==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-JUL-02 1M9A . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE 26 KDA; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA JAPONICUM; . AUTHOR R.M.F.CARDOSO,D.S.DANIELS,C.M.BRUNS,J.A.TAINER . 216 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11331.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 6 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 41.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 0 1 1 0 2 1 0 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 1 A M 0 0 218 0, 0.0 60,-0.5 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 98.0 51.6 65.4 -13.6 2 2 A S - 0 0 35 1,-0.1 26,-0.2 58,-0.1 27,-0.1 -0.421 360.0 -85.8 -73.1 147.7 52.9 64.4 -10.2 3 3 A P - 0 0 22 0, 0.0 26,-3.0 0, 0.0 2,-0.5 -0.081 38.3-138.0 -51.4 147.7 56.7 64.0 -9.7 4 4 A I E -aB 29 59A 70 55,-3.3 55,-2.6 24,-0.2 2,-0.6 -0.951 11.7-163.8-114.8 130.3 58.3 60.7 -10.5 5 5 A L E -aB 30 58A 0 24,-2.6 26,-2.0 -2,-0.5 2,-0.4 -0.952 10.9-164.3-114.9 112.4 61.0 59.3 -8.2 6 6 A G E +aB 31 57A 0 51,-2.3 51,-1.5 -2,-0.6 2,-0.3 -0.815 26.9 121.0-103.2 138.0 63.1 56.5 -9.8 7 7 A Y E -a 32 0A 15 24,-2.0 26,-2.0 -2,-0.4 -2,-0.0 -0.970 62.6 -70.0-175.2 168.5 65.3 54.0 -7.9 8 8 A W E -a 33 0A 66 -2,-0.3 2,-2.1 24,-0.2 26,-0.2 -0.295 57.7-101.9 -65.1 159.3 65.9 50.4 -7.2 9 9 A K S S+ 0 0 84 24,-2.1 2,-0.3 23,-0.1 -1,-0.1 -0.446 94.3 93.7 -84.4 65.0 63.2 48.7 -5.1 10 10 A I S S- 0 0 4 -2,-2.1 193,-0.2 1,-0.2 4,-0.1 -0.870 84.1-114.5-142.8 171.7 65.5 49.0 -2.0 11 11 A K S >> S+ 0 0 2 191,-2.7 4,-1.4 -2,-0.3 3,-0.9 0.978 72.3 120.2 -75.2 -63.3 65.9 51.5 0.8 12 12 A G T 34 S- 0 0 8 191,-2.2 3,-0.5 190,-0.3 192,-0.1 0.050 85.4 -16.0 41.4-138.0 69.5 52.5 -0.1 13 13 A L T 34 S+ 0 0 72 1,-0.2 4,-0.2 2,-0.1 -1,-0.2 0.682 135.3 52.5 -70.8 -22.0 70.2 56.2 -1.0 14 14 A V T X> S+ 0 0 0 -3,-0.9 4,-1.9 1,-0.1 3,-0.7 0.602 76.6 92.5 -96.2 -12.2 66.6 57.2 -1.5 15 15 A Q H 3X S+ 0 0 4 -4,-1.4 4,-2.3 -3,-0.5 5,-0.2 0.898 86.8 51.9 -50.4 -48.9 64.8 56.1 1.7 16 16 A P H 3> S+ 0 0 10 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.873 107.9 53.5 -57.6 -35.8 65.2 59.4 3.5 17 17 A T H <> S+ 0 0 1 -3,-0.7 4,-2.4 -4,-0.2 -2,-0.2 0.915 107.0 51.1 -64.2 -42.9 63.7 61.2 0.4 18 18 A R H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.936 109.9 50.0 -59.0 -47.4 60.6 59.0 0.5 19 19 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.873 109.9 51.1 -60.2 -38.1 60.2 59.7 4.2 20 20 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.921 110.0 48.4 -66.0 -45.1 60.5 63.5 3.5 21 21 A L H X>S+ 0 0 2 -4,-2.4 5,-2.5 2,-0.2 4,-0.5 0.911 114.1 47.0 -60.7 -43.8 57.9 63.4 0.8 22 22 A E H ><5S+ 0 0 23 -4,-2.5 3,-1.0 3,-0.2 -2,-0.2 0.926 110.4 52.4 -63.9 -46.1 55.5 