Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.22 135 105.2 1.11 31 28.7 0.40 20 275.8 24.54 2 52.50 146 109.9 0.93 34 30.8 0.45 12 204.5 15.31 3 53.90 145 108.4 1.11 25 31.5 0.51 16 274.9 24.65 4 54.41 144 109.6 0.97 24 28.7 0.55 19 243.8 23.25 5 54.95 141 107.2 1.29 34 32.0 0.40 16 236.2 17.81 6 56.39 142 113.1 1.15 28 29.3 0.46 22 280.0 18.00 7 56.81 146 113.8 1.06 28 27.8 0.69 20 237.1 20.37 8 56.92 146 111.3 1.30 26 28.4 0.59 22 298.0 16.66 9 57.31 145 113.5 1.09 27 28.7 0.50 24 277.1 17.38 10 57.34 149 112.9 1.75 29 30.2 0.48 16 218.5 14.00 11 57.39 152 115.3 1.22 34 28.9 0.42 15 219.3 16.67 12 57.43 154 116.5 1.22 21 30.0 0.41 18 227.3 16.71 13 57.82 149 113.8 1.16 28 30.5 0.55 13 218.4 21.91 14 57.83 141 114.3 1.11 30 30.5 0.49 19 245.1 13.85 15 58.14 149 115.0 1.12 22 29.3 0.50 15 219.3 15.13 16 58.23 146 113.4 1.22 34 30.8 0.55 14 218.5 15.77 17 58.63 148 110.7 1.12 36 31.5 0.47 23 313.5 20.97 18 58.81 157 115.8 1.20 29 29.9 0.47 20 289.4 24.40 19 59.05 152 113.8 0.85 35 32.0 0.64 24 301.7 16.58 20 59.38 165 116.6 1.43 30 30.8 0.57 19 219.5 10.77 Ave 56.77 148 112.5 1.17 29 30.0 0.50 18 250.9 18.24 +/- 2.04 6 3.1 0.18 4 1.2 0.08 4 33.4 3.86 Min 52.22 135 105.2 0.85 21 27.8 0.40 12 204.5 10.77 Max 59.38 165 116.6 1.75 36 32.0 0.69 24 313.5 24.65 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 HA ARG+ 47 - HN GLN 49 5.30 20 0.56 0.76 +++++++++++++++*++++ # peak 128 # SUP 2.11 HN GLN 49 - HA LEU 61 # SUP 0.51 Upper HN GLU- 3 - QG1 VAL 4 4.32 7 0.16 0.36 + ++ + + +* # peak 148 # SUP 4.30 HN GLU- 3 - QB ALA 24 # SUP 4.96 Upper HN GLU- 3 - HG2 GLU- 3 4.17 8 0.25 0.55 + ++ +++* + # peak 149 # SUP 5.48 Upper HD3 ARG+ 47 - HN ILE 48 5.11 8 0.23 0.54 ++ + + +++ * # peak 214 # SUP 7.50 Upper HN ILE 48 - HA GLN 49 4.59 11 0.28 0.49 +* +++ +++ ++ + # peak 216 # SUP 5.10 Upper HN ASP- 6 - HG LEU 7 4.89 13 0.30 0.65 +* + +++ +++ ++++ # peak 247 # SUP 5.76 HN ASP- 6 - HB2 LEU 7 # SUP 6.36 Upper HN GLU- 3 - HN VAL 4 2.40 17 0.42 0.56 * ++++ ++++++++++ ++ # peak 261 # SUP 6.02 Upper HB THR 62 - HN ASP- 63 4.24 19 0.34 0.43 +++ +++++++*++++++++ # peak 317 # SUP 3.56 Upper QG1 VAL 82 - HN VAL 84 4.54 9 0.54 1.22 + + + + *+ + + + # peak 329 # SUP 1.91 Upper HN GLU- 36 - HG2 GLU- 36 3.60 11 0.30 0.53 *+ ++++ + + +++ # peak 353 # SUP 7.48 Upper HG3 LYS+ 34 - HN GLU- 36 5.32 16 0.40 0.80 +++++ ++ ++ +*+ ++++ # peak 362 # SUP 2.89 Upper QB ALA 24 - HN MET 26 4.44 9 0.29 0.47 + ++++ * + + + # peak 373 # SUP 4.55 Upper HB VAL 4 - HN TYR 22 4.30 8 0.21 0.51 + + * + ++++ # peak 434 # SUP 4.74 HG LEU 7 - HN TYR 22 # SUP 2.98 Upper QA GLY 87 - HN GLU- 89 4.54 17 0.37 0.46 +++++ ++++*++ + ++++ # peak 449 # SUP 2.06 QA GLY 86 - HN GLU- 89 # SUP 0.95 Upper HN TYR 77 - HG13 ILE 79 4.48 20 0.60 0.76 +++++*++++++++++++++ # peak 462 # SUP 0.02 HG LEU 50 - HN TYR 77 # SUP 0.02 QG LYS+ 21 - HN TYR 77 # SUP 0.02 HB3 LYS+ 58 - HN TYR 77 # SUP 0.02 HB3 LEU 