==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 28-SEP-07 2VD1 . COMPND 2 MOLECULE: GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.HOHWY,L.SPADOLA,B.LUNDQUIST,K.VON WACHENFELDT, . 777 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35901.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 568 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 5.0 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 . 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 . 105 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 342 44.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.4 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 12 0 1 5 3 2 0 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 PARALLEL BRIDGES PER LADDER . 0 0 1 7 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 0 115 0, 0.0 2,-0.7 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 167.0 48.4 -5.1 15.0 2 3 A N - 0 0 119 26,-0.0 54,-2.4 2,-0.0 2,-0.4 -0.864 360.0-169.7 -94.6 118.6 47.1 -8.6 15.5 3 4 A Y E -A 55 0A 23 -2,-0.7 26,-2.3 24,-0.4 2,-0.4 -0.905 14.0-177.1-113.8 134.1 44.5 -9.4 12.8 4 5 A K E -Ab 54 29A 56 50,-2.6 50,-2.7 -2,-0.4 2,-0.5 -0.934 8.0-163.6-133.4 113.5 42.0 -12.4 12.6 5 6 A L E -Ab 53 30A 0 24,-2.7 26,-1.6 -2,-0.4 2,-0.4 -0.787 4.8-167.3 -95.8 130.8 39.8 -12.8 9.6 6 7 A T E +Ab 52 31A 4 46,-2.4 46,-1.4 -2,-0.5 2,-0.2 -0.980 28.6 120.7-121.6 127.2 36.8 -15.2 9.8 7 8 A Y E - b 0 32A 19 24,-1.4 26,-2.4 -2,-0.4 5,-0.0 -0.893 62.2 -71.1-159.2-177.0 34.7 -16.3 6.8 8 9 A F E - b 0 33A 44 -2,-0.2 2,-2.1 24,-0.2 26,-0.2 -0.292 62.0 -86.0 -76.3 172.7 33.7 -19.6 5.0 9 10 A N S S+ 0 0 87 24,-0.8 2,-0.3 23,-0.1 -1,-0.1 -0.606 100.5 98.9 -76.7 81.5 36.3 -21.6 3.0 10 11 A M S S- 0 0 59 -2,-2.1 4,-0.1 1,-0.2 5,-0.0 -0.987 79.1-127.9-164.0 152.3 35.5 -19.4 0.1 11 12 A R S >> S+ 0 0 20 187,-2.7 4,-2.1 -2,-0.3 3,-1.1 0.977 74.0 113.2 -67.9 -66.6 36.8 -16.4 -1.9 12 13 A G T 34 S- 0 0 28 1,-0.2 4,-0.3 2,-0.2 3,-0.3 0.076 91.9 -18.0 38.8-133.2 33.4 -14.6 -1.7 13 14 A R T 34 S+ 0 0 73 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.552 135.0 59.9 -81.7 -9.2 33.1 -11.5 0.3 14 15 A A T X> S+ 0 0 0 -3,-1.1 4,-1.7 1,-0.1 3,-1.0 0.820 83.9 79.6 -85.5 -27.6 36.3 -12.1 2.2 15 16 A E H 3X S+ 0 0 0 -4,-2.1 4,-2.3 -3,-0.3 5,-0.2 0.773 85.3 58.1 -55.6 -36.8 38.6 -12.2 -0.8 16 17 A I H 3> S+ 0 0 1 -4,-0.3 4,-1.6 1,-0.2 -1,-0.3 0.917 109.0 46.9 -59.5 -43.4 38.9 -8.4 -1.2 17 18 