Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.55 42 11.7 0.36 2 4.7 0.22 3 132.0 27.26 2 4.58 43 11.6 0.29 2 5.0 0.21 4 135.1 26.72 3 4.71 38 10.9 0.31 2 5.1 0.21 5 142.9 26.60 4 4.81 45 12.0 0.33 2 4.9 0.21 4 151.2 27.15 5 4.98 47 12.8 0.36 2 5.9 0.24 3 139.1 27.18 6 5.09 47 12.3 0.37 1 4.9 0.21 3 137.4 28.30 7 5.15 50 12.7 0.37 2 5.2 0.21 3 142.5 27.34 8 5.16 48 12.5 0.46 1 5.2 0.21 3 128.1 27.41 9 5.36 45 13.1 0.35 3 6.1 0.29 3 155.3 26.78 10 5.42 62 13.5 0.57 2 5.6 0.26 3 125.3 26.69 11 5.45 61 14.0 0.39 0 5.5 0.18 3 151.4 28.29 12 5.47 47 12.6 0.38 3 6.3 0.29 5 149.5 27.09 13 5.50 50 13.3 0.46 2 5.8 0.23 4 159.2 27.69 14 5.54 48 13.4 0.66 0 6.0 0.20 3 133.0 27.23 15 5.55 56 14.3 0.41 3 5.8 0.25 3 146.3 27.74 16 5.59 52 13.7 0.58 2 5.5 0.22 3 128.9 26.81 17 5.63 51 14.1 0.59 1 5.0 0.26 3 142.0 27.92 18 5.67 44 12.3 0.54 1 5.7 0.20 3 140.6 29.99 19 5.68 39 11.4 0.33 3 5.6 0.24 4 171.3 29.54 20 5.86 44 13.8 0.53 2 7.0 0.27 5 151.4 26.15 Ave 5.29 48 12.8 0.43 2 5.5 0.23 4 143.1 27.49 +/- 0.38 6 0.9 0.11 1 0.5 0.03 1 11.3 0.93 Min 4.55 38 10.9 0.29 0 4.7 0.18 3 125.3 26.15 Max 5.86 62 14.3 0.66 3 7.0 0.29 5 171.3 29.99 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 4.72 6 0.08 0.34 ++ + + + * # peak 435 # SUP 2.31 Upper HN GLN 90 - HN ALA 91 3.22 13 0.10 0.15 + ++*+++++ +++ + # peak 499 # SUP 5.76 Upper HN GLY 101 - HN LYS+ 102 3.71 6 0.08 0.37 ++ * + ++ # peak 531 # SUP 3.15 Upper HN LYS+ 111 - HN LYS+ 112 4.25 16 0.13 0.16 ++ +*+++++++ +++ + + # peak 556 # SUP 5.34 Upper HN LEU 98 - HG12 ILE 103 4.20 9 0.09 0.17 + +++ ++ * + + # peak 708 # SUP 2.05 Upper QG2 ILE 89 - HN THR 94 4.74 18 0.18 0.23 ++++++*++++++++++ + # peak 737 # SUP 0.75 Upper QD1 ILE 89 - HN GLN 90 4.59 13 0.12 0.24 +++ +++ +*+ ++++ # peak 760 # SUP 5.95 Upper QG2 VAL 83 - HN TRP 87 4.43 9 0.09 0.25 + +*+ + + + + + # peak 774 # SUP 0.57 Upper HN VAL 83 - HB VAL 83 3.35 10 0.10 0.20 + ++* + + + + + + # peak 790 # SUP 4.82 Upper QD2 LEU 73 - HN LYS+ 74 3.96 13 0.17 0.37 +++ *++ ++++++ + # peak 837 # SUP 5.88 Upper QG1 VAL 70 - HN LEU 71 4.07 9 0.08 0.19 * ++ + ++ +++ # peak 856 # SUP 5.50 Upper QD2 LEU 63 - HN ALA 64 4.38 12 0.11 0.21 + ++ + +++ * ++ + + # peak 898 # SUP 5.89 Upper HN PHE 45 - QD1 ILE 89 4.54 16 0.15 0.25 ++++ ++*+++++++++ # peak 970 # SUP 0.75 Upper HN ASP- 44 - HB2 LEU 73 4.73 9 0.09 0.22 ++ +*+ + ++ + # peak 1005 # SUP 2.73 Upper HG LEU 40 - HN VAL 41 3.83 10 0.10 0.36 *++ +++ ++ + + # peak 1027 # SUP 3.76 Upper HB3 GLN 30 - HN GLN 32 4.63 20 0.13 0.17 ++++++++++++*+++++++ # peak 1092 # SUP 2.53 Upper HN ASN 28 - HG3 GLU- 29 4.84 8 0.10 0.36 + +++++* + # peak 1127 # SUP 3.78 Upper QG2 VAL 18 - HN ILE 19 3.71 8 0.12 0.36 + * +++ + + + # peak 1191 # SUP 4.83 Upper HN ASP- 44 - QD PHE 60 4.72 9 0.10 0.24 + + *++ + + + + # peak 1209 # SUP 0.75 Upper HN LYS+ 81 - QB ALA 84 4.35 7 0.07 0.15 *+ + + + + + # peak 1233 # SUP 0.75 Upper HN ILE 89 - QD1 ILE 89 3.90 16 0.11 0.16 ++ +++++ ++*+++++ + # peak 1234 # SUP 5.84 Upper HN GLN 90 - QB ALA 91 5.02 17 0.11 0.15 ++++++++*+ ++++++ + # peak 1236 # SUP 3.04 Upper HA GLU- 29 - HB2 GLU- 29 2.88 19 0.13 0.17 ++++++++*++++ ++++++ # peak 193 # SUP 4.48 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 9 0.07 0.17 *+ + + ++ + ++ # peak 291 # SUP 4.55 Upper HA LEU 73 - QD2 LEU 73 3.30 9 0.07 0.18 * +++ + +++ + # peak 847 # SUP 5.88 Upper HB3 LEU 73 - QD2 LEU 73 3.08 9 0.06 0.13 + +++ + +++ * # peak 849 # SUP 5.88 Upper HA LYS+ 74 - HG3 LYS+ 74 3.48 6 0.06 0.21 + * + + ++ # peak 855 # SUP 5.57 Upper HA LEU 80 - QD1 LEU 80 3.65 6 0.06 0.21 * ++ + + + # peak 946 # SUP 5.04 Upper HB2 GLU- 100 - HG2 GLU- 100 2.87 15 0.12 0.19 + +++*+ +++++++++ # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.59 10 0.09 0.22 *+ + + + ++++ + # peak 1205 # SUP 3.25 Upper HB3 LEU 104 - QD2 LEU 104 3.02 7 0.06 0.19 + + + + ++* # peak 1298 # SUP 5.47 Upper HA VAL 108 - QG2 VAL 108 3.09 7 0.04 0.12 + + ++ *+ + # peak 1349 # SUP 3.30 Upper HB2 GLN 116 - HG2 GLN 116 2.72 8 0.07 0.15 + + ++ +++* # peak 1489 # SUP 5.81 Upper HA ILE 119 - QD1 ILE 119 3.47 18 0.15 0.21 +* +++++ +++++++++++ # peak 1502 # SUP 5.71 Upper HA LEU 123 - QD1 LEU 123 3.01 7 0.09 0.30 + +++* + + # peak 1580 # SUP 6.04 Upper HA LEU 123 - QD2 LEU 123 3.01 7 0.11 0.36 + +*++ + + # peak 1581 # SUP 4.72 Upper HA PHE 45 - HB VAL 75 3.87 6 0.07 0.26 + *+ + ++ # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.43 6 0.07 0.27 + ++ + +* # peak 2234 # SUP 4.38 Upper QG1 VAL 75 - HN ASP- 76 3.60 6 0.07 0.26 + ++ * ++ # peak 2238 # SUP 4.97 Upper HA GLU- 29 - HN GLN 30 3.34 20 0.24 