Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.60 117 49.5 1.21 36 36.4 0.41 43 653.6 27.86 2 51.72 118 50.3 1.55 37 33.8 0.42 45 628.1 31.17 3 53.20 120 51.0 1.26 42 38.5 0.47 37 566.5 33.04 4 55.08 116 50.7 1.19 47 38.2 0.51 44 619.1 35.82 5 55.72 118 49.1 1.48 46 41.6 0.43 43 631.0 38.49 6 56.26 120 50.8 1.68 45 38.7 0.47 42 594.8 41.89 7 56.31 133 51.1 1.30 48 42.4 0.60 38 652.3 43.47 8 56.97 117 50.1 1.48 48 40.5 0.59 42 607.7 28.86 9 57.18 118 52.9 1.39 53 41.2 0.50 41 586.1 27.78 10 58.36 128 50.6 1.18 44 39.5 0.48 40 673.1 34.05 11 58.47 123 54.0 1.48 38 40.0 0.42 48 696.3 37.57 12 59.67 114 53.1 1.56 48 37.9 0.44 42 644.9 28.83 13 60.44 129 56.3 1.35 37 40.0 0.41 42 618.6 41.48 14 60.91 118 52.3 1.50 46 40.6 0.47 48 706.6 44.98 15 61.25 127 55.6 1.42 42 41.4 0.59 45 653.6 33.58 16 65.42 131 58.5 1.53 50 45.3 0.56 43 623.2 25.45 17 66.18 125 57.8 1.58 51 46.2 0.55 43 614.6 34.04 18 66.51 128 57.4 1.22 53 45.6 0.50 43 687.9 50.38 19 67.37 129 57.6 1.83 56 43.8 0.47 36 605.7 33.45 20 67.50 116 53.0 1.59 58 45.8 0.46 44 727.6 52.09 Ave 59.31 122 53.1 1.44 46 40.9 0.49 42 639.6 36.21 +/- 4.96 6 3.0 0.17 6 3.2 0.06 3 41.1 7.33 Min 51.60 114 49.1 1.18 36 33.8 0.41 36 566.5 25.45 Max 67.50 133 58.5 1.83 58 46.2 0.60 48 727.6 52.09 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 QD1 LEU 74 - QD TYR 83 5.07 6 0.12 0.56 +* + + ++ # peak 10 # SUP 2.21 Upper HB2 LYS+ 66 - QD1 LEU 74 5.05 6 0.09 0.40 + * + + + + # peak 47 # SUP 1.10 HB3 LYS+ 72 - QD1 LEU 74 # SUP 0.30 HB3 PRO 59 - QD1 LEU 74 # SUP 0.52 HB2 PRO 59 - QD1 LEU 74 # SUP 0.93 Upper HG2 LYS+ 78 - QG2 THR 79 3.61 6 0.08 0.31 *++ + ++ # peak 64 # SUP 2.31 Upper HN SER 85 - QG2 VAL 94 4.86 13 0.20 0.63 + +* +++ + ++++++ # peak 160 # SUP 1.50 HN LYS+ 20 - QG2 VAL 94 # SUP 0.33 Upper HZ PHE 21 - QD1 LEU 43 4.66 15 0.29 0.66 + + +++ ++ ++*++++ + # peak 169 # SUP 2.52 QD PHE 21 - QD1 LEU 43 # SUP 2.17 Upper QG2 VAL 94 - HA THR 96 4.21 6 0.11 0.56 + + +*++ # peak 170 # SUP 3.36 QG2 VAL 94 - HA MET 97 # SUP 1.17 Upper QD1 LEU 43 - HB2 LEU 67 4.17 14 0.19 0.54 ++++ + + + ++ ++++* # peak 214 # SUP 2.50 HD3 LYS+ 32 - QD1 LEU 43 # SUP 0.85 HB3 LYS+ 32 - QD1 LEU 43 # SUP 0.90 Upper QD1 LEU 43 - QD1 LEU 67 3.92 8 0.27 0.96 +++* + +++ # peak 260 # SUP 2.30 QD1 LEU 43 - HG13 ILE 68 # SUP 1.28 QD1 LEU 43 - QG1 VAL 47 # SUP 0.50 QD1 LEU 43 - HG LEU 74 # SUP 2.07 Upper QD1 LEU 43 - HG LEU 67 4.32 6 0.09 0.62 + ++ * + + # peak 266 # SUP 1.43 QD1 ILE 19 - QD1 LEU 43 # SUP 0.15 QD1 LEU 43 - QG2 ILE 48 # SUP 0.54 HG12 ILE 19 - QD1 LEU 43 # SUP 0.49 Upper HG2 GLU- 18 - QB ALA 33 4.39 19 0.43 0.89 +*++++++++++ +++++++ # peak 570 # SUP 0.92 Upper HA PRO 59 - HG12 ILE 101 4.85 7 0.11 0.62 + + + ++* + # peak 573 # SUP 1.37 HA PRO 59 - HB2 LEU 67 # SUP 0.27 HA PRO 59 - HB ILE 100 # SUP 0.88 Upper QB ALA 33 - QG1 VAL 40 4.41 9 0.12 0.42 + ++ + * + ++ + # peak 579 # SUP 0.74 QB ALA 33 - QD1 LEU 90 # SUP 0.02 Upper QB ALA 33 - QG2 VAL 40 4.84 13 0.28 0.76 ++ * ++++++ ++++ # peak 582 # SUP 0.72 Upper HA GLU- 75 - QG2 ILE 