Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 170.16 14 132.9 2.47 115 65.7 0.99 25 404.0 29.36 2 171.44 11 135.8 2.13 98 59.8 0.78 38 614.5 77.33 3 172.87 9 138.8 2.11 111 67.0 0.94 26 472.9 79.22 4 175.31 14 139.8 2.75 109 60.3 0.94 26 349.1 26.44 5 181.57 9 149.3 1.98 129 69.7 0.83 30 510.4 63.31 6 181.60 10 141.9 3.09 115 67.1 0.87 27 513.4 44.18 7 183.81 10 138.5 2.79 141 71.8 0.81 33 591.5 50.41 8 184.66 14 141.9 2.48 145 76.6 0.93 27 460.2 38.08 9 187.12 14 136.5 2.57 127 71.2 0.95 33 612.2 50.77 10 187.55 13 144.4 3.01 124 68.9 0.81 27 393.3 25.47 11 192.59 17 145.2 3.11 129 69.3 0.80 29 511.4 49.24 12 194.62 8 130.4 2.43 148 81.3 0.99 38 663.8 61.87 13 197.20 14 145.1 2.75 122 73.8 1.20 32 518.8 36.57 14 197.65 12 149.5 1.75 144 79.2 0.84 29 456.5 45.54 15 198.18 15 143.4 2.49 141 75.5 0.91 33 615.9 45.83 16 200.09 13 149.8 2.71 149 80.4 0.88 34 570.2 34.49 17 200.23 12 149.5 2.28 153 77.5 0.89 29 553.2 46.15 18 200.80 17 147.8 2.20 114 67.2 1.12 31 586.3 65.94 19 202.93 8 142.8 2.77 153 82.3 1.20 29 566.0 87.59 20 203.04 15 142.0 2.84 149 82.2 0.90 40 636.3 37.05 Ave 189.17 12 142.3 2.54 131 72.3 0.93 31 530.0 49.74 +/- 10.77 3 5.5 0.36 16 6.7 0.12 4 84.5 17.30 Min 170.16 8 130.4 1.75 98 59.8 0.78 25 349.1 25.47 Max 203.04 17 149.8 3.11 153 82.3 1.20 40 663.8 87.59 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 ALA 57 - HB2 PHE 60 4.62 12 1.77 3.09 + ++*+ +++ + + ++ # peak 480 # SUP 3.71 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.26 7 1.19 1.83 + ++ *++ + # peak 821 # SUP 6.80 HB3 HIS 51 - HN TYR 59 # SUP 0.25 Upper HG LEU 45 - HA LEU 50 3.46 7 1.01 2.17 + ++ + + * + # peak 316 # SUP 2.60 HA LEU 50 - HG13 ILE 61 # SUP 2.00 HA LEU 50 - HB3 ARG+ 58 # SUP 2.77 HA LEU 50 - HG3 ARG+ 58 # SUP 1.52 HA ALA 55 - HB3 ARG+ 58 # SUP 0.40 HA ALA 55 - HG13 ILE 61 # SUP 0.14 Upper HB3 LEU 54 - HD3 ARG+ 71 2.40 6 1.12 2.35 + + + * ++ # peak 477 # SUP 1.28 HB2 LEU 54 - HD3 ARG+ 71 # SUP 1.59 HD3 ARG+ 71 - HG3 LYS+ 73 # SUP 1.21 HB2 PRO 46 - HD3 ARG+ 71 # SUP 0.20 HD3 ARG+ 71 - HG3 LYS+ 76 # SUP 0.46 Upper HA PHE 70 - QE PHE 70 3.26 11 1.58 1.86 + + ++*++ ++ ++ # peak 1512 # SUP 4.64 Upper HA PHE 70 - HZ PHE 70 4.68 19 1.76 1.97 ++++++++++++++*++++ # peak 1516 # SUP 