==== 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 05-MAY-11 3RUH . 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) . 51618.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 993 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 177 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 127 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 479 35.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 1.6 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 6 3 8 0 3 4 13 7 0 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 5 3 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 9 3 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 0 116 0, 0.0 2,-1.2 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 136.4 15.6 -28.9 22.8 2 2 A M > + 0 0 33 1,-0.2 4,-2.9 2,-0.1 5,-0.1 -0.634 360.0 173.6 -99.1 74.1 17.5 -27.9 19.7 3 3 A S H > + 0 0 1 -2,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.876 68.2 34.7 -54.3 -64.3 17.1 -31.4 18.3 4 4 A R H > S+ 0 0 21 310,-0.5 4,-3.3 382,-0.3 -1,-0.2 0.918 117.0 57.0 -61.9 -44.5 18.5 -31.4 14.7 5 5 A Y H > S+ 0 0 10 309,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.915 106.5 49.3 -50.1 -51.4 21.1 -28.9 15.8 6 6 A E H X S+ 0 0 42 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.960 111.9 48.0 -53.2 -57.5 22.3 -31.3 18.5 7 7 A E H X S+ 0 0 12 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.921 111.8 50.7 -47.0 -51.5 22.5 -34.2 16.0 8 8 A I H X S+ 0 0 13 -4,-3.3 4,-1.6 1,-0.2 -1,-0.2 0.897 108.9 50.7 -59.6 -40.8 24.4 -31.9 13.5 9 9 A T H X S+ 0 0 14 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.836 105.1 57.3 -67.6 -31.2 26.9 -30.9 16.2 10 10 A Q H X S+ 0 0 1 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.956 104.8 52.1 -59.0 -51.4 27.5 -34.7 17.1 11 11 A Q H >X S+ 0 0 30 -4,-2.0 4,-2.5 1,-0.2 3,-0.8 0.887 109.7 50.9 -45.2 -48.1 28.5 -35.2 13.4 12 12 A L H 3< S+ 0 0 2 -4,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.939 104.0 53.6 -63.2 -50.8 30.9 -32.3 13.7 13 13 A I H 3< S+ 0 0 33 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.614 115.5 46.5 -60.5 -9.2 32.7 -33.6 16.9 14 14 A F H << S+ 0 0 63 -3,-0.8 -2,-0.2 -4,-0.7 -1,-0.2 0.882 125.1 22.9-100.2 -55.2 33.2 -36.8 14.9 15 15 A S S < S- 0 0 48 -4,-2.5 -1,-0.3 -5,-0.1 2,-0.2 -0.888 87.4-156.1-103.5 91.5 34.4 -35.7 11.6 16 16 A P - 0 0 67 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.504 10.7-158.7 -64.2 138.6 35.8 -32.3 12.5 17 17 A K - 0 0 60 -2,-0.2 25,-1.4 25,-0.0 2,-0.6 -0.722 23.3-102.8-111.8 165.1 36.0 -30.0 9.5 18 18 A T E -a 42 0A 31 73,-0.4 75,-3.8 -2,-0.3 76,-1.5 -0.836 41.9-162.4 -89.9 