==== 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 ISOMERASE 31-MAR-08 2VRE . COMPND 2 MOLECULE: DELTA(3,5)-DELTA(2,4)-DIENOYL-COA ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.YUE,K.GUO,F.VON DELFT,E.PILKA,J.MURRAY,A.ROOS,G.KOCHAN,C.B . 793 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29707.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 612 77.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 84 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 4.0 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 . 2 0.3 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 . 41 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 317 40.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.5 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 3 3 3 4 3 0 0 0 0 5 7 0 0 0 0 0 0 0 3 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 9 3 0 3 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 1 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 3 0 2 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 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 18 A L 0 0 201 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.3 60.0 19.3 -38.4 2 19 A Y - 0 0 81 16,-0.0 2,-0.4 0, 0.0 16,-0.0 -0.875 360.0-166.1-101.3 133.6 59.6 16.2 -36.1 3 20 A F - 0 0 157 -2,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.967 20.9-117.1-118.7 144.2 61.7 13.1 -36.8 4 21 A Q - 0 0 84 -2,-0.4 14,-0.1 1,-0.1 -1,-0.0 -0.219 36.1 -97.4 -66.2 158.4 61.1 9.6 -35.4 5 22 A S - 0 0 72 1,-0.1 -1,-0.1 2,-0.1 0, 0.0 -0.183 40.2-101.4 -63.3 171.8 63.6 7.9 -33.2 6 23 A M S S+ 0 0 191 1,-0.3 -1,-0.1 2,-0.0 -2,-0.1 0.703 123.3 27.6 -71.6 -19.1 65.9 5.4 -34.8 7 24 A A S S- 0 0 82 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.673 90.8-156.3-139.0 80.5 63.7 2.6 -33.3 8 25 A P - 0 0 62 0, 0.0 3,-0.1 0, 0.0 -4,-0.0 -0.380 12.5-165.6 -65.2 130.9 60.2 4.2 -33.0 9 26 A D S S+ 0 0 108 1,-0.2 2,-0.5 -2,-0.1 43,-0.1 0.503 74.0 63.8 -91.1 -4.0 57.9 2.6 -30.4 10 27 A H + 0 0 22 7,-0.1 2,-0.3 2,-0.0 7,-0.3 -0.927 49.9 150.6-129.0 106.9 54.7 4.3 -31.7 11 28 A S + 0 0 103 -2,-0.5 2,-0.3 -3,-0.1 5,-0.1 -0.795 22.0 159.5-136.5 94.7 53.3 3.6 -35.2 12 29 A Y - 0 0 28 3,-0.6 5,-0.1 -2,-0.3 30,-0.0 -0.749 42.6-145.4-121.4 156.2 49.5 4.0 -35.5 13 30 A E S S+ 0 0 140 -2,-0.3 -1,-0.1 1,-0.1 29,-0.1 0.882 105.3 31.6 -78.4 -45.4 46.9 4.5 -38.2 14 31 A S S S+ 0 0 4 27,-0.1 16,-2.8 17,-0.1 2,-0.3 0.483 119.5 51.7 -96.8 -5.8 44.5 6.6 -36.0 15 32 A L E -A 29 0A 5 14,-0.2 -3,-0.6 15,-0.1 2,-0.5 -0.973 57.7-154.8-136.4 147.8 47.1 8.3 -33.8 16 33 A R E -A 28 0A 105 