31 - HN TYR 77 # SUP 0.02 Upper HN TYR 77 - QE TYR 77 4.65 18 0.40 0.54 + +*+++++++++++ ++++ # peak 465 # SUP 4.69 Upper HN SER 27 - HA ASP- 30 4.17 20 0.66 0.85 ++++++++++++++++++*+ # peak 476 # SUP 1.42 HN SER 27 - HB2 SER 67 # SUP 1.26 Upper HG12 ILE 9 - HN MET 18 5.50 6 0.25 0.76 + + ++ * + # peak 498 # SUP 2.37 Upper HN MET 46 - HG2 MET 46 4.08 16 0.43 0.58 +++++++++++++* + + # peak 563 # SUP 6.69 Upper QB ALA 24 - HN LEU 71 5.05 20 0.57 0.67 +++*++++++++++++++++ # peak 583 # SUP 0.75 HN GLU- 8 - QG2 THR 10 # SUP 1.26 Upper HB2 LEU 28 - HN LYS+ 66 4.83 10 0.24 0.51 ++ + *++ +++ + # peak 662 # SUP 1.71 Upper HN ASP- 52 - HB3 GLN 56 3.74 16 0.44 0.58 ++ ++++++*++ ++ +++ # peak 665 # SUP 2.61 Upper HN ASP- 52 - HA LEU 57 4.47 12 0.27 0.42 ++ ++++ +++ * ++ # peak 670 # SUP 7.92 Upper HN ASP- 52 - HG3 GLN 56 4.61 18 0.37 0.53 ++ +++++++++ +*+++++ # peak 675 # SUP 1.22 Upper HE2 LYS+ 33 - HN LYS+ 34 4.89 7 0.24 0.57 ++ ++ *+ + # peak 689 # SUP 5.32 HB2 ASP- 30 - HN LYS+ 34 # SUP 1.84 Upper HG2 ARG+ 47 - HN VAL 82 4.90 13 0.30 0.58 + ++ *++ ++ ++ + ++ # peak 743 # SUP 3.18 HB3 GLN 49 - HN VAL 82 # SUP 1.65 Upper HN LEU 35 - HB VAL 43 3.93 11 0.25 0.73 + ++ + ++ ++ ++* # peak 780 # SUP 1.50 HN LEU 35 - HB VAL 38 # SUP 1.83 HB2 LEU 31 - HN LEU 35 # SUP 1.86 Upper HN VAL 38 - HB VAL 39 4.61 6 0.23 0.45 ++ *++ + # peak 815 # SUP 5.74 Upper HN LYS+ 33 - QG1 VAL 43 3.84 7 0.17 0.58 ++ ++ + +* # peak 846 # SUP 1.58 Upper HN LYS+ 33 - HB2 LYS+ 34 4.57 8 0.22 0.61 ++ + + + ++* # peak 853 # SUP 4.61 HN LYS+ 33 - HB2 GLU- 36 # SUP 0.61 HN LYS+ 33 - HB ILE 48 # SUP 0.93 Upper HB VAL 43 - HN ASP- 44 3.58 15 0.40 0.82 ++++ +*++ ++ + ++++ # peak 910 # SUP 6.09 Upper HB2 LEU 37 - HN VAL 39 4.30 16 0.40 0.69 +++ ++ ++++* ++++++ # peak 947 # SUP 6.10 HG LEU 37 - HN VAL 39 # SUP 6.88 Upper HN SER 45 - HB3 SER 45 3.28 10 0.35 0.57 ++ + ++++*++ # peak 999 # SUP 6.06 Upper HN SER 45 - HG3 MET 46 4.61 9 0.32 0.90 ++ ++ ++ + + * # peak 1008 # SUP 5.10 Upper QG2 THR 10 - HD21 ASN 12 4.74 9 0.34 0.72 + ++ + ++ ++* # peak 1037 # SUP 4.23 Upper HD22 ASN 12 - HB3 ASP- 83 5.32 9 0.37 0.98 * ++ + + ++ + + # peak 1043 # SUP 3.89 Upper HA LEU 61 - HN THR 62 3.24 15 0.33 0.39 +*+ +++++ ++++++ + # peak 1078 # SUP 6.95 Upper HN THR 62 - HB2 ASP- 63 5.16 7 0.27 0.72 + + * + + + + # peak 1089 # SUP 3.50 Upper QG2 THR 10 - HN THR 14 5.36 7 0.20 0.43 + + + + + * + # peak 1244 # SUP 3.84 Upper HB THR 41 - HN THR 42 3.50 7 0.29 0.81 * ++ + ++ + # peak 1247 # SUP 3.66 HA VAL 39 - HN THR 42 # SUP 2.22 Upper HN THR 11 - HN ASN 12 3.96 20 0.45 0.60 +++++*++++++++++++++ # peak 1266 # SUP 6.83 Upper HN GLY 53 - HB3 GLN 56 3.55 18 0.47 0.89 ++*+ ++++++++++ ++++ # peak 1308 # SUP 2.00 Upper HN LEU 28 - QD2 LEU 28 3.69 10 0.27 0.63 + + + +++++* + # peak 1401 # SUP 7.74 Upper QG1 VAL 82 - HN ASP- 83 3.51 6 0.14 0.49 ++ + + + * # peak 1426 # SUP 4.50 QG2 THR 10 - HN ASP- 83 # SUP 1.94 Upper HN