A I H <> S+ 0 0 0 -3,-1.0 4,-2.4 -4,-0.4 5,-0.2 0.910 109.0 55.0 -62.8 -43.4 40.3 -8.2 2.3 18 19 A R H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.897 107.6 49.5 -57.8 -40.3 42.7 -11.1 1.6 19 20 A Y H X S+ 0 0 1 -4,-2.3 4,-3.3 2,-0.2 -1,-0.2 0.881 110.2 51.2 -64.1 -42.5 44.2 -9.2 -1.4 20 21 A I H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.920 110.5 46.6 -63.3 -48.3 44.6 -6.1 0.6 21 22 A F H <>S+ 0 0 0 -4,-2.4 5,-2.7 2,-0.2 4,-0.4 0.956 116.1 47.7 -57.0 -50.6 46.5 -7.8 3.4 22 23 A A H ><5S+ 0 0 20 -4,-2.3 3,-1.0 -5,-0.2 -2,-0.2 0.935 114.4 44.1 -55.2 -53.8 48.6 -9.6 0.7 23 24 A Y H 3<5S+ 0 0 82 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.847 117.3 44.7 -62.6 -39.3 49.4 -6.4 -1.3 24 25 A L T 3<5S- 0 0 44 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.400 109.8-124.3 -86.7 1.3 50.2 -4.3 1.8 25 26 A D T < 5 + 0 0 125 -3,-1.0 2,-0.5 -4,-0.4 -3,-0.2 0.927 55.0 156.6 56.0 48.4 52.2 -7.2 3.3 26 27 A I < - 0 0 47 -5,-2.7 -1,-0.2 -6,-0.2 2,-0.2 -0.934 37.9-131.4-107.6 127.7 50.1 -7.3 6.5 27 28 A Q + 0 0 150 -2,-0.5 -24,-0.4 -26,-0.1 2,-0.3 -0.530 36.9 155.3 -81.6 144.5 50.1 -10.6 8.4 28 29 A Y - 0 0 47 -2,-0.2 2,-0.6 -26,-0.1 -24,-0.2 -0.988 46.5-103.4-161.7 157.4 46.8 -12.1 9.6 29 30 A E E -b 4 0A 102 -26,-2.3 -24,-2.7 -2,-0.3 2,-1.2 -0.798 27.9-152.2 -88.6 125.6 45.2 -15.3 10.5 30 31 A D E -b 5 0A 43 -2,-0.6 2,-0.5 -26,-0.2 -24,-0.1 -0.673 18.9-172.4 -97.6 78.2 43.0 -16.5 7.7 31 32 A H E -b 6 0A 51 -26,-1.6 -24,-1.4 -2,-1.2 2,-0.4 -0.607 3.5-171.4 -78.4 119.8 40.5 -18.4 9.7 32 33 A R E -b 7 0A 44 -2,-0.5 2,-0.3 -26,-0.2 -24,-0.2 -0.934 6.2-160.0-110.2 131.6 38.1 -20.4 7.5 33 34 A I E -b 8 0A 2 -26,-2.4 -24,-0.8 -2,-0.4 2,-0.2 -0.796 11.2-132.2-110.9 156.4 35.1 -22.1 9.0 34 35 A E > - 0 0 144 -2,-0.3 3,-2.3 -26,-0.2 4,-0.4 -0.662 39.8 -96.4 -98.9 160.4 32.8 -24.9 7.9 35 36 A Q G > S+ 0 0 138 1,-0.3 3,-1.5 -2,-0.2 -1,-0.1 0.793 122.1 63.3 -44.3 -37.3 29.0 -24.7 8.1 36 37 A A G 3 S+ 0 0 83 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.770 100.7 50.4 -61.8 -29.8 29.1 -26.7 11.4 37 38 A D G <> S+ 0 0 71 -3,-2.3 4,-1.7 1,-0.1 -1,-0.3 0.464 95.2 81.4 -87.4 -1.6 31.0 -23.9 13.1 38 39 A W H <> S+ 0 0 41 -3,-1.5 4,-4.1 -4,-0.4 5,-0.3 0.992 85.6 45.7 -74.2 -63.0 28.5 -21.2 11.9 39 40 A P H > S+ 0 0 93 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.857 116.0 51.7 -47.1 -38.3 25.5 -21.3 14.3 40 41 A E H 4 S+ 0 0 133 -4,-0.4 -2,-0.2 2,-0.2 