Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.80 122 50.9 1.16 45 38.7 0.56 34 489.9 42.05 2 52.52 124 50.6 1.37 47 39.2 0.62 44 559.6 39.97 3 52.68 129 52.7 1.41 41 37.6 0.55 36 528.7 27.97 4 52.83 125 51.7 1.21 41 36.1 0.62 49 656.3 26.40 5 55.97 109 49.3 1.28 42 35.5 0.55 39 624.9 37.41 6 56.28 121 52.9 1.16 41 38.1 0.50 45 622.7 29.96 7 58.86 110 49.5 1.50 48 41.5 0.69 40 613.4 26.15 8 60.14 118 54.6 1.32 37 37.3 0.60 38 602.3 34.84 9 62.26 125 58.2 1.66 62 50.8 0.57 34 464.8 22.64 10 62.91 122 53.5 1.67 46 37.7 0.73 40 665.4 38.41 11 63.16 109 52.3 1.69 56 41.1 0.50 43 632.1 42.06 12 63.27 125 54.3 1.66 62 48.1 0.50 40 592.6 31.07 13 63.55 120 55.5 1.53 50 40.7 0.56 39 636.8 28.82 14 64.20 115 53.3 2.21 43 34.4 0.55 48 708.5 44.57 15 64.88 129 58.2 1.28 65 46.9 0.61 52 657.3 27.69 16 66.10 139 60.4 1.65 65 47.7 0.67 39 559.7 35.37 17 67.39 111 47.4 1.74 49 45.1 0.60 45 788.6 43.47 18 68.47 127 59.0 1.39 57 46.4 0.83 48 678.2 30.64 19 68.62 133 62.7 1.78 50 43.4 0.53 37 575.5 44.18 20 68.95 125 54.0 1.74 70 49.4 0.55 46 668.2 40.51 Ave 61.24 122 54.0 1.52 51 41.8 0.59 42 616.3 34.71 +/- 5.63 8 3.9 0.26 9 4.9 0.08 5 73.0 6.80 Min 51.80 109 47.4 1.16 37 34.4 0.50 34 464.8 22.64 Max 68.95 139 62.7 2.21 70 50.8 0.83 52 788.6 44.57 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 5.10 17 0.35 0.76 + ++ ++++ ++*+++++++ # peak 10 # SUP 2.23 Upper HA1 GLY 58 - QG2 VAL 62 4.58 8 0.15 0.76 ++ + *+ + + + # peak 43 # SUP 1.19 Upper QG2 VAL 99 - QD1 ILE 101 4.14 15 0.38 1.09 ++++ *+ + + +++++++ # peak 78 # SUP 2.13 Upper QG1 VAL 47 - HE3 TRP 51 4.36 16 0.54 0.98 +++++++ + +* + +++++ # peak 101 # SUP 1.55 QG2 VAL 47 - HE3 TRP 51 # SUP 1.42 Upper HA LEU 43 - QD1 LEU 74 4.79 10 0.34 1.22 +*+ +++ ++ + + # peak 119 # SUP 1.50 HA ILE 48 - QD1 LEU 74 # SUP 1.27 Upper HA1 GLY 58 - HA PRO 104 4.40 19 0.63 1.08 +++++++ +++*++++++++ # peak 143 # SUP 2.24 Upper HN SER 85 - QG2 VAL 94 4.89 15 0.31 0.92 +++++ ++ ++++ +++ * # peak 160 # SUP 1.02 HN LYS+ 20 - QG2 VAL 94 # SUP 0.46 Upper QE PHE 21 - QD1 LEU 43 5.15 7 0.10 0.50 +*++ + + + # peak 168 # SUP 2.98 Upper HZ PHE 21 - QD1 LEU 43 4.68 9 0.15 0.79 ++++ * ++ + + # peak 169 # SUP 2.12 QD PHE 21 - QD1 LEU 43 # SUP 2.36 Upper QG2 VAL 94 - HA THR 96 4.23 7 0.14 0.72 ++ + ++ * + # peak 170 # SUP 2.98 Upper QD1 LEU 43 - HB2 LEU 67 4.19 15 0.49 1.30 +++ ++++ ++*++++ + # peak 214 # SUP 4.72 Upper QD1 LEU 43 - HG LEU 67 4.34 10 0.22 0.93 ++* + ++ ++ + + # peak 266 # SUP 1.72 QD1 ILE 19 - QD1 LEU 43 # SUP 0.26 Upper HN VAL 94 - HA THR 95 3.69 20 1.08 1.20 ++++++++++*+++++++++ # peak 287 # SUP 0.02 HN GLN 16 - HA THR 95 # SUP 0.02 Upper HA ILE 68 - HA VAL 73 4.76 16 0.38 1.53 ++ ++++++++*+++ ++ # peak 293 # SUP 3.23 Upper QD1 ILE 68 - HA VAL 73 3.98 11 0.29 0.87 + +++++ ++ *++ # peak 425 # SUP 3.78 HA VAL 73 - HG LEU 74 # SUP 3.48 Upper HA LYS+ 81 - HG3 ARG+ 84 4.30 7 0.13 0.64 +++ + ++* # peak 728 # SUP 2.73 Upper HG LEU 74 - QG2 ILE 100 4.16 16 0.53 1.12 +++++*++ + ++ +++++ # peak 786 # SUP 4.39 Upper QG2 ILE 29 - HB3 GLU- 50 4.69 11 0.28 0.77 ++++ *+++ + + + # peak 905 # SUP 1.10 HB2 GLN 16 - QG2 ILE 29 # SUP 1.57 HG12 ILE 29 - HB3 