Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 54.42 25 0.0986 1.36 44 41.3 0.35 32 3.9775 17.42 2 57.27 19 0.0994 1.09 47 44.7 0.58 27 3.5713 12.70 3 58.68 25 0.1037 1.09 42 45.3 0.44 32 3.5425 12.73 4 58.86 22 0.1007 1.10 45 46.2 0.57 34 4.1946 23.18 5 59.39 31 0.1047 1.32 39 42.5 0.55 24 3.4575 14.05 6 59.54 30 0.1038 1.09 49 44.5 0.51 27 3.4562 14.36 7 59.71 24 0.1016 1.14 49 45.8 0.55 39 4.2050 13.52 8 60.64 26 0.1041 1.14 44 46.7 0.50 27 3.8707 19.21 9 60.65 28 0.1049 1.57 49 47.4 0.55 31 3.7168 23.10 10 61.09 28 0.1063 1.41 38 43.2 0.46 24 3.8299 18.49 11 61.38 30 0.1068 1.56 39 45.2 0.57 26 3.3561 16.75 12 61.71 29 0.1042 1.29 52 48.6 0.50 30 4.1145 23.99 13 61.83 27 0.1050 1.06 47 44.4 0.51 29 3.8804 19.18 14 62.19 26 0.1051 1.14 51 45.4 0.47 29 3.6715 20.86 15 62.23 29 0.1044 1.15 49 46.3 0.57 32 4.1193 23.05 16 62.31 26 0.1029 1.18 57 52.1 0.55 32 3.8760 18.74 17 63.02 31 0.1061 1.41 51 47.3 0.61 33 3.6715 14.84 18 63.17 30 0.1040 1.03 56 49.4 0.47 28 4.2345 21.36 19 63.27 24 0.1021 1.06 42 47.3 0.51 33 5.4518 41.15 20 63.79 28 0.1062 1.53 45 48.9 0.55 30 3.5231 15.24 Ave 60.76 27 0.1037 1.24 47 46.1 0.52 30 3.8860 19.20 +/- 2.24 3 0.0022 0.18 5 2.4 0.06 4 0.4476 6.20 Min 54.42 19 0.0986 1.03 38 41.3 0.35 24 3.3561 12.70 Max 63.79 31 0.1068 1.57 57 52.1 0.61 39 5.4518 41.15 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PRO 29 - H ASP 30 3.47 13 0.67 0.80 *+ ++ + + ++ +++++ peak 416 Upper H ILE 32 - QD2 LEU 36 3.73 14 0.71 0.92 + +++ + +++++++ +* peak 384 Upper HA ILE 42 - QG1 VAL 43 4.45 17 0.84 0.99 +++ ++++*+++++ ++++ peak 2943 Upper HA ILE 42 - HB VAL 75 4.39 9 0.54 1.18 +++ + + + ++* peak 2836 Upper HB VAL 43 - H VAL 75 4.42 8 0.33 0.91 + + + + * ++ + peak 2552 Upper H ALA 45 - H THR 46 3.80 12 0.60 0.61 +++ ++ + + * + + ++ peak 507 Upper H ALA 45 - QG2 THR 46 4.21 20 0.92 1.01 +++++*++++++++++++++ peak 1951 Upper QB ALA 45 - QG2 THR 46 2.82 20 0.99 1.10 +++*++++++++++++++++ peak 289 Upper QG2 THR 46 - H LEU 47 3.17 20 0.74 0.81 +++*++++++++++++++++ peak 3337 Upper H LEU 47 - HA VAL 71 3.65 20 0.79 0.98 +++++++++*++++++++++ peak 448 Upper HG LEU 47 - H PHE 50 4.18 6 0.24 0.89 + + + * ++ peak 1734 Upper QD PHE 50 - HB VAL 71 3.78 8 0.39 1.11 ++ + *++ + + peak 175 Upper QE PHE 50 - H GLN 51 4.47 14 0.64 0.79 ++++ *+++ ++ +++ + peak 1168 Upper H LEU 59 - HG LEU 59 3.46 9 0.51 1.07 + * + + + ++++ peak 113 Upper HG LEU 59 - HE3 TRP 118 4.00 14 0.62 1.14 + +++++ +++ *++++ peak 456 Upper QD1 ILE 63 - H VAL 71 4.45 8 0.52 0.92 + + + + ++* + peak 1783 Upper QG2 VAL 71 - HD2 HIS 72 3.56 15 0.64 0.90 + ++++ +++++ ++ + +* peak 421 Upper HB2 LEU 76 - H MET 77 3.88 11 0.47 0.71 + +++++ ++*+ + peak 89 Upper HA VAL 79 - HB3 LEU 84 4.64 10 0.52 1.06 + ++ ++ +++ *+ peak 578 Upper H ASN 86 - HG LEU 87 3.87 10 0.56 0.81 + + + +*+ + ++ + peak 310 H ASN 86 - QB ALA 89 Upper HA ASN 86 - HB3 LEU 87 4.73 20 0.72 0.84 ++++++++*+++++++++++ peak 638 Upper HA LEU 87 - HB VAL 90 3.96 10 0.42 0.77 + + +*++ + + ++ peak 2548 Upper QG2 ILE 102 - HB THR 115 4.25 13 0.65 0.99 * ++ +++ + + ++ +++ peak 3249 Upper H ARG 104 - HG2 ARG 104 3.68 11 0.55 0.84 ++ + + +++ +* + + peak 7 Upper H ARG 104 - HG3 ARG 104 3.57 6 0.48 0.85 + + + +* + peak 2 Upper H ARG 104 - HD3 ARG 104 4.34 7 0.50 0.82 + + * ++ ++ peak 10 Upper HB2 ARG 104 - H ASP 106 3.67 9 0.53 0.71 + ++ + *+ + ++ peak 446 Upper HB3 ARG 104 - H ASP 106 3.56 10 0.50 0.90 +++ + +*+ +++ peak 447 Upper HB3 ARG 104 - H ASN 107 3.71 10 0.53 0.77 * + ++ ++++ + + peak 431 Upper H LYS 121 - QB ALA 122 4.03 6 0.57 1.14 +* + ++ + peak 1227 Upper HA PHE 147 - QE PHE 147 3.62 20 0.67 0.71 +*++++++++++++++++++ peak 214 VdW CA LEU 15 - CD1 LEU 15 3.00 9 0.15 0.27 + + + + + +++* VdW HA LEU 15 - CD1 LEU 15 2.60 10 0.21 0.37 +++ + + + *+++ VdW CB LEU 15 - H GLN 16 2.55 9 0.11 0.32 + + + + + +*++ VdW N HIS 18 - CD2 HIS 18 3.05 7 0.17 0.32 +++* + + + VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.30 ++++++++++++++*+++++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 14 0.23 0.28 +++ ++ +++++++ *+ VdW O ASN 33 - CA ASP 37 2.90 12 0.20 0.30 + ++ + +++ +++ +* VdW O ASN 33 - HA ASP 37 2.30 10 0.21 0.38 ++ ++ ++ + *+ + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++*+++++++++++++ VdW HA ILE 42 - O VAL 75 2.30 9 0.15 0.36 +++ + + + +*+ VdW CG2 ILE 42 - C ILE 42 2.90 20 0.33 0.33 +++++++++++++++*++++ VdW N LEU 47 - O VAL 71 2.75 17 0.26 0.32 ++++ +*++++++++ +++ VdW H LEU 47 - O VAL 71 1.80 9 0.20 0.26 + ++ + +++ +* VdW HB3 LEU 47 - CG2 VAL 71 2.60 6 0.15 0.51 * + +++ + VdW HA PHE 50 - CD1 PHE 50 2.60 7 0.11 0.27 + *+ + + + + VdW HA PHE 50 - HD1 PHE 50 2.00 7 0.12 0.37 + *+ + + + + VdW CG PHE 50 - CG2 ILE 63 3.20 12 0.20 0.29 ++*+ +++ + ++ ++ VdW O PHE 50 - N GLU 70 2.75 7 