==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 12-JAN-11 3QAV . COMPND 2 MOLECULE: RHO-CLASS GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LATERNULA ELLIPTICA; . AUTHOR A.K.PARK,J.H.MOON,Y.M.CHI . 219 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 70.8 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 . 8 3.7 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 . 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 42.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 0 1 2 0 0 1 0 2 1 1 0 1 0 0 0 0 0 0 0 0 0 1 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 . 0 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 5 A S 0 0 142 0, 0.0 58,-0.0 0, 0.0 60,-0.0 0.000 360.0 360.0 360.0 -53.9 34.1 68.8 38.1 2 6 A K - 0 0 78 24,-0.0 58,-0.4 26,-0.0 26,-0.1 -0.925 360.0-121.9-144.0 113.9 33.3 66.0 35.7 3 7 A P - 0 0 2 0, 0.0 26,-2.7 0, 0.0 2,-0.4 -0.133 24.4-160.7 -52.2 147.5 31.2 62.9 36.7 4 8 A F E -aB 29 58A 54 54,-2.9 54,-2.4 24,-0.2 2,-0.5 -0.998 5.2-165.9-134.3 129.4 32.9 59.5 36.1 5 9 A V E -aB 30 57A 1 24,-1.8 26,-2.1 -2,-0.4 2,-0.5 -0.963 13.4-159.4-128.2 125.0 30.9 56.3 35.9 6 10 A Y E +aB 31 56A 22 50,-2.8 50,-1.6 -2,-0.5 2,-0.3 -0.852 36.7 150.7 -93.0 127.7 32.0 52.7 36.1 7 11 A W E -a 32 0A 17 24,-1.8 26,-2.4 -2,-0.5 2,-0.3 -0.978 33.0-135.5-155.1 166.7 29.4 50.5 34.5 8 12 A G > - 0 0 1 -2,-0.3 3,-0.9 24,-0.2 2,-0.2 -0.875 31.6 -90.8-129.5 160.9 28.8 47.2 32.6 9 13 A S T 3 S+ 0 0 20 24,-0.5 26,-0.1 -2,-0.3 193,-0.1 -0.442 104.1 14.4 -72.3 135.7 26.7 46.0 29.6 10 14 A G T 3 S+ 0 0 19 1,-0.2 -1,-0.2 -2,-0.2 192,-0.0 0.202 87.1 131.1 90.2 -14.4 23.2 44.7 30.2 11 15 A S X> - 0 0 17 -3,-0.9 4,-2.7 1,-0.2 3,-0.7 -0.623 45.3-158.6 -78.3 109.9 22.8 46.1 33.7 12 16 A P H 3> S+ 0 0 33 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.883 94.2 55.7 -56.0 -39.2 19.5 48.1 34.2 13 17 A P H 3> S+ 0 0 50 0, 0.0 4,-1.1 0, 0.0 -2,-0.0 0.868 111.2 44.7 -64.0 -29.7 21.0 49.9 37.2 14 18 A C H <> S+ 0 0 0 -3,-0.7 4,-2.2 2,-0.2 5,-0.2 0.924 110.6 53.9 -74.8 -44.0 23.9 51.1 35.0 15 19 A W H X S+ 0 0 8 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.896 102.8 58.2 -56.4 -43.5 21.5 52.0 32.1 16 20 A K H X S+ 0 0 24 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.928 108.1 46.5 -51.9 -49.6 19.4 54.2 34.4 17 21 A V H X S+ 0 0 0 -4,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.907 111.5 49.4 -61.9 -45.0 22.5 56.2 35.2 18 22 A L H X S+ 0 0 3 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.880 110.1 52.5 -63.8 -37.8 23.6 56.6 31.5 19 23 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.906 108.6 48.9 -65.1 -43.9 20.1 57.7 30.5 20 24 