Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 65.21 8 62.2 1.55 51 49.1 0.62 49 660.5 33.09 2 69.14 10 60.9 1.51 45 39.6 0.54 50 706.4 41.51 3 69.55 9 61.2 1.36 47 48.6 0.80 47 674.3 37.46 4 72.94 13 58.7 1.90 53 48.7 0.51 56 839.0 34.21 5 76.70 13 67.7 1.37 63 50.6 0.56 41 634.9 51.20 6 77.37 15 66.6 1.43 50 45.1 0.56 49 703.3 44.75 7 78.91 11 58.2 2.09 51 44.7 0.48 49 834.8 43.97 8 79.73 15 60.0 1.81 46 41.7 0.52 43 779.3 57.97 9 79.83 13 60.6 1.54 63 52.3 0.54 46 758.0 49.25 10 79.93 11 66.2 1.74 63 55.1 0.89 43 648.8 61.44 11 80.39 11 67.3 1.56 46 41.7 0.49 39 733.0 65.04 12 80.47 15 68.5 2.26 61 49.1 0.50 46 690.1 30.86 13 80.71 13 64.5 1.51 53 45.8 0.49 48 840.8 44.61 14 81.40 16 65.6 2.12 59 47.1 0.64 47 722.6 33.13 15 81.47 13 65.0 1.70 57 44.5 0.50 49 796.9 39.98 16 81.55 17 63.0 1.56 60 47.4 0.64 62 898.3 35.07 17 81.97 9 64.9 1.74 72 53.6 0.65 48 712.5 50.81 18 82.35 14 66.7 1.37 81 58.0 0.76 46 759.0 35.37 19 84.86 15 61.8 2.52 56 43.7 0.78 43 785.7 49.51 20 86.66 12 66.9 1.41 63 47.3 0.84 57 941.2 38.71 Ave 78.56 13 63.8 1.70 57 47.7 0.62 48 756.0 43.90 +/- 5.28 2 3.1 0.32 9 4.5 0.13 5 81.6 9.62 Min 65.21 8 58.2 1.36 45 39.6 0.48 39 634.9 30.86 Max 86.66 17 68.5 2.52 81 58.0 0.89 62 941.2 65.04 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA LYS+ 60 - HB THR 61 3.74 6 0.79 1.41 ++ ++ +* # peak 3343 # SUP 2.91 HA ASN 57 - HB THR 61 # SUP 0.41 HA2 GLY 26 - HB THR 61 # SUP 0.02 HA1 GLY 26 - HB THR 61 # SUP 0.02 Upper HN LYS+ 66 - HA VAL 73 3.66 15 1.00 1.51 +*++ +++ ++++ ++ ++ # peak 23 # SUP 0.69 HA GLU- 64 - HN LYS+ 66 # SUP 0.24 HN LYS+ 66 - HA MET 126 # SUP 0.02 HN LYS+ 66 - HA ASP- 82 # SUP 0.02 HN LYS+ 66 - HA GLU- 109 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.05 10 0.81 1.30 + + ++ + + * +++ # peak 71 # SUP 1.72 HA ALA 33 - HN MET 97 # SUP 1.19 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HN TRP 51 - HD2 PRO 52 3.59 8 0.73 1.38 * + ++ + +++ # peak 170 # SUP 3.63 Upper HN THR 96 - HB3 MET 97 4.99 7 0.60 1.56 + + + +++ * # peak 191 # SUP 3.05 HB2 LEU 67 - HN THR 96 # SUP 1.01 HN LEU 17 - HG3 ARG+ 84 # SUP 1.19 HG3 ARG+ 84 - HN THR 96 # SUP 0.02 HN LEU 17 - HB2 LEU 67 # SUP 0.27 HN LEU 17 - HB3 MET 97 # SUP 0.22 Upper HA ALA 91 - HN VAL 94 3.11 12 0.96 1.74 + ++++ +* + ++++ # peak 507 # SUP 3.96 HN VAL 94 - HA THR 106 # SUP 1.32 HA SER 85 - HN VAL 94 # SUP 1.06 HA LEU 90 - HN VAL 94 # SUP 1.96 HA VAL 65 - HN VAL 94 # SUP 0.41 HA ARG+ 84 - HN VAL 94 # SUP 0.36 HD3 PRO 59 - HN VAL 94 # SUP 0.26 Upper HA ASN 76 - HN VAL 80 3.88 6 0.64 1.70 + + + + +* # peak 660 # SUP 1.10 HA SER 77 - HN VAL 80 # SUP 0.50 HN VAL 80 - HA CYS 123 # SUP 0.56 HB THR 46 - HN VAL 80 # SUP 0.02 Upper HN SER 27 - HA1 GLY 30 4.64 13 1.22 2.52 + ++++++ + ++ ++ * # peak 816 # SUP 0.61 HN SER 27 - HB3 SER 69 # SUP 0.34 HN SER 27 - HA LYS+ 44 # SUP 0.61 Angle PSI LEU 17 116.00 146.00 9 4.43 13.41 + + + +++*++ Angle PSI ILE 19 124.00 144.00 9 5.65 20.71 ++ ++ +++ * + Angle PHI LYS+ 20 204.00 242.00 6 4.33 24.96 + ++ *+ + Angle PHI PHE 21 237.00 261.00 8 5.22 24.88 +++ +++*+ Angle PSI PHE 21 106.00 132.00 6 4.54 26.15 + + + *+ + Angle PSI ARG+ 22 107.00 141.00 7 4.58 27.32 + + + + ++* Angle PHI ASP- 25 248.00 276.00 6 3.53 14.30 + * + + + + Angle PHI ASP- 28 210.00 256.00 8 7.06 35.35 + + + *+ +++ Angle PSI ASP- 28 127.00 157.00 9 10.42 50.81 + +++ + +* ++ Angle PHI ILE 29 214.00 268.00 9 9.61 33.32 ++ + + ++ + +* Angle PSI ILE 29 109.00 149.00 10 7.61 33.19 ++* + + ++++ + Angle PSI PRO 31 128.00 150.00 9 8.57 33.06 + ++ *+ ++ + + Angle PHI LYS+ 32 205.00 253.00 10 8.69 28.89 + +++ + * ++++ Angle PSI LYS+ 32 137.00 157.00 15 13.77 38.71 + + +++ +++++++ ++* Angle PHI ALA 33 246.00 278.00 14 12.80 34.24 + + + +++*+++++++ Angle PSI ALA 33 120.00 148.00 6 5.02 19.63 ++ + ++* Angle PSI PHE 34 116.00 164.00 6 3.23 17.07 +* + + + + Angle PHI VAL 40 282.00 302.00 6 3.68 10.92 + + ++ * + Angle PSI SER 41 309.00 329.00 6 3.45 11.62 + ++ + + * Angle PSI ALA 42 314.00 334.00 11 5.47 16.31 +++ ++ + + + * + + Angle PHI LEU 43 283.00 303.00 8 3.26 7.87 +++ +* + ++ Angle PSI LEU 43 314.00 338.00 13 8.69 25.21 ++++ +*+ ++ ++ + + Angle PSI LYS+ 44 314.00 10.00 9 6.05 33.09 * ++ +++++ + Angle PHI GLU- 45 283.00 303.00 16 9.63 16.73 ++ ++++ +++++++ ++* Angle PSI GLU- 45 311.00 337.00 8 7.84 57.97 * + ++++ ++ Angle PHI THR 46 286.00 306.00 10 10.34 44.61 ++ + *+++++ + Angle PSI THR 46 307.00 333.00 6 5.38 27.82 ++ + + + * Angle PHI VAL 47 286.00 306.00 11 6.86 27.81 ++ + ++ ++ +*+ + Angle PSI VAL 47 304.00 324.00 10 9.35 55.58 + ++ * +++ ++ + Angle PHI ILE 48 291.00 311.00 11 7.52 36.51 + ++ * +++ + ++ + Angle PHI TRP 51 251.00 281.00 9 4.56 12.22 + ++*+ + ++ + Angle PSI TRP 51 110.00 138.00 11 11.21 49.25 + + +++*+ + ++ + Angle PSI ARG+ 53 314.00 334.00 16 10.35 24.54 +++++++++ + +++++ * Angle PHI GLU- 54 256.00 286.00 8 5.84 19.72 ++++ ++ + * Angle PHI THR 61 232.00 276.00 10 6.16 16.96 + +*+ ++ + + ++ Angle PSI THR 61 147.00 175.00 9 4.87 14.75 ++ + + + +++ * Angle PHI VAL 62 289.00 309.00 10 5.53 15.00 ++ ++ +* + ++ + Angle PHI VAL 65 225.00 259.00 7 3.69 14.04 +* + +++ + Angle PSI VAL 65 92.00 130.00 18 16.41 35.07 + +++++ +++++++*++++ Angle PHI LYS+ 66 235.00 281.00 13 11.33 