==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/ISOMERASE INHIBITOR 08-JUL-11 3ST6 . COMPND 2 MOLECULE: ISOCHORISMATE SYNTHASE/ISOCHORISMATE-PYRUVATE LYA . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR G.CHI,E.M.M.BULLOCH,A.MANOS-TURVEY,R.J.PAYNE,J.S.LOTT,TB STR . 1706 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 64948.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1256 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 524 30.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 26 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 124 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 415 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 2 3 2 3 1 5 5 8 1 4 2 0 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 9 9 3 24 22 7 4 4 2 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 15 A S 0 0 113 0, 0.0 137,-0.3 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 67.3 6.7 -2.9 34.6 2 16 A S - 0 0 68 135,-0.1 134,-2.7 136,-0.1 2,-0.3 0.017 360.0-150.8 130.2 134.3 10.0 -3.2 36.5 3 17 A S E -A 135 0A 69 132,-0.2 132,-0.2 -2,-0.1 130,-0.0 -0.967 14.6-161.0-137.2 152.5 13.1 -5.2 35.4 4 18 A I E -A 134 0A 37 130,-2.9 130,-2.8 -2,-0.3 2,-0.1 -0.991 37.0-110.0-124.5 129.0 16.1 -7.2 36.7 5 19 A P E -A 133 0A 110 0, 0.0 128,-0.2 0, 0.0 127,-0.1 -0.390 38.2-109.1 -63.2 135.9 19.2 -7.8 34.5 6 20 A M - 0 0 29 126,-0.7 125,-0.0 125,-0.2 4,-0.0 -0.483 41.1-107.5 -63.6 128.3 19.5 -11.5 33.5 7 21 A P > - 0 0 46 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 -0.129 29.2-106.0 -61.2 157.1 22.5 -13.2 35.4 8 22 A A T 3 S+ 0 0 113 1,-0.2 2,-0.3 3,-0.0 -2,-0.0 0.906 106.0 19.5 -43.4 -80.4 25.8 -14.1 33.6 9 23 A G T 3 S+ 0 0 83 2,-0.0 2,-0.5 0, 0.0 -1,-0.2 -0.292 97.1 116.8 -97.1 45.1 25.9 -18.0 33.1 10 24 A V < - 0 0 35 -3,-0.9 144,-0.0 -2,-0.3 3,-0.0 -0.968 57.0-141.3-120.9 121.7 22.2 -18.6 33.6 11 25 A N > - 0 0 80 -2,-0.5 4,-2.2 1,-0.1 5,-0.2 -0.540 19.0-129.4 -74.0 138.9 19.9 -20.1 30.9 12 26 A P H > S+ 0 0 1 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.883 107.6 54.0 -59.9 -40.3 16.3 -18.4 30.8 13 27 A A H > S+ 0 0 4 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.895 110.7 47.2 -58.1 -43.2 14.5 -21.9 30.8 14 28 A D H > S+ 0 0 22 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.918 114.7 44.6 -67.6 -45.2 16.5 -22.8 34.0 15 29 A L H X S+ 0 0 4 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.897 113.4 51.3 -66.3 -40.5 15.8 -19.6 35.8 16 30 A A H X S+ 0 0 0 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.917 