101 4.79 10 0.29 1.06 +++*+++ +++ # peak 759 # SUP 3.87 HA PRO 59 - QG2 ILE 101 # SUP 1.81 Upper HG LEU 74 - QG2 ILE 101 4.12 6 0.06 0.32 + + + + *+ # peak 789 # SUP 6.39 HB3 LEU 74 - QG2 ILE 101 # SUP 2.05 QG2 ILE 101 - QB ALA 103 # SUP 0.34 Upper HB3 ASP- 28 - QG2 ILE 29 4.69 8 0.14 0.62 ++ +*++ + + # peak 865 # SUP 3.24 HB3 ASP- 28 - HG12 ILE 29 # SUP 4.00 Upper QG2 ILE 29 - HB ILE 48 4.67 18 0.39 0.95 ++++++ *+ ++++++++++ # peak 905 # SUP 2.31 HG12 ILE 29 - HB ILE 48 # SUP 3.27 Upper HA ARG+ 53 - HB3 GLU- 54 3.91 20 1.02 1.67 ++++++++++++++++++*+ # peak 938 # SUP 2.29 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.75 Upper HA LEU 43 - HB ILE 68 4.96 18 0.42 1.17 *++++++++++++ +++++ # peak 941 # SUP 2.31 HA LEU 43 - HG LEU 74 # SUP 2.45 HA LEU 43 - HB2 LEU 74 # SUP 1.50 Upper HA2 GLY 26 - QG2 ILE 48 4.41 12 0.16 0.71 + + + + +* ++++ + + # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.67 Upper HA SER 85 - HB2 PRO 86 3.86 20 0.56 0.78 ++++*+++++++++++++++ # peak 991 # SUP 4.40 HA SER 85 - HB3 PRO 86 # SUP 4.81 HA GLU- 56 - HA1 GLY 58 # SUP 1.60 Upper HG3 GLU- 107 - HA LYS+ 108 3.81 9 0.12 0.50 + + + + + ++ *+ # peak 992 # SUP 3.71 HA GLU- 12 - HG2 GLN 16 # SUP 0.92 HA LYS+ 44 - HA1 GLY 58 # SUP 4.50 Upper HA GLU- 107 - HA LYS+ 108 4.45 10 0.09 0.15 ++ + ++ + ++* + # peak 1012 # SUP 3.12 Upper HA GLU- 75 - HA ILE 101 3.51 14 0.28 0.57 ++ + +++ +* ++ + +++ # peak 1014 # SUP 2.21 HA SER 85 - HA PRO 86 # SUP 2.13 HA GLU- 12 - HA HIS+ 14 # SUP 1.10 HA GLU- 50 - HA GLU- 56 # SUP 0.58 Upper HA LYS+ 44 - HA1 GLY 58 4.87 11 0.23 0.61 + +++ + ++ ++* + # peak 1091 # SUP 4.50 Upper HB2 PRO 59 - HA LYS+ 60 3.89 11 0.22 0.93 +++* + + ++ ++ + # peak 1101 # SUP 2.28 HB3 PRO 59 - HA LYS+ 60 # SUP 2.44 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.92 Upper QD1 ILE 19 - QE PHE 34 4.30 20 0.79 1.35 ++++++++++++*+++++++ # peak 1108 # SUP 1.15 QD1 ILE 19 - HZ PHE 34 # SUP 1.07 QD1 ILE 19 - QD PHE 34 # SUP 1.02 Upper QD1 ILE 68 - HB2 HIS+ 98 4.97 8 0.15 0.65 + ++ + *+ + + # peak 1113 # SUP 1.45 Upper QD1 ILE 19 - HB3 MET 97 3.51 19 0.62 1.16 ++++++++++++++++ ++* # peak 1114 # SUP 3.11 Upper QD1 ILE 48 - HN THR 61 4.81 13 0.31 0.81 + ++ + ++ *+ +++++ # peak 1129 # SUP 2.44 Upper HB3 LEU 17 - HA LEU 90 3.72 9 0.14 0.56 ++ + + + ++ + * # peak 1152 # SUP 4.93 HG LEU 17 - HA LEU 90 # SUP 3.39 Upper QD1 ILE 48 - HB3 LEU 67 3.66 7 0.18 1.03 + ++* + + + # peak 1153 # SUP 2.44 Upper HN GLU- 10 - HA ALA 11 4.28 20 0.59 0.69 ++++++*+++++++++++++ # peak 1231 # SUP 1.70 Upper QD1 ILE 101 - HA GLN 102 4.33 14 0.46 1.12 + + +++ +++*+++ ++ # peak 1262 # SUP 3.01 HA HIS+ 98 - QD1 ILE 101 # SUP 1.08 Upper HG LEU 74 - QD1 ILE 101 4.16 15 0.43 0.98 ++ ++ ++ ++*++++++ # peak 1273 # SUP 5.01 HB3 LEU 74 - QD1 ILE 101 # SUP 1.73 Upper HG LEU 74 - QD1 ILE 101 3.99 10 0.14 0.52 *+++ ++ ++ ++ # peak 1274 # SUP 5.01 QG1 VAL 99 - QD1 ILE 101 # SUP 1.68 HG13 ILE 100 - QD1 ILE 101 # SUP 1.92 Upper HB3 LEU 67 - HG LEU 74 4.41 20 0.39 0.81 +++++++++++++++++++* # peak 1365 # SUP 5.19 HB3 LEU 