Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 82.27 50 128.3 1.40 53 42.6 0.50 24 327.7 17.35 2 83.69 44 120.6 2.01 44 39.9 0.62 23 312.5 18.07 3 83.80 41 123.3 1.76 39 40.6 0.58 29 324.0 17.66 4 83.83 50 122.7 1.78 51 41.4 0.55 27 329.2 14.92 5 84.16 49 125.9 1.57 41 39.8 0.53 26 382.8 23.45 6 84.43 50 127.4 1.42 39 38.8 0.47 29 352.5 21.47 7 84.98 43 120.5 1.66 46 40.2 0.64 26 327.4 17.57 8 85.30 51 131.4 1.26 65 44.2 0.55 29 338.1 20.51 9 86.35 52 127.0 1.66 46 40.5 0.52 24 311.5 16.38 10 86.83 52 130.0 1.66 49 42.5 0.63 31 344.6 19.94 11 86.85 51 127.3 1.52 45 40.2 0.68 25 312.7 21.34 12 87.02 52 125.8 1.75 51 44.1 0.57 26 303.2 15.71 13 87.94 52 134.7 1.47 56 43.1 0.53 31 386.2 20.36 14 88.83 51 133.8 2.36 51 42.5 0.49 21 270.1 15.70 15 89.43 52 128.4 1.90 42 40.0 0.65 21 280.8 17.23 16 89.90 56 131.7 1.22 56 47.2 0.54 27 342.2 18.80 17 89.99 52 128.2 1.97 56 41.6 0.50 34 353.1 16.14 18 90.98 53 133.9 1.64 65 45.8 0.55 24 346.9 23.95 19 91.33 57 134.4 1.73 49 42.1 0.52 17 255.3 15.57 20 91.45 52 133.2 2.31 47 43.0 0.59 26 310.4 18.10 Ave 86.97 51 128.4 1.70 50 42.0 0.56 26 325.5 18.51 +/- 2.81 4 4.4 0.29 7 2.1 0.06 4 32.4 2.58 Min 82.27 41 120.5 1.22 39 38.8 0.47 17 255.3 14.92 Max 91.45 57 134.7 2.36 65 47.2 0.68 34 386.2 23.95 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 QG2 THR 10 - HN ARG+ 47 5.04 12 1.08 2.36 +++ + + ++ *+ + ++ # peak 98 # SUP 4.41 Upper HG3 GLN 56 - HN LEU 57 4.05 18 0.65 0.85 +*+++++++++++ +++++ # peak 108 # SUP 7.95 Upper HG3 PRO 23 - HN ALA 24 4.26 20 0.83 1.08 ++*+++++++++++++++++ # peak 135 # SUP 5.30 Upper HG3 LYS+ 34 - HN GLU- 36 5.41 8 0.49 0.74 + ++ ++* + + # peak 362 # SUP 2.88 Upper HG LEU 50 - HN TYR 77 4.56 14 0.67 0.89 ++++ +*+++ + + +++ # peak 462 # SUP 3.00 HN TYR 77 - HG13 ILE 79 # SUP 0.66 HB3 LYS+ 58 - HN TYR 77 # SUP 0.66 Upper QG2 THR 10 - HN MET 18 4.34 9 0.63 1.13 + ++ + + + * ++ # peak 491 # SUP 6.63 Upper HA THR 10 - HN MET 18 4.71 8 0.37 0.97 + *+ + + + + + # peak 495 # SUP 2.64 HA ASN 12 - HN MET 18 # SUP 0.24 Upper HN ASP- 54 - HA ASP- 55 3.56 20 0.81 0.95 ++++++++++++++*+++++ # peak 573 # SUP 4.21 Upper HG3 LYS+ 66 - HN LYS+ 69 