Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 32.37 34 0.0740 1.40 45 36.8 0.49 37 4.9365 27.90 2 34.00 33 0.0766 1.20 35 35.6 0.42 30 5.5744 31.24 3 38.60 34 0.0817 1.26 45 40.3 0.58 36 5.6407 23.79 4 40.46 45 0.0796 1.19 53 41.4 0.51 36 6.3281 33.18 5 44.50 43 0.0863 1.53 48 40.5 0.62 32 6.4849 33.13 6 45.26 43 0.0887 1.39 57 45.4 0.62 37 5.6693 24.05 7 45.68 42 0.0903 1.20 55 44.3 0.70 29 5.8044 29.23 8 46.36 45 0.0955 1.49 45 41.7 0.49 34 6.0135 32.87 9 46.79 37 0.0908 1.74 51 42.3 0.55 40 6.4925 34.91 10 46.91 52 0.0910 1.24 60 47.9 0.49 46 5.8649 27.36 11 47.28 50 0.0955 1.46 54 47.3 0.52 44 5.6597 23.20 12 49.16 43 0.0954 1.52 55 42.3 0.55 34 6.4200 30.90 13 49.22 37 0.0937 1.60 61 43.5 0.67 39 5.7468 28.69 14 50.83 52 0.0950 1.69 56 53.6 0.57 48 6.0097 28.16 15 54.09 46 0.0970 1.47 72 49.9 0.64 40 6.1080 30.17 16 55.19 46 0.0923 1.54 69 52.5 0.78 38 6.7642 39.15 17 55.60 48 0.1010 1.43 67 51.5 0.89 48 5.9064 29.45 18 55.78 62 0.1090 1.85 49 48.0 0.56 50 6.0438 28.12 19 55.82 55 0.1080 1.59 53 44.1 0.48 42 6.3538 28.19 20 56.18 55 0.0999 1.48 75 57.4 0.60 48 6.1782 27.35 Ave 47.50 45 0.0921 1.47 55 45.3 0.59 39 6.0000 29.55 +/- 6.92 8 0.0090 0.18 10 5.5 0.11 6 0.4070 3.78 Min 32.37 33 0.0740 1.19 35 35.6 0.42 29 4.9365 23.20 Max 56.18 62 0.1090 1.85 75 57.4 0.89 50 6.7642 39.15 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ASN 19 - H LEU 76 5.50 7 0.30 1.21 ++ +++ * + peak 695 Upper HA ASN 19 - HA MET 77 4.79 7 0.24 0.90 ++* ++ + + peak 116 Upper HB2 ASN 19 - QG2 VAL 71 3.80 18 0.93 1.85 +++++++ ++++++++*++ peak 123 Upper H VAL 20 - QG1 VAL 79 4.06 9 0.37 1.42 +++ +++ + * + peak 802 Upper QG1 VAL 20 - HB3 PHE 21 4.76 8 0.22 0.81 * ++ ++ +++ peak 1407 Upper H PHE 21 - QD1 ILE 102 5.50 14 0.50 1.21 ++++ + ++++ * + ++ + peak 2350 Upper HB3 PHE 21 - QG1 VAL 71 3.88 8 0.28 0.83 ++ + +* + ++ peak 465 Upper QD PHE 21 - HG13 ILE 102 4.09 19 0.86 1.52 ++++++++ ++*++++++++ peak 1945 Upper H VAL 22 - QG2 VAL 75 4.16 17 0.85 1.67 ++++ +++++++++ ++*+ peak 1502 Upper H VAL 22 - H LEU 76 4.91 11 0.31 0.97 + ++ ++ + +* +++ peak 696 Upper QG1 VAL 22 - H LYS 74 3.68 11 0.40 1.18 ++++++ + +++ * peak 1310 Upper H ALA 45 - H VAL 75 4.24 13 0.51 1.13 ++ ++++++ +*+ + + peak 1393 Upper HA ALA 45 - QG2 THR 46 4.40 6 0.26 1.07 ++ + ++* peak 285 Upper HA ALA 45 - HA VAL 103 3.85 19 1.11 1.60 ++++++++++ +*+++++++ peak 746 