GLU- 50 # SUP 0.94 HB2 GLN 16 - HG12 ILE 29 # SUP 1.79 Upper HA LEU 43 - HB ILE 68 4.99 15 0.42 0.91 ++++ +++++ * +++ ++ # peak 941 # SUP 3.00 HA LEU 43 - HG LEU 74 # SUP 3.02 HA LEU 43 - HB2 LEU 74 # SUP 1.70 Upper QG2 ILE 48 - HB3 LEU 67 4.44 16 0.81 1.74 ++++++ ++++++ *+++ # peak 955 # SUP 2.99 QG2 ILE 48 - HG LEU 74 # SUP 2.07 Upper HA LEU 23 - QD1 ILE 29 4.82 9 0.12 0.46 ++ *+ + ++ ++ # peak 988 # SUP 1.26 Upper HA SER 85 - HB2 PRO 86 3.88 20 0.63 0.75 ++++++++++++*+++++++ # peak 991 # SUP 4.54 HA SER 85 - HB3 PRO 86 # SUP 4.56 HA GLU- 56 - HA1 GLY 58 # SUP 2.48 Upper HG3 GLU- 107 - HA LYS+ 108 3.83 10 0.10 0.28 +*+++ + + ++ + # peak 992 # SUP 3.72 HA GLU- 12 - HG2 GLN 16 # SUP 0.92 HA LYS+ 44 - HA1 GLY 58 # SUP 4.66 Upper QD1 ILE 29 - HB3 GLU- 50 4.76 7 0.16 0.98 + ++ + * + + # peak 995 # SUP 2.49 HB2 GLN 16 - QD1 ILE 29 # SUP 2.18 QG1 VAL 13 - HB2 GLN 16 # SUP 0.91 Upper HA GLU- 107 - HA LYS+ 108 4.47 6 0.09 0.14 + + + + *+ # peak 1012 # SUP 3.19 Upper HA SER 85 - HA PRO 86 3.53 20 0.56 0.64 +++++++*++++++++++++ # peak 1014 # SUP 2.18 HA GLU- 12 - HA HIS+ 14 # SUP 1.24 Upper HA LYS+ 44 - HA1 GLY 58 4.89 14 0.35 0.87 + + +*++ + ++++ +++ # peak 1091 # SUP 4.66 HA GLU- 18 - HB2 HIS+ 98 # SUP 0.22 Upper HA LYS+ 44 - HG LEU 74 4.93 10 0.39 2.21 + + + ++*++ ++ # peak 1094 # SUP 3.30 HA LYS+ 44 - HB ILE 68 # SUP 1.85 HA LYS+ 44 - HB2 LEU 74 # SUP 1.09 Upper HB2 PRO 59 - HA LYS+ 60 3.91 18 0.30 0.52 ++++++++++++++ + ++* # peak 1101 # SUP 2.68 HB3 PRO 59 - HA LYS+ 60 # SUP 2.59 Upper QD1 ILE 68 - HB2 HIS+ 98 5.00 10 0.28 0.95 + + +* + + ++ ++ # peak 1113 # SUP 1.91 Upper QD1 ILE 19 - HB3 MET 97 3.53 8 0.15 0.67 + + +*+ + ++ # peak 1114 # SUP 3.10 Upper QD1 ILE 48 - HN THR 61 4.84 15 0.37 0.74 +*+++++ ++++ + +++ # peak 1129 # SUP 1.91 Upper QD1 ILE 48 - HA THR 61 4.66 12 0.23 0.76 + + ++ +*++ ++ ++ # peak 1132 # SUP 2.14 Upper HB3 LEU 17 - HA LEU 90 3.74 12 0.18 0.54 ++++ +*+ + ++ ++ # peak 1152 # SUP 4.77 HG LEU 17 - HA LEU 90 # SUP 3.46 Upper QD1 ILE 48 - HB3 LEU 67 3.67 15 0.40 0.87 +++ +++ + + ++++*++ # peak 1153 # SUP 2.63 QD1 ILE 48 - HG LEU 74 # SUP 1.56 Upper HN GLU- 10 - HA ALA 11 4.30 20 0.56 0.57 +++++++++++++++++*++ # peak 1231 # SUP 1.82 Upper HB3 LEU 67 - HG LEU 74 4.43 10 0.34 1.08 +++ * ++ + +++ # peak 1365 # SUP 5.27 HB3 LEU 67 - HB ILE 68 # SUP 3.28 Upper HB2 LEU 17 - HB VAL 94 3.82 7 0.11 0.55 * + ++ + ++ # peak 1396 # SUP 2.24 HB2 LEU 17 - HB3 GLU- 18 # SUP 3.48 HB2 LEU 17 - HB2 ARG+ 84 # SUP 0.66 Upper HG3 LYS+ 44 - HA1 GLY 58 4.98 10 0.14 0.47 + + ++ + + +++* # peak 1443 # SUP 2.22 Upper HB3 LYS+ 44 - HA1 GLY 58 4.83 12 0.20 0.68 *+++++ +++ ++ + # peak 1470 # SUP 2.29 HB3 LYS+ 44 - HA2 GLY 58 # SUP 0.68 Upper QD1 ILE 19 - HE2 LYS+ 20 4.96 8 0.08 0.31 +++ + + *+ + # peak 1670 # SUP 2.14 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.05 HE2 LYS+ 20 - QG2 VAL 94 # SUP 0.33 Upper HA LEU 43 - HB ILE 68 5.28 13 0.39 0.93 ++ +++++ * +++ ++ # peak 1679 # SUP 3.00 Upper HB3 LEU 43 - HB ILE 68 4.42 7 0.10 0.43 ++ * + ++ + # peak 1694 # SUP 4.79 HB2 LEU 43 - HB ILE 68 # SUP 5.28 Upper HB ILE 68 - HG LEU 74 4.78 12 0.28 0.77 ++*++ + ++++ + + # peak 1706 # SUP 4.50 HB ILE 68 - QG2 ILE 100 # SUP 0.15 Upper HB2 GLN 16 - HB ILE 29 4.51 12 0.20 0.72 + ++ +++ ++++*+ # peak 1723 # SUP 1.14 HB ILE 29 - HB3 GLU- 50 # SUP 1.39 HB2 LEU 23 - HB3 GLU- 50 # SUP 0.02 Upper HG LEU 74 - HB ILE 100 5.16 10 0.28 0.91 ++*+ + +++++ # peak 1748 # SUP 6.16 Upper HB3 ASN 15 - QG2 ILE 29 4.90 14 0.30 1.05 ++*+++++ ++ + ++ + # peak 1759 # SUP 1.02 HB3 ASN 15 - HG12 ILE 29 # SUP 0.79 Upper HB VAL 62 - HG3 GLU- 64 3.99 13 0.40 1.22 +++ +++ *++++++ # peak 1805 # SUP 1.56 Upper HG3 GLU- 56 - HA1 GLY 58 3.75 20 0.47 0.87 +++++++*++++++++++++ # peak 1820 # SUP 2.63 Upper HG3 GLU- 45 - HA1 GLY 58 3.55 14 0.37 0.81 * +++++ ++ +++ +++ # peak 1838 # SUP 3.64 HG2 GLU- 45 - HA1 GLY 58 # SUP 3.66 Upper HG3 GLU- 45 - QG2 VAL 62 4.49 7 0.07 0.31 *+ ++ + + + # peak 1847 # SUP 2.44 HG2 GLU- 45 - QG2 VAL 62 # SUP 2.30 HG2 GLU- 45 - HG LEU 74 # SUP 1.59 Upper HB3 LYS+ 72 - HA THR 95 4.38 15 0.44 1.28 + + +++ ++++*+++ ++ # peak 1913 # SUP 2.47 HB3 LYS+ 72 - HA VAL 94 # SUP 2.99 Upper QG2 THR 96 - HB3 MET 97 5.03 8 0.14 0.51 * + ++++ + + # peak 1920 # SUP 1.72 QG2 THR 95 - HB3 MET 97 # SUP 0.89 Upper HG13 ILE 68 - HB3 MET 97 5.01 6 0.11 0.50 ++ + + * + # peak 1921 # SUP 1.05 Upper HB3 LYS+ 72 - HN VAL 94 4.34 15 0.29 0.68 + ++ +++ +*+++++ ++ # peak 1924 # SUP 0.02 HN LEU 67 - HB3 LYS+ 72 # SUP 0.02 HB3 LYS+ 72 - HN LYS+ 81 # SUP 0.02 Upper HB3 LYS+ 72 - QG1 VAL 94 4.01 12 0.19 0.75 *+ ++ + ++ + ++ + + # peak 1934 # SUP 4.27 Upper HG3 MET 97 - HA VAL 99 4.97 13 0.22 0.65 ++* ++ +++++ ++ + # peak 1939 # SUP 1.14 Upper HG LEU 43 - HB2 LYS+ 44 4.66 18 0.53 1.13 ++++ +*+++++++++ +++ # peak 2020 # SUP 1.07 HB2 LYS+ 44 - HG LEU 74 # SUP 1.62 Upper HB VAL 87 - HB2 SER 88 4.44 12 0.14 0.32 + +++ +*+ ++ ++ + # peak 2031 # SUP 2.31 Upper HA ILE 48 - HB2 PRO 104 5.07 13 0.20 0.61 ++++* + ++++ + ++ # peak 2033 # SUP 2.25 Upper HA1 GLY 58 - HB2 PRO 104 3.05 10 0.18 0.76 ++++ * + + + ++ # peak 2041 # SUP 4.17 Upper HB VAL 47 - QG2 ILE 48 4.96 7 0.16 0.81 + + + ++* + # peak 2170 # SUP 4.49 HB VAL 47 - HG LEU 74 # SUP 1.22 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.48 0.62 ++++++++*+++++++++++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.06 Upper HG12 ILE 19 - HB3 MET 97 4.12 6 0.15 0.86 * + + + ++ # peak 2495 # SUP 2.87 Upper HG13 ILE 19 - HG13 ILE 68 3.60 14 0.42 1.01 ++++* + ++ + +++++ # peak 2498 # SUP 1.11 HG13 ILE 19 - QD1 LEU 67 # SUP 0.81 Upper QD2 LEU 67 - HG LEU 74 3.91 10 0.17 0.62 + ++ + + + + *++ # peak 2526 # SUP 5.34 HG LEU 74 - HG12 ILE 100 # SUP 3.90 QD2 LEU 67 - HB ILE 68 # SUP 3.69 Upper HG3 ARG+ 84 - HA SER 85 4.79 8 0.19 0.75 + + ++++ * + # peak 2535 # SUP 1.06 Upper HA ILE 48 - HG2 PRO 104 4.60 11 0.26 0.80 + + + ++ +++ +*+ # peak 2536 # SUP 2.14 Upper HA ILE 48 - HG3 PRO 104 3.85 10 0.21 0.58 +* ++ + + + + ++ # peak 2538 # SUP 3.67 Upper HA1 GLY 58 - HG2 PRO 104 4.62 7 0.13 0.65 + + + ++* + # peak 2546 # SUP 2.22 Upper HG LEU 74 - HB3 GLU- 75 4.45 17 0.58 1.37 +*++ ++++++++ ++ +++ # peak 2558 # SUP 4.24 HB2 LYS+ 44 - HG LEU 74 # SUP 1.62 HB3 GLU- 45 - HG LEU 74 # SUP 1.69 HB2 GLU- 45 - HG LEU 74 # SUP 1.79 Upper HA ILE 48 - QD2 LEU 74 4.62 10 