4.10 19 0.77 1.18 +++++++*++++++++ +++ # peak 760 # SUP 4.38 QB ALA 65 - HN LYS+ 69 # SUP 0.23 HN LYS+ 69 - HB2 ARG+ 74 # SUP 0.43 Upper HN LYS+ 33 - QG1 VAL 43 3.90 8 0.44 0.72 * + ++ + ++ + # peak 846 # SUP 1.11 QG2 THR 10 - HN LYS+ 33 # SUP 1.05 Upper HN LYS+ 33 - HB3 LYS+ 34 4.10 11 0.68 0.95 ++ * ++ +++++ + # peak 852 # SUP 4.87 Upper HN SER 45 - HG3 MET 46 4.69 6 0.50 1.47 * + ++ ++ # peak 1008 # SUP 5.12 Upper HB THR 41 - HN THR 42 3.56 8 0.53 0.83 + + + +* ++ + # peak 1247 # SUP 3.83 HA VAL 39 - HN THR 42 # SUP 2.28 Upper HB THR 10 - HN THR 11 3.14 19 0.92 1.14 +++++++++++++ ++++*+ # peak 1260 # SUP 4.03 Upper HB2 LYS+ 69 - HN LEU 71 3.48 20 1.11 1.28 +++++++++*++++++++++ # peak 1445 # SUP 3.93 HN GLU- 8 - HG3 PRO 17 # SUP 0.45 Upper HN GLU- 8 - QG2 THR 11 4.86 20 0.89 1.31 ++++++++++++++++*+++ # peak 1452 # SUP 0.59 HN GLU- 8 - QB ALA 81 # SUP 0.61 HN GLU- 8 - QG2 THR 10 # SUP 1.16 HN GLU- 8 - HG3 LYS+ 20 # SUP 0.84 Upper HN THR 41 - HN ASP- 44 5.33 19 0.95 1.30 ++++ +++*+++++++++++ # peak 1593 # SUP 2.70 HN LEU 35 - HN THR 41 # SUP 2.09 Upper HN ASN 12 - HB3 ASP- 83 5.50 7 0.42 0.97 + ++ + + + * # peak 1699 # SUP 2.78 Upper HB2 LYS+ 33 - HN LEU 35 3.94 6 0.55 0.75 + + ++ + * # peak 1758 # SUP 3.68 HN LEU 35 - HB3 GLU- 36 # SUP 6.46 Upper HN LEU 35 - HG2 GLU- 36 5.33 7 0.59 0.89 + +* + + + + # peak 1759 # SUP 6.29 Upper HN ASP- 52 - QD1 LEU 57 5.50 14 0.80 1.15 ++ ++++ ++* +++ ++ # peak 1816 # SUP 6.75 HN ASP- 52 - QD1 ILE 79 # SUP 1.09 HN ASP- 52 - QG2 VAL 73 # SUP 0.34 Upper HB3 LYS+ 66 - HN LEU 68 5.43 15 0.67 0.99 ++ ++ +++ *+ ++++++ # peak 1845 # SUP 2.35 QB GLU- 3 - HN LEU 68 # SUP 0.02 Upper HA LEU 37 - QD1 LEU 37 3.47 16 0.57 0.64 ++++++ ++++++++* + # peak 499 # SUP 6.32 Upper HA LEU 37 - QD2 LEU 37 2.80 10 0.50 0.80 + +++ +* + + + + # peak 502 # SUP 6.58 Upper HG LEU 68 - HB2 LYS+ 69 4.53 15 0.93 1.50 +++++ + + +++++*++ # peak 1133 # SUP 3.47 HG2 LYS+ 32 - HG LEU 68 # SUP 0.26 HB2 LEU 50 - HG LEU 68 # SUP 0.02 QB LYS+ 32 - HG LEU 68 # SUP 0.02 Upper QG2 THR 10 - HB THR 11 3.51 8 0.44 1.12 + *+ + + + + + # peak 1276 # SUP 6.00 HB THR 11 - QG1 VAL 39 # SUP 0.84 Upper QG2 THR 11 - HN