Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.60 65 18.0 0.85 3 8.8 0.24 7 212.4 26.80 2 9.81 72 19.7 0.76 1 10.0 0.21 7 229.9 26.11 3 10.29 61 19.1 0.77 3 9.1 0.28 11 250.0 27.15 4 10.32 58 18.5 0.76 3 10.0 0.27 11 242.6 26.78 5 10.33 68 19.4 0.76 5 10.7 0.28 10 247.1 25.98 6 10.36 69 20.2 0.75 4 9.9 0.38 10 260.6 26.15 7 10.36 69 18.9 0.76 3 11.4 0.22 8 241.8 31.04 8 10.40 60 18.3 0.84 3 8.8 0.22 10 231.9 26.35 9 10.54 61 17.9 0.80 6 11.1 0.29 9 236.5 26.58 10 10.56 67 19.4 0.83 1 9.7 0.26 9 266.2 27.21 11 10.57 78 21.1 0.76 2 10.6 0.25 8 251.0 28.34 12 10.67 73 20.4 0.76 3 10.1 0.30 13 271.3 28.46 13 10.68 82 21.4 0.76 4 11.4 0.26 11 244.6 28.09 14 10.72 67 19.2 0.76 2 10.8 0.28 11 247.2 31.65 15 10.74 70 20.5 0.83 5 9.4 0.26 10 215.2 27.30 16 10.83 79 20.6 0.76 1 11.2 0.21 9 264.6 31.07 17 10.83 62 19.4 0.81 2 8.5 0.21 13 264.9 26.23 18 10.86 67 19.1 0.90 5 9.7 0.23 12 248.7 26.16 19 10.93 72 21.8 0.75 3 10.2 0.25 12 248.2 25.06 20 10.93 83 21.2 0.77 2 10.7 0.27 6 247.5 27.73 Ave 10.52 69 19.7 0.79 3 10.1 0.26 10 246.1 27.51 +/- 0.34 7 1.1 0.04 1 0.9 0.04 2 15.3 1.78 Min 9.60 58 17.9 0.75 1 8.5 0.21 6 212.4 25.06 Max 10.93 83 21.8 0.90 6 11.4 0.38 13 271.3 31.65 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 3.37 20 0.26 0.27 ++++++*+++++++++++++ # peak 323 # SUP 4.84 Upper HA ILE 56 - HN PHE 59 3.69 16 0.15 0.26 + *++++ +++++++++ + # peak 405 # SUP 0.75 Upper HN GLN 90 - HA ALA 91 4.23 20 0.24 0.30 ++++++++++++++++++*+ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.96 7 0.06 0.17 + + * ++ + + # peak 531 # SUP 2.76 Upper HN LEU 123 - HB2 LEU 123 3.37 9 0.09 0.14 + ++* ++ + + + # peak 597 # SUP 6.15 Upper HG3 GLN 116 - HN SER 117 4.61 13 0.17 0.46 ++* + ++++ +++++ # peak 617 # SUP 4.66 Upper HN GLN 116 - HG2 GLN 116 4.12 10 0.09 0.21 + + *+++ + +++ # peak 620 # SUP 5.52 Upper HN LYS+ 106 - QG2 THR 118 5.17 7 0.08 0.20 ++ ++ + + * # peak 650 # SUP 1.47 Upper HB VAL 41 - HN LEU 98 4.48 6 0.06 0.22 + + * ++ + # peak 708 # SUP 0.02 Upper HN MET 96 - QD2 LEU 115 5.10 13 0.15 0.26 + +++ +++++*+++ # peak 725 # SUP 0.81 Upper QD1 ILE 89 - HN MET 96 4.95 20 0.20 0.33 ++++++++++++++*+++++ # peak 726 # SUP 1.50 Upper HN ILE 89 - HG12 ILE 89 3.56 10 0.12 0.28 +++*+ + +++ + # peak 764 # SUP 5.31 Upper QD2 LEU 80 - HN LYS+ 81 4.59 7 0.06 0.16 *+ +++ + + # peak 801 # SUP 