Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 44.74 51 30.8 1.50 2 9.1 0.27 24 503.9131.45 2 44.93 50 30.6 1.47 4 9.4 0.35 19 488.3133.11 3 44.99 57 30.7 1.49 4 8.8 0.38 21 496.0131.27 4 45.01 58 31.8 1.49 3 9.3 0.27 19 501.4131.93 5 45.21 53 30.7 1.50 4 9.6 0.38 18 485.4131.81 6 46.34 56 32.2 1.49 4 9.5 0.39 20 494.1132.16 7 46.43 60 31.8 1.48 8 10.6 0.46 18 507.8131.87 8 46.60 57 31.7 1.50 7 9.7 0.34 19 499.1131.42 9 47.90 58 32.9 1.49 6 12.7 0.35 23 556.9130.73 10 47.93 60 34.0 1.46 9 9.7 0.41 21 486.3128.12 11 48.06 62 34.2 1.49 9 11.7 0.27 25 525.9131.62 12 48.13 59 33.8 1.49 7 11.8 0.42 25 516.2131.60 13 48.15 62 33.5 1.51 7 9.8 0.35 25 527.1131.17 14 48.19 60 33.8 1.50 8 11.3 0.37 25 519.4131.32 15 48.28 62 34.9 1.49 7 10.4 0.34 21 485.7131.83 16 48.51 62 33.1 1.49 10 11.6 0.41 23 521.0130.96 17 48.62 57 34.2 1.49 9 11.5 0.41 24 528.2132.95 18 49.49 65 35.1 1.48 7 10.5 0.37 26 580.7133.09 19 49.55 62 34.2 1.49 8 12.6 0.39 30 575.3130.46 20 49.55 58 33.2 1.47 8 12.5 0.39 28 572.0132.36 Ave 47.33 58 32.9 1.49 7 10.6 0.37 23 518.5131.56 +/- 1.61 4 1.4 0.01 2 1.2 0.05 3 29.9 1.06 Min 44.74 50 30.6 1.46 2 8.8 0.27 18 485.4128.12 Max 49.55 65 35.1 1.51 10 12.7 0.46 30 580.7133.11 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 HA MET 10 - HA GLN 83 3.58 3 0.06 0.38 + * + Upper HB ILE 14 - HN LYS+ 17 4.29 1 0.04 0.29 * Upper HA SER 15 - HN LYS+ 17 3.58 20 0.35 0.43 +++++*++++++++++++++ Upper HB3 SER 21 - HN LEU 22 3.86 3 0.05 0.32 * + + Upper HA GLU- 30 - HN TYR 31 3.21 20 0.25 0.27 ++++++++++++++++++*+ Upper HA PRO 33 - HN ILE 38 3.39 20 1.03 1.12 +*++++++++++++++++++ Upper HB3 TYR 86 - HN ASP- 87 4.20 5 0.10 0.36 * + ++ + Upper HB2 LYS+ 56 - HN ARG+ 57 3.86 1 0.07 0.24 * Upper HN LYS+ 60 - HB3 LYS+ 60 3.27 2 0.02 0.23 *+ Upper HN LYS+ 60 - HB2 LYS+ 60 3.27 2 0.06 0.44 +* Upper HA VAL 65 - HN GLU- 68 3.42 3 0.14 0.30 + + * Upper HN ASN 75 - HB3 ASN 75 3.55 20 0.30 0.52 ++++++++++*+++++++++ Upper HB2 LEU 76 - HN GLU- 77 4.23 14 0.22 0.33 ++ ++ +++ +*+++++ Upper HB2 GLU- 77 - HN ASP- 78 3.55 1 0.02 0.32 * Upper HB VAL 7 - HE ARG+ 90 5.22 3 0.08 0.36 *+ + Upper HB2 SER 21 - HA THR 64 5.22 3 0.04 0.27 + * + Upper HG LEU 22 - HN GLU- 23 4.69 1 0.01 0.26 * Upper HG2 PRO 33 - HD3 PRO 35 5.98 20 0.59 0.62 ++++++++++++++++*+++ Upper HB3 PRO 33 - HD3 PRO 35 6.01 20 0.79 0.88 +++++++++*++++++++++ Upper HG2 PRO 33 - HD2 PRO 35 5.98 15 0.21 0.24 ++ +++++ +++++ *+ + Upper HG3 MET 54 - HN LEU 63 5.07 1 0.02 0.28 * Upper QG2 VAL 7 - HG2 ARG+ 88 8.25 1 0.03 0.31 * Upper QG2 VAL 7 - HG3 ARG+ 88 8.25 1 0.03 0.30 * Upper HB3 GLN 8 - QG2 ILE 85 6.25 1 0.02 0.37 * Upper QG2 VAL 52 - HA TRP 67 5.44 1 0.03 0.46 * Upper HN PHE 13 - QD2 LEU 82 6.50 2 0.03 0.22 + * Upper QD1 ILE 38 - HA ARG+ 90 5.13 1 0.10 0.31 * Upper QB ALA 34 - HB2 PRO 37 6.34 20 0.73 0.87 +++++++++*++++++++++ Upper HN VAL 7 - HN TYR 86 3.83 11 0.37 0.93 + + + ++ * + + +++ Upper HN VAL 7 - HN GLN 8 4.04 7 0.18 0.32 + + ++ * + + Upper HN GLN 8 - HN TYR 86 4.35 18 0.39 0.65 ++++ +++++ ++++++++* Upper HN GLN 8 - HB2 GLN 8 3.64 1 0.06 0.24 * Upper HN PHE 9 - HN PHE 84 3.92 5 0.10 0.49 ++ + +* Upper HN PHE 9 - HN ILE 85 4.29 13 0.20 0.43 ++++++* + ++ ++ + Upper HN PHE 9 - HA ILE 85 4.35 6 0.13 0.54 ++ * + ++ Upper HB2 PHE 9 - HN MET 10 3.67 4 0.12 0.38 * ++ + Upper HB3 PHE 9 - HN MET 10 3.67 1 0.03 0.43 * Upper HN LEU 43 - HN PHE 92 3.92 1 0.05 0.72 * Upper HN PHE 13 - HN ILE 14 4.20 19 0.39 0.45 +++*++++++++ +++++++ Upper HN ILE 14 - HN SER 15 4.01 5 0.15 0.34 + + * + + Upper HN SER 15 - HN SER 18 4.48 2 0.15 0.22 * + Upper HB ILE 14 - HN SER 15 4.26 1 0.04 0.20 * Upper HN VAL 40 - HN ASP- 41 3.98 20 0.23 0.28 +++++++++++++++++++* Upper HN GLU- 16 - HN SER 19 4.32 16 0.26 0.38 +++ +++++++++ * +++ Upper HN ILE 14 - HN LYS+ 17 3.95 13 0.26 0.52 ++* +++ + + +++++ Upper HA LYS+ 17 - HN LYS+ 20 3.92 8 0.21 0.44 *+ ++ + + ++ Upper HA SER 19 - HN SER 21 4.07 20 0.64 0.72 +++++++++*++++++++++ Upper HN SER 21 - HA GLU- 68 3.73 20 0.72 1.31 ++++++++++++++*+++++ Upper HB2 LYS+ 20 - HN SER 21 3.67 20 0.60 0.69 ++++++++++*+++++++++ Upper HB3 LYS+ 20 - HN SER 21 3.67 20 0.61 0.68 ++++++++++++++*+++++ Upper HN LEU 22 - HA PHE 62 4.48 4 0.12 0.43 + + *+ Upper HN LEU 22 - HA THR 64 4.14 20 0.57 0.75 +++++++++++++++++++* Upper HN ILE 24 - HN PHE 62 4.10 3 0.15 0.27 + * + Upper HB3 PRO 25 - HN PHE 28 4.35 13 0.23 0.33 + + +++ +*+ + ++++ Upper HN ALA 34 - HA PRO 37 3.08 20 0.46 0.49 +*++++++++++++++++++ Upper HA ALA 34 - HN PHE 36 3.24 20 1.11 1.14 +++++++++*++++++++++ Upper QB PHE 32 - HN PHE 36 4.33 1 0.06 0.30 * Upper HN ILE 38 - HB ILE 38 3.14 9 0.18 0.43 + +++ + *+ + + Upper HN ASP- 41 - HN LEU 42 3.98 3 0.19 0.40 * + + Upper HB2 LEU 42 - HN LEU 43 4.07 3 0.15 0.41 + + * Upper HB3 LEU 42 - HN LEU 43 4.07 1 0.05 0.27 * Upper HN ASP- 44 - HN VAL 94 3.95 5 0.19 0.53 + ++ *+ Upper HN LEU 43 - HN ASP- 44 4.20 17 0.25 0.29 ++ +++++++++++++* + Upper HN ARG+ 48 - HN SER 49 3.73 20 0.87 0.87 ++++++++*+++++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.64 4 0.12 0.45 + + * + Upper HN TRP 50 - HN THR 51 3.95 18 0.28 0.33 + +++++++++ +++++++* Upper HB2 TRP 50 - HN THR 51 4.07 13 0.25 0.50 +++++ + ++*+ + ++ Upper HN MET 54 - HN LYS+ 55 4.17 2 0.15 0.20 + * Upper HN LYS+ 55 - HA THR 64 3.98 19 0.37 0.51 ++++++++++++++++ +*+ Upper HN LYS+ 56 - HN ARG+ 57 3.76 20 0.53 0.59 +++++++++*++++++++++ Upper HN ARG+ 57 - HN LYS+ 60 4.20 17 0.25 0.34 ++++*++++ +++ +++++ Upper HB3 LYS+ 56 - HN ARG+ 57 3.86 3 0.09 0.52 + *+ Upper HA1 GLY 58 - HN LYS+ 60 4.14 7 0.17 0.28 + + * ++ + + Upper HN LYS+ 60 - HN VAL 61 3.86 20 0.52 0.59 ++++++++++++*+++++++ Upper HN ASP- 41 - HN PHE 92 3.98 1 0.04 0.57 * Upper HA ARG+ 53 - HN THR 64 3.95 20 0.48 0.67 ++++++++++++++++*+++ Upper HN ASN 69 - HN LYS+ 72 4.29 10 0.18 0.33 + ++ ++*+ + + + 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 0.45 ++++++*+++++++++++++ Upper HN ASN 74 - HN LEU 76 4.04 15 0.25 0.44 + ++ *++++++ +++++ Upper HA GLU- 68 - HN PHE 70 4.51 5 0.15 0.29 + ++ * + Upper HA ASN 69 - HN VAL 71 4.23 4 0.12 0.26 + + * + Upper HA ASN 69 - HN ASP- 73 3.67 8 0.20 0.32 + +*+ + ++ + Upper HN ASN 75 - HB2 ASN 75 3.55 1 0.01 0.25 * Upper HN LEU 76 - HB3 LEU 76 3.76 1 0.17 0.20 * Upper HB3 LEU 76 - HN GLU- 77 4.23 17 0.24 0.29 ++++ +*++++++ +++++ Upper HN ILE 14 - HN ASP- 78 3.92 20 0.55 0.78 ++++++++++++++*+++++ Upper HA SER 15 - HN ASP- 78 3.98 3 0.06 0.42 + + * Upper HN TYR 81 - HA ILE 96 4.10 1 0.03 0.20 * Upper HN LEU 82 - HN GLN 83 4.20 15 0.25 0.36 + + +++++++ +++ ++* Upper HN PHE 13 - HN TYR 81 4.14 18 0.31 0.70 ++++* ++++ +++++++++ Upper HB2 LEU 82 - HN GLN 83 4.23 1 0.02 0.27 * Upper HA MET 10 - HN PHE 84 3.92 4 0.07 0.35 + * + + Upper HN ASP- 89 - HN ARG+ 90 3.58 18 0.63 0.81 ++ ++++ +++*++++++++ Upper HN TYR 86 - HN ASP- 87 4.04 20 0.41 0.54 +++++++++++++++++++* Upper HB2 TYR 86 - HN ASP- 87 4.20 1 0.02 0.20 * Upper HN ASP- 89 - HN THR 91 3.70 20 0.52 0.71 ++++*+++++++++++++++ Upper HN ASP- 89 - HB3 ASP- 89 3.24 20 0.42 0.58 ++++++++++*+++++++++ Upper HN ARG+ 90 - HN THR 91 3.33 18 0.39 0.54 ++ ++++ +++*++++++++ Upper HB2 ASP- 89 - HN THR 91 3.83 20 0.46 0.60 ++++++++++++*+++++++ Upper HB3 ASP- 89 - HN THR 91 3.83 19 0.42 1.05 ++++++++*+++ +++++++ Upper HN TYR 93 - HN VAL 94 4.10 7 0.18 0.35 + + + *+ + + Upper HN VAL 94 - HN ILE 95 4.32 1 0.10 0.24 * Upper HB2 PRO 33 - HN ILE 38 5.31 20 0.44 0.62 +++++++++*++++++++++ Upper HE1 TRP 50 - HA ASP- 73 5.41 3 0.09 0.41 + * + Upper HN SER 21 - HE1 TRP 67 5.22 6 0.17 0.61 + * + + ++ Upper HB2 SER 18 - HE1 TRP 67 5.50 1 0.02 0.22 * Upper HA SER 21 - HE1 TRP 67 5.50 5 0.08 0.33 * + + ++ Upper HB ILE 85 - HN TYR 93 4.35 1 0.10 0.20 * Upper HG LEU 42 - HN TYR 93 5.50 1 0.02 0.25 * Upper HN LEU 42 - QG2 THR 91 6.09 1 0.02 0.41 * Upper HN VAL 7 - QD ARG+ 88 6.26 1 0.02 0.36 * Upper QQG VAL 7 - HA ARG+ 88 7.22 1 0.03 0.24 * Upper QG1 VAL 7 - HG2 ARG+ 88 8.25 1 0.03 0.33 * Upper QB GLN 8 - QG2 ILE 85 5.47 1 0.01 0.21 * Upper HN LEU 22 - QB TRP 67 6.38 4 0.10 0.54 + + + * Upper QB PRO 33 - HN THR 39 6.07 3 0.12 0.29 + * + Upper QG PRO 33 - HN ALA 34 4.33 20 0.68 0.69 +++++++++*++++++++++ Upper QG PRO 33 - QD PRO 35 4.99 20 0.28 0.30 ++++++++++++++++*+++ Upper HG3 PRO 33 - HD2 PRO 35 5.98 20 0.72 0.73 ++++++++++++*+++++++ Upper HG3 PRO 33 - HD3 PRO 35 5.98 20 1.49 1.51 ++++++++++++*+++++++ Upper QB GLU- 77 - HN LYS+ 80 4.98 10 0.20 0.38 ++* + + + + ++ + Upper HA ARG+ 88 - QD ARG+ 88 4.02 1 0.02 0.26 * Upper QB PHE 92 - HN VAL 94 4.55 3 0.13 0.36 + * + VdW O GLY 5 - O GLU- 6 2.40 1 0.02 0.24 * VdW HN VAL 7 - HA TYR 86 1.95 1 0.06 0.31 * VdW N VAL 7 - HA TYR 86 2.30 1 0.01 0.22 * VdW C VAL 7 - HG21 VAL 7 2.40 1 0.02 0.28 * VdW C VAL 7 - HG22 VAL 7 2.40 1 0.02 0.34 * VdW HG21 VAL 7 - O VAL 7 2.20 1 0.02 0.21 * VdW HG22 VAL 7 - O VAL 7 2.20 1 0.01 0.22 * VdW O VAL 7 - O ILE 85 2.40 1 0.02 0.25 * VdW O VAL 7 - HB3 TYR 86 2.20 1 0.05 0.35 * VdW HB2 GLN 8 - C PHE 84 2.40 3 0.05 0.38 + *+ VdW HB2 GLN 8 - HB2 PHE 84 2.00 1 0.04 0.25 * VdW HN PHE 9 - HA PHE 84 1.95 4 0.07 0.30 +* + + VdW O PHE 9 - HA PHE 84 2.20 1 0.04 0.23 * VdW N PHE 13 - HD1 PHE 13 2.30 1 0.01 0.20 * VdW HB3 PHE 13 - O LYS+ 80 2.20 1 0.02 0.23 * VdW O PHE 13 - HA ASP- 78 2.20 2 0.14 0.21 * + VdW HN SER 15 - HN ASP- 78 1.90 2 0.06 0.24 * + VdW C LYS+ 17 - HG2 LYS+ 17 2.40 1 0.01 0.23 * VdW C LYS+ 17 - HN SER 19 2.35 3 0.16 0.20 + + * VdW O LYS+ 17 - O SER 21 2.40 10 0.20 0.28 +++ *+ ++ + ++ VdW HA SER 18 - O SER 21 2.20 7 0.16 0.36 + +* + + ++ VdW HN LYS+ 20 - HN SER 21 1.90 1 0.10 0.20 * VdW C LYS+ 20 - HZ3 TRP 67 2.40 1 0.05 0.21 * VdW C LYS+ 20 - HH2 TRP 67 2.40 1 0.03 0.23 * VdW HA LYS+ 20 - HZ3 TRP 67 2.00 3 0.06 0.24 + + * VdW N SER 21 - HH2 TRP 67 2.30 2 0.03 0.21 + * VdW C SER 21 - HZ2 TRP 67 2.40 2 0.03 0.24 + * VdW HA SER 21 - HH2 TRP 67 2.00 3 0.05 0.41 * + + VdW HB3 LEU 22 - HB2 LEU 63 2.00 1 0.07 0.23 * VdW C ASN 29 - CG ASN 29 2.80 2 0.03 0.22 * + VdW CB ALA 34 - HD3 PRO 35 2.40 20 0.27 0.33 +++++++++*++++++++++ VdW HB1 ALA 34 - HD3 PRO 35 2.00 2 0.11 0.23 * + VdW HB3 ALA 34 - HD3 PRO 35 2.00 2 0.11 0.23 * + VdW HB ILE 38 - HN THR 39 1.95 2 0.05 0.24 + * VdW N LEU 42 - HB3 PHE 92 2.30 1 0.01 0.23 * VdW N LEU 43 - HB2 PHE 92 2.30 1 0.02 0.37 * VdW O SER 49 - HE3 TRP 50 2.20 2 0.03 0.28 + * VdW HA TRP 50 - HE3 TRP 50 2.00 2 0.06 0.42 + * VdW HA VAL 52 - HB3 TRP 67 2.00 1 0.01 0.22 * VdW HA MET 54 - HA LEU 63 2.00 2 0.13 0.23 + * VdW HB3 LEU 63 - HH2 TRP 67 2.00 1 0.01 0.25 * VdW HB3 LEU 63 - CH2 TRP 67 2.35 1 0.02 0.41 * VdW O THR 64 - CH2 TRP 67 2.55 1 0.01 0.29 * VdW HN TRP 67 - CE3 TRP 67 2.30 1 0.02 0.36 * VdW HN TRP 67 - CD2 TRP 67 2.35 1 0.01 0.27 * VdW HE3 TRP 67 - HN GLU- 68 1.95 2 0.04 0.27 * + VdW HE3 TRP 67 - N GLU- 68 2.30 6 0.12 0.41 + * + + ++ VdW O TRP 67 - N VAL 71 2.50 1 0.03 0.24 * VdW HN PHE 84 - CG PHE 84 2.35 3 0.04 0.25 + *+ VdW HD2 PHE 84 - O PHE 84 2.20 1 0.02 0.21 * VdW HD1 PHE 84 - O PHE 84 2.20 1 0.01 0.20 * VdW HN ASP- 87 - HN ARG+ 88 1.90 1 0.03 0.46 * VdW O ASP- 87 - HB2 ARG+ 88 2.20 1 0.01 0.24 * VdW HA ARG+ 88 - CD ARG+ 88 2.40 1 0.02 0.27 * VdW CB ASP- 89 - HN ARG+ 90 2.35 3 0.04 0.22 + * + VdW HB3 ASP- 89 - HN ARG+ 90 1.95 7 0.18 0.38 + *+ ++ + + VdW HN PHE 92 - CG PHE 92 2.35 1 0.01 0.23 * VdW HN PHE 92 - CD1 PHE 92 2.30 1 0.02 0.37 * VdW HD1 PHE 92 - O PHE 92 2.20 1 0.01 0.29 * Angle PHI VAL 7 213.00 271.00 8 3.76 9.02 + ++ * + +++ Angle PSI VAL 7 141.00 161.00 13 6.94 14.83 ++++ ++ +++ + +*+ Angle PHI GLN 8 224.00 260.00 5 2.89 10.15 + +* + + Angle PSI GLN 8 146.00 172.00 1 1.39 11.61 * Angle PHI PHE 9 190.00 234.00 2 1.11 6.69 * + Angle PSI PHE 9 150.00 170.00 1 1.36 5.38 * Angle PSI LYS+ 11 131.00 159.00 1 1.90 6.60 * Angle PSI PHE 13 119.00 139.00 4 2.62 6.93 ++ * + Angle PHI ILE 14 232.00 270.00 16 6.51 11.04 ++++*+ ++ ++ + +++++ Angle PHI LYS+ 17 250.00 290.00 12 5.21 8.12 + + + + ++ *++ +++ Angle PSI LYS+ 17 320.00 0.00 9 4.59 9.19 ++ + ++ + + *+ Angle PHI SER 21 200.00 268.00 12 6.74 13.59 ++ ++++++*+ ++ Angle PSI SER 21 142.00 168.00 9 4.33 8.32 + + ++++* ++ Angle PSI ILE 24 110.00 132.00 14 5.61 9.08 + +++ +++*+ ++ +++ Angle PSI ASN 29 314.00 336.00 2 3.24 5.50 * + Angle PSI PRO 33 137.00 161.00 20 28.24 34.78 +++++++++*++++++++++ Angle PHI ALA 34 211.00 263.00 20 48.64 49.77 +++++++++*++++++++++ Angle PSI ALA 34 132.00 160.00 20 131.56 133.11 +*++++++++++++++++++ Angle PHI PHE 36 224.00 290.00 20 18.98 20.33 *+++++++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 21.41 23.61 +++++++++++++++++*++ Angle PSI PRO 37 137.00 159.00 19 6.42 7.55 +++++++++++++++*+ ++ Angle PHI THR 39 206.00 248.00 6 4.41 6.29 + + * ++ + Angle PSI VAL 40 140.00 162.00 20 7.66 10.16 ++++++++*+++++++++++ Angle PHI ASP- 41 218.00 250.00 17 6.60 9.67 +++++++ *++++++++ + Angle PSI LEU 43 139.00 169.00 1 1.27 9.27 * Angle PSI ARG+ 48 137.00 157.00 1 2.58 6.26 * Angle PHI TRP 50 209.00 259.00 2 1.98 7.47 * + Angle PHI THR 51 246.00 274.00 1 1.27 6.12 * Angle PHI LYS+ 55 208.00 238.00 2 3.26 5.92 * + Angle PSI GLU- 59 320.00 2.00 3 4.24 5.54 + * + Angle PHI PHE 62 219.00 251.00 5 3.62 6.38 + + * ++ Angle PSI PHE 62 133.00 161.00 3 2.64 5.66 + + * Angle PHI LEU 63 258.00 278.00 16 6.42 10.19 ++ ++ + +++*++++ +++ Angle PHI VAL 65 277.00 303.00 5 3.25 9.16 ++ * + + Angle PSI VAL 65 123.00 143.00 3 2.58 5.86 * + + Angle PHI TRP 67 288.00 308.00 1 1.32 7.59 * Angle PHI GLU- 68 287.00 307.00 4 1.89 11.65 + + + * Angle PHI ASN 69 283.00 303.00 1 0.61 5.48 * Angle PHI VAL 71 289.00 309.00 5 4.02 7.58 + * + + + Angle PSI LYS+ 72 312.00 332.00 1 0.84 5.21 * Angle PHI ASP- 73 283.00 303.00 1 2.03 5.34 * Angle PSI ASP- 73 321.00 341.00 14 5.52 8.51 +*++++ ++ + + ++++ Angle PHI ASN 74 255.00 275.00 17 6.50 9.60 +*+++++++ ++ + +++++ Angle PHI LEU 76 50.00 70.00 20 10.72 14.46 ++++++++++++++++*+++ Angle PSI GLU- 77 150.00 170.00 2 2.78 7.31 * + Angle PHI ASP- 78 273.00 307.00 20 9.34 13.14 ++++++++++*+++++++++ Angle PSI LYS+ 80 135.00 163.00 1 2.71 5.42 * Angle PHI TYR 81 221.00 267.00 1 0.45 8.20 * Angle PSI TYR 81 130.00 158.00 1 1.22 11.99 * Angle PHI LEU 82 225.00 249.00 1 0.79 7.66 * Angle PSI GLN 83 125.00 145.00 3 1.94 9.46 + +* Angle PHI PHE 84 232.00 258.00 6 2.25 7.73 ++ + + *+ Angle PSI PHE 84 118.00 138.00 2 1.70 6.14 + * Angle PHI ILE 85 234.00 262.00 6 4.03 10.26 ++ + + *+ Angle PHI TYR 86 233.00 253.00 6 2.63 9.16 + + + *++ Angle PHI ARG+ 90 224.00 264.00 1 0.87 7.49 * Angle PSI ARG+ 90 109.00 147.00 20 34.32 39.52 +++++++*++++++++++++ Angle PHI THR 91 224.00 256.00 1 1.09 5.19 * Angle PSI THR 91 118.00 140.00 1 1.53 14.59 * Angle PHI PHE 92 232.00 254.00 1 1.59 19.38 * Angle PSI PHE 92 123.00 155.00 1 0.93 14.92 * Angle PHI TYR 93 236.00 268.00 1 1.02 15.26 * Angle PSI TYR 93 114.00 136.00 1 0.72 11.49 * Angle PHI VAL 94 223.00 261.00 1 2.67 9.49 * 124 violated distance constraints. 59 violated van der Waals constraints. 64 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.86 +/- 0.18 A (0.55..1.28 A) Average heavy atom RMSD to mean : 1.72 +/- 0.15 A (1.47..2.18 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 1.02 1.22 0.54 1.12 1.09 0.99 0.83 1.36 1.64 1.04 1.26 1.39 1.31 1.05 1.08 1.59 1.25 1.12 1.18 0.76 2 2.36 0.63 1.01 0.98 1.13 0.75 1.22 1.27 1.13 0.96 0.89 0.92 1.24 1.09 1.01 1.49 1.33 0.94 1.12 0.58 3 2.43 1.72 1.19 1.01 1.35 0.86 1.44 1.32 1.04 1.15 1.07 1.06 1.40 1.25 1.22 1.33 1.47 1.06 1.29 0.77 4 1.61 2.47 2.46 1.16 1.04 0.95 0.79 1.17 1.64 0.94 1.38 1.35 1.23 0.92 1.18 1.53 1.20 1.12 1.07 0.70 5 2.56 2.12 2.21 2.53 1.24 1.09 1.33 1.45 1.39 1.14 1.14 1.26 1.34 1.35 1.24 1.50 1.36 1.17 1.21 0.84 6 2.39 2.23 2.25 2.31 2.42 1.12 0.95 1.14 1.87 0.94 1.43 1.44 0.70 1.16 1.47 1.42 0.90 1.27 0.82 0.79 7 2.31 2.24 2.14 2.31 2.58 2.49 1.05 1.17 1.20 0.97 0.97 0.84 1.21 0.98 1.04 1.32 1.25 1.06 1.16 0.55 8 1.92 2.68 2.80 2.10 2.95 2.61 2.52 1.10 1.87 0.89 1.52 1.47 1.00 0.96 1.42 1.50 1.12 1.27 0.93 0.81 9 2.52 2.49 2.50 2.42 2.87 2.58 2.47 2.01 1.82 1.10 1.67 1.51 1.01 1.07 1.68 1.29 1.41 1.34 1.09 0.96 10 3.08 2.58 2.23 3.05 2.63 2.85 2.40 3.33 3.20 1.49 1.38 1.11 1.92 1.73 1.28 1.98 2.01 1.28 1.87 1.28 11 2.28 2.13 2.36 2.41 2.43 2.33 2.46 2.03 2.23 2.89 1.39 1.16 1.08 1.11 1.25 1.54 1.11 1.06 0.91 0.67 12 2.45 2.12 2.20 2.55 2.37 2.48 2.06 2.85 2.94 2.34 2.65 1.14 1.46 1.46 0.99 1.71 1.49 1.09 1.39 0.95 13 2.86 2.30 2.32 2.93 2.57 2.76 2.15 3.04 2.91 2.15 2.45 2.26 1.50 1.28 1.19 1.70 1.51 1.24 1.36 0.92 14 2.72 2.32 2.63 2.59 2.60 1.99 2.80 2.39 2.24 3.26 2.16 2.73 2.86 1.32 1.54 1.51 1.17 1.17 0.78 0.90 15 2.18 2.47 2.44 2.00 2.77 2.54 2.16 2.33 2.54 3.00 2.66 2.44 2.59 2.75 1.56 1.18 1.19 1.42 1.15 0.83 16 2.13 2.42 2.54 2.17 2.61 2.57 2.14 2.47 2.59 2.66 2.50 2.18 2.47 2.69 