Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.71 174 47.7 0.89 9 19.5 0.31 10 142.3 12.06 2 18.79 178 49.9 0.70 4 17.2 0.29 9 146.3 9.78 3 20.39 177 50.8 0.84 8 18.6 0.30 11 142.4 9.02 4 20.69 170 50.4 0.65 8 20.6 0.36 11 162.2 10.30 5 20.87 166 49.7 0.73 10 18.9 0.39 9 149.7 7.87 6 20.90 165 50.2 0.84 10 18.9 0.33 13 156.9 8.36 7 21.02 183 52.7 0.79 7 19.1 0.35 13 185.5 8.05 8 21.20 175 51.7 0.81 9 20.4 0.29 12 181.4 10.04 9 21.27 183 51.5 0.66 11 21.9 0.38 9 141.4 8.53 10 21.37 172 51.5 0.83 10 18.5 0.38 14 167.1 10.96 11 21.45 175 50.4 0.72 9 20.2 0.33 12 194.7 13.53 12 21.69 173 50.3 0.73 14 20.9 0.34 12 173.4 9.94 13 21.73 178 52.1 0.83 11 20.2 0.35 11 163.1 8.94 14 21.91 179 51.6 0.86 13 19.3 0.36 9 152.4 7.76 15 21.96 184 51.7 0.78 11 19.8 0.44 9 166.3 8.68 16 21.98 189 53.1 0.89 11 20.2 0.37 14 193.2 8.92 17 22.43 192 54.8 0.81 11 21.1 0.30 12 143.8 8.14 18 22.55 183 53.1 0.94 8 19.8 0.36 14 179.8 13.94 19 22.58 179 52.6 0.99 9 19.5 0.37 13 171.7 7.02 20 22.65 185 52.3 1.01 16 20.3 0.34 9 176.3 10.39 Ave 21.31 178 51.4 0.82 10 19.7 0.35 11 164.5 9.61 +/- 1.06 7 1.5 0.10 3 1.0 0.04 2 16.9 1.82 Min 18.71 165 47.7 0.65 4 17.2 0.29 9 141.4 7.02 Max 22.65 192 54.8 1.01 16 21.9 0.44 14 194.7 13.94 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 4.09 20 0.33 0.56 +++++++++++*++++++++ # peak 4 # SUP 4.40 Upper HN VAL 4 - HN GLY 25 5.14 16 0.19 0.39 +++*+++ +++++ ++++ # peak 12 # SUP 4.66 Upper HN GLY 25 - HB3 SER 67 5.27 18 0.30 0.47 +++++++++++++++++* # peak 13 # SUP 1.11 HN GLY 25 - HA LEU 68 # SUP 2.40 Upper HA THR 11 - HN ALA 81 3.50 12 0.12 0.35 +++*+ +++ + +++ # peak 19 # SUP 3.64 Upper HN ALA 81 - QG1 VAL 82 4.45 13 0.13 0.27 + +++*+++ ++++ + # peak 23 # SUP 3.78 QD1 ILE 48 - HN ALA 81 # SUP 0.75 Upper HB3 GLN 56 - HN LEU 57 4.10 20 0.31 0.51 +++++++++++++++++*++ # peak 105 # SUP 7.35 Upper HA ARG+ 47 - HN GLN 49 5.47 19 0.22 0.43 ++++++++ ++++++*++++ # peak 128 # SUP 2.10 HN GLN 49 - HA LEU 61 # SUP 0.53 Upper HN LEU 61 - HG LEU 61 3.75 7 0.06 0.22 + *++ + + + # peak 161 # SUP 6.65 Upper HB ILE 48 - HN LEU 61 4.32 11 0.12 0.43 + + + + +++ *+ ++ # peak 167 # SUP 3.13 Upper HN LEU 7 - QG2 ILE 79 4.33 7 0.08 0.39 + * + + + + + # peak 177 # SUP 0.40 HN LEU 7 - QD1 ILE 9 # SUP 0.34 HN LEU 7 - QD1 LEU 50 # SUP 2.34 HN LEU 7 - QG2 ILE 9 # SUP 0.50 Upper HN ILE 48 - HA GLN 49 4.73 11 0.10 0.23 ++++ +* + + ++ + # peak 216 # SUP 5.00 Upper HN ASP- 6 - HG LEU 7 5.05 6 0.05 0.16 + * ++ + + # peak 247 # SUP 3.77 HN ASP- 6 - HB2 LEU 7 # SUP 6.15 Upper HN GLU- 3 - HN VAL 4 2.40 10 0.13 0.48 ++*+ + ++ +++ # peak 261 # SUP 4.60 Upper HB THR 62 - HN ASP- 63 4.37 20 0.20 0.32 ++++*+++++++++++++++ # peak 317 # SUP 3.04 Upper HN MET 26 - HG2 MET 26 4.36 9 0.10 0.25 ++++++ + +* # peak 369 # SUP 6.69 Upper HN ASP- 30 - QD1 LEU 68 4.75 19 0.35 0.55 +++++++++++++*+++++ # peak 401 # SUP 1.57 Upper HB3 LEU 28 - HN ASP- 30 5.22 13 0.13 0.42 + + + +++++ + ++ +* # peak 403 # SUP 2.60 Upper HG LEU 7 - HN TYR 22 4.43 11 0.17 0.40 +* + ++ +++ + + + # peak 434 # SUP 3.14 HB VAL 4 - HN TYR 22 # SUP 3.85 Upper QA GLY 87 - HN GLU- 89 4.69 20 0.27 0.87 *+++++++++++++++++++ # peak 449 # SUP 1.92 QA GLY 86 - HN GLU- 89 # SUP 0.80 Upper HN TYR 77 - QE TYR 77 4.80 20 0.22 0.40 +++++++++++++*++++++ # peak 465 # SUP 4.55 Upper HB3 