Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 54.99 25 82.8 1.41 26 29.2 0.36 30 453.3 36.79 2 56.03 28 84.4 1.44 30 29.1 0.39 34 449.6 35.91 3 56.57 26 88.4 1.46 22 28.5 0.39 22 378.7 33.30 4 57.40 31 83.8 1.38 31 30.5 0.43 23 404.7 37.36 5 58.27 31 86.9 1.40 31 29.9 0.57 29 424.9 37.93 6 58.31 27 86.4 1.47 34 30.8 0.49 31 434.2 37.18 7 58.37 30 84.9 1.51 29 29.6 0.44 30 484.8 38.68 8 58.44 30 86.6 1.63 35 33.8 0.50 24 367.1 28.97 9 58.46 32 92.3 1.47 24 28.9 0.47 25 423.3 29.53 10 58.52 32 87.5 1.34 25 28.9 0.64 28 429.5 35.05 11 58.74 32 91.1 1.38 18 32.0 0.46 28 381.1 30.72 12 59.25 31 90.0 1.71 28 31.6 0.42 28 390.8 38.12 13 59.32 36 92.9 1.40 26 28.9 0.37 26 364.0 29.61 14 59.58 22 89.4 1.39 34 32.2 0.49 32 487.2 36.09 15 59.62 25 91.7 1.63 27 32.5 0.62 31 440.9 29.51 16 59.74 31 89.6 1.37 35 30.1 0.60 26 412.3 34.27 17 59.81 30 89.2 1.29 28 31.9 0.50 31 450.3 30.98 18 59.86 31 88.4 1.42 31 31.5 0.43 28 417.3 37.85 19 59.89 33 85.0 1.34 22 30.0 0.43 31 455.6 37.23 20 60.12 37 93.1 1.44 30 30.6 0.42 24 394.5 28.68 Ave 58.57 30 88.2 1.44 28 30.5 0.47 28 422.2 34.19 +/- 1.36 4 3.0 0.10 5 1.4 0.08 3 35.0 3.54 Min 54.99 22 82.8 1.29 18 28.5 0.36 22 364.0 28.68 Max 60.12 37 93.1 1.71 35 33.8 0.64 34 487.2 38.68 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 4.32 15 0.83 1.47 +++++* + ++ + +++++ # peak 421 # SUP 2.96 Upper QG1 VAL 107 - HN VAL 108 3.39 12 0.59 0.69 + ++ ++ +*+++ + + # peak 658 # SUP 4.10 Upper HN ASN 35 - HA GLU- 36 3.99 20 0.91 0.97 +++++++++++++*++++++ # peak 1115 # SUP 3.97 Upper HN TRP 27 - QG2 VAL 75 4.38 6 0.54 0.79 + + + +*+ # peak 1137 # SUP 0.93 Upper HA TRP 27 - HE1 TRP 27 4.74 20 1.26 1.63 ++++++++++++++*+++++ # peak 1138 # SUP 2.70 Upper HA PHE 59 - HN PHE 60 3.01 19 0.62 0.63 +++++++++++++*++++ + # peak 1282 # SUP 3.99 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 6 0.26 0.66 + + ++* + # peak 2178 # SUP 4.56 Upper QB LYS+ 106 - HB VAL 108 3.31 20 0.99 1.14 +++++++*++++++++++++ # peak 2228 # SUP 1.32 Upper HA VAL 83 - HD1 TRP 87 3.69 10 0.62 0.81 + ++ * + + ++++ # peak 2385 # SUP 4.00 HA VAL 83 - HE3 TRP 87 # SUP 1.57 Upper HA SER 82 - QB ALA 84 3.48 20 1.07 1.24 ++++++++*+++++++++++ # peak 2407 # SUP 2.82 Upper HB2 LYS+ 38 - HN THR 39 3.27 20 0.77 0.83 +++*++++++++++++++++ # peak 2530 # SUP 5.38 