Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.25 114 45.2 1.59 44 34.4 0.54 42 667.4 33.41 2 56.13 110 42.9 1.37 40 33.6 0.50 44 711.3 51.63 3 56.46 120 48.6 1.37 38 33.8 0.54 43 677.8 37.39 4 57.42 125 49.2 1.40 42 38.4 0.45 41 667.9 48.57 5 58.56 120 48.6 1.59 36 35.9 0.49 40 705.5 41.23 6 59.49 117 49.2 1.38 33 35.2 0.49 45 733.8 42.81 7 61.32 115 48.8 2.00 46 40.3 0.56 40 694.0 44.12 8 61.49 103 47.3 1.66 27 29.8 0.41 40 743.6 65.10 9 62.30 128 48.3 1.59 37 37.9 0.62 46 774.4 47.03 10 62.55 131 52.1 1.06 46 42.7 0.72 44 756.1 40.16 11 65.10 120 52.9 1.37 55 42.1 0.76 43 653.3 43.54 12 67.61 111 46.0 1.55 52 46.0 0.68 42 725.3 43.80 13 68.37 110 46.6 1.58 34 35.8 0.54 37 755.2 50.73 14 68.43 115 50.6 1.41 53 40.8 0.54 41 728.7 55.17 15 70.00 131 56.4 1.42 43 42.8 0.57 40 720.9 56.21 16 70.07 120 53.1 1.60 54 44.0 0.65 31 642.0 43.77 17 70.63 127 51.2 1.84 44 36.5 0.55 50 873.1 56.20 18 71.54 118 53.9 1.58 56 45.2 0.60 40 677.4 40.98 19 73.62 124 56.0 1.65 65 50.3 1.01 38 627.4 53.43 20 74.58 118 53.6 1.59 44 42.0 0.55 47 855.6 51.18 Ave 64.40 119 50.0 1.53 44 39.4 0.59 42 719.5 47.32 +/- 6.31 7 3.5 0.19 9 5.0 0.13 4 62.2 7.45 Min 52.25 103 42.9 1.06 27 29.8 0.41 31 627.4 33.41 Max 74.58 131 56.4 2.00 65 50.3 1.01 50 873.1 65.10 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 LYS+ 60 - QD1 LEU 74 5.22 9 0.29 1.16 + + ++ + + ++ * # peak 4 # SUP 1.40 HN LYS+ 32 - QD1 LEU 74 # SUP 0.37 HN SER 69 - QD1 LEU 74 # SUP 0.12 Upper HA ILE 48 - QG2 VAL 62 4.41 11 0.15 1.06 ++ + ++* + ++ ++ # peak 116 # SUP 2.20 HA LYS+ 44 - QG2 VAL 62 # SUP 1.29 Upper HG3 GLU- 45 - QG2 VAL 62 4.50 6 0.05 0.19 + *+ + + + # peak 142 # SUP 1.51 Upper HA PRO 112 - HB2 LYS+ 113 4.54 14 0.14 0.53 ++++++ ++ + + *++ + # peak 143 # SUP 1.93 Upper HE22 GLN 102 - QB ALA 103 3.85 13 0.24 0.97 ++ +++ +++ +*+ ++ # peak 165 # SUP 1.26 HN ARG+ 84 - QB ALA 103 # SUP 0.19 Upper QE PHE 21 - QB ALA 103 4.94 14 0.48 2.00 ++++++*+ ++ +++ + # peak 167 # SUP 1.03 QD TYR 83 - QB ALA 103 # SUP 0.08 Upper QD PHE 21 - QD1 LEU 43 4.83 6 0.10 0.46 + + + ++* # peak 169 # SUP 2.48 HZ PHE 21 - QD1 LEU 43 # SUP 2.09 Upper HA ASN 89 - QG2 THR 96 4.14 14 0.31 0.82 ++++ ++++ + ++*+ + # peak 172 # SUP 1.71 HA ASN 89 - QG2 THR 95 # SUP 2.79 Upper HA ASN 89 - QB ALA 103 4.22 8 0.18 0.90 + + ++ ++ +* # peak 187 # SUP 6.28 QB ALA 103 - HA VAL 105 # SUP 1.86 Upper QD1 LEU 43 - QD1 LEU 67 4.06 7 0.11 0.77 + ++* + + + # peak 260 # SUP 1.92 QD1 LEU 43 - HG13 ILE 68 # SUP 2.12 QD1 LEU 43 - QG1 VAL 47 # SUP 0.76 Upper HA VAL 73 - HB3 GLU- 75 4.16 12 0.33 0.88 ++ + ++ +++*+ + + # peak 301 # SUP 3.87 HA VAL 73 - HG2 GLN 102 # SUP 1.43 HA VAL 73 - HB3 PRO 104 # SUP 0.70 HA VAL 73 - HG2 PRO 104 # SUP 1.15 Upper HA ASN 89 - QG2 VAL 105 4.71 17 0.44 0.87 +++ *++++++ +++++++ # peak 372 # SUP 4.39 QG2 VAL 87 - HA ASN 89 # SUP 4.17 Upper QG2 VAL 87 - HB2 SER 88 3.54 6 0.10 0.51 ++++ + * # peak 409 # SUP 5.61 Upper HA VAL 73 - HG LEU 74 4.11 10 0.23 1.12 + ++ ++ *+ + ++ # peak 425 # SUP 5.78 HA VAL 73 - QG2 ILE 101 # SUP 4.51 QD1 ILE 68 - HA VAL 73 # SUP 0.50 Upper HA ASN 89 - QG2 VAL 105 4.60 12 0.21 0.70 ++ +++ + + ++++* # peak 440 # SUP 4.39 QG2 VAL 87 - HA ASN 89 # SUP 4.17 QG2 VAL 105 - HA GLU- 107 # SUP 1.38 Upper HA ASN 89 - HA VAL 94 3.76 8 0.37 1.23 * + +++ +++ # peak 