12,-2.5 12,-3.3 -2,-0.3 2,-0.5 -0.982 14.6-165.0-119.6 131.1 50.3 10.3 -34.1 17 34 A V E +A 27 0A 10 -2,-0.5 2,-0.3 -7,-0.3 10,-0.2 -0.967 14.0 168.5-120.4 126.0 52.7 10.3 -31.2 18 35 A T E -A 26 0A 14 8,-2.5 8,-3.1 -2,-0.5 2,-0.5 -0.891 34.8-118.8-129.2 163.0 55.5 12.8 -30.9 19 36 A S E -A 25 0A 61 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.930 23.6-172.8-107.1 123.8 58.0 13.9 -28.3 20 37 A A - 0 0 27 4,-1.5 2,-0.3 -2,-0.5 5,-0.1 -0.333 62.1 -39.3-117.3 43.7 57.7 17.6 -27.4 21 38 A Q S S- 0 0 123 -2,-0.2 2,-0.5 3,-0.2 3,-0.1 -0.890 104.4 -26.3 128.3-159.8 60.6 18.3 -25.1 22 39 A K S S- 0 0 81 -2,-0.3 200,-0.1 1,-0.2 3,-0.1 -0.783 128.2 -6.5 -89.8 127.5 62.2 16.2 -22.5 23 40 A H S S+ 0 0 49 -2,-0.5 37,-3.2 1,-0.2 38,-1.4 0.386 103.0 114.7 77.6 -2.3 59.8 13.6 -20.9 24 41 A V E - b 0 61A 0 35,-0.2 -4,-1.5 36,-0.2 2,-0.4 -0.886 44.9-166.0-107.2 127.1 56.6 14.9 -22.6 25 42 A L E -Ab 19 62A 17 36,-2.1 38,-2.4 -2,-0.5 2,-0.6 -0.926 7.7-153.2-108.4 137.5 54.7 12.8 -25.1 26 43 A H E -Ab 18 63A 14 -8,-3.1 -8,-2.5 -2,-0.4 2,-0.6 -0.953 7.5-165.7-110.7 112.3 52.1 14.4 -27.4 27 44 A V E -Ab 17 64A 0 36,-3.0 38,-2.1 -2,-0.6 2,-0.5 -0.886 9.8-167.1 -98.7 116.7 49.4 11.9 -28.5 28 45 A Q E -Ab 16 65A 27 -12,-3.3 -12,-2.5 -2,-0.6 2,-0.3 -0.916 24.0-129.8-113.3 124.1 47.3 13.4 -31.4 29 46 A L E -Ab 15 66A 3 36,-3.1 38,-2.7 -2,-0.5 -14,-0.2 -0.605 33.8-167.6 -61.1 128.6 44.1 12.0 -32.7 30 47 A N + 0 0 59 -16,-2.8 -15,-0.1 -2,-0.3 -1,-0.1 -0.430 52.8 95.7-134.7 59.9 44.9 11.8 -36.4 31 48 A R > > + 0 0 54 36,-0.2 5,-2.6 -17,-0.1 3,-2.1 -0.389 39.8 157.9-130.4 56.2 42.0 11.2 -38.7 32 49 A P G > 5 + 0 0 49 0, 0.0 3,-1.2 0, 0.0 37,-0.3 0.742 68.3 59.7 -60.1 -28.1 41.4 14.9 -39.6 33 50 A N G 3 5S+ 0 0 156 1,-0.3 35,-0.0 2,-0.1 -2,-0.0 0.712 113.6 39.1 -68.7 -21.8 39.5 14.2 -42.9 34 51 A K G X 5S- 0 0 130 -3,-2.1 3,-1.4 3,-0.1 -1,-0.3 0.081 121.4-109.8-110.9 18.9 37.0 12.2 -40.8 35 52 A R T < 5 - 0 0 140 -3,-1.2 38,-1.5 1,-0.3 39,-0.3 0.825 68.2 -65.8 54.3 37.3 37.1 14.8 -38.0 36 53 A N T 3 > - 0 0 23 -2,-1.1 4,-1.3 36,-0.2 3,-1.0 -0.335 49.8 -79.7 -92.8 178.2 36.7 3.8 -35.7 40 57 A K H 3> S+ 0 0 63 1,-0.3 4,-1.4 2,-0.2 5,-0.1 0.820 128.2 51.7 -52.0 -42.6 37.6 0.2 -34.8 41 58 A V H 3> S+ 0 0 21 1,-0.2 4,-3.0 2,-0.2 -1,-0.3 0.833 103.5 60.6 -65.3 -31.9 41.4 0.7 -35.0 42 59 A F H <> S+ 0 0 5 -3,-1.0 4,-2.1 2,-0.2 5,-0.2 0.933 102.0 50.2 -61.7 -46.5 41.2 3.8 -32.7 43 60 A W H X S+ 0 0 12 -4,-1.3 4,-0.9 1,-0.2 -1,-0.2 0.892 116.9 42.3 -61.7 -39.1 39.8 1.7 -29.8 44 61 A R H X S+ 0 0 152 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.904 113.2 50.3 -66.9 -47.3 42.6 -0.8 -30.2 45 62 A E H X S+ 0 0 19 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.777 104.1 58.2 -70.6 -28.8 45.5 1.6 -30.8 46 63 A M H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.2 5,-0.3 0.906 108.5 46.4 -65.9 -42.6 44.6 3.8 -27.8 47 64 A V H X S+ 0 0 35 -4,-0.9 4,-2.1 -5,-0.2 5,-0.3 0.957 114.6 46.7 -63.5 -50.7 45.0 0.7 -25.5 48 65 A E H X S+ 0 0 94 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.917 115.7 47.9 -56.7 -43.6 48.3 -0.3 -27.2 49 66 A C H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.922 113.4 42.6 -64.5 -54.0 49.6 3.3 -27.0 50 67 A F H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.823 110.8 55.2 -71.6 -30.3 48.8 4.1 -23.4 51 68 A N H X S+ 0 0 65 -4,-2.1 4,-1.2 -5,-0.3 -1,-0.2 0.879 110.3 47.8 -65.5 -36.0 50.0 0.8 -22.1 52 69 A K H < S+ 0 0 53 -4,-1.5 4,-0.4 -5,-0.3 3,-0.3 0.913 111.7 49.0 -68.1 -45.1 53.3 1.5 -23.8 53 70 A I H >< S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.898 106.0 58.1 -59.3 -42.1 53.4 5.0 -22.3 54 71 A S H 3< S+ 0 0 30 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.865 112.8 40.1 -52.9 -39.2 52.6 3.5 -18.8 55 72 A R T 3< S+ 0 0 224 -4,-1.2 2,-1.0 -3,-0.3 -1,-0.3 0.356 88.3 109.3 -93.2 1.7 55.8 1.4 -19.2 56 73 A D X - 0 0 47 -3,-1.4 3,-1.1 -4,-0.4 -3,-0.0 -0.710 52.2-164.7 -83.5 103.7 57.9 4.2 -20.8 57 74 A A T 3 S+ 0 0 90 -2,-1.0 -1,-0.2 1,-0.3 -4,-0.0 0.690 85.2 53.0 -62.4 -21.1 60.4 5.1 -18.0 58 75 A D T 3 S+ 0 0 118 2,-0.0 2,-0.4 -34,-0.0 -1,-0.3 0.685 88.9 89.0 -91.0 -22.3 61.4 8.4 -19.8 59 76 A C < + 0 0 2 -3,-1.1 -35,-0.2 -6,-0.2 3,-0.1 -0.656 40.8 166.6 -80.1 131.2 57.8 9.8 -20.2 60 77 A R + 0 0 63 -37,-3.2 2,-0.3 -2,-0.4 -36,-0.2 0.529 65.5 13.3-116.6 -15.6 56.6 11.9 -17.2 61 78 A A E -b 24 0A 0 -38,-1.4 -36,-2.1 57,-0.2 2,-0.4 -0.978 62.2-148.0-159.1 154.8 53.5 13.6 -18.7 62 79 A V E -bc 25 120A 0 57,-2.2 59,-3.0 -2,-0.3 2,-0.4 -0.974 0.6-159.3-130.5 137.6 51.2 13.3 -21.8 63 80 A V E -bc 26 121A 0 -38,-2.4 -36,-3.0 -2,-0.4 2,-0.5 -0.980 9.9-160.8-110.6 134.5 49.2 15.8 -23.8 64 81 A I E +bc 27 122A 0 57,-3.0 59,-2.8 -2,-0.4 2,-0.2 -0.968 22.6 154.5-115.3 124.1 46.3 14.6 -25.9 65 82 A S E -b 28 0A 3 -38,-2.1 -36,-3.1 -2,-0.5 2,-0.4 -0.762 35.3-114.4-133.8-179.1 45.0 16.8 -28.8 66 83 A G E -b 29 0A 0 57,-0.4 2,-0.2 -38,-0.2 -36,-0.2 -0.960 21.3-126.6-124.0 141.9 43.2 16.4 -32.1 67 84 A A S > S+ 0 0 7 -38,-2.7 3,-0.5 -2,-0.4 -36,-0.2 -0.562 70.7 5.0 -77.6 148.3 44.4 17.0 -35.7 68 85 A G T 3 S- 0 0 36 -2,-0.2 -2,-0.1 1,-0.2 -35,-0.1 -0.487 118.4 -18.7 86.7-149.3 42.5 19.2 -38.0 69 86 A K T 3 S+ 0 0 190 -37,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.669 