Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.25 19 57.4 1.38 27 28.8 0.40 22 286.0 23.30 2 41.22 20 54.0 1.75 23 25.4 0.39 20 305.4 35.25 3 41.46 20 53.1 1.33 24 28.0 0.39 23 345.7 37.25 4 41.95 26 55.9 1.02 28 29.5 0.49 22 327.5 32.30 5 42.27 25 59.3 1.57 24 28.7 0.39 23 322.1 27.53 6 42.49 24 57.0 1.22 29 30.0 0.54 18 279.8 37.19 7 42.61 25 57.9 1.18 27 28.4 0.39 18 309.7 36.58 8 42.87 22 57.7 1.17 28 29.1 0.37 27 353.6 35.61 9 43.09 30 58.9 1.26 27 29.5 0.54 19 318.2 28.35 10 43.14 26 57.0 1.36 26 29.9 0.45 26 319.6 32.78 11 43.39 25 59.9 1.25 26 29.0 0.40 24 325.9 23.85 12 43.55 21 54.5 1.18 36 31.8 0.50 25 367.9 36.20 13 43.94 23 54.1 1.24 27 30.0 0.54 23 331.0 34.23 14 43.97 25 58.8 1.20 29 29.7 0.54 27 395.2 39.31 15 44.01 28 60.5 1.02 25 30.0 0.55 25 340.6 29.86 16 44.01 26 59.8 1.29 27 28.3 0.37 22 297.0 34.03 17 44.59 27 60.5 1.24 26 29.5 0.51 14 254.6 24.84 18 45.39 27 57.1 1.39 37 32.1 0.54 21 317.8 30.60 19 45.42 28 59.9 1.31 26 26.8 0.58 24 340.2 28.18 20 45.63 24 59.6 1.35 38 31.4 0.45 22 309.3 23.23 Ave 43.16 25 57.6 1.29 28 29.3 0.47 22 322.4 31.52 +/- 1.66 3 2.3 0.16 4 1.5 0.07 3 30.6 5.00 Min 38.25 19 53.1 1.02 23 25.4 0.37 14 254.6 23.23 Max 45.63 30 60.5 1.75 38 32.1 0.58 27 395.2 39.31 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 HA LEU 23 - QD1 LEU 23 3.36 6 0.31 0.77 + * + +++ # peak 17 # SUP 5.63 Upper HB3 SER 49 - HG3 GLN 102 3.48 7 0.48 0.97 + + +*++ + # peak 143 # SUP 2.24 HB3 SER 49 - HB2 GLU- 50 # SUP 2.40 HB3 SER 49 - HA1 GLY 58 # SUP 0.13 Upper HB3 ASP- 28 - QG2 ILE 29 3.73 11 0.59 1.39 + ++ +++ ++ + * + # peak 865 # SUP 4.16 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.08 QG2 ILE 29 - HG3 GLU- 50 # SUP 0.46 Upper HB3 LEU 23 - QG2 ILE 29 3.72 16 0.82 1.75 +*+ +++++++++ +++ + # peak 905 # SUP 1.06 QG2 ILE 29 - HB ILE 48 # SUP 0.75 Upper HA1 GLY 30 - HA PRO 31 3.97 11 0.60 0.79 +++ + + ++++ +* # peak 1455 # SUP 3.53 Upper HA1 GLY 58 - HB2 PRO 59 3.83 15 0.78 1.05 +++ *++ ++++++ +++ # peak 1469 # SUP 2.10 HA1 GLY 58 - HB3 LYS+ 60 # SUP 1.89 HA1 GLY 58 - HB2 PRO 104 # SUP 0.02 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 18 0.63 0.68 +*++++ ++++++ ++++++ # peak 1974 # SUP 2.54 Upper HG3 ARG+ 53 - HB3 LYS+ 55 2.67 18 1.03 1.57 +++*++++++++++++++ # peak 2054 # SUP 1.09 HG3 LYS+ 63 - HB2 GLU- 75 # SUP 0.02 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 Upper HB3 GLN 16 - HB2 LEU 17 2.74 13 0.61 0.71 ++ ++++ *+ + + + ++ # peak 2146 # SUP 3.64 Upper HB3 HIS+ 14 - HA ASN 15 3.62 15 0.75 1.16 ++++ ++++++*+ ++ + # peak 2177 # SUP 1.46 Upper HG3 GLU- 45 - HB2 GLU- 50 3.78 8 0.56 0.98 ++ ++ +* + + # peak 2315 # SUP 3.03 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.56 Upper HB ILE 48 - HB3 GLU- 50 3.15 15 0.79 1.04 + + ++++ +++++ +++ * # peak 2340 # SUP 1.09 Upper HA1 GLY 58 - HG3 LYS+ 60 3.53 12 0.70 1.35 + + + + +++++ + +* # peak 2721 # SUP 3.56 Upper HG3 PRO 59 - HG3 LYS+ 60 2.61 12 0.63 0.93 + + ++++++ +* + + # peak 2776 # SUP 3.76 Upper QD2 LEU 23 - HZ2 TRP 51 4.27 9 0.59 0.98 +++ +++*+ + # peak 3399 # SUP 3.54 Upper HA SER 49 - HB2 GLU- 50 4.55 7 0.48 1.18 ++ + +* ++ # peak 3561 # SUP 2.63 HB3 SER 49 - HB2 GLU- 50 # SUP 2.40 HB2 GLU- 50 - HA PRO 59 # SUP 0.31 Upper HB3 ASP- 28 - QD1 ILE 29 4.45 7 0.38 1.05 + + ++ + *+ # peak 3799 # SUP 3.58 QD1 ILE 29 - HB3 GLU- 50 # SUP 2.27 Upper HB3 SER 49 - HA GLN 102 3.97 19 0.96 1.26 ++++++++*+ +++++++++ # peak 3882 # SUP 2.57 HB3 SER 49 - HA ILE 100 # SUP 2.09 HA VAL 73 - HA SER 77 # SUP 0.02 Upper HA SER 69 - HN LEU 74 4.71 15 0.68 0.95 * +++ +++++ +++++ + # peak 37 # SUP 2.60 Upper HN MET 97 - HA HIS+ 98 3.99 20 0.96 1.15 ++++++++++++++++++*+ # peak 71 # SUP 1.22 Upper HN TRP 51 - HE3 TRP 51 4.62 11 0.59 0.76 + ++ + +++ +*++ # peak 175 # SUP 4.36 Upper HN LYS+ 78 - HB THR 79 3.83 17 0.98 1.30 ++++ ++++++ +++ +*++ # peak 300 # SUP 2.41 Upper HB2 LEU 23 - HN VAL 99 4.08 6 0.39 0.94 +*+ + ++ # peak 479 # SUP 1.53 Upper HN LYS+ 32 - HA ALA 33 3.74 20 0.96 1.29 +++++++++++++++*++++ # peak 526 # SUP 1.54 Upper HG3 LYS+ 78 - HN LYS+ 81 3.45 15 0.79 1.06 ++ +++++++++ *+++ # peak 718 # SUP 2.90 Upper HN GLY 30 - HN LYS+ 32 5.28 16 0.88 1.33 +*+++++ ++ +++++++ # peak 919 # SUP 1.74 Upper HN LYS+ 60 - HN THR 61 3.51 20 0.79 0.89 ++++++++++++++++*+++ # peak 1036 # SUP 4.02 Angle PSI LEU 17 116.00 146.00 12 7.06 20.59 + + ++++++ * + ++ Angle PHI ILE 19 239.00 273.00 10 5.08 13.14 ++ + ++* ++ ++ Angle PSI ILE 19 124.00 144.00 7 4.45 10.86 * + + + + ++ Angle PHI ARG+ 22 225.00 267.00 12 8.52 20.99 ++ * +++ + +++ ++ Angle PSI ILE 29 109.00 149.00 9 5.11 19.55 ++ + +* + ++ + Angle PSI PRO 31 128.00 150.00 20 20.40 32.83 +++++*++++++++++++++ Angle PHI LYS+ 32 205.00 253.00 9 6.42 17.37 + + + ++*+ + + Angle PSI LEU 43 314.00 338.00 9 6.35 13.92 + ++ + *+ + + + Angle PHI LYS+ 44 263.00 301.00 12 5.78 17.20 +++ * + +++ ++ + + Angle PSI ILE 48 308.00 328.00 12 8.11 16.08 + + ++ +++++*+ + Angle PHI ARG+ 53 285.00 305.00 11 5.54 14.61 +* +++ +++ + ++ Angle PSI ARG+ 53 314.00 334.00 18 14.49 27.53 +++*++++++++++++++ Angle PHI GLU- 54 256.00 286.00 18 27.62 39.31 ++++++++++++*+++++ Angle PSI GLU- 54 331.00 13.00 9 4.25 7.26 +++ +++ ++ * Angle PHI THR 61 232.00 276.00 10 4.80 9.17 ++*+ + ++ + ++ Angle PSI VAL 65 92.00 130.00 6 4.09 12.31 + + + ++* Angle PHI LYS+ 66 235.00 281.00 6 2.77 9.66 + + + +* + Angle PSI LYS+ 66 118.00 152.00 10 4.52 8.11 +++ ++ ++ ++* Angle PHI LEU 67 223.00 259.00 7 4.36 8.29 ++ + + +*+ Angle PSI SER 69 110.00 134.00 6 3.38 7.33 ++ + * ++ Angle PHI THR 79 222.00 272.00 8 8.53 23.41 ++ + + + +*+ Angle PSI THR 79 148.00 174.00 12 7.29 15.96 + + * +++ +++ ++ + Angle PHI VAL 80 284.00 304.00 16 7.79 11.63 + +++++*++++ ++++ + Angle PSI VAL 80 313.00 333.00 20 9.28 14.62 +++++++++++*++++++++ Angle PHI VAL 94 245.00 279.00 6 3.79 7.62 ++ + +* + Angle PSI THR 95 113.00 139.00 8 4.48 8.62 ++ *+ ++ + + Angle PHI MET 97 248.00 292.00 18 8.86 14.59 +++++++*++++++++ + + Angle PSI MET 97 120.00 166.00 8 4.05 10.49 + + + +++* + Angle PSI VAL 99 121.00 143.00 6 3.19 11.63 +*+ + + + Angle PHI ILE 101 252.00 274.00 8 4.93 11.40 ++ *++ ++ + Angle PSI ILE 101 107.00 131.00 7 3.84 13.94 * + + + +++ 27 violated distance constraints. 31 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.10 +/- 0.47 A (1.27..2.90 A) Average heavy atom RMSD to mean : 2.56 +/- 0.45 A (1.77..3.30 A)