3.30 Upper HA LYS+ 67 - QE PHE 70 3.84 6 0.68 2.43 + + + + * + # peak 1979 # SUP 5.18 Upper HB THR 64 - HN GLN 81 3.47 20 1.72 2.02 ++++++*+++++++++++++ # peak 2036 # SUP 0.94 HB THR 64 - HN PHE 70 # SUP 2.64 HB THR 68 - HN GLN 81 # SUP 0.66 HB THR 68 - HN PHE 70 # SUP 1.75 HN GLY 49 - HB THR 64 # SUP 0.57 HN GLY 49 - HB THR 68 # SUP 1.63 Upper HA LYS+ 67 - QE PHE 70 2.60 6 0.87 2.77 + + + * + + # peak 170 # SUP 5.18 HB3 SER 63 - QE PHE 70 # SUP 1.27 HD2 PRO 46 - QE PHE 70 # SUP 0.70 Upper HA PHE 70 - HZ PHE 70 4.06 6 0.61 1.95 + + + * + + # peak 178 # SUP 3.30 HA LYS+ 67 - HZ PHE 70 # SUP 4.63 HB3 SER 63 - HZ PHE 70 # SUP 1.27 HA THR 68 - HZ PHE 70 # SUP 2.64 HD2 PRO 46 - HZ PHE 70 # SUP 0.99 Upper HN PHE 60 - HN ASN 65 2.69 7 1.03 2.77 ++ + + ++* # peak 512 # SUP 1.14 HN HIS 51 - HN PHE 60 # SUP 1.77 HN ASN 65 - HN ASP- 74 # SUP 0.32 HN HIS 51 - HN ASP- 74 # SUP 0.42 QD2 LEU 54 - HB2 LEU 82 # SUP 1.90 HB2 LEU 45 - HB2 LEU 82 # SUP 1.92 Upper HB2 PHE 60 - QE PHE 70 2.87 7 1.29 3.11 + + * ++ ++ # peak 572 # SUP 3.07 HB3 PHE 60 - QE PHE 70 # SUP 0.84 HN ILE 61 - HN LYS+ 67 # SUP 2.85 HN HIS 51 - HN LYS+ 67 # SUP 0.73 Angle PHI PHE 41 238.00 286.00 10 6.56 25.39 ++* + + + + + + + Angle PSI PHE 41 114.00 136.00 8 5.41 14.80 + * + + + + ++ Angle PHI ASP- 42 231.00 279.00 12 6.98 22.74 + ++ ++++++ +* + Angle PSI PRO 46 122.00 150.00 14 9.87 24.54 ++ + *+ + ++++++ ++ Angle PHI HIS 51 235.00 277.00 11 10.94 46.15 ++ + ++++ ++*+ Angle PSI HIS 51 112.00 150.00 15 16.83 50.41 + ++ +*+ ++ ++++++ + Angle PHI ARG+ 52 206.00 254.00 9 5.02 18.13 + + +*+++ + + Angle PSI ARG+ 52 129.00 163.00 14 13.94 45.58 +++ + ++* +++ ++ ++ Angle PHI CYS 53 265.00 307.00 8 8.70 36.98 + + ++ ++* + Angle PSI CYS 53 118.00 150.00 6 4.01 13.80 + ++ + + * Angle PHI LEU 54 289.00 309.00 8 6.20 28.71 + + + + +*+ + Angle PHI ALA 55 283.00 303.00 18 20.58 65.94 + ++++++++++++++ *++ Angle PSI ALA 55 318.00 342.00 16 12.56 29.36 *++ ++++ ++++++ +++ Angle PHI ARG+ 58 210.00 254.00 13 11.28 34.52 + ++ +++++*+ + ++ Angle PSI ARG+ 58 142.00 170.00 16 35.36 87.59 +++++ +++ ++++++ *+ Angle PHI TYR 59 206.00 254.00 11 14.93 49.24 ++++++ + *+ ++ Angle PHI PHE 60 220.00 256.00 7 16.10 62.77 *+ + + + + + Angle PSI PHE 60 142.00 176.00 15 