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 6,-0.3 0.939 113.7 47.0 -61.3 -46.7 19.9 60.4 33.2 21 25 A L H <>S+ 0 0 0 -4,-2.2 5,-2.1 2,-0.2 4,-0.2 0.926 116.7 43.5 -60.3 -46.9 23.3 61.7 32.1 22 26 A Q H ><5S+ 0 0 52 -4,-2.6 3,-1.3 3,-0.2 -2,-0.2 0.938 113.6 49.9 -65.1 -49.3 22.5 61.7 28.4 23 27 A E H 3<5S+ 0 0 18 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.898 115.0 43.6 -57.8 -42.2 19.0 63.1 28.9 24 28 A K T 3<5S- 0 0 11 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.445 110.1-127.5 -83.3 0.3 20.3 66.0 31.0 25 29 A K T < 5 + 0 0 166 -3,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.719 48.0 165.0 61.0 25.4 23.2 66.4 28.5 26 30 A I < - 0 0 21 -5,-2.1 2,-0.3 -6,-0.3 -1,-0.2 -0.581 36.8-128.1 -76.4 129.4 25.8 66.2 31.3 27 31 A D + 0 0 120 -2,-0.3 2,-0.3 -5,-0.0 -1,-0.1 -0.614 40.3 169.1 -77.0 132.6 29.4 65.5 30.0 28 32 A Y - 0 0 36 -2,-0.3 2,-0.2 -26,-0.1 -24,-0.2 -0.981 33.6-129.0-146.5 156.9 31.0 62.6 31.8 29 33 A D E -a 4 0A 65 -26,-2.7 -24,-1.8 -2,-0.3 2,-0.3 -0.615 32.8-168.7 -96.1 163.0 33.9 60.2 31.7 30 34 A E E -a 5 0A 87 -26,-0.2 2,-0.4 -2,-0.2 -24,-0.2 -0.997 26.1-153.1-155.6 156.3 33.4 56.5 31.9 31 35 A K E -a 6 0A 95 -26,-2.1 -24,-1.8 -2,-0.3 2,-0.8 -0.945 18.1-151.4-132.8 106.9 35.0 53.1 32.3 32 36 A I E -a 7 0A 79 -2,-0.4 -24,-0.2 -26,-0.2 2,-0.1 -0.723 22.2-159.8 -81.2 109.3 33.2 50.2 30.7 33 37 A I - 0 0 13 -26,-2.4 2,-0.6 -2,-0.8 -24,-0.5 -0.364 15.7-116.7 -87.7 168.8 34.0 47.1 32.8 34 38 A S > - 0 0 25 1,-0.2 5,-2.5 -26,-0.1 6,-0.4 -0.915 18.3-171.3-110.8 112.4 33.8 43.5 31.9 35 39 A F T > 5S+ 0 0 79 -2,-0.6 3,-2.6 1,-0.2 -1,-0.2 0.961 90.2 53.2 -63.2 -50.5 31.4 41.4 33.9 36 40 A S T 3 5S+ 0 0 115 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.749 113.5 44.6 -57.9 -23.2 32.6 38.1 32.4 37 41 A K T 3 5S- 0 0 146 -3,-0.2 -1,-0.3 0, 0.0 -2,-0.2 0.263 112.0-123.5-103.2 9.4 36.2 39.1 33.4 38 42 A K T X 5 + 0 0 123 -3,-2.6 3,-1.1 1,-0.1 -3,-0.2 0.819 58.6 148.9 53.8 40.2 35.0 40.2 36.9 39 43 A E G > < + 0 0 68 -5,-2.5 3,-1.2 1,-0.3 6,-0.2 0.614 64.5 69.5 -78.0 -10.5 36.3 43.8 36.6 40 44 A H G 3 S+ 0 0 32 -6,-0.4 -1,-0.3 1,-0.2 -5,-0.1 0.645 97.4 55.3 -77.1 -13.0 33.5 45.0 38.8 41 45 A K G < S+ 0 0 94 -3,-1.1 -1,-0.2 -6,-0.1 -2,-0.2 0.185 84.8 123.9-101.7 13.3 35.3 43.1 41.5 42 46 A S S <> S- 0 0 41 -3,-1.2 4,-2.4 1,-0.1 5,-0.1 -0.220 74.3-113.9 -72.0 165.7 38.6 45.0 40.9 43 47 A E H > S+ 0 0 173 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.800 116.2 58.9 -69.8 -31.1 40.5 46.9 43.7 44 48 A E H > S+ 0 0 93 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.868 110.6 43.4 -65.8 -35.5 39.8 50.2 41.9 45 49 A I H >> S+ 0 0 0 -6,-0.2 4,-3.4 