Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.49 66 18.6 0.64 2 7.9 0.22 6 186.5 26.85 2 8.59 69 19.2 0.56 2 7.7 0.24 7 192.9 26.06 3 8.66 65 19.0 0.55 3 8.6 0.23 7 200.2 30.18 4 8.75 67 19.4 0.58 4 9.8 0.24 7 207.4 25.99 5 9.01 74 19.2 0.59 3 9.3 0.31 6 196.1 28.62 6 9.08 70 19.5 0.64 2 9.3 0.28 9 214.1 28.31 7 9.12 77 20.7 0.65 2 8.9 0.26 6 190.1 26.26 8 9.26 82 21.2 0.59 3 8.9 0.31 5 188.3 26.76 9 9.40 77 20.2 0.60 3 10.0 0.27 6 211.9 28.42 10 9.40 72 20.3 0.58 4 10.1 0.27 9 198.7 27.76 11 9.40 69 20.6 0.74 2 9.0 0.21 5 183.2 26.97 12 9.46 76 20.1 0.56 6 9.8 0.33 7 211.7 26.89 13 9.46 76 21.3 0.71 2 9.2 0.23 6 170.1 29.64 14 9.50 80 21.1 0.57 3 9.2 0.26 6 201.8 28.17 15 9.64 67 19.7 0.68 4 9.5 0.30 9 205.8 27.28 16 9.69 70 20.7 0.63 5 10.1 0.26 9 225.6 28.22 17 9.69 80 21.6 0.58 3 10.2 0.26 7 200.5 28.63 18 9.75 85 21.8 0.74 3 9.2 0.31 6 200.5 27.32 19 9.90 75 20.4 0.68 3 10.1 0.27 9 203.8 28.09 20 10.04 76 21.5 0.57 4 9.7 0.26 8 201.9 27.89 Ave 9.31 74 20.3 0.62 3 9.3 0.27 7 199.6 27.72 +/- 0.43 6 0.9 0.06 1 0.7 0.03 1 12.0 1.09 Min 8.49 65 18.6 0.55 2 7.7 0.21 5 170.1 25.99 Max 10.04 85 21.8 0.74 6 10.2 0.33 9 225.6 30.18 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 3.27 20 0.35 0.36 ++++*+++++++++++++++ # peak 323 # SUP 4.84 Upper HA PRO 68 - HN VAL 70 4.60 16 0.14 0.40 +++++++ + +*++++++ # peak 430 # SUP 1.06 Upper HA LEU 71 - HN LEU 73 4.62 19 0.21 0.43 ++ +++++*+++++++++++ # peak 443 # SUP 1.33 HA VAL 43 - HN LEU 73 # SUP 0.37 Upper HN GLN 90 - HA ALA 91 4.11 20 0.36 0.47 ++++++++++++*+++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.84 7 0.07 0.24 ++ + + * + + # peak 531 # SUP 2.76 Upper HN LEU 123 - HG LEU 123 3.81 11 0.14 0.30 ++++ ++ + * + ++ # peak 596 # SUP 5.81 Upper HN GLN 116 - HG2 GLN 116 4.00 11 0.10 0.34 ++++ + + ++ + *+ # peak 620 # SUP 5.67 Upper HN ILE 103 - HG13 ILE 103 4.25 10 0.10 0.31 ++ + +*+ ++ ++ # peak 635 # SUP 6.15 Upper HN PHE 97 - QG2 ILE 103 4.60 7 0.08 0.34 + + +++ *+ # peak 718 # SUP 1.29 QD2 LEU 40 - HN PHE 97 # SUP 1.08 Upper HN MET 96 - QD2 LEU 115 4.95 12 0.14 0.40 + +++++ + *++ + + # peak 725 # SUP 0.81 Upper QD1 ILE 89 - HN MET 96 4.80 20 0.28 0.38 ++++++++++++++++++*+ # peak 726 # SUP 1.50 Upper QG GLN 90 - HN MET 92 4.53 6 0.12 0.43 + * + ++ + # peak 738 # SUP 0.81 Upper HN TRP 87 - HB3 TRP 87 3.50 19 0.14 0.18 ++++++++++++*+ +++++ # peak 772 # SUP 3.37 Upper