4,-0.2 0.935 119.0 33.9 -62.1 -50.9 28.0 -21.3 17.1 41 42 A I H >X S+ 0 0 38 -4,-1.7 3,-1.5 -3,-0.2 4,-0.5 0.855 110.3 64.1 -76.4 -37.6 29.9 -18.3 15.8 42 43 A K H >< S+ 0 0 86 -4,-4.1 3,-1.8 1,-0.3 6,-0.3 0.897 96.0 58.3 -53.9 -45.7 26.9 -16.5 14.4 43 44 A S T 3< S+ 0 0 98 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.596 102.5 53.8 -64.6 -15.0 25.3 -16.0 17.8 44 45 A T T <4 S+ 0 0 95 -3,-1.5 -1,-0.3 -4,-0.2 -2,-0.2 0.560 90.5 97.1 -93.1 -10.0 28.4 -14.1 19.1 45 46 A L S << S- 0 0 19 -3,-1.8 3,-0.4 -4,-0.5 5,-0.0 -0.714 71.3-142.2 -88.9 123.6 28.2 -11.7 16.2 46 47 A P S S+ 0 0 71 0, 0.0 286,-0.2 0, 0.0 -1,-0.1 0.766 105.7 21.0 -48.1 -34.4 26.4 -8.3 16.7 47 48 A F S S- 0 0 11 2,-0.2 3,-0.1 -5,-0.0 281,-0.1 0.384 100.8-126.8-120.3 1.8 25.0 -8.5 13.2 48 49 A G + 0 0 9 -3,-0.4 2,-0.3 -6,-0.3 -6,-0.1 0.688 68.5 111.2 65.0 23.3 25.2 -12.3 12.5 49 50 A K - 0 0 134 2,-0.1 -2,-0.2 -7,-0.1 -1,-0.2 -0.956 55.9 -99.0-132.0 149.6 27.1 -12.0 9.2 50 51 A I S S+ 0 0 21 -2,-0.3 2,-0.2 11,-0.1 -43,-0.1 -0.870 78.9 54.9-117.9 157.6 30.5 -12.8 7.8 51 52 A P + 0 0 5 0, 0.0 11,-0.7 0, 0.0 2,-0.3 0.399 63.0 165.7 -70.7 165.7 33.2 -11.8 7.1 52 53 A I E -AC 6 61A 6 -46,-1.4 -46,-2.4 9,-0.2 2,-0.4 -0.931 21.8-150.9-138.4 155.8 34.3 -10.2 10.3 53 54 A L E -AC 5 60A 0 7,-2.5 7,-3.4 -2,-0.3 2,-0.5 -1.000 3.4-153.1-130.4 131.1 37.8 -9.1 11.3 54 55 A E E -AC 4 59A 59 -50,-2.7 -50,-2.6 -2,-0.4 2,-0.5 -0.920 11.0-172.5-103.8 129.4 39.1 -9.0 14.9 55 56 A V E > S-AC 3 58A 5 3,-3.0 3,-1.9 -2,-0.5 -52,-0.2 -0.968 76.3 -24.1-123.5 110.0 41.8 -6.5 15.5 56 57 A D T 3 S- 0 0 103 -54,-2.4 -1,-0.1 -2,-0.5 -53,-0.1 0.935 128.5 -50.2 48.8 49.4 43.4 -6.7 18.9 57 58 A G T 3 S+ 0 0 66 -55,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.237 113.8 116.8 78.7 -13.3 40.2 -8.3 20.2 58 59 A L E < -C 55 0A 101 -3,-1.9 -3,-3.0 1,-0.0 2,-0.4 -0.773 61.4-134.6 -89.5 129.5 37.8 -5.7 18.8 59 60 A T E -C 54 0A 57 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.735 20.1-170.7 -91.9 133.1 35.5 -7.1 16.1 60 61 A L E -C 53 0A 0 -7,-3.4 -7,-2.5 -2,-0.4 2,-0.2 -0.884 5.6-170.4-118.7 148.4 34.9 -5.3 12.8 61 62 A H E +C 52 0A 23 -2,-0.3 -9,-0.2 -9,-0.2 227,-0.1 -0.796 43.4 66.3-134.2 175.7 32.2 -6.3 10.3 62 63 A Q > - 0 0 21 -11,-0.7 4,-2.7 -2,-0.2 5,-0.2 0.879 65.8-128.6 71.3 108.7 31.1 -5.4 6.6 63 64 A S H > S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.825 106.2 41.6 -52.7 -42.4 33.7 -6.5 4.0 64 65 A L