Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 27.18 21 0.0620 0.96 36 36.3 0.44 33 5.0803 22.25 2 28.47 24 0.0682 1.12 30 33.6 0.52 41 5.2856 23.34 3 28.80 27 0.0672 0.90 32 39.5 0.39 37 4.9613 21.54 4 32.31 25 0.0669 1.16 46 42.3 0.39 38 5.5151 22.52 5 34.58 35 0.0747 1.26 42 45.7 0.51 38 4.9439 20.12 6 37.53 29 0.0805 1.53 42 44.9 0.40 40 5.5413 23.40 7 38.29 32 0.0734 1.68 48 44.0 0.53 39 6.3180 31.61 8 38.53 36 0.0750 1.37 49 44.6 0.54 47 6.1431 28.66 9 40.01 31 0.0794 1.21 49 48.5 0.52 48 5.9256 25.87 10 43.93 49 0.0948 1.48 49 45.0 0.42 36 5.6777 27.49 11 45.12 38 0.0870 2.01 57 50.5 0.46 44 6.2132 37.11 12 47.30 48 0.0842 1.34 62 53.9 0.47 57 6.5964 23.81 13 48.05 44 0.0956 1.83 54 48.4 0.62 40 5.6484 27.83 14 48.17 47 0.0976 1.79 56 46.6 0.47 42 5.9535 33.76 15 48.22 50 0.0938 1.71 66 47.8 0.48 49 6.1637 37.32 16 49.18 49 0.0919 1.37 43 44.5 0.44 53 7.3150 37.10 17 49.75 53 0.0985 1.60 60 48.8 0.45 48 6.1910 25.60 18 49.94 49 0.0928 1.33 51 50.0 0.66 47 6.7913 30.27 19 52.04 41 0.0953 1.89 56 51.3 0.53 47 6.7049 40.87 20 54.25 56 0.0956 1.42 65 54.9 0.46 50 7.2483 31.72 Ave 42.08 39 0.0837 1.45 50 46.0 0.49 44 6.0109 28.61 +/- 8.23 11 0.0118 0.30 10 5.2 0.07 6 0.6792 5.98 Min 27.18 21 0.0620 0.90 30 33.6 0.39 33 4.9439 20.12 Max 54.25 56 0.0985 2.01 66 54.9 0.66 57 7.3150 40.87 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 - QD2 LEU 17 3.03 14 0.30 0.53 + + + ++* +++++ +++ peak 88 Upper HB3 LEU 17 - HA GLU 83 4.92 19 1.11 1.68 ++++++*++++++++++ ++ peak 82 Upper HE1 HIS 18 - QD2 LEU 84 5.50 6 0.25 1.33 + + ++ + * peak 27 Upper HD21 ASN 19 - HB VAL 71 3.97 16 0.53 1.07 +++++++ +++ *+++ ++ peak 1693 Upper QD PHE 21 - QG1 VAL 22 4.49 6 0.20 0.72 + + ++ * + peak 1358 Upper QD PHE 21 - H VAL 75 5.50 6 0.21 0.74 + + ++ + * peak 677 Upper QD PHE 21 - QG2 VAL 75 3.64 7 0.34 1.21 + + *+ ++ + peak 504 Upper H VAL 22 - H LYS 74 4.57 6 0.23 1.31 + + + + * + peak 1500 Upper QG1 VAL 22 - QB ALA 45 4.91 10 0.36 1.12 * ++ ++ + ++ ++ peak 1363 Upper QE TYR 23 - QD1 LEU 47 5.29 9 0.32 0.73 * ++ ++ + + ++ peak 629 Upper QG2 VAL 34 - HA LYS 148 3.79 9 0.32 1.09 + ++ +*+ + ++ peak 1121 Upper HG LEU 47 - H PHE 50 4.17 10 0.36 0.87 ++ + + ++ *+ + + peak 1734 Upper QD2 LEU 47 - HA VAL 100 4.16 10 0.34 0.80 ++ + +++* +++ peak 2171 Upper HB2 PHE 50 - HB ILE 63 5.04 18 0.50 0.90 +++++++++ ++++++ *++ peak 1566 Upper QD PHE 50 - HA PRO 65 5.50 6 0.24 