Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.99 106 34.1 0.98 21 26.2 0.53 47 633.5 32.02 2 34.06 90 34.6 1.26 10 23.2 0.53 33 520.6 27.23 3 34.74 95 34.6 1.22 17 25.3 0.42 41 570.0 31.26 4 34.92 94 35.0 1.01 17 22.9 0.42 37 564.7 30.79 5 35.54 103 34.3 1.61 28 22.6 0.51 42 634.9 25.80 6 36.91 99 36.4 1.13 19 23.2 0.40 35 583.1 35.43 7 38.09 100 35.1 1.20 26 28.7 0.51 40 605.7 35.82 8 38.16 100 35.5 1.28 32 29.3 0.48 37 557.5 35.87 9 38.46 112 39.1 1.25 34 29.3 0.42 32 503.4 36.67 10 39.16 109 38.5 1.04 18 27.8 0.43 42 606.1 36.03 11 40.41 93 34.2 1.05 19 25.4 0.52 33 621.8 41.21 12 42.15 93 36.6 0.98 25 31.1 0.55 51 706.8 36.17 13 42.57 110 40.6 1.02 33 31.7 0.47 44 647.8 27.28 14 42.66 101 39.6 1.02 25 29.5 0.46 48 677.9 32.42 15 42.87 110 40.0 1.32 36 29.7 0.45 40 599.7 33.72 16 42.94 104 36.5 1.23 22 25.9 0.52 33 630.3 46.24 17 42.94 115 41.5 1.51 30 28.9 0.44 41 566.7 31.24 18 43.82 103 37.9 1.05 26 26.8 0.38 42 705.8 37.83 19 44.70 117 42.3 1.40 38 34.2 0.46 41 623.2 32.97 20 44.71 115 43.7 1.04 25 30.2 0.39 49 664.5 34.14 Ave 39.69 103 37.5 1.18 25 27.6 0.46 40 611.2 34.01 +/- 3.64 8 2.9 0.18 7 3.1 0.05 5 53.8 4.65 Min 33.99 90 34.1 0.98 10 22.6 0.38 32 503.4 25.80 Max 44.71 117 43.7 1.61 38 34.2 0.55 51 706.8 46.24 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN SER 69 - QD1 LEU 74 4.72 7 0.16 0.80 + + + *+++ # peak 4 # SUP 2.00 Upper QD1 LEU 74 - QD TYR 83 4.76 9 0.14 0.59 + + ++++ * ++ # peak 10 # SUP 2.00 Upper HB3 LEU 67 - QD1 LEU 74 4.65 6 0.08 0.42 ++ +* ++ # peak 57 # SUP 2.86 QB ALA 70 - QD1 LEU 74 # SUP 0.47 Upper HA LEU 43 - QD1 LEU 74 4.47 15 0.51 1.28 + +++*+++++ ++++ + # peak 119 # SUP 1.83 Upper HA PRO 112 - HB2 LYS+ 113 4.10 16 0.26 0.58 ++ ++++ +* +++++ +++ # peak 143 # SUP 1.00 HG3 GLU- 18 - HA PRO 104 # SUP 0.71 Upper QE PHE 21 - QD1 LEU 43 4.81 11 0.22 0.88 +++++ + + +*++ # peak 168 # SUP 3.06 Upper HZ PHE 21 - QD1 LEU 43 4.37 12 0.28 1.06 +++++ ++ ++ ++* # peak 169 # SUP 2.12 QD PHE 21 - QD1 LEU 43 # SUP 2.89 Upper QD1 LEU 43 - QD1 LEU 67 3.67 11 0.20 0.69 + + ++++ + +++ * # peak 260 # SUP 2.37 QD1 LEU 43 - HG13 ILE 68 # SUP 1.65 Upper QD1 LEU 43 - HG LEU 67 4.05 11 0.20 0.64 +++ +++ *+ +++ # peak 266 # SUP 1.81 QG2 VAL 40 - QD1 LEU 43 # SUP 0.75 Upper QG1 VAL 94 - HA LYS+ 113 4.53 17 0.42 1.05 + ++++ +++*++++++++ # peak 294 # SUP 0.82 QG1 VAL 94 - HA PRO 116 # SUP 0.28 Upper QG2 VAL 87 - HA PRO 116 4.15 6 0.07 0.28 + + + * + + # peak 440 # SUP 1.49 QG2 VAL 105 - HA GLU- 107 # SUP 1.96 QG2 VAL 87 - HA ASP- 115 # SUP 1.89 Upper HB2 LEU 17 - QB ALA 33 3.75 