Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 58.90 117 51.5 1.63 46 36.1 0.58 44 622.9 41.24 2 60.13 125 55.1 1.52 35 29.9 0.44 42 683.1 33.78 3 60.39 124 55.2 1.47 51 38.8 0.55 30 495.4 33.80 4 61.38 109 54.3 1.25 42 36.9 0.75 41 583.5 25.77 5 62.02 117 55.2 1.32 62 41.5 0.49 46 633.9 38.68 6 62.71 115 54.6 1.59 59 41.3 0.58 40 544.5 30.32 7 65.95 127 57.5 1.61 52 39.5 0.62 38 579.4 30.57 8 69.45 111 49.9 1.45 48 38.0 0.71 41 727.2 47.42 9 69.63 114 57.2 1.79 46 34.5 0.61 43 652.4 38.47 10 69.69 124 60.2 1.58 53 39.7 0.66 38 631.9 33.33 11 72.24 118 55.4 1.91 38 35.1 0.49 38 674.0 38.15 12 72.34 118 54.1 1.66 65 49.9 0.84 41 649.5 34.22 13 72.99 123 58.7 1.74 56 39.8 0.67 46 708.5 34.63 14 73.06 110 54.1 1.52 58 42.3 0.66 46 764.1 38.75 15 74.78 118 62.2 1.65 61 39.1 0.49 41 645.3 45.39 16 75.26 114 58.8 1.55 58 41.1 0.71 46 728.9 32.58 17 76.19 108 53.2 1.75 61 46.5 0.87 46 637.4 53.25 18 76.63 117 60.8 1.60 70 45.0 0.73 42 658.6 28.63 19 77.18 127 56.9 1.49 61 41.1 0.74 48 862.7 51.97 20 77.19 120 61.7 1.43 52 41.7 0.81 42 642.7 27.51 Ave 69.41 118 56.3 1.58 54 39.9 0.65 42 656.3 36.92 +/- 6.24 6 3.2 0.15 9 4.3 0.12 4 77.7 7.53 Min 58.90 108 49.9 1.25 35 29.9 0.44 30 495.4 25.77 Max 77.19 127 62.2 1.91 70 49.9 0.87 48 862.7 53.25 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 QG2 VAL 62 - HN LEU 67 4.83 6 0.07 0.44 * ++++ + # peak 99 # SUP 0.80 HN SER 49 - QG2 VAL 62 # SUP 0.95 Upper HG2 LYS+ 78 - HN ASP- 82 4.20 7 0.09 0.34 +++ +* ++ # peak 101 # SUP 1.51 Upper HA LYS+ 72 - QG2 VAL 73 4.82 7 0.21 0.69 + + +* ++ + # peak 106 # SUP 1.94 Upper HD3 PRO 52 - QD1 LEU 74 4.62 8 0.15 0.79 ++ ++*+ ++ # peak 119 # SUP 2.66 Upper QG2 VAL 94 - HN THR 96 4.02 9 0.13 0.52 +++ * +++ + + # peak 157 # SUP 3.06 Upper HE21 GLN 16 - QB ALA 103 3.59 6 0.09 0.60 ++ ++ + * # peak 165 # SUP 2.33 HZ2 TRP 51 - QB ALA 103 # SUP 1.08 HE22 GLN 102 - QB ALA 103 # SUP 1.60 Upper QD1 LEU 43 - HN VAL 47 4.28 11 0.10 0.29 ++ ++++++ +* + # peak 166 # SUP 0.75 Upper QG2 VAL 94 - HA THR 95 4.08 6 0.12 0.77 ++* + + + # peak 170 # SUP 3.05 Upper HA VAL 73 - HN VAL 94 3.56 7 0.15 1.14 * + ++ ++ + # peak 287 # SUP 5.38 HA VAL 73 - HN VAL 105 # SUP 2.76 HA VAL 73 - HN THR 106 # SUP 1.73 Upper HA VAL 73 - HB3 GLU- 75 3.88 19 0.46 0.91 ++++++++++++++ *++++ # peak 301 # SUP 2.72 HA VAL 73 - HB3 PRO 104 # SUP 1.25 HD3 PRO 52 - HA VAL 73 # SUP 3.13 HA VAL 73 - HG2 PRO 104 # SUP 1.64 Upper HD3 PRO 52 - QG2 VAL 105 4.40 15 0.35 0.82 +++++++++++ + ++ * # peak 372 # SUP 2.65 HA VAL 73 - QG2 VAL 105 # SUP 1.69 Upper HD3 PRO 52 - QG2 VAL 105 4.29 17 0.31 0.85 +++++++++*+ + +++++ # peak 440 # SUP 2.65 QG2 VAL 105 - HA GLU- 107 # SUP 0.59 HA MET 97 - QG2 VAL 105 # SUP 0.55 Upper HA VAL 73 - HA VAL 94 3.51 14 0.39 1.28 ++++ + *++ +++++ + # peak 526 # SUP 3.08 HD3 PRO 52 - HA THR 106 # SUP 1.54 HA VAL 73 - HA THR 106 # SUP 1.14 Upper HD3 PRO 52 - QB ALA 103 3.61 7 0.15 0.73 + + ++ ++ * # peak 587 # SUP 5.71 HA PRO 52 - QB ALA 103 # SUP 1.61 Upper HD3 PRO 52 - QB ALA 103 3.45 10 0.20 0.73 ++++ ++ + ++ * # peak 719 # SUP 5.71 HA LEU 17 - QB ALA 103 # SUP 1.39 Upper HD3 PRO 52 - QG2 ILE 101 4.43 9 0.30 1.69 ++ + +* + + + + # peak 760 # SUP 