119.2 38.0 -26.8 8.9 19 19 A W E -ab 43 94A 0 23,-3.3 25,-4.1 -2,-0.6 2,-0.5 -0.796 11.9-150.6-103.2 141.6 35.8 -23.8 9.3 20 20 A L E -ab 44 95A 0 74,-2.7 76,-3.6 -2,-0.3 2,-0.7 -0.959 11.2-173.1-108.6 120.5 36.4 -20.2 8.1 21 21 A I E > -ab 45 96A 0 23,-2.8 25,-2.6 -2,-0.5 3,-0.8 -0.885 4.5-166.1-112.2 101.1 35.0 -17.4 10.2 22 22 A T E 3 S+ab 46 97A 0 74,-1.0 76,-1.3 -2,-0.7 25,-0.2 -0.663 82.8 27.5 -73.0 137.6 35.3 -14.1 8.6 23 23 A G T > S+ 0 0 9 23,-2.6 3,-1.7 -2,-0.3 6,-0.5 0.775 78.8 156.2 81.6 29.8 34.6 -11.4 11.2 24 24 A V T < + 0 0 0 22,-1.5 9,-0.2 -3,-0.8 23,-0.1 0.624 65.6 55.3 -71.0 -18.7 35.7 -13.7 14.0 25 25 A A T 3 S+ 0 0 0 21,-0.2 28,-2.0 4,-0.1 -1,-0.3 0.416 96.1 95.9 -91.0 -0.7 36.6 -11.0 16.5 26 26 A G S <> S- 0 0 14 -3,-1.7 4,-2.4 26,-0.2 5,-0.2 -0.127 93.8 -95.5 -79.8-179.1 33.1 -9.7 16.1 27 27 A F H > S+ 0 0 24 2,-0.2 4,-1.0 3,-0.2 174,-0.1 0.940 123.3 26.4 -66.9 -52.0 30.0 -10.4 18.2 28 28 A I H > S+ 0 0 25 2,-0.2 4,-2.7 1,-0.1 3,-0.3 0.945 122.5 55.2 -77.8 -49.8 28.5 -13.2 16.1 29 29 A G H > S+ 0 0 1 -6,-0.5 4,-1.5 1,-0.2 -5,-0.2 0.877 109.4 46.1 -43.3 -51.9 31.9 -14.3 14.7 30 30 A S H X S+ 0 0 0 -4,-2.4 4,-2.2 -7,-0.3 -1,-0.2 0.831 111.5 52.6 -68.1 -33.0 33.5 -14.7 18.2 31 31 A N H X S+ 0 0 6 -4,-1.0 4,-2.5 -3,-0.3 -2,-0.2 0.880 108.0 50.0 -67.2 -42.2 30.4 -16.6 19.4 32 32 A L H X S+ 0 0 1 -4,-2.7 4,-3.0 2,-0.2 -2,-0.2 0.838 110.0 53.5 -60.9 -33.4 30.6 -19.0 16.4 33 33 A L H X S+ 0 0 0 -4,-1.5 4,-3.1 -5,-0.3 5,-0.2 0.945 108.3 48.0 -67.6 -47.6 34.3 -19.4 17.4 34 34 A E H X S+ 0 0 33 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.940 117.5 41.6 -59.1 -50.5 33.4 -20.3 21.0 35 35 A K H X S+ 0 0 72 -4,-2.5 4,-1.6 1,-0.2 3,-0.2 0.972 117.0 47.2 -60.1 -55.1 30.8 -22.8 19.8 36 36 A L H <>S+ 0 0 1 -4,-3.0 5,-2.0 1,-0.2 -2,-0.2 0.843 109.6 52.5 -60.3 -37.4 32.9 -24.2 17.0 37 37 A L H ><5S+ 0 0 0 -4,-3.1 3,-1.3 1,-0.2 -1,-0.2 0.909 107.9 52.0 -65.3 -38.7 36.0 -24.6 19.1 38 38 A K H 3<5S+ 0 0 90 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.789 100.5 63.1 -65.0 -29.8 34.0 -26.6 21.7 39 39 A L T 3<5S- 0 0 9 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.126 119.7-114.8 -76.8 22.0 32.9 -28.8 18.8 40 40 A N T < 5 + 0 0 59 -3,-1.3 2,-0.2 1,-0.2 -3,-0.2 0.715 65.6 155.4 48.5 27.3 36.6 -29.7 18.4 41 41 A Q < - 0 0 0 -5,-2.0 2,-0.6 -25,-0.1 -1,-0.2 -0.563 50.2-120.9 -85.7 144.1 36.5 -28.0 15.0 42 42 A V E -a 18 0A 49 -25,-1.4 -23,-3.3 -2,-0.2 2,-0.5 -0.767 37.2-164.6 -80.6 119.3 39.5 -26.6 13.3 43 43 A V E -ac 19 72A 0 28,-1.1 30,-2.9 -2,-0.6 2,-0.6 -0.944 17.6-161.8-114.9 125.6 38.7 -22.9 12.8 44 44 A I E -ac 20 73A 26 -25,-4.1 -23,-2.8 -2,-0.5 2,-0.4 -0.919 21.9-157.3 -95.4 124.1 40.5 -20.4 10.5 45 45 A G E -ac 21 74A 0 28,-2.7 30,-1.7 -2,-0.6 2,-0.4 -0.848 12.9-172.4-108.4 142.9 39.6 -16.9 11.7 46 46 A L E +ac 22 75A 0 -25,-2.6 -23,-2.6 -2,-0.4 -22,-1.5 -0.999 21.5 136.4-133.9 133.1 39.8 -13.8 9.6 47 47 A D E - c 0 76A 10 28,-1.5 30,-2.1 -2,-0.4 -2,-0.0 -0.957 40.8-152.4-168.5 152.2 39.3 -10.3 10.9 48 48 A N - 0 0 39 -2,-0.3 28,-0.1 28,-0.2 30,-0.1 0.163 47.0-118.5-115.2 13.8 40.8 -6.8 10.6 49 49 A F S S+ 0 0 46 28,-0.1 5,-0.1 4,-0.1 -2,-0.0 0.866 70.9 133.6 43.2 49.4 39.8 -5.6 14.1 50 50 A S S S- 0 0 68 3,-0.1 51,-0.1 0, 0.0 -1,-0.0 0.942 96.2 -8.8 -81.6 -67.4 37.6 -2.7 12.8 51 51 A T S S+ 0 0 62 49,-0.2 151,-0.1 2,-0.0 50,-0.0 0.581 127.4 91.5 -94.9 -20.6 34.5 -3.3 15.0 52 52 A G - 0 0 3 -26,-0.1 2,-0.4 1,-0.0 -26,-0.2 -0.215 66.7-140.5 -74.6 168.0 36.0 -6.6 16.2 53 53 A H >> - 0 0 48 -28,-2.0 3,-1.7 1,-0.1 4,-1.2 -0.985 25.1-143.4-140.4 137.3 38.2 -7.0 19.3 54 54 A Q H 3> S+ 0 0 95 -2,-0.4 4,-3.5 1,-0.3 5,-0.3 0.927 106.7 66.1 -51.5 -45.1 41.2 -8.8 20.5 55 55 A Y H 34 S+ 0 0 78 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.502 98.2 53.9 -63.5 -2.6 39.3 -8.9 23.9 56 56 A N H <> S+ 0 0 2 -3,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.858 112.6 38.8 -92.8 -51.2 36.8 -11.2 22.2 57 57 A L H X S+ 0 0 3 -4,-1.2 4,-2.3 -3,-0.3 -2,-0.2 0.925 116.9 54.0 -60.3 -46.2 39.2 -13.8 20.9 58 58 A D H X S+ 0 0 69 -4,-3.5 4,-0.7 1,-0.2 -1,-0.2 0.906 109.4 48.2 -51.4 -44.6 41.1 -13.3 24.2 59 59 A E H >> S+ 0 0 37 -4,-0.4 3,-1.1 -5,-0.3 4,-0.7 0.918 107.9 53.8 -65.4 -43.9 37.8 -14.1 26.0 60 60 A V H >X S+ 0 0 0 -4,-2.5 3,-1.4 1,-0.3 4,-0.9 0.882 101.3 58.9 -58.2 -40.0 37.2 -17.2 23.8 61 61 A K H 3< S+ 0 0 110 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.765 101.6 58.1 -61.5 -23.1 40.6 -18.6 24.8 62 62 A T H << S+ 0 0 107 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.786 109.9 42.4 -69.8 -28.6 39.3 -18.3 28.4 63 63 A L H << S+ 0 0 63 -3,-1.4 2,-0.3 -4,-0.7 -2,-0.2 0.436 105.2 65.5-108.8 -2.8 36.4 -20.6 27.6 64 64 A V S < S- 0 0 17 -4,-0.9 -26,-0.1 -3,-0.2 5,-0.0 -0.836 86.3 -91.3-119.4 159.0 37.8 -23.4 25.4 65 65 A S > - 0 0 45 -2,-0.3 4,-2.7 1,-0.1 5,-0.1 -0.142 31.1-119.2 -58.1 157.0 40.4 -26.2 26.0 66 66 A T H > S+ 0 0 117 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.934 121.1 49.4 -60.1 -47.8 44.1 -25.7 25.3 67 67 A E H 4 S+ 0 0 118 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.857 112.6 47.8 -57.1 -40.3 43.8 -28.5 22.7 68 68 A Q H >4 S+ 0 0 26 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.891 108.4 53.7 -70.7 -40.3 40.7 -26.7 21.3 69 69 A W H >< S+ 0 0 