61.4 3.0 23 23 A Y H 3<5S+ 0 0 61 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.889 114.2 42.7 -56.1 -42.0 56.1 63.8 5.9 24 24 A L H 3<5S- 0 0 34 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.502 108.7-128.7 -82.8 -6.2 55.3 66.7 3.7 25 25 A E T <<5 + 0 0 147 -3,-1.0 2,-0.3 -4,-0.5 -3,-0.2 0.888 48.4 164.6 58.3 41.5 52.3 64.8 2.2 26 26 A E < - 0 0 83 -5,-2.5 2,-0.2 -6,-0.1 -1,-0.2 -0.710 38.2-120.5 -89.8 139.6 53.5 65.5 -1.3 27 27 A K + 0 0 136 -2,-0.3 2,-0.3 -5,-0.0 -1,-0.0 -0.583 46.1 152.9 -79.1 142.0 52.0 63.4 -4.1 28 28 A Y - 0 0 22 -2,-0.2 2,-0.3 -26,-0.2 -24,-0.2 -0.974 34.5-138.4-165.6 153.8 54.5 61.4 -6.1 29 29 A E E -a 4 0A 84 -26,-3.0 -24,-2.6 -2,-0.3 2,-0.4 -0.833 19.8-143.3-114.1 154.7 54.8 58.3 -8.2 30 30 A E E -a 5 0A 49 -2,-0.3 2,-0.7 -26,-0.2 -24,-0.2 -0.941 8.6-153.7-122.1 142.8 57.8 55.9 -8.1 31 31 A H E -a 6 0A 43 -26,-2.0 -24,-2.0 -2,-0.4 2,-0.6 -0.929 25.9-166.5-112.4 101.5 59.4 54.0 -10.9 32 32 A L E -a 7 0A 42 -2,-0.7 2,-0.6 -26,-0.2 -24,-0.2 -0.815 11.4-149.5 -97.6 121.1 60.9 51.0 -9.0 33 33 A Y E -a 8 0A 0 -26,-2.0 -24,-2.1 -2,-0.6 5,-0.1 -0.778 18.2-140.0 -90.8 119.4 63.4 48.8 -10.7 34 34 A E > - 0 0 76 -2,-0.6 3,-1.9 -26,-0.2 -24,-0.1 -0.155 33.0 -91.9 -69.0 170.6 63.2 45.2 -9.5 35 35 A R T 3 S+ 0 0 105 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.795 127.2 41.6 -55.3 -33.5 66.3 43.1 -8.8 36 36 A D T 3 S+ 0 0 123 1,-0.2 3,-0.3 2,-0.1 -1,-0.3 0.213 94.1 84.6-102.0 16.5 66.3 41.7 -12.3 37 37 A E <> + 0 0 48 -3,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.115 45.9 113.7-104.8 22.2 65.4 44.9 -14.2 38 38 A G H > S+ 0 0 19 -3,-0.3 4,-2.9 1,-0.3 5,-0.2 0.915 79.8 54.4 -55.8 -41.6 68.9 46.4 -14.5 39 39 A D H > S+ 0 0 99 -3,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.885 104.4 54.2 -57.8 -41.2 68.5 45.9 -18.2 40 40 A K H 4 S+ 0 0 57 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.890 110.6 46.6 -61.8 -39.5 65.3 47.9 -18.1 41 41 A W H >X S+ 0 0 19 -4,-1.9 4,-2.9 1,-0.2 3,-1.7 0.943 108.7 54.0 -68.2 -48.4 67.2 50.7 -16.4 42 42 A R H 3X S+ 0 0 189 -4,-2.9 4,-0.5 1,-0.3 -2,-0.2 0.869 106.4 52.6 -54.6 -39.9 70.1 50.7 -18.8 43 43 A N H 3< S+ 0 0 126 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.595 119.6 34.8 -74.9 -9.4 67.8 51.0 -21.8 44 44 A K H X4 S+ 0 0 73 -3,-1.7 3,-2.9 -4,-0.4 4,-0.4 0.624 91.3 95.0-113.2 -23.3 66.2 54.1 -20.2 45 45 A K H >< S+ 0 0 65 -4,-2.9 3,-0.6 1,-0.3 5,-0.3 0.823 97.4 29.3 -35.3 -58.5 69.2 55.6 -18.5 46 46 A F T 3< S+ 0 0 141 -4,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.199 111.8 70.5 -95.0 18.7 70.1 58.0 -21.3 47 47 A E T < S+ 0 0 148 -3,-2.9 -1,-0.2 1,-0.1 -2,-0.2 0.247 78.2 75.2-116.2 11.6 66.5 58.4 -22.5 48 48 A L S < S- 0 0 44 -3,-0.6 -1,-0.1 -4,-0.4 3,-0.1 0.406 