112.7 45.0 -62.8 -45.2 12.1 -19.5 34.8 17 31 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.854 112.6 51.8 -66.9 -36.1 11.6 -23.1 36.1 18 32 A E H X S+ 0 0 1 -4,-1.9 4,-3.1 2,-0.2 5,-0.4 0.889 109.7 49.3 -67.0 -39.2 13.5 -22.3 39.3 19 33 A L H X>S+ 0 0 1 -4,-2.4 4,-1.8 2,-0.2 5,-0.9 0.929 111.0 50.4 -64.3 -42.5 11.3 -19.3 39.9 20 34 A A H X5S+ 0 0 0 -4,-2.1 4,-0.6 3,-0.2 5,-0.3 0.935 117.1 41.2 -61.2 -44.4 8.2 -21.4 39.3 21 35 A A H X5S+ 0 0 16 -4,-2.6 4,-1.0 3,-0.1 -2,-0.2 0.962 125.9 29.2 -66.7 -55.8 9.5 -24.1 41.8 22 36 A V H X5S+ 0 0 55 -4,-3.1 4,-1.8 2,-0.2 -3,-0.2 0.923 122.0 44.1 -79.2 -46.4 10.9 -21.9 44.6 23 37 A V H X5S+ 0 0 2 -4,-1.8 4,-1.3 -5,-0.4 5,-0.2 0.966 116.6 43.6 -68.4 -52.5 8.8 -18.7 44.5 24 38 A T H <5S+ 0 0 150 -4,-1.0 3,-0.7 -5,-0.3 -1,-0.2 0.906 103.9 54.3 -65.2 -42.9 6.2 -23.0 46.8 26 40 A S H 3<5S+ 0 0 63 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.820 120.2 33.3 -62.6 -30.1 7.1 -20.3 49.4 27 41 A V T 3<5S- 0 0 16 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.377 107.6-128.5-103.5 1.6 3.7 -18.7 48.8 28 42 A D T < 5 + 0 0 150 -3,-0.7 2,-0.3 -4,-0.5 -3,-0.2 0.948 56.0 148.1 51.0 56.8 1.9 -22.0 48.2 29 43 A E < - 0 0 25 -5,-2.3 -1,-0.2 16,-0.1 -2,-0.1 -0.897 49.6-114.7-124.1 158.1 0.3 -20.9 44.9 30 44 A D + 0 0 49 -2,-0.3 15,-2.6 14,-0.1 2,-0.3 -0.306 41.3 167.3 -76.4 163.9 -0.8 -22.3 41.6 31 45 A Y E -BC 44 226A 1 195,-2.5 195,-2.6 13,-0.2 2,-0.3 -0.985 30.5-142.0-167.9 168.8 1.0 -21.2 38.3 32 46 A L E -BC 43 225A 0 11,-2.1 11,-3.2 -2,-0.3 2,-0.5 -0.966 11.1-159.2-146.9 122.1 1.6 -21.8 34.6 33 47 A L E -BC 42 224A 0 191,-3.0 191,-1.7 -2,-0.3 2,-0.4 -0.905 15.2-173.5-101.0 122.2 5.0 -21.2 32.9 34 48 A Y E -BC 41 223A 0 7,-2.4 7,-3.1 -2,-0.5 2,-0.6 -0.989 14.0-152.3-126.3 124.6 4.6 -20.7 29.1 35 49 A E E +BC 40 222A 14 187,-3.0 187,-1.0 -2,-0.4 2,-0.3 -0.856 24.7 164.3 -96.7 119.1 7.5 -20.5 26.7 36 50 A C E > -B 39 0A 17 3,-2.6 3,-1.2 -2,-0.6 185,-0.1 -0.914 64.1 -30.5-143.3 108.8 6.7 -18.5 23.6 37 51 A D T 3 S- 0 0 128 183,-0.5 -1,-0.1 -2,-0.3 3,-0.1 0.921 126.2 -36.3 47.4 69.7 9.4 -17.1 21.1 38 52 A G T 3 S+ 0 0 42 1,-0.1 2,-0.5 92,-0.1 93,-0.4 0.301 118.7 105.1 70.7 -3.1 12.3 -16.6 23.5 39 53 A Q E < -B 36 0A 71 -3,-1.2 -3,-2.6 91,-0.1 2,-0.7 -0.937 54.1-159.0-112.4 128.3 10.1 -15.5 26.4 40 54 A W E -BD 35 129A 19 89,-3.2 89,-3.1 -2,-0.5 2,-0.6 -0.927 16.0-162.7-102.4 111.4 9.3 -17.6 29.4 41 55 A V E -BD 34 128A 5 -7,-3.1 -7,-2.4 -2,-0.7 2,-0.7 -0.885 4.8-161.7-101.6 113.9 6.1 -16.2 31.0 42 56 A L E -BD 33 127A 2 85,-3.1 85,-2.2 -2,-0.6 2,-0.9 -0.871 1.3-163.2 -97.8 110.7 5.4 -17.3 34.5 43 57 A A E -BD 32 126A 0 -11,-3.2 -11,-2.1 -2,-0.7 2,-0.5 -0.889 19.6-168.0 -93.9 101.6 1.8 -16.6 35.3 44 58 A A E +BD 31 125A 0 81,-3.1 81,-2.1 -2,-0.9 80,-0.8 -0.874 41.8 2.6-106.0 126.2 1.9 -16.8 39.2 45 59 A G E S- 0 0 1 -15,-2.6 79,-0.7 -2,-0.5 2,-0.6 0.210 77.9 -96.0 84.1 154.0 -1.2 -17.0 41.5 46 60 A V E + D 0 123A 37 77,-0.2 3,-0.2 1,-0.2 -1,-0.1 -0.911 36.6 170.1-113.4 107.1 -4.9 -17.2 40.5 47 61 A Q E S- 0 0 52 75,-2.8 15,-0.7 -2,-0.6 2,-0.3 0.906 80.3 -7.8 -75.0 -47.9 -6.7 -13.8 40.5 48 62 A A E -ED 61 122A 1 74,-1.1 74,-2.3 13,-0.2 2,-0.4 -0.981 67.2-147.4-149.7 148.2 -9.8 -15.4 38.9 49 63 A M E -ED 60 121A 17 11,-2.4 11,-2.7 -2,-0.3 2,-0.6 -0.982 0.5-157.3-120.8 129.3 -10.5 -18.9 37.3 50 64 A V E -ED 59 120A 0 70,-3.5 70,-2.1 -2,-0.4 2,-0.7 -0.913 13.0-171.2-100.6 119.4 -12.8 -19.7 34.4 51 65 A E E -ED 58 119A 46 7,-3.6 7,-2.5 -2,-0.6 2,-0.7 -0.918 1.2-170.3-114.5 107.9 -13.8 -23.4 34.6 52 66 A L E +ED 57 118A 0 66,-2.6 65,-3.5 -2,-0.7 66,-1.9 -0.887 11.9 173.9 -98.9 118.6 -15.7 -24.5 31.5 53 67 A D E - D 0 116A 7 3,-3.0 3,-0.1 -2,-0.7 -2,-0.0 -0.709 47.2-102.2-113.0 167.5 -17.2 -28.0 31.9 54 68 A S S S+ 0 0 24 61,-1.9 16,-0.1 -2,-0.2 -1,-0.1 0.897 121.5 26.1 -56.7 -37.2 -19.5 -29.9 29.5 55 69 A D S S+ 0 0 51 1,-0.1 2,-0.3 57,-0.1 15,-0.2 0.486 126.3 24.1-108.7 -5.7 -22.6 -29.0 31.7 56 70 A E - 0 0 44 13,-0.1 -3,-3.0 -3,-0.1 2,-0.4 -0.987 54.9-140.7-158.1 156.6 -21.7 -25.7 33.4 57 71 A L E -EF 52 68A 4 11,-2.6 11,-1.9 -2,-0.3 2,-0.4 -0.992 25.1-172.9-121.2 126.2 -19.5 -22.6 33.3 58 72 A R E -EF 51 67A 30 -7,-2.5 -7,-3.6 -2,-0.4 2,-0.4 -0.985 13.4-164.6-125.5 137.6 -18.0 -21.3 36.6 59 73 A V E -EF 50 66A 32 7,-2.3 7,-2.6 -2,-0.4 2,-0.5 -0.989 13.6-165.8-117.8 124.1 -16.0 -18.1 37.3 60 74 A I E +EF 49 65A 41 -11,-2.7 -11,-2.4 -2,-0.4 2,-0.3 -0.970 16.5 158.4-119.4 123.2 -14.2 -18.2 40.7 61 75 A R E > -EF 48 64A 84 3,-2.1 3,-3.0 -2,-0.5 -13,-0.2 -0.996 66.4 -12.8-145.7 139.0 -12.7 -15.0 42.3 62 76 A D T 3 S- 0 0 123 -15,-0.7 3,-0.1 -2,-0.3 -14,-0.1 0.780 129.9 -48.3 37.3 47.6 -11.8 -14.2 45.9 63 77 A G T 3 S+ 0 0 75 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.174 113.5 118.1 85.7 -13.4 -13.6 -17.3 47.2 64 78 A V E < -F 61 0A 107 -3,-3.0 -3,-2.1 2,-0.0 2,-0.6 -0.799 46.2-161.9 -94.9 121.3 -16.8 -16.6 45.2 65 79 A T E -F 60 0A 49 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.883 3.5-167.0-103.4 116.1 -18.0 -19.2 42.6 66 80 A R E -F 59 0A 136 -7,-2.6 -7,-2.3 -2,-0.6 2,-0.3 -0.930 11.5-156.0-102.2 