THR 14 3.76 7 0.30 0.82 + + * + + + + # peak 1289 # SUP 5.45 QG2 THR 11 - HN VAL 38 # SUP 1.58 Upper QG2 THR 11 - HN ASN 12 3.66 11 0.45 0.82 +++ * + ++ + + ++ # peak 1292 # SUP 6.30 Upper HB2 ASN 12 - QG1 VAL 82 3.94 6 0.36 1.14 + * + + ++ # peak 1296 # SUP 4.14 QG2 THR 10 - HB2 ASN 12 # SUP 4.15 Upper QG2 THR 10 - QB ALA 13 3.00 12 0.83 1.97 +++ + + ++ ++ * ++ # peak 1308 # SUP 6.09 QB ALA 13 - QG2 VAL 38 # SUP 0.18 Upper HA ARG+ 47 - QD1 LEU 61 3.64 18 1.02 1.29 +*+++++++ ++++++ +++ # peak 1374 # SUP 1.40 HA ARG+ 47 - QG2 ILE 48 # SUP 6.86 QG2 THR 10 - HA MET 18 # SUP 1.84 QG2 THR 10 - HA ARG+ 47 # SUP 2.52 HA MET 18 - QD2 LEU 35 # SUP 0.34 Upper QG2 THR 10 - HA MET 18 3.70 11 0.68 1.39 +++ * + ++ ++ ++ # peak 1375 # SUP 1.84 QG2 THR 10 - HA ARG+ 47 # SUP 2.52 HA MET 18 - QG2 VAL 38 # SUP 0.02 Upper HA TYR 22 - HG3 PRO 23 4.00 6 0.57 0.66 + * + + + + # peak 1490 # SUP 6.07 Upper QG1 VAL 4 - HG3 PRO 23 4.23 15 0.61 0.76 ++ + +++ ++* ++++++ # peak 1498 # SUP 3.47 HG3 PRO 23 - QB ALA 24 # SUP 5.46 Upper HG2 LYS+ 34 - HN LEU 35 4.94 9 0.47 0.75 + ++*+ ++ + + # peak 1766 # SUP 7.68 HN ASP- 30 - HG2 LYS+ 34 # SUP 0.91 Upper HB2 GLU- 36 - HA LEU 37 4.33 15 0.65 0.76 +++ +++++ + +++* ++ # peak 1816 # SUP 5.73 Upper HG3 GLU- 36 - HB2 LEU 37 3.52 15 0.77 1.55 ++ +++ + ++++++ +*+ # peak 1818 # SUP 4.36 Upper HB THR 11 - QG1 VAL 39 3.76 8 0.51 1.57 + *+ + + + + + # peak 1884 # SUP 0.84 QG1 VAL 39 - HA THR 41 # SUP 1.81 Upper HB THR 42 - HN VAL 43 3.41 14 0.75 1.06 + + *+++ ++++ +++ + # peak 1910 # SUP 5.87 Upper HG3 GLU- 36 - QG2 THR 41 3.74 17 0.90 1.45 + ++++++++ ++ ++*+++ # peak 1925 # SUP 0.02 QG2 THR 41 - QG GLU- 89 # SUP 0.02 Upper HN THR 41 - QG1 VAL 43 3.45 8 0.64 1.34 + +*+ + + + + # peak 1945 # SUP 2.59 HN VAL 38 - QG1 VAL 43 # SUP 1.22 Upper HN THR 41 - QG2 VAL 43 3.66 20 1.15 1.52 ++++++++++*+++++++++ # peak 1951 # SUP 3.53 HN VAL 38 - QG2 VAL 43 # SUP 1.40 Upper HB3 GLU- 36 - HB2 ASP- 44 3.22 12 1.04 2.01 *+ ++++ + + + ++ + # peak 1954 # SUP 0.45 HB2 ASP- 44 - HB2 MET 46 # SUP 2.49 HB2 ASP- 44 - QB GLU- 94 # SUP 0.02 Upper QG2 VAL 43 - HB2 SER 45 3.52 6 0.42 0.87 + ++ * + + # peak 1971 # SUP 3.61 