Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 74.24 9 0.1054 1.34 56 49.0 0.49 48 6.6899 37.88 2 84.09 10 0.1143 1.33 61 54.5 0.53 48 6.5021 31.41 3 85.59 13 0.1154 1.66 40 44.4 0.49 43 7.8379 48.02 4 86.49 10 0.1146 1.33 54 53.7 0.52 60 7.1296 29.02 5 86.70 11 0.1162 1.34 57 51.7 0.44 58 6.9074 28.65 6 88.59 12 0.1138 1.41 71 61.2 1.03 61 6.9568 34.60 7 89.97 19 0.1200 1.51 49 46.9 0.44 54 7.3910 43.89 8 89.99 14 0.1173 1.56 48 48.2 0.45 57 7.9244 40.08 9 92.30 14 0.1163 1.62 74 58.2 0.51 63 7.6251 30.21 10 92.56 16 0.1189 1.51 68 53.5 0.57 63 7.2229 28.27 11 92.78 17 0.1203 1.47 67 54.3 0.58 56 6.9909 27.50 12 92.93 19 0.1232 1.56 59 48.9 0.53 46 6.9089 43.39 13 93.52 15 0.1163 1.77 80 64.7 0.75 59 7.1637 27.84 14 93.61 11 0.1185 1.76 80 57.8 0.64 54 6.8644 29.25 15 95.45 17 0.1170 1.40 63 58.2 0.59 63 7.8917 31.12 16 96.86 13 0.1221 1.76 74 58.8 0.46 69 7.1544 25.62 17 98.02 15 0.1216 1.86 55 53.1 0.38 49 8.6637 63.09 18 99.27 17 0.1200 1.25 71 58.2 0.47 72 8.3274 36.80 19 99.48 20 0.1208 1.32 84 64.7 0.65 49 7.2016 46.49 20 99.76 16 0.1233 1.75 74 62.6 0.43 59 7.5963 37.77 Ave 91.61 14 0.1178 1.53 64 55.1 0.55 57 7.3475 36.04 +/- 6.09 3 0.0040 0.18 12 5.7 0.14 8 0.5434 9.12 Min 74.24 9 0.1054 1.25 40 44.4 0.38 43 6.5021 25.62 Max 99.76 20 0.1233 1.86 84 64.7 1.03 72 8.6637 63.09 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 45 - QG2 THR 46 2.88 10 0.91 1.77 +++ ++ +* ++ + peak 289 Upper H THR 46 - HG3 PRO 48 4.19 6 0.50 1.40 + + ++ + * peak 672 HG3 PRO 48 - H GLY 73 H LEU 47 - HG13 ILE 102 Upper QG2 THR 46 - H GLY 73 2.84 8 0.65 1.23 + * +++ ++ + peak 1930 QG2 VAL 71 - H GLY 73 QB ALA 45 - QD1 ILE 102 Upper HB VAL 64 - HA PRO 65 3.92 7 0.68 1.48 ++++ * + + peak 1390 HB VAL 64 - HB2 SER 66 Upper HB ILE 102 - H VAL 103 3.29 7 0.50 1.15 +* + ++ ++ peak 1116 Upper HB ILE 102 - QG2 VAL 103 3.78 10 0.81 1.25 ++ + + + +++*+ peak 725 Upper HG13 ILE 102 - H VAL 103 3.76 6 0.60 1.41 + + * + + + peak 1119 Upper QD1 ILE 102 - HA VAL 103 4.26 6 0.58 1.56 +* ++ + + peak 1966 Upper H VAL 103 - HG2 ARG 104 3.94 10 0.94 1.86 + +++ ++ + +* + peak 1118 Upper H MET 111 - H ALA 112 3.50 6 0.80 0.97 * + +++ + peak 265 Upper H ILE 119 - HA ASN 120 3.81 20 1.13 1.23 ++++++++++++++*+++++ peak 767 Upper HB THR 146 - H LYS 148 3.61 7 0.92 1.09 + + +* + + + peak 1720 HG13 ILE 63 - HG13 ILE 119 Upper H LYS 149 - HB ILE 150 3.29 20 1.11 1.28 *+++++++++++++++++++ peak 1845 Upper HG13 ILE 150 - H MET 151 3.56 6 0.84 1.26 +* ++ + + peak 1279 VdW CG HIS 18 - N ASN 19 3.05 6 0.09 0.27 ++ ++ + * VdW O VAL 31 - N MET 35 2.75 8 0.13 0.33 + + + + ++* + VdW CG2 ILE 32 - CD1 ILE 32 3.00 12 0.21 0.27 ++ ++ + +++*+++ VdW CG2 ILE 32 - CD2 LEU 36 3.20 6 0.08 0.24 ++ +++ * VdW O ILE 32 - CD1 LEU 36 2.90 9 0.14 0.34 *++ + + +++ + VdW N VAL 34 - CG2 VAL 34 2.85 7 0.10 0.24 + * ++ + + + VdW H VAL 34 - CG2 VAL 34 2.55 8 0.14 0.36 + + + ++ * + + VdW N LEU 36 - CD2 LEU 36 3.05 7 0.13 0.44 ++ + +* + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +*++++++++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 7 0.18 0.26 +* + + + + + VdW CG2 ILE 42 - CD1 ILE 42 3.00 10 0.14 0.26 + ++ + + *++ ++ VdW O THR 46 - CD PRO 48 2.90 11 0.20 0.33 + +++ ++ ++ ++ * VdW O THR 46 - HD3 PRO 48 2.30 6 0.15 0.32 + + * ++ + VdW CA LEU 47 - CD2 LEU 47 3.00 6 0.10 0.26 ++ + + * + VdW CG LEU 47 - O LEU 47 2.90 9 0.20 0.63 + +++ + *+ + + VdW HG LEU 47 - O LEU 47 2.30 7 0.15 0.52 + ++ + +* + VdW CD1 LEU 47 - C LEU 47 3.10 7 0.13 0.39 + * + + ++ + VdW O GLN 51 - N VAL 64 2.75 8 0.16 0.35 +++ + *+ ++ VdW N VAL 64 - CG1 VAL 64 2.85 6 0.09 0.24 + + + +* + VdW CG1 VAL 64 - C VAL 64 2.90 11 0.17 0.33 +++ +++ +++ +* VdW CG2 VAL 64 - C VAL 64 2.90 8 0.13 0.32 +++ + + +* + VdW HG3 LYS 74 - H VAL 75 1.95 8 0.14 0.39 ++ + + +*+ + VdW O GLY 78 - C VAL 79 2.80 6 0.13 0.43 * + + + ++ VdW O GLY 78 - O VAL 79 2.60 9 0.18 0.47 ++ ++++ + *+ VdW CG1 VAL 79 - C VAL 79 2.90 12 0.19 0.33 + + +++ +++ +*+ + VdW H THR 99 - H ASN 162 1.90 9 0.19 0.40 + + ++* + + + + VdW N ILE 102 - CD1 ILE 102 3.05 6 0.12 0.37 + ++++* VdW CG2 ILE 102 - C ILE 102 2.90 8 0.11 0.28 * + + +++ ++ VdW O VAL 103 - C ARG 104 2.80 8 0.15 0.46 + +++ + * + + VdW O VAL 103 - O ARG 104 2.60 6 0.19 1.03 + ++* + + VdW O GLU 134 - C TRP 135 2.80 10 0.15 0.26 *+ ++ +++++ + VdW O GLU 134 - N LEU 138 2.75 11 0.14 0.28 ++ ++ +++++ *+ VdW HA TRP 135 - HB2 HIS 139 2.00 12 0.20 0.40 ++ ++ +++++ +* + VdW HA TRP 135 - ND1 HIS 139 2.50 12 0.17 0.38 + ++ +++++ *+ ++ VdW O TRP 135 - C HIS 139 2.80 9 0.14 0.31 + +* ++ ++ + + VdW C LEU 138 - H LYS 140 2.45 14 0.24 0.34 ++ +*+ +++++ + +++ VdW N HIS 139 - CD2 HIS 139 3.05 10 0.14 0.25 + +++ + +++ * + VdW CG2 ILE 144 - CD1 ILE 144 3.00 17 0.23 0.30 +++ ++++++++++ + *++ VdW O GLU 145 - HB3 LYS 148 2.30 7 0.14 0.46 * + ++ + + + VdW HG2 LYS 148 - C LYS 148 2.50 7 0.16 0.50 + + ++ + * + VdW CG2 ILE 150 - C ILE 150 2.90 7 0.12 0.24 ++ + * +++ VdW CG2 ILE 150 - N MET 151 3.05 8 0.12 0.32 ++ ++ + ++* Angle PHI HIS 18 -140.00 -116.00 8 4.78 11.47 +++ ++++ * Angle PSI ASN 19 126.00 156.00 10 5.47 14.66 +* ++ ++ + + + + Angle PHI