Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 89.82 56 121.7 1.50 54 46.1 0.50 33 397.6 24.64 2 90.49 50 121.1 1.78 54 45.6 0.63 27 356.3 22.04 3 92.32 52 121.5 1.87 54 50.8 0.50 27 380.4 22.70 4 92.77 53 127.9 1.93 52 46.1 0.65 35 380.6 25.42 5 94.82 52 119.4 1.75 60 49.4 0.47 23 324.7 23.33 6 95.01 56 125.4 1.55 63 47.6 0.45 29 384.4 24.31 7 95.27 52 125.2 2.02 65 53.9 0.57 24 350.5 20.65 8 97.15 58 127.0 1.76 64 49.3 0.63 30 346.0 19.89 9 97.17 56 124.8 1.91 62 48.1 0.54 21 310.5 23.17 10 97.62 59 128.3 1.61 57 48.3 0.66 26 369.8 27.68 11 98.72 59 130.3 1.58 68 49.8 0.53 24 300.4 27.15 12 99.43 54 128.1 1.81 60 49.5 0.54 31 397.4 28.15 13 99.74 62 127.3 2.19 58 50.8 0.56 23 340.5 25.64 14 100.37 57 127.5 1.62 66 49.0 0.56 26 346.4 21.91 15 100.58 54 127.1 1.81 66 53.3 0.86 32 392.7 23.18 16 100.82 55 127.1 1.73 58 49.6 0.58 30 374.3 33.92 17 100.83 60 128.5 1.78 73 51.2 0.61 33 394.2 23.23 18 100.92 62 130.2 1.66 57 47.0 0.62 22 321.8 28.29 19 100.94 64 130.8 2.10 65 52.8 0.48 23 328.7 24.35 20 100.95 59 131.7 1.55 59 49.6 0.67 24 340.6 25.46 Ave 97.29 57 126.5 1.77 61 49.4 0.58 27 356.9 24.76 +/- 3.61 4 3.3 0.18 5 2.3 0.09 4 29.6 3.11 Min 89.82 50 119.4 1.50 52 45.6 0.45 21 300.4 19.89 Max 100.95 64 131.7 2.19 73 53.9 0.86 35 397.6 33.92 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 HG3 GLN 56 - HN LEU 57 4.08 14 0.69 1.27 + + *+ + +++++++++ # peak 108 # SUP 7.79 Upper HG3 PRO 23 - HN ALA 24 4.29 20 0.76 1.11 +++++++++++++*++++++ # peak 135 # SUP 5.29 Upper HB2 LEU 35 - HN LEU 61 3.80 18 0.97 1.51 +++++++ +++ ++++*+++ # peak 159 # SUP 0.46 HB2 LEU 50 - HN LEU 61 # SUP 1.18 HG LEU 35 - HN LEU 61 # SUP 0.02 HG2 LYS+ 32 - HN LEU 61 # SUP 0.02 HB3 LYS+ 58 - HN LEU 61 # SUP 0.15 Upper HN ILE 48 - HB3 GLN 49 3.87 14 0.69 1.16 ++ +*++ ++++++ + + # peak 205 # SUP 6.20 HG2 ARG+ 47 - HN ILE 48 # SUP 7.15 Upper HG3 LYS+ 34 - HN GLU- 36 5.46 6 0.41 0.90 * + + + ++ # peak 362 # SUP 2.86 HN GLU- 36 - HG LEU 61 # SUP 0.75 Upper HN TYR 77 - HG13 ILE 79 4.59 20 0.86 1.17 ++++++++++++*+++++++ # peak 462 # SUP 2.81 QG2 THR 10 - HN TYR 77 # SUP 1.11 Upper HN LYS+ 66 - HB3 SER 67 4.87 18 0.78 1.01 ++ ++*+++++++++ ++++ # peak 660 # SUP 3.41 HN LYS+ 66 - HA LEU 68 # SUP 0.56 Upper