Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 50.71 65 52.1 1.90 36 30.4 0.53 33 519.9 40.87 2 57.66 79 58.9 1.73 34 34.4 0.64 48 612.3 28.74 3 60.05 74 60.7 1.52 37 36.0 0.61 51 678.2 23.98 4 61.19 74 57.3 1.29 43 35.4 0.64 42 682.6 41.52 5 62.86 72 55.5 1.33 52 41.2 0.77 45 647.3 37.93 6 62.95 77 57.8 1.20 42 38.0 0.74 43 676.3 36.05 7 64.91 83 63.0 1.20 39 38.0 0.43 38 613.5 53.76 8 65.97 80 61.0 1.25 39 38.7 0.67 43 688.4 50.15 9 68.74 91 68.2 1.36 35 36.7 0.72 50 769.5 35.21 10 68.76 87 65.2 1.38 58 45.3 0.72 41 662.1 44.60 11 70.37 86 62.4 1.63 49 42.3 0.69 49 692.5 43.49 12 72.38 95 70.6 1.67 48 42.6 0.59 39 714.1 36.45 13 81.01 75 64.4 1.54 58 47.2 0.80 51 760.7 43.51 14 81.95 100 75.8 1.50 44 44.2 0.68 50 776.9 37.91 15 82.32 78 62.5 1.45 43 37.6 0.53 42 808.7 69.00 16 83.61 92 73.7 1.86 51 47.2 0.51 50 807.3 44.56 17 84.53 89 69.5 1.82 59 47.2 0.53 48 793.7 39.53 18 84.91 95 73.4 1.59 53 45.4 0.98 48 794.6 37.10 19 85.66 91 72.4 1.69 51 45.7 0.66 57 910.1 39.57 20 85.69 96 73.5 1.94 58 47.9 0.77 47 798.9 32.87 Ave 71.81 84 64.9 1.54 46 41.1 0.66 46 720.4 40.84 +/- 10.75 9 6.7 0.23 8 5.0 0.12 5 87.9 9.20 Min 50.71 65 52.1 1.20 34 30.4 0.43 33 519.9 23.98 Max 85.69 100 75.8 1.94 59 47.9 0.98 57 910.1 69.00 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QD1 LEU 74 - HB VAL 99 4.59 12 0.30 0.67 ++ ++ +++ *++ ++ # peak 51 # SUP 0.55 QD1 LEU 74 - HG3 ARG+ 84 # SUP 1.39 Upper HA ASN 89 - QG2 THR 106 3.39 11 0.35 0.80 +* ++++ +++ + + # peak 186 # SUP 2.04 HB2 SER 88 - QG2 THR 106 # SUP 0.29 Upper HA VAL 73 - HB3 PRO 104 4.05 9 0.35 1.28 + ++ ++ ++ *+ # peak 301 # SUP 1.81 HA VAL 73 - HB3 GLU- 75 # SUP 2.02 HA VAL 73 - HG2 PRO 104 # SUP 2.26 Upper HA ASN 89 - QG2 VAL 105 4.58 6 0.24 0.76 * + +++ + # peak 372 # SUP 5.91 QG2 VAL 87 - HA ASN 89 # SUP 5.88 HA VAL 73 - QG2 VAL 105 # SUP 1.22 Upper HG3 PRO 86 - QG2 VAL 87 3.58 7 0.25 0.88 *++ + + ++ # peak 391 # SUP 5.47 Upper HA VAL 73 - HG LEU 74 4.00 7 0.23 0.75 + + + + * ++ # peak 425 # SUP 4.60 HA VAL 73 - QG2 ILE 101 # SUP 2.44 QD1 LEU 9 - HA VAL 73 # SUP 1.06 Upper HA VAL 73 - HA VAL 94 3.66 9 0.33 0.89 * +++++ + + + # peak 526 # SUP 5.39 HA ASN 89 - HA THR 106 # SUP 2.60 Upper HB2 PRO 104 - HA THR 106 4.98 6 0.28 0.98 +++ + * + # peak 529 # SUP 0.76 HA THR 106 - HG3 LYS+ 120 # SUP 0.02 HB3 ARG+ 84 - HA THR 106 # SUP 0.02 Upper HA ASN 89 - QB ALA 91 3.83 12 0.37 0.82 ++ + ++ + +++*++ # peak 679 # SUP 4.66 HA GLU- 18 - QB ALA 91 # SUP 0.26 