Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.41 29 10.5 1.55 2 6.0 0.30 5 83.3 18.78 2 7.74 31 11.5 1.44 3 6.5 0.32 4 88.2 18.27 3 8.12 35 12.2 1.32 3 7.6 0.38 5 86.1 19.26 4 8.37 36 12.2 1.29 4 8.6 0.38 6 99.3 18.25 5 8.90 39 12.9 1.35 5 9.3 0.36 4 85.2 19.35 6 8.94 37 13.3 1.23 6 8.7 0.34 7 99.4 20.04 7 9.32 33 12.5 1.53 6 9.2 0.34 5 83.1 12.31 8 9.35 28 10.8 1.79 5 7.8 0.41 6 109.5 22.19 9 9.37 35 13.1 1.32 7 9.9 0.40 8 120.7 14.26 10 9.44 37 13.0 1.43 6 9.3 0.45 8 99.6 19.23 11 9.47 41 14.0 1.19 7 9.7 0.41 7 104.4 15.71 12 9.78 34 13.2 1.44 4 10.0 0.34 6 94.2 19.55 13 9.86 43 13.4 1.38 7 9.9 0.38 9 120.3 17.55 14 9.94 39 13.8 1.41 5 8.5 0.31 11 121.5 18.34 15 9.96 42 14.5 0.96 8 11.4 0.33 9 136.8 19.61 16 10.11 40 14.1 1.18 10 9.4 0.39 7 107.1 18.18 17 10.14 29 11.9 1.74 7 8.1 0.37 6 89.1 20.07 18 10.20 41 14.4 1.63 8 9.4 0.27 7 112.3 20.97 19 10.24 34 12.7 1.63 9 8.6 0.31 6 76.3 10.93 20 10.29 43 14.4 1.17 9 10.4 0.36 7 115.4 20.23 Ave 9.35 36 12.9 1.40 6 8.9 0.36 7 101.6 18.15 +/- 0.84 5 1.1 0.20 2 1.3 0.04 2 15.8 2.76 Min 7.41 28 10.5 0.96 2 6.0 0.27 4 76.3 10.93 Max 10.29 43 14.5 1.79 10 11.4 0.45 11 136.8 22.19 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 ASN 65 - HD22 ASN 65 4.74 14 0.21 0.56 +++ + + ++++ +*+ ++ # peak 417 # SUP 6.44 Upper HN HIS 75 - HB3 LYS+ 76 4.11 14 0.14 0.30 ++++ ++++ ++ *++ + # peak 519 # SUP 3.35 Upper HG3 ARG+ 78 - HN LYS+ 80 4.39 20 0.41 0.58 +++++++++++++++++++* # peak 551 # SUP 3.30 Upper HG2 LYS+ 77 - HN LEU 79 4.19 20 0.37 0.48 +++++++++++++++++++* # peak 578 # SUP 2.87 Upper HB2 LEU 45 - HN GLY 48 5.50 6 0.08 0.42 +++ + + * # peak 698 # SUP 4.29 Upper HN ARG+ 52 - HB2 LEU 79 4.79 12 0.18 0.44 +++ ++++++* + + # peak 739 # SUP 6.37 Upper HN CYS 53 - QE PHE 60 4.91 11 0.13 0.35 ++ + + ++ + + *++ # peak 758 # SUP 1.85 Upper HN CYS 53 - QD PHE 60 5.09 19 0.34 1.07 +++++++ ++++++++++*+ # peak 763 # SUP 0.75 Upper HN TYR 59 - QE PHE 60 5.40 7 0.07 0.27 + + +* + + + # peak 820 # SUP 6.08 Upper HN TYR 59 - HB2 PHE 60 3.59 20 1.40 1.79 +++++++*++++++++++++ # peak 821 # SUP 4.52 Upper HN ASP- 44 - HG LEU 45 5.40 15 0.17 0.41 + ++++ + * +++++ +++ # peak 844 # SUP 3.78 Upper QD2 LEU 54 - HN LEU 66 5.03 12 0.20 0.48 +++*+ + + ++ +++ # peak 1518 # SUP 1.61 Upper QD1 LEU 54 - HB3 LEU 66 3.79 13 0.16 0.47 + ++ +*+++++ ++ + # peak 522 # SUP 6.65 Upper HB2 PHE 60 - HB3 ASN 65 2.64 10 0.11 0.47 +++ ++ + *++ + # peak 553 # SUP 4.71 Upper HB3 SER 72 - HB3 LYS+ 73 3.60 14 0.15 0.38 + *++++++++ + +++ # peak 638 # SUP 3.26 Upper HG LEU 45 - HB2 TYR 59 5.50 8 0.10 0.35 ++++ + + * + # peak 822 # SUP 0.47 Upper HG LEU 54 - HB3 LEU 66 3.79 10 0.22 0.65 ++ ++ +++ + *+ # peak 1110 # SUP 5.47 Upper HB2 ARG+ 52 - HB2 LEU 79 3.68 9 0.09 