QG2 THR 41 - HB2 SER 45 # SUP 1.52 QG2 THR 10 - HB2 SER 45 # SUP 2.20 Upper HA MET 46 - HN VAL 82 3.38 8 0.57 0.90 + +*+ + + + + # peak 1996 # SUP 2.71 Upper HG3 MET 46 - QD1 ILE 48 3.43 12 0.52 1.02 + +++ +*++ +++ + # peak 2064 # SUP 3.14 QD1 ILE 48 - HG3 GLU- 60 # SUP 1.33 Upper HG LEU 50 - HN HIS 80 4.75 20 0.80 0.99 +++*++++++++++++++++ # peak 2126 # SUP 0.02 HG LEU 50 - HN GLY 76 # SUP 0.02 HN ASP- 6 - HG LEU 50 # SUP 0.02 Upper HN LEU 50 - QD LYS+ 58 4.87 10 0.60 0.75 ++ +++ +++ +* # peak 2272 # SUP 3.38 Upper HB3 LEU 28 - HA1 GLY 64 3.94 6 0.27 0.88 + + + *+ + # peak 2343 # SUP 6.29 Upper HA LYS+ 66 - QD LYS+ 66 3.44 17 0.73 0.99 ++ +++++++*+ ++++ ++ # peak 2370 # SUP 5.62 HA ALA 65 - QD LYS+ 66 # SUP 2.34 QD LYS+ 66 - HB2 SER 67 # SUP 2.65 Upper HB3 LEU 28 - HG LEU 71 3.10 9 0.55 0.74 + ++*+ + ++ + # peak 2454 # SUP 0.75 Upper HG LEU 57 - HA GLU- 60 4.64 13 0.64 0.81 + + *++ + ++ +++++ # peak 2511 # SUP 1.02 Upper HG3 ARG+ 78 - QG2 ILE 79 3.96 7 0.57 0.71 + + + + ++ * # peak 2557 # SUP 4.35 QD2 LEU 7 - HG3 ARG+ 78 # SUP 1.88 Upper HD22 ASN 12 - QG1 VAL 82 4.04 9 0.35 0.79 + ++ + + ++ * + # peak 2645 # SUP 6.53 HN THR 14 - QG1 VAL 82 # SUP 0.74 Upper HA ASN 12 - QG1 VAL 82 4.00 19 0.92 1.21 + ++++*+++++++++++++ # peak 2646 # SUP 3.72 HA GLN 49 - QG1 VAL 82 # SUP 0.97 HA THR 10 - QG1 VAL 82 # SUP 0.23 Upper QG1 VAL 82 - HA VAL 84 3.32 13 0.65 1.04 * + ++ + + ++++++ + # peak 2658 # SUP 1.82 QG2 THR 10 - HA VAL 84 # SUP 0.98 Upper QG1 VAL 82 - HB VAL 84 3.86 9 0.57 0.88 +*+ + + ++ ++ # peak 2662 # SUP 1.82 QG2 THR 10 - HB VAL 84 # SUP 1.00 Upper QD TYR 5 - HN GLY 72 4.66 19 0.87 1.40 *++++++++++ ++++++++ # peak 62 # SUP 2.73 Upper HN ALA 13 - HE1 HIS 80 4.48 16 0.84 1.43 ++++ *+++++ ++++++ # peak 89 # SUP 2.34 HN LEU 50 - HE1 HIS 80 # SUP 0.59 Upper QD TYR 22 - HG LEU 35 3.96 20 1.05 1.44 +++++++++++*++++++++ # peak 132 # SUP 1.22 QD TYR 22 - HB2 LEU 35 # SUP 1.56 QD TYR 22 - QB LYS+ 32 # SUP 0.34 QD TYR 22 - HG2 LYS+ 32 # SUP 0.41 Upper HE21 GLN 49 - HE1 HIS 80 3.64 13 0.72 1.25 + ++++++ ++ ++* + # peak 212 # SUP 0.12 Angle PSI ASP- 6 116.00 142.00 12 6.05 12.00 +*++ ++ + ++++ + Angle PSI LEU 