Upper HA ASN 89 - QB ALA 103 3.59 6 0.29 1.35 +++* + + # peak 719 # SUP 3.86 HA LEU 17 - QB ALA 103 # SUP 0.88 HA VAL 73 - QB ALA 103 # SUP 0.70 Upper HA SER 88 - HA ASN 89 4.67 10 0.35 0.68 +++* + ++ + + + # peak 756 # SUP 4.20 Upper HA GLU- 75 - QG2 ILE 101 4.84 8 0.22 0.83 + + +++ + * + # peak 759 # SUP 1.49 HA VAL 73 - QG2 ILE 101 # SUP 2.44 HA GLU- 18 - QG2 ILE 101 # SUP 1.29 HA ASN 89 - QG2 ILE 101 # SUP 1.69 Upper HB VAL 99 - QG2 ILE 100 3.76 9 0.40 1.82 ++ + + ++*++ # peak 781 # SUP 0.94 HB3 MET 97 - QG2 ILE 100 # SUP 0.29 HB3 ARG+ 22 - QG2 ILE 100 # SUP 0.02 Upper HA GLU- 56 - HA1 GLY 58 5.07 18 0.68 1.04 *+++++++++++ +++ +++ # peak 972 # SUP 3.35 Upper HA SER 85 - HB2 PRO 86 3.90 18 0.54 0.66 ++++++++++++ +++ ++* # peak 991 # SUP 3.76 HA SER 85 - HB3 PRO 86 # SUP 4.60 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA LYS+ 44 - QD1 ILE 68 5.07 6 0.21 0.67 + + +* + + # peak 1112 # SUP 1.18 Upper QD1 ILE 19 - HB3 MET 97 3.55 6 0.24 0.76 + *+ +++ # peak 1114 # SUP 3.04 QD1 ILE 19 - HB VAL 99 # SUP 0.95 Upper HG LEU 17 - HA LEU 90 3.76 11 0.44 1.86 +++++ +++ + * + # peak 1152 # SUP 2.88 HB3 LEU 17 - HA LEU 90 # SUP 4.25 Upper HN GLU- 10 - HA ALA 11 4.33 20 0.55 0.67 ++++++++++++++++++*+ # peak 1231 # SUP 1.39 Upper HA ASN 89 - HA ALA 91 5.37 17 0.54 0.82 ++++++*+++++++ + + + # peak 1246 # SUP 2.89 HA ALA 91 - HA ALA 93 # SUP 0.02 Upper QD1 ILE 101 - HA GLN 102 4.38 17 0.74 1.17 ++++++++++*+ ++++ + # peak 1262 # SUP 3.07 HA HIS+ 98 - QD1 ILE 101 # SUP 1.04 Upper HD3 PRO 86 - HA ASN 89 3.79 10 0.32 0.78 + + +*+ +++++ # peak 1287 # SUP 3.18 Upper HA ASN 89 - HD3 PRO 104 3.27 7 0.29 1.29 + ++*+ + + # peak 1325 # SUP 4.79 Upper HB3 LEU 67 - HB ILE 68 4.46 15 0.47 1.23 ++++ ++++ + + * ++++ # peak 1365 # SUP 4.63 Upper HB2 LEU 17 - HB3 GLU- 18 3.85 10 0.35 0.86 + ++ + ++ *++ + # peak 1396 # SUP 4.20 Upper HB ILE 19 - QE PHE 34 4.54 6 0.18 0.67 ++ + + * + # peak 1514 # SUP 2.82 HB ILE 19 - QD PHE 34 # SUP 2.67 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.49 HB ILE 19 - HZ PHE 34 # SUP 1.11 Upper HA ASN 89 - HB3 LEU 90 5.21 6 0.21 0.58 ++ + *+ + # peak 1522 # SUP 4.87 HB ILE 19 - HA MET 97 # SUP 0.59 Upper HG12 ILE 19 - HE2 LYS+ 20 4.99 7 0.25 0.85 + + +* + ++ # peak 1670 # SUP 2.89 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.66 HE2 LYS+ 20 - QG2 ILE 101 # SUP 0.77 Upper HB3 LEU 43 - HB2 LEU 67 5.15 6 0.19 0.76 + ++ + *+ # peak 1697 # SUP 2.09 HB2 LEU 43 - HB2 LEU 67 # SUP 2.71 Upper