Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 63.61 58 33.1 1.46 6 11.5 0.51 25 677.9116.63 2 63.64 52 32.0 1.43 9 11.6 0.50 19 660.2117.27 3 63.98 61 33.2 1.52 6 12.5 0.53 24 686.7118.29 4 64.04 62 32.9 1.55 9 12.4 0.55 22 654.7118.02 5 64.29 65 34.7 1.44 8 12.8 0.50 18 635.1116.92 6 64.83 63 34.8 1.44 6 12.0 0.50 27 701.3116.78 7 64.87 65 34.1 1.49 8 11.7 0.53 27 686.0118.51 8 65.23 56 33.7 1.44 7 11.9 0.50 23 694.7117.11 9 65.32 60 33.6 1.53 9 13.4 0.54 26 688.7117.11 10 65.42 61 33.5 1.51 6 12.9 0.53 25 721.1117.74 11 65.68 63 36.0 1.43 5 12.4 0.49 18 655.8117.62 12 65.76 58 35.0 1.63 10 13.4 0.56 26 679.2121.25 13 65.87 65 34.8 1.54 9 13.6 0.55 23 653.4118.66 14 65.89 66 33.6 1.54 10 12.9 0.53 23 691.2118.36 15 66.03 63 34.0 1.53 10 13.4 0.54 25 718.7117.39 16 66.09 61 34.8 1.55 10 13.6 0.53 24 672.0120.19 17 66.11 66 34.5 1.54 8 13.7 0.54 35 720.8118.66 18 66.11 59 34.4 1.47 11 13.9 0.50 30 739.7117.14 19 66.14 64 35.1 1.58 9 14.3 0.55 25 708.8117.10 20 66.20 61 36.0 1.53 7 14.7 0.53 29 707.3119.27 Ave 65.26 61 34.2 1.51 8 12.9 0.53 25 687.7118.00 +/- 0.88 3 1.0 0.05 2 0.9 0.02 4 26.6 1.16 Min 63.61 52 32.0 1.43 5 11.5 0.49 18 635.1116.63 Max 66.20 66 36.0 1.63 11 14.7 0.56 35 739.7121.25 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 3.67 3 0.14 0.52 + + * Upper HA MET 10 - HA GLN 83 3.70 4 0.06 0.36 *+ ++ Upper HA SER 15 - HN LYS+ 17 3.73 15 0.23 0.29 ++++++ *+ +++++++ Upper HA GLU- 30 - HN TYR 31 3.33 9 0.21 0.30 ++ ++ + +* ++ Upper HA PRO 33 - HN THR 39 4.20 20 0.97 1.13 +++++*++++++++++++++ Upper HA PRO 33 - HN ILE 38 3.55 20 0.47 0.64 +++++++++++++++++*++ Upper HB3 TYR 86 - HN ASP- 87 4.29 1 0.03 0.29 * Upper HA ASP- 41 - HA THR 51 3.83 3 0.13 0.31 + * + Upper HA2 GLY 58 - HN LYS+ 60 4.14 3 0.09 0.69 + *+ Upper HN ASN 75 - HB2 ASN 75 3.55 1 0.01 0.28 * Upper HB2 LEU 76 - HN GLU- 77 4.23 16 0.23 0.35 ++++++++++* ++++ + Upper HB2 GLU- 77 - HN ASP- 78 3.67 2 0.05 0.24 * + Upper HN ASP- 89 - HB3 ASP- 89 3.24 20 0.40 0.56 +++++++*++++++++++++ Upper HN VAL 94 - HB VAL 94 3.33 1 0.01 0.28 * Upper HB VAL 7 - HE ARG+ 90 5.50 5 0.14 0.47 * + ++ + Upper HN LYS+ 17 - HG2 LYS+ 17 4.66 1 0.04 0.21 * Upper HG2 PRO 33 - HD3 PRO 35 6.23 20 0.40 0.53 +++++++++++*++++++++ Upper HB3 PRO 33 - HD3 PRO 35 6.26 20 0.94 1.00 +++++++++++*++++++++ Upper HN ILE 24 - HB VAL 61 5.50 2 0.05 0.44 + * Upper HG3 PRO 33 - HA LYS+ 55 5.50 19 0.37 0.46 ++++++++++ ++++*++++ Upper QG1 VAL 7 - HE ARG+ 90 5.47 1 0.03 0.24 * Upper HN LYS+ 55 - QG1 VAL 61 5.69 1 0.05 0.21 * Upper HN PHE 13 - QD2 LEU 82 6.50 1 0.03 0.33 * Upper QG1 VAL 7 - HG3 ARG+ 88 8.28 1 0.06 0.22 * Upper HN VAL 7 - HN GLN 8 4.04 9 0.18 0.28 ++++++ + + * Upper HN GLN 8 - HN TYR 86 4.35 14 0.35 0.61 + + ++* +++++++++ Upper HN PHE 9 - HN PHE 84 3.92 5 0.09 0.46 ++ ++ * Upper HN PHE 9 - HN ILE 85 4.29 13 0.20 0.37 + ++ +++ +*+ ++ ++ Upper HN PHE 9 - HA ILE 85 4.35 5 0.08 0.41 ++ ++ * Upper HB2 PHE 9 - HN MET 10 3.67 1 0.08 0.24 * Upper HN PHE 13 - HN ILE 14 4.20 20 0.43 0.45 +++++++++++++++++*++ Upper HN ILE 14 - HN SER 15 4.01 3 0.13 0.44 + * + Upper HN ILE 14 - HN LYS+ 17 3.95 19 0.28 0.57 ++++++++++ ++++++++* Upper HN SER 15 - HN SER 18 4.48 5 0.18 0.23 *+ + ++ Upper HB ILE 14 - HN SER 15 4.26 1 0.04 0.24 * Upper HN ASP- 41 - HN LEU 42 3.98 19 0.37 0.40 +++++++++*+++++++++ Upper HN VAL 40 - HN ASP- 41 3.98 11 0.20 0.24 + + ++ *+++ + ++ Upper HN GLU- 16 - HN SER 19 4.32 18 0.24 0.30 *+++ +++++++ +++++++ Upper HA LYS+ 17 - HN LYS+ 20 3.92 2 0.14 0.32 + * Upper HA SER 19 - HN SER 21 4.07 20 0.67 0.72 +++++++++++++++++++* Upper HN SER 21 - HA GLU- 68 3.73 20 0.45 0.62 ++++++*+++++++++++++ Upper HB2 LYS+ 20 - HN SER 21 3.67 20 0.60 0.85 ++++++*+++++++++++++ Upper HB3 LYS+ 20 - HN SER 21 3.67 20 0.57 0.70 +++++++++++++++++++* Upper HN LEU 22 - HA PHE 62 4.48 6 0.14 0.27 + ++++ * Upper HN LEU 22 - HA THR 64 4.14 20 0.65 0.84 ++++++++++++++*+++++ Upper HN ILE 24 - HN PHE 62 4.10 14 0.21 0.35 + ++ + +++ +++++ +* Upper HA LEU 26 - HN PHE 28 3.86 2 0.09 0.22 * + Upper HB3 PRO 25 - HN PHE 28 4.35 6 0.13 0.35 ++ + * + + Upper HN ALA 34 - HA PRO 37 3.08 20 0.85 1.02 +*++++++++++++++++++ Upper HA ALA 34 - HN PHE 36 3.24 20 0.56 0.62 +++++++++++*++++++++ Upper QB PHE 32 - HN PHE 36 4.33 20 0.79 1.10 +++++++++++*++++++++ Upper HN ILE 38 - HB ILE 38 3.14 9 0.20 0.53 + +++++ ++ * Upper HN LEU 43 - HN ASP- 44 4.20 20 0.25 0.26 ++++++++++*+++++++++ Upper HB2 LEU 42 - HN LEU 43 4.07 4 0.12 0.34 + *+ + Upper HB3 LEU 42 - HN LEU 43 4.07 1 0.05 0.22 * Upper HN ASP- 44 - HN VAL 94 3.95 11 0.21 0.48 + ++*++ ++ ++ + Upper HB2 LEU 43 - HN ASP- 44 3.70 1 0.04 0.25 * Upper HN SER 46 - HN ARG+ 48 3.55 5 0.12 0.42 + + * ++ Upper HN ARG+ 48 - HN SER 49 3.73 20 0.87 0.88 +++++*++++++++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.64 4 0.11 0.31 ++ * + Upper HN TRP 50 - HN THR 51 3.95 14 0.25 0.37 + +++++ +++ ++ * ++ Upper HN THR 51 - HB THR 51 3.24 3 0.10 0.32 + + * Upper HB2 TRP 50 - HN THR 51 4.07 4 0.07 0.39 + + * + Upper HB VAL 52 - HN ARG+ 53 3.48 2 0.03 0.27 + * Upper HN MET 54 - HN LYS+ 55 4.17 13 0.26 0.39 ++ +++ + ++ +++*+ Upper HN LYS+ 55 - HA THR 64 3.98 20 0.45 0.60 +*++++++++++++++++++ Upper HN LYS+ 56 - HN ARG+ 57 3.76 20 0.46 0.56 +++++++++++++*++++++ Upper HN ARG+ 