526 # SUP 3.40 HA VAL 73 - HA VAL 94 # SUP 2.37 HA ASN 89 - HA THR 106 # SUP 2.37 Upper QB ALA 33 - QG2 VAL 40 5.02 6 0.08 0.24 + *+ + + + # peak 582 # SUP 0.75 Upper HA ASN 89 - QB ALA 103 3.69 15 0.65 1.65 ++++++ +++ + +++ +* # peak 719 # SUP 6.28 Upper HB3 MET 97 - QG2 ILE 100 3.86 15 0.29 0.87 ++ ++++++++++*+ + # peak 781 # SUP 0.38 HB VAL 99 - QG2 ILE 100 # SUP 0.94 Upper HG LEU 74 - QG2 ILE 100 4.30 14 0.33 0.88 ++*++++ +++ + ++ + # peak 786 # SUP 3.65 HD3 LYS+ 20 - QG2 ILE 100 # SUP 0.99 Upper QG2 ILE 29 - HB ILE 48 4.84 6 0.09 0.38 + + *+ ++ # peak 905 # SUP 2.28 HG12 ILE 29 - HB ILE 48 # SUP 3.39 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.11 Upper HA ARG+ 53 - HB3 GLU- 54 4.05 16 0.60 1.07 + + +++ ++++++*++ ++ # peak 938 # SUP 0.02 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.02 Upper HA LEU 43 - HB ILE 68 5.15 18 0.40 0.79 ++++++++*+++++++ + + # peak 941 # SUP 2.70 Upper QG2 ILE 48 - HB THR 61 4.58 12 0.20 0.66 +++ +++ ++ + ++* # peak 952 # SUP 0.86 QG2 ILE 48 - HA LYS+ 60 # SUP 0.02 QG2 ILE 48 - HA ASN 57 # SUP 0.02 QG2 ILE 48 - HA TRP 51 # SUP 0.02 Upper QG2 ILE 48 - HB3 LEU 67 4.58 14 0.22 0.61 + ++*+ +++++++++ # peak 955 # SUP 1.70 Upper HA2 GLY 26 - QD1 ILE 29 4.53 6 0.32 1.59 ++ + ++ * # peak 980 # SUP 1.15 HA1 GLY 26 - QD1 ILE 29 # SUP 0.47 Upper HA LEU 23 - QD1 ILE 29 4.98 12 0.27 1.06 + ++* ++++++++ # peak 988 # SUP 0.75 Upper HA SER 85 - HB2 PRO 86 4.00 17 0.49 0.67 +++ ++++*+++++++++ # peak 991 # SUP 4.57 HA SER 85 - HB3 PRO 86 # SUP 4.83 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper QD1 ILE 29 - HB ILE 48 4.92 8 0.13 0.57 + + ++ * + + + # peak 995 # SUP 1.84 QD1 ILE 29 - HB3 GLU- 50 # SUP 1.78 Upper HA VAL 73 - HA GLU- 75 3.65 18 0.40 0.65 + ++++++ +++++++*+++ # peak 1014 # SUP 3.70 HA SER 85 - HA PRO 86 # SUP 2.15 HA GLU- 75 - HA ILE 101 # SUP 1.16 HA ARG+ 84 - HA ASN 89 # SUP 1.21 HA SER 85 - HA ASN 89 # SUP 1.50 Upper QD1 ILE 68 - HA SER 69 5.41 15 0.20 0.51 +*++++++ + + + ++++ # peak 1111 # SUP 0.02 QD1 ILE 68 - HA THR 95 # SUP 0.02 Upper QD1 ILE 68 - HB2 HIS+ 98 5.16 18 0.45 0.96 +++++++++++++ +++ *+ # peak 1113 # SUP 0.94 HA1 GLY 58 - QD1 ILE 68 # SUP 0.36 Upper HA LEU 90 - HG3 LYS+ 110 3.87 11 0.19 0.68 + + + +*+++ + + + # peak 1152 # SUP 2.38 HA LEU 90 - HG2 LYS+ 110 # SUP 1.29 Upper HA VAL 73 - QD1 ILE 101 4.87 6 0.16 0.88 ++ +* + + # peak 1268 # SUP 3.34 HA ASN 89 - QD1 ILE 101 # SUP 2.40 Upper HG LEU 74 - QD1 ILE 101 4.14 10 0.17 0.58 + *++ + ++ ++ + # peak 1274 # SUP 5.84 HG13 ILE 100 - QD1 ILE 101 # SUP 1.37 Upper HA ASN 89 - HD3 PRO 104 3.36 10 0.36 1.24 ++ ++ ++ + *+ + # peak 1325 # SUP 5.43 Upper HB3 LEU 67 - HB ILE 68 4.58 18 0.27 0.98 ++++++++ ++++++* +++ # peak 1365 # SUP 4.48 Upper HE3 LYS+ 60 - HG LEU 74 3.91 14 0.25 0.71 ++ * ++++ + +++++ + # peak 1510 # SUP 1.11 Upper HN ARG+ 22 - HB3 LEU 23 5.04 7 0.16 0.79 ++ + ++* + # peak 1513 # SUP 0.70 Upper HB3 LEU 23 - HZ2 TRP 51 4.66 11 0.15 0.58 ++++ + +*++++ # peak 1514 # SUP 1.50 Upper HA ASN 89 - HB3 LEU 90 5.35 14 0.30 1.18 ++++*++ + +++ ++ + # peak 1522 # SUP 0.02 HB3 LEU 90 - HA GLU- 107 # SUP 0.02 HB3 LEU 90 - HA LYS+ 113 # SUP 0.02 Upper QD1 LEU 43 - HB ILE 68 5.02 7 0.11 0.55 ++* + +++ # peak 1714 # SUP 5.27 HB ILE 68 - QD1 LEU 74 # SUP 1.05 Upper HB ILE 29 - HB ILE 48 4.65 19 