3.70 Upper HB VAL 99 - QG2 ILE 100 3.61 16 0.33 1.49 +++++++ ++* ++++++ # peak 781 # SUP 0.94 Upper HG2 LYS+ 66 - HG LEU 74 3.70 11 0.27 1.40 + +++* +++ + ++ # peak 792 # SUP 4.87 QG2 THR 61 - HG2 LYS+ 66 # SUP 1.76 Upper HB3 ASP- 28 - QG2 ILE 29 4.54 14 0.22 0.70 +++ +*+ + +++++ + + # peak 865 # SUP 3.66 HB3 ASP- 28 - HG12 ILE 29 # SUP 4.90 Upper HD3 PRO 52 - HA ARG+ 53 3.79 20 0.90 1.41 +++++++++++*++++++++ # peak 938 # SUP 4.85 HA ARG+ 53 - HB3 GLU- 54 # SUP 1.91 Upper QG2 ILE 48 - HA TRP 51 4.27 8 0.22 1.21 + + +++ + + * # peak 952 # SUP 0.75 QG2 ILE 48 - HD3 PRO 52 # SUP 2.14 Upper QG2 ILE 48 - QB ALA 70 4.28 13 0.25 0.71 + ++ ++ +++++ +*+ # peak 955 # SUP 1.96 QG2 ILE 48 - HB3 LEU 67 # SUP 1.90 QG2 ILE 48 - HG3 PRO 52 # SUP 0.92 QG2 ILE 48 - HG LEU 74 # SUP 0.75 Upper QG1 VAL 13 - HE21 GLN 16 4.78 9 0.26 0.90 + + + +++* ++ # peak 977 # SUP 1.91 QG1 VAL 13 - HE3 TRP 51 # SUP 1.09 Upper HA SER 85 - HB2 PRO 86 3.74 20 0.71 0.86 +++*++++++++++++++++ # peak 991 # SUP 3.14 HA SER 85 - HB3 PRO 86 # SUP 4.42 HA GLU- 56 - HA1 GLY 58 # SUP 1.93 Upper QG1 VAL 13 - HB2 GLN 16 4.59 7 0.15 0.66 + + * + + ++ # peak 995 # SUP 1.99 QG1 VAL 13 - HB3 GLU- 50 # SUP 0.59 Upper QG2 VAL 73 - HA GLU- 75 4.18 9 0.19 0.57 + + + + + *+++ # peak 997 # SUP 1.87 QG2 VAL 73 - HA ARG+ 84 # SUP 0.59 HG LEU 74 - HA GLU- 75 # SUP 3.66 HA SER 85 - QG2 VAL 87 # SUP 1.89 Upper HE21 GLN 16 - HA GLU- 18 4.65 15 0.28 0.74 ++++ ++++++++ + *+ # peak 1009 # SUP 1.32 HA GLU- 18 - QE PHE 34 # SUP 0.79 HA GLU- 18 - HZ PHE 34 # SUP 0.72 Upper HA VAL 73 - HA GLU- 75 3.41 20 0.85 0.92 +*++++++++++++++++++ # peak 1014 # SUP 2.80 HA SER 85 - HA PRO 86 # SUP 1.92 HA GLU- 18 - HD3 PRO 52 # SUP 3.38 Upper HB2 PRO 59 - HA LYS+ 60 3.77 14 0.17 0.44 + ++++ + + *+ +++++ # peak 1101 # SUP 2.60 HB3 PRO 59 - HA LYS+ 60 # SUP 2.49 Upper HN LEU 17 - QD1 ILE 19 4.94 12 0.19 0.58 ++*+++ ++ +++ + # peak 1106 # SUP 2.70 QD1 ILE 19 - HN PHE 21 # SUP 2.20 Upper HD3 PRO 52 - QD1 ILE 68 4.82 13 0.33 1.08 + + ++++++*+ + ++ # peak 1113 # SUP 5.66 Upper QD1 ILE 48 - HD3 PRO 52 4.50 17 0.37 0.82 *+ ++++ +++++++++++ # peak 1132 # SUP 2.05 Upper QD1 ILE 48 - QB ALA 70 3.54 11 0.21 1.04 ++++ ++ +* +++ # peak 1153 # SUP 2.94 QD1 ILE 48 - HB3 LEU 67 # SUP 2.16 Upper HN GLU- 10 - HA ALA 11 4.15 20 0.70 0.80 +++++++++++++++++++* # peak 1231 # SUP 1.87 Upper HZ3 TRP 51 - QD1 ILE 101 4.95 13 0.40 0.98 ++ +*++ +++ + +++ # peak 1261 # SUP 1.50 Upper QD1 ILE 101 - HA GLN 102 4.20 10 0.26 0.77 + +++ + ++ + +* # peak 1262 # SUP 2.66 HA HIS+ 98 - QD1 ILE 101 # SUP 1.41 Upper HD3 PRO 52 - QD1 ILE 101 4.55 10 0.21 0.80 ++ + +* +++ + + # peak 1268 # SUP 5.53 HA GLU- 54 - QD1 ILE 101 # SUP 1.61 Upper QG1 VAL 99 - QD1 ILE 101 3.86 9 0.14 0.54 + + +*++ + ++ # peak 1274 # SUP 1.35 HG13 ILE 100 - QD1 ILE 101 # SUP 1.55 Upper HD3 PRO 52 - HD3 PRO 104 3.14 18 0.57 1.17 ++++++++*+ +++++++ + # peak 1325 # SUP 4.92 Upper HB3 LEU 67 - HG LEU 74 4.28 12 0.45 1.41 + + + + +++ ++*++ # peak 1365 # SUP 7.41 HB3 LEU 67 - HB ILE 68 # SUP 2.42 Upper HB2 LEU 17 - HD3 PRO 52 3.69 12 0.29 1.19 + ++ * ++++++ + + # peak 1396 # SUP 5.64 Upper HN LEU 17 - HB ILE 19 4.71 7 0.15 0.64 + ++ +++ * # peak 1513 # SUP 