QD2 LEU 80 - HN LYS+ 81 4.46 11 0.11 0.23 ++ ++++* ++ + + # peak 801 # SUP 3.83 Upper HA LEU 67 - HN ASN 69 5.04 13 0.12 0.34 + ++ ++ +*++ ++++ # peak 864 # SUP 2.61 Upper HB2 LEU 63 - HN LYS+ 65 4.41 20 0.35 0.42 ++++++++*+++++++++++ # peak 890 # SUP 1.89 Upper HN LEU 63 - HG LEU 63 3.56 9 0.17 0.47 + +++ * ++ + + # peak 906 # SUP 6.97 Upper HN ARG+ 54 - HG2 ARG+ 54 3.79 7 0.07 0.25 + + + + + *+ # peak 945 # SUP 6.61 Upper HN PHE 45 - QD1 ILE 89 4.69 12 0.11 0.23 * + + ++++++ +++ # peak 970 # SUP 1.06 HN PHE 45 - QG2 VAL 83 # SUP 0.75 Upper HN CYS 50 - HN CYS 53 5.15 10 0.12 0.29 + + + + + + * +++ # peak 973 # SUP 0.99 Upper HN VAL 43 - HA MET 96 4.94 18 0.14 0.27 +++++++ +++*++ +++++ # peak 1011 # SUP 1.50 Upper QB ALA 34 - HN LEU 40 4.05 11 0.12 0.22 + ++ + ++++ ++ * # peak 1038 # SUP 1.52 Upper HB3 GLN 30 - HN GLN 32 4.79 8 0.10 0.29 + *++ ++++ # peak 1092 # SUP 2.35 Upper HN ASN 35 - HA GLU- 36 4.42 20 0.55 0.60 ++++++++*+++++++++++ # peak 1115 # SUP 3.84 Upper HE1 TRP 27 - QG2 VAL 43 4.20 20 0.15 0.20 +++++++++*++++++++++ # peak 1140 # SUP 0.95 Upper HN CYS 21 - QD2 LEU 73 4.80 9 0.14 0.37 ++++ + + *++ # peak 1169 # SUP 0.99 Upper HN ILE 119 - HN HIS 122 4.44 16 0.14 0.22 ++++++ ++ +*++++ + + # peak 1173 # SUP 1.34 Upper HN ASP- 44 - QE PHE 59 4.88 17 0.15 0.23 +++++++++++ ++ +++ * # peak 1209 # SUP 0.75 Upper QG2 ILE 89 - HN ALA 91 3.90 10 0.10 0.19 + +++ ++ + *+ + # peak 1231 # SUP 1.60 Upper HN ASP- 78 - HB3 LEU 80 4.63 16 0.15 0.28 ++*+ ++++ +++++++ + # peak 1243 # SUP 0.52 Upper HA PHE 59 - HN PHE 60 3.33 20 0.23 0.30 +++++++++*++++++++++ # peak 1282 # SUP 3.92 Upper HN LEU 80 - HG LEU 80 3.71 7 0.08 0.26 +* + ++ + + # peak 1313 # SUP 5.56 Upper HB ILE 19 - QD1 ILE 19 3.03 17 0.13 0.17 ++*++ ++ ++++++++++ # peak 94 # SUP 3.76 Upper HA THR 26 - HB THR 26 2.56 20 0.22 0.37 +++++++++*++++++++++ # peak 166 # SUP 2.81 Upper HA ARG+ 54 - HG2 ARG+ 54 3.33 18 0.20 0.28 +++++ ++++++++++* ++ # peak 540 # SUP 4.62 Upper HA LEU 73 - QD2 LEU 73 3.21 7 0.05 0.17 +++* +++ # peak 831 # SUP 5.39 Upper HA LYS+ 74 - HG3 LYS+ 74 3.34 19 0.17 0.28 ++++++*++++++++++ ++ # peak 855 # SUP 5.27 Upper HA LYS+ 99 - QD LYS+ 99 3.57 13 0.17 0.34 ++ ++++++++ +* + # peak 1161 # SUP 5.82 Upper HB2 LYS+ 99 - QD LYS+ 99 2.58 10 0.10 0.24 *+ +++++ + + + # peak 1167 # SUP 4.62 Upper HB3 LYS+ 99 - QE LYS+ 99 2.80 6 0.05 0.13 + +++ + * # peak 1189 # SUP 