Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 86.29 88 69.6 1.40 56 42.4 0.51 45 796.5 40.70 2 93.59 84 67.6 1.91 55 40.6 0.88 50 924.2 40.85 3 99.02 84 68.0 1.59 66 49.0 0.77 52 899.3 77.12 4 100.97 87 73.0 1.78 62 46.3 0.79 55 956.8 42.13 5 103.34 86 70.6 1.85 69 51.7 0.78 46 901.2 37.13 6 103.71 92 73.8 1.77 72 48.1 0.65 38 815.2 44.64 7 104.21 99 79.5 1.93 69 51.4 0.69 50 836.0 34.96 8 104.52 90 71.2 1.84 81 51.6 0.80 43 796.9 47.24 9 105.02 80 69.1 1.54 82 53.9 0.57 47 911.6 56.63 10 105.43 92 74.3 2.02 81 53.6 0.85 53 893.3 49.23 11 106.15 92 75.6 1.62 78 54.6 0.77 44 854.2 55.31 12 106.54 86 70.7 1.61 80 53.3 0.67 50 919.1 37.89 13 106.72 88 72.3 1.67 83 57.7 0.59 49 931.8 46.16 14 107.85 82 68.3 1.89 94 59.6 0.66 48 924.7 49.20 15 108.44 92 73.0 1.81 84 58.1 0.84 51 908.1 41.21 16 109.70 97 79.2 2.29 84 55.3 0.70 47 754.7 73.06 17 109.97 107 82.6 2.62 83 59.8 0.77 46 799.3 32.73 18 110.30 90 72.6 2.25 90 51.0 0.78 41 807.4 81.82 19 112.49 100 79.3 2.47 92 60.8 0.68 53 779.1 30.58 20 113.53 108 79.7 1.39 91 63.2 1.07 45 878.8 53.61 Ave 104.89 91 73.5 1.86 78 53.1 0.74 48 864.4 48.61 +/- 6.20 7 4.4 0.33 11 5.8 0.12 4 59.3 13.97 Min 86.29 80 67.6 1.39 55 40.6 0.51 38 754.7 30.58 Max 113.53 108 82.6 2.62 94 63.2 1.07 55 956.8 81.82 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 HD3 PRO 52 - QD1 LEU 74 4.63 7 0.20 0.78 + ++ +* + + # peak 119 # SUP 4.61 Upper QG2 VAL 94 - HN THR 96 4.03 6 0.17 0.66 + + ++ +* # peak 157 # SUP 2.88 QG2 VAL 94 - HN MET 97 # SUP 0.76 Upper HE21 GLN 16 - QB ALA 103 3.60 6 0.17 0.62 ++* + + + # peak 165 # SUP 1.98 HZ2 TRP 51 - QB ALA 103 # SUP 1.05 HE22 GLN 102 - QB ALA 103 # SUP 1.80 HE ARG+ 53 - QB ALA 103 # SUP 0.95 QD PHE 34 - QB ALA 103 # SUP 0.95 QE PHE 34 - QB ALA 103 # SUP 0.62 Upper HE21 GLN 16 - QB ALA 103 4.62 6 0.17 0.89 + +++ +* # peak 167 # SUP 1.98 QE PHE 21 - QB ALA 103 # SUP 0.83 Upper HA VAL 73 - HN VAL 94 3.57 8 0.27 1.17 ++* + ++ + + # peak 287 # SUP 5.81 HA VAL 73 - HN THR 106 # SUP 1.75 HA VAL 73 - HN VAL 105 # SUP 3.00 Upper HD3 PRO 52 - QG1 VAL 94 4.69 15 0.78 2.15 +++++ ++++ +++++* # peak 294 # SUP 2.77 HA ASN 15 - QG1 VAL 94 # SUP 0.26 Upper HD3 PRO 52 - QG2 THR 95 4.46 12 0.44 1.28 +*+++ ++ + + +++ # peak 300 # SUP 2.51 HD3 PRO 52 - QG2 THR 96 # SUP 0.51 HB3 PRO 52 - QG2 THR 96 # SUP 0.75 HB3 PRO 52 - QG2 THR 95 # SUP 0.66 Upper HA VAL 73 - HB3 GLU- 75 3.89 15 0.53 1.24 + ++++++ *+++++++ # peak 301 # SUP 2.64 HA VAL 73 - HB3 PRO 104 # SUP 1.10 HD3 PRO 52 - HA VAL 73 # SUP 3.56 Upper HA VAL 73 - QG2 VAL 105 4.40 10 0.42 1.16 +++++ + + * + + # peak 372 # SUP 1.70 HD3 PRO 52 - QG2 VAL 105 # SUP 2.98 Upper QG2 VAL 105 - HA GLU- 107 4.30 10 0.46 1.22 + +++ + ++* + + # peak 440 # SUP 0.57 HD3 PRO 52 - QG2 VAL 105 # SUP 2.98 HA MET 97 - QG2 VAL 105 # SUP 0.42 Upper HD3 PRO 52 - QB ALA 