LEU 71 - HN VAL 73 4.72 6 0.08 0.47 + + + *+ + # peak 552 # SUP 1.70 QD1 LEU 71 - HN VAL 73 # SUP 2.26 Upper HN MET 46 - HG2 MET 46 4.21 20 0.25 0.36 +++++++++++++++++*++ # peak 563 # SUP 6.69 Upper HN ASP- 54 - HA ASP- 55 3.62 14 0.25 0.45 + + + ++++ *++++++ # peak 573 # SUP 4.08 Upper HN LEU 71 - QD2 LEU 71 3.89 13 0.12 0.26 +++ + ++ ++ ++*++ # peak 575 # SUP 8.57 Upper QD2 LEU 28 - HN GLU- 60 5.38 6 0.11 0.56 + + + +* + # peak 615 # SUP 0.67 HN GLU- 60 - QD2 LEU 61 # SUP 2.98 Upper HN GLU- 60 - QG2 THR 62 4.91 8 0.09 0.35 *+ ++ ++ + + # peak 616 # SUP 2.97 Upper HN ARG+ 78 - HG13 ILE 79 4.45 6 0.05 0.18 + + + + +* # peak 628 # SUP 4.64 QG2 THR 10 - HN ARG+ 78 # SUP 2.31 HG LEU 50 - HN ARG+ 78 # SUP 2.91 Upper HN LYS+ 66 - HB2 ASP- 70 4.16 9 0.13 0.37 + *+++ + +++ # peak 655 # SUP 4.46 HB2 ASP- 63 - HN LYS+ 66 # SUP 3.25 Upper HN LYS+ 66 - QD LYS+ 66 3.80 19 0.29 0.37 ++*+++++++++ +++++++ # peak 656 # SUP 6.10 Upper HB3 ASP- 63 - HN LYS+ 66 4.79 14 0.20 0.40 ++++++ + +++ + ++* # peak 661 # SUP 2.81 Upper HB2 LEU 28 - HN LYS+ 66 4.98 11 0.09 0.27 + + + *+++ +++ + # peak 662 # SUP 1.67 Upper HA SER 27 - HN LYS+ 66 4.68 8 0.07 0.18 ++* +++ + + # peak 663 # SUP 1.22 HA ASP- 63 - HN LYS+ 66 # SUP 3.34 Upper HB3 PHE 51 - HN ASP- 52 3.75 13 0.17 0.40 + ++ ++ *++++ + ++ # peak 666 # SUP 5.90 Upper HN ASP- 52 - HG3 GLN 56 4.75 17 0.24 0.45 ++++ ++++ ++*++++++ # peak 675 # SUP 1.22 Upper HN LYS+ 34 - HB3 LEU 35 5.31 11 0.16 0.37 +++ +*++ + + ++ # peak 693 # SUP 7.62 Upper HN VAL 82 - HB VAL 82 3.60 11 0.13 0.27 ++ + + * ++++++ # peak 731 # SUP 3.46 Upper HG2 ARG+ 47 - HN VAL 82 5.05 20 0.37 0.57 ++++++++++++++++++*+ # peak 743 # SUP 2.83 HB3 GLN 49 - HN VAL 82 # SUP 1.29 Upper HG12 ILE 48 - HN VAL 82 5.18 14 0.25 0.56 ++++*++ + +++ + ++ # peak 744 # SUP 2.13 HB3 LEU 35 - HN VAL 82 # SUP 0.75 Upper HB3 LEU 68 - HN LYS+ 69 4.19 9 0.06 0.17 +++++ + * ++ # peak 762 # SUP 6.88 Upper HN LEU 35 - HB VAL 38 4.06 20 0.22 0.33 ++++++++++++++++*+++ # peak 780 # SUP 2.37 HB2 LEU 31 - HN LEU 35 # SUP 1.85 Upper HN VAL 38 - HB VAL 39 4.76 6 0.07 0.15 * + ++ + + # peak 815 # SUP 4.93 Upper HN LYS+ 32 - QD1 LEU 68 4.73 20 0.30 0.45 ++++++++++++++++*+++ # peak 839 # SUP 0.96 Upper HN LYS+ 33 - HB3 LYS+ 34 4.16 20 0.35 0.56 ++++++++++*+++++++++ # peak 852 # SUP 0.02 Upper QD TYR 5 - HN ASP- 75 4.09 12 0.12 0.29 ++ + ++ +*+ + ++ + # peak 875 # SUP 7.64 Upper QG2 THR 42 - HN VAL 43 4.26 6 0.06 0.18 + + + ++* # peak 896 # SUP 5.14 Upper QG2 VAL 43 - HN ASP- 44 3.22 13 0.15 0.34 ++++ +++++ + *+ + # peak 904 # SUP 5.43 QG2 THR 41 - HN ASP- 44 # SUP 1.62 QG1 VAL 43 - HN ASP- 44 # SUP 4.94 Upper HG3 GLU- 36 - HN ASP- 44 5.39 10 0.11 0.22 +++ + ++ + ++ * # peak 918 # SUP 2.78 HN ASP- 44 - HG2 MET 46 # SUP 2.96 Upper HN ASN 12 - HA VAL 82 4.41 7 0.11 0.44 +++ ++ + * # peak 930 # SUP 2.96 Upper HB2 LEU 37 - HN VAL 39 4.44 20 0.34 0.84 ++*+++++++++++++++++ # peak 947 # SUP 5.73 HG LEU 37 - HN VAL 39 # SUP 5.19 Upper HB3 LEU 35 - HN VAL 39 4.95 11 0.13 0.40 * + + + +++ ++ + + # peak 951 # SUP 6.11 Upper HN SER 45 - HB2 SER 45 3.70 11 0.11 0.30 + + +*+++++ + + # peak 1002 # SUP 5.28 Upper HN SER 45 - HG3 MET 46 4.76 20 0.34 0.57 ++++++++++++*+++++++ # peak 1008 # SUP 4.81 Upper HN THR 62 - HB3 ASP- 63 4.98 6 0.07 0.35 + + + + +* # peak 1084 # SUP 