Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.35 39 0.0323 0.67 6 17.5 0.30 5 2.2109 18.03 2 11.68 44 0.0325 0.60 7 21.3 0.29 10 2.4273 21.07 3 11.68 45 0.0333 0.62 6 21.6 0.32 7 2.1910 19.22 4 11.71 34 0.0329 0.60 8 20.2 0.37 8 2.2764 15.95 5 11.80 38 0.0332 0.69 5 20.9 0.30 11 2.4162 17.76 6 11.87 36 0.0334 0.72 10 21.0 0.33 8 2.2202 17.93 7 12.76 47 0.0341 0.51 10 23.2 0.29 7 2.3348 16.69 8 13.24 46 0.0337 0.61 14 23.7 0.43 8 2.2621 17.40 9 13.78 46 0.0339 0.61 11 25.2 0.44 11 2.5226 22.16 10 14.37 44 0.0356 0.66 13 25.0 0.31 8 2.4518 21.14 11 14.48 43 0.0355 0.68 14 24.6 0.41 15 2.3020 9.09 12 14.59 42 0.0350 0.69 19 25.5 0.40 6 2.1756 17.14 13 14.73 47 0.0351 0.70 18 26.4 0.32 9 2.6148 23.01 14 14.87 43 0.0351 0.64 16 26.9 0.32 13 2.6402 18.04 15 15.04 45 0.0371 0.67 18 24.4 0.34 10 2.5306 15.25 16 15.30 49 0.0363 0.63 13 24.8 0.43 17 2.8270 15.12 17 15.62 59 0.0401 0.71 11 25.0 0.33 13 2.4360 14.08 18 16.55 52 0.0394 1.07 17 27.5 0.47 7 2.3093 14.83 19 17.00 49 0.0345 0.56 21 27.3 0.45 16 3.1504 23.78 20 17.22 49 0.0387 0.64 16 29.1 0.45 14 2.6722 20.56 Ave 13.93 45 0.0351 0.66 13 24.1 0.36 10 2.4486 17.91 +/- 1.92 6 0.0022 0.11 5 2.8 0.06 3 0.2379 3.40 Min 10.35 34 0.0323 0.51 5 17.5 0.29 5 2.1756 9.09 Max 17.22 59 0.0401 1.07 21 29.1 0.47 17 3.1504 23.78 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB HIS 18 - H VAL 79 4.51 13 0.25 0.50 + +++ +++++*+ ++ peak 1486 Upper QB HIS 18 - QQG VAL 79 3.94 13 0.31 0.56 + +++ +++++*+ ++ peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.54 8 0.21 0.48 + +++ + *++ peak 498 Upper HD2 HIS 18 - H SER 81 4.13 8 0.17 0.28 +++ ++ * + + peak 495 Upper HE1 HIS 18 - QE LYS 114 3.42 9 0.21 0.46 + +++ + + *+ + peak 14 Upper HB2 PHE 21 - QG2 THR 115 4.08 18 0.28 0.41 ++++++++++++ +++++ * peak 2644 Upper QD PHE 21 - H GLY 73 4.33 19 0.29 0.44 +++++++*+++++++++++ peak 1907 Upper QD PHE 26 - QB MET 35 4.06 6 0.17 0.36 + + +++* peak 757 Upper HA PRO 29 - QD1 ILE 32 3.76 6 0.13 0.42 + + * + + + peak 2993 Upper HA VAL 31 - H MET 35 4.98 10 0.19 0.50 + + + * +++ ++ + peak 2714 Upper HA ILE 32 - QD1 ILE 32 3.37 8 0.13 0.33 + + + ++ + * + peak 3771 Upper QG1 ILE 32 - H ASN 33 4.22 8 0.12 0.28 + + + + ++ * + peak 349 Upper QD1 ILE 32 - H ASN 33 4.64 7 0.13 0.31 + + * + + + + peak 4204 Upper H ASN 33 - QQD LEU 36 4.38 7 0.16 0.41 + ++ + ++ * peak 351 Upper QB ASN 33 - H ARG 38 3.76 7 0.22 0.60 + ++ *+++ peak 594 Upper HA MET 35 - QQG VAL 79 3.98 8 0.19 0.26 + + + + *+ ++ peak 4265 Upper HA MET 35 - QG2 VAL 79 4.52 7 0.19 0.30 + * ++++ + peak 4265 Upper HA LEU 36 - HG LEU 36 3.41 11 0.17 0.35 ++ ++ ++++ ++ * peak 3072 Upper HA ILE 42 - QQG VAL 75 3.99 19 0.26 0.35 ++++++++ ++++*++++++ peak 2793 Upper HA ILE 42 - QB LEU 76 4.12 7 0.14 0.41 * + ++ + + + peak 2839 Upper QG2 ILE 42 - H LYS 74 4.47 6 0.15 0.26 + * + +++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.56 0.72 +++++++++++++++++*++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.48 0.56 +++++++++*++++++++++ peak 2946 Upper HA ALA 45 - H ARG 104 4.29 7 0.19 0.27 + + + + +*+ peak 9 Upper H THR 46 - QB GLU 105 5.24 20 0.25 0.30 ++++++++++++++*+++++ peak 2072 Upper QQD LEU 47 - HA VAL 100 4.11 19 0.26 0.35 +++++*++++++++++++ + peak 2171 Upper QE PHE 50 - H VAL 98 5.03 8 0.18 0.30 + ++ * +++ + peak 1873 Upper HA ARG 54 - HD1 TRP 130 3.88 6 0.15 0.53 + + +*+ + peak 312 Upper H LEU 59 - HG