13 0.20 0.71 + ++ +++++ +++*+ # peak 575 # SUP 1.82 Upper QG2 VAL 87 - HA SER 88 4.52 8 0.11 0.43 ++* ++ + + + # peak 824 # SUP 2.67 Upper HA PRO 52 - HA ARG+ 53 4.19 20 0.36 0.49 *+++++++++++++++++++ # peak 932 # SUP 1.31 Upper HA LEU 43 - HB ILE 68 4.66 6 0.07 0.53 + * + + ++ # peak 941 # SUP 1.99 HA LEU 43 - HB2 LEU 74 # SUP 1.50 HA LEU 43 - HB3 LYS+ 66 # SUP 0.28 Upper HA LEU 23 - QD1 ILE 29 4.50 9 0.16 0.76 + ++++ +++* # peak 988 # SUP 1.44 Upper HA GLU- 107 - HA LYS+ 108 4.17 20 0.22 0.37 ++++*+++++++++++++++ # peak 1012 # SUP 2.59 Upper HB2 PRO 59 - HA LYS+ 60 3.65 9 0.14 0.61 +++ + + + *++ # peak 1101 # SUP 2.18 HB3 PRO 59 - HA LYS+ 60 # SUP 2.52 Upper QD1 ILE 48 - HN THR 61 4.52 13 0.15 0.36 ++++ *+ + +++ +++ # peak 1129 # SUP 2.92 QD1 ILE 48 - HN GLU- 64 # SUP 0.75 Upper QD1 ILE 48 - HB2 SER 85 3.86 17 0.48 0.90 + ++++++ ++++++*+++ # peak 1145 # SUP 2.62 QD1 ILE 48 - HD2 PRO 86 # SUP 1.77 QD1 ILE 48 - HD3 PRO 86 # SUP 0.85 Upper QD1 ILE 101 - HA GLN 102 4.07 14 0.27 1.13 ++ * ++++ + ++++++ # peak 1262 # SUP 3.02 HA HIS+ 98 - QD1 ILE 101 # SUP 0.89 Upper QD1 ILE 101 - HA LYS+ 110 4.40 15 0.30 0.70 + ++++++ + +*+ ++++ # peak 1268 # SUP 2.88 HA GLU- 18 - QD1 ILE 101 # SUP 0.95 QD1 ILE 101 - HA GLU- 109 # SUP 0.64 Upper QG1 VAL 99 - QD1 ILE 101 3.74 11 0.17 0.90 + +++ + +*++ ++ # peak 1274 # SUP 1.87 HG13 ILE 100 - QD1 ILE 101 # SUP 1.93 Upper HB3 ARG+ 53 - HD3 ARG+ 53 3.33 14 0.17 0.35 + +++++* + ++ +++ + # peak 1442 # SUP 1.46 Upper HB ILE 19 - QE PHE 34 4.21 12 0.28 0.94 + ++++ ++ ++++ * # peak 1514 # SUP 3.59 HB ILE 19 - QD PHE 34 # SUP 3.95 HB ILE 19 - HZ PHE 34 # SUP 1.31 Upper QD1 ILE 19 - HE2 LYS+ 20 4.63 16 0.21 0.53 + ++++ +++ +* ++++++ # peak 1670 # SUP 2.28 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.19 HE2 LYS+ 20 - QG2 ILE 101 # SUP 0.24 Upper HA LEU 43 - HB ILE 68 4.93 8 0.22 0.85 + ++ ++ + +* # peak 1679 # SUP 1.99 Upper HG3 GLU- 64 - HA VAL 65 4.76 7 0.15 1.02 + + ++ * + + # peak 1802 # SUP 1.93 Upper HN GLU- 18 - HG3 GLU- 18 4.84 6 0.09 0.39 + *+ + + + # peak 1812 # SUP 6.01 Upper HG3 GLU- 56 - QG2 VAL 62 4.31 14 0.19 0.51 + +++++ ++ + +++*+ # peak 1824 # SUP 0.68 HG3 GLU- 56 - HG3 LYS+ 63 # SUP 0.23 Upper QD1 ILE 19 - HB3 LYS+ 20 4.21 9 0.22 0.89 +* + + + ++++ # peak 1849 # SUP 3.64 QD1 ILE 19 - HB2 LYS+ 20 # SUP 3.61 HG12 ILE 19 - HB2 LYS+ 20 # SUP 3.50 HG12 ILE 19 - HB3 LYS+ 20 # SUP 2.40 Upper HB3 LYS+ 32 - QE PHE 34 4.34 11 0.14 0.49 + + +++*+++++ # peak 1855 # SUP 5.80 HB3 LYS+ 32 - HZ PHE 34 # SUP 5.30 HB3 LYS+ 32 - QD PHE 34 # SUP 4.80 Upper HB3 MET 97 - HA