Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 33.21 37 0.0672 1.44 45 48.1 0.43 33 3.9954 19.01 2 35.18 42 0.0676 0.94 60 51.8 0.44 27 4.1192 17.11 3 37.30 41 0.0693 1.38 56 55.2 0.52 24 4.1532 19.96 4 37.41 48 0.0695 0.96 57 55.3 0.57 34 4.0484 16.89 5 39.92 39 0.0688 0.99 66 56.0 0.64 30 4.2392 17.26 6 41.64 51 0.0769 1.03 54 54.5 0.55 33 4.3855 17.31 7 42.45 52 0.0746 0.93 65 59.8 0.43 37 4.5472 20.30 8 42.50 50 0.0764 1.17 58 57.0 0.50 31 4.2669 18.95 9 46.96 52 0.0818 1.43 64 57.9 0.51 42 5.1197 21.42 10 47.96 48 0.0789 1.40 77 61.1 0.56 32 4.9886 23.90 11 48.68 59 0.0745 0.86 68 58.8 0.58 51 6.1893 30.33 12 49.63 56 0.0882 1.57 61 52.7 0.86 39 4.7081 18.52 13 50.25 62 0.0847 1.06 70 61.7 0.67 42 4.6708 20.81 14 52.84 53 0.0809 1.34 72 60.8 0.58 42 6.1689 27.25 15 53.17 64 0.0832 1.15 77 68.3 0.61 35 5.3838 31.40 16 53.41 58 0.0929 1.89 60 57.2 0.47 47 5.1564 26.65 17 53.86 58 0.0934 1.75 63 56.9 0.46 40 5.1582 25.94 18 54.03 57 0.0791 1.00 78 67.9 0.56 44 6.3204 34.93 19 54.17 57 0.0765 1.18 73 68.6 0.51 57 6.8325 36.72 20 54.33 55 0.0931 1.85 57 58.0 0.48 45 5.2071 25.27 Ave 46.45 52 0.0789 1.27 64 58.4 0.55 38 4.9829 23.50 +/- 6.95 7 0.0082 0.31 8 5.2 0.10 8 0.8195 5.95 Min 33.21 37 0.0672 0.86 45 48.1 0.43 24 3.9954 16.89 Max 54.33 64 0.0934 1.89 78 68.6 0.86 57 6.8325 36.72 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 17 - HD2 HIS 18 4.03 7 0.33 1.55 + + ++ +* + peak 493 Upper HB3 HIS 18 - HB VAL 79 4.44 8 0.27 0.84 + ++ ++ ++ * peak 111 Upper HD2 HIS 18 - H SER 81 4.21 10 0.61 1.89 + + ++ +++ *+ + peak 489 Upper HE1 HIS 18 - QD2 LEU 84 4.85 6 0.24 0.88 + + + ++ * peak 27 Upper H VAL 20 - QD2 LEU 87 5.50 8 0.25 1.08 + ++ + * + + + peak 807 Upper QG1 VAL 20 - HG LEU 87 3.22 10 0.34 1.02 ++ ++++ + *+ + peak 1818 Upper H PHE 21 - QD1 ILE 102 5.50 17 0.42 0.85 ++++++++ +++++ *++ + peak 2350 Upper HB2 PHE 21 - HG LEU 47 5.47 9 0.25 0.85 + + + ++ +* ++ peak 2450 Upper QG1 VAL 22 - H GLN 27 4.77 6 0.23 0.42 ++ + + + * peak 1050 Upper HB2 ASN 33 - QG1 VAL 34 4.78 9 0.24 0.66 + + *++ + + ++ peak 2519 Upper HB2 ASN 33 - H ARG 38 4.52 7 0.24 0.56 + ++++ + * peak 1637 Upper QG2 VAL 34 - H LYS 148 4.56 20 0.72 1.08 +++++++++++++*++++++ peak 284 Upper H MET 35 - HG LEU 36 5.26 8 0.25 0.53 +++ * + ++ + peak 