Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.34 115 44.6 1.05 29 33.8 0.51 37 582.8 34.89 2 43.07 105 35.5 1.15 32 29.1 0.41 35 646.3 40.14 3 52.27 125 49.0 1.43 32 35.2 0.56 46 732.6 31.71 4 53.03 116 47.2 1.57 34 35.0 0.65 38 672.0 41.68 5 53.07 115 44.2 1.31 37 36.0 0.58 41 706.5 47.96 6 53.83 134 54.4 1.28 37 36.8 0.39 35 577.8 41.19 7 59.45 125 50.1 1.26 52 42.4 0.58 36 627.4 53.09 8 63.60 134 57.2 1.48 46 39.1 0.55 39 633.1 44.74 9 63.79 130 54.4 1.43 42 37.5 0.50 45 796.3 40.33 10 64.24 109 48.1 1.72 41 40.4 0.59 40 668.8 46.66 11 64.30 127 55.9 1.61 62 47.5 0.48 46 673.7 42.31 12 65.44 121 51.7 1.41 43 36.8 0.59 43 728.5 56.22 13 67.02 118 45.2 1.16 29 32.8 0.59 40 842.3 60.34 14 67.23 126 53.8 1.18 52 45.7 0.78 50 806.8 35.25 15 68.14 137 57.0 1.99 52 47.3 0.57 47 705.6 27.64 16 68.59 123 52.0 1.84 44 37.4 0.58 41 788.4 42.74 17 68.83 130 55.9 1.30 53 40.0 0.67 50 799.7 48.87 18 69.65 137 54.5 2.20 45 42.2 0.58 43 735.7 55.05 19 69.81 128 58.2 2.08 48 41.8 0.52 41 679.1 43.47 20 69.96 142 59.8 1.85 55 45.4 0.50 49 812.2 36.29 Ave 61.38 125 51.4 1.51 43 39.1 0.56 42 710.8 43.53 +/- 8.53 10 5.8 0.32 9 4.9 0.08 5 76.3 8.21 Min 42.34 105 35.5 1.05 29 29.1 0.39 35 577.8 27.64 Max 69.96 142 59.8 2.20 62 47.5 0.78 50 842.3 60.34 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 HB3 SER 88 - HA ASN 89 4.71 8 0.18 0.74 + +++ + * + + # peak 15 # SUP 3.28 Upper HE22 GLN 102 - QB ALA 103 3.88 8 0.20 0.98 * + + + + + + + # peak 165 # SUP 1.39 QD PHE 34 - QB ALA 103 # SUP 0.24 HZ PHE 34 - QB ALA 103 # SUP 0.24 Upper HA ASN 89 - QB ALA 103 4.15 11 0.22 0.79 + + ++ ++ * + + ++ # peak 173 # SUP 3.78 Upper HA ASN 89 - QG2 THR 106 3.51 13 0.27 0.97 ++++++ + *+ + + + + # peak 186 # SUP 1.41 HB2 SER 88 - QG2 THR 106 # SUP 0.44 Upper QD1 LEU 43 - HB ILE 100 4.36 8 0.31 1.48 + + + +* + + + # peak 214 # SUP 0.83 QD1 LEU 43 - HG12 ILE 101 # SUP 0.99 Upper HA VAL 73 - HG2 GLN 102 4.19 16 0.42 1.11 + ++++*++ + + ++++++ # peak 301 # SUP 1.43 HA VAL 73 - HB3 GLU- 75 # SUP 3.49 Upper HA ASN 89 - QG2 VAL 105 4.75 16 0.30 0.81 +++* +++++++ +++ + + # peak 372 # SUP 6.33 QG2 VAL 87 - HA ASN 89 # SUP 3.94 Upper HG3 PRO 86 - HB2 SER 88 4.58 15 0.43 1.61 + ++ ++++*+++++++ # peak 390 # SUP 2.14 HB2 SER 88 - HB3 LYS+ 110 # SUP 0.36 Upper HG3 PRO 86 - QG2 VAL 87 3.71 7 0.28 1.38 + + ++ ++* # peak 391 # SUP 4.86 QG2 VAL 87 - HB3 LYS+ 110 # SUP 0.48 Upper QG2 VAL 87 - HB2 SER 88 3.56 9 0.17 0.51 +* +++ + +++ # peak 409 # SUP 6.47 Upper HA ASN 89 - HA VAL 94 3.79 12 0.24 0.79 + +* +++ ++ ++++ # peak 526 # SUP 3.25 HA ASN 89 - HA THR 106 # SUP 3.26 Upper HN LEU 17 - QB ALA 33 5.37 11 0.21 0.93 ++++ + + *+ +++ # peak 561 # SUP 1.43 Upper HA ASN 89 - QB ALA 103 3.72 12 0.29 0.96 ++++ ++* +++ ++ # peak 719 # SUP 3.78 HA LEU 17 - QB ALA 103 # SUP 0.56 Upper HB3 MET 97 - QG2 ILE 100 3.89 6 0.16 0.88 + ++ +* + # peak 781 # SUP 0.64 HB VAL 99 - QG2 ILE 100 # SUP 0.94 HB3 ARG+ 22 - QG2 ILE 100 # SUP 0.44 Upper HA ARG+ 53 - HB3 GLU- 54 4.09 20 0.85 1.41 +++++++++++*++++++++ # peak 938 # SUP 1.72 Upper HA LEU 43 - HG LEU 74 5.19 13 0.38 0.89 +++++++* ++ ++ + # peak 941 # SUP 2.91 HA LEU 43 - HB2 LEU 74 # SUP 3.00 HA LEU 43 - HB ILE 68 # SUP 2.08 Upper HA2 GLY 26 - QG2 ILE 48 4.61 10 0.27 0.70 ++ + *+ ++++ + # peak 952 # SUP 1.71 HA1 GLY 26 - QG2 ILE 48 # SUP 0.75 QG2 ILE 48 - HA ASN 57 # SUP 0.37 Upper QD1 ILE 29 - HE3 TRP 51 5.16 7 0.18 1.10 ++ + +*++ # peak 977 # SUP 2.32 Upper HA LEU 23 - QD1 ILE 29 5.02 7 0.09 0.46 + +* + + ++ # peak 988 # SUP 1.40 Upper HA SER 85 - HB2 PRO 86 4.04 20 0.55 0.62 +++++++++++++++++++* # peak 991 # SUP 4.37 HA SER 85 - HB3 PRO 86 # SUP 4.49 HA GLU- 56 - HA1 GLY 58 # SUP 3.34 Upper HG LEU 74 - HA GLU- 75 4.51 6 0.09 0.47 ++ ++* + # peak 997 # SUP 5.03 HA SER 85 - QG2 VAL 87 # SUP 2.40 QG2 VAL 73 - HA GLU- 75 # SUP 1.00 QG2 VAL 73 - HA ARG+ 84 # SUP 0.50 Upper HA GLU- 18 - HA ASN 89 3.68 19 0.43 0.67 +++*++++++ +++++++++ # peak 1014 # SUP 4.34 HA VAL 73 - HA GLU- 75 # SUP 3.17 HA SER 85 - HA PRO 86 # SUP 2.10 Upper HB2 PRO 59 - HA LYS+ 60 4.07 9 0.08 0.25 + + ++ + ++ * + # peak 1101 # SUP 2.75 HB3 PRO 59 - HA LYS+ 60 # SUP 2.53 Upper QD1 ILE 68 - HA VAL 73 5.24 6 0.08 0.42 + + *+ + + # peak 1112 # SUP 3.42 Upper QD1 ILE 68 - HB2 HIS+ 98 5.20 9 0.16 0.73 *+++ ++ + ++ # peak 1113 # SUP 1.26 Upper QD1 ILE 19 - HB3 MET 97 3.68 8 0.16 0.64 + + ++ * ++ + # peak 1114 # SUP 2.43 QD1 ILE 19 - HB VAL 99 # SUP 0.95 Upper QD1 ILE 48 - HA THR 61 4.85 12 0.21 0.77 + ++ + *+ + +++++ # peak 1132 # SUP 2.24 Upper HB3 LEU 17 - HA LEU 90 3.90 14 0.25 0.91 + ++ +++ + ++++*++ # peak 1152 # SUP 3.34 HG LEU 17 - HA LEU 90 # SUP 3.27 HA LEU 90 - HG3 LYS+ 110 # SUP 0.63 Upper HN GLU- 10 - HA ALA 11 4.48 20 0.42 0.58 +++++++++++++*++++++ # peak 1231 # SUP 1.71 Upper HG LEU 74 - QD1 ILE 101 4.35 8 0.10 0.39 + + + ++ ++ * # peak 1273 # SUP 5.66 HB3 LEU 74 - QD1 ILE 101 # SUP 1.99 Upper HG LEU 74 - QD1 ILE 101 4.17 10 0.20 0.85 ++ + +*+ ++ ++ # peak 1274 # SUP 5.66 HG13 ILE 100 - QD1 ILE 101 # SUP 1.48 Upper HB3 LEU 67 - HB ILE 68 4.61 20 0.49 0.87 +++++++*++++++++++++ # peak 1365 # SUP 3.78 HB3 LEU 67 - HG LEU 74 # SUP 3.90 Upper HA1 GLY 26 - HA ILE 48 4.14 12 0.33 0.94 + + + +* +++++ ++ # peak 1389 # SUP 2.72 HA2 GLY 26 - HA ILE 48 # SUP 2.00 Upper HB2 LEU 17 - HB3 GLU- 18 3.98 11 0.25 1.02 + + +* + + + ++++ # peak 1396 # SUP 4.32 HB2 LEU 17 - HB VAL 94 # SUP 0.38 Upper HG3 LYS+ 44 - HA1 GLY 58 5.19 16 0.35 0.85 +++*+++++++++ +++ # peak 1443 # SUP 0.99 Upper HB3 LYS+ 44 - HA1 GLY 58 5.03 15 0.35 0.86 ++ ++ +++++++ ++*+ # peak 1470 # SUP 1.04 HB3 LYS+ 44 - HA2 GLY 58 # SUP 0.70 HA1 GLY 58 - HB3 LYS+ 63 # SUP 0.54 Upper HA ASN 89 - HB3 LEU 90 5.40 6 0.13 0.74 ++ +* ++ # peak 1522 # SUP 4.61 HB ILE 19 - HA ASN 89 # SUP 2.02 HB ILE 19 - HA MET 97 # SUP 0.37 Upper QD1 ILE 19 - HE2 LYS+ 20 5.17 6 0.09 0.43 *++ + + + # peak 1670 # SUP 2.12 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.70 HE2 LYS+ 20 - QG2 ILE 101 # SUP 0.24 Upper HB3 LEU 43 - HB ILE 68 4.60 11 0.32 1.21 ++ + + * ++ ++++ # peak 1694 # SUP 2.13 HB2 LEU 43 - HB ILE 68 # SUP 2.54 HB ILE 68 - HB3 GLU- 75 # SUP 1.55 Upper HB2 LEU 43 - HB ILE 100 5.34 7 0.17 0.70 + ++ * + ++ # peak 1697 # SUP 1.42 HB3 LEU 43 - HB ILE 100 # SUP 0.62 HB2 LEU 43 - HG12 ILE 101 # SUP 0.98 HB3 LEU 43 - HG12 ILE 101 # SUP 1.10 Upper HB ILE 68 - HG LEU 74 4.97 8 0.18 0.74 + + *+ + + + + # peak 1706 # SUP 5.32 Upper HG LEU 74 - HB ILE 100 5.37 8 0.17 0.96 + + *+++ + + # peak 1748 # SUP 4.93 Upper HG3 GLU- 56 - HA1 GLY 58 3.91 12 0.30 1.72 + ++ + *++ + ++++ # peak 1820 # SUP 3.96 Upper HB3 LYS+ 20 - HA PRO 31 5.07 10 0.16 0.89 ++ + + +*+ + + + # peak 1829 # SUP 3.54 HB2 LYS+ 20 - HA PRO 31 # SUP 4.15 HB2 LYS+ 20 - HA2 GLY 30 # SUP 3.49 HB3 LYS+ 20 - HA2 GLY 30 # SUP 3.87 Upper HB3 LYS+ 20 - HG13 ILE 100 4.43 11 0.26 1.00 ++++*++ ++ ++ # peak 1846 # SUP 3.70 HB2 LYS+ 20 - HG13 ILE 100 # SUP 3.64 Upper HB3 MET 97 - HA VAL 99 5.29 13 0.23 1.07 +++++ +++ +*++ + # peak 1912 # SUP 1.50 HB3 MET 97 - HA ILE 100 # SUP 0.94 HA VAL 73 - HB3 MET 97 # SUP 0.48 Upper HB3 LYS+ 72 - HA VAL 73 4.56 11 0.13 0.61 +++ +++ + +++ * # peak 1913 # SUP 4.31 HB3 LYS+ 72 - HA VAL 94 # SUP 2.89 Upper HB2 LYS+ 66 - HG LEU 74 4.71 8 0.12 0.45 + + + + ++* + # peak 1919 # SUP 1.16 HB3 LYS+ 72 - HG LEU 74 # SUP 2.36 Upper HB3 LYS+ 72 - HN VAL 94 4.52 14 0.37 1.13 ++ + ++++++++ ++* # peak 1924 # SUP 4.22 Upper QD1 ILE 101 - HG2 GLN 102 4.89 9 0.18 0.60 +*+++++ + + # peak 1936 # SUP 1.90 Upper HB VAL 87 - HB2 SER 88 4.62 15 0.36 0.90 +++ +++++++ + * +++ # peak 2031 # SUP 2.72 HB VAL 87 - HA ASN 89 # SUP 2.26 Upper HA ASN 89 - HB2 PRO 104 5.27 6 0.08 0.69 + + * + ++ # peak 2033 # SUP 7.34 Upper HB2 PRO 112 - HB2 ASP- 115 4.06 6 0.14 0.65 + + * +++ # peak 2035 # SUP 0.46 HA1 GLY 58 - HB VAL 62 # SUP 0.98 Upper HB2 PRO 86 - HG3 PRO 116 2.95 6 0.07 0.30 + ++ + * + # peak 2048 # SUP 2.09 HB3 PRO 86 - HG3 PRO 116 # SUP 2.77 Upper HA ASN 89 - HB3 PRO 104 4.16 13 0.41 0.91 ++++++ ++++*+ + # peak 2066 # SUP 5.89 HA SER 88 - HB3 PRO 104 # SUP 1.61 Upper HB3 GLU- 18 - HB3 GLN 102 3.60 11 0.24 1.12 + + +*+ + +++ ++ # peak 2146 # SUP 1.25 HB3 GLN 16 - HB3 GLU- 18 # SUP 0.92 HB VAL 94 - HB3 GLN 102 # SUP 0.02 Upper HN ASN 89 - HB3 GLN 102 4.59 15 0.48 1.16 + ++++++ +++* ++ + + # peak 2173 # SUP 0.75 Upper HA GLU- 18 - HB3 GLN 102 3.88 7 0.15 0.91 + +++* ++ # peak 2181 # SUP 2.84 HA ASN 89 - HB3 GLN 102 # SUP 3.40 HA VAL 73 - HB3 GLN 102 # SUP 1.85 Upper HB VAL 13 - HB2 HIS+ 14 2.40 19 0.55 0.86 +++++++++ ++*+++++++ # peak 2222 # SUP 1.52 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.25 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.28 Upper HG13 ILE 68 - HB ILE 100 4.98 12 0.25 0.87 + + + * ++++ ++++ # peak 2466 # SUP 0.68 HB2 LEU 67 - HG13 ILE 68 # SUP 2.48 HB2 LEU 67 - HG12 ILE 68 # SUP 2.25 HG12 ILE 68 - HB ILE 100 # SUP 1.07 HG13 ILE 68 - HG12 ILE 101 # SUP 0.57 HG12 ILE 68 - HG12 ILE 101 # SUP 0.74 Upper HG12 ILE 19 - HB3 MET 97 4.29 10 0.18 0.76 + + ++++ +*+ + # peak 2495 # SUP 1.84 HG12 ILE 19 - HB VAL 99 # SUP 0.82 Upper QG2 VAL 94 - HB THR 96 4.33 14 0.58 1.29 + +++++ ++++++*+ # peak 2501 # SUP 2.01 QD1 ILE 19 - HB THR 96 # SUP 1.02 HG12 ILE 19 - HB THR 96 # SUP 0.88 Upper HB THR 96 - HA MET 97 5.36 15 0.30 0.45 ++ +*++++ +++++++ # peak 2508 # SUP 0.68 Upper HG3 ARG+ 84 - HA SER 85 4.99 12 0.30 0.88 + ++++ *+ ++ ++ + # peak 2535 # SUP 1.06 Upper HA LEU 43 - QD2 LEU 74 4.81 12 0.34 1.25 + ++ ++ ++++ *++ # peak 2672 # SUP 2.37 Upper HB2 GLN 16 - QD2 LEU 17 4.35 10 0.17 0.47 + ++ ++ + + + *+ # peak 2702 # SUP 2.10 Upper QD1 ILE 19 - HG2 PRO 31 5.17 12 0.24 0.66 * +++ +++ + ++++ # peak 2706 # SUP 0.68 HG12 ILE 19 - HG2 PRO 31 # SUP 1.18 Upper HA ASN 89 - QD1 LEU 90 4.49 7 0.15 0.87 + + ++ * + + # peak 2720 # SUP 4.85 QD1 LEU 17 - HA ASN 89 # SUP 3.30 Upper QG2 THR 106 - HG3 LYS+ 108 3.43 10 0.14 0.47 +*+ + + ++ +++ # peak 2776 # SUP 1.98 Upper HG2 LYS+ 20 - HG13 ILE 100 2.96 11 0.26 1.05 + ++++ +* + ++ + # peak 2783 # SUP 3.09 Upper QD2 LEU 23 - HN ILE 29 5.04 11 0.19 0.63 + + + *++ ++ +++ # peak 2865 # SUP 2.09 Upper HA ASN 89 - QD2 LEU 90 5.43 15 0.30 1.49 ++ +++ ++*++ ++ + ++ # peak 2867 # SUP 4.59 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 11 0.17 0.72 + + + ++++ +++ * # peak 3328 # SUP 2.56 HB2 ASP- 28 - HG13 ILE 100 # SUP 0.88 HB2 ASP- 28 - QG1 VAL 99 # SUP 0.82 Upper HG2 LYS+ 20 - HB3 ASP- 28 5.50 12 0.17 0.53 ++++++ +++ ++ * # peak 3330 # SUP 2.66 HB3 ASP- 28 - HG13 ILE 100 # SUP 0.83 HB3 ASP- 28 - QG1 VAL 99 # SUP 0.81 Upper QD1 LEU 90 - QG2 VAL 105 2.40 12 0.37 1.46 + ++ +++++ + + *+ # peak 3350 # SUP 1.06 QG2 VAL 87 - QD1 LEU 90 # SUP 0.71 Upper QD1 LEU 23 - HG12 ILE 29 4.06 11 0.23 0.90 + + ++ ++*+ +++ # peak 3371 # SUP 1.26 QD1 LEU 23 - QG2 ILE 29 # SUP 0.50 Upper QD1 LEU 23 - HA1 GLY 58 4.77 18 0.57 1.31 ++++*+++++++ +++ +++ # peak 3374 # SUP 0.99 Upper HB3 SER 69 - QD1 LEU 74 5.50 10 0.16 0.93 + *++ + +++++ # peak 3412 # SUP 2.76 Upper HG LEU 74 - HG3 GLU- 75 5.04 11 0.17 0.67 + + ++*++ + +++ # peak 3465 # SUP 4.98 HG3 GLU- 18 - HG LEU 90 # SUP 0.75 Upper HB2 GLU- 18 - HA ASN 89 5.50 8 0.19 0.73 * + ++++ + + # peak 3517 # SUP 4.29 HA ASN 15 - HB2 GLU- 18 # SUP 1.20 Upper HB2 GLN 16 - HN PHE 34 5.50 13 0.14 0.46 +++ ++ +* + + +++ + # peak 3533 # SUP 1.50 Upper HA LYS+ 44 - HB2 GLU- 45 5.20 13 0.17 0.37 + +*+++ +++ + +++ # peak 3560 # SUP 3.99 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.47 Upper HA LYS+ 44 - HG3 GLU- 45 5.40 6 0.07 0.32 + * + + + + # peak 3645 # SUP 4.38 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.52 Upper HB3 LEU 43 - HG3 GLU- 45 3.74 15 0.31 1.12 +++ +++ +++++++* + # peak 3647 # SUP 1.32 HB3 LEU 43 - HG2 GLU- 45 # SUP 1.30 HG3 GLU- 45 - HA1 GLY 58 # SUP 1.07 HG2 GLU- 45 - HA1 GLY 58 # SUP 1.21 Upper QD PHE 21 - HB2 LEU 43 5.50 10 0.14 0.61 + + ++*++ + + + # peak 3700 # SUP 2.54 QD PHE 21 - HB3 LEU 43 # SUP 1.83 HZ PHE 21 - HB3 LEU 43 # SUP 1.88 HZ PHE 21 - HB2 LEU 43 # SUP 1.81 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 7 0.12 0.62 +* + ++ ++ # peak 3791 # SUP 1.27 Upper QD1 ILE 68 - HB ILE 100 3.87 8 0.16 0.71 ++++ + ++ * # peak 3797 # SUP 1.31 QD1 ILE 68 - HB3 MET 97 # SUP 2.26 HB2 LEU 67 - QD1 ILE 68 # SUP 3.38 QD1 ILE 68 - HG12 ILE 101 # SUP 0.68 Upper QD1 ILE 29 - HH2 TRP 51 5.50 7 0.08 0.37 + ++ * + ++ # peak 3801 # SUP 1.85 QD1 ILE 29 - HN TRP 51 # SUP 1.53 Upper QB ALA 103 - HN VAL 105 5.50 6 0.08 0.38 * ++ + + + # peak 3840 # SUP 1.62 QB ALA 103 - HN THR 106 # SUP 0.19 Upper HG3 GLU- 18 - QB ALA 103 4.69 6 0.09 0.38 +* +++ + # peak 3846 # SUP 3.81 Upper HB2 GLU- 