0.55 1.02 ++++++ ++++++*++++++ # peak 1723 # SUP 2.39 HB ILE 29 - HB3 GLU- 50 # SUP 0.65 Upper HG3 GLU- 56 - HA1 GLY 58 3.88 10 0.24 1.07 + + ++++++ + * # peak 1820 # SUP 3.97 Upper HB3 LYS+ 20 - HG LEU 74 4.40 11 0.15 0.48 +++ ++++ + +* + # peak 1846 # SUP 2.20 HB2 LYS+ 20 - HG LEU 74 # SUP 2.82 HB3 LYS+ 20 - HG13 ILE 100 # SUP 1.35 HB2 LYS+ 20 - HG13 ILE 100 # SUP 1.10 Upper HB3 LYS+ 20 - QG2 VAL 94 4.66 6 0.08 0.71 + + + + +* # peak 1849 # SUP 2.93 HB2 LYS+ 20 - QG2 VAL 94 # SUP 3.37 Upper HN LYS+ 60 - HB2 LYS+ 66 4.95 7 0.15 1.04 + + + * +++ # peak 1911 # SUP 1.72 Upper HB3 LYS+ 72 - HN VAL 94 4.49 12 0.31 0.88 + + +*+ ++ + ++++ # peak 1924 # SUP 4.17 Upper HA ASN 89 - HG2 GLN 102 5.17 10 0.21 0.77 ++ + +++* ++ + # peak 1927 # SUP 3.31 Upper QD1 ILE 101 - HG2 GLN 102 4.85 8 0.11 0.63 + + ++ +*+ + # peak 1936 # SUP 1.88 Upper HG2 PRO 112 - HB2 LYS+ 113 3.59 20 0.34 0.57 ++++++++*+++++++++++ # peak 1949 # SUP 2.01 Upper HB VAL 87 - HB2 SER 88 4.59 16 0.41 0.95 ++++++*++ +++ ++++ # peak 2031 # SUP 2.45 HB VAL 87 - HA ASN 89 # SUP 2.69 Upper HA ASN 89 - HB2 PRO 104 5.23 7 0.37 1.27 + + * ++ + + # peak 2033 # SUP 7.15 Upper HB2 PRO 86 - HG3 PRO 116 2.93 9 0.16 0.77 ++ ++ ++ + * + # peak 2048 # SUP 2.34 HB3 PRO 86 - HG3 PRO 116 # SUP 2.16 Upper HB3 LEU 90 - HB2 PRO 116 4.41 14 0.24 0.64 +++++ ++ + +*+ +++ # peak 2055 # SUP 0.58 Upper HA PRO 86 - HB2 PRO 116 4.51 7 0.14 0.76 + * + ++ + + # peak 2064 # SUP 2.31 Upper HA ASN 89 - HB3 PRO 104 4.13 13 0.34 1.41 ++ ++ ++ +++ *+ ++ # peak 2066 # SUP 5.93 HA VAL 73 - HB3 PRO 104 # SUP 0.70 Upper HB3 PRO 86 - HB2 PRO 116 3.13 12 0.18 0.57 + +*+ + ++ +++++ # peak 2089 # SUP 4.60 HB2 PRO 86 - HB2 PRO 116 # SUP 4.80 Upper HB2 PRO 86 - QG2 VAL 87 4.17 6 0.10 0.49 + +*+ + + # peak 2101 # SUP 5.26 Upper HN ASN 89 - HB3 GLN 102 4.56 6 0.11 0.62 * ++ + + + # peak 2173 # SUP 1.08 HN ALA 91 - HB3 GLU- 109 # SUP 0.33 Upper HA ASN 89 - HB3 GLN 102 3.85 10 0.31 1.32 + ++++ *+ ++ + # peak 2181 # SUP 5.87 HA VAL 73 - HB3 GLN 102 # SUP 1.58 Upper HD3 LYS+ 20 - HG LEU 74 4.67 13 0.27 0.98 ++ ++*+++ +++++ # peak 2266 # SUP 2.68 HD3 LYS+ 20 - HG13 ILE 100 # SUP 1.72 Upper HG3 GLU- 45 - HB2 GLU- 50 4.92 18 0.34 0.78 +++++++++* ++++++++ # peak 2315 # SUP 0.86 HG2 GLU- 45 - HB2 GLU- 50 # SUP 0.86 Upper HB2 LEU 67 - HG13 ILE 68 4.94 20 0.48 0.98 +++++++++++++++++++* # peak 2466 # SUP 4.31 HB2 LEU 67 - HG12 ILE 68 # SUP 4.01 HG13 ILE 68 - HB ILE 100 # SUP 0.36 Upper HB3 LYS+ 60 - HD3 LYS+ 60 3.35 8 0.14 0.80 ++ + + + + *+ # peak 2473 # SUP 2.87 HD3 LYS+ 60 - HG LEU 74 # SUP 2.49 Upper HB2 LYS+ 20 - HG13 ILE 68 4.01 9 0.22 0.75 * +++ ++ + ++ # peak 2497 # SUP 0.93 HB2 LYS+ 20 - HG12 ILE 68 # SUP 1.63 HD3 LYS+ 20 - HG12 ILE 68 # SUP 2.03 HD3 LYS+ 20 - HG13 ILE 68 # SUP 1.40 HB3 LYS+ 20 - HG13 ILE 68 # SUP 1.56 HB3 LYS+ 20 - HG12 ILE 68 # SUP 1.21 HG13 ILE 68 - HG LEU 74 # SUP 0.39 Upper QG2 VAL 94 - HB THR 96 4.29 15 0.50 1.58 ++++++ ++ ++++ *++ # peak 2501 # SUP 1.39 Upper HB THR 96 - HA MET 97 5.32 6 0.11 0.43 * + ++ ++ # peak 2508 # SUP 0.70 HA ASN 89 - HB THR 96 # SUP 1.79 Upper QD2 LEU 67 - HB ILE 68 4.04 11 0.16 0.49 *++ + +++ + +++ # peak 2526 # SUP 5.24 HG LEU 74 - HG12 ILE 100 # SUP 2.96 QD2 LEU 67 - HG LEU 74 # SUP 1.03 Upper QD2 LEU 43 - QD2 LEU 67 4.32 7 0.08 0.43 +++ + * ++ # peak 