125.2 -20.6 -17.9 40.1 67 81 A R E +F 58 0A 151 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.807 13.6 178.3-106.2 146.4 -22.3 -20.7 38.1 68 82 A Q E -F 57 0A 43 -11,-1.9 -11,-2.6 -2,-0.3 2,-0.3 -0.992 25.3-131.9-145.8 146.6 -23.9 -20.4 34.6 69 83 A Q - 0 0 150 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.1 -0.694 29.6-163.1 -93.9 147.4 -25.6 -22.7 32.2 70 84 A W - 0 0 43 -2,-0.3 2,-0.3 -15,-0.2 -2,-0.0 -0.985 8.7-167.9-134.9 150.0 -24.3 -22.5 28.7 71 85 A S + 0 0 110 -2,-0.3 2,-0.2 2,-0.1 6,-0.1 -0.915 51.0 11.0-133.2 160.0 -25.7 -23.6 25.3 72 86 A G S S+ 0 0 50 -2,-0.3 -2,-0.1 534,-0.2 31,-0.0 -0.542 107.4 22.5 80.7-137.4 -24.3 -23.9 21.8 73 87 A R >> - 0 0 116 -2,-0.2 4,-1.6 1,-0.1 3,-0.5 -0.477 56.8-148.0 -71.6 129.1 -20.6 -23.5 21.0 74 88 A P H 3> S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.846 101.6 59.9 -61.1 -31.5 -18.1 -24.1 23.9 75 89 A G H 3> S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.828 102.4 49.7 -62.2 -39.7 -15.9 -21.5 22.2 76 90 A A H <> S+ 0 0 42 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.918 113.1 47.0 -68.2 -41.7 -18.6 -18.8 22.5 77 91 A A H X S+ 0 0 10 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.936 117.6 41.9 -64.1 -50.2 -19.1 -19.6 26.3 78 92 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.894 112.8 54.2 -63.6 -44.9 -15.3 -19.6 26.9 79 93 A G H X S+ 0 0 8 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.919 108.5 48.7 -55.0 -48.5 -14.7 -16.5 24.8 80 94 A E H X S+ 0 0 100 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.907 114.9 44.7 -58.9 -47.0 -17.3 -14.5 26.7 81 95 A A H X S+ 0 0 3 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.881 115.9 46.3 -68.4 -40.2 -15.7 -15.5 30.1 82 96 A V H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.858 107.2 55.6 -70.5 -42.4 -12.1 -14.9 29.0 83 97 A D H < S+ 0 0 84 -4,-2.6 4,-0.4 -5,-0.2 -1,-0.2 0.905 108.3 52.2 -56.9 -38.2 -12.8 -11.5 27.4 84 98 A R H >X S+ 0 0 96 -4,-1.4 3,-1.3 1,-0.2 4,-0.7 0.913 108.0 49.0 -61.6 -49.7 -14.2 -10.5 30.9 85 99 A L H >X S+ 0 0 3 -4,-1.5 4,-2.0 1,-0.2 3,-0.7 0.852 108.6 56.2 -56.3 -40.7 -11.0 -11.7 32.6 86 100 A L H 3< S+ 0 0 11 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.482 91.5 68.0 -75.4 -5.6 -9.0 -9.6 30.0 87 101 A L H <4 S+ 0 0 151 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.811 112.6 35.1 -78.9 -30.8 -10.8 -6.3 30.8 88 102 A E H << S+ 0 0 87 -3,-0.7 2,-0.3 -4,-0.7 -2,-0.2 0.917 126.1 29.3 -84.7 -57.0 -9.0 -6.5 34.2 89 103 A T S < S- 0 0 11 -4,-2.0 -1,-0.1 1,-0.1 3,-0.1 -0.748 