0.26 ++++++++++*+++++++++ # peak 2441 # SUP 5.18 Upper HB3 GLU- 29 - HN GLN 30 3.42 15 0.14 0.27 + +++++*+++ +++ ++ # peak 2443 # SUP 4.39 Upper HG3 GLN 30 - HE21 GLN 30 3.96 15 0.15 0.20 ++*+++++ ++++ + ++ # peak 2452 # SUP 3.52 Upper HB3 LEU 31 - HN GLN 32 3.87 12 0.11 0.23 ++ *+ + +++ +++ + # peak 2464 # SUP 5.90 Upper QB ALA 91 - HN MET 92 3.42 18 0.20 0.23 ++++++++++*++++++ + # peak 2542 # SUP 3.54 Upper QG1 VAL 42 - QD PHE 60 3.19 14 0.15 0.30 ++ ++++++ ++* + + + # peak 2587 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.68 17 0.15 0.23 +++++++++++ + +++*+ # peak 2622 # SUP 3.62 Upper QB ALA 84 - HA SER 85 3.46 20 0.23 0.27 ++++++++++++++++++*+ # peak 2747 # SUP 2.32 Upper HN ASP- 62 - HB2 LEU 63 4.44 12 0.11 0.23 +++ + + ++ +*+ ++ # peak 2771 # SUP 4.53 Upper HG LEU 40 - QG2 VAL 70 3.42 11 0.14 0.41 ++ +++++ *+ + + # peak 2860 # SUP 3.98 Upper QG1 VAL 70 - HZ PHE 72 4.02 9 0.11 0.27 + ++ +++*+ + # peak 2864 # SUP 2.00 Upper HA GLU- 79 - HN LEU 80 3.45 8 0.07 0.20 ++ + + + * + + # peak 2914 # SUP 5.11 Upper HB VAL 83 - HN ALA 84 3.47 10 0.09 0.41 + +++ + + + * + + # peak 2929 # SUP 5.08 Upper QB ALA 84 - HG13 ILE 89 3.99 17 0.12 0.16 +++++ ++*++++++++ + # peak 2937 # SUP 2.96 Upper QD1 LEU 63 - HB3 PHE 95 3.90 12 0.11 0.31 ++++ ++ + +++ + * # peak 3040 # SUP 0.93 Upper HA GLU- 100 - HN GLY 101 3.48 12 0.10 0.16 + ++ ++ + + ++* ++ # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.32 7 0.08 0.32 ++ + + + *+ # peak 3132 # SUP 4.73 Upper HN LEU 80 - HB2 LEU 80 3.81 7 0.07 0.14 +*+ + + + + # peak 3360 # SUP 6.46 Upper QD PHE 60 - QB ALA 64 3.57 10 0.11 0.29 +++ +++ +* + + # peak 139 # SUP 0.92 Upper QD PHE 59 - HA ILE 119 4.22 20 0.16 0.22 ++++++++++++*+++++++ # peak 150 # SUP 1.50 Upper QD PHE 60 - QE PHE 72 3.97 6 0.07 0.29 + ++ + * + # peak 179 # SUP 0.75 Upper QD1 LEU 67 - QD PHE 72 4.35 11 0.11 0.24 + + *++ ++ ++ + + # peak 186 # SUP 1.50 Angle PSI ALA 91 120.00 154.00 20 27.29 28.30 +++++*++++++++++++++ Angle PHI MET 92 226.00 270.00 20 24.63 29.99 +++++++++++++++++*++ Angle PSI PRO 93 128.00 154.00 18 9.73 12.25 ++++++++++++*++++ + 61 violated distance constraints. 3 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.00 +/- 0.25 A (0.67..1.66 A) Average heavy atom RMSD to mean : 1.33 +/- 0.17 A (1.09..1.81 A)