==== 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 3UWU . 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) . 20179.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 359 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 73 14.5 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 . 36 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 33.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 2 3 5 2 1 3 2 0 0 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 3 8 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 1 A M 0 0 193 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -37.4 22.9 20.5 25.4 2 2 A R - 0 0 43 206,-0.0 3,-0.1 3,-0.0 206,-0.1 -0.889 360.0-130.9 -92.2 111.9 19.4 19.9 24.0 3 3 A T - 0 0 49 -2,-0.8 32,-0.1 1,-0.1 31,-0.1 -0.474 23.9-113.1 -68.1 123.0 18.0 23.3 23.8 4 4 A P - 0 0 29 0, 0.0 32,-3.0 0, 0.0 2,-0.5 -0.274 32.3-157.4 -54.4 138.8 14.5 23.4 25.4 5 5 A I E -ab 36 232A 0 226,-2.4 228,-1.3 30,-0.2 2,-0.6 -0.943 11.9-173.4-130.8 114.4 11.8 24.1 22.8 6 6 A I E -ab 37 233A 0 30,-2.6 32,-2.3 -2,-0.5 2,-0.5 -0.909 9.2-174.7-105.1 117.8 8.3 25.5 23.6 7 7 A A E -ab 38 234A 0 226,-2.8 228,-2.9 -2,-0.6 2,-0.7 -0.947 16.1-147.6-118.1 123.8 5.9 25.5 20.8 8 8 A G E -ab 39 235A 0 30,-3.1 32,-3.2 -2,-0.5 2,-1.0 -0.796 7.8-158.8 -85.4 115.9 2.4 27.1 20.9 9 9 A N E -a 40 0A 2 226,-2.8 230,-0.2 -2,-0.7 32,-0.1 -0.818 10.8-178.6 -94.3 95.7 -0.1 25.2 18.8 10 10 A W - 0 0 1 30,-1.8 318,-0.2 -2,-1.0 -1,-0.1 0.606 19.3-168.1 -65.8 -13.2 -2.8 27.8 18.2 11 11 A K - 0 0 21 29,-0.4 2,-1.5 1,-0.2 -1,-0.2 -0.208 62.4 -18.2 49.3-144.7 -4.8 25.2 16.2 12 12 A M B S+I 328 0B 1 316,-1.9 316,-1.9 -3,-0.1 2,-0.3 -0.576 106.8 117.7 -92.7 77.8 -7.7 26.8 14.3 13 13 A N + 0 0 32 -2,-1.5 314,-0.1 314,-0.2 -3,-0.1 -0.986 42.5 29.3-141.8 149.2 -7.9 30.1 16.2 14 14 A K - 0 0 50 -2,-0.3 321,-0.2 27,-0.1 2,-0.1 0.474 63.5-107.4 86.3 140.4 -7.5 33.9 15.7 15 15 A T > - 0 0 14 1,-0.1 4,-2.2 322,-0.1 5,-0.2 -0.455 43.5-100.2 -80.2 167.9 -8.0 36.3 12.8 16 16 A V H > S+ 0 0 3 322,-0.3 4,-2.3 2,-0.2 5,-0.2 0.932 127.1 53.1 -52.1 -44.9 -4.9 37.7 11.1 17 17 A Q H > S+ 0 0 93 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.918 108.0 48.6 -61.2 -45.5 -5.6 40.9 13.2 18 18 A E H > S+ 0 0 99 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.857 108.9 54.2 -62.0 -35.3 -5.7 39.0 16.4 19 19 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.913 110.0 47.2 -63.2 -43.9 -2.4 37.2 15.4 20 20 A K H X S+ 0 0 71 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.917 109.2 54.0 -60.3 -45.3 -0.8 40.6 15.0 21 21 