4.90 Upper HB ILE 103 - QD1 ILE 103 2.97 10 0.11 0.25 + + +++++* ++ # peak 1257 # SUP 4.90 Upper HB2 LEU 104 - QD1 LEU 104 2.88 8 0.09 0.29 *++ ++ +++ # peak 1291 # SUP 5.31 Upper HA LEU 123 - QD1 LEU 123 3.11 13 0.23 0.74 +++ +++ ++* + + ++ # peak 1580 # SUP 6.03 Upper HA LEU 123 - QD2 LEU 123 3.11 7 0.09 0.46 + + + + * ++ # peak 1581 # SUP 4.76 Upper HB2 LEU 123 - QD1 LEU 123 3.04 9 0.08 0.17 ++++ + +++ * # peak 1601 # SUP 5.92 Upper HA GLN 17 - QB ALA 64 3.36 7 0.08 0.22 + ++ * + ++ # peak 2307 # SUP 1.22 Upper QG2 VAL 18 - HG2 LYS+ 65 3.14 6 0.09 0.26 +++ + +* # peak 2314 # SUP 0.24 HB3 LEU 40 - QG1 VAL 41 # SUP 3.65 Upper HA SER 82 - QB ALA 84 3.90 20 0.28 0.35 ++++++++++++++++++*+ # peak 2407 # SUP 1.87 Upper HA GLU- 29 - HN GLN 30 3.45 18 0.13 0.18 ++++++ +++++++*++++ # peak 2441 # SUP 5.33 Upper QG2 ILE 56 - HA ALA 110 3.64 6 0.08 0.19 + * + + ++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.64 Upper HB2 LYS+ 38 - HN THR 39 3.66 20 0.44 0.54 ++++++++*+++++++++++ # peak 2530 # SUP 5.30 Upper QB ALA 91 - HN MET 92 3.53 17 0.11 0.13 + * ++ +++++++++++++ # peak 2542 # SUP 3.44 Upper QD2 LEU 40 - QG2 VAL 70 3.51 15 0.14 0.23 ++ + ++++++ +++ *++ # peak 2558 # SUP 3.74 Upper HB2 TRP 49 - HD1 TRP 49 3.80 15 0.10 0.13 ++ ++ ++++++ ++*+ + # peak 2622 # SUP 3.78 Upper QB ALA 47 - QB CYS 50 3.89 9 0.10 0.31 + + + + + + * ++ # peak 2627 # SUP 3.20 Upper HB3 PRO 52 - QB PHE 55 4.14 8 0.08 0.17 + ++ * ++ + + # peak 2632 # SUP 0.75 Upper HD2 PRO 52 - HN ARG+ 54 3.99 19 0.22 0.39 +++++++*+++++++ ++++ # peak 2644 # SUP 1.77 Upper HA PHE 60 - QD1 LEU 63 3.51 10 0.13 0.37 + + + ++ +++ +* # peak 2736 # SUP 3.10 Upper HN ASP- 62 - HB2 LEU 63 4.59 10 0.12 0.28 ++ ++++ + +*+ # peak 2771 # SUP 4.54 Upper QD1 LEU 67 - HG2 PRO 68 3.46 16 0.18 0.34 +++++++*+++++ + ++ # peak 2815 # SUP 1.57 Upper HB2 PHE 72 - QD2 LEU 73 4.00 20 0.23 0.31 +++++++++++++++*++++ # peak 2878 # SUP 4.96 Upper HB2 GLU- 79 - HN LEU 80 3.71 7 0.07 0.15 + + + + + *+ # peak 2910 # SUP 4.93 Upper HE3 TRP 27 - QD2 LEU 80 3.88 8 0.08 0.22 * + ++ + ++ + # peak 2917 # SUP 4.66 Upper HB2 ASP- 86 - HE3 TRP 87 3.74 7 0.10 0.20 ++ + ++* + # peak 2946 # SUP 3.63 Upper HB2 TRP 87 - HE3 TRP 87 3.58 19 0.50 0.58 +++++++++*++++ +++++ # peak 2950 # SUP 3.39 Upper HA ILE 89 - QD1 ILE 89 3.45 20 0.32 0.37 +++++++++*++++++++++ # peak 2957 # SUP 5.98 Upper QD1 ILE 89 - HB2 MET 96 4.26 6 