H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.815 112.5 53.6 -79.0 -34.3 33.9 -3.2 2.2 65 66 A A H > S+ 0 0 0 -3,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.924 114.4 44.0 -62.7 -42.9 34.0 -1.1 5.4 66 67 A I H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.921 112.2 51.2 -67.5 -47.8 36.9 -3.4 6.5 67 68 A A H X S+ 0 0 0 -4,-2.5 4,-1.5 -5,-0.2 -2,-0.2 0.907 110.8 48.7 -56.8 -43.6 38.7 -3.2 3.1 68 69 A R H X S+ 0 0 25 -4,-2.4 4,-0.7 1,-0.2 3,-0.3 0.933 109.2 54.1 -63.4 -41.1 38.4 0.6 3.2 69 70 A Y H >< S+ 0 0 39 -4,-1.9 3,-0.8 1,-0.2 -2,-0.2 0.899 108.4 49.0 -55.4 -45.9 39.8 0.6 6.7 70 71 A L H 3< S+ 0 0 10 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.752 110.7 49.2 -69.4 -29.5 42.8 -1.4 5.6 71 72 A T H >< S+ 0 0 2 -4,-1.5 3,-1.7 -3,-0.3 6,-0.5 0.452 79.2 131.1 -89.9 -2.0 43.7 0.8 2.7 72 73 A K T << S+ 0 0 68 -3,-0.8 3,-0.1 -4,-0.7 4,-0.1 -0.303 80.5 4.4 -55.6 127.8 43.5 4.0 4.7 73 74 A N T 3 S+ 0 0 130 1,-0.3 2,-0.3 5,-0.1 -1,-0.3 0.762 109.1 106.8 67.4 27.5 46.5 6.2 4.1 74 75 A T S X S- 0 0 39 -3,-1.7 3,-1.2 4,-0.1 4,-0.3 -0.866 83.7-112.0-125.5 162.8 48.0 3.9 1.5 75 76 A D G > S+ 0 0 111 -2,-0.3 3,-1.2 1,-0.2 69,-0.1 0.769 111.1 73.2 -67.0 -23.4 48.1 4.4 -2.3 76 77 A L G 3 S+ 0 0 2 1,-0.2 71,-2.3 70,-0.1 72,-0.3 0.705 89.3 62.7 -58.2 -24.8 45.6 1.6 -2.7 77 78 A A G < S- 0 0 10 -3,-1.2 -1,-0.2 -6,-0.5 -2,-0.2 0.743 122.4 -83.2 -73.4 -27.5 42.9 3.9 -1.4 78 79 A G < - 0 0 2 -3,-1.2 -1,-0.2 -4,-0.3 6,-0.1 -0.171 33.0-109.4 120.5 137.4 43.1 6.5 -4.1 79 80 A N S S+ 0 0 61 -2,-0.1 2,-0.3 65,-0.1 -1,-0.1 0.743 96.4 24.5 -71.7 -29.8 45.5 9.4 -4.4 80 81 A T S > S- 0 0 62 -3,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.858 85.8-106.4-130.9 165.6 43.1 12.3 -3.7 81 82 A E H > S+ 0 0 91 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.816 123.0 54.6 -64.1 -29.0 39.8 12.5 -1.8 82 83 A M H > S+ 0 0 34 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.941 110.1 45.5 -67.5 -45.3 38.1 12.8 -5.2 83 84 A E H > S+ 0 0 37 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.873 108.0 56.7 -63.8 -38.2 39.8 9.6 -6.4 84 85 A Q H X S+ 0 0 44 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.880 107.1 50.6 -60.3 -36.7 38.9 7.9 -3.1 85 86 A C H X S+ 0 0 1 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.890 110.7 46.9 -66.6 -44.1 35.3 8.8 -3.9 86 87 A H H X S+ 0 0 38 -4,-1.9 4,-2.8 2,-0.2 5,-0.2 0.887 112.3 51.6 -66.2 -41.0 35.5 7.3 -7.4 87 88 