Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 50.46 23 82.7 1.42 24 28.2 0.32 32 422.7 35.00 2 51.14 29 77.6 1.10 21 28.7 0.47 29 421.5 38.48 3 51.29 27 79.5 1.34 28 30.1 0.39 29 389.4 35.44 4 51.34 30 81.1 1.29 33 29.3 0.45 30 409.4 34.40 5 52.15 24 77.5 1.45 26 28.0 0.72 25 394.6 37.09 6 52.54 29 81.3 1.21 30 27.7 0.42 31 407.3 33.31 7 52.65 26 81.6 1.44 30 28.9 0.48 26 392.5 28.83 8 53.02 28 81.7 1.36 35 29.4 0.47 28 426.1 37.55 9 53.18 26 82.8 1.43 29 30.2 0.62 23 401.1 29.10 10 53.43 31 82.1 1.15 27 28.8 0.51 27 401.3 28.99 11 53.43 24 83.1 1.32 32 31.2 0.47 26 413.4 30.95 12 53.50 30 81.7 1.16 33 31.6 0.53 24 380.1 30.46 13 53.85 32 81.2 1.29 29 28.9 0.39 27 428.1 37.88 14 53.89 28 82.1 1.29 28 29.2 0.38 31 436.1 35.39 15 53.94 27 83.0 1.32 22 27.0 0.53 31 451.6 35.06 16 54.35 30 82.3 1.32 27 30.0 0.61 28 431.8 30.17 17 54.48 25 82.2 1.30 23 29.1 0.49 24 415.0 35.59 18 54.77 29 88.2 1.22 25 29.9 0.38 30 402.7 34.10 19 55.15 22 82.8 1.65 36 35.4 0.70 28 426.9 35.52 20 55.52 30 86.9 1.21 28 28.9 0.41 29 422.4 28.80 Ave 53.20 28 82.1 1.31 28 29.5 0.49 28 413.7 33.60 +/- 1.36 3 2.4 0.12 4 1.7 0.10 3 17.4 3.20 Min 50.46 22 77.5 1.10 21 27.0 0.32 23 380.1 28.80 Max 55.52 32 88.2 1.65 36 35.4 0.72 32 451.6 38.48 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 QG1 VAL 107 - HN VAL 108 3.41 16 0.66 0.82 ++*++ ++++ ++++++ + # peak 658 # SUP 4.66 Upper HN ASN 35 - HA GLU- 36 4.02 20 0.86 0.89 ++++++++++++++++++*+ # peak 1115 # SUP 3.97 Upper HA PHE 59 - HN PHE 60 3.03 9 0.57 0.61 + *+ + + + +++ # peak 1282 # SUP 4.01 Upper HA ASP- 78 - HN LEU 80 3.96 14 0.64 0.76 *+++++++++ + ++ + # peak 1304 # SUP 3.32 HA THR 23 - HN LEU 80 # SUP 1.06 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HA LEU 115 - QD2 LEU 115 2.99 6 0.39 0.85 + + +*+ + # peak 1477 # SUP 7.41 HA GLU- 114 - QD2 LEU 115 # SUP 4.44 Upper HA LEU 123 - QD1 LEU 123 2.80 6 0.39 1.30 + + ++ + * # peak 1580 # SUP 6.04 Upper QB LYS+ 106 - HB VAL 108 3.33 20 0.92 1.07 ++*+++++++++++++++++ # peak 2228 # SUP 1.86 Upper HA VAL 83 - HD1 TRP 87 3.72 12 0.57 0.71 * ++++++ +++ + + # peak 2385 # SUP 3.93 HA VAL 83 - HE3 TRP 87 # SUP 1.51 Upper HA SER 82 - QB ALA 84 3.51 20 1.04 1.19 ++++++++*+++++++++++ # peak 2407 # SUP 2.80 Upper HB2 LYS+ 38 - HN THR 39 3.30 20 0.73 0.78 ++*+++++++++++++++++ # peak 2530 # SUP 5.31 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB VAL 41 - HB VAL 42 3.21 20 0.87 1.02 +++++++++++*++++++++ # peak 2583 # SUP 4.19 HB VAL 42 - HB2 LEU 71 # SUP 1.86 Upper HB3 ASP- 44 - QD PHE 45 3.76 19 0.70 0.93 ++++++++++ ++++++++* # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.59 14 0.69 0.87 +++++++++ + +++ * # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN LYS+ 112 3.63 8 0.51 1.13 + + +++ + + * # peak 2696 # SUP 1.74 Upper HB3 LYS+ 74 - HN VAL 75 3.62 7 0.53 0.89 * ++ ++ + + # peak 2899 # SUP 4.41 Upper HB3 TRP 87 - HE3 TRP 87 3.20 20 0.80 0.84 ++++*+++++++++++++++ # peak 2951 # SUP 3.26 Upper HD1 TRP 87 - QG2 ILE 89 3.52 20 0.79 1.01 +++++*++++++++++++++ # peak 2965 # SUP 0.99 Upper HA SER 37 - HA LYS+ 38 3.55 18 0.97 1.19 +++++++++++*+++++ + # peak 3097 # SUP 5.58 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.42 Upper QD1 LEU 63 - QG1 VAL 107 2.81 17 0.81 1.10 ++++++++++++ +* +++ # peak 3181 # SUP 0.75 QG1 VAL 107 - QD2 LEU 115 # SUP 2.24 