==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-JUN-06 2DSA . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA XENOVORANS; . AUTHOR E.I.TOCHEVA,M.E.P.MURPHY . 800 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32751.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 601 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 28 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 139 17.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 328 41.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 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 3 0 0 0 1 3 9 8 0 0 0 0 4 0 0 0 0 2 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 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 . 8 4 8 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 4 4 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 33 0, 0.0 25,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 127.2 43.5 29.3 0.9 2 2 A K E -aB 26 56A 80 54,-2.4 54,-2.9 23,-0.2 2,-0.6 -0.968 360.0-157.9-119.9 135.8 44.3 26.1 -1.0 3 3 A L E -aB 27 55A 0 23,-2.5 25,-2.8 -2,-0.4 2,-0.5 -0.958 11.1-148.0-112.2 117.8 42.0 24.0 -3.2 4 4 A Y E +aB 28 54A 5 50,-2.4 50,-0.8 -2,-0.6 2,-0.3 -0.723 35.8 161.3 -80.9 125.3 43.0 20.3 -3.6 5 5 A Y E -a 29 0A 20 23,-2.2 25,-2.4 -2,-0.5 5,-0.0 -0.917 39.9-147.4-141.8 161.4 41.9 19.3 -7.1 6 6 A S > - 0 0 23 -2,-0.3 3,-2.2 23,-0.2 5,-0.2 -0.991 50.3 -92.5-129.1 133.5 42.3 16.8 -10.0 7 7 A P T 3 S- 0 0 48 0, 0.0 3,-0.1 0, 0.0 188,-0.1 -0.180 106.9 -1.9 -48.6 123.9 41.8 18.2 -13.5 8 8 A G T 3 S+ 0 0 21 1,-0.2 187,-0.0 2,-0.0 155,-0.0 0.250 102.9 123.2 82.6 -12.1 38.2 17.8 -14.6 9 9 A A S X S- 0 0 22 -3,-2.2 3,-2.3 1,-0.1 -1,-0.2 -0.067 87.5 -82.1 -70.1 178.5 37.0 16.0 -11.4 10 10 A C T > S+ 0 0 18 1,-0.3 3,-2.0 42,-0.2 -1,-0.1 0.675 121.8 79.2 -61.8 -17.4 34.2 17.4 -9.2 11 11 A S T 3> S+ 0 0 0 1,-0.3 4,-2.3 -5,-0.2 -1,-0.3 0.647 73.1 79.1 -62.9 -15.1 36.8 19.8 -7.7 12 12 A L H <> S+ 0 0 11 -3,-2.3 4,-2.7 -6,-0.2 -1,-0.3 0.756 85.2 64.4 -62.5 -24.1 36.3 21.9 -10.8 13 13 A S H <> S+ 0 0 1 -3,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.970 106.5 36.0 -67.2 -60.8 33.0 23.0 -9.0 14 14 A P H > S+ 0 0 0 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.902 115.1 60.3 -56.8 -37.9 34.6 24.8 -6.1 15 15 A H H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.965 108.9 41.5 -49.6 -57.9 37.4 