HG LEU 50 - HN ASP- 52 5.50 20 1.07 1.42 +*++++++++++++++++++ # peak 677 # SUP 3.22 QG2 THR 10 - HN ASP- 52 # SUP 2.28 HN ASP- 52 - HG13 ILE 79 # SUP 2.01 Upper HB THR 42 - HN SER 45 4.41 12 0.59 0.81 ++++ ++++*+ + + # peak 1011 # SUP 1.94 Upper HB2 LEU 37 - HN THR 41 4.28 12 0.75 1.21 ++ ++ + ++++++* # peak 1100 # SUP 5.58 HG LEU 37 - HN THR 41 # SUP 2.86 Upper HN GLY 53 - QE TYR 77 3.96 6 0.46 1.27 + + ++ *+ # peak 1310 # SUP 5.63 Upper HB2 LYS+ 69 - HN LEU 71 3.50 20 1.03 1.24 ++++++++++++++++*+++ # peak 1445 # SUP 4.18 HB2 LYS+ 58 - HN LEU 71 # SUP 0.68 Upper HB3 LYS+ 58 - HN LEU 71 3.73 9 0.57 0.78 + + *+ ++++ + # peak 1449 # SUP 2.35 HN GLU- 8 - QG2 THR 10 # SUP 1.15 Upper HN LEU 61 - HA THR 62 5.35 20 0.84 0.95 +++++++++++++++*++++ # peak 1619 # SUP 4.14 Upper QD TYR 5 - HN GLY 72 5.50 9 0.47 0.89 + + + + + +++* # peak 1639 # SUP 2.73 QD PHE 51 - HN GLY 72 # SUP 0.25 Upper HN LYS+ 21 - QD1 LEU 31 5.50 8 0.52 0.79 +* + + +++ + # peak 1731 # SUP 2.68 Upper QB ALA 24 - HN SER 27 5.50 20 1.46 2.10 ++++++++++++++++++*+ # peak 1735 # SUP 1.76 HN SER 27 - QD1 LEU 35 # SUP 0.61 Upper HB2 LYS+ 33 - HN LEU 35 3.97 18 0.76 0.99 ++++*++++++++ +++++ # peak 1758 # SUP 3.45 HN LEU 35 - HB3 GLU- 36 # SUP 6.79 Upper HN VAL 43 - HB3 ASP- 44 5.50 6 0.27 0.67 + + +* ++ # peak 1778 # SUP 3.99 Upper HN ASP- 52 - QD1 LEU 57 5.50 10 0.58 1.19 + +++* + + ++ + # peak 1816 # SUP 5.57 HN ASP- 52 - QD1 ILE 79 # SUP 2.04 Upper HA ILE 79 - HB ILE 79 2.40 10 0.57 0.61 ++ + *++ + + + + # peak 96 # SUP 6.67 HG3 GLN 49 - HA ILE 79 # SUP 1.39 Upper HA VAL 4 - QB ALA 24 3.18 7 0.54 0.82 + + + * ++ + # peak 258 # SUP 4.67 HA VAL 4 - QD1 LEU 31 # SUP 0.48 Upper HB2 LEU 31 - HG LEU 50 3.43 12 0.62 1.16 * ++++ + ++++++ # peak 426 # SUP 1.50 HG3 GLN 49 - HG LEU 50 # SUP 5.12 Upper QD1 LEU 50 - HB3 LEU 68 3.00 9 0.49 1.25 + + + *+ + +++ # peak 608 # SUP 2.74 Upper QD1 LEU 50 - QD2 LEU 68 2.54 9 0.61 1.03 + + +*++ + + + # peak 609 # SUP 2.65 Upper QD2 LEU 7 - QD1 LEU 50 2.40 8 0.47 1.01 ++ + +*+ + + # peak 659 # SUP 2.44 QD2 LEU 28 - QD1 LEU 50 # SUP 0.11 Upper HB3 LEU 7 - QD1 LEU 50 2.97 16 0.77 1.35 + +++++ +++++ + ++*+ # peak 661 # SUP 4.83 HG LEU 28 - QD1 LEU 50 # SUP 0.32 Upper HG LEU 31 - HB3 LEU 50 3.21 