Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 74.78 42 0.1260 1.35 62 50.4 0.67 34 4.6534 22.88 2 76.08 46 0.1290 1.34 56 46.4 0.71 33 4.7454 26.94 3 76.60 45 0.1297 1.38 55 49.6 0.40 47 4.8844 24.67 4 77.94 37 0.1273 1.47 66 52.4 0.56 35 5.0056 23.92 5 77.95 44 0.1257 1.39 72 57.8 0.62 33 4.9720 38.14 6 79.74 53 0.1311 1.34 66 56.6 0.57 32 4.2539 29.71 7 80.21 42 0.1289 1.40 84 57.2 0.63 37 4.6382 22.78 8 80.34 42 0.1287 1.56 73 57.0 0.59 35 4.8142 30.44 9 81.75 45 0.1305 1.37 71 55.8 0.52 39 4.9779 23.64 10 81.85 42 0.1290 1.49 72 57.3 0.66 45 5.2606 33.31 11 82.39 49 0.1304 1.24 79 59.7 0.62 44 4.8349 29.73 12 82.49 45 0.1313 1.36 67 56.9 0.69 37 5.0085 35.74 13 84.82 47 0.1305 1.32 70 59.2 0.70 39 5.7036 41.24 14 85.35 47 0.1340 1.43 74 56.0 0.64 39 5.0621 27.57 15 85.36 46 0.1313 1.46 66 60.0 0.64 37 5.1843 36.96 16 86.49 45 0.1339 1.39 76 62.7 0.54 39 4.7288 24.33 17 86.75 44 0.1309 1.44 73 62.5 0.60 42 5.5584 39.14 18 86.92 50 0.1322 1.44 76 62.8 0.68 45 5.1849 37.72 19 89.65 58 0.1389 1.86 75 56.5 0.68 35 4.5769 25.98 20 90.10 54 0.1405 1.75 76 60.6 0.49 35 4.4996 23.47 Ave 82.38 46 0.1310 1.44 70 56.9 0.61 38 4.9274 29.91 +/- 4.36 5 0.0036 0.14 7 4.3 0.08 4 0.3386 6.10 Min 74.78 37 0.1257 1.24 55 46.4 0.40 32 4.2539 22.78 Max 90.10 58 0.1405 1.86 84 62.8 0.71 47 5.7036 41.24 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - HB3 LEU 17 3.72 19 0.88 1.31 +++++++++ +++++++++* peak 58 Upper HB3 LEU 17 - HD2 HIS 18 4.23 20 0.98 1.24 ++++++++++*+++++++++ peak 689 Upper HA HIS 18 - HE1 HIS 18 5.50 10 0.40 0.85 ++ + + +++ + +* peak 706 Upper HB3 HIS 18 - H VAL 79 4.25 10 0.38 0.84 ++ + + +++ + +* peak 1486 Upper HD2 HIS 18 - H SER 81 4.21 8 0.41 0.97 ++ + + +++ * peak 489 Upper HE1 HIS 18 - HD22 ASN 19 5.36 10 0.44 0.80 + ++ ++++ * + + peak 1715 Upper HB2 ASN 19 - QG2 VAL 20 3.77 20 0.75 0.94 +++++++++*++++++++++ peak 123 Upper QG2 VAL 20 - H PHE 21 3.44 11 0.60 0.83 +++ + ++ *++ ++ peak 650 Upper HA ASP 28 - HB2 PRO 29 4.41 12 0.62 0.83 +++++ + +++ ++* peak 1587 Upper HB2 PRO 29 - H ASP 30 3.46 16 0.68 0.78 +++ ++++ *+++++++ + peak 416 Upper H VAL 31 - HB ILE 32 4.09 7 0.57 0.64 * + + + + ++ peak 1443 Upper HB ILE 32 - H LEU 36 4.60 7 0.58 0.72 * + + + + ++ peak 175 Upper HB3 ASN 33 - H ARG 38 3.52 20 0.78 0.97 ++++++++++++++++*+++ peak 594 Upper H MET 35 - HG LEU 36 4.67 13 0.57 1.10 ++ + ++++ +++ ++ * peak 1020 Upper HB3 PRO 40 - QG2 ILE 42 3.38 8 0.55 0.92 + + ++ * ++ + peak 258 Upper HA GLU 41 - HB ILE 42 4.29 20 0.80 1.09 ++++++++++*+++++++++ peak 271 Upper HB3 GLU 41 - H ILE 42 3.39 12 0.58 0.71 + +++ ++ ++ +* + + peak 54 Upper HG3 GLU 41 - QG2 ILE 42 3.22 20 0.85 1.09 ++++++++*+++++++++++ peak 991 Upper HA ALA 45 - QG2 THR 46 4.38 18 0.90 1.07 ++ +++++*+++++++++ + peak 285 Upper HA ALA 45 - H VAL 103 4.61 10 0.59 0.84 + +++ +++ + +* peak 1123 Upper HA ALA 45 - HA VAL 103 3.83 12 0.65 0.94 + ++* ++ +++ + ++ peak 746 Upper HB2 LEU 47 - HB VAL 71 4.42 9 0.50 1.08 + + ++ + ++*+ peak 2440 Upper HG LEU 47 - H PHE 50 4.17 6 0.43 1.56 + * +++ + peak 1734 Upper HG LEU 47 - HB THR 115 4.78 10 0.66 1.09 ++ +*+ + + +++ peak 2447 Upper H GLY 49 - QG2 VAL 71 4.58 6 0.58 0.79 + + * +++ peak 1181 Upper QD PHE 50 - HB VAL 71 3.77 8 0.56 0.94 + + + + +++* peak 175 Upper HB3 ARG 52 - HA PHE 53 3.51 20 0.82 0.92 *+++++++++++++++++++ peak 1800 Upper HB3 ARG 52 - QD PHE 53 3.28 20 1.20 1.44 ++++++++++++++++*+++ peak 703 Upper QD PHE 53 - H CYS 62 5.09 8 0.53 0.80 *+ + ++ + + + peak 927 QE PHE 53 - H CYS 62 Upper QG2 VAL 64 - HB2 PRO 65 4.43 8 0.38 0.82 ++ + +*+ + + peak 1758 Upper QG2 VAL 71 - HD2 HIS 72 3.55 8 0.55 0.88 + + + + ++ +* peak 421 Upper HB2 LEU 76 - H MET 77 3.87 14 0.53 0.73 +*+ +++ ++++ +++ + peak 89 Upper HB3 LEU 76 - HA MET 77 3.87 10 0.62 0.88 + ++ + + +++ +* peak 529 Upper HA VAL 79 - HB3 LEU 84 4.71 10 0.51 0.82 + + *+++ + + ++ peak 578 Upper QG2 VAL 79 - H THR 80 3.73 6 0.49 0.73 + * + ++ + peak 870 Upper H GLU 85 - HB3 LEU 87 4.00 11 0.60 0.76 + +++ + + +* +++ peak 468 Upper H ASN 86 - QB ALA 89 3.86 15 0.65 0.80 +* +++ +++ +++ ++++ peak 310 Upper HA ASN 86 - HB3 LEU 87 4.80 19 0.67 0.73 +++++++++ +++++++*++ peak 638 Upper HA GLU 96 - H MET 117 4.19 7 0.55 0.89 ++ *+++ + peak 712 Upper H ARG 97 - QE TYR 116 4.71 9 0.57 0.81 + ++++ + + +* peak 1068 Upper HG3 ARG 97 - HB THR 99 4.58 13 0.67 0.94 *++++ ++++ + +++ peak 2618 Upper HB VAL 98 - HB THR 99 4.42 9 0.60 0.68 ++ ++ + +*++ peak 2505 Upper QG2 THR 99 - H VAL 100 3.07 8 0.55 0.71 + + ++ + + *+ peak 2601 Upper HA VAL 100 - H ILE 102 4.09 12 0.63 0.87 ++ ++ + +++++*+ peak 569 Upper H GLY 101 - QD1 ILE 102 3.58 17 0.72 0.90 ++++ +++*++++ +++++ peak 1957 Upper HA ILE 102 - HG13 ILE 102 3.33 20 0.92 0.93 ++++*+++++++++++++++ peak 1952 Upper HB ILE 102 - QG2 VAL 103 3.76 11 0.65 1.11 ++ + ++ + + + + +* peak 725 Upper HG13 ILE 102 - H VAL 103 3.76 11 0.59 0.69 + + ++ ++ + +++* peak 1119 Upper QD1 ILE 102 - HA ARG 104 4.08 20 0.90 1.28 +++++*++++++++++++++ peak 1965 Upper H VAL 103 - HG2 ARG 104 3.94 20 1.21 1.50 +++++++++++++++++++* peak 1118 Upper H VAL 103 - HD3 ARG 104 4.69 16 0.80 1.25 ++++ ++++*++ +++ ++ peak 1973 Upper HA VAL 103 - H MET 111 3.87 8 0.55 0.76 + ++ ++ +*+ peak 270 