2530 # SUP 0.87 QD2 LEU 67 - QG2 ILE 68 # SUP 3.33 Upper HG3 ARG+ 84 - HA SER 85 4.95 15 0.24 0.71 +++++ *+++ +++ +++ # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA ASN 89 # SUP 1.17 Upper HA ASN 89 - HG LEU 90 5.19 7 0.11 0.70 *++ + + + + # peak 2540 # SUP 2.50 Upper HG LEU 74 - HB3 GLU- 75 4.60 14 0.31 0.99 ++ ++ + ++ *++++++ # peak 2558 # SUP 5.80 Upper HB3 LYS+ 72 - HG LEU 74 4.53 8 0.17 0.74 +* + ++ ++ + # peak 2569 # SUP 1.81 HB3 PRO 59 - HG LEU 74 # SUP 2.36 HG LEU 90 - HB2 PRO 104 # SUP 0.75 HB2 PRO 59 - HG LEU 74 # SUP 1.31 HB VAL 73 - HG LEU 74 # SUP 3.23 Upper HG LEU 74 - HB ILE 100 4.28 7 0.10 0.50 + + +++ *+ # peak 2572 # SUP 5.18 HG LEU 74 - HG12 ILE 101 # SUP 5.75 Upper HN LYS+ 60 - QD2 LEU 74 5.23 13 0.36 1.17 +++++ + +++++*+ # peak 2667 # SUP 0.75 Upper HA1 GLY 30 - HG3 PRO 31 4.62 9 0.20 0.64 ++ + + + +++* # peak 2696 # SUP 2.81 Upper HA ASN 89 - QD1 LEU 90 4.45 6 0.08 0.44 ++ + * + + # peak 2720 # SUP 3.98 Upper HA1 GLY 58 - QG1 VAL 99 4.53 6 0.09 0.61 ++ + + + * # peak 2988 # SUP 1.24 Upper QD1 ILE 68 - QG1 VAL 99 3.99 11 0.36 1.50 ++ + +++*+ + ++ # peak 3020 # SUP 0.65 HG LEU 74 - QG1 VAL 99 # SUP 1.43 QG1 VAL 99 - QG2 ILE 101 # SUP 0.58 Upper HG LEU 67 - QD1 ILE 68 2.50 8 0.13 0.67 + ++ + * + + + # peak 3309 # SUP 3.35 HG2 PRO 59 - QD1 ILE 68 # SUP 0.24 QG2 ILE 48 - QD1 ILE 68 # SUP 0.24 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.50 13 0.31 0.90 + ++*+ ++++++++ # peak 3327 # SUP 2.77 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 1.78 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.65 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 10 0.13 0.60 + +++ ++ + * ++ # peak 3328 # SUP 2.69 HB2 ASP- 28 - QG1 VAL 99 # SUP 0.52 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 10 0.18 0.86 * ++++ ++++ + # peak 3329 # SUP 2.78 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 1.77 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.69 Upper HG2 LYS+ 20 - HB3 ASP- 28 5.50 13 0.21 0.75 + + + ++ + ++*++++ # peak 3330 # SUP 2.69 HB3 ASP- 28 - QG1 VAL 99 # SUP 0.53 Upper HA LYS+ 60 - HB THR 61 3.38 20 0.77 0.99 +++++++++++++*++++++ # peak 3343 # SUP 2.56 Upper HG13 ILE 48 - HB3 LYS+ 60 4.39 11 0.24 0.75 + + ++++ * + +++ # peak 3346 # SUP 0.80 HG13 ILE 48 - HB3 LEU 67 # SUP 1.37 HG12 ILE 48 - HB3 LEU 67 # SUP 1.31 HG12 ILE 48 - HB3 LYS+ 60 # SUP 0.62 Upper QD1 LEU 23 - HE3 TRP 51 5.50 7 0.08 0.29 + + ++ +* + # peak 3381 # SUP 1.84 Upper HG LEU 74 - HG3 GLU- 75 5.00 8 0.14 0.70 * + + + + +++ # peak 3465 # SUP 5.95 HG LEU 90 - HG3 MET 118 # SUP 0.60 Upper HA LYS+ 44 - HG3 GLU- 45 5.36 18 0.26 0.56 ++++*+++++ ++++++++ # peak 3645 # SUP 0.02 HA LYS+ 44 - HG2 GLU- 45 # SUP 0.02 HG3 GLU- 45 - HA ILE 48 # SUP 0.02 HG2 GLU- 45 - HA ILE 48 # SUP 0.02 Upper HG3 LYS+ 20 - HB3 PRO 31 5.45 11 0.22 0.88 +* + ++ ++ ++++ # peak 3663 # SUP 2.37 HB3 LYS+ 20 - HB3 PRO 31 # SUP 3.48 HB2 LYS+ 20 - HB3 PRO 31 # SUP 2.17 Upper QE PHE 21 - HB ILE 68 5.50 6 0.10 0.71 + ++ +* + # peak 3696 # SUP 2.48 Upper HA ASN 89 - HD2 PRO 104 2.45 12 0.33 1.36 ++ + ++ + +*++++ # peak 3765 # SUP 6.79 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 9 0.15 0.59 +++ ++ + + *+ # peak 3791 # SUP 0.94 HA1 GLY 58 - QD1 ILE 68 # SUP 0.36 Upper HB2 LYS+ 20 - QD1 ILE 68 3.78 8 0.17 0.57 + + + + + * ++ # peak 3796 # SUP 2.52 HD3 LYS+ 20 - QD1 ILE 68 # SUP 3.18 HB3 LYS+ 20 - QD1 ILE 68 # SUP 1.81 QD1 ILE 68 - HG LEU 74 # SUP 0.67 Upper HB2 LEU 67 - QD1 ILE 68 3.84 18 0.50 1.08 ++++++++++++* +++ ++ # peak 3797 # SUP 5.32 QD1 ILE 68 - HB3 MET 97 # SUP 1.14 QD1 ILE 68 - HB ILE 100 # SUP 0.19 Upper HB2 PHE 34 - QD1 LEU 43 5.50 6 0.06 0.22 + *+ ++ + # peak 3831 # SUP 1.50 Upper QG1 VAL 94 - HG3 PRO 104 3.99 7 0.28 1.32 + + + * + ++ # peak 3849 # SUP 1.81 QG1 VAL 94 - HB VAL 105 # SUP 0.43 Upper QG2 VAL 94 - HG3 PRO 104 4.62 11 0.39 1.32 + +* ++ ++++ + + # peak 3854 # SUP 1.28 Upper HB THR 61 - QG2 VAL 62 5.16 17 0.25 0.66 +++++ +++*+++ +++ ++ # peak 3876 # SUP 3.91 Upper QD PHE 21 - QB ALA 103 5.35 11 0.23 0.78 ++ + +++++* + + # peak 3878 # SUP 1.11 HZ PHE 21 - QB ALA 103 # SUP 0.93 QB ALA 103 - HD21 ASN 119 # SUP 0.02 Upper HA VAL 73 - HB3 GLU- 75 5.05 7 0.12 0.46 + +* + +++ # peak 3884 # SUP 3.87 HA VAL 73 - HG3 PRO 104 # SUP 0.45 Upper QE PHE 21 - HG13 ILE 68 4.09 6 0.17 0.75 ++ *+ + + # peak 322 # SUP 1.25 QE PHE 21 - HG12 ILE 68 # SUP 1.67 QE PHE 21 - QG2 ILE 29 # SUP 1.02 QE PHE 21 - HG LEU 74 # SUP 1.18 QE PHE 21 - HG12 ILE 29 # SUP 1.71 QE PHE 21 - QG2 VAL 73 # SUP 0.21 Upper HD1 TRP 51 - HB3 ARG+ 53 4.18 8 0.12 0.89 ++*+ + ++ + # peak 342 # SUP 1.24 Upper QG2 VAL 47 - HE3 TRP 51 3.79 8 0.15 0.83 + * +++++ + # peak 380 # SUP 2.03 QG1 VAL 47 - HE3 TRP 51 # SUP 2.00 Upper HB2 LYS+ 78 - QE TYR 83 3.86 10 0.18 0.78 + +++ + + + + +* # peak 479 # SUP 1.17 Upper HG LEU 74 - QE TYR 83 3.68 7 0.15 1.01 *+ + ++ ++ # peak 480 # SUP 3.78 QG2 VAL 73 - QE TYR 83 # SUP 2.09 QG1 VAL 80 - QE TYR 83 # SUP 0.71 Upper HD1 TRP 51 - HD2 PRO 52 4.42 9 0.20 0.65 + +++++*+ + # peak 525 # SUP 3.00 HA ILE 48 - HD1 TRP 51 # SUP 1.01 Upper HZ2 TRP 51 - HB3 LYS+ 55 4.77 8 0.12 0.55 ++ + * ++++ # peak 527 # SUP 1.74 Upper HA LEU 74 - QE TYR 83 4.46 8 0.16 0.62 + + +* + ++ + # peak 546 # SUP 2.29 HB3 SER 77 - QE TYR 83 # SUP 0.66 Upper HA TYR 83 - QE TYR 83 4.64 12 0.28 1.02 ++* + ++ ++++ ++ # peak 547 # SUP 0.02 QE TYR 83 - HA ASN 89 # SUP 0.02 Upper QD2 LEU 74 - QE TYR 83 4.69 6 0.10 0.58 + ++* + + # peak 548 # SUP 4.39 Upper QD1 LEU 74 - QE TYR 83 4.58 6 0.13 0.88 + ++ + * + # peak 549 # SUP 4.06 Upper QD TYR 83 - HG3 ARG+ 84 4.34 16 0.43 0.94 ++++++++++++* ++ + # peak 551 # SUP 3.53 Upper QD2 LEU 74 - QD TYR 83 4.64 14 0.38 1.20 + +++ + +++++ ++*+ # peak 553 # SUP 2.98 Upper QD1 LEU 74 - QD TYR 83 4.54 14 0.35 1.03 ++++++ ++++ +* ++ # peak 554 # SUP 2.94 Upper HG3 LYS+ 20 - QE PHE 21 4.48 11 0.24 0.89 +*+ ++ ++ + + ++ # peak 570 # SUP 1.40 QE PHE 21 - HG LEU 74 # SUP 1.18 QE PHE 21 - QB ALA 103 # SUP 1.03 Upper HN LEU 74 - QG2 ILE 101 4.13 10 0.22 1.34 + +++++ + +*+ # peak 32 # SUP 2.26 HN LEU 74 - QG2 VAL 94 # SUP 2.66 QD1 ILE 68 - HN LEU 74 # SUP 1.15 Upper QG2 ILE 101 - HN GLN 102 4.21 6 0.06 0.31 +++ *+ + # peak 40 # SUP 4.33 Upper HA ASN 89 - HN GLN 102 4.89 7 0.26 1.40 * + ++ ++ + # peak 45 # SUP 4.14 HA VAL 73 - HN GLN 102 # SUP 2.17 Upper HB3 GLU- 75 - HN ILE 101 4.33 8 0.20 1.02 +++ + *++ + # peak 51 # SUP 3.67 Upper HB3 LYS+ 72 - HN THR 95 5.09 7 0.19 1.21 + + ++ ++ * # peak 98 # SUP 3.50 HN THR 95 - HB2 PRO 104 # SUP 0.81 HB VAL 73 - HN THR 95 # SUP 1.58 HD3 LYS+ 72 - HN THR 95 # SUP 1.80 Upper HN LYS+ 20 - QG2 