Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 69.90 39 0.1224 1.46 46 45.2 0.37 33 3.7237 14.81 2 70.66 39 0.1215 1.15 57 50.3 0.42 29 3.4389 14.67 3 73.86 36 0.1194 1.47 75 58.8 0.59 37 3.9040 15.07 4 76.32 39 0.1237 1.40 61 54.8 0.47 31 4.1157 26.79 5 77.15 38 0.1219 1.50 74 58.5 0.59 34 3.7636 14.79 6 77.76 39 0.1245 1.29 60 55.4 0.59 39 3.9917 16.34 7 78.87 40 0.1241 1.32 71 54.9 0.67 32 3.6836 14.54 8 78.95 36 0.1282 1.57 64 51.4 0.59 32 3.8076 15.87 9 79.78 36 0.1233 1.48 84 59.6 0.57 32 3.9500 14.44 10 79.94 36 0.1263 2.38 61 53.0 0.58 32 4.6767 30.83 11 80.77 38 0.1209 1.35 63 53.0 0.92 41 6.2551 51.61 12 81.54 41 0.1273 1.66 67 54.1 0.70 36 3.9808 20.98 13 81.62 46 0.1313 1.98 58 53.6 0.48 31 3.8592 12.65 14 81.64 46 0.1281 1.21 70 53.2 0.62 35 3.9174 14.26 15 81.65 49 0.1312 1.76 55 50.6 0.74 30 3.6376 13.93 16 82.74 37 0.1287 1.62 67 57.8 0.60 34 4.0539 14.61 17 83.35 41 0.1288 1.32 68 53.7 0.77 33 4.1119 20.39 18 83.57 40 0.1300 1.86 68 55.3 0.59 32 3.6227 13.01 19 83.84 42 0.1303 1.44 72 55.2 0.59 33 4.0314 16.22 20 84.46 40 0.1302 1.80 74 58.9 0.52 35 4.2889 24.18 Ave 79.42 40 0.1261 1.55 66 54.4 0.60 34 4.0407 19.00 +/- 4.04 3 0.0037 0.29 8 3.4 0.12 3 0.5710 8.87 Min 69.90 36 0.1194 1.15 46 45.2 0.37 29 3.4389 12.65 Max 84.46 49 0.1313 2.38 84 59.6 0.92 41 6.2551 51.61 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HG LEU 15 - HA GLN 16 3.70 14 0.68 1.24 + + ++++++++ + + *+ peak 58 Upper HG3 GLN 16 - H LEU 17 3.91 10 0.57 0.74 +* ++ + ++ + ++ peak 164 Upper HA HIS 18 - HE1 HIS 18 4.19 6 0.65 1.98 + + + *+ + peak 706 Upper HE1 HIS 18 - HD22 ASN 19 5.36 17 0.67 0.87 + ++++++++ + *++++++ peak 1715 Upper HB2 ASN 19 - QG2 VAL 20 3.75 20 0.83 0.89 +++++++++++++++*++++ peak 123 Upper HB VAL 20 - HA LEU 76 4.22 20 0.78 1.02 +++++++++++++++*++++ peak 513 Upper QG1 VAL 20 - HB VAL 113 3.53 10 0.84 1.86 + +++ + ++ *++ peak 857 Upper QD PHE 21 - QG2 VAL 75 3.58 7 0.31 0.83 ++ * + ++ + peak 504 Upper HB2 PRO 29 - H ASP 30 3.46 20 0.79 0.83 +++++++++++++++*++++ peak 416 Upper H ILE 42 - QD1 ILE 42 3.33 16 0.78 0.94 ++ ++++ ++ +*+ +++++ peak 55 Upper H VAL 43 - QB ALA 45 4.65 7 0.55 0.72 +* ++ + + + peak 1407 Upper HA ALA 45 - QG2 THR 46 4.35 8 0.49 1.10 + + + + * ++ + peak 285 Upper HG LEU 47 - H PHE 50 4.17 8 0.61 1.48 ++*+ + + ++ peak 1734 Upper QD2 LEU 47 - HA VAL 100 4.09 