HB ILE 29 - HB ILE 48 4.53 13 0.38 0.78 +++*+ ++ ++++ ++ # peak 1723 # SUP 1.70 HB ILE 29 - HB3 GLU- 50 # SUP 0.33 HB2 GLN 16 - HB ILE 29 # SUP 0.24 HB2 LEU 23 - HB ILE 48 # SUP 0.02 Upper HG2 GLU- 18 - HA ASN 89 4.91 8 0.33 1.18 + + * + ++ ++ # peak 1818 # SUP 3.51 HA ASN 15 - HG2 GLU- 18 # SUP 0.67 Upper HG12 ILE 19 - HB3 LYS+ 20 4.54 6 0.21 0.78 + *++ + + # peak 1849 # SUP 3.38 HG12 ILE 19 - HB2 LYS+ 20 # SUP 3.33 QD1 ILE 19 - HB2 LYS+ 20 # SUP 3.23 QD1 ILE 19 - HB3 LYS+ 20 # SUP 2.14 Upper HB3 PRO 31 - HA ILE 68 4.88 11 0.31 0.68 +++ + +++ +++ * # peak 1893 # SUP 1.50 Upper HB3 MET 97 - HA VAL 99 5.11 10 0.33 0.87 + ++* + + ++ ++ # peak 1912 # SUP 1.03 HA LYS+ 66 - HB3 MET 97 # SUP 0.14 HB3 MET 97 - HA ILE 100 # SUP 0.64 HA VAL 73 - HB3 MET 97 # SUP 0.02 Upper HG3 GLU- 75 - HB VAL 99 4.68 6 0.24 0.86 + *++ + + # peak 1914 # SUP 1.04 HG3 GLU- 75 - HB3 MET 97 # SUP 0.52 HG3 GLU- 18 - HB3 MET 97 # SUP 0.37 HG3 GLU- 18 - HB VAL 99 # SUP 0.29 Upper HB3 LYS+ 72 - HN VAL 94 4.37 11 0.45 1.45 ++ +++ + + *+ + + # peak 1924 # SUP 4.95 Upper HB3 LYS+ 72 - QG1 VAL 94 4.03 12 0.42 1.44 + +++++ +* + ++ + # peak 1934 # SUP 4.21 HB3 LYS+ 72 - HG LEU 74 # SUP 1.42 HB3 LYS+ 72 - QB ALA 93 # SUP 1.07 Upper QD1 ILE 101 - HG2 GLN 102 4.72 15 0.50 0.98 +*++++++ +++ ++++ # peak 1936 # SUP 1.79 HG2 GLN 16 - QD1 LEU 23 # SUP 0.95 HG3 GLN 16 - QD1 LEU 23 # SUP 0.71 Upper HA ASN 89 - HG3 GLN 102 4.87 18 0.81 1.38 +++++++++*++++ + +++ # peak 1940 # SUP 3.25 Upper HG2 PRO 112 - HB2 LYS+ 113 3.50 10 0.23 0.36 + +++ + +* +++ # peak 1949 # SUP 1.76 Upper HB VAL 87 - HB2 SER 88 4.47 10 0.43 1.29 + + +++ ++ + *+ # peak 2031 # SUP 2.73 HB VAL 87 - HA ASN 89 # SUP 3.52 Upper HA VAL 73 - HB3 PRO 104 4.02 7 0.29 0.96 + + + +* ++ # peak 2066 # SUP 1.81 HA ASN 89 - HB3 PRO 104 # SUP 5.21 Upper HN ASN 89 - HB3 GLN 102 4.44 16 0.69 1.29 +++*+++++ ++ ++ +++ # peak 2173 # SUP 0.75 Upper HA ASN 89 - HB3 GLN 102 3.75 11 0.39 1.13 ++ +++ ++ *+ + + # peak 2181 # SUP 5.02 HA GLU- 18 - HB3 GLN 102 # SUP 1.16 Upper QG2 VAL 94 - HB THR 96 4.18 17 0.83 1.37 ++++++ +++++++ + +*+ # peak 2501 # SUP 1.48 QD1 ILE 19 - HB THR 96 # SUP 1.26 HG12 ILE 19 - HB THR 96 # SUP 0.92 Upper HB THR 96 - HA MET 97 5.18 10 0.34 0.73 ++++ ++* + + + # peak 2508 # SUP 0.71 Upper QD2 LEU 67 - HB ILE 68 3.93 12 0.36 0.91 + + ++ ++ + ++ +*+ # peak 2526 # SUP 5.37 HG LEU 74 - HG12 ILE 100 # SUP 4.10 Upper QD1 LEU 74 - HG12 ILE 100 5.08 15 0.57 1.14 ++ +*+ ++++ ++++++ # peak 