15.39 38.77 +++++ *++ ++++++ + Angle PHI THR 64 280.00 300.00 16 9.43 26.89 + + ++++++++ +++ +*+ Angle PSI THR 64 309.00 329.00 11 5.70 14.77 + * +++ +++ ++ + Angle PHI ASN 65 287.00 307.00 11 7.87 24.23 * + +++++ ++ + + Angle PSI ASN 65 309.00 335.00 9 6.66 37.05 ++ + + + + ++* Angle PHI LEU 66 285.00 305.00 10 8.84 25.73 + ++ + + + + +*+ Angle PSI LEU 66 307.00 327.00 14 12.14 37.88 +++ *++ ++++++ + + Angle PHI LYS+ 67 285.00 305.00 12 12.82 38.23 + ++* + +++ +++ + Angle PSI LYS+ 67 317.00 337.00 10 7.26 25.67 ++ ++ + ++ + *+ Angle PHI THR 68 284.00 304.00 12 8.69 22.82 ++ * ++ + ++ +++ + Angle PSI THR 68 309.00 329.00 12 10.54 27.14 ++ + * + +++ ++ ++ Angle PHI HIS 69 285.00 305.00 14 10.56 20.56 ++ ++ ++ + ++ ++ *++ Angle PSI HIS 69 311.00 331.00 10 5.79 20.80 + ++ + + ++ *+ + Angle PHI PHE 70 266.00 302.00 10 10.14 26.44 ++ * +++ + + ++ Angle PSI PHE 70 329.00 5.00 13 9.38 35.10 + + +++++ +*+ +++ Angle PHI LYS+ 73 291.00 311.00 9 7.64 27.42 + *+ + + + ++ + Angle PSI ASP- 74 308.00 328.00 8 5.63 25.28 + ++ *+ + + + Angle PHI HIS 75 286.00 306.00 12 6.07 28.97 +++ ++ +*++ ++ + Angle PSI HIS 75 304.00 324.00 10 7.32 35.24 ++ + +++*+++ Angle PHI LYS+ 76 285.00 305.00 10 8.66 42.16 + + ++++ + ++* Angle PSI LYS+ 76 310.00 330.00 13 9.76 44.55 ++++ * ++++ + +++ Angle PHI LYS+ 77 285.00 305.00 14 10.65 32.29 +++ + *+ ++++++ ++ Angle PSI LYS+ 77 308.00 328.00 11 7.18 19.25 + +++++ * + ++ + Angle PHI ARG+ 78 287.00 307.00 7 5.26 18.92 + ++ + + + * Angle PSI ARG+ 78 312.00 332.00 15 13.74 36.57 + +++++ ++*++++ ++ Angle PHI LEU 79 285.00 305.00 16 11.53 33.80 +++++++ ++++ + +*++ Angle PSI LEU 79 310.00 330.00 11 7.38 32.46 ++ + + + +* +++ + Angle PHI LYS+ 80 286.00 306.00 10 7.54 22.98 ++ *+ + + ++ + + Angle PSI LYS+ 80 311.00 331.00 11 13.42 44.34 ++ ++ + * ++ +++ Angle PHI GLN 81 282.00 302.00 13 11.62 38.24 +++ +++ +++++ *+ Angle PSI GLN 81 312.00 338.00 14 10.16 33.00 ++++ +++ +*+ ++ + + Angle PHI LEU 82 271.00 301.00 13 7.44 22.93 * ++ + ++++ +++ + + Angle PHI GLN 89 278.00 300.00 10 6.72 18.28 + * + ++ +++++ 12 violated distance constraints. 50 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.45 +/- 0.79 A (2.18..4.62 A) Average heavy atom RMSD to mean : 4.10 +/- 0.80 A (2.80..5.14 A)