Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 55.77 25 0.0979 1.03 47 45.2 0.48 28 3.5656 16.66 2 57.14 25 0.0979 1.17 55 46.8 0.43 27 3.7931 15.97 3 57.52 29 0.0988 1.09 53 47.2 0.53 32 3.6471 17.37 4 57.65 24 0.1001 1.12 48 44.0 0.38 31 3.8505 16.84 5 57.78 21 0.1023 1.37 46 42.4 0.42 26 3.4685 18.25 6 60.76 23 0.1030 1.28 48 46.5 0.41 21 3.7829 18.77 7 60.81 26 0.1044 1.36 45 43.4 0.42 33 3.8853 21.82 8 60.86 21 0.0997 1.15 62 47.0 0.50 29 4.2873 18.38 9 61.07 31 0.1017 1.06 47 46.4 0.69 31 3.7244 14.46 10 61.11 26 0.1048 1.26 47 43.1 0.59 28 3.5183 14.65 11 61.20 26 0.1030 1.31 50 45.0 0.48 33 3.7166 14.89 12 61.35 28 0.1019 1.26 53 46.4 0.50 30 4.0470 18.70 13 61.48 20 0.1041 1.32 54 43.3 0.49 29 3.7073 16.29 14 61.53 31 0.1042 1.15 52 46.1 0.49 25 3.7749 19.97 15 62.16 26 0.1023 1.22 53 47.6 0.48 38 4.3421 17.09 16 62.26 22 0.1030 1.18 58 49.0 0.48 29 3.5955 15.36 17 62.45 36 0.1059 1.19 45 44.8 0.50 28 3.5002 15.41 18 62.75 30 0.1032 1.19 52 49.9 0.43 36 4.1144 15.96 19 63.22 25 0.1052 1.24 54 48.2 0.46 29 3.8297 21.96 20 63.55 32 0.1057 1.13 54 46.5 0.50 33 3.7781 13.17 Ave 60.62 26 0.1024 1.20 51 45.9 0.48 30 3.7964 17.10 +/- 2.16 4 0.0024 0.09 4 2.0 0.07 4 0.2370 2.29 Min 55.77 20 0.0979 1.03 45 42.4 0.38 21 3.4685 13.17 Max 63.55 36 0.1059 1.37 62 49.9 0.69 38 4.3421 21.96 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD2 LEU 17 - HA2 GLY 78 3.88 9 0.34 0.92 ++ + +* ++++ peak 2172 Upper HB2 ASN 19 - QG2 VAL 20 3.70 20 1.05 1.28 +++++*++++++++++++++ peak 123 Upper QG2 VAL 20 - H LYS 114 3.56 10 0.45 0.99 + +++* + ++ ++ peak 1204 Upper QG2 VAL 20 - QE TYR 116 3.34 11 0.60 1.22 + + ++ + +* ++++ peak 520 Upper H ASP 28 - QG1 VAL 31 4.14 9 0.57 0.72 + *+ ++ ++++ peak 1333 Upper HA PRO 29 - QG2 ILE 32 3.54 16 0.64 0.81 + +*+ + +++++++++++ peak 1434 Upper H VAL 31 - HB ILE 32 4.10 14 0.68 0.85 ++++ ++*++ + ++ + + peak 1443 Upper QG2 VAL 31 - HB ILE 32 4.60 7 0.32 1.00 + + + + + + * peak 2668 Upper HB ILE 32 - H LEU 36 4.51 14 0.68 0.95 + +++*+++ + ++++ + peak 175 Upper HA LEU 36 - QD2 LEU 36 3.20 8 0.50 0.62 +++ + * + ++ peak 209 QD2 LEU 36 - HA ARG 38 Upper HA ILE 42 - QG1 VAL 43 4.43 18 0.87 1.01 ++++++++++ ++++ +*++ peak 2943 Upper HA ILE 42 - HB VAL 75 4.37 10 0.53 1.16 + + + ++ ++ * ++ peak 2836 Upper HB VAL 43 - H VAL 75 4.41 7 0.30 1.10 + + + ++ *+ peak 2552 Upper QG2 THR 46 - H GLY 73 4.50 11 0.61 0.72 + + ++++ ++*+ + peak 1753 Upper HG LEU 47 - H PHE 50 4.17 6 0.37 0.95 + + + *+ + peak 1734 Upper H PHE 50 - QG2 ILE 63 4.90 6 0.49 0.84 ++ ++* + peak 1735 Upper QD PHE 50 - HB VAL 71 3.78 8 0.44 0.94 *+ ++ + +++ peak 175 Upper QE PHE 50 - H GLN 51 4.46 17 0.73 0.99 + + +++++++++++*+++ peak 1168 Upper H ILE 63 - HG13 ILE 63 4.29 10 0.44 0.86 +*+ ++++ + + + peak 982 Upper QD1 ILE 63 - H VAL 71 4.44 8 0.54 0.85 +*+ + + + + + peak 1783 Upper QG1 VAL 64 - HB2 SER 66 4.26 8 0.56 0.87 + + ++ + *+ + peak 3128 Upper QG2 VAL 71 - HD2 HIS 72 3.57 12 0.64 0.77 +++*+ + + + ++++ peak 421 Upper HB2 LEU 76 - H MET 77 3.87 18 0.68 0.76 +++ ++++++++++++*++ peak 89 Upper HA VAL 79 - HB3 LEU 84 4.62 12 0.55 1.06 ++ * ++ ++ + ++++ peak 578 Upper QG2 VAL 79 - H THR 80 3.74 11 0.47 0.72 *++ ++ + + + ++ + peak 870 Upper HB3 GLU 85 - H ASP 88 4.20 20 1.14 1.26 +++++++++++*++++++++ peak 1747 Upper HA ASN 86 - HB3 LEU 87 4.71 20 0.76 0.82 ++++++++++++++++++*+ peak 638 Upper HA VAL 98 - QG2 THR 99 3.93 7 0.59 0.62 *++ + + + + peak 2605 Upper HB2 ARG 104 - H ASP 106 3.67 6 0.23 0.67 + + * + + + peak 446 Upper H LYS 149 - HB ILE 150 3.29 20 0.85 0.88 +++++++++*++++++++++ peak 1845 VdW CA LEU 15 - CD1 LEU 15 3.00 9 0.14 0.26 + + + + + +* + + VdW HA LEU 15 - CD1 LEU 15 2.60 10 0.20 0.37 + *++ + + ++ + + VdW CB LEU 15 - H GLN 16 2.55 9 0.12 0.36 + + + + + +* + + VdW CG LEU 15 - H GLN 16 2.55 9 0.11 0.25 + + + + + +* + + VdW HD2 HIS 18 - O VAL 79 2.30 12 0.24 0.39 +++ ++ ++ + + ++ * VdW HA VAL 20 - H LYS 114 1.95 8 0.14 0.29 +*+ + ++ ++ VdW O VAL 20 - N LEU 76 2.75 7 0.12 0.30 + + + ++ +* VdW HB2 PHE 21 - CG2 VAL 113 2.60 8 0.19 0.29 ++ +* ++ ++ VdW N TYR 23 - CD1 TYR 23 3.05 6 0.10 0.26 + ++ + +* VdW HA ASP 28 - CD PRO 29 2.60 15 0.21 0.27 +*+ ++++++++ ++++ VdW N VAL 31 - CG2 VAL 31 2.85 6 0.09 0.22 + * + + + + VdW O ASN 33 - CA ASP 37 2.90 7 0.20 0.27 + * ++ + ++ VdW N VAL 34 - CG2 VAL 34 2.85 13 0.17 0.24 + ++ ++ ++ + +++ *+ VdW H VAL 34 - CG2 VAL 34 2.55 15 0.26 0.37 ++++ *++++ + +++ ++ VdW N LEU 36 - HG LEU 36 2.45 7 0.11 0.34 + +*+ + ++ VdW HG LEU 36 - N ASP 37 2.45 6 0.11 0.42 + + * + + + VdW O LEU 36 - CB ASP 37 2.90 15 0.33 0.53 ++* + + +++++ +++++ VdW O LEU 36 - HB2 ASP 37 2.30 6 0.12 0.35 +++ + * + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++++++++*+ VdW CG2 THR 39 - C THR 39 2.90 12 0.20 0.26 +++ + +++*+ + ++ VdW HA ILE 42 - O VAL 75 2.30 8 0.16 0.45 + + + + + * ++ VdW CG2 ILE 42 - C ILE 42 2.90 20 0.32 0.33 ++++++*+++++++++++++ VdW CG2 VAL 43 - C VAL 43 2.90 7 0.10 0.33 + + * ++ ++ VdW N LEU 47 - O VAL 71 2.75 16 0.23 0.32 ++++++++ + + ++ +++* VdW HB3 LEU 47 - CG2 VAL 71 2.60 6 0.09 0.32 ++ +* + + VdW HB3 PHE 50 - CG1 ILE 63 2.60 9 0.13 0.36 ++ ++++ * + + VdW HB3 PHE 50 - HG12 ILE 63 2.00 7 0.15 0.43 *+ + + + + + VdW HD2 PHE 50 - O VAL 64 2.30 6 0.14 0.36 + + + + + * VdW N TYR 60 - HD2 PRO 61 2.45 15 0.23 0.59 ++++++++ *+ ++ + ++ VdW CB TYR 60 - CD PRO 61 3.20 15 0.23 0.58 ++ +++++* ++++ + ++ VdW CG1 ILE 63 - H VAL 64 2.55 6 0.11 0.35 ++ * + + + VdW HG13 ILE 63 - H VAL 64 1.95 8 0.19 0.41 ++ +* + + + + VdW HA VAL 64 - CD PRO 65 2.60 19 0.23 0.26 ++++++++*++ ++++++++ VdW N HIS 72 - CD2 HIS 72 3.05 18 0.28 0.42 ++ +++*++++++ ++++++ VdW CG2 VAL 75 - C VAL 75 2.90 10 0.15 0.33 + + + +* ++ + ++ VdW N VAL 79 - CG2 VAL 79 2.85 10 0.12 0.25 *++ + + + + ++ + VdW CG1 VAL 79 - O VAL 79 2.90 8 0.16 0.47 + + + *+ + + + VdW O THR 80 - N LEU 84 2.75 6 0.18 0.26 ++ + + + * VdW O ASN 86 - N VAL 90 2.75 16 0.24 0.31 ++++++++ ++ ++++ +* VdW CG2 ILE 119 - C ILE 119 2.90 13 0.22 0.33 +++ + + + +++ *+ ++ VdW O ASN 120 - C LYS 121 2.80 6 0.09 0.36 + * + +++ VdW CB ASP 123 - CD PRO 124 3.20 6 0.08 0.31 ++ + + + * VdW CG TRP 135 - C TRP 135 2.90 10 0.14 0.26 +++ + + +++ * + VdW CG ARG 137 - C ARG 137 2.90 13 0.19 0.24 ++ ++ + +++ + + +*+ VdW HG3 ARG 137 - C ARG 137 2.50 18 0.24 0.38 +++*++++++++ +++ +++ VdW CG LYS 142 - C LYS 142 2.90 8 0.11 0.24 +++ ++ + +* VdW CG2 ILE 144 - C ILE 144 2.90 20 0.31 0.32 +*++++++++++++++++++ VdW O ILE 144 - N LYS 148 2.75 8 0.10 0.24 +*++ + + ++ VdW HG3 GLU 145 - N THR 146 2.45 6 0.10 0.23 *+ + + + + VdW CG PHE 147 - C PHE 147 2.90 9 0.11 0.25 ++++ ++ + +* VdW CG2 ILE 150 - C ILE 150 2.90 20 0.33 0.33 ++++++++++++++++*+++ Angle PSI HIS 18 139.00 159.00 12 6.82 12.21 ++++ *+ + + + ++ + Angle PHI VAL 20 -132.00 -112.00 6 3.70 6.01 + + + ++ * Angle PHI PHE 21 -129.00 -95.00 10 6.09 13.17 + + ++ + ++ ++* Angle PSI PRO 29 -37.00 -25.00 6 3.39 6.33 + ++ * + + Angle PHI VAL 31 -76.00 -56.00 18 7.40 10.85 +++++++ *++ ++++++++ Angle PHI ILE 32 -73.00 -53.00 10 5.42 9.81 ++ + + + +++ +* Angle PHI VAL 34 -81.00 -61.00 12 6.95 12.22 +++++ + ++ ++ +* Angle PSI VAL 34 -51.00 -31.00 19 8.59 11.48 +++++ ++++*+++++++++ Angle PSI MET 35 -35.00 -15.00 19 6.78 10.71 ++++ +++++++++*+++++ Angle PSI LEU 36 -34.00 10.00 9 4.55 16.77 + + + +++* + + Angle PSI THR 39 120.00 150.00 11 6.30 14.83 +++*++ ++ ++ + Angle PSI PRO 40 116.00 150.00 20 9.34 10.62 +*++++++++++++++++++ Angle PHI VAL 43 -130.00 -110.00 6 4.54 6.04 + +++ +* Angle PSI SER 44 123.00 143.00 15 6.45 10.83 +* ++++ +++ ++++ ++ Angle PHI ALA 45 -145.00 -125.00 20 7.32 9.99 ++++*+++++++++++++++ Angle PSI ALA 45 131.00 157.00 18 8.16 12.32 ++++++++*++++++ +++ Angle PSI THR 46 118.00 138.00 15 6.19 8.61 + + +++++*+++++++ Angle PSI LEU 47 94.00 144.00 20 9.80 12.27 ++++++++++++*+++++++ Angle PSI PRO 48 133.00 151.00 9 4.99 12.06 * ++ +++ + + + Angle PHI VAL 64 -148.00 -124.00 19 11.28 16.67 +++++++*++ +++++++++ Angle PSI GLU 67 -36.00 -14.00 7 4.24 9.48 +* ++ + + + Angle PHI VAL 71 -144.00 -114.00 6 4.18 9.69 ++ * ++ + Angle PSI VAL 71 120.00 142.00 6 3.75 7.65 ++ ++ + * Angle PHI HIS 72 -126.00 -76.00 13 5.98 11.86 *+++++ + + + ++++ Angle PHI THR 80 -117.00 -71.00 10 5.08 9.86 +++*+ +++ ++ Angle PHI ASP 88 -73.00 -53.00 20 16.23 21.96 ++++++++++++++++++*+ Angle PSI ALA 89 -47.00 -27.00 7 3.38 7.36 + * + ++ + + Angle PHI VAL 103 -130.00 -84.00 8 4.51 5.58 + + * + ++++ Angle PSI GLU 105 -55.00 -35.00 6 2.88 13.26 + + + * + + Angle PSI MET 117 113.00 151.00 7 4.12 9.68 + ++ +* ++ Angle PHI ILE 119 -78.00 -50.00 9 4.59 12.23 ++++ + ++ * + Angle PHI ASN 120 -107.00 -79.00 6 2.30 6.84 ++ * + + + Angle PSI ASN 120 -9.00 11.00 6 3.47 12.09 + + ++*+ Angle PSI ILE 144 -54.00 -34.00 18 7.08 11.16 +++++ ++++ +++++++*+ Angle PHI GLU 145 -72.00 -52.00 10 3.60 7.30 + +++ + *+ +++ Angle PSI PHE 147 -51.00 -31.00 11 6.05 10.60 +++++ +*+ + ++ Angle PHI LYS 149 -74.00 -54.00 20 9.85 11.51 ++++++++++*+++++++++ Angle PHI CYS 153 -71.00 -51.00 19 6.22 8.77 +++++*++++++ +++++++ 30 violated distance constraints. 38 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.95 +/- 0.16 A (0.72..1.30 A; 20 structures) Average heavy atom RMSD to mean : 1.47 +/- 0.21 A (1.16..1.87 A; 20 structures)