Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.75 80 20.5 0.76 1 8.2 0.27 6 185.0 27.51 2 9.05 79 21.3 0.76 0 7.4 0.18 8 194.4 27.84 3 9.07 77 20.8 0.76 3 8.7 0.24 4 179.5 26.18 4 9.18 77 21.3 0.75 0 8.3 0.19 5 196.1 29.17 5 9.40 76 21.5 0.74 1 8.7 0.26 5 193.1 26.52 6 9.54 79 21.3 0.75 1 8.6 0.28 9 226.0 27.90 7 9.59 80 21.4 0.76 2 8.9 0.28 7 212.8 27.29 8 9.72 79 22.3 0.76 4 8.4 0.25 7 175.3 26.86 9 9.81 67 20.9 0.74 3 9.5 0.26 10 219.7 27.29 10 9.88 78 22.5 0.76 2 9.8 0.21 4 197.6 26.42 11 9.89 91 22.5 0.76 2 9.3 0.23 8 187.8 26.94 12 9.96 71 21.2 0.76 4 9.3 0.26 6 174.8 28.96 13 9.96 77 22.0 0.76 4 9.2 0.25 12 210.1 27.17 14 10.08 80 21.8 0.76 2 9.9 0.29 7 211.2 27.13 15 10.09 64 21.6 0.75 2 8.0 0.30 10 198.8 26.65 16 10.18 76 21.8 0.77 2 8.9 0.26 6 211.7 26.79 17 10.22 81 21.9 0.76 5 9.8 0.28 7 205.3 27.20 18 10.31 93 24.5 0.76 2 9.8 0.26 6 185.2 28.93 19 10.43 85 22.8 0.76 3 9.0 0.31 6 196.4 27.59 20 10.44 85 22.2 0.76 2 9.9 0.26 9 219.3 28.04 Ave 9.78 79 21.8 0.76 2 9.0 0.26 7 199.0 27.42 +/- 0.47 7 0.9 0.01 1 0.7 0.03 2 14.7 0.83 Min 8.75 64 20.5 0.74 0 7.4 0.18 4 174.8 26.18 Max 10.44 93 24.5 0.77 5 9.9 0.31 12 226.0 29.17 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 HN TRP 27 - HE3 TRP 27 4.50 20 0.60 0.69 ++++++++++++++++++*+ # peak 307 # SUP 4.98 Upper HA GLU- 25 - HN THR 26 3.37 20 0.26 0.27 +++++++++*++++++++++ # peak 323 # SUP 4.84 Upper HN THR 23 - HB THR 26 4.05 8 0.08 0.14 ++ * + + +++ # peak 329 # SUP 2.20 Upper HN GLN 90 - HA ALA 91 4.23 20 0.27 0.35 ++++++++++++*+++++++ # peak 496 # SUP 3.27 Upper HA ILE 103 - HN ASP- 105 4.14 6 0.09 0.16 * ++ + + + # peak 546 # SUP 1.54 Upper HN LEU 123 - HG LEU 123 3.92 8 0.10 0.31 + + + + *+ ++ # peak 596 # SUP 5.82 Upper HN ILE 103 - HG12 ILE 103 3.19 18 0.30 0.43 + *++++++++ ++++++++ # peak 634 # SUP 7.26 Upper QD1 ILE 89 - HN MET 96 4.95 20 0.22 0.32 *+++++++++++++++++++ # peak 726 # SUP 1.50 Upper HN ILE 89 - HG12 ILE 89 3.57 11 0.10 0.22 ++++ ++ ++ * ++ # peak 764 # SUP 5.31 Upper QD2 LEU 80 - HN LYS+ 81 4.60 9 0.09 0.27 * + + +++++ + # peak 801 # SUP 3.83 Upper QB ALA 64 - HN LEU 73 5.17 12 0.16 0.39 +++ ++ ++*++++ # peak 845 # SUP 1.79 Upper HA LEU 67 - HN ASN 69 5.19 6 0.07 0.31 * + + + ++ # peak 864 # SUP 2.61 Upper HB2 LEU 63 - HN LYS+ 65 4.54 20 0.22 0.31 ++++++++++++*+++++++ # peak 890 # SUP 1.89 Upper HN LEU 63 - HG LEU 63 3.67 8 0.10 0.33 ++++ + *+ + # peak 906 # SUP 6.93 Upper HN PHE 45 - QD1 ILE 89 4.84 13 0.11 0.19 + + ++++ +++*+++ # peak 970 # SUP 1.16 Upper HN CYS 