VAL 99 4.74 20 0.81 1.05 +++++++++++++++++*++ # peak 1912 # SUP 1.64 Upper HB3 LYS+ 72 - HA VAL 94 4.09 8 0.14 0.76 + + ++ ++ +* # peak 1913 # SUP 3.24 Upper HG13 ILE 68 - HB3 MET 97 4.68 9 0.14 0.58 + + ++ + ++ * + # peak 1921 # SUP 0.75 HB3 MET 97 - QG2 VAL 99 # SUP 2.04 QD1 LEU 67 - HB3 MET 97 # SUP 0.41 Upper HB3 LYS+ 72 - QG1 VAL 94 3.74 8 0.11 0.53 + +* + + + ++ # peak 1934 # SUP 4.35 HB3 LYS+ 72 - QB ALA 93 # SUP 1.43 Upper QD1 LEU 23 - HB VAL 99 4.38 7 0.10 0.45 + +++ + +* # peak 1936 # SUP 2.95 HB VAL 99 - QD1 ILE 101 # SUP 1.72 QD1 ILE 101 - HG2 GLN 102 # SUP 1.64 Upper HG LEU 43 - HB2 LYS+ 44 4.35 17 0.51 1.32 ++++ +++++++++*++ + # peak 2020 # SUP 0.56 HB3 LEU 90 - HB3 LYS+ 110 # SUP 0.02 Upper HA PRO 86 - HB2 PRO 116 4.08 7 0.08 0.40 +++ + ++ * # peak 2064 # SUP 1.61 Upper HB2 PRO 86 - HB2 PRO 116 2.83 9 0.11 0.44 ++ + +++++* # peak 2089 # SUP 4.04 HB3 PRO 86 - HB2 PRO 116 # SUP 3.70 Upper HB2 PRO 86 - QG2 VAL 87 3.77 11 0.17 0.51 * +++++ + + +++ # peak 2101 # SUP 4.96 Upper HA ILE 101 - HB3 GLN 102 3.81 20 0.37 0.63 +*++++++++++++++++++ # peak 2157 # SUP 1.63 HB3 GLN 102 - HA ALA 103 # SUP 1.72 Upper HD3 LYS+ 20 - HG13 ILE 100 4.22 6 0.06 0.43 + + + * + + # peak 2266 # SUP 4.16 Upper HB2 TRP 51 - HD2 PRO 52 3.88 19 0.50 0.84 +++++++++++++++++*+ # peak 2274 # SUP 3.31 Upper HB2 GLU- 50 - HG3 PRO 86 3.63 14 0.33 0.75 * ++++ ++++ ++ +++ # peak 2325 # SUP 1.68 HB3 GLU- 45 - HB2 GLU- 50 # SUP 1.78 HB2 GLU- 45 - HB2 GLU- 50 # SUP 1.11 Upper HB2 LEU 67 - HG13 ILE 68 4.46 6 0.12 0.92 +*+ + + + # peak 2466 # SUP 3.45 HB2 LEU 67 - HG12 ILE 68 # SUP 3.66 HG13 ILE 68 - HB3 MET 97 # SUP 0.75 HG12 ILE 68 - HB3 MET 97 # SUP 1.31 Upper HB THR 38 - HG13 ILE 68 4.44 7 0.07 0.52 + + + + * + + # peak 2479 # SUP 2.29 HB THR 38 - QD1 LEU 67 # SUP 1.06 HB THR 38 - QG1 VAL 40 # SUP 1.28 Upper HG12 ILE 19 - HB3 MET 97 3.85 16 0.54 1.51 ++++ ++++++++ *+++ # peak 2495 # SUP 0.93 Upper QG2 VAL 94 - HB THR 96 3.88 7 0.25 1.35 ++ ++++ * # peak 2501 # SUP 1.50 Upper HB THR 96 - HA MET 97 4.81 19 0.37 0.93 +++*++++++++++ +++++ # peak 2508 # SUP 0.69 Upper QD2 LEU 67 - HB ILE 68 3.65 16 0.47 0.93 ++++*++ ++++ ++ + ++ # peak 2526 # SUP 4.47 Upper HG3 ARG+ 84 - HA SER 85 4.47 6 0.06 0.18 + ++ * ++ # peak 2535 # SUP 1.06 Upper HG LEU 17 - HA PRO 104 4.57 12 0.14 0.46 + ++ *++ ++++ + + # peak 2617 # SUP 1.65 Upper HA LEU 43 - QD2 LEU 74 4.32 9 0.42 1.21 ++++ + +* + + # peak 2672 # SUP 2.54 Upper HB2 SER 69 - QD2 LEU 74 3.92 8 0.14 0.80 ++ + + + *++ # peak 2673 # SUP 1.60 Upper HB2 LEU 67 - QD2 LEU 74 3.33 7 0.13 0.58 ++ ++ + +* # peak 2676 # SUP 2.47 Upper HB3 LEU 67 - QD2 LEU 74 4.06 8 0.19 0.73 ++ + *++ ++ # peak 2677 # SUP 4.13 Upper HA1 GLY 30 - HG3 PRO 31 4.18 15 0.25 0.69 +++ +*+++ +++ ++ ++ # peak 2696 # SUP 2.48 Upper QD1 ILE 48 - HA VAL 62 4.19 8 0.10 0.50 ++++ * + ++ # peak 2813 # SUP 3.90 HG12 ILE 48 - HA VAL 62 # SUP 1.64 Upper QD2 LEU 23 - HN ILE 29 4.52 17 0.32 0.73 + ++++*+++++++ ++ ++ # peak 2865 # SUP 2.60 Upper HA LEU 90 - QD2 LEU 90 3.57 6 0.06 0.33 + + +* ++ # peak 2941 # SUP 3.18 QD2 LEU 90 - HA PRO 112 # SUP 1.65 Upper QD1 ILE 68 - QG1 VAL 99 3.60 10 0.17 0.68 ++ + ++* + +++ # peak 3020 # SUP 0.55 QG1 VAL 99 - QG2 ILE 101 # SUP 1.02 Upper QG1 VAL 99 - QD1 ILE 101 3.68 12 0.15 0.57 + ++ ++ + ++ +*++ # peak 3024 # SUP 1.87 QD1 LEU 23 - QG1 VAL 99 # SUP 1.13 Upper HA PHE 21 - QG2 ILE 29 4.55 7 0.11 0.64 +* ++ +++ # peak 3121 # SUP 1.94 HA PHE 21 - HG12 ILE 29 # SUP 0.88 HA PHE 21 - QG2 VAL 99 # SUP 0.45 Upper HB2 LEU 67 - HB ILE 68 4.94 16 0.34 0.88 +++++++++++ ++++ * # peak 3333 # SUP 5.42 Upper HG12 ILE 48 - HB3 LYS+ 60 3.97 6 0.08 0.49 * + + ++ + # peak 3346 # SUP 1.42 HG13 ILE 48 - HB3 LYS+ 60 # SUP 1.06 Upper QD1 LEU 23 - HA ASP- 115 4.19 11 0.18 0.65 + * + ++ +++++ + # peak 3376 # SUP 3.03 QD1 LEU 23 - HA PRO 116 # SUP 2.79 Upper QD2 LEU 23 - HB VAL 99 5.27 14 0.27 0.81 +++ + +*++++ ++ ++ # peak 3392 # SUP 1.12 Upper QD2 LEU 23 - HZ2 TRP 51 5.03 13 0.17 0.59 +++++ + *+ ++++ + # peak 3399 # SUP 1.50 Upper QD2 LEU 17 - HA PRO 104 4.88 6 0.07 0.34 + + + + + * # peak 3424 # SUP 1.65 Upper HG2 PRO 31 - HA ILE 68 5.16 11 0.21 0.74 ++++++ * +++ + # peak 3432 # SUP 0.75 Upper HG3 PRO 31 - HA ILE 68 5.50 11 0.16 0.53 +++++* + +++ + # peak 3433 # SUP 0.75 Upper HA ILE 68 - QD2 LEU 74 4.77 9 0.17 0.65 + + ++++ * ++ # peak 3437 # SUP 2.01 Upper QG2 VAL 99 - HG12 ILE 100 4.17 13 0.28 0.66 +*+ ++ + ++ ++ +++ # peak 3472 # SUP 1.32 Upper QD1 LEU 67 - HA VAL 73 5.06 10 0.22 0.88 ++++ *+ + ++ + # peak 3487 # SUP 1.71 HG12 ILE 68 - HA VAL 73 # SUP 0.69 HG13 ILE 68 - HA VAL 73 # SUP 0.92 Upper HG13 ILE 19 - HN ILE 68 4.86 13 0.46 1.61 ++++*+ + ++ + + ++ # peak 3489 # SUP 2.21 Upper HB2 GLU- 50 - HD3 PRO 86 5.50 12 0.24 0.97 +++ ++* ++ +++ + # peak 3562 # SUP 0.60 HB2 GLU- 50 - HD2 PRO 86 # SUP 1.20 HB2 GLU- 50 - HB2 SER 85 # SUP 0.47 Upper HB3 LYS+ 20 - HG3 PRO 31 4.96 15 0.23 0.65 +++* ++++ +++++++ # peak 3637 # SUP 1.82 HB2 LYS+ 20 - HG3 PRO 31 # SUP 2.14 HB3 LYS+ 20 - HB ILE 29 # SUP 2.89 HB2 LYS+ 20 - HB ILE 29 # SUP 2.79 Upper HG13 ILE 19 - HB3 PRO 31 4.93 6 0.10 0.50 + + *++ + # peak 3663 # SUP 2.49 HG3 