Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.51 23 76.8 1.36 15 26.2 0.37 20 281.6 15.93 2 43.16 19 81.1 1.38 10 27.6 0.34 25 301.8 16.38 3 43.40 23 74.9 1.43 19 26.3 0.41 21 310.0 17.77 4 43.67 24 79.7 1.12 17 28.7 0.39 23 317.8 15.50 5 44.84 26 83.5 1.10 16 25.2 0.40 24 311.9 16.88 6 45.08 23 76.8 1.37 22 28.6 0.36 29 356.4 15.97 7 45.43 26 80.5 1.42 26 30.1 0.38 22 319.9 17.90 8 45.57 24 78.1 1.52 25 27.8 0.38 19 292.4 16.70 9 45.68 20 82.2 1.53 23 28.2 0.38 24 299.3 16.42 10 45.78 23 80.4 1.51 21 27.3 0.35 23 303.0 14.02 11 45.82 25 79.1 1.41 27 27.6 0.35 24 307.2 16.31 12 45.83 24 81.8 1.47 16 26.6 0.28 24 362.0 16.01 13 45.96 25 82.3 1.31 18 25.7 0.41 24 341.6 15.00 14 46.04 26 79.6 1.16 28 26.9 0.39 19 310.2 18.47 15 46.09 26 81.6 1.31 18 26.6 0.34 24 310.5 18.46 16 46.10 29 81.9 1.16 31 27.6 0.50 17 283.1 17.44 17 46.29 28 81.8 1.27 24 30.5 0.39 23 313.5 15.75 18 46.40 22 81.7 1.21 27 28.4 0.33 23 319.5 18.72 19 46.48 26 81.1 1.11 21 28.9 0.41 19 277.3 14.90 20 46.58 24 82.6 1.59 20 26.2 0.34 19 333.6 17.76 Ave 45.34 24 80.4 1.34 21 27.6 0.37 22 312.6 16.61 +/- 1.17 2 2.2 0.15 5 1.4 0.04 3 22.0 1.27 Min 42.51 19 74.9 1.10 10 25.2 0.28 17 277.3 14.02 Max 46.58 29 83.5 1.59 31 30.5 0.50 29 362.0 18.72 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 3.38 13 0.62 0.83 ++++++ + ++++*+ # peak 658 # SUP 4.66 Upper QD1 LEU 63 - HN MET 96 4.46 6 0.52 0.77 * + + ++ + # peak 725 # SUP 1.16 QD2 LEU 63 - HN MET 96 # SUP 0.87 Upper HN ASN 35 - HA GLU- 36 3.98 20 0.93 1.01 ++++++++++*+++++++++ # peak 1115 # SUP 3.97 Upper HA PHE 59 - HN PHE 60 3.00 10 0.59 0.64 ++ + ++++ *+ + # peak 1282 # SUP 4.01 Upper HA LYS+ 74 - HD2 LYS+ 74 2.98 6 0.28 1.04 * ++ + + + # peak 856 # SUP 5.91 Upper QB LYS+ 106 - HB VAL 108 3.33 20 0.88 1.01 +++++++++++++++++++* # peak 2228 # SUP 1.91 Upper HA SER 82 - QB ALA 84 3.50 20 0.99 1.16 +++++++++++++++++++* # peak 2407 # SUP 2.82 Upper HG2 GLN 30 - HE21 GLN 30 3.52 8 0.31 0.64 ++ *++ + + + # peak 2451 # SUP 3.92 Upper HN SER 37 - HB2 LYS+ 38 3.68 20 1.00 1.09 ++++++++++++++++++*+ # peak 2529 # SUP 4.46 Upper HB2 LYS+ 38 - HN THR 39 3.29 20 0.83 1.16 +++++++++++++++*++++ # peak 2530 # SUP 5.68 HN GLU- 36 - HB2 LYS+ 38 # SUP 1.00 Upper HB3 ASP- 44 - QD PHE 45 3.75 20 0.69 0.81 +++++++++++*++++++++ # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.59 10 0.58 0.85 + +* + ++++ + + # peak 2644 # SUP 1.78 HD2 PRO 52 - HN PHE 55 # SUP 0.24 Upper QD1 ILE 56 - HN PHE 59 3.39 12 0.62 0.88 + +++ +++* ++ ++ # peak 2693 # SUP 0.75 Upper QD1 ILE 56 - HN ALA 57 3.73 8 0.55 0.84 ++ + * + +++ # peak 2694 # SUP 4.64 Upper HG3 GLN 30 - HA LEU 73 3.65 11 0.56 1.03 + + +++++ * + + + # peak 2887 # SUP 0.74 HB2 GLN 30 - HA LEU 73 # SUP 0.75 Upper HB3 TRP 87 - HE3 TRP 87 3.19 20 0.84 0.88 ++*+++++++++++++++++ # peak 2951 # SUP 3.26 Upper HD1 TRP 87 - QG2 ILE 89 3.52 19 0.68 0.77 ++++++++*++++++++++ # peak 2965 # SUP 0.75 Upper HA SER 37 - HA LYS+ 38 