==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 04-MAY-11 3RUA . COMPND 2 MOLECULE: WBGU; . SOURCE 2 ORGANISM_SCIENTIFIC: PLESIOMONAS SHIGELLOIDES; . AUTHOR V.S.BHATT,W.GUAN,P.G.WANG . 1344 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53193.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 995 74.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 178 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 1.2 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 . 0 0.0 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 . 118 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 118 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 486 36.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 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 4 0 4 6 6 1 3 4 14 5 0 1 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 4 4 8 16 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 7 5 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 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 Y 0 0 136 0, 0.0 2,-1.2 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 126.9 33.0 -45.5 22.3 2 2 A M > + 0 0 45 1,-0.2 4,-2.7 2,-0.1 5,-0.2 -0.581 360.0 172.1 -96.7 73.4 33.1 -43.4 19.3 3 3 A S H > + 0 0 7 -2,-1.2 4,-1.7 1,-0.2 -1,-0.2 0.805 68.9 39.8 -50.1 -59.6 36.0 -45.4 17.9 4 4 A R H > S+ 0 0 30 310,-0.4 4,-2.6 382,-0.2 -1,-0.2 0.872 114.9 54.0 -64.8 -38.2 36.5 -44.1 14.4 5 5 A Y H > S+ 0 0 21 309,-0.3 4,-2.7 1,-0.2 -2,-0.2 0.933 107.4 51.2 -67.9 -43.5 35.8 -40.5 15.5 6 6 A E H X S+ 0 0 41 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.920 110.9 48.8 -53.3 -46.4 38.5 -40.7 18.1 7 7 A E H X S+ 0 0 13 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.930 112.1 47.3 -64.7 -45.4 41.0 -42.0 15.5 8 8 A I H X S+ 0 0 12 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.908 110.6 52.2 -64.2 -44.0 40.1 -39.2 13.0 9 9 A T H X S+ 0 0 12 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.888 106.6 54.6 -62.7 -36.0 40.4 -36.5 15.7 10 10 A Q H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.885 105.3 52.6 -63.0 -42.0 43.9 -37.9 16.6 11 11 A Q H X S+ 0 0 27 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.923 109.0 51.4 -52.3 -45.4 44.9 -37.5 13.0 12 12 A L H < S+ 0 0 4 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.900 107.2 50.2 -64.9 -45.1 43.8 -33.8 13.1 13 13 A I H < S+ 0 0 34 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.913 115.1 44.3 -62.4 -41.9 45.7 -32.9 16.2 14 14 A F H < S+ 0 0 67 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.891 130.2 24.6 -67.5 -39.2 48.9 -34.4 14.8 15 15 A S S < S- 0 0 42 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.1 -0.720 89.2-158.0-127.3 80.7 48.5 -32.8 11.4 16 16 A P - 0 0 62 0, 0.0 2,-0.2 0, 0.0 25,-0.1 -0.243 8.4-163.7 -70.7 152.4 46.3 -29.8 11.8 17 17 A K - 0 0 55 25,-0.1 25,-2.4 -5,-0.0 2,-0.5 -0.705 24.9-102.2-122.2 174.9 44.3 -28.3 9.0 18 18 A T E -a 42 0A 33 -2,-0.2 75,-2.7 73,-0.2 76,-1.9 -0.892 39.1-168.0-103.7 123.5 42.5 -25.1 8.1 19 19 A W E -ab 43 94A 0 23,-2.7 25,-3.5 -2,-0.5 2,-0.5 -0.908 13.9-150.1-112.1 141.4 38.7 -25.3 8.4 20 20 A L E -ab 44 95A 0 74,-2.6 76,-3.2 -2,-0.4 2,-0.6 -0.953 13.2-172.8-104.8 128.1 36.0 -22.9 7.3 21 21 A I E > -ab 45 96A 0 23,-2.7 25,-2.2 -2,-0.5 3,-0.7 -0.947 4.1-165.4-117.1 115.1 32.8 -22.8 9.3 22 22 A T E 3 S+ab 46 97A 0 74,-1.8 76,-1.2 -2,-0.6 25,-0.2 -0.697 81.3 30.6 -91.8 148.4 30.0 -20.8 8.0 23 23 A G T > S+ 0 0 9 23,-2.0 3,-2.1 -2,-0.3 6,-0.6 0.722 78.6 152.9 74.5 23.5 27.2 -20.1 10.5 24 24 A V T < + 0 0 0 22,-1.0 9,-0.2 -3,-0.7 23,-0.1 0.680 63.8 55.5 -60.5 -24.1 30.0 -20.1 13.2 25 25 A A T 3 S+ 0 0 0 21,-0.2 28,-2.1 4,-0.1 -1,-0.3 0.403 98.8 84.6 -90.9 2.2 28.1 -17.8 15.6 26 26 A G S <> S- 0 0 13 -3,-2.1 4,-1.9 26,-0.2 5,-0.3 -0.151 97.0 -85.1 -94.0-171.7 25.1 -20.0 15.6 27 27 A F H > S+ 0 0 29 2,-0.2 4,-1.4 3,-0.1 5,-0.1 0.986 124.1 26.5 -59.3 -64.8 24.1 -23.1 17.5 28 28 A I H > S+ 0 0 23 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.942 121.8 54.5 -68.1 -44.7 25.7 -25.9 15.5 29 29 A G H > S+ 0 0 2 -6,-0.6 4,-2.5 1,-0.2 -5,-0.2 0.879 109.3 46.7 -55.2 -44.5 28.5 -23.6 14.1 30 30 A S H X S+ 0 0 0 -4,-1.9 4,-2.2 -7,-0.3 -1,-0.2 0.849 111.0 52.1 -76.2 -28.1 29.7 -22.5 17.5 31 31 A N H X S+ 0 0 1 -4,-1.4 4,-1.9 -5,-0.3 -1,-0.2 0.904 111.3 48.1 -67.1 -39.5 29.6 -26.1 18.8 32 32 A L H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.902 110.7 52.1 -61.9 -41.5 31.8 -27.1 15.8 33 33 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.3 0.917 107.1 51.7 -63.8 -48.8 34.1 -24.2 16.5 34 34 A E H X S+ 0 0 17 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.929 113.7 43.0 -53.9 -50.5 34.6 -25.2 20.1 35 35 A K H X S+ 0 0 71 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.937 113.6 50.7 -67.3 -42.0 35.5 -28.8 19.2 36 36 A L H <>S+ 0 0 0 -4,-2.8 5,-2.5 2,-0.2 3,-0.4 0.909 111.4 48.4 -62.7 -42.2 37.8 -27.9 16.3 37 37 A L H ><5S+ 0 