103 3.61 6 0.22 1.30 + + +* + + # peak 587 # SUP 5.75 HA PRO 52 - QB ALA 103 # SUP 1.51 Upper HD3 PRO 52 - QG2 ILE 101 4.65 6 0.34 1.22 ++ + + +* # peak 759 # SUP 3.87 HD3 PRO 52 - HG3 LYS+ 66 # SUP 1.44 HA GLU- 54 - QG2 ILE 101 # SUP 0.13 Upper HD3 PRO 52 - QG2 ILE 101 4.44 19 0.87 1.66 +++++++++*++++++ +++ # peak 760 # SUP 3.87 Upper QG2 ILE 48 - HA TRP 51 4.28 7 0.20 0.58 ++ + + + +* # peak 952 # SUP 0.75 QG2 ILE 48 - HD3 PRO 52 # SUP 2.37 QG2 ILE 48 - HA VAL 73 # SUP 0.49 Upper QG2 ILE 48 - HG LEU 74 4.29 6 0.28 1.14 + + * + ++ # peak 955 # SUP 1.30 QG2 ILE 48 - QB ALA 70 # SUP 1.63 QG2 ILE 48 - HB3 LEU 67 # SUP 1.39 QG2 ILE 48 - HG3 PRO 52 # SUP 0.91 Upper QG1 VAL 13 - HE21 GLN 16 4.79 6 0.22 0.90 * ++ + + + # peak 977 # SUP 2.30 QG1 VAL 13 - HE3 TRP 51 # SUP 2.27 Upper QG1 VAL 13 - HD3 PRO 52 4.66 6 0.20 0.90 + ++ + * + # peak 988 # SUP 1.21 HA LEU 23 - QD1 ILE 29 # SUP 0.62 QG1 VAL 13 - HD3 ARG+ 53 # SUP 0.34 Upper HA SER 85 - HB2 PRO 86 3.75 20 0.67 0.84 +*++++++++++++++++++ # peak 991 # SUP 4.04 HA SER 85 - HB3 PRO 86 # SUP 4.86 HD3 PRO 52 - HA GLU- 75 # SUP 2.35 HA GLU- 56 - HA1 GLY 58 # SUP 2.14 Upper HE21 GLN 16 - HA GLU- 18 4.66 8 0.35 1.25 + + + * ++ ++ # peak 1009 # SUP 1.92 HA GLU- 18 - QE PHE 34 # SUP 0.80 HA GLU- 18 - HZ PHE 34 # SUP 0.77 HE21 GLN 16 - HA GLU- 75 # SUP 0.97 HA GLU- 18 - HZ2 TRP 51 # SUP 0.13 Upper HA VAL 73 - HA GLU- 75 3.41 20 0.82 0.87 ++++++++*+++++++++++ # peak 1014 # SUP 3.04 HA SER 85 - HA PRO 86 # SUP 1.90 HA GLU- 18 - HD3 PRO 52 # SUP 4.84 HD3 PRO 52 - HA GLU- 75 # SUP 2.35 HA ARG+ 84 - HA PRO 86 # SUP 0.70 Upper HB2 PRO 59 - HA LYS+ 60 3.78 7 0.17 0.41 + + ++ * ++ # peak 1101 # SUP 2.10 HB3 PRO 59 - HA LYS+ 60 # SUP 2.46 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.55 Upper HN LEU 17 - QD1 ILE 19 4.94 9 0.25 0.71 + + + ++ + + *+ # peak 1106 # SUP 4.03 QD1 ILE 19 - HN PHE 21 # SUP 2.02 Upper HD3 PRO 52 - QD1 ILE 68 4.83 6 0.23 0.81 + ++ + *+ # peak 1113 # SUP 6.00 Upper QD1 ILE 48 - HD3 PRO 52 4.51 9 0.28 0.98 + *+ + + + + ++ # peak 1132 # SUP 2.24 Upper QD1 ILE 48 - HG12 ILE 68 3.99 7 0.28 1.54 ++ + *+ + + # peak 1155 # SUP 0.39 QD1 ILE 48 - HG LEU 74 # SUP 1.29 Upper HN GLU- 10 - HA ALA 11 4.16 20 0.69 0.72 *+++++++++++++++++++ # peak 1231 # SUP 1.84 Upper HZ3 TRP 51 - QD1 ILE 101 4.95 10 0.49 1.54 + ++ + ++* + ++ # peak 1261 # SUP 1.68 Upper QD1 ILE 101 - HA GLN 102 4.21 8 0.30 0.91 *++ + ++ ++ # peak 1262 # SUP 2.65 HA HIS+ 98 - QD1 ILE 101 # SUP 2.43 Upper HD3 PRO 52 - QD1 ILE 101 4.56 13 0.46 1.07 * + + ++ ++++++++ # peak 1268 # SUP 5.61 Upper HD3 PRO 52 - HD3 PRO 104 3.14 14 0.62 1.24 + ++++ + ++++*+++ # peak 1325 # SUP 4.82 Upper HB3 LEU 67 - HG LEU 74 4.28 12 0.36 0.87 + + ++++ + + *+++ # peak 1365 # SUP 7.58 HB3 LEU 67 - HB ILE 68 # SUP 2.34 Upper HD3 PRO 52 - HN ILE 68 4.55 14 0.85 