50 - HN CYS 53 5.30 11 0.12 0.30 *+ ++ + + + ++++ # peak 973 # SUP 0.99 Upper HN VAL 43 - HA MET 96 5.09 7 0.10 0.27 + + ++*++ # peak 1011 # SUP 1.50 Upper QB ALA 34 - HN LEU 40 4.18 11 0.09 0.22 + ++ * +++ + +++ # peak 1038 # SUP 1.51 Upper HN ASN 35 - HA GLU- 36 4.55 20 0.43 0.45 ++*+++++++++++++++++ # peak 1115 # SUP 3.84 Upper HE1 TRP 27 - QG2 VAL 43 4.33 18 0.16 0.26 ++++++++ *++++++ +++ # peak 1140 # SUP 0.96 Upper HN CYS 21 - QD2 LEU 73 4.95 13 0.22 0.54 +++ +++*+ ++ +++ # peak 1169 # SUP 0.99 Upper HN ASP- 44 - QE PHE 59 5.03 15 0.15 0.28 ++ *++++ + +++++++ # peak 1209 # SUP 0.74 Upper QG2 ILE 89 - HN ALA 91 4.01 7 0.07 0.15 + * + ++ ++ # peak 1231 # SUP 1.60 Upper HN ASP- 78 - HA GLU- 79 4.80 20 0.21 0.27 ++++++++++*+++++++++ # peak 1245 # SUP 3.95 Upper HA PHE 59 - HN PHE 60 3.43 20 0.15 0.20 +++++++++++++++++*++ # peak 1282 # SUP 3.91 Upper HA ASP- 78 - HN LEU 80 4.49 20 0.23 0.36 +++++++++*++++++++++ # peak 1304 # SUP 2.75 Upper HN LEU 80 - HG LEU 80 3.83 6 0.06 0.21 + *+ ++ + # peak 1313 # SUP 5.56 Upper HB ILE 19 - QD1 ILE 19 3.04 17 0.13 0.16 + ++++++++ ++*+++ ++ # peak 94 # SUP 3.94 Upper HA THR 26 - HB THR 26 2.58 20 0.19 0.42 +++++++++++++++++++* # peak 166 # SUP 2.81 Upper HA ARG+ 54 - HG2 ARG+ 54 3.35 18 0.20 0.32 + +++++++++*+++++ ++ # peak 540 # SUP 4.30 Upper HA LEU 73 - QD2 LEU 73 3.23 6 0.06 0.14 + + + + * + # peak 831 # SUP 5.70 Upper HA LYS+ 74 - HG3 LYS+ 74 3.36 19 0.16 0.28 +++++++++ ++++++*+++ # peak 855 # SUP 5.27 Upper HA LEU 80 - QD1 LEU 80 3.79 8 0.06 0.13 + +++ * + + + # peak 946 # SUP 4.19 Upper HA LYS+ 99 - QD LYS+ 99 3.59 8 0.14 0.36 ++*+ + + + + # peak 1161 # SUP 5.82 Upper HB2 LYS+ 99 - QD LYS+ 99 2.59 6 0.05 0.18 +* + + + + # peak 1167 # SUP 4.62 Upper HA LYS+ 99 - QE LYS+ 99 3.93 10 0.12 0.39 + ++ + ++* + ++ # peak 1188 # SUP 5.88 Upper HA ILE 103 - QD1 ILE 103 3.27 20 0.30 0.65 +++++++++++*++++++++ # peak 1253 # SUP 5.44 Upper HB ILE 103 - QD1 ILE 103 2.99 17 0.18 0.23 + +++++++*+ ++++++ + # peak 1257 # SUP 4.90 Upper HA LEU 115 - HG LEU 115 3.38 6 0.05 0.20 + + +*+ + # peak 1459 # SUP 5.27 Upper HA LEU 123 - HG LEU 123 3.86 6 0.08 0.30 + * + + ++ # peak 1579 # SUP 5.42 Upper HA LEU 123 - QD1 LEU 123 3.13 12 0.19 0.68 ++ ++ + + ++* +++ # peak 1580 # SUP 5.96 Upper HB2 LEU 123 - QD1 LEU 123 3.06 13 0.10 0.15 ++ ++ ++++ * ++++ # peak 1601 # SUP 5.85 Upper HA LYS+ 121 - HD3 LYS+ 121 3.63 10 0.08 0.17 + * ++ ++++ + + # peak 1675 # SUP 6.63 Upper HA GLN 17 - QB ALA 64 3.38 11 0.11 0.20 + + ++ + * ++ + ++ # peak 2307 # SUP 