==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 03-DEC-11 3UWW . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.MUKHERJEE,A.ROYCHOWDHURY,D.DUTTA,A.K.DAS . 505 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19961.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 363 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 74 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 39 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 34.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.0 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 2 3 6 1 0 0 4 0 2 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 0 10 2 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 2 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 0 A S 0 0 125 0, 0.0 3,-0.3 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 -38.2 21.0 24.1 27.2 2 1 A M + 0 0 146 1,-0.4 2,-0.6 2,-0.0 205,-0.0 0.978 360.0 25.3 -63.4 -58.5 22.4 20.9 25.7 3 2 A R S S- 0 0 34 206,-0.0 -1,-0.4 3,-0.0 3,-0.1 -0.961 105.0-126.0 -98.5 112.8 19.1 20.3 23.9 4 3 A T - 0 0 39 -2,-0.6 32,-0.1 -3,-0.3 31,-0.1 -0.426 26.1-112.4 -63.7 122.8 17.7 23.8 23.6 5 4 A P - 0 0 17 0, 0.0 32,-3.2 0, 0.0 2,-0.4 -0.230 32.9-160.3 -53.1 141.4 14.2 24.0 25.1 6 5 A I E -ab 37 233A 0 226,-1.9 228,-1.3 30,-0.2 2,-0.6 -0.947 11.8-171.8-134.8 113.2 11.4 24.6 22.5 7 6 A I E -ab 38 234A 0 30,-2.8 32,-2.7 -2,-0.4 2,-0.6 -0.919 8.9-175.1-102.8 115.7 7.9 25.9 23.3 8 7 A A E -ab 39 235A 0 226,-2.5 228,-2.3 -2,-0.6 2,-0.6 -0.953 14.0-149.8-113.6 116.2 5.6 25.7 20.3 9 8 A G E -ab 40 236A 0 30,-3.2 32,-3.7 -2,-0.6 2,-0.9 -0.771 6.6-155.4 -83.5 117.5 2.1 27.2 20.7 10 9 A N E -a 41 0A 2 226,-2.8 230,-0.2 -2,-0.6 32,-0.1 -0.837 11.5-176.5 -94.2 99.0 -0.4 25.4 18.5 11 10 A W - 0 0 1 30,-2.0 317,-0.2 -2,-0.9 -1,-0.1 0.610 19.8-168.5 -66.9 -13.0 -3.2 27.9 17.9 12 11 A K - 0 0 41 29,-0.4 2,-1.6 1,-0.2 -1,-0.2 -0.196 62.1 -18.5 48.3-144.8 -5.1 25.2 15.9 13 12 A M B S+I 328 0B 2 315,-2.0 315,-1.5 -3,-0.1 2,-0.3 -0.518 106.9 117.0 -91.6 72.8 -8.0 26.7 14.0 14 13 A N + 0 0 31 -2,-1.6 313,-0.1 313,-0.2 -3,-0.1 -0.969 42.7 29.2-138.4 153.1 -8.3 30.0 15.9 15 14 A K - 0 0 37 -2,-0.3 320,-0.2 27,-0.1 2,-0.1 0.486 62.9-107.6 82.4 140.1 -8.0 33.8 15.3 16 15 A T > - 0 0 11 321,-0.1 4,-1.9 1,-0.1 5,-0.1 -0.428 43.3-100.2 -78.3 168.7 -8.6 36.1 12.4 17 16 A V H > S+ 0 0 2 321,-0.3 4,-2.1 1,-0.2 3,-0.2 0.942 126.8 52.9 -54.7 -49.1 -5.5 37.7 10.7 18 17 A Q H > S+ 0 0 93 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.897 108.1 49.7 -53.9 -44.5 -6.1 40.9 12.6 19 18 A E H > S+ 0 0 96 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.830 107.2 54.5 -67.8 -32.6 -6.2 38.9 15.9 20 19 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 -3,-0.2 -1,-0.2 0.900 109.9 48.2 -62.9 -40.3 -2.9 37.2 15.0 21 