18 - QG1 VAL 94 4.02 8 0.16 0.72 + +*++ + ++ # peak 3849 # SUP 1.96 QG1 VAL 94 - HG3 PRO 104 # SUP 0.60 Upper HG LEU 74 - QG2 VAL 94 4.23 17 0.46 1.06 ++++++ ++ ++*++++++ # peak 3853 # SUP 2.04 HG13 ILE 19 - QG2 VAL 94 # SUP 0.32 HB2 LEU 17 - QG2 VAL 94 # SUP 0.32 QB ALA 91 - QG2 VAL 94 # SUP 0.72 Upper HA VAL 73 - QG2 VAL 94 4.51 9 0.25 1.12 + + + *+ ++++ # peak 3858 # SUP 4.44 HA ASN 89 - QG2 VAL 94 # SUP 3.19 Upper HB THR 61 - QG2 VAL 62 5.21 7 0.11 0.47 ++ + * +++ # peak 3876 # SUP 3.89 Upper QD PHE 21 - QB ALA 103 5.39 12 0.26 1.20 +++ + *+ + + + +++ # peak 3878 # SUP 0.75 HZ PHE 21 - QB ALA 103 # SUP 1.31 HD22 ASN 15 - QB ALA 103 # SUP 0.16 QB ALA 103 - HD21 ASN 119 # SUP 0.02 Upper HA VAL 73 - HB3 GLU- 75 5.09 6 0.20 1.28 + *+ ++ + # peak 3884 # SUP 3.49 Upper HD1 TRP 51 - HB3 ARG+ 53 4.63 9 0.20 1.00 ++ +++ ++ *+ # peak 342 # SUP 1.24 Upper HD1 TRP 51 - HD2 PRO 52 4.90 11 0.22 0.70 +*+++++ ++ + + # peak 525 # SUP 3.12 HA ILE 48 - HD1 TRP 51 # SUP 1.15 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.29 6 0.11 0.62 + ++* + + # peak 527 # SUP 1.99 Upper HE3 TRP 51 - HD2 PRO 52 4.88 6 0.14 1.52 ++ + + + * # peak 531 # SUP 3.91 HA ILE 48 - HE3 TRP 51 # SUP 1.75 Upper QD2 LEU 74 - QE TYR 83 5.19 11 0.18 0.58 ++ + ++*+ ++ + + # peak 548 # SUP 2.45 Upper QD1 LEU 74 - QD TYR 83 5.04 10 0.14 0.55 + + ++ +* +++ + # peak 554 # SUP 1.33 Upper HG LEU 23 - HH2 TRP 51 4.80 14 0.28 0.82 + +++ +++ ++++*+ + # peak 557 # SUP 1.48 Upper QD PHE 34 - QD1 LEU 43 4.93 10 0.13 0.37 + + * + +++ +++ # peak 564 # SUP 1.07 Upper QE PHE 21 - QB ALA 103 4.96 7 0.08 0.54 + ++ ++*+ # peak 570 # SUP 1.13 QE PHE 21 - QG2 THR 46 # SUP 0.32 HG3 LYS+ 20 - QE PHE 21 # SUP 1.47 Upper HN LEU 23 - HB3 GLU- 50 5.11 10 0.20 0.85 + + ++ + +++ * + # peak 21 # SUP 0.88 HN LEU 23 - HB ILE 48 # SUP 0.92 Upper HN LYS+ 66 - HB2 LEU 67 4.34 15 0.31 1.57 + *+++++++ ++ ++++ # peak 25 # SUP 1.69 Upper HN LEU 74 - QG2 ILE 101 3.92 9 0.14 0.64 +++ + ++ *++ # peak 32 # SUP 2.10 QD1 ILE 68 - HN LEU 74 # SUP 2.25 HN LEU 74 - QG2 VAL 94 # SUP 2.25 Upper QG2 ILE 101 - HN GLN 102 4.00 7 0.11 0.51 + ++ + * + + # peak 40 # SUP 4.45 Upper HB3 GLU- 75 - HN ILE 101 4.11 15 0.44 1.32 + ++ ++*+++ +++++ + # peak 51 # SUP 3.55 Upper HA ASN 89 - HN THR 95 4.50 17 0.69 1.58 +++ ++++*++ +++++++ # peak 97 # SUP 2.42 HA VAL 73 - HN THR 95 # SUP 2.69 HA SER 88 - HN THR 95 # SUP 0.72 Upper HB3 LYS+ 72 - HN THR 95 4.83 8 0.13 0.66 + + ++ * + + + # peak 98 # SUP 3.48 HD3 LYS+ 72 - HN THR 95 # SUP 2.00 Upper HB3 LEU 90 - HN ALA 91 4.13 7 0.12 0.38 + ++ ++ + * # peak 155 # SUP 3.43 Upper HA ASN 15 - HN LEU 17 4.05 12 0.22 1.06 + +++ ++ +++ +*+ # peak 161 # SUP 3.14 HN LEU 17 - HA ASN 89 # SUP 4.45 Upper HN LEU 17 - HB2 GLU- 18 5.15 11 0.17 0.58 ++ ++ + ++*++ + # peak 168 # SUP 3.52 HB2 HIS+ 14 - HN LEU 17 # SUP 0.56 Upper HN TRP 51 - HD2 PRO 52 3.64 15 0.46 1.05 ++ ++++* + +++++ ++ # peak 170 # SUP 3.61 HA ILE 48 - HN TRP 51 # SUP 2.23 Upper QD1 ILE 19 - HN HIS+ 98 5.50 7 0.16 0.82 ++ ++* ++ # peak 184 # SUP 0.92 HG12 ILE 19 - HN HIS+ 98 # SUP 1.80 QG2 VAL 94 - HN HIS+ 98 # SUP 0.20 Upper QD1 LEU 17 - HN GLU- 18 4.21 8 0.12 0.51 + *+ + + +++ # peak 201 # SUP 4.27 QG2 VAL 105 - HN GLU- 107 # SUP 1.11 Upper HB2 GLN 16 - HN LEU 17 3.89 14 0.28 0.52 ++ +++ ++++*+ +++ # peak 208 # SUP 4.26 Upper HB3 GLN 16 - HN LEU 17 4.38 7 0.06 0.26 + + *++ ++ # peak 211 # SUP 4.46 HN LEU 17 - HG2 GLU- 18 # SUP 3.64 Upper HN GLU- 56 - HA1 GLY 58 4.38 16 0.50 1.22 +++ + +++++++++ +*+ # peak 228 # SUP 1.82 Upper HN ALA 42 - HG LEU 43 3.42 16 0.24 0.81 ++++++++ ++*+ +++ + # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 4.64 12 0.32 0.80 + ++++ + +++ + * + # peak 246 # SUP 4.86 HA GLN 16 - HN GLU- 18 # SUP 2.44 Upper HA ASN 89 - HN ALA 93 3.91 12 0.23 0.63 ++ +++ ++ * ++ + + # peak 291 # SUP 2.36 HA LEU 90 - HN ALA 93 # SUP 1.73 Upper HA ASN 89 - HN ALA 93 4.78 14 0.27 0.73 ++ ++* ++ +++++++ # peak 296 # SUP 2.36 Upper HN LYS+ 78 - HG3 LYS+ 78 4.24 7 0.08 0.43 + + + * ++ + # peak 301 # SUP 4.17 Upper HN PHE 21 - HA2 GLY 30 3.98 10 0.15 0.67 + + + *++ + ++ + # peak 312 # SUP 1.39 HN PHE 21 - HA PRO 31 # SUP 1.63 Upper QB ALA 91 - HN LYS+ 117 5.14 9 0.18 1.28 + +++ + +* + + # peak 353 # SUP 0.75 Upper HN LYS+ 72 - QG2 VAL 94 4.11 10 0.16 0.76 +++ + * +++ + + # peak 445 # SUP 3.11 Upper HN LYS+ 72 - HN THR 95 4.26 14 0.49 1.06 +++ + + + +++++*++ # peak 447 # SUP 2.10 HN SER 69 - HN LYS+ 72 # SUP 0.25 Upper HB3 LEU 17 - HN LEU 90 3.50 12 0.30 0.81 + + +++++*++ ++ # peak 491 # SUP 0.73 HN LEU 90 - HG2 LYS+ 110 # SUP 0.30 HN LEU 90 - HG3 LYS+ 110 # SUP 0.09 Upper HD3 LYS+ 72 - HN VAL 94 3.80 10 0.18 0.71 + + + + ++ + *++ # peak 510 # SUP 2.20 HB VAL 73 - HN VAL 94 # SUP 2.26 Upper HN HIS+ 14 - HA ASN 15 4.42 6 0.07 0.33 + + + +* + # peak 642 # SUP 2.56 Upper HN LYS+ 81 - HG3 ARG+ 84 3.55 20 0.49 0.71 ++++++++++*+++++++++ # peak 718 # SUP 2.50 Upper HN GLU- 50 - HG3 GLU- 50 3.84 12 0.19 0.68 ++ + ++++ +*+ ++ # peak 726 # SUP 4.15 Upper HA ILE 48 - HN GLU- 50 4.55 6 0.12 0.46 *+ + + + + # peak 730 # SUP 2.73 Upper HN GLU- 45 - HB THR 46 4.36 8 0.13 0.68 + +++ * + + + # peak 734 # SUP 2.38 HA ASN 89 - HN THR 106 # SUP 2.80 Upper HN GLU- 64 - HN VAL 65 3.87 10 0.14 0.40 + + +*+ ++ + ++ # peak 744 # SUP 4.15 Upper HN GLU- 45 - QG2 VAL 62 4.01 8 0.13 0.60 *+ ++ + +++ # peak 750 # SUP 2.55 Upper HN SER 88 - HA ASN 89 4.88 9 0.16 0.63 +++* ++ + + + # peak 770 # SUP 3.68 HN SER 88 - HA PRO 116 # SUP 0.37 Upper HN SER 88 - HA ASN 89 5.50 7 0.13 0.63 ++ +* + ++ # peak 772 # SUP 3.68 Upper HN LYS+ 44 - HG3 LYS+ 44 4.19 8 0.11 0.45 * + + + +++ + # peak 775 # SUP 2.87 Upper HG LEU 43 - HN LYS+ 44 4.39 8 0.10 0.50 + ++ * ++++ # peak 780 # SUP 1.76 Upper HN THR 39 - HG LEU 43 4.13 13 0.29 0.79 +++++* + + ++ ++ + # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.63 12 0.19 0.69 + +++ +* ++ ++ + + # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.24 16 0.43 0.84 +++++*+++++++ + ++ # peak 817 # SUP 2.40 Upper HN SER 27 - HB ILE 48 4.97 16 0.37 0.94 ++++++++ ++*++ + ++ # peak 818 # SUP 0.75 Upper HA2 GLY 26 - HN ASP- 28 3.50 14 0.46 1.43 + *+++ + ++ ++++ ++ # peak 824 # SUP 2.25 HA1 GLY 26 - HN ASP- 28 # SUP 1.56 Upper HN ASP- 36 - HN ALA 37 4.50 8 0.08 0.17 +++ + + + * + # peak 838 # SUP 3.76 Upper HN GLU- 54 - HG3 