Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 69.12 4 0.0939 1.57 57 50.6 0.53 38 4.5755 18.34 2 70.89 10 0.0991 1.71 45 41.6 0.50 30 3.9833 22.92 3 72.23 14 0.0972 1.82 49 49.1 0.59 33 4.7253 25.44 4 72.45 11 0.0974 1.66 49 49.0 0.48 43 4.5647 16.46 5 72.97 14 0.0983 1.67 56 47.8 0.51 39 4.4986 15.55 6 74.43 11 0.1012 1.70 43 46.1 0.47 37 4.5631 20.55 7 77.40 12 0.0993 1.78 62 53.4 0.54 47 4.8608 21.02 8 77.68 10 0.0991 1.76 55 52.1 0.54 48 5.2956 21.64 9 77.94 11 0.0975 1.66 64 57.9 0.61 46 5.3931 23.77 10 80.08 12 0.1026 1.68 52 53.3 0.59 44 4.9297 24.88 11 81.44 13 0.1029 1.62 54 49.9 0.51 44 5.3415 22.35 12 82.81 11 0.1018 1.67 54 55.8 0.53 51 5.5288 23.47 13 83.27 14 0.1057 2.09 49 49.0 0.54 46 5.1594 24.46 14 83.43 12 0.0997 1.70 77 58.9 0.56 48 5.6496 39.95 15 83.44 12 0.1011 1.63 63 58.9 0.49 45 5.6323 25.24 16 83.80 12 0.1027 1.76 59 52.8 0.63 46 5.6249 21.50 17 84.21 12 0.1018 1.81 56 53.5 0.43 49 6.4672 34.62 18 85.21 14 0.1031 1.63 58 58.1 0.70 49 5.3498 21.47 19 85.49 18 0.1065 1.67 64 51.8 0.50 46 5.0293 20.36 20 85.54 14 0.1035 1.68 79 58.3 0.50 49 5.0932 23.54 Ave 79.19 12 0.1007 1.71 57 52.4 0.54 44 5.1133 23.38 +/- 5.32 3 0.0030 0.11 9 4.6 0.06 6 0.5408 5.39 Min 69.12 4 0.0939 1.57 43 41.6 0.43 30 3.9833 15.55 Max 85.54 18 0.1065 2.09 79 58.9 0.70 51 6.4672 39.95 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - H VAL 20 3.33 10 0.63 1.02 ++ + + + ++ + *+ peak 258 H VAL 20 - HA LEU 76 HB3 PRO 40 - QG2 ILE 42 Upper HB2 ASN 19 - QG2 VAL 20 3.77 10 0.94 1.20 ++ ++++ + * ++ peak 123 Upper HA VAL 31 - HB ILE 32 3.89 20 1.69 1.82 ++*+++++++++++++++++ peak 2148 Upper HG13 ILE 32 - H ASN 33 3.97 7 0.83 0.97 ++ *+ +++ peak 349 Upper HA GLU 41 - HB ILE 42 4.29 6 0.61 1.40 + ++ + + * peak 271 Upper HB3 ARG 52 - QD PHE 53 3.28 9 0.87 1.15 ++ ++++ +* + peak 703 Upper HB3 ARG 52 - QE PHE 53 3.91 18 1.13 1.41 +++++++++ +++++* +++ peak 184 Upper H SER 81 - H GLU 83 3.34 9 0.67 1.14 + + +++ *+ ++ peak 1493 H SER 81 - H GLU 85 HG3 PRO 40 - HG13 ILE 42 HG3 PRO 40 - QD1 ILE 42 Upper HB ILE 102 - QG2 VAL 103 3.76 6 0.75 1.26 + ++ + * + peak 725 Upper H VAL 103 - HG2 ARG 104 3.94 8 0.80 2.09 ++ + + + * + + peak 1118 Upper QG2 VAL 103 - H ARG 104 3.09 6 0.77 1.12 *+++ + + peak 4 Upper H ILE 119 - HA ASN 120 