==== 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 3UWV . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.MUKHERJEE,A.ROYCHOWDHURY,D.DUTTA,A.K.DAS . 509 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20411.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 362 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 14.1 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 . 41 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 33.2 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 4 5 1 0 3 3 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 4 2 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 G 0 0 132 0, 0.0 4,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 52.3 23.5 23.6 29.6 2 0 A S - 0 0 101 1,-0.1 2,-3.4 2,-0.1 0, 0.0 -0.114 360.0-130.8-109.7 31.4 20.7 21.0 29.3 3 1 A M S S+ 0 0 154 2,-0.0 2,-0.7 1,-0.0 -1,-0.1 -0.151 87.4 65.4 65.4 -59.5 21.7 19.8 25.8 4 2 A R S S- 0 0 30 -2,-3.4 -2,-0.1 206,-0.1 206,-0.1 -0.900 85.6-130.1-102.7 115.0 18.2 20.0 24.2 5 3 A T - 0 0 50 -2,-0.7 32,-0.1 1,-0.1 31,-0.1 -0.479 30.3-112.6 -62.9 123.6 16.9 23.5 23.8 6 4 A P - 0 0 26 0, 0.0 32,-2.9 0, 0.0 2,-0.4 -0.293 33.2-159.7 -56.5 141.8 13.4 23.6 25.2 7 5 A I E -ab 38 234A 0 226,-2.0 228,-1.3 30,-0.2 2,-0.6 -0.963 11.2-170.0-132.4 115.9 10.7 24.2 22.6 8 6 A I E -ab 39 235A 0 30,-2.8 32,-2.3 -2,-0.4 2,-0.6 -0.928 8.6-173.9-102.4 116.1 7.2 25.6 23.2 9 7 A A E -ab 40 236A 0 226,-2.4 228,-2.3 -2,-0.6 2,-0.7 -0.953 14.6-147.7-112.9 116.4 5.0 25.4 20.2 10 8 A G E -ab 41 237A 0 30,-3.3 32,-3.4 -2,-0.6 2,-1.0 -0.748 7.1-157.9 -82.1 114.4 1.6 27.0 20.5 11 9 A N E -a 42 0A 2 226,-2.9 230,-0.2 -2,-0.7 32,-0.1 -0.810 11.6-178.1 -93.0 97.7 -0.9 25.1 18.4 12 10 A W - 0 0 1 30,-1.8 319,-0.2 -2,-1.0 -1,-0.1 0.577 21.1-167.5 -68.5 -11.0 -3.7 27.6 17.8 13 11 A K - 0 0 43 29,-0.4 2,-1.6 1,-0.2 -1,-0.2 -0.197 62.6 -15.7 50.5-142.0 -5.6 24.8 15.8 14 12 A M B S+I 331 0B 1 317,-2.2 317,-1.8 -3,-0.1 2,-0.3 -0.540 107.4 119.6 -90.5 75.5 -8.5 26.3 13.9 15 13 A N + 0 0 28 -2,-1.6 315,-0.1 315,-0.2 -3,-0.1 -0.990 41.0 26.1-139.9 150.1 -8.7 29.6 15.7 16 14 A K - 0 0 44 -2,-0.3 322,-0.2 27,-0.1 2,-0.2 0.440 62.5-105.5 86.0 142.3 -8.4 33.4 15.0 17 15 A T > - 0 0 12 