25.9 -8.5 16 16 A I H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.897 114.4 53.1 -56.8 -43.3 34.8 27.7 -10.7 17 17 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.915 106.2 52.4 -60.8 -45.7 33.0 29.1 -7.5 18 18 A L H X>S+ 0 0 0 -4,-3.2 5,-1.9 2,-0.2 4,-0.8 0.892 112.8 45.2 -55.2 -42.5 36.3 30.5 -6.2 19 19 A R H <5S+ 0 0 89 -4,-1.8 3,-0.2 -5,-0.2 -2,-0.2 0.871 111.3 52.0 -71.7 -38.9 36.9 32.4 -9.5 20 20 A E H <5S+ 0 0 23 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.890 111.5 48.3 -59.3 -40.1 33.3 33.5 -9.6 21 21 A A H <5S- 0 0 4 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.686 107.5-130.3 -73.1 -22.0 33.8 34.9 -6.1 22 22 A G T <5 + 0 0 55 -4,-0.8 -3,-0.2 -3,-0.2 2,-0.1 0.702 51.9 156.4 76.6 22.7 37.0 36.6 -7.1 23 23 A L < - 0 0 47 -5,-1.9 2,-0.4 1,-0.1 -1,-0.2 -0.410 46.6-111.8 -84.1 154.3 38.9 35.1 -4.1 24 24 A N + 0 0 151 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.695 52.2 147.7 -79.9 134.7 42.7 34.5 -3.8 25 25 A F - 0 0 48 -2,-0.4 2,-0.5 -22,-0.0 -23,-0.2 -0.982 41.7-127.7-162.7 163.3 43.6 30.8 -3.7 26 26 A E E -a 2 0A 106 -25,-2.1 -23,-2.5 -2,-0.3 2,-0.4 -0.972 22.5-135.3-118.5 124.7 46.3 28.3 -4.6 27 27 A L E -a 3 0A 47 -2,-0.5 2,-0.5 -25,-0.2 -23,-0.2 -0.675 18.2-167.9 -76.2 130.3 45.5 25.2 -6.7 28 28 A V E -a 4 0A 13 -25,-2.8 -23,-2.2 -2,-0.4 2,-0.1 -0.956 15.0-140.7-123.1 110.1 47.1 22.0 -5.3 29 29 A Q E -a 5 0A 95 -2,-0.5 9,-1.1 -25,-0.2 2,-0.4 -0.409 12.6-156.3 -72.6 142.3 47.0 19.1 -7.7 30 30 A V E -D 37 0B 1 -25,-2.4 2,-1.0 7,-0.2 7,-0.2 -0.979 14.7-137.4-121.5 130.0 46.3 15.6 -6.3 31 31 A D E >> -D 36 0B 81 5,-3.2 4,-2.5 -2,-0.4 5,-0.7 -0.794 17.0-163.9 -82.1 105.7 47.3 12.4 -8.1 32 32 A L T 45S+ 0 0 69 -2,-1.0 -1,-0.1 2,-0.2 5,-0.0 0.651 84.2 52.3 -70.5 -15.2 44.2 10.3 -7.5 33 33 A A T 45S+ 0 0 97 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.936 124.6 23.4 -80.0 -52.6 46.0 7.0 -8.3 34 34 A S T 45S- 0 0 65 2,-0.1 -2,-0.2 3,-0.0 3,-0.1 0.572 99.0-131.4 -88.3 -14.7 49.0 7.4 -5.9 35 35 A K T <5 + 0 0 63 -4,-2.5 8,-2.7 1,-0.2 9,-0.5 0.834 59.8 136.1 62.4 37.1 47.2 9.8 -3.5 36 36 A K E < -DE 31 42B 93 -5,-0.7 -5,-3.2 6,-0.2 -1,-0.2 -0.928 49.3-134.6-111.8 137.4 50.1 12.3 -3.5 37 37 A T E > -D 30 0B 10 4,-2.4 3,-1.1 -2,-0.4 -7,-0.2 -0.125 39.6 -91.3 -71.2-178.6 49.7 16.0 -3.8 38 38 A A T 3 S+ 0 0 80 -9,-1.1 -8,-0.1 1,-0.2 -1,-0.1 0.826 129.6 53.0 -65.0 -33.8 51.9 18.1 -6.1 39 39 A S T 3 S- 0 0 99 -10,-0.2 -1,-0.2 2,-0.0 -11,-0.0 0.445 122.7-106.1 -80.5 -1.5 54.4 18.6 -3.3 40 40 A G < + 0 0 43 -3,-1.1 -2,-0.1 1,-0.3 2,-0.1 0.524 70.0 149.4 85.5 6.8 54.6 14.9 -2.7 41 41 A Q - 0 0 67 1,-0.1 -4,-2.4 2,-0.0 2,-0.7 -0.441 59.9-105.0 -71.1 144.1 52.5 15.0 0.5 42 42 A D B > -E 36 0B 69 -6,-0.2 3,-1.7 1,-0.2 4,-0.3 -0.638 30.8-152.6 -66.8 111.4 50.4 12.0 1.5 43 43 A Y G >> S+ 0 0 0 -8,-2.7 4,-2.5 -2,-0.7 3,-1.6 0.754 89.0 69.6 -68.9 -24.3 46.9 13.4 0.6 44 44 A L G 34 S+ 0 0 76 -9,-0.5 -1,-0.3 1,-0.3 6,-0.1 0.678 88.5 65.9 -64.9 -16.5 45.1 11.2 3.1 45 45 A E G <4 S+ 0 0 131 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.746 111.2 36.1 -68.2 -25.1 46.8 13.4 5.7 46 46 A V T <4 S+ 0 0 14 -3,-1.6 -2,-0.2 -4,-0.3 -3,-0.1 0.891 134.0 20.5 -95.1 -57.3 44.6 16.2 4.3 47 47 A N >< - 0 0 1 -4,-2.5 3,-1.7 1,-0.1 -1,-0.3 -0.947 66.5-158.3-116.3 110.3 41.4 14.3 3.5 48 48 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.741 94.9 56.2 -54.3 -28.8 41.1 11.0 5.5 49 49 A A T 3 S- 0 0 12 2,-0.1 -5,-0.1 -3,-0.1 284,-0.0 0.631 106.5-131.0 -81.2 -18.2 38.6 9.7 2.8 50 50 A G < + 0 0 1 -3,-1.7 2,-0.2 1,-0.3 -6,-0.1 0.453 62.8 115.2 90.0 2.4 41.2 10.3 0.1 51 51 A Y - 0 0 42 2,-0.1 -1,-0.3 -7,-0.1 -2,-0.1 -0.651 57.3 -87.9-109.0 159.7 39.0 12.2 -2.4 52 52 A V S S+ 0 0 9 -2,-0.2 -42,-0.2 -22,-0.1 -47,-0.1 -0.696 81.6 61.2 -96.4 159.2 38.9 15.7 -3.9 53 53 A P + 0 0 4 0, 0.0 12,-0.6 0, 0.0 2,-0.3 0.614 54.8 158.2 -79.9 161.3 37.8 18.5 -3.3 54 54 A C E -BC 4 64A 0 -50,-0.8 -50,-2.4 10,-0.2 2,-0.6 -0.958 25.6-151.9-139.1 131.4 39.2 19.7 -0.1 55 55 A L E -BC 3 63A 0 8,-2.9 8,-2.3 -2,-0.3 2,-0.5 -0.916 7.1-162.3-103.3 125.1 39.4 23.4 0.9 56 56 A Q E -BC 2 62A 44 -54,-2.9 -54,-2.4 -2,-0.6 6,-0.2 -0.938 15.5-140.9-105.8 121.1 42.2 24.4 3.2 57 57 A L > - 0 0 9 4,-3.4 3,-2.8 -2,-0.5 -54,-0.0 -0.467 26.8-103.1 -80.6 156.9 41.6 27.7 4.9 58 58 A D T 3 S+ 0 0 139 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.852 122.1 52.9 -39.0 -47.1 44.3 30.3 5.6 59 59 A D T 3 S- 0 0 98 1,-0.1 -1,-0.3 2,-0.0 -2,-0.0 0.398 124.3 -99.1 -79.2 1.9 44.4 29.3 9.3 60 60 A G S < S+ 0 0 44 -3,-2.8 -2,-0.1 1,-0.3 -1,-0.1 0.164 78.9 133.7 101.2 -18.1 44.9 25.6 8.5 61 61 A R - 0 0 108 -5,-0.1 -4,-3.4 1,-0.1 -1,-0.3 -0.288 42.1-145.8 -62.1 150.4 41.3 24.4 9.0 62 62 A T E -C 56 0A 52 -6,-0.2 2,-0.4 -16,-0.0 -6,-0.2 -0.897 13.9-165.5-121.6 153.8 39.8 22.1 6.3 63 63 A L E -C 55 0A 0 -8,-2.3 -8,-2.9 -2,-0.3 2,-0.2 -0.999 9.4-173.2-133.4 130.1 36.5 21.5 4.7 64 64 A T E +C 54 0A 13 -2,-0.4 4,-0.2 -10,-0.2 -10,-0.2 -0.696 44.7 65.2-110.9 176.2 35.5 18.5 2.6 65 65 A E S >> S- 0 0 9 -12,-0.6 4,-2.4 -2,-0.2 3,-1.0 0.808 73.4-118.1 74.9 113.4 32.3 17.7 0.5 66 66 A G H 3> S+ 0 0 11 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.845 111.5 53.2 -40.4 -55.9 31.5 19.8 -2.5 67 67 A P H 3> S+ 0 0 7 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.831 112.6 44.7 -55.6 -35.8 28.2 21.1 -1.2 68 68 A A H <> S+ 0 0 0 -3,-1.0 4,-2.2 2,-0.2 -2,-0.2 0.930 114.6 48.8 -69.6 -49.0 29.8 22.4 2.0 69 69 A I H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -3,-0.2 0.922 109.9 49.8 -55.1 -50.1 32.8 23.9 0.2 70 70 A V H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.798 110.9 50.5 -69.2 -26.2 30.8 25.8 -2.4 71 71 A Q H X S+ 0 0 5 -4,-0.9 4,-2.1 -5,-0.3 -1,-0.2 0.894 109.8 49.5 -73.6 -43.7 28.5 27.3 0.4 72 72 A Y H X S+ 0 0 31 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.964 113.0 48.9 -54.8 -50.7 31.5 28.5 2.4 73 73 A V H >X S+ 0 0 0 -4,-2.7 3,-1.1 1,-0.2 4,-0.6 0.925 111.7 47.3 -56.2 -51.6 32.9 30.0 -0.8 74 74 A A H >< S+ 0 0 2 -4,-2.2 3,-1.0 1,-0.2 8,-0.3 0.845 106.2 58.6 -57.9 -39.5 29.7 31.8 -1.7 75 75 A D H 3< S+ 0 0 36 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.669 95.3 65.9 -68.8 -17.0 29.2 33.1 1.9 76 76 A Q H << S+ 0 0 81 -3,-1.1 -1,-0.2 -4,-0.8 -2,-0.2 0.769 111.8 32.5 -72.3 -28.5 32.6 34.9 1.6 77 77 A V X< + 0 0 30 -3,-1.0 3,-2.1 -4,-0.6 4,-0.5 -0.535 64.7 164.7-130.4 68.5 31.2 37.2 -1.2 78 78 A P G > S+ 0 0 67 0, 0.0 3,-1.2 0, 0.0 5,-0.1 0.768 73.7 68.7 -58.8 -26.7 27.5 37.9 -0.5 79 79 A G G 3 S+ 0 0 64 1,-0.2 -2,-0.0 -3,-0.1 -3,-0.0 0.794 95.5 55.7 -58.5 -30.5 27.6 40.8 -2.9 80 80 A K G < S- 0 0 109 -3,-2.1 -1,-0.2 -6,-0.2 -6,-0.0 0.639 98.7-141.5 -80.7 -14.0 28.0 38.3 -5.7 81 81 A Q < + 0 0 102 -3,-1.2 -2,-0.1 -4,-0.5 -6,-0.1 0.853 45.7 152.1 55.7 40.7 24.9 36.4 -4.8 82 82 A L S S+ 0 0 6 -5,-0.5 71,-2.5 -8,-0.3 72,-0.3 0.587 74.4 17.6 -73.0 -13.1 26.4 33.0 -5.5 83 83 A A S S- 0 0 13 -9,-0.2 -1,-0.2 69,-0.2 8,-0.1 -0.965 92.0-102.0-148.0 148.1 24.0 31.5 -2.9 84 84 A P - 0 0 31 0, 0.0 3,-0.1 0, 0.0 598,-0.0 -0.357 59.3 -78.8 -61.8 155.9 20.8 32.9 -1.3 85 85 A A > - 0 0 15 1,-0.1 3,-2.3 597,-0.1 6,-0.4 -0.276 53.6 -97.6 -59.8 133.8 21.3 34.3 2.2 86 86 A N T 3 S+ 0 0 24 1,-0.3 -1,-0.1 595,-0.1 3,-0.1 -0.215 110.2 26.2 -49.3 138.2 21.5 31.8 5.1 87 87 A G T 3 S+ 0 0 30 1,-0.4 -1,-0.3 -3,-0.1 2,-0.2 0.179 93.9 115.5 87.9 -19.5 18.2 31.4 6.9 88 88 A S S X> S- 0 0 20 -3,-2.3 4,-1.1 1,-0.1 3,-0.7 -0.516 77.3-118.7 -76.4 153.5 16.1 32.4 3.8 89 89 A F H >> S+ 0 0 27 1,-0.2 4,-2.0 2,-0.2 3,-0.6 0.910 113.4 59.1 -56.9 -43.8 13.9 29.7 2.3 90 90 A E H 3> S+ 0 0 74 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.754 97.5 60.2 -62.6 -24.8 15.8 29.8 -1.0 91 91 A R H <> S+ 0 0 1 -3,-0.7 4,-1.8 -6,-0.4 -1,-0.2 0.899 106.0 46.9 -67.9 -39.8 19.1 28.9 0.8 92 92 A Y H S+ 0 0 4 -4,-2.3 4,-2.2 2,-0.2 5,-0.7 0.919 109.5 47.2 -55.5 -50.9 20.4 16.2 -5.3 101 101 A I H X>S+ 0 0 1 -4,-2.7 5,-3.3 3,-0.2 4,-1.0 0.934 117.8 43.8 -60.8 -43.4 23.4 16.9 -7.6 102 102 A S H <>S+ 0 0 3 -4,-2.0 5,-1.7 3,-0.2 -2,-0.2 0.933 126.2 25.9 -66.8 -52.1 25.7 15.0 -5.2 103 103 A S H <5S+ 0 0 4 -4,-2.9 -3,-0.2 3,-0.2 -2,-0.2 0.783 130.9 35.9 -87.9 -30.2 23.6 11.9 -4.3 104 104 A E H <5S+ 0 0 16 -4,-2.2 -3,-0.2 -5,-0.4 -2,-0.1 0.629 133.1 15.5-102.1 -20.4 21.4 11.6 -7.3 105 105 A L T >X>< S+ 0 0 46 -4,-1.4 3,-0.7 1,-0.3 4,-0.2 0.804 90.2 47.0 -48.3 -50.9 31.0 7.3 -10.3 111 111 A P G >4 S+ 0 0 8 0, 0.0 3,-1.2 0, 0.0 6,-0.3 0.804 104.8 63.3 -64.1 -29.5 30.6 3.6 -11.3 112 112 A L G <4 S+ 0 0 14 -3,-0.9 -2,-0.2 -4,-0.5 -3,-0.1 0.782 101.0 50.7 -63.3 -29.7 30.8 4.6 -15.0 113 113 A F G << S+ 0 0 98 -4,-0.9 -1,-0.3 -3,-0.7 -3,-0.1 0.451 95.3 94.6 -86.0 -1.1 34.3 5.9 -14.5 114 114 A N X - 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0 0 65 -4,-0.7 3,-0.2 1,-0.1 -4,-0.0 -0.627 56.5-164.0 -82.7 116.1 18.1 69.1 27.5 718 115 D P S S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.759 88.9 59.7 -65.7 -26.6 17.4 72.8 28.4 719 116 D A S S+ 0 0 86 2,-0.0 -2,-0.0 0, 0.0 0, 0.0 0.891 81.4 97.9 -68.9 -44.1 18.3 72.2 32.0 720 117 D S S S- 0 0 6 -6,-0.2 -197,-0.0 -3,-0.2 0, 0.0 -0.151 78.6-112.9 -55.1 137.0 21.9 71.1 31.5 721 118 D S > - 0 0 39 1,-0.1 4,-2.2 4,-0.0 5,-0.1 -0.137 17.6-115.6 -67.1 163.2 24.6 73.7 32.0 722 119 D D H > S+ 0 0 117 2,-0.2 4,-1.4 1,-0.2 -1,-0.1 0.729 117.5 57.7 -69.7 -24.2 26.8 75.2 29.2 723 120 D E H > S+ 0 0 133 2,-0.2 4,-1.2 3,-0.1 -1,-0.2 0.894 108.5 45.1 -71.5 -42.0 29.8 73.6 31.0 724 121 D W H >> S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 