Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.51 54 17.7 1.07 13 17.6 0.42 28 404.1 17.71 2 18.81 51 16.9 0.88 15 17.3 0.44 33 426.7 23.68 3 20.82 56 20.4 1.31 17 15.9 0.37 32 420.0 22.07 4 24.97 72 23.5 0.97 19 24.6 0.38 39 488.3 22.95 5 25.96 65 24.0 1.24 18 24.1 0.37 26 431.7 22.52 6 26.10 59 24.4 1.15 23 21.5 0.46 25 378.3 26.91 7 27.25 58 22.0 1.04 26 24.2 0.50 31 467.3 25.00 8 28.11 56 23.2 1.01 37 27.4 0.54 26 388.4 26.63 9 28.92 78 28.5 1.11 13 23.9 0.37 32 488.0 20.27 10 29.20 56 24.3 1.27 16 21.8 0.34 30 500.9 32.73 11 29.77 53 22.8 1.33 8 14.8 0.53 27 449.2 35.30 12 30.75 66 27.1 1.19 18 20.4 0.33 30 487.0 29.54 13 31.09 69 25.7 1.01 34 28.3 0.49 41 559.8 20.12 14 31.84 78 29.3 1.62 21 24.9 0.43 38 511.0 31.94 15 31.86 68 27.1 1.21 26 27.8 0.58 25 444.4 25.60 16 31.89 61 26.4 1.49 18 21.7 0.48 30 443.1 30.19 17 32.09 58 21.3 1.21 11 17.4 0.42 36 587.6 44.63 18 32.51 59 22.4 1.05 14 18.8 0.37 35 580.7 45.02 19 33.77 56 24.7 1.62 31 21.9 0.47 29 461.9 25.75 20 34.56 71 29.7 1.44 27 25.8 0.38 27 408.8 28.89 Ave 28.44 62 24.1 1.21 20 22.0 0.43 31 466.4 27.87 +/- 4.58 8 3.4 0.20 8 3.9 0.07 5 58.5 7.16 Min 18.51 51 16.9 0.88 8 14.8 0.33 25 378.3 17.71 Max 34.56 78 29.7 1.62 37 28.3 0.58 41 587.6 45.02 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QD1 LEU 74 - HA ASN 89 5.11 10 0.20 0.57 ++ + ++* + + ++ # peak 119 # SUP 0.66 Upper QG2 VAL 94 - HN THR 96 4.45 9 0.32 0.91 + + + ++* +++ # peak 157 # SUP 2.79 Upper QE PHE 21 - QD1 LEU 43 5.49 10 0.13 0.40 +++*+ + + + ++ # peak 168 # SUP 1.19 Upper HA LEU 74 - QG2 VAL 94 4.37 7 0.22 1.17 + + +++ *+ # peak 190 # SUP 2.31 Upper HG3 PRO 86 - QG2 VAL 87 3.80 7 0.09 0.45 +*++ + ++ # peak 391 # SUP 4.57 Upper HA VAL 73 - HG LEU 74 4.24 9 0.16 1.01 + ++++ + ++ * # peak 425 # SUP 4.03 Upper HA VAL 73 - HA VAL 94 3.88 14 0.41 0.84 +++++ ++* + ++ +++ # peak 526 # SUP 3.29 Upper HA THR 106 - HB3 GLU- 107 4.87 20 0.24 0.35 +++++++++++++*++++++ # peak 553 # SUP 2.19 Upper HA ASN 89 - QB ALA 91 4.06 20 0.54 0.87 ++++++++++++++++++*+ # peak 679 # SUP 2.09 Upper HA ASN 89 - QB ALA 103 3.81 11 0.41 1.17 ++++++ ++ +*+ # peak 719 # SUP 6.44 Upper HG3 PRO 86 - HB3 SER 88 5.06 9 0.12 0.33 + + + +*++ ++ # peak 726 # SUP 1.93 Upper HA LEU 43 - HB ILE 68 5.32 11 0.20 0.85 + + + +++++ +*+ # peak 941 # SUP 3.11 Upper HA SER 85 - HB3 PRO 86 4.14 20 0.87 0.94 ++*+++++++++++++++++ # peak 991 # SUP 2.91 Upper HA GLU- 18 - HA VAL 73 3.77 13 0.39 1.62 +++ +++ + +*+ +++ # peak 1014 # SUP 2.57 Upper QD1 ILE 19 - QE PHE 34 4.60 16 0.33 0.89 ++++++ ++ + +++ *+++ # peak 1108 # SUP 1.69 Upper HA LYS+ 44 - QD1 ILE 68 5.37 8 0.11 0.45 + + + + *+ + + # peak 1112 # SUP 0.74 Upper QD1 ILE 