Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.34 47 0.0384 0.68 11 16.9 0.49 9 2.0230 10.50 2 8.67 45 0.0360 0.60 12 15.6 0.46 12 2.7188 15.75 3 8.83 50 0.0362 0.66 14 19.7 0.31 11 2.3379 13.64 4 9.15 51 0.0330 0.56 6 18.3 0.42 15 3.1567 18.60 5 9.96 38 0.0400 0.68 14 15.5 0.31 11 3.0300 20.62 6 9.99 35 0.0384 0.97 14 17.2 0.40 14 3.1917 17.16 7 10.22 51 0.0337 0.44 18 22.1 0.32 15 3.0606 19.25 8 10.84 46 0.0337 0.58 21 23.6 0.44 15 2.7083 16.42 9 11.07 35 0.0408 0.85 16 17.0 0.33 10 3.3880 23.98 10 11.65 40 0.0404 0.83 15 18.7 0.38 14 3.4666 16.78 11 11.85 51 0.0419 0.61 17 21.3 0.32 21 3.1929 15.69 12 12.82 59 0.0494 0.87 18 17.6 0.35 15 3.1818 16.90 13 13.12 51 0.0432 0.73 16 18.2 0.44 14 3.7947 25.60 14 13.81 52 0.0477 0.78 23 20.2 0.45 16 3.5716 24.24 15 13.85 52 0.0469 0.88 17 17.9 0.35 19 3.9282 23.89 16 13.99 58 0.0524 1.03 19 18.5 0.32 12 3.3890 19.25 17 14.06 44 0.0539 0.90 10 19.6 0.28 16 3.4436 18.62 18 14.27 55 0.0488 1.03 21 21.9 0.57 16 3.0117 17.40 19 14.53 64 0.0472 0.72 21 20.4 0.42 20 3.7751 20.21 20 14.53 51 0.0545 1.08 21 20.0 0.49 15 3.1492 18.82 Ave 11.78 49 0.0428 0.77 16 19.0 0.39 15 3.1760 18.67 +/- 2.12 8 0.0067 0.17 4 2.1 0.07 3 0.4601 3.65 Min 8.34 35 0.0330 0.44 6 15.5 0.28 9 2.0230 10.50 Max 14.53 64 0.0545 1.08 23 23.6 0.57 21 3.9282 25.60 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H HIS 18 - QG2 VAL 79 3.61 10 0.11 0.51 + +* ++++ +++ peak 855 Upper HB3 HIS 18 - QD2 LEU 84 5.50 6 0.05 0.19 + ++ * ++ peak 109 Upper HE1 HIS 18 - HD22 ASN 19 5.50 6 0.06 0.17 + + *+ + + peak 1715 Upper HD21 ASN 19 - HB VAL 71 4.46 12 0.17 0.55 +*+++ + +++++ + peak 1693 Upper HD22 ASN 19 - QG2 VAL 71 5.01 12 0.16 0.52 + +++ ++ *++ + ++ peak 1706 Upper H VAL 20 - HA LEU 76 5.50 7 0.07 0.28 + + + + +* + peak 809 Upper H VAL 20 - HA MET 77 5.50 6 0.05 0.21 + + * ++ + peak 805 Upper H VAL 20 - H GLY 78 5.50 9 0.08 0.26 ++ +++++* + peak 951 Upper HB2 PHE 21 - H TYR 23 5.50 6 0.08 0.24 + +* +++ peak 1790 Upper QD PHE 21 - HB3 LEU 47 5.50 6 0.08 0.61 + ++ * + + peak 2442 Upper HB ILE 32 - H LEU 36 5.50 9 0.08 0.16 + *+ ++ + + + + peak 175 Upper HG3 PRO 40 - QG1 VAL 75 3.89 6 0.08 0.20 + ++ + + * peak 1493 Upper H ALA 45 - HA LYS 74 4.18 6 0.08 0.37 + + + ++* peak 2378 Upper HA ALA 45 - QD1 ILE 102 3.95 10 0.21 0.70 ++ ++ ++ +++ * peak 1961 Upper QB ALA 45 - HA VAL 75 4.16 6 0.13 0.60 + + ++ *+ peak 495 Upper H THR 46 - HG13 ILE 102 4.92 10 0.13 0.47 + + ++ + + +++* peak 509 Upper H THR 46 - HB3 GLU 105 5.50 8 0.08 0.34 ++ ++ +++ * peak 511 Upper H LEU 47 - HA HIS 