Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 47.09 22 79.0 1.46 21 27.4 0.53 19 326.2 24.46 2 47.25 23 81.0 1.49 28 27.9 0.54 16 306.7 26.01 3 47.74 31 80.7 1.41 20 25.0 0.58 22 351.8 23.66 4 47.94 25 81.8 1.57 20 25.4 0.60 21 316.6 20.30 5 47.98 25 81.5 1.54 17 25.4 0.59 18 325.6 24.05 6 48.04 23 82.5 1.45 23 28.4 0.55 29 357.7 22.16 7 48.06 24 82.0 1.46 17 25.8 0.58 28 372.8 25.13 8 48.30 29 80.5 1.51 23 26.1 0.52 22 348.1 21.61 9 48.30 29 82.3 1.48 27 26.0 0.57 23 308.9 22.81 10 48.47 26 81.9 1.51 16 25.9 0.56 26 324.3 21.28 11 48.63 22 80.2 1.43 26 29.4 0.53 26 357.4 23.51 12 48.74 24 81.8 1.47 21 25.5 0.52 25 345.6 24.44 13 48.86 22 84.6 1.45 21 29.1 0.57 16 305.4 23.33 14 48.95 23 80.7 1.55 33 29.3 0.54 24 321.2 21.45 15 49.48 28 84.7 1.45 28 27.9 0.52 22 356.1 20.64 16 49.63 27 85.6 1.61 32 29.0 0.33 25 363.2 23.56 17 49.74 24 82.8 1.49 27 27.3 0.59 22 344.7 19.57 18 49.97 29 82.1 1.50 28 27.8 0.54 27 374.2 20.19 19 50.11 23 83.4 1.43 28 29.0 0.52 28 327.3 23.71 20 50.34 25 82.2 1.47 26 29.7 0.59 29 332.9 21.55 Ave 48.68 25 82.1 1.49 24 27.4 0.54 23 338.3 22.67 +/- 0.92 3 1.6 0.05 5 1.6 0.06 4 21.1 1.75 Min 47.09 22 79.0 1.41 16 25.0 0.33 16 305.4 19.57 Max 50.34 31 85.6 1.61 33 29.7 0.60 29 374.2 26.01 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HE3 TRP 27 - HD22 ASN 28 4.37 19 1.41 1.57 +++*+++++++++++ ++++ # peak 421 # SUP 3.03 Upper QG1 VAL 107 - HN VAL 108 3.42 19 0.71 0.86 *++ ++++++++++++++++ # peak 658 # SUP 4.10 Upper QD1 LEU 63 - HN MET 96 4.51 8 0.54 0.72 +* + + + + + + # peak 725 # SUP 1.12 QD2 LEU 63 - HN MET 96 # SUP 0.70 HN MET 96 - QD2 LEU 115 # SUP 0.25 QD1 LEU 73 - HN MET 96 # SUP 0.02 Upper HN ASN 35 - HA GLU- 36 4.03 20 0.90 0.99 +++++++++++++*++++++ # peak 1115 # SUP 3.97 Upper HA TRP 27 - HE1 TRP 27 4.78 20 1.15 1.61 +++++++++++++++*++++ # peak 1138 # SUP 2.70 Upper HA PHE 59 - HN PHE 60 3.04 13 0.60 0.60 + + ++*+++ ++ +++ # peak 1282 # SUP 4.01 Upper HB2 GLU- 29 - HG2 GLU- 29 2.41 6 0.48 0.65 ++ + +* + # peak 205 # SUP 4.00 Upper QB LYS+ 106 - HB VAL 108 3.31 20 0.78 0.98 ++++++++++++++++*+++ # peak 2228 # SUP 1.32 Upper HA SER 82 - QB ALA 84 3.48 20 0.97 1.09 +++++++++++++*++++++ # peak 2407 # SUP 0.02 HB3 LEU 80 - HA SER 82 # SUP 0.02 HA GLU- 25 - HB2 LEU 31 # SUP 0.02 HA GLU- 25 - HB3 LEU 73 # SUP 0.02 HA GLU- 25 - HB3 LEU 80 # SUP 0.02 Upper HB3 ASN 28 - HD21 ASN 28 3.40 19 0.71 0.76 +++ ++++++++++++*+++ # peak 2436 # SUP 3.60 Upper HN SER 37 - HB2 LYS+ 38 3.66 19 0.92 1.12 ++++++++++*+ +++++++ # peak 2529 # SUP 4.49 Upper HB3 ASP- 44 - QD PHE 45 3.73 19 0.75 0.93 ++++++++++*++++++++ # peak 2599 # SUP 4.40 Upper HD2 PRO 52 - HN ARG+ 54 3.56 11 0.65 1.12 +++*+ +++ + ++ # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN ALA 57 3.71 12 0.67 0.83 ++++++*++ + + + # peak 2694 # SUP 4.64 Upper HB2 PHE 72 - QD2 LEU 73 3.58 9 0.55 0.75 +++ +*+ + + + # peak 2878 # SUP 5.59 Upper HB3 LYS+ 74 - HN VAL 75 3.59 7 0.57 0.71 * ++ ++ + + # peak 2899 # SUP 4.40 Upper HB3 TRP 87 - HE3 TRP 87 3.17 20 0.89 0.90 +++++*++++++++++++++ # peak 2951 # SUP 3.26 Upper HA SER 37 - HA LYS+ 38 3.52 9 0.63 1.32 ++ ++++++ * # peak 3097 # SUP 5.54 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.45 Upper QG2 VAL 107 - QB GLU- 114 2.88 14 0.56 0.79 + +++++++* +++ ++ # peak 3180 # SUP 1.74 Upper QD1 LEU 63 - QG1 VAL 107 2.79 15 0.72 0.96 ++ + +*++++ +++ +++ # peak 3181 # SUP 0.75 QG1 VAL 107 - QD2 LEU 115 # SUP 2.13 QD2 LEU 63 - QG1 VAL 107 # SUP 0.32 Upper QD PHE 59 - QG1 VAL 107 3.08 6 0.51 0.73 + * ++ ++ # peak 3188 # SUP 0.54 Upper HA LYS+ 106 - QG2 VAL 108 3.92 7 0.52 0.77 + ++ + + * + # peak 3202 # SUP 1.42 Upper HA ILE 119 - QB ALA 120 3.75 16 0.84 1.02 + +++++++++ +*++++ # peak 3304 # SUP 4.91 HA ILE 119 - HD2 LYS+ 121 # SUP 2.48 Upper QD1 ILE 119 - HN HIS 122 3.42 7 0.52 0.68 + + + + + + * # peak 3326 # SUP 1.44 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HZ3 TRP 27 - QD2 LEU 31 4.29 6 0.50 0.87 +* + + + + # peak 75 # SUP 1.94 Upper HZ2 TRP 27 - HD21 ASN 28 4.69 14 0.62 0.76 ++++ + +++++ +* ++ # peak 79 # SUP 2.55 Upper QD1 ILE 56 - QD PHE 60 3.98 18 0.88 1.14 + +++++++++++++ +*++ # peak 138 # SUP 0.99 QD PHE 60 - QD2 LEU 73 # SUP 1.32 Upper QD PHE 97 - HA THR 118 4.26 11 0.62 0.97 +++ ++ ++++ *+ # peak 141 # SUP 0.75 QD PHE 97 - HA ILE 119 # SUP 0.92 Upper HB2 PRO 58 - QD PHE 59 4.46 19 0.78 1.11 +++++++ +++++*++++++ # peak 153 # SUP 2.95 QD PHE 59 - HB2 GLN 116 # SUP 2.13 Angle PSI ALA 20 113.00 151.00 15 7.10 10.64 +++*++++++ +++++ Angle PHI GLN 30 286.00 306.00 18 7.63 13.79 * +++++++++++++ ++++ Angle PHI LEU 31 286.00 306.00 6 4.13 6.73 +* + + ++ Angle PHI ASN 35 282.00 302.00 9 4.79 9.68 ++ + ++* +++ Angle PHI SER 37 258.00 294.00 19 9.42 11.79 +++++++++++++++*+ ++ Angle PSI SER 37 344.00 16.00 14 5.96 10.37 + +++++ + + *+++ ++ Angle PSI LEU 40 95.00 135.00 9 3.73 7.71 ++++ + + + * + Angle PSI ASP- 44 93.00 133.00 19 7.36 10.28 *+ +++++++++++++++++ Angle PSI ALA 47 117.00 155.00 6 3.62 9.18 + + +* + + Angle PSI CYS 53 306.00 326.00 14 6.88 13.43 + ++ ++ ++++++ *++ Angle PHI ARG+ 54 281.00 301.00 9 4.94 14.44 ++ ++ ++* + + Angle PHI PHE 59 285.00 305.00 14 6.85 14.78 ++++ ++ + *+ +++ ++ Angle PSI PHE 59 308.00 328.00 13 5.67 12.39 + + ++++++ ++ *++ Angle PHI ASP- 62 286.00 306.00 9 3.53 8.35 + ++++ * + ++ Angle PSI VAL 70 112.00 142.00 7 3.18 7.11 + + + + + +* Angle PSI VAL 75 111.00 133.00 7 3.03 8.36 + ++ ++ * + Angle PHI THR 77 286.00 306.00 7 3.25 8.06 + ++ + ++* Angle PHI ASP- 78 275.00 303.00 8 4.76 8.13 + *+ +++ ++ Angle PSI ASP- 78 314.00 344.00 11 5.58 12.14 + + + ++++ ++ +* Angle PHI ALA 91 215.00 281.00 11 7.30 18.00 + * + ++ +++ +++ Angle PSI ALA 91 131.00 161.00 20 21.77 26.01 +*++++++++++++++++++ Angle PHI MET 92 230.00 272.00 20 20.96 25.13 ++++++*+++++++++++++ Angle PSI MET 92 101.00 153.00 9 9.38 24.46 * +++ ++ + + + Angle PSI PRO 93 115.00 149.00 10 3.99 8.96 * + ++ +++ +++ Angle PSI PHE 97 121.00 145.00 8 4.54 10.68 + ++ + + + *+ Angle PSI LYS+ 102 133.00 157.00 9 4.46 7.22 +* ++ +++ ++ Angle PHI LYS+ 106 209.00 251.00 9 4.87 11.38 ++ ++ ++ + *+ Angle PHI VAL 107 225.00 245.00 18 8.24 15.05 +++++++ ++++++ +*+++ Angle PSI VAL 107 109.00 145.00 20 14.67 17.61 +++++++++++++*++++++ Angle PHI VAL 108 247.00 289.00 11 4.90 10.04 + ++++++* + + + Angle PHI LYS+ 112 286.00 306.00 8 3.52 7.28 + ++++ *++ Angle PSI ALA 120 308.00 328.00 11 5.37 9.34 + + ++ ++ *+ +++ 29 violated distance constraints. 32 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.10 +/- 0.21 A (0.64..1.46 A) Average heavy atom RMSD to mean : 1.53 +/- 0.17 A (1.11..1.81 A)