121.0 18.8 -74.9 -23.8 39.4 21.3 -37.3 70 87 A M < - 0 0 16 -3,-0.5 56,-0.3 56,-0.2 3,-0.2 -0.982 68.3-117.4-150.7 158.9 38.1 19.7 -34.1 71 88 A F S S- 0 0 0 54,-2.2 2,-0.3 56,-0.5 57,-0.2 0.983 90.4 -33.4 -59.8 -58.9 39.1 17.4 -31.2 72 89 A T B -g 128 0C 0 55,-2.5 57,-2.0 53,-0.2 -1,-0.2 -0.929 29.6-149.9-168.3 144.6 36.6 14.7 -32.2 73 90 A A - 0 0 26 -38,-1.5 2,-0.3 1,-0.3 -36,-0.1 0.493 59.1-128.5 -84.8 -10.6 33.2 14.0 -33.8 74 91 A G + 0 0 1 -38,-0.3 -36,-3.0 -39,-0.3 -1,-0.3 -0.652 61.4 14.8 100.4-151.4 33.0 10.9 -31.6 75 92 A I B S-f 38 0B 67 -2,-0.3 2,-0.9 -38,-0.2 -36,-0.2 -0.340 72.9-118.5 -64.3 136.8 32.2 7.3 -32.5 76 93 A D > - 0 0 20 -38,-2.0 4,-1.9 1,-0.2 3,-0.4 -0.686 25.2-155.9 -70.2 102.8 32.3 6.4 -36.2 77 94 A L H > S+ 0 0 101 -2,-0.9 4,-1.3 1,-0.2 -1,-0.2 0.722 86.6 64.6 -63.7 -22.0 28.7 5.3 -36.6 78 95 A M H > S+ 0 0 150 2,-0.2 4,-1.4 1,-0.2 3,-0.3 0.969 109.9 37.4 -57.3 -55.8 29.5 3.1 -39.6 79 96 A D H > S+ 0 0 47 -3,-0.4 4,-1.3 1,-0.2 -2,-0.2 0.818 112.5 57.2 -70.0 -35.0 31.6 0.8 -37.4 80 97 A M H X S+ 0 0 27 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.794 103.8 56.0 -64.5 -30.1 29.3 1.1 -34.4 81 98 A A H X>S+ 0 0 46 -4,-1.3 4,-4.2 -3,-0.3 5,-0.8 0.920 99.4 58.5 -66.4 -46.3 26.5 -0.3 -36.7 82 99 A S H X5S+ 0 0 49 -4,-1.4 4,-0.9 1,-0.2 -2,-0.2 0.896 111.8 41.9 -47.6 -46.6 28.5 -3.4 -37.5 83 100 A D H <5S+ 0 0 20 -4,-1.3 -1,-0.2 2,-0.1 -2,-0.2 0.860 127.5 29.6 -70.4 -40.0 28.6 -4.3 -33.8 84 101 A I H <5S+ 0 0 48 -4,-1.7 -2,-0.2 -5,-0.1 -3,-0.2 0.777 122.1 46.5 -95.5 -32.6 25.0 -3.4 -33.0 85 102 A L H <5S+ 0 0 76 -4,-4.2 -3,-0.2 1,-0.3 -2,-0.1 0.785 124.8 33.4 -81.8 -30.5 23.2 -4.0 -36.3 86 103 A Q S < S- 0 0 75 1,-0.0 4,-2.3 4,-0.0 5,-0.1 -0.065 92.3 -86.8 -87.1-172.9 18.7 -15.2 -28.6 92 109 A V H > S+ 0 0 92 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.871 124.1 52.1 -63.1 -42.2 18.6 -12.0 -26.5 93 110 A A H > S+ 0 0 54 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.917 111.2 46.9 -61.9 -44.1 20.6 -13.4 -23.6 94 111 A R H > S+ 0 0 148 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.899 111.7 50.3 -70.9 -37.3 23.4 -14.5 -25.9 95 112 A I H X S+ 0 0 26 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.887 107.6 55.9 -60.5 -43.0 23.4 -11.2 -27.7 96 113 A S H X S+ 0 0 13 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.922 105.5 50.1 -53.6 -50.6 23.6 -9.5 -24.2 97 114 A W H X S+ 0 0 198 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.885 112.1 49.5 -57.7 -39.6 26.8 -11.4 -23.3 98 115 A Y H X S+ 0 0 61 -4,-1.5 4,-1.6 -10,-0.3 -1,-0.2 0.906 112.1 45.9 -67.3 -44.1 28.3 -10.4 -26.7 