67 - HB ILE 68 # SUP 3.25 Upper HA2 GLY 26 - HA ILE 48 3.96 18 0.32 0.79 +++++++++* +++++++ + # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.69 Upper HB2 LEU 17 - HB3 GLU- 18 3.81 13 0.32 1.34 + + ++ ++ ++*++ ++ # peak 1396 # SUP 3.90 HB2 LEU 17 - HB VAL 94 # SUP 1.43 Upper HB ILE 19 - HG3 MET 97 3.54 10 0.18 0.91 + + ++ + + +++ * # peak 1488 # SUP 1.20 HB ILE 19 - HB2 HIS+ 98 # SUP 0.70 Upper HB3 LEU 23 - HZ2 TRP 51 4.49 7 0.13 0.77 + + +++* + # peak 1514 # SUP 1.46 HB ILE 19 - QE PHE 34 # SUP 1.94 HB ILE 19 - HZ PHE 34 # SUP 1.12 Upper QD1 ILE 19 - HE2 LYS+ 20 4.94 7 0.10 0.43 ++ ++* ++ # peak 1670 # SUP 2.35 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.07 Upper HB ILE 29 - HB ILE 48 4.48 19 0.42 0.79 +++++++++*+++++ ++++ # peak 1723 # SUP 1.91 HB2 LEU 23 - HB ILE 48 # SUP 0.02 Upper HG LEU 74 - HB ILE 100 5.14 6 0.08 0.73 +++*+ + # peak 1748 # SUP 4.33 Upper HB VAL 62 - HG3 GLU- 64 3.97 15 0.27 0.56 +++++ + +++ ++++ * + # peak 1805 # SUP 0.99 Upper HN SER 49 - HG3 GLU- 56 5.00 7 0.10 0.58 + *+ ++ ++ # peak 1815 # SUP 2.36 HG3 GLU- 56 - HN GLY 58 # SUP 1.56 Upper HG3 GLU- 56 - QG2 VAL 62 4.60 16 0.36 0.78 ++*+++ + + +++++++ + # peak 1824 # SUP 1.23 HG3 GLU- 56 - HG3 LYS+ 63 # SUP 0.39 Upper HG3 GLU- 45 - HA1 GLY 58 3.54 6 0.14 0.93 + *+ + + + # peak 1838 # SUP 2.45 HG2 GLU- 45 - HA1 GLY 58 # SUP 2.54 Upper HB3 PRO 31 - HA ILE 68 4.83 19 0.56 1.11 ++++++++++*+ +++++++ # peak 1893 # SUP 1.50 Upper QG2 THR 96 - HB3 MET 97 5.00 8 0.12 0.48 + ++ + + *+ + # peak 1920 # SUP 1.28 QG2 THR 95 - HB3 MET 97 # SUP 0.84 Upper HB3 LYS+ 72 - HN VAL 94 4.32 19 0.50 0.92 +++*+++++++ ++++++++ # peak 1924 # SUP 4.62 Upper HA LYS+ 55 - HB3 LYS+ 63 4.78 10 0.18 0.69 ++ + + +++ +*+ # peak 2000 # SUP 1.10 Upper HB2 LYS+ 44 - HG LEU 74 4.64 20 0.89 1.57 ++++++++++++++++*+++ # peak 2020 # SUP 1.76 HG LEU 43 - HB2 LYS+ 44 # SUP 0.95 Upper HB3 LYS+ 55 - HB3 LYS+ 63 3.36 10 0.16 0.62 + *+++++ + + + # peak 2054 # SUP 1.68 Upper HB THR 61 - QG2 VAL 62 5.02 7 0.08 0.36 + *+ + ++ + # peak 2134 # SUP 3.91 HB THR 61 - HG3 LYS+ 63 # SUP 1.11 Upper HA ILE 101 - HB3 GLN 102 4.06 9 0.10 0.32 +*+++ + + + + # peak 2157 # SUP 1.63 HA GLU- 50 - HB3 GLU- 56 # SUP 0.58 HA ASN 76 - HB3 GLN 102 # SUP 0.40 HA ILE 100 - HB3 GLN 102 # SUP 0.60 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.40 0.57 ++++++++++++++++*+++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.04 Upper HG2 GLU- 45 - HB2 GLU- 50 4.74 15 0.49 1.05 ++ +++++ ++ *+++ + + # peak 2315 # SUP 2.73 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.75 Upper HB3 GLU- 45 - HB2 GLU- 50 3.87 15 0.61 1.50 ++ ++*++ ++ ++++ + + # peak 2325 # SUP 3.21 HB2 GLU- 45 - HB2 GLU- 50 # SUP 3.07 Upper HG13 ILE 19 - HA ILE 68 5.09 15 0.40 1.15 +++ +++++ ++ + +*++ # peak 2485 # SUP 1.92 Upper QG2 VAL 94 - HB THR 96 4.14 14 0.33 0.95 *+++++++++ +++ + # peak 2501 # SUP 1.95 HG12 ILE 19 - HB THR 96 # SUP 2.15 QD1 ILE 19 - HB THR 96 # SUP 2.29 Upper QD2 LEU 67 - QG2 ILE 68 4.16 16 0.41 0.99 ++++++++*++++ + + + # peak 2530 # SUP 1.94 