Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 235.20 14 186.7 2.27 152 92.7 0.68 55 932.9 60.17 2 242.68 16 194.0 2.80 157 95.2 0.87 59 936.3 41.37 3 243.64 13 191.8 2.68 188 108.9 0.68 59 997.9 39.56 4 246.95 15 179.5 2.74 168 106.8 1.08 59 1048.0 44.52 5 247.01 8 179.3 2.53 152 100.2 0.71 66 1360.7 82.03 6 251.75 12 187.8 2.56 205 116.0 0.82 63 1096.6 39.25 7 268.27 16 187.9 3.11 156 98.8 0.65 61 1089.3 49.73 8 278.50 15 200.5 2.38 202 121.9 0.72 67 1196.8 45.09 9 281.07 21 201.8 2.83 203 115.9 0.75 62 974.6 54.10 10 283.74 19 196.7 2.42 208 118.5 0.78 51 968.5 44.36 11 284.15 16 202.0 3.07 193 122.9 0.92 54 984.2 54.13 12 285.77 11 188.6 4.00 244 128.0 0.67 61 1241.0 46.09 13 285.85 20 202.1 2.94 201 116.6 0.68 67 1194.3 40.61 14 287.92 21 197.5 2.60 212 123.1 1.29 61 1143.7 39.64 15 288.79 21 193.3 3.26 219 125.5 0.89 60 1014.5 47.07 16 288.93 16 199.9 3.58 214 126.7 0.78 58 983.5 51.31 17 289.18 18 198.5 2.68 238 132.3 0.90 60 1034.1 67.81 18 293.86 13 211.5 2.75 249 141.3 0.77 64 1017.4 37.65 19 301.61 16 206.1 2.53 284 163.2 0.96 62 970.6 61.15 20 303.72 16 205.9 2.65 258 140.8 0.75 66 1106.3 67.51 Ave 274.43 16 195.6 2.82 205 119.8 0.82 61 1064.6 50.66 +/- 21.03 3 8.5 0.41 36 16.8 0.15 4 110.9 11.54 Min 235.20 8 179.3 2.27 152 92.7 0.65 51 932.9 37.65 Max 303.72 21 211.5 4.00 284 163.2 1.29 67 1360.7 82.03 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QG2 ILE 48 - QD1 ILE 100 2.45 7 1.19 2.02 + + +*+ + + # peak 1199 # SUP 0.82 QD1 ILE 100 - QG2 ILE 101 # SUP 2.74 QG1 VAL 62 - QD1 ILE 100 # SUP 0.09 Upper HB2 LEU 17 - HB3 GLU- 50 3.07 6 1.07 2.36 + + + +* + # peak 2340 # SUP 1.22 HB ILE 48 - HB3 GLU- 50 # SUP 0.96 HB3 LEU 23 - HB3 GLU- 50 # SUP 0.55 HB3 GLU- 50 - HB2 LYS+ 117 # SUP 0.48 HB3 GLU- 18 - HB3 GLU- 50 # SUP 0.62 Upper QD PHE 21 - HB3 ARG+ 22 3.46 8 1.24 2.19 +++ + + + + * # peak 302 # SUP 2.23 QD PHE 21 - HB3 MET 126 # SUP 0.73 QD PHE 21 - HB3 LYS+ 66 # SUP 0.58 HG13 ILE 19 - QD PHE 21 # SUP 0.86 QD PHE 21 - HG3 ARG+ 84 # SUP 0.28 Upper HN LYS+ 20 - HB THR 39 3.38 6 0.88 2.76 + +* ++ + # peak 128 # SUP 1.83 HN LYS+ 20 - HA THR 96 # SUP 1.35 HN LYS+ 20 - HA LEU 23 # SUP 0.59 Upper HN LYS+ 78 - HB THR 79 3.52 12 1.40 1.78 + + +++ + *+++ ++ # peak 300 # SUP 1.87 HN LYS+ 78 - HA ALA 103 # SUP 0.02 HB THR 46 - HN LYS+ 78 # SUP 0.02 HA LEU 17 - HN LYS+ 78 # SUP 0.02 Upper HN VAL 99 - HA ILE 101 3.40 20 2.62 4.00 +++++++++++*++++++++ # peak 537 # SUP 1.51 Upper HA ILE 19 - HN PHE 34 3.05 9 1.27 2.68 ++ ++ + ++ + * # peak 2695 # SUP 0.34 HB THR 38 - HG3 LYS+ 117 # SUP 0.72 HB3 SER 85 - HG3 LYS+ 117 # SUP 0.29 HB3 