==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 26-AUG-02 1IYI . COMPND 2 MOLECULE: HEMATOPOIETIC PROSTAGLADIN D SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.INOUE . 792 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36915.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 594 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 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 . 6 0.8 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 . 40 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 108 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 362 45.7 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 0 4 0 0 0 10 2 1 5 4 2 0 4 0 1 0 3 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 8 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 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 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 P 0 0 95 0, 0.0 2,-0.5 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 163.9 17.1 23.0 6.3 2 3 A N - 0 0 130 26,-0.0 54,-2.3 2,-0.0 2,-0.4 -0.762 360.0-162.9 -89.9 130.9 20.6 21.5 6.2 3 4 A Y E -A 55 0A 33 -2,-0.5 26,-2.4 24,-0.2 2,-0.4 -0.938 14.4-179.1-117.9 134.9 20.7 17.9 7.3 4 5 A K E -Ab 54 29A 66 50,-2.2 50,-2.9 -2,-0.4 2,-0.5 -0.935 8.6-165.3-134.2 111.7 23.8 15.8 8.3 5 6 A L E -Ab 53 30A 0 24,-2.7 26,-2.4 -2,-0.4 2,-0.5 -0.821 6.7-163.8 -95.9 127.7 23.2 12.2 9.3 6 7 A T E +Ab 52 31A 4 46,-2.3 46,-1.2 -2,-0.5 2,-0.3 -0.961 29.5 121.4-117.0 128.4 26.1 10.5 11.1 7 8 A Y E - b 0 32A 19 24,-2.0 26,-2.6 -2,-0.5 5,-0.0 -0.941 60.1 -73.7-164.2 178.8 26.4 6.8 11.5 8 9 A F E - b 0 33A 36 -2,-0.3 2,-1.9 24,-0.2 26,-0.1 -0.290 60.8 -87.4 -77.6 171.6 28.7 3.8 10.7 9 10 A N S S+ 0 0 72 24,-0.8 2,-0.3 23,-0.1 -1,-0.1 -0.615 99.1 80.6 -83.4 81.9 29.1 2.5 7.1 10 11 A M S S- 0 0 53 -2,-1.9 4,-0.2 1,-0.2 185,-0.0 -0.952 85.1-111.0-170.2 166.2 26.1 0.1 7.4 11 12 A R S >> S+ 0 0 19 -2,-0.3 4,-1.6 3,-0.1 3,-1.3 0.986 74.0 119.7 -70.5 -64.5 22.4 0.1 7.1 12 13 A G G >4 S- 0 0 25 186,-3.4 3,-0.6 1,-0.2 4,-0.3 0.059 88.3 -18.2 40.1-137.0 21.8 -0.6 10.8 13 14 A R G 34 S+ 0 0 72 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.540 134.7 59.3 -79.0 -7.0 19.8 1.9 12.8 14 15 A A G X> S+ 0 0 0 -3,-1.3 4,-2.1 -4,-0.2 3,-0.7 0.663 82.3 83.5 -93.6 -17.9 20.3 4.8 10.4 15 16 A E H S+ 0 0 1 -4,-0.3 4,-1.7 1,-0.2 -1,-0.3 0.902 108.9 47.1 -61.9 -37.0 15.1 4.0 8.5 17 18 A I H <> S+ 0 0 0 -3,-0.7 4,-2.3 -4,-0.3 -2,-0.2 0.927 110.6 52.0 -68.9 -41.9 16.2 7.6 8.3 18 19 A R H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.862 108.1 51.7 -63.4 -35.2 17.8 7.1 4.9 19 20 A Y H X S+ 0 0 2 -4,-2.5 4,-3.2 2,-0.2 -1,-0.2 0.901 109.2 50.2 -66.4 -41.9 14.6 5.5 3.5 20 21 A I H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.929 110.5 48.5 -63.8 -45.5 12.5 8.4 4.7 21 22 A F H <>S+ 0 0 0 -4,-2.3 5,-2.5 2,-0.2 4,-0.4 0.904 114.3 47.5 -61.0 -41.3 14.9 11.0 3.1 22 23 A A H ><5S+ 0 0 23 -4,-2.0 3,-1.3 -5,-0.2 -2,-0.2 0.959 113.1 47.4 -64.6 -50.0 14.8 8.9 -0.1 23 24 A Y H 3<5S+ 0 0 57 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.892 116.0 44.0 -58.3 -43.0 11.0 8.6 -0.1 24 25 A L T 3<5S- 