1.91 +*+ ++++ +++ + +++ # peak 1674 # SUP 6.40 HD3 PRO 52 - HN GLN 102 # SUP 3.43 Upper HD3 PRO 52 - HB ILE 68 4.27 12 0.48 1.06 ++ + +++ +++* ++ # peak 1694 # SUP 7.88 HB ILE 68 - HB3 GLU- 75 # SUP 0.77 Upper HD3 PRO 52 - QG2 ILE 101 3.88 14 0.39 0.76 ++ ++ +*++++++ ++ # peak 1711 # SUP 3.87 HD3 PRO 52 - QG2 VAL 94 # SUP 4.01 QD1 ILE 19 - HD3 PRO 52 # SUP 3.53 HG12 ILE 19 - HD3 PRO 52 # SUP 3.38 QG2 ILE 48 - HD3 PRO 52 # SUP 2.37 HD3 PRO 52 - HG LEU 67 # SUP 5.13 Upper HG13 ILE 48 - HD3 PRO 52 4.82 14 0.57 1.58 ++ ++++++ +++* ++ # peak 1807 # SUP 2.12 Upper HB3 LYS+ 20 - HA2 GLY 30 4.71 6 0.19 1.02 + ++ ++ * # peak 1829 # SUP 2.68 HB2 LYS+ 20 - HA2 GLY 30 # SUP 3.13 HB3 LYS+ 20 - HA PRO 31 # SUP 2.86 HB2 LYS+ 20 - HA PRO 31 # SUP 2.62 HB3 LYS+ 20 - HD3 PRO 52 # SUP 2.00 HB2 LYS+ 20 - HD3 PRO 52 # SUP 1.99 Upper HN GLU- 50 - HD3 PRO 52 4.67 20 0.89 1.39 +++++++++++++++++++* # peak 1923 # SUP 3.02 HG2 GLN 16 - HN VAL 99 # SUP 0.79 HG3 GLN 16 - HN VAL 99 # SUP 0.70 HN VAL 99 - HG2 GLN 102 # SUP 0.48 HD3 PRO 52 - HN VAL 99 # SUP 0.45 Upper HB3 LYS+ 72 - HN VAL 94 4.20 11 0.45 1.03 +++* ++ ++ +++ # peak 1924 # SUP 3.41 HD3 PRO 52 - HN VAL 105 # SUP 3.61 HD3 PRO 52 - HN LEU 67 # SUP 4.56 HD3 PRO 52 - HN VAL 94 # SUP 2.42 HN SER 49 - HD3 PRO 52 # SUP 2.65 Upper HD3 PRO 52 - HN VAL 105 4.86 15 0.53 1.14 ++ ++ +++ +*+ ++++ + # peak 2138 # SUP 3.61 HB2 GLN 16 - HN ALA 33 # SUP 0.35 HD3 PRO 52 - HN VAL 94 # SUP 2.42 HN ALA 33 - HD3 PRO 52 # SUP 0.36 Upper HD3 PRO 52 - HN SER 69 4.37 7 0.22 1.05 + + * +++ + # peak 2155 # SUP 4.96 HD3 PRO 52 - HN THR 95 # SUP 4.46 Upper HN GLN 16 - HD3 PRO 52 4.26 14 0.63 1.45 ++++ *+++++++++ # peak 2173 # SUP 4.75 HD3 PRO 52 - HN VAL 99 # SUP 0.45 HN VAL 99 - HB3 GLN 102 # SUP 0.66 HN GLN 16 - HB3 GLN 102 # SUP 0.11 HN ALA 91 - HB3 GLU- 109 # SUP 0.02 Upper HD3 PRO 52 - HN VAL 105 4.93 8 0.24 0.80 + ++ + +*+ + # peak 2283 # SUP 3.61 HD3 PRO 52 - HN LEU 67 # SUP 4.56 HD3 PRO 52 - HN VAL 94 # SUP 2.42 HN SER 49 - HD3 PRO 52 # SUP 2.65 HD3 PRO 52 - HN THR 106 # SUP 3.38 Upper HG12 ILE 19 - HD3 PRO 52 3.99 9 0.28 1.04 + + + ++ + ++ * # peak 2495 # SUP 3.38 HB3 GLU- 18 - HG12 ILE 19 # SUP 1.64 HB2 GLU- 18 - HG12 ILE 19 # SUP 1.65 Upper HG13 ILE 68 - HG LEU 74 3.75 8 0.34 0.96 +* + + + + + + # peak 2497 # SUP 4.47 HG12 ILE 68 - HG LEU 74 # SUP 3.49 QD1 LEU 67 - HG LEU 74 # SUP 5.23 Upper HB THR 96 - HA MET 97 4.98 10 0.26 0.84 + * ++ + + ++++ # peak 2508 # SUP 0.72 Upper QD2 LEU 67 - QG2 ILE 68 4.04 7 0.25 1.19 +* + ++ + + # peak 2530 # SUP 1.72 Upper HG3 ARG+ 84 - HA SER 85 4.63 7 0.35 1.00 + ++ + ++ * # peak 2535 # SUP 1.05 Upper HD3 PRO 52 - HG2 PRO 104 4.44 6 0.21 1.11 + * ++ + + # peak 2536 # SUP 5.23 Upper HD3 PRO 52 - HG3 ARG+ 53 4.36 12 0.45 0.92 *++ +++ + ++++ + # peak 2547 # SUP 3.98 Upper HD3 PRO 52 - HG12 ILE 101 4.37 8 