Upper QB ALA 45 - H GLY 73 5.12 7 0.24 0.95 * + + +++ + peak 1751 Upper QB ALA 45 - H LYS 74 3.67 11 0.50 1.74 ++++ + * +++++ peak 1313 Upper QB ALA 45 - HB2 LYS 74 4.95 6 0.25 1.01 + + + *+ + peak 481 Upper QB ALA 45 - HA VAL 75 3.92 6 0.38 1.53 + * +++ + peak 495 Upper H THR 46 - HG3 PRO 48 5.50 12 0.39 0.98 + + + *+ +++ ++++ peak 2482 Upper H THR 46 - HB3 GLU 105 5.50 9 0.27 0.61 ++++++ * ++ peak 511 Upper HB THR 46 - H VAL 103 4.39 7 0.27 1.21 ++ + + +*+ peak 1124 Upper H LEU 47 - HA HIS 72 4.48 8 0.29 1.21 + + ++ + + + * peak 666 Upper HB2 LEU 47 - H GLY 73 5.50 6 0.28 1.30 + *++++ peak 1750 Upper HG LEU 47 - H PHE 50 4.17 11 0.53 1.12 + + +++ +++* + + peak 1734 Upper QD1 LEU 47 - QG2 ILE 63 4.02 8 0.25 1.07 ++ + + + ++* peak 1315 Upper QD1 LEU 47 - HB THR 115 5.50 10 0.36 1.20 ++++ + + ++ + * peak 2141 Upper QD2 LEU 47 - QE PHE 50 4.54 6 0.21 0.97 ++ + + +* peak 1529 Upper HD3 PRO 48 - HG13 ILE 102 4.54 15 0.65 1.28 +++++++++ ++ *++ + peak 307 Upper H PHE 50 - H VAL 71 4.46 7 0.20 0.68 ++ + + *++ peak 356 Upper HA GLN 51 - QG2 VAL 71 4.59 8 0.23 0.80 + + ++ +* ++ peak 324 Upper H ILE 63 - H TYR 116 5.50 9 0.24 0.60 ++ +++ + + + * peak 154 Upper QG2 ILE 63 - QG1 VAL 71 4.99 6 0.22 1.10 + + + +*+ peak 1701 Upper H VAL 71 - HG13 ILE 102 4.67 7 0.23 0.75 + *+ ++ ++ peak 1954 Upper QG2 VAL 79 - QG2 THR 80 2.94 9 0.31 0.72 ++++ + + * + + peak 1810 Upper HA THR 99 - H ASN 162 4.32 7 0.21 0.62 + + ++ ++* peak 694 Upper H VAL 100 - H ASN 162 5.20 6 0.19 0.67 + + + ++* peak 331 Upper H GLY 101 - H ILE 102 3.98 7 0.27 0.66 + + ++ ++* peak 578 Upper H GLY 101 - HB ILE 102 5.50 11 0.37 0.87 ++ +++++ + *+ + peak 978 Upper H ILE 102 - HG13 ILE 102 4.14 10 0.30 0.99 + +++ ++ +*++ peak 575 Upper HB ILE 102 - H VAL 103 3.29 7 0.33 1.14 * + ++ +++ peak 1116 Upper QD1 ILE 102 - HA ALA 112 4.93 11 0.38 0.92 + + + ++ ++++* + peak 1961 Upper H VAL 103 - HD3 ARG 104 5.50 11 0.42 1.29 ++ + +++ +* + + + peak 1973 Upper QG2 VAL 103 - HA SER 108 3.47 9 0.26 0.74 * + + + + ++ + + peak 787 Upper HA GLU 109 - H LYS 110 2.68 7 0.25 0.89 * + ++ +++ peak 97 Upper HB2 LYS 114 - HA TYR 116 5.50 17 0.42 1.19 + +++++++++ +++++*+ peak 875 Upper H GLU 133 - HE1 HIS 139 5.02 13 0.33 0.52 ++ *+ +++++ ++ ++ peak 1304 VdW CB LEU 17 - H HIS 18 2.55 6 0.14 0.40 ++ + ++* VdW H PHE 21 - CG PHE 21 2.55 7 0.12 0.36 + ++ ++ +* VdW N ASP 28 - HD2 PRO 29 2.45 10 