++++++++++* Upper HA SER 19 - HN SER 21 4.32 20 0.38 0.73 +++++*++++++++++++++ Upper HN SER 21 - HA GLU- 68 3.95 18 0.30 0.48 + +++++++++ +++*++++ Upper HB2 LYS+ 20 - HN SER 21 3.89 20 0.41 0.65 ++*+++++++++++++++++ Upper HB3 LYS+ 20 - HN SER 21 3.89 20 0.39 0.49 +++++++++++++++++*++ Upper HN LEU 22 - HA PHE 62 4.76 4 0.13 0.27 + * + + Upper HN LEU 22 - HA THR 64 4.38 20 0.53 0.71 +*++++++++++++++++++ Upper HN ILE 24 - HN PHE 62 4.35 13 0.23 0.42 + ++++ ++ + ++ +*+ Upper HB3 PRO 25 - HN PHE 28 4.60 7 0.14 0.33 + ++* + + + Upper HA ALA 34 - HN PHE 36 3.42 20 0.32 0.37 ++++*+++++++++++++++ Upper QB PHE 32 - HN PHE 36 4.52 20 0.64 0.90 ++++++++++++++*+++++ Upper HN ILE 38 - HB ILE 38 3.24 20 0.32 0.43 +++++++*++++++++++++ Upper HB ILE 38 - HN THR 39 3.42 1 0.02 0.41 * Upper HB THR 39 - HN VAL 40 3.64 2 0.05 0.26 + * Upper HN ASP- 44 - HN VAL 94 4.20 2 0.11 0.45 + * Upper HN SER 46 - HN ARG+ 48 3.73 8 0.15 0.53 + ++ ++ ++ * Upper HN ARG+ 48 - HN SER 49 3.95 20 0.65 0.66 ++++++*+++++++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.86 1 0.08 0.20 * Upper HN TRP 50 - HN THR 51 4.17 3 0.10 0.23 + + * Upper HN LYS+ 55 - HA LYS+ 56 4.07 20 0.66 0.73 ++++++++*+++++++++++ Upper HN LYS+ 55 - HA THR 64 4.20 20 0.48 0.69 ++++++++++++++*+++++ Upper HN LYS+ 56 - HN ARG+ 57 3.98 20 0.29 0.39 ++++++++*+++++++++++ Upper HN ARG+ 57 - HA LYS+ 60 3.76 20 0.71 0.84 +++++++++++*++++++++ Upper HB2 LYS+ 60 - HN VAL 61 4.26 2 0.07 0.23 + * Upper HA1 GLY 58 - HN LYS+ 60 4.35 3 0.16 0.22 + * + Upper HA2 GLY 58 - HN LYS+ 60 4.35 2 0.04 0.47 * + Upper HN LYS+ 60 - HN VAL 61 4.10 19 0.33 0.42 +++*++++ +++++++++++ Upper HA ARG+ 53 - HN THR 64 4.20 20 0.40 0.51 ++++++++++++++++*+++ Upper HN ASN 69 - HN LYS+ 72 4.54 1 0.13 0.21 * Upper HA ASN 75 - HN LEU 76 3.30 20 0.36 0.36 +++++++++++++++++++* Upper HN ASN 75 - HN LEU 76 3.45 16 0.23 0.26 ++ ++++ ++*+++ ++ ++ Upper HN ASN 74 - HN LEU 76 4.29 2 0.14 0.28 +* Upper HN PHE 70 - HA VAL 71 4.32 20 0.73 0.77 ++++++++++++++++*+++ Upper HA ASN 69 - HN ASP- 73 3.89 4 0.16 0.30 * ++ + Upper HN ILE 14 - HN ASP- 78 4.14 20 0.39 0.61 +++++++++++++++++++* Upper HN PHE 13 - HN TYR 81 4.38 13 0.29 0.73 ++++++ + ++* +++ Upper HN TYR 86 - HN ASP- 87 4.29 8 0.19 0.29 + + ++ *+++ Upper HN ASP- 89 - HA ARG+ 90 4.32 19 0.27 0.43 *+++++++++++++++++ + Upper HN ASP- 89 - HB THR 91 4.38 13 0.21 0.51 + ++++ + +++++*+ Upper HN ASP- 89 - HN ARG+ 90 3.79 19 0.49 0.55 + *+++++++++++++++++ Upper HN ARG+ 90 - HN THR 91 3.55 19 0.33 0.37 + +++++*++++++++++++ Upper HN ASP- 89 - HN THR 91 3.92 19 0.35 0.48 ++++++++++++++++++* Upper HN ARG+ 90 - HB THR 91 4.23 4 0.16 0.44 + + + * Upper HB2 ASP- 89 - HN THR 91 4.07 20 0.43 0.52 +++++++++*++++++++++ Upper HB3 ASP- 89 - HN THR 91 4.07 19 0.30 0.84 +*+++++++ ++++++++++ Upper HN ILE 96 - HB ILE 96 3.36 1 0.02 0.26 * Upper HB2 PRO 33 - HN ILE 38 5.31 20 0.76 0.90 ++++++++*+++++++++++ Upper HN TYR 81 - HG LEU 82 4.72 1 0.09 0.22 * Upper HB ILE 85 - HN TYR 93 4.72 4 0.13 0.44 + + + * Upper QG2 ILE 24 - HN PHE 28 6.28 1 0.02 0.33 * Upper HN LYS+ 55 - QG2 VAL 61 5.44 2 0.10 0.34 + * Upper QE PHE 9 - HN PHE 84 7.62 1 0.01 0.27 * Upper QG1 VAL 7 - HG2 ARG+ 88 8.25 1 0.02 0.25 * Upper QB PRO 33 - HA ALA 34 4.26 15 0.22 0.25 ++++ + +++++ *++ ++ Upper HB2 PRO 33 - HD3 PRO 35 6.01 20 0.24 0.27 +*++++++++++++++++++ Upper QG PRO 33 - HN ALA 34 4.61 20 0.41 0.42 ++++++++++++++*+++++ Upper QG PRO 33 - QD PRO 35 4.86 20 0.34 0.38 ++++*+++++++++++++++ Upper HG3 PRO 33 - HD2 PRO 35 5.98 20 0.76 0.83 +++++++++++++++++*++ Upper HG3 PRO 33 - HD3 PRO 35 5.98 20 1.60 1.69 +++++++++++++++++*++ Upper HN PHE 36 - QB PRO 37 3.62 20 0.67 0.80 ++++++++*+++++++++++ Upper QE MET 54 - QG LYS+ 56 4.46 1 0.04 0.33 * Upper HN LYS+ 55 - QG LYS+ 56 5.42 1 0.03 0.21 * Upper QB LYS+ 55 - HN ARG+ 57 4.49 15 0.24 0.39 ++ + +++++ ++ ++*+ + Upper QB GLU- 77 - HN LYS+ 80 5.23 5 0.15 0.32 + + * + + Upper HA ARG+ 88 - QD ARG+ 88 4.02 1 0.01 0.23 * Upper QB PHE 92 - HN VAL 94 4.74 1 0.12 0.24 * VdW HN VAL 7 - HA TYR 86 1.95 1 0.05 0.22 * VdW N VAL 7 - HB2 TYR 86 2.30 1 0.02 0.23 * VdW C VAL 7 - HG21 VAL 7 2.40 1 0.02 0.33 * VdW O VAL 7 - HB3 TYR 86 2.20 2 0.06 0.29 * + VdW HN PHE 9 - HA PHE 84 1.95 1 0.03 0.21 * VdW O ILE 14 - N SER 18 2.50 3 0.13 0.23 * ++ VdW HA SER 18 - O SER 21 2.20 4 0.14 0.29 + + +* VdW HN LYS+ 20 - HN SER 21 1.90 2 0.09 0.45 + * VdW O LEU 22 - N LEU 63 2.50 1 0.08 0.22 * VdW C ILE 24 - HG21 ILE 24 2.40 1 0.01 0.21 * VdW HA ASN 29 - CG PHE 32 2.40 1 0.04 0.31 * VdW HA ASN 29 - HB2 PHE 32 2.00 7 0.17 0.38 + * +++ ++ VdW OD1 ASN 29 - N GLU- 30 2.50 1 0.02 0.21 * VdW HA PHE 32 - HD1 PHE 32 2.00 2 0.03 0.37 + * VdW HB3 PHE 32 - HD2 PRO 33 2.00 6 0.12 0.35 + + *+ + + VdW C ALA 34 - HN PHE 36 2.35 11 0.20 0.24 ++++ + * ++ + + + VdW CB ALA 34 - HD3 PRO 35 2.40 20 0.46 0.53 +++++++++++++++++*++ VdW CB ALA 34 - CD PRO 35 2.80 4 0.17 0.25 + + * + VdW HB1 ALA 34 - HD3 PRO 35 2.00 18 0.33 0.43 ++++++*++++ ++++ +++ VdW HB1 ALA 34 - CD PRO 35 2.40 1 0.04 0.20 * VdW HB3 ALA 34 - HD3 PRO 35 2.00 8 0.14 0.41 + ++ + + +* + VdW HB2 ALA 34 - HD3 PRO 35 2.00 14 0.27 0.46 ++ + + + ++++++*++ VdW O ARG+ 53 - N THR 64 2.50 1 0.13 0.21 * VdW C MET 54 - SD MET 54 3.00 1 0.04 0.21 * VdW HA MET 54 - HN THR 64 1.95 2 0.08 0.23 * + VdW N ARG+ 57 - O LYS+ 60 2.50 5 0.15 0.25 + +++ * VdW HN TYR 86 - HD1 TYR 86 1.95 1 0.02 0.27 * VdW HA TYR 86 - HD2 TYR 86 2.00 1 0.01 0.25 * VdW CE1 TYR 86 - HB2 ASP- 89 2.35 1 0.02 0.31 * VdW HN ASP- 87 - HN ARG+ 88 1.90 1 0.02 0.25 * VdW HB3 ASP- 89 - HN ARG+ 90 1.95 5 0.17 0.53 ++ + +* VdW HD2 ARG+ 90 - HH22 ARG+ 90 1.95 1 0.03 0.22 * Angle PHI VAL 7 213.00 271.00 3 1.83 7.33 + *+ Angle PSI VAL 7 141.00 161.00 10 5.93 13.10 + + ++++ *++ + Angle PHI GLN 8 224.00 260.00 9 3.52 11.50 ++ + + + *+ + + Angle PSI GLN 8 146.00 172.00 1 1.08 6.95 * Angle PHI PHE 9 190.00 234.00 1 0.91 5.30 * Angle PSI PHE 9 150.00 170.00 1 0.89 6.21 * Angle PHI PHE 13 227.00 293.00 1 0.79 5.64 * Angle PHI ILE 14 232.00 270.00 17 7.12 12.57 ++++++ + ++++*+++++ Angle PHI LYS+ 17 250.00 290.00 15 5.82 9.28 + ++ *++++++ +++++ Angle PHI SER 21 200.00 268.00 3 2.71 6.75 + *+ Angle PSI SER 21 142.00 168.00 10 4.62 7.95 + ++++*++ + + Angle PHI ILE 24 247.00 301.00 19 6.74 8.87 +++++++*++++++++++ + Angle PSI ILE 24 110.00 132.00 2 1.85 8.35 * + Angle PSI LEU 26 313.00 337.00 1 0.71 6.32 * Angle PHI PHE 28 272.00 306.00 1 1.78 6.64 * Angle PSI PHE 28 309.00 339.00 9 4.35 9.55 + ++ + +* +++ Angle PHI ASN 29 284.00 304.00 6 3.04 6.77 + + ++ +* Angle PSI ASN 29 314.00 336.00 5 2.94 9.04 ++ + * + Angle PHI GLU- 30 281.00 305.00 1 1.50 5.56 * Angle PSI GLU- 30 314.00 348.00 1 0.84 9.70 * Angle PHI TYR 31 253.00 291.00 17 6.55 9.71 ++++++++++ + ++*+++ Angle PSI PRO 33 137.00 161.00 20 37.90 43.04 +++++++++++++*++++++ Angle PHI ALA 34 211.00 263.00 20 52.50 61.64 +++++++++++++++++*++ Angle PSI ALA 34 132.00 160.00 20 119.78 122.90 ++++++++++*+++++++++ Angle PSI PRO 35 131.00 155.00 20 115.43 120.83 +++++++++*++++++++++ Angle