0.16 0.36 +* + + + ++ VdW N GLN 51 - O VAL 64 2.75 8 0.19 0.29 + + * + + + ++ VdW N TYR 60 - CD PRO 61 3.05 6 0.11 0.30 + + + * + + VdW N TYR 60 - HD2 PRO 61 2.45 9 0.16 0.38 + + +++*++ + VdW H TYR 60 - HD2 PRO 61 1.95 8 0.15 0.47 ++ + + + *++ VdW CB TYR 60 - CD PRO 61 3.20 7 0.18 0.44 * + ++ + ++ VdW CG2 ILE 63 - C ILE 63 2.90 7 0.18 0.33 +++ * + + + VdW N HIS 72 - CD2 HIS 72 3.05 19 0.34 0.42 +++++++++*+++++ ++++ VdW N HIS 72 - HD2 HIS 72 2.45 7 0.16 0.28 *+ +++ + + VdW CG2 VAL 75 - C VAL 75 2.90 6 0.10 0.28 * + + +++ VdW CG1 VAL 79 - O VAL 79 2.90 11 0.19 0.44 +++ ++ ++++ +* VdW O ASN 86 - N VAL 90 2.75 7 0.17 0.26 ++ + + + +* VdW O ASN 86 - H VAL 90 1.80 6 0.14 0.24 + + ++*+ VdW CG ARG 97 - C ARG 97 2.90 16 0.21 0.24 +*+++++ + +++++++ + VdW O ILE 102 - N MET 111 2.75 13 0.25 0.42 *+++ + + + +++++ + VdW CG ARG 104 - H ASP 106 2.55 8 0.15 0.26 ++ * + + ++ + VdW HG2 ARG 104 - H ASN 107 1.95 6 0.12 0.39 + + +++ * VdW HG3 ARG 104 - C ARG 104 2.50 8 0.20 0.51 + + + ++ + +* VdW HG3 ARG 104 - N ASP 106 2.45 8 0.14 0.36 + + + *+ + ++ VdW HG3 ARG 104 - H ASP 106 1.95 11 0.20 0.44 ++ + + +++ + ++* VdW O ASP 106 - CB ASN 107 2.90 12 0.31 0.52 *+++ + + + +++ + + VdW O ASP 106 - HB3 ASN 107 2.30 7 0.20 0.58 * + + + + ++ VdW CA ASN 107 - HD21 ASN 107 2.55 7 0.11 0.31 + + + + + +* VdW CG2 ILE 119 - C ILE 119 2.90 18 0.29 0.33 ++ ++++*+++++++++++ VdW C ILE 119 - H LYS 121 2.45 8 0.15 0.32 ++ * ++ + ++ VdW O ASN 120 - C LYS 121 2.80 12 0.21 0.40 + ++ * + + ++++++ VdW O ASN 120 - N ALA 122 2.75 9 0.18 0.47 *+ ++ ++ + ++ VdW HA ASP 123 - CD PRO 124 2.60 6 0.13 0.31 * ++++ + VdW CB PRO 124 - H ASP 125 2.55 8 0.10 0.28 * ++ +++++ VdW CD1 TRP 130 - O TRP 130 2.90 6 0.07 0.31 + + +++ * VdW HD2 PHE 132 - N GLU 133 2.45 6 0.09 0.31 + ++ + * + VdW CG TRP 135 - C TRP 135 2.90 7 0.15 0.25 + * + ++ + + VdW CG LYS 141 - C LYS 141 2.90 6 0.07 0.24 + +++ + * VdW CG2 ILE 144 - C ILE 144 2.90 20 0.30 0.33 +++++++++*++++++++++ Angle PHI PHE 21 -129.00 -95.00 6 3.28 7.24 + ++ * + + Angle PHI VAL 31 -76.00 -56.00 15 6.63 11.49 ++++ + ++*++++ +++ Angle PHI VAL 34 -81.00 -61.00 16 9.63 16.03 ++++ ++++++ + + +*++ Angle PSI MET 35 -35.00 -15.00 9 4.23 10.79 + ++ * + + +++ Angle PSI THR 39 120.00 150.00 18 10.49 18.74 ++++++ ++++++++*+++ Angle PSI PRO 40 116.00 150.00 20 10.32 13.72 +++++++*++++++++++++ Angle PHI VAL 43 -130.00 -110.00 8 4.58 7.98 + +++ ++*+ Angle PHI SER 44 -115.00 -77.00 16 6.82 10.14 + +++ *+++++++++ ++ Angle PHI ALA 45 -145.00 -125.00 6 4.39 6.20 * + ++ + + Angle PSI ALA 45 131.00 157.00 20 10.18 14.75 +++++++++++*++++++++ Angle PSI THR 46 118.00 138.00 20 10.09 13.38 ++++*+++++++++++++++ Angle PSI LEU 47 94.00 144.00 7 4.13 10.41 +++ * ++ + Angle PSI PRO 48 133.00 151.00 19 11.72 23.99 +++ +++++++*++++++++ Angle PSI CYS 62 148.00 170.00 6 3.61 12.45 ++ + ++ * Angle PHI ILE 63 -151.00 -129.00 6 3.52 11.81 * ++ ++ + Angle PHI VAL 71 -144.00 -114.00 12 4.64 7.24 ++++ + ++ + ++ +* Angle PSI VAL 71 120.00 142.00 10 5.40 9.01 ++ + +*+ +++ + Angle PSI SER 81 -48.00 -28.00 15 6.34 8.84 +++ +++++++* ++++ Angle PSI GLU 83 -49.00 -29.00 6 4.46 12.38 + + + ++* Angle PHI ASN 86 -75.00 -55.00 8 4.74 12.94 + + + + + +* + Angle PSI ASN 86 -49.00 -29.00 11 5.42 11.56 ++ * +++ ++ + + + Angle PHI LEU 87 -71.00 -51.00 11 4.02 8.86 ++ + +++ *++ + + Angle PHI ASP 88 -73.00 -53.00 14 6.95 14.09 +++* ++ ++ ++++++ Angle PSI ILE 102 141.00 165.00 7 3.92 8.34 ++* + + + + Angle PHI VAL 103 -130.00 -84.00 13 4.87 10.68 ++++ *+ + +++++ + Angle PSI GLU 105 -55.00 -35.00 9 4.43 9.72 +* + + + + +++ Angle PHI SER 108 -88.00 -50.00 10 4.59 11.65 ++ + ++ +++ * + Angle PHI ALA 112 -119.00 -87.00 10 4.91 10.63 + + +++ * ++++ Angle PSI ALA 112 118.00 144.00 15 6.52 11.40 + ++++ ++ *++++ + ++ Angle PHI LYS 114 -141.00 -95.00 8 3.90 8.04 +* + + + + + + Angle PSI MET 117 113.00 151.00 15 7.32 13.80 + +*+++ ++ +++++ ++ Angle PHI TRP 118 -103.00 -65.00 8 4.60 12.92 + * + + ++ + + Angle PSI TRP 118 113.00 153.00 15 8.18 14.05 ++++* + +++++ ++++ Angle PHI ILE 119 -78.00 -50.00 16 8.94 23.18 +++*+++ ++ ++ +++ ++ Angle PHI ASN 120 -107.00 -79.00 6 3.45 13.29 * ++ + + + Angle PSI ASN 120 -9.00 11.00 12 8.63 23.10 +++ ++ +*++ + ++ Angle PSI TRP 135 -52.00 -32.00 8 4.59 12.29 + +++ + ++* Angle PSI HIS 139 -37.00 5.00 7 4.38 13.25 + ++ ++ + * Angle PSI ILE 144 -54.00 -34.00 17 8.75 16.47 +++++ + + ++++++++*+ Angle PHI GLU 145 -72.00 -52.00 10 4.67 6.52 + +++ + + ++ +* Angle PHI CYS 153 -71.00 -51.00 16 5.33 6.51 +*+++++ ++ ++ +++++ 31 violated distance constraints. 51 violated van der Waals constraints. 41 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 3.67 +/- 1.18 A (2.16..6.24 A; 20 structures) Average heavy atom RMSD to mean : 4.01 +/- 1.11 A (2.51..6.46 A; 20 structures)