1.69 HN LEU 17 - HD3 PRO 52 # SUP 5.47 Upper HD3 PRO 52 - HN ILE 68 4.54 18 1.15 1.91 +++++ ++++*+ +++++++ # peak 1674 # SUP 6.09 HD3 PRO 52 - HN GLN 102 # SUP 3.28 Upper HD3 PRO 52 - HB ILE 68 4.27 17 0.47 1.25 ++++ +++++++++ * +++ # peak 1694 # SUP 7.78 Upper HD3 PRO 52 - HG LEU 74 3.94 7 0.14 0.56 + *+++ + + # peak 1698 # SUP 6.00 HD3 PRO 52 - HB3 LEU 67 # SUP 4.82 HD3 PRO 52 - HG3 LYS+ 55 # SUP 2.44 Upper HD3 PRO 52 - QG2 ILE 101 3.87 9 0.16 0.74 + + + *+ + + + + # peak 1711 # SUP 3.70 QG2 ILE 48 - HD3 PRO 52 # SUP 2.14 HD3 PRO 52 - HG LEU 67 # SUP 4.79 HD3 PRO 52 - QG2 VAL 94 # SUP 0.84 Upper HD3 PRO 52 - HG LEU 74 3.99 8 0.16 0.66 + ++++ +*+ # peak 1749 # SUP 6.00 HD3 PRO 52 - HB ILE 101 # SUP 2.22 Upper HD3 PRO 52 - HN VAL 105 4.92 13 0.22 0.66 + +++++ + ++ ++* + # peak 1765 # SUP 3.28 HD3 PRO 52 - HN LEU 67 # SUP 4.33 HN SER 49 - HD3 PRO 52 # SUP 2.67 Upper HG13 ILE 48 - HD3 PRO 52 4.82 13 0.35 1.60 ++++ +++++ + + *+ # peak 1807 # SUP 1.98 Upper HD3 PRO 52 - QD1 ILE 101 4.78 8 0.11 0.62 * + + ++++ + # peak 1891 # SUP 5.53 QD1 LEU 23 - HD3 PRO 52 # SUP 3.88 Upper HB3 LYS+ 72 - HN VAL 94 4.19 20 0.58 1.16 ++++++*+++++++++++++ # peak 1924 # SUP 3.81 HD3 PRO 52 - HN VAL 105 # SUP 3.28 HD3 PRO 52 - HN LEU 67 # SUP 4.33 Upper QD1 LEU 17 - HD3 PRO 52 3.52 6 0.12 0.65 + + + +*+ # peak 2117 # SUP 7.38 HD3 PRO 52 - HG LEU 74 # SUP 6.00 HD3 PRO 52 - HG12 ILE 68 # SUP 5.46 Upper HD3 PRO 52 - HN VAL 105 4.85 16 0.59 1.19 ++++++++++++ ++* + # peak 2138 # SUP 3.28 Upper HD3 PRO 52 - HN SER 69 4.36 11 0.24 0.64 + +* ++ ++ + + + + # peak 2155 # SUP 3.94 Upper HN GLN 16 - HD3 PRO 52 4.25 18 0.91 1.54 +++ ++++++*+++ +++++ # peak 2173 # SUP 5.37 HN GLN 16 - HB3 GLN 102 # SUP 0.12 Upper HD3 PRO 52 - HN GLU- 54 4.78 12 0.49 1.27 ++ + + *+++++++ # peak 2244 # SUP 4.02 Upper HD3 PRO 52 - HG LEU 74 4.10 8 0.13 0.57 + ++++ +*+ # peak 2265 # SUP 6.00 Upper HD3 PRO 52 - HG13 ILE 68 4.61 11 0.24 1.24 + ++ + + ++ + ++* # peak 2466 # SUP 5.81 HB3 LEU 17 - HG13 ILE 68 # SUP 2.65 HD3 PRO 52 - HG12 ILE 68 # SUP 5.46 HB2 LEU 67 - HG13 ILE 68 # SUP 2.20 HB2 LEU 67 - HG12 ILE 68 # SUP 1.90 HB3 LEU 17 - HG12 ILE 68 # SUP 1.28 Upper HB3 GLU- 18 - HG12 ILE 19 3.98 11 0.20 0.62 + + +++++ ++ *+ # peak 2495 # SUP 0.71 HB2 GLU- 18 - HG12 ILE 19 # SUP 1.36 Upper HG13 ILE 68 - HG LEU 74 3.75 9 0.15 0.67 ++* ++ + + + + # peak 2497 # SUP 3.52 HG12 ILE 68 - HG LEU 74 # SUP 3.74 QD1 LEU 67 - HG LEU 74 # SUP 5.11 Upper QG2 VAL 94 - HB THR 96 4.01 9 0.07 0.26 + + ++ * + + ++ # peak 2501 # SUP 1.57 HB THR 96 - QG2 ILE 101 # SUP 0.02 Upper HB THR 96 - HA MET 97 4.97 19 0.37 0.76 ++++++++++++++*++ ++ # peak 2508 # SUP 0.75 Upper QD2 LEU 67 - HG LEU 74 3.77 10 0.14 0.46 + + ++ ++ + * + + # peak 2526 # SUP 6.39 QD2 LEU 67 - HB ILE 68 # SUP 3.14 Upper QD2 LEU 67 - QD1 LEU 74 4.87 6 0.10 0.79 + ++* + + # peak 2531 # SUP 2.83 Upper HG3 ARG+ 84 - HA SER 85 4.62 12 0.36 0.90 ++++ + +++ *+++ # peak 2535 # SUP 1.04 Upper HD3 PRO 52 - HG3 PRO 104 3.71 8 0.16 0.62 * + + + + +++ # peak 2538 # SUP 4.92 Upper HD3 PRO 52 - HG3 ARG+ 53 4.35 9 0.25 1.79 ++ ++ +* + + + # peak 2547 # SUP 4.13 Upper HD3 PRO 52 - HG12 ILE 101 4.36 12 0.34 1.53 +++ +++ +* +++ + # peak 