99 116 A L H X S+ 0 0 9 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.815 107.7 58.3 -69.3 -32.7 27.4 -6.7 -26.2 100 117 A R H X S+ 0 0 54 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.905 105.8 49.2 -64.1 -41.3 28.7 -6.7 -22.7 101 118 A D H X S+ 0 0 86 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.900 111.5 48.9 -62.4 -45.2 32.1 -7.8 -23.9 102 119 A I H X S+ 0 0 9 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.923 111.6 48.9 -61.3 -48.1 32.2 -5.1 -26.6 103 120 A I H X S+ 0 0 4 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.933 112.3 49.3 -56.9 -48.3 31.2 -2.3 -24.0 104 121 A T H X S+ 0 0 51 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.907 111.0 49.0 -58.4 -46.4 33.9 -3.5 -21.6 105 122 A R H X S+ 0 0 121 -4,-2.3 4,-0.8 1,-0.2 3,-0.2 0.902 111.2 49.2 -63.3 -42.0 36.6 -3.6 -24.3 106 123 A Y H >< S+ 0 0 28 -4,-2.5 3,-0.5 1,-0.2 4,-0.5 0.852 105.0 58.8 -64.2 -35.5 35.6 -0.1 -25.5 107 124 A Q H >X S+ 0 0 6 -4,-2.2 4,-2.2 1,-0.2 3,-1.1 0.845 96.5 64.1 -57.2 -34.9 35.8 1.1 -21.8 108 125 A E H 3X S+ 0 0 49 -4,-1.3 4,-2.0 1,-0.2 -1,-0.2 0.841 85.6 72.3 -61.6 -33.3 39.4 -0.0 -21.8 109 126 A T H << S+ 0 0 0 -4,-0.8 -1,-0.2 -3,-0.5 -2,-0.2 0.837 113.6 25.6 -47.5 -37.1 40.3 2.6 -24.5 110 127 A F H X> S+ 0 0 0 -3,-1.1 4,-1.2 -4,-0.5 3,-1.2 0.708 110.5 69.2-104.1 -26.0 39.9 5.3 -21.8 111 128 A N H 3X S+ 0 0 20 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.843 93.6 62.9 -56.6 -34.0 40.7 3.2 -18.7 112 129 A V H 3X S+ 0 0 0 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.736 97.9 54.8 -65.5 -24.2 44.3 3.0 -19.9 113 130 A I H <4 S+ 0 0 0 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.917 111.9 43.4 -71.7 -46.5 44.6 6.8 -19.6 114 131 A E H < S+ 0 0 31 -4,-1.2 -2,-0.2 1,-0.2 -1,-0.2 0.864 112.8 51.6 -64.5 -41.2 43.6 6.6 -16.0 115 132 A R H < S+ 0 0 131 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.731 87.2 95.4 -70.4 -26.0 45.8 3.6 -15.3 116 133 A C S < S- 0 0 0 -4,-1.1 4,-0.1 -5,-0.2 -65,-0.1 -0.553 72.4-148.6 -62.5 121.2 48.8 5.3 -16.8 117 134 A P S S+ 0 0 31 0, 0.0 116,-0.3 0, 0.0 117,-0.2 0.599 71.6 92.6 -80.2 -2.1 50.5 6.8 -13.7 118 135 A K S S- 0 0 5 -5,-0.1 -57,-0.2 1,-0.1 -2,-0.1 -0.722 91.8-102.4 -83.2 133.1 51.8 9.8 -15.8 119 136 A P - 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0 0 57 -6,-0.4 -35,-0.6 -5,-0.3 2,-0.4 -0.352 43.1-104.0 -76.2 160.4 23.2 19.9 -25.6 188 205 A K E -I 151 0C 103 -37,-0.1 2,-0.6 -3,-0.1 -37,-0.2 -0.675 25.3-153.4 -85.0 134.0 26.5 21.6 -26.5 189 206 A M E -I 150 0C 0 -39,-2.9 -39,-2.1 -2,-0.4 -1,-0.0 -0.938 17.4-145.0-108.5 115.5 28.4 23.3 -23.7 