3,-0.7 0.974 112.7 50.3 -63.2 -56.6 28.2 70.2 30.7 725 122 D K H 3X S+ 0 0 37 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.803 108.2 53.2 -52.3 -38.7 27.2 70.6 27.1 726 123 D N H 3X S+ 0 0 105 -4,-1.4 4,-1.3 2,-0.2 -1,-0.2 0.819 107.0 50.6 -71.9 -33.6 30.6 71.8 26.0 727 124 D A H X S+ 0 0 158 -4,-2.1 3,-1.7 1,-0.2 4,-0.7 0.937 108.0 52.6 -64.1 -43.8 37.3 57.5 9.4 742 139 D Q H >X S+ 0 0 53 -4,-2.0 3,-1.4 1,-0.3 4,-0.6 0.919 106.2 54.8 -53.0 -46.2 35.5 54.2 9.3 743 140 D L H 3< S+ 0 0 8 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.358 95.2 66.3 -79.7 6.7 33.2 55.5 6.5 744 141 D E H <4 S+ 0 0 116 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.720 97.8 56.3 -83.4 -27.0 36.3 56.5 4.4 745 142 D H H << S- 0 0 160 -3,-1.4 -2,-0.2 -4,-0.7 -3,-0.1 0.751 125.7 -8.7 -73.5 -29.5 37.0 52.7 4.0 746 143 D A S < S- 0 0 20 -4,-0.6 -1,-0.2 5,-0.1 6,-0.1 -0.967 72.1-102.5-164.9 160.4 33.6 51.7 2.6 747 144 D P S S+ 0 0 38 0, 0.0 2,-0.3 0, 0.0 5,-0.2 0.704 105.1 37.8 -71.3 -17.6 30.2 53.3 2.0 748 145 D Y B > S-X 751 0L 28 3,-1.8 3,-1.6 -6,-0.1 6,-0.1 -0.889 92.9-102.3-129.5 163.1 28.8 51.5 5.0 749 146 D L T 3 S+ 0 0 2 -2,-0.3 3,-0.1 1,-0.3 5,-0.1 0.814 121.4 30.6 -49.6 -39.6 30.0 50.5 8.5 750 147 D L T 3 S- 0 0 39 3,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.230 125.5 -85.4-108.5 12.5 30.6 46.9 7.6 751 148 D G B < S-X 748 0L 19 -3,-1.6 -3,-1.8 1,-0.1 -1,-0.2 -0.983 85.7 -12.0 127.2-134.9 31.5 47.3 4.0 752 149 D D S S+ 0 0 138 -2,-0.4 2,-0.4 -5,-0.2 -1,-0.1 0.521 111.3 73.7 -91.7 -9.4 29.5 47.5 0.8 753 150 D Q S S- 0 0 84 -5,-0.1 -3,-0.4 -3,-0.0 2,-0.2 -0.910 81.5-117.8-112.2 134.7 26.0 46.4 2.2 754 151 D L - 0 0 4 -2,-0.4 2,-0.3 -6,-0.1 -2,-0.1 -0.470 36.0-175.3 -65.5 132.2 23.7 48.4 4.4 755 152 D S >> - 0 0 4 -2,-0.2 4,-1.7 -58,-0.0 3,-1.0 -0.799 44.3 -96.3-121.6 169.3 23.1 47.0 7.8 756 153 D V H 3> S+ 0 0 0 -71,-2.8 4,-2.2 -2,-0.3 -70,-0.1 0.688 122.3 64.6 -59.4 -17.1 20.9 47.9 10.7 757 154 D A H 3> S+ 0 0 0 -72,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.885 100.9 48.7 -72.5 -39.0 23.9 49.7 12.2 758 155 D D H <> S+ 0 0 0 -3,-1.0 4,-2.9 2,-0.2 -2,-0.2 0.902 110.1 52.6 -61.9 -44.4 24.0 52.1 9.3 759 156 D I H X S+ 0 0 1 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.952 111.4 45.8 -54.7 -53.1 20.3 52.7 9.8 760 157 D Y H X S+ 0 0 8 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.923 