A D H X S+ 0 0 81 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.886 107.5 52.5 -56.5 -42.5 -2.2 41.8 18.3 22 22 A F H >X S+ 0 0 9 -4,-2.0 3,-0.9 2,-0.2 4,-0.7 0.953 113.0 40.3 -60.0 -55.2 -0.6 38.8 20.1 23 23 A V H >< S+ 0 0 2 -4,-1.9 3,-0.6 1,-0.3 35,-0.3 0.849 111.9 57.0 -68.5 -32.5 2.9 39.3 18.7 24 24 A N H 3< S+ 0 0 85 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.699 109.5 48.0 -65.4 -21.2 2.8 43.1 19.1 25 25 A A H << S+ 0 0 64 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.569 81.4 116.0 -99.9 -12.3 2.0 42.5 22.8 26 26 A L << - 0 0 19 -4,-0.7 32,-0.3 -3,-0.6 3,-0.1 -0.354 56.4-141.4 -62.7 133.2 4.7 40.0 23.8 27 27 A P - 0 0 68 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.109 52.6 -46.8 -76.5-172.7 7.3 41.3 26.3 28 28 A T - 0 0 145 1,-0.1 3,-0.1 30,-0.1 0, 0.0 -0.397 66.0-143.5 -57.8 128.8 11.0 40.4 26.1 29 29 A L - 0 0 17 30,-0.4 3,-0.1 1,-0.1 -1,-0.1 -0.562 25.5 -86.5 -91.9 158.7 11.3 36.7 25.4 30 30 A P - 0 0 19 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 -0.222 59.8 -81.2 -58.0 154.4 14.1 34.4 26.8 31 31 A D >> - 0 0 104 1,-0.1 4,-2.4 -3,-0.1 3,-1.8 -0.326 39.1-122.8 -55.3 136.2 17.3 34.2 24.8 32 32 A S T 34 S+ 0 0 42 1,-0.3 -1,-0.1 2,-0.2 28,-0.0 0.750 111.3 54.9 -54.5 -30.0 17.0 31.8 21.9 33 33 A K T 34 S+ 0 0 171 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.615 111.9 43.4 -83.3 -15.6 19.9 29.7 23.2 34 34 A E T <4 S+ 0 0 111 -3,-1.8 2,-0.3 1,-0.3 -2,-0.2 0.848 134.1 1.7 -91.0 -48.2 18.2 29.2 26.6 35 35 A V < - 0 0 0 -4,-2.4 2,-0.6 -32,-0.1 -1,-0.3 -0.975 67.0-138.9-141.8 127.7 14.7 28.5 25.3 36 36 A E E -a 5 0A 11 -32,-3.0 -30,-2.6 -2,-0.3 2,-0.5 -0.786 22.0-156.2 -85.9 121.3 13.5 28.3 21.8 37 37 A S E +a 6 0A 2 -2,-0.6 25,-2.8 23,-0.4 2,-0.4 -0.876 16.2 175.9-101.5 126.8 10.1 30.1 21.5 38 38 A V E -ac 7 62A 0 -32,-2.3 -30,-3.1 -2,-0.5 2,-0.5 -0.993 21.3-162.4-134.2 136.7 7.7 29.1 18.6 39 39 A I E -ac 8 63A 0 23,-2.2 25,-3.3 -2,-0.4 2,-0.7 -0.988 11.0-160.5-112.7 119.8 4.2 30.0 17.6 40 40 A C E +ac 9 64A 0 -32,-3.2 -30,-1.8 -2,-0.5 -29,-0.4 -0.904 25.5 174.4-101.0 110.7 2.6 27.5 15.1 41 41 A A - 0 0 0 23,-2.3 25,-0.5 -2,-0.7 5,-0.1 -0.723 37.1 -79.3-120.3 159.5 -0.3 29.3 13.4 42 42 A P >> - 0 0 6 0, 0.0 3,-2.0 0, 0.0 4,-0.6 -0.250 47.2-112.5 -52.9 146.1 -2.9 28.9 10.7 43 43 A A G >4 S+ 0 0 15 1,-0.3 3,-1.0 2,-0.2 4,-0.5 0.810 114.7 65.2 -50.4 -38.2 -1.4 29.4 7.1 44 44 A I G 34 S+ 0 0 2 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.730 105.7 43.2 -60.1 -24.6 -3.6 32.6 6.7 45 45 A Q G <> S+ 0 0 1 -3,-2.0 4,-2.5 1,-0.1 -1,-0.2 0.537 87.8 90.2 -98.0 -10.5 -1.6 34.3 9.5 46 46 A L H S+ 0 0 15 -4,-0.5 4,-2.5 251,-0.3 -1,-0.2 0.961 114.4 42.8 -58.3 -51.9 2.7 36.3 6.3 48 48 A A H > S+ 0 0 9 -4,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.898 116.3 48.2 -64.8 -41.9 1.7 38.8 9.0 49 49 A L H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.941 114.1 43.8 -65.0 -52.1 3.5 36.9 11.8 50 50 A T H X S+ 0 0 5 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.889 114.2 52.6 -61.8 -38.8 6.8 36.4 9.9 51 51 A T H X S+ 0 0 48 -4,-2.5 4,-2.3 -5,-0.3 -2,-0.2 0.921 107.3 51.3 -60.0 -46.2 6.6 40.1 8.8 52 52 A A H <>S+ 0 0 8 -4,-2.3 5,-2.5 2,-0.2 -2,-0.2 0.898 112.6 45.9 -61.1 -40.6 6.1 41.3 12.4 53 53 A V H ><5S+ 0 0 37 -4,-2.0 3,-1.6 3,-0.2 -1,-0.2 0.924 113.0 48.9 -66.5 -44.8 9.1 39.4 13.6 54 54 A K H 3<5S+ 0 0 145 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.849 107.6 57.2 -63.0 -33.3 11.2 40.6 10.6 55 55 A E T 3<5S- 0 0 153 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.400 130.4 -91.9 -79.6 0.5 10.1 44.1 11.4 56 56 A G T < 5S+ 0 0 56 -3,-1.6 3,-0.5 1,-0.3 -3,-0.2 0.326 81.5 130.7 111.3 -6.7 11.4 43.9 15.0 57 57 A K S S- 0 0 13 -32,-0.3 3,-2.5 -35,-0.3 -1,-0.2 0.877 85.9-141.3 49.9 53.5 9.0 39.7 19.5 59 59 A Q T 3 S+ 0 0 178 -3,-0.5 -30,-0.4 1,-0.3 -1,-0.1 -0.165 81.9 18.9 -49.3 127.6 12.8 39.3 19.0 60 60 A G T 3 S+ 0 0 34 1,-0.3 -23,-0.4 -3,-0.1 -1,-0.3 0.132 89.2 135.0 96.5 -19.9 13.8 35.6 19.0 61 61 A L < - 0 0 3 -3,-2.5 2,-0.4 -4,-0.2 -1,-0.3 -0.418 41.4-152.8 -67.6 132.3 10.4 34.2 18.2 62 62 A E E -c 38 0A 53 -25,-2.8 -23,-2.2 -2,-0.2 2,-0.4 -0.845 8.3-137.1-102.4 145.0 10.2 31.6 15.5 63 63 A I E -c 39 0A 4 -2,-0.4 28,-2.7 26,-0.4 29,-1.1 -0.834 21.9-173.9-102.7 136.8 7.1 31.0 13.4 64 64 A G E -cd 40 92A 0 -25,-3.3 -23,-2.3 -2,-0.4 29,-0.2 -0.868 16.6-132.4-124.5 159.8 5.7 27.5 12.7 65 65 A A E - d 0 93A 2 27,-2.4 29,-2.7 -2,-0.3 3,-0.1 -0.651 10.9-138.4-103.8 168.1 3.0 26.0 10.5 66 66 A Q S S- 0 0 4 -25,-0.5 2,-0.3 1,-0.3 31,-0.3 0.453 80.6 -5.2-104.4 -7.8 0.4 23.4 11.5 67 67 A N - 0 0 19 265,-0.1 2,-0.3 28,-0.1 -1,-0.3 -0.955 56.5-167.4-172.7 162.7 0.5 21.4 8.3 68 68 A T - 0 0 0 -2,-0.3 2,-0.2 -3,-0.1 13,-0.2 -0.968 24.8-118.4-152.1 157.8 2.0 21.2 4.8 69 69 A Y - 0 0 15 11,-2.7 -2,-0.0 -2,-0.3 7,-0.0 -0.562 24.1-128.1 -87.2 169.1 1.5 19.2 1.6 70 70 A F S S+ 0 0 40 -2,-0.2 2,-0.3 11,-0.1 -1,-0.1 0.486 84.1 78.8-100.6 -5.5 4.4 17.1 0.3 71 71 A E S S- 0 0 92 1,-0.1 12,-0.2 5,-0.0 -2,-0.2 -0.770 74.5-137.4 -97.0 148.9 4.4 18.4 -3.3 72 72 A D S S- 0 0 58 -2,-0.3 11,-0.3 1,-0.2 2,-0.3 0.894 78.4 -22.9 -72.0 -45.9 6.0 21.8 -4.2 73 73 A N S