0.11 0.26 + + + ++++*++ VdW CB ASP 28 - CD PRO 29 3.20 10 0.13 0.27 + + + +++*+++ VdW O ASN 33 - CA ASP 37 2.90 6 0.15 0.22 + +++ * + VdW HA THR 39 - CD PRO 40 2.60 19 0.27 0.30 *+++++ +++++++++++++ VdW HA THR 46 - HG13 ILE 102 2.00 8 0.19 0.56 + ++++ ++ * VdW O THR 46 - CD PRO 48 2.90 7 0.16 0.29 + + + + +* + VdW CD1 LEU 47 - O LEU 47 2.90 6 0.11 0.39 + + + * + + VdW CD2 LEU 47 - C LEU 47 3.10 8 0.14 0.38 + + +++ + + * VdW O LEU 47 - HA GLU 70 2.30 7 0.15 0.41 + ++ * +++ VdW O GLN 51 - HA ILE 63 2.30 8 0.16 0.42 *+ + + + + ++ VdW CG1 VAL 64 - C VAL 64 2.90 10 0.15 0.33 ++ * +++ + + ++ VdW CG1 VAL 79 - C VAL 79 2.90 16 0.24 0.32 ++*+++ ++ ++++++++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 9 0.16 0.33 ++ *+ ++ + + + VdW HG12 ILE 102 - C ILE 102 2.50 8 0.16 0.51 + + ++ +++ * VdW HG12 ILE 102 - O ILE 102 2.30 6 0.12 0.51 + * +++ + VdW N VAL 103 - CG2 VAL 103 2.85 6 0.14 0.25 + + * + ++ VdW O ASP 106 - CB ASN 107 2.90 12 0.17 0.37 +++ + + + + ++++ * VdW O GLU 134 - N ARG 137 2.75 12 0.16 0.29 ++ ++ ++ + ++*++ VdW HA TRP 135 - CG HIS 139 2.60 15 0.24 0.39 ++ +* ++++++ +++++ VdW HA TRP 135 - ND1 HIS 139 2.50 9 0.20 0.40 *++ + + ++++ VdW O TRP 135 - N LYS 140 2.75 9 0.16 0.40 ++ ++ ++ * + + VdW C LEU 138 - H LYS 140 2.45 16 0.26 0.36 +++++ + *+ ++++++++ VdW CG2 ILE 144 - CD1 ILE 144 3.00 6 0.09 0.28 + +* + + + Angle PSI ASN 19 126.00 156.00 15 9.65 21.65 + + *+++++++ + ++++ Angle PHI VAL 20 -132.00 -112.00 7 3.78 11.01 * + + + ++ + Angle PSI VAL 20 124.00 144.00 13 7.57 17.65 ++ + ++++ ++ + ++* Angle PHI PHE 21 -129.00 -95.00 9 5.81 18.39 ++ * + + + +++ Angle PHI VAL 22 -139.00 -103.00 9 4.59 12.64 * ++ + + +++ + Angle PSI PRO 29 -39.00 -29.00 11 5.21 7.97 ++ +++ +++*+ + Angle PHI VAL 34 -81.00 -61.00 14 6.71 10.54 ++++ +++ +++*++ + Angle PSI MET 35 -35.00 -15.00 7 3.80 7.80 + * + + +++ Angle PSI ILE 42 123.00 143.00 16 8.00 12.37 ++++ + +++ ++*+++++ Angle PHI VAL 43 -130.00 -110.00 16 7.19 11.88 ++++ * +++ ++++++++ Angle PSI SER 44 123.00 143.00 11 5.51 11.79 +++ + ++* ++ + + Angle PSI ALA 45 131.00 157.00 11 7.83 23.80 + ++ +++ +* + ++ Angle PSI THR 46 118.00 138.00 12 6.87 14.74 +++++ ++ + ++* + Angle PSI LEU 47 94.00 144.00 20 13.48 20.93 ++++++*+++++++++++++ Angle PSI PRO 48 136.00 156.00 11 7.51 17.63 ++ + +++ + *+ ++ Angle PSI CYS 62 148.00 170.00 9 3.59 12.58 ++ *+ ++ ++ + Angle PHI ILE 63 -151.00 -129.00 