Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.37 31 10.6 0.48 0 5.4 0.16 4 119.9 25.38 2 4.51 28 9.9 0.36 1 5.9 0.21 7 143.9 25.39 3 4.58 37 11.5 0.40 0 4.9 0.17 5 130.8 26.44 4 5.08 44 13.1 0.43 1 6.8 0.22 5 130.7 26.15 5 5.16 38 11.3 0.38 2 6.1 0.22 5 118.5 27.56 6 5.17 41 11.7 0.35 2 6.6 0.26 7 137.6 26.88 7 5.23 44 12.5 0.55 2 6.1 0.29 6 125.5 25.51 8 5.28 48 13.8 0.42 0 6.5 0.17 5 139.0 27.50 9 5.35 42 13.4 0.57 0 7.3 0.20 4 121.5 25.03 10 5.36 43 13.6 0.41 0 6.2 0.17 4 128.9 27.23 11 5.45 39 12.3 0.63 1 6.9 0.22 6 140.8 26.32 12 5.47 39 12.4 0.54 2 7.3 0.22 4 145.3 25.51 13 5.49 50 12.2 0.33 4 8.5 0.24 5 130.2 26.08 14 5.61 48 12.7 0.41 2 6.6 0.22 7 143.4 26.28 15 5.71 55 14.4 0.50 0 7.4 0.20 5 133.8 27.02 16 5.73 45 13.9 0.47 2 7.2 0.23 5 126.6 27.52 17 5.75 45 13.8 0.46 0 7.4 0.20 4 153.2 26.87 18 5.77 47 13.5 0.70 1 7.7 0.24 5 138.9 27.30 19 5.79 40 13.8 0.42 0 5.9 0.17 6 138.6 26.32 20 5.84 39 13.6 0.41 0 7.2 0.19 6 157.9 27.54 Ave 5.33 42 12.7 0.46 1 6.7 0.21 5 135.2 26.49 +/- 0.42 6 1.2 0.09 1 0.8 0.03 1 10.3 0.81 Min 4.37 28 9.9 0.33 0 4.9 0.16 4 118.5 25.03 Max 5.84 55 14.4 0.70 4 8.5 0.29 7 157.9 27.56 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 VAL 42 - HN LEU 71 4.63 6 0.08 0.20 +* + ++ + # peak 435 # SUP 2.33 Upper HN GLN 90 - HN ALA 91 3.15 16 0.13 0.19 +++++++++ ++ *++ ++ # peak 499 # SUP 5.76 Upper HN LEU 123 - HG LEU 123 3.61 9 0.09 0.16 ++ + ++ * + + + # peak 596 # SUP 5.82 Upper HG3 GLN 116 - HN SER 117 4.24 9 0.10 0.14 +++ + + + *++ # peak 617 # SUP 5.35 HG2 GLN 116 - HN SER 117 # SUP 5.68 Upper HN LEU 115 - HB2 GLN 116 4.36 17 0.15 0.23 +++++++++*+++++ ++ # peak 628 # SUP 5.07 Upper HB VAL 41 - HN LEU 98 4.12 12 0.13 0.28 + + ++++ ++++ *+ # peak 708 # SUP 5.35 HN LEU 98 - HG12 ILE 103 # SUP 2.12 Upper QG2 ILE 89 - HN THR 94 4.65 20 0.31 0.37 +++++++++*++++++++++ # peak 737 # SUP 0.75 Upper QD1 ILE 89 - HN GLN 90 4.50 12 0.11 0.19 + + * ++++ + ++++ # peak 760 # SUP 5.88 Upper HB3 LEU 63 - HN ALA 64 4.16 6 0.05 0.20 + +++ *+ # peak 897 # SUP 6.80 Upper HN LEU 63 - HG LEU 63 3.37 8 0.08 0.37 + ++ + *+++ # peak 906 # SUP 7.53 Upper HN CYS 50 - HN CYS 53 4.88 15 0.21 0.38 ++++++++ + + +++*+ # peak 973 # SUP 0.75 Upper QG2 ILE 89 - HN ALA 91 3.69 20 0.31 0.39 ++++++++++++++++++*+ # peak 1231 # SUP 2.05 Upper HN LYS+ 81 - QB ALA 84 4.26 20 0.19 0.26 *+++++++++++++++++++ # peak 1233 # SUP 0.75 Upper HN ILE 89 - QD1 ILE 89 3.82 13 0.11 0.20 + ++*+ + ++ + ++ ++ # peak 1234 # SUP 5.85 Upper HA GLU- 29 - HB2 GLU- 29 2.86 18 0.12 0.16 ++ +*+++++++++++++ + # peak 193 # SUP 4.79 Upper HA LYS+ 33 - QD LYS+ 33 3.85 7 0.11 0.38 ++++ + * + # peak 273 # SUP 5.04 Upper HA ARG+ 54 - HG2 ARG+ 54 3.20 6 0.12 0.41 + + + + +* # peak 540 # SUP 4.74 Upper HA LEU 63 - QD2 LEU 63 2.90 6 0.05 0.17 + +++ +* # peak 644 # SUP 5.66 Upper HA LEU 73 - QD2 LEU 73 3.08 14 0.26 0.42 ++++++ ++++ +* ++ # peak 831 # SUP 5.36 Upper HB2 GLU- 100 - HG2 GLU- 100 2.84 9 0.11 