67 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.862 101.0 59.7 -65.3 -36.4 42.5 -23.3 21.2 70 70 A S T 3< S+ 0 0 91 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.636 95.9 63.6 -65.3 -13.3 45.4 -24.7 19.2 71 71 A R T < S+ 0 0 100 -3,-1.2 -28,-1.1 -4,-0.3 2,-0.5 0.606 87.5 89.4 -85.1 -11.3 42.9 -25.7 16.5 72 72 A F E < -c 43 0A 20 -3,-1.7 2,-0.6 -4,-0.3 -28,-0.2 -0.768 57.0-171.9 -88.8 124.0 42.2 -22.0 16.0 73 73 A C E -c 44 0A 61 -30,-2.9 -28,-2.7 -2,-0.5 2,-0.3 -0.901 11.7-160.0-115.8 98.9 44.3 -20.2 13.5 74 74 A F E -c 45 0A 62 -2,-0.6 2,-0.4 -30,-0.2 -28,-0.2 -0.589 6.6-169.7 -79.0 138.6 43.6 -16.5 13.6 75 75 A I E -c 46 0A 53 -30,-1.7 -28,-1.5 -2,-0.3 2,-0.7 -0.997 15.9-146.7-126.6 127.5 44.6 -14.3 10.7 76 76 A E E +c 47 0A 127 -2,-0.4 2,-0.3 -30,-0.2 -28,-0.2 -0.859 54.5 110.4 -85.7 119.1 44.5 -10.5 10.8 77 77 A G - 0 0 16 -30,-2.1 2,-0.4 -2,-0.7 -28,-0.1 -0.974 61.2 -92.8-177.7 178.7 43.5 -9.5 7.4 78 78 A D > - 0 0 36 -2,-0.3 3,-1.2 1,-0.1 7,-0.4 -0.920 4.3-151.8-125.4 131.4 40.9 -8.0 5.2 79 79 A I T 3 S+ 0 0 7 -2,-0.4 45,-0.2 1,-0.3 46,-0.1 0.671 101.0 69.7 -69.2 -15.6 38.1 -9.5 3.2 80 80 A R T 3 S+ 0 0 95 44,-0.1 2,-0.7 1,-0.1 -1,-0.3 0.798 86.9 74.0 -69.6 -29.3 38.5 -6.4 1.0 81 81 A D S <> S- 0 0 77 -3,-1.2 4,-1.7 1,-0.2 -1,-0.1 -0.804 72.8-159.0 -87.0 112.7 41.8 -7.9 -0.1 82 82 A L H > S+ 0 0 65 -2,-0.7 4,-2.0 1,-0.2 -1,-0.2 0.908 89.1 58.0 -57.3 -46.7 41.0 -10.8 -2.5 83 83 A T H > S+ 0 0 79 1,-0.2 4,-3.0 2,-0.2 3,-0.4 0.924 104.1 51.2 -50.3 -54.2 44.4 -12.5 -1.9 84 84 A T H > S+ 0 0 29 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.939 108.2 53.3 -45.7 -53.3 43.8 -12.7 1.9 85 85 A C H X S+ 0 0 0 -4,-1.7 4,-0.8 -7,-0.4 -1,-0.2 0.851 110.8 46.8 -53.8 -38.7 40.5 -14.4 1.1 86 86 A E H >X S+ 0 0 86 -4,-2.0 4,-0.6 -3,-0.4 3,-0.5 0.916 109.9 52.6 -71.0 -43.6 42.2 -16.9 -1.1 87 87 A Q H >< S+ 0 0 99 -4,-3.0 3,-0.8 1,-0.2 -2,-0.2 0.903 110.3 48.4 -54.8 -43.4 45.0 -17.6 1.5 88 88 A V H 3< S+ 0 0 3 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.684 100.7 64.3 -78.0 -18.8 42.4 -18.3 4.2 89 89 A M H X< + 0 0 3 -4,-0.8 3,-2.5 -3,-0.5 -1,-0.2 0.655 69.7 121.8 -77.5 -19.0 40.2 -20.7 2.1 90 90 A K T << S- 0 0 146 -3,-0.8 3,-0.1 -4,-0.6 42,-0.0 -0.244 92.2 -6.3 -52.7 120.9 42.9 -23.3 1.8 91 91 A G T 3 S+ 0 0 61 1,-0.2 -73,-0.4 41,-0.1 -1,-0.3 0.401 97.4 146.5 75.6 -3.2 41.6 -26.6 3.2 92 92 A V < - 0 0 7 -3,-2.5 -1,-0.2 1,-0.1 -73,-0.2 -0.422 26.5-179.9 -67.6 137.9 38.4 -24.9 4.5 93 93 A D + 0 0 47 -75,-3.8 42,-2.6 1,-0.3 43,-1.7 0.815 69.8 28.9 -98.7 -51.4 35.2 -27.0 4.4 94 94 A H E -bd 19 136A 7 -76,-1.5 -74,-2.7 41,-0.2 2,-0.6 -0.956 66.9-154.9-122.9 