Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.65 124 47.6 1.00 28 27.6 0.39 42 594.8 24.72 2 44.52 122 47.8 1.46 26 29.0 0.57 45 645.3 29.15 3 45.96 127 49.3 1.20 29 28.6 0.61 43 609.9 27.77 4 47.17 130 48.7 1.31 33 31.3 0.53 40 590.2 32.56 5 48.15 121 47.2 1.16 38 31.5 0.48 46 664.4 26.50 6 48.96 122 49.5 1.11 32 33.7 0.44 46 619.1 31.39 7 49.13 124 48.2 1.20 49 35.6 0.50 44 641.9 31.41 8 49.54 113 47.1 1.49 30 30.4 0.48 53 695.8 34.13 9 50.18 128 48.5 1.12 30 32.4 0.51 49 734.1 31.90 10 50.40 120 51.9 1.73 34 30.3 0.49 44 613.3 26.36 11 50.44 121 48.7 1.55 32 32.4 0.46 43 650.5 24.94 12 51.12 137 53.5 0.98 31 33.2 0.56 38 606.0 32.16 13 51.24 118 49.1 1.86 30 32.5 0.53 43 622.8 36.72 14 52.39 128 49.9 1.23 37 31.9 0.45 44 670.5 38.46 15 52.74 119 47.0 1.14 41 33.4 0.39 46 721.0 30.44 16 53.01 137 52.3 1.10 40 36.6 0.56 42 691.8 31.12 17 53.91 124 51.0 1.24 30 31.2 0.45 48 711.0 40.58 18 54.31 113 46.0 1.55 30 33.5 0.56 43 739.4 33.49 19 54.37 145 58.6 1.26 29 34.9 0.52 41 617.6 23.94 20 54.49 130 51.1 1.37 54 39.0 0.56 34 607.8 31.65 Ave 50.24 125 49.6 1.30 34 32.4 0.50 44 652.4 30.97 +/- 3.25 8 2.8 0.23 7 2.7 0.06 4 47.1 4.38 Min 42.65 113 46.0 0.98 26 27.6 0.39 34 590.2 23.94 Max 54.49 145 58.6 1.86 54 39.0 0.61 53 739.4 40.58 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 4.55 11 0.16 0.67 ++ ++++ * + +++ # peak 4 # SUP 2.00 Upper QD1 LEU 74 - QD TYR 83 4.58 8 0.13 0.55 + + + +++ + * # peak 10 # SUP 2.17 Upper HB3 LEU 67 - QD1 LEU 74 4.48 9 0.17 0.59 + ++*++ + + + # peak 57 # SUP 2.80 QB ALA 70 - QD1 LEU 74 # SUP 0.47 Upper QE PHE 34 - QD1 LEU 43 3.99 11 0.16 0.55 ++ + ++ ++ +* ++ # peak 166 # SUP 1.21 HZ PHE 34 - QD1 LEU 43 # SUP 1.50 QD PHE 34 - QD1 LEU 43 # SUP 1.21 Upper QE PHE 21 - QD1 LEU 43 4.64 8 0.13 0.48 + + + * + + + + # peak 168 # SUP 3.06 Upper HZ PHE 21 - QD1 LEU 43 4.21 16 0.33 0.84 ++++*+++++++ +++ + # peak 169 # SUP 1.75 QD PHE 21 - QD1 LEU 43 # SUP 3.01 Upper QG2 VAL 94 - HA THR 95 3.81 16 0.15 0.25 +++++ ++ +*++++ +++ # peak 170 # SUP 3.21 Upper QG1 VAL 94 - HA LYS+ 113 4.37 7 0.11 0.40 + +*+ ++ + # peak 294 # SUP 1.16 QG1 VAL 94 - HA GLU- 107 # SUP 0.29 Upper HG3 PRO 86 - QG2 VAL 87 3.21 15 0.20 0.43 * ++++++ ++ ++ ++++ # peak 391 # SUP 4.20 QG2 VAL 105 - HB3 GLU- 107 # SUP 1.64 Upper HA VAL 87 - HG3 PRO 116 4.51 11 0.13 0.37 +*++ + +++ + + + # peak 393 # SUP 0.40 HG2 PRO 86 - HA VAL 87 # SUP 3.29 HA VAL 73 - HB3 GLU- 75 # SUP 1.37 Upper QG2 VAL 105 - HA GLU- 107 4.00 7 0.08 0.24 + +* + +++ # peak 440 # SUP 1.48 QG2 VAL 87 - HA PRO 116 # SUP 1.41 QG2 VAL 87 - HA ASP- 115 # SUP 1.59 QG2 VAL 87 - HA LYS+ 113 # SUP 0.60 Upper QB ALA 103 - HD2 PRO 104 3.81 10 0.09 0.13 + + + * +++++ + # peak 725 # SUP 2.18 Upper QG2 VAL 87 - HA SER 88 4.36 14 0.16 0.31 +++++++++ *+ ++ + # peak 824 # SUP 2.68 Upper HB3 ASP- 28 - QG2 ILE 29 4.24 12 0.16 0.67 ++++*+ + + + + + + # peak 865 # SUP 3.57 HB3 ASP- 28 - HG12 ILE 29 # SUP 4.90 Upper QG2 ILE 29 - HB3 GLU- 50 4.22 9 0.15 0.72 ++ + + * + + + + # peak 905 # SUP 0.80 HG12 ILE 29 - HB3 GLU- 50 # SUP 0.75 Upper HA PRO 52 - HA ARG+ 53 4.04 20 0.43 0.54 +++++++++*++++++++++ # peak 932 # SUP 1.31 Upper QD1 ILE 29 - HE3 TRP 51 4.46 6 0.10 0.54 + + ++ + * # peak 977 # SUP 2.46 Upper HA GLU- 107 - HA LYS+ 108 4.02 20 0.38 0.53 +++++*++++++++++++++ # peak 1012 # SUP 2.60 Upper HA SER 85 - HA PRO 86 3.18 20 0.79 1.07 +++++++++++++++++*++ # peak 1014 # SUP 2.19 HA GLU- 109 - HA LYS+ 111 # SUP 0.34 HA LYS+ 108 - HA LYS+ 111 # SUP 0.10 HA ARG+ 84 - HA PRO 86 # SUP 0.72 Upper HB2 PRO 59 - HA LYS+ 60 3.52 18 0.22 0.69 + +++++++ *+++++++++ # peak 1101 # SUP 2.15 HB3 PRO 59 - HA LYS+ 60 # SUP 2.48 Upper QD1 ILE 19 - QE PHE 34 3.88 7 0.10 0.51 * + + ++++ # peak 1108 # SUP 3.60 QD1 ILE 19 - QD PHE 34 # SUP 3.30 QD1 ILE 19 - HZ PHE 34 # SUP 2.15 Upper QD1 ILE 19 - HB3 MET 97 3.18 16 0.61 1.05 ++++++ +*+++++++ + # peak 1114 # SUP 3.06 Upper HA LEU 90 - HG2 LYS+ 110 3.37 18 0.34 0.88 ++++++++ + +++++*+++ # peak 1152 # SUP 2.17 HA LEU 90 - HG3 LYS+ 110 # SUP 1.19 Upper QG2 ILE 101 - QD1 ILE 101 3.10 11 0.07 0.13 +++ + *++ ++ + + # peak 1275 # SUP 3.30 Upper HB2 PRO 86 - HD3 PRO 116 4.44 7 0.09 0.40 * + ++ + + + # peak 1311 # SUP 1.78 HB3 PRO 86 - HD3 PRO 116 # SUP 1.85 Upper HN LEU 17 - HB ILE 19 4.39 7 0.10 0.39 + + ++ + * + # peak 1513 # SUP 1.49 HB ILE 19 - HN MET 97 # SUP 2.61 Upper QD1 ILE 19 - HE2 LYS+ 20 4.47 14 0.33 0.85 ++++ ++ *++++++ + # peak 1670 # SUP 2.00 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.00 Upper HB3 PRO 31 - HA ILE 68 4.36 16 0.40 1.20 +*++ +++++++++ + ++ # peak 1893 # SUP 1.85 Upper HB3 LYS+ 72 - QG2 THR 95 4.07 7 0.09 0.50 + + + +++* # peak 1919 # SUP 1.89 QG2 THR 61 - HB2 LYS+ 66 # SUP 0.02 Upper QG2 THR 95 - HB3 MET 97 4.52 13 0.14 0.38 +*+ + ++++++ +++ # peak 1920 # SUP 1.23 QG2 THR 96 - HB3 MET 97 # SUP 1.31 Upper HB3 LYS+ 72 - QG1 VAL 94 3.61 12 0.34 0.98 +++ * + +++ ++++ # peak 1934 # SUP 4.10 HB3 LYS+ 72 - QB ALA 93 # SUP 1.45 Upper QD1 LEU 23 - HB VAL 99 4.23 12 0.14 0.43 +++++++ +++ * + # peak 1936 # SUP 3.13 QD1 ILE 101 - HG2 GLN 102 # SUP 1.16 HB VAL 99 - QD1 ILE 101 # SUP 0.85 Upper HB VAL 94 - HB3 PRO 112 3.91 10 0.17 0.57 +++ ++ *++ ++ # peak 2018 # SUP 2.03 HB VAL 94 - HB2 PRO 112 # SUP 2.08 Upper HB2 PRO 86 - HG3 PRO 116 2.55 9 0.12 0.47 ++++ + ++* + # peak 2048 # SUP 2.68 HB3 PRO 86 - HG3 PRO 116 # SUP 2.22 Upper QG2 THR 24 - HB2 PRO 116 3.84 19 0.55 0.84 ++++++++++++++++*++ # peak 2055 # SUP 0.71 HB3 LEU 23 - HB2 PRO 116 # SUP 0.23 Upper HA PRO 86 - HB2 PRO 116 3.93 7 0.10 0.59 + + + *+++ # peak 2064 # SUP 1.49 Upper HB2 PRO 104 - HD2 PRO 112 4.61 16 0.22 0.49 +++ ++*++ +++ +++ ++ # peak 2071 # SUP 0.75 Upper HB2 PRO 86 - QG2 VAL 87 3.64 10 0.09 0.23 * ++++ + + ++ + # peak 2101 # SUP 5.23 Upper QD2 LEU 17 - HB3 GLU- 18 4.52 10 0.13 0.86 ++ + +++* + + + # peak 2135 # SUP 3.83 Upper HB3 GLU- 18 - HB3 GLN 102 3.11 19 0.26 0.39 ++*++++++++++ ++++++ # peak 2146 # SUP 1.50 Upper HB3 GLN 102 - HA ALA 103 3.67 20 0.53 0.67 ++++++++++++++++*+++ # peak 2157 # SUP 1.72 HA ILE 101 - HB3 GLN 102 # SUP 1.63 Upper HB VAL 47 - QG2 ILE 48 4.46 16 0.24 0.64 + + + ++++++*++ ++++ # peak 2170 # SUP 4.39 HB VAL 47 - HG LEU 74 # SUP 0.28 Upper HN GLU- 75 - HB2 GLU- 75 3.65 6 0.04 0.17 ++ + * + + # peak 2245 # SUP 3.20 HN LEU 74 - HB2 GLU- 75 # SUP 3.73 Upper HD3 LYS+ 20 - HG13 ILE 100 4.07 7 0.08 0.26 ++ ++ * ++ # peak 2266 # SUP 4.00 Upper HB2 TRP 51 - HD2 PRO 52 3.74 18 0.33 0.93 ++++++++ * +++++++++ # peak 2274 # SUP 3.44 Upper HB2 GLU- 45 - HB2 GLU- 50 3.50 8 0.11 0.42 + ++ + +*+ + # peak 2325 # SUP 2.01 HB2 GLU- 50 - HG3 PRO 86 # SUP 1.73 HB3 GLU- 45 - HB2 GLU- 50 # SUP 2.72 Upper HB2 LEU 67 - HG12 ILE 68 4.30 19 0.58 1.36 +++++++++ +++++++*++ # peak 2466 # SUP 3.47 HB2 LEU 67 - HG13 ILE 68 # SUP 3.19 HG13 ILE 68 - HB3 MET 97 # SUP 1.69 HG12 ILE 68 - HB3 MET 97 # SUP 0.94 Upper HG13 ILE 19 - HA ILE 68 4.61 19 0.63 1.48 +++ +++++++++++++*++ # peak 2485 # SUP 1.90 Upper QG2 VAL 94 - HB THR 96 3.74 10 0.10 0.31 * + ++++ + ++ + # peak 2501 # SUP 2.06 QD1 ILE 19 - HB THR 96 # SUP 1.15 QD1 ILE 68 - HB THR 96 # SUP 0.49 HG12 ILE 19 - HB THR 96 # SUP 1.26 Upper HB THR 96 - HA MET 97 4.63 18 0.41 0.73 ++++++++++++*++++ + # peak 2508 # SUP 0.70 Upper QD2 LEU 67 - HB ILE 68 3.52 13 0.35 0.88 +++++++ *+ ++++ # peak 2526 # SUP 4.19 Upper HG3 ARG+ 84 - HA SER 85 4.31 10 0.09 0.27 +++ + +++ + * + # peak 2535 # SUP 1.06 Upper HG3 PRO 104 - HD2 PRO 112 3.46 18 0.29 0.50 ++++++++++++++* +++ # peak 2538 # SUP 0.75 Upper HA LEU 43 - QD2 LEU 74 4.16 20 0.94 1.73 +++++++++*++++++++++ # peak 2672 # SUP 1.53 Upper HB2 SER 69 - QD2 LEU 74 3.78 14 0.31 0.82 ++++ ++++ + + +*+ + # peak 2673 # SUP 1.70 Upper HB2 LEU 67 - QD2 LEU 74 3.21 12 0.35 0.84 ++++ + + +++ + *+ # peak 2676 # SUP 2.60 Upper HB3 LEU 67 - QD2 LEU 74 3.91 11 0.26 0.70 *+++ ++ +++ + + # peak 2677 # SUP 4.13 Upper HA1 GLY 30 - HG3 PRO 31 4.03 20 0.42 0.88 ++++++++++++++++*+++ # peak 2696 # SUP 3.00 Upper QD1 LEU 17 - HA PRO 104 4.02 14 0.22 0.55 ++ ++* + ++ ++++++ # peak 2717 # SUP 1.16 Upper QD2 LEU 90 - HA LYS+ 113 4.69 7 0.08 0.38 + * ++ ++ + # peak 2867 # SUP 3.49 Upper QG1 VAL 99 - QD1 ILE 101 3.55 13 0.12 0.31 ++ +++*+ + +++ + + # peak 3024 # SUP 0.31 QD1 LEU 23 - QG1 VAL 99 # SUP 1.48 Upper HA PHE 21 - HG12 ILE 29 4.39 7 0.19 0.82 + + ++++ * # peak 3121 # SUP 0.95 HA PHE 21 - QG2 ILE 29 # SUP 1.72 HA PHE 21 - QG2 VAL 99 # SUP 0.47 Upper QD1 ILE 19 - HB THR 95 4.90 13 0.19 0.63 + +++*+++ ++ + ++ # peak 3308 # SUP 1.26 Upper HD3 LYS+ 20 - HB2 ASP- 28 4.80 6 0.07 0.36 +++ + + * # peak 3327 # SUP 1.90 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 3.00 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 2.68 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.15 