Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 54.67 7 48.9 1.32 26 31.3 0.40 40 672.4 49.63 2 56.68 8 53.3 1.87 44 40.7 0.43 47 649.1 27.37 3 56.85 5 48.3 1.26 42 39.5 0.59 50 753.9 41.59 4 60.87 12 55.5 1.33 45 41.6 0.44 41 619.8 36.98 5 60.94 10 54.0 1.72 54 43.2 0.73 42 579.8 32.23 6 63.68 7 51.6 1.43 52 46.3 0.52 43 597.8 57.88 7 64.74 11 56.4 1.21 39 38.5 0.53 53 791.4 41.38 8 65.64 13 58.3 1.50 57 44.3 0.40 44 662.5 41.56 9 66.31 12 51.7 1.42 34 38.4 0.65 48 800.1 50.57 10 67.91 10 58.0 1.64 51 46.6 0.63 40 683.7 53.33 11 68.53 15 65.3 1.47 51 48.1 0.52 40 593.4 34.89 12 68.55 15 60.6 1.49 40 38.1 0.49 46 677.9 40.76 13 69.19 5 57.0 1.36 61 54.3 0.50 51 748.6 42.36 14 70.35 15 60.5 2.26 46 44.0 0.60 55 755.2 23.46 15 70.79 11 58.4 1.61 64 50.3 0.83 50 701.3 30.79 16 71.81 5 61.3 1.95 48 47.3 0.65 56 750.3 34.89 17 72.44 9 63.0 1.51 51 47.8 0.58 50 728.8 33.86 18 72.69 11 62.6 1.58 67 51.2 0.57 47 685.3 39.52 19 73.05 8 58.9 1.51 48 44.0 0.53 50 782.8 64.29 20 73.84 10 53.4 1.23 73 48.5 0.92 52 808.4 49.00 Ave 66.48 10 56.8 1.53 50 44.2 0.58 47 702.1 41.32 +/- 5.72 3 4.6 0.26 11 5.3 0.13 5 69.6 10.07 Min 54.67 5 48.3 1.21 26 31.3 0.40 40 579.8 23.46 Max 73.84 15 65.3 2.26 73 54.3 0.92 56 808.4 64.29 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 ALA 91 - HA ALA 93 5.50 10 0.89 1.31 ++ + *+++ + + + # peak 1246 # SUP 0.86 HB3 SER 77 - HA ALA 91 # SUP 0.02 HA ALA 91 - HB THR 96 # SUP 0.10 HA LEU 74 - HA ALA 91 # SUP 0.02 HA ILE 48 - HA ALA 91 # SUP 0.09 HA LYS+ 44 - HA ALA 91 # SUP 0.02 Upper HB3 LYS+ 55 - HB3 LYS+ 63 3.99 7 0.62 1.72 + *+ ++ + + # peak 2054 # SUP 1.43 HB3 ARG+ 53 - HB3 LYS+ 55 # SUP 0.98 HB3 GLU- 18 - HB3 LYS+ 55 # SUP 0.46 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 HB3 LYS+ 55 - HB3 LYS+ 108 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.62 6 0.71 1.42 + + *+ + + # peak 71 # SUP 1.93 HA ALA 33 - HN MET 97 # SUP 0.93 HN MET 97 - HA ILE 101 # SUP 0.02 Upper HA ALA 91 - HN VAL 94 3.54 6 0.65 1.58 + + + ++ * # peak 507 # SUP 3.83 HA SER 85 - HN VAL 94 # SUP 1.47 HA ARG+ 84 - HN VAL 94 # SUP 1.55 HA LEU 90 - HN VAL 94 # SUP 2.30 HD3 PRO 59 - HN VAL 94 # SUP 0.76 HA PRO 59 - HN VAL 94 # SUP 0.69 HA VAL 65 - HN VAL 94 # SUP 0.02 HN VAL 94 - HA THR 106 # SUP 0.02 Upper HA LYS+ 60 - HN VAL 105 3.56 9 0.71 1.26 + ++ +* + +++ # peak 555 # SUP 1.69 HA THR 95 - HN VAL 105 # SUP 1.67 HN VAL 94 - HA THR 95 # SUP 2.04 HA ASN 57 - HN VAL 105 # SUP 0.22 HA TRP 51 - HN VAL 105 # SUP 0.24 HA1 GLY 26 - HN VAL 105 # SUP 0.27 HA SER 88 - HN VAL 105 # SUP 0.02 HA2 GLY 26 - HN VAL 105 # SUP 0.02 Upper HG3 LYS+ 78 - HN LYS+ 81 3.99 6 0.68 1.12 + + +* ++ # peak 718 # SUP 3.43 HG3 LYS+ 78 - HN THR 106 # SUP 0.02 Upper HN SER 27 - HA ILE 48 5.29 12 0.88 1.70 + +++ +++ ++ + * + # peak 816 # SUP 3.27 HN SER 27 - HA1 GLY 30 # SUP 0.19 HN SER 27 - HB3 SER 69 # SUP 0.02 Upper HN THR 46 - HA ILE 48 5.50 10 0.87 1.17 + + ++ *+ + ++ + # peak 1171 # SUP 1.94 HN THR 46 - HD2 PRO 52 # SUP 0.02 Angle PHI ILE 19 239.00 273.00 8 5.32 19.06 + *+ + ++ + + Angle PSI ILE 19 124.00 144.00 13 11.54 49.00 + ++ ++ ++ +++++* Angle PHI LYS+ 20 204.00 242.00 9 10.02 35.67 ++ ++ ++ +*+ Angle PSI LYS+ 20 128.00 162.00 11 10.74 41.59 * ++++++++ + + Angle PHI PHE 21 237.00 261.00 11 8.24 34.89 + ++++*+ ++++ Angle PSI PHE 21 106.00 132.00 10 5.74 22.41 ++ +*+ +++ ++ Angle PHI ARG+ 22 225.00 267.00 9 5.86 16.85 + ++++ * ++ + Angle PSI ARG+ 22 107.00 141.00 7 5.50 25.61 + + + + + +* Angle PHI THR 24 276.00 298.00 8 3.99 12.36 + * + ++ +++ Angle PHI ASP- 28 210.00 256.00 8 4.31 13.88 + + + ++ *+ + Angle PSI ASP- 28 127.00 157.00 14 13.40 50.57 ++ ++ *++++++ +++ Angle PHI ILE 29 214.00 268.00 11 9.92 30.84 ++ ++ + *+++ + + Angle PSI ILE 29 109.00 149.00 12 9.04 36.32 +++ + +* + + ++++ Angle PSI PRO 31 128.00 150.00 6 4.82 28.76 + + * ++ + Angle PHI LYS+ 32 205.00 253.00 7 6.35 26.46 + + + ++*+ Angle PSI LYS+ 32 137.00 157.00 11 5.69 14.94 ++++ * ++ ++ ++ Angle PHI ALA 33 246.00 278.00 10 7.41 18.70 ++ *+ ++ + + ++ Angle PSI ALA 33 120.00 148.00 10 5.07 14.22 ++*++ + ++ + + Angle PHI SER 41 281.00 301.00 7 4.28 17.02 ++ + + * ++ Angle PSI ALA 42 314.00 334.00 9 4.32 12.87 *+ ++ ++ + + + Angle PHI LEU 43 283.00 303.00 8 4.82 14.21 + + + +*+ ++ Angle PSI LEU 43 314.00 338.00 8 5.85 32.45 + ++ +++ * + Angle PHI GLU- 45 283.00 303.00 10 8.17 25.67 + * + + + + ++ + + Angle PSI GLU- 45 311.00 337.00 16 11.55 23.46 ++ ++++ ++ +*++++++ Angle PHI THR 46 286.00 306.00 14 8.76 25.17 ++++++ + ++*+++ + Angle PSI THR 46 307.00 333.00 10 9.60 33.72 + + + + *+ ++ ++ Angle PHI VAL 47 286.00 306.00 11 11.24 53.33 ++ + *+ ++++ ++ Angle PSI VAL 47 304.00 324.00 12 10.27 39.52 + + + +++ ++ + +* + Angle PHI ILE 48 291.00 311.00 11 7.88 31.70 +++ + ++++ + +* Angle PSI ILE 48 308.00 328.00 12 6.29 24.66 + + +++ ++ ++ ++* Angle PHI TRP 51 251.00 281.00 9 5.11 22.84 +++ + + ++* + Angle PSI TRP 51 110.00 138.00 11 8.26 42.36 +++ + + *+++ ++ Angle PHI ARG+ 53 285.00 305.00 11 5.29 12.67 + + + ++ + + +*++ Angle PSI ARG+ 53 314.00 334.00 14 13.57 30.51 + ++++ *+ ++ +++++ Angle PHI GLU- 54 256.00 286.00 16 11.53 31.92 +++ +++++ +++ ++*++ Angle PHI THR 61 232.00 276.00 11 7.97 19.20 ++ + +++ ++ + +* Angle PSI THR 61 147.00 175.00 11 5.94 17.14 ++ ++ + +*++ + + Angle PHI VAL 62 289.00 309.00 9 5.68 18.10 + ++ + +*++ + Angle PSI VAL 65 92.00 130.00 9 6.91 25.43 + + + + ++ * ++ Angle PHI LYS+ 66 