Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.63 28 74.8 1.35 21 25.9 0.49 27 413.1 37.03 2 52.05 23 76.1 1.38 24 26.6 0.44 25 442.0 37.22 3 52.66 23 78.4 1.36 21 25.5 0.44 28 414.8 39.66 4 53.35 24 79.7 1.35 24 26.2 0.49 28 456.3 39.96 5 56.75 34 76.2 1.29 25 29.7 0.51 31 450.9 36.82 6 56.89 28 84.4 1.30 24 28.6 0.49 31 455.6 40.28 7 57.06 26 84.5 1.48 17 27.0 0.38 26 445.2 38.27 8 57.07 25 82.7 1.44 28 30.0 0.53 31 444.1 36.80 9 57.36 32 85.0 1.36 22 29.4 0.39 29 456.6 41.38 10 57.39 25 83.4 1.43 19 28.3 0.50 31 458.9 40.42 11 57.46 23 84.4 1.55 24 28.0 0.44 26 427.9 37.04 12 57.56 30 83.0 1.55 28 29.9 0.47 27 436.2 36.49 13 57.92 27 80.2 1.41 22 30.8 0.50 29 446.4 39.94 14 57.93 33 83.3 1.36 24 28.8 0.49 27 447.6 38.95 15 57.98 27 85.1 1.49 26 28.2 0.54 31 442.9 37.23 16 58.37 26 82.3 1.39 28 30.0 0.66 38 517.1 40.94 17 58.45 27 83.8 1.44 21 29.0 0.49 25 450.1 41.64 18 58.87 27 85.0 1.49 23 28.8 0.48 25 420.0 39.45 19 59.15 31 84.3 1.30 23 28.7 0.48 26 431.9 38.46 20 59.30 33 89.5 1.45 27 30.3 0.47 25 404.7 40.20 Ave 56.76 28 82.3 1.41 24 28.5 0.48 28 443.1 38.91 +/- 2.30 3 3.6 0.08 3 1.5 0.06 3 22.9 1.65 Min 51.63 23 74.8 1.29 17 25.5 0.38 25 404.7 36.49 Max 59.30 34 89.5 1.55 28 30.8 0.66 38 517.1 41.64 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 HA ALA 20 - HN HIS 22 3.80 20 1.16 1.21 +++++++++++++++++++* # peak 298 # SUP 0.34 Upper HE3 TRP 27 - HD22 ASN 28 4.36 16 0.77 1.11 +++ ++++++ *+ +++++ # peak 421 # SUP 3.01 Upper QD1 LEU 63 - HN MET 96 4.50 18 0.85 1.30 ++ +++*++++++++ ++++ # peak 725 # SUP 0.79 HN MET 96 - QD2 LEU 115 # SUP 1.04 QD2 LEU 63 - HN MET 96 # SUP 0.58 QD1 LEU 73 - HN MET 96 # SUP 0.02 Upper QD2 LEU 73 - HN LYS+ 74 3.73 11 0.57 0.92 + +++ + + ++ +*+ # peak 837 # SUP 5.64 Upper HN ASN 35 - HA GLU- 36 4.02 20 0.88 0.98 +++++++++++++++++*++ # peak 1115 # SUP 3.97 Upper HA TRP 27 - HE1 TRP 27 4.77 20 1.36 1.55 +++++++++++*++++++++ # peak 1138 # SUP 2.71 Upper HA PHE 59 - HN PHE 60 3.03 7 0.58 0.61 + + ++++ * # peak 1282 # SUP 3.99 Upper HA THR 26 - HB THR 26 2.40 13 0.60 0.66 ++ +++++ ++++ +* # peak 166 # SUP 3.11 Upper HA LYS+ 74 - HG3 LYS+ 74 3.00 7 0.55 0.80 + * + ++ ++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper QB LYS+ 106 - HB VAL 108 3.33 20 1.01 1.14 ++++++*+++++++++++++ # peak 2228 # SUP 1.29 Upper QG1 VAL 75 - HN ASP- 76 3.34 6 0.26 0.87 + + + + +* # peak 2238 # SUP 4.97 Upper HB3 MET 92 - HB3 PRO 93 3.33 7 0.49 1.40 +++ + * + + # peak 2257 # SUP 1.82 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 HB3 PRO 93 - HD2 LYS+ 111 # SUP 0.02 Upper HA SER 82 - QB ALA 84 3.50 20 0.98 1.10 +++++*++++++++++++++ # peak 2407 # SUP 2.85 Upper HB2 LYS+ 38 - HN THR 39 3.29 20 0.75 0.78 ++++++++++*+++++++++ # peak 2530 # SUP 5.29 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB VAL 41 - HB VAL 42 3.21 20 1.18 1.49 +++++++++++++++++*++ # peak 2583 # SUP 4.19 HB VAL 42 - HB2 LEU 71 # SUP 1.97 Upper HB3 ASP- 44 - QD PHE 45 3.75 20 0.84 1.09 ++++++++*+++++++++++ # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.59 6 0.51 0.75 ++ * + ++ # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper HA LEU 67 - QD2 LEU 67 2.88 6 0.28 0.76 ++ +* ++ # peak 2813 # SUP 2.76 Upper HB3 LYS+ 74 - HN VAL 75 3.61 11 0.60 0.72 + +*++ ++ + ++ + # peak 2899 # SUP 4.28 Upper HB3 TRP 87 - HE3 TRP 87 3.19 20 0.87 0.90 +++++++++++++++*++++ # peak 2951 # SUP 3.19 Upper HD1 TRP 87 - QG2 ILE 89 3.51 20 0.85 1.01 ++*+++++++++++++++++ # peak 2965 # SUP 