2,-0.2 3,-0.7 0.948 111.3 52.9 -73.0 -51.4 36.1 49.5 42.2 46 50 A L H 3< S+ 0 0 71 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.850 100.7 61.3 -54.6 -38.4 36.2 48.2 45.8 47 51 A E H 3< S+ 0 0 169 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.916 118.6 29.7 -55.2 -42.3 38.0 51.4 47.0 48 52 A L H << S+ 0 0 45 -4,-0.8 -2,-0.2 -3,-0.7 -1,-0.2 0.789 135.9 27.1 -85.6 -33.0 35.0 53.3 45.8 49 53 A N >< - 0 0 7 -4,-3.4 3,-2.7 -5,-0.1 -1,-0.3 -0.836 60.3-165.4-138.3 98.0 32.4 50.6 46.4 50 54 A P T 3 S+ 0 0 112 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.580 89.8 65.2 -58.8 -8.8 33.0 48.0 49.1 51 55 A R T 3 S- 0 0 171 -6,-0.1 3,-0.1 2,-0.1 -5,-0.1 0.540 102.6-132.2 -90.2 -6.3 30.2 45.9 47.6 52 56 A G < + 0 0 0 -3,-2.7 2,-0.3 1,-0.2 -6,-0.1 0.960 59.9 132.8 55.3 52.5 32.2 45.4 44.4 53 57 A Q - 0 0 94 -4,-0.2 -1,-0.2 -8,-0.1 -2,-0.1 -0.845 48.8 -93.8-129.5 168.3 29.2 46.3 42.2 54 58 A V S S+ 0 0 16 -2,-0.3 -40,-0.2 -3,-0.1 -47,-0.1 -0.953 89.3 55.2-128.9 147.7 28.4 48.6 39.3 55 59 A P + 0 0 6 0, 0.0 2,-0.4 0, 0.0 -48,-0.2 0.429 63.9 169.8 -75.0 148.6 27.4 51.3 38.8 56 60 A T E -B 6 0A 0 -50,-1.6 -50,-2.8 -2,-0.1 2,-0.4 -0.987 14.7-169.5-123.3 133.7 30.0 53.1 40.9 57 61 A F E -BC 5 64A 0 7,-1.5 7,-2.6 -2,-0.4 2,-0.3 -0.979 15.6-177.8-135.7 141.9 30.0 56.8 40.4 58 62 A T E -BC 4 63A 28 -54,-2.4 -54,-2.9 -2,-0.4 5,-0.2 -0.950 6.7-178.8-132.9 154.1 32.1 59.8 41.3 59 63 A D E > S- C 0 62A 6 3,-2.4 3,-1.7 -2,-0.3 2,-0.6 -0.682 70.9 -53.3-153.7 90.0 31.7 63.6 40.7 60 64 A G T 3 S- 0 0 42 -58,-0.4 -1,-0.1 1,-0.3 -56,-0.0 -0.663 123.7 -20.0 76.1-118.9 34.6 65.6 42.0 61 65 A D T 3 S+ 0 0 166 -2,-0.6 -1,-0.3 -3,-0.1 2,-0.1 0.613 117.2 103.0 -96.0 -15.6 34.8 64.5 45.7 62 66 A V E < -C 59 0A 58 -3,-1.7 -3,-2.4 -4,-0.0 2,-0.4 -0.443 51.2-171.9 -69.1 138.0 31.3 63.2 45.7 63 67 A V E +C 58 0A 74 -5,-0.2 2,-0.3 -2,-0.1 -5,-0.2 -0.995 9.5 168.0-134.1 126.3 31.1 59.4 45.5 64 68 A V E +C 57 0A 27 -7,-2.6 -7,-1.5 -2,-0.4 -15,-0.0 -0.998 11.8 172.3-142.1 137.5 27.7 57.6 45.1 65 69 A N + 0 0 36 -2,-0.3 -1,-0.1 -9,-0.2 5,-0.1 0.828 48.6 92.5-113.8 -47.6 26.9 54.0 44.3 66 70 A E S > S- 0 0 118 1,-0.2 4,-2.7 2,-0.1 5,-0.2 -0.332 71.8-134.2 -55.6 124.7 23.2 53.0 44.5 67 71 A S H > S+ 0 0 7 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.868 105.2 47.2 -45.7 -48.0 21.8 53.5 41.0 68 72 A T H > S+ 0 0 42 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.904 111.6 51.0 -65.5 -39.1 18.7 55.3 42.4 69 73 A A H > S+ 0 0 42 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.887 108.7 52.0 -65.1 -39.2 20.8 57.5 44.6 70 74 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.940 110.4 48.2 -61.5 -47.7 