0.29 0.90 * +++ + + + + # peak 2557 # SUP 3.31 HG3 ARG+ 53 - HG12 ILE 101 # SUP 2.12 Upper HD3 PRO 52 - HG LEU 74 3.34 17 0.57 0.99 +*+++++++++++ ++ ++ # peak 2571 # SUP 6.35 HG2 LYS+ 66 - HG LEU 74 # SUP 5.03 HD3 LYS+ 66 - HG LEU 74 # SUP 3.16 Upper HG3 PRO 52 - HG3 ARG+ 53 3.95 10 0.59 1.89 ++++ + ++ * + + # peak 2574 # SUP 1.31 HG3 ARG+ 53 - HG LEU 74 # SUP 1.37 HG3 ARG+ 53 - QB ALA 70 # SUP 0.41 Upper HG LEU 17 - HG LEU 74 3.69 8 0.32 1.78 +++ + + +*+ # peak 2630 # SUP 6.28 Upper QD1 LEU 17 - HD3 PRO 52 4.08 7 0.26 1.12 * + ++ +++ # peak 2698 # SUP 7.51 Upper QD2 LEU 17 - HD3 PRO 52 4.04 7 0.36 1.15 + + + + * + + # peak 2702 # SUP 7.25 HB2 GLN 16 - QD2 LEU 17 # SUP 3.11 Upper QD2 LEU 23 - HN ILE 29 4.68 13 0.49 1.19 + ++ ++ +* + +++++ # peak 2865 # SUP 1.53 Upper HA ASN 15 - QD2 LEU 23 4.91 7 0.24 0.72 ++ + +*+ + # peak 2866 # SUP 1.53 QD2 LEU 23 - HD3 PRO 52 # SUP 2.27 Upper QG1 VAL 99 - QD1 ILE 101 3.81 7 0.25 1.11 ++ +*+ + + # peak 3024 # SUP 1.91 Upper QD1 LEU 17 - HG LEU 74 2.40 9 0.38 1.17 * + + + + +++ + # peak 3350 # SUP 3.99 QD1 LEU 17 - HG13 ILE 68 # SUP 2.44 QD1 LEU 17 - QD1 LEU 67 # SUP 0.52 Upper QD1 LEU 23 - QG2 ILE 29 3.77 12 0.41 1.15 + +++++ ++ * +++ # peak 3371 # SUP 1.22 QD1 LEU 17 - QD1 LEU 23 # SUP 1.15 QD1 LEU 23 - HG12 ILE 29 # SUP 0.60 Upper HG2 GLN 16 - QD1 LEU 23 4.42 6 0.17 0.67 + * + ++ + # peak 3374 # SUP 2.56 HG3 GLN 16 - QD1 LEU 23 # SUP 2.45 QD1 LEU 23 - HD3 PRO 52 # SUP 3.48 Upper HA ASN 15 - QD1 LEU 23 4.34 10 0.40 1.10 + * + + + + ++++ # peak 3376 # SUP 1.91 QD1 LEU 23 - HD3 PRO 52 # SUP 3.48 Upper HG2 PRO 31 - HA PHE 34 5.34 19 0.72 1.32 ++++++*++++++++++++ # peak 3432 # SUP 0.74 HG2 PRO 31 - HA ILE 68 # SUP 0.02 Upper HD3 PRO 52 - QD2 LEU 67 5.37 7 0.19 0.87 +*+ + + + + # peak 3482 # SUP 4.81 QD2 LEU 67 - HB3 SER 69 # SUP 0.47 Upper HN GLU- 18 - HD3 PRO 52 4.80 19 1.16 2.02 +++++++++*+++ ++++++ # peak 3514 # SUP 5.57 Upper QG2 ILE 19 - HD3 PRO 52 5.17 12 0.55 2.25 + + ++ ++ + +++* + # peak 3623 # SUP 3.13 HG2 GLN 16 - QG2 ILE 19 # SUP 0.23 Upper HN GLU- 18 - HD3 PRO 52 5.40 8 0.26 0.86 + ++ +++ *+ # peak 3630 # SUP 5.57 HD3 PRO 52 - HN LEU 74 # SUP 3.79 Upper HD22 ASN 15 - HD3 PRO 52 5.49 7 0.27 0.74 + + ++ ++ * # peak 3681 # SUP 2.17 QD PHE 21 - HD3 PRO 52 # SUP 0.21 Upper HE22 GLN 16 - HB ILE 68 5.19 6 0.18 0.89 * +++ + + # peak 3695 # SUP 4.70 Upper HE21 GLN 16 - HB ILE 68 5.50 9 0.32 1.22 + ++ ++ + * ++ # peak 3696 # SUP 5.40 Upper HD3 PRO 52 - HA SER 69 5.23 10 0.61 1.86 +++ +++ * +++ # peak 3707 # SUP 4.27 HD3 PRO 52 - HA THR 95 # SUP 3.12 HA ILE 19 - HD3 PRO 52 # SUP 3.67 Upper HD3 PRO 52 - HD2 PRO 104 2.40 12 0.49 1.32 ++ + +++ + +*+ ++ # peak 3765 # SUP 4.82 Upper HD3 PRO 52 - QD1 ILE 100 5.35 8 0.33 1.22 + + ++ + * + + # peak 3783 # SUP 1.57 HA ARG+ 53 - QD1 ILE 100 # SUP 0.31 QD1 ILE 100 - HB THR 