1,-0.1 4,-2.2 323,-0.1 5,-0.2 -0.481 43.6-101.4 -79.8 166.8 -9.0 35.7 12.0 18 16 A V H > S+ 0 0 4 323,-0.3 4,-2.0 2,-0.2 5,-0.1 0.909 126.3 53.5 -53.7 -42.4 -5.9 37.1 10.3 19 17 A Q H > S+ 0 0 92 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 107.9 48.8 -61.6 -45.6 -6.6 40.4 12.2 20 18 A E H > S+ 0 0 97 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.862 108.0 54.7 -63.6 -35.3 -6.6 38.6 15.6 21 19 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.906 110.3 46.7 -61.7 -42.3 -3.4 36.8 14.7 22 20 A K H X S+ 0 0 72 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.901 109.1 54.0 -65.1 -43.0 -1.8 40.2 14.1 23 21 A D H X S+ 0 0 83 -4,-2.5 4,-1.1 2,-0.2 -2,-0.2 0.896 107.9 52.1 -57.4 -44.1 -3.3 41.6 17.4 24 22 A F H >X S+ 0 0 9 -4,-2.2 3,-0.8 2,-0.2 4,-0.7 0.959 114.4 39.3 -57.7 -56.0 -1.6 38.7 19.3 25 23 A V H >< S+ 0 0 2 -4,-1.9 3,-0.7 1,-0.2 35,-0.4 0.848 112.0 57.6 -69.5 -32.9 1.9 39.2 17.9 26 24 A N H 3< S+ 0 0 76 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.754 109.6 47.4 -64.0 -24.2 1.6 43.0 18.0 27 25 A A H << S+ 0 0 64 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.552 82.0 118.0 -95.1 -11.0 0.9 42.6 21.8 28 26 A L << - 0 0 20 -4,-0.7 32,-0.3 -3,-0.7 3,-0.1 -0.326 54.4-142.1 -66.2 136.2 3.7 40.2 22.8 29 27 A P - 0 0 66 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.104 52.7 -47.1 -76.2-174.1 6.2 41.5 25.3 30 28 A T - 0 0 138 30,-0.1 3,-0.1 1,-0.1 32,-0.1 -0.378 66.0-144.4 -54.3 127.0 10.0 40.7 25.2 31 29 A L - 0 0 18 30,-0.4 3,-0.1 1,-0.1 -1,-0.1 -0.568 25.4 -87.3 -92.5 162.1 10.3 36.9 24.6 32 30 A P - 0 0 15 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 -0.276 59.1 -80.5 -62.8 157.2 13.0 34.7 26.1 33 31 A D >> - 0 0 101 1,-0.1 4,-2.3 -3,-0.1 3,-1.6 -0.310 38.7-122.7 -54.1 139.1 16.3 34.4 24.2 34 32 A S T 34 S+ 0 0 44 1,-0.3 -1,-0.1 2,-0.2 28,-0.0 0.762 113.3 54.7 -58.4 -28.0 15.9 31.8 21.4 35 33 A K T 34 S+ 0 0 181 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.603 110.8 45.9 -83.4 -15.2 18.8 29.8 22.9 36 34 A E T <4 S- 0 0 95 -3,-1.6 2,-0.4 1,-0.4 -2,-0.2 0.893 134.1 -4.0 -84.5 -60.0 17.0 29.7 26.3 37 35 A V < - 0 0 0 -4,-2.3 2,-0.6 -32,-0.1 -1,-0.4 -0.993 67.7-136.6-138.5 129.7 13.5 28.7 25.1 38 36 A