PHI PHE 36 224.00 290.00 20 53.11 56.35 +*++++++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 37.18 39.51 +++++++++++++++++++* Angle PSI PRO 37 137.00 159.00 5 4.57 10.04 + + * ++ Angle PHI THR 39 206.00 248.00 20 18.50 21.22 ++++++++*+++++++++++ Angle PHI VAL 40 212.00 240.00 6 4.46 7.83 + +++ *+ Angle PSI VAL 40 140.00 162.00 20 11.77 13.55 +++++*++++++++++++++ Angle PHI ASP- 41 218.00 250.00 20 10.56 13.07 ++++++++++++++*+++++ Angle PHI ARG+ 48 271.00 299.00 1 2.64 8.82 * Angle PSI ARG+ 57 99.00 131.00 5 3.67 6.13 + * + + + Angle PSI GLU- 59 320.00 2.00 10 4.58 8.12 + ++++ +* + ++ Angle PHI LYS+ 60 191.00 245.00 2 2.25 7.17 * + Angle PSI VAL 61 122.00 148.00 6 3.21 9.87 + + +* + + Angle PHI PHE 62 219.00 251.00 8 4.44 8.24 * + + ++ + ++ Angle PSI PHE 62 133.00 161.00 2 2.59 6.78 + * Angle PHI LEU 63 258.00 278.00 9 5.14 10.51 * + + ++++ + + Angle PSI LEU 63 104.00 142.00 3 1.38 5.95 ++ * Angle PHI ASN 69 283.00 303.00 2 1.60 5.21 * + Angle PHI PHE 70 287.10 307.10 1 3.21 5.12 * Angle PSI ASP- 73 321.00 341.00 19 6.98 9.13 ++++++++++++++++ +*+ Angle PHI ASN 74 255.00 275.00 20 7.69 9.27 ++++++++++++*+++++++ Angle PHI LEU 76 50.00 70.00 19 7.90 9.96 +++++++++++++* +++++ Angle PSI LEU 76 7.00 49.00 2 2.78 8.32 * + Angle PHI GLU- 77 217.00 253.00 1 2.24 5.37 * Angle PHI ASP- 78 273.00 307.00 13 6.48 10.69 ++ ++* +++ ++++ + Angle PSI ASP- 78 121.00 141.00 1 1.05 6.64 * Angle PHI TYR 81 221.00 267.00 2 0.80 8.93 + * Angle PHI PHE 84 232.00 258.00 1 1.85 7.78 * Angle PSI PHE 84 118.00 138.00 1 1.20 5.79 * Angle PHI ILE 85 234.00 262.00 3 2.92 9.76 + * + Angle PHI TYR 86 233.00 253.00 5 2.27 7.40 ++* ++ Angle PSI ARG+ 90 109.00 147.00 20 28.31 30.77 *+++++++++++++++++++ Angle PHI THR 91 224.00 256.00 1 1.35 7.51 * Angle PSI THR 91 118.00 140.00 3 2.01 6.67 ++ * Angle PHI PHE 92 232.00 254.00 2 1.94 6.09 * + 115 violated distance constraints. 32 violated van der Waals constraints. 59 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.77 +/- 0.15 A (0.56..1.07 A) Average heavy atom RMSD to mean : 1.52 +/- 0.14 A (1.22..1.77 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 0.77 0.66 0.66 0.96 1.14 1.22 0.85 0.65 1.04 1.13 0.79 1.35 0.70 1.47 1.04 1.20 1.09 0.86 1.57 0.65 2 1.64 1.17 1.17 1.16 1.56 1.40 0.84 1.05 0.90 1.54 0.91 1.68 1.02 1.77 1.35 1.41 1.47 