Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 168.08 12 134.7 2.22 107 61.7 0.75 30 483.3 85.85 2 170.63 8 146.3 1.90 103 58.7 0.73 26 509.2 50.95 3 171.06 9 144.3 2.43 119 64.4 0.88 29 437.0 36.40 4 173.48 14 123.8 2.26 107 65.7 0.88 35 615.9 63.95 5 173.62 12 132.0 2.28 113 64.8 0.78 24 451.6 73.60 6 177.47 8 133.4 2.46 133 71.7 0.82 33 620.9 75.50 7 184.90 12 143.7 2.56 116 65.4 0.86 24 460.1 74.54 8 186.38 11 135.8 2.79 120 66.1 0.78 28 557.5 87.92 9 188.20 14 142.2 1.94 109 61.9 0.93 34 658.5 57.28 10 188.43 12 132.4 2.50 151 79.7 0.84 28 543.0 58.20 11 188.84 5 140.9 1.88 142 72.0 0.82 34 722.3 86.40 12 190.79 11 128.7 2.85 131 70.1 1.08 30 668.7 89.90 13 191.20 14 144.0 2.23 127 70.4 1.02 22 472.3 93.71 14 191.33 12 142.6 2.36 138 70.7 0.82 27 551.4 66.96 15 191.39 12 143.3 2.55 138 74.4 0.85 33 624.2 50.31 16 192.44 14 136.1 2.95 133 76.9 1.19 31 512.6 74.70 17 192.45 12 139.7 2.34 151 83.9 0.86 29 527.7 72.13 18 194.21 12 145.4 2.65 128 72.6 0.72 36 649.2 46.31 19 195.14 11 134.9 2.54 130 72.7 0.75 28 603.3 87.10 20 197.68 11 147.0 2.57 117 63.9 0.80 27 649.8 70.65 Ave 185.39 11 138.6 2.41 126 69.4 0.86 29 565.9 70.12 +/- 9.09 2 6.3 0.29 14 6.3 0.12 4 81.5 15.76 Min 168.08 5 123.8 1.88 103 58.7 0.72 22 437.0 36.40 Max 197.68 14 147.0 2.95 151 83.9 1.19 36 722.3 93.71 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 PHE 60 - HB ILE 61 3.89 6 1.03 1.86 + + + * + + # peak 325 # SUP 6.13 HB ILE 61 - HN ASP- 74 # SUP 0.96 HG3 PRO 46 - HN PHE 60 # SUP 0.34 HG3 PRO 46 - HN ASP- 74 # SUP 0.28 Upper HA TYR 59 - HN ILE 61 3.57 6 1.12 2.25 + ++ ++ * # peak 455 # SUP 6.45 Upper HN ALA 57 - HB2 PHE 60 4.60 9 1.55 2.56 + +++*+ ++ + # peak 480 # SUP 3.72 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HA TYR 59 - HN ASP- 62 4.50 6 1.04 2.50 ++ +* + + # peak 887 # SUP 6.33 Upper HA PHE 70 - HZ PHE 70 4.68 20 1.72 1.85 ++++++++++++++++*+++ # peak 1516 # SUP 3.30 Upper HA TYR 59 - HG13 ILE 61 4.79 13 1.55 1.88 ++++ + +++ +* +++ # peak 1588 # SUP 4.76 Upper HB THR 64 - HN GLN 81 3.47 12 1.58 1.93 ++ +++*++ + + ++ # peak 2036 # SUP 0.94 HB THR 64 - HN PHE 70 # SUP 2.57 HB THR 68 - HN GLN 81 # SUP 0.66 HB THR 68 - HN PHE 70 # SUP 1.74 HN GLY 49 - HB THR 64 # SUP 0.55 HN GLY 49 - HB THR 68 # SUP 1.63 