LYS+ 20 - HB3 PRO 31 # SUP 1.63 HB3 LYS+ 20 - HB3 PRO 31 # SUP 3.52 Upper HB ILE 48 - HB2 SER 85 5.11 18 0.46 0.98 +++ + +++*++++++++++ # peak 3673 # SUP 2.25 HB ILE 48 - HD2 PRO 86 # SUP 1.44 Upper QE PHE 21 - HB3 LEU 43 5.50 9 0.12 0.44 + *+ + ++ + + + # peak 3699 # SUP 2.42 QE PHE 21 - HB2 LEU 43 # SUP 2.74 Upper QD2 LEU 23 - HB3 ASP- 115 4.93 7 0.06 0.26 + + ++ ++ * # peak 3738 # SUP 3.13 Upper QD1 ILE 19 - HB3 PHE 34 5.35 15 0.30 0.62 + +++ +++ ++++++ *+ # peak 3792 # SUP 2.02 QD1 ILE 19 - HD3 PRO 35 # SUP 0.95 Upper QD1 ILE 68 - HB3 MET 97 3.47 9 0.17 0.69 + + ++* + +++ # peak 3797 # SUP 2.70 HB2 LEU 67 - QD1 ILE 68 # SUP 4.30 Upper QD1 ILE 29 - HB2 GLU- 50 5.36 9 0.10 0.32 +++ + ++ ++ * # peak 3798 # SUP 1.56 Upper HB3 ASP- 28 - QD1 ILE 29 5.24 7 0.12 0.70 + +++ * + + # peak 3799 # SUP 3.80 Upper QB ALA 37 - HB THR 38 5.08 15 0.18 0.44 ++ ++++++ + *+++++ # peak 3820 # SUP 2.76 Upper HB2 PHE 34 - QD1 LEU 43 5.50 16 0.26 0.87 ++++++ +++++++ ++* # peak 3831 # SUP 1.60 Upper HB3 LYS+ 72 - QG1 VAL 94 3.64 10 0.12 0.38 * ++ +++ ++++ # peak 3848 # SUP 4.35 HD3 LYS+ 72 - QG1 VAL 94 # SUP 2.33 QG1 VAL 94 - HG3 PRO 112 # SUP 1.44 Upper QG1 VAL 94 - HB THR 95 4.25 9 0.11 0.41 + + + ++ *+ + + # peak 3850 # SUP 1.83 HA1 GLY 92 - QG1 VAL 94 # SUP 0.78 Upper HB3 LYS+ 72 - QG2 VAL 94 3.63 6 0.18 1.24 ++ ++ + * # peak 3852 # SUP 5.77 Upper QB ALA 91 - QG2 VAL 94 3.79 8 0.13 0.47 ++ + +++ + * # peak 3853 # SUP 2.30 Upper HA ALA 91 - QG2 VAL 94 4.04 18 0.52 1.09 ++++++++*+ + +++++++ # peak 3858 # SUP 1.78 HA LEU 90 - QG2 VAL 94 # SUP 1.33 Upper HB THR 61 - QG2 VAL 62 4.67 8 0.13 0.54 + ++ + ++ *+ # peak 3876 # SUP 3.90 Upper QD PHE 21 - QG2 ILE 29 3.96 11 0.12 0.40 + ++++ +++ +*+ # peak 303 # SUP 2.92 QD PHE 21 - HG12 ILE 29 # SUP 3.74 QD PHE 21 - HG12 ILE 68 # SUP 1.61 Upper HE3 TRP 51 - HD2 PRO 52 4.95 19 0.54 1.05 ++++++++++*++++++ ++ # peak 531 # SUP 3.31 Upper HA TYR 83 - QE TYR 83 5.22 10 0.21 0.50 *++ + + + + + ++ # peak 547 # SUP 2.18 Upper HB3 LYS+ 81 - QD TYR 83 4.88 16 0.24 0.53 +++++ +++ * +++++++ # peak 551 # SUP 0.96 QD TYR 83 - HG3 ARG+ 84 # SUP 2.79 Upper QD2 LEU 74 - QD TYR 83 5.22 7 0.13 0.56 + + + *+ ++ # peak 553 # SUP 2.00 Upper QE PHE 21 - HB2 LEU 67 5.11 14 0.45 1.06 + +++ +*++++ +++ + # peak 571 # SUP 2.20 QE PHE 21 - HB3 ARG+ 22 # SUP 1.06 Upper QG2 ILE 101 - HN GLN 102 4.01 12 0.16 0.31 + *++ ++ + ++ +++ # peak 40 # SUP 4.52 Upper HN GLN 102 - HA LYS+ 110 4.65 12 0.19 0.66 + + + ++++ + +*+ + # peak 45 # SUP 2.07 HA GLU- 18 - HN GLN 102 # SUP 0.65 Upper QG2 VAL 94 - HN MET 97 4.08 17 