Upper QG2 VAL 103 - H ARG 104 3.09 10 0.49 0.84 * ++ + ++ + + ++ peak 4 Upper H MET 111 - H ALA 112 3.50 20 0.87 0.92 +++++++*++++++++++++ peak 265 Upper HE3 TRP 118 - HG12 ILE 119 3.70 10 0.61 1.13 +*+ ++++ + ++ peak 452 Upper H TRP 135 - HH2 TRP 135 4.82 20 1.35 1.49 +++++++++*++++++++++ peak 372 Upper HA MET 151 - HG3 GLU 152 4.28 17 0.64 0.72 +++ +*++++ +++++ +++ peak 1100 VdW N LEU 17 - CD2 LEU 17 3.05 9 0.16 0.48 + + ++ +++ *+ VdW CB LEU 17 - H HIS 18 2.55 9 0.20 0.39 + ++ ++ + + * + VdW HB2 HIS 18 - CG1 VAL 79 2.60 8 0.09 0.29 + + +++ + * + VdW CD2 HIS 18 - HB VAL 79 2.60 8 0.10 0.29 ++ + + +++ * VdW N ASN 19 - ND2 ASN 19 2.90 9 0.19 0.42 + *+ + ++ + + + VdW HA ASP 28 - CD PRO 29 2.60 12 0.22 0.31 ++ + ++++ ++++ * VdW O VAL 31 - CG2 VAL 34 2.90 6 0.08 0.39 +++* + + VdW CG2 ILE 32 - CD1 ILE 32 3.00 18 0.26 0.32 + +++++*+++++++++ ++ VdW HA ASN 33 - H ARG 38 1.95 15 0.28 0.42 ++++ ++++ +++*++ + VdW HA ASN 33 - O ARG 38 2.30 8 0.19 0.35 * + + + + ++ + VdW O ASN 33 - CA ASP 37 2.90 7 0.18 0.33 * + ++ + ++ VdW O ASN 33 - HA ASP 37 2.30 20 0.37 0.54 +++++++++*++++++++++ VdW N LEU 36 - CD2 LEU 36 3.05 7 0.10 0.41 + ++ + ++* VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++++++++*+ VdW CG2 THR 39 - C THR 39 2.90 10 0.19 0.23 ++ +* +++ + + + VdW N ILE 42 - CG2 ILE 42 2.85 11 0.21 0.25 ++ ++ + ++++*+ VdW CG2 ILE 42 - CD1 ILE 42 3.00 6 0.09 0.21 *+++ + + VdW CG1 ILE 42 - C ILE 42 2.90 20 0.29 0.33 ++++++++++++++++++*+ VdW HG12 ILE 42 - N VAL 43 2.45 9 0.11 0.28 + ++++ + + + * VdW O SER 44 - HA ARG 104 2.30 20 0.45 0.53 ++++++++++++++++*+++ VdW CG2 THR 46 - C THR 46 2.90 15 0.23 0.32 +++ *++ ++ + ++++++ VdW N LEU 47 - O VAL 71 2.75 7 0.17 0.29 ++ + ++ + * VdW HB3 LEU 47 - CG2 VAL 71 2.60 8 0.14 0.39 + + ++ + +* + VdW HD2 PRO 48 - CG2 ILE 102 2.60 11 0.19 0.30 + ++ + ++ *++ ++ VdW H GLY 49 - HA GLU 70 1.95 9 0.18 0.33 + +++ + +*+ + VdW O GLY 49 - N SER 66 2.75 7 0.14 0.30 + + *+ +++ VdW O PHE 50 - N GLU 70 2.75 6 0.15 0.55 + + + + * + VdW O GLN 51 - HA ILE 63 2.30 18 0.32 0.40 ++++++*+++ +++++ +++ VdW O GLN 51 - N VAL 64 2.75 6 0.12 0.46 + + +*+ + VdW C ARG 52 - HD1 PHE 53 2.50 8 0.14 0.38 ++++++ + * VdW C ARG 52 - HD2 PHE 53 2.50 8 0.12 0.39 +++ +* + ++ VdW CB TYR 60 - HD2 PRO 61 2.60 7 0.16 0.34 ++ + +* + + VdW CG1 VAL 64 - C VAL 64 2.90 9 0.14 0.33 ++ * +++ + + + VdW CG1 VAL 71 - C VAL 71 2.90 11 0.14 0.28 +++++++ + * ++ VdW N HIS 72 - CD2 HIS 72 3.05 18 0.32 0.36 + ++++++*++++++ ++++ VdW CG1 VAL 75 - C VAL 75 2.90 9 0.13 0.30 + +++++ *+ + VdW N VAL 79 - CG2 VAL 79 2.85 10 0.12 0.25 +* ++ ++ +++ + VdW O ASN 86 - N VAL 90 