104.4-109.3-104.6 1.8 65.0 60.4 -19.6 49 49 A G + 0 0 55 1,-0.3 2,-0.4 -3,-0.1 -3,-0.1 0.663 65.4 153.5 79.9 15.4 66.5 63.8 -20.4 50 50 A L - 0 0 16 -5,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.648 40.2-153.0 -82.0 131.4 68.8 63.6 -17.3 51 51 A E S S+ 0 0 165 -2,-0.4 -1,-0.1 13,-0.3 14,-0.1 0.861 97.2 27.2 -69.9 -36.0 72.0 65.6 -17.6 52 52 A F S S- 0 0 148 2,-0.1 -1,-0.3 -3,-0.1 15,-0.1 -0.577 92.9-145.9-127.7 69.2 73.8 63.2 -15.2 53 53 A P + 0 0 30 0, 0.0 2,-0.3 0, 0.0 -7,-0.1 -0.005 44.2 118.9 -38.2 121.9 72.0 59.9 -15.6 54 54 A N - 0 0 68 -9,-0.1 -2,-0.1 13,-0.0 -4,-0.0 -0.971 57.5 -63.9-172.6 175.6 71.9 57.9 -12.4 55 55 A L S S+ 0 0 9 -2,-0.3 13,-0.2 1,-0.1 -48,-0.1 -0.996 105.5 40.8-125.2 129.1 69.7 56.3 -9.7 56 56 A P S S+ 0 0 2 0, 0.0 11,-0.8 0, 0.0 2,-0.3 0.451 76.3 171.0 -79.1 163.4 67.9 57.9 -8.0 57 57 A Y E -BC 6 66A 4 -51,-1.5 -51,-2.3 9,-0.2 2,-0.4 -0.932 19.2-153.4-132.2 155.5 66.4 60.5 -10.3 58 58 A Y E -BC 5 65A 15 7,-2.7 7,-3.0 -2,-0.3 2,-0.5 -0.974 13.7-179.7-135.4 118.9 63.5 62.9 -9.7 59 59 A I E +BC 4 64A 28 -55,-2.6 -55,-3.3 -2,-0.4 2,-0.2 -0.976 15.0 142.3-125.2 125.8 61.4 64.2 -12.6 60 60 A D - 0 0 29 3,-2.4 3,-0.1 -2,-0.5 -58,-0.1 -0.833 66.0 -72.4-145.0-177.2 58.5 66.7 -12.3 61 61 A G S S+ 0 0 70 -60,-0.5 3,-0.1 -2,-0.2 -59,-0.1 0.535 128.3 34.6 -61.2 -5.1 57.0 69.6 -14.1 62 62 A D S S+ 0 0 119 1,-0.3 2,-0.3 0, 0.0 -1,-0.2 0.687 119.6 12.4-120.5 -29.3 59.9 71.9 -13.2 63 63 A V - 0 0 41 -3,-0.1 -3,-2.4 2,-0.0 2,-0.4 -0.939 44.9-143.7-148.3 169.9 63.1 69.8 -13.1 64 64 A K E +C 59 0A 102 -2,-0.3 -13,-0.3 -5,-0.2 2,-0.3 -0.955 38.0 175.3-136.0 109.6 64.9 66.6 -13.9 65 65 A L E -C 58 0A 47 -7,-3.0 -7,-2.7 -2,-0.4 2,-0.3 -0.869 21.1-179.1-125.8 156.6 67.4 65.7 -11.2 66 66 A T E +C 57 0A 12 -2,-0.3 -9,-0.2 -9,-0.2 4,-0.1 -0.832 49.2 77.6-136.5 172.5 69.9 63.0 -10.2 67 67 A Q S >> S- 0 0 109 -11,-0.8 4,-2.2 -2,-0.3 3,-0.9 0.764 73.1-123.8 82.8 104.5 72.2 62.7 -7.1 68 68 A S H 3> S+ 0 0 10 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.808 108.8 49.8 -46.5 -40.6 70.3 61.6 -4.0 69 69 A M H 3> S+ 0 0 40 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.832 108.6 51.4 -73.2 -31.3 71.4 64.6 -1.9 70 70 A A H <> S+ 0 0 44 -3,-0.9 4,-1.6 2,-0.2 -2,-0.2 0.899 112.1 49.4 -69.6 -38.4 70.4 67.2 -4.6 71 71 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.932 111.6 44.7 -66.4 -49.3 67.0 65.5 -4.8 72 72 A I H X S+ 0 0 2 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.906 115.1 49.5 -65.2 -38.4 66.2 65.5 -1.1 73 73 A R H X S+ 0 0 61 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.820 107.9 54.5 -68.6 -31.1 67.5 69.1 -0.7 74 74 A Y H X S+ 0 0 43 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.952 109.0 47.1 -66.4 -49.1 65.4 70.2 -3.7 75 75 