0.51 1.26 +*+ ++++++ +++++ +++ # peak 69 # SUP 1.18 HG12 ILE 19 - HN MET 97 # SUP 1.55 QD1 ILE 19 - HN MET 97 # SUP 0.73 Upper QG2 ILE 19 - HN LYS+ 20 4.03 10 0.13 0.44 + * ++ ++ +++ + # peak 125 # SUP 4.69 Upper HB3 LEU 90 - HN ALA 91 4.14 7 0.10 0.50 + +*+ ++ + # peak 155 # SUP 3.19 Upper HN ILE 19 - QG2 ILE 100 5.20 11 0.28 0.78 + + + + ++*+++ + # peak 165 # SUP 0.54 HN ILE 19 - HG13 ILE 68 # SUP 0.58 Upper HN TRP 51 - HD2 PRO 52 3.64 20 0.37 1.03 +++++++++++++++++++* # peak 170 # SUP 3.31 Upper QG2 THR 95 - HN THR 96 4.07 8 0.08 0.32 ++ + +* + + + # peak 188 # SUP 4.06 Upper HN GLU- 18 - QD1 ILE 19 5.43 8 0.13 0.54 + ++ + *+ + + # peak 206 # SUP 4.28 HN GLU- 18 - HG12 ILE 19 # SUP 4.23 HN GLU- 18 - QG2 ILE 101 # SUP 0.46 Upper HN ILE 19 - HG13 ILE 68 4.70 7 0.08 0.42 ++ + ++ *+ # peak 213 # SUP 0.58 HN ILE 19 - QG2 VAL 99 # SUP 0.17 HN LEU 17 - QG2 VAL 105 # SUP 0.02 Upper HN GLU- 18 - HG2 GLU- 18 4.09 6 0.07 0.31 ++ + *+ + # peak 243 # SUP 7.88 Upper HB3 ARG+ 53 - HN LYS+ 55 3.79 18 0.27 0.75 +++++++++ +++++++ +* # peak 413 # SUP 1.85 Upper QB ALA 91 - HN VAL 94 4.07 20 0.32 0.49 ++++++++++++*+++++++ # peak 506 # SUP 1.50 Upper HB3 MET 97 - HN VAL 99 4.71 7 0.09 0.55 +* ++ ++ + # peak 540 # SUP 4.01 HB3 ARG+ 22 - HN VAL 99 # SUP 2.84 Upper QD1 LEU 23 - HN VAL 99 5.10 11 0.24 0.81 +++ ++ ++++* + # peak 541 # SUP 2.12 HN VAL 99 - QD1 ILE 101 # SUP 1.37 Upper QD2 LEU 90 - HN LYS+ 110 3.66 20 0.38 0.85 ++++++++++++*+++++++ # peak 564 # SUP 1.04 Upper HN ILE 19 - HN PHE 34 4.59 10 0.16 0.71 + +++++ + * ++ # peak 691 # SUP 2.29 HN LEU 17 - HN PHE 34 # SUP 1.47 Upper HN THR 46 - HB2 GLU- 50 4.46 12 0.26 0.77 ++++ + ++++ + +* # peak 714 # SUP 0.60 Upper HN GLU- 50 - HG3 GLU- 50 3.84 9 0.17 0.67 ++ + + +*+ ++ # peak 726 # SUP 4.15 Upper HG2 GLU- 64 - HN VAL 65 3.68 8 0.19 0.65 + +++ + +* + # peak 743 # SUP 3.08 Upper HN GLU- 45 - QG2 VAL 62 4.01 16 0.30 0.91 +++ ++ ++++++++++* # peak 750 # SUP 1.35 QG2 ILE 29 - HN GLU- 45 # SUP 0.25 Upper HN GLU- 45 - HB3 LEU 67 4.48 6 0.12 0.63 +++ + *+ # peak 752 # SUP 0.75 HG LEU 43 - HN GLU- 45 # SUP 0.96 Upper HN SER 88 - HA PRO 116 4.89 8 0.08 0.33 * + + ++ ++ + # peak 770 # SUP 1.35 HN SER 88 - HA ASP- 115 # SUP 1.76 Upper HN LYS+ 44 - HB3 LEU 67 4.40 17 0.48 1.10 ++++*++++ ++ ++++ ++ # peak 780 # SUP 1.78 Upper HN THR 39 - HG LEU 43 4.14 16 0.27 0.76 +++*+++ + ++++ + +++ # peak 807 # SUP 0.75 Upper HA1 GLY 26 - HN ASP- 28 3.51 19 0.36 0.62 + ++++++++++++++*+++ # peak 824 # SUP 2.35 HA2 GLY 26 - HN ASP- 28 # SUP 1.47 Upper HB2 ASP- 36 - HN ALA 37 4.32 6 0.06 0.14 ++ * ++ + # peak 837 # SUP 2.60 Upper HN THR 38 - QG1 VAL 40 4.55 9 0.08 0.28 *+ ++++ ++ + # peak 864 # SUP 1.29 HN THR 38 - HG13 ILE 68 # SUP 1.16 HN THR 38 - QD1 LEU 67 # SUP 0.93 Upper HN GLU- 64 - HA VAL 65 4.54 9 0.22 0.86 +*++ ++ + + + # peak 892 # SUP 2.20 Upper HN SER 41 - HA ALA 42 4.42 20 0.62 0.99 ++++++*+++++++++++++ # peak 934 # SUP 1.31 Upper HG3 GLU- 56 - HN ASN 57 4.27 15 0.21 0.37 +++ +++ + + ++++ *++ # peak 941 # SUP 3.22 Upper HB3 LYS+ 55 - HN ASN 57 4.47 16 0.24 0.66 + + +++ ++++ ++++*++ # peak 945 # SUP 1.06 Upper HN LYS+ 60 - HN THR 61 3.62 11 0.13 0.32 +++*++ +++ + + # peak 1036 # SUP 4.84 Upper HB2 PRO 59 - HN THR 61 4.17 13 0.15 0.36 +++ + ++ * +++ +++ # peak 1037 # SUP 2.21 HB3 PRO 59 - HN THR 61 # SUP 2.42 Upper HN THR 61 - HG3 GLU- 64 4.96 13 0.23 0.80 ++ +++++ +++ *+ + # peak 1042 # SUP 0.74 Upper HN ASN 57 - HN GLY 58 4.10 6 0.06 0.27 + +* + + + # peak 1064 # SUP 3.40 Upper HN THR 24 - HA ASP- 115 4.02 9 0.16 0.50 + + ++ * +++ + # peak 1091 # SUP 1.68 HN THR 24 - HA PRO 116 # SUP 2.59 Upper HD3 PRO 31 - HN LYS+ 32 4.91 20 0.25 0.31 +++++++++++++++++++* # peak 1102 # SUP 2.53 HA1 GLY 30 - HN LYS+ 32 # SUP 2.27 Upper HN LYS+ 20 - HA2 GLY 30 4.53 11 0.26 0.90 +++ + ++ ++*+ + # peak 1163 # SUP 1.47 Upper HA VAL 94 - HN THR 96 5.50 6 0.08 0.38 ++ * ++ + # peak 1189 # SUP 2.08 Angle PHI LYS+ 20 204.00 242.00 6 4.11 15.31 + + + + *+ Angle PHI ASP- 28 210.00 256.00 15 6.55 11.90 + ++ ++++++ +++ * ++ Angle PSI PRO 31 128.00 150.00 20 20.83 31.26 ++*+++++++++++++++++ Angle PHI LYS+ 32 205.00 253.00 19 14.25 24.35 ++*++++++++++++ ++++ Angle PSI LYS+ 32 137.00 157.00 20 13.48 23.29 ++++*+++++++++++++++ Angle PHI ALA 33 246.00 278.00 20 17.39 25.80 ++++*+++++++++++++++ Angle PSI PHE 34 116.00 164.00 6 3.28 9.72 + + + + +* Angle PHI VAL 40 282.00 302.00 7 3.79 9.43 + + + ++* + Angle PSI VAL 40 319.00 339.00 6 4.00 10.60 *++ + + + Angle PSI ALA 42 314.00 334.00 6 2.43 10.07 + + + + + * Angle PSI LEU 43 314.00 338.00 15 8.45 18.53 ++++++ + ++ +*++ ++ Angle PHI GLU- 45 283.00 303.00 12 5.49 14.99 * + ++++ +++ + ++ Angle PHI THR 46 286.00 306.00 9 4.06 9.72 ++* ++++ ++ Angle PSI THR 46 307.00 333.00 8 4.56 12.19 * ++ +++ + + Angle PHI VAL 47 286.00 306.00 13 7.32 15.06 *+++ + +++++ ++ + Angle PSI VAL 47 304.00 324.00 7 3.47 10.93 ++ + *++ + Angle PHI ILE 48 291.00 311.00 13 7.31 17.02 +++ ++ +++++ + +* Angle PSI TRP 51 110.00 138.00 15 7.12 13.64 + ++++++ ++ ++++*+ Angle PHI ARG+ 53 285.00 305.00 6 3.94 18.84 + *+ +++ Angle PSI ARG+ 53 314.00 334.00 19 12.39 28.45 ++++++++++++++++*++ Angle PHI GLU- 54 256.00 286.00 18 9.43 25.15 ++ ++++++++++++ +*++ Angle PSI VAL 65 92.00 130.00 7 4.44 16.04 * ++ + + ++ Angle PHI LYS+ 66 235.00 281.00 9 4.13 13.03 + +++* + + + + Angle PSI LYS+ 66 118.00 152.00 7 3.68 20.91 + ++ + *+ + Angle PHI LEU 67 223.00 259.00 8 5.25 17.36 + +++ + ++ * Angle PSI LEU 67 135.00 155.00 16 16.46 36.17 ++++ ++++ +*++++ + + Angle PHI ILE 68 227.00 253.00 13 11.69 30.41 +++++ ++ +*++++ Angle PSI ILE 68 110.00 146.00 10 7.35 26.81 + +++* +++ + + Angle PHI SER 69 218.00 274.00 10 5.69 18.36 + + *+ + + ++ + + Angle PSI SER 69 110.00 134.00 9 4.64 10.46 +*++ +++ ++ Angle PSI LYS+ 72 116.00 150.00 10 8.32 30.79 * ++ +++ ++++ Angle PHI VAL 73 244.00 278.00 14 9.91 27.28 + *++++ + +++ ++++ Angle PSI ARG+ 84 118.00 162.00 9 4.50 10.42 ++ + ++ + +*+ Angle PHI SER 85 256.00 276.00 10 4.76 11.27 ++ * ++ + ++++ Angle PSI SER 85 113.00 153.00 10 5.54 12.52 +++ * + ++ + ++ Angle PSI LEU 90 119.00 151.00 10 4.46 12.21 + + *+ + ++ + + + Angle PSI GLY 92 349.00 11.00 20 23.64 34.87 ++++++++++*+++++++++ Angle PHI ALA 93 251.00 297.00 20 20.37 40.76 ++++++++++*+++++++++ Angle PSI ALA 93 109.00 151.00 20 25.62 41.21 ++++++++++*+++++++++ Angle PHI VAL 94 245.00 279.00 20 20.90 35.82 ++++++*+++++++++++++ Angle PSI VAL 94 119.00 147.00 7 4.73 18.87 ++ + +++ * Angle PSI THR 95 113.00 139.00 15 22.41 46.24 ++ ++++++ ++ +* +++ Angle PHI THR 96 246.00 294.00 16 18.01 34.87 ++++++ ++++ ++* +++ Angle PSI THR 96 116.00 146.00 17 12.81 29.79 +++ ++++ +*+++++++ + Angle PHI MET 97 248.00 292.00 11 9.74 33.71 + + +++ +*+++ + Angle PSI MET 97 120.00 166.00 14 11.27 23.87 +++++ ++*++ ++++ Angle PHI HIS+ 98 248.00 288.00 16 11.25 20.16 ++ +++++ + ++++ ++*+ Angle PSI HIS+ 98 121.00 149.00 14 11.70 29.17 + + +++++ + +*+ +++ Angle PHI VAL 99 242.00 268.00 13 10.53 25.92 + +++ ++ + +*++++ Angle PSI VAL 99 121.00 143.00 12 9.48 22.53 + ++ ++++*++++ Angle PHI ILE 100 227.00 273.00 15 10.02 21.66 + ++ + ++++*++++++ Angle PSI ILE 100 113.00 143.00 7 3.83 12.84 + + +*+ ++ Angle PHI ILE 101 252.00 274.00 13 6.14 13.31 + +++ + ++*+++ ++ Angle PSI ILE 101 107.00 131.00 10 6.71 20.15 +*+ ++ ++ + ++ Angle PHI GLN 102 231.00 287.00 11 6.70 16.04 +*+ +++ ++ + ++ Angle PSI GLN 102 122.00 152.00 11 6.64 17.91 *++ + +++++ + + Angle PSI VAL 105 109.00 151.00 6 3.18 8.73 + + * + + + Angle PHI THR 106 251.00 289.00 6 3.08 8.32 + + * + + + 140 violated distance constraints. 58 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.71 +/- 0.41 A (2.03..3.42 A) Average heavy atom RMSD to mean : 3.22 +/- 0.42 A (2.60..3.95 A)