9 0.59 0.93 + + +++ + * + + peak 2171 Upper H PHE 50 - HA PRO 65 4.73 6 0.53 0.86 + *+++ + peak 370 Upper H PHE 50 - HA2 GLY 69 4.62 9 0.48 1.01 ++ *++ ++ + + peak 1908 Upper QD PHE 50 - HB3 GLN 51 3.65 20 0.91 1.14 ++++++++++++++*+++++ peak 172 Upper QD PHE 50 - HB VAL 71 3.77 7 0.52 0.76 + ++++ *+ peak 175 Upper QE PHE 50 - H GLN 51 4.45 13 0.62 0.81 + ++ +++ + ++* + ++ peak 1168 Upper HB3 GLN 51 - H ARG 52 3.66 6 0.53 0.68 + ++ + +* peak 53 Upper HG LEU 59 - HE3 TRP 118 4.00 12 0.69 1.18 ++++ + * + + + ++ + peak 456 Upper HB VAL 64 - HB2 SER 66 3.87 15 0.76 1.16 ++*+ +++ ++ ++ ++++ peak 1390 Upper QG2 VAL 64 - HB2 PRO 65 4.39 12 0.51 0.95 + ++ ++ ++ + +++* peak 1758 Upper H GLY 69 - H GLU 70 3.82 11 0.37 0.81 ++ +++ +++++ * peak 638 Upper QG2 VAL 71 - HD2 HIS 72 3.56 17 0.77 0.88 ++ +++++ *+++++ ++++ peak 421 Upper HB2 LEU 76 - H MET 77 3.87 15 0.58 0.75 ++++ ++ + +*+++ + ++ peak 89 Upper HB3 ASP 82 - H LEU 84 3.72 20 0.76 0.97 ++++*+++++++++++++++ peak 199 Upper H GLU 85 - HB3 LEU 87 4.00 10 0.60 0.80 + + +++* ++++ peak 468 Upper HA ASN 86 - HB3 LEU 87 4.77 20 0.75 0.89 +++++++++++++*++++++ peak 638 Upper HA VAL 98 - QG2 THR 99 3.97 20 0.95 1.43 ++++++++++++++++++*+ peak 2605 Upper HA VAL 100 - H ILE 102 4.09 20 0.76 0.90 ++++++++++*+++++++++ peak 569 Upper H GLY 101 - HB ILE 102 5.04 14 0.63 0.89 +++ ++ ++++++++ * peak 978 Upper HB ILE 102 - QG2 VAL 103 3.74 20 1.17 2.38 +++++++++*++++++++++ peak 725 Upper HA VAL 103 - HB3 LYS 110 4.39 9 0.62 1.48 + + + + +++ +* peak 745 Upper QG2 VAL 103 - H SER 108 3.76 7 0.58 1.44 + + + +++ * peak 609 Upper QG2 VAL 103 - H MET 111 3.25 13 0.69 1.35 ++++ +++ *+ ++++ peak 262 Upper QG2 VAL 103 - HG2 MET 111 3.63 8 0.53 0.77 ++ + ++ + + * peak 840 Upper HB2 ARG 104 - H ASP 106 3.66 11 0.59 0.89 +++ +++*++ + + peak 446 Upper HD3 ARG 104 - H GLU 109 3.83 8 0.49 1.23 +++ +*++ + peak 246 Upper HB2 ASN 107 - HG2 GLU 109 5.34 6 0.53 1.46 *+ + + ++ peak 778 Upper H GLU 109 - HB3 GLU 109 2.96 7 0.41 0.70 + +++ + * + peak 245 Upper QG1 VAL 113 - H THR 115 3.29 10 0.73 1.40 ++ + ++ + * +++ peak 543 Upper H LYS 121 - QB ALA 122 4.02 7 0.56 0.75 ++ + + +* + peak 1227 Upper H LYS 149 - HB ILE 150 3.28 20 0.88 0.90 +++++*++++++++++++++ peak 1845 Upper HA MET 151 - HG3 GLU 152 4.25 18 0.64 0.69 +++++ +++++++++*+++ peak 1100 VdW N LEU 15 - CD2 LEU 15 3.05 6 0.12 0.41 ++ + * + + VdW CB LEU 15 - H GLN 16 2.55 6 0.10 0.39 + + +* + + VdW CD2 LEU 15 - C LEU 15 3.10 13 0.25 0.41 + + +++ ++++ * + ++ VdW N LEU 17 - CD2 LEU 17 3.05 9 0.17 0.56 ++ + + ++ + * + VdW CA LEU 17 - CD2 LEU 17 3.00 7 0.12 0.26 + + *+ ++ + VdW CB LEU 17 - H HIS 18 2.55 16 0.28 0.40 + +++++++++ *+++ ++ VdW HB3 LEU 17 - H HIS 18 1.95 12 0.20 0.41 +++* ++ ++++ ++ VdW N ASN 19 - ND2 ASN 19 2.90 9 0.20 0.29 + + +++ ++ * + VdW O VAL 20 - N LEU 76 2.75 12 0.22 0.31 * ++ ++ + + ++ + ++ VdW O VAL 20 - H LEU 76 1.80 8 0.18 0.24 + + *+ + + + + VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 ++++++++++++*+++++++ VdW O ASP 28 - HG13 ILE 32 2.30 16 0.26 0.38 ++++++ +*++++ + +++ VdW O VAL 31 - CG2 VAL 34 2.90 9 0.12 0.26 * + +++ + +++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 19 0.25 0.32 ++++ +++++++++++++*+ VdW O ILE 32 - HD23 LEU 36 2.30 7 0.11 0.37 *+ +++ + + VdW O ASN 33 - CA ASP 37 2.90 6 0.16 0.25 ++* ++ + VdW H VAL 34 - CG1 VAL 34 2.55 7 0.12 0.34 ++ + +*++ VdW CG2 VAL 34 - C VAL 34 2.90 8 0.12 0.33 ++ +* ++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++++*++++ VdW CG2 THR 39 - C THR 39 2.90 6 0.07 0.25 ++* ++ + VdW HA LEU 47 - HB ILE 102 2.00 12 0.23 0.44 ++ +++ +++ + * ++ VdW CG LEU 47 - O LEU 47 2.90 6 0.17 0.31 + + * +++ VdW CD1 LEU 47 - O LEU 47 2.90 8 0.24 0.70 ++++ * + ++ VdW CD1 LEU 47 - HB2 PHE 50 2.60 8 0.21 0.55 ++++ + + +* VdW CD1 LEU 47 - CG2 ILE 102 3.20 6 0.11 0.26 +++++ * VdW CD2 LEU 47 - C LEU 47 3.10 8 0.14 0.44 *+++ + + ++ VdW HD1 PHE 50 - C VAL 64 2.50 6 0.10 0.41 + * + +++ VdW HD2 PHE 50 - C VAL 64 2.50 7 0.15 0.34 *++ ++ + + VdW HD2 PHE 50 - O VAL 64 2.30 6 0.15 0.41 + + ++ *+ VdW N GLN 51 - O VAL 64 2.75 6 0.18 0.53 ++ *+ + + VdW CD2 LEU 59 - CZ3 TRP 118 3.20 8 0.09 0.27 + + + + + + + * VdW CB TYR 60 - HD2 PRO 61 2.60 6 0.14 0.39 + + + * + + VdW SG CYS 62 - C CYS 62 3.10 8 0.15 0.29 * ++ +++ + + VdW CG2 ILE 63 - C ILE 63 2.90 11 0.20 0.28 +++ +*+ + +++ + VdW HA VAL 64 - CD PRO 65 2.60 15 0.21 0.26 + + ++++*++ ++ +++ + VdW N HIS 72 - CD2 HIS 72 3.05 15 0.27 0.37 +++ *++ ++++++ +++ VdW N HIS 72 - HD2 HIS 72 2.45 7 0.15 0.26 + *+ ++ ++ VdW CG1 VAL 75 - C VAL 75 2.90 10 0.16 0.33 ++ *+ +++ + ++ VdW CG2 VAL 75 - C VAL 75 2.90 6 0.10 0.31 * + + + ++ VdW O THR 80 - N LEU 84 2.75 7 0.19 0.25 +* ++++ + VdW O THR 80 - HB2 LEU 84 2.30 6 0.13 0.31 + + + + + * VdW