23.0 58.4 41.7 71 75 A C H X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.909 112.3 48.5 -59.4 -44.2 20.0 59.5 39.6 72 76 A M H X S+ 0 0 40 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.900 111.3 50.5 -64.6 -40.8 18.6 61.5 42.5 73 77 A Y H X S+ 0 0 42 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.901 110.4 49.4 -62.6 -42.8 21.9 63.3 43.0 74 78 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.872 109.6 51.0 -64.9 -39.3 22.2 64.1 39.3 75 79 A E H < S+ 0 0 19 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.866 117.3 40.9 -66.3 -35.6 18.7 65.6 39.2 76 80 A E H < S+ 0 0 153 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.853 118.5 43.9 -80.6 -37.3 19.5 67.7 42.2 77 81 A K H < S+ 0 0 121 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.819 122.2 36.5 -78.5 -33.3 23.0 68.7 41.2 78 82 A Y >< + 0 0 54 -4,-2.3 3,-0.5 -5,-0.2 -1,-0.3 -0.740 64.6 162.5-123.5 82.4 22.2 69.5 37.6 79 83 A P T 3 + 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.480 47.8 100.5 -78.3 -3.3 18.7 71.1 37.5 80 84 A K T 3 S+ 0 0 178 1,-0.3 -5,-0.0 -56,-0.1 -2,-0.0 0.898 92.6 28.7 -49.3 -51.1 19.1 72.5 34.0 81 85 A V S < S- 0 0 38 -3,-0.5 -1,-0.3 -57,-0.1 2,-0.1 -0.809 90.4-151.2-116.2 88.1 17.1 69.8 32.3 82 86 A P - 0 0 80 0, 0.0 4,-0.1 0, 0.0 -7,-0.0 -0.344 17.9-166.5 -63.7 131.5 14.6 68.5 34.9 83 87 A L S S+ 0 0 5 -2,-0.1 76,-2.6 75,-0.1 77,-0.3 0.253 78.9 62.8 -97.7 8.5 13.4 64.9 34.7 84 88 A F S S- 0 0 7 74,-0.2 7,-0.1 75,-0.1 73,-0.0 -0.983 86.0-123.8-130.6 142.2 10.7 65.7 37.2 85 89 A P - 0 0 36 0, 0.0 -2,-0.1 0, 0.0 9,-0.0 -0.223 25.8-117.1 -75.0 178.2 7.8 68.2 36.6 86 90 A S S S+ 0 0 117 -4,-0.1 2,-0.4 4,-0.0 5,-0.0 0.829 84.4 96.1 -89.0 -32.6 7.4 71.1 39.0 87 91 A D > - 0 0 80 1,-0.2 4,-2.8 2,-0.1 3,-0.2 -0.440 67.6-146.2 -65.1 119.2 3.9 70.3 40.4 88 92 A T H > S+ 0 0 113 -2,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.819 97.9 53.9 -52.8 -39.2 4.4 68.4 43.7 89 93 A T H > S+ 0 0 108 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.926 112.0 43.0 -65.6 -44.0 1.2 66.4 43.0 90 94 A I H > S+ 0 0 72 -3,-0.2 4,-1.5 1,-0.2 3,-0.5 0.885 110.2 56.9 -69.6 -37.2 2.4 65.3 39.6 91 95 A R H X S+ 0 0 67 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.866 99.4 61.2 -60.0 -36.6 5.9 64.6 40.9 92 96 A A H X S+ 0 0 55 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.883 103.6 49.0 -58.3 -39.4 4.3 62.2 43.4 93 97 A K H X S+ 0 0 86 -4,-1.0 4,-2.5 -3,-0.5 -1,-0.2 0.854 108.8 52.6 -70.4 -33.6 3.1 60.1 40.5 94 98 A V H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 -2,-0.2 0.954 111.3 46.4 -65.0 -48.5 6.5 60.1 38.9 95 99 A Y H X S+ 0 0 73 -4,-2.7 4,-2.1 1,-0.2 