0.31 + + +++ +*+ + # peak 1201 # SUP 5.25 Upper HA LEU 54 - HB3 LEU 66 3.74 6 0.06 0.27 + + + + + * # peak 1349 # SUP 5.47 Upper HA PHE 70 - HG3 ARG+ 71 5.33 18 0.30 0.43 ++ ++++ ++++++++*+++ # peak 1504 # SUP 4.97 Upper HA PHE 70 - QE PHE 70 4.10 20 0.33 0.40 +++++++++++++++++++* # peak 1512 # SUP 5.63 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 10 0.11 0.28 + +* ++ +++ ++ # peak 1529 # SUP 3.38 Upper HN GLY 49 - QD1 LEU 50 5.27 14 0.13 0.52 + + +++++++*++ + + # peak 1686 # SUP 4.71 Upper HB2 LEU 45 - HA1 GLY 49 5.50 14 0.32 0.60 +++++*+ ++ +++++ # peak 1693 # SUP 3.99 Upper HG3 PRO 46 - HB3 TYR 59 5.17 18 0.34 0.62 ++++++++++*++ +++ ++ # peak 1769 # SUP 2.01 Upper HA PHE 60 - HB3 ASN 65 4.18 13 0.16 0.36 ++++* +++++ ++ + # peak 1781 # SUP 2.23 Upper HN PHE 60 - HB3 ASN 65 4.43 20 0.62 0.79 +++++++++++++*++++++ # peak 1787 # SUP 2.39 Upper HD3 ARG+ 52 - QE TYR 59 4.73 12 0.14 0.43 ++++++ ++ + + +* # peak 1879 # SUP 1.24 Upper HA THR 68 - HB3 HIS 69 5.50 7 0.09 0.22 ++ * + + ++ # peak 1892 # SUP 4.27 Upper QD PHE 60 - QD1 LEU 66 4.36 17 0.34 0.71 +++++++ +++++ *+ +++ # peak 1908 # SUP 3.41 Upper QD2 LEU 45 - QE TYR 59 5.13 6 0.07 0.36 + +* + + + # peak 2003 # SUP 2.00 Upper HG3 ARG+ 71 - HB2 HIS 75 4.23 16 0.15 0.27 ++ ++++ + + +++++++* # peak 2027 # SUP 0.72 Upper HB THR 68 - HN PHE 70 4.36 20 0.44 0.50 ++++++++++*+++++++++ # peak 2036 # SUP 2.88 Upper HA1 GLY 47 - HA ILE 61 4.72 12 0.13 0.24 + +++ + + +++ +*+ # peak 2077 # SUP 0.98 Upper HN LEU 50 - QD2 LEU 50 4.68 12 0.13 0.26 + + +++ +++* +++ # peak 2104 # SUP 6.23 Upper HA LEU 66 - HA HIS 69 5.38 8 0.09 0.28 +++ +++ * + # peak 2178 # SUP 2.18 Upper HA LYS+ 73 - HN ARG+ 78 4.98 20 0.17 0.28 +++++++*++++++++++++ # peak 2185 # SUP 1.49 Upper HB3 TYR 59 - QD PHE 60 4.56 20 0.75 0.89 +++++++++++++++++++* # peak 109 # SUP 5.40 Upper QE PHE 60 - HG LEU 66 5.16 7 0.08 0.30 + ++* + + + # peak 157 # SUP 1.48 Upper HB3 HIS 69 - HZ PHE 70 5.14 15 0.13 0.28 +++ +++ +++++ +++* # peak 179 # SUP 3.42 Upper QD1 LEU 45 - QE TYR 59 4.86 18 0.39 0.67 ++++++++++*+++ ++++ # peak 228 # SUP 2.00 Angle PSI PRO 46 122.00 150.00 6 3.96 10.87 + + *++ + Angle PSI ARG+ 52 129.00 163.00 9 5.65 12.71 +++ * + ++++ Angle PSI ARG+ 58 142.00 170.00 19 17.72 22.19 +++++++*++++++++++ + Angle PHI PHE 60 220.00 256.00 18 9.93 15.57 ++++++ ++++++++*++ + Angle PHI HIS 69 285.00 305.00 7 3.92 7.09 + *++++ + Angle PSI HIS 69 311.00 331.00 19 7.21 8.42 +++++++ ++*+++++++++ Angle PHI HIS 75 286.00 306.00 9 4.91 6.07 ++ + ++*+ ++ Angle PSI LEU 79 310.00 330.00 19 6.76 9.51 +++*+++++++++++++++ 41 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.55 +/- 0.14 A (0.37..0.93 A) Average heavy atom RMSD to mean : 1.19 +/- 0.19 A (0.92..1.49 A)