3.80 Upper HN LEU 67 - HG LEU 67 3.82 7 0.08 0.38 + ++ + + * + # peak 877 # SUP 4.49 Upper HB2 LEU 63 - HN LYS+ 65 4.54 20 0.29 0.42 +++++++++++++*++++++ # peak 890 # SUP 1.89 Upper QD2 LEU 63 - HN ALA 64 4.67 9 0.09 0.23 + + ++ ++*+ + # peak 898 # SUP 5.79 Upper HN LEU 63 - HG LEU 63 3.66 8 0.10 0.36 ++ +* ++ ++ # peak 906 # SUP 7.33 Upper HN ALA 57 - HB3 PRO 58 4.70 20 0.42 0.50 ++++++++*+++++++++++ # peak 929 # SUP 4.10 Upper HN PHE 45 - QD1 ILE 89 4.84 8 0.08 0.18 ++++ + * + + # peak 970 # SUP 1.16 Upper HN CYS 50 - HN CYS 53 5.30 9 0.08 0.22 ++ + * + + +++ # peak 973 # SUP 0.99 Upper HN LEU 31 - QD1 LEU 73 5.27 8 0.08 0.20 ++ + * + + + + # peak 994 # SUP 1.26 Upper QB ALA 34 - HN LEU 40 4.18 11 0.13 0.28 + +++ +++ *++ + # peak 1038 # SUP 1.51 Upper HB3 GLN 30 - HN GLN 32 4.93 6 0.09 0.37 + ++ + *+ # peak 1092 # SUP 2.21 Upper HN ASN 35 - HA GLU- 36 4.55 20 0.44 0.51 ++++++++++++*+++++++ # peak 1115 # SUP 3.84 Upper HN ILE 119 - HN HIS 122 4.58 9 0.11 0.47 ++ + + +++*+ # peak 1173 # SUP 0.92 Upper QG2 VAL 18 - HN ILE 19 3.95 14 0.16 0.28 * ++ ++++++ +++++ # peak 1191 # SUP 4.52 Upper HN CYS 21 - HG LEU 73 4.42 11 0.15 0.33 ++ + + *+ + + +++ # peak 1193 # SUP 1.73 Upper HN ASP- 44 - QE PHE 59 5.03 17 0.14 0.22 ++++++*+++++ + ++++ # peak 1209 # SUP 0.75 Upper HB3 LEU 115 - HE21 GLN 116 5.14 20 0.34 0.61 ++*+++++++++++++++++ # peak 1219 # SUP 3.58 Upper HN ASP- 78 - HA GLU- 79 4.80 19 0.14 0.19 ++++++++++++*++++++ # peak 1245 # SUP 3.95 Upper HA PHE 59 - HN PHE 60 3.43 15 0.13 0.20 ++ +*+++++ +++ +++ # peak 1282 # SUP 3.92 Upper HN THR 118 - HG12 ILE 119 3.98 9 0.09 0.16 ++ +++ + + +* # peak 1286 # SUP 4.31 Upper HG3 LYS+ 33 - HN ALA 34 3.65 7 0.08 0.33 ++ + +* + + # peak 1294 # SUP 4.06 Upper HN LEU 80 - HG LEU 80 3.82 7 0.07 0.26 + * + ++ + + # peak 1313 # SUP 5.56 Upper HB ILE 19 - QD1 ILE 19 3.04 16 0.13 0.16 +++ * ++ ++++++++ ++ # peak 94 # SUP 3.85 Upper HA THR 26 - HB THR 26 2.57 20 0.42 0.47 ++++++*+++++++++++++ # peak 166 # SUP 2.81 Upper HA ARG+ 54 - HG2 ARG+ 54 3.35 14 0.15 0.29 +* ++ +++ + +++ +++ # peak 540 # SUP 4.48 Upper HA LYS+ 74 - HG3 LYS+ 74 3.35 18 0.17 0.39 +++++++ + +++++*++++ # peak 855 # SUP 5.27 Upper HA LYS+ 99 - QD LYS+ 99 3.59 8 0.12 0.42 + + + + + + *+ # peak 1161 # SUP 5.82 Upper HA LYS+ 99 - QE LYS+ 99 3.93 8 0.10 0.42 + +++ ++* + # peak 1188 # SUP 