Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 45.89 28 79.2 1.31 27 27.3 0.55 17 248.4 15.30 2 46.52 22 78.6 1.64 18 27.7 0.46 19 294.6 18.26 3 46.70 25 78.5 1.46 19 25.6 0.31 24 306.3 16.75 4 47.25 24 80.5 1.34 16 25.5 0.32 26 341.5 15.68 5 47.39 28 80.4 1.38 25 27.2 0.57 21 297.9 17.06 6 47.40 24 80.7 1.44 26 28.6 0.47 24 334.9 15.22 7 47.66 25 83.7 1.33 18 25.2 0.39 23 329.3 16.63 8 47.94 23 80.5 1.21 32 28.3 0.54 24 302.2 17.15 9 48.34 22 82.6 1.41 28 28.7 0.45 19 299.4 16.19 10 48.93 25 81.6 1.55 25 29.5 0.44 24 316.0 13.27 11 48.97 23 79.0 1.26 29 30.5 0.56 30 382.4 16.98 12 49.46 32 80.5 1.27 28 31.1 0.37 18 310.6 14.67 13 49.63 24 82.3 1.46 18 28.1 0.39 26 338.9 17.47 14 49.80 25 81.7 1.66 27 29.7 0.37 25 333.1 16.15 15 49.91 29 84.5 1.39 23 27.3 0.43 24 309.4 16.02 16 50.31 30 87.0 1.44 21 30.6 0.50 27 347.1 13.30 17 50.36 24 82.3 1.14 37 34.4 0.54 26 317.7 18.21 18 50.54 26 82.5 1.19 26 29.5 0.37 27 371.4 19.73 19 50.80 29 79.8 1.16 31 32.6 0.46 24 306.6 13.50 20 50.95 27 85.2 1.41 24 29.0 0.39 23 325.0 14.81 Ave 48.74 26 81.6 1.37 25 28.8 0.44 24 320.6 16.12 +/- 1.52 3 2.2 0.14 5 2.3 0.08 3 28.5 1.67 Min 45.89 22 78.5 1.14 16 25.2 0.31 17 248.4 13.27 Max 50.95 32 87.0 1.66 37 34.4 0.57 30 382.4 19.73 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 13 0.62 0.87 ++*++ + ++ +++ + + # peak 421 # SUP 2.61 Upper QG1 VAL 107 - HN VAL 108 3.39 15 0.66 0.77 +*+ + +++ +++++++ + # peak 658 # SUP 4.66 Upper QD2 LEU 73 - HN LYS+ 74 3.70 6 0.36 1.02 +++ + + * # peak 837 # SUP 5.63 Upper HN ASN 35 - HA GLU- 36 3.99 20 0.94 0.99 ++++++++++++++++++*+ # peak 1115 # SUP 3.97 Upper HA PHE 59 - HN PHE 60 3.01 18 0.62 0.63 + ++++++*++++++++++ # peak 1282 # SUP 4.00 Upper QB LYS+ 106 - HB VAL 108 3.32 20 0.95 1.14 ++++++++++++++++++*+ # peak 2228 # SUP 1.89 Upper HA SER 82 - QB ALA 84 3.49 20 0.94 1.04 +++++++++++++++++++* # peak 2407 # SUP 2.80 Upper HB2 LYS+ 38 - HN THR 39 3.28 20 0.76 0.79 +++++++++++++*++++++ # peak 2530 # SUP 5.36 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper QG1 VAL 43 - HB3 LEU 73 3.21 9 0.53 1.22 +++ + *+ + + + # peak 2593 # SUP 0.40 HB VAL 42 - QG1 VAL 43 # SUP 4.59 QG1 VAL 43 - HB3 ASP- 44 # SUP 3.64 Upper HB3 ASP- 44 - QD PHE 45 3.74 20 0.80 1.01 ++++++++++++++++++*+ # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.58 9 0.59 0.84 + + + +* ++ + + # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN ALA 57 3.72 6 0.50 0.83 + + + +* + # peak 2694 # SUP 4.64 Upper HB3 LYS+ 74 - HN VAL 75 3.60 8 0.59 0.82 + + + + * ++ + # peak 2899 # SUP 4.43 Upper HB3 TRP 87 - HE3 TRP 87 3.18 20 0.86 0.90 +++++++++++++++++++* # peak 2951 # SUP 3.24 Upper HD1 TRP 87 - QG2 ILE 89 3.50 20 0.76 0.87 +++*++++++++++++++++ # peak 2965 # SUP 0.75 Upper HA SER 37 - HA LYS+ 38 3.53 17 0.82 1.16 + ++++++++++++++*+ # peak 3097 # SUP 5.53 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 3.88 12 0.66 1.06 +* + + +++ +++++ # peak 3172 # SUP 0.75 QD2 LEU 63 - HB VAL 107 # SUP 0.49 QD1 LEU 63 - HB VAL 107 # SUP 0.02 Upper QG1 VAL 107 - HB ILE 119 3.24 20 1.28 1.66 +++++++++++++*++++++ # peak 3185 # SUP 0.65 QG1 VAL 107 - HB VAL 108 # SUP 4.32 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA LYS+ 106 - QG2 VAL 108 3.93 18 0.71 0.90 + +++++++++++++* +++ # peak 3202 # SUP 1.42 Upper QD PHE 95 - QD2 LEU 115 3.36 16 0.85 1.38 ++++*+++++ + ++ +++ # peak 3258 # SUP 1.08 Upper HA ILE 119 - QB ALA 120 3.77 14 0.79 1.10 ++ +++ +++*++ +++ # peak 3304 # SUP 5.27 HA ILE 119 - HD2 LYS+ 121 # SUP 2.89 Upper QD1 ILE 119 - HN HIS 122 3.43 7 0.55 0.89 +* + + ++ + # peak 3326 # SUP 1.56 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QD PHE 55 - QD2 LEU 115 4.18 15 0.65 1.10 * ++ ++ + +++++ ++++ # peak 125 # SUP 1.98 Upper QD1 ILE 56 - QD PHE 60 3.76 19 1.09 1.44 +++++*+++++++++ ++++ # peak 138 # SUP 0.99 QD PHE 60 - QD2 LEU 73 # SUP 1.38 Upper QD PHE 97 - HA ILE 119 4.02 6 0.58 0.86 + *++ ++ # peak 141 # SUP 1.12 QD PHE 97 - HA THR 118 # SUP 1.02 Upper HB2 PRO 58 - QD PHE 59 4.21 18 1.10 1.46 + *++++++ ++++++++++ # peak 153 # SUP 2.93 QD PHE 59 - HB2 GLN 116 # SUP 2.10 Angle PHI GLU- 29 284.00 304.00 17 6.78 12.43 +++++ +++++ ++ +*+++ Angle PHI ASN 35 285.00 305.00 18 5.99 8.29 *+++++ ++++++++++++ Angle PSI LYS+ 38 25.00 51.00 12 5.61 8.45 + + *+ ++ ++ +++ + Angle PSI THR 39 117.00 143.00 18 8.27 11.69 *++++++++ + ++++++++ Angle PHI LEU 40 256.00 292.00 17 7.86 10.92 +++++*+++ + +++ ++++ Angle PSI ASP- 44 102.00 128.00 19 7.38 9.49 ++++++* ++++++++++++ Angle PSI ALA 47 109.00 151.00 9 4.75 9.90 + + *+ + + +++ Angle PSI SER 48 322.00 342.00 16 6.26 8.06 +++++++++ +++*+ + + Angle PSI CYS 53 308.00 328.00 18 10.17 16.63 +++++*+ +++++++++++ Angle PHI ARG+ 54 282.00 302.00 17 9.05 15.85 +++++*+ ++++++ ++++ Angle PHI PHE 59 280.00 300.00 16 10.33 16.98 +++++++ *++++++++ Angle PSI PHE 59 313.00 333.00 11 6.03 14.18 + ++ +* ++ ++ + + Angle PHI PHE 60 287.00 307.00 6 3.62 10.45 + + + * + + Angle PSI PHE 72 123.00 143.00 8 3.94 9.02 *++ + ++ ++ Angle PSI VAL 75 118.00 138.00 7 4.04 11.75 +++ + + * + Angle PSI SER 82 316.00 336.00 12 5.62 8.78 ++ + +++*+ ++ ++ Angle PSI VAL 83 303.00 323.00 16 6.58 8.60 ++++ +++ +*+ ++++++ Angle PSI PHE 95 122.00 144.00 10 5.13 9.27 ++++ + + +++ * Angle PSI PHE 97 118.00 138.00 12 5.38 11.29 + ++ + *++ +++++ Angle PSI LEU 98 140.00 164.00 7 3.45 9.79 + + + * +++ Angle PHI LYS+ 99 206.00 226.00 9 5.10 9.00 ++ + + + * + + + Angle PSI ASP- 105 136.00 156.00 15 7.86 13.84 + ++ ++++++ +++ +*+ Angle PSI LYS+ 106 129.00 157.00 7 4.52 9.08 * + + + + ++ Angle PHI VAL 107 216.00 244.00 15 6.65 9.57 +++ +++++ * ++++ + + Angle PSI VAL 107 121.00 145.00 20 16.07 19.73 +++++++++++++++++*++ Angle PHI VAL 108 242.00 276.00 15 6.40 12.96 +*++++ ++++ +++ + + Angle PSI LYS+ 111 112.00 174.00 12 6.06 12.61 ++++ + ++ ++++* Angle PHI ASP- 113 288.00 308.00 8 4.37 12.75 * + ++ + ++ + Angle PHI ALA 120 291.00 311.00 6 2.35 7.85 + + *+ + + Angle PSI ALA 120 308.00 328.00 9 4.68 10.99 + + ++++* ++ 26 violated distance constraints. 30 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.65 +/- 0.11 A (0.48..0.90 A) Average heavy atom RMSD to mean : 1.12 +/- 0.13 A (0.97..1.47 A)