Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.92 39 11.9 0.48 3 6.7 0.28 5 123.4 24.41 2 5.07 47 14.0 0.39 0 5.5 0.18 3 129.6 25.86 3 5.14 45 12.5 0.34 3 6.7 0.25 6 145.6 24.42 4 5.25 47 13.5 0.37 2 6.2 0.22 5 140.0 24.82 5 5.26 40 12.5 0.77 2 6.0 0.31 4 121.9 25.03 6 5.29 49 14.1 0.47 2 6.3 0.22 4 117.2 23.85 7 5.35 46 13.4 0.38 3 6.9 0.31 5 150.9 24.86 8 5.39 38 10.7 0.45 1 5.7 0.21 3 139.5 28.69 9 5.57 52 14.5 0.41 2 5.5 0.31 5 141.0 24.65 10 5.63 44 13.5 0.64 2 7.0 0.24 6 140.3 25.63 11 5.68 39 13.5 0.65 3 6.7 0.32 4 127.6 24.65 12 5.69 43 11.7 0.33 1 6.2 0.32 4 133.9 28.44 13 5.79 40 11.5 0.55 2 6.0 0.31 4 140.3 28.22 14 5.85 51 14.9 0.56 0 6.9 0.19 4 132.9 24.55 15 5.91 45 14.7 0.52 1 6.5 0.29 3 129.2 24.18 16 6.09 46 14.6 0.54 3 7.9 0.26 4 119.3 24.91 17 6.22 45 11.8 0.66 3 6.4 0.31 4 141.9 29.38 18 6.27 52 15.2 0.56 0 7.0 0.20 4 149.3 26.56 19 6.28 41 12.3 0.55 1 7.1 0.28 3 148.5 28.47 20 6.52 52 16.1 0.55 3 7.5 0.33 4 136.8 24.68 Ave 5.66 45 13.3 0.51 2 6.5 0.27 4 135.5 25.81 +/- 0.44 4 1.4 0.11 1 0.6 0.05 1 9.8 1.74 Min 4.92 38 10.7 0.33 0 5.5 0.18 3 117.2 23.85 Max 6.52 52 16.1 0.77 3 7.9 0.33 6 150.9 29.38 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 GLN 90 - HN ALA 91 3.21 15 0.13 0.21 +++++++ +++ +*+ + + # peak 499 # SUP 4.73 Upper HN GLY 101 - HN LYS+ 102 3.70 7 0.08 0.38 + * + + ++ + # peak 531 # SUP 3.13 Upper HN LEU 115 - HB2 GLN 116 4.44 7 0.08 0.15 + + +* +++ # peak 628 # SUP 5.23 Upper HG LEU 104 - HN ASP- 105 4.67 10 0.13 0.31 + ++ ++ * ++++ # peak 644 # SUP 6.66 Upper QG2 ILE 89 - HN THR 94 4.72 15 0.21 0.33 +++++++ +++ +++ + * # peak 737 # SUP 0.75 Upper QD1 ILE 89 - HN GLN 90 4.58 6 0.07 0.13 * + + + + + # peak 760 # SUP 5.95 Upper QG2 VAL 83 - HN TRP 87 4.41 6 0.04 0.18 ++ + *+ + # peak 774 # SUP 0.57 Upper HB VAL 83 - HN ALA 84 3.47 9 0.12 0.39 +++* + ++ + + # peak 784 # SUP 5.08 Upper HN VAL 83 - HB VAL 83 3.34 9 0.09 0.21 +*++ + ++ + + # peak 790 # SUP 4.82 Upper HG LEU 63 - HN ALA 64 4.82 6 0.06 0.17 * + + + + + # peak 896 # SUP 6.79 Upper QD2 LEU 63 - HN ALA 64 4.36 9 0.09 0.27 *+ + + +++ + + # peak 898 # SUP 5.89 Upper HN CYS 50 - HN CYS 53 4.96 9 0.12 0.42 ++ * +++ + + + # peak 973 # SUP 0.75 Upper QG1 VAL 41 - HN VAL 42 4.26 12 0.11 0.22 +++++ +++++ *+ # peak 1022 # SUP 5.34 Upper HB3 GLN 30 - HN GLN 32 4.61 20 0.18 0.25 +++++++++++++*++++++ # peak 1092 # SUP 2.55 Upper HN ASN 28 - HG3 GLU- 29 4.82 9 0.11 0.35 ++ + +++ + + * # peak 1127 # SUP 3.78 Upper HE1 TRP 27 - QD2 LEU 31 4.04 6 0.09 0.14 + + + * ++ # peak 1140 # SUP 1.84 Upper HN LYS+ 81 - QB ALA 84 4.33 11 0.12 0.25 ++ ++ + +++ *+ + # peak 1233 # SUP 0.75 Upper HN GLN 90 - QB ALA 91 5.00 15 0.14 0.22 +++++++ +++ ++* + + # peak 1236 # SUP 3.04 Upper HB2 CYS 53 - HN ARG+ 54 3.70 8 0.07 0.17 + +++ + * ++ # peak 1249 # SUP 5.07 Upper QE LYS+ 33 - HN ALA 34 4.46 7 0.07 0.23 * + ++++ + # peak 1319 # SUP 5.13 Upper HB ILE 19 - QD1 ILE 19 2.94 8 0.07 0.16 + + ++ ++ * + # peak 94 # SUP 3.74 Upper HA GLU- 29 - HB2 GLU- 29 2.89 16 0.11 0.16 ++*+++++++ +++ ++ + # peak 193 # SUP 4.48 Upper HA GLU- 29 - HG2 GLU- 29 3.05 9 0.14 0.55 ++ + +++ + + * # peak 195 # SUP 4.48 Upper HA LEU 73 - QD2 LEU 73 3.31 11 0.09 0.20 + ++ ++ ++ *++ + # peak 847 # SUP 5.35 Upper HB3 LEU 73 - QD2 LEU 73 3.09 10 0.06 0.12 + +* + ++ +++ + # peak 849 # SUP 5.22 Upper HB2 GLU- 100 - HG2 GLU- 100 2.87 8 0.10 0.19 ++ * +++ + + # peak 1201 # SUP 2.96 Upper HA VAL 108 - QG2 VAL 108 3.09 9 0.05 0.12 +++ ++ * ++ + # peak 1349 # SUP 3.30 Upper HA GLU- 114 - QG GLU- 114 3.20 10 0.09 0.21 + + + + ++ *+++ # peak 1454 # SUP 3.25 Upper HB VAL 42 - HA PHE 72 3.99 6 0.06 0.25 + * + +++ # peak 2269 # SUP 2.19 Upper HA GLU- 29 - HN GLN 30 3.35 20 0.24 0.25 +++++++++++*++++++++ # peak 2441 # SUP 5.17 Upper HB3 GLU- 29 - HN GLN 30 3.42 19 0.19 0.51 +++++++++++++++ +++* # peak 2443 # SUP 4.38 Upper HG3 GLN 30 - HE21 GLN 30 3.97 20 0.18 0.19 +++++++++*++++++++++ # peak 2452 # SUP 3.52 Upper HB3 LEU 31 - HN GLN 32 3.87 13 0.12 0.22 + ++++ ++*+++++ # peak 2464 # SUP 5.91 Upper QB ALA 91 - HN MET 92 3.42 15 0.15 0.22 +++++++ +++ +++ * + # peak 2542 # SUP 3.53 Upper QD2 LEU 40 - QG2 VAL 70 3.40 8 0.10 0.26 ++ *+ + + ++ # peak 2558 # SUP 4.50 Upper HB2 TRP 49 - HD1 TRP 49 3.68 18 0.17 0.23 +++*+++++ +++++ ++++ # peak 2622 # SUP 4.39 Upper HB VAL 70 - HZ PHE 72 3.97 18 0.16 0.26 +++*++ ++ ++++++++++ # peak 2854 # SUP 4.06 Upper QG1 VAL 70 - QD PHE 72 4.02 20 0.37 0.48 *+++++++++++++++++++ # peak 2864 # SUP 2.94 Upper HA GLU- 79 - HN LEU 80 3.46 20 0.17 0.19 ++++++++++++*+++++++ # peak 2914 # SUP 5.10 Upper QB ALA 84 - HG13 ILE 89 4.00 17 0.13 0.17 ++++++++*+ + ++ ++++ # peak 2937 # SUP 2.96 Upper HD3 PRO 93 - QB ALA 110 3.97 15 0.12 0.23 ++++++* +++ +++ + + # peak 3021 # SUP 0.75 Upper HN PHE 45 - HB THR 94 4.45 7 0.07 0.28 + + ++ *++ # peak 3027 # SUP 3.30 Upper HB3 PHE 95 - QG2 VAL 107 4.15 15 0.20 0.40 *+++ +++ + ++++ +++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.90 9 0.11 0.27 + + ++ + *+++ # peak 3040 # SUP 0.75 Upper HA LEU 98 - HN ASP- 105 4.16 12 0.12 0.31 +++ +++ * + ++++ # peak 3077 # SUP 2.64 Upper HA LYS+ 102 - HB ILE 103 4.33 11 0.12 0.38 ++ + + + + +++* + # peak 3132 # SUP 4.70 Upper QG1 VAL 107 - HA THR 118 3.67 12 0.12 0.23 + ++++ ++* ++++ # peak 3286 # SUP 1.50 Upper QE PHE 95 - HB VAL 107 4.57 7 0.09 0.35 + ++ +++ * # peak 128 # SUP 2.86 Upper QD PHE 60 - QB ALA 64 3.65 7 0.10 0.23 + ++ ++ * + # peak 139 # SUP 0.93 Upper QD PHE 59 - HG13 ILE 119 3.57 7 0.08 0.20 * + + + +++ # peak 156 # SUP 1.99 Upper QG1 VAL 42 - QD PHE 95 4.10 13 0.12 0.25 + +++ + + *++ ++++ # peak 248 # SUP 0.75 Angle PHI ALA 91 230.00 276.00 8 4.10 5.97 +*++ +++ + Angle PSI ALA 91 120.00 154.00 20 25.60 28.22 ++++++++++++*+++++++ Angle PHI MET 92 226.00 270.00 20 23.48 29.38 ++++++++++++++++*+++ Angle PSI PRO 93 128.00 154.00 15 7.21 11.32 +++++*+ +++ +++ + + 51 violated distance constraints. 4 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.99 +/- 0.23 A (0.70..1.52 A) Average heavy atom RMSD to mean : 1.30 +/- 0.17 A (1.05..1.68 A)