Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.67 49 14.7 0.59 0 5.0 0.19 5 151.3 27.13 2 6.69 44 13.6 0.58 0 4.8 0.14 6 173.2 26.06 3 6.94 47 13.3 0.58 1 5.8 0.23 5 143.4 30.91 4 7.05 53 14.1 0.58 0 5.9 0.18 4 157.8 29.62 5 7.27 53 15.6 0.57 1 5.6 0.20 6 181.8 28.70 6 7.32 56 15.5 0.57 1 7.0 0.24 8 179.5 27.24 7 7.46 54 15.1 0.57 0 6.5 0.17 5 171.1 30.08 8 7.52 56 15.6 0.58 0 5.8 0.17 5 179.0 30.38 9 7.59 55 15.7 0.58 0 6.2 0.18 5 179.1 31.49 10 7.66 49 16.2 0.58 1 6.8 0.29 7 186.5 26.68 11 7.68 58 15.6 0.58 1 6.2 0.26 6 170.1 31.44 12 7.71 58 15.1 0.58 1 7.0 0.22 5 177.4 31.31 13 7.76 61 15.7 0.58 1 6.3 0.21 5 170.9 32.73 14 7.77 59 16.8 0.58 0 7.0 0.18 7 174.6 27.43 15 7.89 57 15.3 0.59 0 6.6 0.19 7 185.7 31.60 16 7.94 58 15.9 0.58 0 6.8 0.20 5 185.6 30.73 17 7.97 50 14.9 0.67 1 6.2 0.29 6 161.0 30.88 18 8.03 57 16.8 0.66 1 6.2 0.22 6 164.5 31.32 19 8.04 62 17.5 0.67 0 6.5 0.19 5 172.8 27.63 20 8.05 60 16.5 0.58 1 7.1 0.24 3 171.8 32.26 Ave 7.55 55 15.5 0.59 1 6.3 0.21 6 171.8 29.78 +/- 0.42 5 1.0 0.03 1 0.6 0.04 1 11.2 2.01 Min 6.67 44 13.3 0.57 0 4.8 0.14 3 143.4 26.06 Max 8.05 62 17.5 0.67 1 7.1 0.29 8 186.5 32.73 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 - HN THR 26 3.33 20 0.24 0.26 +++*++++++++++++++++ # peak 323 # SUP 4.84 Upper HA TRP 87 - HN ILE 89 4.71 10 0.10 0.18 +++ + + ++ + + * # peak 494 # SUP 0.24 Upper HN GLN 90 - HA ALA 91 4.18 20 0.25 0.32 +++++*++++++++++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.91 7 0.07 0.21 + * + ++ ++ # peak 531 # SUP 2.76 Upper QD1 ILE 89 - HN MET 96 4.89 20 0.22 0.27 ++++++++*+++++++++++ # peak 726 # SUP 1.50 Upper QD1 ILE 89 - HN GLN 90 4.84 13 0.13 0.21 ++ +++ +++ ++++ * # peak 760 # SUP 5.12 Upper HA LEU 67 - HN ASN 69 5.13 7 0.09 0.24 + +*+ +++ # peak 864 # SUP 2.61 Upper HG LEU 63 - HN ALA 64 5.09 8 0.10 0.30 ++ + *+ ++ + # peak 896 # SUP 6.31 Upper QD2 LEU 63 - HN ALA 64 4.61 9 0.10 0.29 ++ + +++ ++ * # peak 898 # SUP 5.34 Upper HN LEU 63 - HG LEU 63 3.62 11 0.14 0.30 ++ + +++* ++ + + # peak 906 # SUP 6.93 Upper HN CYS 50 - HN CYS 53 5.24 12 0.15 0.34 +++*++ +++ + + + # peak 973 # SUP 0.99 Upper HN LYS+ 33 - HG2 LYS+ 33 4.07 11 0.12 0.28 + +++ + + +*++ + # peak 1099 # SUP 3.25 Upper HN ASN 35 - HA GLU- 36 4.50 20 0.46 0.48 +++++++++++++++++*++ # peak 1115 # SUP 3.84 Upper HN CYS 21 - QD2 LEU 73 4.88 9 0.16 0.49 + + + +++ ++ * # peak 1169 # SUP 0.99 Upper HN ASP- 78 - HA GLU- 79 4.74 19 0.19 0.22 +++++ +++++++++++*++ # peak 1245 # SUP 3.62 Upper HA PHE 59 - HN PHE 60 3.39 20 0.22 0.24 ++*+++++++++++++++++ # peak 1282 # SUP 3.92 Upper HN THR 118 - HG12 ILE 119 3.94 12 0.11 0.20 + +++ +++++ +*+ # peak 1286 # SUP 4.31 Upper QE LYS+ 33 - HN ALA 34 4.65 9 0.07 0.14 +++ + + + ++ * # peak 1305 # SUP 5.07 Upper HB ILE 19 - QD1 ILE 19 3.05 16 0.11 0.15 +*+++ ++ +++++++++ # peak 94 # SUP 3.89 Upper HA THR 26 - HB THR 26 2.58 20 0.16 0.20 +*++++++++++++++++++ # peak 166 # SUP 2.81 Upper HA ARG+ 54 - HG2 ARG+ 54 3.36 17 0.16 0.21 ++++++*++++++++++ # peak 540 # SUP 4.30 Upper HA LYS+ 74 - HG3 LYS+ 74 3.36 19 0.14 0.17 ++++++++++++ +++++*+ # peak 855 # SUP 5.27 Upper HA LYS+ 99 - QD LYS+ 99 3.60 6 0.08 0.34 * + + + ++ # peak 1161 # SUP 5.82 Upper HA LYS+ 99 - QE LYS+ 99 3.94 7 0.09 0.29 + +++ + * + # peak 1188 # SUP 5.88 Upper HA LEU 115 - HG LEU 115 3.39 6 0.08 0.29 + + + * ++ # peak 1459 # SUP 5.27 Upper HA LEU 123 - QD1 LEU 123 3.14 14 0.20 0.67 + +++ +++++ ++++* # peak 1580 # SUP 5.74 Upper HB2 LEU 123 - QD1 LEU 123 3.07 10 0.08 0.14 +++ ++++ *++ # peak 1601 # SUP 5.63 Upper HA LYS+ 121 - HD3 LYS+ 121 3.64 10 0.07 0.21 + ++ ++ ++*++ # peak 1675 # SUP 6.66 Upper HB2 CYS 21 - HD2 HIS 22 4.53 12 0.12 0.26 + ++ ++ +++ + + +* # peak 2355 # SUP 3.58 Upper HB3 CYS 21 - HD2 HIS 22 4.57 6 0.05 0.19 + + + + + * # peak 2363 # SUP 3.91 Upper QG2 VAL 83 - HD1 TRP 87 3.62 7 0.08 0.23 + *+ + + + + # peak 2472 # SUP 0.73 Upper QG2 ILE 56 - QD1 ILE 56 3.03 17 0.14 0.19 +++++++*+ +++ + ++++ # peak 2492 # SUP 3.74 Upper HN ILE 56 - QG2 ILE 56 3.23 17 0.18 0.31 *++++++++ +++ + ++++ # peak 2497 # SUP 5.20 Upper HB2 LYS+ 38 - HN THR 39 3.69 20 0.41 0.49 +++++++*++++++++++++ # peak 2530 # SUP 5.13 Upper QD2 LEU 40 - QG2 VAL 70 3.54 7 0.06 0.18 + *+ + ++ + # peak 2558 # SUP 3.73 Upper HB2 PRO 52 - HB3 CYS 53 4.39 20 0.24 0.34 ++++++++++*+++++++++ # peak 2631 # SUP 4.12 Upper HN ARG+ 54 - HG2 ARG+ 54 3.85 16 0.15 0.27 * ++++ + +++ +++++++ # peak 2673 # SUP 5.96 Upper QE PHE 59 - HA LEU 115 4.19 16 0.13 0.23 ++++ + +++++*+++++ # peak 2677 # SUP 1.50 Upper QD1 ILE 56 - HN ALA 57 4.19 11 0.12 0.25 +++ + +*+ ++ + + # peak 2694 # SUP 3.41 Upper QD1 LEU 67 - HG2 PRO 68 3.49 12 0.12 0.24 +++ + ++*+ ++ + + # peak 2815 # SUP 1.57 Upper HG LEU 40 - QG2 VAL 70 3.56 6 0.06 0.20 + +* +++ # peak 2860 # SUP 3.24 Upper HA PHE 72 - HG LEU 73 3.82 8 0.08 0.23 + + +++ *+ + # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 4.04 20 0.25 0.45 +++++++++++++*++++++ # peak 2878 # SUP 5.49 Upper HB3 PHE 72 - QD2 LEU 73 3.89 11 0.12 0.27 + +++ ++ * ++++ # peak 2880 # SUP 6.18 Upper HB VAL 83 - HN ALA 84 3.62 7 0.10 0.37 + + + *++ + # peak 2929 # SUP 4.95 Upper HB2 ASP- 86 - HE3 TRP 87 3.77 11 0.12 0.19 +++ ++ * + + +++ # peak 2946 # SUP 3.63 Upper HB2 TRP 87 - HE3 TRP 87 3.61 20 0.44 0.49 ++++++++++*+++++++++ # peak 2950 # SUP 3.39 Upper HA ILE 89 - QD1 ILE 89 3.48 11 0.14 0.26 ++++*++ + + + + # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN ALA 91 4.32 7 0.17 0.52 ++ ++ + * + # peak 2960 # SUP 2.49 Upper HD1 TRP 87 - QG2 ILE 89 3.94 6 0.07 0.27 + + + + * + # peak 2965 # SUP 0.75 Upper HN TRP 87 - QD1 ILE 89 4.30 16 0.25 0.39 +++ ++++++++++++ * # peak 2988 # SUP 2.39 Upper QD1 ILE 89 - HB THR 94 4.02 13 0.11 0.18 ++ *++ +++ ++++ + # peak 3023 # SUP 0.75 Upper HB2 PHE 45 - HB THR 94 3.85 13 0.17 0.35 *+ +++ +++ ++++ + # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.63 14 0.18 0.41 ++ +++ *+++++++ + # peak 3027 # SUP 3.30 Upper QD1 ILE 89 - QG2 THR 94 3.42 13 0.13 0.29 ++ +++ +++ ++*+ + # peak 3044 # SUP 0.75 Upper QD1 ILE 89 - HB2 MET 96 4.29 20 0.20 0.27 *+++++++++++++++++++ # peak 3054 # SUP 1.50 Upper QG2 THR 94 - HG2 MET 96 4.20 6 0.08 0.21 + * ++ ++ # peak 3058 # SUP 1.32 Upper QE PHE 95 - HB2 LEU 115 4.03 6 0.07 0.24 + + + + *+ # peak 3249 # SUP 1.50 Upper HN LEU 115 - HG LEU 115 4.20 8 0.09 0.33 + + +++ * ++ # peak 3254 # SUP 6.24 Upper QD1 LEU 63 - HB2 GLN 116 4.33 14 0.12 0.21 + +++ +*+ +++ + +++ # peak 3265 # SUP 2.88 Upper HA ILE 119 - QB ALA 120 4.40 20 0.58 0.59 ++++++++++++++++++*+ # peak 3304 # SUP 4.79 Upper QD PHE 59 - HG12 ILE 119 3.84 20 0.23 0.36 ++++++++++++++++++*+ # peak 3319 # SUP 2.00 Upper QD1 ILE 119 - HN HIS 122 3.86 20 0.26 0.35 +++*++++++++++++++++ # peak 3326 # SUP 1.66 Upper QD PHE 97 - HA ILE 119 4.34 20 0.25 0.39 ++++++++++++++*+++++ # peak 141 # SUP 0.75 Upper HB2 PRO 58 - QD PHE 59 4.54 7 0.09 0.29 + ++ + + * + # peak 153 # SUP 2.69 Upper QG1 VAL 42 - QD PHE 95 4.48 7 0.06 0.21 + ++ +*+ + # peak 248 # SUP 0.75 Angle PSI CYS 53 308.00 328.00 7 3.78 7.61 ++ + *+ + + Angle PSI ASP- 86 324.00 344.00 9 4.24 7.42 ++ + + +++ + * Angle PHI ALA 91 230.00 276.00 7 3.70 10.19 ++ ++ + * + Angle PSI ALA 91 120.00 154.00 20 28.49 30.26 ++++++++++++++*+++++ Angle PHI MET 92 226.00 270.00 20 29.05 32.73 ++++++++++++*+++++++ Angle PSI MET 92 103.00 165.00 13 10.70 17.53 ++ *++ +++ ++++ + Angle PSI PRO 93 128.00 154.00 7 7.64 17.83 +* ++ + + + Angle PHI THR 94 210.00 250.00 7 3.73 12.14 +* ++ + + + Angle PSI PHE 95 122.00 144.00 12 5.16 6.21 ++ ++*+ +++ + ++ 66 violated distance constraints. 9 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.67 +/- 0.13 A (0.53..0.95 A) Average heavy atom RMSD to mean : 1.06 +/- 0.11 A (0.92..1.26 A)