1020 Upper HG2 PRO 40 - QG2 ILE 42 3.71 9 0.21 0.46 ++* +++ +++ peak 1496 Upper HA GLU 41 - H ILE 42 2.70 19 0.66 0.85 ++++++*++++++ ++++++ peak 56 Upper H ALA 45 - HD3 LYS 74 4.60 7 0.25 1.00 ++ + + *++ peak 1391 Upper HB3 LEU 47 - HB VAL 71 4.80 7 0.25 0.95 + +* + + ++ peak 1522 Upper HG LEU 47 - H PHE 50 4.17 10 0.58 1.44 * + ++ ++ + ++ + peak 1734 Upper QD1 LEU 47 - H PHE 50 4.38 10 0.32 0.73 + + ++ ++ ++ *+ peak 1730 Upper HD3 PRO 48 - HA ASP 125 3.31 10 0.32 0.75 + ++ ++ + +++ * peak 302 Upper HB3 PHE 50 - HB ILE 63 5.47 6 0.29 0.97 + + ++ +* peak 2240 Upper QD PHE 50 - HB3 GLN 51 3.64 20 0.63 0.97 +++++*++++++++++++++ peak 172 Upper QD PHE 50 - HB VAL 71 3.77 14 0.45 0.95 ++++ ++ ++++ +*+ + peak 175 Upper HB2 GLN 51 - HA ILE 63 5.50 6 0.20 0.87 + *+ + + + peak 325 Upper HB3 ARG 52 - H CYS 62 5.50 7 0.26 0.56 *+ +++ ++ peak 930 Upper QD PHE 53 - QG2 VAL 64 3.21 8 0.24 0.80 ++ + + * ++ + peak 127 Upper HG LEU 59 - HE3 TRP 118 3.99 15 0.48 1.18 +++ +++* ++++++ ++ peak 456 Upper QD2 LEU 59 - H CYS 62 5.50 7 0.17 0.49 ++* ++ + + peak 933 Upper QD2 LEU 59 - QG1 VAL 64 4.75 7 0.20 0.53 + ++ +*+ + peak 2193 Upper QG1 VAL 79 - H LEU 84 3.64 8 0.32 0.92 + ++ *+ ++ + peak 197 Upper QG1 VAL 79 - HB3 LEU 84 4.42 6 0.22 0.92 + *+ ++ + peak 587 Upper QD2 LEU 84 - HB2 LEU 87 4.32 6 0.17 0.64 + ++ + *+ peak 606 Upper H ASN 86 - QB ALA 89 4.34 13 0.41 0.72 + ++ + +++++ ++* + peak 310 Upper HB2 ASN 86 - HD21 ASN 162 4.51 6 0.24 0.72 ++ + + +* peak 2136 Upper HB3 ASN 86 - QG1 VAL 90 5.50 8 0.21 0.64 + + + + + *++ peak 2360 Upper HB3 ASN 86 - HD21 ASN 162 3.85 14 0.40 0.84 + + ++ + +++*++ +++ peak 1607 Upper HB3 ASN 86 - HD22 ASN 162 3.67 11 0.38 1.16 ++ + + + ++ *++ + peak 1641 Upper QD1 LEU 87 - HD21 ASN 162 5.08 7 0.29 0.70 + + + + ++* peak 2180 Upper QD2 LEU 87 - QE TYR 116 3.63 6 0.21 0.89 + + + ++ * peak 527 Upper H ASP 88 - QE TYR 116 4.50 6 0.22 0.75 + +* + + + peak 531 Upper HA ASP 88 - QD TYR 116 3.86 8 0.25 0.55 +*+ + + + + + peak 94 Upper HA GLU 94 - H ILE 119 5.42 9 0.25 0.60 +++ ++ + + * + peak 667 Upper QG2 VAL 98 - H MET 117 5.50 7 0.27 0.44 + + + + + + * peak 2467 Upper QG2 VAL 98 - H ASN 162 3.50 20 0.64 0.81 +++++*++++++++++++++ peak 338 Upper HA THR 99 - H ASN 162 3.74 16 0.62 1.15 ++++++*++ ++ + ++++ peak 334 