3.81 19 1.12 1.31 +++++++++++ +++++++* peak 767 Upper HB THR 146 - H LYS 148 3.59 16 0.93 1.16 + ++++*+++ +++++++ peak 1121 QG2 VAL 34 - HA LYS 148 Upper H LYS 149 - HB ILE 150 3.29 13 0.93 1.11 + ++++*++ ++ +++ peak 1845 VdW N ASN 19 - ND2 ASN 19 2.90 7 0.13 0.32 +++ * + ++ VdW N VAL 20 - O LEU 76 2.75 6 0.15 0.31 +*+ + + + VdW O VAL 20 - N LEU 76 2.75 7 0.19 0.39 + + * ++ ++ VdW N TYR 23 - CD1 TYR 23 3.05 6 0.10 0.34 + * + + + + VdW HA ASP 28 - CD PRO 29 2.60 18 0.28 0.31 ++++ +*+++++++ +++++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 18 0.28 0.33 +++++ +++*++++++++ + VdW CG2 ILE 32 - C ILE 32 2.90 15 0.23 0.29 ++ +++ ++++++* +++ VdW O ASN 33 - HA ASP 37 2.30 11 0.20 0.45 + +++++++ + + * VdW O LEU 36 - CB ASP 37 2.90 6 0.15 0.41 + + *++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.27 0.30 ++++++*+++++++++++++ VdW N ILE 42 - CG2 ILE 42 2.85 6 0.10 0.24 + ++ + * + VdW CG2 ILE 42 - CD1 ILE 42 3.00 7 0.12 0.23 + + +++ * + VdW CG1 ILE 42 - C ILE 42 2.90 6 0.17 0.33 + ++ + * + VdW HG12 ILE 42 - C ILE 42 2.50 6 0.08 0.29 + ++ * + + VdW CD1 ILE 42 - C ILE 42 3.10 6 0.13 0.37 + ++ * + + VdW CG2 THR 46 - C THR 46 2.90 7 0.13 0.31 ++ + + * + + VdW HG LEU 47 - HB2 PHE 50 2.00 6 0.12 0.37 +*+ + ++ VdW C ARG 52 - CD2 PHE 53 3.10 6 0.08 0.36 ++ *+ + + VdW N PHE 53 - CD1 PHE 53 3.05 8 0.20 0.54 ++ + +*++ + VdW N PHE 53 - HD1 PHE 53 2.45 8 0.15 0.39 ++ + ++++ * VdW N PHE 53 - CD2 PHE 53 3.05 9 0.22 0.59 +++ + +*+ + + VdW N PHE 53 - HD2 PHE 53 2.45 7 0.15 0.44 +++ +*+ + VdW N LEU 59 - HG LEU 59 2.45 6 0.09 0.33 + + * ++ + VdW CG1 VAL 71 - C VAL 71 2.90 6 0.08 0.31 + + *++ + VdW CG2 VAL 71 - C VAL 71 2.90 7 0.10 0.33 + + + ++* + VdW N HIS 72 - CD2 HIS 72 3.05 10 0.16 0.29 ++ ++* ++++ + VdW CG1 VAL 75 - C VAL 75 2.90 6 0.10 0.32 + + + * + + VdW CG1 VAL 79 - C VAL 79 2.90 14 0.21 0.33 *+ ++ + +++ ++++++ VdW O THR 80 - N LEU 84 2.75 7 0.16 0.29 +++ + ++ * VdW CG2 THR 99 - O THR 99 2.90 8 0.16 0.27 ++ ++ + + + * VdW CG1 ILE 102 - C ILE 102 2.90 12 0.20 0.33 ++ ++++ ++ + ++ * VdW CD1 ILE 102 - C ILE 102 3.10 8 0.14 0.32 ++ +++ * ++ VdW O ILE 102 - HB2 MET 111 2.30 7 0.13 0.47 + *+ + + + + VdW C VAL 103 - O ARG 104 2.80 8 0.11 0.29 + + + + + * + + VdW O VAL 103 - C ARG 104 2.80 10 0.15 0.42 + +++ + + + + * + VdW O VAL 103 - O