A V H X S+ 0 0 0 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.964 112.5 45.3 -57.3 -51.3 37.2 4.2 -5.9 88 89 A D H X S+ 0 0 4 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.884 113.7 50.5 -59.2 -38.5 34.3 3.9 -3.4 89 90 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.922 110.3 47.1 -68.1 -46.6 31.7 4.5 -6.2 90 91 A I H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.892 111.6 53.5 -60.8 -40.6 33.2 1.8 -8.5 91 92 A V H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.893 110.9 44.2 -63.0 -41.9 33.3 -0.6 -5.6 92 93 A D H X S+ 0 0 5 -4,-2.0 4,-3.5 2,-0.2 5,-0.2 0.847 110.1 55.8 -72.9 -34.6 29.6 -0.2 -4.7 93 94 A T H X S+ 0 0 15 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.933 112.6 41.8 -60.9 -47.5 28.5 -0.4 -8.3 94 95 A L H X S+ 0 0 5 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.900 116.7 48.9 -63.3 -43.0 30.2 -3.7 -8.6 95 96 A D H X S+ 0 0 6 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.914 107.4 54.2 -67.0 -43.2 28.9 -4.8 -5.2 96 97 A D H < S+ 0 0 66 -4,-3.5 4,-0.2 1,-0.2 -1,-0.2 0.920 111.4 47.9 -54.4 -43.4 25.3 -3.7 -6.0 97 98 A F H >< S+ 0 0 18 -4,-1.8 3,-1.5 -5,-0.2 4,-0.3 0.913 109.1 49.8 -66.8 -43.6 25.6 -5.9 -9.1 98 99 A M H >< S+ 0 0 15 -4,-2.3 3,-1.3 1,-0.3 -1,-0.2 0.821 103.6 61.8 -64.4 -31.6 27.0 -9.0 -7.3 99 100 A S T 3< S+ 0 0 66 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.569 89.1 72.5 -69.1 -11.5 24.2 -8.8 -4.7 100 101 A C T < S+ 0 0 62 -3,-1.5 -1,-0.2 -4,-0.2 -2,-0.2 0.700 78.6 92.4 -74.7 -22.9 21.7 -9.3 -7.6 101 102 A F S < S- 0 0 7 -3,-1.3 2,-2.0 -4,-0.3 3,-0.2 -0.600 80.6-130.9 -77.9 131.5 22.7 -12.9 -7.8 102 103 A P > + 0 0 22 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.499 38.7 166.6 -78.5 70.0 20.6 -15.4 -5.7 103 104 A W T 3 S+ 0 0 87 -2,-2.0 -4,-0.0 1,-0.3 -3,-0.0 0.789 73.9 44.8 -56.0 -31.3 23.6 -17.1 -4.2 104 105 A A T 3 S+ 0 0 93 -3,-0.2 -1,-0.3 7,-0.0 7,-0.0 0.506 77.3 137.4 -94.3 -6.3 21.5 -18.8 -1.6 105 106 A E < - 0 0 69 -3,-1.3 6,-0.0 1,-0.2 0, 0.0 -0.157 37.5-163.2 -49.7 123.0 18.6 -20.0 -3.8 106 107 A K S S+ 0 0 191 1,-0.1 2,-0.9 5,-0.0 -1,-0.2 0.748 70.5 82.4 -79.7 -28.5 17.7 -23.6 -2.9 107 108 A K > - 0 0 136 1,-0.2 4,-2.7 2,-0.0 3,-0.2 -0.724 67.5-159.0 -85.4 105.9 15.8 -24.3 -6.2 108 109 A Q H > S+ 0 0 168 -2,-0.9 4,-2.5 1,-0.2 -1,-0.2 0.816 88.9 50.4 -53.2 -40.8 18.4 -25.2 -8.7 109 110 A D H > S+ 0 0 92 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.927 