GLU- 54 4.05 7 0.13 0.42 + +++ + + * # peak 854 # SUP 4.10 HB3 PRO 52 - HN GLU- 54 # SUP 2.00 Upper HG3 ARG+ 53 - HN GLU- 54 4.05 9 0.10 0.34 + ++ + ++ * ++ # peak 855 # SUP 2.64 Upper HN THR 38 - QG1 VAL 40 4.55 15 0.30 0.84 ++++++++ ++ + ++ *+ # peak 864 # SUP 1.42 Upper HN VAL 87 - HB2 SER 88 3.95 19 0.41 0.90 ++++*+++++++++++++ + # peak 871 # SUP 3.75 HN VAL 87 - HA ASN 89 # SUP 2.84 Upper HN GLU- 64 - HG3 GLU- 64 4.18 9 0.11 0.32 ++ + + + +*+ + # peak 889 # SUP 3.67 Upper HB ILE 48 - HN SER 49 4.00 6 0.06 0.30 + * ++ + + # peak 923 # SUP 6.33 HN SER 49 - HB3 GLU- 50 # SUP 2.81 Upper HN SER 41 - HA ALA 42 4.41 20 0.54 0.70 +++++++++*++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.46 14 0.32 0.85 +++ ++++ ++*++ + + # peak 942 # SUP 3.73 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.02 7 0.16 0.72 +++ + + + * # peak 950 # SUP 2.00 Upper HD22 ASN 57 - HA1 GLY 58 4.28 9 0.17 0.64 +* + ++ + + ++ # peak 964 # SUP 2.72 Upper HG3 GLU- 18 - HE22 GLN 102 4.77 10 0.12 0.68 + +* ++++ +++ # peak 1005 # SUP 1.26 Upper HB2 PRO 59 - HN THR 61 4.16 7 0.15 0.64 ++ +* + + + # peak 1037 # SUP 3.23 HB3 PRO 59 - HN THR 61 # SUP 3.05 Upper HA1 GLY 58 - HN THR 61 4.95 12 0.27 0.93 ++ + +* +++++ ++ # peak 1042 # SUP 1.66 Upper QD1 ILE 48 - HN THR 61 4.63 7 0.11 0.47 + + + + ++* # peak 1044 # SUP 1.73 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 0.75 Upper HE1 TRP 51 - HN GLY 58 4.78 12 0.25 0.91 ++++*+++ ++ + + # peak 1066 # SUP 1.29 Upper HN THR 24 - HB ILE 48 4.24 9 0.38 2.20 + ++ + ++ *++ # peak 1093 # SUP 0.87 HN THR 24 - HB3 GLU- 50 # SUP 0.93 Upper HD3 PRO 31 - HN LYS+ 32 4.90 18 0.24 0.41 +++++++++++++ ++ ++* # peak 1102 # SUP 2.94 HA1 GLY 30 - HN LYS+ 32 # SUP 2.73 Upper HE1 TRP 51 - HA1 GLY 58 5.21 9 0.17 0.70 +*+++ + + + + # peak 1114 # SUP 0.75 HE1 TRP 51 - HA2 GLY 58 # SUP 1.42 HE1 TRP 51 - HB3 ASN 57 # SUP 0.94 Upper HE1 TRP 51 - HB3 ARG+ 53 4.38 14 0.31 0.89 + ++++++ + +*++ ++ # peak 1117 # SUP 1.27 HB3 GLU- 50 - HE1 TRP 51 # SUP 1.65 Upper HN PHE 21 - HB ILE 29 4.80 9 0.37 1.85 ++ + + ++ ++ * # peak 1144 # SUP 4.05 Angle PSI LEU 17 116.00 146.00 8 4.55 12.37 +*+ + ++ + + Angle PHI ILE 19 239.00 273.00 6 4.46 17.56 + ++ + + * Angle PSI ILE 19 124.00 144.00 10 8.57 37.45 + ++ + ++*++ + Angle PHI LYS+ 20 204.00 242.00 7 6.39 41.46 + ++ ++* + Angle PSI LYS+ 20 128.00 162.00 8 6.63 24.01 + + ++*++ + Angle PHI PHE 21 237.00 261.00 7 4.33 18.25 *+ + + +++ Angle PSI PHE 21 106.00 132.00 9 7.55 40.13 + ++ * +++ ++ Angle PHI ARG+ 22 225.00 267.00 7 6.41 36.16 + + * ++ + + Angle PSI ARG+ 22 107.00 141.00 6 3.76 19.33 * ++ ++ + Angle PHI THR 24 276.00 298.00 7 5.38 19.35 + * + ++ + + Angle PHI ASP- 25 248.00 276.00 6 3.33 13.56 * + ++ + + Angle PHI ASP- 28 210.00 256.00 8 6.16 26.24 + + ++ + *++ Angle PSI ASP- 28 127.00 157.00 7 4.60 21.10 +++ + +* + Angle PSI LYS+ 32 137.00 157.00 8 5.99 27.96 +*++ + ++ + Angle PHI ALA 33 246.00 278.00 7 5.72 27.71 + *+++ + + Angle PSI THR 38 113.00 153.00 6 3.64 8.90 + +++ + * Angle PHI VAL 40 282.00 302.00 7 4.24 12.55 + + + *+ + + Angle PHI SER 41 281.00 301.00 11 4.61 10.17 ++*+ ++ +++ ++ Angle PHI ALA 42 282.00 302.00 