Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.87 43 13.7 0.70 4 7.2 0.49 5 124.3 16.96 2 5.92 42 13.4 0.64 4 8.2 0.52 3 119.0 17.01 3 5.98 60 15.9 0.66 3 7.7 0.52 4 131.7 15.38 4 6.17 38 13.7 0.75 2 7.6 0.52 5 127.3 18.65 5 6.26 45 14.8 0.68 2 7.8 0.54 4 112.7 19.25 6 6.28 48 14.6 0.72 2 8.6 0.56 3 132.9 16.32 7 6.31 49 15.6 0.67 2 7.0 0.54 3 105.5 16.31 8 6.50 46 15.0 0.68 4 9.1 0.55 6 119.6 14.62 9 6.74 59 16.7 0.66 7 9.4 0.52 3 112.0 15.06 10 6.81 50 16.0 0.77 4 8.8 0.51 4 122.7 16.42 11 6.92 56 16.3 0.81 2 8.0 0.46 3 139.8 17.73 12 7.10 56 17.3 0.64 5 8.2 0.48 6 137.0 18.22 13 7.12 51 16.1 0.64 3 8.4 0.52 6 140.7 16.43 14 7.12 51 16.3 0.63 5 8.9 0.51 4 127.1 17.22 15 7.16 56 15.8 0.76 5 10.0 0.58 3 137.8 16.20 16 7.27 60 16.5 0.68 6 9.9 0.54 4 136.5 15.51 17 7.27 55 16.8 0.70 4 9.5 0.56 5 135.6 18.46 18 7.36 56 16.0 0.63 5 9.0 0.52 3 120.1 17.74 19 7.38 58 17.1 0.76 7 8.7 0.41 5 151.8 21.19 20 7.47 58 17.5 0.72 7 9.4 0.49 5 121.9 16.52 Ave 6.75 52 15.7 0.69 4 8.6 0.52 4 127.8 17.06 +/- 0.52 6 1.2 0.05 2 0.8 0.04 1 11.2 1.53 Min 5.87 38 13.4 0.63 2 7.0 0.41 3 105.5 14.62 Max 7.47 60 17.5 0.81 7 10.0 0.58 6 151.8 21.19 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 LYS+ 38 - HN THR 39 3.41 6 0.07 0.25 ++ +*+ + # peak 350 # SUP 5.65 Upper HE3 TRP 27 - HD22 ASN 28 4.54 20 0.62 0.81 ++++++++++*+++++++++ # peak 421 # SUP 2.93 Upper HN LYS+ 111 - HN LYS+ 112 4.18 7 0.07 0.16 ++ +* + + + # peak 556 # SUP 5.49 Upper HN LYS+ 121 - QD1 LEU 123 4.25 7 0.10 0.18 + +++ +* + # peak 612 # SUP 2.20 Upper QG1 VAL 43 - HN MET 96 4.78 6 0.07 0.19 + ++ ++ * # peak 724 # SUP 2.96 Upper HB3 PHE 45 - HN THR 94 4.70 8 0.06 0.16 ++ ++++ + * # peak 733 # SUP 1.50 HN THR 94 - HB VAL 107 # SUP 1.24 Upper HA ILE 89 - HN ALA 91 4.12 11 0.08 0.21 ++ *++++ +++ + # peak 742 # SUP 2.49 Upper HN TRP 87 - QB ALA 88 4.59 6 0.06 0.27 + * ++ + + # peak 773 # SUP 2.25 Upper HB VAL 83 - HN ALA 84 3.41 7 0.08 0.39 *++ ++ + + # peak 784 # SUP 5.37 Upper QG1 VAL 83 - HN ALA 84 4.07 8 0.06 0.20 ++ +++++ * # peak 786 # SUP 5.98 Upper QG2 VAL 83 - HN ALA 84 3.99 6 0.04 0.17 ++ *+ + + # peak 787 # SUP 6.26 Upper HG LEU 63 - HN ALA 64 4.75 7 0.11 0.39 + ++*++ + # peak 896 # SUP 6.82 Upper HA SER 37 - HN THR 39 4.34 6 0.04 0.18 ++ +*+ + # peak 1043 # SUP 2.90 HN THR 39 - HA LEU 40 # SUP 3.25 Upper HN GLU- 29 - HB2 GLU- 29 3.30 14 0.15 0.21 *+++++++ + + ++ + + # peak 1084 # SUP 5.35 Upper QG2 VAL 24 - HD21 ASN 28 3.97 6 0.05 0.24 + +* +++ # peak 1120 # SUP 1.39 Upper HN TRP 27 - QG2 VAL 75 4.61 20 0.25 0.39 ++++++++++++++++++*+ # peak 1137 # SUP 0.90 Upper HN ILE 119 - QB ALA 120 4.04 10 0.09 0.14 + ++ + ++++ * + # peak 