Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.33 79 21.5 0.87 1 9.8 0.24 3 95.2 6.76 2 6.45 78 21.5 0.61 1 9.7 0.20 3 87.1 7.98 3 6.74 87 22.1 0.74 2 8.8 0.26 2 99.5 7.99 4 6.80 91 23.2 0.66 1 8.8 0.22 3 91.7 8.19 5 6.89 84 21.7 1.05 3 8.8 0.22 1 82.6 7.42 6 7.11 92 23.4 0.65 0 11.2 0.19 2 99.0 6.63 7 7.20 85 22.0 0.84 4 10.0 0.23 2 111.1 12.35 8 7.27 93 23.4 0.73 3 8.6 0.27 3 98.4 5.92 9 7.27 84 22.9 0.65 2 10.8 0.21 2 78.7 8.09 10 7.37 87 22.9 0.65 4 10.4 0.28 1 96.9 7.59 11 7.43 95 23.8 0.57 1 10.2 0.22 2 90.7 6.97 12 7.53 84 22.8 0.71 3 10.4 0.27 3 97.4 8.75 13 7.73 84 21.9 0.96 4 10.0 0.29 2 95.6 6.67 14 7.73 86 22.8 0.69 2 9.9 0.24 4 123.6 6.93 15 7.85 94 24.0 0.68 4 10.1 0.29 2 92.9 5.48 16 7.85 98 24.3 0.68 3 9.8 0.31 2 86.9 6.28 17 7.89 92 24.0 0.66 2 10.5 0.25 2 95.6 9.64 18 7.96 95 23.5 0.68 4 11.3 0.25 4 106.1 8.10 19 7.98 92 24.9 0.77 3 10.0 0.25 1 80.4 8.64 20 8.02 86 24.2 0.85 1 11.1 0.23 3 104.0 8.40 Ave 7.37 88 23.0 0.73 2 10.0 0.25 2 95.7 7.74 +/- 0.51 5 1.0 0.12 1 0.8 0.03 1 10.3 1.46 Min 6.33 78 21.5 0.57 0 8.6 0.19 1 78.7 5.48 Max 8.02 98 24.9 1.05 4 11.3 0.31 4 123.6 12.35 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 HG3 PRO 23 - HN GLY 25 4.43 6 0.08 0.18 +*++ + + # peak 4 # SUP 4.96 Upper HB3 GLN 56 - HN LEU 57 4.43 6 0.06 0.17 + ++ + * + # peak 105 # SUP 7.35 Upper HG3 GLN 56 - HN LEU 57 4.44 19 0.22 0.39 +++++++++*++++++++ + # peak 108 # SUP 7.84 Upper HG3 PRO 23 - HN ALA 24 4.96 16 0.16 0.38 ++ ++++++++ *+++++ # peak 135 # SUP 4.71 Upper HN ASP- 30 - QD1 LEU 68 5.14 11 0.17 0.37 + + + ++ + + ++*+ # peak 401 # SUP 1.62 Upper HN TYR 22 - QD1 LEU 31 4.42 16 0.17 0.37 + ++*+++++ +++ ++++ # peak 428 # SUP 1.72 Upper QA GLY 87 - HN GLU- 89 5.07 8 0.10 0.22 + + + ++ ++ * # peak 449 # SUP 0.94 Upper HB2 ASP- 52 - HN ASP- 54 4.06 10 0.10 0.21 +* + ++++ +++ # peak 531 # SUP 1.72 Upper HN ASP- 54 - HA ASP- 55 3.92 20 0.22 0.29 +++++++++++++++++*++ # peak 573 # SUP 4.06 Upper HN ASP- 52 - HG3 GLN 56 5.14 18 0.19 0.38 ++++++++++*++++ +++ # peak 675 # SUP 1.22 Upper HG LEU 50 - HN ASP- 52 5.50 6 0.06 0.16 ++ * + + + # peak 677 # SUP 3.23 Upper HG2 ARG+ 47 - HN VAL 82 5.47 11 0.12 0.30 + ++ + ++++ ++* # peak 743 # SUP 2.64 