Upper QD TYR 59 - HA ARG+ 78 4.08 10 1.25 2.10 ++ ++++ + *+ + # peak 95 # SUP 1.33 QD TYR 59 - HA ASP- 62 # SUP 1.11 QD TYR 59 - HB THR 64 # SUP 0.97 QD TYR 59 - HA LYS+ 80 # SUP 0.39 QD TYR 59 - HB THR 68 # SUP 0.48 QD TYR 59 - HA HIS 75 # SUP 0.11 HA ALA 55 - QD TYR 59 # SUP 0.36 HA LEU 54 - QD TYR 59 # SUP 0.20 Upper QE PHE 60 - HB2 HIS 69 3.55 12 1.41 2.22 *++++ +++ ++ ++ # peak 154 # SUP 1.22 HB3 TYR 59 - QE PHE 60 # SUP 7.18 HB3 ASP- 44 - QE PHE 60 # SUP 2.00 QE PHE 60 - HG3 GLN 81 # SUP 1.75 Upper HA LEU 45 - HB2 TYR 59 3.63 6 1.06 2.54 + + +++ * # peak 177 # SUP 1.72 HZ PHE 70 - HN LEU 79 # SUP 2.16 HZ PHE 70 - HN SER 83 # SUP 0.15 HZ PHE 70 - HN LEU 82 # SUP 0.09 Upper QE TYR 59 - HZ PHE 70 3.52 7 1.06 1.89 + + ++ *+ + # peak 524 # SUP 2.85 QE PHE 60 - HZ PHE 70 # SUP 1.84 HB2 ASP- 44 - HN HIS 75 # SUP 2.75 HB2 PHE 60 - HN HIS 75 # SUP 1.99 HB2 ASN 65 - HN HIS 75 # SUP 0.30 Upper HN PHE 60 - HN ASN 65 3.46 14 1.86 2.85 + +++++++ * + ++++ # peak 471 # SUP 0.90 HN HIS 51 - HN PHE 60 # SUP 1.66 HN ASN 65 - HN ASP- 74 # SUP 0.35 HN HIS 51 - HN ASP- 74 # SUP 0.42 HA LEU 50 - HN ALA 57 # SUP 3.25 HN ALA 57 - HA GLN 81 # SUP 3.59 HA2 GLY 47 - HN ALA 57 # SUP 1.77 Angle PHI PHE 41 238.00 286.00 11 9.29 25.53 + + + ++++* + ++ Angle PSI PHE 41 114.00 136.00 13 9.33 26.54 +++ +* + ++ +++ + + Angle PHI ASP- 42 231.00 279.00 12 9.26 38.48 ++ ++ +++ *++++ Angle PSI PRO 46 122.00 150.00 14 13.15 41.33 +++ ++ + +++ * + +++ Angle PHI HIS 51 235.00 277.00 13 11.25 34.34 + + ++++++ ++++ * Angle PSI HIS 51 112.00 150.00 11 11.79 48.51 +++ ++ +++ ++ * Angle PHI ARG+ 52 206.00 254.00 9 7.67 26.98 + *+ +++ + ++ Angle PSI ARG+ 52 129.00 163.00 18 22.81 42.11 ++++++ ++*+++++ ++++ Angle PHI CYS 53 265.00 307.00 13 18.81 53.84 + ++ +++ + ++++*+ Angle PHI LEU 54 289.00 309.00 11 7.82 23.54 +++++ * ++ +++ Angle PSI LEU 54 313.00 343.00 6 3.95 36.34 +++ ++ * Angle PHI ALA 55 283.00 303.00 7 6.43 23.78 ++ * ++ + + Angle PSI ALA 55 318.00 342.00 7 3.71 14.15 ++ + + *+ + Angle PHI ARG+ 58 210.00 254.00 14 12.69 35.07 ++++++ + ++*++++ Angle PSI ARG+ 58 142.00 170.00 19 46.38 74.70 ++++++++++++++ *++++ Angle PHI TYR 59 206.00 254.00 12 15.69 70.65 ++++ +++ + + ++* Angle PSI TYR 59 122.00 168.00 14 16.31 59.36 ++ ++++++++* + + + Angle