2557 # SUP 2.35 HG3 ARG+ 53 - HG12 ILE 101 # SUP 2.70 Upper HG2 LYS+ 66 - HG LEU 74 3.34 16 0.36 0.84 +++++*++++++ + + ++ # peak 2571 # SUP 4.87 HD3 PRO 52 - HG LEU 74 # SUP 6.00 HD3 LYS+ 66 - HG LEU 74 # SUP 5.11 HB2 GLU- 18 - HG LEU 74 # SUP 1.21 Upper HG3 PRO 52 - HG3 ARG+ 53 3.94 15 0.72 1.63 *+ ++++ + + ++++++ + # peak 2574 # SUP 1.31 HG3 ARG+ 53 - HG LEU 74 # SUP 1.40 Upper HG LEU 17 - HG LEU 74 3.68 12 0.44 1.28 +*+ + + ++++ + ++ # peak 2630 # SUP 5.67 Upper HE22 GLN 16 - QD2 LEU 74 4.43 7 0.14 0.72 * + ++ + ++ # peak 2670 # SUP 1.80 Upper HD3 PRO 52 - QD2 LEU 74 4.05 7 0.13 0.62 * + + ++ + + # peak 2673 # SUP 2.72 HB2 SER 69 - QD2 LEU 74 # SUP 2.97 Upper QD1 LEU 17 - HD3 PRO 52 4.07 10 0.26 1.05 + +++ +*+ + ++ # peak 2698 # SUP 7.38 Upper QD2 LEU 17 - HD3 PRO 52 4.04 9 0.33 1.21 ++++ *++ + + # peak 2702 # SUP 6.90 HB2 GLN 16 - QD2 LEU 17 # SUP 3.02 Upper QD2 LEU 23 - HN ILE 29 4.67 15 0.40 1.75 +++ + ++ ++++ + *+++ # peak 2865 # SUP 1.63 Upper HA ASN 15 - QD2 LEU 23 4.91 9 0.23 0.75 + ++ ++ +++* # peak 2866 # SUP 2.21 QD2 LEU 23 - HD3 PRO 52 # SUP 3.17 Upper QG1 VAL 99 - QG2 ILE 101 3.72 6 0.23 1.74 + + *+ + + # peak 3020 # SUP 1.63 Upper QG1 VAL 99 - QD1 ILE 101 3.80 10 0.27 0.77 + ++ +*++ + ++ # peak 3024 # SUP 1.35 Upper HA PHE 21 - QG2 ILE 29 4.71 10 0.15 0.38 +++ ++ ++++ * # peak 3121 # SUP 2.24 HA PHE 21 - HG12 ILE 29 # SUP 1.14 Upper HG3 ARG+ 53 - QG2 ILE 101 3.80 6 0.18 0.73 + * + + ++ # peak 3304 # SUP 2.57 HD3 PRO 52 - QG2 ILE 101 # SUP 3.70 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 6 0.12 0.68 * + + + ++ # peak 3328 # SUP 2.64 Upper HG13 ILE 48 - HB3 LEU 67 4.10 13 0.29 0.75 +++++ + * + + ++++ # peak 3346 # SUP 1.65 HG12 ILE 48 - HB3 LEU 67 # SUP 1.61 HG12 ILE 48 - QB ALA 70 # SUP 1.42 HG13 ILE 48 - QB ALA 70 # SUP 1.82 HG13 ILE 48 - HG LEU 74 # SUP 0.75 HG12 ILE 48 - HG LEU 74 # SUP 0.75 Upper QD1 LEU 23 - QG2 ILE 29 3.77 9 0.22 1.32 ++ *++ + +++ # peak 3371 # SUP 0.83 QD1 LEU 17 - QD1 LEU 23 # SUP 1.02 QD1 LEU 23 - HG12 ILE 29 # SUP 0.17 Upper HG2 GLN 16 - QD1 LEU 23 4.42 8 0.17 0.62 + +++ + ++ * # peak 3374 # SUP 2.92 HG3 GLN 16 - QD1 LEU 23 # SUP 2.87 QD1 LEU 23 - HD3 PRO 52 # SUP 3.88 Upper HA ASN 15 - QD1 LEU 23 4.34 11 0.21 0.60 ++ ++ +*++++ + # peak 3376 # SUP 2.39 QD1 LEU 23 - HD3 PRO 52 # SUP 3.88 Upper QD2 LEU 23 - HD3 PRO 52 5.17 6 0.10 0.74 + + +++* # peak 3398 # SUP 3.17 QD2 LEU 23 - HA2 GLY 26 # SUP 0.64 QD2 LEU 23 - HA1 GLY 26 # SUP 0.47 Upper QD2 LEU 23 - HZ2 TRP 51 5.20 6 0.13 0.75 +++ + * + # peak 3399 # SUP 3.25 HE21 GLN 16 - QD2 LEU 23 # SUP 2.75 Upper HD3 PRO 52 - HB3 SER 69 5.27 6 0.11 0.69 *+ + + + + # peak 3409 # SUP 3.32 HB3 PRO 52 - HB3 SER 69 # SUP 0.75 Upper HD3 PRO 52 - HB3 SER 69 5.44 12 0.26 1.01 +++++ + ++ + * + + # peak 3410 # SUP 3.32 Upper HD3 PRO 52 - QD2 LEU 67 5.37 6 0.11 0.68 ++ + * + + # peak 3482 # SUP 4.79 QD2 LEU 67 - HB3 SER 69 # SUP 0.48 Upper HE21 GLN 16 - QD2 LEU 67 5.34 8 0.17 0.61 +++ * + + + + # peak 3484 # SUP 4.55 Upper HD3 PRO 52 - HN ALA 103 5.14 11 0.30 0.87 + + + +*+ + +++ + # peak 3505 # SUP 3.07 HN GLU- 50 - HD3 PRO 52 # SUP 2.72 Upper QG2 VAL 94 - HB THR 96 4.02 11 0.12 0.33 + +++++ * + + ++ # peak 3564 # SUP 