Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.19 116 40.0 1.04 27 24.8 0.51 29 417.9 25.94 2 34.66 105 38.5 1.27 23 27.6 0.46 36 481.4 29.60 3 35.69 114 41.7 1.29 25 27.2 0.43 29 450.3 24.44 4 36.35 106 39.9 1.25 31 26.7 0.58 31 457.7 21.41 5 37.88 126 42.8 1.59 32 28.4 0.45 37 466.9 21.21 6 38.14 91 38.6 1.09 32 29.6 0.44 34 511.1 21.19 7 38.25 109 41.1 1.12 28 27.5 0.50 33 509.6 29.84 8 38.26 95 39.5 1.14 32 30.4 0.47 32 456.4 22.81 9 38.35 108 39.5 1.18 39 32.0 0.46 37 533.0 26.97 10 38.62 120 42.7 1.39 27 29.8 0.67 33 463.4 24.78 11 38.67 110 41.5 1.23 39 32.2 0.51 26 393.8 23.77 12 38.87 100 38.9 1.28 26 26.8 0.58 31 473.9 26.72 13 39.11 107 43.0 1.25 28 28.8 0.45 31 437.7 24.18 14 39.76 118 44.7 1.54 34 31.6 0.45 31 409.1 28.83 15 40.45 104 41.9 0.98 28 32.9 0.52 42 535.4 26.18 16 40.73 103 40.1 1.42 37 31.9 0.43 36 505.4 29.54 17 41.11 100 37.6 1.14 36 31.3 0.49 29 472.8 38.44 18 41.59 101 40.8 1.46 30 33.3 0.52 36 469.5 35.83 19 42.00 113 44.5 1.31 37 28.7 0.75 35 477.5 29.41 20 42.56 122 45.7 1.08 30 31.5 0.53 35 514.1 27.74 Ave 38.71 108 41.1 1.25 31 29.6 0.51 33 471.8 26.94 +/- 2.36 9 2.2 0.16 5 2.3 0.08 4 38.0 4.40 Min 33.19 91 37.6 0.98 23 24.8 0.43 26 393.8 21.19 Max 42.56 126 45.7 1.59 39 33.3 0.75 42 535.4 38.44 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 5.13 13 0.25 0.66 ++ ++ + + +*+ ++ ++ # peak 10 # SUP 2.92 Upper QD1 LEU 74 - HA ASN 89 5.09 14 0.39 1.03 +++ +*++++++++ + # peak 40 # SUP 1.48 Upper QD1 LEU 74 - HB2 PRO 104 5.11 6 0.13 0.72 ++ + * + + # peak 47 # SUP 1.57 HB3 LYS+ 72 - QD1 LEU 74 # SUP 1.36 Upper QD1 LEU 74 - HB VAL 99 4.60 19 0.58 1.08 ++++++++ ++++++++++* # peak 51 # SUP 0.59 QD1 LEU 74 - HG3 ARG+ 84 # SUP 1.22 QD1 LEU 74 - HB3 MET 97 # SUP 0.90 Upper HA ILE 48 - QG2 VAL 62 4.30 12 0.18 0.48 +++ + * ++ + + +++ # peak 116 # SUP 2.15 HA LYS+ 44 - QG2 VAL 62 # SUP 1.29 Upper HA VAL 73 - HB3 PRO 104 4.05 11 0.23 1.02 ++ + +++ + + ++* # peak 301 # SUP 0.66 HA VAL 73 - HG2 PRO 104 # SUP 1.30 HA VAL 73 - HG2 GLN 102 # SUP 0.75 HA VAL 73 - HB3 GLU- 75 # SUP 2.48 Upper HA ASN 89 - QG2 VAL 105 4.59 12 0.22 0.64 ++ +++ + * ++++ + # peak 372 # SUP 4.79 QG2 VAL 87 - HA ASN 89 # SUP 3.30 Upper HG3 PRO 86 - HB2 SER 88 4.43 15 0.28 0.54 ++*+++++ +++ +++ + # peak 390 # SUP 2.11 HA VAL 105 - HB3 GLU- 107 # SUP 0.82 Upper HG3 PRO 86 - QG2 VAL 87 3.59 7 0.12 0.46 + + +++ *+ # peak 391 # SUP 4.84 QG2 VAL 105 - HB3 GLU- 107 # SUP 1.00 Upper HA VAL 73 - HG LEU 74 4.00 8 0.31 1.46 +++ + + + +* # peak 425 # SUP 5.09 Upper HA ASN 89 - QG2 VAL 105 4.48 11 0.13 0.35 + ++++ + ++*+ + # peak 440 # SUP 4.79 QG2 VAL 105 - HA GLU- 107 # SUP 0.56 QG2 VAL 87 - HA ASN 89 # SUP 3.30 Upper HA VAL 73 - HA VAL 94 3.67 18 0.61 1.04 ++++ +++++++* ++++++ # peak 526 # SUP 3.20 HA ASN 89 - HA THR 106 # SUP 1.44 Upper HB2 PRO 104 - HA THR 106 4.99 18 0.32 0.61 + ++++++++++*++++ ++ # peak 529 # SUP 1.78 HB3 ARG+ 84 - HA THR 106 # SUP 0.44 Upper HA ASN 89 - QB ALA 91 3.83 20 0.48 0.73 +++++++++++++++++++* # peak 679 # SUP 2.88 HA GLU- 18 - QB ALA 91 # SUP 0.35 Upper HA ASN 89 - QB ALA 103 3.60 18 0.34 0.57 ++++++++++++*+++ ++ # peak 719 # SUP 4.05 Upper HB3 LEU 74 - QG2 ILE 101 4.17 14 0.26 0.77 +++++ + ++ * +++++ # peak 789 # SUP 2.00 HG LEU 74 - QG2 ILE 101 # SUP 4.54 QG2 ILE 101 - QB ALA 103 # SUP 0.34 Upper HA LEU 43 - HB ILE 68 5.02 11 0.20 0.57 ++ + + +* ++ +++ # peak 941 # SUP 2.48 Upper QG2 ILE 48 - HB THR 61 4.46 7 0.11 0.58 + + +*+ + + # peak 952 # SUP 0.56 QG2 ILE 48 - HA LYS+ 60 # SUP 0.02 QG2 ILE 48 - HA ASN 57 # SUP 0.02 Upper HA SER 85 - HB2 PRO 86 3.91 20 0.27 0.48 ++*+++++++++++++++++ # peak 991 # SUP 4.19 HA SER 85 - HB3 PRO 86 # SUP 4.30 HA GLU- 56 - HA1 GLY 58 # SUP 2.49 Upper HA GLU- 75 - HA VAL 99 3.56 16 0.23 0.42 +++ + +++*++++++++ # peak 1014 # SUP 0.90 HA VAL 73 - HA GLU- 75 # SUP 2.63 HA GLU- 18 - HA VAL 73 # SUP 3.42 HA SER 85 - HA PRO 86 # SUP 1.98 HA ARG+ 84 - HA ASN 89 # SUP 1.72 HA GLU- 75 - HA ILE 101 # SUP 0.59 Upper HA LYS+ 44 - HB ILE 68 4.97 10 0.12 0.36 + +++ *+ + +++ # peak 1094 # SUP 3.92 Upper HA LYS+ 44 - QD1 ILE 68 5.07 7 0.07 0.38 + + + ++ * + # peak 1112 # SUP 1.94 Upper QD1 ILE 68 - HB2 HIS+ 98 5.03 15 0.45 0.93 ++++ ++++ *+ ++ +++ # peak 1113 # SUP 1.15 Upper QD1 ILE 19 - HB3 MET 97 3.56 19 0.47 0.93 +++++++++ ++++++*+++ # peak 1114 # SUP 3.21 Upper HB3 GLU- 75 - QD1 ILE 101 4.77 12 0.12 0.50 + ++ +++++ +*++ # peak 1271 # SUP 3.55 Upper HB3 LEU 74 - QD1 ILE 101 4.21 20 0.87 1.16 +++++++++++++*++++++ # peak 1273 # SUP 2.35 HG LEU 74 - QD1 ILE 101 # SUP 4.94 Upper QG1 VAL 99 - QD1 ILE 101 4.03 9 0.11 0.37 ++++ * + +++ # peak 1274 # SUP 1.53 HG LEU 74 - QD1 ILE 101 # SUP 4.94 HG13 ILE 100 - QD1 ILE 101 # SUP 1.64 Upper HA ASN 89 - HD3 PRO 104 4.05 19 0.64 0.97 +++++++++++++++ +*++ # peak 1320 # SUP 4.76 Upper HA ASN 89 - HD2 PRO 104 3.80 20 0.77 1.28 +++++++++++*++++++++ # peak 1321 # SUP 4.75 Upper HB3 LEU 67 - HB ILE 68 4.46 20 0.37 0.63 +++++++++++++*++++++ # peak 1365 # SUP 3.69 Upper HB2 LEU 17 - HB3 GLU- 18 3.85 16 0.47 0.75 ++*+ ++ +++++ + ++++ # peak 1396 # SUP 4.25 Upper HB ILE 19 - HG3 MET 97 3.59 16 0.32 1.10 +++++++*+ ++ ++ +++ # peak 1488 # SUP 1.30 HB ILE 19 - HB2 HIS+ 98 # SUP 1.32 Upper HB ILE 19 - HN MET 97 4.91 16 0.36 0.87 + ++++ + +++++++*++ # peak 1513 # SUP 2.67 HN LEU 17 - HB ILE 19 # SUP 0.81 HB ILE 19 - HN THR 96 # SUP 1.25 Upper HB ILE 19 - HA MET 97 5.22 11 0.16 0.48 * + + + ++ ++ +++ # peak 1522 # SUP 1.38 HA ASN 89 - HB3 LEU 90 # SUP 4.67 Upper QD1 ILE 19 - HE2 LYS+ 20 5.00 9 0.11 0.36 + ++ + *+ + ++ # peak 1670 # SUP 2.37 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.83 Upper HB2 LEU 43 - HB2 LEU 67 5.16 12 0.20 0.54 ++ +++ +++++*+ # peak 1697 # SUP 1.53 HB3 LEU 43 - HB2 LEU 67 # SUP 2.27 Upper HB ILE 29 - HB ILE 48 4.54 11 0.18 0.48 ++ ++++ ++ ++* # peak 1723 # SUP 1.82 HB ILE 29 - HB3 GLU- 50 # SUP 0.87 Upper HG2 GLU- 18 - HA ASN 89 4.91 7 0.15 0.71 + + + *++ + # peak 1818 # SUP 3.08 HA ASN 15 - HG2 GLU- 18 # SUP 1.50 Upper HB3 LYS+ 20 - HG13 ILE 100 4.29 10 0.13 0.50 + + +++ +++ +* # peak 1846 # SUP 3.36 HB2 LYS+ 20 - HG13 ILE 100 # SUP 4.53 Upper HN LYS+ 60 - HB2 LYS+ 66 4.83 7 0.11 0.40 ++ * + +++ # peak 1911 # SUP 1.73 Upper HA VAL 73 - HB3 MET 97 5.12 20 0.67 1.21 +++++++++++++*++++++ # peak 1912 # SUP 1.58 HB3 MET 97 - HA VAL 99 # SUP 0.48 Upper HG3 GLU- 75 - HB VAL 99 4.68 15 0.30 0.90 ++ ++++++++++++ * # peak 1914 # SUP 0.60 HG3 GLU- 18 - HB3 MET 97 # SUP 0.47 HG3 GLU- 75 - HB3 MET 97 # SUP 0.30 Upper QG2 THR 61 - HB2 LYS+ 66 4.56 7 0.07 0.29 +* ++ + ++ # peak 1919 # SUP 1.66 HB3 LYS+ 72 - HG LEU 74 # SUP 1.91 Upper HB3 LYS+ 72 - HN VAL 94 4.37 20 0.45 0.98 +++++++++++++++++++* # peak 1924 # SUP 0.02 HB3 LYS+ 72 - HN VAL 105 # SUP 0.02 Upper HG LEU 74 - HG2 GLN 102 4.09 10 0.20 0.77 +++ ++ + * +++ # peak 1933 # SUP 1.70 Upper HB3 LYS+ 72 - QG1 VAL 94 4.04 18 0.82 1.39 ++++ ++++*+++ ++++++ # peak 1934 # SUP 3.07 HB3 LYS+ 72 - HG LEU 74 # SUP 1.91 HB3 LYS+ 72 - QB ALA 93 # SUP 0.74 Upper HB3 LYS+ 72 - QG2 VAL 94 4.01 8 0.12 0.47 ++ +++ + *+ # peak 1935 # SUP 4.54 Upper QD1 ILE 101 - HG2 GLN 102 4.73 14 0.40 1.24 ++++ +++++++ * ++ # peak 1936 # SUP 1.91 Upper HA ASN 89 - HG3 GLN 102 4.87 17 0.42 0.87 +++++*+++++++ + + ++ # peak 1940 # SUP 4.28 Upper HB VAL 87 - HB2 SER 88 4.47 19 0.43 1.02 ++++*+ +++++++++++++ # peak 2031 # SUP 2.73 HB VAL 87 - HA ASN 89 # SUP 1.84 Upper HB2 PRO 86 - QG2 VAL 87 4.07 7 0.11 0.42 + + ++* ++ # peak 2101 # SUP 4.68 Upper HB3 GLN 16 - HB3 GLU- 18 3.48 16 0.48 1.14 +++ + ++++++++ *+++ # peak 2146 # SUP 0.93 HB3 GLU- 18 - HB3 GLN 102 # SUP 1.15 Upper HB3 GLU- 18 - HG LEU 74 4.49 10 0.21 0.70 + ++ + ++ + +*+ # peak 2148 # SUP 4.73 Upper HB VAL 47 - QG2 ILE 