0 0 41 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.424 108.2-124.8 -83.7 0.8 10.5 12.3 0.6 25 26 A D T < 5 + 0 0 134 -3,-1.3 2,-0.5 -4,-0.4 -3,-0.2 0.943 55.3 155.8 53.8 53.6 13.2 13.3 -2.0 26 27 A I < - 0 0 53 -5,-2.5 -1,-0.2 -6,-0.1 2,-0.1 -0.947 40.1-130.1-114.7 127.4 15.1 15.3 0.6 27 28 A Q + 0 0 155 -2,-0.5 2,-0.3 -5,-0.0 -24,-0.2 -0.464 38.0 157.2 -74.5 146.3 18.8 16.0 0.2 28 29 A Y - 0 0 46 -2,-0.1 2,-0.7 -26,-0.1 -24,-0.2 -0.976 46.8-101.9-161.5 161.6 21.1 15.3 3.1 29 30 A E E -b 4 0A 100 -26,-2.4 -24,-2.7 -2,-0.3 2,-1.3 -0.851 28.3-155.6 -93.3 115.4 24.7 14.5 3.9 30 31 A D E -b 5 0A 44 -2,-0.7 2,-0.6 -26,-0.2 -24,-0.1 -0.718 17.0-169.4 -91.9 86.3 25.0 10.8 4.5 31 32 A H E -b 6 0A 57 -26,-2.4 -24,-2.0 -2,-1.3 2,-0.6 -0.700 5.2-171.8 -85.0 116.6 28.1 10.9 6.7 32 33 A R E -b 7 0A 40 -2,-0.6 -24,-0.2 -26,-0.2 2,-0.2 -0.926 9.0-155.7-111.7 116.0 29.6 7.4 7.3 33 34 A I E -b 8 0A 2 -26,-2.6 -24,-0.8 -2,-0.6 2,-0.2 -0.520 10.5-126.4 -91.9 158.9 32.4 7.2 9.9 34 35 A E >> - 0 0 115 -2,-0.2 3,-1.9 -26,-0.1 4,-0.9 -0.654 29.4-110.4 -96.7 155.8 35.2 4.6 10.2 35 36 A Q G >4 S+ 0 0 127 1,-0.3 3,-1.0 -2,-0.2 -1,-0.1 0.889 120.5 60.0 -52.6 -40.0 35.8 2.7 13.5 36 37 A A G 34 S+ 0 0 82 1,-0.3 -1,-0.3 2,-0.1 4,-0.3 0.739 101.9 54.6 -60.7 -23.0 39.0 4.7 13.8 37 38 A D G X> S+ 0 0 65 -3,-1.9 4,-2.2 1,-0.2 3,-0.9 0.736 84.2 91.5 -80.7 -26.4 36.9 7.9 13.8 38 39 A W H S+ 0 0 78 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.903 115.5 39.5 -50.7 -44.7 36.6 8.1 19.7 40 41 A E H <4 S+ 0 0 144 -3,-0.9 4,-0.3 -4,-0.3 3,-0.3 0.938 118.2 47.2 -70.4 -47.9 36.5 11.6 18.3 41 42 A I H >< S+ 0 0 34 -4,-2.2 3,-2.6 1,-0.2 4,-0.4 0.947 107.6 55.8 -57.9 -51.8 32.9 11.3 17.0 42 43 A K H >< S+ 0 0 103 -4,-3.3 3,-1.4 1,-0.3 6,-0.3 0.810 96.1 66.0 -52.1 -34.6 31.5 9.9 20.2 43 44 A S T 3< S+ 0 0 106 -4,-1.0 -1,-0.3 -5,-0.3 -2,-0.2 0.668 102.6 49.1 -63.1 -16.0 32.9 12.8 22.2 44 45 A T T < S+ 0 0 95 -3,-2.6 -1,-0.3 -4,-0.3 -2,-0.2 0.485 89.0 99.8-102.3 -6.2 30.4 15.0 20.3 45 46 A L S X S- 0 0 14 -3,-1.4 3,-0.6 -4,-0.4 5,-0.1 -0.619 71.3-134.8 -85.5 140.0 27.3 12.8 20.8 46 47 A P T 3 S+ 0 0 35 0, 0.0 684,-0.2 0, 0.0 -1,-0.1 0.874 105.4 14.0 -60.1 -38.6 24.8 13.8 23.5 47 48 A F T 3 S- 0 0 6 2,-0.3 3,-0.1 683,-0.0 679,-0.1 0.012 110.5-103.4-127.5 28.7 24.5 10.2 24.8 48 49 A G S < S+ 0 0 8 -3,-0.6 2,-0.3 -6,-0.3 -6,-0.1 0.635 86.4 109.6 61.6 18.1 27.5 8.6 23.1 49 50 A K - 0 0 142 2,-0.1 -2,-0.3 -7,-0.1 -1,-0.2 -0.888 55.9-107.8-127.3 155.3 25.4 6.8 20.5 50 51 A I S S+ 0 0 21 -2,-0.3 2,-0.1 -3,-0.1 -43,-0.1 -0.882 75.1 61.0-125.0 160.7 24.7 7.1 16.8 51 52 A P + 0 0 4 0, 0.0 11,-0.9 0, 0.0 2,-0.3 0.442 59.8 166.3 -73.9 162.8 22.9 7.8 14.6 52 53 A I E -AC 6 61A 5 -46,-1.2 -46,-2.3 9,-0.2 2,-0.4 -0.936 22.7-149.1-133.7 153.7 22.5 11.5 15.3 53 54 A L E -AC 5 60A 0 7,-2.6 7,-2.2 -2,-0.3 2,-0.5 -0.982 6.3-150.8-130.3 118.9 21.0 13.9 12.8 54 55 A E E -AC 4 59A 60 -50,-2.9 -50,-2.2 -2,-0.4 2,-0.5 -0.786 12.5-170.7 -91.1 129.7 22.1 17.5 12.7 55 56 A V E > S-AC 3 58A 8 3,-3.1 3,-2.2 -2,-0.5 -52,-0.2 -0.968 70.3 -30.6-124.8 111.2 19.5 19.9 11.5 56 57 A D T 3 S- 0 0 109 -54,-2.3 -1,-0.1 -2,-0.5 -53,-0.1 0.888 128.7 -43.1 46.0 47.3 20.6 23.5 10.9 57 58 A G T 3 S+ 0 0 66 -55,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.312 117.7 106.2 87.8 -9.5 23.3 23.2 13.6 58 59 A L E < -C 55 0A 105 -3,-2.2 -3,-3.1 -5,-0.0 2,-0.4 -0.861 64.4-127.3-108.2 142.6 21.2 21.4 16.3 59 60 A T E -C 54 0A 48 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.724 20.9-175.6 -95.6 131.3 21.6 17.7 17.1 60 61 A L E -C 53 0A 0 -7,-2.2 -7,-2.6 -2,-0.4 2,-0.3 -0.890 11.8-172.2-114.8 148.1 18.8 15.2 17.2 61 62 A H E +C 52 0A 9 -2,-0.3 -9,-0.2 -9,-0.2 -11,-0.1 -0.846 41.7 66.0-136.4 174.2 19.5 11.6 18.4 62 63 A Q > - 0 0 25 -11,-0.9 4,-2.5 -2,-0.3 3,-0.4 0.846 68.5-125.1 74.8 106.6 17.7 8.2 18.6 63 64 A S H > S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.827 106.6 43.3 -47.8 -46.8 16.9 6.7 15.2 64 65 A L H > S+ 0 0 1 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.829 111.8 53.0 -74.4 -32.7 13.1 6.2 15.7 65 66 A A H > S+ 0 0 0 -3,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.917 113.4 45.5 -65.7 -41.4 12.6 9.6 17.3 66 67 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.918 111.3 51.9 -66.1 -44.3 14.3 11.1 14.3 67 68 A A H X S+ 0 0 0 -4,-2.3 4,-1.5 -5,-0.2 -2,-0.2 0.909 110.5 48.4 -59.4 -42.8 12.3 9.0 11.9 68 69 A R H X S+ 0 0 13 -4,-2.5 4,-1.0 1,-0.2 3,-0.2 0.924 110.8 51.6 -63.9 -43.2 9.1 10.2 13.6 69 70 A Y H >< S+ 0 0 30 -4,-2.2 3,-0.8 1,-0.2 -2,-0.2 0.936 110.1 48.6 -57.8 -48.2 10.3 13.8 13.4 70 71 A L H 3< S+ 0 0 11 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.763 112.7 47.5 -65.7 -27.7 11.0 13.5 9.6 71 72 A T H >< S+ 0 0 2 -4,-1.5 3,-1.9 -3,-0.2 6,-0.5 0.529 79.7 120.0 -93.7 -6.6 7.6 11.9 8.8 72 73 A K T << S+ 0 0 44 -4,-1.0 3,-0.1 -3,-0.8 4,-0.0 -0.354 85.8 10.8 -59.5 135.2 5.4 14.3 10.8 73 74 A N T 3 S+ 0 0 141 1,-0.3 2,-0.3 2,-0.0 -1,-0.3 0.711 110.7 107.3 68.0 20.6 3.0 16.0 8.4 74 75 A T S X S- 0 0 38 -3,-1.9 3,-1.4 4,-0.1 4,-0.4 -0.813 86.6-105.1-122.9 168.0 3.9 13.6 5.6 75 76 A D T 3 S+ 0 0 77 -2,-0.3 3,-0.1 1,-0.2 4,-0.1 0.538 114.9 66.0 -70.0 -4.7 2.0 10.8 4.0 76 77 A L T 3 S+ 0 0 0 -5,-0.2 71,-1.9 1,-0.1 72,-0.3 0.598 84.6 74.3 -91.2 -12.1 4.3 8.3 5.8 77 78 A A S < S- 0 0 14 -3,-1.4 10,-0.2 -6,-0.5 -1,-0.1 0.804 106.1 -91.9 -72.5 -35.1 3.0 9.2 9.3 78 79 A G - 0 0 8 -4,-0.4 -1,-0.2 67,-0.2 6,-0.1 -0.199 27.2-108.8 124.9 141.5 -0.4 7.6 9.5 79 80 A N S S+ 0 0 92 -2,-0.1 2,-0.3 65,-0.1 -1,-0.1 0.653 94.1 26.3 -77.9 -18.1 -3.8 9.1 8.6 80 81 A T S > S- 0 0 64 1,-0.1 4,-2.7 -3,-0.1 5,-0.2 -0.903 82.1-107.2-139.1 167.0 -5.2 9.4 12.2 81 82 A E H > S+ 0 0 91 -2,-0.3 4,-1.4 1,-0.2 5,-0.1 0.895 122.5 49.8 -62.2 -38.6 -4.0 9.8 15.7 82 83 A M H > S+ 0 0 34 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.927 112.4 45.7 -65.1 -46.2 -5.0 6.2 16.4 83 84 A E H > S+ 0 0 42 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.859 108.3 57.2 -66.0 -35.0 -3.2 5.0 13.3 84 85 A Q H X S+ 0 0 54 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.858 106.7 50.2 -63.2 -33.0 -0.2 7.1 14.2 85 86 A C H X S+ 0 0 3 -4,-1.4 4,-2.7 2,-0.2 -1,-0.2 0.890 108.7 51.1 -71.2 -39.6 -0.1 5.2 17.5 86 87 A H H X S+ 0 0 41 