20 A K H X S+ 0 0 70 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.897 107.2 54.6 -67.6 -41.4 -1.4 40.7 14.5 22 21 A D H X S+ 0 0 84 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.886 107.7 52.9 -57.5 -41.9 -2.8 42.0 17.9 23 22 A F H >X S+ 0 0 8 -4,-1.7 4,-0.8 2,-0.2 3,-0.6 0.946 112.8 39.6 -59.3 -56.9 -1.1 39.0 19.6 24 23 A V H 3< S+ 0 0 1 -4,-1.8 3,-0.5 1,-0.2 35,-0.4 0.850 113.6 55.5 -67.5 -33.6 2.5 39.6 18.2 25 24 A N H 3< S+ 0 0 82 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.709 110.5 47.6 -66.9 -22.0 2.2 43.3 18.6 26 25 A A H << S+ 0 0 62 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.575 82.6 116.6 -97.8 -12.2 1.4 42.9 22.2 27 26 A L < - 0 0 19 -4,-0.8 32,-0.3 -3,-0.5 3,-0.1 -0.324 55.5-143.1 -63.0 133.6 4.1 40.4 23.2 28 27 A P - 0 0 66 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.154 52.6 -46.2 -77.1-174.1 6.7 41.7 25.7 29 28 A T - 0 0 138 30,-0.1 3,-0.1 1,-0.1 0, 0.0 -0.371 65.5-145.6 -56.7 125.1 10.4 40.9 25.6 30 29 A L - 0 0 16 30,-0.4 3,-0.1 1,-0.1 -1,-0.1 -0.568 26.6 -85.8 -91.7 157.4 10.7 37.2 24.9 31 30 A P - 0 0 18 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 -0.181 57.2 -85.9 -55.8 155.2 13.5 35.0 26.4 32 31 A D >> - 0 0 94 1,-0.1 4,-2.3 -3,-0.1 3,-1.5 -0.406 35.6-122.8 -64.3 141.7 16.8 34.8 24.4 33 32 A S T 34 S+ 0 0 48 1,-0.3 -1,-0.1 2,-0.2 28,-0.0 0.749 109.9 61.0 -62.7 -27.2 16.7 32.1 21.7 34 33 A K T 34 S+ 0 0 165 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.745 112.6 38.4 -66.9 -28.7 19.8 30.3 23.1 35 34 A E T <4 S+ 0 0 89 -3,-1.5 2,-0.4 1,-0.3 -2,-0.2 0.889 133.3 4.1 -89.6 -50.0 17.8 29.7 26.4 36 35 A V < - 0 0 1 -4,-2.3 2,-0.6 -32,-0.1 -1,-0.3 -0.979 64.3-137.7-141.4 127.6 14.3 29.0 25.0 37 36 A E E -a 6 0A 14 -32,-3.2 -30,-2.8 -2,-0.4 2,-0.5 -0.760 22.5-156.7 -82.7 119.2 13.1 28.6 21.5 38 37 A S E +a 7 0A 3 -2,-0.6 25,-3.0 23,-0.4 2,-0.4 -0.878 17.1 174.3-102.3 121.9 9.7 30.4 21.2 39 38 A V E -ac 8 63A 0 -32,-2.7 -30,-3.2 -2,-0.5 2,-0.5 -0.990 21.7-161.9-132.8 135.1 7.4 29.3 18.3 40 39 A I E -ac 9 64A 0 23,-2.2 25,-3.3 -2,-0.4 2,-0.7 -0.980 10.8-158.7-110.4 123.7 3.8 30.1 17.3 41 40 A C E +ac 10 65A 0 -32,-3.7 -30,-2.0 -2,-0.5 -29,-0.4 -0.901 26.2 175.0-104.5 108.2 2.2 27.6 15.0 42 41 A A E - c 0 66A 0 23,-2.1 25,-0.5 -2,-0.7 5,-0.1 -0.676 37.0 -81.4-118.4 160.0 -0.6 29.3 13.2 43 42 A P >> - 0 0 6 0, 0.0 3,-2.1 0, 0.0 4,-0.6 -0.291 46.8-113.2 -53.4 145.4 -3.2 28.8 10.4 44 43 A A H >> S+ 0 0 15 1,-0.3 3,-0.7 2,-0.2 4,-0.5 0.786 114.6 65.3 -52.6 -32.5 -1.8 29.3 6.9 45 44 A I H 34 S+ 0 0 1 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.729 105.8 44.0 -64.8 -22.3 -4.0 32.4 6.4 46 45 A Q H <> S+ 0 0 0 -3,-2.1 4,-2.3 1,-0.1 -1,-0.2 0.561 87.9 88.5 -98.3 -13.4 -2.1 34.2 9.2 47 46 A L H S+ 0 0 9 -4,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.855 