2.75 8 0.17 0.38 +*+ + ++ + + VdW O ASN 86 - HB VAL 90 2.30 8 0.16 0.33 + + ++ +++ * VdW CG1 VAL 90 - C VAL 90 2.90 17 0.27 0.33 + ++++++ *+++++++++ VdW CG ARG 97 - C ARG 97 2.90 9 0.18 0.24 * + + + + ++ + + VdW HG3 ARG 97 - C ARG 97 2.50 10 0.19 0.49 +++ + ++* + + + VdW CG2 VAL 98 - O THR 115 2.90 14 0.21 0.26 +*+++++++ ++++ + VdW CG2 THR 99 - O THR 99 2.90 11 0.20 0.28 + + + +++ + ++ *+ VdW CD1 ILE 102 - C ILE 102 3.10 20 0.36 0.46 +++++*++++++++++++++ VdW N VAL 103 - CG2 VAL 103 2.85 6 0.12 0.23 * + + + ++ VdW CG1 VAL 103 - N MET 111 3.05 6 0.09 0.25 + + + + +* VdW CG2 VAL 103 - O GLU 109 2.90 8 0.19 0.29 + * +++ +++ VdW O VAL 103 - C ARG 104 2.80 20 0.35 0.41 +++++++++*++++++++++ VdW O VAL 103 - O ARG 104 2.60 20 0.38 0.66 +++++++++*++++++++++ VdW HB3 ARG 104 - NE ARG 104 2.45 8 0.12 0.30 +* + + + +++ VdW O ARG 104 - N ASN 107 2.75 17 0.23 0.33 ++ ++++++++ + *+++++ VdW CG2 VAL 113 - C VAL 113 2.90 7 0.17 0.30 ++ + +* ++ VdW N LYS 114 - CG LYS 114 2.85 7 0.17 0.21 + ++ *+ + + VdW CG2 THR 115 - C THR 115 2.90 14 0.20 0.32 ++ +*+++ +++ ++++ VdW N TRP 118 - CD2 TRP 118 3.05 8 0.11 0.27 ++*++ ++ + VdW N TRP 118 - CE3 TRP 118 3.05 11 0.20 0.50 + ++++ +++*++ VdW N TRP 118 - HE3 TRP 118 2.45 7 0.19 0.64 + + + *+ + + VdW H TRP 118 - CG TRP 118 2.55 7 0.11 0.34 +++++ * + VdW H TRP 118 - CD2 TRP 118 2.55 8 0.15 0.45 *++++ ++ + VdW H TRP 118 - CE3 TRP 118 2.55 6 0.11 0.28 + + *+ + + VdW CG TRP 118 - O TRP 118 2.90 7 0.17 0.58 *+ + +++ + VdW CD2 TRP 118 - O TRP 118 2.90 8 0.25 0.71 +* + +++ + + VdW CE3 TRP 118 - O TRP 118 2.90 16 0.32 0.58 ++ ++++++ +++++*++ VdW HE3 TRP 118 - C TRP 118 2.50 10 0.18 0.49 +++++ +*+++ VdW HE3 TRP 118 - O TRP 118 2.30 8 0.25 0.68 +++++ ++ * VdW C PHE 132 - H GLU 134 2.45 16 0.24 0.40 +++++ +++++++*+ ++ VdW O PHE 132 - CE3 TRP 135 2.90 16 0.24 0.43 + ++++++*+ ++ ++ +++ VdW CG2 ILE 150 - C ILE 150 2.90 18 0.26 0.33 ++ ++ ++++*+++++++++ VdW N GLU 152 - HG2 GLU 152 2.45 7 0.13 0.22 + *+ + + + + Angle PHI HIS 18 -140.00 -116.00 6 4.13 8.44 + ++ ++ * Angle PSI HIS 18 139.00 159.00 19 8.46 14.65 ++++++++++++++++*+ + Angle PHI VAL 31 -76.00 -56.00 14 5.39 9.94 ++++ +++ *+++++ + Angle PSI ILE 32 -54.00 -34.00 7 3.94 11.72 +*+ ++ + + Angle PSI ASN 33 -52.00 -32.00 6 3.06 12.53 ++ ++ * + Angle PHI VAL 34 -81.00 -61.00 17 8.93 15.77 ++++ ++++++ +++*+++ Angle PSI VAL 34 -51.00 -31.00 10 5.27 12.83 + + + +++ + ++* Angle PHI MET 35 -78.00 -58.00 15 8.08 18.14 ++++ ++++ +*++++ + Angle PSI MET 35 -35.00 -15.00 7 4.48 11.62 + + + + ++* Angle PSI LEU 36 -34.00 10.00 11 4.50 8.32 + + ++ ++++ + +* Angle PHI THR 39 -125.00 -97.00 