112.3 46.4 -67.1 -43.8 16.2 -24.4 -11.7 110 111 A V H > S+ 0 0 51 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.934 112.9 50.8 -61.6 -47.0 15.3 -20.9 -10.4 111 112 A K H X S+ 0 0 65 -4,-2.7 4,-3.0 2,-0.2 5,-0.2 0.960 111.7 47.3 -55.3 -52.7 18.9 -20.2 -9.5 112 113 A E H X 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4,-2.9 1,-0.2 -1,-0.2 0.863 111.1 54.9 -78.9 -36.3 27.3 6.6 0.1 264 66 B A H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.936 114.3 42.5 -56.5 -49.1 30.5 7.1 -1.9 265 67 B I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.940 113.1 51.6 -63.2 -50.2 29.5 10.8 -2.2 266 68 B A H X S+ 0 0 0 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.898 111.0 48.9 -53.0 -44.4 28.3 11.0 1.5 267 69 B R H X S+ 0 0 13 -4,-2.9 4,-0.5 2,-0.2 -1,-0.2 0.885 110.3 51.6 -64.3 -40.1 31.7 9.6 2.6 268 70 B Y H >< S+ 0 0 46 -4,-1.8 3,-0.9 1,-0.2 -2,-0.2 0.915 109.1 49.0 -63.7 -45.5 33.5 12.1 0.4 269 71 B L H 3< S+ 0 0 13 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.749 113.4 48.0 -66.4 -23.9 31.7 15.2 1.8 270 72 B T H >< S+ 0 0 2 -4,-1.2 3,-1.6 -5,-0.2 6,-0.4 0.423 80.2 120.6 -98.2 -4.1 32.3 14.1 5.4 271 73 B K T << S+ 0 0 34 -3,-0.9 3,-0.1 -4,-0.5 4,-0.1 -0.389 87.7 6.5 -57.9 137.2 36.1 13.4 4.9 272 74 B N T 3 S+ 0 0 133 1,-0.2 2,-0.3 -2,-0.1 -1,-0.3 0.780 111.4 111.0 56.8 25.7 38.0 15.6 7.4 273 75 B T S X S- 0 0 38 -3,-1.6 3,-1.4 4,-0.1 -1,-0.2 -0.844 84.4-108.0-121.8 167.4 34.8 16.8 9.0 274 76 B D T 3 S+ 0 0 83 -2,-0.3 -4,-0.1 1,-0.3 -3,-0.1 0.509 113.8 69.7 -70.4 -8.2 33.3 16.1 12.5 275 77 B L T 3 S+ 0 0 0 -5,-0.2 71,-1.9 70,-0.1 72,-0.3 0.564 85.7 83.5 -82.0 -12.5 30.7 13.9 10.9 276 78 B A S < S- 0 0 12 -3,-1.4 7,-0.1 -6,-0.4 -5,-0.1 -0.484 101.8 -82.6 -82.2 160.6 33.4 11.3 10.1 277 79 B G - 0 0 6 -2,-0.1 -1,-0.2 1,-0.1 6,-0.1 -0.254 33.5-127.4 -59.5 157.9 34.4 8.9 12.8 278 80 B N S S+ 0 0 91 65,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.598 90.4 31.7 -84.9 -17.5 37.0 10.2 15.4 279 81 B T S > S- 0 0 71 1,-0.1 4,-1.9 0, 0.0 5,-0.1 -0.830 89.1-108.1-128.1 170.0 39.4 7.3 15.0 280 82 B E H > S+ 0 0 100 -2,-0.3 4,-1.2 2,-0.2 -3,-0.1 0.926 124.0 48.8 -65.2 -40.5 40.3 5.1 12.0 281 83 B M H >> S+ 0 0 37 1,-0.2 4,-2.0 2,-0.2 3,-0.5 0.920 109.0 51.6 -64.4 -45.9 38.5 2.2 13.7 282 84 B E H 3> S+ 0 0 34 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.846 105.6 55.9 -56.4 -38.3 35.5 4.5 14.4 283 85 B Q H 3X S+ 0 0 55 