235.00 281.00 7 4.06 13.52 *+ + ++ + + Angle PSI LYS+ 66 118.00 152.00 10 6.28 23.02 + + +++ +* ++ + Angle PHI LEU 67 223.00 259.00 8 6.58 27.63 ++ ++ + ++ * Angle PSI LEU 67 135.00 155.00 9 6.10 20.58 +++ ++ + + *+ Angle PHI ILE 68 227.00 253.00 11 6.79 25.56 ++ + +++ + + *+ + Angle PSI ILE 68 110.00 146.00 12 8.25 22.11 ++* + +++++ + ++ Angle PHI SER 69 218.00 274.00 8 3.90 13.75 ++ * ++ + + + Angle PHI LYS+ 72 235.00 261.00 10 4.79 12.02 ++ + ++ +* + + + Angle PSI LYS+ 72 116.00 150.00 7 4.31 15.60 + + + *+ + + Angle PHI VAL 73 244.00 278.00 7 5.40 22.43 * + + + + ++ Angle PSI VAL 73 107.00 137.00 9 5.65 16.33 + +*+ + + ++ + Angle PHI THR 79 222.00 272.00 17 9.25 17.10 +++++++ +++++++*++ Angle PSI THR 79 148.00 174.00 6 4.27 19.48 + + + * ++ Angle PHI VAL 80 284.00 304.00 8 4.31 10.00 ++ + * + + + + Angle PSI VAL 80 313.00 333.00 17 7.83 14.76 + ++++++++++++++*+ Angle PSI ARG+ 84 118.00 162.00 6 4.17 14.50 +++ + + * Angle PHI GLY 92 77.00 97.00 10 5.08 16.42 +++ + + ++ +* + Angle PSI GLY 92 349.00 11.00 9 7.68 26.19 * + +++ + + + + Angle PHI ALA 93 251.00 297.00 15 13.14 36.14 * + +++ ++ ++++++++ Angle PSI ALA 93 109.00 151.00 13 12.55 36.98 + +* +++ ++ ++ +++ Angle PHI VAL 94 245.00 279.00 16 10.06 20.96 +++*++ +++ + +++ +++ Angle PSI VAL 94 119.00 147.00 10 5.19 12.18 +++ ++ *++++ Angle PHI THR 95 219.00 273.00 7 5.13 19.29 + + * + ++ + Angle PSI THR 95 113.00 139.00 12 11.35 41.56 ++ +++* +++++ + Angle PHI THR 96 246.00 294.00 13 9.06 24.98 ++*++ ++ +++ + ++ Angle PSI THR 96 116.00 146.00 16 20.27 64.29 ++ ++++ ++++ ++++*+ Angle PHI MET 97 248.00 292.00 15 13.80 30.57 + ++*+++ + ++ +++++ Angle PSI MET 97 120.00 166.00 18 17.16 35.87 ++++ +++++++*++++ ++ Angle PHI HIS+ 98 248.00 288.00 13 15.69 41.62 ++ +++++ +* + + ++ Angle PSI HIS+ 98 121.00 149.00 17 19.47 40.76 +++++++++++* ++ ++ + Angle PHI VAL 99 242.00 268.00 14 9.37 24.89 + ++* ++++++ + ++ + Angle PSI VAL 99 121.00 143.00 16 12.19 33.23 ++ ++ +++++++*++++ Angle PHI ILE 100 227.00 273.00 10 6.04 18.25 + ++ +++ ++*+ Angle PSI ILE 100 113.00 143.00 12 9.09 35.81 ++*++ ++ + ++ ++ Angle PHI ILE 101 252.00 274.00 7 5.52 21.40 + *+ + + + + Angle PSI ILE 101 107.00 131.00 8 7.20 34.89 + + + + + ++* Angle PHI GLN 102 231.00 287.00 11 7.52 24.73 +++ +* + + ++ ++ Angle PSI GLN 102 122.00 152.00 7 3.91 18.74 + ++ + +* + Angle PSI VAL 105 109.00 151.00 7 3.37 10.42 + ++ + * + + Angle PHI THR 106 251.00 289.00 9 4.34 14.39 + *++ ++ + ++ Angle PSI THR 106 112.00 150.00 8 6.32 21.64 + * + + + + ++ 8 violated distance constraints. 80 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.02 +/- 1.78 A (5.21..11.71 A) Average heavy atom RMSD to mean : 7.61 +/- 1.77 A (5.79..11.76 A)