E E -a 7 0A 12 -32,-2.9 -30,-2.8 -2,-0.4 2,-0.5 -0.812 22.4-157.6 -87.2 123.2 12.4 28.4 21.5 39 37 A S E +a 8 0A 3 -2,-0.6 25,-2.5 23,-0.4 2,-0.4 -0.893 15.1 175.0-105.4 130.3 9.0 30.0 21.0 40 38 A V E -ac 9 64A 0 -32,-2.3 -30,-3.3 -2,-0.5 2,-0.5 -0.997 21.4-158.6-136.3 138.1 6.8 28.9 18.1 41 39 A I E -ac 10 65A 0 23,-2.0 25,-3.1 -2,-0.4 2,-0.7 -0.985 11.2-159.3-112.4 118.5 3.3 29.8 17.1 42 40 A C E +ac 11 66A 0 -32,-3.4 -30,-1.8 -2,-0.5 -29,-0.4 -0.883 25.9 175.8 -97.4 108.5 1.7 27.2 14.8 43 41 A A - 0 0 0 23,-2.1 25,-0.5 -2,-0.7 5,-0.1 -0.666 36.3 -81.6-117.4 159.6 -1.1 29.0 12.9 44 42 A P >> - 0 0 6 0, 0.0 3,-1.7 0, 0.0 4,-0.5 -0.286 47.2-111.4 -55.1 145.2 -3.7 28.3 10.2 45 43 A A G >4 S+ 0 0 15 1,-0.3 3,-1.1 2,-0.2 4,-0.5 0.803 114.8 64.1 -47.1 -40.3 -2.3 28.7 6.7 46 44 A I G 34 S+ 0 0 1 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.752 106.0 45.3 -60.0 -24.7 -4.4 31.9 6.0 47 45 A Q G <> S+ 0 0 0 -3,-1.7 4,-2.4 1,-0.1 -1,-0.2 0.578 86.7 89.3 -95.2 -11.6 -2.5 33.7 8.8 48 46 A L H S+ 0 0 16 -4,-0.5 4,-2.4 252,-0.2 -1,-0.2 0.968 113.6 42.2 -63.9 -52.5 1.7 35.6 5.6 50 48 A A H > S+ 0 0 9 -4,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.894 116.6 49.1 -60.5 -42.5 0.7 38.2 8.2 51 49 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.932 113.5 43.5 -67.8 -48.4 2.6 36.4 11.0 52 50 A T H X S+ 0 0 5 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.898 114.7 52.2 -62.6 -41.4 5.9 36.0 9.2 53 51 A T H X S+ 0 0 50 -4,-2.4 4,-1.9 -5,-0.3 -2,-0.2 0.938 107.6 51.1 -57.9 -49.0 5.6 39.6 7.9 54 52 A A H <>S+ 0 0 7 -4,-2.7 5,-2.3 1,-0.2 -1,-0.2 0.908 112.1 47.1 -56.1 -43.3 5.0 40.9 11.5 55 53 A V H ><5S+ 0 0 37 -4,-1.9 3,-1.6 1,-0.2 -1,-0.2 0.923 109.9 52.2 -66.8 -44.5 8.1 39.0 12.7 56 54 A K H 3<5S+ 0 0 144 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.816 106.1 56.6 -57.8 -31.7 10.2 40.3 9.7 57 55 A E T 3<5S- 0 0 152 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.412 129.1 -93.8 -84.2 1.0 9.2 43.8 10.7 58 56 A G T X 5S+ 0 0 56 -3,-1.6 3,-0.5 1,-0.4 2,-0.2 0.468 79.7 135.1 103.4 3.3 10.5 43.5 14.2 59 57 A K T 3 S- 0 0 11 -35,-0.4 3,-2.6 -32,-0.3 -1,-0.2 0.883 88.2-144.3 48.4 52.6 7.9 39.5 18.7 61 59 A Q T < S+ 0 0 176 -3,-0.5 -30,-0.4 1,-0.3 -1,-0.2 -0.185 81.4 19.5 -51.9 129.0 11.7 39.3 18.2 62 60 A G T 3 S+ 0 0 33 1,-0.3 -23,-0.4 -3,-0.2 -1,-0.3 0.062 91.4 130.7 98.0 -24.4 12.9 35.7 18.4 63 61 A L < - 0 0 3 -3,-2.6 -1,-0.3 -4,-0.1 2,-0.3 -0.397 43.9-152.0 -66.3 135.5 9.5 34.2 17.7 64 62 A E E -c 40 0A 52 -25,-2.5 -23,-2.0 -2,-0.1 2,-0.4 -0.817 8.7-133.1-106.4 149.4 9.3 31.5 15.1 65 63 A I E -c 41 0A 4 26,-0.4 28,-2.7 -2,-0.3 29,-1.2 -0.858 22.5-172.0-104.8 138.0 6.2 30.7 12.9 66 64 A G E -cd 42 94A 0 -25,-3.1 -23,-2.1 -2,-0.4 29,-0.2 -0.896 15.4-135.5-125.5 154.6 4.9 27.2 12.3 67 65 A A E - d 0 95A 2 27,-2.5 29,-2.9 -2,-0.3 3,-0.1 -0.657 11.0-138.9-102.3 166.1 2.3 25.6 10.1 68 66 A Q S S- 0 0 5 -25,-0.5 2,-0.3 1,-0.3 31,-0.2 0.421 80.4 -3.7-106.1 -6.2 -0.3 22.9 11.2 69 67 A N - 0 0 19 28,-0.1 2,-0.3 266,-0.1 -1,-0.3 -0.947 57.4-168.8-172.4 164.3 -0.1 20.8 8.0 70 68 A T - 0 0 0 -2,-0.3 13,-0.2 -3,-0.1 2,-0.2 -0.962 23.7-120.4-155.3 156.4 1.5 20.5 4.6 71 69 A Y - 0 0 18 11,-2.7 -2,-0.0 -2,-0.3 7,-0.0 -0.522 23.1-128.6 -88.7 170.9 1.1 18.4 1.5 72 70 A F S S+ 0 0 49 -2,-0.2 2,-0.3 11,-0.1 11,-0.1 0.449 82.8 78.9-105.3 -2.2 4.1 16.4 0.2 73 71 A E S S- 0 0 95 1,-0.1 12,-0.2 5,-0.0 -2,-0.2 -0.782 75.0-135.7 -99.8 151.6 4.1 17.6 -3.5 74 72 A D S S- 0 0 44 -2,-0.3 2,-0.3 1,-0.3 11,-0.3 0.884 79.6 -21.7 -72.0 -41.1 5.6 21.0 -4.5 75 73 A N S S+ 0 0 97 195,-0.1 2,-0.3 10,-0.1 -1,-0.3 -0.978 85.1 82.7-158.3 164.1 2.8 21.9 -6.7 76 74 A G B S-J 269 0C 18 193,-2.3 2,-2.3 -2,-0.3 193,-1.6 -0.888 76.3 -8.2 138.6-158.0 -0.1 20.4 -8.7 77 75 A A S S+ 0 0 49 -2,-0.3 2,-0.2 191,-0.2 191,-0.1 -0.376 80.1 118.1 -82.3 65.3 -3.6 19.0 -8.9 78 76 A F > - 0 0 30 -2,-2.3 3,-2.3 3,-0.1 -1,-0.1 -0.596 52.4-155.4-132.0 67.5 -4.3 19.0 -5.1 79 77 A T T 3 S+ 0 0 0 1,-0.3 -2,-0.1 -2,-0.2 190,-0.0 -0.164 77.7 15.0 -47.1 125.1 -7.3 21.4 -4.7 80 78 A G T 3 S+ 0 0 23 1,-0.3 -1,-0.3 244,-0.1 2,-0.2 0.277 97.4 124.3 93.1 -9.8 -7.3 22.7 -1.1 81 79 A E < - 0 0 9 -3,-2.3 2,-0.5 218,-0.1 -1,-0.3 -0.530 57.5-128.1 -88.9 153.0 -3.8 21.7 -0.1 82 80 A T - 0 0 23 -2,-0.2 -11,-2.7 217,-0.1 187,-0.1 -0.863 23.8-134.4 -99.0 126.6 -1.0 23.9 1.2 83 81 A S > - 0 0 12 -2,-0.5 4,-2.1 -13,-0.2 -9,-0.1 -0.631 6.7-141.8 -82.5 136.9 2.4 23.6 -0.5 84 82 