70.8-127.2-112.1 158.1 -5.6 -8.1 33.3 90 104 A D S S+ 0 0 99 -2,-0.3 290,-2.5 1,-0.1 2,-0.3 0.768 89.8 27.8 -70.9 -33.1 -3.4 -8.0 30.2 91 105 A Q E -G 379 0A 21 288,-0.2 2,-0.3 32,-0.1 288,-0.2 -0.990 56.8-165.2-138.3 147.9 -3.0 -11.8 29.8 92 106 A A E -G 378 0A 0 286,-2.1 286,-2.8 -2,-0.3 2,-0.3 -0.911 14.5-168.6-125.4 151.4 -4.9 -15.1 30.7 93 107 A F E +GH 377 121A 0 28,-2.5 28,-3.0 -2,-0.3 2,-0.3 -0.967 23.8 98.4-138.9 156.8 -3.4 -18.6 30.7 94 108 A G E -GH 376 120A 0 282,-2.2 282,-2.6 -2,-0.3 2,-0.3 -0.981 53.9 -67.6 167.5-152.5 -4.6 -22.2 30.9 95 109 A W E -GH 375 119A 9 24,-2.2 24,-2.4 -2,-0.3 2,-0.4 -0.964 21.5-151.1-139.9 148.6 -5.5 -25.4 29.1 96 110 A V E -GH 374 118A 1 278,-2.9 278,-2.6 -2,-0.3 22,-0.3 -0.986 25.2-128.9-122.2 127.7 -8.2 -26.6 26.7 97 111 A A > - 0 0 0 20,-2.9 3,-1.4 -2,-0.4 4,-0.3 -0.385 19.4-117.2 -73.4 161.5 -9.2 -30.2 26.7 98 112 A F G > S+ 0 0 0 271,-2.4 3,-2.1 273,-0.3 -1,-0.1 0.899 116.2 66.2 -57.9 -42.1 -9.4 -32.5 23.7 99 113 A E G > S+ 0 0 3 1,-0.3 3,-1.2 17,-0.2 4,-0.4 0.619 83.5 73.7 -56.2 -21.9 -13.2 -32.7 24.6 100 114 A F G < S+ 0 0 2 -3,-1.4 3,-0.4 17,-0.3 -1,-0.3 0.764 94.4 52.8 -62.0 -30.9 -13.5 -29.0 23.8 101 115 A G G < S+ 0 0 3 -3,-2.1 4,-0.3 -4,-0.3 -1,-0.2 0.344 88.7 80.2 -88.9 4.5 -13.3 -29.9 20.0 102 116 A V S X >S+ 0 0 0 -3,-1.2 5,-2.1 1,-0.2 3,-0.9 0.759 76.6 68.3 -84.2 -26.1 -16.1 -32.5 20.0 103 117 A H G > 5S+ 0 0 12 -3,-0.4 3,-1.4 -4,-0.4 5,-0.2 0.819 93.6 59.6 -60.7 -36.7 -19.2 -30.2 19.9 104 118 A R G 3 5S+ 0 0 52 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.738 106.7 47.9 -63.4 -29.0 -18.3 -29.1 16.3 105 119 A Y G < 5S- 0 0 28 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.154 122.6-102.8-104.2 17.6 -18.5 -32.7 15.1 106 120 A G T < 5S+ 0 0 6 -3,-1.4 3,-0.3 1,-0.0 -3,-0.2 0.615 88.3 118.0 72.8 23.3 -21.9 -33.4 16.8 107 121 A L > < + 0 0 2 -5,-2.1 3,-1.9 1,-0.2 4,-0.4 0.314 28.2 113.6-104.9 11.2 -20.5 -35.4 19.8 108 122 A Q G > S+ 0 0 42 1,-0.3 3,-1.5 -6,-0.2 -1,-0.2 0.806 75.4 56.6 -49.9 -42.3 -21.6 -33.1 22.8 109 123 A Q G 3 S+ 0 0 56 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.665 94.3 68.3 -69.1 -16.4 -24.1 -35.8 24.1 110 124 A R G < S+ 0 0 93 -3,-1.9 2,-0.5 -8,-0.1 -1,-0.3 0.666 80.4 99.3 -76.1 -13.1 -21.2 -38.3 24.4 111 125 A L S < S- 0 0 23 -3,-1.5 3,-0.1 -4,-0.4 4,-0.1 -0.635 74.2-131.4 -81.6 125.6 -19.7 -36.2 27.2 112 126 A A > - 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O 0 749D 1 -65,-1.1 -66,-2.5 -2,-0.3 2,-0.3 -0.800 47.9-176.9 -86.1 125.5 -46.0 -40.5 0.8 759 336 B G E -NO 691 