0.49 ++ *+ + + peak 369 Upper HB3 GLN 51 - H PHE 53 3.90 20 0.55 0.86 ++++++++++++++*+++++ peak 1464 Upper HB3 GLN 51 - HB2 SER 66 4.66 6 0.23 0.61 + + + + + * peak 1823 Upper H ARG 52 - QD1 ILE 63 4.46 7 0.22 0.62 +*+ + +++ peak 52 Upper QD PHE 53 - H CYS 62 4.29 12 0.36 0.88 + + ++ +*+ + ++++ peak 121 Upper HA CYS 62 - QD TYR 95 5.50 6 0.27 0.68 + + +* + + peak 81 Upper H ILE 63 - HA MET 117 4.95 9 0.66 2.01 ++ +*+ ++++ peak 991 Upper QG2 ILE 63 - QG2 THR 115 3.31 9 0.28 0.92 *+ + + +++++ peak 1677 QG2 ILE 63 - QD1 ILE 119 Upper QG2 ILE 63 - HG13 ILE 119 4.90 14 0.35 0.63 +++++ +++ ++ + ++ * peak 1676 Upper QD1 ILE 63 - HB ILE 119 5.18 9 0.30 0.68 +++ + + *+ + + peak 1687 Upper HA LEU 76 - QG1 VAL 79 3.82 13 0.40 1.04 ++++ +++ + ++ *+ + peak 512 Upper H GLU 96 - H ILE 119 4.87 13 0.47 1.42 + ++ ++ + +++++ +* peak 889 Upper QG2 VAL 98 - HB3 LYS 114 4.20 9 0.33 0.90 * ++++ ++ ++ peak 886 Upper H GLY 101 - HB ILE 102 5.50 12 0.32 0.68 + +++ *++ +++++ peak 978 Upper H ARG 104 - HB3 GLU 109 4.28 6 0.40 1.83 + *++ + + peak 14 Upper H ASP 106 - H SER 108 5.35 9 0.32 0.58 * + + ++ ++ + + peak 608 Upper HB2 LYS 114 - HA TYR 116 5.50 13 0.41 0.68 *++++ + ++ ++ +++ peak 875 Upper H TYR 116 - HG2 MET 117 5.50 10 0.33 0.87 +++* ++ ++ ++ peak 349 Upper HG3 MET 117 - H TRP 118 3.44 13 0.40 1.29 + *+ +++ +++++++ peak 1072 Upper H GLU 133 - HE1 HIS 139 4.53 13 0.33 0.47 +++ + ++++ ++ *++ peak 1304 Upper H TRP 135 - HD2 HIS 139 5.23 6 0.28 0.42 + +* ++ + peak 726 Upper HH2 TRP 135 - H LYS 148 5.50 8 0.26 0.62 + ++++ * ++ peak 295 Upper HB3 PHE 143 - QD PHE 147 4.35 13 0.37 0.87 * ++ + + ++ ++ ++++ peak 109 Upper QD PHE 147 - HG3 LYS 148 4.04 8 0.38 1.17 ++ ++ + ++* peak 115 VdW N HIS 18 - CD2 HIS 18 3.05 6 0.13 0.39 + + ++ + * VdW CG1 VAL 20 - C VAL 20 2.90 6 0.11 0.32 + * + ++ + VdW N ASP 28 - HD2 PRO 29 2.45 6 0.09 0.26 * + ++ + + VdW HA ASP 28 - CD PRO 29 2.60 8 0.14 0.30 + + +*+ + + + VdW CB ASP 28 - CD PRO 29 3.20 8 0.10 0.32 + + +++ * + + VdW HA THR 39 - CD PRO 40 2.60 17 0.22 0.30 ++ ++++++++*+ ++ +++ VdW O PRO 40 - O GLU 41 2.60 16 0.24 0.37 +++* ++++ + + ++++++ VdW HG LEU 47 - O LEU 47 2.30 8 0.15 0.40 ++ * + + + + + VdW CD1 LEU 47 - O LEU 47 2.90 9 0.18 0.44 ++ + * ++ + + + VdW CG PHE 50 - C PHE 50 2.90 16 0.20 0.25 ++++++ ++ +++*+ + ++ VdW CD2 PHE 50 - C PHE 50 3.10 6 0.11 0.36 + + +* + + VdW N ILE 63 - CD1 ILE 63 3.05 6 0.13 0.35 ++ + *+ + VdW HA