5.88 Upper HA GLU- 100 - HG2 GLU- 100 3.36 9 0.10 0.30 + + *+ + + + ++ # peak 1197 # SUP 4.72 Upper HB3 LEU 104 - QD2 LEU 104 2.98 11 0.11 0.23 ++*++ + +++++ # peak 1298 # SUP 5.31 Upper HB2 GLN 116 - HG2 GLN 116 2.82 9 0.07 0.19 + + +++* + + + # peak 1489 # SUP 3.76 Upper HB2 LEU 123 - QD1 LEU 123 3.06 15 0.12 0.16 + + +++++*++ + ++++ # peak 1601 # SUP 5.91 Upper HA LYS+ 121 - HD3 LYS+ 121 3.63 10 0.09 0.23 +* + + ++ ++++ # peak 1675 # SUP 6.65 Upper HB ILE 19 - HA LEU 73 4.20 11 0.12 0.24 + + ++ ++++ * ++ # peak 2332 # SUP 2.00 Upper HB3 CYS 21 - HN TRP 27 4.46 7 0.08 0.21 + + + ++ * + # peak 2362 # SUP 0.75 Upper HA GLU- 29 - HN GLN 30 3.47 8 0.10 0.16 + + + ++ + + * # peak 2441 # SUP 4.70 Upper QG2 VAL 83 - HD1 TRP 87 3.60 13 0.12 0.25 + ++*+ + ++++ ++ + # peak 2472 # SUP 0.74 Upper HZ3 TRP 27 - QG2 VAL 43 3.28 7 0.09 0.29 +++ + + * + # peak 2479 # SUP 2.30 Upper QG2 ILE 56 - QD1 ILE 56 3.02 17 0.19 0.25 *++ +++++++++ +++++ # peak 2492 # SUP 3.93 Upper HN ILE 56 - QG2 ILE 56 3.22 12 0.11 0.26 ++ ++++ * + +++ + # peak 2497 # SUP 5.21 Upper HB2 LYS+ 38 - HN THR 39 3.68 20 0.48 0.54 ++++++++++*+++++++++ # peak 2530 # SUP 5.13 Upper QD2 LEU 40 - QG2 VAL 70 3.52 11 0.13 0.23 +++++ + *++ ++ # peak 2558 # SUP 3.73 Upper HB3 TRP 49 - HD1 TRP 49 3.82 8 0.09 0.11 + ++ + ++* + # peak 2624 # SUP 4.83 Upper QB ALA 47 - QB CYS 50 3.91 7 0.07 0.22 + * + + + ++ # peak 2627 # SUP 3.20 Upper HB3 PRO 52 - QB PHE 55 4.15 18 0.18 0.28 +*++++++ ++ ++++++++ # peak 2632 # SUP 0.73 Upper HD2 PRO 52 - HN ARG+ 54 4.01 20 0.27 0.43 ++*+++++++++++++++++ # peak 2644 # SUP 1.81 Upper HA PHE 60 - QD1 LEU 63 3.53 6 0.05 0.26 + + + *+ + # peak 2736 # SUP 3.31 Upper HN ASP- 62 - HB2 LEU 63 4.61 16 0.17 0.33 +++ +++ ++ +++*++++ # peak 2771 # SUP 4.49 Upper HA LEU 67 - QD2 LEU 67 3.22 12 0.30 0.83 ++++ ++* +++ ++ # peak 2813 # SUP 2.91 Upper QD1 LEU 67 - HG2 PRO 68 3.48 17 0.19 0.36 ++++++ + + +*+++++++ # peak 2815 # SUP 1.57 Upper HB2 LEU 67 - HZ PHE 72 4.35 7 0.07 0.21 +++ ++ +* # peak 2831 # SUP 0.75 Upper HG LEU 40 - QG2 VAL 70 3.55 6 0.08 0.38 * + + + + + # peak 2860 # SUP 3.24 Upper HB2 PHE 72 - QD2 LEU 73 4.02 19 0.23 0.36 +++++++++++++++++* + # peak 2878 # SUP 5.49 Upper HB3 PHE 72 - QD2 LEU 73 3.88 17 0.15 0.21 + ++*++++++++++ +++ # peak 2880 # SUP 6.20 Upper HB VAL 83 - HN ALA 84 3.60 7 0.08 0.30 +++ + *+ + # peak 2929 # SUP 4.95 Upper HB2 ASP- 86 - HE3 TRP 87 3.75 6 0.09 0.15 + + + + *+ # peak 2946 # SUP 3.63 Upper HB2 TRP 87 - HE3 TRP 87 3.60 20 0.50 0.55 +++++*++++++++++++++ # peak 2950 # SUP 3.39 Upper HA ILE 89 - QD1 ILE 89 3.47 19 0.23 0.29 +++++* +++++++++++++ # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN ALA 91 4.31 17 0.39 0.51 ++++++ ++++*+ + ++++ # peak 2960 # SUP 2.49 Upper HN TRP 87 - QD1 ILE 89 4.28 16 0.16 0.39 ++ +++* ++++++++++ # peak 2988 # SUP 2.39 Upper QD1 ILE 89 - HB2 MET 96 4.28 15 0.12 0.20 ++++ +++ +*+ +++++ # peak 3054 # SUP 1.50 Upper QD PHE 97 - HB VAL 107 4.16 8 0.09 0.25 + + + + +++ * # peak 3174 # SUP 1.74 Upper HN LEU 115 - HG LEU 115 4.18 6 0.11 0.42 ++ *+ + + # peak 3254 # SUP 6.42 Upper HE21 GLN 116 - HA SER 117 4.08 11 0.09 0.24 +++++ ++* + + + # peak 3274 # SUP 1.96 Upper QE PHE 59 - HB THR 118 4.34 15 0.14 0.25 +++ ++++ ++ + ++++ * # peak 3282 # SUP 1.13 Upper QD PHE 59 - QG2 THR 118 3.79 18 0.22 0.38 +*+ +++++++++ ++++++ # peak 3302 # SUP 2.73 Upper HA ILE 119 - QB ALA 120 4.22 20 0.76 0.77 +++++++++++++++++++* # peak 3304 # SUP 4.79 Upper QD PHE 59 - HG13 ILE 119 4.04 13 0.14 0.23 ++ ++++ +*+ ++++ # peak 3317 # SUP 2.70 Upper HN GLN 116 - HG3 GLN 116 4.16 16 0.28 0.47 + +++++++++++++ + * # peak 3387 # SUP 6.66 Upper HE3 TRP 27 - QG1 VAL 43 5.10 20 0.26 0.35 ++*+++++++++++++++++ # peak 53 # SUP 1.50 Upper HZ2 TRP 49 - HB3 PRO 52 4.75 6 0.07 0.20 * + ++ + + # peak 118 # SUP 0.75 Angle PSI CYS 21 107.00 163.00 9 3.54 8.90 + + + ++ ++*+ Angle PHI GLU- 25 288.00 308.00 6 4.49 5.97 +* + ++ + Angle PHI TRP 27 286.00 306.00 9 5.05 7.93 + *+ + +++ + + Angle PSI PRO 58 317.00 327.00 12 6.02 11.22 + +*+ + ++ ++ +++ Angle PHI PHE 59 280.00 300.00 10 5.07 9.41 +*+ + + ++ +++ Angle PSI ALA 64 307.00 327.00 13 5.68 7.91 +++ *++ ++++ +++ Angle PHI ALA 91 230.00 276.00 17 8.38 10.87 ++++++ ++*+++ + ++++ Angle PSI ALA 91 120.00 154.00 20 27.22 30.11 ++++++*+++++++++++++ Angle PHI MET 92 226.00 270.00 20 25.26 31.65 +++++++++++++*++++++ Angle PSI PRO 93 128.00 154.00 18 15.08 18.67 ++++++ ++++++++ ++*+ Angle PHI THR 94 210.00 250.00 17 10.08 13.89 ++++++ ++++++ + ++*+ 83 violated distance constraints. 11 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.72 +/- 0.16 A (0.57..1.11 A) Average heavy atom RMSD to mean : 1.11 +/- 0.13 A (0.98..1.39 A)