S+ 0 0 93 194,-0.1 2,-0.3 10,-0.1 -1,-0.2 -0.942 83.0 91.3-149.9 177.2 3.3 22.9 -6.5 74 74 A G B S-J 266 0C 20 192,-1.8 2,-2.3 -2,-0.3 192,-1.6 -0.798 76.8 -17.7 133.4-164.7 0.5 21.6 -8.6 75 75 A A S S+ 0 0 49 -2,-0.3 2,-0.1 190,-0.2 190,-0.1 -0.436 79.6 122.7 -83.9 70.9 -3.1 20.6 -8.9 76 76 A F > - 0 0 32 -2,-2.3 3,-2.4 3,-0.1 -1,-0.1 -0.570 50.5-155.0-132.2 64.4 -3.9 20.3 -5.2 77 77 A T T 3 S+ 0 0 0 1,-0.3 -2,-0.1 -2,-0.1 218,-0.0 -0.145 77.7 14.7 -45.4 124.1 -6.7 22.8 -4.6 78 78 A G T 3 S+ 0 0 23 1,-0.3 -1,-0.3 243,-0.1 219,-0.2 0.211 97.0 123.8 96.0 -14.5 -6.8 24.0 -0.9 79 79 A E < - 0 0 8 -3,-2.4 2,-0.5 241,-0.1 -1,-0.3 -0.429 57.0-129.0 -82.9 154.9 -3.3 22.8 0.1 80 80 A T - 0 0 23 -2,-0.1 -11,-2.7 216,-0.1 186,-0.1 -0.908 24.0-135.2-103.3 127.6 -0.3 24.8 1.5 81 81 A S > - 0 0 11 -2,-0.5 4,-2.2 -13,-0.2 -9,-0.1 -0.601 8.6-140.9 -85.0 139.4 3.0 24.4 -0.2 82 82 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.767 105.7 60.4 -68.0 -24.2 6.4 23.9 1.6 83 83 A V H > S+ 0 0 47 -11,-0.3 4,-2.1 -12,-0.2 5,-0.1 0.938 107.4 43.7 -62.1 -49.5 7.9 26.3 -1.0 84 84 A A H > S+ 0 0 3 -12,-0.2 4,-0.8 2,-0.2 186,-0.2 0.914 114.2 51.2 -64.4 -43.2 5.5 29.1 0.1 85 85 A L H >X>S+ 0 0 0 -4,-2.2 5,-1.6 1,-0.2 3,-1.1 0.959 111.9 45.7 -53.6 -55.0 6.1 28.3 3.8 86 86 A A H ><5S+ 0 0 31 -4,-2.4 3,-1.4 1,-0.3 -2,-0.2 0.863 105.0 60.6 -62.4 -39.6 9.9 28.4 3.5 87 87 A D H 3<5S+ 0 0 94 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.707 102.8 54.0 -63.6 -20.7 9.9 31.7 1.4 88 88 A L H <<5S- 0 0 14 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.644 120.3-107.8 -82.3 -17.2 8.3 33.4 4.4 89 89 A G T <<5 + 0 0 42 -3,-1.4 -26,-0.4 -4,-0.5 -3,-0.2 0.583 58.1 165.4 92.6 14.4 10.9 32.3 6.9 90 90 A V < - 0 0 5 -5,-1.6 -1,-0.3 1,-0.1 -26,-0.2 -0.466 15.7-171.1 -57.7 131.2 8.7 29.8 8.6 91 91 A K + 0 0 71 -28,-2.7 33,-2.5 1,-0.2 2,-0.3 0.822 59.0 37.8 -99.0 -38.5 11.1 27.6 10.7 92 92 A Y E -de 64 124A 2 -29,-1.1 -27,-2.4 31,-0.2 2,-0.4 -0.854 56.0-165.2-117.0 150.9 8.9 24.7 12.0 93 93 A V E -de 65 125A 0 31,-1.9 33,-2.4 -2,-0.3 2,-0.3 -0.945 15.6-143.0-135.6 115.3 6.1 22.6 10.5 94 94 A V E + e 0 126A 0 -29,-2.7 2,-0.3 -2,-0.4 33,-0.2 -0.588 27.7 174.2 -71.0 131.3 3.8 20.4 12.7 95 95 A I E + e 0 127A 1 31,-2.6 33,-2.6 -2,-0.3 -28,-0.1 -0.974 52.6 28.5-137.5 153.0 2.9 17.2 10.9 96 96 A G + 0 0 0 -2,-0.3 5,-0.1 1,-0.2 -1,-0.1 0.620 67.7 170.3 75.2 13.3 0.9 14.1 12.1 97 97 A H >> - 0 0 1 -31,-0.3 4,-2.1 1,-0.2 3,-1.1 -0.341 43.2-122.9 -53.9 136.7 -1.2 15.9 14.7 98 98 A S H 3> S+ 0 0 18 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.780 