748D 0 -11,-3.1 -11,-2.8 -2,-0.5 2,-0.3 -0.921 19.8-171.0-128.1 156.7 -46.6 -44.2 1.5 760 337 B S E - 0 0 0 -70,-2.1 2,-0.4 -2,-0.3 -14,-0.2 -0.911 16.6-137.6-134.9 161.5 -46.5 -47.6 -0.3 761 338 B T E - O 0 745D 17 -16,-2.2 -17,-2.4 -2,-0.3 -16,-1.2 -0.996 15.8-167.5-124.8 124.7 -47.5 -51.2 0.6 762 339 B I E -MO 688 743D 0 -74,-2.9 -74,-1.8 -2,-0.4 2,-0.3 -0.946 7.8-170.2-114.8 132.5 -45.3 -54.2 -0.2 763 340 B R E +MO 687 742D 89 -21,-3.3 -21,-2.9 -2,-0.4 2,-0.3 -0.905 12.4 156.6-125.8 148.1 -46.6 -57.7 0.0 764 341 B A E -M 686 0D 2 -78,-2.1 -78,-2.4 -2,-0.3 2,-0.5 -0.902 40.6-108.2-152.5 175.7 -44.9 -61.1 -0.1 765 342 B R E -M 685 0D 105 -28,-0.3 -28,-2.6 -2,-0.3 -80,-0.2 -0.982 43.4-111.3-113.7 125.0 -45.5 -64.8 0.9 766 343 B L B -S 736 0F 31 -82,-3.4 -30,-0.2 -2,-0.5 6,-0.1 -0.430 33.5-117.7 -59.2 120.6 -43.2 -65.9 3.8 767 344 B D > - 0 0 35 -32,-3.0 3,-2.7 -2,-0.2 -1,-0.1 -0.386 16.6-127.1 -59.4 134.9 -40.7 -68.5 2.4 768 345 B P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.737 112.4 58.6 -56.9 -20.5 -41.2 -71.9 4.2 769 346 B S T 3 S+ 0 0 109 -34,-0.1 2,-0.2 2,-0.0 -2,-0.1 0.394 106.9 60.2 -83.4 -3.8 -37.5 -71.8 5.0 770 347 B S < - 0 0 26 -3,-2.7 2,-0.3 -35,-0.2 -35,-0.1 -0.553 69.6-150.1-115.5 179.0 -38.0 -68.4 6.9 771 348 B D > - 0 0 84 -2,-0.2 4,-2.1 1,-0.1 3,-0.2 -0.938 34.7 -93.8-147.3 170.8 -40.1 -67.2 9.9 772 349 B R H > S+ 0 0 23 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.832 123.8 49.0 -57.4 -40.7 -41.9 -64.1 11.3 773 350 B M H > S+ 0 0 4 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.867 109.9 50.8 -68.6 -37.4 -38.9 -63.0 13.3 774 351 B A H > S+ 0 0 23 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.868 111.5 50.5 -64.5 -34.3 -36.6 -63.4 10.3 775 352 B A H X S+ 0 0 0 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.927 111.7 45.5 -67.7 -47.4 -39.2 -61.3 8.4 776 353 B L H < S+ 0 0 2 -4,-2.4 3,-0.4 1,-0.2 4,-0.4 0.945 115.1 49.1 -58.8 -49.2 -39.2 -58.6 11.1 777 354 B E H >< S+ 0 0 21 -4,-2.7 3,-1.4 1,-0.2 -2,-0.2 0.895 107.0 53.9 -55.7 -48.4 -35.3 -58.7 11.2 778 355 B A H 3< S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.827 114.5 43.4 -59.6 -29.9 -35.0 -58.4 7.4 779 356 B L T 3< S+ 0 0 3 -4,-1.4 4,-0.3 -3,-0.4 -1,-0.3 0.406 96.6 142.2 -96.9 4.0 -37.2 -55.2 7.6 780 357 B F < + 0 0 0 -3,-1.4 2,-0.2 -4,-0.4 -239,-0.1 -0.774 55.9 23.4-110.5 149.2 -35.4 -53.7 10.6 781 358 B P S S- 0 0 0 0, 0.0 5,-0.1 0, 0.0 29,-0.1 0.721 104.8-108.4 -68.5 155.3 -34.6 -51.0 11.5 782 359 B A > - 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