Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 83.87 17 0.1015 1.69 72 54.6 0.56 38 5.3987 43.24 2 87.90 15 0.1006 1.88 59 59.8 0.51 39 6.6848 46.91 3 90.63 14 0.1076 1.64 68 59.4 0.54 46 4.9135 25.64 4 92.21 16 0.1062 1.85 72 56.6 0.53 46 5.9555 41.20 5 93.96 16 0.1064 1.86 70 58.1 0.50 41 5.9888 43.40 6 94.98 15 0.1091 1.84 78 61.9 0.60 50 5.2021 19.67 7 96.21 19 0.1096 1.85 72 57.9 0.63 42 5.9180 40.88 8 97.35 19 0.1065 1.63 84 60.4 0.72 55 6.7541 34.57 9 97.99 20 0.1096 1.70 85 63.3 0.50 50 5.8310 27.14 10 98.10 19 0.1115 1.81 82 62.3 0.61 45 5.3158 35.67 11 98.49 18 0.1126 1.89 69 57.0 0.59 51 5.2061 22.18 12 98.91 14 0.1086 1.77 79 65.9 0.55 48 6.1271 37.95 13 99.92 24 0.1124 1.93 68 57.4 0.54 42 5.9884 37.53 14 100.44 24 0.1135 1.89 81 59.8 0.52 37 5.4189 34.48 15 101.31 17 0.1128 1.91 60 54.2 0.68 42 6.6988 43.87 16 101.38 18 0.1161 1.83 65 63.0 0.49 49 5.2591 19.50 17 101.90 23 0.1097 1.72 88 63.1 0.50 46 6.6651 43.49 18 102.39 17 0.1109 1.78 75 59.7 0.60 43 6.7872 32.09 19 102.60 19 0.1126 1.91 90 65.4 0.62 45 5.3932 22.14 20 102.91 14 0.1098 1.86 73 60.3 0.57 53 7.5422 44.37 Ave 97.17 18 0.1094 1.81 75 60.0 0.57 45 5.9524 34.80 +/- 5.09 3 0.0038 0.09 9 3.2 0.06 5 0.6895 8.86 Min 83.87 14 0.1006 1.63 59 54.2 0.49 37 4.9135 19.50 Max 102.91 24 0.1161 1.93 90 65.9 0.72 55 7.5422 46.91 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 ASN 19 - QG2 VAL 20 3.77 6 0.85 1.05 + + + + + * peak 123 Upper HB2 GLN 27 - HD21 ASN 131 3.54 12 0.68 1.41 + ++++ *+++++ + peak 457 HB3 GLN 27 - HD21 ASN 131 HG2 GLN 27 - HD21 ASN 131 H THR 46 - H ASP 106 Upper HA VAL 31 - HB ILE 32 3.89 20 1.81 1.93 ++++++++++++*+++++++ peak 2148 Upper HB ILE 32 - H LEU 36 4.13 15 0.95 1.23 ++++ ++*++++ + + ++ peak 988 H ILE 63 - QE TYR 95 Upper QG2 VAL 34 - HA LYS 148 3.68 18 0.93 1.05 ++*++ + ++++++++++++ peak 2429 HG12 ILE 150 - H GLU 152 Upper H MET 35 - HG LEU 36 4.67 8 0.62 1.27 + +++ +++ * peak 1020 H MET 35 - HD3 LYS 148 Upper HA GLU 41 - HB ILE 42 4.29 7 0.85 1.41 *+ ++ +++ peak 271 Upper HA VAL 43 - H VAL 75 3.52 7 0.78 1.01 + +++ + *+ peak 172 QD PHE 50 - HG LEU 87 Upper QB ALA 45 - QG2 THR 46 2.87 19 1.19 1.40 + ++++++++++++++*+++ peak 289 Upper QG2 THR 46 - H GLY 73 3.99 6 0.64 1.11 + + +* ++ peak 379 HB ILE 63 - HZ3 TRP 118 Upper HB3 ARG 52 - HA PHE 53 3.51 11 0.91 1.10 ++ * + +++ + + + + peak 1800 Upper HB3 ARG 52 - QE PHE 53 3.91 19 1.20 1.89 +++++++++++ +*++++++ peak 184 Upper H PHE 53 - H VAL 64 3.45 9 0.64 1.49 + + + +++ ++ * peak 505 HB2 CYS 62 - QE TYR 95 Upper HA ILE 102 - HG13 ILE 102 3.33 13 0.74 0.92 + +++ + *++ + +++ + peak 1952 Upper HB ILE 102 - QG2 VAL 103 3.76 6 0.69 1.10 ++ *+ ++ peak 725 Upper H VAL 103 - HG2 ARG 104 3.94 13 1.02 1.76 +++ + ++++ *+++ + peak 1118 Upper H MET 111 - H ALA 112 3.50 6 0.85 1.00 + * + ++ + peak 265 Upper HB2 LYS 114 - HA TYR 116 4.12 18 0.98 1.30 + +++ +++++++++*++++ peak 1584 HA ASP 28 - H ASN 33 Upper H ILE 119 - HA ASN 120 3.81 20 1.06 1.20 +++++++++++++++++++* peak 767 Upper H TRP 135 - HH2 TRP 135 4.82 10 1.01 1.43 + + ++++ +++* peak 372 HH2 TRP 135 - QD PHE 147 Upper H LYS 149 - HB ILE 150 3.29 19 0.96 1.02 ++++*++ ++++++++++++ peak 1845 VdW HB2 LEU 15 - H GLN 16 1.95 6 0.10 0.33 + + + + +* VdW CD2 LEU 15 - C LEU 15 3.10 6 0.11 0.32 + * + + + + VdW N LEU 17 - CD2 LEU 17 3.05 6 0.10 0.37 + + + * ++ VdW N ASN 19 - ND2 ASN 19 2.90 11 0.15 0.25 + +++++ ++ ++* VdW HA ASP 28 - CD PRO 29 2.60 10 0.18 0.31 + *+++ + + +++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 18 0.26 0.33 ++++++++ ++++++++ +* VdW O ILE 32 - N LEU 36 2.75 11 0.20 0.34 ++ +++ ++ +*+ + VdW O ILE 32 - H LEU 36 1.80 8 0.16 0.36 + +++ + +* + VdW HA ASN 33 - H ARG 38 1.95 13 0.25 0.42 + +++ + + *+++ + ++ VdW O ASN 33 - CA ASP 37 2.90 6 0.18 0.39 + + ++ * + VdW O ASN 33 - HA ASP 37 2.30 17 0.32 0.47 + *+++++++++ + +++++ VdW N VAL 34 - CG2 VAL 34 2.85 8 0.10 0.25 + ++++* ++ VdW N LEU 36 - CD2 LEU 36 3.05 11 0.19 0.41 + +*++ ++ +++ + VdW O ASP 37 - CB ARG 38 2.90 7 0.17 0.44 * + + + + ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++*+++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 8 0.17 0.25 + ++ + *+ ++ VdW N ILE 42 - CG2 ILE 42 2.85 7 0.19 0.25 ++ + * + ++ VdW CG2 ILE 42 - CD1 ILE 42 3.00 8 0.14 0.21 + +* + +++ + VdW CG1 ILE 42 - C ILE 42 2.90 20 0.27 0.33 +++++++++++++*++++++ VdW HG12 ILE 42 - C ILE 42 2.50 6 0.14 0.29 ++ + + * + VdW HG12 ILE 42 - N VAL 43 2.45 14 0.17 0.28 +*+++ ++++++ ++ + VdW O SER 44 - HA ARG 104 2.30 10 0.22 0.48 * ++ + ++ ++ + + VdW H ALA 45 - HA LYS 74 1.95 6 0.15 0.44 + + + * + + VdW CG2 THR 46 - HA GLU 105 2.60 6 0.14 0.30 + + ++ * + VdW N LEU 47 - O VAL 71 2.75 9 0.16 0.33 +++++ + +* + VdW HD2 PRO 48 - CG2 ILE 102 2.60 6 0.09 0.27 + + +* ++ VdW O GLN 51 - HA ILE 63 2.30 8 0.14 0.48 + ++ + + + + * VdW O GLN 51 - N VAL 64 2.75 9 0.21 0.45 +* + +++++ + VdW O GLN 51 - H VAL 64 1.80 8 0.17 0.32 + + +++* + + VdW HA ARG 52 - O CYS 62 2.30 7 0.11 0.33 ++ *+ + + + VdW N PHE 53 - CD1 PHE 53 3.05 8 0.19 0.53 + ++ ++*+ + VdW N PHE 53 - HD1 PHE 53 2.45 8 0.18 0.57 + +* ++++ + VdW CB TYR 60 - CD PRO 61 3.20 14 0.27 0.49 +++ +*+ ++++ ++ ++ VdW CB TYR 60 - HD2 PRO 61 2.60 8 0.13 0.55 + + *++ +++ VdW N ILE 63 - CG1 ILE 63 2.85 8 0.15 0.24 + *+ + + + + + VdW N ILE 63 - CD1 ILE 63 3.05 6 0.12 0.35 ++ + + + * VdW HB VAL 64 - HD2 PRO 65 2.00 9 0.15 0.33 + + + + +++* + VdW CG1 VAL 71 - C VAL 71 2.90 9 0.15 0.29 ++ +++ + *+ + VdW N HIS 72 - CD2 HIS 72 3.05 15 0.27 0.43 +++++ ++ + +++*+++ VdW N VAL 79 - CG2 VAL 79 2.85 6 0.07 0.24 * + +++ + VdW O THR 80 - N LEU 84 2.75 7 0.16 0.28 * ++++++ VdW O ASN 86 - N VAL 90 2.75 9 0.15 0.33 +*+ + ++++ + VdW CG1 VAL 90 - C VAL 90 2.90 6 0.12 0.31 ++ + * + + VdW CG2 VAL 98 - O THR 115 2.90 10 0.21 0.26 + ++ *+++ +++ VdW HB VAL 100 - O VAL 113 2.30 6 0.12 0.39 + + ++ + * VdW CG1 ILE 102 - C ILE 102 2.90 6 0.08 0.29 + + + *+ + VdW CD1 ILE 102 - C ILE 102 3.10 16 0.26 0.50 + ++* ++++++++ ++++ VdW CG2 VAL 103 - O GLU 109 2.90 6 0.11 0.30 + + ++ * + VdW O VAL 103 - C ARG 104 2.80 16 0.27 0.38 +++++++ *++++ +++ + VdW O VAL 103 - O ARG 104 2.60 16 0.37 0.62 +++++++ +++++ ++ *+ VdW CG2 VAL 113 - C VAL 113 2.90 6 0.13 0.32 + * + +++ VdW N TRP 118 - CD2 TRP 118 3.05 10 0.17 0.33 ++++ * + ++ + + VdW H TRP 118 - CG TRP 118 2.55 15 0.26 0.42 ++++++*++ +++ + ++ VdW H TRP 118 - CD2 TRP 118 2.55 15 0.31 0.55 ++++++*++ +++ + ++ VdW CE3 TRP 118 - O TRP 118 2.90 8 0.20 0.43 + + + *+ + + + VdW HE3 TRP 118 - O TRP 118 2.30 15 0.37 0.65 +++++++*+ +++ + ++ VdW O PHE 132 - CE3 TRP 135 2.90 8 0.12 0.31 + + +*++ ++ VdW CG2 ILE 150 - CD1 ILE 150 3.00 9 0.13 0.29 + +* ++ +++ + VdW CG2 ILE 150 - C ILE 150 2.90 20 0.25 0.33 +++++++*++++++++++++ VdW C ILE 150 - H GLU 152 2.45 13 0.20 0.25 ++ +++ + ++*+++ + Angle PSI HIS 18 139.00 159.00 16 8.33 25.91 ++++++ ++++++ ++* + Angle PHI VAL 20 -132.00 -112.00 6 3.27 13.11 + + + +* + Angle PHI PHE 21 -129.00 -95.00 8 4.70 19.02 + + + +*+++ Angle PHI ASP 30 -76.00 -56.00 6 5.52 46.91 * + ++ + + Angle PHI VAL 31 -76.00 -56.00 17 9.57 18.61 +++*++++++++ +++++ Angle PSI ASN 33 -52.00 -32.00 7 4.55 12.30 + ++ * + + + Angle PHI VAL 34 -81.00 -61.00 13 6.86 13.53 +++ + ++ ++++ * ++ Angle PHI MET 35 -78.00 -58.00 16 9.43 20.34 +++*++ ++ ++++++ ++ Angle PSI MET 35 -35.00 -15.00 8 4.82 12.29 + * +++++ + Angle PSI THR 39 120.00 150.00 13 6.48 12.97 + +++ +*++++ + ++ Angle PSI PRO 40 116.00 150.00 16 6.49 8.87 +++*++++++ ++ ++ ++ Angle PHI ILE 42 -128.00 -98.00 17 9.59 26.36 ++++ + +++++++++ *++ Angle PHI SER 44 -115.00 -77.00 20 14.03 34.25 ++++++++++++++*+++++ Angle PSI THR 46 118.00 138.00 8 4.00 9.73 + +* + ++ + + Angle PSI LEU 47 94.00 144.00 7 5.54 20.05 + * +++ ++ Angle PSI PRO 48 133.00 151.00 7 4.13 10.38 + + * + ++ + Angle PSI ARG 52 114.00 144.00 18 