72 5.27 8 0.17 1.03 + + + +*+++ peak 666 Upper HB2 LEU 47 - H GLY 73 5.50 12 0.17 0.36 +++ ++ +++ + *++ peak 1750 Upper HB2 LEU 47 - QD1 ILE 102 3.14 8 0.07 0.30 + * +++ + + + peak 1960 Upper QD2 LEU 47 - QE PHE 50 4.29 9 0.18 0.64 + + + + + + * + + peak 1529 Upper HD3 PRO 48 - HG13 ILE 102 4.54 8 0.11 0.41 + + + *++ ++ peak 307 Upper H PHE 50 - QG2 ILE 63 5.50 6 0.08 0.22 + + + ++ * peak 1729 Upper H PHE 50 - QG2 VAL 71 5.08 6 0.12 0.63 + + + * + + peak 1786 Upper QD PHE 50 - HA PRO 65 5.50 7 0.07 0.28 + + + + ++ * peak 369 Upper H ILE 63 - QG2 THR 115 5.50 8 0.08 0.22 ++ + + +++* peak 990 Upper QG2 ILE 63 - H TYR 116 4.55 8 0.07 0.25 + ++++* ++ peak 147 Upper H VAL 71 - HG13 ILE 102 5.50 9 0.13 0.50 ++ * ++ ++ + + peak 1954 Upper H VAL 71 - QD1 ILE 102 4.27 6 0.06 0.26 ++ + + + * peak 1957 Upper HB VAL 71 - QD1 ILE 102 3.29 13 0.34 1.03 + + + + ++ ++++*++ peak 1963 Upper HA HIS 72 - H GLY 73 3.14 6 0.12 0.42 + + ++* + peak 939 Upper QG2 VAL 79 - H SER 81 4.68 6 0.05 0.16 ++ *++ + peak 486 Upper QD2 LEU 84 - HB3 LEU 87 4.03 7 0.10 0.32 +*++ + ++ peak 602 Upper H VAL 98 - H THR 115 3.75 6 0.06 0.43 ++ ++ + * peak 550 Upper HB VAL 98 - H ASN 162 2.89 10 0.17 0.87 + + +++ +*++ + peak 1806 Upper QG2 VAL 98 - HB2 LYS 114 4.86 13 0.18 0.45 + ++* +++ +++++ + peak 870 Upper HA THR 99 - H ASN 162 4.21 16 0.21 0.46 ++++*++ + ++++ ++++ peak 334 Upper QG2 THR 99 - H VAL 113 5.07 7 0.15 0.61 + + + + ++ * peak 895 Upper QG1 VAL 100 - H THR 115 4.28 10 0.23 0.70 + + + + +++*+ + peak 554 Upper H GLY 101 - HB ILE 102 5.50 10 0.17 0.48 + +* +++++ ++ peak 978 Upper HA2 GLY 101 - HA ALA 112 4.30 9 0.10 0.39 + + + +++*+ + peak 854 Upper HA3 GLY 101 - H VAL 113 5.08 11 0.14 0.46 ++ + ++ ++++*+ peak 901 Upper H ILE 102 - H VAL 113 4.94 8 0.16 0.61 + + ++*++ + peak 581 Upper QD1 ILE 102 - HA VAL 103 4.26 19 0.36 0.82 +++++++ ++++++++*+++ peak 1966 Upper QD1 ILE 102 - H VAL 113 5.50 16 0.30 1.08 + + ++ +++ ++++++++* peak 2349 Upper QG2 VAL 103 - H SER 108 4.47 6 0.07 0.43 ++ + + * + peak 609 Upper QG2 VAL 103 - HA SER 108 4.33 8 0.12 0.52 + + + + ++* + peak 787 Upper QG2 VAL 103 - HB2 MET 111 4.00 12 0.22 0.82 + + + + ++++ +++* peak 818 Upper QG2 VAL 103 - HG2 MET 111 4.13 8 0.09 0.30 + + ++ ++ *+ peak 840 Upper H ASP 106 - H SER 108 5.34 9 0.10 0.27 + ++ ++ + + + * peak 608 Upper HA GLU 109 - H LYS 110 2.68 11 0.33 0.88 + + ++ +++*++ + peak 97 Upper HB3 MET 111 - H VAL 113 5.45 8 0.10 0.34 ++ *++++ + peak 904 Upper HB3 LYS 114 - HD3 LYS 114 2.85 7 0.09 0.68 * + + + + + + peak 1428 Upper HA PHE 132 - HE1 HIS 