VAL 64 - CD PRO 65 2.60 8 0.19 0.27 ++++* + ++ VdW O THR 80 - N LEU 84 2.75 12 0.28 0.51 ++++* +++ ++ + + VdW O LEU 84 - N ASP 88 2.75 7 0.14 0.32 *+ + + + + + VdW CG2 ILE 102 - C ILE 102 2.90 15 0.27 0.33 * + ++ + ++++++++++ VdW O ILE 102 - HB2 MET 111 2.30 9 0.18 0.29 ++ +* + + +++ VdW CG1 VAL 103 - C VAL 103 2.90 9 0.15 0.33 + +++ ++* + + VdW C ASN 107 - H GLU 109 2.45 19 0.34 0.52 +*++++++++++ +++++++ VdW O GLU 134 - C TRP 135 2.80 19 0.24 0.26 +++*+++++++++++++++ VdW O GLU 134 - N LEU 138 2.75 12 0.20 0.25 +++ ++ +++ +* + + VdW HA TRP 135 - HB2 HIS 139 2.00 20 0.34 0.38 +++++++++++++++++++* VdW HA TRP 135 - ND1 HIS 139 2.50 7 0.19 0.24 + + ++ +* + VdW O TRP 135 - C HIS 139 2.80 8 0.18 0.36 + + ++ + *+ + VdW C LEU 138 - H LYS 140 2.45 20 0.32 0.39 ++++++++++++*+++++++ VdW N HIS 139 - CD2 HIS 139 3.05 19 0.26 0.30 ++++++++ +++++*+++++ VdW CG PHE 143 - C PHE 143 2.90 13 0.16 0.25 +*+ ++ + ++ ++ +++ VdW CG2 ILE 144 - C ILE 144 2.90 9 0.17 0.33 + ++++ * ++ + VdW CG2 ILE 150 - C ILE 150 2.90 9 0.19 0.33 ++ + ++* + ++ Angle PHI HIS 18 -140.00 -116.00 11 5.12 10.46 ++ + + +++ + ++ * Angle PSI HIS 18 138.00 158.00 15 8.42 23.17 + +++++ ++ +++*+ ++ Angle PSI PHE 21 124.00 148.00 7 4.36 16.11 + + ++ + *+ Angle PSI PRO 29 -39.00 -29.00 9 4.38 8.58 ++* ++ ++ ++ Angle PSI PRO 40 116.00 150.00 19 11.69 16.23 ++++ +++++*+++++++++ Angle PHI ILE 42 -126.00 -96.00 17 6.84 15.61 ++++ ++++*+ + ++++++ Angle PSI ILE 42 124.00 144.00 6 3.89 19.07 + + + * + + Angle PHI VAL 43 -132.00 -112.00 7 4.38 6.96 ++ + ++ + * Angle PSI VAL 43 115.00 145.00 18 6.73 25.20 ++++ ++++*+ ++++++++ Angle PHI SER 44 -113.00 -77.00 17 7.87 27.49 +++ ++++*+++ ++++++ Angle PHI THR 46 -134.00 -92.00 7 4.44 12.99 + + ++ + *+ Angle PSI LEU 47 93.00 143.00 16 8.77 14.91 ++++ * ++ ++++ +++++ Angle PSI PRO 48 133.00 147.00 11 5.36 11.31 ++ ++ ++ +* ++ + Angle PSI ARG 52 113.00 141.00 19 9.79 15.73 +++++ +++++++*++++++ Angle PHI ILE 63 -151.00 -129.00 14 10.61 23.81 + + ++ +*++++++++ Angle PSI ILE 63 146.00 170.00 6 4.17 9.98 + + + +* + Angle PHI HIS 72 -116.00 -70.00 8 4.09 11.03 +++ ++ + * + Angle PSI LYS 74 148.00 172.00 6 4.34 19.16 ++ ++* + Angle PSI THR 80 159.00 179.00 9 4.06 9.37 + * + ++ ++++ Angle PHI SER 81 -70.00 -50.00 8 4.57 11.05 ++ *+ ++ + + Angle PHI ASP 82 -77.00 -57.00 12 6.63 17.49 +++*+ ++ ++ + ++ Angle PHI GLU 83 -79.00 -59.00 7 3.42 12.33 + + ++* + + Angle PSI GLU 83 -49.00 -29.00 6 4.18 10.01 + + ++ * + Angle PSI LEU 84 -52.00 -32.00 7 3.94 12.12 + ++ +*+ + Angle PSI ASN 86 -52.00 -32.00 7 4.11 9.75 *+ ++ + + + Angle PHI LEU 87 -72.00 -52.00 6 2.60 9.48 *+ + ++ + Angle PHI VAL 90 -76.00 -56.00 6 3.22 9.72 + + + +* + Angle PHI GLU 96 -153.00 -121.00 8 4.83 14.79 ++++ + * ++ Angle PSI GLU 96 127.00 161.00 6 5.31 26.21 + * ++ + + Angle PHI ARG 97 -111.00 -87.00 9 8.49 37.32 + ++ + +*++ + Angle PSI VAL 98 130.00 160.00 11 6.50 25.85 ++ ++ *+ ++ +++ Angle PHI THR 99 -111.00 -87.00 8 6.53 26.34 + ++ ++ + + * Angle PSI THR 99 123.00 143.00 7 4.17 17.32 + + +++ +* Angle PHI VAL 100 -143.00 -123.00 6 4.65 14.58 + + +++ * Angle PSI VAL 100 147.00 167.00 13 6.00 10.23 + ++ +++++ +*++ + Angle PHI VAL 103 -125.00 -77.00 14 6.98 16.46 + +++ +++++ + ++* + Angle PHI TYR 116 -124.00 -96.00 7 3.67 11.07 + + +++ *+ Angle PSI TYR 116 108.00 138.00 7 5.32 40.87 + + + + + *+ Angle PSI MET 117 118.00 156.00 18 18.11 35.05 +++++++++ +++++++*+ Angle PHI TRP 118 -127.00 -59.00 12 11.10 31.61 +++++ *+ ++ + ++ Angle PSI TRP 118 117.00 157.00 15 12.38 37.10 +++ +++++++*++++ Angle PHI ILE 119 -72.00 -52.00 7 5.80 34.96 + + ++ +*+ Angle PSI GLU 134 -54.00 -34.00 20 20.69 23.07 +++++++++++++++*++++ Angle PHI TRP 135 -73.00 -53.00 20 17.61 19.16 +++*++++++++++++++++ Angle PHI LYS 136 -73.00 -53.00 20 20.03 23.99 ++++++++*+++++++++++ Angle PSI LYS 136 -52.00 -32.00 20 11.33 17.23 ++++++++*+++++++++++ Angle PSI ARG 137 -51.00 -31.00 20 16.97 18.46 ++++++++++++*+++++++ Angle PHI LEU 138 -91.00 -71.00 12 6.27 11.92 + ++ + +++* +++ + Angle PSI LEU 138 -45.00 -15.00 7 4.51 7.81 + + + ++ + * Angle PSI HIS 139 -41.00 -1.00 17 9.30 27.83 ++++++++ ++ *+++++ + Angle PHI LYS 140 -70.00 -50.00 8 4.05 7.82 + + + + ++*+ Angle PSI PHE 143 -54.00 -34.00 9 5.06 18.21 + + ++* ++ + + Angle PHI ILE 144 -73.00 -53.00 6 3.49 10.15 + + + *++ Angle PSI ILE 144 -53.00 -33.00 8 4.80 19.18 ++ + * + +++ Angle PHI GLU 145 -71.00 -51.00 14 9.78 24.55 + +++++++ + ++ ++* Angle PHI THR 146 -79.00 -59.00 6 3.72 20.55 + + ++* + Angle PSI THR 146 -48.00 -28.00 8 4.18 10.72 + + + + + +* + Angle PHI PHE 147 -77.00 -57.00 7 4.38 23.34 * + + + +++ Angle PSI PHE 147 -50.00 -30.00 6 4.01 14.27 + +* + ++ 38 violated distance constraints. 59 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.15 +/- 1.89 A (3.68..11.75 A) Average heavy atom RMSD to mean : 6.59 +/- 1.97 A (4.34..12.62 A)