TYR 5 - HN GLY 25 5.30 16 0.45 0.65 * +++++++++++ + +++ # peak 1548 # SUP 3.70 Upper HN GLU- 19 - HN LYS+ 20 4.04 20 0.47 0.52 *+++++++++++++++++++ # peak 1575 # SUP 9.65 Upper QD TYR 5 - HN GLY 72 5.50 9 0.30 0.48 ++ + ++* + ++ # peak 1639 # SUP 2.73 Upper HN ASN 12 - HB VAL 82 5.24 7 0.17 0.57 + + * ++ + + # peak 1697 # SUP 4.30 Upper HN ASN 12 - HB3 ASP- 83 5.50 11 0.34 0.76 + ++ +*+ + ++ + + # peak 1699 # SUP 2.85 Upper HD21 ASN 12 - HB3 ASP- 83 5.50 6 0.34 1.43 ++ ++ + * # peak 1700 # SUP 4.08 Upper HB2 LEU 7 - HN LYS+ 20 4.66 6 0.21 0.51 * + ++ + + # peak 1726 # SUP 1.22 HG LEU 7 - HN LYS+ 20 # SUP 1.86 Upper QG MET 18 - HN LYS+ 20 5.50 6 0.19 0.47 + + + ++ * # peak 1727 # SUP 3.79 HB3 ASP- 6 - HN LYS+ 20 # SUP 1.75 Upper HN LEU 35 - HB3 GLU- 36 3.87 11 0.35 0.74 ++ + +++*+ ++ + # peak 1758 # SUP 6.90 HB2 LYS+ 33 - HN LEU 35 # SUP 3.24 Upper HN LEU 35 - HG2 GLU- 36 5.24 19 0.70 0.99 ++++*++++++++++++++ # peak 1759 # SUP 6.93 Upper HN ASP- 44 - HB3 MET 46 4.97 8 0.32 0.96 ++ ++ +* + + # peak 1776 # SUP 4.85 Upper HG2 GLU- 36 - HN THR 42 5.50 11 0.29 0.65 +++*+ ++ ++++ # peak 1781 # SUP 6.19 Upper HN ILE 48 - QB ALA 81 4.94 9 0.28 0.53 + *+ + + ++ + + # peak 1786 # SUP 2.28 HN ILE 48 - HB3 LEU 50 # SUP 1.76 QG2 THR 10 - HN ILE 48 # SUP 0.38 Upper HN GLN 56 - HB3 LYS+ 58 5.50 20 0.76 1.29 ++++*+++++++++++++++ # peak 1826 # SUP 0.91 Upper HN ASP- 52 - QD2 LEU 57 5.35 16 0.39 0.55 ++ +*+++ +++ +++ +++ # peak 1838 # SUP 6.53 Upper HN VAL 73 - HB2 ARG+ 74 5.33 11 0.33 0.57 + *+ + ++ +++ + + # peak 1858 # SUP 4.15 HG3 LYS+ 66 - HN VAL 73 # SUP 0.14 Upper HG LEU 50 - HN VAL 73 4.88 20 0.72 1.01 +++++++++++++++*++++ # peak 1859 # SUP 1.50 HN VAL 73 - HG13 ILE 79 # SUP 0.75 Upper QG2 ILE 79 - HG13 ILE 79 2.88 19 0.32 0.36 ++++++++ +*+++++++++ # peak 87 # SUP 6.52 Upper HA ILE 79 - HB ILE 79 2.40 20 0.57 0.59 ++++*+++++++++++++++ # peak 96 # SUP 6.74 Upper HA VAL 39 - QG1 VAL 39 2.85 6 0.11 0.36 +++ + * + # peak 306 # SUP 4.58 Upper HA LEU 37 - QD2 LEU 37 2.82 15 0.50 0.69 ++++++ + + +++ ++*+ # peak 471 # SUP 0.02 QG2 VAL 84 - HA GLU- 89 # SUP 0.02 QG1 VAL 84 - HA GLU- 89 # SUP 0.02 Upper HA LEU 61 - HG LEU 61 3.27 15 0.34 0.52 *++ ++++++ ++++++ # peak 545 # SUP 6.00 Upper HB3 LEU 7 - QD1 LEU 7 2.81 12 0.22 0.40 ++ + ++ +++ +*++ # peak 661 # SUP 5.98 Upper HB3 GLN 56 - HG2 GLN 56 2.75 7 0.20 0.31 + + + + + +* # peak 694 # SUP 6.76 Upper HA THR 14 - QG2 THR 14 2.63 16 0.39 0.55 +++++*++++++ +++ + # peak 933 # SUP 3.32 Upper HN LEU 68 - QD1 LEU 68 3.14 12 0.39 0.57 + + ++ + ++ ++ *++ # peak 1111 # SUP 7.10 QD1 LEU 68 - HN LYS+ 69 # SUP 7.59 Upper HA GLU- 3 - QB ALA 24 3.60 7 0.28 0.44 *+ ++++ + # peak 1159 # SUP 5.26 HA GLU- 3 - QG1 VAL 4 # SUP 4.95 Upper HG3 GLU- 3 - HN VAL 4 3.59 17 0.31 0.43 + ++++ +++++*++++ ++ # peak 1162 # SUP 5.86 HN GLU- 3 - HG3 GLU- 3 # SUP 5.89 Upper HB VAL 4 - HN TYR 5 3.39 9 0.28 0.60 ++ + +++ + *+ # peak 1164 # SUP 