Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.86 43 13.5 0.69 2 10.1 0.24 15 138.2 21.16 2 7.92 44 13.1 0.71 6 11.0 0.34 9 136.1 21.42 3 7.96 43 12.5 0.63 4 9.4 0.26 13 142.9 26.66 4 8.15 44 13.5 0.73 4 9.5 0.27 9 132.3 24.49 5 8.27 45 14.0 0.56 1 9.4 0.28 14 150.6 25.72 6 8.39 45 13.3 0.79 2 10.7 0.22 10 155.6 26.32 7 8.51 40 13.9 0.70 5 9.8 0.33 9 135.1 22.34 8 8.84 48 13.8 0.65 9 11.6 0.31 9 135.7 25.47 9 8.99 45 14.1 0.70 6 10.7 0.32 10 157.5 23.95 10 8.99 56 14.8 0.68 2 11.3 0.33 12 159.7 24.77 11 9.14 39 13.4 0.64 5 13.4 0.28 13 164.0 23.40 12 9.14 54 15.8 0.60 6 12.0 0.36 12 147.9 21.46 13 9.15 46 13.8 0.74 8 11.8 0.32 14 141.7 27.56 14 9.22 50 14.2 0.70 9 11.9 0.47 10 131.7 26.81 15 9.43 50 14.7 0.68 8 11.2 0.29 9 142.8 21.68 16 9.60 43 14.2 0.81 7 11.8 0.37 8 129.8 23.55 17 9.65 50 14.8 0.69 10 12.3 0.32 10 144.7 24.90 18 9.75 51 14.9 0.58 11 13.2 0.42 10 130.1 25.94 19 9.77 50 15.5 0.73 9 12.4 0.36 9 130.6 22.41 20 9.80 45 14.2 0.75 11 12.5 0.29 10 144.3 28.30 Ave 8.93 47 14.1 0.69 6 11.3 0.32 11 142.6 24.42 +/- 0.64 4 0.8 0.06 3 1.2 0.06 2 10.2 2.13 Min 7.86 39 12.5 0.56 1 9.4 0.22 8 129.8 21.16 Max 9.80 56 15.8 0.81 11 13.4 0.47 15 164.0 28.30 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 ALA 55 - HB3 LEU 66 5.01 19 0.31 0.51 +++++*++ +++++++++++ # peak 26 # SUP 4.10 Upper HN ALA 39 - HG2 ARG+ 78 3.63 14 0.17 0.38 ++++ + ++ +*++ +++ # peak 35 # SUP 0.99 HN ALA 39 - HG2 LYS+ 77 # SUP 1.14 Upper HN ASP- 36 - HB3 PRO 37 4.77 14 0.22 0.37 + ++++ ++*+++ +++ # peak 95 # SUP 3.38 Upper HN PHE 60 - HB ILE 61 4.83 6 0.09 0.34 +++ + * + # peak 325 # SUP 5.41 HG3 PRO 46 - HN PHE 60 # SUP 1.15 Upper HG3 ARG+ 71 - HN LYS+ 73 5.00 20 0.28 0.40 +++++++++++++++*++++ # peak 407 # SUP 1.78 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.91 Upper HN HIS 51 - HB2 PHE 60 5.50 8 0.09 0.24 + + ++ * + + + # peak 441 # SUP 2.10 HB3 PHE 41 - HN HIS 51 # SUP 1.29 Upper QD2 LEU 54 - HN ALA 57 5.21 8 0.10 0.31 +++ + + * ++ # peak 476 # SUP 0.99 Upper HG3 ARG+ 78 - HN LYS+ 80 4.30 19 0.34 0.60 ++*+++++++++++++ +++ # peak 551 # SUP 3.63 Upper HG2 LYS+ 77 - HN LEU 79 4.11 20 0.39 0.68 +++++++++*++++++++++ # peak 578 # SUP 2.83 Upper HN LEU 79 - HG3 LYS+ 80 4.26 10 0.11 0.22 + + ++ + *+++ + # peak 588 # SUP 5.21 HN LEU 79 - HD2 LYS+ 80 # SUP 5.22 HN LEU 79 - HG2 LYS+ 80 # SUP 6.25 HG2 LYS+ 76 - HN LEU 79 # SUP 1.55 Upper HN CYS 53 - HB2 LEU 79 4.64 14 0.18 0.40 ++ +++*+ +++++ ++ # peak 755 # SUP 4.33 Upper HN CYS 53 - HN ARG+ 58 4.89 20 0.44 0.63 +++*++++++++++++++++ # peak 757 # SUP 1.50 Upper HN TYR 59 - HB2 PHE 60 5.26 20 0.51 0.79 +++++*++++++++++++++ # peak 821 # SUP 7.52 Upper HN ASP- 44 - HG LEU 45 5.29 14 0.22 0.59 +++++*++ + ++++ + # peak 844 # SUP 3.78 Upper HN PHE 41 - HB2 ARG+ 78 4.91 11 0.12 0.42 + + + ++ +*++ + + # peak 937 # SUP 2.30 Upper HN HIS 69 - HZ PHE 70 5.43 20 0.31 0.51 ++++++++++++++++*+++ # peak 1234 # SUP 4.14 Upper QD2 LEU 54 - HN LEU 66 4.93 16 0.26 0.48 ++ +*+ ++++++++ +++ # peak 1518 # SUP 4.11 Upper HA PRO 118 - HG3 GLU- 119 3.43 20 0.39 0.40 +++++++++++++++++++* # peak 60 # SUP 4.01 Upper HA GLU- 40 - HG3 ARG+ 78 3.82 7 0.06 0.38 ++ + ++ + * # peak 277 # SUP 4.19 Upper HB3 SER 72 - HB3 LYS+ 73 3.69 20 0.32 0.41 +++++*++++++++++++++ # peak 638 # SUP 3.33 HA SER 72 - HB3 LYS+ 73 # SUP 3.79 Upper HD3 LYS+ 76 - HD2 LYS+ 77 4.02 8 0.08 0.34 +++* + +++ # peak 715 # SUP 2.68 HD2 LYS+ 77 - HD3 LYS+ 80 # SUP 0.02 Upper HG3 PRO 118 - HG3 GLU- 119 2.79 20 0.15 0.18 ++++++++++++++++*+++ # peak 763 # SUP 3.51 Upper HG LEU 45 - HB2 TYR 59 5.50 8 0.09 0.26 + + ++ * ++ + # peak 822 # SUP 0.62 Upper QD2 LEU 54 - HG2 LYS+ 67 3.42 9 0.10 0.33 ++ +*+ + ++ + # peak 907 # SUP 3.43 Upper HG LEU 54 - HB3 LEU 66 3.88 6 0.04 0.17 ++ * + ++ # peak 1110 # SUP 4.74 Upper HB2 ARG+ 52 - HB2 LEU 79 3.77 14 0.26 0.48 +++++++ + +++++ * # peak 1201 # SUP 5.92 Upper HA LEU 54 - HB3 LEU 66 4.42 18 0.24 0.47 +++++++ ++++*++++++ # peak 1346 # SUP 6.01 Upper HA LEU 54 - HB3 LEU 66 3.84 11 0.14 0.40 *+ + + ++ ++ + ++ # peak 1349 # SUP 6.01 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.22 Upper HA PHE 70 - QE PHE 70 4.20 20 0.50 0.63 ++*+++++++++++++++++ # peak 1512 # SUP 4.95 Upper HA PHE 60 - HB ILE 61 5.50 10 0.11 0.30 + +++ + + + + *+ # peak 1577 # SUP 5.70 Upper HG12 ILE 61 - HA ASN 65 5.50 13 0.12 0.26 + ++++ + +*++ + ++ # peak 1584 # SUP 1.32 Upper HN GLU- 40 - HB2 PHE 41 5.25 8 0.09 0.36 ++ + * +++ + # peak 1618 # SUP 1.63 HN GLU- 40 - HB3 PHE 41 # SUP 2.27 Upper HA PHE 41 - HB2 ASP- 42 5.50 7 0.08 0.25 + + + + ++ * # peak 1712 # SUP 3.45 Upper HG LEU 50 - HB2 TYR 59 5.50 9 0.15 0.48 * + + ++ +++ + # peak 1767 # SUP 0.02 HB2 ARG+ 52 - HB2 TYR 59 # SUP 0.02 HB2 TYR 59 - HB2 LEU 82 # SUP 0.02 Upper HB3 TYR 59 - HB2 PHE 60 3.95 20 0.29 0.60 ++++++++++++++++*+++ # peak 1773 # SUP 6.83 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.17 Upper HB2 PHE 41 - HB3 ASP- 42 4.40 20 0.51 0.73 +++*++++++++++++++++ # peak 1836 # SUP 3.87 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.18 Upper HA THR 68 - HG3 ARG+ 71 4.64 9 0.10 0.16 +* + ++ + + + + # peak 1886 # SUP 3.26 Upper HA THR 68 - HB3 HIS 69 5.50 6 0.08 0.25 ++ + ++ * # peak 1892 # SUP 4.84 Upper HG LEU 66 - QD PHE 70 4.76 20 0.48 0.71 +*++++++++++++++++++ # peak 1902 # SUP 3.45 HG LEU 66 - HN HIS 69 # SUP 5.34 Upper HG LEU 66 - HN LYS+ 67 5.22 20 0.23 0.31 *+++++++++++++++++++ # peak 1903 # SUP 8.66 Upper HN TYR 59 - HG LEU 79 5.44 9 0.17 0.81 + + +++*+++ # peak 1920 # SUP 1.75 HN LYS+ 77 - HG