A I H < S+ 0 0 3 -4,-2.1 4,-0.4 1,-0.2 -2,-0.2 0.904 115.9 45.3 -58.0 -43.1 62.2 68.9 -2.1 76 76 A A H ><>S+ 0 0 0 -4,-2.0 5,-2.5 1,-0.2 3,-1.1 0.886 110.7 53.7 -68.1 -39.3 63.1 70.5 1.2 77 77 A D H ><5S+ 0 0 91 -4,-2.6 3,-1.8 1,-0.3 -2,-0.2 0.855 100.8 60.0 -63.7 -36.6 64.1 73.8 -0.5 78 78 A K T 3<5S+ 0 0 124 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.688 109.9 44.1 -65.9 -16.5 60.6 73.9 -2.2 79 79 A H T < 5S- 0 0 62 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.084 118.3-110.8-114.4 20.1 59.2 73.9 1.3 80 80 A N T < 5S+ 0 0 136 -3,-1.8 -3,-0.2 1,-0.1 3,-0.2 0.852 79.7 127.9 54.1 42.3 61.6 76.5 2.7 81 81 A M < + 0 0 27 -5,-2.5 69,-0.2 -8,-0.2 -4,-0.2 0.394 41.1 85.5-107.9 2.3 63.3 73.9 4.9 82 82 A L S S- 0 0 15 -6,-0.3 10,-0.2 1,-0.2 11,-0.1 0.700 105.1 -74.0 -78.1 -18.2 67.0 74.4 4.0 83 83 A G - 0 0 11 -3,-0.2 -1,-0.2 1,-0.1 6,-0.1 -0.247 26.8-116.5 131.2 140.2 67.7 77.2 6.4 84 84 A G S S+ 0 0 63 -2,-0.1 -1,-0.1 -3,-0.1 3,-0.1 0.577 94.0 15.2 -81.6 -11.3 66.9 80.9 6.8 85 85 A C S > S- 0 0 55 -3,-0.1 4,-3.0 1,-0.1 5,-0.3 -0.966 87.1 -94.3-153.7 165.9 70.5 82.1 6.7 86 86 A P H > S+ 0 0 95 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.897 122.6 51.9 -51.4 -44.7 74.0 80.9 5.7 87 87 A K H > S+ 0 0 168 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.921 114.0 42.5 -59.8 -45.8 74.8 79.9 9.3 88 88 A E H > S+ 0 0 73 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.897 113.3 51.7 -69.2 -40.7 71.6 77.8 9.6 89 89 A R H X S+ 0 0 100 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.863 110.6 49.9 -63.8 -34.1 71.9 76.3 6.1 90 90 A A H X S+ 0 0 59 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.852 106.9 54.3 -71.6 -36.2 75.5 75.3 7.0 91 91 A E H X S+ 0 0 46 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.940 111.0 46.6 -61.6 -46.2 74.4 73.7 10.3 92 92 A I H X S+ 0 0 1 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.869 112.3 49.2 -64.9 -37.5 71.9 71.7 8.2 93 93 A S H X S+ 0 0 46 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.828 109.1 53.4 -71.7 -30.5 74.6 70.7 5.7 94 94 A M H X S+ 0 0 108 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.899 107.4 50.8 -69.3 -40.2 76.9 69.7 8.5 95 95 A L H X S+ 0 0 10 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.893 108.0 53.8 -63.2 -40.4 74.3 67.4 9.9 96 96 A E H X S+ 0 0 20 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.968 110.9 45.0 -56.4 -56.7 73.8 65.9 6.4 97 97 A G H X S+ 0 0 31 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.884 110.9 53.4 -55.2 -43.8 77.5 65.1 6.2 98 98 A A H X S+ 0 0 32 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.878 111.2 46.5 -61.2 -39.7 77.7 63.7 9.7 99 99 A V H >X S+ 0 0 2 -4,-2.2 4,-2.6 1,-0.2 3,-0.7 0.902 109.1 55.0 -69.2 -41.4 74.8 61.4 9.0 100 100 A L H 3X>S+ 0 0 32 -4,-2.6 4,-3.3 1,-0.2 5,-0.6 0.854 97.6 63.1 -61.9 -34.2 76.4 60.3 5.7 101 101 A D H 3X5S+ 0 0 96 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.885 112.0 38.8 -57.3 -36.3 79.6 59.3 7.5 102 102 A I H X S+ 0 0 1 -4,-1.6 4,-1.5 1,-0.2 3,-1.2 0.948 112.3 49.4 -71.9 -52.2 77.9 51.0 6.5 107 107 A S H 3< S+ 0 0 33 -4,-1.8 4,-0.5 1,-0.2 -2,-0.2 0.815 101.3 64.1 -60.5 -32.1 77.6 50.6 2.7 108 108 A R T 3< S+ 0 0 172 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.764 115.5 29.8 -65.2 -24.7 81.4 50.8 2.2 109 109 A I T X4 S+ 0 0 22 -3,-1.2 3,-1.3 -4,-0.5 -1,-0.2 0.567 100.6 83.5-108.8 -11.5 81.9 47.5 4.1 110 110 A A T 3< S+ 0 0 0 -4,-1.5 99,-2.0 1,-0.2 100,-2.0 0.596 90.1 51.4 -68.9 -12.4 78.5 45.9 3.3 111 111 A Y T 3 S+ 0 0 119 -4,-0.5 -1,-0.2 97,-0.3 2,-0.2 0.407 88.2 106.0-105.0 1.9 79.6 44.5 -0.1 112 112 A S X - 0 0 33 -3,-1.3 3,-1.1 1,-0.1 4,-0.1 -0.535 68.8-138.0 -86.8 149.2 82.8 42.8 1.1 113 113 A K T 3 S+ 0 0 188 1,-0.3 3,-0.3 -2,-0.2 -1,-0.1 0.762 108.9 54.5 -71.5 -24.7 83.4 39.1 1.5 114 114 A D T >> + 0 0 103 1,-0.2 4,-2.0 2,-0.1 3,-0.7 -0.110 69.1 137.5-100.3 34.6 85.1 40.0 4.8 115 115 A F H <> + 0 0 14 -3,-1.1 4,-3.3 1,-0.2 -1,-0.2 0.871 64.7 58.1 -46.6 -49.0 82.2 41.9 6.2 116 116 A E H 3> S+ 0 0 119 -3,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.876 109.0 43.6 -53.2 -44.1 82.5 40.5 9.7 117 117 A T H <> S+ 0 0 103 -3,-0.7 4,-1.3 2,-0.2 -1,-0.2 0.921 116.2 46.4 -69.6 -43.7 86.0 41.7 10.2 118 118 A L H X S+ 0 0 67 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.880 107.4 60.5 -64.7 -36.2 85.3 45.1 8.7 119 119 A K H X S+ 0 0 46 -4,-3.3 4,-3.1 -5,-0.3 5,-0.2 0.896 98.9 56.2 -57.2 -43.6 82.2 45.2 10.9 120 120 A V H X S+ 0 0 102 -4,-1.5 4,-0.9 1,-0.2 -1,-0.2 0.930 110.6 43.5 -55.9 -48.0 84.3 44.9 14.1 121 121 A D H >X S+ 0 0 83 -4,-1.3 4,-0.9 2,-0.2 3,-0.6 0.922 114.1 50.5 -65.2 -44.4 86.4 48.0 13.2 122 122 A F H >X S+ 0 0 19 -4,-2.6 4,-2.1 1,-0.2 3,-1.3 0.944 109.2 50.6 -59.3 -48.7 83.3 50.0 12.1 123 123 A L H 3< S+ 0 0 34 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.674 104.8 57.8 -65.2 -16.9 81.4 49.2 15.3 124 124 A S H << S+ 0 0 65 -4,-0.9 -1,-0.3 -3,-0.6 4,-0.2 0.701 113.9 39.2 -84.4 -19.1 84.4 50.3 17.3 125 125 A K H XX S+ 0 0 110 -3,-1.3 4,-1.3 -4,-0.9 3,-0.6 0.718 98.7 76.9 -98.2 -25.5 84.2 53.7 15.6 126 126 A L H 3X S+ 0 0 2 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.860 84.7 63.1 -54.0 -43.5 80.4 54.0 15.5 127 127 A P H 3> S+ 0 0 51 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.891 103.1 47.6 -51.1 -47.0 80.0 55.0 19.2 128 128 A E H <> S+ 0 0 105 -3,-0.6 4,-1.0 -4,-0.2 -2,-0.2 0.881 113.4 49.4 -63.7 -37.4 82.0 58.2 18.9 129 129 A M H X S+ 0 0 46 -4,-1.3 4,-0.9 1,-0.2 3,-0.5 