Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.93 128 96.5 1.49 29 32.9 0.45 22 282.4 20.28 2 52.78 127 95.5 1.07 33 37.7 0.47 20 278.5 17.99 3 52.79 127 98.1 1.49 36 34.7 0.42 16 227.0 19.99 4 53.20 127 96.5 1.20 33 33.4 0.46 20 264.8 14.68 5 53.35 126 94.9 1.42 27 33.3 0.40 20 269.0 19.98 6 53.72 124 96.6 1.01 37 37.3 0.42 20 258.6 16.11 7 54.16 127 98.6 1.37 36 35.5 0.55 17 246.6 19.43 8 54.62 130 98.2 0.96 52 39.4 0.39 17 259.7 16.16 9 54.77 136 98.6 1.16 38 34.6 0.56 16 251.6 18.42 10 54.91 131 96.0 1.11 40 38.1 0.70 15 201.4 18.44 11 55.32 126 98.9 1.47 37 35.5 0.45 20 248.3 16.01 12 55.48 129 98.6 1.10 37 37.1 0.59 17 233.5 18.86 13 55.90 132 97.0 0.93 36 38.8 0.53 23 307.5 23.11 14 56.12 130 100.5 1.04 39 38.3 0.45 18 252.3 15.10 15 56.24 123 97.6 1.35 41 35.3 0.48 14 245.6 18.36 16 56.57 129 97.0 1.42 36 38.6 0.50 20 242.5 18.76 17 56.90 129 100.1 1.02 43 39.8 0.49 21 279.5 15.47 18 57.01 135 99.8 1.20 37 38.4 0.58 20 260.8 13.16 19 57.27 132 99.1 1.38 45 39.4 0.41 18 257.1 15.18 20 57.35 139 102.8 1.34 40 35.3 0.50 17 203.7 11.01 Ave 55.02 129 98.1 1.23 38 36.7 0.49 19 253.5 17.32 +/- 1.62 4 1.9 0.19 5 2.2 0.07 2 24.6 2.75 Min 51.93 123 94.9 0.93 27 32.9 0.39 14 201.4 11.01 Max 57.35 139 102.8 1.49 52 39.8 0.70 23 307.5 23.11 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 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 3.98 16 0.34 0.42 ++*+ + ++++++ +++++ # peak 4 # SUP 4.39 Upper HN VAL 4 - HN GLY 25 5.00 12 0.32 0.42 ++ + + ++++++ * + # peak 12 # SUP 4.57 Upper HA ARG+ 47 - HN GLN 49 5.32 13 0.40 0.65 ++ ++ + +++ ++++* # peak 128 # SUP 1.77 HN GLN 49 - HA LEU 61 # SUP 0.50 Upper HN ASP- 6 - HG LEU 7 4.91 8 0.18 0.39 ++ + ++* + + # peak 247 # SUP 3.67 HN ASP- 6 - HB2 LEU 7 # SUP 5.71 Upper HN ASP- 63 - QD2 LEU 71 3.72 18 0.53 0.73 ++ ++++*++++++++ +++ # peak 313 # SUP 1.30 Upper HG3 LYS+ 34 - HN GLU- 36 5.34 18 0.51 0.70 + ++++++++++*++++++ # peak 362 # SUP 0.02 HN GLU- 36 - HG LEU 61 # SUP 0.02 HD3 LYS+ 20 - HN GLU- 36 # SUP 0.02 HN GLU- 36 - HG2 ARG+ 47 # SUP 0.02 QG2 THR 10 - HN GLU- 36 # SUP 0.02 Upper HB3 LEU 28 - HN ASP- 30 5.07 14 0.36 0.57 +++ *++++++ + +++ # peak 403 # SUP 2.60 Upper HN TYR 22 - QD1 LEU 31 3.97 20 0.56 0.77 ++*+++++++++++++++++ # peak 428 # SUP 1.72 HN TYR 22 - QB ALA 24 # SUP 0.87 Upper HG LEU 7 - HN TYR 22 4.31 11 0.24 0.56 +++* +++ + + + + # peak 434 # SUP 3.01 HB VAL 4 - HN TYR 22 # SUP 3.86 Upper QA GLY 87 - HN GLU- 89 4.56 16 0.41 0.85 +++++ + +++ +++++*+ # peak 449 # SUP 1.92 QA GLY 86 - HN GLU- 89 # SUP 0.77 Upper HN MET 46 - HG2 MET 46 4.09 16 0.40 0.82 ++ +++++*++++ ++++ # peak 563 # SUP 6.69 Upper HN ASP- 54 - HA ASP- 55 3.52 18 0.46 0.85 ++++++*++++ + ++++++ # peak 573 # SUP 4.10 Upper HN ARG+ 78 - HG13 ILE 79 4.33 12 0.33 0.55 ++ + *+++ + + +++ # peak 628 # SUP 5.16 QG2 THR 10 - HN ARG+ 78 # SUP 2.35 Upper HN LYS+ 66 - HB2 ASP- 70 4.04 6 0.25 0.48 + * + + + + # peak 655 # SUP 4.55 HB2 ASP- 63 - HN LYS+ 66 # SUP 3.32 Upper HN LYS+ 66 - QD LYS+ 66 3.70 19 0.42 0.48 +++*++++++++++++ +++ # peak 656 # SUP 6.12 HN LYS+ 66 - QD LYS+ 69 # SUP 3.15 Upper HN ASP- 52 - HG3 GLN 56 4.62 7 0.22 0.48 ++ * ++ ++ # peak 675 # SUP 1.22 Upper HN LYS+ 34 - HB3 LEU 35 5.17 11 0.23 0.73 + + + + ++++ *++ # peak 693 # SUP 7.70 Upper HN VAL 82 - HB VAL 82 3.50 7 0.14 0.37 + + + + * ++ # peak 731 # SUP 3.71 Upper HG2 ARG+ 47 - HN VAL 82 4.92 17 0.43 0.57 ++++++++++++ ++ +*+ # peak 743 # SUP 2.86 HB3 GLN 49 - HN VAL 82 # SUP 1.31 QG2 THR 10 - HN VAL 82 # SUP 0.59 Upper HG3 LYS+ 66 - HN LYS+ 69 4.05 20 0.60 0.74 +++*++++++++++++++++ # peak 760 # SUP 4.61 HG2 LYS+ 66 - HN LYS+ 69 # SUP 3.49 Upper HN LYS+ 32 - QD1 LEU 68 4.60 18 0.38 0.51 +++ +++++++ +*++++++ # peak 839 # SUP 0.88 HN LYS+ 32 - QG2 ILE 79 # SUP 0.02 Upper HN LYS+ 33 - HB3 LYS+ 34 4.05 19 0.56 0.80 *+ +++++++++++++++++ # peak 852 # SUP 4.90 Upper HB2 LEU 37 - HN VAL 39 4.32 19 0.60 1.01 +++++*++ +++++++++++ # peak 947 # SUP 5.68 HG LEU 37 - HN VAL 39 # SUP 5.81 HD2 LYS+ 34 - HN VAL 39 # SUP 0.81 Upper HB3 LEU 35 - HN VAL 39 4.81 10 0.30 0.59 ++ *++++ + ++ # peak 951 # SUP 5.91 HB2 LYS+ 20 - HN VAL 39 # SUP 0.57 Upper HN SER 45 - HG3 MET 46 4.63 17 0.43 0.84 +++++++ ++ +++++*++ # peak 1008 # SUP 4.82 Upper HN THR 62 - HB3 ASP- 63 4.85 6 0.22 0.40 + +* ++ + # peak 1084 # SUP 3.37 Upper HB VAL 39 - HN THR 41 3.90 8 0.19 0.66 ++ + ++ * ++ # peak 1092 # SUP 5.74 Upper QG1 VAL 84 - HD21 ASN 88 4.24 6 0.18 0.58 + +++ + * # peak 1106 # SUP 1.71 QG2 VAL 84 - HD21 ASN 88 # SUP 2.30 Upper HD22 ASN 29 - QB ALA 65 5.03 6 0.20 0.47 + + + + *+ # peak 1154 # SUP 3.61 HG LEU 28 - HD22 ASN 29 # SUP 2.24 Upper HB THR 41 - HN THR 42 3.51 12 0.38 0.67 ++ ++++ *+ ++ ++ # peak 1247 # SUP 3.53 HA VAL 39 - HN THR 42 # SUP 2.18 Upper HB2 LEU 37 - HN THR 42 5.01 19 0.59 0.88 ++ +++++++++*+++++++ # peak 1258 # SUP 2.12 Upper HN THR 11 - HN ASN 12 3.97 20 0.54 0.58 +*++++++++++++++++++ # peak 1266 # SUP 4.60 Upper HB VAL 38 - HN GLY 40 4.64 17 0.41 0.69 ++++++*++++ ++++++ # peak 1299 # SUP 4.09 Upper HB2 LEU 37 - HN GLY 40 4.72 6 0.23 0.50 ++ * + ++ # peak 1302 # SUP 3.89 HG LEU 37 - HN GLY 40 # SUP 3.69 Upper HB2 ASP- 52 - HN GLY 53 3.58 10 0.32 0.94 + + +++ *++ ++ # peak 1306 # SUP 2.69 Upper HN GLY 53 - HB3 GLN 56 3.56 13 0.34 0.73 + +++ *++ +++ + ++ # peak 1308 # SUP 2.00 Upper HN GLY 53 - QE TYR 77 3.88 19 0.63 0.88 +++++ ++++++*+++++++ # peak 1310 # SUP 5.18 Upper HG2 LYS+ 58 - HN GLY 59 3.77 6 0.20 0.73 +++ + * + # peak 1334 # SUP 8.56 Upper HG3 LYS+ 58 - HN GLY 59 4.58 11 0.30 0.52 +*+ + + +++ +++ # peak 1347 # SUP 8.75 Upper HN GLU- 8 - QG2 THR 10 3.66 20 0.45 0.56 +*++++++++++++++++++ # peak 1449 # SUP 1.20 HB3 LYS+ 58 - HN LEU 71 # SUP 0.75 Upper HD22 ASN 12 - HB3 ASP- 83 5.43 9 0.26 0.58 +* + ++ + ++ + # peak 1538 # SUP 3.13 Upper HN GLU- 19 - HN LYS+ 20 4.05 18 0.39 0.45 +++++++++*++++ +++ + # peak 1575 # SUP 9.48 Upper HN THR 41 - HN ASP- 44 5.26 20 0.63 1.00 +++++++++++++++++*++ # peak 1593 # SUP 1.01 HN LEU 35 - HN THR 41 # SUP 3.13 Upper HN LEU 50 - HN LEU 61 4.40 9 0.29 0.67 *+ +++++ + + # peak 1616 # SUP 1.65 Upper HN GLU- 8 - HN GLY 76 5.50 14 0.32 0.50 +++ ++++* + +++++ # peak 1648 # SUP 3.82 Upper HA ALA 13 - HD22 ASN 88 5.35 8 0.26 0.70 + + * ++ ++ + # peak 1667 # SUP 3.05 HD22 ASN 88 - HA ASP- 90 # SUP 0.75 HB THR 11 - HD22 ASN 88 # SUP 1.16 HA THR 14 - HD22 ASN 88 # SUP 0.43 Upper HN ALA 24 - HB3 LYS+ 69 5.50 8 0.33 0.86 *+ ++++ + + # peak 1742 # SUP 1.44 HN ALA 24 - QD LYS+ 69 # SUP 1.94 Upper HN ASP- 44 - HB3 MET 46 4.99 8 0.21 0.50 ++* ++ ++ + # peak 1776 # SUP 4.25 Upper HG2 GLU- 36 - HN THR 41 5.39 7 0.24 0.40 + + + + + * + # peak 1782 # SUP 6.36 Upper HN LEU 50 - HG2 LYS+ 58 4.43 15 0.44 0.98 +++++++ + *+ ++++ + # peak 1794 # SUP 3.24 HG LEU 28 - HN LEU 50 # SUP 0.70 QG2 THR 10 - HN LEU 50 # SUP 1.08 Upper HN PHE 51 - HB3 LYS+ 58 4.69 14 0.38 0.56 +++++++ ++* ++++ # peak 1809 # SUP 1.52 QG2 THR 10 - HN PHE 51 # SUP 1.32 Upper HB3 LEU 7 - HN PHE 51 4.40 8 0.32 0.58 +*+ ++ + ++ # peak 1813 # SUP 0.56 QG2 THR 10 - HN PHE 51 # SUP 1.32 HG LEU 28 - HN PHE 51 # SUP 0.36 Upper HN ASP- 52 - QD1 ILE 79 5.50 16 0.41 0.64 ++++++ +++ +++ + ++* # peak 1816 # SUP 0.02 HN ASP- 52 - QD1 LEU 57 # SUP 0.02 HN ASP- 52 - QG2 VAL 73 # SUP 0.02 QG2 ILE 48 - HN ASP- 52 # SUP 0.02 QD2 LEU 35 - HN ASP- 52 # SUP 0.02 Upper HN GLY 72 - HB2 ARG+ 74 5.28 14 0.33 0.66 + +++++ ++*+ ++ ++ # peak 1832 # SUP 1.20 HG3 LYS+ 66 - HN GLY 72 # SUP 0.31 QB ALA 65 - HN GLY 72 # SUP 0.72 HG LEU 28 - HN GLY 72 # SUP 0.63 HG2 LYS+ 66 - HN GLY 72 # SUP 0.37 Upper HB3 LYS+ 66 - HN LEU 68 5.36 7 0.26 0.36 ++ + + + * + # peak 1845 # SUP 2.26 QB GLU- 3 - HN LEU 68 # SUP 0.02 Upper HA ALA 24 - HN ASP- 70 5.50 6 0.25 0.41 * + + + + + # peak 1855 # SUP 2.76 HA2 GLY 25 - HN ASP- 70 # SUP 1.60 Upper HG LEU 50 - HN VAL 73 4.90 19 0.71 1.49 ++*+++++++++ +++++++ # peak 1859 # SUP 1.87 HG LEU 31 - HN VAL 73 # SUP 0.75 Upper QA GLY 87 - HN ASP- 90 5.41 7 0.24 0.64 + * + + ++ + # peak 1899 # SUP 1.27 QA GLY 86 - HN ASP- 90 # SUP 0.22 Upper HA ILE 79 - HB ILE 79 2.40 9 0.30 0.58 ++ + *+++++ # peak 96 # SUP 6.68 Upper HA VAL 4 - QB ALA 24 3.10 17 0.39 0.50 ++ *+++ ++++ +++++++ # peak 258 # SUP 4.75 Upper QD1 LEU 31 - HG LEU 50 3.01 20 0.76 1.17 ++++*+++++++++++++++ # peak 424 # SUP 0.75 Upper HA LEU 37 - QD1 LEU 37 3.36 8 0.31 0.66 ++ +++ + +* # peak 473 # SUP 6.16 HA LEU 37 - QG1 VAL 39 # SUP 1.93 Upper HB3 LEU 37 - HG LEU 37 2.55 11 0.26 0.48 +++ +++ +*+ + + # peak 492 # SUP 5.98 Upper HA LEU 37 - HG LEU 37 3.62 7 0.29 0.63 ++ + * +++ # peak 496 # SUP 6.13 Upper HA LEU 37 - QD1 LEU 37 3.49 9 0.28 0.61 ++ +++*+ ++ # peak 499 # SUP 6.16 Upper HA LEU 37 - QD2 LEU 37 2.81 12 0.37 0.80 ++ + +++ + +++*+ # peak 502 # SUP 6.35 Upper HA LEU 61 - HG LEU 61 3.38 6 0.23 0.87 + + + * + + # peak 545 # SUP 5.00 Upper QD1 LEU 50 - HA LEU 68 3.91 8 0.26 0.58 + +++ + + + * # peak 603 # SUP 2.56 Upper QD1 LEU 50 - HG LEU 68 2.60 19 0.54 0.92 ++++++++++++++*+++ + # peak 604 # SUP 3.80 QD1 LEU 50 - HB2 LEU 68 # SUP 2.99 Upper QD1 LEU 50 - HB3 LEU 68 2.93 19 0.55 0.81 ++++++++*+++++ +++++ # peak 608 # SUP 2.58 Upper QD1 LEU 50 - QD2 LEU 68 2.49 18 0.52 0.75 ++++++++ +++++ ++++* # peak 609 # SUP 2.52 Upper HG LEU 31 - QD1 LEU 50 2.56 6 0.20 0.38 * ++++ + # peak 666 # SUP 2.05 HG LEU 31 - QD1 LEU 68 # SUP 0.71 Upper HG LEU 31 - HB3 LEU 50 3.14 16 0.46 0.93 +++*++++++++ + +++ # peak 667 # SUP 2.21 Upper HA GLU- 36 - HG2 GLU- 36 3.50 10 0.30 0.34 *+ + + + ++ + + + # peak 889 # SUP 6.41 Upper HA THR 62 - QG2 THR 62 2.86 8 0.15 0.37 + + +* + ++ + # peak 943 # SUP 2.56 Upper HN LEU 68 - HG LEU 68 3.55 20 0.61 0.75 +++++++++++*++++++++ # peak 1112 # SUP 6.35 Upper HB2 LEU 50 - HG LEU 68 4.56 15 0.47 0.78 +++++++++ ++ + ++* # peak 1133 # SUP 0.74 HG LEU 68 - HB2 LYS+ 69 # SUP 2.75 Upper HB2 TYR 5 - HN ASP- 6 3.70 20 0.47 0.52 ++++++++++++++++++*+ # peak 1197 # SUP 6.99 HB2 TYR 5 - HN GLY 76 # SUP 2.21 Upper HB3 TYR 5 - HA ASP- 6 3.79 20 0.62 0.70 +++++++++++*++++++++ # peak 1207 # SUP 4.03 Upper HB3 TYR 5 - QD1 LEU 50 3.83 20 0.69 1.35 ++++++++++++++*+++++ # peak 1211 # SUP 1.12 QD1 LEU 50 - HB3 HIS 80 # SUP 1.38 HB3 