Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 70.80 40 0.1195 1.16 68 52.3 0.52 43 5.0368 23.45 2 71.07 37 0.1191 1.13 66 56.2 0.61 39 4.5148 20.43 3 73.98 42 0.1244 1.17 65 54.3 0.53 34 4.5789 19.39 4 76.43 43 0.1239 1.15 72 55.9 0.62 42 5.0793 21.87 5 76.74 40 0.1264 1.57 65 56.8 0.56 41 4.5918 19.39 6 77.49 39 0.1227 1.17 75 58.9 0.56 42 5.1080 22.76 7 77.75 36 0.1266 1.38 67 58.6 0.41 44 4.9998 18.76 8 77.96 40 0.1247 1.10 69 58.6 0.62 41 4.8835 20.76 9 79.98 40 0.1296 1.59 73 59.0 0.57 39 4.4371 20.32 10 80.14 42 0.1269 1.23 71 59.7 0.68 42 4.9349 21.91 11 80.91 40 0.1291 1.53 68 56.9 0.61 48 5.2008 18.45 12 81.31 45 0.1274 1.10 82 60.4 0.72 37 4.8479 21.35 13 81.87 45 0.1294 1.05 76 61.5 0.66 36 3.9893 16.58 14 81.94 40 0.1289 1.25 82 60.3 0.60 37 4.7218 19.14 15 82.09 43 0.1254 1.31 83 64.7 0.62 42 5.4127 21.66 16 83.02 46 0.1315 1.11 80 60.3 0.63 38 4.6098 22.35 17 83.44 42 0.1273 1.15 90 63.9 0.63 37 5.0201 25.72 18 84.42 45 0.1277 1.09 87 62.4 0.59 39 5.2787 21.71 19 84.92 54 0.1318 1.10 82 63.7 0.54 44 4.8749 20.94 20 84.92 41 0.1296 1.08 82 62.9 0.66 41 5.1789 24.63 Ave 79.56 42 0.1266 1.22 75 59.4 0.60 40 4.8650 21.08 +/- 4.12 4 0.0034 0.16 8 3.2 0.07 3 0.3301 2.12 Min 70.80 36 0.1191 1.05 65 52.3 0.41 34 3.9893 16.58 Max 84.92 54 0.1318 1.59 90 64.7 0.72 48 5.4127 25.72 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.38 6 0.32 0.82 + + + * ++ peak 222 Upper HA GLN 16 - HB3 LEU 17 3.73 15 0.70 0.96 ++++ + +++++*+ +++ peak 58 Upper HB2 ASN 19 - QG2 VAL 20 3.78 20 0.85 0.96 ++++++++*+++++++++++ peak 123 Upper H PHE 21 - QD1 ILE 102 5.12 12 0.63 0.81 +++ +++ ++*+ + + peak 2350 Upper HB2 PHE 21 - H TYR 23 4.73 20 0.93 1.18 ++++++*+++++++++++++ peak 1790 Upper HA PHE 26 - QE PHE 26 3.16 20 0.93 1.23 +++++++++*++++++++++ peak 273 Upper HA ASP 28 - HB2 PRO 29 4.42 7 0.57 0.76 + + + * ++ + peak 1587 Upper HB2 PRO 29 - H ASP 30 3.46 12 0.61 0.76 ++++ + ++ +++ * + peak 416 Upper H VAL 31 - HB ILE 32 4.09 10 0.59 0.83 ++ + +++ * +++ peak 1443 Upper H ILE 32 - QD2 LEU 36 3.72 6 0.51 0.84 + + + * ++ peak 384 Upper HB ILE 32 - H LEU 36 4.61 13 0.70 1.09 + ++ + ++++++ *++ peak 175 Upper H MET 35 - HG LEU 36 4.67 9 0.49 1.15 +++ + ++ + + * peak 1020 Upper H THR 39 - HA PRO 40 4.09 20 0.79 1.08 ++++++++++++++++++*+ peak 569 Upper HB3 GLU 41 - H ILE 42 3.40 20 0.96 1.08 ++++++++++*+++++++++ peak 54 Upper HA ALA 45 - QG2 THR 46 4.39 16 0.85 1.08 +++++ + +++++++++ * peak 285 Upper HB2 LEU 47 - HB VAL 71 4.43 6 0.44 1.11 ++ + * ++ peak 