Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.37 61 19.3 0.53 5 8.6 0.26 3 91.0 8.29 2 5.40 72 19.5 0.47 3 8.7 0.27 2 74.7 6.69 3 5.82 86 21.6 0.46 3 9.8 0.24 4 95.3 7.57 4 6.09 74 20.7 0.49 3 9.3 0.22 5 100.4 10.82 5 6.31 69 20.3 0.88 3 9.7 0.33 2 75.6 8.92 6 6.31 77 21.9 0.58 2 10.4 0.22 3 88.3 7.76 7 6.37 78 21.8 0.57 5 9.2 0.28 4 84.8 7.54 8 6.38 85 22.1 0.58 2 9.3 0.23 4 103.6 7.64 9 6.42 83 22.6 0.62 2 9.8 0.24 6 104.5 6.91 10 6.50 76 20.9 0.69 4 9.3 0.24 2 93.0 7.36 11 6.62 78 21.9 0.80 3 9.2 0.28 2 88.6 7.61 12 6.73 89 23.8 0.46 3 10.1 0.26 5 108.1 7.33 13 6.79 80 23.0 0.44 4 11.7 0.27 3 98.5 8.88 14 6.81 96 24.3 0.61 3 10.3 0.27 2 85.6 8.63 15 6.92 71 20.9 0.99 2 9.4 0.23 3 89.7 7.40 16 6.93 78 21.5 1.09 1 9.0 0.21 3 95.8 9.65 17 7.03 75 21.1 0.79 4 10.7 0.31 4 98.8 6.54 18 7.14 83 22.6 0.58 5 11.2 0.23 6 114.9 8.69 19 7.26 93 25.4 0.51 3 10.5 0.27 4 106.9 7.50 20 7.26 97 25.1 0.58 3 10.5 0.23 3 99.3 7.42 Ave 6.52 80 22.0 0.64 3 9.8 0.25 4 94.9 7.96 +/- 0.53 9 1.6 0.18 1 0.8 0.03 1 10.2 1.02 Min 5.37 61 19.3 0.44 1 8.6 0.21 2 74.7 6.54 Max 7.26 97 25.4 1.09 5 11.7 0.33 6 114.9 10.82 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 HN GLN 49 - HG LEU 50 5.13 19 0.24 0.38 +++++*++++++++++ +++ # peak 126 # SUP 5.13 HN GLN 49 - HG13 ILE 79 # SUP 2.40 Upper HG3 PRO 23 - HN ALA 24 4.55 20 0.46 0.49 +++++++++++++++++*++ # peak 135 # SUP 5.66 Upper HD3 ARG+ 47 - HN ILE 48 5.50 6 0.07 0.27 + *+++ + # peak 214 # SUP 7.01 Upper HG3 LYS+ 34 - HN GLU- 36 5.50 6 0.14 0.47 + ++ * ++ # peak 362 # SUP 2.88 Upper QA GLY 87 - HN GLU- 89 4.93 20 0.18 0.26 *+++++++++++++++++++ # peak 449 # SUP 2.06 Upper HG LEU 50 - HN TYR 77 4.86 19 0.25 0.46 +++++++++++++ ++*+++ # peak 462 # SUP 3.00 HN TYR 77 - HG13 ILE 79 # SUP 0.50 Upper HN SER 27 - HA ASP- 30 4.53 20 0.24 0.33 ++++++++++++++++++*+ # peak 476 # SUP 1.31 Upper HN ASP- 90 - QD PHE 91 5.50 6 0.09 0.31 * + + + + + # peak 509 # SUP 3.38 Upper HN MET 46 - HG2 MET 46 4.43 12 0.10 0.21 + + + +++ +* + + ++ # peak 563 # SUP 6.64 Upper HN LYS+ 34 - HB3 LEU 35 5.50 6 0.07 0.27 *+ ++ ++ # peak 693 # SUP 8.06 Upper HG2 ARG+ 47 - HN VAL 82 5.32 9 0.07 0.18 ++ +* + + + + + # peak 743 # SUP 3.30 HB3 GLN 49 - HN VAL 82 # SUP 1.60 Upper HN LEU 35 - HB VAL 38 4.27 10 0.12 0.27 + ++ +++ +* + + # peak 780 # SUP 1.83 HN LEU 35 - HB VAL 43 # SUP 1.38 HB2 LEU 31 - HN LEU 35 # SUP 1.94 Upper HB2 LEU 37 - HN VAL 38 4.12 6 0.05 0.20 + + + + * + # peak 808 # SUP 9.88 Upper HN VAL 38 - HB VAL 39 5.01 6 0.07 0.26 * ++ + + + # peak 815 # SUP 5.44 Upper HN ASP- 44 - HB3 SER 45 5.30 11 0.14 0.36 + + +*+++ +++ + # peak 916 # SUP 4.46 HA LYS+ 33 - HN ASP- 44 # SUP 1.50 Upper HB THR 11 - HN ASN 12 3.42 7 0.08 0.22 + + * ++ ++ # peak 923 # SUP 6.06 Upper HB2 LEU 37 - HN VAL 39 4.67 7 0.09 0.39 * + ++ ++ + # peak 947 # SUP 5.98 HG LEU 37 - HN VAL 39 # SUP 6.63 Upper HN SER 45 - HB3 SER 45 3.56 8 0.09 0.32 + +++* +++ # peak 999 # SUP 6.04 Upper HN SER 45 - HG3 MET 46 5.00 11 0.17 0.40 ++ +++ ++++ *+ # peak 1008 # SUP 5.05 Upper QG2 THR 10 - HD21 ASN 12 5.33 20 0.36 0.51 ++++++++++++++++++*+ # peak 1037 # SUP 3.39 Upper HN GLY 64 - HN ALA 65 3.96 13 0.16 0.42 + +++ ++++ +* +++ # peak 1191 # SUP 5.83 Upper HN THR 11 - HN ASN 12 4.30 15 0.13 0.21 ++++++++ + + +* +++ # peak 1266 # SUP 6.93 Upper HN GLY 53 - HB3 GLN 56 3.85 19 0.22 0.39 ++++++*+++++++++++ + # peak 1308 # SUP 2.00 Upper HN GLY 72 - QG2 VAL 73 5.50 13 0.12 0.25 + ++ + + +++ ++*++ # peak 1333 # SUP 3.98 Upper HN LEU 50 - HN LEU 61 4.75 6 0.06 0.16 * + ++ ++ # peak 1616 # SUP 1.96 Upper HA ILE 48 - HN VAL 82 4.59 7 0.09 0.21 * + ++ + + + # peak 1657 # SUP 5.27 Upper HN GLU- 89 - HN ASP- 90 3.96 11 0.13 0.33 ++ + + + + +* +++ # peak 1673 # SUP 4.42 Upper HN ALA 13 - HA VAL 39 5.50 11 0.11 0.28 +*+ ++ +++ + ++ # peak 1718 # SUP 1.96 Upper HB3 ASP- 30 - HN LYS+ 34 5.50 9 0.09 0.25 ++ + + *+ + ++ # peak 1761 # SUP 1.09 Upper HN ASP- 44 - HB3 MET 46 5.40 7 0.13 0.49 ++ + + +*+ # peak 1776 # SUP 4.17 Upper HN ILE 48 - QB ALA 81 5.36 19 0.19 0.32 ++++ ++++++++++++*++ # peak 1786 # SUP 2.39 HN ILE 48 - HB3 LEU 50 # SUP 2.89 Upper QD1 LEU 28 - HN LYS+ 66 5.46 6 0.06 0.32 +*++ + + # peak 1840 # SUP 3.17 Upper HB2 ARG+ 74 - HN GLY 76 5.50 6 0.07 0.24 + + ++ + * # peak 1866 # SUP 3.09 Upper QA GLY 87 - HN ASP- 90 5.50 6 0.06 0.20 + + * ++ + # peak 1899 # SUP 1.27 Upper HA LEU 31 - QD1 LEU 31 3.84 7 0.06 0.23 ++ + + +*+ # peak 411 # SUP 6.22 Upper HA LEU 37 - QD1 LEU 37 3.70 15 0.25 0.41 ++ ++++++*++ +++ + # peak 499 # SUP 6.00 Upper HA THR 14 - QG2 THR 14 2.89 10 0.09 0.20 * ++ ++ +++ + + # peak 933 # SUP 3.62 HB THR 11 - QG2 THR 14 # SUP 1.80 HA ALA 13 - QG2 THR 14 # SUP 3.74 Upper HA THR 106 - QG2 THR 106 3.07 12 0.09 0.17 ++++ *+ + + + + + + # peak 963 # SUP 2.29 Upper HN LEU 68 - QD1 LEU 68 3.44 6 0.08 0.29 + +* + + + # peak 1111 # SUP 7.20 QD1 LEU 68 - HN LYS+ 69 # SUP 7.10 Upper QG2 VAL 4 - HN TYR 5 4.07 6 0.07 0.18 + + *+ ++ # peak 1166 # SUP 5.71 Upper HN VAL 4 - QG1 VAL 4 3.74 8 0.08 0.18 +* ++ + +++ # peak 1175 # SUP 6.09 Upper HA ASP- 6 - HB2 LEU 7 4.86 11 0.11 0.19 ++* + ++ ++ +++ # peak 1221 # SUP 3.88 Upper HB ILE 9 - QG2 THR 11 3.58 19 0.16 0.22 +*++++++++++++++ +++ # peak 1281 # SUP 1.91 QG2 THR 11 - QB MET 18 # SUP 0.84 Upper HA THR 11 - HN ALA 81 3.62 6 0.07 0.22 + + ++ + * # peak 1287 # SUP 5.76 Upper QB ALA 13 - QG2 THR 14 3.05 15 0.20 0.39 +++ + +++ +++ *++ ++ # peak 1309 # SUP 3.87 QG2 THR 11 - QB ALA 13 # SUP 4.22 Upper HB THR 14 - HN PHE 16 4.01 13 0.12 0.23 + ++ +++ +++ + + *+ # peak 1319 # SUP 3.46 Upper HN THR 14 - QG2 THR 14 3.56 6 0.05 0.19 + * + ++ + # peak 1321 # SUP 4.65 Upper HN GLU- 19 - HB2 GLU- 19 3.53 10 0.10 0.16 +* + + + ++ + + + # peak 1398 # SUP 7.14 Upper HA TYR 22 - HG3 PRO 23 4.27 20 0.27 0.35 +++++++*++++++++++++ # peak 1490 # SUP 6.07 Upper HG3 PRO 23 - HA ALA 24 4.33 16 0.13 0.18 *+++++ + ++ +++ ++++ # peak 1497 # SUP 4.30 HG3 PRO 23 - HA2 GLY 25 # SUP 2.15 Upper QG1 VAL 4 - HG3 PRO 23 4.52 10 0.14 0.35 ++++ + + + *++ # peak 1498 # SUP 3.47 HG3 PRO 23 - QB ALA 24 # SUP 5.38 Upper QD2 LEU 28 - HA2 GLY 64 4.62 6 0.08 0.31 + + * ++ + # peak 1609 # SUP 9.61 Upper HG LEU 28 - HN ASN 29 5.06 6 0.05 0.18 + + +* ++ # peak 1622 # SUP 9.06 Upper HA LEU 28 - QD2 LEU 31 4.33 10 0.10 0.21 +++ + + + ++*+ # peak 1662 # SUP 3.75 HD3 PRO 23 - QD2 LEU 31 # SUP 1.09 Upper HA LYS+ 32 - HG3 LYS+ 32 3.70 7 0.08 0.21 + ++ + *+ + # peak 1674 # SUP 5.73 Upper HN ASP- 30 - HG2 LYS+ 32 4.15 9 0.16 0.51 + ++ +*+ +++ # peak 1702 # SUP 3.63 HG2 LYS+ 32 - HN LEU 35 # SUP 4.00 Upper HN LYS+ 32 - HE2 LYS+ 32 4.38 6 0.07 0.34 ++ * + + + # peak 1705 # SUP 7.44 Upper HN LYS+ 33 - QG LYS+ 33 3.72 6 0.08 0.11 ++ +*+ + # peak 1726 # SUP 7.03 Upper HB3 LYS+ 34 - QD2 LEU 35 3.40 