0.07 0.17 +* ++ + + # peak 3054 # SUP 1.50 Upper HN VAL 41 - QB LEU 98 4.35 6 0.06 0.16 +*++ ++ # peak 3083 # SUP 2.30 Upper QG2 ILE 103 - HN LEU 104 3.78 17 0.28 0.46 ++++ ++*++++++ ++++ # peak 3117 # SUP 5.44 Upper HN ILE 103 - HB ILE 103 3.37 10 0.07 0.19 * + ++++++ ++ # peak 3118 # SUP 6.15 Upper HN ILE 103 - HG12 ILE 103 3.68 10 0.29 0.68 ++ + +++ *+ ++ # peak 3120 # SUP 7.26 Upper HA ILE 103 - HG13 ILE 103 3.97 10 0.11 0.28 + + +++++* ++ # peak 3129 # SUP 5.40 Upper HN LEU 104 - QD1 LEU 104 4.28 6 0.06 0.15 ++ + *+ + # peak 3140 # SUP 6.83 Upper QD PHE 97 - HB VAL 107 4.14 6 0.06 0.20 + *+ ++ + # peak 3174 # SUP 1.74 Upper HB3 ASP- 62 - HD3 LYS+ 112 4.29 7 0.08 0.25 + + + + * ++ # peak 3223 # SUP 0.75 Upper QD1 LEU 63 - HG2 GLN 116 4.11 7 0.07 0.22 +++ ++ + * # peak 3266 # SUP 3.07 Upper QE PHE 59 - HB THR 118 4.32 8 0.09 0.27 +++ * ++ + + # peak 3282 # SUP 1.14 HB THR 118 - HN HIS 122 # SUP 0.98 Upper QG1 VAL 107 - HA THR 118 3.78 9 0.11 0.23 + + + ++++ + * # peak 3286 # SUP 1.46 Upper HA ILE 119 - QB ALA 120 4.20 19 0.49 0.59 +++++++*++++++++ +++ # peak 3304 # SUP 4.90 HA ILE 119 - HD2 LYS+ 121 # SUP 2.35 Upper QD PHE 59 - HG13 ILE 119 4.02 10 0.18 0.46 + + +++ ++ ++* # peak 3317 # SUP 1.99 Upper QD PHE 59 - HG12 ILE 119 3.81 14 0.13 0.31 + ++*+++ ++++ + + + # peak 3319 # SUP 1.63 Upper HA GLN 116 - QD1 ILE 119 3.56 8 0.07 0.23 + +++ * + ++ # peak 3323 # SUP 2.96 Upper HB2 GLN 116 - HG3 GLN 116 2.75 7 0.07 0.22 + ++ + *++ # peak 3382 # SUP 4.75 Upper HN GLN 116 - HG3 GLN 116 4.15 11 0.14 0.32 + ++ ++ + ++ ++* # peak 3387 # SUP 6.80 Upper HN GLU- 25 - HD1 TRP 27 5.07 20 0.19 0.28 ++++++++++++++++++*+ # peak 48 # SUP 2.31 Upper HN LEU 63 - QD PHE 72 5.12 7 0.09 0.21 + + + + + + * # peak 176 # SUP 0.67 Angle PSI PRO 58 317.00 327.00 17 7.26 11.51 ++ +++ +++++++++++* Angle PHI PHE 59 280.00 300.00 14 5.64 7.72 + +++ ++ * +++++++ Angle PHI ALA 91 230.00 276.00 7 4.83 7.12 + + + +*+ + Angle PSI ALA 91 120.00 154.00 20 27.72 30.18 ++*+++++++++++++++++ Angle PHI MET 92 226.00 270.00 20 23.93 25.79 +++++++++*++++++++++ Angle PSI PRO 93 128.00 154.00 20 15.57 17.12 ++++++*+++++++++++++ Angle PHI THR 94 210.00 250.00 20 9.86 11.06 ++++++++++++++++*+++ 86 violated distance constraints. 7 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.55 +/- 0.07 A (0.42..0.68 A) Average heavy atom RMSD to mean : 1.01 +/- 0.08 A (0.90..1.19 A)