106 # SUP 0.28 HB2 SER 88 - HG3 LYS+ 111 # SUP 0.02 QD1 ILE 100 - HA VAL 105 # SUP 0.19 Upper HA ILE 68 - QB ALA 70 5.50 7 0.36 1.30 + + + ++ +* # peak 3811 # SUP 1.19 Upper HD3 PRO 52 - QG1 VAL 94 3.73 10 0.44 1.43 + + *+ + +++ ++ # peak 3849 # SUP 2.77 QG1 VAL 94 - HB VAL 105 # SUP 0.27 QG1 VAL 94 - HG3 PRO 104 # SUP 0.66 Upper HB3 LYS+ 72 - QG2 VAL 94 3.76 10 0.32 1.07 + + + +++ + ++ * # peak 3852 # SUP 4.11 HD3 PRO 52 - QG2 VAL 94 # SUP 4.01 QG2 VAL 94 - HB2 PRO 104 # SUP 0.44 Upper HG LEU 74 - QG2 VAL 94 3.92 13 0.44 1.10 ++ +*++ +++++ ++ # peak 3853 # SUP 4.56 QB ALA 91 - QG2 VAL 94 # SUP 0.98 Upper HD22 ASN 15 - QB ALA 103 5.00 7 0.28 1.05 + ++ * + + + # peak 3878 # SUP 1.24 QD PHE 21 - QB ALA 103 # SUP 1.00 HZ PHE 21 - QB ALA 103 # SUP 1.08 Upper QE PHE 21 - QG2 ILE 29 4.86 7 0.21 0.87 + + ++ + * + # peak 322 # SUP 2.04 QE PHE 21 - HG12 ILE 29 # SUP 1.09 QD1 LEU 17 - QE PHE 21 # SUP 0.24 Upper HE21 GLN 16 - HG12 ILE 19 5.14 6 0.21 1.04 ++ *+ + + # peak 540 # SUP 3.56 HE21 GLN 16 - QD1 ILE 19 # SUP 3.69 HE21 GLN 16 - HG LEU 67 # SUP 3.73 HE21 GLN 16 - QG2 ILE 101 # SUP 0.70 Upper QG2 ILE 19 - QD PHE 34 5.50 6 0.17 0.50 * + + + + + # peak 563 # SUP 2.99 Upper HA ILE 68 - HN ALA 70 4.59 20 0.61 0.81 ++++++++++*+++++++++ # peak 3 # SUP 2.18 Upper HB2 HIS+ 7 - HN LEU 23 4.63 14 0.56 1.24 * + + ++ ++++++++ + # peak 21 # SUP 0.02 HN LEU 23 - HB3 GLU- 50 # SUP 0.02 HN LEU 23 - HD3 PRO 52 # SUP 1.50 HB2 GLN 16 - HN LEU 23 # SUP 0.02 HN LEU 23 - HB ILE 48 # SUP 0.02 HN LEU 23 - HB VAL 94 # SUP 0.02 Upper HN LYS+ 66 - HG3 LYS+ 66 3.80 8 0.24 1.05 +* + + + ++ + # peak 24 # SUP 3.76 HN LYS+ 66 - HG LEU 67 # SUP 1.36 Upper HN ALA 103 - HA PRO 104 4.06 11 0.33 0.73 ++ + + + +++ +*+ # peak 46 # SUP 1.50 HD3 PRO 52 - HN ALA 103 # SUP 3.27 HA PRO 52 - HN ALA 103 # SUP 1.77 Upper HD3 PRO 52 - HN ALA 103 4.79 12 0.73 1.83 ++ + + + +++++ *+ # peak 61 # SUP 3.27 HA ASN 15 - HN ALA 103 # SUP 0.75 Upper HA VAL 73 - HN THR 95 3.23 18 0.99 1.75 ++++*+++++ +++++ +++ # peak 91 # SUP 4.37 HA PRO 52 - HN THR 95 # SUP 1.27 HD3 PRO 52 - HN THR 95 # SUP 4.46 HN THR 95 - HA THR 106 # SUP 0.50 Upper HA VAL 73 - HN THR 95 4.27 6 0.21 0.71 + + *+ + + # peak 97 # SUP 4.37 HD3 PRO 52 - HN THR 95 # SUP 4.46 HA TRP 51 - HN THR 95 # SUP 1.03 Upper HA ASN 15 - HN LEU 17 3.83 10 0.36 1.14 + + * ++ +++++ # peak 161 # SUP 2.33 HN LEU 17 - HD3 PRO 52 # SUP 5.61 HD3 PRO 52 - HN THR 96 # SUP 2.06 Upper HN TRP 51 - HD3 PRO 52 3.51 16 0.50 0.76 ++++ *+ + +++++++++ # peak 170 # SUP 6.39 HN TRP 51 - HD2 PRO 52 # SUP 3.39 HA ILE 48 - HN TRP 51 # SUP 0.64 Upper HN HIS+ 98 - QG2 ILE 101 5.30 19 0.84 1.65 +++++++*+ ++++++++++ # peak 184 # SUP 1.13 HG LEU 67 - HN HIS+ 98 # SUP 0.64 QG2 VAL 94 - HN HIS+ 98 # SUP 0.13 Upper HN LEU 17 - HG LEU 74 4.44 8 0.31 1.35 +++ + *+ + + # peak 213 # SUP 4.10 