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.827 106.4 52.1 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5.8 -2.4 -11.7 306 108 B K S > S- 0 0 140 1,-0.2 4,-2.0 2,-0.0 5,-0.1 -0.630 70.7-159.9 -72.5 103.7 3.6 -5.2 -10.6 307 109 B Q H > S+ 0 0 104 -2,-0.9 4,-2.6 1,-0.2 -1,-0.2 0.792 84.9 52.6 -58.8 -34.7 1.9 -3.7 -7.5 308 110 B D H > S+ 0 0 109 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.940 111.0 45.5 -68.4 -49.7 0.8 -7.0 -5.9 309 111 B V H > S+ 0 0 41 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.858 114.9 50.7 -56.8 -41.3 4.3 -8.6 -6.1 310 112 B K H X S+ 0 0 48 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.949 110.3 47.2 -65.4 -52.3 5.7 -5.3 -4.7 311 113 B E H X S+ 0 0 100 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.885 113.5 49.9 -55.4 -43.4 3.3 -5.1 -1.8 312 114 B Q H X S+ 0 0 113 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.907 111.5 46.0 -63.8 -48.0 4.0 -8.7 -0.9 313 115 B M H X S+ 0 0 80 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.890 114.2 50.6 -63.1 -41.3 7.8 -8.3 -1.0 314 116 B F H X S+ 0 0 12 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.940 110.3 48.2 -59.8 -49.1 7.4 -5.1 1.1 315 117 B N H X S+ 0 0 95 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.942 112.2 50.2 -57.1 -50.8 5.2 -6.9 3.7 316 118 B E H X>S+ 0 0 80 -4,-2.5 4,-3.4 2,-0.2 5,-0.6 0.921 114.2 42.4 -50.6 -57.6 7.6 -9.8 3.9 317 119 B L H X>S+ 0 0 23 -4,-2.3 5,-2.8 1,-0.2 4,-1.5 0.912 118.5 44.3 -61.0 -48.2 10.7 -7.6 4.5 318 120 B L H <5S+ 0 0 7 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.877 122.9 37.7 -62.9 -39.7 9.1 -5.2 6.9 319 121 B T H <5S+ 0 0 78 -4,-2.9 -2,-0.2 -5,-0.3 -3,-0.2 0.868 129.4 25.9 -84.5 -38.8 7.4 -8.0 8.8 320 122 B Y H <5S+ 0 0 142 -4,-3.4 -3,-0.2 -5,-0.3 4,-0.2 0.787 132.2 23.9 -99.5 -32.0 10.0 -10.8 8.9 321 123 B N T >X S+ 0 0 47 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.856 105.5 51.4 -54.1 -38.2 12.4 -6.4 13.4 324 126 B H H <> S+ 0 0 127 -3,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.866 108.0 51.1 -68.3 -36.1 15.7 -8.4 13.6 325 127 B L H X S+ 0 0 16 -4,-1.4 4,-2.9 -3,-0.3 5,-0.2 0.901 107.8 53.0 -65.6 -43.0 17.7 -5.4 12.3 326 128 B M H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.814 109.2 50.2 -62.8 -30.9 16.1 -3.2 14.9 327 129 B Q H X S+ 0 0 99 -4,-1.3 4,-2.7 -5,-0.2 5,-0.3 0.939 110.8 47.7 -72.3 -46.4 17.2 -5.8 17.5 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