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB VAL 41 - HB VAL 42 3.19 20 1.10 1.71 +++++++++++*++++++++ # peak 2583 # SUP 4.18 HB VAL 42 - HB2 LEU 71 # SUP 1.84 Upper HB3 ASP- 44 - QD PHE 45 3.73 20 0.87 1.09 +++++++++++++++*++++ # peak 2599 # SUP 4.42 Upper HD2 PRO 52 - HN ARG+ 54 3.57 18 0.77 0.99 ++++++++++*++ +++++ # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN PHE 59 3.37 7 0.50 1.04 ++ ++++* # peak 2693 # SUP 1.18 Upper QD1 ILE 56 - HN ALA 57 3.71 6 0.48 0.90 + *+ + ++ # peak 2694 # SUP 4.64 Upper HB3 LYS+ 74 - HN VAL 75 3.59 9 0.55 1.05 + ++ ++ +* ++ # peak 2899 # SUP 4.40 Upper HB3 TRP 87 - HE3 TRP 87 3.18 20 0.84 0.89 +++*++++++++++++++++ # peak 2951 # SUP 3.28 Upper HD1 TRP 87 - QG2 ILE 89 3.49 20 0.83 0.96 *+++++++++++++++++++ # peak 2965 # SUP 1.01 Upper HA SER 37 - HA LYS+ 38 3.52 19 0.92 1.20 +++++*++++++++++++ + # peak 3097 # SUP 5.55 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.43 Upper HB VAL 107 - QD2 LEU 115 3.87 13 0.69 0.93 ++ + ++ + + +*++++ # peak 3172 # SUP 0.75 QD1 LEU 63 - HB VAL 107 # SUP 0.39 QD2 LEU 63 - HB VAL 107 # SUP 0.48 Upper QD PHE 97 - HB VAL 107 3.70 7 0.58 1.22 ++ + + + + * # peak 3174 # SUP 1.74 Upper QD1 LEU 63 - QG1 VAL 107 2.80 20 0.84 1.04 ++*+++++++++++++++++ # peak 3181 # SUP 0.68 QG1 VAL 107 - QD2 LEU 115 # SUP 2.31 QD2 LEU 63 - QG1 VAL 107 # SUP 0.28 Upper QD PHE 59 - QG1 VAL 107 3.09 9 0.58 1.14 + + ++ * + ++ + # peak 3188 # SUP 0.52 Upper HA LYS+ 106 - QG2 VAL 108 3.92 15 0.69 0.87 *+++ + +++ + ++++++ # peak 3202 # SUP 1.42 Upper HB3 LYS+ 111 - HB3 LYS+ 112 3.05 6 0.46 0.77 ++ + * + + # peak 3204 # SUP 3.40 QG2 VAL 107 - HB3 LYS+ 111 # SUP 0.02 Upper QD PHE 95 - QD2 LEU 115 3.36 14 0.70 1.17 ++++++ + +++ + +*+ # peak 3258 # SUP 1.08 Upper QD PHE 55 - QD2 LEU 115 4.29 16 0.82 1.43 ++* +++++ ++++ ++++ # peak 125 # SUP 1.91 Upper QD PHE 60 - QD2 LEU 73 3.87 16 0.96 1.63 + ++++*+ ++++ +++++ # peak 138 # SUP 1.26 QD1 ILE 56 - QD PHE 60 # SUP 0.24 Upper QD PHE 97 - HA THR 118 4.13 8 0.58 0.81 +*++ + + + + # peak 141 # SUP 0.93 QD PHE 97 - HA ILE 119 # SUP 0.75 Upper QD PHE 59 - HA ILE 119 4.49 8 0.49 0.91 + + + +* + ++ # peak 150 # SUP 2.25 QD PHE 59 - HA THR 118 # SUP 1.54 Upper HB2 PRO 58 - QD PHE 59 4.32 20 1.09 1.38 +++*++++++++++++++++ # peak 153 # SUP 2.94 QD PHE 59 - HB2 GLN 116 # SUP 2.12 Angle PSI ALA 20 109.00 143.00 