Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 65.62 33 0.1139 1.06 59 53.4 0.42 36 3.9578 16.83 2 67.12 38 0.1152 1.02 60 49.8 0.52 32 4.2967 16.09 3 67.68 33 0.1152 0.96 61 52.6 0.39 35 4.3330 28.20 4 70.20 42 0.1193 0.99 62 54.0 0.38 27 3.7666 17.63 5 70.25 34 0.1181 1.08 59 55.5 0.50 39 4.1902 17.08 6 71.02 43 0.1174 1.17 68 54.2 0.56 37 4.1393 15.75 7 71.85 43 0.1205 1.81 66 55.9 0.48 32 3.6340 14.06 8 72.58 38 0.1204 1.89 59 56.2 0.46 32 3.9712 18.67 9 73.09 35 0.1193 1.09 71 55.8 0.55 29 4.3348 20.46 10 73.36 38 0.1197 1.26 78 57.1 0.46 33 4.1059 18.98 11 73.87 36 0.1216 1.94 72 54.0 0.49 35 4.0349 17.71 12 74.38 46 0.1203 1.25 73 58.0 0.56 32 3.9831 15.51 13 74.60 50 0.1248 1.26 58 51.3 0.41 32 3.6825 13.65 14 74.67 38 0.1205 1.92 76 60.2 0.46 35 4.1239 16.82 15 74.87 35 0.1192 1.87 82 57.9 0.51 34 4.3720 20.04 16 74.87 44 0.1232 1.04 60 57.7 0.37 36 4.1310 19.69 17 74.98 41 0.1225 1.31 68 57.2 0.70 28 3.5866 14.82 18 75.17 36 0.1195 1.12 74 60.3 0.50 38 4.4785 19.47 19 76.05 41 0.1206 1.97 78 58.3 0.48 34 4.4141 22.46 20 76.36 32 0.1216 1.82 79 58.3 0.49 34 4.0844 19.07 Ave 72.63 39 0.1196 1.39 68 55.9 0.48 34 4.0810 18.15 +/- 3.00 5 0.0026 0.38 8 2.7 0.07 3 0.2539 3.20 Min 65.62 32 0.1139 0.96 58 49.8 0.37 27 3.5866 13.65 Max 76.36 50 0.1248 1.97 82 60.3 0.70 39 4.4785 28.20 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - QD1 LEU 15 3.11 6 0.45 0.99 ++ * + ++ peak 1380 Upper HA LEU 17 - HD2 HIS 18 3.80 8 0.56 0.74 + ++ + ++* + peak 493 Upper HB3 HIS 18 - H VAL 79 4.25 7 0.49 0.76 ++ *+ ++ + peak 1486 Upper HB3 HIS 18 - HB VAL 79 4.40 7 0.90 1.97 ++ + ++ *+ peak 111 Upper HB3 HIS 18 - QG2 VAL 79 4.01 8 0.37 0.79 ++++++ * + peak 102 Upper HB3 HIS 18 - H SER 81 4.70 10 0.58 0.89 +++ + + ++ + + * peak 490 Upper HD2 HIS 18 - H SER 81 4.21 10 0.56 1.25 +++++ ++ * + + peak 489 Upper HB VAL 20 - HA LEU 76 4.23 20 0.89 1.10 +++++*++++++++++++++ peak 513 Upper QG1 VAL 20 - HA LYS 114 4.43 6 0.51 0.82 +++ + + * peak 867 Upper QG2 VAL 20 - QE TYR 116 3.33 11 0.57 0.91 + + +*+ + +++ ++ peak 520 Upper HB2 PRO 29 - H ASP 30 3.46 19 0.70 0.82 +++++++++++++++* +++ peak 416 Upper H VAL 31 - HG12 ILE 32 4.63 6 0.47 0.78 ++ + + +* peak 1441 Upper QG2 VAL 31 - HB ILE 32 4.66 7 0.39 0.73 + + ++ + * + peak 2668 Upper H ILE 32 - QD2 LEU 36 3.72 6 0.47 0.67 + + ++ * + peak 384 Upper HB ILE 32 - H LEU 36 4.57 8 0.65 