2.61 2.07 1.67 0.99 1.49 1.00 17 2.56 2.42 2.25 2.49 2.52 2.37 2.35 2.71 2.59 2.91 2.59 2.38 2.67 2.65 2.12 3.06 1.34 1.72 1.45 1.23 18 2.41 2.41 2.44 2.49 2.65 2.01 2.64 2.64 2.68 3.17 2.39 2.66 2.81 2.48 2.62 2.85 2.36 1.58 1.05 1.00 19 2.47 2.25 2.25 2.45 2.45 2.43 2.64 2.37 2.19 2.74 1.97 2.45 2.65 2.17 2.82 2.25 2.78 2.74 1.15 0.82 20 2.60 2.32 2.58 2.52 2.48 2.23 2.74 2.31 2.25 3.25 2.11 2.68 2.77 1.80 2.67 2.65 2.69 2.42 2.06 0.79 mean 1.63 1.47 1.53 1.63 1.79 1.61 1.59 1.80 1.79 2.18 1.55 1.68 1.88 1.78 1.75 1.74 1.80 1.83 1.64 1.72 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.16 +/- 0.25 A (0.54..1.64 A) (heavy): 2.41 +/- 0.32 A (1.61..3.08 A) Structure 2 (bb ): 1.06 +/- 0.20 A (0.63..1.49 A) (heavy): 2.32 +/- 0.21 A (1.72..2.68 A) Structure 3 (bb ): 1.18 +/- 0.21 A (0.63..1.47 A) (heavy): 2.36 +/- 0.23 A (1.72..2.80 A) Structure 4 (bb ): 1.13 +/- 0.25 A (0.54..1.64 A) (heavy): 2.41 +/- 0.31 A (1.61..3.05 A) Structure 5 (bb ): 1.23 +/- 0.14 A (0.98..1.50 A) (heavy): 2.54 +/- 0.20 A (2.12..2.95 A) Structure 6 (bb ): 1.18 +/- 0.28 A (0.70..1.87 A) (heavy): 2.41 +/- 0.22 A (1.99..2.85 A) Structure 7 (bb ): 1.05 +/- 0.15 A (0.75..1.32 A) (heavy): 2.40 +/- 0.22 A (2.06..2.80 A) Structure 8 (bb ): 1.19 +/- 0.29 A (0.79..1.87 A) (heavy): 2.53 +/- 0.37 A (1.92..3.33 A) Structure 9 (bb ): 1.31 +/- 0.23 A (1.01..1.82 A) (heavy): 2.54 +/- 0.29 A (2.01..3.20 A) Structure 10 (bb ): 1.56 +/- 0.32 A (1.04..2.01 A) (heavy): 2.83 +/- 0.36 A (2.15..3.33 A) Structure 11 (bb ): 1.12 +/- 0.19 A (0.89..1.54 A) (heavy): 2.37 +/- 0.24 A (1.97..2.89 A) Structure 12 (bb ): 1.31 +/- 0.24 A (0.89..1.71 A) (heavy): 2.46 +/- 0.24 A (2.06..2.94 A) Structure 13 (bb ): 1.29 +/- 0.22 A (0.84..1.70 A) (heavy): 2.61 +/- 0.27 A (2.15..3.04 A) Structure 14 (bb ): 1.26 +/- 0.28 A (0.70..1.92 A) (heavy): 2.52 +/- 0.34 A (1.80..3.26 A) Structure 15 (bb ): 1.22 +/- 0.21 A (0.92..1.73 A) (heavy): 2.51 +/- 0.26 A (2.00..3.00 A) Structure 16 (bb ): 1.33 +/- 0.29 A (0.99..2.07 A) (heavy): 2.50 +/- 0.25 A (2.13..3.06 A) Structure 17 (bb ): 1.54 +/- 0.23 A (1.18..2.07 A) (heavy): 2.55 +/- 0.23 A (2.12..3.06 A) Structure 18 (bb ): 1.34 +/- 0.25 A (0.90..2.01 A) (heavy): 2.57 +/- 0.24 A (2.01..3.17 A) Structure 19 (bb ): 1.21 +/- 0.20 A (0.94..1.72 A) (heavy): 2.43 +/- 0.25 A (1.97..2.82 A) Structure 20 (bb ): 1.18 +/- 0.26 A (0.78..1.87 A) (heavy): 2.48 +/- 0.32 A (1.80..3.25 A) Mean structure (bb ): 0.86 +/- 0.18 A (0.55..1.28 A) (heavy): 1.72 +/- 0.15 A (1.47..2.18 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 5.86 6.36 0.00 0.00 2 ALA : 5.36 5.50 0.70 1.33 3 ASP- : 4.84 5.60 0.83 2.25 4 THR : 4.19 4.77 1.09 2.19 5 GLY : 3.05 3.07 0.51 0.83 6 GLU- : 1.89 2.46 0.38 1.40 7 VAL : 1.23 1.44 0.09 0.38 8 GLN : 0.70 1.16 0.12 1.03 