VAL 94 4.29 13 0.25 0.79 + + +++*++ +++++ # peak 126 # SUP 1.77 Upper HN ARG+ 22 - HG13 ILE 29 4.73 6 0.07 0.35 * + ++ + + # peak 162 # SUP 2.24 HN ARG+ 22 - HB3 LEU 23 # SUP 0.70 HB3 LEU 90 - HN THR 96 # SUP 0.79 Upper HA ASN 89 - HN THR 96 4.57 10 0.15 0.56 +++ + ++ * ++ + # peak 163 # SUP 4.20 HN THR 96 - HA GLN 102 # SUP 0.75 HN ARG+ 22 - HA HIS+ 98 # SUP 0.63 Upper HA ILE 48 - HN TRP 51 3.83 11 0.24 0.68 + +++ ++ + + * ++ # peak 170 # SUP 2.17 HN TRP 51 - HD2 PRO 52 # SUP 3.49 Upper HN GLU- 107 - HB2 LYS+ 108 4.32 8 0.09 0.44 + ++ + + *+ + # peak 203 # SUP 1.68 HB VAL 105 - HN GLU- 107 # SUP 2.31 Upper HA ASN 89 - HN THR 96 4.53 20 1.20 1.84 ++++++++++++++++*+++ # peak 210 # SUP 4.20 Upper HB3 LYS+ 55 - HN GLU- 56 4.25 6 0.07 0.30 + + + ++ * # peak 227 # SUP 4.14 Upper HN GLU- 56 - HA1 GLY 58 4.61 14 0.39 1.17 ++++ +++++ + + + *+ # peak 228 # SUP 1.84 Upper HN ALA 42 - HG LEU 43 3.61 14 0.19 0.58 +++++++ + +++ + +* # peak 233 # SUP 0.81 Upper HN GLU- 107 - HA ASN 119 4.89 10 0.19 0.67 ++ + +++* + + + # peak 246 # SUP 1.51 HN GLU- 107 - HA LYS+ 120 # SUP 1.55 Upper HA ASN 89 - HN ALA 93 5.04 7 0.17 0.71 ++ + + +* + # peak 296 # SUP 2.16 Upper HN LYS+ 78 - HG2 LYS+ 78 4.69 7 0.06 0.23 * ++ + + ++ # peak 303 # SUP 4.87 Upper HN PHE 21 - HA2 GLY 30 4.20 7 0.14 0.85 +++ * + ++ # peak 312 # SUP 1.66 Upper QB ALA 91 - HN LYS+ 117 5.41 7 0.12 0.55 + + + ++* + # peak 353 # SUP 2.13 Upper HG2 PRO 104 - HN VAL 122 4.70 12 0.27 0.95 + + +++ *+ +++ ++ # peak 363 # SUP 1.09 HB3 PRO 104 - HN CYS 121 # SUP 0.91 HB3 PRO 104 - HN VAL 122 # SUP 0.86 HG2 PRO 104 - HN CYS 121 # SUP 0.98 Upper HB3 ARG+ 53 - HN LYS+ 55 3.99 9 0.22 0.90 ++ + +* ++ ++ # peak 413 # SUP 1.81 Upper HN LYS+ 72 - HN THR 95 4.49 14 0.28 0.88 ++ +++*++++ ++++ # peak 447 # SUP 2.12 HN SER 69 - HN LYS+ 72 # SUP 0.25 Upper HB2 LYS+ 20 - HN ILE 68 4.86 20 0.55 0.88 +*++++++++++++++++++ # peak 458 # SUP 0.02 QG2 THR 39 - HN ILE 68 # SUP 0.02 HD3 LYS+ 20 - HN ILE 68 # SUP 0.02 HN ILE 68 - HG LEU 74 # SUP 0.02 HB3 LYS+ 20 - HN ILE 68 # SUP 0.02 QB ALA 42 - HN ILE 68 # SUP 0.02 QG2 THR 38 - HN ILE 68 # SUP 0.02 Upper HN LEU 90 - HG2 LYS+ 110 3.68 17 0.31 0.84 ++ +++++++*++ + ++++ # peak 491 # SUP 1.85 HN LEU 90 - HG3 LYS+ 110 # SUP 0.62 Upper HB2 LYS+ 20 - HN VAL 94 4.28 18 0.65 1.51 ++++++++++++ +++ *++ # peak 506 # SUP 1.91 HB3 LYS+ 20 - HN VAL 94 # SUP 1.77 QB ALA 91 - HN VAL 94 # SUP 0.72 HG LEU 74 - HN VAL 94 # SUP 1.69 HG3 LYS+ 20 - HN VAL 94 # SUP 1.88 HD3 LYS+ 20 - HN VAL 94 # SUP 1.39 Upper HD3 LYS+ 72 - HN VAL 94 4.01 9 0.27 0.89 +++ * + + + + + # peak 510 # SUP 2.22 HB VAL 73 - HN VAL 94 # SUP 2.75 Upper QD1 LEU 23 - HN VAL 99 5.36 14 0.30 0.98 ++ ++ *++++ +++++ # peak 541 # SUP 1.08 HN VAL 99 - QD1 ILE 101 # SUP 0.44 Upper HN LYS+ 110 - HA MET 118 5.28 12 0.18 0.72 + ++++ + + + ++*+ # peak 551 # SUP 0.97 HA ASN 89 - HN LYS+ 110 # SUP 0.75 Upper HA ASN 89 - HN VAL 105 3.34 18 0.62 1.32 *+++++++++ ++++++++ # peak 555 # SUP 3.96 HA VAL 73 - HN VAL 94 # SUP 4.73 HA ASN 89 - HN VAL 94 # SUP 3.66 Upper QD2 LEU 90 - HN LYS+ 110 3.85 10 0.18 0.70 + + * +++ ++ ++ # peak 564 # SUP 1.06 Upper QB ALA 91 - HN MET 118 4.37 6 0.11 0.83 *+ ++ + + # peak 612 # SUP 0.67 HN ASN 89 - QB ALA 103 # SUP 1.26 Upper HB THR 61 - HN VAL 62 4.09 8 0.11 0.30 +++ ++ +* + # peak 