0 0 -4,-2.4 3,-1.9 1,-0.2 -1,-0.2 0.899 107.1 55.6 -63.2 -41.3 39.8 -25.3 18.5 38 38 A K H 3<5S+ 0 0 88 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.798 105.0 53.3 -61.4 -23.2 40.1 -27.9 21.2 39 39 A L T 3<5S- 0 0 8 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.170 121.4-112.6 -88.2 11.6 41.8 -30.1 18.5 40 40 A N T < 5 + 0 0 50 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.796 62.6 159.2 59.1 32.3 44.2 -27.2 17.8 41 41 A Q < - 0 0 0 -5,-2.5 2,-0.5 -25,-0.1 -23,-0.2 -0.388 47.3-116.8 -75.4 160.7 42.7 -26.6 14.3 42 42 A V E -a 18 0A 51 -25,-2.4 -23,-2.7 -2,-0.1 2,-0.5 -0.857 40.3-162.9 -89.9 128.2 43.1 -23.4 12.4 43 43 A V E -ac 19 72A 0 28,-2.8 30,-2.8 -2,-0.5 2,-0.5 -0.969 20.7-166.6-125.8 130.8 39.6 -22.1 12.0 44 44 A I E -ac 20 73A 25 -25,-3.5 -23,-2.7 -2,-0.5 2,-0.4 -0.944 19.6-164.2-104.5 119.1 38.1 -19.4 9.7 45 45 A G E -ac 21 74A 0 28,-2.8 30,-3.3 -2,-0.5 2,-0.4 -0.891 10.5-172.6-109.1 142.9 34.7 -18.4 10.7 46 46 A L E +ac 22 75A 1 -25,-2.2 -23,-2.0 -2,-0.4 -22,-1.0 -0.989 19.3 144.9-128.4 129.2 32.0 -16.5 8.7 47 47 A D E - c 0 76A 11 28,-1.6 30,-1.5 -2,-0.4 31,-0.1 -0.992 37.9-155.1-155.5 154.8 28.7 -15.2 10.1 48 48 A N - 0 0 46 -2,-0.3 30,-0.1 28,-0.2 28,-0.1 0.337 43.7-122.2-107.1 4.1 26.4 -12.3 9.6 49 49 A F + 0 0 52 28,-0.1 5,-0.1 4,-0.1 -2,-0.0 0.851 67.5 136.7 55.1 36.8 24.8 -12.4 13.1 50 50 A S S S- 0 0 65 3,-0.1 51,-0.1 1,-0.0 -3,-0.0 0.963 95.1 -10.0 -67.4 -80.4 21.3 -12.8 11.6 51 51 A T S S+ 0 0 61 49,-0.2 2,-0.1 2,-0.0 151,-0.1 0.544 129.2 89.8 -90.9 -11.5 20.1 -15.6 13.9 52 52 A G - 0 0 5 -26,-0.1 2,-0.4 3,-0.0 -26,-0.2 -0.398 66.6-140.1 -83.2 166.6 23.6 -16.0 15.3 53 53 A H >> - 0 0 48 -28,-2.1 3,-1.1 1,-0.1 4,-0.9 -0.987 21.9-141.7-136.7 133.0 25.2 -14.2 18.3 54 54 A Q H >> S+ 0 0 92 -2,-0.4 4,-2.6 1,-0.2 3,-0.6 0.839 105.1 67.7 -48.8 -42.7 28.5 -12.7 19.3 55 55 A Y H 3> S+ 0 0 86 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.805 94.9 56.1 -55.4 -28.5 27.8 -14.1 22.8 56 56 A N H <> S+ 0 0 4 -3,-1.1 4,-1.9 -31,-0.3 -1,-0.2 0.894 109.0 45.6 -67.6 -39.8 28.2 -17.6 21.3 57 57 A L H X S+ 0 0 0 -4,-1.9 3,-1.3 1,-0.2 4,-0.8 0.903 104.6 61.0 -63.7 -36.6 33.6 -20.4 23.0 61 61 A K H >< S+ 0 0 95 -4,-2.3 3,-0.6 1,-0.3 -1,-0.2 0.867 103.7 48.7 -49.3 -44.7 36.6 -18.0 23.8 62 62 A T H 3< S+ 0 0 107 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 0.588 107.9 56.1 -76.0 -12.4 36.3 -18.8 27.5 63 63 A L H << S+ 0 0 65 -3,-1.3 2,-0.3 -4,-0.6 -1,-0.2 0.558 103.4 