QD2 LEU 43 - QD2 LEU 67 # SUP 0.08 Upper HG3 ARG+ 84 - HA SER 85 4.77 19 0.28 0.56 ++++ ++++++++++*++++ # peak 2535 # SUP 1.06 Upper HB3 GLU- 75 - HG12 ILE 101 4.50 19 0.53 1.41 +++++++*++++++++++ + # peak 2557 # SUP 4.19 Upper HG LEU 74 - HB3 GLU- 75 4.43 11 0.19 0.76 + + ++ + +++ *++ # peak 2558 # SUP 4.54 HB2 LYS+ 44 - HG LEU 74 # SUP 1.76 Upper HB2 LEU 67 - HG LEU 74 4.12 7 0.13 0.77 ++*++ + + # peak 2572 # SUP 6.27 HG LEU 74 - HG12 ILE 101 # SUP 6.09 HG LEU 74 - HB ILE 100 # SUP 4.33 Upper HG LEU 74 - QD1 ILE 101 4.53 14 0.35 1.21 ++ + ++ +++*+++ ++ # peak 2585 # SUP 5.01 HG LEU 74 - HG13 ILE 101 # SUP 3.66 Upper HN LYS+ 60 - QD2 LEU 74 5.04 13 0.19 0.66 ++ ++ +++ + + *+++ # peak 2667 # SUP 0.72 Upper HN LEU 43 - QD2 LEU 74 4.57 20 1.22 1.83 ++++++++++++++++++*+ # peak 2670 # SUP 1.21 Upper HB2 LEU 67 - QD2 LEU 74 3.55 11 0.22 0.70 +++ + * + +++ ++ # peak 2676 # SUP 3.18 QD2 LEU 74 - HG12 ILE 101 # SUP 1.32 QD2 LEU 74 - HB ILE 100 # SUP 1.51 Upper HA1 GLY 30 - HG3 PRO 31 4.45 8 0.16 1.48 + ++ *+ +++ # peak 2696 # SUP 2.91 Upper HB2 GLN 16 - QD2 LEU 17 4.16 9 0.11 0.59 + + *++++++ # peak 2702 # SUP 1.92 Upper QG2 ILE 48 - HA VAL 62 4.38 19 0.43 1.11 ++++++++++* ++++++++ # peak 2705 # SUP 0.75 Upper HB3 GLU- 75 - QG2 ILE 101 3.92 17 0.34 1.07 +++++++*++++ +++++ # peak 3304 # SUP 6.26 Upper HG3 LYS+ 20 - HB2 ASP- 28 5.50 13 0.14 0.38 ++++ ++++++ + * + # peak 3328 # SUP 2.00 Upper HG3 LYS+ 20 - HB3 ASP- 28 5.50 12 0.13 0.38 ++++ ++ ++ + *++ # peak 3330 # SUP 2.00 Upper HB2 LEU 67 - HB ILE 68 5.26 14 0.39 0.93 +++++ + ++ +*++++ # peak 3333 # SUP 4.18 HB ILE 68 - HB ILE 100 # SUP 0.65 Upper HG12 ILE 48 - HB3 LEU 67 4.23 18 0.53 0.92 ++++ +++++++++++*+ + # peak 3346 # SUP 1.90 HG13 ILE 48 - HB3 LEU 67 # SUP 2.56 Upper QD1 LEU 23 - HA1 GLY 58 5.50 16 0.45 0.99 +++++*+++++ + ++++ # peak 3379 # SUP 0.75 Upper QD1 LEU 23 - HE3 TRP 51 5.50 11 0.20 0.86 + *+++++ + +++ # peak 3381 # SUP 1.84 Upper QD2 LEU 23 - HA1 GLY 58 5.24 19 0.53 0.96 ++*+++++++++++ +++++ # peak 3394 # SUP 0.75 QD2 LEU 23 - HB2 HIS+ 98 # SUP 0.16 Upper QD2 LEU 23 - HZ2 TRP 51 5.36 7 0.11 0.58 + + + + *++ # peak 3399 # SUP 3.78 QD2 LEU 23 - HN VAL 47 # SUP 0.75 Upper HG LEU 74 - HG3 GLU- 75 4.82 8 0.12 0.48 ++ ++ * ++ + # peak 3465 # SUP 4.64 Upper HG LEU 74 - HG12 ILE 100 4.77 13 0.33 1.11 ++++*++ ++ + +++ # peak 3473 # SUP 3.24 Upper HB2 GLN 16 - HN THR 95 5.50 8 0.13 0.52 + +++ +*+ + # peak 3533 # SUP 1.14 Upper HB3 MET 97 - HB2 HIS+ 98 5.30 9 0.16 0.57 ++ +* + + +++ # peak 3537 # SUP 3.60 HB2 HIS+ 98 - HB ILE 100 # SUP 0.34 Upper HG13 ILE 19 - HB3 HIS+ 98 5.50 9 0.23 0.75 ++ + *+++ ++ # peak 3542 # SUP 0.75 HG3 ARG+ 22 - HB3 HIS+ 98 # SUP 0.75 HG LEU 74 - HB3 HIS+ 98 # SUP 0.75 Upper HA LYS+ 44 - HB2 GLU- 45 4.97 20 0.39 0.73 ++*+++++++++++++++++ # peak 3560 # SUP 4.27 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.70 Upper HA ILE 48 - HB2 GLU- 50 5.50 16 0.46 1.20 +++++ * ++++++++++ # peak 3562 # SUP 2.72 HA LYS+ 44 - HB2 GLU- 50 # SUP 2.51 Upper HG2 GLU- 18 - QG2 VAL 94 5.50 6 0.21 