==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 23-MAR-98 1PMT . COMPND 2 MOLECULE: GLUTATHIONE TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PROTEUS MIRABILIS; . AUTHOR J.ROSSJOHN,G.POLEKHINA,S.C.FEIL,N.ALLOCATI,M.MASULLI,C.DIILI . 201 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10312.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 148 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 11 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 38.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 1 0 0 0 0 3 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 1 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 1 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 29 0, 0.0 25,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.9 36.1 -6.6 12.8 2 2 A K E -aB 26 56A 50 54,-1.7 54,-2.4 23,-0.2 2,-0.6 -0.950 360.0-159.3-120.8 118.3 32.4 -6.8 12.0 3 3 A L E -aB 27 55A 1 23,-1.9 25,-1.8 -2,-0.5 2,-0.4 -0.833 10.7-149.6 -96.0 119.3 29.8 -4.6 13.7 4 4 A Y E +aB 28 54A 10 50,-2.3 50,-1.1 -2,-0.6 2,-0.3 -0.727 33.7 156.9 -86.1 137.7 26.3 -6.0 13.5 5 5 A Y E -a 29 0A 24 23,-1.9 25,-1.8 -2,-0.4 5,-0.0 -0.925 41.3-137.3-153.7 175.8 23.7 -3.2 13.5 6 6 A T > - 0 0 24 -2,-0.3 3,-1.8 23,-0.2 5,-0.3 -0.985 46.4 -97.6-140.5 129.6 20.2 -1.9 12.6 7 7 A P T 3 S+ 0 0 54 0, 0.0 3,-0.1 0, 0.0 192,-0.0 -0.246 103.5 3.3 -54.7 124.7 19.8 1.6 11.1 8 8 A G T 3 S+ 0 0 22 1,-0.2 155,-0.1 192,-0.0 191,-0.0 0.263 104.1 113.9 85.9 -12.7 18.9 4.2 13.6 9 9 A S S X S- 0 0 33 -3,-1.8 3,-1.1 1,-0.1 -1,-0.2 0.156 90.8 -78.2 -75.5-161.8 19.1 1.9 16.6 10 10 A C T > S+ 0 0 14 1,-0.2 3,-1.8 42,-0.2 150,-0.1 0.682 119.5 79.4 -75.5 -16.2 21.5 2.1 19.5 11 11 A S T 3> S+ 0 0 0 -5,-0.3 4,-1.4 1,-0.3 -1,-0.2 0.633 74.3 81.3 -64.6 -12.8 24.2 0.4 17.3 12 12 A L H <> S+ 0 0 2 -3,-1.1 4,-2.7 1,-0.2 -1,-0.3 0.826 83.2 61.6 -60.3 -33.6 24.6 3.9 15.9 13 13 A S H <> S+ 0 0 3 -3,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.975 107.2 38.9 -59.7 -60.2 26.7 4.8 18.9 14 14 A P H > S+ 0 0 1 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.743 114.0 59.1 -64.4 -20.9 29.5 2.2 18.2 15 15 A H H X S+ 0 0 1 -4,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.968 105.8 45.8 -68.8 -54.7 29.2 3.0 14.5 16 16 A I H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.867 115.1 50.3 -54.3 -37.6 30.0 6.7 15.1 17 17 A V H X S+ 0 0 0 -4,-1.9 4,-1.4 -5,-0.2 -1,-0.2 0.860 101.7 59.4 -72.1 -36.4 32.9 5.5 17.3 18 18 A L H <>S+ 0 0 0 -4,-2.1 5,-1.6 1,-0.2 4,-0.3 0.894 109.4 44.7 -59.6 -40.0 34.3 3.1 14.8 19 19 A R H ><5S+ 0 0 48 -4,-1.6 3,-2.1 1,-0.2 -1,-0.2 0.925 107.9 55.5 -69.5 -48.1 34.8 6.0 12.3 20 20 A E H 3<5S+ 0 0 20 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.774 107.3 52.1 -56.4 -27.8 36.3 8.4 14.9 21 21 A T T 3<5S- 0 0 0 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.617 105.5-137.8 -82.9 -12.8 38.8 5.8 15.6 22 22 A G T < 5 + 0 0 52 -3,-2.1 -3,-0.2 -4,-0.3 2,-0.2 0.938 48.5 155.4 54.9 51.1 39.5 5.6 11.9 23 23 A L < - 0 0 38 -5,-1.6 2,-0.7 54,-0.0 -1,-0.1 -0.496 51.5 -99.4-106.1 175.8 39.7 1.8 12.0 24 24 A D + 0 0 154 -2,-0.2 2,-0.3 2,-0.0 -5,-0.0 -0.846 58.8 143.9 -97.9 111.1 39.2 -1.1 9.6 25 25 A F - 0 0 53 -2,-0.7 2,-0.4 -23,-0.0 -23,-0.2 -0.973 38.8-143.7-146.5 158.9 35.7 -2.6 10.0 26 26 A S E -a 2 0A 60 -25,-2.8 -23,-1.9 -2,-0.3 2,-0.3 -0.970 18.4-151.3-123.7 138.7 32.9 -4.2 8.1 27 27 A I E -a 3 0A 46 -2,-0.4 2,-0.3 -25,-0.2 -23,-0.2 -0.792 8.9-170.0-110.5 154.9 29.2 -3.6 9.0 28 28 A E E -a 4 0A 16 -25,-1.8 -23,-1.9 -2,-0.3 -2,-0.0 -0.946 22.1-122.4-148.2 124.1 26.3 -6.0 8.4 29 29 A R E -a 5 0A 116 -2,-0.3 9,-2.2 -25,-0.2 2,-0.4 -0.211 19.7-153.0 -64.5 150.5 22.6 -5.2 8.8 30 30 A I E -D 37 0B 1 -25,-1.8 2,-0.9 7,-0.2 7,-0.2 -0.991 11.0-139.6-127.1 132.4 20.4 -7.2 11.2 31 31 A D E >>> -D 36 0B 76 5,-3.3 4,-1.7 -2,-0.4 5,-1.4 -0.838 14.8-165.9 -94.3 105.2 16.6 -7.7 10.7 32 32 A L T 345S+ 0 0 55 -2,-0.9 -1,-0.1 1,-0.2 5,-0.0 0.672 82.2 56.1 -65.8 -20.8 15.2 -7.3 14.3 33 33 A R T 345S+ 0 0 242 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.805 121.3 26.7 -82.3 -29.9 11.8 -8.7 13.4 34 34 A T T <45S- 0 0 75 -3,-0.5 -2,-0.2 2,-0.2 -1,-0.1 0.516 100.1-129.2-106.8 -10.2 13.1 -12.0 12.0 35 35 A K T <5 + 0 0 79 -4,-1.7 8,-2.3 1,-0.2 9,-0.5 0.852 65.4 132.7 61.4 38.0 16.3 -12.1 14.0 36 36 A K E < -DE 31 42B 111 -5,-1.4 -5,-3.3 6,-0.2 -1,-0.2 -0.924 59.3-119.6-123.9 145.6 18.2 -12.7 10.8 37 37 A T E > -D 30 0B 4 4,-2.4 3,-3.2 -2,-0.4 -7,-0.2 -0.379 37.9-105.7 -74.0 158.1 21.3 -11.1 9.3 38 38 A E T 3 S+ 0 0 114 -9,-2.2 -1,-0.1 1,-0.3 -8,-0.1 0.718 125.4 58.5 -59.5 -17.1 20.9 -9.4 5.9 39 39 A S T 3 S- 0 0 74 -10,-0.3 -1,-0.3 2,-0.1 -9,-0.1 0.393 124.9-106.1 -90.3 1.2 22.7 -12.5 4.5 40 40 A G S < S+ 0 0 52 -3,-3.2 2,-0.3 1,-0.2 -2,-0.2 0.735 70.8 142.2 83.3 24.1 19.9 -14.6 6.0 41 41 A K - 0 0 89 1,-0.1 -4,-2.4 -4,-0.1 2,-0.6 -0.697 61.4 -94.9-102.1 154.3 21.8 -16.2 8.9 42 42 A D B > -E 36 0B 97 -2,-0.3 3,-0.7 -6,-0.2 4,-0.2 -0.519 32.8-168.5 -66.2 108.9 20.5 -17.0 12.4 43 43 A F G >> S+ 0 0 0 -8,-2.3 4,-2.8 -2,-0.6 3,-1.0 