Upper QD1 LEU 68 - HN LYS+ 69 4.68 11 0.11 0.26 + + + ++ + + +*++ # peak 765 # SUP 6.17 Upper HB2 LEU 68 - HN LYS+ 69 3.87 12 0.11 0.20 ++ *+ +++ + + + ++ # peak 766 # SUP 7.31 Upper HN LEU 35 - HB VAL 38 4.39 20 0.26 0.43 ++++++++++++++*+++++ # peak 780 # SUP 1.16 Upper HN LEU 68 - HG LEU 68 3.50 9 0.15 0.39 ++ + + ++ * ++ # peak 792 # SUP 6.43 Upper QD1 LEU 31 - HN LYS+ 32 4.69 11 0.10 0.24 + + ++ +++++*+ # peak 834 # SUP 7.67 Upper HN LYS+ 32 - QD1 LEU 68 5.12 11 0.11 0.21 +++ ++*+ ++ + + # peak 839 # SUP 0.99 Upper HB2 LEU 37 - HN VAL 39 5.34 8 0.07 0.30 ++ + * + ++ + # peak 947 # SUP 5.71 Upper QG2 VAL 84 - HN THR 85 4.20 7 0.06 0.19 +++ + + + * # peak 959 # SUP 4.91 Upper HN SER 45 - HG3 MET 46 5.15 8 0.08 0.21 + *+++ ++ + # peak 1008 # SUP 4.82 Upper HN THR 62 - HB2 ASP- 63 5.50 11 0.12 0.23 + + +++ +*+ ++ + # peak 1089 # SUP 3.37 Upper HB2 GLU- 36 - HN THR 41 5.33 7 0.08 0.26 ++ + + + * + # peak 1103 # SUP 2.31 Upper HB THR 41 - HN THR 42 3.91 11 0.11 0.30 + * + +++ +++ ++ # peak 1247 # SUP 3.53 Upper HN THR 11 - HN ASN 12 4.42 12 0.08 0.13 ++++ + +*+ + +++ # peak 1266 # SUP 4.60 Upper HB2 LEU 37 - HN GLY 40 5.26 18 0.16 0.25 +++++*+ +++ ++++++++ # peak 1302 # SUP 3.77 Upper HN GLY 53 - HB3 GLN 56 3.96 11 0.12 0.31 + ++ ++++ ++*+ # peak 1308 # SUP 2.00 Upper HN GLY 53 - QE TYR 77 4.32 20 0.33 0.49 ++++++++++++++++*+++ # peak 1310 # SUP 4.64 Upper HN GLY 72 - QG2 VAL 73 5.50 19 0.18 0.25 +++++++++++*++ +++++ # peak 1333 # SUP 3.77 Upper HG2 LYS+ 58 - HN GLY 59 4.19 7 0.10 0.27 * ++ ++ ++ # peak 1334 # SUP 8.11 Upper HN GLU- 8 - QG2 THR 10 4.07 18 0.18 0.31 +++ ++++ +++++*+++++ # peak 1449 # SUP 1.30 Upper HB THR 14 - HN ASP- 15 3.91 8 0.08 0.29 + ++ +* + + + # peak 1465 # SUP 3.60 Upper HN SER 45 - HN VAL 84 5.50 7 0.08 0.25 *++++ ++ # peak 1595 # SUP 4.49 Upper HN GLU- 8 - HN TYR 77 5.50 17 0.12 0.21 +++++ +++ *++++ ++++ # peak 1649 # SUP 3.04 Upper HB2 ASN 12 - HN THR 14 5.50 6 0.08 0.18 + *+ + + + # peak 1716 # SUP 3.80 Upper HN LEU 37 - QG2 VAL 43 4.60 10 0.09 0.16 ++ ++++ * + ++ # peak 1752 # SUP 3.69 Upper HN LEU 35 - HB3 GLU- 36 5.50 12 0.20 0.48 + + +++++ +++ *+ # peak 1758 # SUP 6.11 Upper HN ASP- 44 - HB3 MET 46 5.50 10 0.10 0.24 ++ ++ ++ *+++ # peak 1776 # SUP 3.90 Upper HN ILE 48 - QB ALA 81 5.50 13 0.12 0.20 ++ ++ +++ + +*++ + # peak 1786 # SUP 0.75 Upper HN LEU 50 - HG2 LYS+ 58 4.93 9 0.09 0.25 + + *+ +++++ # peak 1794 # SUP 2.69 Upper HN SER 67 - QD2 LEU 68 5.50 8 0.09 0.30 + + + ++ + + * # peak 1843 # SUP 4.46 Upper HB3 PHE 51 - HN ILE 79 5.50 13 0.11 0.20 + ++++ +++* ++++ # peak 1873 # SUP 2.15 Upper HA ILE 79 - HB ILE 79 2.62 19 0.11 0.13 ++++++++*++++++++++ # peak 96 # SUP 6.60 Upper HA LEU 37 - HG LEU 37 4.08 8 0.06 0.15 ++ + + + *+ + # peak 496 # SUP 6.34 Upper HA LEU 37 - QD2 LEU 37 3.17 9 0.09 0.25 ++ + * + + ++ + # peak 502 # SUP 6.61 Upper HA LEU 71 - QD2 LEU 71 3.18 13 0.10 0.18 +++++ *+ + + + +++ # peak 590 # SUP 5.61 Upper HG LEU 31 - QD1 LEU 68 2.89 10 0.22 0.52 *+++ + +++ + + # peak 666 # SUP 0.71 Upper HG LEU 31 - HG LEU 35 3.94 12 0.13 0.31 +*+++ +++ ++ + + # peak 668 # SUP 0.66 Upper HA GLU- 3 - HG3 GLU- 3 3.27 9 0.10 0.23 + ++ +++*++ # peak 1156 # SUP 2.78 Upper HB3 TYR 5 - HA ASP- 6 4.27 19 0.20 0.25 +*++++++++ +++++++++ # peak 1207 # SUP 3.20 Upper QD1 LEU 50 - QD PHE 51 4.52 18 0.19 0.33 + +++++++++*++++ +++ # peak 1241 # SUP 5.41 Upper HG13 ILE 9 - HN THR 10 4.55 8 0.11 0.29 + + ++ * ++ + # peak 1263 # SUP 3.89 Upper HN GLU- 89 - HB3 ASP- 90 3.96 7 0.08 0.33 + + + ++ + * # peak 1326 # SUP 2.65 Upper HA ARG+ 47 - QG2 ILE 48 4.13 20 0.34 0.53 +++++++++++++++*++++ # peak 1374 # SUP 4.44 Upper HA TYR 22 - HG3 PRO 23 4.54 19 0.15 0.26 ++*+++ +++++++++++++ # peak 1490 # SUP 6.08 Upper HG2 PRO 23 - QD1 LEU 31 5.01 8 0.09 0.31 +++ + *+ + + # peak 1500 # SUP 1.22 Upper HA2 GLY 25 - HN LYS+ 69 5.22 20 0.23 0.31 ++++++++++++++++*+++ # peak 1557 # SUP 1.32 Upper HA LYS+ 32 - HG3 LYS+ 32 3.93 15 0.20 0.31 +++ + ++++++* ++++ # peak 1674 # SUP 5.71 Upper HA LYS+ 33 - HD3 LYS+ 34 4.15 13 0.13 0.22 + +++ +++ ++++*+ # peak 1732 # SUP 4.40 Upper HA LYS+ 34 - HN GLU- 36 3.77 20 0.26 0.37 ++++++++++++++++++*+ # peak 1738 # SUP 3.89 Upper QD2 LEU 35 - HN VAL 39 5.10 8 0.09 0.28 +* + + + ++ + # peak 1805 # SUP 4.47 Upper HG2 GLU- 36 - HA THR 42 4.65 8 0.07 0.17 + + *+ + + + + # peak 1807 # SUP 4.30 Upper HB2 GLU- 36 - HA LEU 37 4.92 15 0.38 0.69 +++ + +++++ *+++++ # peak 1816 # SUP 5.71 Upper HB3 GLU- 36 - HN VAL 39 4.25 20 0.65 1.05 ++++*+++++++++++++++ # peak 1832 # SUP 6.04 Upper HN LEU 37 - HG LEU 37 3.68 12 0.13 0.36 +++ +* ++ ++++ + # peak 1842 # SUP 7.68 Upper QD2 LEU 37 - HN VAL 39 4.65 11 0.15 0.37 ++ + + + +++ * + + # peak 1847 # SUP 5.66 Upper HA LEU 35 - QG1 VAL 39 4.25 7 0.05 0.23 * + + + + + + # peak 1883 # SUP 4.31 Upper HB VAL 39 - HA2 GLY 40 5.50 8 0.27 0.73 + + + +*+ + + # peak 1898 # SUP 4.92 Upper HB VAL 43 - HN ASP- 44 3.96 9 0.08 0.22 +*+ ++ ++ + + # peak 1943 # SUP 5.25 Upper HA MET 46 - HN VAL 82 3.84 19 0.20 0.31 +++++++++*++++++++ + # peak 1996 # SUP 2.72 Upper HB3 MET 46 - HD3 ARG+ 47 5.04 19 0.28 0.68 +++ ++++++++++*+++++ # peak 1999 # SUP 6.22 Upper HD2 ARG+ 47 - QG1 VAL 82 4.43 16 0.19 0.36 +++ ++++++ ++ +*+++ # peak 2036 # SUP 2.28 Upper HG3 ARG+ 47 - QG2 VAL 84 3.25 19 0.23 0.41 +++ ++++++++++++++*+ # peak 2037 # SUP 4.59 Upper HB3 ARG+ 47 - QG1 VAL 84 3.94 12 0.14 0.31 +++*++++ ++ + + # peak 2041 # SUP 4.02 Upper HG3 ARG+ 47 - HN ILE 48 4.42 8 0.14 0.77 ++ + ++++* # peak 2057 # SUP 6.75 Upper QD TYR 22 - HG LEU 31 3.56 10 0.08 0.20 + ++++ + *+ + + # peak 2122 # SUP 0.75 Upper HB3 PHE 51 - HA ASP- 55 4.20 11 0.11 0.22 + + +++++ ++ + * # peak 2143 # SUP 2.96 Upper HA PHE 51 - QE TYR 77 4.76 6 0.07 0.40 + + ++ * + # peak 2149 # SUP 0.60 Upper HG2 GLN 56 - HN LEU 57 4.88 8 0.14 0.44 ++ + +++ + * # peak 2190 # SUP 7.94 Upper QD2 LEU 57 - HB2 LYS+ 58 4.65 19 0.19 0.30 ++++++++++++++++++* # peak 2232 # SUP 7.71 Upper HA LYS+ 58 - HE3 LYS+ 58 4.26 9 0.11 0.34 ++ + ++ + ++* # peak 2254 # SUP 5.97 Upper HA LYS+ 58 - HE2 LYS+ 58 4.39 20 0.23 0.39 ++++++++++*+++++++++ # peak 2255 # SUP 6.90 Upper HG LEU 57 - HA1 GLY 59 5.20 6 0.08 0.53 + + +++ * # peak 2297 # SUP 5.47 Upper QD1 LEU 57 - HA1 GLY 59 5.35 6 0.06 0.12 * + + + + + # peak 2298 # SUP 3.50 Upper HG2 GLU- 60 - QG2 THR 62 4.26 6 0.06 0.24 + ++*+ + # peak 2301 # SUP 3.66 Upper HB3 GLN 49 - HG2 GLU- 60 4.64 9 0.10 0.26 + ++ + ++++ * # peak 2302 # SUP 1.16 Upper HG3 LYS+ 66 - QD LYS+ 69 2.83 11 0.13 0.30 + ++* ++ + + +++ # peak 2371 # SUP 3.45 Upper HB2 LYS+ 66 - QD LYS+ 69 3.88 15 0.23 0.37 ++++ ++++ + + ++*++ # peak 2384 # SUP 3.76 Upper HB2 LYS+ 