Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 106.88 18 0.1161 1.94 84 64.4 0.47 45 6.0885 26.31 2 111.00 22 0.1180 1.87 82 65.2 0.44 44 6.6597 37.23 3 112.22 15 0.1180 2.08 90 69.2 0.60 56 6.3347 23.24 4 118.63 18 0.1172 1.72 102 72.7 0.50 55 7.7451 30.97 5 122.68 21 0.1227 2.24 97 72.6 0.56 57 6.6899 35.12 6 125.59 17 0.1220 1.77 100 80.2 0.60 55 7.2509 35.24 7 131.38 23 0.1253 1.91 100 75.7 0.55 59 7.8128 50.83 8 132.39 24 0.1243 1.76 118 84.7 0.91 56 7.0140 48.03 9 134.57 23 0.1235 2.04 99 78.0 0.55 68 8.8688 41.77 10 137.54 21 0.1272 1.78 90 76.7 0.51 69 8.7151 38.47 11 139.74 31 0.1249 1.67 118 83.4 0.68 56 8.9656 53.77 12 140.14 22 0.1254 2.00 117 91.4 0.63 69 8.4509 33.39 13 141.30 27 0.1213 1.68 107 79.8 0.83 6310.0192 51.76 14 143.02 24 0.1279 1.91 103 77.3 0.59 65 9.3576 46.59 15 144.88 23 0.1310 1.78 117 80.2 0.67 65 8.2462 43.98 16 148.46 23 0.1294 2.49 130 97.9 0.69 60 7.6199 39.88 17 148.49 30 0.1308 2.21 112 85.7 0.52 77 8.9057 37.19 18 148.94 25 0.1333 2.15 122 85.5 0.68 61 8.1879 44.31 19 149.03 27 0.1314 1.87 106 83.6 0.60 72 9.0295 38.57 20 150.98 27 0.1316 1.82 149 98.5 0.63 70 7.9195 31.31 Ave 134.39 23 0.1251 1.93 107 80.1 0.61 61 7.9941 39.40 +/- 13.55 4 0.0051 0.21 16 9.0 0.11 8 1.0493 8.12 Min 106.88 15 0.1161 1.67 82 64.4 0.44 44 6.0885 23.24 Max 150.98 31 0.1333 2.49 149 98.5 0.91 7710.0192 53.77 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA VAL 22 - QE PHE 26 3.16 11 0.82 1.04 ++ ++* + + + + ++ peak 273 HA PHE 26 - QE PHE 26 Upper HA VAL 31 - HB ILE 32 3.90 20 1.69 1.86 +++++++++++*++++++++ peak 2148 Upper H ASN 33 - QD2 LEU 36 2.96 7 0.68 1.10 + *+ + + ++ peak 711 QD1 LEU 87 - QG2 VAL 100 Upper HA GLU 41 - HB ILE 42 4.30 20 1.39 1.70 ++++++++++++++++*+++ peak 271 Upper HA VAL 43 - H VAL 75 3.42 6 0.86 1.82 + ++ + +* peak 466 HB3 ASP 82 - H GLU 85 Upper QB ALA 45 - QG2 THR 46 2.88 10 0.91 1.41 + ++ ++ ++ *++ peak 289 Upper H THR 46 - HD3 PRO 48 3.56 6 0.61 1.38 + + ++ + * peak 1229 HD3 PRO 48 - H ASP 125 HG LEU 87 - HB3 PRO 124 Upper H PHE 50 - HA PRO 65 3.25 8 0.61 1.45 ++ + + * + ++ peak 302 HD3 PRO 48 - HA ASP 123 HD3 PRO 48 - HA ASP 125 Upper QD PHE 50 - HB3 GLN 51 3.64 9 0.93 1.67 + + + + + * +++ peak 172 Upper HG LEU 59 - HE3 TRP 118 3.16 9 0.72 1.14 + + + ++++* + peak 1119 HA LYS 148 - HB ILE 150 Upper H ASN 86 - QD1 LEU 87 4.93 7 0.50 1.33 + + + + +*+ peak 2182 Upper QD1 LEU 87 - HB VAL 100 3.26 10 1.09 2.24 ++ * + + + + +++ peak 1094 HD3 PRO 48 - H ASP 125 Upper HB VAL 98 - H ASN 162 3.38 7 0.50 