HN LEU 17 - HG13 ILE 68 # SUP 1.42 HN LEU 17 - QD1 LEU 67 # SUP 0.29 Upper HA GLN 16 - HN GLU- 18 4.70 15 0.60 1.20 + + + ++++++ ++++*+ # peak 246 # SUP 3.30 HN GLU- 18 - HD3 PRO 52 # SUP 5.57 Upper HN LEU 67 - HG LEU 74 4.99 10 0.44 0.99 +++* + + ++ + + # peak 279 # SUP 4.97 Upper HN PHE 21 - HA2 GLY 30 3.77 10 0.40 1.33 + + + *+ ++ + ++ # peak 312 # SUP 1.56 HN PHE 21 - HA PRO 31 # SUP 1.52 Upper HG LEU 17 - HN GLU- 75 4.22 7 0.38 1.67 ++++ * + + # peak 392 # SUP 0.75 HD3 PRO 52 - HN GLU- 75 # SUP 2.36 HN GLU- 75 - QG2 VAL 80 # SUP 0.02 QG2 VAL 80 - HN LYS+ 113 # SUP 0.02 Upper HN ILE 68 - HG LEU 74 4.31 7 0.29 1.01 + + + + * + + # peak 458 # SUP 4.10 Upper HN ILE 68 - HN HIS+ 98 4.53 14 0.63 1.78 + +*++ + + ++++++ + # peak 460 # SUP 0.33 HN ILE 68 - HN ALA 70 # SUP 0.99 Upper HB2 PHE 21 - HN ILE 29 4.64 6 0.17 0.65 + +++ *+ # peak 505 # SUP 1.15 Upper QB ALA 91 - HN VAL 94 3.84 20 0.90 1.85 ++++*+++++++++++++++ # peak 506 # SUP 1.08 HG LEU 74 - HN VAL 94 # SUP 2.63 Upper QB ALA 91 - HN VAL 94 4.11 13 0.44 0.94 * +++++ + + + +++ + # peak 517 # SUP 1.08 HG LEU 74 - HN VAL 94 # SUP 2.63 HG LEU 74 - HN VAL 105 # SUP 0.46 Upper HB2 PRO 104 - HN VAL 105 3.72 7 0.21 0.65 ++ ++ * + + # peak 518 # SUP 2.30 HB3 LYS+ 72 - HN VAL 94 # SUP 3.41 HD3 PRO 52 - HN VAL 105 # SUP 3.61 Upper HN VAL 99 - QD1 ILE 101 4.97 15 0.67 1.62 ++ + ++++*+++++ ++ # peak 541 # SUP 1.17 Upper HN HIS+ 14 - HA GLN 16 4.44 15 0.54 1.02 +++++ +++ *+ ++ +++ # peak 643 # SUP 1.22 Upper HN LYS+ 81 - HG3 ARG+ 84 3.36 13 0.42 0.71 *++ +++ +++ + ++ + # peak 718 # SUP 2.03 HG3 LYS+ 78 - HN LYS+ 81 # SUP 1.53 Upper HA VAL 73 - HN THR 106 4.13 18 0.87 1.85 + ++++*++++ ++++++++ # peak 721 # SUP 1.75 HD3 PRO 52 - HN THR 106 # SUP 3.38 HA ASN 76 - HN LYS+ 81 # SUP 0.02 Upper HG3 PRO 52 - HN THR 106 4.75 10 0.51 2.62 + +++++ +++ * # peak 724 # SUP 0.75 HG LEU 74 - HN THR 106 # SUP 1.06 HB2 LYS+ 72 - HN THR 106 # SUP 0.37 QB ALA 70 - HN THR 106 # SUP 0.02 Upper HE21 GLN 16 - HG12 ILE 19 3.65 9 0.30 1.43 + ++*+++ + + # peak 742 # SUP 3.56 HE21 GLN 16 - QD1 ILE 19 # SUP 3.69 HE21 GLN 16 - HG LEU 67 # SUP 3.73 HE21 GLN 16 - QD1 ILE 68 # SUP 4.16 HE21 GLN 16 - QG2 ILE 101 # SUP 0.70 Upper HG LEU 43 - HN GLU- 45 4.23 9 0.28 0.52 ++ + + *+ + ++ # peak 752 # SUP 2.01 Upper HE22 GLN 16 - HA SER 69 5.06 16 0.70 1.45 ++++*+ ++++ + +++++ # peak 772 # SUP 1.65 HE22 GLN 16 - HA GLN 102 # SUP 0.35 HE22 GLN 16 - HA ILE 19 # SUP 1.20 Upper HA2 GLY 26 - HN ASP- 28 3.32 13 0.43 1.12 + +++ ++ + + + +++* # peak 824 # SUP 2.33 HA1 GLY 26 - HN ASP- 28 # SUP 1.48 Upper HG3 ARG+ 53 - HN GLU- 54 3.83 8 0.27 0.86 + +++*+ ++ # peak 855 # SUP 4.30 HD3 PRO 52 - HN GLU- 54 # SUP 4.13 Upper HN SER 41 - HA ALA 42 4.27 20 0.58 0.69 +*++++++++++++++++++ # peak 934 # SUP 1.31 Upper HE21 GLN 16 - HG LEU 74 3.81 12 0.47 1.35 +++ ++ + +*+ +++ # peak 950 # SUP 5.83 HE21 GLN 16 - HB3 LEU 67 # SUP 2.96 HN ILE 48 - HB3 LEU 67 # SUP 1.44 HN ILE 48 - QB ALA 70 # SUP 1.72 Upper HD22 ASN 15 - HD3 PRO 52 5.38 6 0.23 1.11 ++ + + + * # peak 984 # SUP 2.17 HD22 ASN 15 - HA LYS+ 20 # SUP 0.02 Upper HN THR 61 - HB VAL 62 4.45 11 0.44 1.40 *++++ ++ ++ + + # peak 1039 # SUP 2.19 HN THR 61 - HG2 GLU- 64 # SUP 0.02 Upper HN GLY 71 - QG2 VAL 94 3.95 9 0.28 0.98 ++ + + + + + +* # peak 1074 # SUP 1.66 Upper HE1 TRP 51 - HD3 PRO 52 4.93 10 0.39 1.45 + ++ +* + ++ ++ # peak 1114 # SUP 4.15 Upper HE1 TRP 51 - HD3 PRO 52 4.56 10 0.43 1.45 + ++ +*+ ++ ++ # peak 1115 # SUP 4.15 HE1 TRP 51 - HB3 PRO 52 # SUP 1.51 Upper HE1 TRP 51 - HG LEU 74 5.02 9 0.43 1.13 ++ + + *+++ + # peak 1118 # SUP 0.96 HE1 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HN PHE 21 - HB ILE 29 4.55 11 0.44 2.29 + + +++++*+++ # peak 1144 # SUP 2.82 HN PHE 21 - HB2 LEU 23 # SUP 0.30 Upper HN LEU 17 - QG2 ILE 19 4.90 7 0.39 1.64 +* + + +++ # peak 1158 # SUP 2.06 Upper HG3 LYS+ 78 - HN VAL 80 5.14 11 0.30 0.91 ++++ * ++++ ++ # peak 1166 # SUP 0.96 Upper HG2 PRO 31 - HN PHE 34 5.06 16 0.55 1.61 ++++ ++++++++ + *++ # peak 1191 # SUP 1.84 Angle PHI GLU- 10 253.00 283.00 17 5.51 6.85 +++++++ ++++*+ ++++ Angle PHI LEU 17 229.00 273.00 13 9.27 24.09 + +++ ++++++ *++ Angle PSI LEU 17 116.00 146.00 15 11.71 34.23 ++++ ++*++ + +++ ++ Angle PHI ILE 19 239.00 273.00 12 7.29 20.47 + +* ++++ + ++ ++ Angle PSI ILE 19 124.00 144.00 18 19.00 36.21 *++++ +++++++++++ ++ Angle PHI LYS+ 20 204.00 242.00 19 21.32 42.78 +++++ ++++++*+++++++ Angle PSI LYS+ 20 128.00 162.00 13 12.84 27.51 +* +++++ + + + +++ Angle PHI PHE 21 237.00 261.00 17 18.99 46.16 +++ ++++++++*++++ + Angle PSI PHE 21 106.00 132.00 15 16.58 49.20 +++++++ ++++ * + + + Angle PHI ARG+ 22 225.00 267.00 17 13.22 31.92 ++++* +++++++ +++++ Angle PSI ARG+ 22 107.00 141.00 16 13.57 30.94 + +++ + ++*++++++++ Angle PHI ASP- 28 210.00 256.00 8 6.41 22.76 + + + + + ++ * Angle PHI ILE 29 214.00 268.00 8 4.55 19.25 ++ + ++ *++ Angle PSI ILE 29 109.00 149.00 6 4.18 18.67 ++ ++ +* Angle PSI PRO 31 128.00 150.00 19 23.41 37.14 +++++++++++*+++++ ++ Angle PHI LYS+ 32 205.00 253.00 19 24.76 35.55 +++*+++++++++++++ ++ Angle PSI LYS+ 32 137.00 157.00 20 28.72 81.82 +++++++++++++++++*++ Angle PHI ALA 33 246.00 278.00 20 32.70 46.75 ++*+++++++++++++++++ Angle PSI ALA 33 120.00 148.00 14 10.18 27.82 ++* +++++ + + +++ + Angle PHI PHE 34 222.00 260.00 14 10.36 22.07 ++ + +++++*++ ++ + Angle PHI SER 41 281.00 301.00 7 4.54 8.23 + + + ++ + * Angle PSI SER 41 309.00 329.00 11 4.97 10.77 *++ +++++ +++ Angle PHI ALA 42 282.00 302.00 7 4.16 10.88 + + +* + + + Angle PSI VAL 47 304.00 324.00 6 3.75 15.89 ++ + *+ + Angle PHI ILE 48 291.00 311.00 6 4.51 15.87 ++ + +*+ Angle PSI ILE 48 308.00 328.00 6 4.54 22.09 ++ + + +* Angle PHI TRP 51 251.00 281.00 13 8.92 28.28 *++ + ++++++ + + + Angle PSI TRP 51 110.00 138.00 14 12.83 56.63 + + +++*+++ + ++++ Angle PHI ARG+ 53 285.00 305.00 15 10.93 24.87 +++ * ++++++++ +++ Angle PSI ARG+ 53 314.00 334.00 11 11.48 73.06 + ++ +++ ++ +*+ Angle PHI GLU- 54 256.00 286.00 8 4.64 16.23 + + ++++ * + Angle PSI THR 61 147.00 175.00 6 3.98 15.19 +++* + + Angle PHI VAL 62 289.00 309.00 6 3.87 15.79 +++* + + Angle PSI VAL 65 92.00 130.00 9 5.34 15.89 + ++* + ++++ Angle PHI LYS+ 66 235.00 281.00 6 4.55 29.15 + +* + + + Angle PHI LEU 67 223.00 259.00 10 5.22 22.76 +++++ +++ * + Angle PSI LEU 67 135.00 155.00 15 13.41 30.74 ++++++++ +++ *+ ++ Angle PHI ILE 68 227.00 253.00 15 16.19 49.23 +++ ++ +*++++++ ++ Angle PSI ILE 68 110.00 146.00 11 11.51 40.11 ++ + ++ +* ++ ++ Angle PHI SER 69 218.00 274.00 7 6.74 31.80 +*+ + + + + Angle PSI SER 69 110.00 134.00 20 22.08 41.21 ++++++++++++++*+++++ Angle PSI LYS+ 72 116.00 150.00 13 11.02 33.37 +++*+++ ++ + +++ Angle PHI VAL 73 244.00 278.00 12 8.99 33.56 *+ ++++ ++ +++ + Angle PSI VAL 73 107.00 137.00 12 8.45 35.73 ++ *+ ++ + +++++ Angle PHI THR 79 222.00 272.00 7 3.99 15.79 ++ * + +++ Angle PSI VAL 80 313.00 333.00 6 3.00 11.65 + *+ +++ Angle PSI GLY 92 349.00 11.00 14 7.21 13.75 +++ *+ ++++++ +++ Angle PHI ALA 93 251.00 297.00 15 10.32 19.29 + *+ ++ ++++++++++ Angle PSI ALA 93 109.00 151.00 15 8.67 21.52 ++++ *+++ +++++++ Angle PHI VAL 94 245.00 279.00 13 8.46 30.85 +++ + + ++ +++++* Angle PSI VAL 94 119.00 147.00 8 3.98 13.94 + + ++ *++ + Angle PSI THR 95 113.00 139.00 14 14.95 35.34 ++++ + +* +++++ ++ Angle PHI THR 96 246.00 294.00 14 14.92 33.22 +++ ++*+ ++++ +++ Angle PSI THR 96 116.00 146.00 16 11.41 26.25 + ++ +++ ++++++*+++ Angle PHI MET 97 248.00 292.00 14 8.26 18.65 + ++ +++++* +++++ Angle PSI MET 97 120.00 166.00 6 4.85 20.87 * + + + + + Angle PHI HIS+ 98 248.00 288.00 10 4.79 15.76 + + *+ ++ + + + + Angle PSI HIS+ 98 121.00 149.00 19 24.65 47.24 +++++++*++++++ +++++ Angle PHI VAL 99 242.00 268.00 19 22.41 36.09 ++++*+++++++++ +++++ Angle PSI VAL 99 121.00 143.00 19 19.89 42.38 ++++++ ++*++++++++++ Angle PHI ILE 100 227.00 273.00 20 20.79 29.44 ++*+++++++++++++++++ Angle PSI ILE 100 113.00 143.00 20 32.65 55.31 ++++++++++*+++++++++ Angle PHI ILE 101 252.00 274.00 18 19.58 43.42 +++++ ++*+++++++ +++ Angle PSI ILE 101 107.00 131.00 12 10.11 27.11 + + ++ * +++++ ++ Angle PSI GLN 102 122.00 152.00 13 14.97 30.55 + *++ + + ++++ + ++ Angle PHI VAL 105 255.00 287.00 11 10.48 37.13 ++ *+ ++ +++ ++ Angle PSI VAL 105 109.00 151.00 7 7.80 44.64 ++*+ + + + Angle PHI THR 106 251.00 289.00 6 4.22 17.74 +* + + + + 124 violated distance constraints. 68 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 11.75 +/- 2.39 A (8.26..17.65 A) Average heavy atom RMSD to mean : 11.93 +/- 2.18 A (8.87..17.62 A)