==== 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 13-OCT-97 1AW9 . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE III; . SOURCE 2 ORGANISM_SCIENTIFIC: ZEA MAYS; . AUTHOR T.NEUEFEIND,R.HUBER,P.REINEMER,J.KNAEBLEIN . 216 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10756.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 5.1 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 . 12 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 42.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.8 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 1 0 2 2 1 0 0 0 0 0 0 0 0 0 0 1 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 . 1 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 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 2 A A 0 0 116 0, 0.0 2,-0.4 0, 0.0 26,-0.2 0.000 360.0 360.0 360.0 168.6 73.2 67.8 22.9 2 3 A P - 0 0 91 0, 0.0 26,-0.3 0, 0.0 58,-0.2 -0.472 360.0-136.3 -61.1 114.3 69.7 67.1 24.2 3 4 A L E -a 28 0A 4 24,-2.9 26,-2.4 -2,-0.4 2,-0.6 -0.383 11.0-133.3 -68.2 144.6 69.1 63.4 23.9 4 5 A K E -aB 29 58A 70 54,-1.4 54,-2.1 24,-0.2 2,-0.7 -0.951 16.8-166.0-107.6 119.1 65.7 62.3 22.5 5 6 A L E -aB 30 57A 0 24,-3.1 26,-2.8 -2,-0.6 2,-0.5 -0.938 11.3-150.9-106.8 109.4 64.0 59.4 24.5 6 7 A Y E +aB 31 56A 35 50,-2.6 50,-0.9 -2,-0.7 2,-0.3 -0.716 49.2 66.1 -84.4 121.6 61.1 58.0 22.5 7 8 A G S S- 0 0 0 24,-2.7 -2,-0.1 -2,-0.5 27,-0.0 -0.869 84.5 -56.4 154.6 173.0 58.3 56.5 24.6 8 9 A M > - 0 0 117 -2,-0.3 3,-1.3 1,-0.1 6,-0.2 -0.666 41.3-134.8 -79.9 131.4 55.5 57.0 27.0 9 10 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.683 103.0 56.9 -62.4 -13.6 56.6 58.7 30.2 10 11 A L T 3 S+ 0 0 51 200,-0.1 200,-0.1 201,-0.1 -2,-0.0 0.672 78.7 103.7 -89.7 -20.1 54.6 56.1 32.3 11 12 A S X> - 0 0 28 -3,-1.3 4,-2.5 1,-0.2 3,-1.7 -0.522 67.5-144.1 -67.3 120.2 56.3 53.0 30.9 12 13 A P H 3> S+ 0 0 17 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.720 101.0 60.0 -57.1 -21.8 58.8 51.6 33.5 13 14 A N H 3> S+ 0 0 32 2,-0.2 4,-0.5 1,-0.2 5,-0.1 0.828 107.1 45.0 -78.1 -27.2 61.1 50.6 30.6 14 15 A V H X> S+ 0 0 0 -3,-1.7 4,-2.2 -6,-0.2 3,-1.3 0.924 111.5 53.8 -77.3 -42.3 61.3 54.3 29.6 15 16 A V H 3X S+ 0 0 5 -4,-2.5 4,-2.4 1,-0.3 -2,-0.2 0.813 99.6 61.9 -61.2 -29.7 61.8 55.3 33.3 16 17 A R H 3X S+ 0 0 0 -4,-1.5 4,-1.1 -5,-0.2 -1,-0.3 0.796 109.5 41.8 -63.9 -32.5 64.7 52.8 33.5 17 18 A V H S+ 0 0 0 -4,-2.4 5,-2.2 1,-0.2 -2,-0.2 0.914 108.7 46.4 -67.7 -38.2 70.1 59.9 32.1 22 23 A N H ><5S+ 0 0 19 -4,-2.8 3,-1.1 3,-0.2 -1,-0.2 