2531 # SUP 1.34 Upper HA ASN 89 - HG LEU 90 5.05 9 0.32 1.16 + *++ ++ + + + # peak 2540 # SUP 3.53 HG LEU 74 - HA ASN 89 # SUP 1.50 Upper QD2 LEU 74 - HG12 ILE 101 3.59 6 0.19 1.03 +*+ + + + # peak 2676 # SUP 0.99 QD2 LEU 74 - HB ILE 100 # SUP 1.22 QD2 LEU 74 - HG3 ARG+ 84 # SUP 1.62 Upper HG2 LYS+ 20 - HG13 ILE 100 2.86 9 0.31 1.06 + *+ +++ + + + # peak 2783 # SUP 0.02 HG2 LYS+ 20 - HG LEU 74 # SUP 0.02 Upper QD1 ILE 68 - QG1 VAL 99 3.88 9 0.37 1.08 ++ +++ + *++ # peak 3020 # SUP 0.64 QG1 VAL 99 - QG2 ILE 101 # SUP 1.27 HG LEU 74 - QG1 VAL 99 # SUP 0.93 HG3 LYS+ 66 - QG1 VAL 99 # SUP 0.18 Upper HG3 MET 97 - QD1 ILE 100 5.33 10 0.29 0.87 + +++ ++ ++*+ # peak 3310 # SUP 0.66 Upper QD1 LEU 90 - QG2 VAL 105 2.40 14 0.58 1.73 +*+++++++ + ++ + + # peak 3350 # SUP 0.75 QD1 LEU 17 - QG2 VAL 87 # SUP 0.84 QG2 VAL 87 - QD1 LEU 90 # SUP 0.75 Upper QD2 LEU 17 - HA ASN 89 5.50 15 0.40 0.71 ++*++++ +++ ++ +++ # peak 3423 # SUP 4.53 Upper HG LEU 74 - HG12 ILE 100 4.49 7 0.22 0.68 + * +++ ++ # peak 3472 # SUP 4.10 QG2 VAL 99 - HG12 ILE 100 # SUP 1.12 QG2 VAL 73 - HG12 ILE 100 # SUP 0.47 Upper HG13 ILE 19 - HN ILE 68 5.23 11 0.32 0.89 + ++++ + *+ +++ # peak 3489 # SUP 3.36 Upper HN LEU 74 - HB2 PRO 104 5.24 6 0.24 1.30 + + ++* + # peak 3573 # SUP 3.48 HN GLU- 75 - HB2 PRO 104 # SUP 1.19 Upper HB2 GLU- 45 - HB VAL 62 3.18 10 0.38 1.03 + + + * ++ + +++ # peak 3580 # SUP 0.21 HB2 LEU 43 - HB VAL 62 # SUP 0.21 HB VAL 62 - HB VAL 65 # SUP 0.11 HA1 GLY 58 - HB VAL 62 # SUP 0.51 Upper QD1 ILE 48 - HG3 GLU- 56 5.50 8 0.21 0.74 + +++* + ++ # peak 3642 # SUP 1.02 HG13 ILE 48 - HG3 GLU- 56 # SUP 0.53 Upper HA LYS+ 44 - HG3 GLU- 45 5.22 6 0.17 0.55 ++ + + + * # peak 3645 # SUP 4.04 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.31 Upper HG3 GLU- 18 - HA GLN 102 5.26 6 0.14 0.58 + ++++ * # peak 3650 # SUP 1.13 HG3 GLU- 18 - HA ALA 33 # SUP 0.82 HG3 GLU- 18 - HA ASN 89 # SUP 2.79 HG3 GLU- 75 - HA HIS+ 98 # SUP 0.51 Upper HN LEU 43 - HB ILE 68 5.40 14 0.43 1.01 ++++++ ++ ++ *+++ # peak 3695 # SUP 3.80 HB ILE 68 - HN LYS+ 72 # SUP 0.13 Upper HB ILE 68 - HB3 SER 69 5.50 6 0.26 1.10 + ++ +* + # peak 3727 # SUP 2.82 Upper HA ASN 89 - HD2 PRO 104 2.40 6 0.25 1.36 + ++*+ + # peak 3765 # SUP 4.79 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 6 0.24 0.74 ++ +++ * # peak 3791 # SUP 1.23 Upper QD1 ILE 19 - HE2 LYS+ 20 5.50 7 0.24 0.73 + * + + + + + # peak 3793 # SUP 2.66 QD1 ILE 19 - HB2 PHE 34 # SUP 2.24 Upper HB2 LEU 67 - QD1 ILE 