0.22 0.94 ++ ++*++ + + + # peak 2672 # SUP 1.10 HA LEU 43 - QD2 LEU 74 # SUP 1.88 Upper HB2 SER 69 - QD2 LEU 74 4.20 13 0.28 0.79 +++++ +*+++ ++ + # peak 2673 # SUP 1.17 HA ILE 48 - QD2 LEU 74 # SUP 1.10 Upper QD2 LEU 74 - HB3 GLU- 75 4.34 6 0.12 0.60 *+ + + + + # peak 2674 # SUP 3.44 HB3 LEU 43 - QD2 LEU 74 # SUP 0.65 Upper QD2 LEU 74 - HG12 ILE 101 3.57 7 0.13 0.63 + ++++ *+ # peak 2676 # SUP 1.38 QD2 LEU 74 - HB ILE 100 # SUP 1.17 HB2 LEU 67 - QD2 LEU 74 # SUP 0.91 Upper HA1 GLY 30 - HG3 PRO 31 4.47 8 0.16 0.79 * + ++ ++ + + # peak 2696 # SUP 2.97 Upper HB2 GLN 16 - QD2 LEU 17 4.18 9 0.14 0.64 ++ ++ ++ + +* # peak 2702 # SUP 1.75 Upper QG2 ILE 48 - HA VAL 62 4.40 6 0.09 0.55 + + + * ++ # peak 2705 # SUP 0.75 HG3 LYS+ 44 - HA VAL 62 # SUP 0.75 HA VAL 62 - HG3 LYS+ 66 # SUP 0.54 HA VAL 62 - QG2 ILE 101 # SUP 0.02 Upper QD1 ILE 19 - HG2 PRO 31 4.96 11 0.25 1.02 + + +++ + + +++ * # peak 2706 # SUP 0.67 HG12 ILE 19 - HG2 PRO 31 # SUP 1.22 Upper HA VAL 80 - QD1 LEU 90 4.31 13 0.28 1.15 +++++++* + ++++ # peak 2720 # SUP 0.74 Upper QG1 VAL 99 - QD1 ILE 101 3.94 9 0.18 0.72 ++++ + +*++ # peak 3024 # SUP 2.37 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.33 6 0.11 0.67 + *+ + + + # peak 3327 # SUP 2.00 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.70 Upper HG3 LYS+ 20 - HB3 ASP- 28 5.50 7 0.13 0.87 + + *+ + + + # peak 3330 # SUP 2.44 Upper HG12 ILE 48 - HB3 LEU 67 4.25 11 0.30 1.23 ++ +++ + * ++ ++ # peak 3346 # SUP 2.38 HG13 ILE 48 - HB3 LEU 67 # SUP 2.18 HG12 ILE 48 - HG LEU 74 # SUP 1.68 HG13 ILE 48 - HG LEU 74 # SUP 2.13 Upper QD2 LEU 17 - HD3 ARG+ 84 5.50 7 0.13 0.67 + + * +++ + # peak 3422 # SUP 1.67 Upper QD PHE 21 - HA VAL 47 5.50 10 0.23 1.09 + + +++ ++ + *+ # peak 3446 # SUP 0.70 Upper HG LEU 74 - HG3 GLU- 75 4.84 6 0.09 0.31 * + + + ++ # peak 3465 # SUP 3.92 HB VAL 80 - HG LEU 90 # SUP 0.74 Upper HG LEU 74 - HG12 ILE 100 4.47 14 0.28 0.82 ++++ +++++ ++ + * + # peak 3472 # SUP 3.90 Upper HB3 MET 97 - HB3 HIS+ 98 5.50 6 0.10 0.59 + + ++ + * # peak 3541 # SUP 3.89 HB2 LEU 67 - HB3 HIS+ 98 # SUP 1.56 Upper HA LYS+ 44 - HB3 GLU- 45 5.00 17 0.29 0.58 ++++++++ ++*+ +++++ # peak 3560 # SUP 4.74 HA LYS+ 44 - HB2 GLU- 45 # SUP 4.34 Upper HE1 TRP 51 - HB3 LYS+ 55 5.50 12 0.22 0.85 +++ ++ +++++* + # peak 3568 # SUP 2.56 Upper QG2 ILE 19 - HG3 MET 97 5.35 7 0.13 0.56 + *+ + + + + # peak 3623 # SUP 0.02 QG2 ILE 19 - HB VAL 99 # SUP 0.02 HG2 GLN 16 - QG2 ILE 19 # SUP 0.02 Upper HB3 LYS+ 20 - HB ILE 29 5.32 8 0.11 0.50 ++ ++ + * + + # peak 3637 # SUP 3.01 HB3 LYS+ 20 - HG3 PRO 31 # SUP 3.10 Upper HG2 GLU- 18 - QG2 THR 96 4.98 9 0.20 0.76 + + +++ *++ + # peak 3639 # SUP 1.30 Upper HA LYS+ 44 - HG3 GLU- 45 5.19 10 0.17 0.78 + +*+ + +++++ # peak 3645 # SUP 4.22 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.47 Upper HN LEU 43 - HB ILE 68 5.37 14 0.34 0.99 + ++ ++++ ++ +++*+ # peak 3695 # SUP 3.49 HB ILE 68 - HN LYS+ 72 # SUP 0.31 Upper QE PHE 21 - HB3 LEU 43 5.50 8 0.17 0.72 ++ * +++++ # peak 3699 # SUP 2.33 QE PHE 21 - HB2 LEU 43 # SUP 2.57 Upper QD PHE 21 - HB3 LEU 43 5.50 10 0.16 0.73 + +++ + ++ + *+ # peak 3700 # SUP 1.98 QD PHE 21 - HB2 LEU 43 # SUP 2.43 