1.22 Upper HB2 CYS 21 - HD2 HIS 22 4.52 9 0.10 0.20 + ++ + ++ *++ # peak 2355 # SUP 3.51 Upper HA SER 82 - QB ALA 84 3.92 20 0.30 0.42 +++++++++++++++*++++ # peak 2407 # SUP 1.49 Upper HA GLU- 29 - HN GLN 30 3.47 6 0.09 0.16 + *+ + + + # peak 2441 # SUP 4.88 Upper QG2 VAL 83 - HD1 TRP 87 3.61 7 0.07 0.16 * ++ + + + + # peak 2472 # SUP 0.73 Upper QG2 ILE 56 - QD1 ILE 56 3.02 6 0.08 0.24 ++ + ++* # peak 2492 # SUP 3.34 Upper HB2 LYS+ 38 - HN THR 39 3.68 20 0.43 0.48 +*++++++++++++++++++ # peak 2530 # SUP 5.13 Upper QD2 LEU 40 - QG2 VAL 70 3.53 14 0.15 0.31 ++++++++ +++ + +* # peak 2558 # SUP 3.74 Upper QB ALA 47 - QB CYS 50 3.91 7 0.07 0.21 + + * + + ++ # peak 2627 # SUP 3.20 Upper HB3 PRO 52 - QB PHE 55 4.16 18 0.15 0.27 + +++++*++++++++ +++ # peak 2632 # SUP 0.72 Upper HD2 PRO 52 - HN ARG+ 54 4.01 20 0.23 0.38 +++++++++++++++++++* # peak 2644 # SUP 1.81 Upper QD1 ILE 56 - HA ALA 110 3.37 8 0.14 0.60 ++ + + + + +* # peak 2691 # SUP 2.96 Upper HN ASP- 62 - HB2 LEU 63 4.61 12 0.11 0.32 *++++ ++++ + ++ # peak 2771 # SUP 4.54 Upper QD1 LEU 67 - HG2 PRO 68 3.48 14 0.16 0.35 ++ ++++ ++* ++ +++ # peak 2815 # SUP 1.57 Upper QG1 VAL 70 - HZ PHE 72 4.17 13 0.13 0.23 ++ ++* + +++ + + + + # peak 2864 # SUP 2.04 Upper HB2 PHE 72 - QD2 LEU 73 4.03 20 0.34 0.56 ++++++++++*+++++++++ # peak 2878 # SUP 5.49 Upper HB3 PHE 72 - QD2 LEU 73 3.88 8 0.11 0.31 + + ++++ *+ # peak 2880 # SUP 6.20 Upper HB2 ASP- 78 - HB3 GLU- 79 4.29 13 0.12 0.21 ++ ++ ++ ++++++* # peak 2906 # SUP 4.73 Upper HB2 GLU- 79 - HN LEU 80 3.73 20 0.27 0.35 +++++*++++++++++++++ # peak 2910 # SUP 5.39 Upper QG GLU- 79 - HN LEU 80 3.98 8 0.08 0.16 + + + + +*+ + # peak 2913 # SUP 5.18 Upper HE3 TRP 27 - QD2 LEU 80 3.90 18 0.16 0.21 +++++++++++ ++++ ++* # peak 2917 # SUP 4.29 Upper HB VAL 83 - HN ALA 84 3.61 6 0.10 0.49 + + * + + + # peak 2929 # SUP 4.95 Upper HB2 ASP- 86 - HE3 TRP 87 3.76 16 0.13 0.20 * + ++++ ++ ++++++++ # peak 2946 # SUP 3.63 Upper HB2 TRP 87 - HE3 TRP 87 3.60 20 0.49 0.57 +++++++++++*++++++++ # peak 2950 # SUP 3.39 Upper HA ILE 89 - QD1 ILE 89 3.47 20 0.28 0.33 +++*++++++++++++++++ # peak 2957 # SUP 5.98 Upper QD1 ILE 89 - HB2 MET 96 4.28 19 0.15 0.27 +++++*++++++++ +++++ # peak 3054 # SUP 1.50 Upper HG3 MET 96 - HN PHE 97 4.37 9 0.09 0.23 + ++ + + + * ++ # peak 3057 # SUP 4.94 Upper QG2 THR 94 - HG2 MET 96 4.19 14 0.12 0.22 +++ +++++++ + + +* # peak 3058 # SUP 1.32 Upper QB LEU 98 - HB ILE 103 3.18 20 0.28 0.50 ++++++++++++++++++*+ # peak 3081 # SUP 0.75 Upper HN VAL 41 - QB LEU 98 4.38 16 