116.5 49.2 -57.2 -39.9 1.1 38.8 8.6 50 49 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.947 112.3 44.6 -70.0 -49.2 3.0 37.0 11.4 51 50 A T H X S+ 0 0 8 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.900 114.7 51.4 -61.9 -39.1 6.3 36.5 9.5 52 51 A T H X S+ 0 0 48 -4,-2.2 4,-1.8 -5,-0.3 -1,-0.2 0.919 107.1 52.5 -61.7 -46.9 6.1 40.1 8.3 53 52 A A H <>S+ 0 0 8 -4,-2.2 5,-2.2 1,-0.2 4,-0.3 0.892 111.9 45.8 -57.7 -42.1 5.5 41.4 11.9 54 53 A V H ><5S+ 0 0 37 -4,-1.9 3,-1.3 1,-0.2 -1,-0.2 0.905 110.7 53.0 -69.2 -43.1 8.6 39.6 13.1 55 54 A K H 3<5S+ 0 0 143 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.798 106.7 54.6 -57.2 -31.4 10.6 40.9 10.1 56 55 A E T 3<5S- 0 0 155 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.469 129.5 -91.2 -88.3 -3.0 9.6 44.4 11.0 57 56 A G T < 5S+ 0 0 55 -3,-1.3 3,-0.5 1,-0.4 -3,-0.2 0.362 80.3 131.7 116.4 -4.7 10.8 44.2 14.6 58 57 A K S S- 0 0 12 -35,-0.4 3,-2.3 -32,-0.3 -1,-0.2 0.858 88.2-140.5 44.3 57.2 8.4 40.0 19.2 60 59 A Q T 3 S+ 0 0 175 -3,-0.5 -30,-0.4 1,-0.3 -1,-0.2 -0.184 80.7 18.4 -55.0 127.9 12.1 39.7 18.6 61 60 A G T 3 S+ 0 0 33 1,-0.3 -23,-0.4 -3,-0.2 -1,-0.3 0.175 88.1 138.5 98.0 -16.1 13.3 36.1 18.5 62 61 A L < - 0 0 4 -3,-2.3 2,-0.4 -4,-0.2 -1,-0.3 -0.415 40.4-150.8 -65.6 130.8 9.9 34.6 17.9 63 62 A E E -c 39 0A 53 -25,-3.0 -23,-2.2 -2,-0.2 2,-0.4 -0.822 7.1-139.1 -99.0 144.9 9.8 31.8 15.3 64 63 A I E -c 40 0A 5 26,-0.4 28,-2.7 -2,-0.4 29,-1.2 -0.871 20.9-175.9-105.1 135.7 6.7 31.1 13.2 65 64 A G E -cd 41 93A 0 -25,-3.3 -23,-2.1 -2,-0.4 29,-0.2 -0.871 17.5-132.4-123.7 160.3 5.4 27.6 12.4 66 65 A A E -cd 42 94A 2 27,-2.6 29,-2.9 -2,-0.3 3,-0.1 -0.680 12.3-136.0-105.1 167.4 2.7 26.1 10.3 67 66 A Q S S- 0 0 5 -25,-0.5 2,-0.3 1,-0.2 31,-0.3 0.483 81.1 -8.6-103.3 -5.3 0.1 23.4 11.3 68 67 A N - 0 0 16 28,-0.1 2,-0.3 264,-0.1 -1,-0.2 -0.952 57.3-168.0-175.8 165.1 0.4 21.3 8.2 69 68 A T - 0 0 0 -2,-0.3 2,-0.2 -3,-0.1 13,-0.2 -0.955 25.1-115.7-156.5 160.4 1.8 21.2 4.7 70 69 A Y - 0 0 16 11,-2.7 -2,-0.0 -2,-0.3 7,-0.0 -0.558 24.9-126.1 -89.1 169.9 1.5 19.1 1.5 71 70 A F S S+ 0 0 46 -2,-0.2 2,-0.3 11,-0.1 11,-0.1 0.393 83.7 78.1-101.9 1.3 4.4 17.0 0.2 72 71 A E S S- 0 0 91 1,-0.1 12,-0.2 5,-0.0 -2,-0.2 -0.785 75.0-134.4-103.5 154.7 4.5 18.4 -3.3 73 72 A D S S- 0 0 47 -2,-0.3 11,-0.3 1,-0.2 2,-0.3 0.925 80.3 -26.4 -71.0 -46.3 6.0 21.8 -4.4 74 73 A N S S+ 0 0 93 193,-0.1 2,-0.3 10,-0.1 -1,-0.2 -0.930 82.7 91.5-154.0 173.8 3.1 22.7 -6.6 75 74 A G B S-J 266 0C 17 191,-1.6 2,-2.6 -2,-0.3 191,-1.6 -0.804 75.9 -13.2 133.9-166.3 0.3 21.2 -8.7 76 75 A A S S+ 0 0 49 -2,-0.3 2,-0.2 189,-0.2 189,-0.1 -0.370 80.7 121.4 -76.0 65.5 -3.2 20.0 -8.9 77 76 A F > - 0 0 34 -2,-2.6 3,-2.5 3,-0.1 -1,-0.1 -0.551 50.5-156.2-129.4 65.2 -3.9 19.9 -5.1 78 77 A T T 3 S+ 0 0 0 1,-0.3 