5,-0.3 0.921 110.3 55.2 -58.0 -44.6 8.0 58.9 42.2 96 100 A Q H X S+ 0 0 97 -4,-2.4 4,-1.8 -5,-0.2 -2,-0.2 0.956 111.3 42.5 -54.4 -52.9 5.2 56.3 42.4 97 101 A R H X S+ 0 0 20 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.918 111.3 56.7 -61.5 -44.5 6.0 54.9 39.0 98 102 A M H >< S+ 0 0 0 -4,-2.7 3,-0.8 1,-0.2 -2,-0.2 0.950 114.4 35.5 -49.5 -61.5 9.8 54.9 39.5 99 103 A F H >< S+ 0 0 105 -4,-2.1 3,-1.2 1,-0.2 -1,-0.2 0.736 109.2 64.1 -70.5 -24.2 9.8 52.8 42.7 100 104 A E H >< S+ 0 0 23 -4,-1.8 3,-2.1 -5,-0.3 4,-0.3 0.766 83.9 78.9 -71.1 -22.4 6.9 50.5 41.6 101 105 A T T XX S+ 0 0 10 -4,-1.2 3,-1.5 -3,-0.8 4,-0.8 0.697 74.8 76.5 -58.7 -18.1 9.2 49.3 38.7 102 106 A S H <> S+ 0 0 64 -3,-1.2 4,-1.7 1,-0.3 3,-0.3 0.793 82.6 66.4 -63.9 -27.6 10.9 47.1 41.2 103 107 A N H <> S+ 0 0 62 -3,-2.1 4,-3.0 1,-0.2 5,-0.4 0.710 92.0 62.4 -64.4 -22.5 7.9 44.7 41.0 104 108 A I H <>>S+ 0 0 2 -3,-1.5 4,-2.4 -4,-0.3 5,-1.5 0.919 102.0 49.5 -69.8 -43.3 8.9 44.0 37.4 105 109 A S H <5S+ 0 0 60 -4,-0.8 5,-0.4 -3,-0.3 4,-0.3 0.955 119.1 38.5 -58.1 -51.6 12.2 42.5 38.6 106 110 A T H <5S+ 0 0 73 -4,-1.7 4,-0.4 3,-0.2 -2,-0.2 0.937 125.8 33.2 -67.7 -50.0 10.4 40.3 41.1 107 111 A N H <5S+ 0 0 52 -4,-3.0 -3,-0.2 -5,-0.1 -2,-0.2 0.793 131.7 27.2 -82.0 -28.3 7.3 39.3 39.3 108 112 A V T >X5S+ 0 0 0 -4,-2.4 3,-1.6 -5,-0.4 4,-0.6 0.884 118.8 48.5 -99.5 -51.3 8.7 39.2 35.7 109 113 A M H 3> S+ 0 0 61 -5,-0.4 4,-3.0 -4,-0.4 -1,-0.3 0.778 91.3 58.6 -68.2 -25.6 11.6 35.5 38.3 111 115 A F H <> S+ 0 0 2 -3,-1.6 4,-1.1 2,-0.2 -1,-0.2 0.816 111.7 40.6 -71.2 -30.5 10.2 33.6 35.4 112 116 A V H < S+ 0 0 6 -4,-0.6 -2,-0.2 -3,-0.3 -1,-0.2 0.795 114.2 54.5 -84.5 -32.2 13.6 34.0 33.7 113 117 A Q H >X S+ 0 0 89 -4,-2.3 4,-2.5 1,-0.2 3,-0.8 0.963 110.3 44.3 -64.2 -53.9 15.3 33.3 37.0 114 118 A Y H 3X S+ 0 0 37 -4,-3.0 2,-0.7 1,-0.3 4,-0.7 0.863 101.5 66.8 -60.6 -40.2 13.5 30.0 37.6 115 119 A K H 3< S+ 0 0 58 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.1 0.066 118.1 25.7 -72.2 30.8 13.9 28.8 34.0 116 120 A M H X4 S+ 0 0 97 -3,-0.8 3,-1.2 -2,-0.7 -2,-0.2 0.330 104.1 67.7-153.0 -56.8 17.6 28.7 34.9 117 121 A K H 3< S+ 0 0 140 -4,-2.5 -3,-0.1 1,-0.3 -2,-0.1 0.520 133.8 1.7 -56.8 -3.2 18.4 28.1 38.6 118 122 A N T >< S+ 0 0 62 -4,-0.7 3,-0.5 -5,-0.2 -1,-0.3 0.066 89.5 162.2-177.8 44.5 16.9 24.7 38.0 119 123 A K T < + 0 0 113 -3,-1.2 -3,-0.1 1,-0.2 -4,-0.1 -0.015 62.5 43.8 -63.9 176.6 15.9 24.3 34.4 120 124 A D T 3 S+ 0 0 150 1,-0.1 2,-0.3 -5,-0.1 -1,-0.2 0.695 91.5 106.0 56.4 16.0 15.2 20.8 32.9 121 125 A S < - 0 0 70 -3,-0.5 -1,-0.1 2,-0.0 0, 0.0 -0.670 68.9-145.9-126.5 74.6 13.4 20.3 36.2 122 126 A I + 0 0 140 -2,-0.3 -3,-0.0 1,-0.1 