0.12 0.23 ++++ ++ ++++*++ +++ # peak 3083 # SUP 0.75 Upper QG2 ILE 103 - HN LEU 104 3.80 20 0.25 0.40 ++++++++++++++++++*+ # peak 3117 # SUP 5.44 Upper HN ILE 103 - HB ILE 103 3.39 17 0.15 0.20 ++++++++*++ +++++ + # peak 3118 # SUP 6.15 Upper QD1 LEU 98 - HG12 ILE 103 4.07 18 0.14 0.22 ++++++++ +++++ +++*+ # peak 3123 # SUP 0.75 Upper HA ILE 103 - HG13 ILE 103 3.99 18 0.20 0.26 ++++++++++* ++++++ + # peak 3129 # SUP 5.40 Upper HN LEU 104 - QD1 LEU 104 4.30 6 0.06 0.21 ++ + + * + # peak 3140 # SUP 6.83 Upper HN GLU- 114 - QG GLU- 114 3.80 8 0.09 0.17 + + + ++ + +* # peak 3237 # SUP 3.75 Upper QE PHE 95 - HB2 LEU 115 4.02 9 0.10 0.29 + + + +++ +* + # peak 3249 # SUP 1.50 Upper HN LEU 115 - HG LEU 115 4.19 11 0.15 0.40 + * ++ +++ ++++ # peak 3254 # SUP 6.41 Upper QD PHE 59 - QD1 LEU 115 3.79 7 0.07 0.29 + + *++ ++ # peak 3257 # SUP 3.20 Upper HA ILE 119 - QB ALA 120 4.23 20 0.76 0.77 +++++++++++++++*++++ # peak 3304 # SUP 4.76 Upper QD PHE 59 - HG13 ILE 119 4.04 10 0.09 0.16 ++ ++++ + *+ + # peak 3317 # SUP 1.99 Upper QD PHE 59 - HG12 ILE 119 3.83 13 0.13 0.30 +++ ++ ++* + ++ ++ # peak 3319 # SUP 1.71 Upper HA GLN 116 - QD1 ILE 119 3.58 16 0.14 0.23 +++++++ +++++ +* ++ # peak 3323 # SUP 2.96 Upper QD1 ILE 119 - HN HIS 122 3.85 20 0.28 0.34 +++++++++++*++++++++ # peak 3326 # SUP 1.84 Upper HB2 GLN 116 - HG3 GLN 116 2.77 13 0.08 0.15 ++ ++*+ + + + ++ ++ # peak 3382 # SUP 4.75 Upper HN GLU- 25 - HD1 TRP 27 4.98 20 0.30 0.37 +++++++++*++++++++++ # peak 48 # SUP 2.31 Upper HE3 TRP 27 - QG1 VAL 43 5.06 16 0.17 0.28 +++ ++ +*+ ++++++++ # peak 53 # SUP 1.48 Upper QD PHE 97 - HA ILE 119 4.46 15 0.12 0.20 ++ +++++++++++ * + # peak 141 # SUP 0.75 Upper HN LEU 63 - QD PHE 72 5.03 6 0.09 0.30 * + +++ + # peak 176 # SUP 0.66 Upper QD PHE 72 - QD1 ILE 119 5.00 7 0.06 0.23 ++ + + + +* # peak 186 # SUP 1.50 Angle PSI PRO 58 317.00 327.00 14 6.30 13.61 ++ + +* + +++ + ++++ Angle PHI PHE 59 280.00 300.00 7 4.72 11.13 * +++ + ++ Angle PSI ALA 64 307.00 327.00 7 3.79 9.01 + + ++* + + Angle PHI LYS+ 81 292.00 312.00 6 3.11 12.98 + + + + + * Angle PSI ALA 91 120.00 154.00 20 27.42 29.17 +++*++++++++++++++++ Angle PHI MET 92 226.00 270.00 20 24.13 25.58 +++++++++++++++++*++ Angle PSI PRO 93 128.00 154.00 20 14.82 15.83 +++++++++*++++++++++ Angle PHI THR 94 210.00 250.00 20 9.31 10.30 +*++++++++++++++++++ 93 violated distance constraints. 8 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.57 +/- 0.07 A (0.40..0.73 A) Average heavy atom RMSD to mean : 1.00 +/- 0.07 A (0.90..1.22 A)