Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.50 6 52.2 1.65 7 16.6 0.31 20 310.8 18.89 2 32.89 8 54.1 1.62 10 20.2 0.40 22 315.2 18.86 3 34.18 8 57.3 1.41 6 16.0 0.32 24 315.2 16.47 4 34.94 6 62.4 1.22 8 17.4 0.30 25 325.9 20.71 5 35.06 6 61.3 1.29 17 19.0 0.39 24 329.8 18.56 6 35.95 7 62.6 1.16 16 21.2 0.32 29 346.2 18.21 7 36.67 8 63.2 1.30 9 16.7 0.29 25 307.6 18.16 8 37.54 8 60.9 1.61 9 17.3 0.41 22 313.0 18.86 9 37.92 7 56.8 1.48 22 23.8 0.48 23 383.8 18.78 10 38.06 9 60.3 1.24 16 19.9 0.53 27 341.2 18.91 11 39.17 8 56.8 1.62 16 19.6 0.42 28 394.1 30.54 12 40.22 7 68.1 1.15 9 21.8 0.40 30 419.8 18.16 13 40.32 9 61.8 1.26 23 24.8 0.43 29 378.8 17.91 14 41.63 6 65.8 1.27 13 22.3 0.51 32 424.0 18.52 15 43.20 7 62.2 1.65 23 25.8 0.70 24 345.7 18.92 16 45.29 5 62.5 1.19 38 29.9 0.63 30 375.3 18.99 17 45.41 10 68.5 1.63 21 24.9 0.40 17 348.1 18.56 18 45.90 7 66.8 1.18 38 33.1 0.43 34 441.6 19.79 19 49.03 9 66.6 1.45 19 24.8 0.59 29 464.8 31.69 20 49.21 9 76.5 1.68 17 26.5 0.59 27 389.6 21.64 Ave 39.75 8 62.3 1.40 17 22.1 0.44 26 363.5 20.06 +/- 5.02 1 5.4 0.19 9 4.5 0.11 4 46.2 3.83 Min 32.50 5 52.2 1.15 6 16.0 0.29 17 307.6 16.47 Max 49.21 10 76.5 1.68 38 33.1 0.70 34 464.8 31.69 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 3.92 20 1.03 1.21 +++++++++++++++++++* # peak 298 # SUP 0.34 Upper HB2 ASN 28 - HN GLN 30 3.24 20 1.21 1.30 ++++++++++++++++++*+ # peak 2439 # SUP 4.61 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 Upper HN SER 37 - HB2 LYS+ 38 3.79 18 0.95 1.01 +++ +++++++++ +++++* # peak 2529 # SUP 5.21 Upper QB ALA 120 - HN LEU 123 2.83 9 0.91 1.11 *+ + + + ++++ # peak 2751 # SUP 1.17 QB ALA 120 - HN ALA 124 # SUP 0.23 Upper HA SER 37 - HA LYS+ 38 3.65 12 0.88 1.18 ++++++ + ++* + + # peak 3097 # SUP 5.55 HA LYS+ 38 - HA LEU 40 # SUP 0.57 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA PRO 58 - HA GLU- 100 # SUP 0.02 HA SER 37 - 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 GLN 17 - HA GLU- 100 # SUP 0.02 HA SER 13 - HA GLU- 100 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.35 12 1.12 1.68 +++ ++ + + + +++* # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.54 HG2 PRO 58 - QG1 VAL 107 # SUP 0.09 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.88 20 1.24 1.65 ++++++++++++++*+++++ # peak 3289 # SUP 6.42 Angle PSI ALA 20 109.00 143.00 15 5.82 8.56 ++++ *+++ +++++++ Angle PSI CYS 21 107.00 163.00 20 18.09 19.38 ++++++++++++++++++*+ Angle PSI ASN 28 310.00 330.00 13 5.16 9.60 ++ + ++++++* + + + Angle PHI GLU- 29 284.00 304.00 13 5.94 9.78 +++ * ++ + ++ + +++ Angle PSI GLU- 29 312.00 332.00 16 6.53 11.20 +++++++ ++++++*+ + Angle PHI ASN 35 285.00 305.00 18 7.86 10.58 ++++++++++++++ + *++ Angle PSI GLU- 36 317.00 337.00 7 4.29 6.95 +++ ++ + * Angle PHI SER 37 246.00 280.00 11 5.30 8.47 ++ ++ + ++ + ++* Angle PSI LYS+ 38 25.00 51.00 16 5.85 7.33 ++ ++*+++ ++++++++ Angle PSI THR 39 117.00 143.00 14 5.90 9.13 + ++++ + + ++++*+ + Angle PHI LEU 40 256.00 292.00 14 6.08 9.62 +++++ + + +* ++++ + Angle PSI ASP- 44 102.00 128.00 11 5.55 9.20 ++ +++++ ++* + Angle PSI CYS 53 308.00 328.00 8 4.41 8.25 + + ++ *+ + + Angle PHI ARG+ 54 282.00 302.00 6 3.80 10.77 + + * + + + Angle PSI PRO 58 317.00 327.00 8 5.91 28.99 + ++ +*+ + + Angle PHI PHE 59 280.00 300.00 8 5.35 30.54 + + + *+ + + + Angle PSI VAL 70 114.00 134.00 18 9.16 22.99 ++++++ +++++++++++* Angle PHI LEU 71 230.00 270.00 8 5.40 22.78 + ++++ + + * Angle PHI PHE 72 237.00 271.00 7 3.91 23.23 ++ + ++*+ Angle PHI LEU 73 225.00 253.00 8 3.95 20.46 ++ ++ ++ +* Angle PSI SER 82 316.00 336.00 7 5.04 8.40 + + + + * ++ Angle PSI ASP- 86 324.00 344.00 12 5.63 9.95 + ++++ *+++ ++ + Angle PHI TRP 87 253.00 289.00 10 4.70 7.49 ++++ *+ + ++ + Angle PSI PRO 93 128.00 154.00 6 3.71 15.24 ++ + * + + Angle PHI VAL 107 216.00 244.00 18 6.82 9.37 +++++++++ +++++++ *+ Angle PSI VAL 107 121.00 145.00 20 15.83 20.71 +++*++++++++++++++++ Angle PHI VAL 108 242.00 276.00 16 8.21 13.91 ++++ +++ +++++++ * + Angle PSI LYS+ 111 112.00 174.00 6 4.49 13.48 + ++* + + Angle PHI ILE 119 291.00 311.00 12 5.66 11.68 + +*++ ++++ + + + Angle PSI ALA 120 308.00 328.00 13 5.73 11.52 +++++++ +++ *++ Angle PHI LYS+ 121 282.00 302.00 15 5.58 8.62 +++++++ +++ + * +++ 7 violated distance constraints. 31 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 1.33 +/- 0.30 A (0.85..2.12 A) Average heavy atom RMSD to mean : 1.80 +/- 0.34 A (1.42..2.81 A)