HZ PHE 21 - HB3 LEU 43 # SUP 1.96 HZ PHE 21 - HB2 LEU 43 # SUP 2.03 Upper HA1 GLY 58 - HD2 PRO 104 5.33 19 0.55 1.12 +++++++*+++++ ++++++ # peak 3767 # SUP 2.23 Upper HB3 LYS+ 20 - HD3 PRO 31 5.18 7 0.15 0.75 +* + + + + + # peak 3768 # SUP 2.81 HG13 ILE 19 - HD3 PRO 31 # SUP 1.10 Upper HN LYS+ 66 - QD1 ILE 101 5.37 7 0.16 1.15 ++ +++ * + # peak 3779 # SUP 1.51 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 7 0.13 0.63 + + * ++ ++ # peak 3791 # SUP 1.35 Upper QD1 ILE 68 - HG LEU 74 3.66 6 0.09 0.43 + ++ * ++ # peak 3796 # SUP 6.06 HG13 ILE 19 - QD1 ILE 68 # SUP 1.77 Upper HB2 LEU 67 - QD1 ILE 68 3.72 10 0.36 1.06 ++++* ++ ++ + # peak 3797 # SUP 4.55 QD1 ILE 68 - HB3 MET 97 # SUP 2.96 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 6 0.10 0.43 + + + ++ * # peak 3799 # SUP 3.83 Upper QB ALA 70 - HN LYS+ 72 5.50 6 0.17 0.96 ++ ++ + * # peak 3812 # SUP 2.08 Upper HB2 PHE 34 - QD1 LEU 43 5.50 11 0.15 0.66 + + +*++ +++ ++ # peak 3831 # SUP 1.62 Upper HB2 GLU- 18 - QG1 VAL 94 3.86 16 0.39 1.03 ++ + + +*+++++ +++++ # peak 3849 # SUP 3.90 Upper HB2 LEU 17 - QG2 VAL 94 4.06 11 0.15 0.50 * ++ +++++ + ++ # peak 3853 # SUP 2.93 HG13 ILE 19 - QG2 VAL 94 # SUP 1.08 QB ALA 91 - QG2 VAL 94 # SUP 1.19 Upper HA ARG+ 84 - QG2 VAL 94 4.33 9 0.19 0.73 + ++ + + ++* + # peak 3858 # SUP 1.68 HA LEU 90 - QG2 VAL 94 # SUP 0.91 HA SER 85 - QG2 VAL 94 # SUP 0.98 Upper QD1 LEU 74 - QE TYR 83 5.28 7 0.09 0.29 +++ *++ + # peak 3864 # SUP 3.67 Upper HB THR 61 - QG2 VAL 62 5.00 6 0.09 0.49 +* + +++ # peak 3876 # SUP 3.88 Upper HB2 GLU- 18 - HA THR 95 4.89 13 0.34 1.01 * + + + +++ + +++++ # peak 3884 # SUP 1.96 HB VAL 73 - HA THR 95 # SUP 0.41 Upper HB3 LYS+ 72 - HA THR 95 4.47 10 0.15 0.56 + + + +++++ +* # peak 3885 # SUP 2.47 HD3 LYS+ 72 - HA THR 95 # SUP 1.97 Upper QD1 ILE 19 - QD PHE 34 4.36 9 0.23 0.92 +++ ++ ++ +* # peak 291 # SUP 3.56 HG12 ILE 19 - QD PHE 34 # SUP 2.58 Upper QD PHE 21 - HB3 ARG+ 22 4.83 10 0.19 0.68 *+ + + + ++ + ++ # peak 302 # SUP 2.58 QD PHE 21 - HB3 MET 97 # SUP 0.65 Upper HB2 LYS+ 78 - QE TYR 83 4.46 6 0.07 0.35 ++ * + + + # peak 479 # SUP 0.88 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.50 6 0.06 0.36 + + + +* + # peak 527 # SUP 0.75 HN ILE 48 - HG3 PRO 104 # SUP 0.75 Upper HA TYR 83 - QE TYR 83 5.36 6 0.08 0.32 + ++*++ # peak 547 # SUP 2.21 Upper QD2 LEU 74 - QE TYR 83 5.41 7 0.12 0.95 + + ++ + * + # peak 548 # SUP 3.93 Upper QD TYR 83 - HG3 ARG+ 84 5.02 10 0.15 0.53 +*++++ + ++ + # peak 551 # SUP 2.95 Upper HG LEU 23 - HH2 TRP 51 5.00 6 0.07 0.34 *+ + + + + # peak 557 # SUP 1.49 HB3 ARG+ 22 - HH2 TRP 51 # SUP 0.79 Upper QG2 ILE 19 - QD PHE 34 5.50 10 0.15 0.57 *++ + + +++++ # peak 563 # SUP 2.51 Upper HN LYS+ 66 - HG12 ILE 101 4.69 7 0.13 0.59 + + + +* + + # peak 25 # SUP 1.56 HN LYS+ 66 - HB2 LEU 67 # SUP 1.67 HN LYS+ 66 - HB ILE 100 # SUP 0.73 Upper HN LYS+ 66 - QD1 ILE 101 5.30 7 0.13 0.83 ++ +++ * + # peak 28 # SUP 1.51 HN LYS+ 66 - HG13 ILE 101 # SUP 1.62 Upper HN LEU 74 - QG2 ILE 101 4.24 11 0.19 0.65 +++ + ++ * ++++ # peak 32 # SUP 2.78 QD1 ILE 68 - HN LEU 74 # SUP 2.25 QG2 ILE 48 - HN LEU 74 # SUP 0.73 Upper HN LEU 74 - HA ILE 101 5.25 15 0.55 