HA LEU 84 - CD1 LEU 84 2.60 7 0.13 0.31 *+ ++++ + VdW CG1 VAL 90 - C VAL 90 2.90 18 0.27 0.31 ++ +++++++++++++++* VdW CG2 THR 99 - C THR 99 2.90 20 0.28 0.31 +*++++++++++++++++++ VdW N VAL 100 - O VAL 113 2.75 6 0.18 0.31 + + + ++* VdW N ILE 102 - CG2 ILE 102 2.85 17 0.22 0.25 ++++++ *++++ ++++ ++ VdW CG1 ILE 102 - C ILE 102 2.90 19 0.30 0.33 +++++++*++++ +++++++ VdW HG12 ILE 102 - N VAL 103 2.45 9 0.18 0.36 ++ + ++ + + +* VdW CD1 ILE 102 - C ILE 102 3.10 16 0.28 0.37 ++++++++++ * + ++ ++ VdW CD1 ILE 102 - O ILE 102 2.90 11 0.18 0.30 ++*++++++ + + VdW O ILE 102 - HB2 MET 111 2.30 7 0.17 0.43 + * + + + + + VdW CG2 VAL 103 - C VAL 103 2.90 8 0.14 0.33 ++ + + + ++* VdW C ASP 106 - HD21 ASN 107 2.45 6 0.10 0.22 +*+ + ++ VdW O ASP 106 - CB ASN 107 2.90 10 0.28 0.59 + +++ + + + *++ VdW O ASP 106 - HB3 ASN 107 2.30 10 0.27 0.60 + +++ + + * +++ VdW O ASP 106 - CG ASN 107 2.80 6 0.11 0.30 +++ + +* VdW CA ASN 107 - HD21 ASN 107 2.55 8 0.11 0.28 * +++ + + ++ VdW O SER 108 - CB GLU 109 2.90 9 0.25 0.55 + +++ * +++ + VdW O SER 108 - HB2 GLU 109 2.30 11 0.26 0.57 + +++ *+ + + +++ VdW CG2 ILE 119 - C ILE 119 2.90 19 0.31 0.33 ++++++++++++++++ +*+ VdW C ILE 119 - H LYS 121 2.45 7 0.11 0.27 + + + + * ++ VdW O ASN 120 - C LYS 121 2.80 14 0.27 0.46 + ++ ++++++ * ++++ VdW O ASN 120 - N ALA 122 2.75 11 0.22 0.37 + + + +++ ++ + +* VdW CG2 ILE 144 - C ILE 144 2.90 12 0.25 0.33 ++ + *+ ++ + ++ ++ VdW HG3 GLU 145 - C GLU 145 2.50 7 0.08 0.23 +++ + + +* VdW CG2 ILE 150 - C ILE 150 2.90 20 0.32 0.33 ++++++++++++++++*+++ VdW N GLU 152 - HG2 GLU 152 2.45 12 0.12 0.21 *++++ ++ + ++ ++ Angle PSI HIS 18 139.00 159.00 19 7.11 10.23 ++++++++++++*++++ ++ Angle PHI VAL 20 -132.00 -112.00 11 4.48 8.24 +++ ++ *+++ + + Angle PHI ASP 30 -76.00 -56.00 6 4.00 8.11 + + * + + + Angle PHI VAL 31 -76.00 -56.00 20 9.74 14.70 +++*++++++++++++++++ Angle PHI VAL 34 -81.00 -61.00 11 7.64 14.03 *++++ + +++++ Angle PSI VAL 34 -51.00 -31.00 7 3.03 8.28 *+ +++++ Angle PSI MET 35 -35.00 -15.00 11 4.17 8.09 ++ + ++++ * + + + Angle PSI THR 39 120.00 150.00 15 7.02 13.42 ++ ++++ +++++ ++*+ Angle PSI PRO 40 116.00 150.00 20 8.46 10.64 ++++++++++++*+++++++ Angle PSI GLU 41 100.00 140.00 8 4.75 5.60 + + ++++ *+ Angle PHI VAL 43 -130.00 -110.00 6 3.53 7.12 + ++* + + Angle PHI SER 44 -115.00 -77.00 18 7.81 13.91 +++++ ++++++++*++++ Angle PSI LEU 47 