0.76 ++ ++* + # peak 3641 # SUP 2.41 HG2 GLU- 18 - QD1 ILE 19 # SUP 1.78 HG2 GLU- 18 - HG12 ILE 19 # SUP 1.99 Upper HA LYS+ 44 - HG3 GLU- 45 5.16 15 0.25 0.88 ++ ++ *+++++ ++ +++ # peak 3645 # SUP 3.75 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.21 Upper HG13 ILE 19 - HB3 PRO 31 5.25 7 0.08 0.25 ++ * + + + + # peak 3663 # SUP 2.20 HB3 LYS+ 20 - HB3 PRO 31 # SUP 3.34 Upper HB3 LYS+ 20 - HD3 PRO 31 5.15 9 0.11 0.49 ++++ + * + ++ # peak 3768 # SUP 2.86 HG13 ILE 19 - HD3 PRO 31 # SUP 1.68 Upper HD3 PRO 31 - HA LEU 43 4.21 20 0.77 1.33 +++++++++++++++++++* # peak 3772 # SUP 1.70 HD3 PRO 31 - HA LYS+ 44 # SUP 0.73 Upper HN LYS+ 66 - QD1 ILE 101 5.35 11 0.23 0.64 +++ +++ +++ +* # peak 3779 # SUP 2.07 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 8 0.10 0.41 + + + + +* ++ # peak 3791 # SUP 1.51 Upper HB2 PHE 34 - QD1 LEU 43 5.50 7 0.08 0.29 +++ + * + + # peak 3831 # SUP 1.62 QD1 LEU 43 - HA1 GLY 58 # SUP 0.90 Upper HG2 PRO 86 - QG1 VAL 94 3.84 16 0.31 0.88 +++++ +++++*++ +++ # peak 3849 # SUP 1.01 HB2 GLU- 18 - QG1 VAL 94 # SUP 1.08 Upper QG1 VAL 94 - HB THR 95 4.53 16 0.49 1.05 +++++ ++++ +*+ ++++ # peak 3850 # SUP 1.81 HA1 GLY 92 - QG1 VAL 94 # SUP 0.25 Upper HG13 ILE 19 - QG2 VAL 94 4.04 15 0.34 1.10 + + + +++++ +++*+ ++ # peak 3853 # SUP 0.85 HB2 LEU 17 - QG2 VAL 94 # SUP 1.98 Upper HG2 PRO 86 - QG2 VAL 94 4.45 13 0.25 0.92 + ++ ++++ + +* +++ # peak 3854 # SUP 1.69 HB2 GLU- 18 - QG2 VAL 94 # SUP 2.75 HB VAL 73 - QG2 VAL 94 # SUP 0.57 Upper HB3 LYS+ 55 - QG2 VAL 62 3.51 12 0.22 0.87 + + ++++++ + +*+ # peak 3874 # SUP 1.20 Upper HB THR 61 - QG2 VAL 62 4.98 15 0.30 0.73 ++ ++*++ + + +++++ + # peak 3876 # SUP 3.91 Upper HB3 LYS+ 72 - HA THR 95 4.44 17 0.62 1.68 +++++*+++++ +++ + ++ # peak 3885 # SUP 2.58 HD3 LYS+ 72 - HA THR 95 # SUP 1.93 Upper QG2 VAL 47 - HE3 TRP 51 3.71 11 0.54 1.74 +++ +++ + +++ * # peak 380 # SUP 1.99 QG1 VAL 47 - HE3 TRP 51 # SUP 2.31 Upper HB2 LYS+ 78 - QE TYR 83 3.78 14 0.20 0.49 ++++ ++ + +*++ + ++ # peak 479 # SUP 1.08 Upper QG2 VAL 73 - QE TYR 83 3.60 11 0.17 0.62 + + ++ + ++* + ++ # peak 480 # SUP 2.39 QG1 VAL 80 - QE TYR 83 # SUP 0.75 HG LEU 74 - QE TYR 83 # SUP 2.41 Upper HD1 TRP 51 - HD2 PRO 52 4.32 18 0.26 0.59 +++++ ++++++++*++ ++ # peak 525 # SUP 2.97 HA ILE 48 - HD1 TRP 51 # SUP 0.80 Upper HA TRP 51 - HE3 TRP 51 4.43 20 0.30 0.45 +++++++++*++++++++++ # peak 532 # SUP 2.94 Upper HA TYR 83 - QE TYR 83 4.54 17 0.31 1.08 + ++++++ +++++*++++ # peak 547 # SUP 2.22 Upper QD2 LEU 74 - QE TYR 83 4.59 11 0.18 0.61 + * ++ +++ +++ + # peak 548 # SUP 3.60 QG2 ILE 68 - QE TYR 83 # SUP 0.45 QD2 LEU 43 - QE TYR 83 # SUP 0.37 Upper QD TYR 83 - HG3 ARG+ 84 4.25 20 0.37 0.64 ++++++++++*+++++++++ # peak 551 # SUP 3.13 Upper HG LEU 23 - HH2 TRP 51 4.24 6 0.08 0.37 + + +++ * # peak 557 # SUP 1.50 Upper QG2 ILE 19 - QE PHE 34 4.38 20 0.60 0.95 +++++++++++*++++++++ # peak 561 # SUP 0.97 Upper QE PHE 21 - HB2 LEU 67 4.44 10 0.18 0.55 + ++++ + + + *+ # peak 571 # SUP 2.00 Upper HN LYS+ 66 - HN ILE 100 5.04 13 0.18 0.48 *++++++++ ++ + + # peak 