PHI PHE 60 220.00 256.00 7 8.29 49.15 * ++ ++ ++ Angle PSI PHE 60 142.00 176.00 20 65.36 93.71 ++++++++++++*+++++++ Angle PHI THR 64 280.00 300.00 13 12.08 27.99 + ++++ +++ *+ +++ Angle PSI THR 64 309.00 329.00 6 2.99 8.69 ++ + +* + Angle PHI ASN 65 287.00 307.00 16 11.37 29.24 + +++ ++++++++++*+ Angle PSI ASN 65 309.00 335.00 10 7.87 22.71 +++ + + + +++* Angle PHI LEU 66 285.00 305.00 14 13.08 28.31 +*++ ++++ ++ + +++ Angle PSI LEU 66 307.00 327.00 10 7.72 24.57 +++ + * + + +++ Angle PSI LYS+ 67 317.00 337.00 7 4.13 14.11 + *+ + + ++ Angle PHI THR 68 284.00 304.00 9 6.54 21.65 ++ * + + +++ + Angle PSI THR 68 309.00 329.00 14 9.62 25.67 +* +++++++ + ++ ++ Angle PHI HIS 69 285.00 305.00 11 7.70 23.14 +++ + + * ++ +++ Angle PSI HIS 69 311.00 331.00 16 11.80 22.06 ++++++ + ++++ ++*++ Angle PHI PHE 70 266.00 302.00 9 5.72 22.67 + ++ ++ + +*+ Angle PSI PHE 70 329.00 5.00 13 10.59 26.42 ++++ + + + ++++ * + Angle PHI LYS+ 73 291.00 311.00 11 7.28 27.76 ++ +++ + + * + + + Angle PSI LYS+ 73 314.00 334.00 7 5.79 24.55 + * +++ ++ Angle PHI ASP- 74 285.00 305.00 9 5.95 22.59 +++++ + +* + Angle PSI ASP- 74 308.00 328.00 6 3.48 10.47 + + +*+ + Angle PHI HIS 75 286.00 306.00 13 7.84 25.04 ++ + ++ *++++ + ++ Angle PSI HIS 75 304.00 324.00 6 5.31 21.92 + + ++ + * Angle PHI LYS+ 76 285.00 305.00 8 5.84 25.04 + + ++ + *+ + Angle PSI LYS+ 76 310.00 330.00 12 10.85 34.66 + +* +++ ++++++ Angle PHI LYS+ 77 285.00 305.00 11 6.54 21.61 + *++ +++ ++ + + Angle PSI LYS+ 77 308.00 328.00 10 5.18 17.48 ++*+ + + ++ + + Angle PHI ARG+ 78 287.00 307.00 12 8.65 23.79 + + + ++++ + *+++ Angle PSI ARG+ 78 312.00 332.00 9 10.22 63.78 + + ++ *+ + + + Angle PHI LEU 79 285.00 305.00 10 7.75 47.44 + +++ ++* + + + Angle PSI LEU 79 310.00 330.00 18 14.53 35.81 ++++++++ +++ *++++++ Angle PHI LYS+ 80 286.00 306.00 13 9.64 22.25 ++++ ++ +* ++ +++ Angle PHI GLN 81 282.00 302.00 6 4.20 15.77 *+ +++ + Angle PSI LEU 82 319.00 341.00 6 3.29 8.67 * + ++ ++ Angle PSI GLN 89 305.00 355.00 7 4.25 15.22 + +* + + ++ Angle PHI GLU- 90 283.00 303.00 7 3.73 13.90 + ++ + * + + 12 violated distance constraints. 51 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.93 +/- 1.14 A (1.82..5.86 A) Average heavy atom RMSD to mean : 3.60 +/- 1.07 A (2.54..6.43 A)