3,-0.1 -2,-0.2 -2,-0.1 -0.151 77.8 13.4 -48.2 126.1 -6.9 22.3 -4.6 79 78 A G T 3 S+ 0 0 22 1,-0.3 -1,-0.3 242,-0.1 2,-0.2 0.269 97.9 126.6 90.5 -8.7 -7.0 23.6 -1.0 80 79 A E < - 0 0 9 -3,-2.5 2,-0.5 240,-0.1 -1,-0.3 -0.502 56.2-130.0 -87.5 152.4 -3.4 22.5 -0.1 81 80 A T - 0 0 22 -2,-0.2 -11,-2.7 -3,-0.1 185,-0.1 -0.879 23.6-136.6 -98.9 127.5 -0.6 24.5 1.4 82 81 A S > - 0 0 12 -2,-0.5 4,-2.0 -13,-0.2 -9,-0.1 -0.623 8.7-140.5 -86.6 137.8 2.8 24.3 -0.4 83 82 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.755 105.5 60.0 -65.8 -22.5 6.1 23.9 1.5 84 83 A V H > S+ 0 0 47 -11,-0.3 4,-2.0 -12,-0.2 5,-0.1 0.924 106.2 44.8 -67.3 -46.5 7.6 26.3 -1.1 85 84 A A H > S+ 0 0 4 -12,-0.3 4,-0.8 2,-0.2 185,-0.2 0.907 115.0 49.8 -63.6 -41.3 5.2 29.0 -0.2 86 85 A L H ><>S+ 0 0 0 -4,-2.0 5,-1.8 1,-0.2 3,-0.8 0.935 111.1 47.7 -59.2 -51.9 5.8 28.3 3.5 87 86 A A H ><5S+ 0 0 30 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.875 105.6 58.8 -60.4 -40.1 9.6 28.4 3.2 88 87 A D H 3<5S+ 0 0 99 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.713 103.2 52.4 -68.6 -21.8 9.6 31.7 1.2 89 88 A L T <<5S- 0 0 13 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.571 121.7-107.4 -83.5 -12.0 7.8 33.5 4.0 90 89 A G T < 5 + 0 0 43 -3,-1.4 -26,-0.4 -4,-0.5 -3,-0.2 0.693 57.0 167.4 89.5 22.1 10.5 32.3 6.5 91 90 A V < - 0 0 5 -5,-1.8 -1,-0.2 1,-0.1 -26,-0.2 -0.496 14.3-171.6 -64.3 136.9 8.4 29.8 8.3 92 91 A K + 0 0 73 -28,-2.7 33,-2.8 1,-0.2 2,-0.3 0.760 59.4 38.9-105.0 -33.7 10.8 27.6 10.4 93 92 A Y E -de 65 125A 2 -29,-1.2 -27,-2.6 31,-0.2 2,-0.4 -0.922 55.3-166.1-124.4 146.4 8.6 24.8 11.8 94 93 A V E -de 66 126A 0 31,-2.0 33,-2.4 -2,-0.3 2,-0.3 -0.950 16.0-143.0-133.7 113.6 5.8 22.7 10.3 95 94 A V E + e 0 127A 0 -29,-2.9 2,-0.3 -2,-0.4 33,-0.2 -0.572 28.2 175.5 -69.4 128.2 3.6 20.5 12.6 96 95 A I E + e 0 128A 1 31,-2.9 33,-2.7 -2,-0.3 -28,-0.1 -0.980 52.3 25.5-134.1 151.9 2.7 17.2 10.9 97 96 A G S S+ 0 0 0 -2,-0.3 5,-0.1 1,-0.2 -1,-0.1 0.636 70.6 172.6 77.0 15.9 0.8 14.1 12.0 98 97 A H >> - 0 0 9 -31,-0.3 4,-2.2 1,-0.1 3,-1.0 -0.263 43.5-117.6 -55.0 142.8 -1.2 15.9 14.7 99 98 A S H 3> S+ 0 0 11 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.829 114.3 58.2 -54.4 -36.5 -3.9 13.6 16.1 100 99 A E H 3>>S+ 0 0 20 2,-0.2 4,-1.9 1,-0.2 5,-0.5 0.842 109.7 43.3 -63.0 -34.8 -6.7 15.9 14.8 101 100 A R H <>5S+ 0 0 12 -3,-1.0 6,-1.9 3,-0.2 4,-0.8 0.833 114.0 51.2 -80.4 -34.3 -5.4 15.5 11.2 102 101 A R H <5S+ 0 0 39 -4,-2.2 4,-0.3 4,-0.2 -2,-0.2 0.912 122.6 31.0 -64.2 -45.1 -4.8 11.7 11.7 103 102 A E H <5S+ 0 0 144 -4,-2.9 3,-0.3 -5,-0.2 -2,-0.2 0.969 129.7 31.9 -78.9 -57.8 -8.4 11.2 13.0 104 103 A L H <5S+ 0 0 53 -4,-1.9 -3,-0.2 -5,-0.3 -2,-0.1 0.814 130.7 31.2 -74.7 -32.9 -10.5 13.9 11.2 105 104 A F S < - 0 0 54 -2,-0.2 4,-2.3 1,-0.1 3,-0.2 -0.686 