17 7.26 11.15 +++ ++*+++ ++++++++ Angle PHI GLU- 29 284.00 304.00 9 4.73 11.71 + ++ + + * ++ + Angle PHI GLN 30 286.00 306.00 10 5.06 10.76 ++++ + ++ * ++ Angle PHI ASN 35 285.00 305.00 20 8.59 10.82 ++++++++*+++++++++++ Angle PSI LYS+ 38 25.00 51.00 12 6.10 8.72 + ++ +*+ ++++++ Angle PSI THR 39 117.00 143.00 18 8.54 13.84 +* ++++++++++++ ++++ Angle PHI LEU 40 256.00 292.00 18 9.61 16.65 ++ +++*++++++++ ++++ Angle PSI ASP- 44 102.00 128.00 12 5.58 9.75 ++*+++ +++ +++ Angle PSI CYS 53 308.00 328.00 9 5.15 15.05 + +++ + ++ *+ Angle PHI ARG+ 54 282.00 302.00 9 3.87 13.37 + +++ ++ *++ Angle PHI PHE 59 280.00 300.00 20 10.83 14.41 +++++++++++++*++++++ Angle PSI PHE 59 313.00 333.00 8 3.75 8.79 ++ ++ + *+ + Angle PHI PHE 60 287.00 307.00 13 5.48 8.92 ++ * + ++ ++++++ + Angle PSI VAL 70 114.00 134.00 18 9.19 16.97 +++ +++ ++++++++++*+ Angle PHI LEU 71 230.00 270.00 9 5.09 13.68 ++ + + + + + *+ Angle PHI PHE 72 237.00 271.00 9 3.88 7.53 * + + + +++ ++ Angle PHI LEU 73 225.00 253.00 10 6.28 16.21 ++ ++ ++ + ++ * Angle PSI LYS+ 81 311.00 331.00 7 2.74 9.76 +++ + + * + Angle PSI SER 82 316.00 336.00 18 8.25 13.05 +++++*++++++++++ ++ Angle PSI VAL 83 303.00 323.00 6 3.52 8.26 + + + + +* Angle PSI ASP- 86 324.00 344.00 16 5.58 7.55 ++++*+++++++++++ Angle PHI TRP 87 253.00 289.00 16 5.84 8.45 ++++++++* + + ++++ + Angle PHI ALA 91 230.00 276.00 10 12.24 27.94 + ++ + * + ++++ Angle PSI ALA 91 120.00 154.00 20 33.87 38.68 ++++++*+++++++++++++ Angle PHI MET 92 226.00 270.00 20 30.70 38.65 ++++++*+++++++++++++ Angle PSI MET 92 103.00 165.00 10 10.78 26.17 ++ ++++ + + + * Angle PSI PRO 93 128.00 154.00 7 4.61 12.75 ++++ *++ Angle PSI ASP- 105 136.00 156.00 20 9.13 12.57 +++++++++++++*++++++ Angle PSI LYS+ 106 129.00 157.00 11 4.60 8.60 +++++ *++ + + + Angle PHI VAL 107 216.00 244.00 19 7.69 11.07 ++++++++ +++++++++*+ Angle PSI VAL 107 121.00 145.00 20 17.41 20.50 ++++++++++++++++*+++ Angle PHI VAL 108 242.00 276.00 7 3.52 9.22 ++ +* +++ Angle PSI LYS+ 111 112.00 174.00 10 5.01 9.90 ++ + + +* + + ++ Angle PHI ASP- 113 288.00 308.00 6 3.04 10.19 * + ++++ Angle PSI ALA 120 308.00 328.00 6 3.78 8.63 ++ + * + + 32 violated distance constraints. 35 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.28 +/- 0.31 A (0.75..2.00 A) Average heavy atom RMSD to mean : 1.60 +/- 0.24 A (1.17..2.11 A)