68 3.74 7 0.19 0.67 + +++ ++ * # peak 3797 # SUP 4.89 QD1 ILE 68 - HB3 MET 97 # SUP 3.13 Upper HA ILE 68 - QB ALA 70 5.50 11 0.33 0.90 ++ + +++ ++ + +* # peak 3811 # SUP 1.26 Upper HD3 PRO 31 - QD1 LEU 43 5.50 12 0.48 1.16 + + ++*+ +++ + ++ # peak 3830 # SUP 0.65 HA1 GLY 30 - QD1 LEU 43 # SUP 0.72 QD1 LEU 43 - HA1 GLY 71 # SUP 0.02 QD1 LEU 43 - HA VAL 62 # SUP 0.08 Upper HG3 GLU- 18 - QB ALA 103 4.53 8 0.33 1.11 ++ + ++ ++* # peak 3846 # SUP 2.23 Upper HG LEU 74 - QG2 VAL 94 4.08 9 0.30 1.00 +++ +* + + + + # peak 3853 # SUP 5.31 QB ALA 91 - QG2 VAL 94 # SUP 0.94 HG13 ILE 19 - QG2 VAL 94 # SUP 0.18 Upper QD1 LEU 9 - HA LEU 74 5.41 7 0.22 0.66 +++ +*+ + # peak 3868 # SUP 1.29 QD1 LEU 9 - HA LYS+ 44 # SUP 0.02 QD1 LEU 9 - HA ILE 48 # SUP 0.02 QD1 LEU 9 - HA ASN 89 # SUP 0.02 Upper QD1 ILE 19 - QD PHE 34 3.98 7 0.26 0.52 + + +* ++ + # peak 291 # SUP 4.32 HG12 ILE 19 - QD PHE 34 # SUP 2.79 Upper HD1 TRP 51 - HD2 PRO 52 4.65 7 0.22 0.84 +* + +++ + # peak 525 # SUP 2.74 HA ILE 48 - HD1 TRP 51 # SUP 1.19 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.03 8 0.26 1.08 + ++ + + +* + # peak 527 # SUP 0.02 HG3 PRO 31 - HN ILE 48 # SUP 0.02 Upper QD TYR 83 - HG3 ARG+ 84 4.58 9 0.36 1.32 ++ + + + ++ + * # peak 551 # SUP 0.02 QD TYR 83 - HB VAL 99 # SUP 0.02 HB2 HIS+ 8 - QD TYR 83 # SUP 0.02 QD TYR 83 - HB3 MET 126 # SUP 0.02 Upper QE PHE 21 - HB2 LEU 67 4.78 9 0.25 0.74 ++ + +++ * + + # peak 571 # SUP 2.29 QE PHE 21 - HB3 ARG+ 22 # SUP 1.06 Upper HA ILE 68 - HN ALA 70 4.62 20 0.62 0.80 +++++++++++++++++*++ # peak 3 # SUP 1.27 Upper HA ASN 89 - HN GLN 102 4.42 7 0.36 1.50 ++* ++++ # peak 45 # SUP 4.12 HA GLU- 18 - HN GLN 102 # SUP 1.76 HA VAL 73 - HN GLN 102 # SUP 1.36 Upper HG LEU 74 - HN ILE 101 4.32 10 0.33 1.18 + + +++++* + + # peak 54 # SUP 4.85 HB3 LEU 74 - HN ILE 101 # SUP 0.98 Upper QD1 ILE 19 - HN MET 97 3.87 7 0.30 1.36 ++ + + * + + # peak 69 # SUP 2.62 QG2 VAL 94 - HN MET 97 # SUP 1.00 HG12 ILE 19 - HN MET 97 # SUP 2.61 Upper HA VAL 73 - HN THR 95 4.29 16 0.77 1.90 *+ +++++++++ ++++ + # peak 97 # SUP 5.30 Upper HA ILE 48 - HN TRP 51 3.46 10 0.29 0.63 + + ++ + +++ *+ # peak 170 # SUP 2.25 HN TRP 51 - HD2 PRO 52 # SUP 3.07 Upper HN THR 96 - HB3 MET 97 4.81 9 0.40 1.53 ++ +++ *+++ # peak 191 # SUP 3.01 Upper HB2 GLN 16 - HN GLU- 18 4.15 12 0.35 0.80 ++ ++++++ * + + + # peak 200 # SUP 3.51 HB2 HIS+ 7 - HN GLU- 10 # SUP 0.02 Upper HN GLU- 56 - HA1 GLY 58 4.17 7 0.25 1.10 +++ + * ++ # peak 228 # SUP 2.31 