628 # SUP 5.32 Upper HG13 ILE 68 - HN SER 69 4.67 8 0.11 0.37 *+++ + + + + # peak 668 # SUP 3.23 QD1 LEU 67 - HN SER 69 # SUP 1.27 HN SER 69 - HG LEU 74 # SUP 0.80 Upper HN THR 106 - HA MET 118 4.97 16 0.41 1.37 ++ +++++++* ++++++ # peak 702 # SUP 0.60 HA ASN 89 - HN THR 106 # SUP 1.79 Upper HN LYS+ 81 - HG3 ARG+ 84 3.74 19 0.45 0.97 ++++++++++ ++++*++++ # peak 718 # SUP 2.52 Upper HA ASN 89 - HN THR 106 4.60 10 0.38 1.32 + +++ *+++ ++ # peak 721 # SUP 1.79 HA ALA 103 - HN THR 106 # SUP 0.45 HN THR 106 - HA CYS 123 # SUP 0.02 Upper HN GLU- 50 - HG3 GLU- 50 4.04 7 0.11 0.41 * + + ++ ++ # peak 726 # SUP 4.15 Upper HN GLU- 45 - QG2 VAL 62 4.22 12 0.21 0.63 + ++++ ++ ++ +*+ # peak 750 # SUP 2.12 HN GLU- 45 - HG12 ILE 68 # SUP 1.04 Upper HG LEU 43 - HN GLU- 45 4.71 8 0.11 0.46 + + +++ *+ + # peak 752 # SUP 2.05 HN GLU- 45 - HB3 LEU 67 # SUP 0.27 Upper HN SER 88 - HA ASN 89 5.14 11 0.15 0.41 ++* + ++++ + + + # peak 770 # SUP 4.50 HN SER 88 - HA PRO 116 # SUP 0.27 Upper HN SER 88 - HA ASN 89 5.50 10 0.11 0.37 + ++ + + * +++ + # peak 772 # SUP 4.50 Upper HN THR 39 - HA VAL 40 4.88 10 0.11 0.31 + ++ ++++*+ + # peak 808 # SUP 1.05 Upper HA2 GLY 26 - HN ASP- 28 3.69 14 0.33 1.42 ++ + *++++ ++ ++++ # peak 824 # SUP 2.25 HA1 GLY 26 - HN ASP- 28 # SUP 1.60 Upper HN VAL 87 - HB2 SER 88 4.16 15 0.31 0.70 + *+++++++++ +++ + # peak 871 # SUP 3.56 HN VAL 87 - HA ASN 89 # SUP 3.45 Upper HN GLU- 64 - HA VAL 65 4.78 8 0.14 0.47 ++ + + + +*+ # peak 892 # SUP 2.31 Upper HN SER 41 - HA ALA 42 4.64 19 0.28 0.36 +++++++++++++++++*+ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.70 10 0.19 0.62 ++ ++ + + + ++* # peak 942 # SUP 3.75 Upper HB3 LYS+ 55 - HN ASN 57 4.70 8 0.12 0.62 * + +++++ + # peak 945 # SUP 1.05 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.23 8 0.16 0.86 + + + ++ +* + # peak 950 # SUP 2.00 HN ILE 48 - HB3 LEU 67 # SUP 1.15 HN ILE 48 - HB3 LYS+ 60 # SUP 0.52 Upper HD22 ASN 57 - HA1 GLY 58 4.51 7 0.10 0.52 + + ++ + *+ # peak 964 # SUP 2.72 Upper HN SER 77 - HB2 LYS+ 78 5.18 6 0.10 0.59 + *+ + + + # peak 1002 # SUP 2.88 Upper HN LYS+ 60 - HN THR 61 3.81 16 0.38 0.81 + +++++++++*+++++ # peak 1036 # SUP 3.52 Upper HE1 TRP 51 - HN GLY 58 5.04 11 0.16 0.47 +++ ++ +*+ + ++ # peak 1066 # SUP 1.26 Upper HN GLY 71 - QG2 VAL 94 4.26 14 0.34 1.07 ++++++ * ++ ++ +++ # peak 1074 # SUP 1.83 Upper HN PHE 21 - HB ILE 29 5.06 10 0.40 1.22 ++ +++ +*++ + # peak 1144 # SUP 4.30 Angle PSI LYS+ 20 128.00 162.00 9 5.45 25.66 + *+ + ++ + + + Angle PHI PHE 21 237.00 261.00 14 12.38 26.24 +*+ +++ + ++++++ + Angle PSI PHE 21 106.00 132.00 7 4.12 13.08 + +* + ++ + Angle PHI ARG+ 22 225.00 267.00 8 4.39 11.45 ++ + + +* + + Angle PHI ASP- 28 210.00 256.00 14 8.31 20.75 ++ +*++++ ++++ + + Angle PSI SER 41 309.00 329.00 6 3.53 17.87 + + ++ + * Angle PSI ALA 42 314.00 334.00 10 5.79 20.08 ++ ++++ *++ + Angle PHI LEU 43 283.00 303.00 8 4.54 14.90 + ++++ * + + Angle PSI LEU 43 314.00 338.00 9 4.78 11.80 ++ + ++ + ++* Angle PSI LYS+ 44 314.00 10.00 13 6.83 20.29 + + ++ + + + ++ +++* Angle PHI GLU- 45 283.00 303.00 13 11.66 25.88 ++ + *+++ ++++++ Angle PSI GLU- 45 311.00 337.00 8 4.81 19.12 + * + + + + ++ Angle PHI THR 46 286.00 306.00 12 7.39 20.35 +++ + + ++ +++ +* Angle PSI THR 46 307.00 333.00 8 5.34 19.21 + *+ + + ++ + Angle PHI