6 3.25 8.08 + + + + * + Angle PSI THR 39 120.00 150.00 20 9.81 18.50 +++++++++++++++*++++ Angle PSI PRO 40 116.00 150.00 20 7.32 9.63 +++++++++++++++++++* Angle PHI ILE 42 -128.00 -98.00 19 8.78 15.39 +++++++++ +++++*++++ Angle PSI VAL 43 120.00 146.00 6 3.85 8.32 + +* + + + Angle PHI SER 44 -115.00 -77.00 20 12.01 15.79 +++++++++++++*++++++ Angle PHI ALA 45 -145.00 -125.00 10 6.71 18.94 + + + +*+ ++ + + Angle PSI LEU 47 94.00 144.00 20 10.15 16.43 ++++++++*+++++++++++ Angle PSI PRO 48 133.00 151.00 13 6.51 12.80 + +*++ + +++++++ Angle PHI ARG 52 -138.00 -98.00 8 3.85 13.01 + + ++ ++ * + Angle PSI CYS 62 148.00 170.00 18 11.60 18.88 +++++ +*+++ ++++++++ Angle PHI ILE 63 -151.00 -129.00 15 9.35 15.07 +++++ *++++ ++ +++ Angle PSI LYS 74 142.00 168.00 11 5.58 8.43 ++++ + + * +++ + Angle PHI SER 81 -70.00 -50.00 8 2.94 6.96 ++ * + +++ + Angle PSI GLU 83 -49.00 -29.00 8 3.30 7.64 *+ ++ +++ + Angle PHI LEU 84 -73.00 -53.00 8 4.65 6.93 *+ ++ ++ + + Angle PHI ASP 88 -73.00 -53.00 9 4.84 12.38 ++ ++* ++ ++ Angle PHI GLU 91 -77.00 -57.00 6 2.90 8.65 + * + ++ + Angle PSI TYR 95 142.00 162.00 7 3.69 8.52 ++* + + + + Angle PSI VAL 98 130.00 160.00 7 4.21 13.34 * + ++ ++ + Angle PSI VAL 100 151.00 171.00 11 5.50 13.36 + + *++++ ++ ++ Angle PHI ILE 102 -142.00 -112.00 13 6.03 9.21 +*+ ++++ + ++ + ++ Angle PSI ILE 102 141.00 165.00 19 8.12 11.43 *++++ ++++++++++++++ Angle PHI VAL 103 -130.00 -84.00 20 12.58 16.17 +++*++++++++++++++++ Angle PSI VAL 103 108.00 152.00 20 29.73 41.24 ++++++++++++*+++++++ Angle PSI GLU 105 -55.00 -35.00 20 9.08 11.74 +++++++++++++*++++++ Angle PHI LYS 110 -109.00 -67.00 16 7.71 12.27 + +++ +++* +++++++ + Angle PSI VAL 113 147.00 173.00 6 3.16 7.33 + * + + + + Angle PHI LYS 114 -141.00 -95.00 7 2.75 8.05 +++ * + ++ Angle PSI TRP 118 113.00 153.00 16 11.98 22.26 *+ ++++++ ++++++++ Angle PHI ILE 119 -78.00 -50.00 9 8.78 26.94 +* + + ++ +++ Angle PSI GLU 133 -49.00 -29.00 20 12.58 19.31 +++++++++++++*++++++ Angle PHI GLU 134 -77.00 -57.00 19 7.82 10.60 ++++++++++*++++++++ Angle PSI GLU 134 -50.00 -30.00 15 7.29 15.34 + ++++++ ++*++ +++ Angle PSI TRP 135 -52.00 -32.00 18 7.74 11.82 +++++++++++++ +++*+ Angle PHI THR 146 -81.00 -61.00 6 4.09 13.14 + ++ *++ Angle PSI MET 151 -48.00 -28.00 8 4.46 6.80 + *+ + + + + + Angle PSI GLU 152 -51.00 -31.00 18 5.97 7.71 +++ + ++++++++++*+++ Angle PHI CYS 153 -71.00 -51.00 11 5.42 7.18 +++ +* ++ ++ ++ 57 violated distance constraints. 49 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.63 +/- 2.03 A (3.28..12.16 A) Average heavy atom RMSD to mean : 5.86 +/- 1.95 A (3.56..12.15 A)