Upper HA GLN 16 - HN GLU- 18 4.42 18 0.56 0.91 +++++++++*+++++ + ++ # peak 246 # SUP 3.28 HN GLU- 18 - HA ASN 89 # SUP 3.48 HA ASN 89 - HN GLU- 107 # SUP 1.36 Upper HA VAL 73 - HN ALA 93 4.55 17 0.77 1.52 ++*++++++++ + ++++ + # peak 296 # SUP 1.54 HA ASN 89 - HN ALA 93 # SUP 0.83 Upper HB2 LEU 74 - HN CYS 121 4.30 9 0.29 0.74 ++ + +* + + + + # peak 366 # SUP 1.86 HG LEU 74 - HN CYS 121 # SUP 2.20 HB2 LEU 74 - HN VAL 122 # SUP 1.62 HG LEU 74 - HN VAL 122 # SUP 1.97 Upper HB3 ARG+ 53 - HN LYS+ 55 3.60 10 0.37 0.90 +++* + + ++++ # peak 413 # SUP 1.82 Upper HB VAL 73 - HN VAL 94 3.62 6 0.23 1.24 + ++ + + * # peak 510 # SUP 2.83 HD3 LYS+ 72 - HN VAL 94 # SUP 1.43 Upper HN VAL 99 - QD1 ILE 101 4.84 8 0.28 1.27 ++ ++ + ++* # peak 541 # SUP 1.74 Upper HA ASN 89 - HN VAL 105 3.02 9 0.35 1.28 ++ + ++ + ++ * # peak 555 # SUP 4.30 HA VAL 73 - HN VAL 94 # SUP 7.00 HA VAL 73 - HN VAL 105 # SUP 2.78 Upper HG12 ILE 19 - HN SER 69 3.80 7 0.20 0.82 ++ + * +++ # peak 666 # SUP 0.56 HG LEU 67 - HN SER 69 # SUP 1.26 QD1 ILE 19 - HN SER 69 # SUP 0.08 Upper HA ASN 89 - HN THR 106 4.48 9 0.49 1.48 + + *+++ +++ # peak 702 # SUP 2.61 Upper HN LYS+ 81 - HG3 ARG+ 84 3.38 9 0.37 0.83 * +++ + + + + + # peak 718 # SUP 2.55 Upper HA ASN 89 - HN THR 106 4.15 14 0.40 0.81 ++++ ++ +++++ ++ * # peak 721 # SUP 2.61 HN LYS+ 81 - HA CYS 123 # SUP 0.75 HA ALA 103 - HN THR 106 # SUP 0.29 HA ASN 76 - HN LYS+ 81 # SUP 0.49 Upper HG LEU 43 - HN GLU- 45 4.25 19 0.64 1.15 ++++++++++++ +++++*+ # peak 752 # SUP 2.24 HN GLU- 45 - HB3 LEU 67 # SUP 0.08 Upper HN SER 88 - HA ASN 89 4.64 6 0.24 0.75 + + +*+ + # peak 770 # SUP 4.45 Upper HN THR 39 - HG LEU 43 3.93 11 0.38 1.33 +++* ++ + + + ++ # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.41 17 0.52 1.20 ++++++++ ++++*+ +++ # peak 808 # SUP 1.05 Upper HA2 GLY 26 - HN ASP- 28 3.33 15 0.47 1.19 + ++++++ +++++* ++ # peak 824 # SUP 1.56 HA1 GLY 26 - HN ASP- 28 # SUP 2.30 Upper HN ASP- 36 - HN ALA 37 4.28 7 0.17 0.39 ++ + + + +* # peak 838 # SUP 4.75 Upper HN GLU- 64 - HA VAL 65 4.32 7 0.22 1.07 ++ * + + + + # peak 892 # SUP 2.31 Upper HN ASP- 82 - HG3 ARG+ 84 3.87 6 0.20 0.47 + + +*+ + # peak 907 # SUP 3.82 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.78 Upper HN SER 41 - HA ALA 42 4.19 20 0.70 0.79 ++*+++++++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.25 20 0.70 0.93 +++++++*++++++++++++ # peak 942 # SUP 4.17 Upper HN ILE 48 - HB3 LYS+ 60 3.82 6 0.23 1.07 + +++ * + # peak 950 # SUP 