48 5.00 11 0.13 0.33 ++ + + +++ ++*+ # peak 2170 # SUP 4.45 Upper HN ASN 89 - HB3 GLN 102 4.44 14 0.26 1.10 +++ ++ ++++++*++ # peak 2173 # SUP 0.75 Upper HB2 TRP 51 - HD2 PRO 52 4.18 8 0.10 0.24 + + + + ++ * + # peak 2274 # SUP 2.99 HA ILE 48 - HB2 TRP 51 # SUP 1.48 Upper HG3 GLU- 45 - HB2 GLU- 50 4.80 16 0.29 0.51 + +++*++++++++ +++ # peak 2315 # SUP 1.04 HG2 GLU- 45 - HB2 GLU- 50 # SUP 0.54 Upper QG2 VAL 94 - HB THR 96 4.19 9 0.14 0.54 ++++++ ++ * # peak 2501 # SUP 1.80 QD1 ILE 68 - HB THR 96 # SUP 0.52 QD1 ILE 19 - HB THR 96 # SUP 1.03 HG12 ILE 19 - HB THR 96 # SUP 1.15 Upper QD2 LEU 67 - HB ILE 68 3.94 13 0.20 0.57 ++ +*++ + +++ + ++ # peak 2526 # SUP 4.13 HG LEU 74 - HG12 ILE 100 # SUP 3.63 Upper HA ASN 89 - HG2 PRO 104 4.63 17 0.47 0.77 + ++*+++++++++ ++++ # peak 2536 # SUP 4.98 Upper HA ASN 89 - HG LEU 90 5.06 11 0.30 1.25 ++ *+++ + ++ + + # peak 2540 # SUP 3.00 HG LEU 74 - HA ASN 89 # SUP 1.50 Upper HB3 GLU- 75 - HG12 ILE 101 4.55 8 0.12 0.68 ++ ++ +* ++ # peak 2557 # SUP 3.58 Upper HG LEU 74 - HB2 PRO 104 4.41 11 0.23 1.01 +++ + + ++ ++*+ # peak 2569 # SUP 2.38 HB VAL 73 - HG LEU 74 # SUP 3.22 HB3 LYS+ 72 - HG LEU 74 # SUP 1.91 HG LEU 90 - HB2 PRO 104 # SUP 0.75 Upper HG LEU 17 - HA ASN 89 4.93 18 0.41 0.82 +++++++++++ +++++ *+ # peak 2617 # SUP 5.17 HG LEU 17 - HA LEU 90 # SUP 2.44 Upper QD2 LEU 74 - HA ASN 89 4.66 6 0.12 0.54 + + + * + + # peak 2672 # SUP 1.50 QD2 LEU 74 - HD3 PRO 104 # SUP 1.09 Upper QD2 LEU 74 - HB ILE 100 3.59 7 0.16 0.73 ++ *++ ++ # peak 2676 # SUP 0.75 QD2 LEU 74 - HG12 ILE 101 # SUP 1.75 QD2 LEU 74 - HG3 ARG+ 84 # SUP 1.14 QD2 LEU 74 - HB3 MET 97 # SUP 1.70 Upper HB2 GLN 16 - QD2 LEU 17 4.21 10 0.10 0.39 + +++ + *+ +++ # peak 2702 # SUP 2.06 Upper QG2 ILE 48 - HA VAL 62 4.43 8 0.08 0.29 ++ +* +++ + # peak 2705 # SUP 1.07 Upper QD1 ILE 19 - HG2 PRO 31 5.00 19 0.21 0.53 +*++++ +++++++++++++ # peak 2706 # SUP 0.71 HG12 ILE 19 - HG2 PRO 31 # SUP 1.17 Upper HA ASN 89 - QD1 LEU 90 4.34 10 0.15 0.42 + * +++ ++++ + # peak 2720 # SUP 4.86 QD1 LEU 17 - HA ASN 89 # SUP 4.66 Upper HG2 LYS+ 20 - HG13 ILE 100 2.86 7 0.07 0.32 + + +*+ + + # peak 2783 # SUP 3.17 Upper HA ASN 89 - QD2 LEU 90 5.26 9 0.12 0.55 + + ++ + +*++ # peak 2867 # SUP 4.17 Upper QG1 VAL 99 - HG2 GLN 102 4.42 10 0.16 0.57 + +++ + + ++ + * # peak 2988 # SUP 0.94 HB3 GLU- 75 - QG1 VAL 99 # SUP 0.13 Upper QG1 VAL 99 - QG2 ILE 101 3.89 12 0.18 0.51 + ++++ + ++* ++ + # peak 3020 # SUP 1.24 HG LEU 74 - QG1 VAL 99 # SUP 1.36 QD1 ILE 68 - QG1 VAL 99 # SUP 0.50 Upper QG1 VAL 99 - QD1 ILE 101 3.97 18 0.35 0.74 ++++++ +++*+++ +++++ # peak 3024 # SUP 1.53 Upper QD1 LEU 90 - QG2 VAL 105 2.40 15 0.21 0.51 *+ ++++ ++ +++++++ # peak 3350 # SUP 0.75 QG2 VAL 87 - QD1 LEU 90 # SUP 0.69 QD1 LEU 17 - HG LEU 74 # SUP 1.86 Upper QD2 LEU 17 - HA ASN 89 5.26 9 0.17 0.59 +++ *+ ++++ # peak 3424 # SUP 4.15 QD2 LEU 17 - HA LEU 90 # SUP 1.10 QD2 LEU 17 - HA ALA 91 # SUP 0.53 Upper QE PHE 21 - QD2 LEU 67 5.50 11 0.16 0.46 ++ ++ +++ + +*+ # peak 3484 # SUP 1.03 Upper HG LEU 17 - HN GLU- 18 5.50 6 0.08 0.39 + + +* ++ # peak 3499 # SUP 6.24 Upper HB2 GLU- 18 - HA ASN 89 5.50 12 0.20 0.83 +++ + + + +*+ + ++ # peak 3517 # SUP 4.12 HA ASN 15 - HB2 GLU- 18 # SUP 1.81 Upper HA LYS+ 44 - HB2 GLU- 45 5.04 19 0.18 0.26 ++++++ +++++++++++*+ # peak 3560 # SUP 3.33 HA LYS+ 44 - HB3 GLU- 45 # SUP 3.82 Upper HA LYS+ 44 - HG3 GLU- 45 5.22 11 0.15 0.41 + + * +++ ++ ++ + # 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 GLU- 18 - HA ASN 89 5.26 10 0.15 0.56 + + +* ++ +++ + # peak 3650 # SUP 3.40 HG3 GLU- 18 - HA ALA 33 # SUP 0.86 HG3 GLU- 18 - HA GLN 102 # SUP 0.78 Upper HB ILE 68 - HB3 SER 69 5.50 19 0.39 0.68 ++++++++++ ++*++++++ # peak 3727 # SUP 0.02 HB ILE 68 - HA1 GLY 71 # SUP 0.02 Upper HD3 ARG+ 84 - HA ASN 89 5.50 13 0.18 0.57 + ++++ +++ +++ + * # peak 3730 # SUP 1.16 Upper HB VAL 80 - HD2 PRO 104 5.37 6 0.10 0.52 * ++ ++ + # peak 3767 # SUP 1.30 Upper QD1 ILE 19 - HB3 PHE 34 5.50 10 0.11 0.33 + ++ + *+ + ++ + # peak 3792 # SUP 1.80 Upper QD1 ILE 68 - HB3 MET 97 3.75 12 0.15 0.33 ++ +++ *+ ++ ++ + # peak 3797 # SUP 2.60 HB2 LEU 67 - QD1 ILE 68 # SUP 3.66 Upper HB3 LYS+ 72 - QG2 VAL 94 3.92 8 0.13 0.54 ++ +++ + *+ # peak 3852 # SUP 4.54 QG2 VAL 94 - HB2 PRO 104 # SUP 0.41 Upper HB THR 61 - QG2 VAL 62 5.04 13 0.14 0.33 +++ ++++ + +++ *+ # peak 3876 # SUP 3.89 Upper QD1 ILE 19 - QD PHE 34 3.63 6 0.07 0.34 ++ +* + + # peak 291 # SUP 4.90 HG12 ILE 19 - QD PHE 34 # SUP 2.95 Upper QD PHE 21 - HG12 ILE 29 3.38 11 0.13 0.32 + ++ ++ + +*++ + # peak 303 # SUP 2.85 QD PHE 21 - QG2 ILE 29 # SUP 2.36 QD PHE 21 - HG12 ILE 68 # SUP 1.82 Upper QG1 VAL 47 - HE3 TRP 51 3.64 8 0.14 0.54 +++ + + *++ # peak 380 # SUP 2.21 QG2 VAL 47 - HE3 TRP 51 # SUP 1.86 Upper HA TRP 51 - HE3 TRP 51 4.35 8 0.14 0.51 + + + + ++ *+ # peak 532 # SUP 3.11 Upper QD1 LEU 74 - QE TYR 83 4.41 10 0.20 0.60 ++ + + +*++ ++ # peak 549 # SUP 3.08 Upper QG1 VAL 80 - QD TYR 83 4.17 10 0.10 0.30 +++ + + ++ * ++ # peak 552 # SUP 2.00 HG LEU 74 - QD TYR 83 # SUP 2.73 Upper QD2 LEU 74 - QD TYR 83 4.46 7 0.12 0.60 ++ ++ + +* # peak 553 # SUP 2.94 Upper HA ASN 89 - HN GLN 102 4.90 13 0.30 