11.14 26.87 +++++++++++*+ + ++++ Angle PHI PHE 53 -129.00 -87.00 9 5.89 15.16 + ++ * + +++ + Angle PSI CYS 62 148.00 170.00 14 8.43 21.15 +++++* + +++ +++ + Angle PHI ILE 63 -151.00 -129.00 17 7.91 15.98 +++++*++ +++++++++ Angle PSI ILE 63 146.00 170.00 12 5.48 12.25 *+ + ++ + ++++ ++ Angle PHI VAL 64 -148.00 -124.00 8 3.93 13.23 + + +++ * + + Angle PSI VAL 71 120.00 142.00 6 3.40 11.87 ++* + + + Angle PSI LYS 74 142.00 168.00 19 8.79 14.39 ++++++++++++++++* ++ Angle PSI MET 77 120.00 178.00 6 4.45 20.22 + + +++ * Angle PHI ASP 82 -77.00 -57.00 6 2.92 10.30 *+ + ++ + Angle PSI ASN 86 -49.00 -29.00 12 5.27 10.41 ++ ++++++ ++ +* Angle PHI ASP 88 -73.00 -53.00 9 3.93 8.87 +++ * + +++ + Angle PSI TYR 95 142.00 162.00 9 4.30 9.83 + + ++* ++ ++ Angle PHI GLU 96 -157.00 -125.00 8 4.56 12.50 + + +* ++ + + Angle PSI GLU 96 129.00 163.00 8 3.80 10.02 + +++ +* + + Angle PSI VAL 98 130.00 160.00 16 7.03 11.60 +++++ ++ ++++ +++* + Angle PHI ILE 102 -142.00 -112.00 6 3.11 10.80 + + +* + + Angle PSI ILE 102 141.00 165.00 11 5.94 16.36 + ++ ++ ++++ + * Angle PHI VAL 103 -130.00 -84.00 17 11.73 43.40 + ++* +++++++++++ ++ Angle PSI VAL 103 108.00 152.00 19 27.31 43.49 +++++ ++++++++++*+++ Angle PSI GLU 105 -55.00 -35.00 20 14.64 23.64 ++++++++++++*+++++++ Angle PHI ASP 106 -81.00 -55.00 18 11.11 21.37 + + +++++++++*++++++ Angle PHI LYS 110 -109.00 -67.00 7 4.86 14.58 ++ + + * + + Angle PSI ALA 112 118.00 144.00 6 3.73 12.64 * + + ++ + Angle PSI VAL 113 147.00 173.00 8 4.29 10.88 ++ + *+ ++ + Angle PSI THR 115 123.00 171.00 8 4.10 9.53 *++ ++ + ++ Angle PSI TRP 118 113.00 153.00 17 11.78 19.67 +++++*+++ ++++ ++++ Angle PHI ILE 119 -78.00 -50.00 20 16.89 29.21 +++++++++++++++++*++ Angle PSI GLU 133 -49.00 -29.00 14 7.12 17.40 +++ ++ ++++ ++*++ Angle PHI GLU 134 -77.00 -57.00 10 5.60 8.95 *+ ++ ++ ++ ++ Angle PSI GLU 134 -50.00 -30.00 12 6.71 14.52 + + + ++*+ +++++ Angle PHI TRP 135 -74.00 -54.00 9 4.68 18.43 + + ++++* + + Angle PSI TRP 135 -52.00 -32.00 11 5.36 12.90 + * ++ +++ ++ ++ Angle PSI LYS 136 -49.00 -29.00 6 5.49 41.33 ++ ++ + * Angle PHI LYS 149 -74.00 -54.00 19 8.21 9.65 ++++ ++++*++++++++++ Angle PSI ILE 150 -52.00 -32.00 19 14.25 16.57 +++++*+ ++++++++++++ Angle PHI MET 151 -76.00 -56.00 7 5.84 10.21 + *+ + ++ + Angle PSI MET 151 -48.00 -28.00 19 9.83 12.10 +++++++ +++++++*++++ Angle PSI GLU 152 -51.00 -31.00 13 4.50 7.23 ++ ++ * + + ++++++ 21 violated distance constraints. 55 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.80 +/- 2.10 A (4.21..12.39 A) Average heavy atom RMSD to mean : 8.18 +/- 2.07 A (4.69..12.81 A)