Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.82 28 8.6 0.35 1 4.8 0.21 2 57.5 5.07 2 2.03 32 8.8 0.49 1 4.1 0.27 2 62.0 5.47 3 2.04 32 9.6 0.50 0 4.1 0.15 2 63.5 6.02 4 2.23 28 8.5 0.51 1 5.1 0.21 0 92.6 4.93 5 2.45 33 10.4 0.48 0 4.9 0.17 3 89.9 7.10 6 2.53 32 10.3 0.37 0 5.2 0.20 4 102.3 7.45 7 2.57 37 10.1 0.43 1 5.8 0.23 0 64.4 4.92 8 2.58 41 10.5 0.35 1 5.7 0.22 1 79.6 7.26 9 2.82 38 10.7 0.49 0 6.2 0.20 6 99.7 7.35 10 3.03 37 11.8 0.46 1 6.1 0.27 2 86.1 5.22 11 3.05 35 11.3 0.60 1 5.2 0.21 0 60.3 4.25 12 3.09 37 11.5 0.52 0 5.9 0.18 3 83.8 5.44 13 3.09 42 11.9 0.62 1 5.6 0.21 1 74.7 5.06 14 3.10 30 10.5 0.66 1 5.0 0.25 0 60.3 4.32 15 3.15 35 11.7 0.57 0 4.7 0.20 1 78.8 6.01 16 3.19 32 10.8 0.58 1 5.4 0.20 3 73.1 7.55 17 3.34 35 11.6 0.61 2 5.1 0.25 2 83.1 5.49 18 3.35 43 12.2 0.49 1 6.1 0.24 1 92.5 5.18 19 3.42 44 11.8 0.53 1 6.0 0.26 2 81.4 5.25 20 3.62 53 13.0 0.63 0 6.8 0.18 4 88.0 7.42 Ave 2.83 36 10.8 0.51 1 5.4 0.22 2 78.7 5.84 +/- 0.50 6 1.2 0.09 1 0.7 0.03 2 13.4 1.08 Min 1.82 28 8.5 0.35 0 4.1 0.15 0 57.5 4.25 Max 3.62 53 13.0 0.66 2 6.8 0.27 6 102.3 7.55 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 GLY 101 - HN LYS+ 102 3.74 6 0.04 0.17 + * + +++ # peak 531 # SUP 3.14 Upper HA LYS+ 99 - HN GLY 101 4.93 6 0.04 0.22 + + + +*+ # peak 533 # SUP 1.43 Upper HG3 GLN 116 - HN SER 117 4.36 6 0.10 0.20 ++ + + +* # peak 617 # SUP 5.05 Upper HN VAL 83 - HB VAL 83 3.38 6 0.05 0.17 + + + +* + # peak 790 # SUP 4.81 Upper QG1 VAL 70 - HN LEU 71 4.10 6 0.05 0.16 + + ++ +* # peak 856 # SUP 5.28 Upper QG1 VAL 41 - HN VAL 42 4.31 11 0.09 0.16 +*+ ++ + ++ + ++ # peak 1022 # SUP 5.34 Upper HG LEU 40 - HN VAL 41 3.86 7 0.10 0.35 + ++ * + ++ # peak 1027 # SUP 3.78 Upper HN GLN 30 - HG LEU 31 4.46 6 0.05 0.23 ++*+ ++ # peak 1080 # SUP 5.89 Upper HB3 GLN 30 - HN GLN 32 4.66 16 0.13 0.20 ++++++ + + +* ++++++ # peak 1092 # SUP 2.55 Upper HN ILE 119 - QB ALA 120 4.15 13 0.12 0.19 +++++*+ ++ + +++ # peak 1183 # SUP 3.69 Upper HA GLU- 29 - HB2 GLU- 29 2.89 17 0.10 0.15 ++++++++++* ++ +++ + # peak 193 # SUP 4.48 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 7 0.05 0.16 + * ++ + + + # peak 291 # SUP 4.55 Upper HA LEU 73 - QD2 LEU 73 3.31 9 0.06 0.18 + ++ ++ +*+ + # peak 847 # SUP 5.89 Upper HB3 LEU 73 - QD2 LEU 73 3.09 9 0.05 0.12 + ++ *+ +++ + # peak 849 # SUP 5.89 Upper HB2 GLU- 100 - HG2 GLU- 100 2.87 10 0.08 0.16 +*++ ++++ ++ # peak 1201 # SUP 3.23 Upper HA VAL 108 - QG2 VAL 108 3.09 9 0.05 0.12 +* + + + ++++ # peak 1349 # SUP 3.30 Upper HA LEU 115 - HG LEU 115 3.26 13 0.32 0.51 ++++ +++ *+ + +++ # peak 1459 # SUP 5.93 Upper HA GLN 116 - HG2 GLN 116 3.42 8 0.08 0.28 +* +++ + + + # peak 1484 # SUP 4.92 Upper HB2 GLN 116 - HG2 GLN 116 2.72 10 0.08 0.30 +++ + *+ + +++ # peak 1489 # SUP 5.17 Upper HA