112.2 62.8 -55.0 -31.0 -3.9 13.4 15.8 99 99 A E H 3>>S+ 0 0 18 2,-0.2 4,-1.9 1,-0.2 5,-0.5 0.889 109.2 40.8 -61.3 -37.1 -6.6 15.9 14.8 100 100 A R H <>5S+ 0 0 13 -3,-1.1 6,-2.0 3,-0.2 4,-0.9 0.857 113.8 52.3 -79.6 -36.1 -5.3 15.5 11.2 101 101 A R H <5S+ 0 0 38 -4,-2.1 4,-0.3 4,-0.2 -2,-0.2 0.930 122.2 31.3 -61.2 -45.8 -4.8 11.8 11.5 102 102 A E H ><5S+ 0 0 143 -4,-2.9 3,-0.5 -5,-0.2 -2,-0.2 0.980 128.0 32.8 -78.2 -60.1 -8.4 11.3 12.7 103 103 A L H 3<5S+ 0 0 55 -4,-1.9 -3,-0.2 -5,-0.3 -2,-0.1 0.797 131.7 30.9 -73.9 -30.2 -10.5 14.1 11.1 104 104 A F T 3< - 0 0 47 -2,-0.1 4,-2.2 1,-0.1 5,-0.1 -0.656 22.9-114.3-106.5 162.8 -1.5 8.5 7.0 108 108 A D H > S+ 0 0 45 -2,-0.2 4,-2.6 2,-0.2 5,-0.1 0.864 117.0 53.3 -54.8 -42.9 2.0 7.5 8.2 109 109 A E H > S+ 0 0 116 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.913 109.7 47.9 -64.9 -42.2 3.3 7.4 4.6 110 110 A E H > S+ 0 0 39 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.877 110.7 52.0 -61.5 -41.6 2.0 10.9 4.0 111 111 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.922 108.5 51.0 -63.1 -44.9 3.7 12.1 7.2 112 112 A N H X S+ 0 0 33 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.912 110.1 49.4 -56.1 -46.1 7.0 10.5 6.1 113 113 A K H X S+ 0 0 107 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.869 111.0 50.4 -63.0 -39.0 6.8 12.3 2.7 114 114 A K H X S+ 0 0 10 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.914 106.2 54.8 -64.6 -43.9 6.0 15.6 4.5 115 115 A A H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.912 110.8 46.1 -58.4 -42.8 9.0 15.2 6.8 116 116 A H H X S+ 0 0 65 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.918 113.6 48.0 -63.0 -46.9 11.3 14.8 3.8 117 117 A A H X S+ 0 0 3 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.856 108.8 54.7 -63.4 -38.1 9.8 17.8 2.0 118 118 A I H <>S+ 0 0 0 -4,-2.8 5,-2.5 2,-0.2 3,-0.3 0.946 112.5 42.3 -62.3 -49.6 10.0 20.0 5.1 119 119 A F H ><5S+ 0 0 30 -4,-1.9 3,-2.3 1,-0.2 -2,-0.2 0.903 107.9 60.1 -63.5 -45.2 13.8 19.3 5.4 120 120 A K H 3<5S+ 0 0 136 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.851 106.0 48.9 -50.8 -37.0 14.4 19.6 1.7 121 121 A H T 3<5S- 0 0 46 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.181 124.8-102.4 -94.8 18.9 13.1 23.2 1.9 122 122 A G T < 5S+ 0 0 70 -3,-2.3 -3,-0.2 1,-0.2 2,-0.2 0.648 83.5 118.3 76.9 19.2 15.3 24.0 4.9 123 123 A M < - 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0 0 10 -40,-3.4 2,-0.3 -2,-0.7 45,-0.2 -0.906 23.9-149.1-127.7 100.7 0.8 13.6 22.6 170 170 A P > - 0 0 0 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.578 