Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 27.87 5 51.6 1.18 0 0.2 0.13 3 17.8 0.31 23 329.3 17.35 2 29.70 7 52.7 1.18 0 0.1 0.13 7 17.4 0.31 20 301.9 15.03 3 30.52 8 51.1 1.40 0 0.2 0.19 5 17.0 0.29 18 275.8 18.58 4 31.01 8 52.8 1.40 1 0.3 0.25 6 15.9 0.30 13 259.0 17.19 5 32.25 7 51.1 1.46 0 0.2 0.13 13 18.9 0.28 23 331.2 19.57 6 32.36 6 54.2 1.24 0 0.1 0.09 9 19.0 0.30 20 304.4 18.59 7 32.95 6 55.0 1.72 1 0.2 0.22 9 20.8 0.41 19 315.2 19.42 8 33.22 8 51.8 1.48 0 0.2 0.18 10 18.4 0.63 20 274.7 19.38 9 33.67 7 54.7 1.69 0 0.2 0.14 11 18.8 0.31 17 285.6 19.80 10 33.80 6 56.8 1.36 0 0.1 0.06 14 20.3 0.31 18 302.9 19.19 11 34.05 5 55.2 1.51 0 0.1 0.14 11 19.3 0.36 22 356.4 19.99 12 34.06 9 56.3 1.38 0 0.1 0.08 9 17.3 0.47 15 257.1 17.04 13 34.20 8 54.6 1.43 0 0.2 0.18 13 19.7 0.36 23 334.0 20.00 14 34.73 10 54.7 1.49 0 0.2 0.16 9 19.4 0.40 21 316.4 20.05 15 36.15 8 61.7 1.18 0 0.3 0.17 9 21.1 0.55 25 339.9 20.61 16 36.38 7 57.7 1.46 0 0.1 0.12 18 21.1 0.50 15 287.0 19.18 17 36.99 8 57.7 1.36 0 0.1 0.09 15 19.3 0.43 19 290.6 19.46 18 37.11 8 59.8 1.74 0 0.1 0.08 12 19.4 0.40 20 328.5 19.79 19 41.00 8 66.4 1.59 0 0.1 0.06 12 19.9 0.41 25 368.2 22.75 20 41.40 8 59.6 1.32 1 0.4 0.26 28 26.2 0.64 26 372.6 18.15 Ave 34.17 7 55.8 1.43 0 0.2 0.14 11 19.4 0.40 20 311.5 19.06 +/- 3.30 1 3.8 0.16 0 0.1 0.06 5 2.1 0.11 3 32.8 1.56 Min 27.87 5 51.1 1.18 0 0.1 0.06 3 15.9 0.28 13 257.1 15.03 Max 41.40 10 66.4 1.74 1 0.4 0.26 28 26.2 0.64 26 372.6 22.75 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 3.89 20 1.08 1.18 +*++++++++++++++++++ # peak 298 # SUP 0.34 HN HIS 22 - HA LYS+ 102 # SUP 0.02 Upper HB2 ASN 28 - HN GLN 30 3.26 20 1.22 1.34 +++++++++++++++++*++ # peak 2439 # SUP 4.55 HB2 ASN 28 - HE1 HIS 122 # SUP 0.02 HB2 ASN 28 - HN LYS+ 99 # SUP 0.02 HN GLN 30 - HB2 ASN 35 # SUP 0.28 Upper HN SER 37 - HB2 LYS+ 38 3.82 17 0.93 0.99 ++*++ ++++ +++++ +++ # peak 2529 # SUP 5.23 Upper HB VAL 41 - HB VAL 42 3.33 8 0.82 1.26 ++ + +*+++ # peak 2583 # SUP 4.14 HB VAL 42 - HB2 LEU 71 # SUP 0.94 Upper QB ALA 120 - HN LEU 123 2.84 17 0.99 1.17 ++++++ + + +++++*+++ # peak 2751 # SUP 1.16 QB ALA 120 - HN ALA 124 # SUP 0.23 Upper HA SER 37 - HA LYS+ 38 3.67 11 0.81 1.15 *++ ++ + ++ + ++ # peak 3097 # SUP 5.54 HA LYS+ 38 - HA LEU 40 # SUP 0.55 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 GLU- 15 - HA GLU- 100 # SUP 0.02 HA GLN 17 - HA GLU- 100 # SUP 0.02 HA VAL 42 - HA GLU- 100 # SUP 0.02 HA GLU- 15 - HA LYS+ 38 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.37 13 1.09 1.72 +++ *+++++++ ++ # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.50 HG2 PRO 58 - QG1 VAL 107 # SUP 0.23 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.91 20 1.24 1.59 ++++++++++++++++++*+ # peak 3289 # SUP 6.23 Angle PSI CYS 21 107.00 163.00 20 18.78 20.61 ++++++++++++++*+++++ Angle PSI ASN 28 310.00 330.00 7 3.33 8.07 ++ + * ++ + Angle PHI GLU- 29 284.00 304.00 16 7.10 9.97 + +*+++++++ + ++++ + Angle PSI GLU- 29 312.00 332.00 16 5.90 7.55 +++++++++*+ + +++ + Angle PHI ASN 35 285.00 305.00 17 7.01 10.00 +++ ++++++ ++*+ ++++ Angle PHI SER 37 246.00 280.00 13 5.09 6.47 +++ ++ *+ +++++ + Angle PSI LYS+ 38 25.00 51.00 18 6.79 8.44 ++++++++ ++++ *+++++ Angle PSI THR 39 117.00 143.00 17 8.34 11.80 +++++*+++ + + ++++++ Angle PHI LEU 40 256.00 292.00 17 7.62 12.80 +++++++++ + + +++++* Angle PSI ASP- 44 102.00 128.00 11 4.66 7.42 ++++* + ++ + ++ Angle PSI ARG+ 54 310.00 330.00 6 3.62 18.06 + + + ++* Angle PHI PHE 59 280.00 300.00 7 4.04 9.76 ++ + + + * + Angle PSI VAL 70 114.00 134.00 18 10.19 17.18 ++++++++++* ++++ +++ Angle PHI LEU 71 230.00 270.00 15 6.39 13.91 ++++++ ++ * ++++ ++ Angle PSI PHE 72 123.00 143.00 8 3.68 9.78 + + + *+ + + + Angle PSI SER 85 309.00 329.00 8 4.27 7.20 ++ + + ++ * + Angle PSI THR 94 127.00 161.00 7 3.77 12.34 ++ + + *++ Angle PHI VAL 107 216.00 244.00 19 7.23 9.36 ++ +*+++++++++++++++ Angle PSI VAL 107 121.00 145.00 20 15.72 22.75 ++++++++++++++++++*+ Angle PHI VAL 108 242.00 276.00 16 7.14 20.28 + ++ ++++++ +++++*+ Angle PSI LYS+ 111 112.00 174.00 7 3.43 10.95 + + + + +*+ 8 violated distance constraints. 21 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 1.36 +/- 0.98 A (0.73..5.32 A) Average heavy atom RMSD to mean : 1.80 +/- 0.95 A (1.17..5.58 A)