25.3-114.9-107.0 159.2 -1.4 8.3 7.2 109 108 A D H > S+ 0 0 28 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.870 117.0 56.3 -53.9 -42.2 2.2 7.5 8.4 110 109 A E H > S+ 0 0 109 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.900 108.6 45.6 -58.1 -46.2 3.3 7.3 4.7 111 110 A E H > S+ 0 0 48 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.886 111.3 52.7 -65.2 -41.4 2.0 10.8 4.0 112 111 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.915 108.5 50.7 -61.1 -44.9 3.6 12.1 7.2 113 112 A N H X S+ 0 0 32 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.903 109.9 49.9 -59.0 -43.8 7.0 10.6 6.2 114 113 A K H X S+ 0 0 113 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.892 111.3 50.1 -60.4 -41.0 6.7 12.3 2.8 115 114 A K H X S+ 0 0 11 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.885 105.5 55.6 -65.2 -41.2 5.9 15.6 4.5 116 115 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.936 110.9 45.6 -56.3 -47.1 9.0 15.2 6.8 117 116 A H H X S+ 0 0 66 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.911 113.3 48.7 -62.1 -46.3 11.2 14.9 3.8 118 117 A A H X S+ 0 0 8 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.882 109.0 53.6 -64.9 -39.3 9.6 17.8 2.0 119 118 A I H <>S+ 0 0 0 -4,-2.9 5,-2.3 2,-0.2 3,-0.5 0.959 113.2 42.0 -58.5 -53.5 9.8 20.1 5.0 120 119 A F H ><5S+ 0 0 31 -4,-2.0 3,-2.5 1,-0.2 -2,-0.2 0.907 107.6 61.6 -58.3 -45.5 13.6 19.5 5.4 121 120 A K H 3<5S+ 0 0 138 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.825 106.0 47.5 -50.8 -36.7 14.1 19.8 1.6 122 121 A H T 3<5S- 0 0 40 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.119 124.8-101.0 -96.8 21.7 12.9 23.3 1.9 123 122 A G T < 5S+ 0 0 70 -3,-2.5 -3,-0.2 1,-0.2 2,-0.2 0.669 84.2 118.1 74.1 20.4 15.1 24.3 4.8 124 123 A M < - 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0 0 6 -40,-3.5 2,-1.8 -2,-0.6 3,-0.1 -0.950 19.9-144.6-113.8 115.0 0.5 13.5 22.5 171 170 A P >> - 0 0 0 0, 0.0 3,-2.4 0, 0.0 4,-1.0 -0.561 18.5-176.9 -76.7 85.4 -1.2 11.0 24.8 172 171 A I T 34 S+ 0 0 38 -2,-1.8 3,-0.3 -40,-0.4 -39,-0.2 0.797 76.4 71.5 -55.4 -29.5 -4.5 10.8 22.9 173 172 A W T 34 S+ 0 0 5 -41,-1.5 6,-0.4 -40,-0.3 -1,-0.3 0.742 107.2 35.0 -56.5 -27.0 -5.8 8.5 25.6 174 173 A A T <4 S+ 0 0 17 -3,-2.4 -1,-0.3 1,-0.1 -2,-0.2 0.559 102.7 76.4-100.2 -14.8 -6.0 11.5 27.9 175 174 A I S < S+ 0 0 66 -4,-1.0 -2,-0.1 -3,-0.3 -1,-0.1 -0.047 97.7 47.5 -94.0 31.9 -7.0 13.9 25.2 176 175 A G S S- 0 0 66 -3,-0.2 -2,-0.1 3,-0.2 -1,-0.1 0.789 112.5 -21.8 -85.8 -97.2 -10.6 12.6 25.2 177 176 A T S S- 0 0 90 -4,-0.2 -3,-0.1 2,-0.0 -4,-0.0 0.634 95.9 -25.1 139.1 168.5 -11.9 12.3 28.0 178 177 A G S S+ 0 0 75 2,-0.0 -4,-0.1 -3,-0.0 2,-0.0 0.672 90.7 96.7 -91.0 -21.5 -11.6 11.9 31.8 179 178 A K - 0 0 85 -6,-0.4 2,-0.3 1,-0.0 -3,-0.2 -0.337 57.0-155.2 -73.8 154.0 -8.1 