12 7.87 18.48 ++ *++++ + ++ + + Angle PSI GLU 67 -36.00 -14.00 7 3.91 10.57 + ++* + + + Angle PHI VAL 71 -144.00 -114.00 12 6.08 16.40 ++ + + +++ * + +++ Angle PSI VAL 71 120.00 142.00 15 9.53 28.62 + +*++++ + +++++++ Angle PHI LYS 74 -148.00 -128.00 9 7.37 23.21 ++ *++++ + + Angle PSI LYS 74 146.00 170.00 18 18.39 39.15 ++++++ +++++++*++++ Angle PHI VAL 75 -136.00 -112.00 18 17.04 34.68 ++++++++++ ++++*+ ++ Angle PSI VAL 75 117.00 149.00 18 15.58 31.24 +*+++++++++++++ +++ Angle PHI LEU 76 -116.00 -96.00 16 15.68 32.87 +++ ++*++++++ ++++ Angle PHI MET 77 -128.00 -72.00 6 3.01 17.66 ++ ++ +* Angle PSI MET 77 120.00 178.00 7 4.46 13.23 ++ +* + ++ Angle PSI SER 81 -48.00 -28.00 6 4.13 12.22 ++ ++ + * Angle PSI GLU 96 129.00 163.00 6 4.06 22.16 *++ + + + Angle PHI ARG 97 -112.00 -88.00 6 3.43 12.71 ++ + ++* Angle PSI ARG 97 115.00 135.00 7 4.20 16.47 + + +*+ + + Angle PSI VAL 100 149.00 169.00 12 8.11 28.19 ++++ + + + + + +*+ Angle PHI GLY 101 -140.00 -82.00 7 4.55 24.02 + ++ + ++ * Angle PHI ILE 102 -140.00 -120.00 8 3.73 17.78 + ++ +*++ + Angle PHI VAL 103 -130.00 -84.00 17 15.99 29.45 +++++++++++ +++ *+ + Angle PSI VAL 103 108.00 152.00 8 3.79 14.15 + ++++* + + Angle PSI GLU 105 -55.00 -35.00 12 5.28 10.34 + + + * ++ +++++ + Angle PHI ASP 106 -81.00 -55.00 6 2.71 11.41 + + * + ++ Angle PSI ASP 106 -48.00 -12.00 11 6.63 23.04 + + + + *+ ++++ + Angle PSI LYS 110 125.00 147.00 6 3.25 19.04 + + * + + + Angle PSI MET 111 134.00 160.00 7 5.30 25.42 +* + +++ + Angle PHI ALA 112 -119.00 -87.00 11 7.65 20.86 + ++ + + +*++++ Angle PHI TYR 116 -125.00 -97.00 12 6.49 16.18 ++ +++ +*+ + +++ Angle PSI GLU 134 -50.00 -30.00 19 24.46 32.98 +++++ +++++++++*++++ Angle PHI TRP 135 -74.00 -54.00 19 10.50 15.91 +++++ ++++++++*+++++ Angle PHI LYS 136 -72.00 -52.00 6 4.79 20.18 + ++ +* + Angle PSI LYS 136 -49.00 -29.00 12 5.72 10.91 ++++ + ++ +*++ + Angle PHI ARG 137 -74.00 -54.00 16 13.72 22.97 +++++ *+++++ +++++ Angle PSI ARG 137 -51.00 -31.00 15 9.15 18.05 ++++ + ++ +*++++++ Angle PHI LEU 138 -91.00 -71.00 6 3.83 11.37 +* ++ ++ Angle PSI LEU 138 -45.00 -15.00 16 9.79 16.62 ++ +++ ++++++ +*+++ Angle PSI HIS 139 -37.00 5.00 15 7.42 13.21 + + +++++*+++ ++++ 46 violated distance constraints. 52 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.11 +/- 1.25 A (5.21..9.65 A) Average heavy atom RMSD to mean : 7.70 +/- 1.25 A (5.81..10.20 A)