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.904 108.4 52.2 -63.9 -40.6 -0.3 1.8 15.7 87 88 A V H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.943 111.8 46.4 -59.9 -47.1 2.6 2.9 13.5 88 89 A D H X S+ 0 0 10 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.910 112.5 50.8 -60.4 -44.5 4.6 3.7 16.6 89 90 A A H X S+ 0 0 1 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.913 110.2 47.1 -62.8 -45.7 3.6 0.4 18.3 90 91 A I H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 5,-0.2 0.925 112.9 50.4 -63.5 -43.5 4.6 -1.8 15.4 91 92 A V H X S+ 0 0 0 -4,-2.2 4,-2.9 -5,-0.3 -2,-0.2 0.926 112.0 46.7 -61.2 -43.2 7.9 0.0 15.0 92 93 A D H X S+ 0 0 4 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.872 109.8 54.0 -68.2 -34.5 8.6 -0.4 18.8 93 94 A T H X S+ 0 0 15 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.918 112.7 43.5 -64.6 -41.8 7.6 -4.1 18.6 94 95 A L H X S+ 0 0 5 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.945 113.8 50.5 -66.7 -47.7 10.1 -4.7 15.8 95 96 A D H X S+ 0 0 10 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.874 105.7 57.7 -58.1 -38.5 12.8 -2.6 17.5 96 97 A D H < S+ 0 0 66 -4,-2.6 4,-0.4 2,-0.2 -1,-0.2 0.920 109.9 43.1 -59.2 -45.7 12.3 -4.6 20.7 97 98 A F H >X S+ 0 0 23 -4,-1.6 3,-1.8 1,-0.2 4,-0.5 0.941 111.7 52.4 -68.3 -46.0 13.1 -7.8 19.0 98 99 A M H >< S+ 0 0 17 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.872 105.3 57.6 -57.5 -35.4 16.0 -6.5 17.0 99 100 A S T 3< S+ 0 0 63 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.622 90.3 72.9 -70.8 -13.2 17.5 -5.2 20.3 100 101 A C T <4 S+ 0 0 70 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.750 78.4 94.6 -72.4 -24.2 17.4 -8.7 21.8 101 102 A F S << S- 0 0 9 -3,-1.1 2,-2.0 -4,-0.5 3,-0.2 -0.480 81.8-125.9 -74.4 138.3 20.4 -9.7 19.6 102 103 A P > + 0 0 23 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.432 41.9 164.1 -81.1 64.3 23.9 -9.5 21.0 103 104 A W T 3 S+ 0 0 85 -2,-2.0 -3,-0.0 1,-0.3 -4,-0.0 0.762 75.2 42.7 -53.9 -30.4 25.3 -7.3 18.2 104 105 A A T 3 S+ 0 0 89 -3,-0.2 -1,-0.3 7,-0.0 2,-0.2 0.390 78.2 135.0-100.9 3.5 28.3 -6.3 20.2 105 106 A E < - 0 0 46 -3,-1.8 6,-0.1 1,-0.2 0, 0.0 -0.345 40.7-159.5 -57.8 119.6 29.2 -9.8 21.7 106 107 A K S S+ 0 0 171 -2,-0.2 2,-0.9 1,-0.1 -1,-0.2 0.922 73.8 77.4 -66.4 -48.6 32.9 -10.3 21.4 107 108 A K > - 0 0 121 1,-0.2 4,-2.2 2,-0.1 5,-0.2 -0.548 68.0-161.7 -69.7 105.1 32.9 -14.1 21.7 108 109 A Q H > S+ 0 0 120 -2,-0.9 4,-2.9 1,-0.2 5,-0.2 0.835 84.8 57.9 -57.2 -37.5 31.7 -15.2 18.3 109 110 A D H > S+ 0 0 116 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.960 111.2 39.6 -59.3 -54.5 30.7 -18.7 19.5 110 111 A V H > S+ 0 0 49 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.870 115.6 54.2 -63.3 -38.1 28.3 -17.4 22.1 111 112 A K H X S+ 0 0 44 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.948 109.1 46.4 -61.3 -51.1 27.1 -14.7 19.7 112 113 A E H X S+ 0 0 131 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.919 112.7 51.4 -57.8 -46.1 26.3 -17.2 17.0 113 114 A Q H X S+ 0 0 105 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.937 111.0 46.1 -57.9 -50.7 24.5 -19.5 19.4 114 115 A M H X S+ 0 0 67 