13 0.25 0.76 ++ + ++ ++* ++ ++ + # peak 3328 # SUP 2.67 HB2 ASP- 28 - HG13 ILE 100 # SUP 0.42 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.00 16 0.28 0.73 +++++++++++++ * + + # peak 3329 # SUP 1.90 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.96 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 2.64 Upper HB2 LEU 67 - HB ILE 68 4.76 19 0.67 1.11 +++++* +++++++++++++ # peak 3333 # SUP 5.38 HD3 LYS+ 32 - HB ILE 68 # SUP 0.40 HB3 LYS+ 32 - HB ILE 68 # SUP 0.39 Upper QD1 LEU 23 - QG2 VAL 99 3.51 15 0.38 1.26 ++++++ +++++++ *+ # peak 3371 # SUP 2.24 QD1 LEU 23 - QG2 ILE 29 # SUP 0.78 QD1 LEU 23 - HG12 ILE 29 # SUP 0.16 Upper QD1 LEU 23 - HA ASP- 115 4.04 10 0.12 0.38 + ++ ++ + + + * + # peak 3376 # SUP 2.83 QD1 LEU 23 - HA PRO 116 # SUP 2.63 Upper QD1 LEU 23 - HE3 TRP 51 5.30 7 0.13 0.70 + + + ++ + * # peak 3381 # SUP 1.84 Upper QD2 LEU 23 - HB VAL 99 5.08 15 0.35 0.86 ++++ ++ ++++++ * ++ # peak 3392 # SUP 1.09 Upper QD2 LEU 23 - HZ2 TRP 51 4.85 11 0.15 0.50 + +++++ + +++* # peak 3399 # SUP 2.96 Upper QD2 LEU 23 - HZ3 TRP 51 5.25 7 0.12 0.60 + + + + + +* # peak 3401 # SUP 2.96 Upper QD2 LEU 17 - HB3 PHE 34 5.01 8 0.14 0.62 + ++ + *++ + # peak 3422 # SUP 0.21 QD2 LEU 17 - HD3 PRO 35 # SUP 0.02 Upper QD2 LEU 17 - HA PRO 104 4.70 14 0.18 0.51 +++++++* + ++++ + # peak 3424 # SUP 1.52 Upper HG2 PRO 31 - HA ILE 68 4.97 10 0.25 0.58 ++++ ++* ++ + # peak 3432 # SUP 1.50 Upper HA1 GLY 30 - HG3 LYS+ 32 5.45 14 0.28 0.88 ++++ + +++ ++++ *+ # peak 3456 # SUP 1.01 HD3 PRO 31 - HG3 LYS+ 32 # SUP 3.38 Upper HA1 GLY 30 - HG2 LYS+ 32 5.17 11 0.17 0.73 ++ + + +++ + + *+ # peak 3457 # SUP 1.02 HD3 PRO 31 - HG2 LYS+ 32 # SUP 3.40 Upper HG12 ILE 19 - HB THR 95 5.19 9 0.17 0.60 ++ + + * ++ ++ # peak 3470 # SUP 0.74 Upper HG LEU 17 - HN GLU- 18 5.05 6 0.10 0.56 *+ + + + + # peak 3499 # SUP 6.68 Upper HN LEU 17 - HB3 GLU- 18 4.86 19 0.41 1.13 ++ ++++++++++*++++++ # peak 3531 # SUP 5.05 Upper HB2 GLU- 50 - HD3 PRO 86 5.38 9 0.12 0.45 + + + ++ ++ +* # peak 3562 # SUP 1.00 HB2 GLU- 50 - HB2 SER 85 # SUP 0.42 HB2 GLU- 50 - HD2 PRO 86 # SUP 0.39 Upper QG2 VAL 94 - HB THR 96 3.75 20 0.48 1.37 +++++++++++++++++++* # peak 3564 # SUP 2.06 QD1 ILE 19 - HB THR 96 # SUP 1.15 HG12 ILE 19 - HB THR 96 # SUP 1.26 Upper HB2 LYS+ 20 - HG3 PRO 31 4.78 19 0.52 0.92 ++++++*+++++++++++ + # peak 3637 # SUP 2.24 HB3 LYS+ 20 - HB ILE 29 # SUP 2.69 HB3 LYS+ 20 - HG3 PRO 31 # SUP 1.47 HB2 LYS+ 20 - HB ILE 29 # SUP 2.62 Upper HG2 GLU- 18 - QD1 ILE 19 5.46 17 0.37 0.98 +++ ++ ++++++++*++ + # peak 3641 # SUP 2.94 HG2 GLU- 18 - HG12 ILE 19 # SUP 2.56 Upper HG3 GLU- 45 - HB2 SER 85 4.67 20 0.42 0.75 +++++*++++++++++++++ # peak 3645 # SUP 0.89 HG3 GLU- 45 - HD3 PRO 86 # SUP 0.84 HG2 GLU- 45 - HD2 PRO 86 # SUP 0.82 HG2 GLU- 45 - HB2 SER 85 # SUP 0.61 HG2 GLU- 45 - HD3 PRO 86 # SUP 1.10 HG3 GLU- 45 - HD2 PRO 86 # SUP 0.14 Upper HG3 GLU- 18 - HA