126.8 32.6 -24.6 5.8 95 95 A V E -bd 20 137A 0 41,-1.6 43,-2.7 -2,-0.4 2,-0.8 -0.887 5.9-171.1-104.9 116.2 32.6 -20.8 5.4 96 96 A L E -bd 21 138A 0 -76,-3.6 -74,-1.0 -2,-0.6 2,-0.7 -0.828 13.7-162.1-104.5 93.3 30.8 -18.8 8.0 97 97 A H E +bd 22 139A 1 41,-3.0 43,-2.5 -2,-0.8 -74,-0.1 -0.661 33.6 142.6 -81.0 111.5 30.9 -15.3 6.5 98 98 A Q + 0 0 24 -76,-1.3 2,-0.5 -2,-0.7 -75,-0.2 0.387 30.7 118.7-125.1 -3.9 30.1 -12.7 9.2 99 99 A A + 0 0 15 22,-0.1 2,-0.3 2,-0.1 -76,-0.1 -0.582 36.8 107.9 -79.0 121.8 32.5 -9.9 8.3 100 100 A A S S- 0 0 21 -2,-0.5 2,-0.8 -77,-0.1 -49,-0.2 -0.956 71.0-101.8-168.2 172.9 30.9 -6.6 7.4 101 101 A L - 0 0 18 -2,-0.3 17,-0.1 13,-0.3 6,-0.1 -0.850 48.6-173.3-106.6 89.4 30.3 -3.1 8.7 102 102 A G + 0 0 28 -2,-0.8 4,-0.1 4,-0.1 16,-0.0 0.069 34.2 101.6 -65.5-171.5 26.7 -3.3 9.9 103 103 A S > - 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0 0 29 -2,-0.7 2,-0.8 -77,-0.1 18,-0.1 -0.969 69.1-104.2-162.9 168.4 22.7 -38.8 44.4 777 101 C L - 0 0 1 -2,-0.3 17,-0.1 13,-0.3 6,-0.1 -0.800 41.6-172.2-107.1 93.4 19.2 -39.6 45.5 778 102 C G + 0 0 27 -2,-0.8 4,-0.1 4,-0.1 5,-0.1 0.251 37.7 92.3 -64.7-164.9 19.3 -42.6 47.7 779 103 C S > - 0 0 30 3,-0.1 4,-1.3 2,-0.1 5,-0.1 0.810 57.4-139.4 73.2 110.1 16.3 -44.6 49.1 780 104 C V H >> S+ 0 0 32 1,-0.2 4,-1.5 2,-0.2 3,-0.7 0.963 102.7 51.9 -52.2 -56.0 14.9 -47.6 47.2 781 105 C P H 3> S+ 0 0 20 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.790 103.4 59.0 -61.9 -30.1 11.2 -46.6 47.8 782 106 C R H 3> S+ 0 0 13 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.912 107.5 45.9 -60.2 -46.2 11.8 -43.1 46.5 783 107 C S H << S+ 0 0 0 -4,-1.3 -1,-0.2 -3,-0.7 -3,-0.1 0.782 109.6 55.7 -68.8 -28.7 12.9 -44.5 43.2 784 108 C I H < S+ 0 0 20 -4,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.855 114.8 38.2 -72.8 -34.8 9.9 -46.9 43.1 785 109 C V H < S+ 0 0 2 -4,-1.9 -2,-0.2 1,-0.3 297,-0.2 0.862 138.3 15.5 -82.4 -34.9 7.5 -44.0 43.5 786 110 C D X + 0 0 20 -4,-2.7 4,-1.1 -5,-0.2 -1,-0.3 -0.735 63.4 162.8-142.1 85.7 9.4 -41.7 41.3 787 111 C P H > S+ 0 0 0 0, 0.0 4,-3.6 0, 0.0 5,-0.2 0.854 72.3 68.0 -70.2 -33.9 12.1 -43.4 39.1 788 112 C I H > S+ 0 0 21 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.879 103.8 40.8 -52.7 -48.1 12.3 -40.4 36.7 789 113 C T H > S+ 0 0 22 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.851 115.7 51.2 -74.6 -36.4 13.9 -38.0 39.3 790 114 C T H X S+ 0 0 0 -4,-1.1 4,-3.3 2,-0.2 5,-0.5 0.943 112.8 46.5 -62.4 -49.7 16.1 -40.8 40.6 791 115 C N H X>S+ 0 0 2 -4,-3.6 4,-3.0 2,-0.2 5,-1.6 0.955 112.1 50.7 -54.0 -54.6 17.2 -41.5 37.1 792 116 C A H <>S+ 0 0 18 -4,-2.8 5,-1.9 -5,-0.2 -2,-0.2 0.905 121.0 33.0 -50.5 -50.1 17.8 -37.8 36.3 793 117 C T H <5S+ 0 0 5 -4,-2.4 -1,-0.2 3,-0.2 5,-0.2 0.904 126.5 37.5 -77.9 -44.2 19.9 -37.3 39.4 794 118 C N H <5S+ 0 0 1 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.779 131.3 23.6 -87.4 -32.2 21.7 -40.6 39.7 795 119 C I T X5S+ 0 0 0 -4,-3.0 4,-2.6 -5,-0.5 5,-0.2 0.866 132.4 34.8 -94.2 -57.6 22.3 -41.5 36.1 796 120 C T H > S+ 0 0 0 -5,-0.2 4,-2.9 2,-0.2 3,-0.4 0.993 108.8 48.0 -64.7 -61.1 26.4 -39.0 37.6 799 123 C L H X S+ 0 0 0 -4,-2.6 4,-3.3 1,-0.2 5,-0.2 0.810 110.1 55.7 -50.2 -34.9 27.5 -39.1 33.9 800 124 C N H X S+ 0 0 4 -4,-1.8 4,-2.9 -5,-0.2 -1,-0.2 0.950 110.5 42.7 -63.4 -50.0 27.8 -35.3 34.0 801 125 C I H X S+ 0 0 0 -4,-1.8 4,-3.0 -3,-0.4 -2,-0.2 0.950 117.9 46.9 -61.6 -50.5 30.2 -35.3 36.9 802 126 C L H X S+ 0 0 0 -4,-2.9 4,-3.0 2,-0.2 5,-0.2 0.957 114.8 45.7 -52.4 -56.1 32.2 -38.3 35.4 803 127 C H H X S+ 0 0 19 -4,-3.3 4,-2.6 2,-0.2 -2,-0.2 0.917 114.2 48.4 -57.3 -48.1 32.3 -36.7 32.0 804 128 C A H X S+ 0 0 2 -4,-2.9 4,-2.7 -5,-0.2 5,-0.3 0.956 112.8 48.8 -55.9 -52.0 33.3 -33.3 33.4 805 129 C A H X>S+ 0 0 0 -4,-3.0 5,-1.6 1,-0.2 4,-1.1 0.901 111.5 48.8 -55.7 -47.1 36.0 -34.9 35.5 806 130 C K H <5S+ 0 0 36 -4,-3.0 3,-0.3 1,-0.2 -1,-0.2 0.920 113.8 46.8 -58.3 -44.6 37.4 -36.9 32.6 807 131 C N H <5S+ 0 0 77 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.822 114.9 44.9 -70.4 -33.6 37.5 -33.7 30.5 808 132 C A H <5S- 0 0 51 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.559 107.3-134.9 -80.2 -12.4 39.1 -31.7 33.3 809 133 C Q T <5 - 0 0 159 -4,-1.1 -3,-0.2 -3,-0.3 -4,-0.1 0.902 29.3-169.0 54.9 49.9 41.4 -34.7 33.8 810 134 C V < - 0 0 11 -5,-1.6 -41,-0.2 1,-0.1 -40,-0.2 -0.189 28.4-117.4 -60.1 158.8 41.2 -34.8 37.6 811 135 C Q S S+ 0 0 107 -42,-1.6 2,-0.3 1,-0.2 -41,-0.2 0.836 91.0 13.3 -72.8 -37.1 43.7 -37.1 39.4 812 136 C S E -y 770 0K 1 -43,-1.9 -41,-1.8 2,-0.1 2,-0.4 -0.987 56.6-162.2-140.5 146.7 41.2 -39.4 41.0 813 137 C F E +y 771 0K 2 50,-0.4 52,-2.7 -2,-0.3 2,-0.4 -0.917 16.4 172.3-130.8 108.3 37.5 -40.1 40.6 814 138 C T E -yz 772 865K 0 -43,-3.1 -41,-3.0 -2,-0.4 2,-0.3 -0.959 10.0-173.2-112.7 130.1 35.8 -41.9 43.4 815 139 C Y E -yz 773 866K 2 50,-2.3 52,-2.8 -2,-0.4 2,-0.7 -0.932 29.8-109.1-126.4 152.0 32.0 -42.3 43.3 816 140 C A E + z 0 867K 7 -43,-2.4 52,-0.2 -2,-0.3 2,-0.1 -0.684 43.4 171.5 -76.7 110.5 29.3 -43.6 45.7 817 141 C A E - z 0 868K 1 50,-2.8 52,-1.0 -2,-0.7 2,-0.3 -0.215 23.0-115.4-100.2-159.5 28.0 -46.9 44.4 818 142 C S E > - z 0 869K 8 50,-0.3 3,-2.5 -2,-0.1 4,-0.3 -0.977 16.3-136.3-156.5 135.7 25.7 -49.3 46.3 819 143 C S G > S+ 0 0 19 50,-2.7 3,-1.0 -2,-0.3 