3.37 Upper HN THR 62 - HB2 ASP- 63 5.32 14 0.28 0.65 +++*+++ +++ + +++ # peak 1089 # SUP 3.37 Upper QG1 VAL 84 - HD21 ASN 88 4.35 11 0.15 0.45 +*+ + + ++ + +++ # peak 1106 # SUP 1.62 QG2 VAL 84 - HD21 ASN 88 # SUP 2.18 Upper QG1 VAL 84 - HD22 ASN 88 4.70 7 0.09 0.40 + * + + ++ + # peak 1123 # SUP 1.89 QG2 VAL 84 - HD22 ASN 88 # SUP 2.33 Upper HD21 ASN 29 - QB ALA 65 5.06 7 0.07 0.20 * + + + ++ + # peak 1143 # SUP 3.86 Upper QD TYR 5 - HN GLY 76 5.50 6 0.05 0.20 + ++ * + + # peak 1177 # SUP 4.85 Upper HN THR 42 - QG2 THR 42 3.32 8 0.06 0.19 * + + ++++ + # peak 1246 # SUP 3.51 Upper HB THR 41 - HN THR 42 3.61 19 0.42 0.63 ++++++++++++ +++*+++ # peak 1247 # SUP 3.52 HA VAL 39 - HN THR 42 # SUP 2.31 Upper HB THR 10 - HN THR 11 3.19 8 0.08 0.22 +++* + + + + # peak 1260 # SUP 4.13 Upper HN THR 11 - HN ASN 12 4.08 20 0.40 0.46 ++++++++++++*+++++++ # peak 1266 # SUP 4.59 Upper HN GLY 40 - HA THR 41 5.08 17 0.18 0.32 ++++++ ++*+ +++++++ # peak 1298 # SUP 2.54 Upper HB VAL 38 - HN GLY 40 4.77 19 0.23 0.40 ++++++++++++++ *++++ # peak 1299 # SUP 3.96 Upper HB2 ASP- 52 - HN GLY 53 3.68 13 0.12 0.22 *++++++ + ++ +++ # peak 1306 # SUP 2.83 Upper HN GLY 53 - HB3 GLN 56 3.66 15 0.18 0.37 +++ +++ ++++* ++ ++ # peak 1308 # SUP 2.00 Upper HB3 LEU 68 - HN GLY 72 5.50 7 0.07 0.26 + + ++ + +* # peak 1332 # SUP 2.93 Upper HN GLY 72 - QG2 VAL 73 5.50 11 0.13 0.31 ++ + ++ + + +++* # peak 1333 # SUP 3.77 Upper HG3 LYS+ 58 - HN GLY 59 4.70 15 0.19 0.44 ++++ ++*+ ++ ++ ++ + # peak 1347 # SUP 8.65 Upper HA ASN 29 - HN LEU 31 4.38 12 0.12 0.26 ++*+++ + + + +++ # peak 1441 # SUP 4.20 Upper HN GLU- 8 - QG2 THR 10 3.76 20 0.39 0.50 ++++*+++++++++++++++ # peak 1449 # SUP 1.40 Upper HN ASP- 54 - HG3 GLN 56 4.67 7 0.09 0.33 + ++ + ++* # peak 1471 # SUP 2.21 Upper HD22 ASN 12 - HB3 ASP- 83 5.50 13 0.15 0.37 + + + *++ +++++++ # peak 1538 # SUP 3.11 Upper HN THR 2 - HN GLU- 3 4.23 10 0.10 0.17 +*+++ + ++ + + # peak 1551 # SUP 3.58 HN GLU- 3 - HN GLY 25 # SUP 5.61 Upper HN GLU- 19 - HN LYS+ 20 4.16 20 0.32 0.40 +++++++++++++++++*++ # peak 1575 # SUP 9.60 Upper HN TYR 22 - QE TYR 22 5.50 7 0.07 0.17 +++ + +*+ # peak 1581 # SUP 7.16 Upper HA GLN 56 - HE22 GLN 56 5.50 17 0.19 0.33 ++++ *+++ +++++++++ # peak 1610 # SUP 5.17 Upper HN GLU- 8 - HN TYR 77 5.12 13 0.13 0.25 ++ ++*++++ ++ ++ # peak 1649 # SUP 3.56 Upper HA ILE 48 - HN VAL 82 4.36 7 0.08 0.31 + + * ++ + + # peak 1657 # SUP 4.27 Upper HA ALA 13 - HD21 ASN 88 5.50 6 0.06 0.31 + * + + ++ # peak 1666 # SUP 2.00 HD21 ASN 88 - HA ASP- 90 # SUP 1.60 Upper HA ALA 13 - HD22 ASN 88 5.50 13 0.19 0.44 *+++++ + +++ + + + # peak 1667 # SUP 3.04 HD22 ASN 88 - HA ASP- 90 # SUP 0.75 HB THR 11 - HD22 ASN 88 # SUP 1.16 Upper HN GLU- 89 - HN ASP- 90 3.77 6 0.08 0.34 *+ ++ + + # peak 1673 # SUP 4.57 Upper HN ASN 12 - QG GLU- 89 5.50 9 0.11 0.33 +++ + ++ + *+ # peak 1698 # SUP 1.50 Upper HB2 LEU 7 - HN LYS+ 20 4.81 11 0.12 0.23 +*+++ ++++ + + # peak 1726 # SUP 1.22 HG LEU 7 - HN LYS+ 20 # SUP 1.56 QG2 THR 10 - HN LYS+ 20 # SUP 1.19 Upper HN GLY 25 - HB3 LEU 68 5.48 10 0.11 0.27 + +*++ + + +++ # peak 1738 # SUP 5.89 QG2 THR 2 - HN GLY 25 # SUP 1.38 Upper HB3 LYS+ 20 - HN TYR 22 5.50 7 0.07 0.21 * + +++ + + # peak 1751 # SUP 5.25 HG3 LYS+ 20 - HN TYR 22 # SUP 3.88 Upper HN LEU 37 - QG1 VAL 38 4.25 7 0.06 0.24 + + + ++ +* # peak 1752 # SUP 4.29 HN LEU 37 - QG2 VAL 43 # SUP 3.74 HN LEU 37 - QG2 THR 41 # SUP 0.66 Upper HN ASP- 44 - HB3 MET 46 5.13 15 0.17 0.38 +++ +++++ +*++ ++ + # peak 1776 # SUP 4.39 Upper HG2 GLU- 36 - HN THR 41 5.50 13 0.14 0.37 + ++++* ++ ++++ + # peak 1782 # SUP 5.29 Upper HN ILE 48 - QB ALA 81 5.09 12 0.16 0.43 ++ ++++ ++++ +* # peak 1786 # SUP 1.35 HN ILE 48 - HB3 LEU 50 # SUP 2.24 Upper HN LEU 50 - HG2 LYS+ 58 4.56 17 0.27 0.49 +++++ ++++++++++* + # peak 1794 # SUP 2.88 QG2 THR 10 - HN LEU 50 # SUP 1.16 HG LEU 28 - HN LEU 50 # SUP 0.39 Upper QG2 THR 10 - HN PHE 51 4.83 18 0.21 0.36 + +++++*++++++++++ + # peak 1809 # SUP 1.86 HN PHE 51 - HB3 LYS+ 58 # SUP 0.79 Upper QG2 THR 10 - HN PHE 51 4.52 20 0.37 0.67 ++++++++++++++++*+++ # peak 1813 # SUP 1.86 HB3 LEU 7 - HN PHE 51 # SUP 0.24 Upper QD1 LEU 50 - HN GLY 53 5.50 10 0.10 0.34 +++ * + + + + + + # peak 1817 # SUP 1.27 Upper HB3 LYS+ 66 - HN LEU 68 5.50 16 0.20 0.38 ++++ + ++* + +++++++ # peak 1845 # SUP 2.27 QB GLU- 3 - HN LEU 68 # SUP 0.02 Upper HN ASP- 70 - QD2 LEU 71 5.30 11 0.13 0.29 +++ + ++ *++++ # peak 1852 # SUP 7.17 Upper QB ALA 24 - HN ASP- 70 5.05 12 0.13 0.33 + + +++ ++*+++ + # peak 1854 # SUP 2.05 Upper HA ALA 24 - HN ASP- 70 5.50 17 0.17 0.26 ++++++++ ++++ *++++ # peak 1855 # SUP 2.73 HA2 GLY 25 - HN ASP- 70 # SUP 1.60 Upper HN VAL 73 - HB2 ARG+ 74 5.49 14 0.23 0.73 * ++ +++ ++++++++ # peak 1858 # SUP 3.79 HG2 LYS+ 58 - HN VAL 73 # SUP 0.24 Upper HB3 PHE 51 - HN ILE 79 5.50 7 0.12 0.74 + * + +++ + # peak 1873 # SUP 2.09 Upper HB2 GLN 49 - HN ALA 81 5.50 12 0.14 0.32 +* + +++ ++ + ++ + # peak 1879 # SUP 0.02 HG2 MET 46 - HN ALA 81 # SUP 0.02 HN ALA 81 - HB VAL 84 # SUP 0.02 Upper QA GLY 87 - HN ASP- 90 5.50 8 0.12 0.54 +++ *+ + ++ # peak 1899 # SUP 1.27 QA GLY 86 - HN ASP- 90 # SUP 0.22 Upper QG2 ILE 79 - HG13 ILE 79 3.09 10 0.08 0.15 + ++ +++ ++ * + # peak 87 # SUP 5.73 Upper HA ILE 79 - HB ILE 79 2.41 16 0.27 0.57 + +++ ++++++++*+ ++ # peak 96 # SUP 6.70 Upper HA VAL 4 - QB ALA 24 3.22 19 0.29 0.47 ++++++*++++++++++++ # peak 258 # SUP 4.90 Upper HA LEU 37 - QD1 LEU 37 3.48 14 0.34 0.54 + +++ +++* ++++++ # peak 473 # SUP 6.17 HA LEU 37 - QG1 VAL 39 # SUP 1.93 Upper HB3 LEU 37 - HG LEU 37 2.64 12 0.21 0.39 ++ ++ +++ ++ * ++ # peak 492 # SUP 5.98 Upper HA LEU 37 - QD1 LEU 37 3.61 14 0.32 0.49 + +++ ++++ ++*+++ # peak 499 # SUP 6.17 Upper HA LEU 37 - QD2 LEU 37 2.91 16 0.31 0.71 +++++ +*+++ ++++++ # peak 502 # SUP 6.43 Upper HA LEU 61 - HG LEU 61 3.51 7 0.12 0.65 + * + + ++ + # peak 545 # SUP 5.66 Upper HA LEU 71 - QD2 LEU 71 2.92 10 0.16 0.38 +++ + + + +*++ # peak 590 # SUP 5.81 Upper HG LEU 7 - QD1 LEU 50 2.83 12 0.19 0.99 ++ + + +++++++* # peak 660 # SUP 0.98 QD1 LEU 50 - HB3 LYS+ 58 # SUP 0.39 HB2 LEU 7 - QD1 LEU 50 # SUP 2.35 Upper HA GLU- 36 - HG2 GLU- 36 3.63 18 0.13 0.17 ++++++ *+++++++++++ # peak 889 # SUP 6.40 Upper HG LEU 68 - HB VAL 73 4.78 9 0.10 0.43 * ++ + + ++ ++ # peak 1100 # SUP 2.96 Upper HN LEU 68 - HG LEU 68 3.68 7 0.16 0.57 ++ ++ * + + # peak 1112 # SUP 6.71 Upper HB3 MET 26 - HG LEU 68 4.16 6 0.07 0.26 +* + + + + # peak 1132 # SUP 1.50 Upper HG LEU 68 - HB2 LYS+ 69 4.73 20 0.58 0.83 +++++++++*++++++++++ # peak 1133 # SUP 2.75 HB2 LEU 50 - HG LEU 68 # SUP 0.02 Upper HN VAL 4 - HB VAL 4 3.51 10 0.10 0.14 ++ * ++ ++ + + + # peak 1163 # SUP 4.86 HN GLU- 3 - HB VAL 4 # SUP 3.92 Upper HB VAL 4 - QG LYS+ 21 3.88 11 0.09 0.16 * ++ + + + +++++ # peak 1177 # SUP 2.87 HB VAL 4 - HB3 LYS+ 21 # SUP 2.00 Upper HB2 TYR 5 - HN ASP- 6 3.84 20 0.44 0.53 +++++++++++++*++++++ # peak 1197 # SUP 7.14 HB2 TYR 5 - HN GLY 76 # SUP 3.14 Upper HB3 TYR 5 - HA ASP- 6 3.93 20 0.35 0.40 +++++++++++++++++*++ # peak 1207 # SUP 4.00 Upper HA ASP- 6 - HB2 LEU 7 4.74 20 0.34 0.55 +++++++++++++++++*++ # peak 1221 # SUP 3.67 Upper QD1 LEU 50 - QD PHE 51 4.15 18 0.27 0.64 ++++ ++++++++ +++*++ # peak 1241 # SUP 5.48 QD TYR 5 - QD1 LEU 50 # SUP 0.62 Upper HN GLU- 8 - QD1 LEU 50 4.59 20 0.55 0.80 ++++++++++++*+++++++ # peak 1243 # SUP 1.70 QD1 LEU 50 - HN LEU 71 # SUP 1.21 Upper HB ILE 9 - HN MET 18 4.46 14 0.14 0.32 ++ ++ * + +++++ +++ # peak 1254 # SUP 4.32 Upper QG2 THR 10 - HN THR 11 3.95 20 0.32 0.37 +++++*++++++++++++++ # peak 1282 # SUP 4.14 Upper HB2 ASN 12 - QG1 VAL 82 4.10 9 0.09 0.35 + + +* ++++ + # peak 1296 # SUP 3.75 Upper HN GLU- 89 - HB3 ASP- 90 3.64 20 0.46 0.66 ++++++++++++++++++*+ # peak 1326 # SUP 2.91 HN ALA 13 - HB3 ASP- 90 # SUP 0.43 Upper HB3 ASP- 90 - QE PHE 91 4.12 12 0.13 0.41 + +++ + + ++* ++ + # peak 1327 # SUP 2.70 Upper HB3 PHE 16 - HD3 PRO 17 3.79 18 0.30 0.42 ++*++++++++++ ++++ + # peak 1330 # SUP 6.38 Upper HA MET 18 - HG2 GLU- 19 3.60 10 0.14 0.29 + + + ++ +* +++ # peak 1366 # SUP 2.98 Upper QG2 THR 10 - QB MET 18 3.84 18 0.20 0.35 + ++*++++++ ++++++++ # peak 1371 # SUP 4.26 Upper HA ARG+ 47 - QG2 ILE 48 3.79 15 0.53 0.94 +++++++ + +++ ++*+ # peak 1374 # SUP 4.49 HA ARG+ 47 - QD1 LEU 61 # SUP 0.86 Upper HN MET 18 - QG MET 18 3.93 16 0.15 0.31 ++++++* ++ ++++ +++ # peak 1378 # SUP 3.73 Upper HN GLU- 19 - HG3 GLU- 19 3.83 12 0.15 0.35 +++++ ++++ * ++ # peak 1392 # SUP 7.11 Upper HG2 GLU- 19 - HN LYS+ 20 4.48 19 0.23 0.29 +++++++++++++*+++++ # peak 1395 # SUP 7.17 Upper HN GLU- 19 - HB2 GLU- 19 3.45 20 0.22 0.27 ++++++++++++++++++*+ # peak 1398 # SUP 7.21 Upper HA ASP- 6 - HB2 LYS+ 21 5.02 8 0.09 0.18 ++ ++ *+ + + # peak 1450 # SUP 6.69 Upper QD LYS+ 32 - QD1 ILE 48 3.35 13 0.14 0.42 ++ ++++*+ +++++ # peak 1459 # SUP 0.29 QD LYS+ 21 - QD1 LEU 31 # SUP 0.46 QD1 LEU 31 - QD LYS+ 32 # SUP 2.39 Upper QD LYS+ 32 - HE3 LYS+ 33 2.81 15 0.21 0.89 * + + +++++ +++++++ # peak 1460 # SUP 1.67 Upper HN LYS+ 21 - QG LYS+ 21 3.86 19 0.19 0.27 ++++++++ +++++++++*+ # peak 1464 # SUP 8.26 Upper HA TYR 22 - HG3 PRO 23 4.17 20 0.44 0.56 +++++++++++++++++*++ # peak 1490 # SUP 6.07 Upper HG3 PRO 23 - QB ALA 24 4.41 14 0.24 0.61 ++++ *++++++ +++ # peak 1498 # SUP 3.77 HG3 PRO 23 - QD1 LEU 31 # SUP 0.99 Upper HA2 GLY 25 - HA SER 67 5.05 14 0.19 0.37 + + ++++++ +++ + +* # peak 1530 # SUP 3.39 Upper HG3 PRO 23 - HN ALA 24 5.10 13 0.19 0.33 +++ ++++ ++ ++ +* # peak 1535 # SUP 4.66 Upper HA2 GLY 25 - HN LYS+ 69 4.80 20 0.31 0.42 ++++++++++++*+++++++ # peak 1557 # SUP 2.28 Upper HG2 MET 26 - HN LEU 31 4.17 6 0.07 0.33 ++*+ + + # peak 1563 # SUP 2.30 Upper HA LEU 28 - QD2 LEU 31 4.23 7 0.09 0.30 ++ + + * + + # peak 1662 # SUP 2.15 HD3 PRO 23 - QD2 LEU 31 # SUP 1.09 QD2 LEU 31 - HA GLU- 36 # SUP 1.06 Upper QD2 LEU 31 - HG LEU 35 3.16 6 0.08 0.45 + + + *+ + # peak 1669 # SUP 1.50 QD2 LEU 31 - HB2 LEU 35 # SUP 2.66 QD2 LEU 31 - HG2 LYS+ 32 # SUP 5.32 Upper