1.57 Upper HN GLN 16 - HD3 PRO 52 5.18 13 0.39 1.31 ++ + ++* +++++++ # peak 3577 # SUP 5.37 HD3 PRO 52 - HN THR 106 # SUP 2.70 Upper HD3 PRO 52 - HG LEU 74 4.03 7 0.11 0.47 + *+++ + + # peak 3597 # SUP 6.00 HD3 PRO 52 - HB3 LEU 67 # SUP 4.82 Upper HN GLU- 18 - HD3 PRO 52 5.39 18 0.79 1.59 +++++* ++++++ ++++++ # peak 3630 # SUP 3.58 HD3 PRO 52 - HN LEU 74 # SUP 3.42 Upper HD3 PRO 52 - QG2 VAL 94 5.50 12 0.36 1.31 ++++++ ++ ++ +* # peak 3641 # SUP 0.84 HD3 PRO 52 - HG LEU 67 # SUP 4.79 Upper HE22 GLN 16 - HB ILE 68 5.18 10 0.28 1.08 ++ + + + + + +* + # peak 3695 # SUP 4.13 Upper HD3 PRO 52 - HD2 PRO 104 2.40 18 0.80 1.41 +++++++*+++ ++ +++++ # peak 3765 # SUP 4.92 Upper HA ILE 68 - QB ALA 70 5.50 7 0.21 0.96 + + +* + + + # peak 3811 # SUP 1.12 Upper QG1 VAL 94 - HB THR 95 4.40 13 0.43 1.24 + * ++++++ ++ +++ # peak 3850 # SUP 1.73 HD3 PRO 52 - QG1 VAL 94 # SUP 0.84 Upper HB3 LYS+ 72 - QG2 VAL 94 3.76 16 0.45 0.99 +++++++*++ ++ ++++ # peak 3852 # SUP 4.38 QG2 VAL 94 - HB2 PRO 104 # SUP 1.31 Upper HG LEU 74 - QG2 VAL 94 3.92 16 0.45 1.24 ++ + +++++++*+++++ # peak 3853 # SUP 4.11 QB ALA 91 - QG2 VAL 94 # SUP 0.98 Upper QG2 VAL 94 - HG3 PRO 104 4.31 13 0.36 1.09 + ++++++++ + ++ * # peak 3854 # SUP 1.20 QG2 VAL 94 - HB VAL 105 # SUP 0.94 HD3 PRO 52 - QG2 VAL 94 # SUP 0.84 HB3 GLU- 75 - QG2 VAL 94 # SUP 1.05 Upper HD22 ASN 15 - QB ALA 103 4.99 7 0.16 0.63 + + + * + + + # peak 3878 # SUP 1.09 QD PHE 21 - QB ALA 103 # SUP 0.75 HZ PHE 21 - QB ALA 103 # SUP 1.06 Upper QD PHE 21 - HB3 ARG+ 22 5.01 6 0.12 0.67 + + ++ + * # peak 302 # SUP 1.92 Upper QE PHE 21 - QG2 ILE 29 4.89 8 0.12 0.75 * + ++ + ++ + # peak 322 # SUP 2.14 QE PHE 21 - HG12 ILE 29 # SUP 1.11 Upper HG3 LYS+ 20 - HZ PHE 34 4.50 14 0.19 0.48 ++++ ++ ++ ++ *+ ++ # peak 333 # SUP 1.51 Upper HE21 GLN 16 - HA ILE 68 5.42 8 0.14 0.56 + + + + *+ ++ # peak 544 # SUP 2.36 Upper HA TYR 83 - QE TYR 83 5.50 10 0.09 0.24 + + + + ++ *+++ # peak 547 # SUP 1.57 Upper HG LEU 23 - HH2 TRP 51 5.18 7 0.20 1.43 + +++ + *+ # peak 557 # SUP 1.35 HH2 TRP 51 - HG12 ILE 101 # SUP 1.17 HH2 TRP 51 - HD3 PRO 52 # SUP 4.05 HH2 TRP 51 - HB ILE 100 # SUP 0.31 Upper QG2 ILE 19 - QD PHE 34 5.50 11 0.21 0.58 ++ ++ ++ *++ ++ # peak 563 # SUP 2.11 Upper QE PHE 21 - QB ALA 103 5.36 9 0.30 0.92 + + ++++ + + * # peak 570 # SUP 0.63 HG3 LYS+ 20 - QE PHE 21 # SUP 1.18 Upper HA ILE 68 - HN ALA 70 4.76 20 0.55 0.79 ++++++++++++*+++++++ # peak 3 # SUP 2.31 Upper HN LEU 23 - HD3 PRO 52 4.79 15 0.49 1.27 +++++++ + +++*+++ # peak 21 # SUP 1.49 HN LEU 23 - HB3 GLU- 50 # SUP 0.02 HB2 GLN 16 - HN LEU 23 # SUP 0.02 HN LEU 23 - HB ILE 48 # SUP 0.02 Upper HN LYS+ 66 - HG3 LYS+ 66 3.93 8 0.12 0.49 ++ + * + + ++ # peak 24 # SUP 3.74 Upper HN ALA 103 - HA PRO 104 4.21 12 0.23 0.87 + + +++++++ * + + # peak 46 # SUP 1.22 HD3 PRO 52 - HN ALA 103 # SUP 3.07 HA PRO 52 - HN ALA 103 # SUP 1.74 Upper HD3 PRO 52 - HN ALA 103 4.97 12 0.53 1.62 +++ +++ ++ +*++ # peak 61 # SUP 3.07 HA ASN 15 - HN ALA 103 # SUP 0.64 Upper HA VAL 73 - HN THR 95 4.42 19 0.62 1.35 +++++++++++++++*+++ # peak 97 # SUP 4.89 Upper HB VAL 73 - HN THR 95 4.72 11 0.21 0.58 ++ ++ + +*+ +++ # peak 98 # SUP 2.18 HB3 LYS+ 72 - HN THR 95 # SUP 2.85 