ALA 103 4.29 15 0.19 0.37 ++*++ +++++++ + ++ # peak 3651 # SUP 2.20 Upper HG2 GLU- 18 - HA GLN 102 4.80 17 0.32 0.63 ++ +++* ++++++++ +++ # peak 3652 # SUP 1.32 HG2 GLU- 18 - HA ALA 33 # SUP 0.75 Upper HB ILE 48 - HB2 SER 85 4.93 20 0.64 1.14 ++++++++++++++++++*+ # peak 3673 # SUP 2.19 HB ILE 48 - HD3 PRO 86 # SUP 2.52 HB ILE 48 - HD2 PRO 86 # SUP 0.43 Upper HN LEU 43 - HB ILE 68 4.83 12 0.22 0.72 + + + +++ +++ ++ * # peak 3695 # SUP 3.04 HB ILE 68 - HN LYS+ 72 # SUP 0.87 Upper HB2 LEU 67 - QD1 ILE 68 3.35 20 0.52 0.86 +++++++++++++*++++++ # peak 3797 # SUP 4.36 QD1 ILE 68 - HB3 MET 97 # SUP 0.91 Upper QD1 ILE 29 - HN TRP 51 5.15 6 0.06 0.31 ++ + + * + # peak 3801 # SUP 1.46 QD1 ILE 29 - HH2 TRP 51 # SUP 2.15 Upper QB ALA 37 - HB THR 38 4.90 13 0.20 0.59 ++*++ ++ ++ ++++ # peak 3820 # SUP 2.67 Upper QG2 VAL 94 - HA THR 106 4.08 17 0.33 0.71 ++++*++ ++++++++++ # peak 3834 # SUP 1.50 QG2 VAL 94 - HA2 GLY 114 # SUP 0.38 HA ALA 91 - QG2 VAL 94 # SUP 1.47 Upper QG2 THR 38 - HN LEU 43 4.79 9 0.16 0.60 + +*++ ++ ++ # peak 3836 # SUP 1.50 Upper HB3 LYS+ 72 - QG1 VAL 94 3.51 13 0.16 0.54 ++++* + + + +++++ # peak 3848 # SUP 4.10 HD3 LYS+ 72 - QG1 VAL 94 # SUP 2.00 QG1 VAL 94 - HG3 PRO 112 # SUP 1.91 Upper QG1 VAL 94 - HB3 PRO 112 3.47 10 0.24 0.80 +* + + ++++++ # peak 3849 # SUP 3.03 QG1 VAL 94 - HB2 PRO 112 # SUP 2.93 Upper QG1 VAL 94 - HB THR 95 4.10 18 0.35 0.63 +*++++++++++++ ++++ # peak 3850 # SUP 1.81 HA1 GLY 92 - QG1 VAL 94 # SUP 0.57 Upper HB3 LYS+ 72 - QG2 VAL 94 3.50 19 0.52 0.75 ++++++++++++++*+++ + # peak 3852 # SUP 5.29 Upper QB ALA 91 - QG2 VAL 94 3.65 13 0.20 0.52 +++ ++ +++ ++ +*+ # peak 3853 # SUP 2.05 Upper QG2 VAL 94 - HA THR 106 3.90 12 0.16 0.44 + +*+++ ++++++ # peak 3858 # SUP 1.50 HA LEU 90 - QG2 VAL 94 # SUP 1.05 HA ALA 91 - QG2 VAL 94 # SUP 1.47 QG2 VAL 94 - HA2 GLY 114 # SUP 0.38 Upper QD1 ILE 19 - QD PHE 34 3.90 20 0.87 1.55 +++++++++++++++++*++ # peak 291 # SUP 3.30 HG12 ILE 19 - QD PHE 34 # SUP 2.72 Upper QD PHE 21 - HB3 MET 97 4.32 8 0.17 0.77 + + +++ ++* # peak 302 # SUP 0.72 QD PHE 21 - HB3 ARG+ 22 # SUP 1.68 Upper HB3 LYS+ 32 - HZ PHE 34 4.03 6 0.08 0.38 ++ + +*+ # peak 332 # SUP 5.50 HD3 LYS+ 32 - HZ PHE 34 # SUP 3.91 Upper HD1 TRP 51 - HD2 PRO 52 4.56 18 0.51 0.88 +*++++++ +++++ +++++ # peak 525 # SUP 3.07 Upper HA LEU 74 - QE TYR 83 4.61 10 0.10 0.29 + ++ ++ +++ * + # peak 546 # SUP 1.93 Upper HA TYR 83 - QE TYR 83 4.79 9 0.18 0.91 * + +++ + +++ # peak 547 # SUP 2.20 Upper QD TYR 83 - HG3 ARG+ 84 4.48 18 0.27 0.61 *++++++++++ +++++++ # peak 551 # SUP 2.79 HB3 LYS+ 81 - QD TYR 83 # SUP 0.88 Upper QE PHE 34 - QD1 LEU 43 4.79 14 0.31 0.91 ++ + + + ++++ +* +++ # peak 562 # SUP 1.21 Upper QG2 ILE 19 - QD PHE 34 4.91 16 0.41 0.78 +++ ++ +++++++++ +* # peak 563 # SUP 2.93 Upper QD PHE 34 - QD1 LEU 43 4.60 7 0.12 0.55 + + * + + + + # peak 564 # SUP 1.21 Upper QE PHE 21 - HB2 LEU 67 4.69 7 0.08 0.38 + ++ +++* # peak 571 # SUP 1.43 QE PHE 21 - HB3 MET 97 # SUP 0.75 QE PHE 21 - HB3 ARG+ 22 # SUP 1.42 Upper HN LYS+ 66 - HB2 LEU 67 4.39 11 0.25 0.97 +++++ * ++ + ++ # peak 25 # SUP 1.69 Upper HA GLU- 18 - HN GLN 102 4.69 19 0.49 1.23 ++++ ++++++++*++++++ # peak 45 # SUP 0.75 Upper QD1 ILE 19 - HN MET 97 4.11 14 0.26 0.53 +*++++++++++++ # peak 69 # SUP 3.36 HG12 ILE 19 - HN MET 97 # SUP 3.44 QG2 VAL 94 - HN MET 97 # SUP 1.30 Upper HN LYS+ 20 - HN MET 97 4.81 12 0.18 0.50 ++ ++++ +++ ++* # peak 73 # SUP 2.14 Upper HN THR 95 - HA THR 106 3.44 7 0.13 0.70 + + ++ + +* # peak 91 # SUP 1.50 HN THR 95 - HA2 GLY 114 # SUP 0.75 Upper QG2 ILE 19 - HN LYS+ 20 4.07 16 0.28 0.46 +++ ++ +*+++++++ ++ # peak 125 # SUP 4.94 Upper HN ARG+ 22 - HG12 ILE 29 4.61 8 0.12 0.44 + + + + *+ + + # peak 135 # SUP 2.28 HN ARG+ 22 - QG2 ILE 29 # SUP 2.74 HN ARG+ 22 - QG2 VAL 99 # SUP 1.21 Upper HG2 LYS+ 32 - HN ALA 33 4.76 7 0.06 0.19 + ++* ++ + # peak 146 # SUP 3.91 Upper HN TRP 51 - HD2 PRO 52 3.68 20 0.71 1.05 ++++++++++++++*+++++ # peak 170 # SUP 3.06 Upper QG2 THR 95 - HN THR 96 4.11 14 0.15 0.37 ++++ +++ ++ + ++* + # peak 188 # SUP 4.71 Upper HN THR 96 - HB3 MET 97 5.11 17 0.29 0.55 ++++ +++ +*++ ++++++ # peak 191 # SUP 2.66 Upper HN LEU 17 - HG2 GLU- 18 4.42 20 0.52 0.94 ++++++++++++++*+++++ # peak 211 # SUP 5.29 Upper HN ALA 42 - HG LEU 43 3.46 8 0.12 0.46 + + + + ++ + * # peak 233 # SUP 0.81 Upper HN THR 39 - HN ALA 42 5.11 9 0.12 0.36 + * + ++++ ++ # peak 240 # SUP 1.42 Upper HN LYS+ 78 - HG3 LYS+ 78 4.28 12 0.12 0.33 + +++ *+++ + + ++ # peak 301 # SUP 4.17 Upper HG3 PRO 112 - HN LYS+ 113 4.93 15 0.20 0.53 + ++ *+ ++++++ +++ + # peak 400 # SUP 3.42 Upper HB3 ARG+ 53 - HN LYS+ 55 3.82 19 0.44 0.74 ++++++++ ++++++++++* # peak 413 # SUP 1.86 Upper HB VAL 94 - HN LYS+ 113 4.27 12 0.23 0.56 +++ + +* + +++++ # peak 442 # SUP 2.31 Upper HN LYS+ 72 - QG2 VAL 94 4.15 16 0.60 1.10 +++++ + ++++ ++* +++ # peak 445 # SUP 3.17 QD1 ILE 19 - HN LYS+ 72 # SUP 1.88 HG12 ILE 19 - HN LYS+ 72 # SUP 1.84 Upper HN ASP- 115 - HD2 PRO 116 4.25 8 0.08 0.38 + ++ + + * + + # peak 464 # SUP 2.84 Upper HN LEU 90 - HG2 LYS+ 110 3.53 20 0.47 0.79 +++++++*++++++++++++ # peak 491 # SUP 1.65 HN LEU 90 - HG3 LYS+ 110 # SUP 0.76 Upper HN LEU 90 - HA LYS+ 113 4.77 10 0.15 0.58 +*+++ ++++ + # peak 497 # SUP 1.94 Upper QB ALA 91 - HN VAL 94 4.10 20 0.30 0.48 ++*+++++++++++++++++ # peak 506 # SUP 1.50 Upper HN LEU 17 - HN LYS+ 32 4.44 20 0.55 0.97 ++++++*+++++++++++++ # peak 531 # SUP 1.01 Upper QD1 LEU 23 - HN VAL 99 5.14 11 0.23 0.49 ++++ ++ + *++ + # peak 541 # SUP 3.45 Upper QD2 LEU 90 - HN LYS+ 110 3.69 15 0.27 0.70 + ++++++ ++++ *+++ # peak 564 # SUP 1.06 Upper HN LEU 17 - HN PHE 34 4.63 17 0.66 1.06 ++ *+++ ++++++++ +++ # peak 691 # SUP 2.40 Upper HN THR 46 - HB2 GLU- 50 4.50 11 0.17 0.61 + ++ + ++ + *++ + # peak 714 # SUP 1.59 Upper HN THR 46 - HD2 PRO 86 4.96 7 0.09 0.56 +++ * ++ + # peak 