HA LYS+ 32 - HG3 LYS+ 32 3.61 19 0.34 0.44 +++++ +++*++++++++++ # peak 1674 # SUP 5.75 Upper HN LYS+ 33 - QG LYS+ 33 3.63 19 0.28 0.36 +*+++++ ++++++++++++ # peak 1726 # SUP 7.62 Upper QG LYS+ 33 - HN GLU- 36 4.28 13 0.15 0.62 + +++ +*+ + + ++ ++ # peak 1727 # SUP 1.49 QG LYS+ 33 - HN LEU 37 # SUP 0.67 Upper QE TYR 22 - HD3 LYS+ 34 4.48 11 0.10 0.20 +++ + +++ +* ++ # peak 1731 # SUP 5.74 Upper HA LYS+ 33 - HD3 LYS+ 34 3.81 20 0.46 0.56 +++++++++++++++++*++ # peak 1732 # SUP 4.37 Upper HN LYS+ 34 - HG2 LYS+ 34 3.93 11 0.12 0.25 ++* ++ + +++++ # peak 1765 # SUP 9.21 Upper HG2 LYS+ 34 - HN LEU 35 5.15 6 0.07 0.21 + * + +++ # peak 1766 # SUP 7.33 Upper HN LYS+ 34 - HG3 LYS+ 34 3.97 15 0.17 0.40 +++ + ++++ *++++++ # peak 1767 # SUP 8.55 Upper HB3 LYS+ 34 - QD2 LEU 35 3.31 13 0.17 0.35 +++ +++*++ + + ++ # peak 1787 # SUP 4.41 HB ILE 9 - QD2 LEU 35 # SUP 0.36 Upper HN LEU 35 - HG LEU 35 3.87 7 0.07 0.25 + + ++ + + * # peak 1798 # SUP 8.38 Upper QD2 LEU 35 - HN VAL 39 4.69 9 0.12 0.40 + *+ +++ ++ + # peak 1805 # SUP 4.17 Upper HA GLU- 36 - QD2 LEU 37 3.96 20 0.42 0.54 ++++++++++*+++++++++ # peak 1812 # SUP 5.68 HA GLU- 36 - QG2 VAL 38 # SUP 3.11 Upper HG3 GLU- 36 - HB2 LEU 37 3.67 19 0.22 0.58 +++++++*++++++++ +++ # peak 1818 # SUP 4.38 Upper HN LEU 35 - HA GLU- 36 4.79 7 0.06 0.18 + ++ + * ++ # peak 1824 # SUP 6.18 HA GLU- 36 - HN ASP- 44 # SUP 2.28 Upper HB2 GLU- 36 - HN VAL 39 5.32 19 0.27 0.40 ++++++*+++++ +++++++ # peak 1829 # SUP 5.31 Upper HB3 LEU 37 - HN VAL 38 4.08 11 0.12 0.28 +*++ + ++++ + + # peak 1839 # SUP 8.30 HB3 LEU 37 - HN THR 41 # SUP 1.94 Upper HN LEU 37 - HG LEU 37 3.38 8 0.08 0.27 + + + + + ++* # peak 1842 # SUP 7.81 Upper QD2 LEU 37 - HN VAL 39 4.27 8 0.12 0.49 *+ + +++ + + # peak 1847 # SUP 6.66 Upper HA GLU- 89 - QG GLU- 89 3.19 9 0.07 0.17 + + + +*++ ++ # peak 1852 # SUP 2.32 HB2 GLU- 36 - HA LEU 37 # SUP 5.73 Upper HB VAL 38 - HN VAL 39 3.18 10 0.10 0.26 + ++ + ++ + *+ + # peak 1861 # SUP 6.99 Upper HN VAL 38 - QG1 VAL 39 3.65 10 0.10 0.34 + + ++ +*++ ++ # peak 1876 # SUP 4.92 QG1 VAL 39 - HN THR 41 # SUP 5.68 Upper QG2 VAL 39 - HB3 ASP- 83 3.70 9 0.10 0.30 + + + ++ + +*+ # peak 1885 # SUP 1.94 Upper QD2 LEU 37 - HA2 GLY 40 5.18 7 0.10 0.50 + + + + + *+ # peak 1899 # SUP 1.88 QG2 VAL 38 - HA2 GLY 40 # SUP 2.29 Upper HA1 GLY 40 - QG2 THR 41 5.20 14 0.17 0.42 ++ ++ ++++ +++ *++ # peak 1901 # SUP 3.09 Upper HA THR 41 - HN THR 42 3.07 20 0.28 0.45 ++++++++++++*+++++++ # peak 1905 # SUP 3.58 Upper HB VAL 43 - HN ASP- 44 3.64 7 0.12 0.40 * + ++ + ++ # peak 1943 # SUP 5.06 Upper HA SER 45 - QG2 VAL 84 3.11 8 0.11 0.51 ++ + * +++ + # peak 1976 # SUP 2.97 HA SER 45 - QG1 VAL 84 # SUP 3.84 Upper HB3 MET 46 - HD3 ARG+ 47 4.63 20 0.28 0.68 ++++++++++++++++++*+ # peak 1999 # SUP 6.09 Upper HD2 ARG+ 47 - QG1 VAL 82 4.07 7 0.12 0.47 ++ + * + + + # peak 2036 # SUP 2.26 HD2 ARG+ 47 - QD1 ILE 48 # SUP 4.22 Upper HG3 ARG+ 47 - QG1 VAL 84 2.99 18 0.17 0.26 ++++++++++ +++++*++ # peak 2037 # SUP 4.95 HG3 ARG+ 47 - QG2 VAL 84 # SUP 4.79 Upper HG3 ARG+ 47 - HN ILE 48 4.06 7 0.06 0.21 + + ++ *++ # peak 2057 # SUP 6.40 Upper QG2 ILE 48 - HB3 LEU 50 3.66 7 0.11 0.41 + + * + ++ + # peak 2139 # SUP 1.04 HB3 LEU 50 - QD1 LEU 61 # SUP 0.75 Upper HB3 PHE 51 - HA ASP- 55 3.86 13 0.17 0.46 + +++ ++ ++*++ + + # peak 2143 # SUP 