Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.99 55 14.7 0.40 2 7.1 0.29 3 101.6 6.66 2 4.25 44 13.3 0.54 1 7.3 0.29 5 121.0 12.78 3 4.48 52 14.2 0.58 2 7.9 0.26 4 113.0 14.78 4 4.48 49 13.9 0.55 4 8.5 0.25 4 114.0 12.31 5 4.50 48 14.5 0.54 3 8.1 0.25 3 118.8 12.64 6 4.82 51 14.5 0.50 3 7.4 0.29 7 129.1 13.39 7 4.91 45 13.5 1.10 0 6.0 0.18 5 111.9 14.15 8 4.92 52 15.1 0.54 2 7.5 0.26 4 108.6 16.14 9 4.95 63 16.4 0.61 1 8.5 0.29 4 120.1 11.72 10 4.98 49 14.2 0.62 2 7.7 0.24 5 115.5 11.78 11 5.07 67 16.8 0.46 4 8.3 0.29 4 120.8 11.36 12 5.19 62 16.3 0.44 6 9.5 0.26 3 99.4 11.05 13 5.19 52 16.1 0.78 1 7.5 0.23 3 103.3 10.95 14 5.34 50 15.7 0.62 6 7.9 0.38 5 121.0 13.82 15 5.48 49 15.5 0.55 4 8.9 0.24 5 110.5 14.36 16 5.54 65 18.0 0.63 2 7.9 0.30 5 120.3 6.81 17 5.61 53 15.3 0.55 4 8.8 0.36 8 134.6 12.18 18 5.62 67 16.1 0.51 5 9.7 0.29 7 161.0 11.64 19 5.68 62 16.7 0.62 2 8.7 0.23 3 115.8 10.73 20 5.73 54 15.5 0.43 4 10.7 0.30 6 129.3 7.34 Ave 5.04 54 15.3 0.58 3 8.2 0.27 5 118.5 11.83 +/- 0.49 7 1.2 0.15 2 1.0 0.04 1 13.2 2.47 Min 3.99 44 13.3 0.40 0 6.0 0.18 3 99.4 6.66 Max 5.73 67 18.0 1.10 6 10.7 0.38 8 161.0 16.14 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLU- 25 - HD21 ASN 28 4.43 6 0.06 0.27 + + + + +* # peak 318 # SUP 1.37 Upper HN LYS+ 38 - HN THR 39 3.41 6 0.08 0.28 + + + *+ + # peak 350 # SUP 5.51 Upper HA THR 46 - HN THR 77 4.40 10 0.09 0.20 + +++ +++ *+ + # peak 462 # SUP 1.22 Upper HA TRP 87 - HN ILE 89 4.40 20 0.22 0.37 ++++++++++++++++++*+ # peak 494 # SUP 0.80 Upper HN LEU 123 - HG LEU 123 3.62 9 0.08 0.37 ++ + + * +++ + # peak 596 # SUP 5.82 Upper HN LYS+ 121 - QD1 LEU 123 4.26 13 0.14 0.31 ++++* ++++++ + + # peak 612 # SUP 2.21 Upper HB VAL 41 - HN LEU 98 4.13 11 0.13 0.34 ++ ++ ++ + + + *+ # peak 708 # SUP 4.46 HN LEU 98 - HG12 ILE 103 # SUP 2.49 Upper HB3 GLN 90 - HN ALA 91 3.94 11 0.13 0.78 + + +++ ++* + + + # peak 744 # SUP 4.95 Upper HN TRP 87 - QB ALA 88 4.59 9 0.12 0.31 + *++ +++ + + # peak 773 # SUP 2.15 Upper QD2 LEU 73 - HN LYS+ 74 3.89 6 0.15 0.62 + ++ + * + # peak 837 # SUP 6.04 Upper HG LEU 63 - HN ALA 64 4.75 7 0.13 0.37 + + *+ + + + # peak 896 # SUP 6.89 Upper HN CYS 50 - HN CYS 53 4.89 6 0.11 0.50 + + +* + + # peak 973 # SUP 0.75 Upper QD1 LEU 40 - HN VAL 42 4.65 14 0.13 0.20 +++ ++++ +++++ *+ # peak 1021 # SUP 0.92 Upper HG LEU 40 - HN VAL 41 3.76 14 0.13 0.29 +++ ++++ +++ +* ++ # peak 1027 # SUP 4.00 Upper HN CYS 21 - QD2 LEU 73 4.56 20 0.22 0.28 +++++++++++++++++*++ # peak 1169 # SUP 1.60 QD1 ILE 19 - HN CYS 21 # SUP 0.89 Upper HB ILE 19 - HN LYS+ 74 4.70 7 0.08 0.25 +* + + + + + # peak 1241 # SUP 2.61 Upper HA THR 23 - HN LEU 80 4.14 9 0.10 0.25 + + + + + * +++ # peak 1304 # SUP 1.19 HA ASP- 78 - HN LEU 80 # SUP 2.46 Upper HB ILE 19 - QD1 ILE 19 2.91 11 0.10 0.22 ++ +*+ + + ++ + + # peak 94 # SUP 3.99 Upper HA GLU- 29 - HB2 GLU- 29 2.87 17 0.12 0.17 * +++++++++ +++++++ # peak 193 # SUP 4.82 Upper HB3 LEU 63 - QD2 LEU 63 3.11 7 0.04 0.11 + + ++ * + + # peak 671 # SUP 5.89 Upper HA LYS+ 74 - QE LYS+ 74 2.96 8 0.09 0.34 ++ ++ +*++ # peak 857 # SUP 4.93 Upper HA LYS+ 81 - QG LYS+ 81 3.16 11 0.08 0.15 ++ ++++ ++ *+ + # peak 951 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.85 19 0.17 0.20 +++++*+++++++++ ++++ # peak 1201 # SUP 3.25 Upper HA VAL 108 - QG2 VAL 108 3.07 7 0.05 0.14 ++*+ + + + # peak 1349 # SUP 3.30 Upper HB2 GLN 116 - HG2 GLN 116 2.70 7 0.07 0.20 + + ++ *+ + # peak 1489 # SUP 5.08 Upper HA ILE 119 - QD1 ILE 119 3.45 20 0.23 0.25 ++++++++++++++*+++++ # peak 1502 # SUP 5.87 Upper HA LEU 123 - QD1 LEU 123 3.00 10 0.20 1.10 + + * ++++++ + # peak 1580 # SUP 5.97 Upper HA LEU 123 - QD2 LEU 123 3.00 9 0.13 0.36 + + + ++++* + # peak 1581 # SUP 4.75 Upper HB3 MET 92 - HB3 PRO 93 3.57 9 0.11 0.38 +++ +* + + ++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HA GLN 17 - QB ALA 64 3.23 6 0.08 0.20 + +++ * + # peak 2307 # SUP 1.22 Upper HB3 CYS 21 - QD1 LEU 73 4.09 9 0.10 0.22 ++ + * + +++ + # peak 2360 # SUP 1.38 Upper HB3 TRP 27 - HN ASN 28 3.94 11 0.12 0.28 ++ + ++ + *+ +++ # peak 2431 # SUP 6.06 Upper HA GLU- 29 - HN GLN 30 3.32 20 0.22 0.25 ++++++++++*+++++++++ # peak 2441 # SUP 5.66 Upper HG3 GLN 30 - HE21 GLN 30 3.94 17 0.17 0.22 +*++ +++++++ +++++ + # peak 2452 # SUP 3.67 Upper HD21 ASN 28 - QD1 LEU 31 4.05 7 0.08 0.27 + + * + + ++ # peak 2460 # SUP 0.47 Upper HE22 GLN 30 - QD2 LEU 31 3.99 6 0.09 0.38 *++ + ++ # peak 2477 # SUP 3.21 Upper QG2 ILE 56 - HA ALA 110 3.50 7 0.07 0.19 ++ * +++ + # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper HB2 LYS+ 38 - HN THR 39 3.53 15 0.16 0.31 ++++++++++*+ ++ + # peak 2530 # SUP 5.59 Upper HG LEU 40 - QG2 VAL 70 3.61 8 0.08 0.26 + + ++ ++ + * # peak 2556 # SUP 4.04 Upper QG1 VAL 42 - QD PHE 60 3.17 6 0.07 0.24 * ++ + + + # peak 