Upper H VAL 100 - QG1 VAL 113 4.51 6 0.19 0.69 + * ++ + + peak 844 Upper H GLY 101 - HB ILE 102 5.50 10 0.30 0.52 + * +++ + ++++ peak 978 Upper H VAL 103 - HD3 ARG 104 5.50 8 0.23 0.48 + + + + * + + + peak 1973 Upper QG2 VAL 103 - HB2 MET 111 3.36 19 0.47 0.66 ++++++++++++++++++ * peak 818 Upper HB2 ARG 104 - H GLU 109 3.82 16 0.43 0.94 +++ + +++++++ *++++ peak 247 Upper HD3 ARG 104 - H ASN 107 5.00 6 0.15 0.46 + + + * + + peak 432 Upper HB3 ARG 137 - H HIS 139 4.54 17 0.74 1.17 ++*++++++ +++ ++++ + peak 540 Upper QD1 LEU 138 - HD2 HIS 139 4.52 10 0.27 0.68 ++ +*+ + + ++ + peak 483 Upper HD2 HIS 139 - HA LYS 140 4.26 9 0.36 1.40 + +++ *+ + + + peak 481 Upper HG3 GLU 145 - H LYS 148 5.50 7 0.19 0.47 + ++*+ + + peak 1101 Upper H PHE 147 - HB ILE 150 5.50 13 0.34 0.74 + +++++ +*++ ++ + peak 820 Upper HG13 ILE 150 - H MET 151 3.57 15 0.48 0.77 + + ++++* ++++ ++++ peak 1279 VdW CG1 VAL 20 - C VAL 20 2.90 7 0.13 0.33 + + +* + + + VdW N ASP 28 - CD PRO 29 3.05 11 0.24 0.57 + * ++ ++ +++ ++ VdW O VAL 31 - N MET 35 2.75 8 0.16 0.42 + + + +* ++ + VdW N LEU 36 - CD2 LEU 36 3.05 8 0.13 0.36 +++ + + +* + VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 +++*++++++++++++++++ VdW N ILE 42 - CG2 ILE 42 2.85 17 0.22 0.25 ++++++ +++*++ ++++ + VdW CG1 ILE 42 - C ILE 42 2.90 20 0.31 0.33 ++++++++++*+++++++++ VdW HG12 ILE 42 - C ILE 42 2.50 20 0.37 0.55 +++++*++++++++++++++ VdW CD2 LEU 47 - C LEU 47 3.10 8 0.14 0.43 + + +* + ++ + VdW O PHE 50 - N GLU 70 2.75 7 0.15 0.44 *+ + ++ + + VdW CB TYR 60 - CD PRO 61 3.20 13 0.26 0.46 + + +++ ++ +++++* VdW C TYR 60 - H CYS 62 2.45 11 0.17 0.36 + * + ++ ++ ++++ VdW HA VAL 64 - CD PRO 65 2.60 7 0.17 0.25 + ++ + * + + VdW CG1 VAL 79 - C VAL 79 2.90 6 0.19 0.30 + +*+ + + VdW CG1 VAL 79 - N THR 80 3.05 7 0.11 0.33 * + ++ ++ + VdW CD1 LEU 84 - C LEU 84 3.10 6 0.12 0.32 ++ + + +* VdW O LEU 84 - HB3 LEU 87 2.30 9 0.20 0.44 +++ +++ ++ * VdW O ASN 86 - CG2 VAL 90 2.90 6 0.10 0.31 + + + + *+ VdW CD1 LEU 87 - C LEU 87 3.10 8 0.15 0.45 + ++ + ++ * + VdW H VAL 90 - CG2 VAL 90 2.55 6 0.13 0.37 + + * + ++ VdW N ILE 102 - CG2 ILE 102 2.85 17 0.22 0.25 ++++ +++++++++*+++ VdW CG1 ILE 102 - C ILE 102 2.90 20 0.30 0.33 ++++++++++++++*+++++ VdW HG12 ILE 102 - C ILE 102 2.50 20 0.32 0.39 +++*++++++++++++++++ VdW N VAL 