0.881 108.0 55.4 -70.4 -36.8 69.5 61.9 35.3 23 24 A E H 3<5S+ 0 0 11 -4,-1.8 60,-1.6 -5,-0.3 -1,-0.2 0.943 112.1 43.5 -59.2 -46.5 72.3 60.2 37.2 24 25 A K T 3<5S- 0 0 1 -4,-1.9 -1,-0.3 58,-0.3 -2,-0.2 0.471 110.6-130.4 -73.9 -4.6 74.7 61.2 34.5 25 26 A G T < 5 + 0 0 48 -3,-1.1 -3,-0.2 1,-0.2 57,-0.1 0.758 50.5 159.9 57.7 29.3 72.9 64.6 34.6 26 27 A L < - 0 0 22 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.2 -0.378 41.6-114.5 -80.8 156.7 72.5 64.6 30.8 27 28 A D + 0 0 123 -26,-0.2 -24,-2.9 -2,-0.1 2,-0.3 -0.800 49.5 143.2 -91.5 140.6 69.9 66.7 29.0 28 29 A F E -a 3 0A 50 -2,-0.4 2,-0.4 -26,-0.3 -24,-0.2 -0.982 37.7-136.6-167.4 161.3 67.1 65.0 27.2 29 30 A E E -a 4 0A 108 -26,-2.4 -24,-3.1 -2,-0.3 2,-0.8 -0.973 21.3-130.1-128.6 142.2 63.4 65.1 26.3 30 31 A I E -a 5 0A 50 -2,-0.4 -24,-0.2 -26,-0.2 -26,-0.1 -0.868 24.6-162.6 -94.9 111.5 61.0 62.2 26.4 31 32 A V E -a 6 0A 29 -26,-2.8 -24,-2.7 -2,-0.8 2,-0.2 -0.848 8.6-144.6 -98.0 113.7 59.2 62.1 23.1 32 33 A P - 0 0 83 0, 0.0 2,-0.3 0, 0.0 -24,-0.1 -0.539 24.4-161.0 -74.8 140.4 55.9 60.1 23.1 33 34 A V - 0 0 55 -2,-0.2 2,-0.8 12,-0.0 -25,-0.1 -0.942 26.0-122.9-131.1 151.0 55.3 58.3 19.7 34 35 A D - 0 0 89 -2,-0.3 11,-0.3 1,-0.2 10,-0.1 -0.824 27.4-173.9 -87.5 110.1 52.6 56.6 17.7 35 36 A L S S- 0 0 64 -2,-0.8 10,-0.5 9,-0.1 9,-0.4 0.941 78.4 -36.4 -70.5 -53.9 53.8 53.1 17.2 36 37 A T S > S+ 0 0 104 7,-0.1 3,-2.1 8,-0.1 2,-2.0 0.319 105.7 117.1-148.0 -10.9 51.1 51.9 14.9 37 38 A T T 3 + 0 0 118 1,-0.3 -2,-0.0 4,-0.0 -3,-0.0 0.199 64.0 73.0 -54.8 17.0 48.1 53.8 16.4 38 39 A G T 3 S- 0 0 46 -2,-2.0 -1,-0.3 1,-0.2 -4,-0.0 0.368 92.0-145.6-111.2 -1.8 47.7 55.7 13.2 39 40 A A S < S+ 0 0 58 -3,-2.1 3,-0.4 1,-0.1 -1,-0.2 -0.061 73.8 83.1 68.5-168.5 46.2 52.8 11.2 40 41 A H S S- 0 0 129 1,-0.2 -1,-0.1 2,-0.0 -4,-0.0 0.694 92.4-130.6 39.1 24.1 46.6 51.9 7.4 41 42 A K + 0 0 161 -5,-0.2 -1,-0.2 1,-0.1 -5,-0.1 0.439 52.0 154.6 -6.0 96.2 49.8 50.4 8.9 42 43 A Q - 0 0 104 -3,-0.4 -1,-0.1 -6,-0.1 -2,-0.0 -0.566 55.1-103.4-138.4 71.6 52.8 51.4 6.9 43 44 A P + 0 0 89 0, 0.0 -7,-0.1 0, 0.0 -8,-0.0 0.533 54.2 152.7 4.5 96.7 55.9 51.2 9.4 44 45 A D S > S+ 0 0 130 -9,-0.4 3,-1.3 2,-0.1 4,-0.2 0.910 72.6 39.9-104.0 -54.7 57.2 54.5 10.8 45 46 A F G >> S+ 0 0 12 -10,-0.5 3,-3.2 -11,-0.3 4,-1.8 0.769 97.2 86.9 -66.4 -21.9 58.9 54.2 14.3 46 47 A L G 34 S+ 0 0 70 1,-0.3 -1,-0.3 -11,-0.2 -2,-0.1 0.589 77.1 66.4 -53.5 -12.6 60.3 51.0 12.7 47 48 A A G <4 S+ 0 0 86 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.721 108.6 34.3 -80.3 -31.9 63.0 53.3 11.4 48 49 A L T <4 S+ 0 0 40 -3,-3.2 -2,-0.2 1,-0.3 -3,-0.1 0.904 139.3 17.4 -83.3 -60.7 64.3 54.0 14.9 49 50 A N >< - 0 0 1 -4,-1.8 3,-2.2 1,-0.1 -1,-0.3 -0.897 62.6-167.8-115.7 106.1 63.5 50.5 16.3 50 51 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.763 93.7 59.8 -63.2 -21.2 62.9 47.8 13.6 51 52 A F T 3 S- 0 0 140 2,-0.1 -5,-0.1 -3,-0.1 -2,-0.0 0.597 108.4-132.7 -78.7 -9.9 61.6 45.6 16.5 52 53 A G < + 0 0 21 -3,-2.2 2,-0.3 1,-0.2 -6,-0.1 0.767 58.3 133.3 65.0 29.3 59.0 48.3 17.0 53 54 A Q - 0 0 111 2,-0.1 -1,-0.2 -8,-0.1 -2,-0.1 -0.822 51.1 -90.6-114.1 150.9 59.4 48.5 20.7 54 55 A I S S+ 0 0 43 -2,-0.3 13,-0.2 11,-0.1 -47,-0.1 -0.757 84.8 51.7 -95.9 146.8 59.8 51.5 23.1 55 56 A P + 0 0 4 0, 0.0 11,-0.8 0, 0.0 2,-0.3 0.553 54.9 163.8 -93.5 173.2 62.1 53.0 24.2 56 57 A A E -BC 6 65A 0 -50,-0.9 -50,-2.6 9,-0.2 2,-0.4 -0.958 19.0-154.4-136.7 149.5 64.6 54.2 21.6 57 58 A L E -BC 5 64A 0 7,-2.7 7,-2.4 -2,-0.3 2,-0.6 -0.999 4.4-152.3-131.5 134.5 67.2 56.9 22.1 58 59 A V E -BC 4 63A 32 -54,-2.1 -54,-1.4 -2,-0.4 2,-0.8 -0.942 9.8-173.7-105.9 114.2 68.7 59.1 19.5 59 60 A D E > - C 0 62A 12 3,-3.3 3,-2.3 -2,-0.6 2,-1.1 -0.726 62.1 -73.7-108.3 83.1 72.2 60.3 20.4 60 61 A G T 3 S- 0 0 66 -2,-0.8 -56,-0.0 1,-0.3 -1,-0.0 -0.580 122.2 -5.6 69.2-100.8 73.1 62.8 17.7 61 62 A D T 3 S+ 0 0 143 -2,-1.1 2,-0.3 -3,-0.1 -1,-0.3 0.560 121.6 92.7 -99.4 -11.8 73.7 60.4 14.8 62 63 A E E < -C 59 0A 82 -3,-2.3 -3,-3.3 2,-0.0 2,-0.4 -0.633 52.8-168.5 -89.2 139.1 73.3 57.2 17.0 63 64 A V E +C 58 0A 63 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.991 12.0 175.1-125.4 129.5 70.1 55.4 17.5 64 65 A L E -C 57 0A 32 -7,-2.4 -7,-2.7 -2,-0.4 2,-0.3 -0.945 8.1-178.2-133.9 153.8 69.8 52.7 20.1 65 66 A F E +C 56 0A 56 -2,-0.3 -9,-0.2 -9,-0.2 -11,-0.1 -0.910 48.6 77.8-145.7 163.8 67.0 50.6 21.4 66 67 A E S >> S- 0 0 101 -11,-0.8 4,-2.5 -2,-0.3 3,-1.0 0.713 75.1-126.2 90.3 102.3 66.8 47.9 24.2 67 68 A S H 3> S+ 0 0 9 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.855 108.7 48.9 -46.7 -41.3 66.7 50.0 27.5 68 69 A R H 3> S+ 0 0 58 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.779 109.3 51.6 -72.7 -29.7 69.7 48.1 28.9 69 70 A A H <> S+ 0 0 48 -3,-1.0 4,-2.5 2,-0.2 -2,-0.2 0.901 112.1 48.2 -71.2 -40.5 71.8 48.6 25.8 70 71 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.956 111.7 49.2 -61.9 -49.9 71.0 52.3 26.0 71 72 A N H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.876 113.4 45.7 -58.4 -38.9 71.9 52.5 29.7 72 73 A R H X S+ 0 0 92 -4,-1.9 4,-1.7 