0.708 79.8 68.9 -73.2 -23.0 21.4 -14.0 14.6 44 44 A L G 34 S+ 0 0 81 -9,-0.5 -1,-0.2 1,-0.3 6,-0.1 0.750 94.0 57.5 -69.8 -21.9 20.5 -15.8 17.9 45 45 A A G <4 S+ 0 0 82 -3,-0.7 -1,-0.3 1,-0.1 -2,-0.2 0.668 111.4 43.0 -81.0 -14.7 23.5 -18.1 17.3 46 46 A I T <4 S+ 0 0 38 -3,-1.0 -2,-0.2 1,-0.3 -1,-0.1 0.838 135.4 12.4 -92.4 -46.1 25.7 -14.9 17.2 47 47 A N >< - 0 0 3 -4,-2.8 3,-2.4 1,-0.1 -1,-0.3 -0.891 62.0-164.9-136.2 103.1 24.0 -13.2 20.1 48 48 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.794 92.5 64.1 -55.9 -28.4 21.7 -15.3 22.3 49 49 A K T 3 S- 0 0 100 2,-0.1 3,-0.1 -3,-0.1 -5,-0.1 0.596 100.1-141.8 -72.7 -11.5 20.4 -12.0 23.7 50 50 A G < + 0 0 3 -3,-2.4 2,-0.3 -7,-0.2 -6,-0.1 0.753 56.4 106.6 57.1 34.4 19.1 -11.1 20.2 51 51 A Q - 0 0 89 -8,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.834 59.6 -84.5-133.1 173.3 19.9 -7.4 20.1 52 52 A V S S+ 0 0 9 -2,-0.3 -42,-0.2 -3,-0.1 14,-0.1 -0.861 83.4 60.7-120.0 155.6 22.3 -5.0 18.5 53 53 A P + 0 0 8 0, 0.0 12,-0.8 0, 0.0 2,-0.3 0.501 60.9 157.9 -81.1 159.6 24.9 -3.8 18.8 54 54 A V E -BC 4 64A 0 -50,-1.1 -50,-2.3 10,-0.2 2,-0.4 -0.977 23.2-153.0-139.9 143.0 27.2 -6.8 18.6 55 55 A L E -BC 3 63A 0 8,-1.8 8,-2.6 -2,-0.3 2,-0.6 -0.986 4.0-155.7-128.7 131.2 30.9 -6.7 17.7 56 56 A Q E -BC 2 62A 59 -54,-2.4 -54,-1.7 -2,-0.4 6,-0.2 -0.902 17.7-149.8-102.6 123.9 33.0 -9.5 16.1 57 57 A L > - 0 0 15 4,-2.7 3,-2.1 -2,-0.6 -55,-0.0 -0.466 31.7 -99.8 -88.9 165.4 36.7 -9.1 16.8 58 58 A D T 3 S+ 0 0 141 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.601 121.8 56.8 -62.0 -11.4 39.4 -10.4 14.5 59 59 A N T 3 S- 0 0 131 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.199 121.0-102.9-105.2 17.1 39.8 -13.5 16.6 60 60 A G S < S+ 0 0 46 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.424 76.2 138.8 82.2 -1.7 36.2 -14.6 16.3 61 61 A D - 0 0 90 1,-0.0 -4,-2.7 -5,-0.0 2,-0.4 -0.546 46.1-135.7 -79.9 142.9 35.2 -13.4 19.8 62 62 A I E -C 56 0A 46 -2,-0.2 2,-0.5 -6,-0.2 -6,-0.2 -0.829 14.1-167.0-102.0 134.7 31.9 -11.7 20.3 63 63 A L E -C 55 0A 43 -8,-2.6 -8,-1.8 -2,-0.4 2,-0.2 -0.963 12.4-176.4-120.2 112.2 31.4 -8.5 22.4 64 64 A T E +C 54 0A 31 -2,-0.5 -10,-0.2 -10,-0.2 4,-0.1 -0.517 42.4 62.0-101.8 173.5 27.9 -7.6 23.2 65 65 A E S >> S- 0 0 101 -12,-0.8 4,-2.5 -2,-0.2 3,-0.8 0.781 73.3-119.7 77.9 112.8 26.5 -4.5 25.1 66 66 A G H 3> S+ 0 0 16 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.891 110.4 51.5 -43.6 -59.7 27.0 -1.1 23.7 67 67 A V H 3> S+ 0 0 29 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.801 