Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.97 6 62.6 1.65 19 21.5 0.65 22 303.6 30.87 2 40.10 5 60.1 1.65 23 26.3 0.64 27 346.2 31.39 3 43.14 7 68.5 1.70 14 21.9 0.61 18 333.8 32.98 4 43.30 9 64.5 1.60 9 19.4 0.69 18 334.1 26.55 5 43.84 6 67.2 1.61 20 26.6 0.64 22 321.5 34.99 6 45.02 8 62.9 1.70 14 26.5 0.63 24 399.5 33.40 7 45.04 8 68.0 1.80 25 24.2 0.70 19 326.3 28.22 8 46.43 5 67.2 1.62 18 25.6 0.74 31 391.4 31.89 9 46.44 7 66.9 1.58 21 26.1 0.63 27 425.5 32.80 10 46.65 8 70.6 1.62 16 22.2 0.69 24 354.1 30.98 11 47.33 8 67.4 1.75 16 23.6 0.75 31 410.5 26.88 12 47.94 10 70.8 1.61 14 24.9 0.76 16 308.9 25.43 13 48.40 11 72.1 1.65 18 21.7 0.72 18 328.3 30.23 14 48.50 6 71.6 1.59 28 26.2 0.67 21 394.3 29.58 15 48.55 9 65.7 2.02 29 29.1 0.67 23 335.6 29.08 16 49.13 10 72.1 1.86 20 23.4 0.58 25 365.8 34.68 17 51.00 11 76.1 2.26 10 23.3 0.70 20 322.3 22.41 18 51.78 9 72.7 1.92 14 22.9 0.72 29 408.9 24.38 19 52.95 8 75.9 1.34 24 28.3 0.67 29 405.2 28.11 20 53.00 10 74.0 1.70 27 31.5 0.73 26 420.4 25.89 Ave 46.92 8 68.8 1.71 19 24.8 0.68 24 361.8 29.54 +/- 3.65 2 4.3 0.19 6 2.9 0.05 4 39.8 3.42 Min 39.97 5 60.1 1.34 9 19.4 0.58 16 303.6 22.41 Max 53.00 11 76.1 2.26 29 31.5 0.76 31 425.5 34.99 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 3.91 11 0.92 1.11 + + +++++ *+++ # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.95 20 1.30 1.50 ++++++++++++++++*+++ # peak 328 # SUP 2.21 Upper HA TRP 27 - HE1 TRP 27 4.91 8 0.91 1.48 *+ + ++ +++ # peak 1138 # SUP 2.70 HE1 TRP 27 - HA ALA 91 # SUP 0.02 HE1 TRP 27 - HA VAL 107 # SUP 0.02 Upper HB2 ASN 28 - HN GLN 30 3.27 20 1.23 1.45 ++++++++++++++*+++++ # peak 2439 # SUP 4.40 HB2 ASN 28 - HE1 HIS 122 # SUP 0.35 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 HN GLN 30 - HB2 ASN 35 # SUP 0.28 Upper HB VAL 41 - HB VAL 42 3.34 8 0.80 1.13 + *+ + + ++ + # peak 2583 # SUP 4.15 HB VAL 42 - HB2 LEU 71 # SUP 1.01 Upper QD1 ILE 56 - HA ALA 110 3.13 6 0.53 1.64 + + +* ++ # peak 2691 # SUP 2.56 HA PHE 55 - QD1 ILE 56 # SUP 3.83 Upper QG1 VAL 107 - HB VAL 108 3.38 15 1.18 2.02 ++ +++ ++ ++++* +++ # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.92 HG2 PRO 58 - QG1 VAL 107 # SUP 0.35 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.91 19 1.59 1.86 +++++++++++++++*++ + # peak 3288 # SUP 6.30 HB VAL 108 - HA THR 118 # SUP 0.53 Upper HA THR 118 - HG12 ILE 119 3.92 20 1.37 1.65 +*++++++++++++++++++ # peak 3289 # SUP 6.88 Angle PSI ALA 20 113.00 151.00 20 15.22 18.69 ++++++*+++++++++++++ Angle PSI CYS 21 114.00 142.00 20 29.45 34.99 ++++*+++++++++++++++ Angle PHI VAL 24 283.00 303.00 7 3.86 10.64 + + ++ + * + Angle PHI GLU- 25 287.00 307.00 7 3.96 8.39 + + + * + ++ Angle PHI ASN 28 285.00 305.00 10 5.15 11.61 ++ ++ + + + * ++ Angle PSI ASN 28 312.00 332.00 11 4.96 11.19 ++ ++ +++ * + ++ Angle PSI GLU- 29 312.00 334.00 6 4.00 6.88 ++ * + + + Angle PHI LYS+ 33 287.00 307.00 13 5.77 9.79 +++ ++++ +++ ++* Angle PHI SER 37 258.00 294.00 19 8.03 10.47 ++++++*++++++++ ++++ Angle PSI SER 37 344.00 16.00 16 6.30 9.34 ++++++ +++*+ ++ +++ Angle PSI ASP- 44 93.00 133.00 10 4.81 9.11 ++ + + ++++* + Angle PSI CYS 53 306.00 326.00 9 4.63 10.75 ++ ++ +++ + * Angle PSI VAL 70 112.00 142.00 14 6.33 11.38 +++ + +*+++++++ + Angle PSI SER 85 313.00 333.00 6 4.67 7.71 ++ +* + + Angle PHI ASP- 86 280.00 300.00 6 3.79 7.23 + *+ + + + Angle PSI ALA 91 131.00 161.00 6 3.99 15.60 + + + + *+ Angle PHI MET 92 230.00 272.00 10 4.32 16.25 ++ + + + +++*+ Angle PSI MET 92 101.00 153.00 8 4.51 19.18 + ++ +++ * + Angle PSI LYS+ 102 133.00 157.00 7 3.30 8.24 + + * ++ ++ Angle PHI LYS+ 106 209.00 251.00 7 4.14 11.29 ++ + + ++* Angle PHI VAL 107 225.00 245.00 17 7.21 12.33 + +++++++++++++ ++* Angle PSI VAL 107 109.00 145.00 19 11.90 25.89 ++++++++++++++ ++++* Angle PHI VAL 108 247.00 289.00 15 7.94 18.68 +++++ +++ ++ + ++*+ Angle PHI ASP- 113 285.00 305.00 8 5.35 21.86 ++ + +++ +* Angle PSI LEU 115 310.00 330.00 7 3.29 8.98 ++ + *+++ Angle PHI GLN 116 285.00 305.00 8 3.73 13.61 + ++ + ++ *+ Angle PHI ILE 119 286.00 306.00 9 5.81 11.66 + + +++ + + + * Angle PSI ALA 120 308.00 328.00 7 4.19 5.99 ++ ++ ++* 9 violated distance constraints. 28 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 2.39 +/- 0.70 A (1.52..3.93 A) Average heavy atom RMSD to mean : 2.81 +/- 0.69 A (1.91..4.35 A)