Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 49.67 8 69.9 1.60 17 23.8 0.53 32 494.9 27.49 2 49.96 8 69.2 1.69 26 28.3 0.39 30 494.5 30.70 3 50.17 10 72.5 1.51 17 25.1 0.35 35 519.2 27.93 4 50.86 8 70.4 1.68 17 24.3 0.43 31 490.6 30.84 5 53.06 10 76.3 1.84 17 25.0 0.36 25 433.9 23.05 6 54.41 9 74.3 1.65 21 28.5 0.42 20 422.8 29.50 7 55.20 9 78.2 1.52 21 30.2 0.42 35 501.2 31.32 8 55.59 8 76.6 2.56 18 26.2 0.41 27 445.9 22.10 9 56.08 10 75.1 1.76 25 26.9 0.40 34 505.6 31.40 10 56.97 9 82.4 1.67 29 29.0 0.41 38 521.2 31.99 11 58.65 12 75.2 1.57 27 31.4 0.46 34 484.9 28.09 12 59.00 9 79.8 2.59 17 29.5 0.37 37 459.1 23.50 13 59.32 15 82.9 1.38 19 25.7 0.46 32 504.8 32.89 14 59.43 13 81.4 1.66 23 27.8 0.45 34 488.5 31.45 15 60.51 9 80.6 1.75 18 29.5 0.56 37 525.6 25.69 16 60.76 11 76.6 1.77 35 35.3 0.55 36 501.2 24.01 17 61.57 12 82.4 1.63 24 30.6 0.41 39 558.9 30.59 18 63.14 11 80.7 1.72 24 30.5 0.38 41 599.6 34.25 19 63.40 9 83.9 1.72 29 35.8 0.35 40 593.6 26.09 20 63.76 12 80.6 1.81 35 34.9 0.49 40 553.1 39.68 Ave 57.08 10 77.4 1.75 23 28.9 0.43 34 504.9 29.13 +/- 4.50 2 4.4 0.29 6 3.4 0.06 5 45.5 4.20 Min 49.67 8 69.2 1.38 17 23.8 0.35 20 422.8 22.10 Max 63.76 15 83.9 2.59 35 35.8 0.56 41 599.6 39.68 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ALA 20 - HN HIS 22 3.90 20 1.13 1.22 +++++++*++++++++++++ # peak 298 # SUP 0.34 HN HIS 22 - HA LYS+ 102 # SUP 0.02 Upper HN ASP- 44 - HN LEU 73 4.27 16 0.95 1.31 *+ ++++ +++ +++++++ # peak 1206 # SUP 3.63 HN VAL 42 - HN ASP- 44 # SUP 1.64 HN ASP- 44 - HN LYS+ 106 # SUP 0.02 Upper HZ PHE 72 - HB VAL 75 4.15 20 1.75 2.59 +++++++++++*++++++++ # peak 2233 # SUP 1.42 Upper HB2 ASN 28 - HN GLN 30 3.25 20 1.24 1.39 ++++++++++*+++++++++ # peak 2439 # SUP 4.55 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 Upper QB ALA 120 - HN LEU 123 2.83 12 0.96 1.16 ++ +++ ++++*+ + # peak 2751 # SUP 1.16 QB ALA 120 - HN ALA 124 # SUP 0.23 Upper HA VAL 18 - HB2 PHE 72 3.76 10 0.85 1.32 + + + ++ +*+++ # peak 2882 # SUP 0.43 HA VAL 70 - HB2 PHE 72 # SUP 1.09 Upper HA VAL 70 - HB3 PHE 72 3.89 12 0.90 1.51 ++++++ +* ++ + + # peak 2883 # SUP 1.09 HA VAL 18 - HB3 PHE 72 # SUP 0.75 HB2 SER 37 - HB3 PHE 72 # SUP 0.02 HA LYS+ 33 - HB3 PHE 72 # SUP 0.02 HA1 GLY 16 - HB3 PHE 72 # SUP 0.02 HA GLU- 29 - HB3 PHE 72 # SUP 0.02 Upper HA SER 37 - HA LYS+ 38 3.66 6 0.74 1.02 * ++ + + + # peak 3097 # SUP 5.54 HA LYS+ 38 - HA LEU 40 # SUP 0.56 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA SER 13 - HA GLU- 100 # SUP 0.02 HA SER 37 - HA GLU- 100 # SUP 0.02 HA PRO 58 - HA GLU- 100 # SUP 0.02 HA GLN 17 - HA GLU- 100 # SUP 0.02 HA GLU- 15 - HA GLU- 100 # SUP 0.02 HA VAL 42 - HA GLU- 100 # SUP 0.02 HA THR 46 - HA GLU- 100 # SUP 0.02 HA GLU- 15 - HA LYS+ 38 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.35 11 1.07 1.72 ++ +++ + + ++ * + # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.54 HG2 PRO 58 - QG1 VAL 107 # SUP 0.19 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.89 20 1.23 1.51 ++++*+++++++++++++++ # peak 3289 # SUP 6.33 Angle PSI ILE 19 114.00 146.00 9 5.13 16.93 * + + + +++ ++ Angle PSI ALA 20 109.00 143.00 10 5.52 13.97 + +* ++ ++ ++ + Angle PSI CYS 21 107.00 163.00 20 16.24 19.62 ++++++++++++*+++++++ Angle PSI ASN 28 310.00 330.00 11 5.02 10.27 ++* + + + +++ ++ Angle PHI GLU- 29 284.00 304.00 11 5.71 9.18 + + ++++ +*+ + + Angle PSI GLU- 29 312.00 332.00 8 4.23 6.80 +*+ + + ++ + Angle PHI ASN 35 285.00 305.00 15 5.74 8.40 +++ + + +++ ++++ *++ Angle PSI GLU- 36 317.00 337.00 13 5.52 7.69 + *+ + +++ +++ + ++ Angle PSI THR 39 117.00 143.00 19 9.53 14.70 +++++ ++++++++++*+++ Angle PHI LEU 40 256.00 292.00 12 6.32 12.13 + + * ++++ + + ++ + Angle PHI VAL 43 228.00 266.00 15 7.11 12.00 ++ +++ +++ +*+++++ Angle PSI CYS 53 308.00 328.00 14 7.57 13.17 +*+++++ +++ +++ + Angle PHI ARG+ 54 282.00 302.00 14 8.47 16.07 +*+++++ ++++ ++ + Angle PSI PRO 58 317.00 327.00 12 7.29 27.86 +++ + + ++ ++ +*+ Angle PHI PHE 59 280.00 300.00 6 4.20 26.63 ++ + + * + Angle PSI PHE 59 313.00 333.00 6 2.88 14.00 + ++ * + + Angle PSI PHE 60 306.00 326.00 7 3.91 10.70 + + ++ + *+ Angle PSI LYS+ 66 320.00 354.00 9 5.19 15.38 + +++*+ ++ + Angle PSI LEU 71 116.00 136.00 20 21.57 29.50 +++++*++++++++++++++ Angle PHI PHE 72 237.00 271.00 18 14.62 22.24 +++++++ +++ +++++*++ Angle PSI PHE 72 123.00 143.00 20 26.19 39.68 +++++++++++++++++++* Angle PHI LEU 73 225.00 253.00 18 21.22 32.89 +++++++ +++ *+++++++ Angle PSI LEU 73 132.00 166.00 15 7.82 22.08 + ++++*++++ +++ ++ Angle PHI LYS+ 74 213.00 255.00 20 17.93 24.54 +++++*++++++++++++++ Angle PSI VAL 75 118.00 138.00 8 4.87 14.00 + + + *+ +++ Angle PHI ASP- 76 248.00 290.00 9 5.07 13.58 ++ +++ *+ + + Angle PSI SER 85 309.00 329.00 6 4.70 14.42 + + + ++* Angle PSI ASP- 86 324.00 344.00 6 4.85 21.10 + + + ++* Angle PSI THR 94 127.00 161.00 10 5.26 15.58 + ++ + +*+ ++ + Angle PHI PHE 95 232.00 254.00 11 6.40 14.00 ++ +++ * ++ +++ Angle PSI PHE 97 118.00 138.00 7 3.94 9.12 + + *+ + + + Angle PSI LYS+ 99 118.00 144.00 6 4.19 10.90 *+ ++ ++ Angle PSI ASP- 105 136.00 156.00 9 4.39 9.63 + +* + ++ +++ Angle PHI VAL 107 216.00 244.00 17 7.12 11.11 +++*++ +++++ ++++++ Angle PSI VAL 107 121.00 145.00 20 16.00 22.80 ++++++++++++++++++*+ Angle PHI VAL 108 242.00 276.00 13 8.16 18.77 ++++++ ++++ ++* Angle PSI LYS+ 111 112.00 174.00 9 4.11 9.32 + ++ + + ++*+ Angle PSI ALA 120 308.00 328.00 6 3.49 11.41 * + + +++ Angle PHI LYS+ 121 282.00 302.00 7 4.92 10.27 + * ++ ++ + 10 violated distance constraints. 39 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 1.39 +/- 0.41 A (0.84..2.27 A) Average heavy atom RMSD to mean : 1.87 +/- 0.40 A (1.36..2.75 A)