19.2-137.2 -68.5 127.8 -1.4 11.0 24.3 171 171 A I G > S+ 0 0 53 -40,-2.3 3,-1.6 -2,-0.3 -39,-0.2 0.863 99.5 60.1 -63.4 -37.5 -4.8 11.6 22.6 172 172 A W G 3 S+ 0 0 49 -41,-0.5 6,-0.3 1,-0.2 -1,-0.3 0.596 103.1 54.9 -60.6 -13.2 -6.8 11.3 25.9 173 173 A A G <> S+ 0 0 0 -3,-1.9 2,-0.7 40,-0.1 4,-0.5 0.520 80.1 108.4 -98.9 -7.7 -4.8 14.3 27.3 174 174 A I T <4 S- 0 0 28 -3,-1.6 -5,-0.0 -4,-0.4 -3,-0.0 -0.634 104.3 -27.7 -82.2 112.2 -5.5 16.7 24.5 175 175 A G T 4 S+ 0 0 78 -2,-0.7 -1,-0.2 1,-0.1 -2,-0.1 0.497 116.0 100.0 65.0 4.9 -7.9 19.5 25.6 176 176 A T T 4 S- 0 0 76 -3,-0.2 -2,-0.1 2,-0.1 -1,-0.1 0.662 89.2-124.2 -91.6 -20.9 -9.5 17.2 28.2 177 177 A G S < S+ 0 0 59 -4,-0.5 2,-1.1 1,-0.1 -4,-0.1 0.434 78.2 120.1 83.3 1.2 -7.6 18.5 31.3 178 178 A K - 0 0 144 -6,-0.3 -1,-0.1 -5,-0.0 -2,-0.1 -0.611 47.1-174.1 -97.8 72.8 -6.4 14.9 31.9 179 179 A S - 0 0 47 -2,-1.1 36,-0.1 36,-0.2 3,-0.1 -0.332 27.9-107.4 -69.7 145.2 -2.6 15.5 31.6 180 180 A S - 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0 0 10 -40,-3.3 2,-0.3 -2,-0.7 45,-0.1 -0.880 23.8-149.3-127.1 98.7 -16.3 20.3 -13.5 424 170 B P > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.549 19.4-137.4 -64.5 125.7 -16.2 16.9 -15.4 425 171 B I G > S+ 0 0 53 -40,-2.2 3,-1.6 -2,-0.3 -39,-0.2 0.856 99.5 60.0 -60.3 -36.8 -13.2 15.3 -13.8 426 172 B W G 3 S+ 0 0 42 -41,-0.6 6,-0.3 1,-0.3 -1,-0.3 0.578 102.6 55.1 -65.2 -11.9 -11.8 13.9 -17.1 427 173 B A G < S+ 0 0 0 -3,-2.1 2,-0.7 40,-0.1 4,-0.5 0.489 80.5 109.7 -99.2 -5.2 -11.6 17.5 -18.4 428 174 B I S < S- 0 0 27 -3,-1.6 -5,-0.0 -4,-0.4 -3,-0.0 -0.644 103.2 -29.1 -83.6 111.8 -9.4 18.8 -15.6 429 175 B G S S+ 0 0 78 -2,-0.7 -1,-0.2 1,-0.1 -2,-0.1 0.492 115.9 100.2 65.5 5.6 -5.8 19.7 -16.7 430 176 B T S S- 0 0 76 -3,-0.2 -2,-0.1 2,-0.1 -1,-0.1 0.639 90.0-123.0 -92.5 -20.1 -6.1 17.0 -19.4 431 177 B G S S+ 0 0 59 -4,-0.5 2,-1.1 1,-0.1 -4,-0.1 0.434 78.5 120.8 83.2 1.7 -6.8 19.3 -22.3 432 178 B K - 0 0 138 -6,-0.3 -1,-0.1 -5,-0.0 -2,-0.1 -0.578 46.1-175.1 -97.4 70.6 -10.0 17.3 -23.0 433 179 B S - 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0 0 36 -5,-0.2 4,-2.0 1,-0.1 5,-0.1 -0.960 35.8-104.6-154.5 167.2 -38.5 27.1 -7.5 456 202 B K H > S+ 0 0 143 -2,-0.3 4,-1.7 1,-0.2 -1,-0.1 0.938 119.2 54.5 -59.6 -49.3 -37.9 28.2 -11.1 457 203 B E H 4 S+ 0 0 138 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.855 108.2 48.8 -52.6 -43.2 -37.4 31.8 -10.0 458 204 B V H >> S+ 0 0 0 1,-0.2 3,-1.4 2,-0.2 4,-1.2 0.939 111.0 50.0 -65.0 -45.1 -34.7 30.8 -7.5 459 205 B S H 3< S+ 0 0 3 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.741 