32.43 ++ +++++ +++ ++ * Angle PSI LYS+ 66 118.00 152.00 11 6.78 18.17 * + + ++ ++++ + + Angle PHI LEU 67 223.00 259.00 13 7.87 21.41 ++++ *+ +++ +++ + Angle PSI LEU 67 135.00 155.00 15 13.54 31.68 +++++ ++ +++++ ++* Angle PHI ILE 68 227.00 253.00 17 18.41 51.20 ++++* ++++ +++++ +++ Angle PSI ILE 68 110.00 146.00 11 6.98 19.52 +++ + ++ ++ + *+ Angle PHI SER 69 218.00 274.00 10 5.81 23.70 + ++ * + + ++ ++ Angle PSI SER 69 110.00 134.00 10 5.33 18.98 + +*+ + + + +++ Angle PSI LYS+ 72 116.00 150.00 6 3.41 15.57 + + + *++ Angle PSI VAL 73 107.00 137.00 6 4.02 15.00 * ++ ++ + Angle PHI THR 79 222.00 272.00 16 9.19 19.25 +++++* +++ +++++++ Angle PSI THR 79 148.00 174.00 16 12.91 40.46 ++++ +++++*+ ++++ + Angle PHI VAL 80 284.00 304.00 7 5.00 19.42 + + +* +++ Angle PSI VAL 80 313.00 333.00 10 5.90 17.75 + +++*+ ++ + + Angle PHI ARG+ 84 239.00 303.00 7 3.74 17.80 + ++ * + + + Angle PSI ARG+ 84 118.00 162.00 7 4.99 21.75 + ++ +* ++ Angle PHI SER 85 256.00 276.00 10 6.03 19.55 + ++ + ++* + ++ Angle PSI SER 85 113.00 153.00 12 7.48 18.42 + ++++++ *+++ + Angle PSI GLY 92 349.00 11.00 15 13.62 41.51 ++++ +* + + ++++ +++ Angle PHI ALA 93 251.00 297.00 15 19.50 49.51 ++ ++++ + + ++++ +*+ Angle PSI ALA 93 109.00 151.00 13 18.68 65.04 ++ + ++ +* +++ + ++ Angle PHI VAL 94 245.00 279.00 10 10.07 39.37 ++* +++ + ++ + Angle PSI VAL 94 119.00 147.00 10 7.85 27.17 + + ++ ++ +++ * Angle PHI THR 95 219.00 273.00 9 6.44 33.45 + * + + + +++ + Angle PSI THR 95 113.00 139.00 15 10.55 34.13 +++++ ++ +++ + *++ + Angle PHI THR 96 246.00 294.00 15 11.51 26.79 ++ +++ ++++ + *++++ Angle PSI THR 96 116.00 146.00 16 16.26 39.98 ++++ ++++++++ *++ + Angle PHI MET 97 248.00 292.00 16 18.67 37.46 ++*+ +++++++ ++++ + Angle PSI MET 97 120.00 166.00 16 12.77 29.57 ++++++++ ++ ++ +++* Angle PHI HIS+ 98 248.00 288.00 11 7.38 32.87 +++++ +++ * + + Angle PSI HIS+ 98 121.00 149.00 16 18.60 41.51 +*+++++++ +++ ++++ Angle PHI VAL 99 242.00 268.00 17 20.80 37.38 +* ++ ++++ +++++++++ Angle PSI VAL 99 121.00 143.00 17 15.40 38.22 ++++++ ++ *+++ +++++ Angle PHI ILE 100 227.00 273.00 11 8.59 25.20 * + + ++++ ++++ Angle PSI ILE 100 113.00 143.00 11 8.88 37.91 ++ ++ ++ *++++ Angle PHI ILE 101 252.00 274.00 12 8.03 31.48 +++ ++ ++*++ ++ Angle PSI ILE 101 107.00 131.00 14 10.79 28.07 ++ ++++++ +*++ ++ Angle PHI GLN 102 231.00 287.00 10 8.11 27.49 ++ ++++ + * ++ Angle PSI VAL 105 109.00 151.00 6 3.00 12.44 + + + +* + 8 violated distance constraints. 78 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 8.41 +/- 1.51 A (6.06..10.72 A) Average heavy atom RMSD to mean : 8.85 +/- 1.50 A (6.62..11.20 A)