10 0.46 0.81 + + + ++++ + * + # peak 667 # SUP 1.89 Upper HG LEU 31 - HA LEU 50 3.22 20 1.44 1.77 ++++++++++++++++*+++ # peak 669 # SUP 2.02 HA TYR 22 - HG LEU 31 # SUP 2.00 Upper HB2 TYR 5 - QD1 LEU 50 4.09 14 0.64 0.86 ++++*+ + ++ +++ ++ # peak 1212 # SUP 2.64 HB2 ASP- 6 - QD1 LEU 50 # SUP 2.32 Upper QE TYR 5 - QD1 LEU 50 4.48 20 0.77 1.11 ++++++++++++++*+++++ # peak 1242 # SUP 1.80 Upper HN GLU- 8 - QD1 LEU 50 4.54 9 0.56 0.88 + + ++ + * + ++ # peak 1243 # SUP 2.68 QD1 LEU 50 - HN LEU 71 # SUP 1.19 Upper HG12 ILE 9 - HN ILE 79 3.98 16 0.66 0.93 ++ ++ ++ +++++*++++ # peak 1260 # SUP 2.67 Upper HA LYS+ 21 - QD1 LEU 31 4.29 20 1.20 1.43 +++++++++++++++*++++ # peak 1443 # SUP 2.64 Upper HA TYR 22 - HG3 PRO 23 4.12 6 0.51 0.73 + + +*+ + # peak 1490 # SUP 6.07 Upper HB2 TYR 22 - HG LEU 35 4.54 20 1.00 1.41 +++++++++++++*++++++ # peak 1493 # SUP 1.84 HB2 TYR 22 - HB2 LEU 50 # SUP 2.27 HB2 TYR 22 - HB2 LEU 35 # SUP 2.19 Upper HB3 TYR 22 - HG LEU 35 4.68 15 0.81 1.62 ++ + +++ ++++*++ + + # peak 1494 # SUP 2.76 HB3 TYR 22 - HB2 LEU 50 # SUP 2.13 HB3 TYR 22 - HB2 LEU 35 # SUP 2.20 Upper HG3 PRO 23 - HA ALA 24 4.17 17 0.82 1.05 ++ ++ +++*++++++++ + # peak 1497 # SUP 4.19 HG3 PRO 23 - HA2 GLY 25 # SUP 2.23 Upper HG2 PRO 23 - QD1 LEU 31 4.54 16 0.79 1.28 + +++++ + + +++++*++ # peak 1500 # SUP 1.89 HG2 PRO 23 - QB ALA 24 # SUP 2.92 Upper HA LYS+ 32 - HG3 LYS+ 32 3.57 6 0.54 0.68 + +++ * + # peak 1674 # SUP 5.75 Upper HA LYS+ 33 - HD3 LYS+ 34 3.76 8 0.58 1.04 + + + ++++ * # peak 1732 # SUP 4.24 HD3 LYS+ 34 - HA VAL 38 # SUP 0.02 Upper HB2 LYS+ 34 - HN LEU 35 3.72 6 0.33 0.74 ++ + * ++ # peak 1764 # SUP 7.61 Upper HN LYS+ 34 - HG2 LYS+ 34 3.88 6 0.36 0.69 + + + * ++ # peak 1765 # SUP 9.22 Upper HB3 GLU- 36 - HA LEU 37 3.31 20 1.01 1.21 +++++++++++++++++++* # peak 1815 # SUP 6.47 Upper HB2 GLU- 36 - HA LEU 37 4.46 19 1.07 1.12 +*+++++ ++++++++++++ # peak 1816 # SUP 6.15 Upper HB3 GLU- 36 - HN VAL 39 3.85 20 1.04 1.40 +++++++*++++++++++++ # peak 1832 # SUP 5.56 Upper HB2 ASP- 44 - HB2 MET 46 3.32 20 1.04 1.61 ++++++++++++++*+++++ # peak 1954 # SUP 2.46 HB3 GLU- 36 - HB2 ASP- 44 # SUP 0.44 Upper HA MET 46 - HN VAL 82 3.48 20 0.89 1.20 ++++*+++++++++++++++ # peak 1996 # SUP 2.70 Upper QD TYR 22 - HG LEU 31 3.23 14 0.76 1.48 + +++++ ++ *++ +++ # peak 2122 # SUP 2.00 Upper HA ASP- 30 - HG LEU 31 4.83 20 1.21 2.19 ++++++++++++*+++++++ # peak 2134 # SUP 0.47 HG LEU 31 - HA1 GLY 59 # SUP 0.02 Upper HG2 MET 26 - HG LEU 31 4.38 9 0.63 1.43 + + * +++ ++ + # peak 2137 # SUP 0.82 HG LEU 31 - HE3 LYS+ 32 # SUP 2.10 Upper HA PHE 51 - QE TYR 77 4.32 6 0.50 1.20 + ++ * + + # peak 2149 # SUP 1.49 HA PHE 51 - HE22 GLN 56 # SUP 1.05 Upper HN LEU 50 - QD LYS+ 58 5.02 15 0.80 1.21 +++++ + *+++ ++ +++ # peak 2272 # SUP 2.43 Upper HG LEU 57 - HA1 GLY 59 4.72 6 0.46 1.40 + *+ + ++ # peak 2297 # SUP 5.55 Upper HB2 LYS+ 66 - QD LYS+ 69 3.52 10 0.61 0.89 * + + ++ + ++ + + # peak 2384 # SUP 3.99 HB2 LYS+ 66 - HB3 LYS+ 69 # SUP 1.38 Upper HN THR 62 - QD2 LEU 71 4.42 20 0.86 1.17 +++*++++++++++++++++ # peak 2441 # SUP 1.80 Upper HB3 LYS+ 58 - QD2 LEU 71 3.08 12 0.68 1.37 +++ + + ++ ++ + +* # peak 2450 # SUP 1.32 QD LYS+ 66 - QD2 LEU 71 # SUP 2.61 QD LYS+ 69 - QD2 LEU 71 # SUP 3.10 QD LYS+ 58 - QD2 LEU 71 # SUP 1.18 Upper HG LEU 57 - HA LYS+ 58 4.75 6 0.21 0.78 * ++ + ++ # peak 2510 # SUP 9.44 HA GLN 56 - HG LEU 57 # SUP 7.13 Upper HG13 ILE 9 - HB2 ASN 12 4.25 15 1.02 1.64 + + *++++ ++++++++ # peak 2556 # SUP 0.75 HA VAL 73 - HG12 ILE 79 # SUP 0.11 HA VAL 73 - HG2 ARG+ 78 # SUP 0.47 Upper HG3 ARG+ 78 - QG2 ILE 79 4.08 11 0.63 0.80 + * ++++ ++ + ++ # peak 2557 # SUP 3.88 QG2 ILE 9 - HG3 ARG+ 78 # SUP 0.68 QD1 ILE 9 - HG3 ARG+ 78 # SUP 0.67 QD2 LEU 7 - HG3 ARG+ 78 # SUP 1.12 Upper HB2 ASP- 52 - QD TYR 77 4.09 9 0.52 1.16 * + ++ +++ + + # peak 176 # SUP 3.53 HE2 LYS+ 58 - QD TYR 77 # SUP 0.75 Upper QD TYR 77 - HG13 ILE 79 3.30 15 0.80 1.23 +++ *+++++ +++++ + # peak 178 # SUP 2.81 HG LEU 50 - QD TYR 77 # SUP 1.81 QG2 THR 10 - QD TYR 77 # SUP 1.44 Upper HB3 PHE 51 - QE TYR 77 4.26 17 1.04 1.78 ++++ +++++++ +++*+ + # peak 187 # SUP 3.37 Upper QD PHE 91 - HA LYS+ 92 5.24 7 0.49 0.69 ++ + + + *+ # peak 234 # SUP 1.62 QD PHE 91 - HA LYS+ 99 # SUP 0.39 Angle PSI TYR 5 112.00 140.00 13 6.36 14.04 ++ + +++ +*++++ + Angle PSI ASP- 6 116.00 142.00 16 7.34 14.81 +++++++ ++ ++++++ * Angle PSI LEU 7 129.00 155.00 17 7.30 12.36 +++ ++++++++*++++ + Angle PHI GLU- 8 213.00 249.00 11 4.57 8.03 *+ + + + +++ +++ Angle