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.874 112.4 52.0 -62.4 -37.6 22.3 -16.7 20.8 115 116 A F H X S+ 0 0 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86.8 52.1 -62.9 -42.8 3.4 4.8 73.1 308 310 B D H > S+ 0 0 119 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.925 113.1 44.9 -61.1 -44.9 4.4 1.3 72.0 309 311 B V H > S+ 0 0 59 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.940 114.3 50.3 -63.5 -47.0 6.5 2.7 69.1 310 312 B K H X S+ 0 0 39 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.954 111.5 46.1 -55.3 -56.4 8.0 5.4 71.4 311 313 B E H X S+ 0 0 114 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.861 110.5 54.3 -56.6 -40.3 9.0 2.9 74.1 312 314 B Q H X S+ 0 0 105 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.924 110.9 44.9 -61.8 -45.5 10.5 0.5 71.6 313 315 B M H X S+ 0 0 83 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.881 111.6 53.3 -67.3 -38.2 12.7 3.2 70.1 314 316 B F H X S+ 0 0 7 -4,-2.4 4,-2.6 -5,-0.2 5,-0.2 0.958 111.1 46.3 -59.7 -50.2 13.7 4.4 73.6 315 317 B N H X S+ 0 0 66 -4,-2.7 4,-1.5 1,-0.2 5,-0.2 0.869 113.0 49.1 -61.5 -38.3 14.8 0.9 74.5 316 318 B E H X>S+ 0 0 81 -4,-2.1 4,-2.8 2,-0.2 5,-0.7 0.922 112.6 47.5 -68.4 -42.9 16.7 0.4 71.3 317 319 B L H X>S+ 0 0 21 -4,-2.7 5,-2.7 1,-0.2 4,-1.1 0.906 114.2 46.9 -64.2 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0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.912 107.8 52.6 -68.4 -40.6 11.8 14.9 18.9 683 687 D H H X S+ 0 0 33 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.900 109.2 49.6 -60.4 -41.2 14.0 15.8 21.9 684 688 D V H X S+ 0 0 0 -4,-2.3 4,-2.3 -10,-0.2 -2,-0.2 0.943 111.6 47.5 -62.6 -49.2 11.3 14.5 24.2 685 689 D D H X S+ 0 0 5 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.851 111.9 51.9 -60.3 -35.9 11.0 11.2 22.2 686 690 D A H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.899 108.4 48.4 -69.9 -42.9 14.7 10.8 22.2 687 691 D I H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.938 112.6 50.0 -63.1 -44.4 15.2 11.2 25.9 688 692 D V H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.939 112.2 46.8 -60.4 -45.6 12.4 8.7 26.5 689 693 D D H X S+ 0 0 4 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.877 109.3 54.0 -65.5 -36.0 14.0 6.2 24.1 690 694 D T H X S+ 0 0 12 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.924 113.0 44.0 -62.1 -42.9 17.5 6.6 25.7 691 695 D L H X S+ 0 0 4 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.921 113.8 49.5 -66.5 -45.1 16.0 5.9 29.1 692 696 D D H X S+ 0 0 11 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.923 107.5 55.6 -60.7 -44.1 13.9 3.0 27.7 693 697 D D H X S+ 0 0 67 -4,-3.1 4,-0.6 1,-0.2 -1,-0.2 0.919 111.8 43.3 -54.2 -47.2 17.0 1.6 26.0 694 698 D F H >X S+ 0 0 20 -4,-1.8 3,-1.4 1,-0.2 4,-0.5 0.954 114.1 47.7 -66.6 -50.1 18.9 1.5 29.3 695 699 D M H >< S+ 0 0 17 -4,-2.7 3,-1.0 1,-0.3 -1,-0.2 0.842 108.5 57.3 -59.8 -33.3 16.1 0.1 31.4 696 700 D S H 3< S+ 0 0 54 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.655 91.5 71.6 -72.4 -16.0 15.5 -2.6 28.8 697 701 D C H << S+ 0 0 73 -3,-1.4 -1,-0.2 -4,-0.6 -2,-0.2 0.739 79.1 92.4 -70.4 -24.0 19.2 -3.7 29.1 698 702 D F S << S- 0 0 7 -3,-1.0 2,-2.1 -4,-0.5 3,-0.2 -0.564 82.7-128.4 -75.5 133.1 18.3 -5.2 32.6 699 703 D P > + 0 0 31 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.440 41.3 164.0 -80.0 67.4 17.3 -8.9 32.5 700 704 D W T 3 S+ 0 0 84 -2,-2.1 -4,-0.0 1,-0.3 -3,-0.0 0.818 75.5 41.6 -54.9 -36.2 14.1 -8.4 34.5 701 705 D A T 3 S+ 0 0 85 -3,-0.2 2,-0.3 7,-0.0 -1,-0.3 0.444 82.2 126.7 -94.7 -0.1 12.7 -11.8 33.4 702 706 D E < - 0 0 60 -3,-1.3 6,-0.1 1,-0.2 -4,-0.0 -0.418 38.9-170.2 -63.1 120.6 16.0 -13.7 33.8 703 707 D K + 0 0 178 -2,-0.3 2,-1.3 1,-0.1 -1,-0.2 0.757 65.4 93.5 -81.1 -28.4 15.4 -16.8 36.1 704 708 D K > - 0 0 130 1,-0.2 4,-3.0 2,-0.1 5,-0.2 -0.547 63.7-165.0 -69.4 96.0 19.2 -17.5 36.3 705 709 D Q H > S+ 0 0 126 -2,-1.3 4,-2.9 1,-0.2 5,-0.2 0.843 84.8 48.9 -52.9 -42.1 19.9 -15.6 39.4 706 710 D D H > S+ 0 0 120 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.900 114.7 44.9 -67.9 -40.3 23.7 -15.6 38.9 707 711 D V H > S+ 0 0 59 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.875 115.7 48.9 -69.4 -37.3 23.3 -14.4 35.3 708 712 D K H X S+ 0 0 54 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.933 113.1 44.8 -67.4 -48.1 20.7 -11.8 36.4 709 713 D E H X S+ 0 0 126 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.808 110.2 56.7 -67.3 -30.2 22.8 -10.4 39.3 710 714 D Q H X S+ 0 0 100 -4,-1.7 4,-1.5 -5,-0.2 -1,-0.2 0.919 112.0 40.7 -67.7 -43.7 25.9 -10.3 37.1 711 715 D M H X S+ 0 0 60 -4,-1.7 4,-2.9 2,-0.2 5,-0.2 0.895 113.1 53.4 -73.1 -40.6 24.3 -8.1 34.5 712 716 D F H X S+ 0 0 7 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.956 112.2 45.3 -58.2 -50.3 22.5 -5.9 37.0 713 717 D N H X S+ 0 0 89 -4,-2.1 4,-2.1 1,-0.2 5,-0.3 0.845 113.4 50.6 -63.2 -33.5 25.8 -5.2 38.8 714 718 D E H X>S+ 0 0 77 -4,-1.5 4,-2.4 2,-0.2 5,-1.0 0.940 113.4 43.9 -69.9 -45.9 27.6 -4.6 35.5 715 719 D L H <>S+ 0 0 8 -4,-2.9 5,-3.3 3,-0.2 -2,-0.2 0.893 118.2 44.3 -64.5 -42.9 25.0 -2.1 34.3 716 720 D L H <5S+ 0 0 13 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.861 118.8 41.9 -71.2 -38.5 24.7 -0.3 37.6 717 721 D T H <5S+ 0 0 60 -4,-2.1 -2,-0.2 -5,-0.3 -3,-0.2 0.893 132.6 13.3 -78.8 -43.1 28.5 -0.1 38.2 718 722 D Y T X5S+ 0 0 157 -4,-2.4 4,-0.8 -5,-0.3 -3,-0.2 0.887 130.5 36.6-101.6 -52.6 29.8 0.7 34.8 719 723 D N H >> S+ 0 0 51 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.880 108.6 50.6 -52.2 -39.8 27.3 6.4 35.9 722 726 D H H < S+ 0 0 3 -4,-3.0 3,-1.8 1,-0.2 -2,-0.2 0.903 84.0 169.7 -67.4 -42.4 20.0 19.0 31.5 732 736 D G T 3< S- 0 0 18 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.1 -0.373 70.0 -34.5 62.5-142.0 22.6 21.6 32.4 733 737 D G T 3 S+ 0 0 73 -4,-0.1 -1,-0.3 -2,-0.0 -2,-0.1 0.323 105.1 123.5 -95.2 9.7 21.2 24.2 34.7 734 738 D R < - 0 0 107 -3,-1.8 6,-0.1 1,-0.1 3,-0.0 -0.240 66.2-127.7 -69.0 158.1 17.7 24.1 33.1 735 739 D E S S+ 0 0 118 4,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.884 90.0 22.0 -72.3 -41.7 14.5 23.4 35.1 736 740 D W S S- 0 0 26 3,-0.5 3,-0.1 -5,-0.1 6,-0.1 -0.840 82.3-111.3-125.2 162.4 13.3 20.6 32.8 737 741 D L S S+ 0 0 2 -2,-0.3 2,-0.4 1,-0.2 5,-0.1 0.868 103.3 29.6 -62.3 -39.2 14.9 18.2 30.3 738 742 D I S > S- 0 0 6 3,-0.3 3,-0.6 5,-0.0 -1,-0.2 -0.986 118.6 -30.5-128.0 130.4 13.3 19.8 27.2 739 743 D G T 3 S- 0 0 25 -2,-0.4 -3,-0.5 1,-0.2 -4,-0.2 -0.249 94.5 -56.1 69.4-154.8 12.2 23.4 26.8 740 744 D M T 3 S+ 0 0 136 -5,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.288 115.0 51.8-109.2 7.0 11.0 25.6 29.6 741 745 D S S < S- 0 0 34 -3,-0.6 -3,-0.3 -69,-0.0 -65,-0.1 -0.928 94.0 -78.4-140.6 164.4 8.2 23.4 30.9 742 746 D V - 0 0 9 -2,-0.3 2,-0.3 -6,-0.1 -67,-0.2 -0.293 44.5-178.7 -64.2 143.7 7.6 19.9 32.0 743 747 D T >> - 0 0 2 -69,-0.1 3,-1.3 -4,-0.1 4,-1.2 -0.862 46.6 -97.7-133.7 168.2 7.2 17.2 29.4 744 748 D W H 3> S+ 0 0 3 -71,-1.9 4,-2.2 -2,-0.3 5,-0.1 0.632 119.4 71.3 -67.3 -7.5 6.5 13.5 29.7 745 749 D A H 3> S+ 0 0 0 -72,-0.3 4,-2.0 2,-0.2 -1,-0.3 0.874 96.8 49.9 -71.6 -36.5 10.2 13.0 29.3 746 750 D D H <> S+ 0 0 0 -3,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.899 109.1 52.8 -66.7 -38.8 10.7 14.4 32.8 747 751 D F H X S+ 0 0 0 -4,-1.2 4,-2.5 1,-0.2 -2,-0.2 0.933 108.7 49.1 -59.3 -47.7 8.0 12.0 34.0 748 752 D Y H X S+ 0 0 9 -4,-2.2 4,-3.1 1,-0.2 5,-0.3 0.858 107.9 54.5 -64.3 -34.3 9.9 9.1 32.5 749 753 D W H X S+ 0 0 1 -4,-2.0 4,-2.9 2,-0.2 5,-0.3 0.957 110.5 45.2 -62.8 -48.5 13.1 10.2 34.1 750 754 D E H X S+ 0 0 1 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.896 116.0 47.7 -61.9 -40.2 11.5 10.3 37.6 751 755 D I H X S+ 0 0 6 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.946 115.5 42.3 -66.9 -50.2 9.9 6.9 36.9 752 756 D C H X S+ 0 0 7 -4,-3.1 4,-2.1 1,-0.2 3,-0.2 0.927 114.3 50.8 -64.2 -44.9 13.0 5.2 35.6 753 757 D S H X S+ 0 0 0 -4,-2.9 4,-2.7 -5,-0.3 -1,-0.2 0.842 102.5 61.7 -63.5 -33.2 15.3 6.7 38.3 754 758 D T H X S+ 0 0 24 -4,-1.6 4,-0.6 -5,-0.3 -1,-0.2 0.937 109.1 41.6 -57.4 -47.5 12.9 5.5 41.0 755 759 D T H >X S+ 0 0 13 -4,-1.4 4,-0.8 -3,-0.2 3,-0.7 0.871 112.8 53.3 -69.9 -36.4 13.5 1.9 40.0 756 760 D L H >X S+ 0 0 6 -4,-2.1 4,-2.2 1,-0.2 3,-0.9 0.905 104.0 57.3 -64.7 -38.7 17.2 2.4 39.5 757 761 D L H 3< S+ 0 0 38 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.701 94.1 67.4 -65.0 -20.5 17.5 3.8 43.0 758 762 D V H << S+ 0 0 63 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.881 115.1 27.5 -66.3 -37.1 16.0 0.6 44.4 759 763 D F H << S+ 0 0 71 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.685 134.7 31.9 -97.4 -23.0 19.1 -1.3 43.3 760 764 D K >< + 0 0 43 -4,-2.2 3,-2.1 -5,-0.1 -1,-0.2 -0.650 61.8 176.6-138.9 80.1 21.7 1.6 43.5 761 765 D P T 3 S+ 0 0 69 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.759 83.3 52.7 -52.5 -32.1 20.8 4.2 46.2 762 766 D D T > S+ 0 0 85 1,-0.2 3,-2.0 2,-0.1 4,-0.3 0.302 73.5 116.4 -91.2 9.9 23.9 6.2 45.5 763 767 D L T < S+ 0 0 10 -3,-2.1 3,-0.3 1,-0.3 -1,-0.2 0.807 84.4 32.0 -44.4 -41.4 23.1 6.5 41.8 764 768 D L T > S+ 0 0 4 -3,-0.4 3,-2.0 -4,-0.2 -1,-0.3 0.185 79.4 114.2-109.0 17.8 22.7 10.3 42.0 765 769 D D T < S+ 0 0 69 -3,-2.0 -170,-2.1 1,-0.3 -169,-0.3 0.747 87.1 41.8 -61.2 -22.6 25.2 11.3 44.8 766 770 D N T 3 S+ 0 0 105 -4,-0.3 -1,-0.3 -3,-0.3 3,-0.1 0.283 110.9 63.4-104.2 9.1 27.3 13.1 42.2 767 771 D H X> + 0 0 14 -3,-2.0 