Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.24 38 11.2 0.34 0 4.8 0.20 5 126.9 23.12 2 4.33 44 12.1 0.31 0 4.8 0.14 5 138.4 22.89 3 4.34 39 11.4 0.47 0 4.6 0.19 4 130.6 23.38 4 4.39 43 11.5 0.38 1 5.0 0.29 4 121.4 23.28 5 4.61 42 11.5 0.41 2 6.6 0.25 5 133.8 23.90 6 4.78 49 12.8 0.35 1 5.6 0.24 4 147.7 23.65 7 4.87 47 13.6 0.40 0 5.9 0.15 6 166.5 23.35 8 4.97 46 13.1 0.56 0 6.0 0.16 5 131.5 23.78 9 4.98 42 12.7 0.46 0 6.7 0.17 5 133.6 23.33 10 5.09 40 12.6 0.55 0 5.6 0.16 6 138.0 23.05 11 5.28 50 14.1 0.55 2 6.2 0.21 4 151.7 24.18 12 5.37 41 13.4 0.60 1 6.4 0.21 4 143.7 23.60 13 5.49 52 13.7 0.40 2 7.0 0.27 6 146.4 22.86 14 5.74 54 14.9 0.57 1 6.7 0.22 4 140.3 23.44 15 5.79 40 11.3 0.54 2 5.8 0.30 3 123.4 27.51 16 5.84 33 10.1 0.44 1 5.0 0.29 5 148.7 31.63 17 5.85 31 10.2 0.45 1 4.5 0.28 3 143.2 31.10 18 5.86 54 14.8 0.61 1 8.2 0.21 4 154.3 23.33 19 5.91 48 15.1 0.54 2 6.6 0.23 4 132.0 24.23 20 5.92 40 13.2 0.70 2 6.2 0.27 6 142.8 23.52 Ave 5.18 44 12.7 0.48 1 5.9 0.22 5 139.7 24.46 +/- 0.59 6 1.5 0.10 1 0.9 0.05 1 10.9 2.49 Min 4.24 31 10.1 0.31 0 4.5 0.14 3 121.4 22.86 Max 5.92 54 15.1 0.70 2 8.2 0.30 6 166.5 31.63 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 TRP 87 - HN ILE 89 4.46 7 0.09 0.14 ++++ + + * # peak 494 # SUP 0.84 Upper HN GLY 101 - HN LYS+ 102 3.70 6 0.05 0.24 * ++ +++ # peak 531 # SUP 3.13 Upper HN LYS+ 111 - HN LYS+ 112 4.24 13 0.13 0.30 ++ + ++++ ++++ + * # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.67 6 0.09 0.70 + ++ + + * # peak 596 # SUP 5.82 Upper QG2 ILE 89 - HN THR 94 4.73 17 0.16 0.21 *+++++++++++++ +++ # peak 737 # SUP 0.75 Upper QD1 ILE 89 - HN GLN 90 4.58 18 0.16 0.21 +++++++*+++++++ +++ # peak 760 # SUP 5.92 Upper QD2 LEU 63 - HN ALA 64 4.37 11 0.11 0.25 + + +* +++ +++ + # peak 898 # SUP 5.89 Upper HN LEU 63 - HG LEU 63 3.43 6 0.06 0.27 + ++ * + + # peak 906 # SUP 7.61 Upper QG1 VAL 41 - HN VAL 42 4.26 6 0.06 0.20 ++ + * ++ # peak 1022 # SUP 5.34 Upper HB3 GLN 30 - HN GLN 32 4.61 20 0.19 0.27 +++++++++++++++*++++ # peak 1092 # SUP 2.53 Upper QG2 ILE 89 - HN ALA 91 3.75 16 0.12 0.20 ++++++++++*+++ + + # peak 1231 # SUP 2.85 Upper HN LYS+ 81 - QB ALA 84 4.34 14 0.14 0.20 + ++++ *++ +++ +++ # peak 1233 # SUP 0.75 Upper HN GLN 90 - QB ALA 91 5.00 17 0.11 0.15 ++++++++*+++++ +++ # peak 1236 # SUP 3.04 Upper HB2 CYS 53 - HN ARG+ 54 3.70 6 0.04 0.16 +* + ++ + # peak 1249 # SUP 5.07 Upper HB ILE 19 - QD1 ILE 19 2.93 7 0.06 0.15 + + *++++ # peak 94 # SUP 3.74 Upper HA GLU- 29 - HB2 GLU- 29 2.89 19 0.13 0.16 ++*++++ ++++++++++++ # peak 193 # SUP 4.48 Upper HA LEU 73 - QD2 LEU 73 3.31 9 0.07 0.18 ++ ++ + + +*+ # peak 847 # SUP 5.90 Upper HB3 LEU 73 - QD2 LEU 73 3.09 10 0.06 0.12 ++ ++ * + + +++ # peak 849 # SUP 5.90 Upper HB2 GLU- 100 - HG2 GLU- 100 2.87 19 0.16 0.19 ++++++++++++++++++* # peak 1201 # SUP 3.25 Upper HA VAL 108 - QG2 VAL 108 3.09 8 0.05 0.12 + ++ + + + *+ # peak 1349 # SUP 3.30 Upper HA