ASP- 6 - QD1 LEU 50 # SUP 1.65 Upper HA ASP- 6 - HB2 LEU 7 4.58 13 0.33 0.54 + ++++ +++ +++ +* # peak 1221 # SUP 3.56 HB2 LEU 7 - HA GLU- 19 # SUP 0.75 Upper HN GLU- 8 - QD1 LEU 50 4.43 20 0.68 0.84 ++++++++++++++++*+++ # peak 1243 # SUP 2.85 QD1 LEU 50 - HN LEU 71 # SUP 1.16 Upper HB ILE 9 - HN MET 18 4.31 6 0.21 0.43 + * ++ + + # peak 1254 # SUP 4.22 Upper QG2 THR 10 - HN THR 11 3.81 20 0.46 0.51 ++++++*+++++++++++++ # peak 1282 # SUP 4.13 Upper HN GLU- 89 - HB3 ASP- 90 3.51 15 0.47 0.81 + +++++++++ + + +*+ # peak 1326 # SUP 2.60 HN ALA 13 - HB3 ASP- 90 # SUP 0.43 Upper HB3 PHE 16 - HD3 PRO 17 3.66 19 0.47 0.57 *++++++++++++++ ++++ # peak 1330 # SUP 6.38 Upper HA MET 18 - HG2 GLU- 19 3.47 7 0.18 0.43 + ++ + * + + # peak 1366 # SUP 2.98 Upper QG2 THR 10 - QB MET 18 3.71 13 0.34 0.55 +++ +++ + + + + +*+ # peak 1371 # SUP 4.25 Upper HN MET 18 - QG MET 18 3.79 7 0.25 0.46 + + ++ + * + # peak 1378 # SUP 3.74 Upper HN GLU- 19 - HG3 GLU- 19 3.70 13 0.28 0.50 + + ++ ++* + ++++ + # peak 1392 # SUP 7.08 Upper HG2 GLU- 19 - HN LYS+ 20 4.32 19 0.45 0.59 +++++++++++++ ++++*+ # peak 1395 # SUP 7.09 Upper QD LYS+ 32 - HE3 LYS+ 33 2.72 8 0.35 0.91 ++ * +++ + + # peak 1460 # SUP 1.73 Upper HN LYS+ 21 - QG LYS+ 21 3.73 13 0.31 0.40 + + + + ++ +*+++++ # peak 1464 # SUP 8.25 Upper HA TYR 22 - HG3 PRO 23 4.02 20 0.57 0.69 *+++++++++++++++++++ # peak 1490 # SUP 6.06 Upper HG3 PRO 23 - QB ALA 24 4.26 20 0.65 0.91 +++*++++++++++++++++ # peak 1498 # SUP 3.75 HG3 PRO 23 - QD1 LEU 31 # SUP 1.22 Upper HA2 GLY 25 - HA SER 67 4.88 14 0.34 0.58 ++ + +++++++*+ + + # peak 1530 # SUP 2.84 Upper HG3 PRO 23 - HN ALA 24 4.93 17 0.40 0.47 +*++++++++ +++ ++++ # peak 1535 # SUP 4.56 Upper HA2 GLY 25 - HN LYS+ 69 4.63 20 0.56 0.78 ++++++++++++++*+++++ # peak 1557 # SUP 1.32 Upper HA LYS+ 32 - HG3 LYS+ 32 3.49 19 0.52 0.68 ++++++++*++++++++++ # peak 1674 # SUP 5.72 Upper HN LYS+ 33 - QG LYS+ 33 3.51 17 0.40 0.48 ++++*++ ++++++++ ++ # peak 1726 # SUP 7.92 Upper QG LYS+ 33 - HN GLU- 36 4.13 10 0.30 0.57 +++ ++* ++ + + # peak 1727 # SUP 1.48 QG LYS+ 33 - HN LEU 37 # SUP 0.64 Upper HA LYS+ 33 - HD3 LYS+ 34 3.67 20 0.64 1.08 +++++++++++++++++*++ # peak 1732 # SUP 0.02 HD3 LYS+ 34 - HA VAL 38 # SUP 0.02 Upper HN LYS+ 34 - HG2 LYS+ 34 3.79 6 0.25 0.71 *+ + + ++ # peak 1765 # SUP 9.21 Upper HN LYS+ 34 - HG3 LYS+ 34 3.83 15 0.34 0.62 + +++++++++++*++ # peak 1767 # SUP 8.56 Upper HB3 LYS+ 34 - QD2 LEU 35 3.20 9 0.27 0.57 +* + ++ + + ++ # peak 1787 # SUP 4.41 QD2 LEU 35 - HB ILE 79 # SUP 0.02 HB ILE 9 - QD2 LEU 