66 - QD2 LEU 71 4.21 12 0.11 0.27 ++++++ ++ + + + * # peak 2386 # SUP 3.98 Upper HN LYS+ 66 - HG3 LYS+ 66 4.47 16 0.16 0.28 +++ ++++++++++ * + + # peak 2393 # SUP 5.86 Upper QD1 LEU 50 - HA2 GLY 72 5.03 10 0.11 0.24 ++ + + * +++++ # peak 2456 # SUP 2.00 Upper HG LEU 57 - HA GLU- 60 5.27 18 0.19 0.31 +++ +*+++++++ ++++++ # peak 2511 # SUP 0.98 Upper QG2 THR 10 - HB ILE 79 4.75 18 0.16 0.25 ++++++*++++++ ++ +++ # peak 2573 # SUP 3.16 Upper QG2 ILE 9 - HA ALA 81 4.58 6 0.07 0.19 ++ + + +* # peak 2623 # SUP 0.63 Upper QD1 ILE 48 - HA ALA 81 3.63 15 0.18 0.31 ++++ +++ +*++ ++++ # peak 2624 # SUP 1.39 Upper HA VAL 84 - QG1 VAL 84 3.03 17 0.14 0.18 ++++*+++ +++++ +++ + # peak 2656 # SUP 2.64 Upper QG1 VAL 82 - HA VAL 84 3.77 12 0.13 0.31 +++ + + + +++ + *+ # peak 2658 # SUP 1.74 Upper QG1 VAL 82 - HB VAL 84 4.38 13 0.23 0.56 +++ ++*+ ++ ++ ++ # peak 2662 # SUP 1.74 Upper QD TYR 5 - HB2 LYS+ 69 5.04 9 0.10 0.25 + ++ + + + *++ # peak 55 # SUP 1.84 Upper HN TYR 77 - QE TYR 77 4.82 20 0.20 0.43 +++++++++++++++++++* # peak 83 # SUP 4.61 Upper QE TYR 5 - QD1 LEU 68 4.07 20 0.25 0.36 +++++++++++++++++*++ # peak 104 # SUP 5.27 Upper QB ASP- 15 - QD PHE 16 4.41 11 0.18 0.50 ++ ++* + ++++ + # peak 115 # SUP 4.21 Upper QD1 LEU 7 - QE TYR 22 3.49 8 0.09 0.22 +++ * + + + + # peak 144 # SUP 5.20 Upper QD PHE 51 - HB2 HIS 80 4.56 15 0.12 0.22 ++++* +++++++ ++ + # peak 161 # SUP 3.31 Upper HA VAL 73 - QD TYR 77 3.84 6 0.08 0.19 ++ + *+ + # peak 175 # SUP 2.43 Upper HE2 LYS+ 58 - QD TYR 77 4.12 20 0.24 0.46 ++++*+++++++++++++++ # peak 176 # SUP 0.75 Upper HA ASN 12 - HD2 HIS 80 4.89 17 0.20 0.56 +++ +*+++ + ++++++++ # peak 202 # SUP 0.75 Upper HE1 HIS 80 - QG1 VAL 82 4.35 19 0.29 0.49 +++++++++ +++++++++* # peak 205 # SUP 1.86 Upper QG2 THR 10 - HE1 HIS 80 4.70 19 0.27 0.41 +++++++ ++++++++++*+ # peak 206 # SUP 5.46 Angle PHI ASP- 30 284.00 304.00 10 5.47 9.64 + + ++ + + *+++ Angle PHI THR 62 83.00 103.00 15 5.53 8.09 +++++++ *++++ + + + Angle PSI ASP- 83 112.00 140.00 6 3.31 12.35 ++ * + + + 109 violated distance constraints. 3 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.77 +/- 0.12 A (0.54..1.01 A) Average heavy atom RMSD to mean : 1.19 +/- 0.12 A (1.01..1.43 A)