112.2 47.4 -53.3 -35.3 29.0 0.4 26.6 68 68 A A H <> S+ 0 0 40 -3,-0.8 4,-2.2 2,-0.2 3,-0.3 0.926 113.9 49.5 -71.2 -45.0 31.4 -2.6 26.6 69 69 A I H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.959 108.2 48.8 -58.1 -58.7 31.8 -2.2 22.8 70 70 A V H X S+ 0 0 1 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.725 113.6 50.6 -57.5 -22.1 32.5 1.5 22.7 71 71 A Q H X S+ 0 0 36 -4,-0.7 4,-1.7 -5,-0.3 -1,-0.2 0.867 105.7 52.4 -83.5 -41.0 35.1 1.0 25.4 72 72 A Y H < S+ 0 0 86 -4,-2.2 -2,-0.2 -3,-0.2 -3,-0.1 0.924 115.5 44.4 -59.5 -42.3 36.9 -1.9 23.7 73 73 A L H >X S+ 0 0 0 -4,-2.1 3,-3.3 1,-0.2 4,-0.8 0.998 111.8 47.3 -64.2 -68.8 37.2 0.3 20.6 74 74 A A H 3< S+ 0 0 0 -4,-1.7 8,-0.3 1,-0.3 9,-0.2 0.752 106.9 62.4 -45.3 -28.8 38.3 3.6 22.2 75 75 A D T 3< S+ 0 0 62 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.384 97.7 57.1 -81.2 3.2 40.9 1.6 24.2 76 76 A L T <4 S+ 0 0 85 -3,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.722 111.2 39.2-102.0 -30.4 42.7 0.5 21.0 77 77 A K >< + 0 0 68 -4,-0.8 3,-1.3 -3,-0.2 4,-0.4 -0.594 66.2 163.4-120.3 69.2 43.4 4.0 19.7 78 78 A P G > + 0 0 73 0, 0.0 3,-4.2 0, 0.0 5,-0.2 0.918 66.1 71.2 -50.5 -53.5 44.3 6.0 22.8 79 79 A D G 3 S+ 0 0 119 1,-0.3 -2,-0.0 2,-0.1 0, 0.0 0.719 92.9 57.5 -36.5 -35.4 45.9 8.9 20.8 80 80 A R G < S- 0 0 133 -3,-1.3 -1,-0.3 -6,-0.1 -6,-0.0 0.683 101.3-140.8 -73.7 -18.7 42.5 10.0 19.6 81 81 A N < + 0 0 82 -3,-4.2 -2,-0.1 -4,-0.4 -6,-0.1 0.964 49.4 147.8 57.4 63.1 41.4 10.4 23.2 82 82 A L S S+ 0 0 5 -8,-0.3 71,-2.3 -5,-0.3 72,-0.3 0.490 75.9 15.0 -99.5 -6.9 37.8 9.1 23.1 83 83 A I S S- 0 0 10 -9,-0.2 8,-0.0 -5,-0.2 7,-0.0 -0.394 85.1-102.2-134.5-149.8 38.3 7.8 26.6 84 84 A A - 0 0 0 -2,-0.1 3,-0.1 4,-0.1 -2,-0.0 -0.929 50.7 -84.9-141.6 154.3 40.7 8.3 29.6 85 85 A P > - 0 0 82 0, 0.0 3,-1.2 0, 0.0 6,-0.3 -0.299 55.2 -96.9 -63.6 156.6 43.4 5.8 30.5 86 86 A P T 3 S+ 0 0 81 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.086 109.9 28.1 -63.5 175.8 42.2 2.9 32.7 87 87 A K T 3 S+ 0 0 186 1,-0.2 2,-0.1 2,-0.1 3,-0.0 0.286 98.2 119.8 55.9 -15.9 42.8 3.2 36.5 88 88 A A S <> S- 0 0 31 -3,-1.2 4,-1.2 -2,-0.7 -1,-0.2 -0.379 70.8-126.6 -76.3 159.1 42.6 7.0 35.9 89 89 A L H >> S+ 0 0 123 2,-0.2 4,-1.4 1,-0.2 3,-0.7 0.968 105.7 56.4 -69.5 -56.0 39.9 9.1 37.6 90 90 A E H 3> S+ 0 0 86 1,-0.3 4,-1.2 2,-0.2 3,-0.4 0.866 105.7 56.0 -44.0 -41.8 38.5 10.8 34.6 91 91 A R H >> S+ 0 0 20 -6,-0.3 4,-2.5 1,-0.2 3,-0.7 0.923 101.4 55.0 -59.6 -45.9 37.8 7.4 33.2 92 92 A Y H S+ 0 0 39 -4,-1.9 4,-2.5 2,-0.2 5,-1.4 0.932 