Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 55.16 21 0.0968 1.30 50 47.5 0.42 26 3.4927 15.56 2 56.62 20 0.0979 1.23 52 46.1 0.58 18 3.1751 14.83 3 56.62 19 0.0970 1.24 53 48.7 0.63 21 3.4614 19.62 4 58.34 22 0.1005 1.29 50 45.9 0.46 31 3.6080 16.69 5 58.73 29 0.1008 1.30 44 47.1 0.43 25 3.7322 15.30 6 59.01 22 0.1027 1.29 43 43.9 0.43 25 3.5856 17.96 7 59.21 22 0.1017 1.48 51 47.1 0.62 27 3.3204 14.35 8 60.41 23 0.1032 1.48 52 46.5 0.48 23 3.0992 12.91 9 60.95 28 0.1036 1.28 46 47.4 0.49 24 3.3030 14.97 10 61.16 29 0.1045 1.31 47 45.8 0.58 24 3.4141 15.96 11 61.17 30 0.1033 1.26 54 47.6 0.59 26 3.2068 13.52 12 61.60 26 0.1019 1.49 54 49.5 0.46 32 3.7874 16.58 13 61.86 29 0.1029 1.27 55 49.4 0.63 22 3.3251 19.24 14 61.93 24 0.1017 1.46 52 50.5 0.65 23 3.3877 16.80 15 62.10 26 0.1051 1.47 50 46.7 0.58 20 3.1288 13.52 16 62.36 26 0.1030 1.29 57 50.7 0.45 22 3.3971 14.78 17 62.53 25 0.1046 1.29 48 50.4 0.42 28 3.3648 12.53 18 62.60 27 0.1046 1.22 54 49.8 0.44 21 3.2913 14.39 19 62.79 24 0.1047 1.47 49 48.3 0.47 31 3.8343 18.72 20 62.99 26 0.1045 1.51 49 51.4 0.43 27 3.6184 13.87 Ave 60.41 25 0.1022 1.35 51 48.0 0.51 25 3.4267 15.60 +/- 2.26 3 0.0025 0.10 4 1.9 0.08 4 0.2073 2.02 Min 55.16 19 0.0968 1.22 43 43.9 0.42 18 3.0992 12.53 Max 62.99 30 0.1051 1.51 57 51.4 0.65 32 3.8343 19.62 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - QD1 LEU 15 3.07 7 0.45 0.98 ++ ++ + + * peak 1380 Upper HE1 HIS 18 - HG LEU 84 4.47 6 0.38 0.76 + * ++ + + peak 3193 Upper QD PHE 21 - QG2 ILE 63 4.45 8 0.54 0.73 ++ + + + * + + peak 1679 Upper H VAL 31 - HB ILE 32 4.11 6 0.54 0.65 + + * + + + peak 1443 Upper H ILE 32 - HB3 ASN 33 4.23 6 0.46 0.70 + * +++ + peak 380 Upper H ILE 32 - QD2 LEU 36 3.73 8 0.56 0.69 + + + ++ + * + peak 384 Upper HB ILE 32 - H LEU 36 4.51 16 0.65 0.89 +++++*+++ ++++ +++ peak 175 Upper HB3 ASN 33 - QG2 VAL 34 3.97 6 0.39 1.47 +*+++ + peak 1458 Upper HA ILE 42 - HB VAL 43 4.45 9 0.44 1.16 + + + + + *+++ peak 2937 Upper HA ILE 42 - QG1 VAL 43 4.43 12 0.55 0.98 *++ ++++ ++++ + peak 2943 Upper HA ILE 42 - HB VAL 75 4.37 7 0.45 1.28 + * + +++ + peak 2836 Upper HB VAL 43 - H VAL 75 4.41 7 0.32 0.87 + + + + * ++ peak 2552 Upper QB ALA 45 - HB VAL 103 3.78 19 0.73 1.10 ++++++* ++++++++++++ peak 3239 Upper QE PHE 50 - H GLN 51 4.47 19 0.74 0.91 +++++ ++++++*+++++++ peak 