0.928 112.9 46.1 -67.0 -45.4 80.0 59.1 15.8 130 130 A L H >X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 3,-0.6 0.886 103.9 63.6 -64.9 -39.2 76.6 58.4 17.5 131 131 A K H 3X S+ 0 0 107 -4,-2.7 4,-2.6 -5,-0.3 -1,-0.2 0.823 95.8 57.5 -57.9 -32.4 77.7 60.4 20.6 132 132 A M H 3X S+ 0 0 140 -4,-1.0 4,-1.7 -3,-0.5 -1,-0.2 0.902 111.5 42.8 -67.2 -33.9 77.9 63.6 18.7 133 133 A F H < S+ 0 0 87 -4,-2.6 3,-1.1 1,-0.2 4,-0.4 0.875 110.0 56.6 -65.5 -38.9 74.8 65.4 22.6 136 136 A R H 3< S+ 0 0 59 -4,-1.7 3,-0.5 1,-0.2 -1,-0.2 0.859 110.9 45.3 -60.7 -34.5 73.1 67.3 19.8 137 137 A L T >< S+ 0 0 7 -4,-2.0 3,-0.7 1,-0.2 -1,-0.2 0.404 84.0 91.1 -92.3 1.1 69.8 65.9 21.0 138 138 A C T < S+ 0 0 47 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.1 0.771 107.7 20.0 -70.1 -20.3 70.1 66.3 24.7 139 139 A H T 3 S+ 0 0 179 -3,-0.5 2,-0.3 -4,-0.4 -1,-0.2 0.020 118.4 73.4-134.2 27.3 68.5 69.7 24.5 140 140 A K < - 0 0 80 -3,-0.7 6,-0.1 1,-0.1 -1,-0.1 -0.993 60.2-151.3-145.7 134.6 66.7 69.4 21.1 141 141 A T S S+ 0 0 55 -2,-0.3 2,-0.2 -3,-0.0 5,-0.2 0.924 91.5 13.5 -67.6 -46.5 63.6 67.5 20.0 142 142 A Y B > S-D 145 0B 34 3,-2.4 3,-1.8 5,-0.1 5,-0.1 -0.760 96.7 -90.9-123.5 170.3 64.9 67.2 16.4 143 143 A L T 3 S+ 0 0 0 1,-0.3 5,-0.1 -2,-0.2 3,-0.1 0.816 127.1 34.3 -54.1 -35.4 68.4 67.8 14.9 144 144 A N T 3 S- 0 0 37 3,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.240 123.9 -95.2-105.4 14.1 67.7 71.4 14.1 145 145 A G B < S-D 142 0B 12 -3,-1.8 -3,-2.4 1,-0.2 -1,-0.2 -0.929 84.2 -7.4 120.1-138.0 65.4 72.1 17.1 146 146 A D S S+ 0 0 124 -2,-0.4 2,-0.4 -5,-0.2 -1,-0.2 0.735 119.3 64.8 -74.4 -23.3 61.7 72.1 17.5 147 147 A H S S- 0 0 152 -3,-0.2 -3,-0.4 -5,-0.1 2,-0.1 -0.825 84.9-112.4-110.2 145.7 61.0 71.5 13.8 148 148 A V - 0 0 10 -2,-0.4 2,-0.3 -5,-0.1 -2,-0.1 -0.414 32.3-178.2 -71.3 140.1 61.8 68.6 11.5 149 149 A T >> - 0 0 8 -2,-0.1 3,-1.6 -67,-0.0 4,-0.7 -0.860 44.1 -96.1-130.9 165.6 64.4 69.0 8.7 150 150 A H H >> S+ 0 0 0 -2,-0.3 4,-1.4 1,-0.3 3,-0.6 0.782 118.3 66.1 -59.6 -26.9 65.5 66.5 6.1 151 151 A P H 3> S+ 0 0 0 0, 0.0 4,-3.2 0, 0.0 -1,-0.3 0.838 92.3 64.7 -64.2 -26.2 68.6 65.5 8.1 152 152 A D H <> S+ 0 0 0 -3,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.904 104.5 43.8 -59.5 -41.0 66.2 64.0 10.7 153 153 A F H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 3,-1.1 0.933 112.1 46.0 -66.0 -50.7 70.4 50.5 9.3 162 162 A V H 3X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.3 7,-0.2 0.769 105.0 63.1 -66.8 -23.4 73.0 50.2 12.1 163 163 A L H 3< S+ 0 0 41 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.763 102.1 51.4 -70.7 -22.8 70.3 48.6 14.4 164 164 A Y H << S+ 0 0 92 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 0.841 110.8 47.7 -78.2 -35.7 70.2 45.8 11.8 165 165 