1.65 ++ +++ ++++++*+++ # peak 37 # SUP 1.75 Upper HN MET 97 - HA VAL 99 5.25 17 0.70 1.67 ++ ++++++*+++++++ + # peak 70 # SUP 0.02 HA TYR 83 - HN MET 97 # SUP 0.02 HA GLN 16 - HN MET 97 # SUP 0.02 HA2 GLY 30 - HN MET 97 # SUP 0.02 Upper HN ARG+ 22 - HG12 ILE 29 4.93 8 0.14 0.77 +++ * + + + + # peak 135 # SUP 3.59 HN ARG+ 22 - QG2 ILE 29 # SUP 2.71 Upper HB2 GLU- 18 - HN THR 96 5.50 9 0.20 1.03 + + + + * + +++ # peak 168 # SUP 6.11 Upper HN TRP 51 - HD2 PRO 52 3.93 17 0.47 1.08 +++*++ ++++++ + ++++ # peak 170 # SUP 2.73 HA ILE 48 - HN TRP 51 # SUP 0.75 Upper HN GLU- 18 - HN THR 96 5.50 17 0.63 1.69 ++++++++++*++ ++++ # peak 192 # SUP 3.84 Upper HG2 GLU- 18 - HN THR 96 4.73 12 0.29 1.74 ++++ + + + +++ +* # peak 211 # SUP 4.63 Upper HG13 ILE 19 - HN THR 96 4.63 17 0.41 0.77 ++++++*+++ ++ +++ ++ # peak 212 # SUP 4.66 HB2 LEU 17 - HN THR 96 # SUP 2.04 Upper HN ALA 42 - HG LEU 43 3.70 13 0.22 0.62 ++ ++ *+ +++ ++ ++ # peak 233 # SUP 0.81 Upper HN LEU 67 - HG LEU 74 5.19 13 0.28 1.00 +*++ + + ++ ++++ + # peak 279 # SUP 3.56 Upper HA LEU 90 - HN ALA 93 4.22 14 0.23 0.67 ++ +++ + +*+ ++++ + # peak 291 # SUP 1.62 Upper HN LYS+ 78 - HG2 LYS+ 78 4.81 6 0.10 0.45 + + + * + + # peak 303 # SUP 4.87 Upper HN PHE 21 - HN ILE 29 4.95 6 0.24 1.02 + + ++ *+ # peak 314 # SUP 2.78 HN PHE 21 - HN LEU 23 # SUP 0.57 Upper HN GLU- 75 - HB3 GLN 102 4.36 16 0.46 1.19 +++++++*++ + +++++ # peak 395 # SUP 0.75 Upper HB3 ARG+ 53 - HN LYS+ 55 4.09 17 0.26 0.58 +++*+++ ++++++ + +++ # peak 413 # SUP 1.83 Upper HN SER 69 - HN LYS+ 72 4.61 15 0.40 1.17 ++++++*++ ++ ++ ++ # peak 447 # SUP 0.57 HN LYS+ 72 - HN THR 95 # SUP 2.13 Upper HN ILE 68 - HG LEU 74 4.98 6 0.11 0.61 ++ + + *+ # peak 458 # SUP 3.31 HG13 ILE 19 - HN ILE 68 # SUP 1.75 Upper HG3 MET 97 - HN VAL 99 4.90 11 0.18 0.90 +++ + +++* + + + # peak 482 # SUP 3.98 Upper HB3 LEU 17 - HN LEU 90 3.78 14 0.29 0.94 +++ + *+ ++++ +++ + # peak 491 # SUP 0.76 Upper HB2 PHE 21 - HN ILE 29 5.10 8 0.37 1.39 + + ++ ++ *+ # peak 505 # SUP 2.47 Upper HB3 MET 97 - HN VAL 99 5.08 17 0.38 0.90 ++++++ +++*++++ +++ # peak 540 # SUP 4.47 Upper HA MET 97 - HN VAL 99 4.41 15 0.53 1.47 ++++++*++++++++ # peak 542 # SUP 3.15 HA ILE 68 - HN VAL 99 # SUP 0.49 Upper HN VAL 99 - HA ILE 100 4.65 18 0.39 0.77 +++++++++++++*++++ # peak 552 # SUP 2.69 Upper HN SER 69 - HN LYS+ 72 5.16 10 0.17 0.76 + + +*++ + ++ + # peak 669 # SUP 0.57 Upper HN LYS+ 81 - HG3 ARG+ 84 4.58 13 0.19 0.50 + + + ++ + +++*+++ # peak 707 # SUP 1.96 Upper HN THR 46 - HA1 GLY 58 4.81 20 0.79 1.66 ++++++++*+++++++++++ # peak 714 # SUP 1.20 Upper HG3 LYS+ 78 - HN LYS+ 81 3.84 20 0.40 0.79 +++++++++++++++++++* # peak 718 # SUP 3.98 Upper HN GLU- 45 - HB THR 46 4.71 6 0.10 0.40 *+ + ++ + # peak 734 # SUP 3.41 HA LYS+ 55 - HN THR 106 # SUP 0.29 Upper HN GLU- 45 - QG2 VAL 62 4.33 14 0.44 1.32 +++++ *++ + + ++++ # peak 750 # SUP 2.49 HN GLU- 45 - HG LEU 74 # SUP 1.95 Upper HN GLU- 45 - HA1 GLY 58 4.17 19 0.68 1.05 ++++++* ++++++++++++ # peak 751 # SUP 3.34 Upper HN GLU- 45 - HB3 LEU 67 4.83 11 0.17 0.55 + ++ + +++ + +* + # peak 752 # SUP 0.85 HG LEU 43 - HN GLU- 45 # SUP 1.35 HN GLU- 45 - HG LEU 74 # SUP 1.95 Upper