0.81 ++*++ +++++ ++ + # peak 45 # SUP 3.78 HA GLU- 18 - HN GLN 102 # SUP 1.00 Upper HB3 GLU- 75 - HN ILE 101 4.34 12 0.19 0.56 ++ + ++ +* + ++++ # peak 51 # SUP 3.44 Upper HA VAL 73 - HN THR 95 4.76 20 0.70 1.24 ++++++++++++*+++++++ # peak 97 # SUP 5.31 Upper HB3 LYS+ 72 - HN THR 95 5.10 11 0.21 1.08 +++ ++++ ++ + * # peak 98 # SUP 3.43 HB VAL 73 - HN THR 95 # SUP 2.77 HD3 LYS+ 72 - HN THR 95 # SUP 1.51 Upper HA ASN 15 - HN LEU 17 4.27 8 0.14 0.93 + ++ *+ +++ # peak 161 # SUP 3.94 HN LEU 17 - HA ASN 89 # SUP 4.73 Upper HN LEU 17 - HA ALA 33 4.58 13 0.23 0.59 +* ++ ++++ + + +++ # peak 163 # SUP 1.57 HN LEU 17 - HA ASN 89 # SUP 4.73 Upper HN LEU 17 - HB2 GLU- 18 5.44 7 0.12 0.64 ++ * +++ + # peak 168 # SUP 3.33 HB2 HIS+ 14 - HN LEU 17 # SUP 0.55 Upper HA VAL 73 - HN THR 96 3.51 19 0.59 1.03 +++++ ++++*+++++++++ # peak 185 # SUP 2.02 HN LEU 17 - HA SER 88 # SUP 2.48 HN LEU 17 - HA ASN 89 # SUP 4.73 Upper HN THR 96 - HB3 MET 97 5.34 11 0.29 0.82 ++ ++++ * ++++ # peak 191 # SUP 2.82 Upper HB2 GLN 16 - HN LEU 17 4.11 9 0.12 0.33 *+++ ++ + ++ # peak 208 # SUP 4.18 Upper HA GLN 16 - HN GLU- 18 4.90 18 0.39 1.09 ++++++ +++*+++ +++++ # peak 246 # SUP 2.44 HN GLU- 18 - HA ASN 89 # SUP 4.75 HA ASN 89 - HN GLU- 107 # SUP 0.90 Upper HA VAL 73 - HN ALA 93 5.05 18 0.47 1.06 ++++ ++++++++ ++*+++ # peak 296 # SUP 1.60 HA ASN 89 - HN ALA 93 # SUP 0.84 Upper HN SER 77 - HN LYS+ 78 4.09 6 0.07 0.45 * + ++ + + # peak 298 # SUP 4.54 Upper HN LYS+ 78 - QE TYR 83 5.22 6 0.08 0.71 ++ ++ +* # peak 304 # SUP 1.10 Upper HN PHE 21 - HA PRO 31 4.21 9 0.10 0.26 + + +++ +++ * # peak 312 # SUP 0.79 HN PHE 21 - HA2 GLY 30 # SUP 1.35 Upper HA VAL 73 - HN GLU- 75 4.42 12 0.41 1.06 +++*+++ ++ ++ + # peak 407 # SUP 1.60 HN GLU- 75 - HA ASN 89 # SUP 1.38 Upper HB3 ARG+ 53 - HN LYS+ 55 4.00 20 0.44 0.57 ++++++++++++*+++++++ # peak 413 # SUP 1.87 Upper HG3 GLU- 54 - HN LYS+ 55 4.86 16 0.14 0.32 + +++ ++*+++++++ ++ # peak 418 # SUP 3.58 Upper HN LYS+ 72 - HN THR 95 4.50 10 0.15 0.64 ++ ++ + + + * + + # peak 447 # SUP 2.49 Upper HG13 ILE 19 - HN ILE 68 4.87 20 0.74 0.98 +++++++*++++++++++++ # peak 458 # SUP 2.63 Upper QB ALA 91 - HN VAL 94 4.29 20 0.35 0.90 +++++++++++++++++*++ # peak 506 # SUP 1.11 HG LEU 74 - HN VAL 94 # SUP 2.25 Upper HB VAL 73 - HN VAL 94 4.02 8 0.10 0.39 + ++ ++ + +* # peak 510 # SUP 2.66 HD3 LYS+ 72 - HN VAL 94 # SUP 1.05 Upper HN SER 85 - HA ASN 89 4.71 8 0.17 0.57 *+++ + + ++ # peak 585 # SUP 1.47 Upper HN HIS+ 14 - HA GLN 16 4.95 7 0.10 0.35 ++ ++ + * + # peak 643 # SUP 0.87 Upper HA ASN 89 - HN THR 106 4.98 19 