GLU- 114 - QG GLU- 114 3.20 8 0.09 0.23 ++++ + + +* # peak 1454 # SUP 3.44 Upper HA ILE 119 - QD1 ILE 119 3.48 18 0.13 0.19 +++++*+++ +++ ++++++ # peak 1502 # SUP 5.70 Upper HB3 LEU 123 - QD1 LEU 123 2.89 8 0.12 0.31 +* + +++ + + # peak 1602 # SUP 5.80 Upper HA PHE 45 - HB VAL 75 3.88 6 0.06 0.22 + + + * + + # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.44 6 0.08 0.29 + + + * + + # peak 2234 # SUP 4.38 Upper QG1 VAL 75 - HN ASP- 76 3.60 6 0.07 0.33 + + * + + + # peak 2238 # SUP 4.97 Upper HA GLU- 29 - HN GLN 30 3.35 20 0.23 0.25 ++*+++++++++++++++++ # peak 2441 # SUP 5.18 Upper HB3 GLU- 29 - HN GLN 30 3.42 17 0.14 0.23 ++*+++++ ++ +++++ ++ # peak 2443 # SUP 4.39 Upper HG3 GLN 30 - HE21 GLN 30 3.97 15 0.14 0.19 ++++ ++ ++* + ++ +++ # peak 2452 # SUP 3.55 Upper HB3 LEU 31 - HN GLN 32 3.87 13 0.12 0.18 +++ + ++ ++ +++ * + # peak 2464 # SUP 5.89 Upper QB ALA 91 - HN MET 92 3.42 17 0.16 0.20 ++++++++++++++ +*+ # peak 2542 # SUP 3.54 Upper HB2 LEU 40 - QD1 LEU 40 3.10 7 0.04 0.11 + + + ++ *+ # peak 2568 # SUP 4.44 Upper HB2 TRP 49 - HD1 TRP 49 3.68 18 0.17 0.23 ++++++++++++ + ++*++ # peak 2622 # SUP 4.39 Upper HN ILE 56 - QD1 ILE 56 3.71 7 0.08 0.20 + ++ ++ * + # peak 2695 # SUP 4.58 Upper QG1 VAL 70 - QD PHE 72 4.02 20 0.35 0.47 ++*+++++++++++++++++ # peak 2864 # SUP 2.91 Upper HN LEU 71 - QD2 LEU 71 4.08 6 0.05 0.18 + + + * + + # peak 2873 # SUP 5.85 Upper QD2 LEU 73 - HN LYS+ 74 4.16 8 0.09 0.23 ++ + *+ + ++ # peak 2897 # SUP 5.93 Upper HA GLU- 79 - HN LEU 80 3.46 20 0.18 0.19 *+++++++++++++++++++ # peak 2914 # SUP 4.93 Upper QB ALA 84 - HG13 ILE 89 4.00 17 0.18 0.28 ++++++++++++++ *++ # peak 2937 # SUP 2.96 Upper HA ILE 89 - HN ALA 91 4.16 17 0.25 0.37 +++++++++++*++ +++ # peak 2960 # SUP 2.49 Upper HD3 PRO 93 - QB ALA 110 3.97 6 0.06 0.27 + + *+++ # peak 3021 # SUP 0.75 Upper QD1 LEU 63 - HB3 PHE 95 3.90 7 0.07 0.15 +++ +++ * # peak 3040 # SUP 0.97 Upper QD1 ILE 89 - QG2 THR 94 3.29 10 0.10 0.20 + + + +++*+ ++ # peak 3044 # SUP 0.75 Upper HA GLU- 100 - HN GLY 101 3.49 13 0.09 0.15 + + *++++++ + +++ # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.33 11 0.13 0.34 * ++++ + +++++ # peak 3132 # SUP 4.70 Upper HN ILE 119 - QD1 ILE 119 3.87 6 0.08 0.15 + +++ +* # peak 3327 # SUP 6.92 Upper HN LEU 123 - HB3 LEU 123 3.37 7 0.07 0.24 + *+ + + ++ # peak 3350 # SUP 5.82 Upper QD PHE 59 - HA ILE 119 4.32 10 0.13 0.31 + +++ + + *+ ++ # peak 150 # SUP 1.50 Angle PHI ALA 91 230.00 276.00 18 10.52 12.90 +*++++++++++++ + +++ Angle PSI ALA 91 120.00 154.00 20 24.13 28.40 ++++++++++++++++*+++ Angle PHI MET 92 226.00 270.00 20 21.98 31.63 +++++++++++++++*++++ Angle PSI PRO 93 128.00 154.00 17 7.99 10.89 ++++++++++++*+ +++ Angle PSI ALA 120 308.00 328.00 8 3.91 7.97 + + +*++ + + 48 violated distance constraints. 5 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.04 +/- 0.24 A (0.71..1.66 A) Average heavy atom RMSD to mean : 1.35 +/- 0.20 A (1.04..1.81 A)