Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.35 59 17.7 0.57 1 6.9 0.22 8 191.9 27.46 2 8.38 68 17.6 0.54 1 7.7 0.20 5 187.6 31.29 3 8.51 56 17.6 0.54 2 7.0 0.25 8 197.9 28.46 4 8.97 61 17.6 0.59 2 7.3 0.28 7 204.5 29.04 5 8.98 64 18.0 0.58 3 7.7 0.25 8 213.3 28.48 6 9.05 68 18.6 0.56 2 7.1 0.31 8 182.3 31.92 7 9.19 62 18.1 0.60 2 8.7 0.25 6 192.0 30.96 8 9.38 68 19.8 0.76 0 7.0 0.18 7 186.4 29.58 9 9.57 72 20.7 0.59 1 8.3 0.29 7 201.3 28.79 10 9.51 71 19.3 0.56 3 8.9 0.25 6 181.1 32.40 11 9.54 73 20.0 0.65 1 7.8 0.29 9 208.2 28.27 12 9.56 71 19.5 0.59 1 8.3 0.23 6 204.5 31.75 13 9.57 63 18.3 0.60 2 7.7 0.25 7 204.3 33.20 14 9.58 79 20.4 0.54 2 9.2 0.25 7 205.9 32.28 15 9.73 78 20.2 0.58 2 8.9 0.25 9 192.2 28.96 16 9.88 63 19.6 0.57 3 8.6 0.27 5 182.4 33.26 17 9.96 77 20.9 0.55 1 8.8 0.22 3 204.2 31.57 18 10.10 84 22.2 0.57 1 10.0 0.23 4 195.1 32.19 19 10.10 75 21.2 0.57 3 8.7 0.24 7 195.3 28.39 20 10.22 73 21.0 0.56 2 9.3 0.32 8 213.3 31.24 Ave 9.41 69 19.4 0.58 2 8.2 0.25 7 197.2 30.47 +/- 0.54 7 1.4 0.05 1 0.9 0.03 2 9.8 1.82 Min 8.35 56 17.6 0.54 0 6.9 0.18 3 181.1 27.46 Max 10.22 84 22.2 0.76 3 10.0 0.32 9 213.3 33.26 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 3.25 20 0.30 0.33 ++++++++++++++*+++++ # peak 323 # SUP 4.84 Upper HA PRO 68 - HN VAL 70 4.58 11 0.12 0.37 + ++ +++ *+ +++ # peak 430 # SUP 1.08 Upper HA TRP 87 - HN ILE 89 4.60 11 0.11 0.19 + * + +++ +++++ # peak 494 # SUP 0.24 HA ASP- 86 - HN ILE 89 # SUP 0.58 Upper HN GLN 90 - HA ALA 91 4.09 20 0.27 0.35 *+++++++++++++++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.82 10 0.10 0.40 ++ ++ + +*++ + # peak 531 # SUP 2.76 Upper HN LEU 123 - HG LEU 123 3.79 8 0.07 0.17 ++ * + + +++ # peak 596 # SUP 5.82 Upper HN LEU 123 - HB2 LEU 123 3.26 6 0.06 0.19 ++ + + *+ # peak 597 # SUP 6.15 Upper HB VAL 41 - HN LEU 98 4.33 7 0.07 0.24 +++ + + * + # peak 708 # SUP 2.15 HN LEU 98 - HG12 ILE 103 # SUP 1.55 Upper HN LEU 98 - QD2 LEU 104 4.44 9 0.09 0.29 ++ ++ ++ +*+ # peak 711 # SUP 0.82 Upper QD1 ILE 89 - HN MET 96 4.78 20 0.19 0.27 +*++++++++++++++++++ # peak 726 # SUP 1.50 Upper QD1 ILE 89 - HN GLN 90 4.73 15 0.16 0.26 ++ +++++ +++ *++++ # peak 760 # SUP 5.12 Upper HN TRP 87 - HB3 TRP 87 3.48 16 0.12 0.18 +++*+ +++++ ++++++ # peak 772 # SUP 3.37 Upper HN LEU 67 - HG LEU 67 3.70 8 0.08 0.19 + + * ++++ + # peak 877 # SUP 4.82 Upper HN LEU 63 - HG LEU 63 3.54 7 0.07 0.26 * ++ + + ++ # peak 906 # SUP 7.24 Upper HB3 PRO 58 - HN PHE 59 4.12 18 0.16 0.23 ++++ +++++* ++++++++ # peak 925 # SUP 6.08 Upper HN ILE 56 - HB ILE 56 3.53 7 0.06 0.22 + + *+ + + + # peak 936 # SUP 4.66 Upper HN ARG+ 54 - HG2 ARG+ 54 3.77 18 0.18 0.29 +*++++++++++++ ++++ # peak 945 # SUP 6.54 Upper HN CYS 50 - HN CYS 53 5.12 14 0.19 0.45 + + ++*++ +++ + +++ # peak 973 # SUP 0.99 Upper QB ALA 34 - HN LEU 40 4.04 14 0.14 0.27 +++++ ++ ++*+++ + # peak 1038 # SUP 1.52 Upper HN ASN 35 - HA GLU- 36 4.40 20 0.56 0.60 ++++++*+++++++++++++ # peak 1115 # SUP 3.84 Upper HN CYS 21 - QD2 LEU 73 4.78 7 0.10 0.32 + + + * + + + # peak 1169 # SUP 0.99 Upper HN ILE 119 - HN HIS 122 4.42 20 0.17 0.26 ++++++++++++++*+++++ # peak 1173 # SUP 1.67 Upper HB3 LEU 115 - HE21 GLN 116 4.97 18 0.25 0.59 ++++++++*+++++++++ # peak 1219 # SUP 0.02 QG LYS+ 66 - HE21 GLN 116 # SUP 0.02 Upper HA PHE 59 - HN PHE 60 3.31 20 0.30 0.32 +++++++*++++++++++++ # peak 1282 # SUP 3.92 Upper HN THR 118 - HG12 ILE 119 3.85 20 0.20 0.27 ++++*+++++++++++++++ # peak 1286 # SUP 4.30 Upper HB ILE 19 - QD1 ILE 19 3.01 19 0.17 0.19 ++++++ ++++++*++++++ # peak 94 # SUP 3.72 Upper HA THR 26 - HB THR 26 2.55 20 0.19 0.24 ++++++++++++*+++++++ # peak 166 # SUP 2.81 Upper HA ARG+ 54 - HG2 ARG+ 54 3.32 20 0.22 0.33 +++++++++++++++*++++ # peak 540 # SUP 4.69 Upper HA LYS+ 74 - HG3 LYS+ 74 3.32 19 0.20 0.26 ++++++++++++++*++ ++ # peak 855 # SUP 5.27 Upper HA LYS+ 99 - QD LYS+ 99 3.55 9 0.16 0.39 ++ +++++ +* # peak 1161 # SUP 5.82 Upper HB2 LYS+ 99 - QD LYS+ 99 2.56 9 0.08 0.21 ++ +++++ *+ # peak 1167 # SUP 4.62 Upper HA LYS+ 99 - QE LYS+ 99 3.89 7 0.08 0.45 +++ ++ + * # peak 1188 # SUP 5.88 Upper HB3 LYS+ 99 - QE LYS+ 99 2.78 8 0.05 0.15 ++ ++++ +* # peak 1189 # SUP 4.90 Upper HA ILE 103 - QD1 ILE 103 3.24 6 0.06 0.23 + + +* ++ # peak 1253 # SUP 4.89 Upper HB2 LEU 104 - QD1 LEU 104 2.87 6 0.08 0.32 + + ++ *+ # peak 1291 # SUP 5.31 Upper HA LEU 115 - HG LEU 115 3.34 6 0.08 0.34 + ++++* # peak 1459 # SUP 5.41 Upper HB2 LYS+ 121 - HD2 LYS+ 121 2.40 6 0.07 0.16 * + + + + + # peak 1562 # SUP 7.69 Upper HA LEU 123 - QD1 LEU 123 3.09 12 0.14 0.27 + +* ++ +++ +++ + # peak 1580 # SUP 5.74 Upper HB2 LEU 123 - QD1 LEU 123 3.03 11 0.09 0.19 +++++ +++ + *+ # peak 1601 # SUP 5.63 Upper HA LYS+ 121 - HD3 LYS+ 121 3.59 8 0.08 0.26 + + +* + + + + # peak 1675 # SUP 6.65 