0.84 + + + +++ * + peak 175 Upper H MET 35 - HG LEU 36 4.67 12 0.41 1.15 + + ++ + + ++ +++* peak 1020 Upper HG3 MET 35 - QD2 LEU 36 3.37 6 0.51 0.69 +* +++ + peak 198 Upper H THR 39 - HA PRO 40 4.09 20 0.70 0.79 ++++++++*+++++++++++ peak 569 Upper H ILE 42 - QD1 ILE 42 3.33 14 0.71 0.92 + ++++++ ++++ + * + peak 55 Upper HA ALA 45 - QG2 THR 46 4.35 15 0.74 0.97 +++++ ++++++* +++ peak 285 Upper HB3 LEU 47 - H VAL 71 4.49 7 0.42 0.87 ++ ++ * ++ peak 1782 Upper HB3 LEU 47 - HB VAL 71 4.76 7 0.31 0.86 +++ +* + + peak 1522 Upper HG LEU 47 - H PHE 50 4.17 7 0.32 1.17 * + + ++++ peak 1734 Upper QD2 LEU 47 - HA VAL 100 4.10 7 0.56 0.85 +++ *+ ++ peak 2171 Upper QD2 LEU 47 - HB THR 115 3.74 7 0.57 0.87 + *+ + ++ + peak 1525 Upper H PHE 50 - HA PRO 65 4.74 6 0.47 0.69 + + + ++ * peak 370 Upper HB3 PHE 50 - HB ILE 63 5.42 6 0.52 0.83 +* + ++ + peak 2240 Upper QD PHE 50 - HB VAL 71 3.77 7 0.39 0.84 +++ + + + * peak 175 Upper QE PHE 50 - H GLN 51 4.45 10 0.65 0.87 + + *++ ++++ + peak 1168 Upper H LEU 59 - HG LEU 59 3.45 7 0.41 1.06 + + * + +++ peak 113 Upper HG LEU 59 - HE3 TRP 118 4.00 7 0.57 1.26 ++++ + * + peak 456 Upper H ILE 63 - HG13 ILE 63 4.28 7 0.25 0.78 ++*+ + + + peak 982 Upper HA ILE 63 - QG2 VAL 64 4.79 10 0.38 0.66 ++*+ + +++ + + peak 361 Upper QD1 ILE 63 - H VAL 71 4.44 6 0.46 0.69 ++ + * + + peak 1783 Upper QG2 VAL 71 - HD2 HIS 72 3.56 10 0.63 0.81 + +++ +++* ++ peak 421 Upper HB2 LEU 76 - H MET 77 3.87 12 0.45 0.75 + +*++ + ++ + +++ peak 89 Upper HB3 LEU 76 - HA MET 77 3.85 19 0.72 0.89 ++++++++++++ *++++++ peak 529 Upper HA VAL 79 - QD1 LEU 84 4.46 17 0.79 1.31 +++++++++++++*+++ peak 2623 Upper QG2 VAL 79 - H THR 80 3.73 8 0.38 0.69 ++++ *+ + + peak 870 Upper QG2 VAL 79 - H LEU 84 4.13 11 0.39 0.79 ++++++ ++ * + + peak 201 Upper H GLU 85 - HB3 LEU 87 4.00 10 0.58 0.76 ++ + ++ + *+ ++ peak 468 Upper H ASN 86 - QB ALA 89 3.86 15 0.68 0.94 ++ + *++ ++++++++ + peak 310 Upper HA ASN 86 - HB2 LEU 87 5.50 9 0.49 0.75 ++ * + ++++ + peak 2308 Upper HA ASN 86 - HB3 LEU 87 4.77 20 0.69 0.75 +++++++++*++++++++++ peak 638 Upper H ASP 88 - HB VAL 90 4.19 6 0.54 0.76 + ++ +*+ peak 1747 Upper QG2 VAL 98 - QD TYR 116 3.55 10 0.58 0.89 +* + + ++++ ++ peak 93 Upper H GLY 101 - HB ILE 102 5.04 12 0.60 0.77 ++ +++ *++ ++ ++ peak 978 Upper H ILE 102 - HG13 ILE 102 3.68 6 0.58 0.66 ++ ++ *+ peak 575 Upper H VAL 103 - QG2 VAL 103 