HN THR 95 - HB2 PRO 104 # SUP 0.86 Upper QG2 ILE 19 - HN LYS+ 20 3.95 9 0.19 0.57 + + * + + + + ++ # peak 125 # SUP 4.06 Upper HN LYS+ 20 - HG2 LYS+ 20 4.59 6 0.09 0.61 + * + + + + # peak 129 # SUP 4.37 Upper HA ASN 15 - HN LEU 17 3.97 8 0.20 0.72 ++ + + ++ * + # peak 161 # SUP 2.02 HN LEU 17 - HD3 PRO 52 # SUP 5.47 Upper HN TRP 51 - HD3 PRO 52 3.64 19 0.50 0.70 ++ +++++++++++*+++++ # peak 170 # SUP 5.72 HN TRP 51 - HD2 PRO 52 # SUP 3.06 Upper HN GLU- 50 - HN TRP 51 3.86 12 0.22 0.51 + ++ +++++ + ++* # peak 172 # SUP 5.65 Upper HB2 GLN 16 - HN LEU 17 3.82 8 0.14 0.51 + ++ *+ + + + # peak 208 # SUP 5.02 HN LEU 17 - HD3 PRO 52 # SUP 5.47 Upper HN LEU 17 - HG LEU 74 4.60 14 0.33 1.05 +++ ++*+ + ++++ + + # peak 213 # SUP 3.62 HN LEU 17 - HG13 ILE 68 # SUP 1.85 HN LEU 17 - QD1 LEU 67 # SUP 1.08 Upper HN GLU- 56 - HA1 GLY 58 4.41 7 0.10 0.43 * + ++ + + + # peak 228 # SUP 0.60 Upper HA GLN 16 - HN GLU- 18 4.87 20 0.52 1.02 +++++++++++++++*++++ # peak 246 # SUP 2.87 HN GLU- 18 - HD3 PRO 52 # SUP 3.58 Upper HE22 GLN 16 - HN GLU- 18 5.50 12 0.39 1.24 + ++ * + + ++++++ # peak 248 # SUP 4.57 Upper HN LEU 67 - HG LEU 74 5.17 10 0.27 0.99 + + + + *+++++ # peak 279 # SUP 5.10 Upper HD3 PRO 52 - HN LEU 67 5.38 12 0.22 0.89 ++++ + ++ +* +++ # peak 281 # SUP 4.33 HB VAL 62 - HN LEU 67 # SUP 0.84 HN LEU 67 - HB3 GLU- 75 # SUP 0.29 Upper HN LYS+ 78 - QE TYR 83 4.85 7 0.12 0.89 *+ ++ + ++ # peak 304 # SUP 1.18 HE21 GLN 16 - HZ3 TRP 51 # SUP 1.75 Upper HN PHE 21 - HA2 GLY 30 3.91 13 0.36 1.15 + ++++++ +*+++ + # peak 312 # SUP 1.35 HN PHE 21 - HA PRO 31 # SUP 1.64 Upper HG LEU 17 - HN GLU- 75 4.37 16 0.52 1.55 +++++ + + ++ ++*++++ # peak 392 # SUP 0.75 HD3 PRO 52 - HN GLU- 75 # SUP 1.93 HN GLU- 75 - QG2 VAL 80 # SUP 0.02 Upper HG LEU 74 - HN GLU- 75 5.15 9 0.14 0.61 + ++ +++ + + * # peak 394 # SUP 3.50 Upper HE22 GLN 16 - HN SER 69 4.36 9 0.17 0.54 + +* + + ++ ++ # peak 447 # SUP 1.31 HN LYS+ 72 - HN THR 95 # SUP 2.17 HN SER 69 - HN LYS+ 72 # SUP 0.24 Upper HB2 LEU 67 - HN ILE 68 4.12 7 0.08 0.39 * + ++ + + + # peak 457 # SUP 3.83 HD3 PRO 52 - HN ILE 68 # SUP 6.09 Upper HN ILE 68 - HG LEU 74 4.46 6 0.12 1.01 + + + + * + # peak 458 # SUP 4.26 Upper HN ILE 68 - HN ALA 70 4.69 14 0.36 1.35 + + *++ + ++++++ ++ # peak 460 # SUP 0.99 Upper HB2 PHE 21 - HN ILE 29 4.81 12 0.35 1.25 + ++ + +++*++++ # peak 505 # SUP 1.25 Upper QB ALA 91 - HN VAL 94 3.98 20 0.77 1.24 ++++++++++*+++++++++ # peak 506 # SUP 1.03 HG LEU 74 - HN VAL 94 # SUP 2.11 Upper QB ALA 91 - HN VAL 94 4.26 15 0.32 0.86 ++++++ ++++ + +++* # peak 517 # SUP 1.03 HG LEU 74 - HN VAL 94 # SUP 2.11 HG LEU 74 - HN VAL 105 # SUP 0.85 Upper HD3 PRO 52 - HN VAL 105 5.50 8 0.13 0.53 + + + ++ ++* # peak 523 # SUP 3.28 HD3 PRO 52 - HN VAL 94 # SUP 1.59 Upper HA VAL 73 - HN VAL 94 3.11 11 0.32 1.13 *+ + ++ +++ +++ # peak 555 # SUP 5.38 HA VAL 73 - HN VAL 105 # SUP 2.76 HD3 PRO 52 - HN VAL 105 # SUP 3.28 Upper HN HIS+ 14 - HB3 ASN 15 5.00 6 0.07 0.32 + + + * + + # peak 636 # SUP 2.94 Upper HN HIS+ 14 - HA ASN 15 4.33 9 0.13 0.45 *+ ++ + +++ + # peak 642 # SUP 2.83 Upper HE22 GLN 16 - HN SER 69 4.68 6 0.10 0.70 + ++ + * + # peak 669 # SUP 1.31 HN SER 69 - HN LYS+ 72 # SUP 0.24 Upper