716 # SUP 1.02 HN THR 46 - HD3 PRO 86 # SUP 0.85 HN THR 46 - HB2 SER 85 # SUP 0.17 Upper HN GLU- 64 - HN VAL 65 3.91 9 0.13 0.44 + +++ *++ + + # peak 744 # SUP 4.28 Upper HN GLU- 45 - QG2 VAL 62 4.05 13 0.32 1.00 ++++ ++ + ++++ *+ # peak 750 # SUP 1.11 QG2 ILE 29 - HN GLU- 45 # SUP 1.26 HN GLU- 45 - HG12 ILE 68 # SUP 0.26 Upper HG LEU 43 - HN GLU- 45 4.52 20 0.52 0.99 +*++++++++++++++++++ # peak 752 # SUP 0.81 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN LYS+ 44 - HB3 LEU 67 4.44 19 0.47 1.20 ++++++*++++++++++ ++ # peak 780 # SUP 1.87 Upper HA1 GLY 26 - HN ASP- 28 3.54 20 0.66 1.14 +++++++*++++++++++++ # peak 824 # SUP 2.08 HA2 GLY 26 - HN ASP- 28 # SUP 1.34 Upper HN GLU- 64 - HA VAL 65 4.58 6 0.12 0.70 ++ + + * + # peak 892 # SUP 2.20 Upper HN SER 41 - HA ALA 42 4.45 20 0.61 0.90 ++*+++++++++++++++++ # peak 934 # SUP 1.31 Upper HN GLY 26 - HN SER 27 4.13 11 0.17 0.54 + +* + ++++ +++ # peak 1031 # SUP 2.61 Upper HB2 PRO 59 - HN THR 61 4.20 8 0.10 0.50 ++ +*+ + ++ # peak 1037 # SUP 2.20 HB3 PRO 59 - HN THR 61 # SUP 2.42 HN THR 61 - HB2 LYS+ 66 # SUP 0.75 Upper HN THR 61 - HG3 GLU- 64 5.00 8 0.10 0.32 ++++ + +* + # peak 1042 # SUP 0.72 Upper QD1 ILE 19 - HN GLY 71 4.08 9 0.20 0.82 ++ ++ * ++ ++ # peak 1074 # SUP 1.07 HG12 ILE 19 - HN GLY 71 # SUP 1.83 HN GLY 71 - QG2 VAL 94 # SUP 1.44 Upper HN THR 24 - HA ASP- 115 4.05 18 0.40 1.10 ++++++ +++++++*+++ + # peak 1091 # SUP 1.71 HN THR 24 - HA PRO 116 # SUP 2.56 Upper HD3 PRO 31 - HN LYS+ 32 4.95 15 0.16 0.27 ++*+ +++ ++++ + + ++ # peak 1102 # SUP 2.89 HA1 GLY 30 - HN LYS+ 32 # SUP 2.82 Upper HE1 TRP 51 - HB3 GLU- 54 4.58 10 0.12 0.40 ++*+ +++ + ++ # peak 1116 # SUP 0.92 Upper HN LYS+ 20 - HA2 GLY 30 4.57 16 0.62 1.31 +++* + +++++++++ ++ # peak 1163 # SUP 1.64 Upper HG3 ARG+ 22 - HN VAL 99 5.50 6 0.08 0.57 * ++++ + # peak 1191 # SUP 3.80 HB3 LYS+ 20 - HN VAL 99 # SUP 1.80 Angle PSI LEU 17 116.00 146.00 6 3.88 19.81 +++ +* + Angle PHI ILE 19 239.00 273.00 8 4.92 18.76 ++ + + *++ + Angle PSI ILE 19 124.00 144.00 6 3.35 13.78 + + +* ++ Angle PHI LYS+ 20 204.00 242.00 7 5.77 20.49 ++ +* + ++ Angle PSI LYS+ 20 128.00 162.00 7 3.86 27.90 +++ + * ++ Angle PSI PHE 21 106.00 132.00 11 7.11 20.75 ++++ + + + + + *+ Angle PHI ARG+ 22 225.00 267.00 9 6.72 25.29 +* +++ + + ++ Angle PSI ARG+ 22 107.00 141.00 7 3.97 23.81 + + ++ ++ * Angle PSI ASP- 25 359.00 25.00 6 3.40 9.13 ++ + + + * Angle PHI ASP- 28 210.00 256.00 16 8.66 16.26 ++ ++++++++++* + ++ Angle PSI ASP- 28 127.00 157.00 11 8.60 26.44 ++ +++ + + +*++ Angle PHI ILE 29 214.00 268.00 6 4.71 21.09 + + + + + * Angle PSI ILE 29 109.00 149.00 6 3.21 13.46 + * + +++ Angle PSI PRO 31 128.00 150.00 20 15.74 27.03 +++++++++++++++++++* Angle PSI LYS+ 32 137.00 157.00 16 11.43 38.46 ++++++ ++ + +* +++++ Angle PHI ALA 33 246.00 278.00 10 7.20 26.30 + + +++ + +*++ Angle PSI ALA 33 120.00 148.00 17 19.07 32.16 +++++++++++*+ ++ + + Angle PHI PHE 