2,-0.2 5,-0.3 0.939 112.9 49.9 -73.3 -41.5 75.1 50.7 29.2 73 74 A Y H X S+ 0 0 46 -4,-2.5 4,-2.9 1,-0.2 3,-0.4 0.952 114.4 43.6 -58.6 -53.9 76.1 52.8 26.2 74 75 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.878 110.8 57.2 -59.8 -39.4 75.3 56.1 27.9 75 76 A A H < S+ 0 0 0 -4,-2.0 11,-0.3 -5,-0.3 10,-0.2 0.799 117.4 31.9 -65.1 -32.2 77.1 54.9 31.1 76 77 A S H >< S+ 0 0 68 -4,-1.7 3,-1.1 -3,-0.4 -2,-0.2 0.821 119.8 51.5 -93.7 -33.1 80.4 54.2 29.4 77 78 A K H 3< S+ 0 0 105 -4,-2.9 3,-0.2 -5,-0.3 -3,-0.2 0.942 121.0 32.4 -69.0 -49.8 80.1 57.0 26.7 78 79 A Y T 3< S+ 0 0 35 -4,-2.4 -1,-0.3 -5,-0.3 3,-0.2 -0.216 80.7 149.2-101.1 45.4 79.4 59.8 29.2 79 80 A A < + 0 0 41 -3,-1.1 7,-0.2 1,-0.2 -1,-0.2 0.670 69.4 43.0 -48.6 -28.5 81.5 58.0 31.8 80 81 A S S S+ 0 0 110 -3,-0.2 -1,-0.2 -4,-0.1 -2,-0.1 0.838 88.3 90.6 -92.4 -42.7 82.5 61.4 33.4 81 82 A E S S- 0 0 100 -3,-0.2 -56,-0.2 2,-0.0 -55,-0.1 -0.274 101.5 -28.2 -54.4 148.2 79.3 63.4 33.5 82 83 A G S S+ 0 0 54 -58,-0.2 -58,-0.3 -57,-0.1 -59,-0.1 0.178 118.3 7.7 40.8-149.7 77.5 62.9 36.8 83 84 A T S S- 0 0 42 -60,-1.6 2,-1.3 1,-0.1 3,-0.1 -0.175 71.5-120.3 -60.3 144.9 77.7 59.6 38.8 84 85 A D + 0 0 72 1,-0.2 -1,-0.1 77,-0.1 -4,-0.1 -0.733 32.2 179.7 -87.9 97.6 80.2 57.0 37.7 85 86 A L S S+ 0 0 0 -2,-1.3 78,-2.4 1,-0.3 79,-0.3 0.636 81.4 47.5 -75.0 -10.2 77.7 54.2 37.1 86 87 A L S S- 0 0 40 -11,-0.3 -1,-0.3 -7,-0.2 76,-0.1 -0.518 82.0-176.5-127.4 64.5 80.7 52.0 36.1 87 88 A P > - 0 0 14 0, 0.0 3,-0.8 0, 0.0 73,-0.1 -0.360 27.5-144.6 -62.1 138.1 83.2 52.6 39.0 88 89 A A T 3 S+ 0 0 106 1,-0.2 4,-0.1 -2,-0.1 0, 0.0 0.553 102.7 64.9 -79.0 -7.1 86.6 50.9 38.5 89 90 A T T 3 S+ 0 0 106 2,-0.1 -1,-0.2 3,-0.0 70,-0.2 0.669 85.7 88.1 -84.0 -22.1 86.4 50.5 42.3 90 91 A A S < S- 0 0 11 -3,-0.8 2,-0.3 1,-0.1 68,-0.2 -0.413 97.4 -95.6 -74.6 153.1 83.3 48.2 42.0 91 92 A S > - 0 0 50 66,-1.8 4,-2.3 1,-0.2 5,-0.1 -0.598 28.5-153.0 -70.3 129.8 84.0 44.5 41.5 92 93 A A H > S+ 0 0 73 -2,-0.3 4,-1.8 2,-0.2 5,-0.2 0.812 95.0 52.7 -71.8 -32.5 83.9 43.7 37.8 93 94 A A H > S+ 0 0 70 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.911 114.8 41.2 -68.5 -44.3 82.8 40.1 38.4 94 95 A K H > S+ 0 0 73 63,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.881 111.8 55.4 -70.8 -41.1 79.9 41.3 40.6 95 96 A L H X S+ 0 0 10 -4,-2.3 4,-0.8 62,-0.3 -2,-0.2 0.927 112.2 41.7 -59.1 -44.9 78.9 44.1 38.4 96 97 A E H X S+ 0 0 85 -4,-1.8 4,-1.4 2,-0.2 3,-0.2 0.883 114.8 51.7 -70.1 -39.5 78.5 41.9 35.3 97 98 A V H X S+ 0 0 80 -4,-1.7 4,-2.3 1,-0.2 3,-0.4 