Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 119.89 8 118.9 1.85 85 53.5 0.62 22 305.4 20.94 2 125.57 9 119.6 2.20 94 56.5 0.58 23 361.7 29.44 3 129.49 7 126.6 1.87 92 51.3 0.68 33 395.1 31.67 4 130.65 6 122.9 2.71 106 61.4 0.73 33 481.4 27.84 5 133.30 9 127.2 2.12 100 58.1 0.62 28 328.4 34.20 6 135.89 9 128.1 1.87 108 63.1 0.71 25 365.4 27.47 7 137.30 4 127.7 1.96 86 53.2 0.72 32 535.3 57.08 8 137.64 10 125.3 2.25 103 57.4 0.65 30 417.8 24.88 9 137.72 7 135.4 1.84 112 63.7 0.71 31 367.1 27.96 10 137.75 6 123.4 1.94 113 62.9 0.70 29 396.8 24.26 11 138.91 6 130.0 2.10 106 63.2 0.74 35 560.9 43.13 12 141.74 8 122.5 2.48 93 57.0 1.02 26 379.3 31.10 13 143.10 7 125.3 2.52 104 61.8 0.70 33 449.2 33.75 14 143.78 7 128.1 2.20 96 60.0 0.74 32 458.5 43.31 15 144.81 12 132.5 1.94 94 56.0 0.64 27 361.9 28.88 16 145.31 9 130.6 2.30 108 62.5 0.79 35 449.2 24.59 17 146.23 7 134.5 1.80 104 61.1 0.73 24 389.3 44.76 18 147.61 10 131.0 2.49 108 63.7 0.86 23 344.0 42.15 19 147.82 6 129.3 2.80 102 60.7 0.89 31 450.7 54.57 20 148.07 9 127.5 2.24 120 67.8 0.65 33 531.8 74.54 Ave 138.63 8 127.3 2.17 102 59.7 0.72 29 416.4 36.33 +/- 7.62 2 4.4 0.29 9 4.1 0.10 4 69.6 13.15 Min 119.89 4 118.9 1.80 85 51.3 0.58 22 305.4 20.94 Max 148.07 12 135.4 2.80 120 67.8 1.02 35 560.9 74.54 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN GLU- 90 - HA ALA 92 3.08 10 1.50 2.48 + +++ +*++ ++ # peak 203 # SUP 2.54 HN GLU- 90 - HA ARG+ 94 # SUP 1.43 Upper HB2 LEU 82 - QB ALA 96 2.40 8 1.05 2.71 ++*++ + + + # peak 514 # SUP 1.47 HD2 LYS+ 80 - HB2 LEU 82 # SUP 0.63 HG3 LYS+ 80 - HB2 LEU 82 # SUP 0.42 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HG12 ILE 61 - HB2 LEU 82 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.27 10 1.53 1.85 +++ * + ++ + + + # peak 1512 # SUP 4.86 Upper HA PHE 70 - HZ PHE 70 4.69 19 1.74 1.88 +++++++++++*+ ++++++ # peak 1516 # SUP 3.76 Upper HD3 ARG+ 58 - HG LEU 79 3.75 6 0.96 2.49 +++ + + * # peak 1988 # SUP 1.46 HD3 ARG+ 78 - HG LEU 79 # SUP 3.67 HD3 PRO 46 - HG LEU 79 # SUP 1.58 Upper HB THR 64 - HN PHE 70 3.48 14 1.55 1.78 +*++++ ++++++ + + # peak 2036 # SUP 2.85 HB THR 64 - HN GLN 81 # SUP 0.88 HB THR 68 - HN PHE 70 # SUP 1.75 HB THR 68 - HN GLN 81 # SUP 0.57 HN GLY 49 - HB THR 64 # SUP 0.58 HN GLY 49 - HB THR 68 # SUP 1.60 Upper QD TYR 59 - HA ARG+ 78 4.08 6 1.16 1.80 + ++ *+ + # peak 95 # SUP 1.19 QD TYR 59 - HA ASP- 62 # SUP 1.20 QD TYR 59 - HA LYS+ 80 # SUP 0.35 QD TYR 59 - HA HIS 75 # SUP 0.10 HA LEU 54 - QD TYR 59 # SUP 0.16 QD TYR 59 - HB THR 64 # SUP 0.10 Upper HB2 PHE 60 - HZ PHE 60 4.12 17 1.55 1.64 +++++++++++++ * ++ + # peak 188 # SUP 3.62 HB3 TYR 59 - HZ PHE 60 # SUP 3.88 HB3 ASP- 44 - HZ PHE 60 # SUP 0.09 HZ PHE 41 - HB3 TYR 59 # SUP 0.10 Angle PHI HIS 51 235.00 277.00 8 6.71 24.01 ++++ + * + + Angle PSI HIS 51 112.00 150.00 16 13.98 43.37 ++++*+++ +++++++ + Angle PSI ARG+ 52 129.00 163.00 6 8.42 54.57 ++ ++ + * Angle PHI