VAL 47 286.00 306.00 13 8.79 23.15 + ++*++ + ++ + ++ + Angle PSI VAL 47 304.00 324.00 14 9.98 29.42 ++++ + ++++ *+ + + + Angle PHI ILE 48 291.00 311.00 6 3.43 9.30 ++ + + + * Angle PSI TRP 51 110.00 138.00 14 9.03 19.07 ++ ++++ ++ ++*+ + + Angle PSI ARG+ 53 314.00 334.00 19 20.07 42.81 +++++*+++++++++ ++++ Angle PHI GLU- 54 256.00 286.00 18 16.53 36.83 +++++*+++++++++ + ++ Angle PSI VAL 65 92.00 130.00 18 11.13 21.12 +++++++++ ++++ +*+++ Angle PHI LYS+ 66 235.00 281.00 17 9.27 23.68 +++++++++ ++++ *+++ Angle PSI LYS+ 66 118.00 152.00 6 3.53 12.28 + + + + * + Angle PHI LEU 67 223.00 259.00 7 4.42 12.11 ++ ++++ * Angle PSI LEU 67 135.00 155.00 20 16.45 28.95 ++++++++*+++++++++++ Angle PHI ILE 68 227.00 253.00 16 9.33 26.85 +++++++*++ ++++ ++ Angle PSI ILE 68 110.00 146.00 8 5.05 24.75 ++ ++ +* + + Angle PHI SER 69 218.00 274.00 8 5.99 28.77 ++ + * + ++ + Angle PHI LYS+ 72 235.00 261.00 12 5.77 18.42 + ++++*++ ++ + + Angle PSI LYS+ 72 116.00 150.00 9 4.69 18.23 + * ++++ + ++ Angle PHI VAL 73 244.00 278.00 8 7.25 33.68 ++ * + +++ + Angle PSI VAL 73 107.00 137.00 6 4.90 28.40 +++ + +* Angle PSI THR 79 148.00 174.00 6 3.04 8.25 + * + ++ + Angle PSI VAL 80 313.00 333.00 6 2.93 8.74 ++ + + *+ Angle PHI ARG+ 84 239.00 303.00 6 2.91 11.82 ++ ++ * + Angle PSI ARG+ 84 118.00 162.00 15 8.98 19.53 ++ ++++*+++++ +++ Angle PHI SER 85 256.00 276.00 16 9.86 19.21 ++ +++++++++* +++ + Angle PSI SER 85 113.00 153.00 7 3.49 16.51 +++ * + ++ Angle PHI LEU 90 254.00 298.00 11 6.26 18.66 +++ + + + *+ + + + Angle PSI LEU 90 119.00 151.00 6 3.69 12.55 + ++ * + + Angle PHI GLY 92 77.00 97.00 9 4.27 12.40 + +++ + * ++ + Angle PSI GLY 92 349.00 11.00 8 4.57 21.30 + + + +* + + + Angle PHI ALA 93 251.00 297.00 11 5.30 12.77 ++++ + *+ + ++ + Angle PSI ALA 93 109.00 151.00 9 12.37 55.17 +++ ++ *+ ++ Angle PHI VAL 94 245.00 279.00 10 7.86 26.96 ++ + ++ + + +* + Angle PSI VAL 94 119.00 147.00 11 7.59 24.38 ++ +++ +++++* Angle PHI THR 95 219.00 273.00 11 7.52 21.43 + * +++ + + ++ + + Angle PSI THR 95 113.00 139.00 16 22.19 65.10 + ++*++++++++++++ Angle PHI THR 96 246.00 294.00 14 13.31 38.49 ++++ +++ +*+ ++ ++ Angle PSI THR 96 116.00 146.00 13 17.99 42.71 + +++++ + + ++*+ + Angle PHI MET 97 248.00 292.00 12 14.66 41.23 + + *++ + +++++ + Angle PSI MET 97 120.00 166.00 20 39.41 56.21 ++++++++++++++*+++++ Angle PHI HIS+ 98 248.00 288.00 20 32.89 51.63 +*++++++++++++++++++ Angle PSI HIS+ 98 121.00 149.00 17 20.06 44.45 + +*++++ ++ ++++++++ Angle PHI VAL 99 242.00 268.00 18 24.40 49.95 + +++++ +++++*++++++ Angle PSI VAL 99 121.00 143.00 20 26.75 53.43 ++++++++++++++++++*+ Angle PHI ILE 100 227.00 273.00 20 24.43 43.80 +++++++++++*++++++++ Angle PSI ILE 100 113.00 143.00 16 13.50 35.62 +++++ ++++++++ +*+ Angle PHI ILE 101 252.00 274.00 10 8.63 30.60 ++ + ++* + + + + Angle PSI ILE 101 107.00 131.00 15 10.15 34.82 + ++ ++++++++ *+++ Angle PHI GLN 102 231.00 287.00 9 8.70 45.47 + + ++++ + * + Angle PSI GLN 102 122.00 152.00 16 11.77 32.77 ++++++*+ +++++++ + Angle PHI VAL 105 255.00 287.00 8 4.88 17.61 + ++ + ++ + * Angle PSI VAL 105 109.00 151.00 7 8.65 37.96 + ++ +++* 172 violated distance constraints. 64 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 4.90 +/- 0.71 A (3.57..5.93 A) Average heavy atom RMSD to mean : 5.52 +/- 0.73 A (4.15..6.48 A)