5.71 Upper QG2 VAL 4 - HN TYR 5 3.71 19 0.47 0.59 *+ +++++++++++++++++ # peak 1166 # SUP 5.71 Upper QG2 VAL 4 - HN ALA 24 3.97 6 0.19 0.53 +* + + ++ # peak 1168 # SUP 5.67 Upper HA ASP- 6 - HB2 LEU 7 4.43 19 0.38 0.47 +++ ++++*+++++++++++ # peak 1221 # SUP 3.85 HB2 LEU 7 - HA GLU- 19 # SUP 0.75 Upper QD2 LEU 7 - HN GLU- 8 3.61 10 0.30 0.43 + + +*+ ++ ++ + # peak 1235 # SUP 5.50 Upper HG13 ILE 9 - HN THR 10 4.44 7 0.23 0.83 + + + *+++ # peak 1263 # SUP 5.10 Upper QG2 THR 11 - QB MET 18 3.26 17 0.52 0.99 +++*+++++++++++ ++ # peak 1281 # SUP 2.20 HB ILE 9 - QG2 THR 11 # SUP 0.55 Upper QG2 THR 10 - HD22 ASN 12 4.10 20 0.72 1.12 ++++++++++++++++*+++ # peak 1284 # SUP 3.55 QG2 THR 10 - QE PHE 16 # SUP 0.72 QG2 THR 10 - HN THR 41 # SUP 0.93 QG2 THR 10 - HN VAL 38 # SUP 1.32 Upper QG2 THR 11 - HA HIS 80 4.48 7 0.24 0.49 ++ * + + + + # peak 1290 # SUP 2.00 Upper HB2 ASN 12 - QG1 VAL 82 3.83 19 0.58 0.81 ++++++*++ ++++++++++ # peak 1296 # SUP 3.52 QG2 THR 10 - HB2 ASN 12 # SUP 3.83 Upper HB2 ASN 12 - HD21 ASN 12 3.56 6 0.18 0.59 ++ ++ + * # peak 1301 # SUP 5.19 Upper QB ALA 13 - HB THR 14 3.92 8 0.33 0.83 + + + ++ ++* # peak 1306 # SUP 3.32 Upper HB3 PHE 16 - HD3 PRO 17 3.54 19 0.55 0.61 +++++++++++++++++* + # peak 1330 # SUP 6.06 Upper HA PHE 16 - HG2 PRO 17 4.19 20 0.34 0.39 +++++++++++++++++++* # peak 1343 # SUP 6.48 Upper HA MET 18 - HG2 GLU- 19 3.36 9 0.32 0.59 +++++ + + * + # peak 1366 # SUP 2.98 Upper HN MET 18 - QG MET 18 3.67 6 0.19 0.38 + + * + ++ # peak 1378 # SUP 3.73 Upper HN GLU- 19 - HG3 GLU- 19 3.58 9 0.24 0.50 + + ++ ++ ++* # peak 1392 # SUP 7.11 Upper HG3 GLU- 19 - HN LYS+ 20 4.24 8 0.26 0.41 + + + ++ *+ + # peak 1393 # SUP 7.20 Upper HG2 GLU- 19 - HN LYS+ 20 4.18 20 0.61 0.70 ++++++++++++++++++*+ # peak 1395 # SUP 7.20 Upper HB3 GLU- 19 - HN LYS+ 20 3.98 6 0.19 0.39 + + + * + + # peak 1396 # SUP 7.20 Upper HN GLU- 19 - HB2 GLU- 19 3.22 8 0.30 0.40 + + + + + +*+ # peak 1398 # SUP 7.11 HG3 MET 46 - HN VAL 82 # SUP 3.11 Upper HB2 LYS+ 20 - HN LYS+ 21 4.11 6 0.25 0.38 + + +* + + # peak 1422 # SUP 10.61 Upper QG1 VAL 4 - HB3 LYS+ 21 3.50 6 0.20 0.40 +* ++ + + # peak 1446 # SUP 4.94 Upper QD LYS+ 32 - HE3 LYS+ 33 2.63 18 0.49 0.82 +++++ +++ *+++++++++ # peak 1460 # SUP 1.67 Upper HN LYS+ 21 - QD LYS+ 21 4.12 13 0.34 0.46 * ++ ++++ + ++ +++ # peak 1463 # SUP 7.54 Upper HN LYS+ 21 - QG LYS+ 21 3.60 9 0.25 0.46 ++ + + + + ++ * # peak 1464 # SUP 8.36 Upper HA TYR 22 - HG3 PRO 23 3.89 20 0.68 0.77 ++++++++*+++++++++++ # peak 1490 # SUP 6.06 Upper HG3 PRO 23 - HA ALA 24 3.95 20 0.57 0.69 ++++++++*+++++++++++ # peak 1497 # SUP 3.90 HG3 PRO 23 - HA2 GLY 25 # SUP 1.91 Upper QG1 VAL 4 - HG2 PRO 23 4.29 8 0.22 0.61 + + + + + ++ * # peak 1500 # SUP 2.72 HG2 PRO 23 - QB ALA 24 # SUP 3.92 Upper HA2 GLY 25 - HA SER 67 4.72 10 0.31 0.57 + + + ++++ + + * # peak 1530 # SUP 3.92 Upper HG3 PRO 23 - HN ALA 24 4.76 19 0.36 0.48 +*++++++++++++++++ + # peak 