113.3 49.4 -56.2 -49.8 20.9 53.5 13.5 761 158 D L H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.887 108.4 54.3 -56.5 -43.8 23.8 55.8 12.7 762 159 D F H X S+ 0 0 22 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.929 109.1 48.0 -55.9 -49.0 21.7 57.6 10.1 763 160 D V H < S+ 0 0 4 -4,-2.1 4,-0.4 1,-0.2 -2,-0.2 0.934 114.7 44.7 -57.4 -49.2 19.0 58.3 12.7 764 161 D V H >< S+ 0 0 0 -4,-2.2 3,-1.2 1,-0.2 -2,-0.2 0.883 112.9 50.1 -64.8 -42.6 21.5 59.6 15.3 765 162 D L H >< S+ 0 0 3 -4,-2.9 3,-2.1 1,-0.3 -1,-0.2 0.850 101.0 66.2 -65.1 -33.1 23.4 61.7 12.7 766 163 D G G >< S+ 0 0 35 -4,-2.0 3,-0.5 1,-0.3 -1,-0.3 0.637 89.6 65.6 -62.4 -18.6 20.1 63.2 11.6 767 164 D W G X> S+ 0 0 27 -3,-1.2 3,-1.0 -4,-0.4 4,-0.6 0.541 75.9 91.3 -77.5 -11.1 19.7 64.8 15.0 768 165 D S G X4>S+ 0 0 4 -3,-2.1 5,-3.0 1,-0.3 3,-1.0 0.833 79.4 56.5 -58.0 -37.8 22.8 67.0 14.3 769 166 D A G X45S+ 0 0 85 -3,-0.5 3,-0.6 1,-0.2 -1,-0.3 0.803 104.6 53.4 -61.9 -33.1 20.6 69.9 12.8 770 167 D Y G <45S+ 0 0 177 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.543 113.7 40.9 -82.0 -11.9 18.6 70.1 16.0 771 168 D V G <<5S- 0 0 7 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.176 116.2-107.4-123.0 14.7 21.7 70.5 18.3 772 169 D N T < 5 + 0 0 147 -3,-0.6 2,-0.6 1,-0.2 -3,-0.2 0.829 66.5 149.2 63.7 37.0 23.6 72.8 16.0 773 170 D I < - 0 0 20 -5,-3.0 2,-0.5 -6,-0.1 -1,-0.2 -0.914 34.9-152.7-100.3 117.4 26.2 70.3 14.8 774 171 D D - 0 0 98 -2,-0.6 -5,-0.0 1,-0.1 0, 0.0 -0.792 4.8-161.7 -87.1 130.7 27.5 70.9 11.3 775 172 D L > + 0 0 17 -2,-0.5 3,-1.5 1,-0.2 7,-0.3 0.325 65.0 101.4 -94.7 4.6 28.7 67.7 9.6 776 173 D S T 3 + 0 0 55 1,-0.3 -1,-0.2 5,-0.1 6,-0.1 0.780 68.4 68.1 -59.9 -36.6 30.8 69.5 6.9 777 174 D P T 3 S+ 0 0 85 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.665 101.5 52.4 -58.3 -17.0 34.1 68.8 8.7 778 175 D W X> - 0 0 41 -3,-1.5 4,-1.4 1,-0.1 3,-1.3 -0.776 65.3-177.5-124.3 86.3 33.6 65.1 7.9 779 176 D P H 3> S+ 0 0 96 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.825 83.5 58.7 -47.9 -39.1 32.9 64.6 4.1 780 177 D S H 3> S+ 0 0 16 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.789 104.1 51.2 -66.6 -31.4 32.4 60.8 4.6 781 178 D L H <> S+ 0 0 0 -3,-1.3 4,-2.6 -6,-0.2 -1,-0.2 0.819 110.7 47.7 -71.7 -36.3 29.5 61.4 7.1 782 179 D Q H X S+ 0 0 99 -4,-1.4 4,-2.1 -7,-0.3 -2,-0.2 0.884 112.1 