Upper HA GLU- 29 - HN GLN 30 3.43 13 0.12 0.20 + + ++ ++ *++ ++++ # peak 2441 # SUP 5.34 Upper QG2 VAL 83 - HD1 TRP 87 3.57 8 0.08 0.15 ++ *+ ++ + + # peak 2472 # SUP 0.84 Upper QG2 ILE 56 - QD1 ILE 56 2.99 8 0.09 0.27 + +*+ + + + + # peak 2492 # SUP 4.04 Upper HA PHE 55 - QG2 ILE 56 3.62 7 0.09 0.24 + + * ++ ++ # peak 2494 # SUP 3.83 QG2 ILE 56 - HA ALA 110 # SUP 0.75 Upper QG2 ILE 56 - HN ALA 57 3.73 8 0.08 0.31 ++ * ++ + + + # peak 2496 # SUP 4.66 Upper HN ILE 56 - QG2 ILE 56 3.19 8 0.11 0.39 * +++ + + + + # peak 2497 # SUP 5.89 Upper HB2 LYS+ 38 - HN THR 39 3.64 20 0.47 0.54 *+++++++++++++++++++ # peak 2530 # SUP 5.29 Upper QB ALA 91 - HN MET 92 3.51 9 0.06 0.15 + +++ *+ + + + # peak 2542 # SUP 3.15 Upper QD2 LEU 40 - QG2 VAL 70 3.49 6 0.06 0.27 + ++ + + * # peak 2558 # SUP 3.71 Upper HB2 TRP 49 - HD1 TRP 49 3.78 19 0.13 0.15 +++++++ *+++++++++++ # peak 2622 # SUP 4.72 Upper HB2 PRO 52 - HB3 CYS 53 4.33 20 0.30 0.45 +++++++*++++++++++++ # peak 2631 # SUP 4.12 Upper HB3 ARG+ 54 - QB ALA 57 3.33 8 0.09 0.26 ++* ++ + + + # peak 2674 # SUP 0.75 Upper QE PHE 59 - HA LEU 115 4.13 12 0.11 0.28 + + + + ++++++ *+ # peak 2677 # SUP 1.50 Upper QD1 ILE 56 - HN ALA 57 4.13 19 0.25 0.53 ++++++*+ +++++++++++ # peak 2694 # SUP 3.41 Upper QB PHE 55 - QG1 ILE 56 4.41 9 0.07 0.21 *+ + ++ + + + + # peak 2698 # SUP 3.65 Upper HA PHE 60 - QD1 LEU 63 3.49 7 0.07 0.23 + *+ + + ++ # peak 2736 # SUP 2.43 HA PHE 60 - QD2 LEU 63 # SUP 1.86 Upper QD1 LEU 67 - HG2 PRO 68 3.44 15 0.17 0.29 + +++++* ++++ ++ + + # peak 2815 # SUP 1.57 Upper HB2 PHE 72 - QD2 LEU 73 3.98 20 0.27 0.41 ++++++++++*+++++++++ # peak 2878 # SUP 5.48 Upper HB3 PHE 72 - QD2 LEU 73 3.84 17 0.21 0.39 ++++++++++ +++* +++ # peak 2880 # SUP 6.18 Upper HB2 ASP- 86 - HE3 TRP 87 3.72 17 0.14 0.21 +++ +++++++ ++++*++ # peak 2946 # SUP 3.63 Upper HB2 TRP 87 - HE3 TRP 87 3.56 16 0.40 0.56 +++*+ +++++ ++++++ # peak 2950 # SUP 3.39 Upper HA ILE 89 - QD1 ILE 89 3.43 19 0.20 0.31 *++++++++++++++ ++++ # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN ALA 91 4.26 9 0.24 0.59 + +*+ ++ + + + # peak 2960 # SUP 2.49 Upper HD1 TRP 87 - QG2 ILE 89 3.89 8 0.08 0.29 + ++ +*+ + + # peak 2965 # SUP 0.75 Upper HN TRP 87 - QD1 ILE 89 4.24 11 0.22 0.45 + ++ + +++ *++ + # peak 2988 # SUP 2.39 Upper HD2 PRO 93 - QB ALA 110 4.11 7 0.06 0.15 + ++++ + * # peak 3020 # SUP 2.31 Upper QD1 ILE 89 - HB THR 