19 - HB3 MET 97 3.77 15 0.30 0.91 ++++ ++++*+ + ++ ++ # peak 1114 # SUP 2.24 Upper HG LEU 74 - QD1 ILE 101 4.27 17 0.45 1.01 +++ *+++++ ++++++++ # peak 1274 # SUP 1.32 Upper HB3 LEU 67 - HB ILE 68 4.73 14 0.21 0.71 +++++ ++ +* ++++ + # peak 1365 # SUP 3.98 Upper HA2 GLY 26 - HA ILE 48 4.24 13 0.20 0.50 + ++ +++++++ ++* # peak 1389 # SUP 2.00 Upper HA1 GLY 30 - HA ILE 68 5.34 9 0.21 1.24 + * +++ + + + + # peak 1455 # SUP 0.98 Upper HB ILE 29 - HB ILE 48 4.80 8 0.12 0.56 + * + + ++++ # peak 1723 # SUP 2.08 Upper HG2 GLU- 18 - HA ASN 89 5.20 13 0.27 0.86 ++ + ++ +++ ++* + + # peak 1818 # SUP 2.43 Upper HG3 GLU- 56 - HA1 GLY 58 4.00 9 0.07 0.24 + +* + + ++ ++ # peak 1820 # SUP 3.61 Upper HB3 LYS+ 72 - QG1 VAL 94 4.28 12 0.43 1.31 ++*++ + + ++ + + + # peak 1934 # SUP 3.09 Upper QD1 ILE 101 - HG2 GLN 102 5.01 6 0.06 0.27 + ++ + * + # peak 1936 # SUP 1.89 Upper HB2 PRO 59 - HB3 LYS+ 60 3.39 10 0.13 0.50 +++*++ + + + + # peak 2021 # SUP 3.00 Upper HB VAL 87 - HB2 SER 88 4.74 16 0.28 0.73 +++++++ ++* ++++ ++ # peak 2031 # SUP 2.61 Upper HA ASN 89 - HB3 PRO 104 4.26 19 0.68 1.62 +++ ++++++++++++++*+ # peak 2066 # SUP 4.77 Upper HN ASN 89 - HB3 GLN 102 4.70 11 0.16 0.53 +*+++ + + ++ ++ # peak 2173 # SUP 1.20 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 20 0.64 0.69 ++++++++++++++*+++++ # peak 2222 # SUP 1.94 Upper HB3 GLU- 45 - HB2 GLU- 50 4.15 8 0.09 0.38 + + +* +++ + # peak 2325 # SUP 2.34 Upper HG13 ILE 19 - HA ILE 68 5.46 7 0.10 0.75 ++++ * ++ # peak 2485 # SUP 1.45 Upper HG13 ILE 19 - HG13 ILE 68 3.84 9 0.12 0.45 + + +*+ + + ++ # peak 2498 # SUP 1.50 Upper HG LEU 74 - HB ILE 100 4.42 15 0.30 1.20 + +++ +++ ++++ ++ +* # peak 2572 # SUP 1.46 Upper QD1 LEU 17 - HA ASN 89 4.77 9 0.14 0.56 ++ ++ + + ++* # peak 2717 # SUP 2.58 Upper HA ASN 89 - QD1 LEU 90 4.47 7 0.10 0.42 ++ + * + + + # peak 2720 # SUP 4.61 Upper HB3 GLU- 75 - QG2 ILE 101 4.20 15 0.24 0.55 +++++ + ++++* ++++ # peak 3304 # SUP 3.37 Upper HA ASN 89 - QD2 LEU 90 5.50 15 0.22 0.77 *+++++ + + +++++++ # peak 3390 # SUP 4.48 Upper QD2 LEU 17 - HA ASN 89 5.50 9 0.12 0.35 + + + *+++++ # peak 3424 # SUP 2.61 Upper HG3 PRO 31 - HA ILE 68 5.50 8 0.20 0.86 + + * + + + ++ # peak 3433 # SUP 1.50 Upper QE PHE 21 - QD2 LEU 67 5.50 9 0.27 1.04 ++++ * + + + + # peak 3484 # SUP 1.38 Upper HN LEU 43 - HB ILE 68 5.50 8 0.19 1.11 + + +* ++ + + # peak 3695 # SUP 3.61 Upper HG13 ILE 19 - QD1 ILE 68 3.90 10 0.17 0.61 + +++ + + +++ * # peak 3796 # SUP 1.50 Upper HB2 PHE 34 - QD1 LEU 43 5.50 6 0.10 0.59 + + + + *+ # peak 3831 # SUP 1.50 Upper HB3 LYS+ 72 - QG2 VAL 94 4.15 8 0.32 1.21 + +++ + +* + # peak 3852 # SUP 4.28 Upper QD PHE 21 - HG12 ILE 29 4.26 6 0.07 0.34 + ++ + + * # peak 303 # SUP 3.11 Upper QD2 LEU 74 - QD TYR 83 5.50 9 0.16 0.65 + + + ++ *+ ++ # peak 553 # SUP 2.00 Upper QG2 ILE 19 - QE PHE 34 5.43 12 0.16 0.52 + ++ *++++ ++++ # peak 561 # SUP 0.75 Upper HA ASN 89 - HN GLN 102 5.29 16 0.36 1.18 ++ +++ +++++++*++ + # peak 45 # SUP 3.98 Upper HB3 GLU- 75 - HN ILE 101 4.69 9 0.27 0.91 * ++ + +++ ++ # peak 51 # SUP 2.05 Upper HN MET 97 - HA HIS+ 98 4.68 20 0.48 0.72 ++++++++++*+++++++++ # peak 71 # SUP 1.57 Upper HN LYS+ 20 - HN MET 97 5.43 6 0.07 0.31 +*+ + ++ # peak 73 # SUP 1.45 Upper HA VAL 73 - HN THR 95 4.63 17 0.70 1.13 +++++++++ * ++++ +++ # peak 97 # SUP 3.48 Upper HN LYS+ 20 - HA MET 97 4.32 6 0.14 0.85 + + + ++ * # peak 128 # SUP 1.18 Upper HN TRP 51 - HD2 PRO 52 4.15 17 0.30 0.52 + ++++*+++++ +++ +++ # peak 170 # SUP 3.05 Upper HN GLU- 18 - HB VAL 94 4.97 10 0.17 0.96 +++ ++ + + * + + # peak 200 # SUP 0.67 Upper HN LEU 17 - HA ASN 89 4.34 10 0.14 0.55 + ++ ++ *+++ + # peak 207 # SUP 4.41 Upper HN ALA 42 - HG LEU 43 3.90 9 0.14 0.70 ++ + +++++* # peak 233 # SUP 0.81 Upper HA VAL 73 - HN ALA 93 4.46 20 0.47 1.12 ++++++++++*+++++++++ # peak 291 # SUP 2.37 Upper HB3 ARG+ 53 - HN LYS+ 55 4.31 13 0.22 0.69 ++ +++ ++ +*+++ + # peak 413 # SUP 1.71 Upper HN LYS+ 72 - HN THR 95 4.86 10 0.15 0.51 + + ++ *+++ + + # peak 447 # SUP 1.27 Upper QB ALA 91 - HN VAL 94 4.63 13 0.21 1.33 ++ ++++++ * +++ + # peak 506 # SUP 0.75 Upper HA VAL 73 - HN VAL 94 3.59 8 0.40 1.27 + + * + +++ + # peak 507 # SUP 6.20 Upper HB VAL 73 - HN VAL 94 4.34 8 0.37 1.49 + + + + +*+ + # peak 510 # SUP 2.42 Upper HB3 LYS+ 72 - HN VAL 94 4.48 7 0.08 0.35 + + *+ + + + # peak 518 # SUP 3.21 Upper HN ASN 89 - QB ALA 103 4.73 7 0.17 0.97 + + ++ + +* # peak 612 # SUP 1.27 Upper HN LYS+ 81 - HG3 ARG+ 84 4.83 8 0.11 0.41 +++ + + *+ + # peak 707 # SUP 1.50 Upper HN GLU- 45 - HB3 LEU 67 5.10 18 0.34 0.90 ++++ +*++++++++++ ++ # peak 752 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.84 12 0.14 0.43 ++ ++++++ +*++ # peak 817 # SUP 1.05 Upper HN GLU- 64 - HG2 GLU- 64 4.22 6 0.06 0.25 * + + + + + # peak 888 # SUP 3.25 Upper HN ASP- 82 - HG3 ARG+ 84 4.64 8 0.08 0.25 ++ ++ + + + * # peak 907 # SUP 2.31 Upper HB2 PRO 59 - HN THR 61 4.74 9 0.12 0.36 + ++ + *++ + + # peak 1037 # SUP 3.04 Upper HN GLY 71 - QG2 VAL 94 4.61 12 0.23 1.03 +++++++ +++ *+ # peak 1074 # SUP 1.08 Upper HE1 TRP 51 - HB3 ARG+ 53 4.99 8 0.07 0.28 + + + *+ + ++ # peak 1117 # SUP 1.14 Upper HE1 TRP 51 - HG3 LYS+ 55 5.50 9 0.13 0.41 ++ + ++++* + # peak 1118 # SUP 1.08 Upper HN LYS+ 20 - HA2 GLY 30 5.15 13 0.18 0.56 ++++++ + + + *+++ # peak 1163 # SUP 1.72 Upper HN VAL 47 - HA ILE 48 5.27 6 0.05 0.20 ++ ++ + * # peak 1170 # SUP 4.25 Angle PSI