35 # SUP 0.02 Upper HA GLU- 36 - QG2 VAL 38 3.82 20 0.60 0.80 +++++++*++++++++++++ # peak 1812 # SUP 3.08 HA GLU- 36 - QD2 LEU 37 # SUP 5.96 Upper HG2 GLU- 36 - QG2 VAL 43 3.75 7 0.25 0.63 + ++* ++ + # peak 1820 # SUP 7.00 HG2 GLU- 36 - QG2 THR 41 # SUP 7.55 HG2 GLU- 36 - QG1 VAL 43 # SUP 1.45 Upper HA GLU- 36 - HN GLY 40 3.99 12 0.33 0.57 +++* + ++++++ + # peak 1823 # SUP 3.87 Upper HB2 GLU- 36 - HN VAL 39 5.14 18 0.43 0.66 ++ +++*+ +++++++++++ # peak 1829 # SUP 4.88 Upper HN LEU 37 - HG LEU 37 3.26 7 0.15 0.41 ++ + + *+ + # peak 1842 # SUP 7.68 HN GLU- 36 - HG LEU 37 # SUP 4.60 Upper HN VAL 38 - HA VAL 39 4.18 10 0.33 0.56 +++ ++* + +++ # peak 1869 # SUP 5.18 HA VAL 39 - HN THR 41 # SUP 5.08 Upper HN VAL 38 - QG1 VAL 39 3.53 8 0.26 0.64 + + +++ +*+ # peak 1876 # SUP 4.92 QG1 VAL 39 - HN THR 41 # SUP 5.58 Upper QD2 LEU 37 - HA2 GLY 40 5.00 8 0.26 0.82 + + + + +++* # peak 1899 # SUP 2.22 QG2 VAL 38 - HA2 GLY 40 # SUP 2.37 Upper HA1 GLY 40 - QG2 THR 41 5.02 10 0.31 0.68 ++ ++ + +++* + # peak 1901 # SUP 3.10 Upper HA THR 41 - HN THR 42 2.96 20 0.42 0.63 ++++++++*+++++++++++ # peak 1905 # SUP 3.61 Upper HB VAL 43 - HN ASP- 44 3.51 6 0.26 0.50 + +* + ++ # peak 1943 # SUP 4.81 Upper HB3 MET 46 - HD3 ARG+ 47 4.47 16 0.47 0.85 ++ ++++++ ++++*+++ # peak 1999 # SUP 6.09 Upper HG3 ARG+ 47 - QG2 VAL 84 2.88 10 0.30 0.53 + ++ ++ * ++ + + # peak 2037 # SUP 5.31 HG3 ARG+ 47 - QG1 VAL 84 # SUP 4.79 HG3 ARG+ 47 - QD2 LEU 61 # SUP 0.34 Upper HB ILE 48 - HB2 LEU 61 3.56 7 0.26 0.81 + + + * + ++ # peak 2077 # SUP 1.21 Upper QG2 ILE 48 - HB3 LEU 50 3.53 11 0.32 0.63 + ++++* +++ ++ # peak 2139 # SUP 1.02 HB3 LEU 50 - QD1 LEU 61 # SUP 1.30 Upper HB3 PHE 51 - HA ASP- 55 3.72 10 0.37 0.86 +++* ++++ + + # peak 2143 # SUP 2.96 Upper HA PHE 51 - HE22 GLN 56 4.22 14 0.52 1.02 ++ ++ +++++++* ++ # peak 2149 # SUP 1.05 HA PHE 51 - QE TYR 77 # SUP 0.69 Upper HB3 GLN 56 - HN LEU 57 3.98 18 0.43 0.67 ++++ ++ ++++++*+++++ # peak 2186 # SUP 7.34 Upper HG2 GLN 56 - HN LEU 57 4.33 10 0.34 0.67 + +*+ +++ ++ + # peak 2190 # SUP 7.95 Upper HG3 GLN 56 - HN LEU 57 4.32 19 0.48 0.99 *+++++ +++++++++++++ # peak 2194 # SUP 7.86 Upper HB2 LYS+ 58 - HG2 LYS+ 58 2.75 6 0.22 0.31 ++ ++ + * # peak 2244 # SUP 6.58 Upper QD1 LEU 57 - HA1 GLY 59 4.74 6 0.23 0.63 + ++ ++* # peak 2298 # SUP 3.60 Upper HG2 GLU- 60 - QG2 THR 62 3.78 14 0.39 0.69 + ++* +++ ++++ +++ # peak 2301 # SUP 3.66 Upper HB3 GLN 49 - HG2 GLU- 60 4.11 7 0.19 0.43 + ++ +++ * # peak 2302 # SUP 1.11 Upper QB GLU- 60 - QG2 THR 62 3.26 12 0.34 0.82 ++* + + + ++++ ++ # peak 2304 # SUP 3.58 Upper HN ILE 48 - HG3 GLU- 60 4.49 14 0.40 0.73 ++*++ +++ ++++ ++ # peak 2309 # SUP 1.73 Upper HG3 GLU- 60 - HN THR 62 4.58 17 0.39 0.52 +++++ *++++++++ +++ # peak 2310 # SUP 3.43 Upper HN LEU 50 - QD1 LEU 61 4.77 12 0.34 0.72 ++ + ++*++ +++ + # peak 2326 # SUP 1.70 Upper QD1 LEU 28 - HA THR 62 3.47 20 0.81 1.18 +++*++++++++++++++++ # peak 2332 # SUP 2.21 Upper QD2 LEU 28 - HA1 GLY 64 4.56 6 0.15 0.65 + +++ + * # peak 2344 # SUP 8.05 Upper HB2 LYS+ 66 - QD LYS+ 69 3.44 20 0.66 0.80 +++*++++++++++++++++ # peak 2384 # SUP 3.87 HB2 LYS+ 66 - HB3 LYS+ 69 # SUP 1.33 Upper HB2 LYS+ 66 - QD2 LEU 71 3.74 6 0.23 0.45 + + + +* + # peak 2386 # SUP 4.05 Upper HN LYS+ 66 - HG3 LYS+ 66 3.96 18 0.34 0.40 ++++*++++++++ ++ +++ # peak 2393 # SUP 6.61 HN LYS+ 66 - HG2 LYS+ 66 # SUP 6.12 Upper HA SER 67 - QD2 LEU 71 4.03 14 0.35 0.50 ++ ++++++ *+ + +++ # peak 2436 # SUP 4.16 HA SER 27 - QD2 LEU 71 # SUP 1.12 Upper HB3 LEU 28 - HG LEU 71 3.12 13 0.37 0.63 ++ + +++ ++ *+ +++ # peak 2454 # SUP 0.84 Upper QD1 LEU 50 - HA1 GLY 72 4.28 6 0.40 1.30 + * ++ + + # peak 2455 # SUP 2.18 HG LEU 71 - HA1 GLY 72 # SUP 3.72 Upper QD1 LEU 50 - HA2 GLY 72 4.45 13 0.47 1.00 * ++++ ++ +++ ++ + # peak 2456 # SUP 2.18 Upper HG LEU 57 - HA GLU- 60 4.67 7 0.26 0.65 + +* + + ++ # peak 2511 # SUP 1.00 Upper HA ARG+ 78 - QG2 ILE 79 4.03 8 0.19 0.46 *+ + ++ +++ # peak 2552 # SUP 5.17 QD2 LEU 7 - HA ARG+ 78 # SUP 1.99 QG2 ILE 9 - HA ARG+ 78 # SUP 0.59 Upper HN ILE 79 - HG13 ILE 79 3.99 7 0.20 0.45 + + ++ ++* # peak 2600 # SUP 7.69 Upper QG1 VAL 82 - HA VAL 84 3.34 15 0.44 0.77 +*++ +++ + ++ +++++ # peak 2658 # SUP 1.74 Upper QG1 VAL 82 - HB VAL 84 3.88 12 0.36 0.89 + ++ + + *+ ++ ++ + # peak 2662 # SUP 1.74 Upper QD TYR 5 - HB2 LYS+ 69 4.65 13 0.32 0.58 + ++ + ++ *+ +++++ # peak 55 # SUP 2.37 Upper QE TYR 5 - HB2 LEU 68 3.75 10 0.29 0.47 +* ++ + + + +++ # peak 100 # SUP 4.50 QE TYR 5 - HG LEU 68 # SUP 4.12 Upper QD PHE 16 - HD3 PRO 17 4.29 16 0.37 0.53 +++ +++++ +++*++++ # peak 110 # SUP 7.68 Upper QD TYR 22 - HG LEU 35 3.65 20 0.98 1.49 *+++++++++++++++++++ # peak 132 # SUP 1.24 QD TYR 22 - HB2 LEU 50 # SUP 0.02 QD TYR 22 - HB2 LEU 35 # SUP 0.85 QD TYR 22 - QB LYS+ 32 # SUP 0.34 Upper QD1 LEU 7 - QE TYR 22 3.22 6 0.18 0.37 + +*+ + + # peak 144 # SUP 5.91 Upper HA PHE 51 - QE PHE 51 4.45 7 0.25 0.36 ++ + ++* + # peak 149 # SUP 4.12 Upper QD PHE 51 - HB2 HIS 80 4.21 6 0.21 0.43 + +* +++ # peak 161 # SUP 3.34 QD PHE 51 - QB TYR 77 # SUP 2.00 Upper HA1 GLY 53 - QE TYR 77 4.77 