94 3.97 10 0.10 0.19 +* + + +++++ + # peak 3023 # SUP 0.75 Upper HB2 PHE 45 - HB THR 94 3.80 10 0.15 0.34 + ++ + + + +*+ + # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.57 12 0.21 0.48 + +++ + ++* +++ + # peak 3027 # SUP 3.30 Upper QD1 ILE 89 - QG2 THR 94 3.37 11 0.11 0.25 + ++ + +*+ +++ + # peak 3044 # SUP 0.75 Upper QD1 ILE 89 - HB2 MET 96 4.24 20 0.22 0.38 +++*++++++++++++++++ # peak 3054 # SUP 1.50 Upper QG2 THR 94 - HG2 MET 96 4.15 11 0.11 0.25 + +++ +*++ + ++ # peak 3058 # SUP 1.32 Upper HN VAL 41 - QB LEU 98 4.33 8 0.09 0.29 + + +++ + * + # peak 3083 # SUP 0.75 Upper QD PHE 97 - HB VAL 107 4.12 10 0.09 0.19 ++ +*++ ++ ++ # peak 3174 # SUP 1.74 Upper QE PHE 95 - HB2 LEU 115 3.97 7 0.10 0.31 + ++ *+++ # peak 3249 # SUP 1.50 Upper HE21 GLN 116 - HA SER 117 4.04 15 0.17 0.55 +++++ +++++++ ++* # peak 3274 # SUP 1.96 Upper HA ILE 119 - QB ALA 120 4.18 20 0.55 0.57 ++++*+++++++++++++++ # peak 3304 # SUP 4.90 HA ILE 119 - HD2 LYS+ 121 # SUP 2.37 Upper QD PHE 59 - HG12 ILE 119 3.79 20 0.27 0.42 +++++++++++++++*++++ # peak 3319 # SUP 2.00 Upper QD1 ILE 119 - HN HIS 122 3.81 20 0.29 0.34 ++++*+++++++++++++++ # peak 3326 # SUP 1.67 Upper HA THR 118 - HB3 LYS+ 121 3.97 16 0.15 0.21 +++ +++++ ++++*+++ # peak 3333 # SUP 2.39 HA ILE 119 - HB3 LYS+ 121 # SUP 3.42 Upper QD PHE 97 - HA ILE 119 4.38 18 0.22 0.40 ++++*++++++ ++++++ + # peak 141 # SUP 0.75 QD PHE 97 - HA THR 118 # SUP 0.45 Upper HB2 PRO 58 - QD PHE 59 4.58 9 0.09 0.24 ++ + + *+ +++ # peak 153 # SUP 2.69 QD PHE 59 - HB2 GLN 116 # SUP 0.99 Upper QE PHE 59 - QG2 THR 118 4.61 18 0.16 0.32 ++ + +++++++++++++*+ # peak 167 # SUP 0.90 Angle PSI CYS 53 308.00 328.00 12 5.42 8.24 + ++++ +++ +* ++ Angle PSI ASP- 86 324.00 344.00 9 4.39 7.91 + ++ + +*+ + + Angle PHI ALA 91 230.00 276.00 9 4.57 11.03 + +*+ ++ + + + Angle PSI ALA 91 120.00 154.00 20 29.45 31.20 +++++++++++++++*++++ Angle PHI MET 92 226.00 270.00 20 29.74 33.26 +++++++++++++++*++++ Angle PSI MET 92 103.00 165.00 11 9.15 17.59 + +* + +++ +++ + Angle PSI PRO 93 128.00 154.00 10 9.48 18.19 + +++ ++ * + + + Angle PHI THR 94 210.00 250.00 9 4.61 12.23 + +++ ++ * + + Angle PSI PHE 95 122.00 144.00 15 5.55 7.20 +++ ++ + ++++++* ++ 83 violated distance constraints. 9 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.74 +/- 0.09 A (0.52..0.92 A) Average heavy atom RMSD to mean : 1.11 +/- 0.09 A (0.98..1.31 A)