1535 # SUP 5.12 Upper HN MET 26 - HG2 MET 26 4.10 7 0.25 0.50 + ++ + ++* # peak 1562 # SUP 6.71 Upper QD2 LEU 28 - HA LEU 61 4.62 9 0.19 0.44 +++ + +++ + * # peak 1632 # SUP 2.60 HA SER 27 - QD2 LEU 28 # SUP 5.31 Upper HN LEU 31 - HG LEU 31 4.08 16 0.34 0.50 +++ ++*+++ ++++ + ++ # peak 1657 # SUP 7.56 Upper HA LEU 28 - QD2 LEU 31 3.95 17 0.39 0.50 *+++ + + +++++++++++ # peak 1662 # SUP 3.74 HD3 PRO 23 - QD2 LEU 31 # SUP 1.09 QD2 LEU 31 - HA GLU- 36 # SUP 0.93 Upper HA LYS+ 32 - HG3 LYS+ 32 3.37 16 0.38 0.58 +++++ ++*+ +++ ++++ # peak 1674 # SUP 5.72 Upper HN ASP- 30 - HG2 LYS+ 32 3.78 6 0.25 0.79 + +++ * + # peak 1702 # SUP 4.13 HG2 LYS+ 32 - HN LEU 35 # SUP 4.28 Upper HN LYS+ 32 - HE2 LYS+ 32 3.99 15 0.62 0.87 ++++++ +++ *++ ++ + # peak 1705 # SUP 7.84 Upper HE2 LYS+ 32 - HB3 LYS+ 33 4.60 17 0.59 1.04 ++++* +++++ ++++++ + # peak 1714 # SUP 3.01 Upper HN LYS+ 33 - QG LYS+ 33 3.39 19 0.50 0.62 +++++++++*+ ++++++++ # peak 1726 # SUP 7.23 Upper QG LYS+ 33 - HN GLU- 36 3.99 16 0.45 0.70 +++ ++++ *+++ +++++ # peak 1727 # SUP 1.74 QG LYS+ 33 - HN LEU 37 # SUP 0.23 Upper QE TYR 22 - HD3 LYS+ 34 4.18 12 0.27 0.42 +++++ +* + +++ + # peak 1731 # SUP 5.77 Upper HA LYS+ 34 - HN GLU- 36 3.23 13 0.31 0.43 ++++++ + ++ ++*+ # peak 1738 # SUP 4.64 HA LYS+ 34 - HN LEU 37 # SUP 0.33 Upper HN LYS+ 34 - HB3 LYS+ 34 3.25 16 0.32 0.40 +++++ +++ + + ++++*+ # peak 1771 # SUP 8.36 Upper QE TYR 22 - HD2 LYS+ 34 4.07 7 0.25 0.49 + + * + + ++ # peak 1773 # SUP 5.77 Upper HB ILE 9 - QD2 LEU 35 3.09 6 0.24 0.53 + + +*+ + # peak 1787 # SUP 1.18 HB3 LYS+ 34 - QD2 LEU 35 # SUP 4.34 QG2 THR 10 - QB MET 18 # SUP 4.70 QD2 LEU 35 - HB ILE 79 # SUP 0.02 QG2 THR 10 - HG3 MET 46 # SUP 1.66 Upper HN LEU 35 - QD2 LEU 35 3.76 6 0.21 0.50 + + + + *+ # peak 1804 # SUP 9.40 Upper QD2 LEU 35 - HN VAL 39 4.38 6 0.18 0.41 + * + ++ + # peak 1805 # SUP 3.86 Upper HA GLU- 36 - QD2 LEU 37 3.69 19 0.51 0.85 ++++++++++ ++++++++* # peak 1812 # SUP 5.08 HA GLU- 36 - QG2 VAL 38 # SUP 2.56 QG2 THR 10 - HA GLU- 36 # SUP 0.17 Upper HB2 GLU- 36 - HN VAL 39 4.97 20 0.53 0.72 +++++++*++++++++++++ # peak 1829 # SUP 5.08 Upper HN LEU 37 - HB3 LEU 37 3.20 12 0.26 0.36 +++ ++ ++*+ + + + # peak 1840 # SUP 8.00 HN GLU- 36 - HB3 LEU 37 # SUP 5.27 Upper QD2 LEU 37 - HN VAL 39 3.99 8 0.31 0.79 + ++* + ++ + # peak 1847 # SUP 7.11 Upper HN VAL 38 - QG2 VAL 38 3.34 13 0.26 0.35 ++++*+ ++ + + +++ # peak 1862 # SUP 7.29 QG2 VAL 38 - HN THR 41 # SUP 3.62 Upper QG1 VAL 38 - HN VAL 39 3.37 20 0.67 0.86 ++++++++++++*+++++++ # peak 1865 # SUP 7.14 Upper HA LEU 35 - QG1 VAL 39 3.64 7 0.22 0.82 +++ * + + + # peak 1883 # SUP 4.50 Upper QG2 VAL 39 - HB2 ASP- 83 3.68 7 0.20 0.66 + ++ + * ++ # peak 1886 # SUP 1.89 QG2 THR 10 - HB2 ASP- 83 # SUP 1.09 Upper HB VAL 39 - HA2 GLY 40 4.92 6 0.41 1.30 ++* + + + # peak 1898 # SUP 4.86 Upper QG2 VAL 38 - HA2 GLY 40 4.84 20 0.50 0.62 +++++++++++++*++++++ # peak 1899 # SUP 2.11 QD2 LEU 37 - HA2 GLY 40 # SUP 1.12 QG2 THR 10 - HA2 GLY 40 # SUP 2.05 Upper HA1 GLY 40 - QG2 THR 41 4.86 15 0.39 0.70 ++ +++++ ++++ +* ++ # peak 1901 # SUP 3.74 QG2 THR 10 - HA1 GLY 40 # SUP 1.40 HA1 GLY 40 - QG2 VAL 43 # SUP 0.48 Upper HA THR 41 - HN THR 42 2.87 7 0.17 0.45 + ++ + + + * # peak 1905 # SUP 3.66 Upper QG2 THR 41 - HB2 MET 46 3.43 10 0.24 0.71 ++ + + ++ ++ + * # peak 1927 # SUP 3.16 HB3 GLU- 36 - QG2 THR 41 # SUP 2.69 Upper HB VAL 43 - HN ASP- 44 3.40 11 0.27 0.49 ++ *+ + ++ ++++ # peak 1943 # SUP 6.09 HN LEU 35 - HB VAL 43 # SUP 1.50 Upper HN VAL 43 - QG2 VAL 43 2.85 13 0.45 0.87 ++++ ++++ ++ ++ * # peak 1947 # SUP 6.63 Upper HN THR 42 - QG2 VAL 43 3.31 20 0.82 1.09 ++++++++++++++*+++++ # peak 1950 # SUP 3.25 HN LYS+ 34 - QG2 VAL 43 # SUP 0.75 Upper QG2 THR 41 - HB2 SER 45 3.42 13 0.35 0.54 + +++ ++++ ++++* # peak 1971 # SUP 3.46 QG2 VAL 43 - HB2 SER 45 # SUP 3.89 Upper HN SER 45 - HB3 SER 45 3.27 8 0.29 0.50 ++ + + +*++ # peak 1982 # SUP 6.06 HN LEU 37 - HA VAL 38 # SUP 7.00 Upper HN SER 45 - HB2 MET 46 4.61 11 0.23 0.57 ++ + + ++ ++ * ++ # peak 1989 # SUP 5.77 Upper HB2 MET 46 - HG2 MET 46 2.73 8 0.13 0.33 ++ ++ +* + + # peak 2009 # SUP 4.31 Upper HG2 MET 46 - QG2 VAL 84 3.40 12 0.34 0.62 +++++ ++ +*++ + # peak 2011 # SUP 6.71 HG2 MET 46 - QG1 VAL 84 # SUP 2.45 QG2 THR 10 - HG2 MET 46 # SUP 1.45 Upper HN MET 46 - HG3 MET 46 4.06 6 0.17 0.45 ++ ++ + * # peak 2018 # SUP 7.03 Upper HG2 ARG+ 47 - QG2 VAL 84 2.87 9 0.27 0.79 *++ + ++ + ++ # peak 2040 # SUP 4.79 Upper HN ARG+ 47 - HG2 ARG+ 47 3.91 11 0.28 0.50 +++ + ++ ++ + + * # peak 2056 # SUP 7.53 Upper HB3 MET 46 - QD1 ILE 48 3.17 7 0.21 0.57 * + ++ ++ + # peak 2063 # SUP 3.57 HG2 LYS+ 32 - QD1 ILE 48 # SUP 3.35 Upper QD1 ILE 48 - HN ALA 81 4.09 7 0.20 0.50 + + ++ +* + # peak 2082 # SUP 2.39 Upper HN LEU 50 - HG LEU 50 4.21 18 0.33 0.36 +++++++++ *+++ +++++ # peak 2124 # SUP 7.25 Upper HG LEU 50 - HB2 ASP- 52 4.14 11 0.27 0.45 +++++ + * + ++ + # peak 2137 # SUP 0.77 Upper HG LEU 50 - QD1 ILE 79 2.73 7 0.27 0.50 + ++ + *+ + # peak 2138 # SUP 3.41 HG LEU 50 - QG2 VAL 73 # SUP 1.50 Upper HB2 PHE 51 - HA ASP- 55 3.95 20 0.74 0.88 ++*+++++++++++++++++ # peak 2144 # SUP 1.52 Upper HN ASP- 54 - HB2 ASP- 54 3.44 14 0.32 0.50 +++ + ++++++ *+++ # peak 2170 # SUP 3.63 Upper HG2 GLN 56 - HN LEU 57 4.18 7 0.27 0.64 + + ++ + +* # peak 2190 # SUP 8.08 Upper HG3 GLN 56 - HN LEU 57 4.18 18 0.58 0.73 ++ +*+++++++ +++++++ # peak 2194 # SUP 7.98 Upper QD1 LEU 57 - HA1 GLY 59 4.03 19 0.37 0.45 ++++++++*++++ ++++++ # peak 2214 # SUP 4.72 QD1 LEU 57 - HA LYS+ 58 # SUP 10.08 HA GLN 56 - QD1 LEU 57 # SUP 6.96 Upper HN LEU 57 - QD1 LEU 57 3.77 19 0.42 0.49 ++++++++*++++ ++++++ # peak 2219 # SUP 8.05 Upper QD1 LEU 57 - HN LYS+ 58 4.13 19 0.50 0.65 ++++*++++++++ ++++++ # peak 2220 # SUP 10.95 Upper HN LEU 57 - QD2 LEU 57 3.75 6 0.27 0.36 ++ + +* + # peak 2230 # SUP 8.41 QD2 LEU 57 - HN LEU 61 # SUP 0.64 Upper HA