113.1 45.3 -62.1 -47.7 23.7 6.2 33.5 101 101 A L H <>S+ 0 0 0 -4,-2.7 5,-3.9 3,-0.2 4,-0.4 0.931 116.5 46.6 -62.4 -45.4 23.0 6.6 29.8 102 102 A A H <>S+ 0 0 25 -4,-2.7 5,-1.1 -5,-0.2 -2,-0.2 0.902 126.1 25.6 -63.9 -45.0 22.7 2.8 29.4 103 103 A S H <5S+ 0 0 49 -4,-2.9 -3,-0.2 3,-0.2 -2,-0.2 0.825 131.2 30.9 -92.0 -37.4 20.4 2.1 32.4 104 104 A E T <5S+ 0 0 86 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.1 0.833 132.0 22.9 -93.8 -38.5 18.5 5.4 33.0 105 105 A V T >>X S+ 0 0 46 -4,-1.0 3,-1.6 1,-0.3 4,-0.5 0.682 83.0 51.5 -25.3 -55.8 12.1 0.9 26.1 111 111 A P G >4 S+ 0 0 35 0, 0.0 3,-0.8 0, 0.0 -1,-0.3 0.821 100.8 62.3 -60.8 -32.5 8.4 1.2 27.1 112 112 A L G <4 S+ 0 0 30 -3,-2.3 -2,-0.2 1,-0.2 -3,-0.1 0.563 107.4 46.8 -69.7 -7.2 7.7 3.8 24.5 113 113 A F G <4 S+ 0 0 105 -3,-1.6 2,-0.3 -4,-0.4 -1,-0.2 0.487 92.7 95.2-109.5 -10.9 8.6 1.2 21.9 114 114 A S << - 0 0 62 -3,-0.8 3,-0.4 -4,-0.5 0, 0.0 -0.608 59.1-154.6 -86.4 144.5 6.6 -1.7 23.3 115 115 A S S S+ 0 0 131 -2,-0.3 -1,-0.1 1,-0.2 4,-0.1 0.817 94.7 59.0 -83.3 -33.2 3.2 -2.5 22.0 116 116 A D S S+ 0 0 135 2,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.339 79.0 113.2 -79.0 8.2 2.1 -4.2 25.2 117 117 A T S S- 0 0 25 -3,-0.4 5,-0.1 -6,-0.2 2,-0.1 -0.718 79.9-111.0 -84.2 119.6 2.7 -1.0 27.2 118 118 A P >> - 0 0 83 0, 0.0 3,-2.1 0, 0.0 4,-0.9 -0.283 18.8-133.7 -52.6 119.5 -0.6 0.4 28.5 119 119 A E T 34 S+ 0 0 170 1,-0.3 -2,-0.0 2,-0.2 -3,-0.0 0.703 106.2 59.6 -48.9 -19.5 -1.2 3.6 26.6 120 120 A S T 34 S+ 0 0 102 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.793 98.7 53.3 -81.2 -30.1 -2.0 5.1 30.0 121 121 A Y T <> S+ 0 0 119 -3,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.629 91.4 84.5 -77.9 -14.6 1.4 4.4 31.5 122 122 A L H X S+ 0 0 54 -4,-0.9 4,-2.1 1,-0.2 -1,-0.2 0.836 85.8 47.4 -59.1 -43.5 3.0 6.2 28.5 123 123 A P H > S+ 0 0 70 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.863 111.7 54.3 -69.0 -30.7 2.8 9.8 29.7 124 124 A V H > S+ 0 0 60 -4,-0.4 4,-1.5 2,-0.2 -2,-0.2 0.921 109.6 45.7 -64.7 -46.8 4.2 8.7 33.1 125 125 A V H X S+ 0 0 11 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.905 109.4 55.7 -63.2 -44.8 7.3 7.0 31.3 126 126 A K H X S+ 0 0 73 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.924 106.3 50.7 -54.3 -48.5 7.8 10.1 29.2 127 127 A N H X S+ 0 0 100 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.870 107.6 52.9 -59.3 -39.1 8.0 12.4 32.2 128 128 A K H X S+ 0 0 110 -4,-1.5 4,-1.0 1,-0.2 -1,-0.2 0.923 112.7 45.3 -62.1 -43.5 10.6 10.1 33.8 129 129 A L H X S+ 0 