LEU 79 # SUP 0.90 Upper HA GLU- 40 - HG2 LYS+ 77 5.20 6 0.09 0.42 + + + + + * # peak 1931 # SUP 1.54 HA ALA 39 - HG2 LYS+ 77 # SUP 0.48 Upper HD3 ARG+ 78 - HG LEU 79 4.82 8 0.08 0.35 ++ ++ + + * + # peak 1988 # SUP 4.41 HD3 ARG+ 58 - HG LEU 79 # SUP 0.55 Upper QD1 LEU 45 - QE TYR 59 5.50 12 0.14 0.39 ++ ++ + +*++++ + # peak 2002 # SUP 2.00 Upper QD2 LEU 45 - QE TYR 59 5.25 8 0.11 0.30 + + * + +++ + # peak 2003 # SUP 2.00 Upper HB2 HIS 51 - HB2 LEU 66 5.50 6 0.04 0.16 + * + + ++ # peak 2029 # SUP 0.67 Upper HB THR 68 - HN PHE 70 4.47 20 0.40 0.46 ++++++++++++++++++*+ # peak 2036 # SUP 3.61 Upper HA2 GLY 48 - HN LEU 50 5.50 10 0.16 0.54 + + + + + ++*+ + # peak 2085 # SUP 3.57 Upper HN TYR 59 - QD1 LEU 79 5.50 6 0.09 0.38 +* ++ + + # peak 2202 # SUP 1.86 Upper HE1 HIS 69 - QD PHE 70 4.58 8 0.10 0.31 ++ * +++++ # peak 42 # SUP 1.85 HN HIS 69 - HE1 HIS 69 # SUP 5.07 Upper HE1 HIS 69 - HB2 LEU 79 4.37 6 0.10 0.54 +* +++ + # peak 44 # SUP 2.48 Upper QD TYR 59 - HB2 LEU 79 4.89 19 0.31 0.55 ++ +++++*+++++++++++ # peak 91 # SUP 1.58 Upper HG3 PRO 46 - QD TYR 59 5.50 8 0.07 0.20 + + ++* +++ # peak 98 # SUP 3.33 Upper HB3 TYR 59 - QD PHE 60 4.37 20 0.32 0.40 +++*++++++++++++++++ # peak 109 # SUP 5.61 Upper HE1 HIS 69 - QD PHE 70 4.71 6 0.07 0.28 * +++++ # peak 135 # SUP 1.85 Upper QD PHE 70 - QD2 LEU 79 5.32 7 0.06 0.25 + + + +++* # peak 140 # SUP 1.40 Upper QE PHE 60 - QD1 LEU 66 4.91 7 0.07 0.18 + +* + ++ + # peak 158 # SUP 2.91 Upper HN LEU 66 - QE PHE 70 4.67 18 0.24 0.65 +++++ +*++ +++++++++ # peak 166 # SUP 3.74 Upper QE TYR 59 - HB2 LEU 79 4.94 7 0.09 0.32 + + + + +* + # peak 224 # SUP 2.00 Angle PSI PHE 41 114.00 136.00 11 5.93 9.86 + ++ ++*++++ + Angle PHI ASP- 42 231.00 279.00 14 6.17 15.36 + +++++ *+ +++++ + Angle PSI ARG+ 52 129.00 163.00 15 7.81 15.24 +++++++ *+++ + +++ Angle PHI CYS 53 265.00 307.00 12 5.50 10.02 +++*++ ++ + ++ + Angle PHI ALA 55 283.00 303.00 7 3.67 11.72 + * +++ + + Angle PHI ARG+ 58 210.00 254.00 16 6.24 9.41 +++++ +++*++ +++++ Angle PSI ARG+ 58 142.00 170.00 20 24.42 28.30 +++++++++++++++++++* Angle PHI TYR 59 206.00 254.00 16 6.59 9.80 ++++++ ++ +++++ ++ * Angle PHI PHE 60 220.00 256.00 18 8.32 15.06 +++++ +++++++ *+++++ Angle PHI THR 64 280.00 300.00 7 4.05 6.94 + + + ++ +* Angle PHI LYS+ 67 285.00 305.00 12 5.61 8.52 +++ +++ + *++ ++ Angle PHI THR 68 284.00 304.00 15 6.13 10.11 + + + + +++++++*+++ Angle PSI HIS 69 311.00 331.00 14 5.46 8.10 + +++++ *+ +++ ++ + Angle PSI LYS+ 76 310.00 330.00 7 4.49 13.38 ++ +* ++ + Angle PSI LEU 79 310.00 330.00 11 4.36 10.40 + + + +*++++ + + 59 violated distance constraints. 15 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.79 +/- 0.24 A (0.57..1.67 A) Average heavy atom RMSD to mean : 1.42 +/- 0.22 A (1.18..2.13 A)