2.96 Upper HA PHE 51 - QE TYR 77 4.37 10 0.13 0.46 + +++ +++ ++ * # peak 2149 # SUP 0.73 HA PHE 51 - HE22 GLN 56 # SUP 1.05 Upper HN GLN 56 - HG2 GLN 56 3.68 13 0.14 0.49 + + + +++* +++++ + # peak 2189 # SUP 6.19 HN ASP- 55 - HG2 GLN 56 # SUP 5.19 Upper HG2 GLN 56 - HN LEU 57 4.48 14 0.21 0.51 ++ + *++ + +++++ ++ # peak 2190 # SUP 7.95 Upper HG3 GLN 56 - HN LEU 57 4.47 18 0.36 0.91 ++++ +++++ +++++++*+ # peak 2194 # SUP 7.87 Upper HA LYS+ 58 - HG2 LYS+ 58 3.31 6 0.10 0.46 + + +* + + # peak 2240 # SUP 9.00 Upper HB2 LYS+ 58 - HG2 LYS+ 58 2.85 11 0.11 0.21 + * ++ ++ + ++++ # peak 2244 # SUP 6.73 Upper HA LYS+ 58 - HE2 LYS+ 58 4.03 6 0.08 0.28 + + + + *+ # peak 2255 # SUP 7.32 Upper HE3 LYS+ 58 - QE TYR 77 4.99 7 0.08 0.31 + * + + + ++ # peak 2264 # SUP 3.12 Upper QD1 LEU 57 - HA1 GLY 59 4.92 6 0.05 0.19 + ++ + + * # peak 2298 # SUP 3.63 Upper QD2 LEU 57 - HA1 GLY 59 4.45 10 0.10 0.15 ++ * ++ ++ + ++ # peak 2299 # SUP 6.52 Upper HG2 GLU- 60 - QG2 THR 62 3.91 6 0.10 0.43 ++ + ++ * # peak 2301 # SUP 3.66 Upper HB3 GLN 49 - HG2 GLU- 60 4.26 14 0.16 0.43 ++++ +++ +++ + *+ + # peak 2302 # SUP 2.23 Upper HN GLU- 60 - HG3 GLU- 60 4.42 8 0.08 0.18 +*+++ ++ + # peak 2307 # SUP 4.78 Upper HG3 GLU- 60 - HN THR 62 4.75 12 0.14 0.51 +++ +* ++ ++++ + # peak 2310 # SUP 3.51 Upper QB GLU- 60 - HN LEU 61 3.71 6 0.07 0.27 ++ + * + + # peak 2314 # SUP 6.22 Upper HB2 LEU 61 - HG LEU 61 2.70 6 0.08 0.32 + + + +* + # peak 2319 # SUP 5.98 Upper HN LEU 50 - QD1 LEU 61 4.94 6 0.12 0.53 + + + * + + # peak 2326 # SUP 2.20 Upper QD1 LEU 28 - HA1 GLY 64 3.92 11 0.13 0.29 +++ +++ + + +*+ # peak 2345 # SUP 9.29 Upper HG3 LYS+ 66 - QD LYS+ 69 2.60 20 0.50 0.66 ++++++++++++++*+++++ # peak 2371 # SUP 2.52 HG2 LYS+ 66 - QD LYS+ 69 # SUP 1.37 Upper HB2 LYS+ 66 - QD2 LEU 71 3.87 6 0.06 0.20 + + + * ++ # peak 2386 # SUP 4.02 Upper HN LYS+ 66 - HG3 LYS+ 66 4.11 20 0.18 0.24 +*++++++++++++++++++ # peak 2393 # SUP 6.57 HN LYS+ 66 - HG2 LYS+ 66 # SUP 6.13 Upper HN LEU 28 - HG LEU 71 4.10 9 0.12 0.44 + + + +++ +*+ # peak 2434 # SUP 0.75 Upper HA SER 67 - QD2 LEU 71 4.18 16 0.17 0.31 +++ ++++++*+++++ + # peak 2436 # SUP 4.12 HA SER 27 - QD2 LEU 71 # SUP 0.46 Upper HN ASP- 63 - QD2 LEU 71 4.05 8 0.07 0.22 + + + ++ ++ * # peak 2437 # SUP 1.32 Upper HB3 LEU 28 - HG LEU 71 3.24 10 0.25 0.67 ++ + + +*+ +++ # peak 2454 # SUP 0.75 Upper QD1 LEU 50 - HA1 GLY 72 4.44 9 0.20 0.73 + ++++ + * + + # peak 2455 # SUP 2.27 HG LEU 71 - HA1 GLY 72 # SUP 3.71 Upper QD1 LEU 50 - HA2 GLY 72 4.61 12 0.26 0.57 + ++++ + + + +++* # peak 2456 # SUP 2.27 Upper QG2 VAL 73 - HA ARG+ 74 4.46 7 0.07 0.32 + + *++++ # peak 2482 # SUP 3.53 Upper HG LEU 57 - HA GLU- 60 4.84 19 0.25 0.41 ++++++++++ +++++*+++ # peak 2511 # SUP 1.00 Upper HN ASP- 75 - HB2 ASP- 75 3.44 6 0.06 0.20 * + ++ + + # peak 2525 # SUP 5.02 HB2 ASP- 75 - HN TYR 77 # SUP 3.22 Upper HA ARG+ 78 - HB ILE 79 4.24 6 0.06 0.31 * +++ ++ # peak 2551 # SUP 5.43 Upper HN ILE 79 - HG13 ILE 79 4.14 13 0.16 0.32 +++++++ + +++*+ # peak 2600 # SUP 7.45 Upper QD1 ILE 48 - HA ALA 81 3.34 14 0.26 0.46 *++++++ + ++++ + + # peak 2624 # SUP 2.27 Upper HA VAL 82 - QG1 VAL 82 3.04 20 0.17 0.18 +++++++++*++++++++++ # peak 2626 # SUP 3.25 Upper QG1 VAL 82 - HA VAL 84 3.47 19 0.33 0.55 ++++++++++++++*++++ # peak 2658 # SUP 1.74 Upper QG1 VAL 