A M H < S+ 0 0 10 -4,-1.3 -2,-0.2 1,-0.3 -1,-0.1 0.894 138.0 2.5 -69.8 -40.3 74.0 45.4 12.0 166 166 A D >< - 0 0 47 -4,-2.5 3,-2.3 -5,-0.1 -1,-0.3 -0.770 62.0-160.4-152.9 99.1 73.9 45.5 15.8 167 167 A P T 3 S+ 0 0 97 0, 0.0 3,-0.2 0, 0.0 -4,-0.1 0.609 94.9 50.3 -55.2 -14.2 70.6 45.7 17.7 168 168 A M T > S+ 0 0 129 1,-0.1 3,-1.5 2,-0.1 4,-0.3 0.318 73.8 103.2-109.6 8.1 72.4 47.0 20.8 169 169 A C T < S+ 0 0 17 -3,-2.3 -1,-0.1 1,-0.3 3,-0.1 0.620 85.6 48.2 -67.3 -10.3 74.5 49.8 19.3 170 170 A L T > S+ 0 0 5 -3,-0.2 3,-1.9 -4,-0.2 7,-0.3 0.383 78.5 101.4-108.7 2.6 72.0 52.3 20.7 171 171 A D T < S+ 0 0 110 -3,-1.5 -2,-0.1 1,-0.3 -1,-0.1 0.840 87.5 44.0 -55.1 -37.2 71.9 51.0 24.3 172 172 A A T 3 S+ 0 0 80 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.404 107.1 67.6 -89.2 3.8 74.3 53.6 25.6 173 173 A F X> + 0 0 20 -3,-1.9 4,-1.8 1,-0.1 3,-0.5 -0.631 52.7 166.5-126.2 75.7 72.4 56.4 23.6 174 174 A P H 3> S+ 0 0 75 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.818 77.1 56.6 -57.8 -35.4 68.9 56.9 25.1 175 175 A K H 3> S+ 0 0 79 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.867 108.7 46.8 -66.6 -36.0 68.3 60.2 23.2 176 176 A L H <> S+ 0 0 0 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.862 110.5 53.4 -72.3 -35.2 68.9 58.5 19.9 177 177 A V H X S+ 0 0 51 -4,-1.8 4,-1.5 -7,-0.3 -2,-0.2 0.944 113.7 42.2 -62.1 -47.2 66.7 55.6 20.9 178 178 A C H X S+ 0 0 58 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.845 110.0 57.7 -68.6 -35.6 63.9 58.1 21.7 179 179 A F H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.915 105.6 50.2 -60.7 -44.1 64.6 60.1 18.6 180 180 A K H X S+ 0 0 33 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.904 113.2 45.5 -62.2 -41.1 64.0 57.1 16.4 181 181 A K H X S+ 0 0 134 -4,-1.5 4,-0.8 1,-0.2 -2,-0.2 0.898 109.6 56.2 -68.3 -39.0 60.7 56.4 18.2 182 182 A R H < S+ 0 0 81 -4,-2.9 3,-0.4 1,-0.2 4,-0.3 0.874 106.3 49.7 -61.0 -38.2 59.8 60.1 17.9 183 183 A I H >< S+ 0 0 0 -4,-2.1 3,-1.5 1,-0.2 -1,-0.2 0.916 110.3 49.9 -65.5 -43.3 60.2 60.0 14.1 184 184 A E H 3< S+ 0 0 53 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.621 103.4 63.1 -70.7 -12.2 58.0 56.9 14.0 185 185 A A T 3< S+ 0 0 74 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.497 74.2 107.4 -89.9 -7.1 55.5 58.8 16.1 186 186 A I S <> S- 0 0 14 -3,-1.5 4,-2.8 -4,-0.3 3,-0.5 -0.622 76.4-131.5 -71.4 125.0 55.0 61.4 13.4 187 187 A P H > S+ 0 0 96 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.877 103.7 48.5 -44.7 -52.3 51.5 60.6 11.9 188 188 A Q H > S+ 0 0 47 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.878 114.8 46.4 -59.9 -38.4 52.5 60.7 8.3 189 189 A I H > S+ 0 0 0 -3,-0.5 4,-3.0 -6,-0.2 5,-0.2 0.924 111.1 49.5 -70.9 -46.5 55.5 58.5 9.0 190 190 A D H X S+ 