0.957 111.1 46.0 -63.3 -48.0 76.8 39.1 37.2 98 99 A W H X S+ 0 0 23 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.637 106.1 59.5 -72.9 -14.9 74.2 41.4 38.8 99 100 A L H X S+ 0 0 16 -4,-0.8 4,-1.1 -3,-0.2 -1,-0.2 0.829 112.4 40.4 -75.8 -40.4 73.4 43.2 35.5 100 101 A E H X S+ 0 0 100 -4,-1.4 4,-3.2 -3,-0.4 5,-0.3 0.843 109.6 58.3 -74.4 -39.2 72.4 39.8 34.0 101 102 A V H X>S+ 0 0 28 -4,-2.3 4,-2.9 1,-0.2 5,-1.5 0.935 108.0 48.2 -56.7 -42.6 70.6 38.7 37.2 102 103 A E H <>S+ 0 0 1 -4,-1.4 5,-3.5 3,-0.2 -1,-0.2 0.900 114.4 46.5 -62.6 -40.7 68.4 41.8 36.9 103 104 A S H <5S+ 0 0 23 -4,-1.1 -2,-0.2 3,-0.2 -1,-0.2 0.872 125.6 27.7 -70.3 -42.3 67.8 41.0 33.2 104 105 A H H <5S+ 0 0 107 -4,-3.2 -2,-0.2 3,-0.1 -3,-0.2 0.590 134.0 21.0-100.4 -15.6 67.0 37.3 33.7 105 106 A H T <5S+ 0 0 94 -4,-2.9 -3,-0.2 -5,-0.3 4,-0.2 0.705 125.7 35.4-121.0 -38.8 65.6 37.0 37.1 106 107 A F T >> S+ 0 0 11 -3,-1.4 4,-0.9 -4,-0.2 -2,-0.2 0.764 116.0 51.5-102.2 -32.5 59.2 38.3 37.3 110 111 A A H X S+ 0 0 0 -4,-3.1 4,-1.8 1,-0.2 5,-0.2 0.895 106.0 54.0 -72.7 -42.4 58.7 42.0 38.2 111 112 A S H X S+ 0 0 21 -4,-2.9 4,-2.9 -5,-0.3 5,-0.2 0.891 103.3 52.4 -62.8 -45.6 57.1 43.1 34.9 112 113 A P H > S+ 0 0 26 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.892 110.8 51.4 -56.6 -36.0 54.2 40.5 34.8 113 114 A L H X S+ 0 0 0 -4,-0.9 4,-2.1 2,-0.2 5,-0.2 0.893 111.6 44.8 -66.1 -42.4 53.3 41.7 38.3 114 115 A V H X>S+ 0 0 5 -4,-1.8 4,-2.0 1,-0.2 5,-1.3 0.906 115.1 51.1 -69.2 -36.7 53.3 45.4 37.4 115 116 A F H <>S+ 0 0 86 -4,-2.9 5,-2.3 3,-0.2 -2,-0.2 0.896 115.2 37.9 -66.5 -49.3 51.4 44.5 34.3 116 117 A Q H <5S+ 0 0 16 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.864 124.7 38.4 -70.6 -38.7 48.6 42.5 35.9 117 118 A L H <5S+ 0 0 31 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.703 132.2 18.3 -89.4 -20.9 48.2 44.6 39.1 118 119 A L T X5S+ 0 0 47 -4,-2.0 4,-0.9 -5,-0.2 -3,-0.2 0.772 125.9 38.9-114.2 -51.0 48.7 48.1 37.6 119 120 A V H 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K S S+ 0 0 112 -2,-0.3 2,-0.3 -3,-0.1 5,-0.2 0.936 93.7 7.5 -65.5 -46.8 76.1 47.6 50.5 155 156 A Y B > S-D 158 0B 38 3,-2.9 3,-1.0 5,-0.1 5,-0.1 -0.787 95.4 -88.6-124.9 172.6 75.0 47.6 46.8 156 157 A L T 3 S+ 0 0 0 -2,-0.3 5,-0.1 1,-0.3 3,-0.1 0.889 125.8 32.1 -49.3 -52.4 74.8 44.8 44.2 157 158 A A T 3 S- 0 0 1 3,-0.3 -66,-1.8 1,-0.1 2,-0.4 0.422 126.8 -83.0 -89.6 -1.4 78.4 45.2 42.9 158 159 A G B < S-D 155 0B 11 -3,-1.0 -3,-2.9 -68,-0.2 -1,-0.1 -0.997 85.1 -9.4 144.5-141.0 79.9 46.3 46.2 159 160 A D