HN LYS+ 81 - HG3 ARG+ 84 4.16 6 0.07 0.31 + + + *+ + # peak 707 # SUP 1.95 Upper HN LYS+ 81 - HG3 ARG+ 84 3.48 20 0.38 0.66 +*++++++++++++++++++ # peak 718 # SUP 1.95 HG3 LYS+ 78 - HN LYS+ 81 # SUP 1.96 Upper HN GLU- 45 - HB THR 46 4.28 6 0.09 0.35 + +* + + + # peak 734 # SUP 2.33 HA VAL 73 - HN THR 106 # SUP 1.73 HD3 PRO 52 - HN THR 106 # SUP 2.70 Upper HE21 GLN 16 - HG LEU 67 3.78 14 0.36 1.36 +++ +++++ + ++ *++ # peak 742 # SUP 4.23 HE21 GLN 16 - QD1 ILE 68 # SUP 4.04 HE21 GLN 16 - QG2 ILE 101 # SUP 0.25 HE21 GLN 16 - QD1 ILE 19 # SUP 1.20 Upper HG LEU 43 - HN GLU- 45 4.39 15 0.17 0.34 +++ + +++++++ +* + + # peak 752 # SUP 2.16 Upper HA2 GLY 26 - HN ASP- 28 3.44 14 0.29 1.07 +++++++ ++++ + * + # peak 824 # SUP 1.54 HA1 GLY 26 - HN ASP- 28 # SUP 2.28 Upper HN SER 41 - HA ALA 42 4.43 20 0.43 0.49 ++++++++*+++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.55 12 0.18 0.48 + + + *++++ + ++ + # peak 942 # SUP 2.23 Upper HE21 GLN 16 - HG LEU 74 3.94 13 0.28 1.12 + + +++ ++++++* + # peak 950 # SUP 4.74 HE21 GLN 16 - HB3 LEU 67 # SUP 2.93 HN ILE 48 - QB ALA 70 # SUP 2.19 HN ILE 48 - HB3 LEU 67 # SUP 2.01 Upper HN SER 77 - HB3 LYS+ 78 4.97 6 0.14 0.70 + * + + + + # peak 1003 # SUP 2.24 Upper HD3 PRO 52 - HE ARG+ 53 4.64 7 0.17 0.86 +++ + +*+ # peak 1005 # SUP 3.98 HB3 PRO 52 - HE ARG+ 53 # SUP 0.76 HE ARG+ 53 - HG3 GLU- 54 # SUP 0.58 HD3 PRO 52 - HE22 GLN 102 # SUP 2.46 Upper HN GLY 26 - HN SER 27 4.21 7 0.14 0.46 + + + ++ + * # peak 1031 # SUP 2.61 Upper HB2 PRO 59 - HN THR 61 4.17 14 0.15 0.42 ++ +*+ +++ + +++++ # peak 1037 # SUP 2.34 HB3 PRO 59 - HN THR 61 # SUP 2.41 HN THR 61 - HB2 LYS+ 66 # SUP 0.75 Upper HN THR 61 - HB VAL 62 4.61 9 0.22 1.15 ++++* + + + + # peak 1039 # SUP 2.24 HN THR 61 - HG2 GLU- 64 # SUP 0.02 Upper HN GLY 71 - QG2 VAL 94 4.09 9 0.19 0.71 + ++ + + * + ++ # peak 1074 # SUP 1.77 Upper HE1 TRP 51 - HD3 PRO 52 5.11 6 0.20 1.50 + ++ + * + # peak 1114 # SUP 3.66 Upper HE1 TRP 51 - HD3 PRO 52 4.45 6 0.09 0.43 + + + + *+ # peak 1116 # SUP 3.66 HE1 TRP 51 - HB3 GLU- 54 # SUP 0.77 Upper HE1 TRP 51 - HG3 LYS+ 55 5.20 10 0.31 1.29 ++ + ++ + + ++* # peak 1118 # SUP 1.71 HE1 TRP 51 - HG LEU 74 # SUP 1.04 Upper HN PHE 21 - HB ILE 29 4.71 8 0.22 1.00 + + +++ ++ * # peak 1144 # SUP 2.51 Upper HN LEU 17 - QG2 ILE 19 5.07 11 0.62 1.71 ++ + + + * + ++ ++ # peak 1158 # SUP 1.65 Upper QG2 THR 61 - HN LYS+ 66 5.08 7 0.18 0.87 + ++ + + *+ # peak 1174 # SUP 1.65 HN LYS+ 66 - HG LEU 74 # SUP 2.66 Upper QD2 LEU 17 - HN TRP 51 5.07 7 0.14 0.71 ++ * ++ ++ # peak 1181 # SUP 2.71 QG1 VAL 13 - HN TRP 51 # SUP 1.22 HN TRP 51 - QG1 VAL 94 # SUP 0.75 HN TRP 51 - HB ILE 101 # SUP 1.21 HN TRP 51 - QD2 LEU 67 # SUP 0.75 Upper HG2 PRO 31 - HN PHE 34 5.24 20 0.82 1.25 ++++++++++++++*+++++ # peak 1191 # SUP 0.73 Angle PHI GLU- 10 253.00 283.00 19 5.78 8.01 ++++++++++++++ ++++* Angle PHI LEU 17 229.00 273.00 10 6.67 21.78 + ++ ++ +*+ + + Angle PSI LEU 17 116.00 146.00 9 5.77 21.81 + + +++ ++ *+ Angle PHI ILE 19 239.00 273.00 11 7.74 32.58 +++ + +++ + * ++ Angle PSI ILE 19 124.00 144.00 18 14.78 37.28 *+++ +++++++++++ +++ Angle PHI LYS+ 20 204.00 242.00 19 19.84 45.70 ++++ ++*++++++++++++ Angle PSI LYS+ 20 128.00 