190 207 A M E > -I 149 0C 107 -2,-0.6 4,-2.2 -41,-0.2 3,-0.3 -0.148 27.9 -94.2 -76.6 172.0 30.7 26.0 -25.0 191 208 A A H > S+ 0 0 0 -43,-1.1 4,-1.9 -45,-0.5 5,-0.2 0.861 119.5 52.8 -59.1 -41.9 34.1 27.1 -23.7 192 209 A D H > S+ 0 0 102 -46,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.908 113.4 42.5 -66.7 -39.6 33.0 29.8 -21.3 193 210 A E H > S+ 0 0 67 -3,-0.3 4,-2.8 2,-0.2 6,-0.3 0.837 109.9 58.7 -68.3 -35.5 30.5 27.6 -19.5 194 211 A A H <>S+ 0 0 0 -4,-2.2 5,-1.6 1,-0.2 6,-1.6 0.888 110.7 43.1 -63.4 -34.1 33.0 24.7 -19.5 195 212 A L H ><5S+ 0 0 69 -4,-1.9 3,-0.7 -5,-0.2 -2,-0.2 0.918 112.9 50.6 -75.2 -42.4 35.4 27.0 -17.6 196 213 A G H 3<5S+ 0 0 70 -4,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.900 112.9 47.1 -63.7 -39.7 32.7 28.4 -15.2 197 214 A S T 3<5S- 0 0 24 -4,-2.8 -23,-0.6 -5,-0.1 -22,-0.4 0.601 113.9-119.8 -75.4 -15.6 31.6 24.8 -14.4 198 215 A G T < 5S+ 0 0 3 -3,-0.7 247,-0.5 -4,-0.5 248,-0.3 0.559 78.2 124.6 83.8 13.0 35.2 23.7 -13.9 199 216 A L S S- 0 0 67 -62,-0.1 4,-2.9 -60,-0.1 5,-0.2 -0.966 75.0-101.6-152.8 166.3 43.3 29.6 -30.1 207 224 A K H > S+ 0 0 49 -2,-0.3 4,-2.7 1,-0.2 5,-0.1 0.822 118.2 51.5 -57.2 -40.3 44.5 26.0 -30.6 208 225 A E H > S+ 0 0 125 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.940 112.8 43.8 -66.6 -46.8 48.1 27.1 -31.0 209 226 A V H > S+ 0 0 63 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.916 116.4 49.3 -62.6 -44.4 48.2 29.1 -27.8 210 227 A M H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.953 110.4 49.4 -56.5 -52.6 46.3 26.3 -26.0 211 228 A L H X S+ 0 0 34 -4,-2.7 4,-2.1 1,-0.2 5,-0.2 0.907 110.1 50.3 -60.8 -44.2 48.6 23.6 -27.3 212 229 A D H X S+ 0 0 108 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.868 111.2 49.7 -57.8 -41.2 51.8 25.6 -26.2 213 230 A A H X S+ 0 0 20 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.888 109.3 51.0 -65.6 -41.8 50.3 26.1 -22.7 214 231 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.890 111.9 47.2 -62.3 -42.1 49.4 22.3 -22.4 215 232 A L H X S+ 0 0 30 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.852 111.7 51.5 -64.9 -40.3 53.1 21.3 -23.4 216 233 A A H X S+ 0 0 58 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.857 109.8 48.4 -68.7 -35.7 54.4 23.9 -20.9 217 234 A L H X S+ 0 0 14 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.949 111.5 50.5 -64.6 -46.9 52.3 22.5 -18.2 218 235 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.880 110.8 49.7 -58.0 -40.9 53.5 19.0 -19.1 219 236 A A H X S+ 0 0 18 -4,-2.2 4,-0.8 2,-0.2 -1,-0.2 0.849 109.0 51.6 -65.5 -35.6 57.1 20.3 -19.0 220 237 A E H >< S+ 0 0 83 -4,-1.9 