12 0.35 0.73 +++ + +++ *+++ + # peak 182 # SUP 1.63 Upper HE2 LYS+ 58 - QE TYR 77 3.70 6 0.18 0.63 + + +* + + # peak 186 # SUP 3.11 HB2 ASP- 52 - QE TYR 77 # SUP 1.39 Upper HB3 PHE 51 - QD TYR 77 4.48 9 0.36 0.71 + * +++++ ++ # peak 195 # SUP 3.90 Upper HA ASN 12 - HD2 HIS 80 4.51 18 0.48 0.86 + +++++ ++++*+++++++ # peak 202 # SUP 0.75 HA GLN 49 - HD2 HIS 80 # SUP 1.79 HA ILE 79 - HD2 HIS 80 # SUP 4.88 HA THR 10 - HD2 HIS 80 # SUP 1.84 Upper HE1 HIS 80 - QG1 VAL 82 4.01 19 0.52 0.76 +++++*+ ++++++++++++ # peak 205 # SUP 1.99 QD1 ILE 79 - HE1 HIS 80 # SUP 2.57 Upper QG2 THR 10 - HE1 HIS 80 4.34 20 0.67 0.83 ++++++++++++*+++++++ # peak 206 # SUP 5.83 HE1 HIS 80 - QB ALA 81 # SUP 2.75 Upper HA PHE 91 - QE PHE 91 4.25 15 0.45 0.95 ++++ + +++ *+ +++++ # peak 214 # SUP 4.27 Upper HB VAL 82 - QD PHE 91 4.65 11 0.33 0.67 ++++ +++ ++ *+ # peak 230 # SUP 1.98 QB GLU- 89 - QD PHE 91 # SUP 0.47 Upper QD PHE 91 - HA LYS+ 92 4.86 17 0.61 1.04 ++ ++++ ++++++*++ ++ # peak 234 # SUP 1.62 HA THR 85 - QD PHE 91 # SUP 0.47 Angle PSI TYR 5 112.00 140.00 15 6.34 10.48 +++++++*+ + + +++ + Angle PSI ASP- 6 116.00 142.00 13 5.32 11.47 ++*+++++ + + ++ + Angle PHI GLU- 8 213.00 249.00 9 4.72 7.54 ++ * +++ ++ + Angle PHI ILE 9 234.00 264.00 14 6.68 11.20 + ++++ *++++ + +++ Angle PHI SER 27 226.00 276.00 6 4.52 9.18 + + + +*+ Angle PHI LEU 28 287.00 307.00 12 4.88 8.84 + * + ++ ++++++ + Angle PHI ASP- 30 284.00 304.00 20 8.27 12.34 ++++++*+++++++++++++ Angle PSI VAL 43 313.00 347.00 20 15.93 23.09 ++++++++++++*+++++++ Angle PHI ASP- 44 263.00 299.00 16 9.31 15.08 +++++++++ ++*++++ Angle PSI GLN 49 140.00 160.00 19 12.23 18.44 +++++++++*+++++++++ Angle PHI PHE 51 233.00 267.00 6 3.75 9.61 ++ *++ + Angle PHI GLU- 60 237.00 259.00 11 5.46 12.08 * + ++++ +++++ Angle PHI THR 62 83.00 103.00 10 9.26 23.11 + + ++ *++++ + Angle PSI LEU 68 314.00 334.00 13 6.26 13.65 +++++++ + ++ +* + Angle PHI ASP- 70 282.00 302.00 20 11.14 17.96 +++++++++++*++++++++ Angle PSI TYR 77 118.00 156.00 16 6.28 8.96 ++*+++++++++++ + + Angle PSI ARG+ 78 122.00 154.00 6 4.42 8.46 + + + + +* Angle PHI ALA 81 234.00 262.00 19 8.07 13.16 +++++++++ ++++++*+++ Angle PSI ALA 81 116.00 148.00 11 6.20 10.21 + + + *++ + + +++ Angle PSI ASP- 83 112.00 140.00 11 5.26 9.39 + +++ + + ++ + *+ Angle PSI ASN 88 124.00 160.00 10 4.63 11.48 ++++ + * ++ + + 163 violated distance constraints. 21 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 1.44 +/- 0.64 A (0.69..3.38 A) Average heavy atom RMSD to mean : 1.79 +/- 0.62 A (1.08..3.69 A)