2440 Upper HG LEU 47 - H PHE 50 4.17 10 0.52 1.17 + * + + ++ ++++ peak 1734 Upper QD1 LEU 47 - H PHE 50 4.38 9 0.38 0.91 +++ + *++ + + peak 1730 Upper QD2 LEU 47 - HB THR 115 3.78 13 0.68 1.12 + ++ ++ + +*+++++ peak 1525 Upper HB3 PHE 50 - HB ILE 63 5.47 11 0.62 0.80 ++++ ++ + * +++ peak 2240 Upper QD PHE 50 - HB3 GLN 51 3.64 20 0.85 0.98 +++++++++++++++*++++ peak 172 Upper QD PHE 50 - HB VAL 71 3.77 8 0.52 0.93 + ++ + + * ++ peak 175 Upper QE PHE 50 - HG12 ILE 63 4.47 17 0.82 1.25 +++++ +++++ *++++++ peak 252 Upper HA GLN 51 - QE PHE 53 4.53 8 0.48 0.92 ++ ++ *+ ++ peak 679 Upper HB3 GLN 51 - H ARG 52 3.66 12 0.63 0.82 ++ +++*+++ ++ + peak 53 Upper HB3 ARG 52 - HA PHE 53 3.52 20 0.77 0.99 ++++++++*+++++++++++ peak 1800 Upper H PHE 53 - H VAL 64 4.56 16 0.69 0.90 ++*++++++++ +++++ peak 1477 Upper H LEU 59 - HG LEU 59 3.45 9 0.40 0.98 + + ++ *++++ peak 113 Upper HB3 LEU 59 - H CYS 62 4.72 11 0.62 1.10 + + +++ ++*+ + + peak 926 Upper HG LEU 59 - HE3 TRP 118 3.99 6 0.47 1.17 *++ + + + peak 456 Upper HB VAL 64 - HB2 SER 66 3.90 13 0.63 0.91 *+++++ ++ + ++ ++ peak 1390 Upper QG2 VAL 64 - HB2 PRO 65 4.44 17 0.70 0.90 +++++++++++ +*++++ peak 1758 Upper QG2 VAL 71 - HD2 HIS 72 3.55 17 0.75 0.87 ++++++ + *++++++++ + peak 421 Upper HB2 LEU 76 - H MET 77 3.87 16 0.64 0.75 ++++++ +++++ * ++++ peak 89 Upper HB3 ASP 82 - H LEU 84 3.72 20 0.75 0.85 +++++++++++++*++++++ peak 199 Upper HA LEU 87 - HB VAL 90 4.03 16 0.60 0.76 ++ + +++++*+++++++ peak 2548 Upper H VAL 100 - QG1 VAL 113 4.01 7 0.39 0.99 + ++++ * + peak 844 Upper H GLY 101 - HB ILE 102 5.05 7 0.61 1.00 + + +* + + + peak 978 Upper H ILE 102 - HG13 ILE 102 3.68 10 0.66 0.91 + + + + ++ +*++ peak 575 Upper H VAL 103 - QG2 VAL 103 3.15 19 0.69 0.83 +++++++++++++++ +++* peak 1117 Upper H VAL 103 - HD3 ARG 104 4.70 10 0.66 0.97 + + +++ ++ ++* peak 1973 Upper HD3 ARG 104 - H ASN 107 4.44 11 0.42 0.96 +++ ++ +++ + +* peak 432 Upper HA TRP 135 - HB2 LEU 138 5.44 6 0.42 1.04 ++ + + * + peak 1026 Upper HA LEU 138 - QD1 LEU 138 3.08 6 0.30 1.03 + + * + + + peak 1366 Upper QD1 LEU 138 - HD2 HIS 139 3.62 8 0.38 0.76 + ++ + + * + + peak 483 Upper H HIS 139 - HA LYS 140 3.83 6 0.52 0.76 + + + +* + peak 542 Upper HD2 HIS 139 - HA LYS 140 3.41 11 0.57 0.85 ++ ++ + * ++ +++ peak 481 Upper HA MET 151 - HG3 GLU 152 4.29 18 0.72 0.79 +++++ +++++++*+++++ peak 1100 VdW N HIS 18 - CD2 HIS 18 3.05 14 0.24 0.39 + +++++++++ * +++ VdW HA ASP 28 - CD PRO 29 2.60 14 0.23 0.31 +++ + +++ + *+++++ VdW O ASP 28 - HG13 ILE 32 2.30 