Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.26 25 78.3 1.21 19 24.4 0.29 21 286.6 18.96 2 43.71 24 78.8 1.28 19 25.3 0.35 23 309.4 16.18 3 43.95 23 83.8 1.21 17 26.6 0.31 25 304.3 15.36 4 44.49 21 82.9 1.22 16 24.2 0.32 24 339.1 18.84 5 44.85 26 82.8 1.21 23 26.8 0.36 20 274.2 21.21 6 44.93 21 78.2 1.37 26 27.8 0.37 24 322.1 17.62 7 45.81 26 84.7 1.21 27 27.6 0.38 23 303.6 16.50 8 46.06 22 84.5 1.34 20 26.8 0.37 21 306.0 16.92 9 46.36 24 82.1 1.37 22 27.8 0.49 28 361.7 15.85 10 46.48 26 83.1 1.33 21 27.2 0.37 25 302.1 19.64 11 46.57 27 80.7 1.34 20 27.2 0.39 23 306.6 17.92 12 46.79 22 84.5 1.29 24 29.2 0.38 21 300.9 18.62 13 46.84 25 86.6 1.34 27 28.2 0.31 23 276.8 16.75 14 46.87 26 84.6 1.37 19 26.4 0.31 21 271.3 17.03 15 47.00 30 85.1 1.21 14 24.2 0.28 21 301.9 18.28 16 47.09 27 82.7 1.44 19 26.9 0.36 22 329.2 19.47 17 47.45 25 83.1 1.32 15 25.4 0.33 23 326.1 18.67 18 47.66 27 85.1 1.35 26 28.3 0.32 24 295.1 18.08 19 47.74 24 86.6 1.28 26 29.7 0.32 27 320.9 19.12 20 47.77 25 84.2 1.41 26 27.7 0.35 21 316.2 18.11 Ave 46.04 25 83.1 1.30 21 26.9 0.35 23 307.7 17.96 +/- 1.49 2 2.4 0.07 4 1.5 0.05 2 21.6 1.41 Min 42.26 21 78.2 1.21 14 24.2 0.28 20 271.3 15.36 Max 47.77 30 86.6 1.44 27 29.7 0.49 28 361.7 21.21 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 4.35 20 0.87 1.06 +++*++++++++++++++++ # peak 421 # SUP 2.68 Upper QG1 VAL 107 - HN VAL 108 3.40 12 0.62 0.74 ++ * + +++ + ++ ++ # peak 658 # SUP 4.10 Upper QD1 LEU 63 - HN MET 96 4.49 7 0.56 1.01 *+ + + + + + # peak 725 # SUP 1.10 QD2 LEU 63 - HN MET 96 # SUP 0.69 HN MET 96 - QD2 LEU 115 # SUP 0.26 Upper QD2 LEU 73 - HN LYS+ 74 3.72 7 0.40 0.75 ++ + * + + + # peak 837 # SUP 5.80 Upper HN ASN 35 - HA GLU- 36 4.01 20 0.92 0.99 ++++++++++++++++++*+ # peak 1115 # SUP 3.97 Upper HA TRP 27 - HE1 TRP 27 4.76 20 1.29 1.44 +++++++++++++++*++++ # peak 1138 # SUP 2.70 Upper HA PHE 59 - HN PHE 60 3.02 18 0.61 0.62 ++++++++++++++ *+++ # peak 1282 # SUP 3.99 Upper HA ARG+ 54 - HG2 ARG+ 54 2.96 6 0.21 0.78 + + ++ * + # peak 540 # SUP 5.69 Upper HA LYS+ 74 - QE LYS+ 74 2.73 9 0.54 1.08 + + + + +*+ ++ # peak 857 # SUP 4.93 Upper QB LYS+ 106 - HB VAL 108 3.29 20 0.97 1.06 ++++++++*+++++++++++ # peak 2228 # SUP 1.32 Upper QG2 VAL 18 - HG2 LYS+ 65 2.79 11 0.53 0.81 + +++ + + +++ +* # peak 2314 # SUP 0.23 HB3 LEU 40 - QG1 VAL 41 # SUP 3.79 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HA VAL 83 - HD1 TRP 87 3.67 9 0.58 0.76 *++++ + +++ # peak 2385 # SUP 4.31 HA VAL 83 - HE3 TRP 87 # SUP 1.35 Upper HA SER 82 - QB ALA 84 3.46 20 1.04 1.15 ++++++++++++++++*+++ # peak 2407 # SUP 2.83 Upper QG2 ILE 56 - QD1 ILE 56 2.67 6 0.56 0.60 + + + + + * # peak 2492 # SUP 4.65 Upper HB2 LYS+ 38 - HN THR 39 3.25 20 0.78 0.82 ++++++++++++++++*+++ # peak 2530 # SUP 5.37 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB3 ASP- 44 - QD PHE 45 3.71 20 0.77 1.08 ++++++++++++++++*+++ # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.55 9 0.63 0.81 + + ++ + ++* + # peak 2644 # SUP 1.80 HD2 PRO 52 - HN PHE 55 # SUP 0.24 Upper QD1 ILE 56 - HN PHE 59 