57 - HA LYS+ 60 3.58 20 0.91 1.16 ++++++++++*+++++++++ Upper HB3 LYS+ 56 - HN ARG+ 57 4.01 6 0.14 0.44 + ++ + + * Upper HB2 LYS+ 60 - HN VAL 61 4.01 4 0.12 0.36 + + * + Upper HB3 LYS+ 60 - HN VAL 61 4.01 2 0.07 0.24 + * Upper HA1 GLY 58 - HN LYS+ 60 4.14 19 0.36 0.52 ++++++++++ +++++++*+ Upper HN LYS+ 60 - HB3 LYS+ 60 3.27 1 0.04 0.20 * Upper HN LYS+ 60 - HN VAL 61 3.86 20 0.59 0.66 ++++++++*+++++++++++ Upper HN ASP- 41 - HN PHE 92 3.98 1 0.11 0.29 * Upper HA ARG+ 53 - HN THR 64 3.95 20 0.54 0.68 ++++++++++++*+++++++ Upper HN ASN 69 - HN LYS+ 72 4.29 6 0.16 0.31 ++ + + + * 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 0.38 +++*++++++++++++++++ Upper HN ASN 74 - HN LEU 76 4.04 15 0.22 0.30 * ++++++++ + +++++ Upper HA GLU- 68 - HN PHE 70 4.51 10 0.17 0.26 + + *+++ +++ + Upper HA ASN 69 - HN ASP- 73 3.67 7 0.19 0.30 + + * + + + + Upper HN ASN 75 - HB3 ASN 75 3.55 19 0.29 0.52 ++++++++++*+++++ +++ Upper HB3 LEU 76 - HN GLU- 77 4.23 17 0.24 0.30 ++++++++ + +++++*++ Upper HN ILE 14 - HN ASP- 78 3.92 20 0.54 0.80 ++++++++++*+++++++++ Upper HN LEU 82 - HN GLN 83 4.20 10 0.22 0.35 + *++ ++ ++++ Upper HN PHE 13 - HN TYR 81 4.14 20 0.36 0.75 ++++++++++*+++++++++ Upper HA MET 10 - HN PHE 84 3.92 5 0.06 0.25 +* ++ + Upper HN ASP- 89 - HN ARG+ 90 3.58 19 0.71 0.81 +++++++++++++++ ++*+ Upper HN VAL 7 - HN TYR 86 3.83 8 0.25 0.77 + ++ + *+ + + Upper HN TYR 86 - HN ASP- 87 4.04 20 0.38 0.54 +++++++++++*++++++++ Upper HB2 TYR 86 - HN ASP- 87 4.29 3 0.06 0.26 + + * Upper HN ASP- 89 - HN THR 91 3.70 20 0.58 0.72 +++++*++++++++++++++ Upper HN ARG+ 90 - HN THR 91 3.33 19 0.42 0.53 +++++++*+++++++ ++++ Upper HB2 ASP- 89 - HN ARG+ 90 3.52 1 0.02 0.22 * Upper HB2 ASP- 89 - HN THR 91 3.83 20 0.47 0.64 +++++++++++++++++++* Upper HB3 ASP- 89 - HN THR 91 3.83 19 0.29 0.91 +++++++++++++++* +++ Upper HN TYR 93 - HN VAL 94 4.10 5 0.18 0.32 ++ + + * Upper HN VAL 94 - HN ILE 95 4.32 2 0.14 0.24 * + Upper HB2 PRO 33 - HN ILE 38 5.50 20 0.40 0.53 +++++*++++++++++++++ Upper HN LEU 43 - HG LEU 43 4.35 1 0.03 0.33 * Upper HE1 TRP 50 - HA ASP- 73 5.41 2 0.04 0.26 + * Upper HB ILE 85 - HN TYR 93 4.35 1 0.10 0.29 * Upper HE1 TRP 50 - HN ASP- 73 5.22 4 0.15 0.38 + + + * Upper HN LYS+ 55 - QG2 VAL 61 5.69 3 0.10 0.29 * + + Upper QG2 ILE 14 - HN ASP- 78 5.04 1 0.03 0.20 * Upper HN TRP 50 - HD1 TRP 50 5.28 2 0.08 0.27 * + Upper QE PHE 32 - HN MET 54 7.62 1 0.02 0.23 * Upper HN SER 21 - QB LEU 63 5.79 2 0.03 0.24 + * Upper QG PRO 33 - HN ALA 34 4.33 20 0.69 0.69 +++++*++++++++++++++ Upper QG PRO 33 - QD PRO 35 5.11 11 0.20 0.30 ++ + *+++++ ++ Upper HG3 PRO 33 - HD2 PRO 35 6.23 20 0.67 0.79 +++++++++++*++++++++ Upper HG3 PRO 33 - HD3 PRO 35 6.23 20 1.51 1.63 +++++++++++*++++++++ Upper QB ALA 34 - QB PRO 37 6.38 20 0.33 0.44 +*++++++++++++++++++ Upper QB LYS+ 55 - HN ARG+ 57 4.27 19 0.32 0.42 +++++++++++++++*+ ++ Upper QB GLU- 77 - HN LYS+ 80 4.98 7 0.18 0.29 ++ + * + + + Upper HA ARG+ 88 - QD ARG+ 88 4.21 1 0.02 0.37 * Upper QB PHE 92 - HN VAL 94 4.55 3 0.14 0.39 *+ + VdW O VAL 7 - HA TYR 86 2.20 3 0.05 0.30 + + * VdW O VAL 7 - HB3 TYR 86 2.20 2 0.06 0.28 * + VdW HN PHE 9 - HA PHE 84 1.95 1 0.04 0.20 * VdW C PHE 9 - HB3 PHE 84 2.40 1 0.03 0.20 * VdW O PHE 9 - HA PHE 84 2.20 4 0.05 0.27 ++ +* VdW O PHE 13 - HA ASP- 78 2.20 1 0.13 0.22 * VdW O LYS+ 17 - O SER 21 2.40 12 0.20 0.24 ++* ++++ + + +++ VdW HA SER 18 - O SER 21 2.20 1 0.11 0.25 * VdW O LEU 22 - N LEU 63 2.50 2 0.12 0.22 * + VdW HA ASN 29 - HB2 PHE 32 2.00 6 0.17 0.30 + + *+ ++ VdW O ASN 29 - HG2 PRO 35 2.20 1 0.05 0.20 * VdW HB3 PHE 32 - HD2 PRO 33 2.00 9 0.15 0.48 + + + ++ +*+ + VdW C ALA 34 - HN PHE 36 2.35 6 0.19 0.24 ++ ++ + * VdW CB ALA 34 - HD3 PRO 35 2.40 20 0.53 0.56 +++++++++++*++++++++ VdW CB ALA 34 - CD PRO 35 2.80 20 0.24 0.28 +++++++++++*++++++++ VdW HB1 ALA 34 - HD3 PRO 35 2.00 16 0.31 0.50 +++ +++++++ +*+++ + VdW HB1 ALA 34 - CD PRO 35 2.40 1 0.11 0.22 * VdW HB3 ALA 34 - HD3 PRO 35 2.00 6 0.14 0.53 ++ * + ++ VdW HB3 ALA 34 - CD PRO 35 2.40 1 0.03 0.20 * VdW HB2 ALA 34 - HD3 PRO 35 2.00 18 0.41 0.53 +++++++++++*++ ++ ++ VdW HB2 ALA 34 - CD PRO 35 2.40 1 0.07 0.22 * VdW CG2 ILE 38 - HN THR 39 2.35 1 0.05 0.24 * VdW HN TRP 50 - HE3 TRP 50 1.95 1 0.08 0.26 * VdW HE3 TRP 50 - O TRP 50 2.20 2 0.04 0.30 * + VdW O ARG+ 53 - N THR 64 2.50 3 0.16 0.25 +* + VdW C MET 54 - CG MET 54 2.80 1 0.02 0.20 * VdW HA MET 54 - HA LEU 63 2.00 2 0.10 0.22 + * VdW HB2 MET 54 - HA LEU 63 2.00 1 0.01 0.25 * VdW N ARG+ 57 - O LYS+ 60 2.50 10 0.16 0.28 * ++ ++ + +++ + VdW N PHE 70 - HD1 PHE 70 2.30 1 0.03 0.28 * VdW HN VAL 71 - CG2 VAL 71 2.35 1 0.01 0.25 * VdW O VAL 71 - C ASN 75 2.60 1 0.10 0.24 * VdW HN PHE 84 - CG PHE 84 2.35 1 0.01 0.26 * VdW C TYR 86 - HD1 TYR 86 2.40 1 0.02 0.26 * VdW CB ASP- 89 - HN ARG+ 90 2.35 1 0.01 0.21 * VdW HB3 ASP- 89 - HN ARG+ 90 1.95 4 0.15 0.39 + *+ + Angle PHI VAL 7 213.00 271.00 7 2.98 9.41 + ++ + *+ + Angle PSI VAL 7 141.00 161.00 12 7.72 17.48 + +++ + ++++*++ Angle PHI GLN 8 224.00 260.00 7 3.23 10.49 *+ +++ ++ Angle PSI PHE 9 150.00 170.00 3 1.55 7.27 + +* Angle PSI LYS+ 11 131.00 159.00 1 1.74 6.29 * Angle PSI PHE 13 119.00 139.00 1 3.16 5.09 * Angle PHI ILE 14 232.00 270.00 19 7.22 9.22 +++*++++++ +++++++++ Angle PSI LYS+ 17 320.00 0.00 10 4.78 6.19 + + ++ * + + +++ Angle PHI SER 21 200.00 268.00 2 2.89 6.54 + * Angle PSI SER 21 142.00 168.00 5 3.28 6.59 +* + + + Angle PSI LEU 22 114.00 144.00 1 0.88 5.44 * Angle PSI ILE 24 110.00 132.00 9 5.05 12.23 ++ + * +++ + + Angle PHI PHE 28 272.00 306.00 1 1.61 5.81 * Angle PSI PHE 28 309.00 339.00 13 6.60 14.32 ++ +++ ++ ++++*+ Angle PHI ASN 29 284.00 304.00 10 5.29 10.56 ++ *+++ + + + + Angle PSI ASN 29 314.00 336.00 1 2.00 5.38 * Angle PHI GLU- 30 281.00 305.00 1 1.20 6.16 * Angle PHI TYR 31 253.00 291.00 2 2.87 6.14 * + Angle PSI TYR 31 333.00 9.00 4 3.75 8.76 ++ + * Angle PSI PRO 33 137.00 161.00 20 34.79 39.67 +*++++++++++++++++++ Angle PHI ALA 34 211.00 263.00 20 53.60 57.20 ++++++++++++*+++++++ Angle PSI ALA 34 132.00 160.00 20 115.07 117.62 ++++++++++*+++++++++ Angle PSI PRO 35 131.00 155.00 20 116.90 121.25 +++++++++++*++++++++ Angle PHI PHE 36 224.00 290.00 20 37.81 44.26 +++++++++++++++++*++ Angle PSI PRO 37 137.00 159.00 20 16.62 19.14 ++++++++*+++++++++++ Angle PHI THR 39 206.00 248.00 20 16.71 20.92 ++++++++++*+++++++++ Angle PSI THR 39 152.00 178.00 2 3.06 5.59 + * Angle PSI VAL 40 140.00 162.00 20 10.46 14.85 +++++++++++++++++*++ Angle PHI ASP- 41 218.00 250.00 20 8.76 12.81 +++++++++++++++++*++ Angle PSI LEU 43 139.00 169.00 1 1.22 5.71 * Angle PSI ARG+ 48 137.00 157.00 5 3.52 6.84 + ++ *+ Angle PHI TRP 50 209.00 259.00 1 2.21 8.27 * Angle PSI TRP 50 116.00 142.00 1 0.58 5.16 * Angle PSI THR 51 115.00 135.00 1 1.46 5.07 * Angle PHI LYS+ 55 208.00 238.00 6 3.83 8.46 + * + +++ Angle PSI ARG+ 57 99.00 131.00 4 4.01 7.02 + * ++ Angle PHI GLU- 59 249.00 269.00 1 2.53 5.62 * Angle PSI GLU- 59 320.00 2.00 13 5.45 8.75 +++ +++ +* ++ + ++ Angle PHI LYS+ 60 191.00 245.00 2 1.94 11.85 *+ Angle PHI VAL 61 226.00 274.00 1 2.72 6.50 * Angle PSI VAL 61 122.00 148.00 3 2.28 7.30 + * + Angle PHI PHE 62 219.00 251.00 7 3.92 8.35 + + + * +++ Angle PSI PHE 62 133.00 161.00 5 3.74 7.38 + +++ * Angle PHI LEU 63 258.00 278.00 18 7.53 10.37 ++++++++ + +++++++*+ Angle PHI VAL 71 289.00 309.00 4 3.66 6.20 + + * + Angle PSI ASP- 73 321.00 341.00 20 7.89 10.16 +++++++++++++++++*++ Angle PHI ASN 74 255.00 275.00 20 8.26 10.75 ++++++++++++*+++++++ Angle PHI LEU 76 50.00 70.00 20 11.52 15.04 ++++++++++++++*+++++ Angle PSI LEU 76 7.00 49.00 1 1.62 6.74 * Angle PSI GLU- 77 150.00 170.00 1 2.38 5.54 * Angle PHI ASP- 78 273.00 307.00 20 9.52 13.39 +++++++++++++++++++* Angle PSI LYS+ 80 135.00 163.00 2 2.99 6.97 + * Angle PSI LEU 82 123.00 155.00 1 1.04 5.98 * Angle PSI GLN 83 125.00 145.00 1 1.53 8.50 * Angle PHI PHE 84 232.00 258.00 3 1.84 8.57 ++ * Angle PSI PHE 84 118.00 138.00 1 