HN THR 39 - HG LEU 43 4.47 12 0.19 0.52 ++ ++ + + +*++ ++ # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 5.00 10 0.11 0.38 ++ ++ * + ++++ # peak 808 # SUP 1.05 Upper HN VAL 87 - HB2 SER 88 4.26 11 0.20 0.70 + + ++ *++ ++ ++ # peak 871 # SUP 3.04 Upper HN SER 41 - HA ALA 42 4.76 19 0.23 0.36 +++ +++++++*++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.82 6 0.10 0.49 *+ ++ ++ # peak 942 # SUP 3.00 Upper HN ILE 48 - HB3 LEU 67 4.34 12 0.23 0.60 +++++ *+ + ++++ # peak 950 # SUP 2.60 HN ILE 48 - HG LEU 74 # SUP 2.02 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 1.80 Upper HD22 ASN 57 - HA1 GLY 58 4.62 13 0.23 0.55 ++++*+++ + ++ ++ # peak 964 # SUP 2.31 Upper HN THR 61 - HB VAL 62 4.98 15 0.71 1.30 +++++ +*+ +++ ++++ # peak 1039 # SUP 2.72 HN THR 61 - HG2 GLU- 64 # SUP 0.50 HB2 LYS+ 44 - HN THR 61 # SUP 0.10 Upper HA1 GLY 58 - HN THR 61 5.35 12 0.26 0.76 ++ ++ ++ +++ ++* # peak 1042 # SUP 1.82 HN THR 61 - HG3 GLU- 64 # SUP 1.34 Upper QD1 ILE 48 - HN THR 61 5.00 11 0.17 0.42 *+ +++ ++++ + + # peak 1044 # SUP 1.91 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.36 12 0.25 0.77 +++++ + +++ + * + # peak 1074 # SUP 1.79 QD1 ILE 19 - HN GLY 71 # SUP 0.49 HG12 ILE 19 - HN GLY 71 # SUP 0.41 Upper HN ARG+ 53 - HB3 GLU- 54 4.16 20 0.47 0.81 +++++++*++++++++++++ # peak 1099 # SUP 2.03 Upper HN LYS+ 20 - HA2 GLY 30 4.88 7 0.18 1.02 + +*+ ++ + # peak 1163 # SUP 1.29 Upper HN VAL 47 - HA ILE 48 4.99 13 0.17 0.38 ++++++ ++* + ++ + # peak 1170 # SUP 4.66 Upper HA ARG+ 22 - HN ILE 29 5.50 7 0.26 1.28 + + + *+ ++ # peak 1174 # SUP 1.18 Upper HN GLU- 45 - QG2 THR 46 4.71 8 0.10 0.40 + +++ + ++* # peak 1183 # SUP 3.88 HN GLU- 45 - HG LEU 74 # SUP 1.95 Upper HG LEU 74 - HN VAL 99 5.50 7 0.24 1.24 + ++ +*++ # peak 1191 # SUP 1.25 HG13 ILE 19 - HN VAL 99 # SUP 0.75 Upper HG3 GLU- 75 - HE21 GLN 102 5.50 6 0.06 0.32 * + + + ++ # peak 1220 # SUP 3.26 HB3 GLU- 75 - HE21 GLN 102 # SUP 2.92 Upper HG LEU 74 - HE22 GLN 102 5.50 12 0.12 0.32 + + +*+ + ++ +++ + # peak 1223 # SUP 5.16 Upper QG2 ILE 19 - HN THR 96 5.50 12 0.27 0.79 ++ +++++++ + + * # peak 1229 # SUP 3.95 Angle PSI LEU 17 116.00 146.00 7 4.54 15.12 + + + + + + * Angle PHI ILE 19 239.00 273.00 12 7.14 24.11 +* ++ + +++++ + + Angle PSI ILE 19 124.00 144.00 12 10.12 29.09 + + ++++ ++++ *+ Angle PHI LYS+ 20 204.00 242.00 13 12.38 44.57 ++ +++++ + +* + ++ Angle PSI LYS+ 20 128.00 162.00 9 7.61 35.37 ++ + + ++++* Angle PHI PHE 21 237.00 261.00 8 6.86 37.17 + * + ++ +++ Angle PSI LYS+ 32 137.00 157.00 9 5.10 16.90 + ++ +++ + * + Angle PHI ALA 33 246.00 278.00 13 6.12 18.30 + + ++ ++++ +++ * + Angle PSI ALA 33 120.00 148.00 7 3.94 9.69 + ++ *+ ++ Angle PHI ALA 42 282.00 302.00 7 3.17 10.99 * + + + + + + Angle PSI LEU 43 314.00 338.00 10 5.10 19.60 + + +++*+ +++ Angle PHI LYS+ 44 263.00 301.00 8 6.22 24.03 + + + ++ ++* Angle PSI LYS+ 44 314.00 10.00 8 6.58 26.15 *++ + + + ++ Angle PHI GLU- 45 283.00 303.00 14 17.82 42.05 *+++++ + + ++++++ Angle PSI GLU- 45 311.00 337.00 14 9.48 22.90 +++++++ +* + ++ + + Angle PHI THR 46 286.00 306.00 15 13.41 30.64 ++++++ ++++ + +*++ Angle PSI THR 46 307.00 333.00 11 7.58 23.93 +++++++ + * ++ Angle PHI VAL 47 286.00 306.00 8 5.16 24.46 + + *++ + ++ Angle PSI VAL 47 304.00 324.00 6 2.93 14.17 + * ++ + + Angle PHI ILE 48 291.00 311.00 15 9.42 23.59 ++ ++++* + + ++ ++++ Angle PHI TRP 51 251.00 281.00 6 3.29 10.61 *+ + ++ + Angle PSI TRP 51 110.00 138.00 7 3.43 13.83 + + +*++ + Angle PHI ARG+ 53 285.00 305.00 12 6.74 15.55 +++ *++ + + ++++ Angle PSI ARG+ 53 314.00 334.00 9 6.45 19.38 * +++++++ + Angle PHI GLU- 54 256.00 286.00 10 6.56 19.98 + + + + + * ++++ Angle PHI THR 61 232.00 276.00 17 14.62 27.12 +++++++ ++++++ + ++* Angle PSI THR 61 147.00 175.00 7 6.79 27.82 + + ++ *+ + Angle PHI VAL 62 289.00 309.00 15 8.70 21.11 +++ +++ + ++++*+++ Angle PSI VAL 62 316.00 336.00 7 3.56 12.15 ++*+ ++ + Angle PHI VAL 65 225.00 259.00 8 3.71 10.27 ++ +* + + ++ Angle PSI VAL 65 92.00 130.00 18 14.08 30.81 + +++++++++++*+ ++++ Angle PHI LYS+ 66 235.00 281.00 13 8.41 26.65 ++++++ + + * ++++ Angle PSI LYS+ 66 118.00 152.00 15 7.87 24.90 ++++++ +++ *++ +++ Angle PHI LEU 67 223.00 259.00 11 7.79 21.78 ++*++ + ++ +++ Angle PSI LEU 67 135.00 155.00 14 13.77 39.25 ++++++ ++ +++++ * Angle PHI ILE 68 227.00 253.00 19 20.90 40.51 +++++ +++++++++++++* Angle PHI SER 69 218.00 274.00 6 3.15 13.48 +++ ++ * Angle PSI SER 69 110.00 134.00 6 4.44 18.58 ++ + + * + Angle PHI LYS+ 72 235.00 261.00 14 6.91 13.75 +++++ ++ ++ +*+++ Angle PSI LYS+ 72 116.00 150.00 13 7.06 14.66 +++ + +*+ ++++++ Angle PHI VAL 73 244.00 278.00 11 8.06 21.22 ++ ++ + ++ + ++ * Angle PSI VAL 73 107.00 137.00 13 10.94 27.72 +++++ + ++*+ + + + Angle PHI THR 79 222.00 272.00 6 3.46 10.96 + + + *+ + Angle PSI THR 79 148.00 174.00 12 4.98 10.11 + ++++*+ + +++ + Angle PHI VAL 80 284.00 304.00 9 4.62 10.10 + + ++* + + + + Angle PSI VAL 80 313.00 333.00 13 6.12 10.80 + ++ + ++++ + * +++ Angle PHI LEU 90 254.00 298.00 7 3.55 10.61 ++ + + + * + Angle PSI GLY 92 349.00 11.00 8 5.05 12.80 +* + ++ + + + Angle PHI ALA 93 251.00 297.00 14 8.76 20.23 +++ + +++++ ++++* Angle PHI VAL 94 245.00 279.00 17 9.95 28.93 ++ ++++++++++++ +* + Angle PSI THR 95 113.00 139.00 20 19.21 42.06 ++++++++++*+++++++++ Angle PHI THR 96 246.00 294.00 10 6.86 24.55 + ++++*+ +++ Angle PSI THR 96 116.00 146.00 16 13.85 33.52 ++ ++++++++++++* + Angle PHI MET 97 248.00 292.00 7 5.57 27.95 + + + ++ + * Angle PSI MET 97 120.00 166.00 12 11.19 37.41 +++ *+ + + +++ ++ Angle PHI HIS+ 98 248.00 288.00 16 12.48 26.06 +++++++++ ++*+++ + Angle PSI HIS+ 98 121.00 149.00 19 18.11 39.30 ++++++++++ +++++*+++ Angle PHI VAL 99 242.00 268.00 14 11.03 43.47 + ++++++++++* ++ Angle PSI VAL 99 121.00 143.00 10 9.06 27.97 ++*++ ++ + ++ Angle PHI ILE 100 227.00 273.00 11 6.32 34.00 ++++ +++ + +*+ Angle PSI ILE 100 113.00 143.00 11 9.07 27.31 *++ ++ +++++ + Angle PHI ILE 101 252.00 274.00 10 8.68 29.84 ++ + ++ +++ +* Angle PSI ILE 101 107.00 131.00 10 7.88 39.29 + +++ + *++ ++ Angle PHI GLN 102 231.00 287.00 9 7.29 34.84 ++ ++* ++ + + Angle PSI GLN 102 122.00 152.00 11 8.77 20.48 ++ +*++ ++ ++ + 177 violated distance constraints. 65 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.10 +/- 1.78 A (2.88..11.34 A) Average heavy atom RMSD to mean : 4.75 +/- 1.82 A (3.39..12.19 A)