0, 0.0 0.106 39.3 149.3 -39.0 149.5 9.7 20.4 35.2 123 127 A D >> + 0 0 55 2,-0.0 4,-3.3 0, 0.0 3,-2.0 -0.024 7.4 156.3-179.5 41.8 7.2 21.8 37.8 124 128 A Q H 3> + 0 0 132 1,-0.3 4,-0.9 2,-0.2 -2,-0.1 0.576 67.6 72.8 -57.6 -10.2 4.6 23.3 35.5 125 129 A V H 34 S+ 0 0 124 2,-0.2 -1,-0.3 1,-0.1 4,-0.2 0.870 115.6 21.3 -72.5 -36.7 2.2 23.0 38.4 126 130 A L H X> S+ 0 0 71 -3,-2.0 3,-2.0 2,-0.2 4,-1.3 0.798 114.7 69.6 -95.2 -40.9 4.0 25.9 40.1 127 131 A L H 3X S+ 0 0 40 -4,-3.3 4,-2.3 1,-0.3 5,-0.3 0.787 91.4 64.5 -47.6 -30.2 5.5 27.3 36.8 128 132 A K H 3X S+ 0 0 118 -4,-0.9 4,-2.3 -5,-0.3 -1,-0.3 0.898 99.3 52.4 -62.0 -40.5 1.9 28.2 36.0 129 133 A E H <> S+ 0 0 101 -3,-2.0 4,-2.7 -4,-0.2 -2,-0.2 0.967 110.3 46.1 -58.6 -56.5 1.9 30.6 38.9 130 134 A K H X S+ 0 0 44 -4,-1.3 4,-2.2 2,-0.2 5,-0.2 0.940 113.9 45.9 -53.8 -56.8 5.1 32.4 37.9 131 135 A K H X S+ 0 0 57 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.926 115.8 48.6 -54.1 -45.6 4.2 32.8 34.2 132 136 A D H X S+ 0 0 55 -4,-2.3 4,-1.7 -5,-0.3 -1,-0.2 0.845 108.9 52.7 -62.4 -37.6 0.7 34.0 35.3 133 137 A K H X S+ 0 0 118 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.838 105.3 55.0 -68.6 -32.3 2.2 36.4 37.8 134 138 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.897 107.6 50.1 -66.3 -40.1 4.4 37.9 35.1 135 139 A H H X S+ 0 0 52 -4,-1.7 4,-1.5 -5,-0.2 -2,-0.2 0.866 109.2 51.5 -66.4 -37.2 1.3 38.6 33.0 136 140 A V H X S+ 0 0 91 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.950 109.9 48.8 -65.0 -48.7 -0.5 40.3 36.0 137 141 A E H >X S+ 0 0 7 -4,-2.3 4,-1.1 1,-0.2 3,-0.8 0.942 110.7 49.8 -55.4 -51.5 2.5 42.6 36.6 138 142 A L H 3X S+ 0 0 5 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.818 101.0 65.9 -58.8 -31.2 2.7 43.6 33.0 139 143 A G H 3X S+ 0 0 22 -4,-1.5 4,-2.6 1,-0.2 -1,-0.2 0.896 96.5 55.4 -58.4 -40.7 -1.0 44.3 33.0 140 144 A H H > - 0 0 4 -2,-0.2 3,-1.4 -4,-0.1 4,-1.0 -0.870 57.8 -78.7-146.6 179.7 10.5 61.7 33.2 159 163 A M H 3> S+ 0 0 0 -76,-2.6 4,-1.4 1,-0.3 3,-0.4 0.813 122.6 67.4 -54.2 -31.1 12.7 59.9 35.7 160 164 A A H 3> S+ 0 0 0 -77,-0.3 4,-2.5 1,-0.2 -1,-0.3 0.864 97.8 50.5 -58.8 -38.1 10.0 57.2 35.8 161 165 A D H <> S+ 0 0 0 -3,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.794 102.9 60.8 -70.9 -26.8 10.8 56.2 32.2 162 166 A V H < S+ 0 0 0 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.880 113.1 37.2 -65.4 -37.8 14.5 56.0 33.1 163 167 A F H X S+ 0 0 7 -4,-1.4 4,-0.6 2,-0.1 -2,-0.2 0.875 122.0 44.3 -80.7 -40.1 13.6 53.3 35.6 164 168 A F H >X S+ 0 0 2 -4,-2.5 4,-1.4 -5,-0.2 3,-1.0 0.966 103.8 56.1 -72.5 -57.6 10.9 51.6 33.5 165 169 A F H 3X S+ 0 0 0 -4,-1.8 4,-3.3 1,-0.3 3,-0.4 0.865 