11 # SUP 1.87 Upper HN LYS+ 66 - HG12 ILE 101 4.73 9 0.26 1.02 ++ + + ++*+ + # peak 25 # SUP 1.99 HN LYS+ 66 - HB ILE 100 # SUP 1.51 HN LYS+ 66 - HB2 LEU 67 # SUP 1.65 Upper QD1 ILE 68 - HN LEU 74 4.28 6 0.15 0.67 + + + *++ # peak 32 # SUP 2.61 HN LEU 74 - QG2 ILE 101 # SUP 1.52 Upper HG LEU 74 - HN ILE 101 4.95 7 0.13 0.70 +++++ + * # peak 54 # SUP 5.68 HB3 LEU 74 - HN ILE 101 # SUP 2.37 Upper HN MET 97 - HA HIS+ 98 4.48 20 0.56 1.09 *+++++++++++++++++++ # peak 71 # SUP 1.57 Upper HN THR 95 - HA THR 96 5.04 8 0.14 0.53 * + ++ + + ++ # peak 96 # SUP 3.91 HA ILE 19 - HN THR 95 # SUP 0.62 Upper HN TRP 51 - HD2 PRO 52 3.96 10 0.13 0.56 + + + ++++ ++ * # peak 170 # SUP 3.06 HA ILE 48 - HN TRP 51 # SUP 1.69 Upper HN GLU- 18 - HB VAL 94 4.75 11 0.24 0.69 + + ++ +++++*+ # peak 200 # SUP 1.55 HB2 GLN 16 - HN GLU- 18 # SUP 2.33 HN GLU- 10 - HB2 GLN 16 # SUP 0.99 Upper HA GLN 16 - HN THR 96 4.15 7 0.10 0.50 ++ ++++ * # peak 207 # SUP 2.12 Upper HA LEU 17 - HN THR 96 4.69 7 0.24 1.11 ++ *+++ + # peak 210 # SUP 2.86 Upper HB2 LEU 17 - HN THR 96 4.67 16 0.34 0.62 +++*+++++ +++ + +++ # peak 212 # SUP 2.87 HG13 ILE 19 - HN THR 96 # SUP 3.01 Upper HB3 LEU 17 - HN THR 96 4.84 19 0.50 1.53 +++++++++++++++*+++ # peak 214 # SUP 0.02 HD3 LYS+ 32 - HN THR 96 # SUP 0.02 HB3 LYS+ 32 - HN THR 96 # SUP 0.02 Upper HN ALA 42 - HG LEU 43 3.73 19 0.33 0.62 ++++++++++ ++++++*++ # peak 233 # SUP 0.81 Upper HA GLN 16 - HN GLU- 18 5.06 15 0.43 0.81 +++++ + +* +++++ ++ # peak 246 # SUP 1.62 HN GLU- 10 - HA GLN 16 # SUP 0.44 Upper QB ALA 91 - HN ALA 93 3.75 11 0.13 0.36 + +++++ ++* + + # peak 290 # SUP 2.02 Upper HA LEU 90 - HN ALA 93 4.26 6 0.11 0.87 + ++ +* + # peak 291 # SUP 1.27 Upper HN ILE 68 - HG LEU 74 5.02 12 0.24 0.70 ++++ + + + +*+++ # peak 458 # SUP 3.13 HG13 ILE 19 - HN ILE 68 # SUP 2.23 Upper HB3 LEU 17 - HN LEU 90 3.81 15 0.25 0.59 +++ + ++++ +++*+++ # peak 491 # SUP 0.79 Upper HB2 PHE 21 - HN ILE 29 5.15 12 0.27 0.95 + ++ +* +++++ ++ # peak 505 # SUP 2.46 Upper HA SER 85 - HN VAL 94 3.44 15 0.30 0.74 +++++++ + +++++*+ # peak 507 # SUP 1.50 HA ARG+ 84 - HN VAL 94 # SUP 1.36 Upper HD3 LYS+ 72 - HN VAL 94 4.15 15 0.28 0.67 +++++ +++ +++ ++* + # peak 510 # SUP 2.55 Upper HB3 MET 97 - HN VAL 99 5.13 15 0.47 1.05 ++ ++ +++++++*+ ++ # peak 540 # SUP 2.63 HB3 ARG+ 22 - HN VAL 99 # SUP 0.69 Upper HN VAL 99 - QD1 ILE 101 5.50 14 0.33 0.75 ++*+++++++ + ++ + # peak 541 # SUP 2.42 QD1 LEU 23 - HN VAL 99 # SUP 2.17 Upper HN VAL 99 - HA ILE 100 4.70 19 0.64 0.81 +++++++++++++* +++++ # peak 552 # SUP 2.88 Upper HN LYS+ 81 - HG3 ARG+ 84 4.62 10 0.14 0.41 ++ + +++++ + * # peak 707 # SUP 2.23 Upper HN THR 46 - HB2 GLU- 50 4.85 6 0.09 0.68 + + + + * + # peak 714 # SUP 1.62 HN THR 46 - HA1 GLY 58 # SUP 1.19 Upper HG3 LYS+ 78 - HN LYS+ 81 3.87 20 0.38 0.83 +++++++++*++++++++++ # peak 718 # SUP 3.97 Upper HN GLU- 50 - HG3 GLU- 50 4.18 10 0.16 0.38 + +++++ ++ + * # peak 726 # SUP 4.15 Upper HN GLU- 45 - HA1 GLY 58 4.20 14 0.31 0.60 *++ + ++++ + +++ ++ # peak 751 # SUP 2.79 Upper HN GLU- 45 - HB3 