PSI PRO 17 117.00 149.00 10 4.77 8.69 * + + ++ +++ ++ Angle PHI GLU- 19 246.00 282.00 6 3.59 7.74 ++ ++ *+ Angle PHI LYS+ 21 245.00 265.00 12 6.09 11.50 ++ + ++* ++++ ++ Angle PSI PRO 23 116.00 148.00 8 3.87 8.57 + ++ + + * + + Angle PHI SER 27 226.00 276.00 14 11.93 27.68 + ++ ++ * +++ +++++ Angle PHI LEU 28 287.00 307.00 13 5.50 8.56 + +++* + ++++ + ++ Angle PHI ASP- 30 284.00 304.00 16 7.96 15.95 ++++ *+++++++++ + + Angle PHI LYS+ 32 284.90 304.90 6 3.04 11.38 + * ++ + + Angle PSI LYS+ 32 308.50 328.50 14 5.96 11.84 +* + +++ + +++++++ Angle PHI LEU 35 283.00 303.00 8 3.44 10.02 + ++ + *++ + Angle PSI GLU- 36 308.00 328.00 16 5.75 8.89 + ++++++ ++*++++++ Angle PSI VAL 43 313.00 347.00 20 17.52 20.40 ++++++++++++*+++++++ Angle PHI ASP- 44 263.00 299.00 20 16.16 25.46 +++++++++++++++++++* Angle PSI GLN 49 140.00 160.00 20 13.48 22.18 ++++++++++++++++++*+ Angle PHI LEU 50 223.00 251.00 13 6.49 17.64 + ++ *+++ + ++ +++ Angle PSI LEU 50 110.00 132.00 17 8.37 14.87 +++*+ ++++++ ++++++ Angle PHI PHE 51 233.00 267.00 10 6.17 16.92 * + ++ + +++ ++ Angle PSI PHE 51 123.00 169.00 9 6.21 18.24 *++ + + +++ + Angle PHI LYS+ 58 256.00 276.00 8 5.03 17.65 ++ ++ +++* Angle PSI GLU- 60 116.00 148.00 10 4.99 11.49 ++ +++ + +*+ + Angle PHI THR 62 83.00 103.00 20 23.75 33.92 +++++++++++++++*++++ Angle PSI THR 62 358.00 18.00 9 4.10 8.09 + * + ++++ + + Angle PHI SER 67 226.00 284.00 8 4.98 13.22 + ++ + +* + + Angle PHI LEU 68 289.00 309.00 10 4.66 9.38 ++ ++ + + + * + + Angle PHI ASP- 70 282.00 302.00 12 7.39 17.75 + + +++++ + ++ * + Angle PSI LEU 71 347.00 19.00 11 8.96 25.08 + + +++ ++ *++ + Angle PSI TYR 77 118.00 156.00 13 7.29 22.04 ++ + + + +++*++ ++ Angle PSI ARG+ 78 122.00 154.00 14 9.87 20.25 ++ + ++ *+++ ++++ + Angle PHI ILE 79 234.00 258.00 6 2.95 12.20 + + * + + + Angle PSI ILE 79 115.00 135.00 10 5.14 9.53 +*++ ++ + + ++ Angle PHI ALA 81 234.00 262.00 20 14.77 22.75 +++++*++++++++++++++ Angle PSI ASP- 83 112.00 140.00 7 5.35 17.89 + ++ + +* + Angle PSI ASN 88 124.00 160.00 10 4.92 9.88 + +++++ + +* + 64 violated distance constraints. 37 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 1.74 +/- 1.02 A (0.95..4.69 A) Average heavy atom RMSD to mean : 2.13 +/- 1.00 A (1.44..5.08 A)