9 0.17 0.37 ++ + *++ + + + VdW N VAL 31 - CG2 VAL 31 2.85 6 0.11 0.24 + *+ + + + VdW H VAL 31 - CG2 VAL 31 2.55 8 0.13 0.35 + *+ + + +++ VdW O VAL 31 - N MET 35 2.75 7 0.15 0.29 ++ + +* + + VdW CG2 ILE 32 - CD1 ILE 32 3.00 20 0.27 0.32 +++++++++*++++++++++ VdW CG2 ILE 32 - CD2 LEU 36 3.20 7 0.10 0.30 + ++ + * ++ VdW HA ASN 33 - O ARG 38 2.30 9 0.19 0.35 ++ +* + ++++ VdW O ASN 33 - HA ASP 37 2.30 19 0.36 0.53 ++++++++ ++++++*++++ VdW N LEU 36 - CD2 LEU 36 3.05 7 0.12 0.42 +* ++ + + + VdW O LEU 36 - C ASP 37 2.80 6 0.13 0.27 ++ + * + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW CG2 THR 39 - C THR 39 2.90 17 0.23 0.31 ++++++ + ++*++++++ + VdW CG1 ILE 42 - C ILE 42 2.90 11 0.18 0.30 ++ +++* + ++ ++ VdW HG12 ILE 42 - C ILE 42 2.50 10 0.13 0.32 ++ ++* + ++ ++ VdW CG2 THR 46 - C THR 46 2.90 12 0.19 0.32 *++ ++ ++ + + + ++ VdW CG LEU 47 - O LEU 47 2.90 11 0.18 0.32 +++ ++++ *+ + + VdW HG LEU 47 - O LEU 47 2.30 10 0.15 0.34 +++ + +*+ + + + VdW CD1 LEU 47 - O LEU 47 2.90 10 0.30 0.72 + + + * ++ ++++ VdW CD1 LEU 47 - HB2 PHE 50 2.60 7 0.15 0.47 * + + ++ + + VdW HD13 LEU 47 - O LEU 47 2.30 8 0.13 0.44 + + + + *+++ VdW CD2 LEU 47 - C LEU 47 3.10 7 0.10 0.38 + + * ++ + + VdW CG PHE 50 - CG2 ILE 63 3.20 11 0.18 0.26 ++ +++*++ + ++ VdW HD1 PHE 50 - O VAL 64 2.30 8 0.11 0.33 + + + + ++* + VdW CE1 PHE 50 - CG2 THR 115 3.20 7 0.11 0.31 ++++ + * + VdW HD2 PHE 50 - C VAL 64 2.50 7 0.13 0.33 * + ++ + + + VdW HD2 PHE 50 - O VAL 64 2.30 11 0.16 0.35 + + + ++* + +++ + VdW O PHE 50 - N GLU 70 2.75 10 0.24 0.50 +++ +++ + *++ VdW N GLN 51 - O VAL 64 2.75 11 0.22 0.42 + ++ + ++*++ + + VdW O GLN 51 - HA ILE 63 2.30 20 0.38 0.47 ++++++++++*+++++++++ VdW HZ PHE 53 - CG1 VAL 64 2.60 10 0.19 0.34 + *+++ + + +++ VdW CB TYR 60 - CD PRO 61 3.20 11 0.22 0.57 ++++ *+ +++++ VdW CB TYR 60 - HD2 PRO 61 2.60 15 0.27 0.56 ++++* +++ +++++++ VdW HB3 TYR 60 - HD2 PRO 61 2.00 9 0.19 0.42 + ++ + + *++ + VdW HA ILE 63 - CD1 ILE 63 2.60 9 0.19 0.30 + + + +* +++ + VdW CG2 ILE 63 - C ILE 63 2.90 13 0.21 0.25 ++++++++ ++ * ++ VdW N HIS 72 - CD2 HIS 72 3.05 20 0.34 0.37 +++++++*++++++++++++ VdW CG1 VAL 79 - C VAL 79 2.90 19 0.23 0.29 ++++++++++++ *++++++ VdW O LEU 87 - CG2 VAL 90 2.90 8 0.14 0.26 ++ + ++ + * + VdW HA ARG 97 - O THR 115 2.30 6 0.15 0.40 + + * ++ + VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.27 0.31 ++++++++++++++++*+++ VdW CG1 ILE 102 - C ILE 102 2.90 17 0.25 0.33 +++*+ ++++++++++ + + VdW HG12 ILE 102 - C ILE 102 2.50 19 0.32 0.50 +++++ +++++++++++*++ VdW