0.60 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 HN ILE 48 - HB3 LEU 67 # SUP 0.02 Upper HD22 ASN 57 - HA1 GLY 58 4.07 8 0.27 0.87 +++ + ++* + # peak 964 # SUP 2.91 Upper HA ASN 89 - HN GLY 92 5.11 13 0.51 1.59 + ++ ++ ++++++*+ # peak 1023 # SUP 2.93 Upper HB2 PRO 59 - HN THR 61 3.96 6 0.21 0.66 ++ * ++ + # peak 1037 # SUP 2.39 HN THR 61 - HB2 LYS+ 66 # SUP 1.39 HB3 PRO 59 - HN THR 61 # SUP 1.74 Upper HE1 TRP 51 - HN GLY 58 4.55 7 0.24 0.79 + +* ++ + + # peak 1066 # SUP 1.06 Upper HN GLY 71 - QG2 VAL 94 3.85 6 0.23 0.81 + + + *++ # peak 1074 # SUP 1.70 QD1 ILE 19 - HN GLY 71 # SUP 1.13 HG12 ILE 19 - HN GLY 71 # SUP 0.51 Upper HD3 PRO 31 - HN LYS+ 32 4.67 20 0.53 0.56 ++++++++*+++++++++++ # peak 1102 # SUP 2.86 HA1 GLY 30 - HN LYS+ 32 # SUP 2.30 Upper HA ASN 15 - HN LEU 17 5.50 8 0.28 0.81 + *+++ + ++ # peak 1149 # SUP 3.15 HN LEU 17 - HA ASN 89 # SUP 3.41 Angle PSI LEU 17 116.00 146.00 9 4.53 16.35 + * + + + +++ + Angle PHI ILE 19 239.00 273.00 11 5.65 14.73 + ++ ++ ++++ *+ Angle PHI LYS+ 20 204.00 242.00 7 4.12 15.29 + + +* + + + Angle PSI PHE 21 106.00 132.00 10 4.54 22.62 ++ ++ ++++ *+ Angle PSI THR 24 313.00 345.00 6 3.17 12.88 *+ + + + + Angle PHI ASP- 28 210.00 256.00 13 7.90 21.81 + ++ +++ ++ ++* ++ Angle PSI ASP- 28 127.00 157.00 6 3.57 26.57 + + ++ +* Angle PSI PRO 31 128.00 150.00 15 8.93 28.30 ++ ++++++++++ +*+ Angle PHI LYS+ 32 205.00 253.00 16 7.16 15.24 ++++++++ ++ +++ +*+ Angle PSI LYS+ 32 137.00 157.00 16 8.65 25.06 ++++++ +++ ++ *++++ Angle PHI ALA 33 246.00 278.00 17 11.31 25.21 ++++++++++ + +*++++ Angle PSI THR 38 113.00 153.00 13 6.49 11.65 ++++ + * + + +++ ++ Angle PHI VAL 40 282.00 302.00 15 6.39 13.25 ++*++++++++ +++ + Angle PHI SER 41 281.00 301.00 17 8.66 17.89 ++++++++ ++ +*+ ++++ Angle PHI ALA 42 282.00 302.00 7 5.55 20.06 ++ + + + *+ Angle PSI ALA 42 314.00 334.00 11 5.32 10.31 ++ + + ++ ++ *+ + Angle PHI LEU 43 283.00 303.00 6 3.48 15.57 + + ++ + * Angle PSI LEU 43 314.00 338.00 6 4.10 17.52 +* + +++ Angle PHI LYS+ 44 263.00 301.00 7 3.08 10.29 +++ + + * + Angle PHI GLU- 45 283.00 303.00 10 5.58 14.60 ++ + + + +++* + Angle PHI THR 46 286.00 306.00 6 4.26 27.25 +* + + ++ Angle PSI THR 46 307.00 333.00 7 5.07 35.21 ++ + * + + + Angle PHI VAL 47 286.00 306.00 13 8.43 29.65 +++++ +* ++ ++++ Angle PSI VAL 47 304.00 324.00 8 5.70 29.60 +* + + ++++ Angle PSI ILE 48 308.00 328.00 7 3.43 9.65 + ++ + ++ * Angle PSI TRP 51 110.00 138.00 6 4.65 22.08 + + *+++ Angle PSI ARG+ 53 