7 129.00 155.00 20 12.97 23.95 +++++++++++++++++*++ Angle PHI GLU- 8 213.00 249.00 9 7.51 19.30 + ++ + + + + * + Angle PHI ILE 9 234.00 264.00 15 10.73 17.57 ++++ *++ ++ ++++ ++ Angle PSI ILE 9 110.00 144.00 17 9.59 19.74 +++ ++++ +++* ++++++ Angle PHI THR 11 207.00 251.00 19 11.99 21.34 ++++++++++*++ ++++++ Angle PSI THR 11 144.00 166.00 9 6.13 20.57 + + *+ + + +++ Angle PHI GLU- 19 246.00 282.00 6 3.15 12.20 + + + + * + Angle PHI LYS+ 20 207.00 239.00 12 4.69 10.71 + + ++++ +++ + +* Angle PHI LEU 28 287.00 307.00 11 5.51 10.59 *++ +++ ++ +++ Angle PSI LEU 28 317.00 337.00 10 5.27 13.11 *+ +++++ ++ + Angle PHI ASP- 30 284.00 304.00 6 3.51 14.35 +* + ++ + Angle PHI LYS+ 33 281.00 301.00 13 6.28 14.72 +++ ++++++ *++ + Angle PHI LEU 35 283.00 303.00 13 8.62 18.80 + ++ ++ + + + *++++ Angle PSI LEU 35 309.00 331.00 14 7.09 15.46 + ++++++ ++ + *+++ Angle PSI GLU- 36 308.00 328.00 9 3.99 14.58 ++* + + ++ + + Angle PHI VAL 43 272.00 300.00 17 10.06 17.89 +++ +*++ +++ +++++++ Angle PHI ASP- 44 263.00 299.00 10 4.88 9.21 +* +++ + ++ + + Angle PSI MET 46 113.00 153.00 11 6.83 18.10 +++ + + + ++ + +* Angle PSI ARG+ 47 121.00 141.00 11 5.54 12.96 ++++ +++ +++ * Angle PHI ILE 48 234.00 270.00 7 2.74 9.48 + +* + + + + Angle PSI ILE 48 120.00 140.00 7 3.38 7.66 + ++ ++* + Angle PHI LEU 57 278.00 302.00 14 5.43 7.59 + ++++++++ ++ +*+ Angle PSI LYS+ 58 317.00 341.00 18 6.89 9.42 ++*++++++++ +++ ++++ Angle PSI LEU 68 314.00 334.00 12 5.89 12.87 + + + + +*++++ + + Angle PSI LYS+ 69 313.00 333.00 6 3.45 8.80 + +++ * + Angle PSI LEU 71 347.00 19.00 19 10.74 17.35 *+++++++++ +++++++++ Angle PHI GLY 76 76.00 96.00 13 5.75 16.30 +++ ++++++ + + * + Angle PSI ARG+ 78 122.00 154.00 9 4.23 13.03 + *+ + + + + + + Angle PHI ILE 79 234.00 258.00 10 6.06 13.98 * + + + +++++ + Angle PSI ILE 79 115.00 135.00 6 3.64 9.20 + + + + + * Angle PHI ASP- 83 255.00 281.00 11 6.14 12.12 ++*+++ +++ ++ Angle PSI ASP- 83 112.00 140.00 12 7.02 14.70 + +++ +++ +*++ + 61 violated distance constraints. 33 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.89 +/- 0.16 A (0.71..1.19 A) Average heavy atom RMSD to mean : 1.45 +/- 0.16 A (1.22..1.76 A)