1.66 + + +* +++ peak 1790 HB VAL 98 - H ASP 163 HB2 PHE 21 - H TYR 23 Upper HB VAL 98 - H ASN 162 3.15 6 0.51 1.90 + ++ +*+ peak 1124 HB VAL 98 - H ASP 163 HB3 LYS 141 - HA LYS 148 Upper HA ILE 102 - HG13 ILE 102 3.33 6 0.62 0.93 +* + + ++ peak 1952 Upper HB ILE 102 - QG2 VAL 103 3.77 11 1.01 1.72 ++ +++ + + +*++ peak 725 Upper H VAL 103 - HG2 ARG 104 3.94 17 1.54 2.49 ++++++++ +++++*+ ++ peak 1118 Upper H VAL 103 - HD3 ARG 104 4.70 11 0.97 1.82 ++++* + + ++ + + peak 1973 Upper QG2 VAL 103 - H ARG 104 3.09 8 0.77 1.21 + + +++ *+ + peak 4 Upper HB3 MET 111 - H VAL 113 3.11 12 0.88 1.71 ++ ++ +++ + +* ++ peak 1960 HB2 LEU 47 - QD1 ILE 102 Upper H ILE 119 - HA ASN 120 3.81 19 1.17 1.49 ++++ ++*++++++++++++ peak 767 Upper H TRP 135 - HH2 TRP 135 4.82 6 0.65 2.15 + + ++ * + peak 372 HH2 TRP 135 - QD PHE 147 Upper H LYS 149 - HB ILE 150 3.29 19 1.12 1.35 ++++++++ +++*+++++++ peak 1845 Upper HG13 ILE 150 - H MET 151 3.57 12 0.91 1.26 + +* ++ + + +++++ peak 1279 VdW CA LEU 15 - CD1 LEU 15 3.00 7 0.10 0.26 + ++ + * + + VdW HA LEU 15 - CD1 LEU 15 2.60 7 0.15 0.43 + +* + + + + VdW HA ASN 19 - O LEU 76 2.30 6 0.16 0.39 + + + + *+ VdW HA ASP 28 - CD PRO 29 2.60 13 0.22 0.31 + ++++ + ++ ++ ++* VdW CG2 ILE 32 - CD1 ILE 32 3.00 15 0.25 0.33 +++++* + ++ +++++ + VdW CG2 ILE 32 - C ILE 32 2.90 11 0.21 0.29 + +++ + *++ +++ VdW HA ASN 33 - O ARG 38 2.30 6 0.11 0.33 ++ + + * + VdW O ASN 33 - CA ASP 37 2.90 7 0.16 0.30 *+ + + + + + VdW O ASN 33 - HA ASP 37 2.30 15 0.26 0.47 ++ +++*+ +++++ +++ VdW CG1 VAL 34 - C VAL 34 2.90 7 0.12 0.33 + + + +* ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 +++++++++++*++++++++ VdW N ILE 42 - CG2 ILE 42 2.85 13 0.21 0.25 ++ ++ +++ + ++++* VdW CG1 ILE 42 - C ILE 42 2.90 19 0.29 0.33 +++++++++ ++++++++*+ VdW HG12 ILE 42 - C ILE 42 2.50 19 0.30 0.39 ++++*++++ ++++++++++ VdW O THR 46 - HD3 PRO 48 2.30 6 0.13 0.36 ++ + + * + VdW CD2 LEU 47 - C LEU 47 3.10 6 0.13 0.50 +*+ ++ + VdW O GLY 49 - HA PRO 65 2.30 8 0.15 0.33 + + + + * +++ VdW HA PHE 50 - O VAL 64 2.30 7 0.13 0.33 *+ + + +++ VdW CG PHE 50 - CG2 ILE 63 3.20 7 0.12 0.37 + ++ * + ++ VdW N GLN 51 - O VAL 64 2.75 7 0.14 0.56 + + + + + *+ VdW H GLN 51 - CG2 ILE 63 2.55 7 0.12 0.45 + + + + +* + VdW N TYR 60 - HD2 PRO 61 2.45 8 0.15 0.46 + + *+ + + ++ VdW H TYR 60 - HD2 PRO 61 1.95 6 0.13 0.35 *+ + + + + VdW CB TYR 60 - CD PRO 61 3.20 15 0.28 0.60 ++++++ ++ ++*+++ + VdW C TYR 60 - H CYS 62 2.45 7 0.16 0.38 + + * ++ + + VdW HB VAL 64 - HD2 PRO 65 2.00 6 0.14 0.58 + + + + *+ VdW CG1 VAL 