99.9 57.5 -47.1 -52.5 12.3 51.3 30.0 166 170 A P H 3> S+ 0 0 1 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.886 107.9 50.6 -49.5 -37.6 15.5 49.4 30.7 167 171 A M H S+ 0 0 6 -4,-1.7 5,-1.5 1,-0.2 3,-0.2 0.945 112.3 44.4 -59.1 -50.3 12.2 41.8 28.6 172 176 A V H ><5S+ 0 0 35 -4,-2.7 3,-2.4 1,-0.2 -1,-0.2 0.899 108.1 59.7 -61.5 -40.5 12.2 42.3 24.8 173 177 A R H 3<5S+ 0 0 33 -4,-2.6 40,-0.6 1,-0.3 -1,-0.2 0.890 99.1 56.8 -54.8 -40.6 15.8 41.2 24.8 174 178 A Q T 3<5S- 0 0 21 -4,-1.9 41,-3.1 -3,-0.2 42,-0.5 0.391 130.4 -98.2 -73.7 4.9 14.8 37.9 26.3 175 179 A G T < 5 + 0 0 17 -3,-2.4 -3,-0.2 1,-0.2 -2,-0.2 0.659 62.2 165.6 91.1 17.4 12.5 37.5 23.3 176 180 A A < - 0 0 11 -5,-1.5 2,-0.8 42,-0.1 -1,-0.2 -0.438 29.9-145.0 -68.2 139.5 9.1 38.6 24.6 177 181 A N + 0 0 84 38,-0.4 4,-0.4 1,-0.1 3,-0.2 -0.855 32.1 160.9-108.4 93.1 6.6 39.2 21.8 178 182 A L > + 0 0 5 -2,-0.8 4,-2.1 1,-0.2 8,-0.4 0.594 41.5 101.6 -88.9 -15.5 4.5 42.2 23.1 179 183 A K T 4 S+ 0 0 95 1,-0.2 -1,-0.2 2,-0.2 8,-0.1 0.834 99.3 13.2 -38.4 -56.4 3.0 43.4 19.8 180 184 A D T 4 S+ 0 0 132 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.781 128.6 49.8 -98.7 -29.1 -0.4 41.9 20.3 181 185 A S T 4 S+ 0 0 52 -4,-0.4 -2,-0.2 1,-0.2 -3,-0.1 0.878 129.7 17.8 -76.9 -38.0 -0.6 40.8 23.9 182 186 A Y S X S+ 0 0 23 -4,-2.1 4,-2.4 1,-0.1 3,-0.4 -0.571 72.2 167.9-134.0 68.9 0.6 44.2 25.3 183 187 A P H > S+ 0 0 66 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.802 75.6 50.5 -52.6 -38.4 0.2 46.7 22.5 184 188 A N H > S+ 0 0 41 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.874 111.6 46.6 -73.1 -36.3 0.7 49.9 24.6 185 189 A I H > S+ 0 0 6 -3,-0.4 4,-3.3 2,-0.2 -1,-0.2 0.925 113.9 49.7 -68.8 -42.3 3.9 48.6 26.1 186 190 A F H X S+ 0 0 60 -4,-2.4 4,-2.7 -8,-0.4 -2,-0.2 0.910 111.7 47.6 -60.3 -44.8 5.1 47.6 22.6 187 191 A K H X S+ 0 0 138 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.886 113.0 49.5 -63.0 -39.8 4.2 51.0 21.3 188 192 A Y H X S+ 0 0 4 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.934 110.6 50.3 -64.2 -46.7 6.0 52.5 24.2 189 193 A Y H X S+ 0 0 28 -4,-3.3 4,-2.6 1,-0.2 -2,-0.2 0.915 111.0 48.3 -58.0 -47.3 9.1 50.3 23.6 190 194 A N H X S+ 0 0 65 -4,-2.7 4,-0.7 2,-0.2 -1,-0.2 0.924 112.5 48.0 -61.4 -46.1 9.2 51.3 19.9 191 195 A M H >< S+ 0 0 73 -4,-2.4 3,-1.2 1,-0.2 4,-0.4 0.953 115.0 45.3 -59.3 -50.5 8.9 55.0 20.6 192 196 A M H >< S+ 0 0 0 -4,-2.7 3,-1.4 1,-0.3 6,-0.3 0.856 105.7 60.3 -62.0 -38.2 11.6 54.8 23.3 193 197 A M H 3< S+ 0 0 50 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.657 105.1 50.8 -64.7 -16.2 13.9 52.7 21.1 194 198 A D T << S+ 0 0 130 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.505 