LYS+ 58 - QD LYS+ 58 3.02 16 0.45 0.62 ++++ ++*++++++ + ++ # peak 2253 # SUP 8.17 Upper HN LYS+ 58 - QD LYS+ 58 4.29 17 0.35 0.47 ++++ +++++++++* + ++ # peak 2270 # SUP 8.86 Upper HN ASP- 52 - QD LYS+ 58 4.69 10 0.25 0.39 + + * + ++++ + + # peak 2271 # SUP 3.47 Upper HN LEU 50 - QD LYS+ 58 4.74 19 0.59 0.82 +++++++++++*+++ ++++ # peak 2272 # SUP 0.02 HG2 ARG+ 47 - HN LEU 50 # SUP 0.02 HN THR 11 - HG2 ARG+ 47 # SUP 0.02 HG2 ARG+ 47 - HN ASN 88 # SUP 0.02 Upper HN GLU- 60 - HG3 GLU- 60 4.12 15 0.38 0.60 +++++ ++*++ + ++++ # peak 2307 # SUP 4.93 Upper QB GLU- 60 - HN LEU 61 3.47 10 0.30 0.40 ++ + + ++* + ++ # peak 2314 # SUP 6.57 Upper QD2 LEU 61 - HN THR 62 3.88 6 0.11 0.39 + *+ +++ # peak 2331 # SUP 7.84 Upper HB2 LEU 28 - HA2 GLY 64 3.53 7 0.31 0.99 + + +++ + * # peak 2337 # SUP 7.87 Upper HB2 LYS+ 66 - HG LEU 71 3.81 18 0.49 0.57 ++++++++++*++ +++++ # peak 2387 # SUP 4.42 Upper HN THR 62 - QD2 LEU 71 4.18 14 0.33 0.57 + ++++ +++ ++++ + * # peak 2441 # SUP 2.64 Upper HG LEU 28 - QD2 LEU 71 3.45 8 0.22 0.52 * + + + ++ + + # peak 2451 # SUP 0.75 QB ALA 65 - QD2 LEU 71 # SUP 1.53 Upper HA ARG+ 78 - HB ILE 79 3.96 15 0.33 0.39 +++*+++ ++++ ++ ++ # peak 2551 # SUP 5.58 Upper HG3 ARG+ 78 - QG2 ILE 79 3.86 6 0.21 0.67 ++ + + *+ # peak 2557 # SUP 4.29 QD2 LEU 7 - HG3 ARG+ 78 # SUP 1.86 QG2 THR 10 - HG3 ARG+ 78 # SUP 0.32 Upper HA VAL 82 - QG1 VAL 82 2.84 12 0.21 0.37 + ++ +++ + ++ + +* # peak 2626 # SUP 3.31 QG2 THR 10 - HA VAL 82 # SUP 2.56 Upper QG2 THR 10 - HB VAL 82 3.61 6 0.21 0.71 + + * + + + # peak 2627 # SUP 3.20 QG2 VAL 39 - HB VAL 82 # SUP 2.38 HB VAL 82 - QG2 VAL 84 # SUP 1.66 QG2 ILE 79 - HB VAL 82 # SUP 1.69 QG2 ILE 9 - HB VAL 82 # SUP 1.44 Upper HA ALA 81 - HB VAL 82 4.23 7 0.25 0.63 ++ + + *+ + # peak 2629 # SUP 3.74 Upper HA ALA 81 - QG1 VAL 82 3.64 10 0.31 1.75 + + +* + +++++ # peak 2632 # SUP 3.89 Upper QG1 VAL 82 - HN ASP- 83 3.46 6 0.16 0.53 ++ + + + * # peak 2642 # SUP 4.50 HN THR 11 - QG1 VAL 82 # SUP 2.53 Upper HB3 LEU 50 - HB3 LYS+ 58 3.65 9 0.27 0.56 + + +++ +* + + # peak 2675 # SUP 5.45 Upper HB2 SER 27 - QB ALA 65 4.20 10 0.35 0.72 ++ *++++ +++ # peak 2678 # SUP 0.99 HB2 SER 27 - HG LEU 28 # SUP 4.58 Upper HA SER 45 - QG2 VAL 84 3.21 9 0.25 0.52 + + ++ + ++ *+ # peak 2680 # SUP 5.93 Upper HB2 ASP- 90 - HN PHE 91 3.34 9 0.35 0.89 + ++ ++ + +*+ # peak 2702 # SUP 4.13 HB2 ASP- 90 - HN LYS+ 92 # SUP 1.56 Upper HA TYR 5 - QE TYR 5 4.09 6 0.24 0.43 + + * + + + # peak 45 # SUP 3.55 Upper QE TYR 5 - QD1 LEU 7 3.73 18 0.37 0.54 +*+ +++++++++ ++++++ # peak 104 # SUP 1.85 QE TYR 5 - QD1 LEU 68 # SUP 5.56 Upper QD PHE 16 - HD3 PRO 17 4.26 20 0.45 0.74 +++++++++++++++++*++ # peak 110 # SUP 7.79 Upper HB2 LYS+ 20 - QD TYR 22 3.74 7 0.24 0.41 + + +++ + * # peak 134 # SUP 3.00 HB3 LEU 7 - QD TYR 22 # SUP 3.13 HG2 LYS+ 20 - QD TYR 22 # SUP 1.99 Upper QD1 LEU 7 - QE TYR 22 3.20 15 0.36 0.58 ++++ ++* + +++ ++++ # peak 144 # SUP 0.02 QE