0 0 63 -4,-2.8 4,-1.2 1,-0.2 -2,-0.2 0.932 112.8 49.5 -57.6 -44.9 53.6 55.9 11.1 191 191 A K H < S+ 0 0 162 -4,-2.5 4,-0.3 -5,-0.3 -1,-0.2 0.896 112.6 47.9 -60.9 -41.1 51.0 55.8 8.3 192 192 A Y H >< S+ 0 0 0 -4,-1.8 3,-1.5 1,-0.2 6,-0.5 0.926 107.8 52.6 -66.9 -47.5 53.7 55.3 5.7 193 193 A L H 3< S+ 0 0 39 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.748 113.9 46.1 -61.2 -23.0 55.6 52.5 7.5 194 194 A K T 3< S+ 0 0 157 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.449 99.7 92.5 -98.1 -2.9 52.3 50.7 7.8 195 195 A S S X S- 0 0 37 -3,-1.5 3,-0.6 -4,-0.3 -3,-0.1 -0.283 87.3-110.9 -87.1 174.1 51.3 51.3 4.1 196 196 A S T 3 S+ 0 0 126 1,-0.2 -1,-0.1 -2,-0.1 -4,-0.1 0.582 111.8 67.8 -80.0 -11.2 51.9 49.1 1.1 197 197 A K T 3 S+ 0 0 97 -5,-0.2 -1,-0.2 2,-0.1 2,-0.1 0.724 75.3 107.7 -79.9 -23.4 54.4 51.6 -0.3 198 198 A Y < - 0 0 62 -3,-0.6 2,-0.7 -6,-0.5 -5,-0.0 -0.363 54.2-160.2 -63.4 128.0 56.9 50.9 2.4 199 199 A I + 0 0 12 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.1 -0.929 14.5 173.7-110.9 106.0 60.0 49.0 1.4 200 200 A A + 0 0 36 -2,-0.7 -1,-0.1 1,-0.2 -189,-0.1 0.717 49.2 79.9 -85.6 -22.5 61.6 47.4 4.4 201 201 A W + 0 0 41 13,-0.1 -1,-0.2 -192,-0.1 2,-0.1 -0.994 69.3 28.6-153.0 150.2 64.3 45.4 2.7 202 202 A P - 0 0 1 0, 0.0 -191,-2.7 0, 0.0 -190,-0.3 0.582 51.0-166.7 -83.5 172.5 66.9 45.3 1.3 203 203 A L S S+ 0 0 0 8,-1.7 -191,-2.2 -192,-0.2 9,-0.2 0.907 79.4 17.4 -84.1 -51.3 69.0 48.1 2.9 204 204 A Q S S- 0 0 5 7,-1.9 -193,-0.2 1,-0.3 -192,-0.1 -0.263 117.1 -52.4-102.6-166.3 71.8 48.1 0.3 205 205 A G > - 0 0 8 -2,-0.1 3,-1.8 1,-0.1 -1,-0.3 -0.330 59.8-104.8 -67.7 158.2 71.7 46.5 -3.1 206 206 A W T 3 S+ 0 0 21 1,-0.3 7,-1.9 6,-0.2 -1,-0.1 0.763 118.1 60.2 -55.3 -29.6 70.5 42.9 -3.3 207 207 A Q T 3 S+ 0 0 129 5,-0.2 -1,-0.3 6,-0.1 5,-0.1 0.641 79.4 117.6 -76.5 -14.7 74.1 41.7 -3.9 208 208 A A < - 0 0 10 -3,-1.8 4,-0.3 3,-0.1 -97,-0.3 -0.151 65.6-138.4 -56.7 146.0 75.4 43.1 -0.6 209 209 A T S S+ 0 0 82 -99,-2.0 2,-0.4 1,-0.2 -98,-0.2 0.798 96.1 37.4 -73.2 -31.0 76.9 40.8 2.0 210 210 A F S S+ 0 0 22 -100,-2.0 -1,-0.2 1,-0.1 -6,-0.1 -0.987 130.4 7.1-124.5 133.1 75.1 42.8 4.7 211 211 A G S S+ 0 0 4 -2,-0.4 -7,-1.9 1,-0.2 -8,-1.7 0.680 106.6 111.3 73.1 16.7 71.7 44.3 4.2 212 212 A G + 0 0 14 -4,-0.3 -1,-0.2 -10,-0.2 -6,-0.2 -0.366 34.4 67.0-108.8-169.4 71.3 42.5 0.9 213 213 A G S S- 0 0 23 -7,-1.9 -5,-0.1 1,-0.2 -6,-0.1 -0.210 89.6 -79.4 86.5 178.0 69.1 39.7 -0.4 214 214 A D S S+ 0 0 88 1,-0.2 -1,-0.2 2,-0.1 -13,-0.1 0.652 111.7 35.4 -92.5 -17.6 65.4 39.6 -0.9 215 215 A H 0 0 157 -3,-0.1 -1,-0.2 1,-0.1 -3,-0.1 -0.988 360.0 360.0-138.8 147.6 64.5 39.0 2.8 216 216 A P 0 0 116 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.060 360.0 360.0 -51.9 360.0 66.0 40.2 6.1