4,-0.2 0.625 102.9 75.5 -57.7 -13.9 25.2 -52.7 47.9 820 144 C S G > S+ 0 0 16 1,-0.2 3,-1.0 49,-0.2 19,-0.5 0.600 74.7 77.1 -77.5 -12.4 21.8 -52.8 46.1 821 145 C T G < S+ 0 0 1 -3,-2.5 15,-0.5 1,-0.2 -1,-0.2 0.778 82.3 68.1 -65.3 -27.0 23.6 -53.5 42.8 822 146 C Y G X S+ 0 0 1 -3,-1.0 3,-2.0 -4,-0.3 14,-1.1 0.802 78.9 162.6 -60.2 -31.0 23.9 -57.0 44.2 823 147 C G T < - 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0 0 170 -2,-0.2 -65,-0.1 -66,-0.2 -1,-0.1 -0.244 62.3 -83.1 -75.8 165.6 -33.1 -9.9 45.0 1308 298 D F - 0 0 94 -67,-0.2 2,-0.3 1,-0.1 -66,-0.2 -0.201 40.0-107.1 -65.2 152.0 -29.9 -10.0 47.1 1309 299 D R > - 0 0 97 -68,-0.3 3,-1.1 4,-0.1 2,-0.4 -0.615 35.3-122.5 -69.5 136.8 -28.7 -12.8 49.3 1310 300 D S T 3 S+ 0 0 88 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 -0.722 103.7 30.9 -82.0 139.5 -29.2 -12.0 53.0 1311 301 D G T 3 S+ 0 0 25 -2,-0.4 2,-0.5 1,-0.3 -1,-0.2 0.439 94.5 145.0 84.5 4.2 -25.8 -12.3 54.8 1312 302 D D < - 0 0 43 -3,-1.1 -1,-0.3 -135,-0.0 2,-0.3 -0.663 47.4-141.5 -82.2 119.5 -24.4 -11.2 51.4 1313 303 D V - 0 0 29 -2,-0.5 -4,-0.1 1,-0.1 3,-0.1 -0.611 13.6-142.5 -71.0 138.1 -21.3 -9.0 51.5 1314 304 D R S S+ 0 0 93 -2,-0.3 -67,-1.3 1,-0.2 2,-0.3 0.949 74.9 14.8 -76.3 -52.9 -21.6 -6.4 48.7 1315 305 D H B -q 1247 0T 65 -69,-0.2 2,-0.3 -31,-0.0 -1,-0.2 -0.935 64.3-173.7-122.7 148.6 -18.0 -6.1 47.4 1316 306 D S + 0 0 6 -69,-1.1 -33,-0.3 -2,-0.3 2,-0.3 -0.977 16.9 144.6-146.2 133.4 -15.0 -8.3 48.0 1317 307 D Q - 0 0 29 -2,-0.3 -149,-3.5 -69,-0.1 2,-0.3 -0.905 33.5-132.8-163.9 134.9 -11.4 -7.9 47.0 1318 308 D A B -m 1168 0Q 2 -37,-0.3 2,-0.7 -2,-0.3 -149,-0.2 -0.679 6.8-141.8 -96.2 144.9 -8.2 -8.9 48.8 1319 309 D D + 0 0 42 -151,-1.7 -43,-0.3 -2,-0.3 3,-0.2 -0.957 26.2 176.9 -94.3 117.2 -5.0 -7.1 49.5 1320 310 D V > + 0 0 7 -2,-0.7 4,-1.9 1,-0.1 3,-0.2 0.308 46.2 106.9-108.5 6.5 -2.6 -9.9 49.1 1321 311 D T H > S+ 0 0 77 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.795 75.4 58.1 -60.9 -31.5 0.6 -7.9 49.6 1322 312 D K H > S+ 0 0 43 -3,-0.2 4,-3.3 2,-0.2 5,-0.5 0.962 107.2 46.9 -60.4 -52.7 1.2 -9.5 53.1 1323 313 D A H >>S+ 0 0 0 1,-0.2 6,-1.9 2,-0.2 4,-1.7 0.870 113.3 50.1 -55.3 -41.5 1.2 -13.0 51.5 1324 314 D I H <5S+ 0 0 72 -4,-1.9 4,-0.5 4,-0.3 -1,-0.2 0.918 116.7 40.8 -61.7 -47.5 3.6 -11.6 48.8 1325 315 D D H <5S+ 0 0 99 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.940 127.9 27.1 -67.6 -50.3 5.9 -10.1 51.4 1326 316 D L H <5S+ 0 0 68 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.817 134.1 27.0 -92.6 -34.9 5.9 -12.8 54.1 1327 317 D L T <5S- 0 0 5 -4,-1.7 -3,-0.2 -5,-0.5 -2,-0.1 0.592 98.5-122.1-100.2 -13.9 5.2 -16.1 52.2 1328 318 D K < + 0 0 88 -5,-0.8 -310,-0.5 -4,-0.5 -309,-0.3 0.757 48.0 179.7 71.3 29.7 6.6 -15.0 48.8 1329 319 D Y - 0 0 0 -6,-1.9 -1,-0.2 -9,-0.1 -312,-0.1 -0.248 18.9-161.2 -61.3 144.1 3.2 -15.7 47.3 1330 320 D R - 0 0 114 -75,-0.1 2,-2.2 -314,-0.0 3,-0.2 -0.860 8.9-156.7-132.7 98.9 2.7 -15.1 43.5 1331 321 D P + 0 0 24 0, 0.0 -76,-0.0 0, 0.0 -2,-0.0 -0.491 33.5 157.1 -71.7 77.7 -0.9 -14.8 42.4 1332 322 D N + 0 0 58 -2,-2.2 2,-0.8 1,-0.1 -53,-0.1 0.788 49.1 68.6 -80.3 -30.0 -0.0 -15.8 38.9 1333 323 D I - 0 0 10 -3,-0.2 -81,-0.6 -81,-0.1 -78,-0.2 -0.817 67.0-166.4-103.0 106.5 -3.4 -17.1 37.7 1334 324 D K > - 0 0 94 -2,-0.8 4,-2.3 -83,-0.1 5,-0.2 -0.201 38.9 -90.0 -79.0 175.3 -6.1 -14.4 37.3 1335 325 D I H > S+ 0 0 12 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.864 121.6 47.7 -58.6 -45.6 -9.9 -15.0 36.8 1336 326 D R H > S+ 0 0 124 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.924 114.7 45.8 -65.8 -45.7 -10.0 -15.3 33.0 1337 327 D E H > S+ 0 0 92 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.872 113.1 52.0 -63.7 -39.8 -7.1 -17.7 32.8 1338 328 D G H X S+ 0 0 0 -4,-2.3 4,-1.4 2,-0.2 3,-0.4 0.912 106.9 50.7 -62.2 -46.5 -8.5 -19.7 35.6 1339 329 D L H >X S+ 0 0 0 -4,-2.5 4,-3.2 1,-0.2 3,-0.6 0.923 106.2 57.3 -58.1 -43.5 -11.9 -20.1 34.0 1340 330 D R H 3< S+ 0 0 141 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.829 111.5 41.7 -54.2 -37.1 -10.1 -21.2 30.9 1341 331 D L H 3< S+ 0 0 73 -4,-1.2 4,-0.3 -3,-0.4 -1,-0.3 0.642 118.0 47.9 -85.8 -17.2 -8.5 -24.0 32.9 1342 332 D S H XX S+ 0 0 0 -4,-1.4 4,-1.4 -3,-0.6 3,-0.8 0.870 97.0 67.9 -88.8 -42.6 -11.7 -24.8 34.8 1343 333 D M H 3X S+ 0 0 2 -4,-3.2 4,-2.9 1,-0.2 3,-0.4 0.872 92.0 56.2 -49.8 -54.7 -14.3 -25.0 32.0 1344 334 D P H 3> S+ 0 0 35 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.850 106.7 53.3 -51.9 -37.7 -13.1 -28.2 30.1 1345 335 D W H <> S+ 0 0 8 -3,-0.8 4,-3.9 -4,-0.3 -2,-0.2 0.928 111.2 44.7 -58.6 -50.6 -13.5 -30.1 33.4 1346 336 D Y H X S+ 0 0 0 -4,-1.4 4,-1.0 -3,-0.4 5,-0.2 0.879 111.9 52.5 -62.9 -42.1 -17.1 -28.9 33.8 1347 337 D V H >X S+ 0 0 22 -4,-2.9 4,-2.6 2,-0.2 3,-0.8 0.973 117.5 38.9 -52.8 -55.5 -17.8 -29.6 30.2 1348 338 D R H 3< S+ 0 0 143 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.920 112.5 55.6 -62.2 -47.3 -16.4 -33.2 30.7 1349 339 D F H 3< S+ 0 0 65 -4,-3.9 -1,-0.2 1,-0.2 -2,-0.2 0.646 122.3 27.3 -63.6 -15.0 -18.0 -33.6 34.2 1350 340 D L H << 0 0 48 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.776 360.0 360.0-115.7 -38.4 -21.5 -32.8 32.9 1351 341 D K < 0 0 192 -4,-2.6 -117,-0.0 -5,-0.2 -4,-0.0 0.256 360.0 360.0 -30.9 360.0 -21.8 -33.8 29.1