1168 Upper HG LEU 59 - HE3 TRP 118 4.00 13 0.63 1.47 + +++ +++ ++ ++ *+ peak 456 Upper HB2 LEU 76 - H MET 77 3.88 11 0.56 0.72 + + + + ++ + +*+ + peak 89 Upper HA VAL 79 - QD1 LEU 84 4.41 7 0.46 1.29 + + ++ +* + peak 2623 Upper HA ASN 86 - HB2 LEU 87 5.50 6 0.57 0.66 * ++ + + + peak 2308 Upper HA ASN 86 - HB3 LEU 87 4.71 20 0.79 0.89 +++*++++++++++++++++ peak 638 Upper H ASP 88 - HB VAL 90 4.20 10 0.62 0.78 + ++ + + +*+++ peak 1747 Upper HB2 TYR 95 - HH2 TRP 118 4.83 11 0.62 1.09 * ++++ + + +++ + peak 1904 Upper HA GLU 96 - H MET 117 4.21 14 0.63 0.89 + +*+ +++++++++ + peak 712 Upper HA VAL 98 - QG2 THR 99 3.93 20 0.96 1.06 +++++++*++++++++++++ peak 2605 Upper HA THR 99 - QG1 VAL 113 3.93 9 0.33 0.75 + + + ++ * +++ peak 2812 HA ALA 112 - QG1 VAL 113 Upper H ILE 102 - QG1 VAL 113 4.34 10 0.37 0.80 + + + ++ ++ +*+ peak 2815 Upper HA ILE 102 - HB VAL 103 4.94 17 0.55 0.67 ++++++ ++++++ ++*++ peak 3051 Upper QG2 VAL 103 - H ARG 104 3.10 18 1.18 1.36 ++++++ *++++++ +++++ peak 4 Upper H ARG 104 - HG2 ARG 104 3.68 16 0.68 0.88 +*++++++++++++ ++ peak 7 Upper H ARG 104 - HG3 ARG 104 3.57 6 0.50 0.84 + + * +++ peak 2 Upper HB2 ARG 104 - H ASP 106 3.67 8 0.55 0.79 ++ * ++ +++ peak 446 Upper HA GLU 105 - H ASN 107 4.06 6 0.49 1.03 + + + *++ peak 427 Upper HA MET 111 - QG2 VAL 113 4.35 7 0.49 0.74 + + *+ + ++ peak 2803 Upper HA PHE 147 - QE PHE 147 3.62 20 1.21 1.51 +++++++++++++++++++* peak 214 VdW CA LEU 15 - CD1 LEU 15 3.00 7 0.11 0.26 +++*+ + + VdW HA LEU 15 - CD1 LEU 15 2.60 6 0.15 0.36 ++*++ + VdW CB LEU 15 - H GLN 16 2.55 7 0.11 0.33 *++++ + + VdW CG LEU 15 - H GLN 16 2.55 6 0.08 0.26 *++++ + VdW N HIS 18 - CD2 HIS 18 3.05 11 0.17 0.37 + ++ + +*+ ++ ++ VdW CG HIS 18 - CD2 LEU 84 3.20 7 0.09 0.30 + + + * ++ + VdW HD2 HIS 18 - O VAL 79 2.30 12 0.21 0.36 + + + ++++++++ * VdW N PHE 21 - O LYS 114 2.75 6 0.16 0.23 + ++ ++* VdW H PHE 21 - O LYS 114 1.80 7 0.16 0.26 + + ++* + + VdW HA ASP 28 - CD PRO 29 2.60 11 0.22 0.30 + ++ * +++ + ++ + VdW CG2 ILE 32 - CD1 ILE 32 3.00 17 0.23 0.27 ++++* +++++++ + ++++ VdW O ASN 33 - CA ASP 37 2.90 8 0.20 0.34 + +++++ + * VdW O ASN 33 - HA ASP 37 2.30 18 0.34 0.43 +++++ + *+++++++++++ VdW N LEU 36 - CD2 LEU 36 3.05 8 0.10 0.24 + + + *+ + + + VdW O LEU 36 - CB ASP 37 2.90 17 0.32 0.44 +++++ + ++++++*++ ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++*+++++++++ VdW HA ILE 42 - O VAL 75 2.30 7 0.22 0.48 + * + +++ + VdW CG2 ILE 42 - C ILE 42 2.90 20 0.33 0.33 ++++++++++*+++++++++ VdW N VAL 43 - CG1 VAL 43 2.85 7 0.09 0.24 + + + + + * + VdW CG1 VAL 43 - C VAL 43 2.90 10 0.15 0.32 ++ +++* + ++ + VdW CG2 VAL 43 - C VAL 43 2.90 8 0.13 0.33 + + + + + *++ VdW N LEU 47 - O VAL 71 2.75 6 0.17 0.28 + +++ *+ VdW HA PHE 50 - CD1 PHE 50 2.60 7 0.08 0.27 ++ + ++*+ VdW HA PHE 50 - HD1 PHE 50 2.00 7 0.12 0.38 ++ + ++*+ VdW HA PHE 50 - CD2 PHE 50 2.60 11 0.13 0.27 *+++ + +++ +++ VdW HA PHE 50 - HD2 PHE 50 2.00 11 0.18 0.41 *+++ + +++ +++ VdW CG GLN 51 - C GLN 51 2.90 7 0.17 0.24 ++ ++ * + + VdW HA LEU 59 - CD2 LEU 59 2.60 6 0.13 0.49 + * + + ++ VdW HG LEU 59 - CH2 TRP 118 2.60 14 0.20 0.43 ++ ++++ +++++* + + VdW CB TYR 60 - CD PRO 61 3.20 10 0.21 0.40 + + *+ ++ ++ ++ VdW CG2 ILE 63 - C ILE 63 2.90 18 0.25 0.32 ++++++++ ++++++ +++* VdW CG2 ILE 63 - N VAL 64 3.05 8 0.19 0.39 ++ ++ + + * + VdW CG2 VAL 75 - C VAL 75 2.90 7 0.10 0.33 + + * +++ + VdW CG1 VAL 90 - C VAL 90 2.90 14 0.23 0.33 ++* + +++++ + ++++ VdW HB3 TYR 95 - CZ3 TRP 118 2.60 8 0.13 0.26 ++ + + + ++* VdW CG2 THR 99 - C THR 99 2.90 20 0.29 0.31 +++++++*++++++++++++ VdW N VAL 103 - CG2 VAL 103 2.85 6 0.18 0.24 + + * + + + VdW HG2 ARG 104 - H ASN 107 1.95 13 0.22 0.37 + +++ ++++*+ +++ VdW HG3 ARG 104 - H ASP 106 1.95 7 0.14 0.28 + +*+ + ++ VdW O ASP 106 - CB ASN 107 2.90 20 0.45 0.59 ++++++++++++*+++++++ VdW O ASP 106 - HB3 ASN 107 2.30 17 0.41 0.63 +* +++++++++++ ++++ VdW H ASN 107 - H SER 108 1.90 7 0.15 0.27 * +++ + + + VdW CA ASN 107 - HD21 ASN 107 2.55 10 0.15 0.34 ++ ++ + *+++ + VdW CG1 VAL 113 - N LYS 114 3.05 10 0.13 0.29 + + + ++ ++ +*+ VdW HA TRP 118 - CE3 TRP 118 2.60 9 0.20 0.48 + ++ + +*+ + + VdW HA TRP 118 - HE3 TRP 118 2.00 8 0.24 0.65 + ++ + +* ++ VdW CG2 ILE 119 - C ILE 119 2.90 15 0.27 0.33 ++*+ ++ ++ +++++++ VdW CG PHE 132 - C PHE 132 2.90 11 0.19 0.25 *++ + + + ++ +++ VdW CG LYS 142 - C LYS 142 2.90 10 0.13 0.24 +* + + +++ +++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.31 0.33 ++++++++++++++++*+++ VdW O ILE 144 - N LYS 148 2.75 6 0.10 0.36 +* + ++ + VdW CG GLU 145 - C GLU 145 2.90 8 0.16 0.24 ++ + + + * ++ VdW HG2 GLU 145 - C GLU 145 2.50 7 0.10 0.41 +* + + + + + VdW CG PHE 147 - C PHE 147 2.90 6 0.07 0.24 ++ * ++ + VdW CG2 ILE 150 - C ILE 150 2.90 11 0.20 