QD2 LEU 63 - QG1 VAL 107 # SUP 0.34 Upper QD PHE 59 - QG1 VAL 107 3.11 7 0.50 0.95 + ++ + + + * # peak 3188 # SUP 0.52 Upper HA LYS+ 106 - QG2 VAL 108 3.95 13 0.66 0.84 ++*+++ +++ ++ + + # peak 3202 # SUP 1.42 Upper QE PHE 95 - HB2 LEU 115 3.59 7 0.51 0.85 + + *++ + + # peak 3249 # SUP 1.42 QD PHE 55 - HB2 LEU 115 # SUP 2.25 Upper QE PHE 59 - QD2 LEU 115 2.83 7 0.42 1.32 ++ + +*+ + # peak 3259 # SUP 2.87 HN PHE 59 - QD2 LEU 115 # SUP 0.53 Upper HA ILE 119 - QB ALA 120 3.78 12 0.70 1.04 *+ +++++ ++ + + + # peak 3304 # SUP 4.81 HA ILE 119 - HD2 LYS+ 121 # SUP 2.04 Upper QD PHE 59 - HA ILE 119 3.21 18 0.80 1.28 +++++ +++++++++*+++ # peak 3305 # SUP 2.25 Upper QD PHE 55 - QD2 LEU 115 4.13 10 0.60 1.45 +++ *++ +++ + # peak 125 # SUP 2.03 Upper QD1 ILE 56 - QD PHE 60 3.72 17 0.96 1.65 +++++ ++++ +++++ +*+ # peak 138 # SUP 0.99 QD PHE 60 - QD2 LEU 73 # SUP 1.43 Upper QD PHE 97 - HA THR 118 3.97 11 0.65 1.02 +++ +++ ++ ++* # peak 141 # SUP 0.75 QD PHE 97 - HA ILE 119 # SUP 0.92 Upper HB2 PRO 58 - QD PHE 59 4.16 20 1.15 1.42 *+++++++++++++++++++ # peak 153 # SUP 2.95 QD PHE 59 - HB2 GLN 116 # SUP 1.99 Angle PHI GLU- 29 284.00 304.00 6 4.09 7.27 + +*+ + + Angle PHI ASN 35 285.00 305.00 20 8.81 10.88 +++++++++++*++++++++ Angle PSI LYS+ 38 25.00 51.00 18 6.66 9.07 ++ +++++++*+++++ +++ Angle PSI THR 39 117.00 143.00 20 9.49 13.24 +++++++++++++++++*++ Angle PHI LEU 40 256.00 292.00 20 10.09 12.75 +++++++*++++++++++++ Angle PSI ASP- 44 102.00 128.00 14 6.18 11.07 + + +++ +*+++++++ Angle PSI CYS 53 308.00 328.00 6 3.70 9.67 * + + ++ + Angle PHI ARG+ 54 282.00 302.00 6 3.03 11.54 * + ++ ++ Angle PSI PRO 58 317.00 327.00 12 6.96 16.51 + ++ + + +++ +*+ + Angle PHI PHE 59 280.00 300.00 17 8.76 13.30 +++++++++++ + ++ +*+ Angle PSI PHE 59 313.00 333.00 8 4.28 12.40 * + ++++ ++ Angle PSI PHE 60 306.00 326.00 8 3.30 8.03 + + + ++ +* + Angle PSI VAL 70 114.00 134.00 20 10.60 18.00 +++++++++*++++++++++ Angle PHI LEU 71 230.00 270.00 10 4.79 10.40 +*+ ++ +++ + + Angle PSI SER 82 316.00 336.00 20 7.14 10.27 ++++++++*+++++++++++ Angle PSI VAL 83 303.00 323.00 12 5.08 7.58 + + +++ ++ +*+ + + Angle PSI ASP- 86 324.00 344.00 17 6.97 9.80 +++++++ +++++ +++*+ Angle PHI TRP 87 253.00 289.00 18 6.99 9.16 +++++++ +++++ +++++* Angle PHI ALA 91 230.00 276.00 13 16.09 28.47 + ++++++ ++* +++ Angle PSI ALA 91 120.00 154.00 20 33.18 37.88 ++++++++++++*+++++++ Angle PHI MET 92 226.00 270.00 20 29.52 38.48 +*++++++++++++++++++ Angle PSI MET 92 103.00 165.00 7 7.84 25.49 +++++ + * Angle PSI PRO 93 128.00 154.00 13 6.22 12.06 +++ +++ ++ ++ ++* Angle PSI ASP- 105 136.00 156.00 17 7.86 13.61 + ++++*++ +++++++++ Angle PHI VAL 107 216.00 244.00 20 9.55 12.78 +++++++++++++++++++* Angle PSI VAL 107 121.00 145.00 20 16.77 21.11 ++++++++*+++++++++++ Angle PHI VAL 108 242.00 276.00 11 5.55 11.39 +++ + + +++++* Angle PSI LYS+ 111 112.00 174.00 12 5.11 12.55 + ++ +*+ +++ + ++ Angle PHI ALA 120 291.00 311.00 10 4.90 10.66 +++ *++ + ++ + Angle PSI ALA 120 308.00 328.00 19 9.02 15.90 ++++++++*+++ +++++++ Angle PHI LYS+ 121 282.00 302.00 10 4.20 9.61 +++ ++ ++ + * + Angle PSI LYS+ 121 316.00 336.00 8 3.38 6.13 + ++ + *++ + 29 violated distance constraints. 32 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.15 +/- 0.22 A (0.75..1.60 A) Average heavy atom RMSD to mean : 1.50 +/- 0.16 A (1.14..1.79 A)