Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.04 20 0.0395 0.55 6 12.2 0.33 21 4.3040 27.65 2 10.84 25 0.0530 0.76 9 13.7 0.38 19 4.3927 27.36 3 12.10 23 0.0449 0.55 14 17.4 0.32 28 4.7651 28.17 4 12.37 19 0.0550 0.83 13 18.7 0.35 19 4.3899 28.86 5 13.20 21 0.0463 0.59 14 17.2 0.46 24 5.0257 35.96 6 13.26 26 0.0550 0.80 18 17.2 0.47 26 4.7281 30.18 7 13.35 28 0.0631 0.73 15 18.1 0.46 18 4.3879 26.80 8 13.63 32 0.0577 0.82 14 18.9 0.47 29 4.7619 29.98 9 13.68 22 0.0572 0.87 20 17.4 0.47 24 4.7794 30.22 10 13.80 30 0.0654 0.91 11 17.1 0.31 30 4.8759 27.45 11 14.10 26 0.0767 1.00 13 17.0 0.35 23 4.4508 26.32 12 14.41 34 0.0573 0.73 19 21.5 0.47 31 4.4889 22.97 13 14.48 36 0.0615 0.57 17 22.4 0.35 22 4.8324 32.54 14 14.94 27 0.0474 0.49 14 21.7 0.40 36 5.2696 26.86 15 15.70 31 0.0637 0.71 13 18.4 0.33 28 5.4535 26.19 16 16.06 34 0.0631 0.63 13 20.6 0.46 32 5.3327 26.93 17 16.16 36 0.0669 0.72 24 23.2 0.33 26 4.8307 27.26 18 16.27 33 0.0714 0.74 21 22.4 0.45 28 4.5938 22.23 19 16.52 36 0.0669 0.63 13 20.8 0.47 29 5.2980 29.08 20 16.61 40 0.0673 0.83 24 25.5 0.44 25 4.6622 28.93 Ave 14.03 29 0.0590 0.72 15 19.1 0.40 26 4.7812 28.10 +/- 1.93 6 0.0093 0.13 5 3.1 0.06 5 0.3368 2.92 Min 9.04 19 0.0395 0.49 6 12.2 0.31 18 4.3040 22.23 Max 16.61 40 0.0767 1.00 24 25.5 0.47 36 5.4535 35.96 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HD21 ASN 19 - HD3 ARG 97 4.24 6 0.10 0.63 + + + *+ + peak 1690 Upper H ASN 33 - H ASP 125 5.50 7 0.07 0.32 + ++ +* ++ peak 1101 Upper HB2 ASN 33 - H ASP 123 3.83 8 0.11 0.43 +++ + ++ * + peak 316 Upper HB3 LEU 47 - HA PHE 50 5.50 15 0.23 0.61 + + ++*++ ++++ + +++ peak 1520 Upper HG LEU 47 - H PHE 50 4.18 17 0.27 0.83 ++*+++++++++ ++ +++ peak 1734 Upper QD1 LEU 47 - H VAL 64 5.50 9 0.15 0.52 ++ + + + ++ + * peak 1323 Upper QD2 LEU 47 - HG2 PRO 48 5.50 10 0.17 0.63 +++++ + + +*+ peak 1547 Upper H GLY 49 - H SER 66 4.31 7 0.19 0.87 ++ * ++ + + peak 1254 Upper H GLY 49 - QG2 VAL 71 4.59 9 0.20 0.68 + + *+ + + + + + peak 1181 Upper HA3 GLY 49 - QG2 VAL 64 4.14 6 0.05 0.24 * + + + + + peak 1756 Upper HA3 GLY 49 - H SER 66 2.93 8 0.07 0.24 ++ ++ +++ * peak 1252 Upper H PHE 50 - H SER 66 4.02 8 0.16 0.97 ++ + *++ ++ peak 359 Upper H GLN 51 - H VAL 64 4.07 9 0.13 0.64 + + *+++ + ++ peak 911 Upper H GLU 67 - HA GLU 85 5.48 8 0.10 0.45 + + ++ ++ + * peak 1474 Upper H GLU 67 - HB3 GLU 85 4.31 9 0.11 0.37 ++ +* + ++ + + peak 17 Upper H GLY 69 - HA LEU 84 5.25 15 0.17 0.62 + + +++++*++++ +++ peak 633 Upper H LEU 76 - HA VAL 100 5.16 9 0.12 0.49 ++ + ++*+ ++ peak 692 Upper H LEU 76 - H ILE 102 5.50 8 0.07 0.28 + + + + +*+ + peak 581 Upper QG2 VAL 79 - H SER 81 5.21 7 0.06 0.19 ++* + + + + peak 486 Upper H TYR 95 - QG2 ILE 119 5.50 12 0.18 0.49 + + +++++* + ++ + peak 1027 Upper H GLU 96 - HA ASN 120 5.50 7 0.13 0.65 + + ++*++ peak 888 Upper HA GLU 96 - H ASN 120 5.50 14 0.21 0.64 +++ +++++ + + +*+ + peak 1371 Upper HB3 MET 111 - H VAL 113 5.46 6 0.07 0.23 + + + ++* peak 904 Upper H VAL 113 - HG13 ILE 119 4.50 20 0.34 0.74 +++++++++++++++++*++ peak 898 Upper HA LYS 114 - HG13 ILE 