Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.77 10 57.8 1.63 13 21.7 0.59 24 366.0 27.20 2 43.42 8 62.7 1.85 14 21.2 0.62 25 395.6 18.41 3 43.94 8 65.2 1.69 18 24.6 0.70 24 390.2 21.77 4 44.49 6 65.9 1.69 15 23.9 0.63 28 408.9 30.16 5 46.26 6 65.4 1.60 15 22.7 0.64 28 442.4 33.07 6 47.01 10 62.3 2.01 9 19.5 0.48 27 411.7 32.97 7 47.11 11 65.1 1.70 11 22.3 0.65 28 452.5 25.00 8 47.24 8 67.3 1.57 19 25.7 0.67 33 452.4 28.22 9 47.60 12 64.4 2.01 17 24.7 0.49 30 431.4 18.97 10 50.11 12 67.8 1.56 19 26.6 0.69 31 415.4 24.15 11 52.96 11 76.2 1.76 19 28.1 0.70 25 387.3 19.35 12 54.82 12 74.7 2.04 24 26.1 0.47 29 440.8 22.27 13 56.73 14 78.0 2.03 14 24.7 0.47 27 361.6 19.81 14 57.56 10 75.8 1.76 42 32.8 0.63 31 455.5 21.27 15 57.96 12 80.1 1.87 24 26.3 0.61 35 490.4 24.89 16 58.02 8 73.6 1.63 23 25.2 0.68 41 608.9 28.12 17 58.25 9 75.2 1.69 32 32.5 0.67 29 455.1 26.90 18 59.54 10 74.0 1.83 23 27.5 0.64 30 522.7 37.99 19 61.95 10 80.5 1.70 21 28.9 0.62 30 556.1 42.34 20 63.92 13 78.5 1.81 28 32.0 0.73 36 497.8 30.02 Ave 52.08 10 70.5 1.77 20 25.9 0.62 30 447.1 26.64 +/- 6.63 2 6.6 0.15 8 3.6 0.08 4 61.6 6.31 Min 42.77 6 57.8 1.56 9 19.5 0.47 24 361.6 18.41 Max 63.92 14 80.5 2.04 42 32.8 0.73 41 608.9 42.34 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 3.94 11 0.95 1.16 ++ ++ * +++++ + # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.98 20 1.76 2.04 +++++++++++*++++++++ # peak 328 # SUP 2.28 Upper HA TRP 27 - HE1 TRP 27 4.95 17 1.20 1.51 +++++++ ++ +* ++++++ # peak 1138 # SUP 2.70 HE1 TRP 27 - HA ALA 91 # SUP 0.02 Upper HB2 ASN 28 - HN GLN 30 3.26 20 1.22 1.35 ++*+++++++++++++++++ # peak 2439 # SUP 4.42 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 HB2 ASN 28 - HE1 HIS 122 # SUP 0.02 Upper HN SER 37 - HB2 LYS+ 38 3.82 8 0.85 0.99 ++ ++ * ++ + # peak 2529 # SUP 5.55 Upper HB VAL 41 - HB VAL 42 3.33 6 0.74 1.21 + + + +* + # peak 2583 # SUP 4.15 HB VAL 42 - HB2 LEU 71 # SUP 0.93 HB VAL 42 - QB LYS+ 102 # SUP 0.02 Upper QB ALA 120 - HN LEU 123 2.84 11 0.94 1.18 + + + + +++ +*++ # peak 2751 # SUP 1.09 QB ALA 120 - HN ALA 124 # SUP 0.23 HE21 GLN 17 - QB ALA 120 # SUP 0.02 Upper HA SER 37 - HA LYS+ 38 3.67 6 0.68 1.24 + + +*+ + # peak 3097 # SUP 5.52 HA LYS+ 38 - HA LEU 40 # SUP 0.59 HA SER 37 - HA GLU- 100 # SUP 0.02 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA PRO 58 - HA GLU- 100 # SUP 0.02 HA SER 13 - 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 Upper QG1 VAL 107 - HB VAL 108 3.37 10 0.84 1.34 +++ + +++ ++* # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.55 HG2 PRO 58 - QG1 VAL 107 # SUP 0.36 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.90 