34 222.00 260.00 11 6.83 18.88 ++++ + ++*+ + + Angle PSI VAL 40 319.00 339.00 11 4.20 8.13 ++* + ++ ++ + ++ Angle PSI LEU 43 314.00 338.00 6 4.41 19.30 + +* + + + Angle PHI VAL 47 286.00 306.00 7 4.59 11.31 + ++ ++* + Angle PSI ILE 48 308.00 328.00 8 3.95 9.12 ++ ++ +*+ + Angle PHI ARG+ 53 285.00 305.00 8 4.68 13.40 + ++ * + + + + Angle PSI ARG+ 53 314.00 334.00 18 7.40 18.20 ++++++++*+++++ ++++ Angle PHI LYS+ 66 235.00 281.00 10 5.25 14.74 + ++ + ++ ++ +* Angle PSI LYS+ 66 118.00 152.00 8 4.77 16.60 ++++ + * + + Angle PHI LEU 67 223.00 259.00 14 9.72 22.50 +++++++*++ + ++ + Angle PSI LEU 67 135.00 155.00 14 11.58 40.58 ++++++ +++ +++* + Angle PHI ILE 68 227.00 253.00 17 17.90 31.12 ++++ + ++++++++*+++ Angle PSI ILE 68 110.00 146.00 10 5.00 12.92 ++ +++ ++++ * Angle PSI SER 69 110.00 134.00 6 3.87 14.05 + + +++* Angle PHI LYS+ 72 235.00 261.00 8 4.05 15.40 + + + + ++* + Angle PSI LYS+ 72 116.00 150.00 10 6.80 23.59 + +++ + + + *++ Angle PHI VAL 73 244.00 278.00 9 4.85 16.97 ++ + + + ++ +* Angle PSI VAL 73 107.00 137.00 8 5.63 18.37 + + ++ + * ++ Angle PSI VAL 80 313.00 333.00 10 3.96 7.93 + + +++ +++ + * Angle PSI ARG+ 84 118.00 162.00 12 6.11 12.83 + +++ ++ +*+ +++ Angle PHI SER 85 256.00 276.00 10 5.25 12.35 + + + ++ +++ * + Angle PSI SER 85 113.00 153.00 15 6.80 11.06 +++ ++ ++*+++ ++ ++ Angle PSI GLY 92 349.00 11.00 20 17.59 23.10 *+++++++++++++++++++ Angle PHI ALA 93 251.00 297.00 20 14.68 20.75 *+++++++++++++++++++ Angle PSI ALA 93 109.00 151.00 20 29.02 36.72 ++++++++++++*+++++++ Angle PHI VAL 94 245.00 279.00 20 21.94 29.98 +++++*++++++++++++++ Angle PSI VAL 94 119.00 147.00 14 10.34 23.42 +++ + * ++++ ++ +++ Angle PHI THR 95 219.00 273.00 13 5.68 14.01 +++ ++++++ +*+ + Angle PSI THR 95 113.00 139.00 17 16.13 28.16 +++++++++++*+++++ Angle PSI THR 96 116.00 146.00 20 18.20 28.86 ++++++++++++++*+++++ Angle PHI MET 97 248.00 292.00 20 18.30 28.74 +++++++++++++++++++* Angle PSI MET 97 120.00 166.00 11 5.90 19.65 ++++++ ++ + * + Angle PHI HIS+ 98 248.00 288.00 10 5.48 11.61 ++ + +*++ + + + Angle PSI HIS+ 98 121.00 149.00 20 18.18 33.49 +++++++++++++++++*++ Angle PHI VAL 99 242.00 268.00 20 15.24 25.42 +++++++++++++++++*++ Angle PSI VAL 99 121.00 143.00 20 18.05 25.51 ++++++++++++++++*+++ Angle PHI ILE 100 227.00 273.00 20 12.18 18.64 ++++++*+++++++++++++ Angle PSI ILE 100 113.00 143.00 20 11.64 19.55 ++++++++++++++++++*+ Angle PHI ILE 101 252.00 274.00 20 10.25 14.96 +++++++++++++*++++++ Angle PSI ILE 101 107.00 131.00 20 20.17 28.13 +++++++++++++*++++++ Angle PHI GLN 102 231.00 287.00 19 12.26 20.50 ++++++++++++++*+ +++ Angle PSI GLN 102 122.00 152.00 20 16.06 21.60 ++*+++++++++++++++++ Angle PSI VAL 105 109.00 151.00 6 4.71 12.71 + + + * ++ 157 violated distance constraints. 60 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.07 +/- 0.65 A (1.38..4.18 A) Average heavy atom RMSD to mean : 2.56 +/- 0.64 A (1.80..4.59 A)