Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.08 4 41.4 1.21 14 21.4 0.44 16 298.1 24.61 2 31.01 6 39.6 1.47 20 22.6 0.53 22 306.5 24.84 3 35.24 6 46.5 1.12 21 21.7 0.51 27 364.2 36.18 4 36.06 6 50.5 1.22 15 24.3 0.48 25 361.3 21.93 5 38.19 5 54.2 1.52 19 26.0 0.41 30 397.0 20.42 6 38.23 6 53.3 1.21 25 25.9 0.35 23 330.9 29.42 7 38.83 7 55.3 1.53 25 27.3 0.41 19 274.4 23.30 8 38.99 7 51.2 1.25 17 24.8 0.39 25 382.1 31.87 9 41.87 7 50.1 1.85 33 32.2 0.51 22 331.1 23.58 10 42.25 6 49.9 1.66 31 29.6 0.52 25 347.2 50.50 11 42.32 8 49.2 1.87 31 28.5 0.46 20 322.7 30.62 12 44.59 5 53.6 1.28 28 32.7 0.61 29 404.5 26.01 13 45.08 6 58.3 1.32 30 31.8 0.59 24 365.6 29.57 14 45.35 10 51.2 1.20 27 32.1 0.56 26 393.4 32.47 15 46.02 6 60.1 1.65 26 28.7 0.58 30 417.6 26.30 16 47.13 11 58.5 1.40 33 29.7 0.54 22 330.3 24.51 17 47.58 8 62.8 1.35 21 27.9 0.60 24 401.2 32.54 18 47.71 8 59.8 1.35 33 34.3 0.50 33 421.9 26.10 19 47.96 6 63.3 1.44 29 32.4 0.56 30 401.6 25.48 20 48.69 8 57.6 1.46 32 32.6 0.47 32 420.9 22.47 Ave 41.56 7 53.3 1.42 26 28.3 0.50 25 363.6 28.13 +/- 5.72 2 6.3 0.21 6 3.9 0.07 4 43.1 6.54 Min 28.08 4 39.6 1.12 14 21.4 0.35 16 274.4 20.42 Max 48.69 11 63.3 1.87 33 34.3 0.61 33 421.9 50.50 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 HA1 GLY 30 - HG3 PRO 31 3.79 17 1.13 1.65 ++++++++++ ++*++ ++ # peak 2696 # SUP 4.78 Upper HA1 GLY 30 - HG2 PRO 31 3.65 17 1.03 1.32 ++ +++++++ ++*+++++ # peak 2697 # SUP 5.90 Upper HN MET 97 - HA HIS+ 98 4.01 12 0.93 1.11 ++ + +++ * +++ ++ # peak 71 # SUP 1.56 HA ALA 33 - HN MET 97 # SUP 0.02 HN MET 97 - HA ILE 101 # SUP 0.02 Upper HN LYS+ 78 - HB THR 79 3.85 14 1.04 1.34 + * + ++ +++++++++ # peak 300 # SUP 2.16 HN LYS+ 78 - HA ALA 103 # SUP 0.02 HB THR 46 - HN LYS+ 78 # SUP 0.02 Upper HG3 LYS+ 78 - HN LYS+ 81 3.46 6 0.76 1.15 ++ * ++ + # peak 718 # SUP 2.81 HG LEU 43 - HN LYS+ 81 # SUP 0.40 HG3 LYS+ 78 - HN THR 106 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.31 11 0.68 1.28 + + + +++* ++ ++ # peak 919 # SUP 1.81 HN GLY 30 - HN ASN 57 # SUP 0.02 HN GLY 30 - HN LYS+ 60 # SUP 0.02 Angle PHI ILE 19 239.00 273.00 6 4.10 16.49 * ++ + ++ Angle PSI ILE 19 124.00 144.00 7 3.85 10.62 +++ + ++* Angle PSI PHE 21 106.00 132.00 6 3.71 19.92 + *+ + + + Angle PHI ARG+ 22 225.00 267.00 9 5.73 22.37 ++ ++ ++ * ++ Angle PSI ILE 29 109.00 149.00 7 2.87 13.19 + + + +*+ + Angle PSI PRO 31 128.00 150.00 20 20.73 27.16 ++++++++++++++++*+++ Angle PHI LYS+ 32 205.00 253.00 11 6.55 17.27 ++ ++ + +++ ++* Angle PHI ALA 33 246.00 278.00 6 2.97 11.50 +* + + ++ Angle PHI VAL 40 282.00 302.00 6 3.53 11.51 + *+ + ++ Angle PSI ALA 42 314.00 334.00 6 4.55 11.54 +++* + + Angle PSI LEU 43 314.00 338.00 12 5.89 14.30 ++ + + * ++ ++++ + Angle PHI LYS+ 44 263.00 301.00 9 5.66 16.05 + + + + + + *++ Angle PHI GLU- 45 283.00 303.00 8 5.04 15.37 + + +++ ++* Angle PSI ILE 48 308.00 328.00 8 4.17 12.34 +++ + +* + + Angle PSI TRP 51 110.00 138.00 7 5.53 26.01 + ++ * ++ + Angle PHI ARG+ 53 285.00 305.00 7 3.40 9.62 * + + + + + + Angle PSI ARG+ 53 314.00 334.00 16 16.51 32.54 ++ + +++++++++*+++ Angle PHI GLU- 54 256.00 286.00 17 18.57 50.50 ++ +++++*+++++++ ++ Angle PSI GLU- 54 331.00 13.00 10 5.96 16.33 +++ +++ +* + + Angle PHI THR 61 232.00 276.00 7 4.08 19.57 ++ + ++ + * Angle PHI VAL 62 289.00 309.00 7 4.92 19.26 + + ++ *+ + Angle PHI LEU 67 223.00 259.00 7 4.07 22.25 + + + + ++* Angle PSI SER 69 110.00 134.00 8 4.30 13.11 +* + + ++ ++ Angle PSI LYS+ 72 116.00 150.00 8 4.39 13.62 + +++ +* + + Angle PHI ASN 76 276.00 300.00 6 2.99 8.53 * +++ + + Angle PHI THR 79 222.00 272.00 15 14.13 26.10 + ++ + ++ ++++++*++ Angle PSI THR 79 148.00 174.00 11 6.21 15.47 ++*+ + +++ + ++ Angle PHI VAL 80 284.00 304.00 10 5.46 11.11 ++*+ + ++ + + + Angle PSI VAL 80 313.00 333.00 19 8.96 18.38 ++++ ++++++++++++*++ Angle PSI ALA 93 109.00 151.00 6 3.05 10.73 +*+ + + + Angle PHI VAL 94 245.00 279.00 13 7.70 21.93 +++*+++++ + + + + Angle PSI VAL 94 119.00 147.00 8 5.19 19.73 + * + ++++ + Angle PHI MET 97 248.00 292.00 15 6.75 11.90 ++ +++ + *++ + +++++ Angle PSI ILE 100 113.00 143.00 13 6.64 18.96 ++*++++ ++++ + + Angle PHI ILE 101 252.00 274.00 6 4.16 15.45 * +++ + + 6 violated distance constraints. 35 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.19 +/- 1.03 A (3.27..7.52 A) Average heavy atom RMSD to mean : 4.67 +/- 1.00 A (3.80..7.87 A)