0.22 + + +++ * + ++ # peak 1201 # SUP 3.17 Upper HA VAL 108 - QG2 VAL 108 3.07 6 0.04 0.14 + * + ++ + # peak 1349 # SUP 3.30 Upper HA PHE 45 - HB VAL 75 3.84 6 0.07 0.27 + + ++ *+ # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.41 7 0.09 0.31 + + + ++ +* # peak 2234 # SUP 4.39 Upper QG1 VAL 75 - HN ASP- 76 3.57 7 0.11 0.50 + + + *+ ++ # peak 2238 # SUP 4.97 Upper HB3 MET 92 - HB3 PRO 93 3.56 9 0.11 0.32 ++++ * +++ + # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB VAL 42 - QD PHE 60 4.16 9 0.09 0.19 + + +++++* + # peak 2271 # SUP 2.00 QD PHE 55 - HB2 LYS+ 112 # SUP 0.24 Upper HG3 GLN 30 - HE21 GLN 30 3.93 15 0.17 0.23 *+++++ + ++ +++++ + # peak 2452 # SUP 3.63 Upper QD2 LEU 40 - QG2 VAL 70 3.37 10 0.11 0.27 ++ + ++ + +*++ # peak 2558 # SUP 4.49 Upper QG2 VAL 42 - HN VAL 43 4.04 8 0.08 0.23 + + * ++++ + # peak 2585 # SUP 5.16 Upper HB2 TRP 49 - HD1 TRP 49 3.65 20 0.21 0.27 ++++*+++++++++++++++ # peak 2622 # SUP 4.60 Upper HA PHE 72 - HG LEU 73 3.64 8 0.08 0.20 ++++ *++ + # peak 2877 # SUP 2.51 Upper HA GLU- 79 - HN LEU 80 3.43 13 0.14 0.22 + ++ +++* +++ +++ # peak 2914 # SUP 5.09 Upper QB ALA 84 - HG13 ILE 89 3.96 20 0.19 0.25 ++++++*+++++++++++++ # peak 2937 # SUP 2.96 Upper HB3 PHE 95 - QG2 VAL 107 4.11 12 0.17 0.37 +++++ + *+++ + + # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.87 17 0.16 0.27 ++++ *+++ ++++++++ + # peak 3040 # SUP 0.75 HB3 PHE 95 - QD2 LEU 115 # SUP 0.74 Upper HA LEU 98 - HN ASP- 105 4.12 10 0.11 0.21 + + + ++ *++ + + # peak 3077 # SUP 3.56 Upper HA GLU- 100 - HN GLY 101 3.46 8 0.06 0.16 + + + ++ + +* # peak 3098 # SUP 3.85 Upper HA LYS+ 102 - HB ILE 103 4.29 7 0.08 0.24 + ++++ + * # peak 3132 # SUP 4.78 Upper QG GLU- 114 - HN LEU 115 4.21 8 0.07 0.23 + +++ + + *+ # peak 3238 # SUP 5.50 Upper QG1 VAL 107 - QG GLU- 114 3.37 9 0.09 0.30 ++++++ + + * # peak 3239 # SUP 0.93 Upper QE PHE 95 - QD1 LEU 115 3.26 6 0.07 0.18 + + + *++ # peak 3256 # SUP 1.50 Upper QG1 VAL 107 - HA THR 118 3.63 12 0.15 0.29 + + +++++ + *+ ++ # peak 3286 # SUP 1.50 Upper QB ALA 47 - HZ2 TRP 49 4.13 10 0.10 0.21 ++ + ++ + + ++* # peak 119 # SUP 2.03 Upper QE PHE 95 - HB VAL 107 4.57 9 0.10 0.33 ++++ * +++ + # peak 128 # SUP 2.86 Upper QD1 LEU 67 - QD PHE 72 4.45 6 0.06 0.22 + + + *+ + # peak 186 # SUP 1.50 Upper HB3 LEU 63 - HZ PHE 72 3.93 6 0.12 0.43 * +++ ++ # peak 205 # SUP 3.28 Upper QG1 VAL 42 - QD PHE 95 4.10 9 0.09 0.25 * ++ +++ + ++ # peak 248 # SUP 0.75 Angle PSI PRO 52 313.00 329.00 9 4.43 6.40 +*+ ++ + + ++ Angle PHI ALA 91 230.00 276.00 20 9.53 12.00 *+++++++++++++++++++ Angle PSI ALA 91 120.00 154.00 20 26.49 27.56 ++++*+++++++++++++++ Angle PHI MET 92 226.00 270.00 20 21.56 24.60 ++++*+++++++++++++++ Angle PSI PRO 93 128.00 154.00 20 8.41 11.97 ++++++++++++++++++*+ 47 violated distance constraints. 5 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.88 +/- 0.13 A (0.69..1.17 A) Average heavy atom RMSD to mean : 1.27 +/- 0.13 A (1.09..1.52 A)