SER 49 - HG3 LYS+ 117 # SUP 0.02 HA VAL 13 - HG3 LYS+ 117 # SUP 0.11 Upper HN GLU- 45 - HG2 PRO 112 3.26 7 1.21 2.65 +++ ++ +* # peak 416 # SUP 2.65 HB3 PRO 35 - HN GLU- 45 # SUP 0.60 HN GLU- 45 - HB3 PRO 112 # SUP 0.75 HN GLU- 45 - HG3 GLU- 54 # SUP 0.27 HN GLU- 45 - HB3 LYS+ 117 # SUP 0.42 HN GLU- 45 - HG2 GLU- 56 # SUP 0.29 HN GLU- 45 - HG3 GLU- 56 # SUP 0.31 HN GLU- 45 - HA1 GLY 58 # SUP 0.40 HN GLU- 45 - HB VAL 80 # SUP 0.27 HN GLU- 45 - HG3 GLU- 109 # SUP 0.51 HN GLU- 45 - HG3 GLU- 107 # SUP 0.08 HN LYS+ 55 - HB THR 79 # SUP 0.96 HB THR 46 - HN LYS+ 55 # SUP 1.42 HN LYS+ 55 - HA CYS 123 # SUP 0.36 HN LYS+ 55 - HA SER 77 # SUP 0.36 HA LYS+ 32 - HN LYS+ 55 # SUP 0.75 Upper HG LEU 17 - QG2 ILE 29 2.77 6 0.91 2.39 + + + + *+ # peak 742 # SUP 2.61 HG LEU 17 - QG2 VAL 99 # SUP 0.48 HG LEU 17 - QG2 VAL 73 # SUP 0.68 HG LEU 17 - QG2 VAL 62 # SUP 0.45 QG2 ILE 48 - HN VAL 65 # SUP 1.71 HN VAL 65 - QG2 ILE 101 # SUP 1.21 HN VAL 65 - QG2 THR 96 # SUP 0.75 HN VAL 65 - HG LEU 74 # SUP 0.12 Upper HB3 LYS+ 20 - HA HIS+ 98 3.86 7 1.09 2.32 ++ + * + ++ # peak 3701 # SUP 1.40 HB3 LYS+ 20 - HA MET 97 # SUP 0.99 HB3 LYS+ 20 - HA ALA 33 # SUP 0.02 HB ILE 68 - HN HIS+ 98 # SUP 3.08 Angle PHI LEU 17 229.00 273.00 12 9.26 31.60 + + ++ + *+ +++++ Angle PSI LEU 17 116.00 146.00 14 15.24 33.64 + *++ + + ++++++++ Angle PHI ILE 19 239.00 273.00 13 12.59 50.26 ++ +++++ * ++ +++ Angle PSI ILE 19 124.00 144.00 9 13.26 47.26 + + +++ *+ + + Angle PHI LYS+ 20 204.00 242.00 10 14.51 67.51 + +++ + +++ +* Angle PHI PHE 21 237.00 261.00 7 5.51 25.30 + + + + +* + Angle PSI PHE 21 106.00 132.00 11 9.80 31.39 +*++++ + + ++ + Angle PHI ARG+ 22 225.00 267.00 8 5.60 18.37 ++ + ++ +* + Angle PSI ARG+ 22 107.00 141.00 6 4.19 18.19 ++ * ++ + Angle PHI THR 24 276.00 298.00 6 4.62 23.27 + *+ + ++ Angle PSI THR 24 313.00 345.00 6 5.29 33.75 + + + + +* Angle PHI ASP- 25 248.00 276.00 8 6.04 37.65 + + + +++ +* Angle PSI ASP- 25 359.00 25.00 7 3.69 21.61 ++ + + + +* Angle PSI ASP- 28 127.00 157.00 6 2.98 12.02 ++ +* + + Angle PHI ILE 29 214.00 268.00 11 7.65 36.51 ++ + +++ * ++++ Angle PSI ILE 29 109.00 149.00 12 10.53 45.60 ++++++* ++ + + + Angle PSI PRO 31 128.00 150.00 19 25.98 44.36 +++++++++*+++++++ ++ Angle PHI LYS+ 32 205.00 253.00 10 9.98 39.64 ++ + + ++*++ + Angle PSI LYS+ 32 137.00 157.00 15 15.65 67.81 + ++ ++ ++++++*+++ Angle PHI ALA 33 246.00 278.00 16 8.62 28.68 ++++ +++*+++ ++ ++ + Angle PSI ALA 33 120.00 148.00 15 11.74 34.34 +++ +++ *+++++++ + Angle PSI PHE 34 116.00 164.00 10 7.35 21.97 + ++ + * ++ ++ + Angle PSI PRO 35 119.00 149.00 15 8.81 21.79 ++ ++++++++ + +*++ Angle PHI THR 38 261.00 293.00 13 7.66 24.05 +++ + +++ *+ ++++ Angle PSI THR 38 113.00 153.00 9 5.20 22.78 ++ ++ * ++++ Angle PHI VAL 40 282.00 302.00 12 10.92 47.07 + + ++++ *+++++ Angle PSI VAL 40 319.00 339.00 11 8.46 28.05 + +++* + +++ + + Angle PHI SER 41 281.00 301.00 11 10.96 29.53 * +++++ +++ + + Angle PSI SER 41 309.00 329.00 8 7.04 29.84 + + ++ * ++ + Angle PHI ALA 42 282.00 302.00 16 13.40 30.74 ++ ++++*+ ++++++ ++ Angle PSI ALA 42 314.00 334.00 12 9.25 29.15 + +++++ +++ * + + Angle PHI LEU 43 283.00 303.00 11 7.61 27.84 + + *+ ++ + + +++ Angle PSI LEU 43 314.00 338.00 12 13.54 50.40 ++ *+++++ ++ + + Angle PHI LYS+ 44 263.00 301.00 16 16.23 45.49 ++ +*+++++ +++++ ++ Angle PSI LYS+ 44 314.00 10.00 11 9.74 35.89 + ++ ++++* + + + Angle PHI GLU- 45 283.00 303.00 14 16.98 46.38 ++++ +++++ *++++ Angle PHI THR 46 286.00 306.00 13 7.62 19.93 * +++ +++ ++++++ Angle PHI VAL 47 286.00 306.00 11 7.14 17.22 ++ ++ + +* +++ + Angle PSI VAL 47 304.00 324.00 13 12.15 38.53 ++ +*+ ++ + ++ +++ Angle PHI ILE 48 291.00 311.00 12 11.69 54.10 ++++++ *+ + + ++ Angle PSI ILE 48 308.00 328.00 8 7.22 43.08 + ++ * + + + + Angle PHI TRP 51 251.00 281.00 10 6.85 35.44 ++++++ +* + + Angle PSI TRP 51 110.00 138.00 11 11.41 61.15 + + +++ +++ ++ * Angle PHI ARG+ 53 285.00 305.00 13 8.76 29.99 +++ + + ++ ++++*+ Angle PSI ARG+ 53 314.00 334.00 17 23.66 46.09 ++ ++++ ++*++++++++ Angle PHI GLU- 54 256.00 286.00 20 22.71 82.03 ++++*+++++++++++++++ Angle PSI GLU- 54 331.00 13.00 9 6.75 31.18 ++ *+ + ++++ Angle PHI THR 61 232.00 276.00 10 6.47 30.78 + + + +++++ +* Angle PSI THR 61 147.00 175.00 13 12.55 34.71 +++ *+ ++ + +++ ++ Angle PHI VAL 62 289.00 309.00 14 11.25 29.45 +*+++++ + + +++++ Angle PSI VAL 62 316.00 336.00 10 6.77 37.64 + ++ + + +* ++ + Angle PHI VAL 65 225.00 259.00 8 6.89 27.40 * ++++ + ++ Angle PSI VAL 65 92.00 130.00 8 7.18 60.17 * + ++ + ++ + Angle PHI LYS+ 66 235.00 281.00 12 13.97 45.13 *+ + ++ +++ + +++ Angle PSI LYS+ 66 118.00 152.00 12 14.78 57.05 + +* ++ ++++ + ++ Angle PHI LEU 67 223.00 259.00 14 13.79 55.76 + * ++++++++ + +++ Angle PSI LEU 67 135.00 155.00 9 5.38 13.57 + +++++ *+ + Angle PHI ILE 68 227.00 253.00 9 8.36 51.31 +++ + + + + * + Angle PSI ILE 68 110.00 146.00 7 4.93 27.44 ++ + + * ++ Angle PHI SER 69 218.00 274.00 9 4.18 24.98 + + * + + +++ + Angle PSI SER 69 110.00 134.00 14 11.14 30.97 +++++ ++* +++ + ++ Angle PHI LYS+ 72 235.00 261.00 8 4.28 12.40 + + + +++ *+ Angle PSI LYS+ 72 116.00 150.00 9 8.19 28.34 ++ ++ * ++ + + Angle PHI VAL 73 244.00 278.00 7 3.87 21.84 * ++ + + ++ Angle PSI VAL 73 107.00 137.00 8 4.76 21.29 + + + + + + +* Angle PHI ASN 76 276.00 300.00 12 6.75 17.60 ++++ + +++ +*+ + Angle PHI THR 79 222.00 272.00 13 13.36 28.41 + ++++++++ ++ * + Angle PSI THR 79 148.00 174.00 11 9.84 33.70 ++++ + + +++* + Angle PHI VAL 80 284.00 304.00 8 5.90 31.69 *++ + + ++ + Angle PSI VAL 80 313.00 333.00 12 7.26 19.58 * ++++++ ++++ + Angle PHI LYS+ 81 287.00 307.00 8 4.79 13.79 + + + + + * ++ Angle PSI LYS+ 81 309.00 331.00 11 7.76 20.57 ++ +*+++ +++ + Angle PHI ARG+ 84 239.00 303.00 12 10.45 43.04 ++++++ *+ + + + + Angle PSI ARG+ 84 118.00 162.00 12 11.19 27.78 ++ ++ ++ +*++ ++ Angle PHI SER 85 256.00 276.00 12 7.78 18.87 *+++ + + ++ ++++ Angle PHI LEU 90 254.00 298.00 6 3.95 12.19 ++ +* ++ Angle PHI GLY 92 77.00 97.00 8 4.66 17.25 *+ ++ + + ++ Angle PSI GLY 92 349.00 11.00 12 8.07 22.72 + +*+++ + ++ + ++ Angle PHI ALA 93 251.00 297.00 11 9.60 34.99 * ++ + +++++ ++ Angle PSI ALA 93 109.00 151.00 10 12.30 44.52 + *++++ ++ + + Angle PHI VAL 94 245.00 279.00 13 16.23 45.77 +++++++ ++* + + + Angle PSI VAL 94 119.00 147.00 15 13.94 51.92 ++++++++ *++++ + + Angle PHI THR 95 219.00 273.00 8 11.29 54.13 + ++ *++ + + Angle PSI THR 95 113.00 139.00 12 9.20 37.83 + +++ +++++ + *+ Angle PHI THR 96 246.00 294.00 15 10.28 27.17 ++++ ++*++ + +++ + + Angle PSI THR 96 116.00 146.00 15 14.19 49.73 +++++*++ ++++++ + Angle PHI MET 97 248.00 292.00 19 22.12 49.47 +++++*+++++++++++++ Angle PSI MET 97 120.00 166.00 9 6.84 30.82 ++*+ ++ + ++ Angle PHI HIS+ 98 248.00 288.00 9 8.52 41.10 +++ ++*+++ Angle PSI HIS+ 98 121.00 149.00 9 7.10 28.51 ++ + *+++ + + Angle PHI VAL 99 242.00 268.00 17 17.15 30.86 + +++*++ ++++++++++ Angle PSI VAL 99 121.00 143.00 14 13.26 43.38 + +++ ++ + ++ ++++* Angle PHI ILE 100 227.00 273.00 19 25.19 65.07 +++++++++++ ++++*+++ Angle PSI ILE 100 113.00 143.00 16 20.27 45.09 ++++ + *+++++++ +++ Angle PHI ILE 101 252.00 274.00 12 10.94 30.01 +++ + +++ + ++ +* Angle PSI ILE 101 107.00 131.00 13 10.46 28.08 ++ + +++ *++ ++++ Angle PHI GLN 102 231.00 287.00 6 2.86 14.04 + *+ + ++ Angle PHI VAL 105 255.00 287.00 8 3.91 12.48 * ++ + + +++ Angle PHI THR 106 251.00 289.00 8 5.96 24.89 ++ + +*+ ++ Angle PSI THR 106 112.00 150.00 8 4.01 9.26 + + +++ +*+ Angle PHI VAL 122 258.00 290.00 11 9.09 31.71 ++ + * +++++ ++ Angle PHI CYS 123 246.00 304.00 9 5.28 23.46 + + +*+ ++ ++ Angle PSI CYS 123 92.00 140.00 8 5.09 29.08 + + +++ * ++ Angle PHI SER 124 248.00 298.00 8 5.87 29.21 + + + + + * ++ 10 violated distance constraints. 104 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 8.00 +/- 1.13 A (5.90..10.21 A) Average heavy atom RMSD to mean : 8.51 +/- 1.13 A (6.52..10.61 A)