Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 48.32 24 76.4 1.34 21 25.2 0.38 24 396.8 34.78 2 48.43 30 76.5 1.36 15 22.8 0.28 20 352.2 33.39 3 48.92 24 77.3 1.27 21 26.2 0.39 25 374.3 36.69 4 49.19 27 78.1 1.33 20 26.5 0.45 23 384.1 34.81 5 50.35 25 77.3 1.36 23 25.8 0.55 25 391.2 41.19 6 50.53 25 76.1 1.33 21 25.6 0.34 27 408.2 36.05 7 51.51 26 80.5 1.22 20 28.1 0.46 27 405.8 39.75 8 51.99 25 83.6 1.35 23 24.7 0.35 27 392.9 37.53 9 52.03 31 83.7 1.33 13 26.1 0.39 22 392.0 33.06 10 52.22 24 79.7 1.24 23 26.6 0.36 28 438.6 37.32 11 52.32 31 80.1 1.31 21 25.8 0.32 20 409.0 37.68 12 52.39 32 82.7 1.45 11 24.9 0.33 24 391.1 33.22 13 52.56 30 78.3 1.33 26 26.5 0.40 26 399.6 34.12 14 52.68 30 83.3 1.19 25 27.1 0.37 23 363.8 37.19 15 52.75 32 78.2 1.41 23 27.2 0.36 29 416.6 37.23 16 52.75 29 80.9 1.35 26 25.1 0.34 27 415.2 38.33 17 52.76 26 79.3 1.22 26 29.4 0.48 24 405.3 34.21 18 52.93 29 82.5 1.12 21 27.6 0.48 23 394.4 38.99 19 53.01 24 85.4 1.18 18 27.8 0.42 28 430.4 39.00 20 53.12 29 82.3 1.25 30 29.5 0.42 24 374.9 38.28 Ave 51.54 28 80.1 1.30 21 26.4 0.39 25 396.8 36.64 +/- 1.59 3 2.7 0.08 4 1.6 0.06 3 20.5 2.29 Min 48.32 24 76.1 1.12 11 22.8 0.28 20 352.2 33.06 Max 53.12 32 85.4 1.45 30 29.5 0.55 29 438.6 41.19 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 11 0.72 1.24 + ++ +* ++ ++++ # peak 421 # SUP 3.00 Upper QG1 VAL 107 - HN VAL 108 3.42 13 0.63 0.73 ++++ ++ +++ ++*+ # peak 658 # SUP 4.10 Upper HN ASN 35 - HA GLU- 36 4.03 20 0.88 0.91 +++++++++++*++++++++ # peak 1115 # SUP 3.97 Upper HA TRP 27 - HE1 TRP 27 4.79 20 1.14 1.45 +++++++++++*++++++++ # peak 1138 # SUP 2.71 Upper HA LYS+ 74 - QE LYS+ 74 2.76 10 0.56 1.00 + ++ ++ ++ ++ * # peak 857 # SUP 4.93 Upper QB LYS+ 106 - HB VAL 108 3.33 20 1.00 1.23 +++++++++*++++++++++ # peak 2228 # SUP 1.27 Upper HA VAL 83 - HD1 TRP 87 3.71 8 0.52 0.78 + * +++ + ++ # peak 2385 # SUP 4.31 Upper HA SER 82 - QB ALA 84 3.50 20 1.02 1.26 +++++++*++++++++++++ # peak 2407 # SUP 2.84 Upper HB2 LYS+ 38 - HN THR 39 3.29 20 0.75 0.79 *+++++++++++++++++++ # peak 2530 # SUP 5.31 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB VAL 41 - HB VAL 42 3.21 20 1.07 1.36 ++++*+++++++++++++++ # peak 2583 # SUP 4.19 HB VAL 42 - HB2 LEU 71 # SUP 1.88 Upper QG1 VAL 42 - QD PHE 60 2.96 7 0.52 1.18 + * +++++ # peak 2587 # SUP 1.68 QG1 VAL 42 - QE PHE 59 # SUP 0.35 Upper HB3 ASP- 44 - QD PHE 45 3.75 19 0.85 1.02 ++*++++++ ++++++++++ # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.58 17 0.74 1.04 +++++*+ +++++++++ + # peak 2644 # SUP 1.78 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN PHE 59 3.39 8 0.50 0.92 ++ ++ + *+ + # peak 2693 # SUP 1.59 Upper QD1 ILE 56 - HN ALA 57 3.73 12 0.55 0.79 + ++* + + + +++++ # peak 2694 # SUP 4.64 Upper HZ3 TRP 27 - QD1 LEU 73 3.64 7 0.27 0.95 + + +* +++ # peak 2777 # SUP 2.55 Upper HB3 LYS+ 74 - HN VAL 75 3.61 7 0.54 0.86 + *+ ++++ # peak 2899 # SUP 4.42 Upper HB3 TRP 87 - HE3 TRP 87 3.19 20 0.85 0.90 +++++*++++++++++++++ # peak 2951 # SUP 3.19 Upper HD1 TRP 87 - QG2 ILE 89 3.51 20 0.80 1.05 +++++++++++++++++++* # peak 2965 # SUP 0.83 Upper QG2 THR 94 - HA LYS+ 106 3.41 9 0.62 1.12 +++ ++ *++ + # peak 3028 # SUP 0.65 Upper HB3 PHE 95 - QG2 VAL 107 3.84 16 0.68 0.83 +++++ +++ +*+ + ++++ # peak 3039 # SUP 1.73 Upper HA SER 37 - HA LYS+ 38 3.54 20 1.09 1.22 ++++++*+++++++++++++ # peak 3097 # SUP 5.56 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.43 