3,-0.7 2,-0.2 4,-0.5 0.929 112.1 45.6 -67.0 -44.3 56.5 21.8 -15.5 221 238 A I H >< S+ 0 0 1 -4,-2.6 3,-1.3 1,-0.2 -2,-0.2 0.903 109.2 57.1 -62.0 -41.7 55.1 18.5 -14.2 222 239 A S H 3< S+ 0 0 6 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.673 96.5 65.0 -64.8 -18.1 58.1 16.7 -15.9 223 240 A S T << S+ 0 0 77 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.694 91.9 78.5 -76.6 -20.2 60.5 18.9 -13.9 224 241 A K S < S- 0 0 19 -3,-1.3 200,-0.1 -4,-0.5 199,-0.1 -0.409 103.8 -74.3 -86.4 162.0 59.3 17.3 -10.6 225 242 A S > - 0 0 14 198,-0.6 4,-2.3 1,-0.1 5,-0.2 -0.363 37.3-143.8 -50.0 126.5 60.4 14.0 -9.1 226 243 A P H > S+ 0 0 32 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.830 100.8 56.8 -66.4 -34.6 58.6 11.3 -11.2 227 244 A V H > S+ 0 0 44 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.946 111.6 42.3 -54.7 -51.8 58.1 9.2 -8.0 228 245 A A H > S+ 0 0 1 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.909 117.8 44.6 -65.2 -44.8 56.3 12.1 -6.3 229 246 A V H X S+ 0 0 5 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.952 116.9 44.7 -67.8 -47.3 54.2 13.0 -9.4 230 247 A Q H X S+ 0 0 43 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.914 113.5 50.8 -65.0 -38.9 53.2 9.4 -10.2 231 248 A S H X S+ 0 0 4 -4,-2.5 4,-2.0 -5,-0.3 -1,-0.2 0.831 107.9 55.1 -63.5 -33.5 52.5 8.6 -6.6 232 249 A T H X S+ 0 0 2 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.918 108.8 45.7 -66.9 -43.7 50.3 11.8 -6.5 233 250 A K H X S+ 0 0 1 -4,-2.1 4,-2.6 -116,-0.3 5,-0.3 0.951 111.9 51.4 -65.1 -49.0 48.2 10.5 -9.5 234 251 A V H X S+ 0 0 35 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.918 115.3 43.2 -51.8 -47.4 47.8 7.0 -8.0 235 252 A N H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.823 110.4 53.5 -75.0 -34.4 46.7 8.5 -4.7 236 253 A L H X S+ 0 0 11 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.899 111.9 46.6 -61.0 -42.5 44.4 11.1 -6.1 237 254 A L H X S+ 0 0 35 -4,-2.6 4,-1.1 -5,-0.2 -2,-0.2 0.910 112.3 49.8 -67.4 -38.3 42.6 8.4 -8.1 238 255 A Y H >X S+ 0 0 50 -4,-1.9 4,-0.6 -5,-0.3 3,-0.6 0.930 109.5 52.5 -67.6 -39.3 42.4 6.2 -5.1 239 256 A S H >< S+ 0 0 1 -4,-2.3 3,-0.7 1,-0.2 -1,-0.2 0.863 102.0 59.7 -65.1 -34.5 40.9 9.1 -3.0 240 257 A R H 3< S+ 0 0 55 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.873 114.2 36.1 -56.6 -39.5 38.2 9.7 -5.6 241 258 A D H << S+ 0 0 41 -4,-1.1 2,-0.3 -3,-0.6 -1,-0.2 0.390 114.7 53.9-101.4 1.0 36.9 6.2 -5.1 242 259 A H S << S- 0 0 64 -3,-0.7 268,-0.1 -4,-0.6 530,-0.0 -0.884 86.0 -90.5-136.5 162.0 37.4 5.5 -1.4 243 260 A S > - 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