162.00 16 15.39 41.74 ++++++ *++++ ++++ + Angle PHI PHE 21 237.00 261.00 18 16.85 53.25 ++++++ ++++++ ++*+++ Angle PSI PHE 21 106.00 132.00 20 16.26 30.57 ++++++*+++++++++++++ Angle PHI ARG+ 22 225.00 267.00 14 12.63 25.77 +++ + +++ ++ + +++* Angle PSI ARG+ 22 107.00 141.00 11 7.70 20.19 ++ + ++ +* ++ ++ Angle PHI ASP- 28 210.00 256.00 11 5.83 12.56 +++ + +* +++ ++ Angle PSI PRO 31 128.00 150.00 20 20.23 31.62 +++++++++++++++*++++ Angle PHI LYS+ 32 205.00 253.00 20 19.09 37.91 ++++++++++*+++++++++ Angle PSI LYS+ 32 137.00 157.00 16 9.95 19.59 ++++ +++++*+ +++++ Angle PHI ALA 33 246.00 278.00 20 17.76 26.17 ++++++++++++++++*+++ Angle PSI ALA 33 120.00 148.00 14 9.39 22.35 +++ +++ ++++ +*++ Angle PHI PHE 34 222.00 260.00 9 4.81 14.84 +++++ +*++ Angle PSI SER 41 309.00 329.00 9 6.15 33.81 + +++ ++ + *+ Angle PSI ILE 48 308.00 328.00 6 3.60 13.46 * ++ + + + Angle PHI TRP 51 251.00 281.00 8 6.15 27.51 + + + + + ++* Angle PSI TRP 51 110.00 138.00 10 9.11 33.78 *+++ ++++ + + Angle PHI ARG+ 53 285.00 305.00 11 6.74 17.00 ++*+ +++++ + + Angle PSI ARG+ 53 314.00 334.00 16 11.53 38.47 + ++++*+ +++++++++ Angle PHI GLU- 54 256.00 286.00 8 5.70 19.17 + +*+ ++ + + Angle PSI LEU 67 135.00 155.00 13 9.88 33.80 ++*++ + ++ + +++ + Angle PHI ILE 68 227.00 253.00 16 15.39 31.00 ++++ +++ * ++++++++ Angle PSI ILE 68 110.00 146.00 9 5.66 17.75 +* + ++ + + ++ Angle PHI SER 69 218.00 274.00 10 7.62 28.63 ++++++++ * + Angle PSI SER 69 110.00 134.00 20 16.26 30.32 +++++*++++++++++++++ Angle PHI LYS+ 72 235.00 261.00 6 3.71 11.29 + + * + ++ Angle PSI LYS+ 72 116.00 150.00 7 4.99 17.63 ++ + +*+ + Angle PHI VAL 73 244.00 278.00 10 6.91 31.17 + + *+ + +++++ Angle PSI VAL 73 107.00 137.00 11 6.81 20.31 +++ + +++++ *+ Angle PHI LYS+ 81 287.00 307.00 6 2.69 9.71 + + +++* Angle PSI GLY 92 349.00 11.00 15 9.74 15.06 +++++ ++++ +++ *++ Angle PHI ALA 93 251.00 297.00 20 12.65 17.71 ++++++++++++++++*+++ Angle PSI ALA 93 109.00 151.00 15 8.51 30.01 ++ + + +++ + +*+++++ Angle PHI VAL 94 245.00 279.00 9 5.94 15.27 ++ ++ *+ + ++ Angle PSI THR 95 113.00 139.00 13 9.05 22.78 + ++++++ ++ + *++ Angle PHI THR 96 246.00 294.00 13 8.69 24.18 + *+ +++ +++ ++++ Angle PSI THR 96 116.00 146.00 13 10.45 24.20 ++ ++++ +++ *+ + + Angle PHI MET 97 248.00 292.00 12 7.68 20.18 ++ ++ + +++ +* + + Angle PSI MET 97 120.00 166.00 7 3.62 14.26 + + ++ * ++ Angle PHI HIS+ 98 248.00 288.00 8 3.95 10.81 + +++* + ++ Angle PSI HIS+ 98 121.00 149.00 19 18.50 45.39 ++++++++ +++++*+++++ Angle PHI VAL 99 242.00 268.00 20 17.39 36.82 ++++++++++++++*+++++ Angle PSI VAL 99 121.00 143.00 14 9.12 23.54 ++ +++ ++*++++ ++ Angle PHI ILE 100 227.00 273.00 9 6.32 21.26 + + +* +++ ++ Angle PSI ILE 100 113.00 143.00 19 19.90 34.22 +++++++++++*+++++++ Angle PHI ILE 101 252.00 274.00 19 14.73 27.46 +++++++++++*++ +++++ Angle PSI ILE 101 107.00 131.00 13 9.21 21.45 ++ + ++ +++*++ ++ Angle PSI GLN 102 122.00 152.00 16 13.68 37.97 ++ + +++++ ++*+++++ Angle PHI VAL 105 255.00 287.00 8 5.38 21.80 + + +++ +* + 172 violated distance constraints. 54 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.17 +/- 1.30 A (8.01..12.52 A) Average heavy atom RMSD to mean : 10.59 +/- 1.28 A (8.44..12.88 A)