119 5.50 19 0.24 0.52 + +++++++++++++++*++ peak 2029 Upper HA PHE 132 - H GLU 134 4.06 13 0.10 0.23 ++ ++ +++*++ ++ + peak 174 Upper HA GLU 133 - HG3 GLU 145 5.18 20 0.36 0.73 +++++++++++*++++++++ peak 957 Upper HB3 GLU 133 - HA ILE 150 4.35 10 0.09 0.23 ++++ + *+ ++ + peak 1827 Upper HA LYS 142 - HG2 GLU 145 3.42 20 0.26 0.40 +++++++++++++++++++* peak 758 Upper H ILE 144 - HB THR 146 4.87 8 0.10 0.26 + + + +*++ + peak 1086 Upper QG1 ILE 144 - H LYS 148 5.50 17 0.18 0.30 +++++ ++ ++* +++++++ peak 292 VdW HA THR 39 - CD PRO 40 2.60 7 0.20 0.30 + + + + +* + VdW HA LEU 47 - CD PRO 48 2.60 14 0.23 0.31 + +++++ + +++ *+++ VdW CD2 LEU 47 - C LEU 47 3.10 6 0.08 0.38 * ++ + + + VdW O PRO 48 - C GLY 49 2.80 12 0.25 0.47 ++ +++++ ++ +*+ VdW HA VAL 64 - CD PRO 65 2.60 8 0.16 0.26 +++ ++ * + + VdW CG2 ILE 119 - C ILE 119 2.90 14 0.22 0.33 *++ ++++ + +++++ + VdW O HIS 139 - C LYS 140 2.80 16 0.21 0.24 + +++++++ ++++ ++*+ VdW O HIS 139 - N LYS 142 2.75 17 0.24 0.31 +++++++++ + +++ ++*+ VdW CG2 ILE 144 - CD1 ILE 144 3.00 20 0.26 0.31 +++++++++++*++++++++ VdW CG2 THR 146 - C THR 146 2.90 6 0.15 0.27 + + * + ++ Angle PHI ALA 45 -145.00 -125.00 6 4.14 15.93 + + + ++* Angle PSI PRO 48 133.00 147.00 16 8.74 14.65 +++ ++*++ ++++ + +++ Angle PHI SER 66 -124.00 -76.00 6 3.84 15.97 ++ * + ++ Angle PHI HIS 72 -116.00 -70.00 6 3.35 6.39 * + + +++ Angle PSI LYS 74 148.00 172.00 11 5.22 12.58 + ++ +++*+ + + + Angle PHI VAL 75 -138.00 -108.00 10 4.95 12.34 + ++ ++ *+ + + + Angle PSI LEU 76 104.00 128.00 6 3.65 12.43 * ++ + + + Angle PSI ASP 82 -50.00 -30.00 6 3.14 9.04 + + * + ++ Angle PSI GLU 83 -49.00 -29.00 7 4.18 11.20 + + + + * + + Angle PSI ASN 86 -52.00 -32.00 7 4.13 15.01 + + ++ * + + Angle PHI GLU 96 -153.00 -121.00 7 5.48 23.00 ++ +*+ ++ Angle PSI LYS 114 134.00 164.00 19 9.45 14.01 ++++++++++++++++*+ + Angle PHI THR 115 -163.00 -113.00 19 9.34 12.20 +*++++++++++++ +++++ Angle PSI THR 115 124.00 174.00 8 5.48 20.20 + + + + ++*+ Angle PSI TYR 116 108.00 138.00 20 22.30 25.26 ++++++++++++++*+++++ Angle PHI MET 117 -145.00 -107.00 20 19.03 24.41 ++++++++++++++*+++++ Angle PSI TRP 118 117.00 157.00 20 10.22 15.41 +++++++++*++++++++++ Angle PHI ILE 119 -72.00 -52.00 9 4.98 10.25 ++ ++* + +++ Angle PSI TRP 135 -52.00 -32.00 20 13.83 18.03 +++++*++++++++++++++ Angle PHI LYS 136 -73.00 -53.00 17 6.68 9.58 ++++++++++++ ++++* Angle PSI LYS 136 -52.00 -32.00 7 4.74 9.07 *+ + ++ ++ Angle PHI ARG 137 -74.00 -54.00 12 4.87 12.10 ++ +++ + +++ + *+ Angle PSI ARG 137 -51.00 -31.00 17 6.71 13.37 +++ ++++*++++++++ + Angle PHI LEU 138 -91.00 -71.00 16 6.85 12.51 +++++ ++ *++ +++++ + Angle PSI HIS 139 -41.00 -1.00 20 27.97 35.96 ++++*+++++++++++++++ Angle PHI LYS 140 -70.00 -50.00 20 12.63 14.61 ++++++++++++++++++*+ Angle PSI LYS 142 -49.00 -29.00 20 19.24 22.23 +++++++++++++++++*++ Angle PHI PHE 143 -76.00 -56.00 20 12.57 13.79 ++++++++++++++*+++++ 31 violated distance constraints. 28 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.87 +/- 1.69 A (5.49..11.83 A) Average heavy atom RMSD to mean : 8.47 +/- 1.73 A (6.10..12.40 A)