103 - CG2 VAL 103 2.85 6 0.10 0.24 + ++ ++ * VdW CG1 VAL 103 - C VAL 103 2.90 8 0.10 0.28 +* + + + + ++ VdW N ARG 104 - CD ARG 104 3.05 6 0.12 0.32 + + + * + + VdW H ARG 104 - CG ARG 104 2.55 7 0.16 0.42 + * + + + + + VdW H ARG 104 - HG2 ARG 104 1.95 6 0.09 0.34 + + + * + + VdW HA ASP 123 - CD PRO 124 2.60 7 0.17 0.31 + + +* + + + VdW CB PRO 124 - H ASP 125 2.55 10 0.14 0.29 + ++ + +++ ++ * VdW O PHE 132 - HD1 TRP 135 2.30 9 0.15 0.44 ++ + + +* ++ + VdW O LYS 136 - N LYS 140 2.75 11 0.19 0.44 ++ +++++ ++ + * VdW N HIS 139 - CG HIS 139 2.85 13 0.19 0.22 ++ *++ + +++ ++ + + VdW N HIS 139 - CD2 HIS 139 3.05 11 0.16 0.32 ++ +++ +++ *+ + VdW H HIS 139 - CD2 HIS 139 2.55 6 0.13 0.37 ++ * + + + VdW O LYS 140 - N ILE 144 2.75 6 0.14 0.36 + + + ++* VdW CG2 ILE 144 - CD1 ILE 144 3.00 7 0.16 0.33 * + ++ + + + VdW CG2 ILE 144 - C ILE 144 2.90 12 0.18 0.33 *++++ + +++ +++ VdW CG2 ILE 150 - N MET 151 3.05 6 0.10 0.25 + + + + + * VdW O LYS 154 - C LYS 155 2.80 9 0.18 0.37 ++ + ++ + * + + VdW HA LYS 156 - CD PRO 157 2.60 8 0.16 0.30 ++ + ++ * + + Angle PSI HIS 18 139.00 159.00 8 5.57 17.59 + ++*+ +++ Angle PSI VAL 20 124.00 144.00 12 5.35 13.51 ++ ++ +++ ++ + *+ Angle PHI PHE 21 -129.00 -95.00 19 14.57 21.51 ++++++++++*+++++++ + Angle PSI ILE 32 -54.00 -34.00 10 5.40 16.65 +++ ++++* + + Angle PSI VAL 34 -51.00 -31.00 7 3.79 9.23 ++*+ + + + Angle PSI THR 39 120.00 150.00 16 9.03 18.67 +++ + +++ +++ *+++++ Angle PSI PRO 40 116.00 150.00 19 10.74 20.81 ++++++++++++* ++++++ Angle PSI VAL 43 120.00 146.00 6 3.62 10.57 +*+ ++ + Angle PHI SER 44 -115.00 -77.00 14 6.99 14.73 +++ +++* ++++++ + Angle PSI LEU 47 94.00 144.00 18 11.74 22.21 ++++ +++++++ ++++*++ Angle PSI PRO 48 136.00 156.00 11 4.68 10.99 + + ++++ + *++ + Angle PHI PHE 50 -149.00 -103.00 6 3.43 12.91 ++ + +* + Angle PSI PHE 50 145.00 175.00 6 3.19 10.01 * + + +++ Angle PSI GLN 51 141.00 167.00 7 4.56 13.50 +* + +++ + Angle PSI CYS 62 148.00 170.00 7 4.87 12.77 ++ * + ++ + Angle PHI ILE 63 -151.00 -129.00 7 4.01 13.16 + + * ++ + + Angle PSI ILE 63 146.00 170.00 6 4.07 11.98 + + + + +* Angle PSI THR 80 159.00 179.00 7 3.43 9.36 + * + ++ ++ Angle PSI ASP 82 -52.00 -32.00 6 2.73 9.38 + + ++ *+ Angle PSI GLU 83 -49.00 -29.00 7 4.57 13.38 ++ + + + *+ Angle PSI GLU 85 -52.00 -32.00 11 6.17 