2587 # SUP 2.00 Upper HB2 TRP 49 - HD1 TRP 49 3.65 19 0.20 0.28 ++++ +++++++*+++++++ # peak 2622 # SUP 4.65 Upper QB ALA 84 - HA SER 85 3.44 9 0.08 0.18 + +++ *++ + + # peak 2747 # SUP 0.02 HB THR 77 - QB ALA 84 # SUP 0.02 QB ALA 84 - HA ASP- 86 # SUP 0.02 QB ALA 84 - HA TRP 87 # SUP 0.02 Upper QB ALA 120 - HN ALA 124 2.94 7 0.09 0.62 + + *+ ++ + # peak 2751 # SUP 0.49 QB ALA 120 - HN LEU 123 # SUP 1.26 Upper HA PHE 72 - HG LEU 73 3.64 8 0.08 0.15 ++ +*++ ++ # peak 2877 # SUP 2.51 Upper QG2 ILE 89 - QG GLN 90 3.81 9 0.09 0.22 + +*+ +++ + + # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper HN PHE 45 - HB THR 94 4.42 6 0.06 0.17 + *++ + + # peak 3027 # SUP 3.30 Upper QD1 LEU 63 - HB3 PHE 95 3.88 6 0.07 0.16 ++ + * + + # peak 3040 # SUP 0.96 Upper HB2 MET 96 - HN PHE 97 4.15 10 0.09 0.17 + + + +++ *+ ++ # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 4.13 18 0.20 0.42 +++++ ++++++ +++++*+ # peak 3077 # SUP 3.80 Upper HN ILE 103 - HG12 ILE 103 3.54 6 0.06 0.20 +*+ + + + # peak 3120 # SUP 6.92 Upper HN LEU 115 - HG LEU 115 4.01 8 0.11 0.34 ++ + +++ *+ # peak 3254 # SUP 7.34 Upper QE PHE 59 - QD2 LEU 115 3.03 11 0.09 0.22 +* ++++++++ + # peak 3259 # SUP 2.80 Upper HD1 TRP 27 - QD2 LEU 31 4.02 6 0.07 0.16 *+ ++ + + # peak 68 # SUP 1.55 Upper QD PHE 45 - HB2 MET 96 4.66 9 0.10 0.18 + ++++ * + ++ # peak 96 # SUP 2.00 Upper QD PHE 60 - QB ALA 64 3.61 6 0.07 0.23 + + + +*+ # peak 139 # SUP 0.94 Upper QD PHE 97 - HB2 LEU 104 3.83 6 0.06 0.15 + + + * ++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HN LEU 115 4.45 20 0.43 0.58 ++*+++++++++++++++++ # peak 148 # SUP 2.14 Upper QD PHE 59 - HA ILE 119 4.26 18 0.21 0.31 +++ ++++++++*+ +++++ # peak 150 # SUP 1.50 Upper QE PHE 59 - QD1 LEU 115 4.24 10 0.16 0.41 ++ + + +++ +* + # peak 166 # SUP 2.96 Upper QD PHE 72 - QD2 LEU 73 4.41 12 0.14 0.33 ++ +++*+++ + + + # peak 187 # SUP 5.21 Angle PHI ALA 91 215.00 281.00 6 3.35 7.47 + + + * + + Angle PSI ALA 91 131.00 161.00 20 9.13 13.82 +++++++++++++*++++++ Angle PHI MET 92 230.00 272.00 20 9.09 13.12 +++++*++++++++++++++ Angle PSI MET 92 101.00 153.00 11 7.86 16.14 + + +*+ +++ + + + Angle PSI PRO 93 115.00 149.00 9 3.27 8.21 ++ + + * + + + + 60 violated distance constraints. 5 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.13 +/- 0.22 A (0.82..1.72 A) Average heavy atom RMSD to mean : 1.50 +/- 0.17 A (1.22..1.84 A)