1183 # SUP 3.72 HG LEU 115 - HN ILE 119 # SUP 0.96 Upper HA THR 23 - HN LEU 80 4.13 8 0.10 0.36 + ++ + ++ *+ # peak 1304 # SUP 1.91 HA ASP- 78 - HN LEU 80 # SUP 2.68 Upper HB ILE 19 - QD1 ILE 19 2.91 8 0.09 0.22 ++ + ++ +* + # peak 94 # SUP 4.11 Upper HA LYS+ 74 - QE LYS+ 74 2.96 6 0.07 0.21 + +* ++ + # peak 857 # SUP 4.93 Upper HA LYS+ 81 - QG LYS+ 81 3.16 6 0.04 0.15 + + + *+ + # peak 951 # SUP 5.26 Upper HB2 GLU- 100 - HG2 GLU- 100 2.85 17 0.16 0.20 +++++++ ++++ +*+ +++ # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.58 6 0.07 0.16 * + + + + + # peak 1205 # SUP 3.25 Upper HA VAL 108 - QG2 VAL 108 3.07 10 0.07 0.14 +++ + +++ *+ + # peak 1349 # SUP 3.30 Upper HB2 GLN 116 - HG2 GLN 116 2.70 6 0.07 0.35 +++ + + * # peak 1489 # SUP 5.08 Upper HA ILE 119 - QD1 ILE 119 3.45 15 0.17 0.26 ++ *+++ ++++++ ++ + # peak 1502 # SUP 5.87 Upper HB3 LEU 123 - QD1 LEU 123 2.87 9 0.09 0.22 + + ++ + ++* + # peak 1602 # SUP 5.85 Upper HB2 CYS 21 - QD1 LEU 73 3.91 7 0.09 0.28 * +++ + + + # peak 2353 # SUP 1.45 Upper HB3 CYS 21 - QD1 LEU 73 4.09 6 0.06 0.16 ++ + + *+ # peak 2360 # SUP 1.45 Upper HA SER 82 - HN ALA 84 4.11 19 0.18 0.50 +++*++++++++++++++ + # peak 2405 # SUP 4.21 HA GLU- 25 - HD21 ASN 28 # SUP 1.27 Upper HB3 ASN 28 - HD21 ASN 28 3.66 8 0.20 0.50 + ++ ++ + *+ # peak 2436 # SUP 3.58 Upper HA GLU- 29 - HN GLN 30 3.32 20 0.27 0.31 +++++++++++*++++++++ # peak 2441 # SUP 5.84 Upper HG3 GLN 30 - HE21 GLN 30 3.94 16 0.16 0.22 *+ ++++ ++++++++ + + # peak 2452 # SUP 3.67 Upper HZ2 TRP 27 - QD2 LEU 31 3.48 8 0.09 0.20 + +++ +++ * # peak 2476 # SUP 2.31 HZ2 TRP 27 - QG2 VAL 43 # SUP 0.75 Upper QG2 ILE 56 - HA ALA 110 3.50 6 0.07 0.19 + + * +++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper HB2 LYS+ 38 - HN THR 39 3.53 12 0.13 0.20 + ++++* + +++++ # peak 2530 # SUP 5.74 Upper HA LEU 40 - QD1 LEU 40 3.94 6 0.03 0.14 +++ + * + # peak 2544 # SUP 4.57 Upper QD2 LEU 40 - QG2 VAL 70 3.38 10 0.10 0.27 + +++ + ++++* # peak 2558 # SUP 4.49 Upper QG1 VAL 42 - QD PHE 60 3.17 7 0.08 0.24 * ++ + + ++ # peak 2587 # SUP 2.00 Upper HB VAL 42 - QG1 VAL 43 3.45 6 0.11 0.34 + +* ++ + # peak 2593 # SUP 4.71 QG1 VAL 43 - HB3 LEU 73 # SUP 0.51 QG1 VAL 43 - HB3 ASP- 44 # SUP 3.62 Upper HH2 TRP 27 - QG1 VAL 43 3.11 11 0.11 0.29 ++ +++++ + ++* # peak 2594 # SUP 1.49 HZ3 TRP 27 - QG1 VAL 43 # SUP 2.96 Upper HB2 PHE 45 - QG2 ILE 89 3.88 19 0.27 0.40 ++++ +++++++++*+++++ # peak 2607 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.66 11 0.10 0.25 ++ ++*++ ++ + + # peak 2622 # SUP 4.65 Upper HN LEU 63 - HG LEU 63 3.73 7 0.09 0.40 + +*+++ + # peak 2775 # SUP 7.61 Upper HN LEU 71 - QD2 LEU 71 4.05 7 0.06 0.20 + + + * +++ # peak 2873 # SUP 5.83 Upper HA PHE 72 - HG LEU 73 3.64 8 0.09 0.29 + + + + ++*+ # peak 2877 # SUP 2.51 Upper HA GLU- 79 - HN LEU 80 3.43 10 0.09 0.21 + +++* + ++ ++ # peak 2914 # SUP 5.37 Upper QB ALA 84 - QG2 ILE 89 3.57 8 0.10 0.31 + + ++* +++ # peak 2970 # SUP 2.18 QB ALA 88 - QG2 ILE 89 # SUP 3.47 Upper HN TRP 87 - QD1 ILE 89 4.10 6 0.05 0.14 + +* +++ # peak 2988 # SUP 2.22 HE3 TRP 87 - QD1 ILE 89 # SUP 1.90 Upper HB2 PHE 45 - HB THR 94 3.68 10 0.16 0.33 + * +++ +++++ # peak 3024 # SUP 2.96 Upper HB2 MET 96 - HN PHE 97 4.15 14 0.13 0.22 ++ +++ +++ + *+ +++ # peak 3049 # SUP 6.07 Upper HN VAL 41 - QB LEU 98 4.19 6 0.07 0.17 + + + * ++ # peak 3083 # SUP 1.23 Upper HA GLU- 100 - HN GLY 101 3.46 9 0.07 0.18 ++ + *++ + ++ # peak 3098 # SUP 3.86 Upper QG2 VAL 107 - QB GLU- 114 3.10 10 0.11 0.32 * +++ + + + +++ # peak 3180 # SUP 1.50 QG2 VAL 107 - HB2 LYS+ 111 # SUP 0.75 Upper QG1 VAL 107 - HA LEU 115 3.44 10 0.10 0.26 +* ++ ++ + +++ # peak 3186 # SUP 0.55 QG1 VAL 107 - HA GLU- 114 # SUP 0.95 Upper HG2 LYS+ 74 - HN VAL 75 4.03 7 0.08 0.21 + + *+ +++ # peak 3210 # SUP 5.67 Upper QD PHE 55 - HB2 LEU 115 3.85 8 0.07 0.20 + ++ + + ++ * # peak 3249 # SUP 2.25 QE PHE 95 - HB2 LEU 115 # SUP 1.39 Upper HN LEU 115 - HG LEU 115 4.01 12 0.15 0.32 ++ +* + ++++ + ++ # peak 3254 # SUP 7.34 Upper QE PHE 59 - QD2 LEU 115 3.03 11 0.13 0.27 +*+ + ++ + + +++ # peak 3259 # SUP 2.79 HN PHE 59 - QD2 LEU 115 # SUP 0.47 Upper HA TRP 27 - HE3 TRP 27 4.00 20 0.64 0.76 ++++++++++++++*+++++ # peak 51 # SUP 3.73 Upper HA VAL 24 - HD1 TRP 27 4.11 19 0.43 0.62 ++++++*+ +++++++++++ # peak 63 # SUP 5.22 Upper HZ2 TRP 27 - HD21 ASN 28 4.54 20 0.45 0.59 +++++++++++++*++++++ # peak 79 # SUP 2.55 Upper QD PHE 45 - HB2 MET 96 4.90 8 0.10 0.17 ++ + + ++ *+ # peak 96 # SUP 2.00 Upper QD PHE 97 - QG1 VAL 107 3.88 13 0.11 0.21 +* +++ ++++++++ # peak 144 # SUP 0.99 Upper QD PHE 59 - HN LEU 115 4.68 20 0.30 0.39 +++++++*++++++++++++ # peak 148 # SUP 2.48 Upper QD PHE 59 - HA ILE 119 4.48 9 0.09 0.15 ++++* + +++ # peak 150 # SUP 1.50 Upper QE PHE 59 - QD1 LEU 115 4.46 13 0.17 0.41 +++ +++ +++*++ + # peak 166 # SUP 2.96 Upper QD PHE 72 - QD2 LEU 73 4.64 6 0.07 0.31 + ++ *+ + # peak 187 # SUP 5.26 Angle PSI ALA 91 131.00 161.00 20 15.42 18.65 +++*++++++++++++++++ Angle PHI MET 92 230.00 272.00 20 13.50 17.41 +++++++++++++++++*++ Angle PSI MET 92 101.00 153.00 8 7.79 21.19 + + +++ ++* Angle PSI PRO 93 115.00 149.00 12 4.31 8.41 +++ +++++ *++ + 68 violated distance constraints. 4 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.04 +/- 0.27 A (0.71..1.61 A) Average heavy atom RMSD to mean : 1.40 +/- 0.18 A (1.18..1.77 A)