10 0.11 0.22 + +++* + ++ + + # peak 1787 # SUP 4.33 HB ILE 9 - QD2 LEU 35 # SUP 0.96 Upper HA GLU- 36 - QD2 LEU 37 4.05 18 0.23 0.37 +*++ +++++++++ +++++ # peak 1812 # SUP 5.59 HA GLU- 36 - QG2 VAL 38 # SUP 3.12 Upper HB3 GLU- 36 - QG2 VAL 43 4.00 7 0.11 0.37 +*+ + + + + # peak 1814 # SUP 2.64 HB3 GLU- 36 - QG2 THR 41 # SUP 6.32 Upper HG2 GLU- 36 - HB2 LEU 37 4.01 10 0.09 0.26 ++++ + + + * ++ # peak 1817 # SUP 4.60 Upper HB2 GLU- 36 - HN VAL 39 5.46 8 0.09 0.20 ++ *++ + + + # peak 1829 # SUP 5.35 Upper QD2 LEU 37 - HN VAL 39 4.38 11 0.17 0.47 + + + + + +++++* # peak 1847 # SUP 6.76 Upper HN VAL 38 - QG1 VAL 38 3.04 13 0.17 0.34 ++ +++*+++++ + + # peak 1867 # SUP 7.21 Upper HA LEU 35 - QG1 VAL 39 4.00 8 0.11 0.38 + ++ ++++ * # peak 1883 # SUP 4.30 Upper HB VAL 39 - HA2 GLY 40 5.40 7 0.21 0.64 ++++ +* + # peak 1898 # SUP 5.04 Upper QG2 VAL 38 - HA2 GLY 40 5.31 7 0.10 0.44 +++ * + ++ # peak 1899 # SUP 2.03 QD2 LEU 37 - HA2 GLY 40 # SUP 1.18 Upper QB LYS+ 32 - QG2 VAL 43 3.30 9 0.12 0.49 ++ ++++ *+ + # peak 1936 # SUP 0.75 HG2 LYS+ 32 - QG2 VAL 43 # SUP 1.26 Upper HB VAL 43 - HN ASP- 44 3.73 13 0.15 0.36 + ++ +++++ *++++ # peak 1943 # SUP 6.18 Upper HG2 MET 46 - QG2 VAL 84 3.73 7 0.09 0.26 + + + + *++ # peak 2011 # SUP 5.59 Upper HB3 MET 46 - QD1 ILE 48 3.48 9 0.11 0.36 * + +++++++ # peak 2063 # SUP 3.42 HG2 LYS+ 32 - QD1 ILE 48 # SUP 2.95 Upper QD1 ILE 48 - HN ALA 81 4.49 10 0.10 0.26 + ++ *++ ++++ # peak 2082 # SUP 1.73 Upper HG LEU 50 - QD1 ILE 79 2.99 11 0.12 0.29 + +++ ++ * ++ ++ # peak 2138 # SUP 3.05 HG LEU 50 - QG2 VAL 73 # SUP 0.75 Upper HB3 PHE 51 - HA ASP- 55 3.95 7 0.08 0.16 + + ++ + + * # peak 2143 # SUP 1.50 Upper HB2 LYS+ 58 - QD LYS+ 58 2.93 8 0.08 0.24 * + + + ++ + + # peak 2262 # SUP 6.15 Upper HN LEU 50 - QD LYS+ 58 5.50 16 0.20 0.41 ++++++ + ++*+ + ++++ # peak 2272 # SUP 3.47 Upper HB2 LYS+ 66 - QD2 LEU 71 3.97 9 0.10 0.24 ++ * + +++ + + # peak 2386 # SUP 5.13 Upper HB2 LYS+ 66 - HG LEU 71 4.19 17 0.20 0.29 +++ ++*+ +++++ +++++ # peak 2387 # SUP 4.42 Upper HN THR 62 - QD2 LEU 71 4.59 7 0.07 0.16 ++* + + + + # peak 2441 # SUP 2.20 Upper QD1 LEU 50 - HA2 GLY 72 4.73 15 0.13 0.23 ++++ + *++++++ ++ + # peak 2456 # SUP 1.27 Upper HA ALA 81 - HB VAL 82 4.64 9 0.22 0.99 +++ + ++* ++ # peak 2629 # SUP 3.62 Upper HG2 MET 46 - QG1 VAL 82 4.07 15 0.14 0.28 ++ ++++++* ++++++ # peak 2630 # SUP 3.19 Upper HB3 ASN 12 - QG1 VAL 82 3.81 16 0.17 0.32 ++++ ++++ ++++*+++ # peak 2631 # SUP 2.86 Upper QG1 VAL 82 - HN ASP- 83 3.80 13 0.11 0.35 ++ ++++ ++ ++ ++* # peak 2642 # SUP 4.50 Upper HD22 ASN 12 - QG1 VAL 82 4.32 6 0.05 0.17 + + ++ * + # peak 2645 # SUP 5.62 Upper HB3 SER 45 - QG2 VAL 84 4.27 8 0.07 0.23 + ++* + +++ # peak 2664 # SUP 6.71 Upper HN ASP- 90 - HB2 ASP- 90 3.63 16 0.18 0.36 ++++++++++ *+ ++++ # peak 2698 # SUP 4.20 Upper HB2 ASP- 90 - HN PHE 91 3.67 6 0.09 0.58 + + + * ++ # peak 2702 # SUP 3.89 HB2 ASP- 90 - HN LYS+ 92 # SUP 1.37 Upper QE TYR 5 - QD1 LEU 68 3.98 6 0.08 0.17 + + + * + + # peak 104 # SUP 5.53 QE TYR 5 - QD1 LEU 7 # SUP 1.74 Upper QD PHE 16 - HD2 PRO 17 4.40 7 0.07 0.19 ++ ++ + + * # peak 111 # SUP 7.85 Upper QD1 LEU 7 - QE TYR 22 3.42 7 0.10 0.19 + + + + * ++ # peak 144 # SUP 5.11 Upper HA2 GLY 53 - QE TYR 77 5.13 18 0.18 0.27 +++++++++*+ ++++++ + # peak 183 # SUP 1.71 Upper HA VAL 73 - QE TYR 77 4.34 6 0.09 0.25 + + * + + + # peak 185 # SUP 2.41 Upper HB3 PHE 51 - QD TYR 77 4.75 20 0.18 0.27 +++++++*++++++++++++ # peak 195 # SUP 4.96 Upper HA GLN 49 - HD2 HIS 80 4.79 17 0.15 0.27 +++ +++*+++++++ +++ # peak 202 # SUP 2.24 HA ILE 79 - HD2 HIS 80 # SUP 5.92 Upper HA HIS 80 - HD2 HIS 80 4.61 8 0.08 0.15 + + ++ + *++ # peak 203 # SUP 5.11 Upper HA HIS 80 - HE1 HIS 80 4.94 20 0.25 0.33 +++++++*++++++++++++ # peak 210 # SUP 3.27 Upper HA PHE 91 - QE PHE 91 4.52 8 0.20 1.09 + + + + +*+ + # peak 214 # SUP 3.80 Upper QG1 VAL 82 - QE PHE 91 4.67 9 0.12 0.44 + + + ++*+ ++ # peak 225 # SUP 0.71 QG2 ILE 48 - QE PHE 91 # SUP 0.56 Upper QG1 VAL 82 - QD PHE 91 4.94 10 0.10 0.29 + + ++ ++ *+++ # peak 228 # SUP 0.66 QG2 ILE 48 - QD PHE 91 # SUP 0.60 Angle PSI THR 11 144.00 166.00 10 4.27 8.29 *+ + ++ + ++ ++ Angle PSI PRO 23 116.00 148.00 8 4.89 6.23 + +*+ ++ ++ Angle PSI LEU 35 309.00 331.00 6 3.90 9.65 + ++ * ++ Angle PHI THR 62 83.00 103.00 20 7.64 8.92 ++++*+++++++++++++++ 101 violated distance constraints. 4 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.64 +/- 0.15 A (0.49..0.98 A) Average heavy atom RMSD to mean : 1.14 +/- 0.14 A (0.99..1.46 A)