0.85 1.84 0.99 3 1.89 2.24 0.58 1.01 0.90 1.17 0.95 0.87 1.06 1.04 0.72 1.19 0.62 1.29 1.08 1.19 0.89 0.92 1.36 0.59 4 1.81 2.18 1.75 1.02 0.91 1.21 0.99 0.71 1.24 1.07 0.82 1.21 0.69 1.31 1.11 1.29 0.97 0.96 1.38 0.65 5 2.09 2.13 2.11 2.35 1.08 0.72 0.87 1.06 1.07 0.89 0.99 0.94 1.06 1.10 0.71 0.76 0.79 1.17 1.18 0.56 6 2.34 2.63 1.84 2.17 2.29 1.19 1.30 1.11 1.50 1.01 1.15 0.90 0.93 0.95 1.13 1.18 0.92 1.38 1.19 0.80 7 2.33 2.44 2.18 2.35 1.82 2.31 1.13 1.18 1.35 0.95 1.24 0.99 1.26 1.04 0.88 0.81 0.79 1.41 0.87 0.75 8 1.86 2.03 2.07 1.82 2.30 2.39 2.37 1.10 0.69 1.28 0.75 1.28 0.94 1.38 1.05 1.11 1.13 0.89 1.54 0.70 9 1.72 1.90 2.10 1.82 2.21 2.23 2.29 2.07 1.37 1.13 1.05 1.39 0.85 1.28 1.11 1.25 1.07 1.15 1.42 0.75 10 2.07 2.12 1.74 2.06 2.01 2.35 2.24 1.81 2.42 1.50 0.72 1.50 1.06 1.64 1.24 1.29 1.28 0.87 1.71 0.93 11 2.33 2.79 2.21 2.40 2.21 2.33 2.20 2.66 2.31 2.57 1.31 0.96 1.12 1.10 0.80 0.82 0.87 1.50 1.14 0.78 12 1.87 2.07 1.63 1.71 2.00 2.19 2.14 1.93 2.00 1.55 2.36 1.26 0.67 1.42 1.15 1.26 1.04 0.66 1.49 0.67 13 2.36 2.59 2.13 2.12 2.10 2.08 2.02 2.19 2.41 2.25 2.24 2.05 1.25 1.03 0.93 0.90 0.83 1.63 0.93 0.86 14 2.21 2.39 1.59 2.03 2.44 1.90 2.43 2.23 2.33 2.05 2.28 1.81 2.19 1.39 1.16 1.24 1.09 0.84 1.45 0.65 15 2.46 2.65 2.27 2.44 1.94 1.86 1.98 2.34 2.25 2.43 2.31 2.32 1.94 2.45 1.05 1.14 0.89 1.67 1.07 0.98 16 2.40 2.58 2.15 2.25 2.03 2.35 1.92 2.43 2.30 2.29 1.87 2.22 2.22 2.36 2.19 0.59 0.78 1.42 1.23 0.68 17 2.45 2.56 2.35 2.55 2.02 2.44 1.86 2.52 2.52 2.41 1.94 2.39 2.22 2.52 2.29 1.61 0.92 1.51 1.12 0.77 18 2.28 2.64 1.77 2.08 2.04 2.11 1.93 2.22 2.34 2.03 2.25 1.94 1.95 2.18 1.98 2.14 2.23 1.30 0.92 0.61 19 2.09 2.12 1.68 2.16 2.26 2.32 2.52 2.15 2.53 1.82 2.73 1.93 2.52 2.04 2.64 2.61 2.64 2.20 1.79 0.93 20 2.78 2.91 2.26 2.22 2.36 2.40 1.86 2.55 2.57 2.46 2.53 2.39 2.07 2.51 2.18 2.27 2.41 1.91 2.70 1.07 mean 1.47 1.73 1.22 1.40 1.43 1.57 1.47 1.53 1.56 1.44 1.71 1.27 1.50 1.53 1.60 1.55 1.68 1.40 1.66 1.77 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.01 +/- 0.28 A (0.65..1.57 A) (heavy): 2.16 +/- 0.30 A (1.64..2.78 A) Structure 2 (bb ): 1.26 +/- 0.33 A (0.77..1.84 A) (heavy): 2.35 +/- 0.34 A (1.64..2.91 A) Structure 3 (bb ): 0.98 +/- 0.22 A (0.58..1.36 A) (heavy): 2.00 +/- 0.25 A (1.59..2.35 A) Structure 4 (bb ): 1.02 +/- 0.24 A (0.58..1.38 A) (heavy): 2.12 +/- 0.25 A (1.71..2.55 A) Structure 5 (bb ): 0.98 +/- 0.15 A (0.71..1.18 A) (heavy): 2.14 +/- 0.16 A (1.82..2.44 A) Structure 6 (bb ): 1.13 +/- 0.20 A (0.90..1.56 A) (heavy): 2.24 +/- 0.21 A (1.84..2.63 A) Structure 7 (bb ): 1.10 +/- 0.21 A (0.72..1.41 A) (heavy): 2.17 +/- 0.22 A (1.82..2.52 A) Structure 8 (bb ): 1.06 +/- 0.23 A (0.69..1.54 A) (heavy): 2.21 +/- 0.25 A (1.81..2.66 A) Structure 9 (bb ): 1.10 +/- 0.21 A (0.65..1.42 A) (heavy): 2.23 +/- 0.24 A (1.72..2.57 A) Structure 10 (bb ): 1.21 +/- 0.29 A (0.69..1.71 A) (heavy): 2.14 +/- 0.28 A (1.55..2.57 A) Structure 11 (bb ): 1.11 +/- 0.23 A (0.80..1.54 A) (heavy): 2.34 +/- 0.24 A (1.87..2.79 A) Structure 12 (bb ): 1.02 +/- 0.27 A (0.66..1.49 A) (heavy): 2.03 +/- 0.25 A (1.55..2.39 A) Structure 13 (bb ): 1.17 +/- 0.26 A (0.83..1.68 A) (heavy): 2.19 +/- 0.18 A (1.94..2.59 A) Structure 14 (bb ): 1.02 +/- 0.25 A (0.62..1.45 A) (heavy): 2.21 +/- 0.25 A (1.59..2.52 A) Structure 15 (bb ): 1.26 +/- 0.25 A (0.89..1.77 A) (heavy): 2.26 +/- 0.23 A (1.86..2.65 A) Structure 16 (bb ): 1.04 +/- 0.21 A (0.59..1.42 A) (heavy): 2.22 +/- 0.24 A (1.61..2.61 A) Structure 17 (bb ): 1.10 +/- 0.24 A (0.59..1.51 A) (heavy): 2.31 +/- 0.27 A (1.61..2.64 A) Structure 18 (bb ): 1.00 +/- 0.19 A (0.78..1.47 A) (heavy): 2.12 +/- 0.20 A (1.77..2.64 A) Structure 19 (bb ): 1.20 +/- 0.34 A (0.66..1.79 A) (heavy): 2.30 +/- 0.31 A (1.68..2.73 A) Structure 20 (bb ): 1.33 +/- 0.29 A (0.87..1.84 A) (heavy): 2.39 +/- 0.27 A (1.86..2.91 A) Mean structure (bb ): 0.77 +/- 0.15 A (0.56..1.07 A) (heavy): 1.52 +/- 0.14 A (1.22..1.77 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 4.82 5.52 0.00 0.00 2 ALA : 4.30 4.47 0.61 1.01 3 ASP- : 4.01 4.82 0.58 2.01 4 THR : 3.84 4.28 0.67 1.31 5 GLY : 3.28 3.12 0.52 0.75 6 GLU- : 1.99 2.24 0.43 1.20 7 VAL : 1.15 1.27 0.15 0.40 8 GLN : 0.88 1.39 0.14 1.26 9 PHE : 0.84 2.07 0.13 1.97 10 MET : 0.84 1.27 0.08 1.12 11 LYS+ : 0.68 1.24 0.08 0.98 12 PRO : 0.57 0.66 0.05 0.07 13 PHE : 0.52 1.76 0.11 1.27 14 ILE : 0.37 0.78 0.10 0.58 15 SER : 0.40 0.67 0.05 0.46 16 GLU- : 0.54 1.12 0.04 0.78 17 LYS+ : 0.55 1.48 0.08 1.02 18 SER : 0.43 0.51 0.07 0.10 19 SER : 0.35 0.59 0.03 0.35 20 LYS+ : 0.38 1.01 0.04 0.88 21 SER : 0.44 0.47 0.03 0.10 22 LEU : 0.58 1.00 0.06 0.79 23 GLU- : 0.77 1.73 0.06 1.39 24 ILE : 0.79 1.06 0.06 0.68 25 PRO : 0.99 1.07 0.06 0.09 26 LEU : 0.89 1.08 0.06 0.40 27 GLY : 1.03 1.04 0.05 0.06 28 PHE : 1.04 2.13 0.07 1.42 29 ASN : 0.83 1.27 0.06 0.92 30 GLU- : 0.93 1.43 0.07 1.05 31 TYR : 1.22 2.19 0.11 1.30 32 PHE : 0.89 1.76 0.15 1.09 33 PRO : 0.63 0.63 0.05 0.08 34 ALA : 1.08 1.16 0.03 0.04 35 PRO : 1.36 1.41 0.03 0.06 36 PHE : 1.02 1.65 0.03 0.86 37 PRO : 0.75 0.89 0.03 0.05 38 ILE : 0.57 0.78 0.06 0.45 39 THR : 0.49 0.83 0.05 0.62 40 VAL : 0.36 0.83 0.02 0.74 41 ASP- : 0.32 0.69 0.05 0.60 42 LEU : 0.35 0.41 0.05 0.19 43 LEU : 0.42 0.73 0.07 0.50 44 ASP- : 0.53 1.11 0.11 0.85 45 TYR : 0.84 2.38 0.19 2.33 46 SER : 1.08 1.39 0.45 0.85 47 GLY : 0.92 0.92 0.25 0.26 48 ARG+ : 0.66 1.49 0.09 1.53 49 SER : 0.50 0.58 0.09 0.19 50 TRP : 0.34 0.47 0.09 0.57 51 THR : 0.30 0.46 0.06 0.23 52 VAL : 0.40 0.70 0.07 0.45 53 ARG+ : 0.48 1.43 0.09 1.34 54 MET : 0.50 1.25 0.08 1.20 55 LYS+ : 0.54 1.27 0.07 1.09 56 LYS+ : 0.78 0.96 0.04 0.68 57 ARG+ : 1.06 1.98 0.10 1.53 58 GLY : 1.34 1.38 0.08 0.13 59 GLU- : 1.38 2.25 0.11 1.38 60 LYS+ : 1.04 1.57 0.15 1.23 61 VAL : 0.79 1.10 0.08 0.73 62 PHE : 0.59 1.66 0.04 1.58 63 LEU : 0.45 0.88 0.06 0.74 64 THR : 0.34 0.42 0.08 0.16 65 VAL : 0.33 0.82 0.02 0.74 66 GLY : 0.38 0.39 0.03 0.05 67 TRP : 0.39 0.53 0.02 0.35 68 GLU- : 0.40 1.16 0.03 1.04 69 ASN : 0.37 0.65 0.03 0.46 70 PHE : 0.35 1.60 0.01 1.54 71 VAL : 0.39 0.60 0.02 0.38 72 LYS+ : 0.45 1.54 0.01 1.38 73 ASP- : 0.52 0.88 0.01 0.65 74 ASN : 0.57 0.93 0.02 0.64 75 ASN : 0.51 0.77 0.02 0.49 76 LEU : 0.48 0.74 0.02 0.55 77 GLU- : 0.45 1.17 0.03 1.02 78 ASP- : 0.46 1.16 0.04 1.02 79 GLY : 0.56 0.57 0.07 0.10 80 LYS+ : 0.50 1.33 0.07 1.18 81 TYR : 0.45 1.33 0.11 1.39 82 LEU : 0.62 0.81 0.08 0.33 83 GLN : 0.73 1.33 0.12 1.00 84 PHE : 0.99 2.65 0.13 2.05 85 ILE : 0.86 1.04 0.12 0.57 86 TYR : 1.25 3.50 0.18 2.36 87 ASP- : 1.18 2.03 0.46 1.36 88 ARG+ : 1.02 3.40 0.36 3.17 89 ASP- : 0.79 1.06 0.11 0.70 90 ARG+ : 0.75 1.77 0.04 1.53 91 THR : 0.62 0.68 0.06 0.20 92 PHE : 0.58 1.36 0.08 1.26 93 TYR : 0.46 1.67 0.05 1.61 94 VAL : 0.47 0.70 0.07 0.43 95 ILE : 0.52 0.88 0.09 0.55 96 ILE : 0.54 0.86 0.08 0.53 97 TYR : 0.78 1.24 0.11 0.93 98 GLY : 1.07 1.22 0.21 0.48 99 HIS : 1.32 2.71 0.31 1.95 100 ASN : 1.85 2.55 0.48 1.51 101 MET : 3.42 4.71 0.56 1.84 102 CYS : 5.01 5.55 0.00 0.00