19 1.55 1.84 ++++++++++++*+ +++++ # peak 3288 # SUP 0.02 HB VAL 108 - HA THR 118 # SUP 0.02 HB2 PRO 93 - HA THR 118 # SUP 0.02 HB2 GLN 30 - HA THR 118 # SUP 0.02 HB2 ARG+ 54 - HA THR 118 # SUP 0.02 HG3 GLN 30 - HA THR 118 # SUP 0.02 HB3 GLU- 100 - HA THR 118 # SUP 0.02 HG2 PRO 58 - HA THR 118 # SUP 0.02 HB3 PRO 68 - HA THR 118 # SUP 0.02 Upper HB2 PRO 58 - QD PHE 59 4.30 8 0.70 1.21 + + ++ + + +* # peak 153 # SUP 2.96 QD PHE 59 - HB2 GLN 116 # SUP 1.95 QD PHE 59 - HB3 PHE 97 # SUP 0.02 Angle PSI ALA 20 109.00 143.00 18 11.72 18.96 +++ +++++++++++++ *+ Angle PSI CYS 21 107.00 163.00 20 22.38 30.16 +++*++++++++++++++++ Angle PSI ASN 28 310.00 330.00 10 4.55 10.55 ++ ++* + + +++ Angle PHI GLU- 29 284.00 304.00 11 5.77 9.82 +*+ ++ ++ ++ + + Angle PSI GLU- 29 312.00 332.00 14 5.54 7.51 ++ + ++++ ++ ++++ * Angle PHI ASN 35 285.00 305.00 17 6.74 10.64 +++++++++++ +*+ +++ Angle PSI GLU- 36 317.00 337.00 8 4.60 7.31 + +++*+ + + Angle PHI SER 37 246.00 280.00 7 4.76 7.83 + +++++ * Angle PSI LYS+ 38 25.00 51.00 12 4.50 7.62 ++ +++++ + *++ + Angle PSI THR 39 117.00 143.00 16 6.39 9.79 ++++++ ++++ +++*++ Angle PHI LEU 40 256.00 292.00 16 6.53 10.72 ++++++++*+ + ++++ + Angle PSI ASP- 44 102.00 128.00 14 5.84 17.96 ++++++ ++++ ++ * + Angle PSI PRO 58 317.00 327.00 8 5.18 14.72 ++++ + + + * Angle PHI PHE 59 280.00 300.00 7 3.35 12.09 + +* + +++ Angle PSI VAL 70 114.00 134.00 12 6.15 12.47 + + + ++ +++* +++ Angle PSI SER 82 316.00 336.00 7 4.68 8.17 + + + ++ * + Angle PSI VAL 83 303.00 323.00 14 5.19 8.65 +*+++++++++++ + Angle PSI ASP- 86 324.00 344.00 16 8.45 21.75 +++ +++++* +++++++ Angle PHI TRP 87 253.00 289.00 12 7.30 19.55 + + + ++ + * +++++ Angle PHI ALA 91 230.00 276.00 11 6.25 20.15 + ++ + +++*++ + Angle PSI ALA 91 120.00 154.00 18 20.73 33.64 +++++++++ + +++++*++ Angle PHI MET 92 226.00 270.00 18 19.80 37.99 +++++++++ + +++++*++ Angle PSI MET 92 103.00 165.00 11 6.83 18.07 +++*+ + ++ + ++ Angle PSI ASP- 105 136.00 156.00 9 6.16 22.62 ++ + + + +*++ Angle PHI VAL 107 216.00 244.00 16 6.69 10.62 ++++*+++ ++++++ ++ Angle PSI VAL 107 121.00 145.00 20 17.33 26.90 ++++++++++++++++*+++ Angle PHI VAL 108 242.00 276.00 16 9.92 27.00 +++ + +++ ++++++*++ Angle PSI LYS+ 111 112.00 174.00 10 6.53 16.63 ++ ++*++ ++ + Angle PHI LYS+ 112 291.00 311.00 8 3.44 12.48 + + ++++ + * Angle PSI ALA 120 308.00 328.00 6 3.97 14.09 + + ++ * + Angle PHI LYS+ 121 282.00 302.00 10 5.24 9.48 + ++ ++*+++ + 11 violated distance constraints. 31 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 2.33 +/- 0.69 A (1.27..3.70 A) Average heavy atom RMSD to mean : 2.69 +/- 0.70 A (1.67..4.17 A)