101.5 63.2 -65.9 -25.4 -32.9 28.6 -10.1 460 206 B E T 3< S+ 0 0 83 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.596 106.5 45.0 -76.7 -9.7 -32.9 31.5 -12.6 461 207 B A T <4 S+ 0 0 36 -3,-1.4 -2,-0.2 -4,-0.3 -1,-0.2 0.717 87.5 103.2 -99.8 -29.8 -30.7 33.6 -10.2 462 208 B T < - 0 0 0 -4,-1.2 2,-0.4 1,-0.1 -43,-0.1 -0.343 69.5-134.6 -59.2 124.7 -28.2 30.8 -9.4 463 209 B R E -q 419 0D 33 -45,-1.0 -43,-2.1 -47,-0.3 2,-0.5 -0.719 20.6-165.4 -82.7 130.3 -24.9 31.3 -11.3 464 210 B I E -q 420 0D 0 -2,-0.4 21,-3.3 -45,-0.2 22,-0.7 -0.977 4.3-165.4-123.4 120.9 -23.6 28.1 -12.8 465 211 B Q E -qr 421 486D 0 -45,-3.0 -43,-3.0 -2,-0.5 2,-0.4 -0.656 13.3-139.7-101.1 156.0 -20.0 27.8 -14.0 466 212 B Y E -qr 422 487D 0 20,-2.1 22,-1.4 -2,-0.2 2,-0.3 -0.943 22.6-179.2-107.1 140.4 -18.2 25.3 -16.3 467 213 B G E + r 0 488D 0 -45,-2.4 22,-0.1 -2,-0.4 -40,-0.1 -0.995 32.5 94.1-137.4 145.3 -14.6 24.3 -15.4 468 214 B G S S- 0 0 8 20,-0.5 -34,-0.4 -2,-0.3 -40,-0.2 0.327 100.0 -16.2 134.3 90.0 -12.2 21.9 -17.1 469 215 B S S S+ 0 0 15 1,-0.2 2,-0.3 -36,-0.1 -36,-0.2 0.813 78.5 169.6 60.3 33.1 -9.6 23.0 -19.6 470 216 B V + 0 0 3 18,-0.3 22,-0.5 4,-0.0 -1,-0.2 -0.628 8.9 173.6 -68.6 132.4 -11.2 26.4 -20.2 471 217 B K >> - 0 0 78 -2,-0.3 3,-1.7 20,-0.1 4,-1.6 -0.870 49.0 -97.5-134.4 165.2 -8.7 28.5 -22.2 472 218 B P T 34 S+ 0 0 33 0, 0.0 4,-0.5 0, 0.0 3,-0.1 0.852 121.8 58.1 -52.3 -34.0 -8.8 32.0 -23.8 473 219 B N T 34 S+ 0 0 147 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.496 118.3 27.6 -78.9 -4.0 -9.6 30.3 -27.2 474 220 B N T <> S+ 0 0 20 -3,-1.7 4,-1.8 2,-0.1 -1,-0.2 0.450 93.0 91.0-130.5 -6.1 -12.8 28.6 -25.9 475 221 B I H X S+ 0 0 3 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.911 86.6 53.3 -61.1 -45.6 -14.1 30.8 -23.1 476 222 B K H > S+ 0 0 136 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.892 106.8 53.0 -55.9 -44.0 -16.3 32.9 -25.4 477 223 B E H > S+ 0 0 113 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.897 112.6 44.1 -60.9 -43.4 -18.0 29.7 -26.8 478 224 B Y H >< S+ 0 0 7 -4,-1.8 3,-1.3 1,-0.2 6,-0.2 0.945 113.5 50.0 -64.1 -49.3 -18.8 28.5 -23.2 479 225 B M H 3< S+ 0 0 21 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.776 100.9 63.7 -62.6 -31.6 -20.0 31.9 -22.0 480 226 B A H 3< S+ 0 0 80 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.738 82.5 102.5 -64.6 -23.8 -22.3 32.3 -25.0 481 227 B Q S X< S- 0 0 52 -3,-1.3 3,-0.9 -4,-0.5 -44,-0.0 -0.340 79.8-124.7 -66.3 143.0 -24.3 29.3 -23.9 482 228 B T T 3 S+ 0 0 101 1,-0.2 -1,-0.1 -2,-0.0 -3,-0.0 0.806 104.9 35.8 -58.0 -38.5 -27.7 30.0 -22.2 483 229 B D T 3 S+ 0 0 28 -20,-0.0 2,-0.6 2,-0.0 -1,-0.2 0.337 95.3 91.1-106.0 7.1 -27.1 28.1 -18.9 484 230 B I < + 0 0 4 -3,-0.9 -19,-0.2 -6,-0.2 3,-0.1 -0.916 43.5 173.1-103.2 116.0 -23.3 28.8 -18.4 485 231 B D - 0 0 12 -21,-3.3 -226,-2.4 -2,-0.6 2,-0.3 0.352 61.6 -31.7-103.0 3.0 -22.8 32.0 -16.3 486 232 B G E -lr 259 465D 1 -22,-0.7 -20,-2.1 -228,-0.2 2,-0.3 -0.992 60.0 -96.0 170.5-167.5 -19.0 31.7 -16.0 487 233 B A E -lr 260 466D 0 -228,-1.3 -226,-2.7 -2,-0.3 2,-0.6 -0.999 7.6-147.0-146.8 139.5 -15.9 29.6 -15.7 488 234 B L E -lr 261 467D 3 -22,-1.4 2,-0.5 -2,-0.3 -20,-0.5 -0.962 34.0-164.2-105.2 115.5 -13.7 28.2 -13.0 489 235 B V E +l 262 0D 1 -228,-2.8 -226,-2.8 -2,-0.6 -22,-0.1 -0.891 20.9 173.0-120.1 117.4 -10.3 28.2 -14.6 490 236 B G S > S+ 0 0 21 -2,-0.5 3,-2.2 -228,-0.2 4,-0.4 0.862 76.2 17.7 -80.4 -97.3 -7.2 26.3 -13.4 491 237 B G G > S+ 0 0 45 1,-0.3 3,-1.2 2,-0.2 4,-0.3 0.787 122.2 57.0 -49.3 -42.1 -4.1 26.4 -15.7 492 238 B A G 3 S+ 0 0 1 -22,-0.5 -1,-0.3 1,-0.2 10,-0.2 0.424 101.5 58.5 -77.2 2.1 -5.2 29.4 -17.8 493 239 B S G < S+ 0 0 0 -3,-2.2 -1,-0.2 -230,-0.2 -2,-0.2 0.509 83.8 81.4-101.6 -8.5 -5.5 31.7 -14.7 494 240 B L S < S+ 0 0 46 -3,-1.2 2,-0.5 -4,-0.4 -2,-0.1 0.813 86.0 60.4 -70.8 -30.7 -1.9 31.3 -13.6 495 241 B K S >> S- 0 0 122 -4,-0.3 4,-2.6 1,-0.1 3,-0.7 -0.866 75.3-138.0-105.1 134.0 -0.5 33.9 -15.9 496 242 B V H 3> S+ 0 0 30 -2,-0.5 4,-2.1 1,-0.2 5,-0.2 0.913 107.1 56.8 -42.1 -54.1 -1.5 37.5 -16.0 497 243 B E H 3> S+ 0 0 128 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.830 112.5 39.4 -49.1 -44.2 -1.4 37.3 -19.8 498 244 B D H <> S+ 0 0 39 -3,-0.7 4,-1.6 2,-0.2 3,-0.4 0.919 111.2 54.7 -77.0 -47.2 -4.0 34.5 -19.9 499 245 B F H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.862 104.1 56.4 -56.8 -40.7 -6.3 35.6 -17.1 500 246 B V H X S+ 0 0 37 -4,-2.1 4,-0.7 -5,-0.3 -1,-0.2 0.897 106.8 50.1 -59.0 -41.6 -6.9 39.0 -18.8 501 247 B Q H < S+ 0 0 94 -4,-0.8 3,-0.5 -3,-0.4 -1,-0.2 0.846 105.9 56.0 -64.0 -38.4 -8.1 37.2 -22.0 502 248 B L H >< S+ 0 0 0 -4,-1.6 3,-1.8 1,-0.2 -1,-0.2 0.890 102.2 55.8 -61.6 -40.8 -10.5 35.1 -19.9 503 249 B L H >< S+ 0 0 5 -4,-1.8 3,-0.7 1,-0.3 -1,-0.2 0.735 98.0 62.7 -66.7 -22.8 -12.1 38.2 -18.5 504 250 B E T 3< S+ 0 0 143 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.533 81.4 92.9 -70.0 -7.1 -12.7 39.3 -22.2 505 251 B G T < 0 0 3 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.571 360.0 360.0 -74.0 -14.4 -14.9 36.2 -22.4 506 252 B A < 0 0 65 -3,-0.7 -217,-0.1 -4,-0.1 -2,-0.1 0.510 360.0 360.0-107.6 360.0 -18.2 37.9 -21.5