ARG 104 2.60 9 0.26 0.70 + +++ + + + * + VdW N ARG 104 - HG2 ARG 104 2.45 7 0.12 0.43 + + + + *+ + VdW N ARG 104 - HG3 ARG 104 2.45 6 0.10 0.40 + +* + ++ VdW H TRP 135 - CG TRP 135 2.55 6 0.12 0.26 * + +++ + VdW CG2 ILE 144 - C ILE 144 2.90 13 0.22 0.33 +++ ++ + ++* + + ++ VdW CG PHE 147 - C PHE 147 2.90 6 0.08 0.25 + + + + + * VdW CG2 ILE 150 - C ILE 150 2.90 20 0.31 0.33 +++++*++++++++++++++ VdW N GLU 152 - HG2 GLU 152 2.45 9 0.10 0.23 +++ + + + + + * VdW CG2 ILE 165 - CD1 ILE 165 3.00 6 0.07 0.24 +++ + *+ Angle PSI HIS 18 139.00 159.00 18 9.30 13.61 +*++++++++++++ ++++ Angle PHI ASN 19 -143.00 -93.00 6 2.67 9.03 + +* + + + Angle PSI VAL 20 124.00 144.00 8 5.83 17.79 ++* + ++ ++ Angle PSI VAL 22 135.00 169.00 12 5.33 10.89 + ++++ +++ ++*+ Angle PHI VAL 31 -76.00 -56.00 17 6.77 11.52 +++ + *+++++++ +++++ Angle PSI VAL 31 -53.00 -31.00 6 3.61 18.91 + + ++* + Angle PSI ASN 33 -52.00 -32.00 12 7.02 20.75 + +++++++ +*+ + Angle PHI VAL 34 -81.00 -61.00 18 9.90 20.36 +++++ ++++ +++++++*+ Angle PHI MET 35 -78.00 -58.00 11 5.14 14.10 + ++* + + ++++ + Angle PSI MET 35 -35.00 -15.00 13 6.08 16.71 ++++ ++ ++ + *+++ Angle PHI LEU 36 -115.00 -83.00 7 3.89 15.50 ++ + + + * + Angle PHI THR 39 -125.00 -97.00 6 5.21 25.24 + + +*+ + Angle PSI THR 39 120.00 150.00 20 13.46 21.64 +++++++*++++++++++++ Angle PSI PRO 40 116.00 150.00 20 8.07 11.88 ++++++++++++++++++*+ Angle PHI ILE 42 -128.00 -98.00 7 3.41 11.63 * ++ + + + + Angle PSI VAL 43 120.00 146.00 6 3.61 8.08 + + + +*+ Angle PHI SER 44 -115.00 -77.00 20 11.26 16.35 +++++++++*++++++++++ Angle PSI SER 44 123.00 143.00 11 5.83 12.68 ++ +++ ++ + +*+ Angle PSI ALA 45 131.00 157.00 6 3.27 10.43 + + + +*+ Angle PSI LEU 47 94.00 144.00 11 6.62 17.76 + + ++ ++ ++ ++* Angle PSI ARG 52 118.00 150.00 12 7.10 27.06 + ++ +++ + + + *+ + Angle PSI CYS 62 148.00 170.00 6 3.38 10.21 + + *+++ Angle PHI ILE 63 -151.00 -129.00 16 7.57 12.66 ++++*++++ ++ ++ + ++ Angle PHI VAL 71 -144.00 -114.00 7 3.61 7.24 +++ + + +* Angle PHI VAL 75 -136.00 -112.00 6 3.97 23.54 + + + + +* Angle PSI LEU 76 104.00 128.00 11 5.10 14.57 +++ +++ + ++* + Angle PSI MET 77 120.00 178.00 16 7.78 19.01 +++ +++++++++*+ ++ Angle PSI ASP 82 -52.00 -32.00 11 6.02 16.14 + +++++ ++ + * + Angle PHI ASP 88 -73.00 -53.00 15 7.58 15.88 ++++++ *++++ + + ++ Angle PSI GLU 96 129.00 163.00 7 3.25 15.38 + + +*+ + + Angle PHI GLY 101 -140.00 -82.00 8 4.01 11.39 + + + + + *++ Angle PSI GLY 101 123.00 153.00 12 7.92 21.50 ++ ++ ++++ +* + + Angle PHI ILE 102 -140.00 -120.00 8 4.88 14.46 + ++ +++ * + Angle PSI ILE 102 136.00 160.00 10 6.14 17.04 ++ + *+ ++++ + Angle PHI VAL 103 -130.00 -84.00 8 8.08 39.95 +++ +* +++ Angle PHI GLU 105 -69.00 -49.00 10 7.43 18.88 + +++ + * + + + + Angle PSI GLU 105 -55.00 -35.00 12 6.47 17.56 + ++ + +++*+++ + Angle PHI SER 108 -88.00 -50.00 6 4.12 21.34 + +* ++ + Angle PSI SER 108 -45.00 9.00 6 3.09 13.99 ++ + + + * Angle PHI LYS 110 -109.00 -67.00 12 7.89 23.77 + ++ + * +++++ + + Angle PSI LYS 110 125.00 147.00 16 8.73 25.42 ++ ++++ ++ + +++*+++ Angle PSI MET 111 134.00 160.00 12 6.37 16.87 ++ ++++ + ++*+ + Angle PSI ALA 112 118.00 144.00 6 3.63 10.81 + + *+++ Angle PSI MET 117 113.00 151.00 8 4.75 18.34 * + ++ ++ ++ Angle PHI ILE 119 -78.00 -50.00 19 13.36 23.47 +++++++++++*+++++++ Angle PSI ILE 119 -43.00 -21.00 6 4.54 14.98 + *++ ++ Angle PHI ASN 120 -107.00 -79.00 11 5.54 17.61 ++ ++ + +*+++ + Angle PSI GLU 133 -49.00 -29.00 11 7.42 20.63 + ++ + + * + ++++ Angle PHI GLU 134 -77.00 -57.00 12 6.54 16.62 + ++ + + + + + *+++ Angle PSI GLU 134 -50.00 -30.00 6 2.79 13.42 + *+ + + + Angle PHI TRP 135 -74.00 -54.00 8 5.10 14.48 + + + + *+++ Angle PSI TRP 135 -52.00 -32.00 7 3.35 10.43 + * + +++ + Angle PSI LYS 136 -49.00 -29.00 8 4.64 16.69 + + +* + ++ + Angle PSI GLU 145 -51.00 -31.00 8 4.51 11.89 + + + ++ + * + Angle PHI THR 146 -81.00 -61.00 10 6.48 15.69 + + +++ + +*++ Angle PSI THR 146 -49.00 -29.00 11 5.04 12.78 +++++ + +++* + Angle PSI PHE 147 -51.00 -31.00 13 7.24 16.69 + +++++ + ++++*+ Angle PSI LYS 148 -49.00 -29.00 7 4.16 9.85 + +*+ + ++ Angle PHI LYS 149 -74.00 -54.00 14 6.80 11.25 +++++ ++ * ++++ + + Angle PSI ILE 150 -52.00 -32.00 11 6.24 10.87 + + ++++* ++ + + Angle PHI MET 151 -76.00 -56.00 10 4.18 6.27 + + ++++* ++ + Angle PSI MET 151 -48.00 -28.00 11 4.39 8.03 + + ++++* ++ + + Angle PHI CYS 153 -71.00 -51.00 8 4.36 7.02 +*+ + + + ++ 14 violated distance constraints. 63 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 9.25 +/- 2.19 A (7.15..14.59 A) Average heavy atom RMSD to mean : 9.52 +/- 2.07 A (7.51..14.44 A)