0.61 1.42 +++++++++++++++*+ ++ # peak 702 # SUP 1.68 Upper HN LYS+ 81 - HG3 ARG+ 84 3.75 13 0.20 0.61 ++++ *+++ + ++ + + # peak 718 # SUP 2.36 Upper HA ASN 89 - HN THR 106 4.61 19 0.32 0.75 +++++++++++*+++++ ++ # peak 721 # SUP 1.68 HN LYS+ 81 - HA ALA 103 # SUP 0.62 HA ALA 103 - HN THR 106 # SUP 0.46 Upper HN GLU- 50 - HG3 GLU- 50 4.05 13 0.18 0.42 + + ++++* +++ + ++ # peak 726 # SUP 4.15 Upper HN GLU- 45 - QG2 VAL 62 4.23 9 0.10 0.29 + +++ + + + +* # peak 750 # SUP 1.87 Upper HG LEU 43 - HN GLU- 45 4.72 9 0.10 0.37 + + + * + ++ ++ # peak 752 # SUP 2.32 HN GLU- 45 - HB3 LEU 67 # SUP 0.13 Upper HN SER 88 - HA ASN 89 5.15 14 0.24 0.59 +* +++ ++ +++++ ++ # peak 770 # SUP 3.29 Upper HN THR 39 - HG LEU 43 4.37 18 0.26 0.50 ++ +++ *++++++++++++ # peak 807 # SUP 0.83 Upper HN THR 39 - HA VAL 40 4.89 19 0.28 0.49 +*++++++ +++++++++++ # peak 808 # SUP 1.04 Upper HA2 GLY 26 - HN ASP- 28 3.70 8 0.15 0.77 + + ++ + + + * # peak 824 # SUP 1.58 HA1 GLY 26 - HN ASP- 28 # SUP 2.28 Upper HN GLU- 64 - HA VAL 65 4.79 16 0.16 0.39 +++* ++++++ ++ ++++ # peak 892 # SUP 2.31 Upper HN ASP- 82 - HG3 ARG+ 84 4.30 10 0.12 0.41 + +*+ +++ + ++ # peak 907 # SUP 2.91 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.96 Upper HN SER 41 - HA ALA 42 4.66 20 0.26 0.32 ++++++++++*+++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.71 16 0.14 0.24 +++++++ * + +++++++ # peak 942 # SUP 3.32 Upper HN ILE 48 - HB3 LYS+ 60 4.24 11 0.12 0.42 ++ + + + ++ * +++ # peak 950 # SUP 0.61 HN ILE 48 - HB3 LEU 67 # SUP 0.75 Upper HN SER 77 - HB2 LYS+ 78 5.20 6 0.06 0.23 ++ * + + + # peak 1002 # SUP 2.88 Upper HG3 GLU- 75 - HE22 GLN 102 5.04 11 0.15 0.47 ++ +++ +*+ + ++ # peak 1005 # SUP 0.75 HG3 GLU- 18 - HE22 GLN 102 # SUP 0.35 Upper HB3 GLU- 75 - HE22 GLN 102 5.29 13 0.21 0.58 + ++ +++++ * + +++ # peak 1006 # SUP 2.12 Upper HA ASN 89 - HN GLY 92 5.50 7 0.07 0.27 + +* + +++ # peak 1023 # SUP 1.86 Upper HN GLY 71 - QG2 VAL 94 4.27 11 0.16 0.47 ++* +++ ++++ + # peak 1074 # SUP 1.79 QD1 ILE 19 - HN GLY 71 # SUP 1.02 HG12 ILE 19 - HN GLY 71 # SUP 1.00 Upper HA SER 69 - HN GLY 71 5.50 11 0.21 0.80 ++ + +++ + +*++ # peak 1078 # SUP 1.84 Upper HN ARG+ 53 - HB3 GLU- 54 4.06 20 0.41 0.66 +*++++++++++++++++++ # peak 1099 # SUP 2.00 Angle PSI LEU 17 116.00 146.00 11 5.36 13.41 + + +++ + + +++ * Angle PSI ILE 19 124.00 144.00 6 2.54 9.82 + ++ * + + Angle PSI THR 38 113.00 153.00 6 4.23 7.12 ++ ++ + * Angle PHI VAL 40 282.00 302.00 13 5.91 9.03 ++ ++ + + ++ ++++* Angle PHI SER 41 281.00 301.00 15 6.24 11.48 ++ ++++*+ +++++++ Angle PSI ALA 42 314.00 