ILE 119 - QD1 ILE 119 3.48 19 0.16 0.21 ++++++++++++ +++*+++ # peak 1502 # SUP 5.71 Upper HA PHE 45 - HB VAL 75 3.88 6 0.05 0.18 + + + * + + # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.44 6 0.08 0.33 + + + * + + # peak 2234 # SUP 4.35 Upper QG1 VAL 75 - HN ASP- 76 3.60 6 0.06 0.24 + + * + + + # peak 2238 # SUP 4.97 Upper HA GLU- 29 - HN GLN 30 3.35 20 0.23 0.25 ++++++++++*+++++++++ # peak 2441 # SUP 5.17 Upper HB3 GLU- 29 - HN GLN 30 3.42 13 0.15 0.48 + + + +++++*+ +++ # peak 2443 # SUP 4.38 Upper HG3 GLN 30 - HE21 GLN 30 3.97 16 0.15 0.19 ++*++++ +++ ++++++ # peak 2452 # SUP 3.53 Upper HB3 LEU 31 - HN GLN 32 3.87 8 0.10 0.21 ++ + ++ +* + # peak 2464 # SUP 5.91 Upper HN ILE 56 - QG2 ILE 56 3.11 16 0.13 0.25 ++ +++*+ ++ ++++++ + # peak 2497 # SUP 5.21 Upper QG1 VAL 42 - QD PHE 60 3.19 6 0.07 0.23 ++ + + *+ # peak 2587 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.68 20 0.24 0.25 +*++++++++++++++++++ # peak 2622 # SUP 3.44 Upper QD1 ILE 56 - HN ALA 57 4.03 7 0.09 0.16 ++ * + + + + # peak 2694 # SUP 3.92 Upper QB ALA 84 - HA SER 85 3.46 20 0.19 0.25 +++++++++++*++++++++ # peak 2747 # SUP 2.33 Upper HG LEU 40 - QG2 VAL 70 3.43 8 0.10 0.43 ++ * + + +++ # peak 2860 # SUP 3.98 Upper QG1 VAL 70 - HZ PHE 72 4.02 11 0.12 0.23 + ++ +++ + *+ ++ # peak 2864 # SUP 2.01 Upper QD2 LEU 73 - HN LYS+ 74 4.16 7 0.08 0.27 *+ ++ + + + # peak 2897 # SUP 5.93 Upper HA GLU- 79 - HN LEU 80 3.46 7 0.07 0.19 + + + +*+ + # peak 2914 # SUP 5.32 Upper HB VAL 83 - HN ALA 84 3.48 7 0.07 0.32 +*+ + + ++ # peak 2929 # SUP 5.08 Upper QD1 LEU 63 - HB3 PHE 95 3.90 6 0.08 0.16 *+ + + ++ # peak 3040 # SUP 0.75 Upper HB2 MET 96 - HN PHE 97 4.18 17 0.13 0.22 +++ +*++ ++++++ ++++ # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 4.16 13 0.13 0.42 + + +++ ++* + ++++ # peak 3077 # SUP 3.56 Upper HA GLU- 100 - HN GLY 101 3.49 12 0.09 0.15 + ++ ++ ++*+ +++ # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.33 6 0.09 0.22 ++ + + + * # peak 3132 # SUP 4.68 Upper HN LEU 115 - HG LEU 115 4.04 7 0.13 0.40 + +++ + * + # peak 3254 # SUP 6.91 Upper HN LEU 123 - HB3 LEU 123 3.37 7 0.07 0.13 *+ + ++ + + # peak 3350 # SUP 5.51 Upper QD PHE 60 - QB ALA 64 3.62 8 0.09 0.24 + * + ++ + ++ # peak 139 # SUP 0.94 Upper QD PHE 59 - HA ILE 119 4.28 10 0.11 0.17 ++ *++ ++ + ++ # peak 150 # SUP 1.50 Upper QD PHE 60 - QE PHE 72 4.03 8 0.08 0.29 + + + *+ +++ # peak 179 # SUP 0.75 Upper QD1 LEU 67 - QD PHE 72 4.41 10 0.12 0.44 + + + +*+ ++ + + # peak 186 # SUP 1.50 Angle PSI PRO 52 313.00 329.00 7 4.36 5.47 +* + ++ ++ Angle PSI CYS 53 308.00 328.00 9 4.84 6.42 + + +* + + ++ + 48 violated distance constraints. 2 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.50 +/- 0.08 A (0.37..0.66 A) Average heavy atom RMSD to mean : 0.98 +/- 0.11 A (0.84..1.24 A)