64 - C VAL 64 2.90 9 0.14 0.33 + + ++ *+ + ++ VdW N HIS 72 - CD2 HIS 72 3.05 11 0.24 0.41 +* + +++++ +++ VdW CG1 VAL 75 - C VAL 75 2.90 7 0.13 0.31 * +++ +++ VdW CG1 VAL 79 - C VAL 79 2.90 12 0.20 0.31 ++ +*+ + + ++ + ++ VdW CD1 LEU 84 - C LEU 84 3.10 9 0.15 0.42 + * ++ +++++ VdW O ASN 86 - HB VAL 90 2.30 8 0.19 0.44 + ++ + * + ++ VdW CG1 VAL 90 - C VAL 90 2.90 12 0.23 0.33 + ++ ++++ ++ * ++ VdW N VAL 100 - O VAL 113 2.75 6 0.10 0.31 +* +++ + VdW CG1 VAL 100 - N GLY 101 3.05 7 0.12 0.34 ++ + + * + + VdW O VAL 100 - O VAL 113 2.60 13 0.25 0.59 + + ++++ * +++ +++ VdW N ILE 102 - CG2 ILE 102 2.85 7 0.12 0.25 ++ * +++ + VdW CG1 ILE 102 - C ILE 102 2.90 11 0.17 0.33 ++ *+++ +++ ++ VdW CG1 ILE 102 - N VAL 103 3.05 6 0.10 0.33 + ++ *++ VdW HG12 ILE 102 - N VAL 103 2.45 7 0.14 0.47 ++ ++ *++ VdW CD1 ILE 102 - C ILE 102 3.10 14 0.35 0.55 ++ +++ ++ +*+ ++++ VdW CD1 ILE 102 - O ILE 102 2.90 6 0.12 0.34 + + ++ * + VdW O ILE 102 - CB MET 111 2.90 8 0.16 0.46 ++ ++ ++ *+ VdW O ILE 102 - HB2 MET 111 2.30 11 0.21 0.51 +++ * + ++++ ++ VdW C VAL 103 - O ARG 104 2.80 6 0.12 0.40 + + *+ + + VdW O VAL 103 - C ARG 104 2.80 14 0.20 0.42 ++ ++ +++ + + *+ +++ VdW O VAL 103 - O ARG 104 2.60 12 0.29 0.91 + +++ *+ + + ++ + + VdW CG2 VAL 113 - C VAL 113 2.90 6 0.15 0.32 + + + * ++ VdW O ASN 120 - CB LYS 121 2.90 6 0.12 0.33 ++++ * + VdW O LYS 136 - N LYS 140 2.75 6 0.15 0.63 + + + * ++ VdW H LEU 138 - CG LEU 138 2.55 10 0.18 0.34 + + + + + *++ ++ VdW H HIS 139 - H LYS 140 1.90 6 0.10 0.29 + *++ + + VdW CG2 ILE 150 - C ILE 150 2.90 8 0.15 0.25 + *+ + + +++ VdW CG2 ILE 150 - N MET 151 3.05 9 0.14 0.31 ++ * + + + +++ Angle PHI VAL 20 -132.00 -112.00 18 10.18 25.87 +++++ + ++++++++*+++ Angle PSI VAL 20 124.00 144.00 15 9.37 19.06 +++ +++++ + *+++++ Angle PHI PHE 21 -129.00 -95.00 16 12.09 27.49 + ++++++++++ ++++* Angle PSI VAL 22 135.00 169.00 9 8.75 25.60 + ++ +++ *++ Angle PHI VAL 31 -76.00 -56.00 14 7.05 12.27 + ++++ ++ +++* +++ Angle PSI ILE 32 -54.00 -34.00 7 5.22 39.88 + ++ + *++ Angle PSI ASN 33 -52.00 -32.00 16 8.91 16.66 +++++ ++ * + +++++++ Angle PHI VAL 34 -81.00 -61.00 11 6.05 15.10 + + + + ++ +++* + Angle PHI MET 35 -78.00 -58.00 14 8.25 18.66 ++++* ++ ++++ ++ + Angle PSI LEU 36 -34.00 10.00 6 2.48 9.36 +* + + + + Angle PHI THR 39 -125.00 -97.00 9 4.57 18.60 + + + + + + *++ Angle PSI THR 39 120.00 150.00 14 9.92 23.74 + ++++*+++ ++ + ++ Angle PSI PRO 40 116.00 150.00 19 10.02 20.43 +++*++++++++++ +++++ Angle PHI ILE 42 -128.00 -98.00 14 7.15 15.26 ++ + +++ *++++ +++ Angle PSI ILE 42 123.00 143.00 6 3.55 9.05 +++ +* + Angle PSI VAL 43 120.00 146.00 8 6.30 37.23 *++ + ++ + + Angle PHI SER 44 -115.00 -77.00 17 12.30 31.31 +++++++++++ ++ +++* Angle PSI SER 44 123.00 143.00 6 4.63 21.16 + + + +* + Angle PSI ALA 45 131.00 157.00 11 8.00 25.91 +++ +++ ++ * ++ Angle PSI LEU 47 94.00 144.00 12 8.19 18.69 +++ *++ ++++ + + Angle PHI PHE 50 -149.00 -103.00 11 6.28 17.13 + ++++ + + +* + + Angle PSI PHE 50 145.00 175.00 8 7.22 23.62 ++*+ + + + + Angle PHI ARG 52 -141.00 -101.00 10 6.37 22.89 ++ * ++ + + + + + Angle PSI ARG 52 118.00 150.00 7 4.31 16.07 + * + + + + + Angle PSI CYS 62 148.00 170.00 8 4.82 23.36 + + * ++++ + Angle PHI ILE 63 -151.00 -129.00 7 4.13 20.90 ++ * ++ + + Angle PSI VAL 71 120.00 142.00 8 5.47 20.28 + ++ + + ++ * Angle PSI LYS 74 146.00 170.00 10 5.23 13.05 + + +* +++ +++ Angle PSI THR 80 159.00 179.00 6 2.89 13.64 + + + + +* Angle PHI ASP 82 -77.00 -57.00 11 5.62 17.03 ++++ +++ ++*+ Angle PSI GLU 85 -52.00 -32.00 15 8.00 18.76 ++ *+++++ +++ + +++ Angle PSI ASN 86 -50.00 -30.00 9 5.68 13.33 *+ + + + + +++ Angle PHI LEU 87 -72.00 -52.00 10 6.82 19.76 + ++++ + + +*+ Angle PSI LEU 87 -51.00 -31.00 11 6.79 17.92 ++ ++++ ++* ++ Angle PHI ASP 88 -73.00 -53.00 14 11.21 23.85 + ++ +++++++ +++* Angle PSI ALA 89 -52.00 -32.00 8 4.09 11.33 +* + + + +++ Angle PHI VAL 90 -77.00 -57.00 7 3.78 9.42 + *++ +++ Angle PHI GLU 96 -157.00 -125.00 8 6.52 35.24 + * + + ++++ Angle PHI ARG 97 -112.00 -88.00 8 3.36 9.33 + *+ + + + ++ Angle PSI VAL 98 146.00 170.00 7 3.88 22.00 + ++ + * + + Angle PHI THR 99 -108.00 -88.00 9 5.52 15.66 + + ++ ++ ++ * Angle PSI THR 99 127.00 151.00 6 4.41 19.69 ++ + ++* Angle PSI VAL 100 149.00 169.00 8 6.05 22.84 * + + + ++++ Angle PHI GLY 101 -140.00 -82.00 9 6.08 19.16 * +++ + + +++ Angle PSI GLY 101 123.00 153.00 13 9.08 24.78 +++++ +++ +++ * + Angle PHI ILE 102 -140.00 -120.00 7 3.51 13.57 +* ++ + + + Angle PSI ILE 102 136.00 160.00 9 6.98 23.56 ++ ++ + * + ++ Angle PHI VAL 103 -130.00 -84.00 7 3.90 14.95 ++++ + + * Angle PSI VAL 103 108.00 152.00 9 10.37 48.03 + + * +++++ + Angle PSI GLU 105 -55.00 -35.00 16 8.88 20.44 +++++++* +++ ++++ + Angle PHI ASP 106 -81.00 -55.00 10 4.81 11.80 +*+ + ++++ ++ Angle PSI SER 108 -45.00 9.00 6 2.83 11.99 + *+ + + + Angle PHI LYS 110 -109.00 -67.00 8 6.79 23.79 + + +* + + + + Angle PSI LYS 110 125.00 147.00 8 3.95 11.17 + +++++ + * Angle PSI MET 111 134.00 160.00 11 5.94 29.71 +++ + ++ + * ++ + Angle PHI ALA 112 -119.00 -87.00 12 10.15 42.44 + +++ + ++++ *+ + Angle PSI ALA 112 118.00 144.00 12 10.23 26.14 + +++++ +++* ++ Angle PSI VAL 113 147.00 173.00 16 8.00 22.70 +++ +++ +*+++ ++ +++ Angle PSI THR 115 123.00 171.00 7 4.59 22.67 + ++ + * + + Angle PHI TYR 116 -125.00 -97.00 7 6.88 29.03 ++ + + ++* Angle PSI MET 117 113.00 151.00 7 5.07 23.92 + ++ + + * + Angle PHI TRP 118 -103.00 -65.00 7 5.85 28.15 + + + + *++ Angle PHI ILE 119 -78.00 -50.00 15 11.56 35.12 ++ +*++ +++++ + +++ Angle PSI ILE 119 -43.00 -21.00 11 8.20 33.39 + + + + + +* ++ ++ Angle PHI ASN 120 -107.00 -79.00 9 7.93 25.12 + + + + +* + ++ Angle PSI PHE 132 -54.00 -34.00 6 4.03 14.04 ++ + + +* Angle PSI GLU 133 -49.00 -29.00 8 6.00 22.77 + + ++ + +* + Angle PHI GLU 134 -77.00 -57.00 6 4.31 16.21 + + + ++ * Angle PSI GLU 134 -50.00 -30.00 7 4.48 14.91 + ++ + + * + Angle PHI TRP 135 -74.00 -54.00 7 3.87 12.86 * + + + + + + Angle PSI TRP 135 -52.00 -32.00 9 7.04 27.97 + +++ ++* + + Angle PHI LYS 136 -72.00 -52.00 9 7.78 26.34 + + + ++* + ++ Angle PSI LYS 136 -49.00 -29.00 18 19.29 51.00 ++ ++++++++ *+++++++ Angle PHI ARG 137 -74.00 -54.00 14 9.36 44.25 + ++++ ++++*++ + + Angle PSI ARG 137 -51.00 -31.00 17 12.28 26.15 + ++ ++ +++++*++++++ Angle PHI LEU 138 -91.00 -71.00 14 12.92 33.79 ++ + + + ++ +*+ ++++ Angle PSI LEU 138 -45.00 -15.00 11 14.05 41.77 + ++ + *++ ++ + + Angle PHI HIS 139 -115.00 -77.00 19 18.07 36.40 ++++++++*++++++++ ++ Angle PSI HIS 139 -37.00 5.00 9 6.86 30.89 + + + +++++ * Angle PSI LYS 140 -53.00 -33.00 8 5.20 18.65 * + + ++ ++ + Angle PHI LYS 141 -75.00 -55.00 7 3.57 12.04 ++ + +*+ + Angle PHI LYS 142 -75.00 -55.00 6 4.49 17.95 + + + *+ + Angle PHI PHE 143 -76.00 -56.00 6 4.04 17.27 ++ ++ + * Angle PSI PHE 143 -53.00 -33.00 8 8.07 51.76 + + + ++* + + Angle PSI ILE 144 -54.00 -34.00 8 11.23 50.83 ++ +* + + + + Angle PHI GLU 145 -72.00 -52.00 7 4.80 20.29 + ++ ++ * + Angle PHI THR 146 -81.00 -61.00 7 6.50 34.47 + +*+ +++ Angle PSI PHE 147 -51.00 -31.00 9 6.63 29.44 ++ + + ++ +*+ Angle PHI LYS 148 -74.00 -54.00 6 3.87 16.34 + + +* ++ Angle PHI LYS 149 -74.00 -54.00 15 9.63 20.65 ++++ + ++*++ +++ + + Angle PSI LYS 149 -49.00 -29.00 7 4.21 14.31 ++ + + + * + Angle PSI MET 151 -48.00 -28.00 11 4.78 9.72 + +++ +*+++ ++ Angle PHI GLU 152 -76.00 -56.00 10 5.31 15.27 * + ++++ ++ ++ Angle PSI GLU 152 -51.00 -31.00 15 8.12 15.15 +++ +++ + +*++++++ 24 violated distance constraints. 94 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 8.56 +/- 1.88 A (6.51..12.93 A) Average heavy atom RMSD to mean : 8.95 +/- 1.87 A (6.80..13.54 A)