0.64 Upper HA SER 37 - HA LYS+ 38 3.54 20 1.02 1.27 ++++++++++++*+++++++ # peak 3097 # SUP 5.57 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.42 Upper HB VAL 107 - QD2 LEU 115 3.89 19 0.89 1.09 +++++* +++++++++++++ # peak 3172 # SUP 0.75 QD2 LEU 63 - HB VAL 107 # SUP 0.31 QD1 LEU 63 - HB VAL 107 # SUP 0.02 Upper HA LYS+ 106 - QG2 VAL 108 3.94 15 0.72 0.86 +++ ++* ++++ ++ +++ # peak 3202 # SUP 1.42 Upper QD PHE 95 - QD2 LEU 115 3.37 7 0.44 0.73 + *+++ ++ # peak 3258 # SUP 1.54 Upper HA ILE 119 - QB ALA 120 3.78 18 0.98 1.09 +++++++ ++++++++*++ # peak 3304 # SUP 5.00 HA ILE 119 - HD2 LYS+ 121 # SUP 2.34 Upper QD1 ILE 119 - HN HIS 122 3.44 8 0.58 0.99 ++ * + +++ + # peak 3326 # SUP 1.43 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QD PHE 97 - HA ILE 119 3.96 8 0.56 0.85 + ++ + + + * + # peak 141 # SUP 1.13 QD PHE 97 - HA THR 118 # SUP 1.03 Upper QD PHE 59 - HA ILE 119 4.31 7 0.55 1.00 + + *++ + + # peak 150 # SUP 2.25 QD PHE 59 - HA THR 118 # SUP 1.61 Upper HB2 PRO 58 - QD PHE 59 4.15 18 1.18 1.48 ++++++ + +++++*+++++ # peak 153 # SUP 2.95 QD PHE 59 - HB2 GLN 116 # SUP 2.07 Angle PSI ALA 20 109.00 143.00 7 4.75 7.85 + +* + + + + Angle PSI CYS 21 107.00 163.00 20 19.22 22.57 ++++++++++++++++*+++ Angle PHI ASN 35 285.00 305.00 20 7.65 9.14 ++++++++++++++++*+++ Angle PSI LYS+ 38 25.00 51.00 13 5.70 8.77 +++ +++++ ++* + + Angle PSI THR 39 117.00 143.00 20 10.76 16.08 ++++++++++++*+++++++ Angle PHI LEU 40 256.00 292.00 20 10.78 14.36 ++++++++++*+++++++++ Angle PSI VAL 42 110.00 132.00 6 3.36 9.50 + + + +* + Angle PSI ALA 47 109.00 151.00 11 5.38 8.51 + +++++ ++ +*+ Angle PSI SER 48 322.00 342.00 12 5.49 9.64 ++*++ ++ + + + ++ Angle PSI CYS 53 308.00 328.00 13 6.08 9.18 +* + ++++ + + ++++ Angle PHI ARG+ 54 282.00 302.00 15 7.42 14.20 ++++++ +*++ + + +++ Angle PHI PHE 59 280.00 300.00 18 10.42 15.90 ++++++ + ++*++++++++ Angle PSI ALA 64 307.00 327.00 6 3.09 8.24 + ++ + + * Angle PSI LYS+ 66 320.00 354.00 6 3.17 6.85 + + * ++ + Angle PSI VAL 70 114.00 134.00 18 7.85 14.10 ++++++ +* ++++++++++ Angle PHI LEU 71 230.00 270.00 7 3.54 11.83 + +* ++ ++ Angle PHI LEU 73 225.00 253.00 6 3.17 10.84 + + +* ++ Angle PHI VAL 75 228.00 266.00 9 4.25 7.45 + * ++ + + + ++ Angle PSI VAL 75 118.00 138.00 6 3.41 7.89 + + * + + + Angle PSI SER 82 316.00 336.00 19 7.30 12.03 ++ ++++++++++++*++++ Angle PSI VAL 83 303.00 323.00 15 5.45 8.75 +++++++* +++++ + + Angle PSI SER 85 309.00 329.00 8 4.45 7.75 + + + + +++* Angle PSI ASP- 86 324.00 344.00 11 5.45 10.35 + + + ++ ++*+++ Angle PHI TRP 87 253.00 289.00 12 5.28 8.65 * + ++++ +++++ + Angle PSI TRP 87 350.00 10.00 6 3.60 7.39 * + + + ++ Angle PSI ALA 91 120.00 154.00 20 36.80 39.08 ++++++++++++++++*+++ Angle PHI MET 92 226.00 270.00 20 38.76 41.64 ++++++++++++++++*+++ Angle PSI MET 92 103.00 165.00 16 17.82 26.74 +*+++++ ++ +++ ++ ++ Angle PSI PRO 93 128.00 154.00 17 7.20 9.71 + ++++*+++++++++++ Angle PSI ASP- 105 136.00 156.00 15 6.48 10.41 + ++ + +++++ ++++*+ Angle PSI LYS+ 106 129.00 157.00 6 4.15 8.18 +* ++ + + Angle PHI VAL 107 216.00 244.00 16 6.46 10.04 +++ +++ +*++ ++ ++++ Angle PSI VAL 107 121.00 145.00 20 16.30 19.93 +++++++++++++*++++++ Angle PHI ASP- 113 288.00 308.00 7 4.59 13.02 *++ + +++ Angle PSI ALA 120 308.00 328.00 13 6.12 11.71 + + ++ ++ +++ * +++ 30 violated distance constraints. 35 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.62 +/- 0.12 A (0.46..0.88 A) Average heavy atom RMSD to mean : 1.05 +/- 0.13 A (0.83..1.32 A)