49.7 -70.0 -40.8 27.8 63.8 4.6 783 180 D A H X S+ 0 0 50 -4,-2.5 4,-1.8 -5,-0.2 -2,-0.2 0.856 112.2 49.3 -62.1 -36.3 28.2 61.2 1.9 784 181 D F H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 5,-0.4 0.953 108.6 51.7 -65.7 -54.5 26.8 58.6 4.2 785 182 D Q H X S+ 0 0 35 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.901 113.6 44.9 -46.2 -50.0 23.8 60.8 5.2 786 183 D G H X S+ 0 0 52 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.880 112.0 51.5 -64.9 -42.7 23.0 61.3 1.5 787 184 D R H < S+ 0 0 84 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.821 120.8 33.0 -65.4 -37.4 23.5 57.6 0.5 788 185 D V H >< S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.1 -2,-0.2 0.798 113.0 62.1 -87.4 -34.7 21.2 56.3 3.3 789 186 D G H 3< S+ 0 0 13 -4,-2.8 -2,-0.2 -5,-0.4 -3,-0.2 0.740 99.6 54.5 -65.7 -25.0 18.7 59.3 3.2 790 187 D G T 3< S+ 0 0 60 -4,-1.2 -1,-0.3 -5,-0.1 2,-0.2 0.308 78.1 115.1 -96.5 7.0 17.7 58.7 -0.4 791 188 D R S <> S- 0 0 71 -3,-1.3 4,-2.3 1,-0.1 5,-0.2 -0.544 70.4-127.7 -74.5 144.3 16.6 55.1 0.0 792 189 D E H > S+ 0 0 154 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.935 107.4 51.1 -62.0 -48.6 12.9 54.5 -0.6 793 190 D A H > S+ 0 0 7 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.844 111.5 50.0 -55.6 -36.5 12.2 52.7 2.7 794 191 D V H > S+ 0 0 0 2,-0.2 4,-2.1 -6,-0.2 -1,-0.2 0.927 111.4 47.5 -68.2 -47.5 13.9 55.5 4.6 795 192 D Q H X S+ 0 0 86 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.918 109.9 53.2 -56.9 -48.2 11.8 58.2 2.8 796 193 D S H X S+ 0 0 19 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.799 109.7 49.5 -58.2 -33.3 8.6 56.2 3.5 797 194 D A H X S+ 0 0 0 -4,-1.3 4,-0.8 -5,-0.2 -1,-0.2 0.878 110.5 48.7 -73.8 -42.1 9.6 56.1 7.2 798 195 D L H X>S+ 0 0 29 -4,-2.1 5,-1.9 2,-0.2 4,-0.5 0.919 113.9 47.7 -62.0 -45.6 10.2 59.9 7.2 799 196 D R H ><5S+ 0 0 161 -4,-2.8 3,-2.0 1,-0.2 -2,-0.2 0.963 109.1 51.3 -58.0 -57.2 6.9 60.5 5.5 800 197 D A H 3<5S+ 0 0 46 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.658 114.9 45.4 -57.6 -16.7 4.9 58.2 7.8 801 198 D E H 3<5S- 0 0 13 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.467 114.5-119.5-101.8 -6.9 6.5 60.2 10.7 802 199 D G T <<5 0 0 66 -3,-2.0 -3,-0.2 -4,-0.5 -2,-0.1 0.945 360.0 360.0 69.7 54.1 5.9 63.6 9.1 803 200 D L < 0 0 107 -5,-1.9 -1,-0.2 -6,-0.0 -2,-0.1 -0.847 360.0 360.0-125.1 360.0 9.5 64.8 8.8