139 3.92 10 0.14 0.36 + + *++++++ + peak 958 Upper HB2 PHE 132 - HE1 HIS 139 5.50 11 0.12 0.32 + ++*+ ++ + +++ peak 968 Upper HB3 PHE 132 - HE1 HIS 139 5.37 11 0.12 0.27 + ++*+ ++ + +++ peak 974 Upper HA GLU 133 - H TRP 135 4.00 9 0.11 0.39 + +++ * + ++ + peak 717 Upper HA TRP 135 - H HIS 139 3.83 8 0.09 0.34 + +++ * ++ + peak 542 Upper H PHE 147 - HE3 LYS 148 4.58 6 0.05 0.19 + + + + *+ peak 810 VdW N ASP 28 - HD2 PRO 29 2.45 8 0.08 0.23 + + ++ +*++ VdW CB ASP 28 - CD PRO 29 3.20 8 0.10 0.27 + * ++ ++++ VdW HA THR 39 - CD PRO 40 2.60 19 0.25 0.30 ++++++++++ +++++++*+ VdW CG2 ILE 63 - C ILE 63 2.90 11 0.16 0.33 + + +* +++++ ++ VdW CG1 VAL 79 - C VAL 79 2.90 7 0.16 0.33 +*+ +++ + VdW CG2 VAL 100 - O VAL 113 2.90 6 0.11 0.32 + +*++ + VdW O GLY 101 - HA ALA 112 2.30 8 0.11 0.35 + + +++*+ + VdW CG2 ILE 102 - CD1 ILE 102 3.00 10 0.17 0.32 + ++ ++ *+++ + VdW N VAL 103 - CG2 VAL 103 2.85 8 0.12 0.25 + + + +* + ++ VdW O ASP 106 - CB ASN 107 2.90 7 0.11 0.41 + + + + ++ * VdW O PHE 132 - HB3 TRP 135 2.30 9 0.15 0.46 * ++++ ++ + + VdW CG TRP 135 - C TRP 135 2.90 7 0.11 0.25 * + + ++ + + VdW CD1 TRP 135 - N LYS 136 3.05 7 0.09 0.30 + *+ ++ + + VdW HG2 LYS 148 - C LYS 148 2.50 6 0.14 0.49 + + + + +* Angle PSI LEU 47 94.00 144.00 19 13.24 18.82 ++++++++++++++++++* Angle PHI VAL 71 -144.00 -114.00 8 3.97 9.68 *++ ++ + ++ Angle PSI VAL 71 120.00 142.00 6 3.04 10.71 + + *+ + + Angle PSI LYS 74 146.00 170.00 7 4.95 13.65 +*+ + + + + Angle PHI VAL 75 -136.00 -112.00 8 4.99 12.15 + + *+ + ++ + Angle PSI VAL 75 117.00 149.00 16 9.86 23.89 ++ + + + +++++*+++++ Angle PHI LEU 76 -116.00 -96.00 13 7.52 15.45 + + + +*+++++++ + Angle PSI VAL 100 149.00 169.00 12 10.71 25.60 + + +++ ++*+++ + Angle PHI GLY 101 -140.00 -82.00 8 8.27 23.80 + + +*+++ + Angle PHI VAL 103 -130.00 -84.00 9 4.81 12.29 + + + ++ + *+ + Angle PSI ASP 106 -48.00 -12.00 6 3.29 15.15 + + * ++ + Angle PHI MET 111 -157.00 -93.00 6 3.74 12.80 * ++ ++ + Angle PHI VAL 113 -146.00 -126.00 8 3.59 10.85 ++ + *+ ++ + Angle PHI LYS 114 -141.00 -95.00 8 4.50 15.95 + + +*+++ + Angle PSI PHE 132 -54.00 -34.00 8 3.24 7.55 + ++*+ + ++ Angle PHI GLU 134 -77.00 -57.00 7 2.66 7.18 * ++ ++ + + Angle PSI GLU 134 -50.00 -30.00 11 8.97 17.09 + ++++ ++ + *++ Angle PHI TRP 135 -74.00 -54.00 11 5.29 11.30 + ++++ ++ + *++ Angle PHI ARG 137 -74.00 -54.00 11 6.54 20.21 + ++++ ++ + ++* 59 violated distance constraints. 19 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.24 +/- 1.23 A (4.72..10.03 A) Average heavy atom RMSD to mean : 7.87 +/- 1.22 A (5.33..10.69 A)