82 - HB VAL 84 4.02 19 0.32 0.46 ++ ++++++*++++++++++ # peak 2662 # SUP 1.74 Upper QD TYR 5 - HB2 LYS+ 69 4.83 12 0.11 0.27 +++++++ ++ + +* # peak 55 # SUP 2.53 Upper HN GLY 53 - QE TYR 77 4.29 20 0.37 0.56 ++++*+++++++++++++++ # peak 84 # SUP 5.04 Upper QE TYR 5 - QD1 LEU 68 3.90 20 0.36 0.57 ++++++++*+++++++++++ # peak 104 # SUP 5.63 QE TYR 5 - QD1 LEU 50 # SUP 0.75 QE TYR 5 - QD1 LEU 7 # SUP 0.70 Upper QD PHE 16 - HD3 PRO 17 4.45 17 0.19 0.42 + +++++++++++ +++* + # peak 110 # SUP 7.82 Upper QB ASP- 15 - QD PHE 16 4.22 6 0.09 0.45 + + + + + * # peak 115 # SUP 4.22 Upper QD1 LEU 7 - QE TYR 22 3.34 18 0.23 0.39 +++++*++++++++++ ++ # peak 144 # SUP 6.12 Upper HA PHE 51 - QE PHE 51 4.62 11 0.10 0.24 + +++ ++ + +* + + # peak 149 # SUP 4.13 Upper QD PHE 51 - HB2 HIS 80 4.37 8 0.13 0.37 * + + + + +++ # peak 161 # SUP 3.33 QD PHE 51 - QB TYR 77 # SUP 2.26 Upper HA1 GLY 53 - QE TYR 77 4.96 15 0.18 0.37 ++++ +*+ ++ ++++++ # peak 182 # SUP 1.60 Upper HB2 GLN 49 - HD2 HIS 80 4.23 6 0.05 0.27 +++ *+ + # peak 199 # SUP 4.77 Upper HD2 HIS 80 - QG1 VAL 82 3.13 9 0.10 0.24 + ++*+ + + + + # peak 201 # SUP 1.77 QD1 ILE 79 - HD2 HIS 80 # SUP 3.50 Upper HA ASN 12 - HD2 HIS 80 4.69 20 0.48 0.71 +++++++++*++++++++++ # peak 202 # SUP 0.75 HA GLN 49 - HD2 HIS 80 # SUP 2.08 HA ILE 79 - HD2 HIS 80 # SUP 5.05 HA THR 10 - HD2 HIS 80 # SUP 1.84 Upper HB2 ASN 12 - HE1 HIS 80 4.79 7 0.07 0.35 ++ + + * ++ # peak 204 # SUP 2.70 Upper HE1 HIS 80 - QG1 VAL 82 4.17 19 0.38 0.58 ++ +++++++++++*+++++ # peak 205 # SUP 1.97 QD1 ILE 79 - HE1 HIS 80 # SUP 2.59 Upper QG2 THR 10 - HE1 HIS 80 4.50 20 0.52 0.61 +++++++++++++*++++++ # peak 206 # SUP 6.07 HE1 HIS 80 - QB ALA 81 # SUP 2.69 Upper HB THR 10 - HE1 HIS 80 3.80 10 0.11 0.25 + + + + *++++ + # peak 207 # SUP 1.53 Upper HA PHE 91 - QE PHE 91 4.42 20 0.31 0.46 +++++++++++++*++++++ # peak 214 # SUP 4.37 Upper HB VAL 82 - QD PHE 91 4.83 18 0.24 0.58 ++++ ++++++*++ +++++ # peak 230 # SUP 1.99 QB GLU- 89 - QD PHE 91 # SUP 0.71 Upper QD PHE 91 - HA LYS+ 92 5.05 19 0.36 0.72 ++++++++++* ++++++++ # peak 234 # SUP 1.62 HA THR 85 - QD PHE 91 # SUP 0.47 HB THR 85 - QD PHE 91 # SUP 0.72 Angle PSI TYR 5 112.00 140.00 7 4.51 7.91 * + + ++ + + Angle PSI ASP- 6 116.00 142.00 13 6.70 10.96 ++++ ++ *++ + ++ + Angle PSI LEU 7 129.00 155.00 7 4.37 7.76 + + ++ * + + Angle PHI ILE 9 234.00 264.00 16 6.40 10.30 +++* + +++ ++++++++ Angle PSI ASN 29 308.80 328.80 12 5.85 9.53 +*+++ + ++ ++++ Angle PHI ASP- 30 284.00 304.00 7 3.80 7.79 + + + * + ++ Angle PSI LEU 31 311.50 331.50 9 4.59 6.70 ++++ * ++ ++ Angle PHI LEU 35 283.00 303.00 6 2.52 7.81 * + + + ++ Angle PHI THR 62 83.00 103.00 10 5.96 13.94 +++ + ++ ++ + * Angle PHI SER 67 226.00 284.00 11 4.27 7.89 ++ ++ + + + ++*+ Angle PHI ASP- 70 282.00 302.00 16 5.84 9.02 ++*++ ++ + ++++++ ++ Angle PSI TYR 77 118.00 156.00 16 6.67 10.39 ++ ++++++++++ + ++ * Angle PHI ALA 81 234.00 262.00 20 7.11 9.29 +*++++++++++++++++++ Angle PSI ALA 81 116.00 148.00 9 4.82 8.54 + ++++ * + ++ Angle PSI ASP- 83 112.00 140.00 7 3.96 6.58 + + * ++++ Angle PSI ASN 88 124.00 160.00 15 5.84 9.14 +++ ++*+ ++ ++++ ++ 237 violated distance constraints. 16 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.90 +/- 0.29 A (0.47..1.53 A) Average heavy atom RMSD to mean : 1.29 +/- 0.22 A (0.93..1.76 A)