LEU 67 4.87 9 0.15 0.63 + + + + *++ ++ # peak 752 # SUP 0.87 HG LEU 43 - HN GLU- 45 # SUP 1.12 HN GLU- 45 - HG LEU 74 # SUP 1.67 Upper HN GLU- 45 - HG LEU 74 4.62 19 0.84 1.55 +*+++++++++++++++++ # peak 761 # SUP 1.67 HN GLU- 45 - QG2 VAL 62 # SUP 0.32 QG2 ILE 29 - HN GLU- 45 # SUP 0.02 Upper HN THR 39 - HG LEU 43 4.51 14 0.26 0.61 ++++++++ + + +++ * # peak 807 # SUP 0.75 Upper HN SER 27 - HB ILE 48 5.41 20 0.38 0.70 +++++++++*++++++++++ # peak 818 # SUP 0.75 Upper HN THR 38 - QG1 VAL 40 4.95 6 0.13 0.69 + + *+ + + # peak 864 # SUP 1.42 Upper HN VAL 87 - HB2 SER 88 4.30 10 0.17 0.78 ++ + ++++ +* + # peak 871 # SUP 3.26 Upper HN SER 41 - HA ALA 42 4.80 17 0.15 0.24 ++++++++ +++*++++ + # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.86 9 0.17 0.68 ++ + +++ + +* # peak 942 # SUP 3.02 Upper HB3 LYS+ 55 - HN ASN 57 4.86 6 0.07 0.37 + + + ++* # peak 945 # SUP 1.04 Upper HD22 ASN 57 - HA1 GLY 58 4.66 14 0.29 0.86 +++ ++ ++ ++++*+ + # peak 964 # SUP 2.34 Upper HN LYS+ 60 - HN THR 61 3.94 18 0.30 0.66 ++++ +++++ +++++++*+ # peak 1036 # SUP 4.58 Upper HB2 PRO 59 - HN THR 61 4.53 18 0.32 0.55 ++++++++++ +++++++* # peak 1037 # SUP 2.51 HN THR 61 - HB2 LYS+ 66 # SUP 1.82 HB3 PRO 59 - HN THR 61 # SUP 2.47 Upper QD1 ILE 48 - HN THR 61 5.04 6 0.09 0.43 + + + * ++ # peak 1044 # SUP 2.44 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 0.99 Upper HB ILE 48 - HN GLY 58 5.34 7 0.17 0.74 + + * + ++ + # peak 1065 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.40 10 0.18 0.60 ++ + + ++ * + + + # peak 1074 # SUP 1.82 QD1 ILE 19 - HN GLY 71 # SUP 0.34 Upper HN ARG+ 53 - HB3 GLU- 54 4.19 6 0.08 0.34 + ++ + *+ # peak 1099 # SUP 2.61 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.62 Upper HN ARG+ 53 - HA LYS+ 55 5.50 19 0.30 0.48 + +++*++++++++++++++ # peak 1101 # SUP 0.79 Upper HN LYS+ 20 - HA2 GLY 30 4.93 19 0.59 1.06 ++++++++++++*+++ +++ # peak 1163 # SUP 1.18 Upper HG13 ILE 19 - HN VAL 99 5.50 9 0.27 1.36 + ++ +++++ * # peak 1191 # SUP 0.75 HG3 ARG+ 22 - HN VAL 99 # SUP 1.01 HG LEU 74 - HN VAL 99 # SUP 1.08 Upper HB3 GLU- 75 - HE21 GLN 102 5.50 8 0.07 0.30 ++* ++ ++ + # peak 1221 # SUP 4.01 Angle PSI LEU 17 116.00 146.00 7 5.69 25.15 +*++ + + + Angle PHI ILE 19 239.00 273.00 8 4.64 17.09 ++ + + * +++ Angle PSI ILE 19 124.00 144.00 8 4.29 15.80 + + *+ ++++ Angle PSI LYS+ 20 128.00 162.00 6 4.34 15.97 + + ++* + Angle PHI PHE 21 237.00 261.00 9 4.84 16.39 * + ++++++ + Angle PSI PHE 21 106.00 132.00 15 7.17 16.16 +++ + ++++++ ++++* Angle PSI ARG+ 22 107.00 141.00 8 4.72 13.04 ++++ + ++ * Angle PSI PRO 31 128.00 150.00 10 5.04 14.13 + ++ +++ ++ *+ Angle PSI LYS+ 32 137.00 157.00 18 11.26 17.08 *+++ ++++++++++++ ++ Angle PHI ALA 33 246.00 278.00 10 4.71 14.69 *+++ + ++ ++ + Angle PSI ALA 33 120.00 148.00 8 4.52 11.68 ++ + + ++ + * Angle PHI SER 41 281.00 301.00 6 4.24 20.71 + + *+ ++ Angle PHI ALA 42 282.00 302.00 7 3.56 6.18 + ++ ++*+ Angle PSI ALA 42 314.00 334.00 19 16.36 28.12 +++++++*+++ ++++++++ Angle PHI LEU 43 283.00 303.00 9 4.34 11.64 + ++++ + + * + Angle