HG12 ILE 102 - N VAL 103 2.45 7 0.19 0.41 ++ + ++ + * VdW N ARG 104 - CD ARG 104 3.05 12 0.19 0.30 ++ +*+++ ++ +++ VdW N ARG 104 - HD2 ARG 104 2.45 10 0.19 0.49 ++ +*+++ ++ + VdW H ARG 104 - CG ARG 104 2.55 8 0.16 0.37 ++ ++ ++ + * VdW CG2 VAL 113 - C VAL 113 2.90 11 0.14 0.25 +++ +++ ++ *+ + VdW CG2 THR 115 - C THR 115 2.90 20 0.30 0.32 +++++++++++++++++++* VdW CG TRP 118 - C TRP 118 2.90 11 0.17 0.26 + ++ + ++ +*+ ++ VdW CD1 TRP 118 - C TRP 118 3.10 13 0.24 0.52 ++ ++ *+++ +++ ++ VdW O ASN 120 - CB LYS 121 2.90 6 0.15 0.31 ++ + + * + VdW CG LYS 121 - C LYS 121 2.90 7 0.08 0.22 * + + ++ ++ VdW C TRP 135 - N ARG 137 2.95 7 0.09 0.28 +*+ + + + + VdW C TRP 135 - H ARG 137 2.45 7 0.10 0.29 +*+ + + + + VdW O TRP 135 - N ARG 137 2.75 7 0.11 0.35 *++ + + + + VdW O TRP 135 - CG LEU 138 2.90 14 0.25 0.46 ++++ +++ + *+ +++ + VdW O TRP 135 - HG LEU 138 2.30 14 0.29 0.66 ++++ +++ + *+ +++ + VdW O TRP 135 - CD1 LEU 138 2.90 8 0.18 0.53 ++* + + ++ + VdW O LYS 136 - N LYS 140 2.75 11 0.24 0.51 + + +++ + ++ +*+ VdW CG ARG 137 - C ARG 137 2.90 8 0.13 0.24 ++++ + ++ * VdW HG2 ARG 137 - C ARG 137 2.50 10 0.15 0.35 +*+++ +++++ VdW H LEU 138 - CG LEU 138 2.55 12 0.21 0.35 * + +++ + ++ +++ + VdW H LEU 138 - CD2 LEU 138 2.55 7 0.10 0.28 + ++ * + ++ VdW N HIS 139 - CD2 HIS 139 3.05 8 0.12 0.23 + ++ + + * ++ VdW H HIS 139 - CD2 HIS 139 2.55 10 0.15 0.29 ++ +*++ + + ++ VdW CG2 ILE 144 - C ILE 144 2.90 11 0.22 0.33 + ++ ++++ + + + * VdW HG2 GLU 145 - C GLU 145 2.50 8 0.13 0.38 + + + * + +++ Angle PHI VAL 20 -132.00 -112.00 17 7.81 16.61 ++ ++ ++++++++*++ ++ Angle PHI PHE 21 -129.00 -95.00 18 8.73 14.79 ++++++ +++*++++++ ++ Angle PSI VAL 22 135.00 169.00 15 6.98 13.30 *++++++++ +++ + ++ Angle PHI VAL 31 -76.00 -56.00 9 3.38 6.95 + +++ + ++ * + Angle PHI VAL 34 -81.00 -61.00 19 11.88 20.50 +++++ +++++++++++*++ Angle PSI VAL 34 -51.00 -31.00 12 5.50 10.95 + ++++ +*+ +++ + Angle PSI MET 35 -35.00 -15.00 9 5.55 11.49 + ++ *+ ++ ++ Angle PHI THR 39 -125.00 -97.00 13 5.84 16.91 + +++ +*+ ++++ + + Angle PSI THR 39 120.00 150.00 7 3.99 15.35 + + * +++ + Angle PSI PRO 40 116.00 150.00 20 11.95 19.67 +++++++++++*++++++++ Angle PHI ILE 42 -128.00 -98.00 20 9.17 11.07 ++++++*+++++++++++++ Angle PSI VAL 43 120.00 146.00 13 5.26 8.76 +++ ++*++ ++ +++ Angle PHI SER 44 -115.00 -77.00 20 9.67 12.19 +++++++++*++++++++++ Angle PSI SER 44 123.00 143.00 12 5.37 12.29 ++++++* +++ + + Angle PSI LEU 47 94.00 144.00 20 11.07 18.25 ++++++++++++++*+++++ Angle PSI PRO 48 136.00 156.00 7 4.44 