ILE 19 124.00 144.00 7 3.67 10.75 +++* + + + Angle PHI LYS+ 20 204.00 242.00 7 3.47 11.66 + ++ + *+ + Angle PSI LYS+ 20 128.00 162.00 6 3.60 13.05 +++ + *+ Angle PSI PRO 31 128.00 150.00 6 2.99 13.15 ++ * + + + Angle PSI LYS+ 32 137.00 157.00 16 8.14 17.51 ++++ ++*+++++ ++++ Angle PHI ALA 33 246.00 278.00 16 8.75 17.37 ++++ + ++++*++ ++++ Angle PSI ALA 33 120.00 148.00 10 5.65 12.66 +++ * +++ +++ Angle PSI LEU 43 314.00 338.00 8 5.33 24.00 +++ + ++ *+ Angle PHI GLU- 45 283.00 303.00 9 5.23 20.04 +++++ * + + + Angle PHI VAL 47 286.00 306.00 6 4.45 36.46 ++ + ++ * Angle PSI VAL 47 304.00 324.00 7 6.29 30.34 + + + ++* + Angle PHI ILE 48 291.00 311.00 8 5.26 19.17 + + + * + ++ + Angle PSI ARG+ 53 314.00 334.00 12 5.82 12.61 + ++ + ++++ * ++ + Angle PHI GLU- 54 256.00 286.00 6 4.12 9.17 + + + + * + Angle PSI LEU 67 135.00 155.00 17 8.60 23.50 ++++ +*+ ++++ ++++++ Angle PHI ILE 68 227.00 253.00 14 8.82 25.00 + +*+++++++++ + + Angle PSI LYS+ 72 116.00 150.00 12 7.51 22.53 ++++ +++++ ++ * Angle PHI VAL 73 244.00 278.00 10 5.91 19.30 + +++ + *+++ + Angle PSI VAL 73 107.00 137.00 12 5.86 18.85 + + *++ +++ ++ ++ Angle PHI LEU 90 254.00 298.00 8 4.37 16.56 + + + + + + + * Angle PSI GLY 92 349.00 11.00 15 9.79 17.55 +++++ + ++ +++ +*+ + Angle PHI ALA 93 251.00 297.00 19 15.66 22.57 ++++++++++ +++++++*+ Angle PSI ALA 93 109.00 151.00 20 19.24 32.73 +++++++++*++++++++++ Angle PHI VAL 94 245.00 279.00 12 10.37 22.07 ++*++ + + + ++ + + Angle PSI VAL 94 119.00 147.00 20 16.36 33.98 ++++++++++*+++++++++ Angle PHI THR 95 219.00 273.00 9 5.72 19.29 ++ + + * ++ + + Angle PSI THR 95 113.00 139.00 16 11.87 19.43 +++++++++ + + *+ +++ Angle PHI THR 96 246.00 294.00 19 12.78 19.90 +++++++++++++ +*++++ Angle PSI THR 96 116.00 146.00 19 15.09 28.89 ++++++++++ ++++++++* Angle PHI MET 97 248.00 292.00 20 18.24 26.91 +++++*++++++++++++++ Angle PSI MET 97 120.00 166.00 19 16.21 35.30 ++++++++++*++++++++ Angle PHI HIS+ 98 248.00 288.00 19 11.98 25.87 ++++++++++*++++ ++++ Angle PSI HIS+ 98 121.00 149.00 19 16.39 26.44 +++++++ +++++++++++* Angle PHI VAL 99 242.00 268.00 20 16.88 24.92 ++++++++++++++++*+++ Angle PSI VAL 99 121.00 143.00 15 10.07 24.37 +++++++++ +++ ++* Angle PHI ILE 100 227.00 273.00 16 8.58 14.99 ++++++++* + +++ +++ Angle PSI ILE 100 113.00 143.00 11 8.56 24.40 + ++*+++++++ Angle PHI ILE 101 252.00 274.00 11 7.18 16.67 + + ++*+++ ++ + Angle PHI GLN 102 231.00 287.00 6 3.55 12.45 * + + +++ Angle PSI GLN 102 122.00 152.00 10 5.26 12.96 +*++ + + ++ + + 78 violated distance constraints. 40 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.19 +/- 1.21 A (3.67..7.33 A) Average heavy atom RMSD to mean : 5.85 +/- 1.28 A (4.16..8.15 A)