19.20 ++ + + + + +*+ ++ Angle PSI ASN 86 -50.00 -30.00 15 8.44 17.46 +++ ++++++ + ++ +*+ Angle PHI LEU 87 -72.00 -52.00 16 9.08 18.05 ++ ++++++ ++*++ +++ Angle PHI ASP 88 -73.00 -53.00 19 9.93 18.96 +++++++++++++++ ++*+ Angle PHI VAL 90 -77.00 -57.00 6 3.29 7.32 + + *+ ++ Angle PSI GLU 96 129.00 163.00 6 3.63 15.32 + ++ + *+ Angle PSI ARG 97 115.00 135.00 6 4.15 15.73 + + ++*+ Angle PSI VAL 98 146.00 170.00 11 6.52 15.30 * ++ + +++ + ++ + Angle PHI THR 99 -108.00 -88.00 9 4.94 13.68 ++++ * ++ + + Angle PHI GLU 105 -69.00 -49.00 8 6.68 20.98 + + ++ +* + + Angle PSI SER 108 -45.00 9.00 10 7.91 19.76 + + + +* +++ + + Angle PHI LYS 110 -109.00 -67.00 6 3.82 10.44 + + + ++* Angle PHI ALA 112 -119.00 -87.00 8 4.56 9.16 * + + + ++ + + Angle PSI VAL 113 147.00 173.00 6 3.39 8.60 + + +* + + Angle PHI TYR 116 -125.00 -97.00 13 9.13 23.94 ++ + +++++* +++ + Angle PSI MET 117 113.00 151.00 9 4.00 10.27 + + ++ + *+ ++ Angle PHI TRP 118 -103.00 -65.00 10 6.41 14.06 ++ + + + + +* ++ Angle PSI PHE 132 -54.00 -34.00 12 6.17 15.41 ++ ++ ++++++ * + Angle PHI GLU 133 -73.00 -53.00 6 3.87 10.20 ++ + + + * Angle PSI GLU 133 -49.00 -29.00 11 6.32 12.58 + +++++* ++ + + Angle PHI GLU 134 -77.00 -57.00 13 5.71 10.27 + + +*++ +++ +++ + Angle PSI TRP 135 -52.00 -32.00 7 4.57 28.89 + +++ + * + Angle PHI LYS 136 -72.00 -52.00 7 4.36 13.26 + + + ++*+ Angle PSI LYS 136 -49.00 -29.00 6 3.62 17.12 + + *+ + + Angle PSI ARG 137 -51.00 -31.00 12 7.27 34.93 + + + +++ ++ ++*+ Angle PHI LEU 138 -91.00 -71.00 15 8.30 24.87 + + +++++ +++ +++*+ Angle PSI LEU 138 -45.00 -15.00 7 5.21 36.72 + + +++ + * Angle PHI HIS 139 -115.00 -77.00 17 13.79 31.40 +++++++++ +++ *++ ++ Angle PSI HIS 139 -37.00 5.00 17 10.13 27.25 +++++++ +++++*+++ + Angle PSI LYS 140 -53.00 -33.00 8 4.67 12.60 + + +*+ ++ + Angle PHI LYS 141 -75.00 -55.00 13 5.14 11.42 + ++ ++* +++ ++++ Angle PSI LYS 142 -51.00 -31.00 6 3.55 10.08 + + ++ + * Angle PSI ILE 144 -54.00 -34.00 6 3.13 9.21 + + + * ++ Angle PHI THR 146 -81.00 -61.00 6 3.07 14.05 * + ++ + + Angle PSI LYS 154 -44.00 -20.00 12 5.82 14.57 ++ +++ ++* + + + + 57 violated distance constraints. 55 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 2.68 +/- 1.73 A (1.47..8.92 A) Average heavy atom RMSD to mean : 3.35 +/- 1.68 A (2.17..9.47 A)