0 2 -4,-2.2 4,-1.6 2,-0.2 3,-0.3 0.887 108.7 55.1 -66.8 -43.1 12.7 10.3 30.6 130 130 A K H X S+ 0 0 56 -4,-2.9 4,-2.4 1,-0.2 3,-0.4 0.928 102.9 56.0 -57.0 -48.0 12.4 14.0 30.2 131 131 A S H X S+ 0 0 70 -4,-2.0 4,-1.4 1,-0.3 -1,-0.2 0.835 104.2 55.2 -53.0 -38.0 13.7 14.6 33.8 132 132 A K H X S+ 0 0 56 -4,-1.0 4,-1.8 -3,-0.3 -1,-0.3 0.908 110.1 44.6 -63.1 -43.1 16.8 12.6 32.8 133 133 A F H X S+ 0 0 0 -4,-1.6 4,-2.4 -3,-0.4 -2,-0.2 0.838 107.3 59.4 -71.1 -32.9 17.4 14.9 29.8 134 134 A V H X S+ 0 0 63 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.826 107.6 47.4 -61.6 -35.1 16.7 18.0 32.0 135 135 A Y H X S+ 0 0 119 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.908 110.0 50.3 -71.9 -47.3 19.6 16.9 34.2 136 136 A I H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.876 107.3 57.2 -58.4 -38.5 21.9 16.3 31.3 137 137 A N H X S+ 0 0 21 -4,-2.4 4,-1.7 2,-0.2 3,-0.5 0.963 105.7 49.1 -55.9 -52.4 21.0 19.8 30.1 138 138 A D H >< S+ 0 0 86 -4,-1.6 3,-0.5 1,-0.3 -2,-0.2 0.921 108.0 53.5 -52.2 -51.3 22.2 21.2 33.5 139 139 A V H >X S+ 0 0 16 -4,-2.3 4,-1.1 1,-0.2 3,-0.8 0.842 109.2 51.0 -53.9 -36.3 25.5 19.3 33.2 140 140 A L H 3< S+ 0 0 11 -4,-1.8 -1,-0.2 -3,-0.5 -2,-0.2 0.798 90.9 72.7 -75.6 -30.8 26.0 20.9 29.7 141 141 A S T << S+ 0 0 52 -4,-1.7 -1,-0.2 -3,-0.5 -2,-0.1 0.419 110.1 35.5 -66.5 7.5 25.4 24.5 30.7 142 142 A K T <4 S+ 0 0 164 -3,-0.8 2,-0.3 1,-0.3 -1,-0.2 0.606 120.6 33.1-128.8 -32.5 28.8 24.3 32.4 143 143 A Q S < S- 0 0 77 -4,-1.1 -1,-0.3 1,-0.2 6,-0.1 -0.840 70.6-121.9-127.3 166.1 31.0 22.1 30.2 144 144 A K S S+ 0 0 102 -2,-0.3 5,-0.2 4,-0.2 2,-0.2 0.996 94.1 20.0 -68.3 -67.8 31.4 21.3 26.5 145 145 A C B > S-F 148 0C 0 3,-1.9 3,-1.5 1,-0.1 5,-0.1 -0.609 87.2-106.2-101.6 164.8 30.8 17.5 26.5 146 146 A V T 3 S+ 0 0 0 1,-0.3 -1,-0.1 -2,-0.2 5,-0.1 0.852 118.7 38.1 -58.5 -38.3 29.0 15.4 29.1 147 147 A C T 3 S- 0 0 14 3,-0.2 2,-0.4 1,-0.0 -1,-0.3 -0.010 131.6 -62.5-104.5 29.8 32.3 13.8 30.4 148 148 A G B < S-F 145 0C 15 -3,-1.5 -3,-1.9 1,-0.2 -4,-0.2 -0.989 79.8 -42.5 137.1-142.6 34.5 16.9 30.2 149 149 A D S S+ 0 0 108 -2,-0.4 2,-0.2 -5,-0.2 -1,-0.2 0.822 108.5 65.6 -99.4 -42.6 35.8 19.1 27.5 150 150 A H S S- 0 0 60 -3,-0.2 -3,-0.2 1,-0.1 2,-0.1 -0.532 92.6 -95.3 -88.3 153.0 36.7 16.8 24.7 151 151 A F + 0 0 22 -2,-0.2 2,-0.3 -6,-0.1 -1,-0.1 -0.413 51.3 179.9 -63.2 131.2 34.4 14.5 22.7 152 152 A T >> - 0 0 0 -2,-0.1 3,-2.5 -4,-0.1 4,-1.1 -0.826 47.2 -93.5-132.1 170.6 34.2 11.0 24.1 153 153 A V H 3> S+ 0 0 1 -71,-2.3 4,-1.4 1,-0.3 5,-0.1 0.765 122.9 62.8 -53.3 -26.0 32.5 7.6 23.5 154 154 A A H 3> S+ 0 0 0 -72,-0.3 4,-1.5 1,-0.2 -1,-0.3 0.664 96.5 56.2 -75.1 -18.9 29.8 8.9 25.9 155 155 A D H <> S+ 0 0 0 -3,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.810 103.8 54.0 -81.7 -30.7 28.9 11.7 23.6 156 156 A A H X S+ 0 0 0 -4,-1.1 4,-2.6 2,-0.2 -2,-0.2 0.927 110.5 46.7 -65.8 -46.4 28.2 9.3 20.7 157 157 A Y H X S+ 0 0 12 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.896 112.6 48.5 -63.6 -44.5 25.8 7.3 22.9 158 158 A L H X S+ 0 0 0 -4,-1.5 4,-1.5 2,-0.2 -1,-0.2 0.910 111.3 51.0 -64.8 -41.0 24.0 10.4 24.2 159 159 A F H >X S+ 0 0 5 -4,-2.2 4,-0.9 1,-0.2 3,-0.6 0.964 111.2 47.8 -59.6 -52.0 23.7 11.7 20.6 160 160 A T H >< S+ 0 0 0 -4,-2.6 3,-0.8 1,-0.2 4,-0.5 0.897 110.9 51.4 -54.6 -45.8 22.2 8.4 19.4 161 161 A L H 3< S+ 0 0 0 -4,-2.4 3,-0.4 1,-0.2 4,-0.3 0.753 107.2 52.3 -66.2 -27.7 19.8 8.3 22.3 162 162 A S H << S+ 0 0 7 -4,-1.5 3,-0.5 -3,-0.6 -1,-0.2 0.623 95.1 71.6 -83.6 -13.0 18.5 11.8 21.7 163 163 A Q S << S+ 0 0 58 -4,-0.9 4,-0.4 -3,-0.8 -1,-0.2 0.742 93.7 56.0 -71.3 -24.1 17.8 10.9 18.0 164 164 A W S > S+ 0 0 24 -4,-0.5 4,-0.7 -3,-0.4 -1,-0.2 0.671 82.0 90.4 -79.7 -21.6 14.9 8.7 19.1 165 165 A A T >4>S+ 0 0 5 -3,-0.5 5,-2.2 -4,-0.3 3,-1.4 0.883 87.3 46.2 -42.8 -55.1 13.3 11.6 20.9 166 166 A P G >45S+ 0 0 92 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 0.918 106.0 58.7 -56.5 -47.9 11.2 12.8 17.9 167 167 A H G 345S+ 0 0 147 -4,-0.4 -2,-0.2 1,-0.3 -3,-0.1 0.563 113.0 40.2 -60.2 -11.1 10.0 9.2 17.0 168 168 A V G <<5S- 0 0 19 -3,-1.4 -1,-0.3 -4,-0.7 -3,-0.1 0.330 117.7-108.9-118.8 3.4 8.5 9.0 20.5 169 169 A A T < 5 + 0 0 67 -3,-1.9 2,-0.6 -4,-0.4 -2,-0.1 0.934 63.3 153.7 68.2 49.6 7.1 12.5 20.6 170 170 A L < - 0 0 13 -5,-2.2 2,-0.8 -6,-0.1 -1,-0.2 -0.927 33.9-149.8-113.0 109.0 9.6 13.8 23.3 171 171 A D + 0 0 84 -2,-0.6 3,-0.1 1,-0.2 4,-0.0 -0.697 33.8 154.3 -83.8 109.7 10.1 17.5 23.1 172 172 A L > + 0 0 8 -2,-0.8 3,-0.8 1,-0.1 7,-0.2 0.102 40.2 112.2-115.4 15.8 13.6 18.4 24.2 173 173 A T T 3 S+ 0 0 93 1,-0.2 6,-0.1 5,-0.1 -1,-0.1 0.834 70.8 59.6 -58.3 -35.9 13.7 21.6 22.1 174 174 A D T 3 S+ 0 0 86 1,-0.2 2,-2.6 -3,-0.1 -1,-0.2 0.806 78.9 93.2 -64.1 -31.9 13.7 23.8 25.2 175 175 A L <> + 0 0 10 -3,-0.8 4,-2.8 1,-0.2 3,-0.5 -0.378 55.1 174.8 -67.9 78.2 16.9 22.2 26.4 176 176 A S H > S+ 0 0 65 -2,-2.6 4,-2.4 1,-0.2 5,-0.3 0.851 72.9 49.3 -53.6 -47.6 19.1 24.9 24.9 177 177 A H H > S+ 0 0 91 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.815 114.8 47.1 -67.2 -27.1 22.5 23.7 26.2 178 178 A L H > S+ 0 0 