LEU 59 3.81 9 0.14 0.40 ++ +* + + + + + peak 113 Upper QD1 LEU 59 - QD TYR 95 4.86 7 0.12 0.56 ++ ++ + + * peak 2219 Upper QD2 LEU 59 - QD TYR 95 4.86 10 0.18 0.45 * +++ + ++++ + peak 2198 Upper H ILE 63 - QG2 THR 115 5.43 12 0.19 0.30 +++++ + + + ++ +* peak 990 Upper QG2 ILE 63 - H TYR 116 4.79 13 0.23 0.41 ++++ + +++ ++++ * peak 147 Upper HA GLU 67 - H GLY 69 4.50 7 0.17 0.27 + *+ +++ + peak 636 Upper HA LEU 76 - QQD LEU 76 3.00 6 0.08 0.37 + ++ * + + peak 4017 Upper HB3 LEU 76 - H MET 77 4.14 11 0.13 0.33 + ++ + + +++ *++ peak 91 Upper HB VAL 98 - H THR 115 5.03 10 0.22 0.32 + + + + + + ++* + peak 1919 Upper HB VAL 100 - H GLY 101 3.56 9 0.14 0.33 +*+ + + + + ++ peak 968 Upper QD1 ILE 102 - HA ALA 112 4.68 8 0.19 0.29 ++ + * + ++ + peak 853 Upper QQG VAL 103 - H ASP 106 5.03 20 0.31 0.41 ++++++*+++++++++++++ peak 1988 Upper H ARG 104 - H GLU 109 4.25 20 0.49 0.58 ++++++++++++++*+++++ peak 251 Upper H ASP 106 - H SER 108 4.31 20 0.64 0.72 +++++*++++++++++++++ peak 2020 Upper H ASN 107 - HD22 ASN 107 5.01 11 0.27 0.58 ++ +* +++ ++++ peak 1770 Upper H ASN 107 - H SER 108 3.12 20 0.36 0.47 +++++++++*++++++++++ peak 424 Upper H GLU 109 - H LYS 110 4.31 20 0.30 0.33 +++++++++++++*++++++ peak 2148 Upper H TYR 116 - QE TYR 116 4.83 8 0.15 0.41 ++ ++ + + +* peak 663 Upper HA LYS 121 - QE MET 126 3.44 8 0.21 0.52 + ++ * +++ + peak 4393 Upper HA MET 126 - QE MET 126 4.21 6 0.15 0.31 + + * ++ + peak 4391 Upper HA TRP 130 - HD1 TRP 130 3.88 6 0.13 0.51 + ++ + + * peak 736 Upper QD PHE 132 - H GLU 134 4.54 11 0.18 0.33 +++ + ++++ +* + peak 182 Upper H LEU 138 - QQD LEU 138 3.47 16 0.19 0.25 ++*+++++++ ++ ++ + + peak 3154 Upper H LEU 138 - QD2 LEU 138 3.98 13 0.18 0.29 + ++ +*+ ++ ++ +++ peak 998 Upper QD1 LEU 138 - HE1 HIS 139 3.41 6 0.11 0.40 + ++ * + + peak 727 Upper QE LYS 141 - HA ILE 144 4.19 16 0.26 0.57 + +++++ +++++*++++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 19 0.34 0.47 ++++++++++++++ ++++* peak 2091 VdW CG1 VAL 20 - C VAL 20 2.90 6 0.09 0.26 + * ++++ VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 +++++++++++++++++++* VdW CG2 ILE 32 - C ILE 32 2.90 10 0.16 0.33 + + + ++ *+ + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.26 0.30 ++++++++++*+++++++++ VdW O ASN 120 - C LYS 121 2.80 11 0.23 0.44 ++ + + +* ++ +++ VdW HA ASP 123 - CD PRO 124 2.60 8 0.16 0.31 + ++ *++ + + VdW CG TRP 135 - C TRP 135 2.90 8 0.14 0.26 * + ++ + ++ + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.27 0.29 ++++++++++++++++++*+ Angle PSI THR 39 120.00 150.00 20 17.07 23.78 ++++++++++++++++++*+ Angle PSI PRO 40 116.00 150.00 7 4.83 7.56 * ++ + + + + Angle PHI ILE 42 -128.00 -98.00 12 5.57 7.92 ++ *+++ ++ +++ + Angle PHI VAL 43 -130.00 -110.00 11 4.87 6.88 + + +++ +++* ++ Angle PSI LEU 47 94.00 144.00 19 8.20 10.77 +++++++++ ++++*+++++ Angle PSI CYS 62 148.00 170.00 11 5.29 11.66 ++++ + + + *++ + Angle PHI ILE 63 -151.00 -129.00 13 5.37 11.43 +++++ ++ + + *++ + Angle PHI ASP 106 -81.00 -55.00 17 5.55 9.07 ++++++ ++ ++++ ++*++ Angle PHI SER 108 -88.00 -50.00 20 7.22 9.61 ++++++++++++++*+++++ Angle PSI ASN 120 -9.00 11.00 9 5.02 7.96 + ++ + *++ ++ 55 violated distance constraints. 8 violated van der Waals constraints. 10 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.68 +/- 0.11 A (0.53..0.99 A; 20 structures) Average heavy atom RMSD to mean : 1.23 +/- 0.14 A (1.01..1.56 A; 20 structures)