6 4.51 13.30 + + * + ++ Angle PHI LEU 43 283.00 303.00 8 4.62 14.58 ++ + *+ + ++ Angle PSI LEU 43 314.00 338.00 10 6.65 19.91 * + ++++ + ++ + Angle PHI LYS+ 44 263.00 301.00 8 5.58 29.31 ++* ++ + + + Angle PSI LYS+ 44 314.00 10.00 7 4.62 16.47 + + +*++ + Angle PHI GLU- 45 283.00 303.00 9 5.22 16.18 + +* + ++ + ++ Angle PSI GLU- 45 311.00 337.00 12 6.35 18.06 +++ + + +++*+ ++ Angle PHI THR 46 286.00 306.00 11 6.56 19.23 +++ + ++ * ++ ++ Angle PHI VAL 47 286.00 306.00 7 3.42 10.31 * + +++ + + Angle PSI VAL 47 304.00 324.00 9 4.84 13.27 + + + *++ ++ + Angle PHI ILE 48 291.00 311.00 10 5.41 17.69 + +* + ++ +++ + Angle PSI TRP 51 110.00 138.00 14 9.26 22.13 ++++++++++ + + +* Angle PHI ARG+ 53 285.00 305.00 7 4.81 16.96 +++ ++ + * Angle PSI ARG+ 53 314.00 334.00 20 31.16 55.05 +++++++++++++++++*++ Angle PHI GLU- 54 256.00 286.00 19 23.26 41.74 +++++++++++ *+++++++ Angle PSI GLU- 54 331.00 13.00 16 7.75 14.12 + ++ ++ *+++++ +++++ Angle PHI THR 61 232.00 276.00 14 7.60 16.83 +++ + +++ *+++ +++ Angle PSI THR 61 147.00 175.00 8 6.09 22.43 * ++ ++ + + + Angle PHI VAL 62 289.00 309.00 13 7.99 21.97 ++++ ++ +++ ++*+ Angle PHI LYS+ 66 235.00 281.00 7 3.89 12.04 + * + + ++ + Angle PSI LEU 67 135.00 155.00 9 5.33 11.73 +*+ + + + ++ + Angle PHI ILE 68 227.00 253.00 12 5.93 11.38 + *+ + ++ ++ ++ ++ Angle PHI LYS+ 72 235.00 261.00 12 6.82 14.46 ++ + ++ ++++ ++ * Angle PSI LYS+ 72 116.00 150.00 17 15.60 30.14 +++++ +*++++++++++ Angle PHI VAL 73 244.00 278.00 16 15.23 34.77 +++++ +* +++++++++ Angle PSI VAL 73 107.00 137.00 6 3.10 13.28 +++ + +* Angle PHI SER 85 256.00 276.00 7 3.49 17.31 ++++ + +* Angle PSI SER 85 113.00 153.00 7 4.22 13.30 ++++ + + * Angle PHI LEU 90 254.00 298.00 8 4.69 18.03 + + ++ + * ++ Angle PHI ALA 93 251.00 297.00 12 8.53 27.77 +++ +++ ++ +++* Angle PHI VAL 94 245.00 279.00 8 5.28 24.38 + ++++ * + + Angle PSI VAL 94 119.00 147.00 7 4.79 23.26 + ++ +* + + Angle PHI THR 95 219.00 273.00 6 5.13 23.90 + + +* ++ Angle PSI THR 95 113.00 139.00 8 12.28 60.34 ++ ++ + +* + Angle PHI THR 96 246.00 294.00 16 13.82 40.29 ++++++ +++ +* + ++++ Angle PSI THR 96 116.00 146.00 20 22.17 34.28 +++++++++++++++*++++ Angle PHI MET 97 248.00 292.00 20 23.14 32.75 +++++++++++++++*++++ Angle PSI MET 97 120.00 166.00 20 15.20 23.31 ++++++++++++++*+++++ Angle PHI HIS+ 98 248.00 288.00 16 12.47 27.27 ++++++*++ +++++ ++ Angle PSI HIS+ 98 121.00 149.00 20 27.95 48.87 ++++++++++++++++*+++ Angle PHI VAL 99 242.00 268.00 20 27.33 42.31 ++++++++++*+++++++++ Angle PSI VAL 99 121.00 143.00 20 24.64 53.09 ++++++*+++++++++++++ Angle PHI ILE 100 227.00 273.00 16 21.84 56.22 ++++ +++++*+++ +++ Angle PSI ILE 100 113.00 143.00 17 15.80 28.10 ++ ++ ++++++++ +*+++ Angle PHI ILE 101 252.00 274.00 14 19.43 47.96 ++ +* ++ +++ +++++ Angle PSI ILE 101 107.00 131.00 10 6.33 21.93 + ++++*+ + ++ Angle PHI GLN 102 231.00 287.00 14 10.43 33.57 ++ + *++++++ + +++ Angle PSI GLN 102 122.00 152.00 11 7.53 27.99 + +++ + *+++++ 169 violated distance constraints. 66 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 5.35 +/- 1.14 A (3.98..7.40 A) Average heavy atom RMSD to mean : 5.88 +/- 1.10 A (4.48..7.70 A)