Upper QD1 LEU 63 - HB VAL 107 3.89 7 0.49 0.70 + + + + +*+ # peak 3172 # SUP 0.49 HB VAL 107 - QD2 LEU 115 # SUP 0.75 QD2 LEU 63 - HB VAL 107 # SUP 0.56 Upper QG2 VAL 107 - QB GLU- 114 2.89 13 0.51 0.80 +++++ ++ ++ + * ++ # peak 3180 # SUP 1.74 Upper QD1 LEU 63 - QG1 VAL 107 2.81 17 0.81 1.17 ++ ++++++++ +++*++ + # peak 3181 # SUP 0.75 QG1 VAL 107 - QD2 LEU 115 # SUP 2.19 QD2 LEU 63 - QG1 VAL 107 # SUP 0.34 Upper HA LYS+ 106 - QG2 VAL 108 3.94 12 0.66 0.86 ++ ++++ + *++++ # peak 3202 # SUP 1.42 Upper HB3 LYS+ 111 - HB3 LYS+ 112 3.06 10 0.63 1.11 + ++*+ + + ++ + # peak 3204 # SUP 3.39 QG2 VAL 107 - HB3 LYS+ 111 # SUP 0.02 Upper QE PHE 95 - HB2 LEU 115 3.59 8 0.63 1.09 + ++ + * + + + # peak 3249 # SUP 1.29 QD PHE 55 - HB2 LEU 115 # SUP 2.16 Upper QG1 VAL 107 - HA THR 118 3.40 10 0.64 1.07 ++++ ++*+ + + # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.53 Upper HA ILE 119 - QB ALA 120 3.77 14 0.74 1.01 ++ +++++++ ++* + + # peak 3304 # SUP 4.90 HA ILE 119 - HD2 LYS+ 121 # SUP 2.16 HG LEU 115 - HA ILE 119 # SUP 0.36 Upper QD PHE 55 - QD2 LEU 115 4.59 6 0.39 0.94 +* + +++ # peak 125 # SUP 1.90 Upper QD1 ILE 56 - QD PHE 60 4.13 11 0.60 0.87 + + +++++ *++ + # peak 138 # SUP 1.21 QD PHE 60 - QD2 LEU 73 # SUP 1.53 Upper HB2 PRO 58 - QD PHE 59 4.62 19 0.87 1.05 +++*+++++++++ ++++++ # peak 153 # SUP 2.95 QD PHE 59 - HB2 GLN 116 # SUP 2.11 Angle PSI ALA 20 109.00 143.00 11 4.75 8.34 ++ ++++ ++ * ++ Angle PHI GLU- 29 284.00 304.00 10 4.95 14.01 +++ + ++ * ++ + Angle PHI GLN 30 286.00 306.00 10 5.07 9.90 ++ ++ +++ * ++ Angle PHI ASN 35 285.00 305.00 20 7.70 9.63 +++++++++++++++++*++ Angle PSI LYS+ 38 25.00 51.00 17 6.08 8.44 + +*++++ ++++++++++ Angle PSI THR 39 117.00 143.00 18 7.02 10.00 +++++++*+++++ ++++ + Angle PHI LEU 40 256.00 292.00 19 8.35 10.95 +++++++*+++++ ++++++ Angle PSI VAL 42 110.00 132.00 6 3.35 11.12 + * + ++ + Angle PSI ASP- 44 102.00 128.00 9 4.61 14.35 + * +++++ ++ Angle PHI CYS 53 288.00 308.00 6 3.11 8.89 ++* ++ + Angle PSI PRO 58 317.00 327.00 14 6.26 14.36 + + ++++++ ++* ++ + Angle PHI PHE 59 280.00 300.00 17 7.18 14.34 ++++++++ +*++ ++ +++ Angle PSI VAL 70 114.00 134.00 16 7.68 13.93 + ++++++ ++*+ ++++ + Angle PHI LEU 71 230.00 270.00 10 4.54 10.11 * ++ + ++++ ++ Angle PHI LEU 73 225.00 253.00 8 4.45 12.50 + + + + +++* Angle PSI SER 82 316.00 336.00 20 7.45 9.62 ++++++++*+++++++++++ Angle PSI VAL 83 303.00 323.00 11 4.75 7.75 + ++ +*+ ++ +++ Angle PSI ASP- 86 324.00 344.00 17 7.67 11.00 ++++ ++ +*+++++++++ Angle PHI TRP 87 253.00 289.00 18 7.05 8.92 +++++++ ++++++++*++ Angle PHI ALA 91 230.00 276.00 8 8.50 25.33 + + +*+ + ++ Angle PSI ALA 91 120.00 154.00 20 36.43 41.19 ++++*+++++++++++++++ Angle PHI MET 92 226.00 270.00 20 33.18 39.00 ++++++++++++++++++*+ Angle PSI MET 92 103.00 165.00 13 13.62 25.26 + ++ * ++ + ++++++ Angle PSI PRO 93 128.00 154.00 8 4.50 9.44 + + *+++ ++ Angle PHI LYS+ 102 232.00 258.00 6 3.18 7.10 + +* + + + Angle PSI ASP- 105 136.00 156.00 9 5.06 9.03 + ++ ++ *++ + Angle PSI LYS+ 106 129.00 157.00 13 5.78 9.40 +++ + +++++++* + Angle PHI VAL 107 216.00 244.00 16 7.30 12.11 ++++++ + ++*++++++ Angle PSI VAL 107 121.00 145.00 20 19.50 23.86 +++++++++++++++*++++ Angle PSI ALA 120 308.00 328.00 9 4.68 7.79 + ++ + + + ++* 33 violated distance constraints. 30 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.09 +/- 0.31 A (0.75..1.81 A) Average heavy atom RMSD to mean : 1.47 +/- 0.24 A (1.16..2.05 A)