3.15 20 0.72 0.78 ++++++++++++++++*+++ peak 1117 Upper QG2 VAL 103 - HG2 MET 111 3.63 9 0.54 0.74 + ++ ++ +* + + peak 840 Upper HB2 ARG 104 - H ASP 106 3.66 7 0.60 0.63 ++++ * + + peak 446 Upper HG3 MET 111 - QG2 VAL 113 3.65 10 0.60 0.94 + + + ++* + + + + peak 846 Upper HA PHE 147 - QE PHE 147 3.62 20 0.86 0.97 *+++++++++++++++++++ peak 214 Upper H LYS 149 - HB ILE 150 3.28 20 0.88 0.89 +++++++++++++++*++++ peak 1845 Upper HA MET 151 - HG3 GLU 152 4.25 20 0.67 0.72 +++++++++++++++++*++ peak 1100 VdW N LEU 15 - CD2 LEU 15 3.05 6 0.10 0.32 ++ * + ++ VdW CA LEU 15 - CD1 LEU 15 3.00 6 0.09 0.26 + + + * + + VdW HA LEU 15 - CD1 LEU 15 2.60 7 0.14 0.38 + ++ + + * + VdW CB LEU 15 - H GLN 16 2.55 9 0.12 0.29 + ++ + + +* + + VdW N LEU 17 - CD2 LEU 17 3.05 8 0.12 0.31 + +* ++++ + VdW N HIS 18 - O VAL 79 2.75 8 0.14 0.29 *+++ + + + + VdW ND1 HIS 18 - O ASN 19 2.80 11 0.20 0.40 + ++ +++ +++ +* VdW CD2 HIS 18 - CG1 VAL 79 3.20 7 0.17 0.51 ++ + +* ++ VdW CE1 HIS 18 - CG2 VAL 20 3.20 13 0.22 0.38 *+++ +++ + ++ +++ VdW HD21 ASN 19 - CG1 VAL 113 2.55 7 0.09 0.27 + * ++ + + + VdW CG1 VAL 20 - C VAL 20 2.90 8 0.16 0.29 + + ++ * + + + VdW O VAL 20 - HA VAL 75 2.30 7 0.14 0.33 + + *+ +++ VdW O VAL 20 - N LEU 76 2.75 15 0.23 0.31 *++++++ + +++++ + + VdW O VAL 20 - H LEU 76 1.80 13 0.21 0.30 *+++ ++ ++ ++ ++ + VdW CG1 VAL 22 - C VAL 22 2.90 8 0.13 0.25 + + *++ + + + VdW HA ASP 28 - CD PRO 29 2.60 18 0.27 0.31 ++ *+++ ++++++++++++ VdW O ASP 28 - HG13 ILE 32 2.30 17 0.27 0.40 ++++ ++ +*++++++ +++ VdW CG2 VAL 31 - C VAL 31 2.90 11 0.19 0.32 ++ + +++ +++ + * VdW CG2 VAL 31 - N ILE 32 3.05 12 0.19 0.37 +++ ++ ++ ++* ++ VdW O VAL 31 - CG2 VAL 34 2.90 9 0.13 0.26 ++* + + + + + + VdW CG2 ILE 32 - CD1 ILE 32 3.00 12 0.21 0.30 ++ + + ++++++ + * VdW O ASN 33 - HA ASP 37 2.30 19 0.35 0.52 +*+++++++++++++++++ VdW N VAL 34 - CG1 VAL 34 2.85 8 0.10 0.24 + +* + +++ + VdW H VAL 34 - CG1 VAL 34 2.55 8 0.11 0.35 * ++ + +++ + VdW CG2 VAL 34 - C VAL 34 2.90 8 0.13 0.33 + +* + +++ + VdW N LEU 36 - CD2 LEU 36 3.05 6 0.10 0.40 + ++ + + * VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 ++++++++++*+++++++++ VdW CG2 THR 39 - C THR 39 2.90 9 0.14 0.22 + + +* +++ + + VdW CG2 THR 46 - C THR 46 2.90 20 0.30 0.32 +++++++++++++*++++++ VdW HA LEU 47 - HB ILE 102 2.00 10 0.16 0.34 ++ + +++ +* ++ VdW HB3 LEU 47 - CG2 VAL 71 2.60 6 0.09 0.34 ++ ++ * + VdW HG LEU 47 - O LEU 47 2.30 7 0.13 0.27 +* + ++ + + VdW CD1 LEU 47 - O LEU 47 2.90 7 0.17 0.70 + + + *+++ VdW H GLY 49 - HA GLU 70 1.95 6 0.14 0.32 ++ * + ++ VdW N GLN 51 - O VAL 64 2.75 9 0.19 0.43 + ++ ++++ + * VdW CG LEU 59 - O LEU 59 2.90 6 0.08 0.29 + * ++ ++ VdW CB TYR 60 - HD2 PRO 61 2.60 7 0.15 0.35 * + + ++ ++ VdW CG2 ILE 63 - C ILE 63 2.90 10 0.20 0.33 + ++* + ++ +++ VdW CD1 ILE 63 - CG2 VAL 71 3.20 6 0.11 0.33 *+ ++ + + VdW HA VAL 64 - CD PRO 65 2.60 18 0.24 0.28 ++ ++*+++++++++ ++++ VdW H HIS 72 - CD2 HIS 72 2.55 6 0.17 0.25 ++ +*+ + VdW CG1 VAL 75 - C VAL 75 2.90 7 0.13 0.30 + * ++ + ++ VdW N VAL 79 - CG2 VAL 79 2.85 11 0.13 0.24 ++++++ +* + + + VdW CG1 VAL 79 - C VAL 79 2.90 7 0.08 0.26 *+ + ++ ++ VdW CG1 VAL 79 - O VAL 79 2.90 9 0.12 0.37 ++ + +++ + +* VdW O THR 80 - N LEU 84 2.75 9 0.19 0.27 ++ + + + + ++ * VdW HG LEU 84 - C LEU 84 2.50 7 0.14 0.30 + + *+ + + + VdW O ASN 86 - N VAL 90 2.75 12 0.22 0.35 ++++ ++ + ++* ++ VdW O ASN 86 - HB VAL 90 2.30 7 0.17 0.30 + + * ++ ++ VdW CG1 VAL 90 - C VAL 90 2.90 15 0.24 0.33 ++ +++++++ ++*+ + + VdW N ILE 102 - CG2 ILE 102 2.85 14 0.21 0.24 ++ ++ +++ +*++++ + VdW CG2 ILE 102 - CD1 ILE 102 3.00 9 0.20 0.23 + +++ + + * ++ VdW CG1 ILE 102 - C ILE 102 2.90 20 0.29 0.33 ++++++++++++*+++++++ VdW HG12 ILE 102 - C ILE 102 2.50 17 0.26 0.35 +++++ +++++*++++ ++ VdW HG12 ILE 102 - N VAL 103 2.45 18 0.24 0.40 ++++++ ++++++++*+++ VdW HG3 ARG 104 - H ASN 107 1.95 12 0.17 0.22 ++ +++ * + + + +++ VdW CG2 VAL 113 - C VAL 113 2.90 8 0.11 0.28 *+ +++ + ++ VdW CG TRP 118 - O TRP 118 2.90 10 0.17 0.44 +++ + *+ ++ ++ VdW CD1 TRP 118 - O TRP 118 2.90 8 0.17 0.50 +++ + * ++ + VdW CG2 ILE 119 - C ILE 119 2.90 20 0.32 0.33 +++++++++++++*++++++ VdW CG TRP 135 - C TRP 135 2.90 12 0.19 0.26 + + +++++ + *+++ VdW HA ILE 144 - CD1 ILE 144 2.60 11 0.17 0.29 ++ ++++ + ++ +* VdW CG2 ILE 144 - C ILE 144 2.90 20 0.31 0.33 ++++++++*+++++++++++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.32 0.33 ++++*+++++++++++++++ VdW N GLU 152 - HG2 GLU 152 2.45 10 0.11 0.22 + ++ + ++* + ++ Angle PHI HIS 18 -140.00 -116.00 12 6.19 11.24 ++ +*+ ++ +++ ++ Angle PSI HIS 18 139.00 159.00 14 8.28 14.37 +++++*+ ++ ++ +++ Angle PHI VAL 31 -76.00 -56.00 19 9.62 14.78 ++*+++++++++++++ +++ Angle PHI VAL 34 -81.00 -61.00 19 13.22 18.67 +++++++*+ ++++++++++ Angle PHI MET 35 -78.00 -58.00 8 3.15 6.66 + + ++ + ++* Angle PSI