56.8 -96.4 -12.2 36.1 -22.6 26.9 64 64 A V S << S- 0 0 19 -4,-0.8 -26,-0.1 -3,-0.6 -30,-0.0 -0.776 89.1 -95.5-115.0 163.8 39.4 -22.9 24.9 65 65 A S > - 0 0 43 -2,-0.3 4,-2.8 -28,-0.1 5,-0.2 -0.241 37.5-108.5 -70.4 167.4 43.1 -22.1 25.6 66 66 A T H > S+ 0 0 108 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.904 121.3 49.1 -59.8 -46.0 44.7 -18.8 24.5 67 67 A E H 4 S+ 0 0 110 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.911 111.9 49.7 -61.9 -43.2 46.8 -20.5 21.8 68 68 A Q H >4 S+ 0 0 31 1,-0.2 3,-1.6 2,-0.2 -2,-0.2 0.958 112.0 47.4 -59.7 -47.3 43.7 -22.3 20.6 69 69 A W H >< S+ 0 0 69 -4,-2.8 3,-2.1 1,-0.3 -2,-0.2 0.871 101.8 65.7 -62.6 -34.8 41.7 -19.1 20.5 70 70 A S T 3< S+ 0 0 90 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.659 95.6 58.5 -65.4 -13.8 44.6 -17.4 18.6 71 71 A R T < S+ 0 0 69 -3,-1.6 -28,-2.8 -4,-0.5 2,-0.6 0.311 85.5 94.8 -96.7 7.8 44.0 -19.8 15.6 72 72 A F E < -c 43 0A 22 -3,-2.1 2,-0.5 -30,-0.2 -28,-0.2 -0.915 53.1-173.7 -99.5 122.0 40.4 -18.6 15.2 73 73 A C E -c 44 0A 63 -30,-2.8 -28,-2.8 -2,-0.6 2,-0.5 -0.982 11.7-157.0-116.3 116.3 40.0 -15.8 12.6 74 74 A F E -c 45 0A 61 -2,-0.5 2,-0.6 -30,-0.2 -28,-0.2 -0.811 7.3-168.3 -98.4 129.8 36.4 -14.5 12.6 75 75 A I E -c 46 0A 55 -30,-3.3 -28,-1.6 -2,-0.5 2,-0.7 -0.949 12.7-147.8-120.4 118.3 35.1 -12.8 9.6 76 76 A E E +c 47 0A 130 -2,-0.6 2,-0.3 -30,-0.2 -28,-0.2 -0.755 51.7 104.6 -79.7 116.9 31.8 -10.9 9.8 77 77 A G - 0 0 18 -30,-1.5 2,-0.4 -2,-0.7 -28,-0.1 -0.978 62.1 -89.9-177.1-176.0 30.1 -11.2 6.4 78 78 A D > - 0 0 37 -2,-0.3 3,-1.6 1,-0.1 7,-0.2 -0.910 12.2-144.1-122.5 134.1 27.4 -12.7 4.3 79 79 A I T 3 S+ 0 0 11 -2,-0.4 45,-0.1 1,-0.3 46,-0.1 0.598 97.6 73.5 -68.2 -15.5 27.3 -15.8 2.2 80 80 A R T 3 S+ 0 0 99 1,-0.1 2,-0.7 44,-0.1 -1,-0.3 0.660 83.3 78.1 -69.2 -17.3 25.1 -14.0 -0.3 81 81 A D <> - 0 0 75 -3,-1.6 4,-2.0 1,-0.2 -1,-0.1 -0.842 69.1-160.6 -95.8 111.6 28.1 -12.0 -1.4 82 82 A L H > S+ 0 0 63 -2,-0.7 4,-2.4 1,-0.2 5,-0.2 0.925 89.2 57.1 -63.0 -43.8 30.3 -14.2 -3.7 83 83 A T H > S+ 0 0 84 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.919 106.5 49.6 -49.8 -50.3 33.5 -12.0 -3.2 84 84 A T H > S+ 0 0 33 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.913 109.4 52.8 -51.9 -49.1 33.2 -12.6 0.6 85 85 A C H X S+ 0 0 0 -4,-2.0 4,-0.9 -7,-0.2 -2,-0.2 0.899 110.8 46.2 -56.2 -44.5 32.9 -16.4 0.0 86 86 A E H X S+ 0 0 78 -4,-2.4 4,-0.6 2,-0.2 3,-0.4 0.896 110.5 54.2 -65.8 -40.5 36.0 -16.5 -2.2 87 87 A Q H >< S+ 0 0 96 -4,-2.5 3,-0.9 -5,-0.2 -2,-0.2 0.922 110.9 43.8 -60.1 -48.4 38.0 -14.4 0.3 88 88 A V H 3< S+ 0 0 5 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.643 104.9 64.7 -73.8 -14.4 37.3 -16.7 3.2 89 89 A M H >< S+ 0 0 1 -4,-0.9 3,-2.3 -3,-0.4 -1,-0.2 0.631 72.5 122.0 -80.3 -14.1 38.0 -19.8 1.2 90 90 A K T << S- 0 0 142 -3,-0.9 39,-0.0 -4,-0.6 -3,-0.0 -0.279 87.6 -5.4 -62.5 126.7 41.6 -18.9 0.7 91 91 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 41,-0.1 -1,-0.3 0.623 95.6 149.3 67.2 15.0 43.9 -21.7 2.0 92 92 A V < - 0 0 7 -3,-2.3 -1,-0.2 1,-0.1 -73,-0.2 -0.608 28.2-177.8 -82.7 140.4 41.0 -23.6 3.5 93 93 A D S S+ 0 0 35 -75,-2.7 42,-1.8 1,-0.3 43,-1.4 0.826 70.4 29.0 -96.5 -45.0 41.2 -27.5 3.7 94 94 A H E -bd 19 136A 9 -76,-1.9 -74,-2.6 41,-0.2 2,-0.5 -0.982 66.5-154.4-129.5 124.6 37.8 -28.5 5.0 95 95 A V E -bd 20 137A 0 41,-2.2 43,-2.2 -2,-0.4 2,-0.6 -0.895 9.3-176.7-103.7 129.4 34.5 -26.7 4.6 96 96 A L E -bd 21 138A 0 -76,-3.2 -74,-1.8 -2,-0.5 2,-0.9 -0.909 14.4-163.7-118.6 101.7 31.7 -27.1 7.2 97 97 A H E +bd 22 139A 2 41,-2.8 43,-2.2 -2,-0.6 -74,-0.1 -0.754 33.0 141.5 -96.7 105.4 28.8 -25.1 5.8 98 98 A Q + 0 0 22 -76,-1.2 -75,-0.2 -2,-0.9 -1,-0.2 0.496 30.6 120.0-114.2 -14.2 26.1 -24.4 8.4 99 99 A A + 0 0 15 -53,-0.1 2,-0.3 22,-0.1 -76,-0.1 -0.379 38.0 113.4 -63.3 129.7 25.1 -20.8 7.5 100 100 A A - 0 0 26 -2,-0.2 2,-0.8 21,-0.0 -49,-0.2 -0.949 69.4-103.8-172.9 165.8 21.3 -20.6 6.7 101 101 A L - 0 0 20 -2,-0.3 17,-0.1 13,-0.2 -2,-0.0 -0.917 51.1-165.4 -99.8 106.8 18.1 -19.2 7.8 102 102 A G + 0 0 26 -2,-0.8 4,-0.1 4,-0.0 16,-0.0 0.077 35.1 85.5 -77.0-170.1 16.3 -22.2 9.2 103 103 A S > - 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0 0 39 -7,-0.5 4,-2.1 1,-0.1 5,-0.2 -0.291 31.0-106.2 -70.3 154.9 53.8 -46.0 7.8 548 210 B V H > S+ 0 0 38 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.831 111.1 51.7 -58.8 -38.7 56.6 -45.1 5.5 549 211 B I H > S+ 0 0 4 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.953 116.4 36.8 -69.9 -49.3 56.3 -47.9 2.9 550 212 B P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.852 116.5 55.3 -71.7 -26.7 52.6 -47.6 2.1 551 213 B K H X S+ 0 0 71 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.952 113.9 39.7 -68.4 -43.6 52.8 -43.8 2.4 552 214 B W H X S+ 0 0 11 -4,-2.3 4,-3.1 -5,-0.2 5,-0.3 0.890 113.1 54.5 -71.0 -39.7 55.7 -43.6 -0.2 553 215 B T H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.959 111.4 45.9 -58.9 -48.3 54.1 -46.2 -2.4 554 216 B A H X S+ 0 0 5 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.941 113.0 50.9 -55.0 -53.3 50.9 -44.1 -2.5 555 217 B A H X>S+ 0 0 14 -4,-2.4 5,-3.3 1,-0.2 4,-1.6 0.919 110.1 47.0 -55.4 -50.4 52.8 -41.0 -3.2 556 218 B M H <5S+ 0 0 43 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.877 111.6 52.0 -62.7 -36.7 54.9 -42.4 -6.1 557 219 B L H <5S+ 0 0 41 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.864 112.8 44.9 -67.2 -35.2 51.7 -43.8 -7.6 558 220 B K H <5S- 0 0 121 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.725 112.0-123.5 -68.9 -24.6 50.2 -40.3 -7.3 559 221 B G T <5 + 0 0 66 -4,-1.6 -3,-0.2 1,-0.2 2,-0.1 0.761 64.5 151.3 75.4 27.2 53.4 -38.9 -8.7 560 222 B D < - 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0 0 146 -2,-0.2 3,-0.1 -66,-0.2 -1,-0.1 -0.227 64.8 -99.0 -64.0 139.1 -8.5 -78.5 43.2 1308 298 D F - 0 0 74 -67,-0.2 -66,-0.2 1,-0.1 2,-0.1 -0.203 47.6-100.7 -41.9 138.3 -7.2 -75.3 45.0 1309 299 D R > - 0 0 127 -68,-0.7 3,-0.9 -3,-0.1 -1,-0.1 -0.543 50.0-104.9 -63.2 139.5 -4.3 -76.2 47.1 1310 300 D S T 3 S+ 0 0 109 1,-0.2 -1,-0.1 -2,-0.1 -3,-0.0 -0.452 99.9 9.3 -68.9 143.3 -5.9 -76.5 50.6 1311 301 D G T 3 S+ 0 0 86 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.830 93.0 156.5 54.8 37.1 -5.2 -73.5 52.9 1312 302 D D < - 0 0 41 -3,-0.9 2,-0.2 1,-0.0 -1,-0.2 -0.716 47.2-114.3 -90.8 139.3 -3.6 -71.5 50.1 1313 303 D V - 0 0 62 -2,-0.3 3,-0.1 1,-0.1 -151,-0.0 -0.572 22.1-150.1 -72.7 142.3 -3.4 -67.6 50.1 1314 304 D R S S+ 0 0 94 1,-0.3 -67,-1.9 -2,-0.2 2,-0.3 0.932 72.0 9.2 -82.8 -52.5 -5.6 -66.2 47.4 1315 305 D H B -s 1247 0T 75 -69,-0.2 2,-0.3 2,-0.0 -1,-0.3 -0.980 61.9-177.7-133.7 140.5 -3.8 -62.9 46.5 1316 306 D S + 0 0 6 -69,-0.6 2,-0.3 -2,-0.3 -150,-0.1 -0.987 14.0 151.7-143.9 132.0 -0.4 -61.7 47.6 1317 307 D Q - 0 0 28 -2,-0.3 -149,-3.0 -69,-0.1 2,-0.3 -0.907 30.8-137.4-161.2 135.7 1.2 -58.3 46.7 1318 308 D A B -o 1168 0Q 2 -2,-0.3 2,-0.6 -37,-0.3 -149,-0.2 -0.764 8.1-138.5 -99.8 143.8 3.7 -56.2 48.7 1319 309 D D - 0 0 47 -151,-2.6 -43,-0.3 -2,-0.3 -149,-0.3 -0.931 22.7-176.4 -89.1 122.5 3.8 -52.5 49.3 1320 310 D V > + 0 0 10 -2,-0.6 4,-2.4 1,-0.1 5,-0.2 0.179 48.0 112.5-109.7 15.1 7.6 -51.8 48.9 1321 311 D T H > S+ 0 0 70 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.884 73.9 54.6 -45.4 -50.0 7.3 -48.1 49.8 1322 312 D K H >>S+ 0 0 38 1,-0.2 4,-2.9 2,-0.2 5,-0.5 0.949 110.3 44.9 -60.5 -47.2 9.2 -48.6 53.0 1323 313 D A H >>S+ 0 0 0 2,-0.2 