94.00 144.00 18 9.01 14.55 ++++++++++++ +++*++ Angle PSI PRO 48 133.00 151.00 8 4.77 11.33 ++++ + + +* Angle PSI PHE 50 145.00 175.00 9 4.83 9.60 +++++ * ++ + Angle PHI GLN 51 -165.00 -141.00 17 7.63 13.80 + ++ ++++*++++ +++++ Angle PHI CYS 62 -151.00 -119.00 7 3.72 14.95 + ++ + + +* Angle PSI CYS 62 148.00 170.00 7 3.92 12.00 + + + * ++ + Angle PHI ILE 63 -151.00 -129.00 13 6.36 14.79 + +*+ +++ +++ ++ + Angle PSI ILE 63 146.00 170.00 11 5.01 7.29 ++ + +*+ + + +++ Angle PSI VAL 64 143.00 169.00 6 2.12 7.73 ++ *+ + + Angle PSI LYS 68 -4.00 20.00 8 5.16 14.33 +++ + + + * + Angle PHI VAL 71 -144.00 -114.00 11 5.04 10.02 ++ ++ ++* ++ + + Angle PSI LYS 74 142.00 168.00 12 5.38 10.08 +++ + +++++* ++ Angle PSI SER 81 -48.00 -28.00 10 4.97 7.38 +++ + + ++ + * + Angle PSI ASP 82 -52.00 -32.00 20 12.10 14.35 ++++++++++++++++*+++ Angle PHI ASP 88 -73.00 -53.00 19 7.40 10.42 ++++++++++++ ++++*++ Angle PHI THR 99 -111.00 -87.00 8 3.17 6.90 +++++ ++ * Angle PSI VAL 100 151.00 171.00 14 6.09 11.96 +++ ++ +++++ *++ + Angle PHI ILE 102 -142.00 -112.00 20 12.92 16.22 ++++++++++++++++++*+ Angle PSI VAL 103 108.00 152.00 11 6.28 15.10 + +++ + ++ ++* + Angle PHI GLU 105 -69.00 -49.00 9 6.65 30.83 + + +*+ + + ++ Angle PSI GLU 105 -55.00 -35.00 11 7.25 14.54 ++++* + + + +++ Angle PSI ASP 106 -48.00 -12.00 7 3.80 17.96 + + * ++ + + Angle PHI SER 108 -88.00 -50.00 7 7.17 51.61 + + * ++ + + Angle PHI LYS 110 -109.00 -67.00 18 12.90 26.79 ++*+++++++++ ++++++ Angle PSI LYS 110 125.00 147.00 7 4.23 13.93 + + *+ ++ + Angle PSI MET 111 134.00 160.00 11 4.88 9.75 + +*+ + ++++++ Angle PHI ALA 112 -119.00 -87.00 9 3.34 8.49 + + +*+++ + + Angle PSI ALA 112 118.00 144.00 14 6.55 13.91 * + ++ + +++++ +++ + Angle PSI VAL 113 147.00 173.00 12 4.53 10.98 +++ ++ +++ *++ + Angle PSI LYS 114 134.00 164.00 13 6.03 10.34 + + +++ *++ +++++ Angle PSI TRP 118 113.00 153.00 13 5.60 10.88 + + + +++++++ + +* Angle PSI ASN 120 -9.00 11.00 12 5.59 14.26 + + + ++++*++ + + Angle PHI LYS 149 -74.00 -54.00 20 8.22 9.06 +++++++++++*++++++++ Angle PSI GLU 152 -51.00 -31.00 18 6.00 7.84 +++++ ++++++++++*++ Angle PHI CYS 153 -71.00 -51.00 13 5.26 7.45 ++ ++++ ++ ++ ++ * 45 violated distance constraints. 47 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.05 +/- 2.37 A (3.47..14.57 A) Average heavy atom RMSD to mean : 6.28 +/- 2.30 A (3.64..14.54 A)