14.67 + + + ++*+ Angle PHI GLN 51 -165.00 -141.00 7 3.88 9.19 * ++ ++ + + Angle PSI GLN 51 141.00 167.00 6 2.33 14.73 + +* + + + Angle PHI CYS 62 -151.00 -119.00 8 3.89 11.83 + ++ + +++ * Angle PSI CYS 62 148.00 170.00 14 7.27 15.43 + ++++ +++ +*+ +++ Angle PHI ILE 63 -151.00 -129.00 20 12.78 20.76 +++++++*++++++++++++ Angle PSI ILE 63 146.00 170.00 19 8.90 13.36 +++++++++++ +++++*++ Angle PHI VAL 71 -144.00 -114.00 9 4.66 8.13 ++ +++ + + *+ Angle PSI ASP 82 -52.00 -32.00 20 6.80 8.00 +++*++++++++++++++++ Angle PSI GLU 83 -49.00 -29.00 14 6.02 8.74 ++*+ ++ +++ + + + ++ Angle PHI ASP 88 -73.00 -53.00 18 8.94 15.32 +++++*+++++++ +++ ++ Angle PHI THR 99 -108.00 -88.00 9 4.40 7.75 * + +++ ++ + + Angle PSI VAL 103 108.00 152.00 6 1.95 6.61 *+ ++ ++ Angle PHI GLU 105 -69.00 -49.00 7 6.88 25.72 +++ + + *+ Angle PSI GLU 105 -55.00 -35.00 15 6.63 12.44 +++++++++ ++++* + Angle PHI ASP 106 -81.00 -55.00 7 3.35 9.43 ++ ++ ++ * Angle PHI SER 108 -88.00 -50.00 6 3.57 11.14 +++ + *+ Angle PSI SER 108 -45.00 9.00 7 5.48 21.71 +++ + + +* Angle PSI ALA 112 118.00 144.00 8 4.27 7.61 ++ +* + ++ + Angle PHI TYR 116 -125.00 -97.00 10 5.12 9.79 ++ + *++ +++ + Angle PHI ILE 119 -78.00 -50.00 17 13.21 22.76 ++++ *++++++ +++ +++ Angle PSI ILE 119 -43.00 -21.00 17 16.94 24.63 ++++ +++++++ +++ ++* Angle PHI ASN 120 -107.00 -79.00 17 12.76 21.50 ++++ +++++++ +++ ++* Angle PSI ASN 120 -9.00 11.00 10 3.98 11.38 ++ ++ + ++* ++ Angle PSI PHE 132 -54.00 -34.00 9 4.91 12.83 + + +* ++ +++ Angle PHI GLU 133 -73.00 -53.00 8 4.46 17.57 + ++ +++ +* Angle PHI GLU 134 -77.00 -57.00 6 3.26 8.11 *++ + + + Angle PHI TRP 135 -74.00 -54.00 12 6.50 16.87 *+++++ ++ ++ ++ Angle PSI TRP 135 -52.00 -32.00 12 7.63 17.22 + ++*+++ ++ ++ + Angle PHI LYS 136 -72.00 -52.00 15 11.05 21.87 +++* ++ + ++++++++ Angle PSI LYS 136 -49.00 -29.00 17 7.97 13.69 +++++++++ +++*++ ++ Angle PSI ARG 137 -51.00 -31.00 13 7.59 12.43 +++ ++ + +++ *+ ++ Angle PHI LEU 138 -91.00 -71.00 19 9.95 18.03 ++*++++++++ ++++++++ Angle PHI HIS 139 -115.00 -77.00 20 9.06 15.07 ++++++++++++++*+++++ Angle PSI HIS 139 -37.00 5.00 10 4.16 9.46 + + +++ + + +*+ Angle PHI LYS 148 -74.00 -54.00 14 6.48 17.04 + +* ++ ++ + ++++++ Angle PSI GLU 152 -51.00 -31.00 16 7.00 10.92 +++++ + +*+ +++++++ Angle PHI CYS 153 -71.00 -51.00 14 5.37 7.90 + ++++ +*+ ++ ++++ 48 violated distance constraints. 53 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.34 +/- 2.58 A (4.17..12.68 A) Average heavy atom RMSD to mean : 7.58 +/- 2.56 A (4.47..12.84 A)