314.00 334.00 17 18.55 30.83 ++ +*+++ ++++++++++ Angle PHI GLU- 54 256.00 286.00 17 13.26 25.97 ++ +*+++++++++ ++++ Angle PSI GLU- 54 331.00 13.00 8 5.22 18.27 + + ++++ +* Angle PSI VAL 65 92.00 130.00 18 10.14 24.34 +++++++++++++ ++ +*+ Angle PHI LYS+ 66 235.00 281.00 17 10.36 19.93 +++++++++++++ + +*+ Angle PSI LEU 67 135.00 155.00 15 11.84 28.47 +++++ ++ +++++++* Angle PHI ILE 68 227.00 253.00 7 5.95 22.68 + + ++*+ + Angle PSI ILE 68 110.00 146.00 14 8.74 27.58 +++*++ + ++ ++++ + Angle PHI SER 69 218.00 274.00 7 5.34 21.44 + + + + * ++ Angle PSI SER 69 110.00 134.00 17 10.39 19.63 +++ + +++++++ *+++++ Angle PSI LYS+ 72 116.00 150.00 14 11.16 69.00 +++++++++ + * ++ + Angle PHI VAL 73 244.00 278.00 12 6.20 25.81 + + + ++++ + ++ +* Angle PSI VAL 73 107.00 137.00 9 6.50 23.07 + + + + +*+++ Angle PSI LEU 90 119.00 151.00 6 4.34 18.08 + *+ + ++ Angle PSI GLY 92 349.00 11.00 7 5.06 18.02 + + ++ * ++ Angle PHI ALA 93 251.00 297.00 14 7.11 17.66 ++++++*+++ ++ + + Angle PSI ALA 93 109.00 151.00 12 9.24 28.54 ++ ++ +++++++* Angle PHI VAL 94 245.00 279.00 13 10.37 31.46 + ++ ++ ++++++*+ Angle PSI VAL 94 119.00 147.00 16 17.48 39.57 + ++++++++ +++++ *+ Angle PSI THR 95 113.00 139.00 13 9.80 48.11 + +++ ++ ++*++++ Angle PHI THR 96 246.00 294.00 15 12.03 44.33 + ++++ +++++ *++ ++ Angle PSI THR 96 116.00 146.00 20 29.08 50.15 +++++++*++++++++++++ Angle PHI MET 97 248.00 292.00 20 25.51 38.03 ++++++++++*+++++++++ Angle PSI MET 97 120.00 166.00 12 10.91 28.01 ++++*+ ++++ + + Angle PHI HIS+ 98 248.00 288.00 11 11.06 25.96 ++++*+ + + +++ Angle PSI HIS+ 98 121.00 149.00 17 25.94 53.76 ++++ *+++ +++++++++ Angle PHI VAL 99 242.00 268.00 20 18.16 41.48 ++++++*+++++++++++++ Angle PSI VAL 99 121.00 143.00 19 17.23 41.52 +++*++++++++++ +++++ Angle PHI ILE 100 227.00 273.00 11 8.98 31.18 ++*+++ + + ++ + Angle PSI ILE 100 113.00 143.00 11 10.77 36.39 +++ ++++ +*++ Angle PHI ILE 101 252.00 274.00 14 13.21 37.10 ++ + ++++++ ++*++ Angle PSI ILE 101 107.00 131.00 19 19.59 36.74 ++++++++++++ ++*++++ Angle PHI GLN 102 231.00 287.00 14 19.48 44.56 +++ ++ +++++ + * ++ Angle PSI GLN 102 122.00 152.00 11 7.49 21.54 + ++ +++ *++ ++ Angle PHI VAL 105 255.00 287.00 14 9.01 23.76 +++ + +++ ++++*++ Angle PSI VAL 105 109.00 151.00 13 14.05 38.44 +++ ++++ +*++ ++ 116 violated distance constraints. 62 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 4.77 +/- 1.60 A (2.81..8.03 A) Average heavy atom RMSD to mean : 5.39 +/- 1.62 A (3.36..8.71 A)