3.54 12 0.71 1.11 + +++++ +++ ++ * # peak 3097 # SUP 5.55 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.42 Upper QG2 VAL 107 - QB GLU- 114 2.90 9 0.37 0.81 ++++ + *+ + + # peak 3180 # SUP 0.99 Upper QG1 VAL 107 - HB VAL 108 3.25 20 1.29 1.59 +++++++++++++++++++* # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.67 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA LYS+ 106 - QG2 VAL 108 3.94 14 0.65 0.78 + + + *++++++ ++++ # peak 3202 # SUP 1.42 Upper HB3 LYS+ 111 - HB3 LYS+ 112 3.07 6 0.50 0.82 + ++* + + # peak 3204 # SUP 3.40 QG2 VAL 107 - HB3 LYS+ 111 # SUP 0.02 Upper HA ILE 119 - QB ALA 120 3.78 9 0.55 1.09 + + ++ ++ ++ * # peak 3304 # SUP 4.99 HA ILE 119 - HD2 LYS+ 121 # SUP 2.34 Upper QD PHE 59 - HA ILE 119 3.21 19 0.85 1.07 +++++*+++++++++++++ # peak 3305 # SUP 2.25 Upper QD PHE 55 - QD2 LEU 115 4.36 6 0.41 0.95 + +++ + * # peak 125 # SUP 2.14 Upper QD PHE 97 - HA THR 118 4.19 8 0.50 0.72 +* + + ++ + + # peak 141 # SUP 0.75 QD PHE 97 - HA ILE 119 # SUP 0.95 Upper HB2 PRO 58 - QD PHE 59 4.39 18 0.85 1.21 ++++++++++++++*++ + # peak 153 # SUP 2.94 QD PHE 59 - HB2 GLN 116 # SUP 2.06 Angle PSI ALA 20 109.00 143.00 8 4.54 7.04 +* ++ + + ++ Angle PHI GLU- 29 284.00 304.00 8 5.41 12.31 + ++ *+ + ++ Angle PHI ASN 35 285.00 305.00 19 8.25 11.92 +++++++++ ++++++++*+ Angle PSI GLU- 36 317.00 337.00 13 5.85 8.81 ++ + + +++++ ++ +* Angle PHI SER 37 246.00 280.00 8 4.75 6.67 + ++ + ++ +* Angle PSI LYS+ 38 25.00 51.00 17 6.52 8.93 +++++++++++++ + +*+ Angle PSI THR 39 117.00 143.00 18 9.05 14.75 ++++++ +++++++ +++*+ Angle PHI LEU 40 256.00 292.00 19 9.37 14.92 ++++*+ +++++++++++++ Angle PSI ASP- 44 102.00 128.00 16 5.87 7.83 +* ++++++++ + +++++ Angle PSI PHE 45 119.00 145.00 6 4.29 11.24 ++ + + * + Angle PSI SER 48 322.00 342.00 9 4.52 6.33 + +* + ++ + ++ Angle PSI CYS 53 308.00 328.00 18 9.57 16.21 +++++++++ ++++*+++ + Angle PHI ARG+ 54 282.00 302.00 18 9.23 14.66 + ++++++++++++* ++++ Angle PSI PRO 58 317.00 327.00 9 4.36 9.10 + + * + ++ + ++ Angle PHI PHE 59 280.00 300.00 10 4.52 7.19 + +++ +* ++++ Angle PSI VAL 70 114.00 134.00 13 6.01 12.99 + + +++ ++++* ++ + Angle PSI PHE 72 123.00 143.00 9 4.12 10.38 + ++++ * +++ Angle PSI SER 82 316.00 336.00 18 6.34 10.27 ++ ++++*++ +++++++++ Angle PSI VAL 83 303.00 323.00 19 7.65 9.95 +++*+++ ++++++++++++ Angle PHI LYS+ 99 206.00 226.00 10 5.25 9.21 *+++ +++ + + + Angle PSI ASP- 105 136.00 156.00 18 7.76 13.86 ++++++++++++++ +++ * Angle PHI VAL 107 216.00 244.00 18 9.21 13.54 + ++++++++++++++*++ Angle PSI VAL 107 121.00 145.00 20 16.53 18.72 +++++++++++++++++*++ Angle PHI VAL 108 242.00 276.00 16 6.92 10.98 ++ +*+++++++ +++++ Angle PSI LYS+ 111 112.00 174.00 6 3.43 12.62 + + + ++ * Angle PSI ALA 120 308.00 328.00 9 4.34 10.31 +++++ + + + * 27 violated distance constraints. 26 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.66 +/- 0.09 A (0.51..0.88 A) Average heavy atom RMSD to mean : 1.15 +/- 0.08 A (1.02..1.31 A)