3.35 12 0.65 1.13 * +++ + ++++++ + # peak 2693 # SUP 0.75 Upper QD1 ILE 56 - HN ALA 57 3.69 9 0.55 0.80 + * + ++ + +++ # peak 2694 # SUP 4.64 Upper HB3 LYS+ 74 - HN VAL 75 3.57 14 0.65 0.83 ++ + +++ +*++ ++++ # peak 2899 # SUP 4.37 Upper HB3 TRP 87 - HE3 TRP 87 3.16 20 0.90 0.93 ++++++*+++++++++++++ # peak 2951 # SUP 3.21 Upper HD1 TRP 87 - QG2 ILE 89 3.47 20 0.87 0.98 +++++++++++++*++++++ # peak 2965 # SUP 0.70 Upper HA SER 37 - HA LYS+ 38 3.50 16 0.80 1.21 ++ ++ ++++*+ ++++++ # peak 3097 # SUP 5.54 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 3.85 10 0.57 0.92 ++ +* ++++ ++ # peak 3172 # SUP 0.45 HB VAL 107 - QD2 LEU 115 # SUP 0.64 QD2 LEU 63 - HB VAL 107 # SUP 0.60 Upper HA LYS+ 106 - QG2 VAL 108 3.90 16 0.69 0.89 + +++ + *+++++++++ + # peak 3202 # SUP 1.42 Upper QE PHE 95 - HB2 LEU 115 3.55 6 0.45 0.80 ++ * +++ # peak 3249 # SUP 1.45 QD PHE 55 - HB2 LEU 115 # SUP 1.94 Upper HA ILE 119 - QB ALA 120 3.74 11 0.69 1.20 ++ +++++* + ++ # peak 3304 # SUP 5.04 HA ILE 119 - HD2 LYS+ 121 # SUP 2.41 Upper QD PHE 55 - QD2 LEU 115 4.14 7 0.50 1.17 + *+ ++ ++ # peak 125 # SUP 1.75 Upper QD PHE 97 - HA ILE 119 3.99 16 0.74 0.98 +++ +++ ++ ++ +*++++ # peak 141 # SUP 1.18 QD PHE 97 - HA THR 118 # SUP 1.04 Angle PSI ALA 20 109.00 143.00 13 6.10 10.10 +*+++ + +++ +++ + Angle PHI GLU- 29 284.00 304.00 6 5.06 10.25 * ++ ++ + Angle PHI GLN 30 286.00 306.00 12 5.01 8.55 +++++ + ++ ++ * + Angle PHI ASN 35 285.00 305.00 17 6.55 8.51 +++++*+ ++++++++ + + Angle PSI LYS+ 38 25.00 51.00 16 6.44 8.55 +++*+ +++++ +++ +++ Angle PSI THR 39 117.00 143.00 18 7.10 9.22 + ++++*++++++++++++ Angle PHI LEU 40 256.00 292.00 18 6.66 11.31 + ++++++++++++ ++++* Angle PSI ASP- 44 102.00 128.00 14 5.79 9.29 ++++++++ + ++ + *+ Angle PSI SER 48 322.00 342.00 13 5.12 7.51 *++ +++++ + + +++ Angle PSI CYS 53 308.00 328.00 19 10.95 16.60 +++*++++++++++ +++++ Angle PHI ARG+ 54 282.00 302.00 17 9.15 15.10 ++++++ ++++++ +*+++ Angle PHI PHE 59 280.00 300.00 10 5.70 14.89 + + *+ +++ +++ Angle PSI VAL 70 114.00 134.00 18 8.68 13.46 ++++++++*++++++ +++ Angle PSI SER 82 316.00 336.00 16 6.26 11.86 + + ++*+++ +++++++ + Angle PSI VAL 83 303.00 323.00 13 5.14 8.38 *++ + +++ ++ + +++ Angle PSI SER 85 309.00 329.00 9 4.93 9.75 + ++++ + ++ * Angle PSI ASP- 86 324.00 344.00 8 4.55 7.65 + * +++ +++ Angle PHI TRP 87 253.00 289.00 9 4.78 6.83 + + +*++ +++ Angle PSI PHE 97 118.00 138.00 10 5.33 8.61 + + + + ++ * ++ + Angle PHI LYS+ 99 206.00 226.00 10 5.25 8.53 + +++ ++* + + + Angle PSI ASP- 105 136.00 156.00 18 7.97 12.00 ++++++++ +++ *++++++ Angle PHI VAL 107 216.00 244.00 19 7.12 10.59 ++++ ++++++++*++++++ Angle PSI VAL 107 121.00 145.00 20 17.96 21.21 ++++*+++++++++++++++ Angle PHI VAL 108 242.00 276.00 17 6.94 11.19 +*+++++ ++++++++++ Angle PSI LYS+ 111 112.00 174.00 10 4.91 9.67 +++++ +++ +* Angle PSI ALA 120 308.00 328.00 13 6.55 10.11 *+ ++ ++ ++++ ++ + 29 violated distance constraints. 26 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.58 +/- 0.12 A (0.43..0.86 A) Average heavy atom RMSD to mean : 1.07 +/- 0.13 A (0.91..1.41 A)