TYR 22 - QG2 VAL 38 # SUP 0.02 QG2 THR 10 - QE TYR 22 # SUP 0.02 QE TYR 22 - QD2 LEU 37 # SUP 0.02 Upper HA1 GLY 53 - QE TYR 77 4.74 19 0.56 0.73 *++++++++++++++ ++++ # peak 182 # SUP 1.82 Upper HA2 GLY 53 - QE TYR 77 4.80 19 0.46 0.81 ++*+ +++++++++++++++ # peak 183 # SUP 1.82 Upper HA VAL 73 - QE TYR 77 4.06 16 0.37 0.51 ++*++ + ++ + +++++++ # peak 185 # SUP 2.45 Upper HB3 PHE 51 - QD TYR 77 4.45 19 0.46 0.63 +++++++++++++*+++++ # peak 195 # SUP 4.87 Upper HD2 HIS 80 - QG1 VAL 82 3.00 7 0.18 0.80 + ++* ++ + # peak 201 # SUP 1.54 Upper HA GLN 49 - HD2 HIS 80 4.48 15 0.42 0.68 * ++ + +++++++++ + + # peak 202 # SUP 1.46 HA ILE 79 - HD2 HIS 80 # SUP 5.43 HA ASN 12 - HD2 HIS 80 # SUP 0.75 HA THR 10 - HD2 HIS 80 # SUP 0.70 Upper HA HIS 80 - HD2 HIS 80 4.31 9 0.30 0.50 ++ + ++ +* ++ # peak 203 # SUP 5.13 Upper HA HIS 80 - HE1 HIS 80 4.63 16 0.48 0.66 + ++ + +++ +++++++*+ # peak 210 # SUP 3.42 Upper QG1 VAL 82 - QE PHE 91 4.37 7 0.25 0.62 + +*+ + + + # peak 225 # SUP 0.71 QG2 ILE 48 - QE PHE 91 # SUP 0.56 Upper QG1 VAL 82 - QD PHE 91 4.62 9 0.32 0.83 + ++ ++ ++* + # peak 228 # SUP 0.69 QD1 LEU 57 - QD PHE 91 # SUP 0.25 Angle PSI ASP- 6 116.00 142.00 11 5.95 9.65 * +++++ +++ + + Angle PSI LEU 7 129.00 155.00 11 5.62 10.06 +* + + ++ + ++ ++ Angle PHI GLU- 8 213.00 249.00 12 5.77 12.01 + ++ +++ ++ +++* Angle PHI ILE 9 234.00 264.00 16 8.19 17.81 ++++* +++ ++ ++ ++++ Angle PHI LEU 28 287.00 307.00 9 5.01 10.35 ++ + ++ + +*+ Angle PSI LEU 28 317.00 337.00 12 6.92 14.10 + + *++++ +++++ Angle PHI ASN 29 285.40 305.40 8 4.84 14.38 + + +++ *++ Angle PHI ASP- 30 284.00 304.00 11 6.58 20.37 + ++*++ + +++ + Angle PSI LEU 31 311.50 331.50 9 4.65 10.74 + ++ ++* ++ + Angle PHI LYS+ 33 281.00 301.00 11 6.07 15.14 + *+ +++++++ + Angle PSI LYS+ 34 317.00 339.00 8 3.72 8.65 +* + + + + ++ Angle PHI LEU 35 283.00 303.00 19 12.85 17.57 ++*++++++++++++++++ Angle PSI LEU 35 309.00 331.00 10 5.31 10.62 ++++ *++ + ++ Angle PHI ASP- 44 263.00 299.00 9 4.26 11.84 + + + ++ + *++ Angle PHI LEU 50 223.00 251.00 6 2.92 6.39 +* + ++ + Angle PSI LEU 50 110.00 132.00 7 3.43 6.83 + +++ * + + Angle PHI PHE 51 233.00 267.00 14 6.44 11.06 + + +++++++++ +* + Angle PSI LYS+ 58 317.00 341.00 16 6.47 8.91 ++++++++*+ + + ++++ Angle PHI GLU- 60 237.00 259.00 12 5.39 8.62 + + +++++ +*+ + + Angle PSI LEU 71 347.00 19.00 9 4.85 8.63 *+ + + +++ + + Angle PHI ILE 79 234.00 258.00 10 5.35 10.17 + + * +++ + + + + Angle PSI VAL 82 134.00 162.00 8 6.28 23.25 * + ++ ++ + + Angle PHI ASP- 83 255.00 281.00 8 3.96 11.32 + ++ *+ + ++ Angle PSI ASP- 83 112.00 140.00 9 8.47 24.65 + * + + ++ + + + Angle PSI ASN 88 124.00 160.00 20 8.38 13.50 +++++++++++++++*++++ Angle PHI PHE 91 245.00 287.00 14 6.19 12.90 ++++*+ +++ + +++ + 194 violated distance constraints. 26 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.72 +/- 0.14 A (0.51..1.01 A) Average heavy atom RMSD to mean : 1.18 +/- 0.14 A (0.94..1.42 A)