PSI LEU 43 314.00 338.00 10 5.46 16.26 ++ + ++ + ++ * + Angle PHI LYS+ 44 263.00 301.00 13 7.98 16.91 ++ ++ ++++ + +++* Angle PHI GLU- 45 283.00 303.00 11 7.84 22.48 ++ + ++++ ++ +* Angle PSI GLU- 45 311.00 337.00 16 10.82 26.53 ++ ++ +*++++++++ + + Angle PHI THR 46 286.00 306.00 16 8.18 19.29 +++++++ ++ *+++++ + Angle PSI THR 46 307.00 333.00 9 5.37 23.16 ++ ++ * ++ + + Angle PHI VAL 47 286.00 306.00 17 21.11 41.89 ++ ++*++ +++++++ +++ Angle PSI VAL 47 304.00 324.00 14 10.45 23.60 +++ + +++ +* +++ ++ Angle PHI ILE 48 291.00 311.00 15 9.42 23.95 ++++++++ ++ +* +++ Angle PSI ILE 48 308.00 328.00 14 9.58 31.13 ++*+ + ++++ + +++ + Angle PSI TRP 51 110.00 138.00 16 13.03 26.88 ++ +++++ ++ ++*+ +++ Angle PHI ARG+ 53 285.00 305.00 12 7.53 15.85 *+ ++ +++ ++++ + Angle PSI ARG+ 53 314.00 334.00 20 18.09 24.77 +++*++++++++++++++++ Angle PHI GLU- 54 256.00 286.00 18 15.82 25.45 +++++ +++++++++*++ + Angle PSI GLU- 54 331.00 13.00 15 6.75 11.12 ++ + ++ *+++++++ ++ Angle PHI THR 61 232.00 276.00 19 14.22 21.33 +++++++++++*++++++ + Angle PSI VAL 62 316.00 336.00 7 4.28 12.74 * + +++++ Angle PSI VAL 65 92.00 130.00 11 7.84 17.48 + +++++* + ++ + Angle PHI LYS+ 66 235.00 281.00 8 7.51 43.47 ++ *+ ++ + + Angle PSI LYS+ 66 118.00 152.00 16 11.71 23.81 + +++ ++*++++++ +++ Angle PHI LEU 67 223.00 259.00 6 5.56 35.90 + + + + + * Angle PSI LEU 67 135.00 155.00 18 11.40 26.43 +++*+++++++ +++++++ Angle PSI ILE 68 110.00 146.00 8 4.23 12.90 + + * +++ ++ Angle PHI SER 69 218.00 274.00 10 4.00 11.66 ++*+ + + ++ ++ Angle PHI LYS+ 72 235.00 261.00 8 4.80 15.41 ++ + + ++ *+ Angle PSI LYS+ 72 116.00 150.00 20 20.99 50.38 +++++++++++++++++*++ Angle PHI VAL 73 244.00 278.00 20 23.50 43.55 +++++++++++++++++*++ Angle PSI VAL 73 107.00 137.00 6 3.04 10.58 + +*+ + + Angle PHI THR 79 222.00 272.00 6 3.43 11.69 + + + + *+ Angle PHI VAL 80 284.00 304.00 7 4.05 8.62 *+++ + + + Angle PSI VAL 80 313.00 333.00 17 7.83 15.90 ++++ ++++*+ + ++++++ Angle PHI LEU 90 254.00 298.00 11 4.55 12.58 + + ++ +++*++ + Angle PSI ALA 93 109.00 151.00 13 6.61 19.00 ++++++ +++ *+ + + Angle PHI VAL 94 245.00 279.00 16 13.00 28.83 ++++++ +++ *+++ +++ Angle PSI VAL 94 119.00 147.00 8 6.30 22.58 ++ ++ + + +* Angle PSI THR 95 113.00 139.00 18 12.74 24.56 +++++++++*+ +++++++ Angle PHI THR 96 246.00 294.00 20 20.41 30.37 +++++++++*++++++++++ Angle PHI MET 97 248.00 292.00 13 8.97 22.33 *+++++++ ++ ++ + Angle PSI MET 97 120.00 166.00 18 12.66 37.57 ++ ++++++*+++++++++ Angle PHI HIS+ 98 248.00 288.00 6 5.87 30.90 + *++ + + Angle PSI HIS+ 98 121.00 149.00 17 24.54 52.09 ++++++++++ +++ +++* Angle PHI VAL 99 242.00 268.00 19 21.83 33.04 ++*+++++++++++++ +++ Angle PSI ILE 100 113.00 143.00 8 5.74 31.40 + ++ + + + +* Angle PHI ILE 101 252.00 274.00 17 9.66 17.89 ++*+++++++ +++ ++ ++ Angle PSI ILE 101 107.00 131.00 14 9.49 20.76 ++++*+ +++ + + +++ 164 violated distance constraints. 60 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.23 +/- 0.43 A (1.59..3.34 A) Average heavy atom RMSD to mean : 2.77 +/- 0.49 A (1.96..4.09 A)