0 -3,-0.5 4,-3.2 2,-0.2 -2,-0.2 0.936 112.1 49.2 -76.1 -50.0 21.7 20.2 25.0 179 179 A Q H X S+ 0 0 62 -4,-2.8 4,-4.1 2,-0.2 5,-0.3 0.940 110.5 48.3 -52.9 -57.2 20.5 21.3 21.6 180 180 A D H X S+ 0 0 107 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.830 114.8 48.9 -54.8 -33.0 23.6 23.5 20.9 181 181 A Y H X S+ 0 0 3 -4,-0.7 4,-0.9 -5,-0.3 -2,-0.2 0.907 112.7 46.2 -73.4 -43.5 25.6 20.5 22.0 182 182 A L H >X S+ 0 0 18 -4,-3.2 4,-2.2 1,-0.2 3,-1.2 0.947 112.1 50.8 -63.6 -47.4 23.6 18.2 19.8 183 183 A A H 3X S+ 0 0 52 -4,-4.1 4,-0.6 1,-0.3 -1,-0.2 0.880 107.6 54.6 -56.9 -39.2 24.0 20.6 16.8 184 184 A R H 3< S+ 0 0 95 -4,-1.6 4,-0.3 -5,-0.3 -1,-0.3 0.692 111.0 44.7 -69.6 -19.2 27.7 20.7 17.5 185 185 A I H X< S+ 0 0 1 -3,-1.2 3,-0.8 -4,-0.9 -2,-0.2 0.792 102.3 62.7 -92.6 -34.2 28.0 16.9 17.2 186 186 A A H 3< S+ 0 0 31 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.1 0.678 102.8 56.0 -63.7 -16.1 25.8 16.5 14.1 187 187 A Q T 3< S+ 0 0 144 -4,-0.6 -1,-0.3 -5,-0.2 -2,-0.2 0.743 77.6 110.8 -87.4 -28.8 28.5 18.6 12.4 188 188 A R S X> S- 0 0 71 -3,-0.8 4,-2.6 -4,-0.3 3,-0.8 -0.225 73.7-126.9 -50.7 131.8 31.4 16.3 13.3 189 189 A P H 3> S+ 0 0 93 0, 0.0 4,-3.3 0, 0.0 5,-0.2 0.931 104.7 42.3 -45.6 -66.4 32.7 14.7 10.1 190 190 A N H 3> S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 -171,-0.2 0.628 113.8 54.3 -62.7 -14.7 32.6 11.0 11.1 191 191 A V H <> S+ 0 0 0 -3,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.928 113.3 40.5 -81.2 -51.3 29.3 11.5 12.8 192 192 A H H X S+ 0 0 88 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.887 117.1 51.8 -60.5 -40.6 27.7 12.9 9.7 193 193 A S H X S+ 0 0 40 -4,-3.3 4,-2.2 -5,-0.3 -1,-0.2 0.946 111.9 43.8 -62.6 -49.9 29.6 10.3 7.7 194 194 A A H X S+ 0 0 0 -4,-1.7 4,-0.6 1,-0.2 -1,-0.2 0.807 112.1 55.5 -65.6 -30.5 28.3 7.4 9.8 195 195 A L H <>S+ 0 0 12 -4,-2.1 5,-2.0 2,-0.2 3,-0.3 0.873 107.9 47.5 -69.5 -40.2 24.8 8.9 9.8 196 196 A V H ><5S+ 0 0 77 -4,-2.0 3,-2.8 1,-0.2 -2,-0.2 0.958 106.1 57.1 -65.2 -51.8 24.7 9.0 5.9 197 197 A T H 3<5S+ 0 0 66 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.714 106.3 53.9 -52.3 -21.4 26.0 5.4 5.7 198 198 A E T 3<5S- 0 0 11 -4,-0.6 -1,-0.3 -3,-0.3 -2,-0.2 0.457 122.8-101.0 -96.6 -0.9 22.9 4.5 7.8 199 199 A G T < 5S+ 0 0 66 -3,-2.8 2,-0.4 1,-0.3 -3,-0.2 0.706 86.1 110.3 91.9 20.4 20.3 6.1 5.6 200 200 A L < 0 0 78 -5,-2.0 -1,-0.3 -4,-0.1 -2,-0.2 -0.955 360.0 360.0-127.3 147.0 19.7 9.3 7.6 201 201 A I 0 0 126 -2,-0.4 -9,-0.0 -3,-0.1 0, 0.0 -0.222 360.0 360.0 97.7 360.0 20.7 12.8 6.5