83.4 109.1 -97.7 -7.3 13.9 55.5 18.6 195 199 A R S X> S- 0 0 69 -3,-1.4 4,-2.2 -4,-0.4 3,-1.3 -0.567 73.0-133.3 -72.0 122.2 14.8 58.1 21.2 196 200 A P H 3> S+ 0 0 80 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.807 102.7 54.1 -45.0 -42.0 18.4 59.2 20.5 197 201 A T H 3> S+ 0 0 19 2,-0.2 4,-0.7 1,-0.2 -175,-0.1 0.825 110.5 46.8 -65.9 -32.4 19.6 58.9 24.1 198 202 A I H X4 S+ 0 0 0 -3,-1.3 3,-0.7 -6,-0.3 4,-0.4 0.901 109.3 53.8 -74.7 -42.3 18.3 55.3 24.3 199 203 A V H >< S+ 0 0 86 -4,-2.2 3,-1.0 1,-0.3 -2,-0.2 0.914 108.9 51.0 -55.8 -43.1 20.0 54.5 21.0 200 204 A K H 3< S+ 0 0 140 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.722 113.9 43.8 -67.3 -24.2 23.2 55.9 22.4 201 205 A T T << S+ 0 0 9 -4,-0.7 -1,-0.2 -3,-0.7 -2,-0.2 0.222 73.1 136.5-111.0 17.9 22.9 53.7 25.6 202 206 A M S < S- 0 0 53 -3,-1.0 5,-0.0 -4,-0.4 -3,-0.0 -0.365 75.0 -87.9 -60.8 142.8 21.9 50.3 24.2 203 207 A P >> - 0 0 8 0, 0.0 3,-1.7 0, 0.0 4,-0.5 -0.368 38.4-138.1 -55.2 116.5 23.9 47.6 26.1 204 208 A P G >4 S+ 0 0 67 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.782 95.6 55.4 -48.7 -35.7 27.1 47.3 23.9 205 209 A H G 34 S+ 0 0 89 1,-0.2 4,-0.3 2,-0.1 3,-0.2 0.617 89.8 75.1 -79.2 -10.5 27.3 43.4 24.1 206 210 A W G X4 S+ 0 0 33 -3,-1.7 3,-1.0 1,-0.2 -1,-0.2 0.842 82.8 66.6 -68.5 -35.4 23.8 42.8 22.7 207 211 A A T << S+ 0 0 88 -3,-0.5 -1,-0.2 -4,-0.5 -2,-0.1 0.904 114.3 27.1 -53.2 -47.6 24.6 43.7 19.1 208 212 A E T 3 S+ 0 0 185 -4,-0.4 2,-0.4 -3,-0.2 -1,-0.2 0.227 110.9 80.0-102.7 12.5 26.9 40.7 18.6 209 213 A S S < S- 0 0 39 -3,-1.0 2,-0.2 -4,-0.3 0, 0.0 -0.916 81.2-109.6-121.6 148.5 25.4 38.3 21.1 210 214 A D - 0 0 156 -2,-0.4 -2,-0.1 1,-0.1 -3,-0.1 -0.534 36.6-103.4 -79.2 139.6 22.4 36.1 20.8 211 215 A S - 0 0 52 -2,-0.2 -37,-0.1 1,-0.2 -1,-0.1 -0.395 24.9-132.4 -59.1 126.2 19.2 36.8 22.7 212 216 A P - 0 0 71 0, 0.0 -1,-0.2 0, 0.0 -38,-0.1 0.762 29.1-149.3 -52.8 -25.3 19.0 34.4 25.7 213 217 A G > + 0 0 16 -40,-0.6 3,-0.9 1,-0.1 4,-0.2 0.753 47.4 142.2 60.8 30.0 15.4 33.9 24.6 214 218 A N T 3 S+ 0 0 23 1,-0.2 -39,-0.2 2,-0.1 -1,-0.1 0.537 74.7 43.4 -78.8 -5.0 14.1 33.1 28.1 215 219 A L T >> S+ 0 0 0 -41,-3.1 3,-1.1 -44,-0.1 4,-0.7 0.172 76.3 109.2-122.1 15.2 10.8 35.0 27.4 216 220 A L T <4 S+ 0 0 118 -3,-0.9 -2,-0.1 -42,-0.5 -39,-0.1 0.791 88.0 42.0 -60.7 -27.3 10.2 33.7 23.9 217 221 A D T 34 S+ 0 0 63 -4,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.441 92.3 87.1 -99.5 -2.9 7.3 31.7 25.3 218 222 A L T <4 0 0 1 -3,-1.1 -2,-0.1 1,-0.2 -1,-0.1 0.979 360.0 360.0 -59.2 -59.2 5.9 34.4 27.6 219 223 A C < 0 0 79 -4,-0.7 -1,-0.2 -37,-0.0 -38,-0.1 -0.605 360.0 360.0 69.1 360.0 3.7 36.1 25.0