4,-2.0 -47,-0.2 6,-1.7 0.936 115.0 49.6 -59.3 -41.9 12.2 -50.2 51.3 1324 314 D I H X5S+ 0 0 55 -4,-2.4 4,-0.7 4,-0.2 -2,-0.2 0.952 118.6 37.8 -63.9 -48.4 12.1 -47.5 48.5 1325 315 D D H <5S+ 0 0 88 -4,-3.2 -2,-0.2 -5,-0.2 -1,-0.2 0.921 127.8 29.6 -68.1 -49.2 12.0 -44.6 51.0 1326 316 D L H <5S+ 0 0 63 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.811 133.9 25.8 -91.6 -30.4 14.3 -45.9 53.8 1327 317 D L H < - 0 0 103 -2,-0.8 4,-2.2 -83,-0.1 5,-0.2 -0.363 38.7 -89.4 -87.7 170.6 9.6 -57.1 36.9 1335 325 D I H > S+ 0 0 14 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.829 119.2 47.3 -53.9 -47.5 8.3 -60.6 36.3 1336 326 D R H > S+ 0 0 147 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.943 113.9 45.7 -68.4 -48.2 8.6 -60.9 32.5 1337 327 D E H > S+ 0 0 105 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.901 113.1 54.0 -55.7 -37.7 12.1 -59.6 32.2 1338 328 D G H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.908 108.0 48.2 -64.7 -42.4 12.9 -61.9 35.2 1339 329 D L H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.923 109.3 53.4 -63.6 -44.7 11.5 -64.9 33.3 1340 330 D R H < S+ 0 0 131 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.916 112.1 45.8 -51.3 -45.1 13.5 -63.9 30.2 1341 331 D L H < S+ 0 0 81 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.800 118.0 42.9 -71.9 -28.0 16.7 -63.9 32.3 1342 332 D S H >X S+ 0 0 0 -4,-1.8 4,-1.6 -5,-0.2 3,-0.9 0.773 94.6 75.3 -89.1 -33.0 15.9 -67.2 34.0 1343 333 D M H 3X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.863 91.6 55.1 -54.0 -43.9 14.7 -69.3 31.2 1344 334 D P H 3> S+ 0 0 64 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.838 105.1 53.9 -58.1 -31.8 18.1 -70.0 29.6 1345 335 D W H <> S+ 0 0 30 -3,-0.9 4,-2.9 -4,-0.3 -2,-0.2 0.926 110.5 45.9 -71.3 -43.0 19.4 -71.3 33.0 1346 336 D Y H X S+ 0 0 1 -4,-1.6 4,-2.5 2,-0.2 5,-0.3 0.908 111.1 53.0 -60.6 -43.6 16.6 -73.9 33.2 1347 337 D V H X S+ 0 0 29 -4,-2.3 4,-1.6 1,-0.2 3,-0.2 0.984 114.6 41.5 -55.5 -55.8 17.0 -74.9 29.5 1348 338 D R H < S+ 0 0 167 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.927 114.5 52.9 -53.0 -50.6 20.8 -75.6 30.2 1349 339 D F H < S+ 0 0 62 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.830 117.7 31.8 -62.2 -38.9 20.1 -77.2 33.5 1350 340 D L H < 0 0 44 -4,-2.5 -1,-0.2 -3,-0.2 -2,-0.2 0.613 360.0 360.0 -94.4 -17.7 17.5 -79.8 32.4 1351 341 D K < 0 0 186 -4,-1.6 -117,-0.0 -3,-0.3 -4,-0.0 -0.052 360.0 360.0 -51.3 360.0 18.4 -80.8 28.8