CYS 53 265.00 307.00 11 7.69 29.15 +++ +++++ +*+ Angle PSI CYS 53 118.00 150.00 10 7.89 25.57 + +* + +++++ + Angle PHI LEU 54 289.00 309.00 6 4.47 22.07 + * + + ++ Angle PHI ALA 55 283.00 303.00 7 3.53 15.04 ++ + * + ++ Angle PSI ARG+ 58 142.00 170.00 9 5.16 20.33 +++ + + + + +* Angle PHI TYR 59 206.00 254.00 15 14.42 31.67 ++*+++ ++++++ +++ Angle PHI PHE 60 220.00 256.00 8 4.09 16.53 + + + + + *+ + Angle PSI PHE 60 142.00 176.00 10 6.38 20.96 + + ++* ++ + ++ Angle PHI THR 64 280.00 300.00 16 8.97 16.43 *++++++++ +++++++ Angle PSI THR 64 309.00 329.00 13 7.34 17.28 + +++++ +++*++ + Angle PHI ASN 65 287.00 307.00 18 9.72 20.77 +++++++++++* + +++++ Angle PSI ASN 65 309.00 335.00 10 7.49 17.08 + ++++ +*+++ Angle PHI LEU 66 285.00 305.00 14 7.38 16.01 + +++*+ ++++ + +++ Angle PSI LEU 66 307.00 327.00 6 4.45 20.00 ++ ++* + Angle PHI LYS+ 67 285.00 305.00 15 7.01 18.79 ++++++* +++ ++ +++ Angle PHI THR 68 284.00 304.00 6 2.70 9.31 * +++ ++ Angle PSI THR 68 309.00 329.00 9 5.48 15.21 ++ + ++++* + Angle PHI HIS 69 285.00 305.00 15 11.54 24.88 + ++++ *+++++++++ Angle PSI HIS 69 311.00 331.00 6 4.64 13.03 +* ++ ++ Angle PHI PHE 70 266.00 302.00 19 12.14 22.34 +++++++++++*++++++ + Angle PSI PHE 70 329.00 5.00 8 4.45 23.88 + ++*+ + ++ Angle PHI LYS+ 73 291.00 311.00 8 4.36 19.21 * ++ + + ++ + Angle PHI HIS 75 286.00 306.00 10 6.05 16.21 ++ + + ++ + + *+ Angle PSI LYS+ 76 310.00 330.00 9 5.95 21.26 ++ +++ + ++ * Angle PHI LYS+ 77 285.00 305.00 10 5.21 21.00 ++ ++ + ++++* Angle PSI LYS+ 77 308.00 328.00 9 5.02 19.49 +* ++ ++++ + Angle PHI ARG+ 78 287.00 307.00 6 3.77 17.87 *+ + + + + Angle PSI ARG+ 78 312.00 332.00 15 13.58 29.51 ++++ +++++ + ++*+ + Angle PHI LEU 79 285.00 305.00 11 5.88 19.86 +++ + +++ + +*+ Angle PSI LEU 79 310.00 330.00 12 10.96 38.35 ++ ++ + +++++ *+ Angle PHI LYS+ 80 286.00 306.00 11 7.94 22.17 + ++ + *++++ ++ Angle PSI LYS+ 80 311.00 331.00 10 10.55 44.76 ++ + ++ ++* ++ Angle PHI GLN 81 282.00 302.00 14 11.60 43.13 ++ +++++* ++++++ Angle PSI GLN 81 312.00 338.00 11 14.79 74.54 +++ + + ++++ + * Angle PHI LEU 82 271.00 301.00 18 15.45 42.15 +++++++++++++++ +* + Angle PSI GLN 89 305.00 355.00 10 9.35 43.31 + + +++ +++*+ Angle PHI GLU- 90 283.00 303.00 15 11.03 31.10 +++ ++++* +++++++ Angle PSI GLU- 90 311.00 331.00 14 11.22 34.20 +++ *+++ ++ ++++ + Angle PHI GLU- 91 273.00 305.00 10 7.94 27.29 ++ +++* +++ + Angle PHI GLU- 93 284.00 304.00 11 5.80 12.48 +* + +++++ + ++ Angle PSI GLU- 93 312.00 332.00 13 11.69 27.84 ++ * ++++ ++ + +++ Angle PHI ARG+ 94 287.00 307.00 14 9.16 24.02 + ++ +++++ ++ + ++* Angle PSI ALA 95 306.00 356.00 6 3.24 13.37 + + + + * + Angle PHI TYR 101 236.00 284.00 7 3.76 10.33 ++ + * +++ Angle PSI TYR 101 108.00 144.00 8 5.25 18.34 + *+ + +++ + 8 violated distance constraints. 48 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.10 +/- 1.05 A (2.03..5.16 A) Average heavy atom RMSD to mean : 3.75 +/- 1.12 A (2.54..5.90 A)