VAL 20 -132.00 -112.00 8 5.89 22.94 + ++ + + + + * Angle PSI VAL 20 124.00 144.00 11 6.46 19.62 + +++ ++ +++* + Angle PHI PHE 21 -129.00 -95.00 9 7.44 24.82 + * +++ ++ + + Angle PSI VAL 22 135.00 169.00 13 9.52 20.46 ++++ ++ ++ * +++ + Angle PSI PRO 29 -39.00 -29.00 14 4.44 7.12 ++ ++*++++ +++++ Angle PHI VAL 31 -76.00 -56.00 20 8.89 14.17 +++++++++++++++++++* Angle PSI ILE 32 -54.00 -34.00 7 4.21 13.82 + + * +++ + Angle PHI VAL 34 -81.00 -61.00 16 8.54 15.90 + ++++++*++++ +++ + Angle PHI MET 35 -78.00 -58.00 13 5.37 9.47 + + + + +++ ++++* + Angle PHI THR 39 -125.00 -97.00 8 5.63 18.32 ++ + ++ +*+ Angle PSI THR 39 120.00 150.00 10 4.55 15.49 + ++ + +* +++ + Angle PSI PRO 40 116.00 150.00 13 5.25 9.32 +*+ ++ ++ + +++++ Angle PHI VAL 43 -130.00 -110.00 6 4.42 16.56 * + ++ + + Angle PHI SER 44 -115.00 -77.00 9 4.84 15.57 ++ ++ + * +++ Angle PSI SER 44 123.00 143.00 13 5.35 10.87 + ++++++++ *++ + Angle PSI ALA 45 131.00 157.00 13 10.12 32.38 ++ ++++ ++++ +*+ Angle PHI THR 46 -134.00 -92.00 11 9.36 46.49 +++++++ +++ * Angle PSI THR 46 118.00 138.00 9 8.22 30.60 + *+++ +++ + Angle PSI LEU 47 94.00 144.00 19 16.04 26.47 +++*++++ +++++++++++ Angle PSI PRO 48 136.00 156.00 10 6.17 15.87 + + + + ++* + + + Angle PHI PHE 50 -149.00 -103.00 8 10.46 43.89 *+++++++ Angle PHI ARG 52 -141.00 -101.00 7 3.58 12.52 + + + * +++ Angle PHI ILE 63 -151.00 -129.00 8 4.29 10.80 + +* + ++ + + Angle PSI LYS 68 1.00 25.00 7 7.01 25.51 +*++++ + Angle PHI VAL 71 -144.00 -114.00 12 7.03 16.59 +++ +*+ ++ + ++ + Angle PSI VAL 71 120.00 142.00 10 6.07 24.03 + + + ++*+ ++ + Angle PHI LYS 74 -148.00 -128.00 10 7.39 20.45 + ++ ++++ * ++ Angle PSI LYS 74 146.00 170.00 16 12.79 26.62 ++ ++ ++ ++++*++ +++ Angle PHI VAL 75 -136.00 -112.00 15 11.74 26.91 ++ +++++ +*++++ + + Angle PSI VAL 75 117.00 149.00 16 11.91 27.69 ++ ++++++ ++++++ * + Angle PHI LEU 76 -116.00 -96.00 17 10.79 23.14 ++ ++++++++++ ++ ++* Angle PSI LEU 76 104.00 128.00 8 3.95 7.23 + + + ++ +*+ Angle PHI MET 77 -128.00 -72.00 7 3.16 12.92 + + * + ++ + Angle PSI MET 77 120.00 178.00 9 5.24 12.99 ++ + + *+ +++ Angle PHI THR 80 -117.00 -71.00 8 3.75 13.90 + + * ++ ++ + Angle PSI SER 81 -48.00 -28.00 14 6.17 9.46 +++ ++++*+ ++ +++ Angle PHI GLU 83 -78.00 -58.00 7 4.00 9.31 + * ++ + ++ Angle PSI ASN 86 -50.00 -30.00 7 4.55 12.53 + + + +++ * Angle PHI ASP 88 -73.00 -53.00 8 4.82 13.37 + + + + + + +* Angle PHI ARG 97 -112.00 -88.00 7 5.46 24.36 + + + + *+ + Angle PSI ARG 97 115.00 135.00 9 4.33 11.28 + ++ + +* +++ Angle PHI VAL 98 -147.00 -123.00 9 4.54 13.18 + ++ + ++ ++* Angle PSI THR 99 127.00 151.00 15 8.12 20.22 +++++ ++ +++ + +*++ Angle PSI VAL 100 149.00 169.00 6 4.10 18.71 + + ++ +* Angle PHI GLY 101 -140.00 -82.00 18 11.87 19.08 *+++++++++++++ +++ + Angle PSI GLY 101 123.00 153.00 16 14.79 36.80 + +++++++++++++ *+ Angle PHI ILE 102 -140.00 -120.00 13 8.71 28.65 + +*+ ++++++ +++ Angle PSI ILE 102 136.00 160.00 9 5.94 21.88 +++ ++ + + * + Angle PHI VAL 103 -130.00 -84.00 20 19.34 32.15 +++++++*++++++++++++ Angle PSI VAL 103 108.00 152.00 8 8.95 37.88 * +++ + + + + Angle PSI GLU 105 -55.00 -35.00 17 11.05 20.51 ++++++++++ +++ +*+ + Angle PHI ASP 106 -81.00 -55.00 6 3.15 10.36 + + + + + * Angle PSI LYS 110 125.00 147.00 8 4.76 13.15 +++ ++ + +* Angle PSI MET 111 134.00 160.00 9 6.51 20.21 *+ ++++ ++ + Angle PHI ALA 112 -119.00 -87.00 14 8.87 25.25 +*+ ++++ + ++++++ Angle PSI ALA 112 118.00 144.00 7 3.61 17.86 ++ + + *+ + Angle PHI TYR 116 -125.00 -97.00 9 3.86 11.67 ++ + ++ + + *+ Angle PSI MET 117 113.00 151.00 12 6.42 14.65 +* + + ++ ++++ + + Angle PSI TRP 118 113.00 153.00 6 4.35 22.73 *+ + ++ + Angle PHI ILE 119 -78.00 -50.00 20 11.63 28.52 ++++++++*+++++++++++ Angle PSI PHE 132 -54.00 -34.00 8 4.39 12.16 + ++ + *+ ++ Angle PSI GLU 134 -50.00 -30.00 17 23.62 38.50 +++ +++ +++++ ++++*+ Angle PHI TRP 135 -74.00 -54.00 18 13.68 25.90 +++ +++*+++++++++++ Angle PSI TRP 135 -52.00 -32.00 6 5.03 23.62 + * ++ ++ Angle PHI LYS 136 -72.00 -52.00 14 13.86 32.08 ++* ++ ++++++++ + Angle PSI LYS 136 -49.00 -29.00 16 14.14 63.09 +++ +++++++++ +*++ Angle PHI ARG 137 -74.00 -54.00 17 13.28 58.16 ++ ++++++++ +++*+++ Angle PSI ARG 137 -51.00 -31.00 18 15.22 37.77 +++++++ +++++ +++++* Angle PHI LEU 138 -91.00 -71.00 14 8.46 31.43 +++ + + +++++ +++* Angle PSI LEU 138 -45.00 -15.00 8 4.90 10.84 ++++ ++* + Angle PHI HIS 139 -115.00 -77.00 10 5.07 13.11 +++ ++ ++ * ++ Angle PSI HIS 139 -37.00 5.00 8 4.34 16.18 ++ + ++*+ + Angle PSI GLU 145 -51.00 -31.00 6 3.82 7.00 + + + + * + Angle PHI THR 146 -81.00 -61.00 13 6.09 11.29 + + ++ + ++++++* + Angle PSI THR 146 -49.00 -29.00 13 5.37 9.83 + + *+ + +++++++ + Angle PSI PHE 147 -51.00 -31.00 20 10.64 16.35 +++++*++++++++++++++ Angle PHI LYS 149 -74.00 -54.00 20 10.26 14.66 +++*++++++++++++++++ Angle PHI GLU 152 -76.00 -56.00 12 5.95 12.96 *+ + + ++++ + +++ Angle PSI GLU 152 -51.00 -31.00 8 4.95 8.97 + + ++ + ++* 14 violated distance constraints. 81 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 11.36 +/- 1.59 A (7.35..14.79 A) Average heavy atom RMSD to mean : 11.94 +/- 1.60 A (8.05..15.41 A)