334.00 10 4.89 8.26 + ++ + + ++ + *+ Angle PHI VAL 47 286.00 306.00 8 4.29 8.80 *+++ + + + + Angle PSI VAL 47 304.00 324.00 11 5.52 16.54 ++ ++++ ++ ++* Angle PSI ILE 48 308.00 328.00 8 4.70 10.19 +++ * + +++ Angle PSI TRP 51 110.00 138.00 14 8.28 15.44 + + +++ ++++* +++ + Angle PSI ARG+ 53 314.00 334.00 6 3.96 8.01 + ++ +* + Angle PSI VAL 65 92.00 130.00 12 6.17 14.60 + + +++++ + +++* Angle PHI LYS+ 66 235.00 281.00 10 5.23 11.46 ++ +++ + +++* Angle PSI LYS+ 66 118.00 152.00 12 6.59 11.72 + ++ +*+ ++++++ Angle PHI LEU 67 223.00 259.00 11 5.42 10.91 ++ +++ +++++* Angle PSI LEU 67 135.00 155.00 18 8.06 11.77 ++++++++++ +++++*++ Angle PHI ILE 68 227.00 253.00 6 4.61 11.64 + +++ *+ Angle PSI ILE 68 110.00 146.00 9 4.41 13.77 +++ ++ + ++ * Angle PHI SER 69 218.00 274.00 10 6.70 16.47 +*+ ++ + ++ ++ Angle PSI LYS+ 72 116.00 150.00 11 7.24 20.13 ++ +* ++ +++++ Angle PHI VAL 73 244.00 278.00 10 5.90 16.53 *++++ ++ + + + Angle PSI SER 85 113.00 153.00 7 2.94 11.79 + ++ + + *+ Angle PHI LEU 90 254.00 298.00 10 5.85 16.69 ++ + +* ++++ + Angle PSI GLY 92 349.00 11.00 19 12.46 18.87 ++++++++++++++++ +*+ Angle PHI ALA 93 251.00 297.00 20 16.22 20.38 +++*++++++++++++++++ Angle PSI VAL 94 119.00 147.00 18 12.39 22.01 ++++ ++*+++++ ++++++ Angle PSI THR 95 113.00 139.00 20 15.93 29.84 ++++++*+++++++++++++ Angle PHI THR 96 246.00 294.00 20 16.62 27.74 +++++++++++++++++++* Angle PSI THR 96 116.00 146.00 20 23.59 29.60 +*++++++++++++++++++ Angle PHI MET 97 248.00 292.00 18 13.35 21.79 +*+ +++++++++++++++ Angle PSI MET 97 120.00 166.00 19 10.29 16.27 ++++++++++ ++++++*++ Angle PHI HIS+ 98 248.00 288.00 19 15.83 26.97 ++++++++* ++++++++++ Angle PSI HIS+ 98 121.00 149.00 20 18.96 24.78 +++++++++*++++++++++ Angle PHI VAL 99 242.00 268.00 20 19.68 25.50 ++++++++*+++++++++++ Angle PSI VAL 99 121.00 143.00 17 10.83 21.15 + +++++++* +++++ +++ Angle PHI ILE 100 227.00 273.00 9 5.62 12.50 ++ + + + ++ * + Angle PSI ILE 100 113.00 143.00 10 5.46 14.35 +++ + + *+ + ++ Angle PHI ILE 101 252.00 274.00 13 8.04 17.27 + ++ +++++ ++ + +* Angle PSI ILE 101 107.00 131.00 11 8.50 21.65 +++++++ ++ +* Angle PHI GLN 102 231.00 287.00 12 8.66 38.44 + +++ + + ++ *+++ Angle PSI GLN 102 122.00 152.00 17 10.43 19.24 +*++++++ ++++++ +++ Angle PHI VAL 105 255.00 287.00 12 6.69 16.13 + +* +++ ++++++ Angle PSI VAL 105 109.00 151.00 19 13.69 29.54 +++++++++++++++*+ ++ 143 violated distance constraints. 43 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.82 +/- 0.48 A (1.32..2.97 A) Average heavy atom RMSD to mean : 2.27 +/- 0.43 A (1.68..3.29 A)