0.95 6.08 * Angle PHI ILE 85 234.00 262.00 6 3.66 10.76 +* ++ ++ Angle PSI ILE 85 116.00 136.00 1 0.89 5.49 * Angle PHI TYR 86 233.00 253.00 3 2.30 11.61 + + * Angle PSI ARG+ 90 109.00 147.00 20 33.33 37.18 +++++++++++++*++++++ Angle PHI THR 91 224.00 256.00 1 1.23 5.12 * Angle PSI THR 91 118.00 140.00 1 1.03 5.14 * Angle PHI PHE 92 232.00 254.00 3 2.58 7.22 + + * Angle PHI VAL 94 223.00 261.00 5 3.03 8.37 * + + + + 118 violated distance constraints. 36 violated van der Waals constraints. 64 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.69 +/- 0.17 A (0.46..1.14 A) Average heavy atom RMSD to mean : 1.45 +/- 0.23 A (1.21..2.13 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 0.63 1.05 0.75 0.68 0.81 0.89 0.72 0.84 0.87 1.18 0.85 0.93 1.07 0.82 0.97 1.08 0.99 1.14 1.23 0.57 2 1.78 1.14 0.80 0.63 0.70 0.88 0.55 0.95 1.06 1.07 0.90 0.86 1.24 0.90 1.06 1.13 1.01 1.18 1.33 0.63 3 1.94 2.06 0.89 1.09 1.05 0.87 0.92 0.83 0.81 1.24 0.85 0.98 0.66 0.85 0.83 0.75 1.69 0.76 1.20 0.66 4 2.04 1.96 1.89 0.72 0.85 0.72 0.79 0.85 0.91 1.03 0.70 0.77 1.04 0.84 0.77 1.05 1.36 1.04 1.32 0.55 5 1.80 1.59 1.94 1.78 0.80 1.01 0.74 1.00 1.15 1.11 0.87 0.78 1.21 1.00 1.04 1.16 1.16 1.17 1.34 0.67 6 1.79 1.74 1.89 1.72 1.78 0.85 0.63 0.98 1.03 1.13 1.12 0.62 1.17 0.94 1.11 0.96 1.16 1.15 1.40 0.66 7 1.83 1.77 1.61 1.91 1.91 1.76 0.85 0.94 0.73 0.99 0.92 0.86 0.98 0.77 0.83 0.95 1.37 0.93 1.38 0.59 8 1.71 1.77 1.64 1.94 1.84 1.69 1.82 0.81 0.91 1.11 0.80 0.74 1.01 0.75 0.88 0.84 1.17 0.91 1.14 0.46 9 2.04 2.24 2.03 2.09 2.36 2.17 2.21 2.05 0.59 1.37 0.86 0.94 0.67 0.54 0.99 0.94 1.22 0.99 0.95 0.56 10 2.10 2.43 2.14 2.43 2.52 2.45 2.08 2.28 1.75 1.28 0.94 1.05 0.61 0.48 0.91 0.91 1.28 0.98 1.10 0.59 11 2.13 1.90 1.93 2.00 1.94 2.01 1.65 2.07 2.49 2.40 1.19 1.17 1.44 1.18 1.00 1.44 1.55 1.15 1.70 0.98 12 1.65 1.91 1.68 1.82 1.92 2.03 1.80 1.72 1.90 2.11 2.16 1.00 0.96 0.80 0.73 1.06 1.52 1.00 1.25 0.64 13 1.94 2.09 1.75 1.87 1.87 1.66 1.77 1.77 2.13 2.33 2.07 1.89 1.11 0.93 1.07 0.91 1.32 1.06 1.37 0.65 14 2.21 2.50 1.98 2.44 2.53 2.47 2.26 2.20 1.55 1.54 2.54 2.08 2.28 0.67 0.98 0.89 1.55 0.88 1.13 0.73 15 2.10 2.36 2.14 2.12 2.40 2.18 2.22 2.13 1.34 1.61 2.47 2.01 2.16 1.70 0.87 0.98 1.20 0.96 1.15 0.50 16 1.93 2.21 1.59 1.89 2.05 2.05 1.72 1.70 2.14 2.17 1.90 1.58 1.81 2.12 2.15 1.05 1.59 0.88 1.34 0.69 17 2.07 2.14 1.69 2.14 2.12 2.05 1.76 1.84 2.20 2.18 2.05 2.02 1.89 2.18 2.31 1.84 1.56 0.87 1.17 0.74 18 2.19 2.24 2.63 2.58 2.33 2.22 2.48 2.27 2.12 2.19 2.62 2.48 2.51 2.36 2.05 2.63 2.64 1.65 1.55 1.14 19 2.01 2.18 1.75 2.18 2.05 2.15 1.68 1.78 2.42 2.33 1.94 2.05 