9 PHE : 0.65 2.26 0.12 2.03 10 MET : 0.72 1.26 0.08 1.01 11 LYS+ : 0.68 1.37 0.05 1.44 12 PRO : 0.66 0.77 0.05 0.07 13 PHE : 0.61 1.61 0.10 1.17 14 ILE : 0.56 1.12 0.07 0.92 15 SER : 0.60 0.81 0.04 0.40 16 GLU- : 0.65 1.09 0.03 0.93 17 LYS+ : 0.64 1.42 0.04 1.16 18 SER : 0.58 0.81 0.04 0.53 19 SER : 0.63 0.81 0.05 0.47 20 LYS+ : 0.71 1.12 0.03 0.65 21 SER : 0.65 0.77 0.09 0.33 22 LEU : 0.53 1.01 0.07 0.86 23 GLU- : 0.50 1.20 0.04 0.96 24 ILE : 0.45 0.59 0.03 0.38 25 PRO : 0.54 0.58 0.04 0.07 26 LEU : 0.61 1.01 0.03 0.75 27 GLY : 0.72 0.74 0.03 0.04 28 PHE : 0.67 1.38 0.03 1.13 29 ASN : 0.68 1.30 0.02 0.98 30 GLU- : 0.79 1.32 0.04 0.99 31 TYR : 0.93 2.85 0.12 2.36 32 PHE : 0.96 2.56 0.17 1.96 33 PRO : 0.73 0.86 0.09 0.13 34 ALA : 0.96 1.04 0.06 0.07 35 PRO : 1.30 1.34 0.06 0.09 36 PHE : 1.12 2.02 0.04 1.15 37 PRO : 0.91 1.09 0.06 0.10 38 ILE : 0.64 1.17 0.08 0.97 39 THR : 0.51 0.60 0.09 0.22 40 VAL : 0.45 0.76 0.04 0.51 41 ASP- : 0.41 1.01 0.05 0.88 42 LEU : 0.43 0.89 0.07 0.67 43 LEU : 0.46 0.94 0.08 0.83 44 ASP- : 0.58 1.28 0.28 1.26 45 TYR : 1.13 2.38 0.34 2.46 46 SER : 2.04 2.84 0.51 1.45 47 GLY : 1.67 1.61 0.23 0.26 48 ARG+ : 1.27 2.26 0.08 1.72 49 SER : 0.87 0.88 0.12 0.24 50 TRP : 0.77 1.86 0.08 1.58 51 THR : 0.68 0.85 0.08 0.40 52 VAL : 0.60 0.68 0.10 0.21 53 ARG+ : 0.67 1.79 0.09 1.44 54 MET : 0.62 1.11 0.08 0.93 55 LYS+ : 0.50 0.89 0.04 0.73 56 LYS+ : 0.54 1.29 0.05 1.03 57 ARG+ : 0.57 1.56 0.05 1.40 58 GLY : 0.76 0.78 0.04 0.07 59 GLU- : 0.82 1.55 0.03 1.16 60 LYS+ : 0.63 1.15 0.12 0.83 61 VAL : 0.47 0.82 0.06 0.69 62 PHE : 0.41 1.44 0.03 1.41 63 LEU : 0.49 0.96 0.05 0.76 64 THR : 0.57 0.86 0.10 0.62 65 VAL : 0.80 1.29 0.06 0.78 66 GLY : 0.90 0.91 0.09 0.14 67 TRP : 0.80 1.89 0.05 1.88 68 GLU- : 0.71 1.48 0.03 1.12 69 ASN : 0.79 1.10 0.02 0.56 70 PHE : 0.75 2.25 0.02 1.67 71 VAL : 0.59 0.60 0.02 0.15 72 LYS+ : 0.65 1.79 0.02 1.42 73 ASP- : 0.71 1.09 0.01 0.75 74 ASN : 0.68 1.01 0.02 0.66 75 ASN : 0.60 0.93 0.03 0.65 76 LEU : 0.50 0.86 0.03 0.66 77 GLU- : 0.46 0.98 0.03 0.77 78 ASP- : 0.49 1.10 0.06 0.96 79 GLY : 0.64 0.67 0.07 0.10 80 LYS+ : 0.56 1.40 0.07 1.31 81 TYR : 0.54 2.01 0.12 2.12 82 LEU : 0.70 1.18 0.12 1.13 83 GLN : 0.87 1.48 0.12 1.18 84 PHE : 1.38 3.47 0.17 2.15 85 ILE : 1.06 1.12 0.10 0.57 86 TYR : 1.39 3.84 0.23 2.60 87 ASP- : 1.23 2.09 0.49 1.45 88 ARG+ : 1.60 4.06 0.42 3.41 89 ASP- : 1.14 1.32 0.20 0.71 90 ARG+ : 0.82 1.74 0.08 1.46 91 THR : 0.61 0.76 0.09 0.26 92 PHE : 0.59 1.64 0.12 1.46 93 TYR : 0.51 2.16 0.06 2.05 94 VAL : 0.57 0.71 0.08 0.31 95 ILE : 0.55 0.96 0.08 0.64 96 ILE : 0.59 0.82 0.07 0.39 97 TYR : 0.75 1.66 0.19 1.27 98 GLY : 1.10 1.43 0.35 0.85 99 HIS : 1.59 3.53 0.56 2.66 100 ASN : 1.97 2.46 0.60 1.71 101 MET : 3.81 5.27 0.88 3.14 102 CYS : 5.75 6.26 0.00 0.00