0.30 ++ ++ + * +++ ++ Angle PSI PRO 29 -37.00 -25.00 6 4.26 7.08 + *+ + ++ Angle PHI ILE 32 -73.00 -53.00 9 4.83 9.40 + + + +*+ ++ + Angle PHI VAL 34 -81.00 -61.00 11 5.73 14.20 +++ + + +++ *++ Angle PSI VAL 34 -51.00 -31.00 12 4.99 9.24 + + + + *++ ++ +++ Angle PHI MET 35 -78.00 -58.00 12 6.50 12.29 * ++ + +++++ ++ + Angle PSI MET 35 -35.00 -15.00 18 9.82 16.80 + +++++++++ +*++++++ Angle PHI LEU 36 -115.00 -83.00 12 5.53 9.28 + + * + +++ +++ ++ Angle PSI THR 39 120.00 150.00 16 7.93 12.03 *+++++ +++ ++++ +++ Angle PSI PRO 40 116.00 150.00 20 13.09 16.58 +++++++++++*++++++++ Angle PHI GLU 41 -109.00 -57.00 14 5.88 8.41 +*++ ++ ++++ ++ ++ Angle PHI VAL 43 -130.00 -110.00 10 4.69 8.02 + + ++ + +++* + Angle PHI ALA 45 -145.00 -125.00 9 4.70 7.95 +++ *+ ++ ++ Angle PSI ALA 45 131.00 157.00 12 5.60 14.78 + +++++++ ++* + Angle PSI LEU 47 94.00 144.00 18 8.72 13.52 +++++++ + ++++*+++++ Angle PSI CYS 62 148.00 170.00 10 4.67 13.91 ++ ++ + + ++ *+ Angle PHI ILE 63 -151.00 -129.00 13 6.99 15.30 ++ +* ++ ++++ + ++ Angle PHI VAL 71 -144.00 -114.00 6 3.89 6.37 ++ ++ + * Angle PSI HIS 72 117.00 165.00 11 4.71 7.25 + * + ++++ ++++ Angle PHI THR 80 -117.00 -71.00 8 3.91 12.46 + ++ + ++ *+ Angle PHI ASP 88 -73.00 -53.00 13 5.19 8.48 + +++++ + * +++ ++ Angle PSI ARG 97 115.00 135.00 9 5.33 11.87 + ++*+ + + + + Angle PHI ILE 102 -142.00 -112.00 11 7.65 13.26 + + + + +* ++ +++ Angle PSI ILE 102 141.00 165.00 16 8.38 12.45 ++++++++ ++++++ * + Angle PHI VAL 103 -130.00 -84.00 6 3.62 6.56 * ++ ++ + Angle PSI ASP 106 -48.00 -12.00 13 7.32 16.69 + *++ +++++ ++++ Angle PHI SER 108 -88.00 -50.00 13 6.41 14.39 + +++ ++ ++ ++*++ Angle PHI LYS 110 -109.00 -67.00 10 5.09 9.52 ++ ++ + *+ ++ + Angle PHI TYR 116 -125.00 -97.00 8 3.46 11.57 ++ * + +++ + Angle PHI ILE 119 -78.00 -50.00 6 3.15 7.85 + ++ + *+ Angle PSI ASN 120 -9.00 11.00 6 3.18 7.36 * + + + ++ Angle PSI ILE 144 -54.00 -34.00 20 9.29 12.24 ++++++++++++++++*+++ Angle PHI GLU 145 -72.00 -52.00 14 4.95 7.94 ++++++ +*+ + ++++ Angle PSI PHE 147 -51.00 -31.00 6 2.28 8.39 ++ + ++ * Angle PHI CYS 153 -71.00 -51.00 19 5.85 7.22 +* +++++++++++++++++ 33 violated distance constraints. 34 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.17 +/- 0.29 A (0.83..1.83 A; 20 structures) Average heavy atom RMSD to mean : 1.70 +/- 0.26 A (1.34..2.34 A; 20 structures)