4,-1.5 1,-0.1 3,-1.2 -0.479 47.1 160.9-134.9 67.5 24.3 14.7 40.5 768 772 D P H 3> S+ 0 0 16 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.858 79.3 61.0 -54.9 -33.9 22.2 17.0 42.7 769 773 D R H 3> S+ 0 0 110 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.842 103.8 48.7 -63.6 -31.8 20.7 18.5 39.6 770 774 D L H <> S+ 0 0 1 -3,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.815 110.6 51.4 -76.4 -30.7 19.2 15.1 38.6 771 775 D V H X S+ 0 0 11 -4,-1.5 4,-2.3 -7,-0.2 -2,-0.2 0.934 108.3 51.5 -68.2 -46.9 17.9 14.7 42.1 772 776 D T H X S+ 0 0 32 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.894 106.3 54.3 -57.8 -40.5 16.2 18.1 42.0 773 777 D L H X S+ 0 0 3 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.929 107.0 51.7 -59.7 -45.4 14.5 17.2 38.6 774 778 D R H X S+ 0 0 21 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.942 112.5 45.6 -54.9 -48.6 13.1 14.1 40.3 775 779 D K H X S+ 0 0 19 -4,-2.3 4,-1.5 -216,-0.2 -1,-0.2 0.857 107.2 57.7 -65.0 -35.9 11.7 16.3 43.1 776 780 D K H X S+ 0 0 39 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.915 110.1 44.6 -62.0 -41.3 10.4 18.9 40.7 777 781 D V H >< S+ 0 0 0 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.928 112.4 50.4 -67.6 -45.4 8.3 16.2 39.0 778 782 D Q H 3< S+ 0 0 23 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.720 104.7 60.9 -65.6 -20.3 7.1 14.7 42.3 779 783 D A H 3< S+ 0 0 52 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.636 73.7 109.8 -82.1 -16.9 6.1 18.2 43.5 780 784 D I S S+ 0 0 107 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.847 104.2 44.9 -40.1 -55.5 0.2 18.5 42.5 782 786 D A H > S+ 0 0 31 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.873 117.7 45.5 -62.7 -38.4 -1.4 15.9 40.3 783 787 D V H > S+ 0 0 0 -3,-0.5 4,-3.0 2,-0.2 5,-0.2 0.934 110.5 52.0 -71.2 -46.3 1.7 13.7 40.3 784 788 D A H X S+ 0 0 40 -4,-3.3 4,-1.9 1,-0.2 -2,-0.2 0.878 109.1 52.7 -57.1 -38.0 2.2 14.0 44.0 785 789 D N H X S+ 0 0 75 -4,-2.1 4,-1.3 -5,-0.3 -1,-0.2 0.891 110.8 46.2 -66.0 -40.2 -1.4 12.9 44.5 786 790 D W H >X S+ 0 0 10 -4,-1.5 4,-2.7 2,-0.2 3,-0.5 0.948 110.7 51.7 -67.1 -48.9 -0.9 9.8 42.4 787 791 D I H 3< S+ 0 0 35 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.872 110.2 51.5 -55.2 -37.6 2.4 8.9 44.1 788 792 D K H 3< S+ 0 0 161 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.807 119.6 32.6 -71.6 -30.2 0.7 9.2 47.4 789 793 D R H << S+ 0 0 134 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.642 91.3 107.8-103.8 -14.7 -2.3 6.9 46.5 790 794 D R S < S- 0 0 26 -4,-2.7 -182,-0.0 -5,-0.1 2,-0.0 -0.222 83.7 -86.8 -64.7 152.3 -0.7 4.4 44.1 791 795 D P - 0 0 53 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.342 43.1-120.9 -58.8 134.3 -0.2 0.8 45.2 792 796 D Q + 0 0 152 -3,-0.1 2,-0.3 -185,-0.1 3,-0.1 -0.713 48.5 157.3 -83.5 109.4 3.2 0.4 46.9 793 797 D T - 0 0 33 -2,-0.8 -186,-0.1 2,-0.1 -185,-0.0 -0.905 50.1-121.3-129.3 157.7 5.2 -2.2 44.9 794 798 D K 0 0 143 -2,-0.3 -1,-0.1 -186,-0.0 -187,-0.1 0.966 360.0 360.0 -62.5 -52.4 8.9 -2.8 44.6 795 799 D L 0 0 46 -189,-0.2 -187,-2.0 -3,-0.1 -2,-0.1 -0.423 360.0 360.0-110.1 360.0 9.0 -2.3 40.9