1.88 2.25 2.44 1.76 1.79 2.82 1.17 0.75 20 2.60 2.85 2.48 2.70 2.74 2.69 2.66 2.51 2.52 2.73 2.85 2.53 2.59 2.58 2.65 2.62 2.66 2.87 2.51 1.03 mean 1.29 1.44 1.21 1.42 1.43 1.35 1.23 1.21 1.44 1.59 1.54 1.26 1.33 1.59 1.50 1.30 1.42 1.88 1.46 2.13 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.92 +/- 0.17 A (0.63..1.23 A) (heavy): 1.99 +/- 0.22 A (1.65..2.60 A) Structure 2 (bb ): 0.95 +/- 0.22 A (0.55..1.33 A) (heavy): 2.09 +/- 0.31 A (1.59..2.85 A) Structure 3 (bb ): 0.97 +/- 0.24 A (0.66..1.69 A) (heavy): 1.93 +/- 0.28 A (1.59..2.63 A) Structure 4 (bb ): 0.91 +/- 0.19 A (0.70..1.36 A) (heavy): 2.08 +/- 0.27 A (1.72..2.70 A) Structure 5 (bb ): 0.98 +/- 0.21 A (0.63..1.34 A) (heavy): 2.08 +/- 0.31 A (1.59..2.74 A) Structure 6 (bb ): 0.97 +/- 0.21 A (0.62..1.40 A) (heavy): 2.03 +/- 0.29 A (1.66..2.69 A) Structure 7 (bb ): 0.93 +/- 0.17 A (0.72..1.38 A) (heavy): 1.94 +/- 0.29 A (1.61..2.66 A) Structure 8 (bb ): 0.86 +/- 0.16 A (0.55..1.17 A) (heavy): 1.93 +/- 0.25 A (1.64..2.51 A) Structure 9 (bb ): 0.91 +/- 0.19 A (0.54..1.37 A) (heavy): 2.09 +/- 0.30 A (1.34..2.52 A) Structure 10 (bb ): 0.93 +/- 0.22 A (0.48..1.28 A) (heavy): 2.20 +/- 0.30 A (1.54..2.73 A) Structure 11 (bb ): 1.23 +/- 0.19 A (0.99..1.70 A) (heavy): 2.16 +/- 0.31 A (1.65..2.85 A) Structure 12 (bb ): 0.96 +/- 0.20 A (0.70..1.52 A) (heavy): 1.97 +/- 0.25 A (1.58..2.53 A) Structure 13 (bb ): 0.97 +/- 0.19 A (0.62..1.37 A) (heavy): 2.01 +/- 0.26 A (1.66..2.59 A) Structure 14 (bb ): 1.01 +/- 0.26 A (0.61..1.55 A) (heavy): 2.20 +/- 0.32 A (1.54..2.58 A) Structure 15 (bb ): 0.87 +/- 0.19 A (0.48..1.20 A) (heavy): 2.13 +/- 0.31 A (1.34..2.65 A) Structure 16 (bb ): 0.99 +/- 0.20 A (0.73..1.59 A) (heavy): 1.99 +/- 0.30 A (1.58..2.63 A) Structure 17 (bb ): 1.04 +/- 0.20 A (0.75..1.56 A) (heavy): 2.08 +/- 0.26 A (1.69..2.66 A) Structure 18 (bb ): 1.36 +/- 0.22 A (0.99..1.69 A) (heavy): 2.43 +/- 0.24 A (2.05..2.87 A) Structure 19 (bb ): 1.05 +/- 0.19 A (0.76..1.65 A) (heavy): 2.10 +/- 0.31 A (1.68..2.82 A) Structure 20 (bb ): 1.27 +/- 0.17 A (0.95..1.70 A) (heavy): 2.65 +/- 0.12 A (2.48..2.87 A) Mean structure (bb ): 0.69 +/- 0.17 A (0.46..1.14 A) (heavy): 1.45 +/- 0.23 A (1.21..2.13 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 6.58 7.49 0.00 0.00 2 ALA : 5.28 5.39 0.57 1.13 3 ASP- : 4.20 4.54 0.65 2.06 4 THR : 3.95 4.61 0.94 1.94 5 GLY : 3.04 3.04 0.47 0.80 6 GLU- : 1.82 2.31 0.37 1.53 7 VAL : 1.18 1.29 0.11 0.30 8 GLN : 0.78 1.26 0.13 0.90 9 PHE : 0.61 1.84 0.10 1.64 10 MET : 0.48 1.20 0.06 1.19 11 LYS+ : 0.42 1.42 0.04 1.38 12 PRO : 0.43 0.48 0.04 0.05 13 PHE : 0.39 1.18 0.06 1.05 14 ILE : 0.29 0.88 0.05 0.74 15 SER : 0.32 0.54 0.02 0.40 16 GLU- : 0.32 1.10 0.01 1.06 17 LYS+ : 0.30 0.93 0.02 0.82 18 SER : 0.29 0.56 0.01 0.43 19 SER : 0.32 0.60 0.01 0.48 20 LYS+ : 0.34 0.83 0.01 0.78 21 SER : 0.32 0.58 0.02 0.43 22 LEU : 0.36 0.83 0.06 0.72 23 GLU- : 0.44 1.13 0.05 0.96 24 ILE : 0.41 0.67 0.04 0.49 25 PRO : 0.54 0.58 0.05 0.08 26 LEU : 0.59 1.09 0.04 0.81 27 GLY : 0.68 0.68 0.04 0.05 28 PHE : 0.61 1.49 0.04 1.16 29 ASN : 0.55 1.22 0.04 0.97 30 GLU- : 0.54 1.08 0.05 0.82 31 TYR : 0.86 1.37 0.09 0.87 32 PHE : 0.84 1.94 0.18 1.16 33 PRO : 0.67 0.68 0.06 0.08 34 ALA : 1.05 1.12 0.04 0.05 35 PRO : 1.21 1.28 0.04 0.06 36 PHE : 0.84 1.41 0.03 0.92 37 PRO : 0.72 0.82 0.04 0.05 38 ILE : 0.61 1.03 0.07 0.77 39 THR : 0.56 0.96 0.05 0.72 40 VAL : 0.46 0.91 0.03 0.76 41 ASP- : 0.38 0.82 0.07 0.67 42 LEU : 0.39 0.69 0.06 0.47 43 LEU : 0.41 0.86 0.04 0.69 44 ASP- : 0.54 1.15 0.06 0.94 45 TYR : 0.75 2.31 0.11 2.41 46 SER : 1.02 1.23 0.24 0.49 47 GLY : 1.02 1.04 0.14 0.18 48 ARG+ : 0.87 2.08 0.08 1.72 49 SER : 0.74 0.80 0.14 0.25 50 TRP : 0.67 0.92 0.10 1.19 51 THR : 0.60 0.86 0.07 0.45 52 VAL : 0.55 0.73 0.10 0.34 53 ARG+ : 0.58 1.85 0.10 1.52 54 MET : 0.48 1.17 0.10 1.16 55 LYS+ : 0.40 0.85 0.05 0.74 56 LYS+ : 0.50 0.83 0.05 0.66 57 ARG+ : 0.62 1.85 0.13 1.63 58 GLY : 0.89 0.97 0.10 0.17 59 GLU- : 0.94 2.11 0.14 1.49 60 LYS+ : 0.61 1.40 0.19 1.01 61 VAL : 0.52 0.87 0.09 0.68 62 PHE : 0.41 1.45 0.04 1.40 63 LEU : 0.37 0.86 0.05 0.78 64 THR : 0.38 0.68 0.07 0.51 65 VAL : 0.50 1.00 0.02 0.77 66 GLY : 0.53 0.53 0.03 0.05 67 TRP : 0.45 0.55 0.03 0.41 68 GLU- : 0.41 1.18 0.04 1.05 69 ASN : 0.41 0.75 0.03 0.55 70 PHE : 0.44 1.51 0.02 1.56 71 VAL : 0.44 0.65 0.02 0.38 72 LYS+ : 0.47 1.08 0.02 0.93 73 ASP- : 0.50 0.82 0.01 0.72 74 ASN : 0.54 1.00 0.02 0.77 75 ASN : 0.47 0.79 0.02 0.58 76 LEU : 0.44 0.83 0.02 0.65 77 GLU- : 0.38 1.16 0.02 1.03 78 ASP- : 0.37 1.15 0.06 1.08 79 GLY : 0.51 0.53 0.06 0.08 80 LYS+ : 0.51 1.17 0.06 0.96 81 TYR : 0.47 1.45 0.10 1.32 82 LEU : 0.64 1.13 0.12 1.04 83 GLN : 0.76 1.37 0.13 1.23 84 PHE : 1.23 3.47 0.15 2.35 85 ILE : 0.95 1.01 0.10 0.53 86 TYR : 1.23 3.96 0.22 2.93 87 ASP- : 1.10 1.78 0.41 1.23 88 ARG+ : 1.00 1.98 0.30 1.69 89 ASP- : 0.92 1.13 0.11 0.62 90 ARG+ : 0.85 1.96 0.06 1.43 91 THR : 0.63 0.69 0.07 0.25 92 PHE : 0.55 1.24 0.08 1.12 93 TYR : 0.48 1.45 0.05 1.23 94 VAL : 0.54 0.74 0.06 0.34 95 ILE : 0.57 1.05 0.09 0.82 96 ILE : 0.60 0.81 0.06 0.45 97 TYR : 0.79 1.45 0.09 1.14 98 GLY : 1.08 1.26 0.26 0.67 99 HIS : 1.38 2.37 0.35 1.22 100 ASN : 1.41 1.84 0.46 1.10 101 MET : 2.67 3.60 0.72 2.68 102 CYS : 4.22 4.77 0.00 0.00