10.3 32.1 180 179 A S - 0 0 100 -5,-0.1 2,-0.4 -2,-0.0 -5,-0.1 -0.951 9.6-134.0-131.7 149.8 -4.9 12.4 32.8 181 180 A S - 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0 0 16 -3,-2.0 -1,-0.3 1,-0.1 -3,-0.0 -0.555 54.7-122.5 -73.4 140.9 -30.3 25.5 2.3 411 157 B S > - 0 0 58 -2,-0.2 4,-2.1 -3,-0.1 5,-0.1 -0.226 26.7-103.6 -73.4 169.9 -33.1 28.2 2.1 412 158 B E H > S+ 0 0 107 2,-0.2 4,-1.6 1,-0.2 5,-0.2 0.884 123.7 53.7 -64.3 -40.8 -34.5 29.4 -1.3 413 159 B D H > S+ 0 0 117 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.875 110.7 48.2 -59.1 -38.5 -32.5 32.6 -1.1 414 160 B Q H > S+ 0 0 47 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.876 107.8 53.8 -69.0 -38.7 -29.4 30.5 -0.5 415 161 B L H < S+ 0 0 7 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.769 109.7 48.8 -67.3 -27.6 -30.3 28.2 -3.5 416 162 B K H < S+ 0 0 94 -4,-1.6 47,-0.3 -5,-0.1 -1,-0.2 0.823 116.9 41.5 -76.4 -36.8 -30.5 31.3 -5.8 417 163 B S H < S+ 0 0 61 -4,-1.4 -2,-0.2 -5,-0.2 -3,-0.2 0.764 93.6 100.3 -81.9 -30.8 -27.2 32.7 -4.5 418 164 B V < - 0 0 0 -4,-2.6 45,-0.9 -5,-0.1 2,-0.4 -0.157 62.5-144.5 -56.9 149.1 -25.2 29.4 -4.5 419 165 B V E -pq 380 463D 0 -40,-1.8 -38,-2.9 43,-0.1 2,-0.4 -0.961 10.4-162.8-115.2 137.9 -22.9 28.6 -7.4 420 166 B I E -pq 381 464D 2 43,-2.0 45,-2.5 -2,-0.4 2,-0.5 -0.990 1.2-161.0-122.7 126.8 -22.5 25.0 -8.7 421 167 B A E -pq 382 465D 1 -40,-2.8 -38,-2.4 -2,-0.4 2,-0.7 -0.938 7.8-150.0-108.5 123.4 -19.6 23.9 -10.8 422 168 B Y E -pq 383 466D 7 43,-2.5 45,-2.5 -2,-0.5 -38,-0.2 -0.841 16.9-177.3 -90.7 117.9 -19.9 20.7 -12.9 423 169 B E - 0 0 7 -40,-3.5 2,-0.5 -2,-0.7 45,-0.1 -0.945 22.3-148.6-114.5 110.9 -16.5 19.0 -13.4 424 170 B P > - 0 0 0 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.697 20.2-143.9 -65.5 124.5 -16.3 15.9 -15.5 425 171 B I G > S+ 0 0 50 -40,-1.9 3,-1.2 -2,-0.5 -39,-0.2 0.881 98.3 57.2 -64.0 -36.5 -13.4 14.3 -13.6 426 172 B W G 3 S+ 0 0 38 -41,-0.5 6,-0.5 1,-0.2 -1,-0.3 0.555 101.9 59.0 -66.5 -10.8 -11.9 12.9 -16.9 427 173 B A G X S+ 0 0 0 -3,-1.5 2,-0.7 40,-0.1 3,-0.5 0.575 76.5 111.0 -93.7 -12.6 -11.8 16.5 -18.2 428 174 B I T < S- 0 0 36 -3,-1.2 5,-0.0 -4,-0.4 -5,-0.0 -0.548 102.2 -32.8 -78.4 108.6 -9.5 18.0 -15.6 429 175 B G T 3 S+ 0 0 77 -2,-0.7 -1,-0.2 1,-0.1 -2,-0.1 0.603 117.4 96.1 64.2 18.1 -6.1 18.9 -16.9 430 176 B T S < S- 0 0 94 -3,-0.5 -2,-0.1 2,-0.1 -1,-0.1 0.837 91.7-130.2 -79.9 -40.6 -6.1 16.0 -19.4 431 177 B G + 0 0 53 -4,-0.3 2,-1.3 3,-0.0 -4,-0.1 -0.068 60.3 146.8-104.4 87.3 -7.0 18.1 -21.4 432 178 B K - 0 0 50 -6,-0.5 -2,-0.1 1,-0.2 -3,-0.0 -0.670 36.9-156.8 -78.9 93.1 -10.0 16.1 -22.7 433 179 B S - 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0 0 33 -5,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.967 36.8-106.6-153.7 164.5 -38.9 25.7 -7.7 456 202 B K H > S+ 0 0 134 -2,-0.3 4,-1.7 1,-0.2 -1,-0.1 0.897 118.7 56.4 -58.1 -44.1 -38.2 26.6 -11.4 457 203 B E H 4 S+ 0 0 146 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.872 107.7 48.3 -55.5 -43.8 -37.9 30.3 -10.4 458 204 B V H >> S+ 0 0 4 1,-0.2 3,-1.6 2,-0.2 4,-1.4 0.948 110.3 50.3 -62.5 -51.3 -35.1 29.4 -7.9 459 205 B S H 3< S+ 0 0 3 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.746 102.5 62.8 -59.4 -27.5 -33.2 27.3 -10.4 460 206 B E T 3< S+ 0 0 86 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.643 106.4 44.7 -75.7 -15.4 -33.4 30.1 -12.9 461 207 B A T <4 S+ 0 0 33 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.769 88.9 102.2 -92.1 -33.2 -31.3 32.3 -10.6 462 208 B T S < S- 0 0 0 -4,-1.4 2,-0.5 1,-0.1 -43,-0.1 -0.312 70.7-134.1 -57.0 122.2 -28.7 29.7 -9.6 463 209 B R E -q 419 0D 29 -45,-0.9 -43,-2.0 -47,-0.3 2,-0.5 -0.691 20.6-165.6 -80.4 127.0 -25.4 30.2 -11.5 464 210 B I E -q 420 0D 0 -2,-0.5 21,-3.5 -45,-0.2 22,-0.6 -0.965 4.6-165.2-120.2 119.6 -24.0 27.0 -12.9 465 211 B Q E -qr 421 486D 0 -45,-2.5 -43,-2.5 -2,-0.5 2,-0.4 -0.610 13.0-135.9 -97.7 157.1 -20.4 26.9 -14.1 466 212 B Y E -qr 422 487D 0 20,-2.2 22,-1.7 -2,-0.2 2,-0.4 -0.923 20.1-172.1-105.4 140.9 -18.5 24.4 -16.3 467 213 B G + 0 0 6 -45,-2.5 22,-0.1 -2,-0.4 -40,-0.1 -0.998 36.4 92.1-129.8 139.5 -15.0 23.2 -15.4 468 214 B G S S- 0 0 8 20,-0.5 -40,-0.2 -2,-0.4 21,-0.1 0.365 99.1 -23.1 142.0 87.6 -12.6 21.1 -17.4 469 215 B S S S+ 0 0 22 1,-0.2 2,-0.5 -39,-0.0 20,-0.1 0.891 75.5 172.6 56.8 44.4 -9.9 22.3 -19.8 470 216 B V + 0 0 3 18,-0.2 22,-0.4 -4,-0.1 -1,-0.2 -0.741 10.9 177.6 -77.9 126.7 -11.6 25.6 -20.4 471 217 B K >> - 0 0 80 -2,-0.5 4,-1.4 20,-0.1 3,-1.4 -0.827 46.3-100.8-129.0 163.2 -9.2 27.8 -22.4 472 218 B P T 34 S+ 0 0 22 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.854 121.3 54.9 -50.8 -36.9 -9.0 31.2 -24.0 473 219 B N T 34 S+ 0 0 138 1,-0.2 -3,-0.0 2,-0.1 29,-0.0 0.614 120.0 28.6 -75.9 -12.4 -9.8 29.6 -27.4 474 220 B N T <> S+ 0 0 19 -3,-1.4 4,-1.2 2,-0.1 3,-0.3 0.433 89.6 95.6-126.2 0.1 -13.0 27.8 -26.2 475 221 B I H X S+ 0 0 0 -4,-1.4 4,-2.2 1,-0.2 5,-0.2 0.872 80.8 57.9 -62.0 -40.2 -14.5 30.0 -23.4 476 222 B K H > S+ 0 0 135 -4,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.859 103.1 51.5 -62.1 -42.0 -16.9 31.9 -25.6 477 223 B E H > S+ 0 0 104 -3,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.851 110.1 49.5 -67.7 -36.3 -18.8 28.9 -26.9 478 224 B Y H >< S+ 0 0 5 -4,-1.2 3,-1.4 1,-0.2 6,-0.3 0.957 111.1 49.5 -62.5 -50.6 -19.4 27.5 -23.4 479 225 B M H 3< S+ 0 0 24 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.781 103.0 60.4 -61.5 -31.5 -20.7 30.9 -22.2 480 226 B A H 3< S+ 0 0 83 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.688 82.5 106.9 -70.7 -19.0 -23.1 31.2 -25.1 481 227 B Q S X< S- 0 0 59 -3,-1.4 3,-1.0 -4,-0.5 -44,-0.0 -0.365 79.2-125.9 -63.6 139.2 -24.8 27.9 -23.9 482 228 B T T 3 S+ 0 0 97 1,-0.2 -1,-0.1 -2,-0.1 -4,-0.0 0.823 104.9 34.3 -58.4 -35.7 -28.1 28.5 -22.4 483 229 B D T 3 S+ 0 0 26 -20,-0.0 2,-0.7 2,-0.0 -1,-0.2 0.339 95.2 92.0-108.9 6.4 -27.4 26.7 -19.1 484 230 B I < + 0 0 3 -3,-1.0 -19,-0.2 -6,-0.3 3,-0.1 -0.905 42.9 173.0-103.3 112.4 -23.7 27.5 -18.6 485 231 B D - 0 0 11 -21,-3.5 -226,-1.8 -2,-0.7 2,-0.3 0.361 61.1 -34.6-100.3 3.2 -23.3 30.7 -16.5 486 232 B G E -lr 259 465D 1 -22,-0.6 -20,-2.2 -228,-0.2 2,-0.3 -0.990 60.8 -92.3 169.9-166.4 -19.5 30.6 -16.1 487 233 B A E -lr 260 466D 0 -228,-1.4 -226,-2.6 -2,-0.3 2,-0.8 -0.998 6.1-148.2-146.5 137.6 -16.4 28.6 -15.7 488 234 B L E -l 261 0D 12 -22,-1.7 2,-0.5 -2,-0.3 -20,-0.5 -0.927 37.1-167.5 -99.0 106.0 -14.2 27.2 -12.9 489 235 B V E +l 262 0D 2 -228,-2.3 -226,-3.1 -2,-0.8 -22,-0.1 -0.863 20.2 173.4-111.0 125.1 -10.8 27.4 -14.7 490 236 B G S > S+ 0 0 21 -2,-0.5 3,-2.4 -228,-0.2 4,-0.5 0.845 74.3 20.0 -86.2 -97.7 -7.6 25.8 -13.5 491 237 B G G > S+ 0 0 46 1,-0.3 3,-1.5 2,-0.2 4,-0.4 0.827 121.3 56.3 -43.9 -49.3 -4.5 25.9 -15.8 492 238 B A G 3 S+ 0 0 0 -22,-0.4 -1,-0.3 1,-0.2 10,-0.2 0.438 101.4 60.3 -70.7 0.7 -5.7 28.8 -18.0 493 239 B S G < S+ 0 0 0 -3,-2.4 -1,-0.2 -230,-0.2 -2,-0.2 0.589 84.5 79.0 -98.2 -12.4 -6.1 31.0 -14.8 494 240 B L S < S+ 0 0 47 -3,-1.5 2,-0.4 -4,-0.5 -2,-0.1 0.827 87.4 57.2 -67.6 -37.6 -2.4 30.8 -13.8 495 241 B K S >> S- 0 0 129 -4,-0.4 4,-2.6 1,-0.1 3,-0.6 -0.814 77.7-135.4 -98.4 139.3 -1.0 33.4 -16.2 496 242 B V H 3> S+ 0 0 36 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.899 106.2 55.6 -51.7 -46.5 -2.3 37.0 -16.4 497 243 B E H 3> S+ 0 0 136 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.780 112.3 41.6 -63.2 -32.0 -2.4 36.9 -20.2 498 244 B D H <> S+ 0 0 35 -3,-0.6 4,-1.5 2,-0.2 3,-0.4 0.906 112.5 52.8 -78.3 -48.2 -4.7 33.8 -20.2 499 245 B F H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 3,-0.2 0.884 105.2 55.5 -56.9 -42.7 -6.9 34.9 -17.3 500 246 B V H X S+ 0 0 25 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.864 106.0 52.5 -57.3 -38.9 -7.7 38.3 -19.0 501 247 B Q H X S+ 0 0 96 -4,-0.6 4,-1.8 -3,-0.4 -1,-0.2 0.850 104.9 55.2 -67.3 -35.9 -8.8 36.4 -22.1 502 248 B L H X S+ 0 0 0 -4,-1.5 4,-0.7 -3,-0.2 -1,-0.2 0.884 107.2 49.5 -64.1 -41.6 -11.2 34.3 -20.1 503 249 B L H >< S+ 0 0 2 -4,-1.6 3,-0.7 1,-0.2 -2,-0.2 0.909 112.3 47.0 -65.6 -43.0 -13.0 37.3 -18.6 504 250 B E H 3< S+ 0 0 129 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.802 106.7 58.6 -70.7 -29.5 -13.4 39.0 -22.1 505 251 B G H 3< 0 0 9 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.643 360.0 360.0 -74.4 -17.3 -14.8 35.7 -23.6 506 252 B A << 0 0 36 -4,-0.7 -2,-0.2 -3,-0.7 -1,-0.2 0.841 360.0 360.0 -90.0 360.0 -17.6 35.6 -21.1