S S+ 0 0 114 -2,-0.4 2,-0.3 -5,-0.2 -1,-0.1 0.717 115.0 61.1 -70.8 -26.6 80.4 49.5 48.3 160 161 A E S S- 0 0 57 -5,-0.1 -3,-0.3 -73,-0.1 2,-0.3 -0.781 86.0-107.1-113.2 156.0 79.1 51.8 45.6 161 162 A F + 0 0 8 -2,-0.3 2,-0.2 -5,-0.1 -71,-0.1 -0.567 49.6 170.6 -74.2 125.3 76.0 52.4 43.6 162 163 A T >> - 0 0 0 -2,-0.3 4,-1.7 -76,-0.1 3,-0.6 -0.654 52.3 -81.0-127.0-173.7 76.5 51.2 40.1 163 164 A L H 3> S+ 0 0 1 -78,-2.4 4,-2.3 1,-0.2 5,-0.2 0.869 122.3 67.3 -57.8 -39.2 74.6 50.6 36.9 164 165 A A H 34 S+ 0 0 0 -79,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.897 106.4 39.3 -51.0 -42.9 73.5 47.3 38.3 165 166 A D H X> S+ 0 0 0 -3,-0.6 3,-1.4 1,-0.2 4,-0.8 0.899 111.7 56.0 -75.9 -39.9 71.4 49.0 41.0 166 167 A A H >< S+ 0 0 0 -4,-1.7 3,-0.6 1,-0.3 4,-0.5 0.825 97.7 62.9 -62.4 -34.5 70.1 51.8 38.8 167 168 A N T 3< S+ 0 0 4 -4,-2.3 4,-0.3 1,-0.2 -1,-0.3 0.697 104.0 50.9 -65.5 -16.8 68.6 49.3 36.3 168 169 A H T <> S+ 0 0 0 -3,-1.4 4,-2.0 -4,-0.3 3,-0.4 0.728 86.7 87.4 -91.1 -26.3 66.3 48.0 39.1 169 170 A A H S+ 0 0 0 -4,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.913 115.7 44.8 -65.2 -41.3 61.9 51.8 37.9 171 172 A Y H > S+ 0 0 12 -3,-0.4 4,-2.6 -4,-0.3 -1,-0.2 0.856 111.4 51.7 -73.2 -30.2 60.6 48.4 38.6 172 173 A L H X S+ 0 0 1 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.920 110.4 52.5 -67.5 -40.1 61.1 48.5 42.3 173 174 A L H X S+ 0 0 13 -4,-2.2 4,-0.6 -5,-0.2 -2,-0.2 0.957 113.1 41.2 -57.8 -54.6 59.2 51.8 42.2 174 175 A Y H >< S+ 0 0 18 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.903 110.7 57.0 -64.2 -40.5 56.2 50.3 40.4 175 176 A L H >< S+ 0 0 0 -4,-2.6 3,-1.9 1,-0.3 5,-0.4 0.872 100.0 61.1 -56.0 -39.8 56.3 47.2 42.5 176 177 A S H 3< S+ 0 0 49 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.725 98.7 56.7 -62.5 -20.8 56.0 49.4 45.6 177 178 A K T << S+ 0 0 117 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.332 98.8 78.3 -91.7 6.5 52.6 50.7 44.3 178 179 A T S X S- 0 0 10 -3,-1.9 3,-1.9 -4,-0.1 4,-0.2 -0.691 95.4-105.9-110.9 169.7 51.1 47.2 44.1 179 180 A P T 3 S+ 0 0 110 0, 0.0 3,-0.3 0, 0.0 -3,-0.1 0.461 118.5 65.2 -69.0 -4.8 49.7 44.8 46.7 180 181 A K T > + 0 0 65 -5,-0.4 3,-1.9 1,-0.2 4,-0.4 0.215 62.2 109.1-102.8 15.4 53.0 42.9 46.2 181 182 A A T X> + 0 0 29 -3,-1.9 4,-1.8 1,-0.3 3,-1.7 0.841 65.0 76.2 -58.5 -26.9 55.1 45.7 47.6 182 183 A G H 3> S+ 0 0 40 -3,-0.3 4,-2.8 1,-0.3 -1,-0.3 0.732 75.4 73.4 -56.3 -24.2 55.6 43.4 50.6 183 184 A L H <4 S+ 0 0 26 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.878 109.4 33.4 -58.8 -34.1 58.0 41.2 48.7 184 185 A V H X4 S+ 0 0 11 -3,-1.7 3,-1.9 -4,-0.4 7,-0.6 0.922 117.4 52.4 -85.4 -49.8 60.5 44.0 49.1 185 186 A A H 3< S+ 0 0 53 -4,-1.8 -2,-0.2 1,-0.3 -3,-0.2 0.872 103.2 58.5 -56.7 -37.9 59.4 45.3 52.5 186 187 A A T 3< S+ 0 0 73 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.1 0.490 93.1 74.3 -73.8 -4.9 59.6 41.9 54.1 187 188 A R S <> S- 0 0 40 -3,-1.9 4,-3.2 1,-0.2 5,-0.2 -0.922 74.2-151.6-115.4 107.9 63.3 41.5 53.3 188 189 A P H > S+ 0 0 86 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.819 91.1 35.4 -41.4 -56.7 65.4 43.8 55.6 189 190 A H H > S+ 0 0 71 2,-0.2 4,-2.7 3,-0.2 5,-0.2 0.825 115.9 53.3 -76.3 -32.4 68.3 44.4 53.3 190 191 A V H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.981 112.8 47.5 -62.6 -47.9 66.4 44.5 50.1 191 192 A K H X S+ 0 0 78 -4,-3.2 4,-2.8 -7,-0.6 -2,-0.2 0.898 113.6 45.2 -56.7 -50.5 64.2 47.1 51.8 192 193 A A H X S+ 0 0 55 -4,-2.2 4,-2.6 -5,-0.2 -1,-0.2 0.959 113.8 51.0 -58.3 -50.1 67.2 49.2 53.1 193 194 A W H X S+ 0 0 9 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.892 112.5 46.4 -54.0 -44.4 68.9 48.9 49.7 194 195 A W H X S+ 0 0 26 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.887 110.9 51.6 -67.5 -42.4 65.7 50.1 48.0 195 196 A E H X 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>X S+ 0 0 3 -4,-2.4 3,-1.1 1,-0.2 4,-0.7 0.932 110.9 47.3 -51.6 -54.4 63.1 60.9 37.7 207 208 A V H >< S+ 0 0 45 -4,-2.8 3,-1.2 1,-0.3 -1,-0.2 0.884 106.3 60.5 -55.6 -42.0 60.1 60.1 40.0 208 209 A A H 3< S+ 0 0 82 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.788 101.6 54.1 -55.7 -32.9 59.2 63.7 39.8 209 210 A A H << S+ 0 0 69 -4,-1.3 -1,-0.2 -3,-1.1 -2,-0.2 0.634 78.5 106.3 -79.6 -17.2 58.8 63.4 36.0 210 211 A I S << S- 0 0 14 -3,-1.2 2,-2.8 -4,-0.7 -200,-0.1 -0.549 72.5-134.4 -70.3 121.6 56.4 60.5 35.9 211 212 A P + 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -201,-0.1 -0.294 39.1 176.0 -72.1 54.5 52.9 61.8 34.9 212 213 A L - 0 0 77 -2,-2.8 -202,-0.0 1,-0.1 -2,-0.0 -0.452 29.0-115.4 -68.7 128.8 51.2 59.8 37.7 213 214 A P - 0 0 95 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.073 27.6-105.9 -63.1 162.0 47.5 60.4 38.0 214 215 A P - 0 0 110 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.529 43.7 -88.5 -84.9 155.3 45.8 62.0 41.1 215 216 A P 0 0 111 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.180 360.0 360.0 -54.0 176.7 43.8 60.0 43.6 216 217 A P 0 0 201 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.917 360.0 360.0 -66.2 360.0 40.0 59.4 43.2