MET 35 -35.00 -15.00 19 8.06 14.72 ++++++++++*++++++++ Angle PHI THR 39 -125.00 -97.00 12 4.64 7.75 +++ *+ + ++ + +++ Angle PSI THR 39 120.00 150.00 20 12.62 19.69 +++++++++++++++*++++ Angle PSI PRO 40 116.00 150.00 20 7.35 9.20 +++++++*++++++++++++ Angle PHI SER 44 -115.00 -77.00 18 8.15 13.60 ++++ ++ *+++++++++++ Angle PSI LEU 47 94.00 144.00 18 6.92 9.38 ++++++++++ +++++*++ Angle PSI PRO 48 133.00 151.00 12 8.47 20.04 ++++ +++ * ++++ Angle PSI CYS 62 148.00 170.00 15 8.68 18.98 ++++ + + *+ ++++ +++ Angle PHI ILE 63 -151.00 -129.00 11 6.41 14.28 ++ + + + + ++* ++ Angle PSI VAL 64 143.00 169.00 10 5.20 11.58 + *+ + +++ + ++ Angle PSI VAL 71 120.00 142.00 8 4.76 8.23 + ++ ++ * ++ Angle PSI HIS 72 117.00 165.00 6 3.34 6.97 + + * + + + Angle PSI THR 80 159.00 179.00 11 5.22 10.03 +++ *+++ + + + + Angle PHI SER 81 -70.00 -50.00 13 5.41 10.89 ++++++ ++ * ++ + + Angle PSI GLU 83 -49.00 -29.00 6 3.17 7.18 *++ + + + Angle PSI ASN 86 -49.00 -29.00 9 4.12 9.95 +++ + + +* ++ Angle PHI ASP 88 -73.00 -53.00 16 7.48 12.99 +++ +++++ ++++ ++*+ Angle PSI GLU 105 -55.00 -35.00 20 7.34 9.19 ++++++++++*+++++++++ Angle PHI LYS 110 -109.00 -67.00 19 8.92 12.84 *+++++++++++++++ +++ Angle PSI ALA 112 118.00 144.00 19 11.71 17.63 +++*++++++++++++++ + Angle PSI MET 117 113.00 151.00 8 4.24 9.57 ++* + ++ + + Angle PSI TRP 118 113.00 153.00 6 3.22 14.42 + + * + + + Angle PHI ILE 119 -78.00 -50.00 17 11.54 28.20 ++*+++ ++++++++ +++ Angle PSI ILE 119 -43.00 -21.00 8 4.69 13.66 + ++ *+ + ++ Angle PHI ASN 120 -107.00 -79.00 15 8.24 20.46 ++ +++ *+++ +++ +++ Angle PSI LYS 136 -49.00 -29.00 6 3.31 9.18 + + + * + + Angle PHI HIS 139 -115.00 -77.00 6 2.51 8.48 + * + +++ Angle PSI HIS 139 -37.00 5.00 9 3.98 11.51 + * +++ ++ + + Angle PHI LYS 141 -75.00 -55.00 16 9.43 16.22 + ++ +++ ++++*+++++ Angle PSI LYS 141 -50.00 -30.00 7 2.78 8.45 +* ++ ++ + Angle PSI LYS 142 -49.00 -29.00 10 5.68 12.78 + ++ +*+++ ++ Angle PSI ILE 144 -54.00 -34.00 15 6.14 8.95 ++ ++*+ +++++++++ Angle PHI LYS 149 -74.00 -54.00 20 8.82 10.36 *+++++++++++++++++++ Angle PSI GLU 152 -51.00 -31.00 20 6.48 8.05 +++*++++++++++++++++ Angle PHI CYS 153 -71.00 -51.00 15 5.82 8.39 + + +++++++++ + + *+ 55 violated distance constraints. 40 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 10.80 +/- 3.33 A (5.97..16.21 A) Average heavy atom RMSD to mean : 10.97 +/- 3.41 A (6.10..16.77 A)