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.758 106.0 59.3 -64.9 -25.2 5.8 23.3 1.4 85 83 A V H > S+ 0 0 47 -11,-0.3 4,-2.0 -12,-0.2 5,-0.1 0.920 106.9 45.0 -65.4 -46.3 7.3 25.5 -1.3 86 84 A A H > S+ 0 0 3 -12,-0.2 4,-0.8 2,-0.2 187,-0.2 0.890 114.7 49.2 -65.2 -41.3 4.7 28.3 -0.4 87 85 A L H >X>S+ 0 0 0 -4,-2.1 5,-1.7 1,-0.2 3,-0.9 0.943 112.2 46.6 -59.5 -52.7 5.4 27.7 3.3 88 86 A A H ><5S+ 0 0 30 -4,-2.5 3,-1.2 1,-0.2 -2,-0.2 0.862 104.5 61.2 -63.1 -37.0 9.2 27.8 3.1 89 87 A D H 3<5S+ 0 0 96 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.753 103.1 52.1 -65.4 -23.4 9.1 31.0 0.9 90 88 A L H <<5S- 0 0 13 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.628 121.6-106.2 -81.3 -16.5 7.4 32.9 3.8 91 89 A G T <<5 + 0 0 43 -3,-1.2 -26,-0.4 -4,-0.6 -3,-0.2 0.665 57.8 167.1 93.6 20.4 10.1 31.8 6.3 92 90 A V < - 0 0 5 -5,-1.7 -1,-0.3 1,-0.1 -26,-0.2 -0.485 13.9-172.2 -61.5 136.5 7.9 29.3 8.1 93 91 A K + 0 0 69 -28,-2.7 33,-2.6 1,-0.2 2,-0.3 0.802 59.1 38.9-104.6 -39.1 10.3 27.2 10.3 94 92 A Y E -de 66 126A 4 -29,-1.2 -27,-2.5 31,-0.2 2,-0.4 -0.864 56.8-165.1-117.2 147.3 8.2 24.4 11.7 95 93 A V E -de 67 127A 0 31,-2.2 33,-2.5 -2,-0.3 2,-0.3 -0.935 14.8-143.9-134.0 116.8 5.4 22.2 10.3 96 94 A V E + e 0 128A 0 -29,-2.9 2,-0.3 -2,-0.4 33,-0.2 -0.599 27.7 173.9 -73.8 129.9 3.2 20.1 12.5 97 95 A I E + e 0 129A 1 31,-2.7 33,-2.6 -2,-0.3 -28,-0.1 -0.980 53.2 25.7-137.0 152.0 2.3 16.8 10.8 98 96 A G S S+ 0 0 0 -2,-0.3 5,-0.1 31,-0.2 -1,-0.1 0.603 70.7 172.8 73.4 13.6 0.4 13.7 12.0 99 97 A H >> - 0 0 8 -31,-0.2 4,-2.3 1,-0.1 3,-0.8 -0.225 43.4-118.4 -50.0 142.8 -1.7 15.5 14.6 100 98 A S H 3> S+ 0 0 7 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.834 115.0 59.1 -57.7 -34.0 -4.4 13.2 16.1 101 99 A E H 3>>S+ 0 0 20 2,-0.2 4,-2.1 1,-0.2 5,-0.6 0.886 110.0 42.2 -63.0 -37.9 -7.1 15.5 14.8 102 100 A R H <>5S+ 0 0 13 -3,-0.8 6,-1.9 3,-0.2 4,-0.8 0.861 115.3 48.8 -77.9 -37.0 -5.8 14.9 11.2 103 101 A R H <5S+ 0 0 40 -4,-2.3 4,-0.4 4,-0.2 -2,-0.2 0.925 122.6 35.0 -62.5 -45.6 -5.2 11.2 11.7 104 102 A E H <5S+ 0 0 139 -4,-3.0 3,-0.4 -5,-0.2 -2,-0.2 0.988 130.4 25.9 -73.8 -62.4 -8.7 10.8 13.2 105 103 A L H <5S+ 0 0 57 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.1 0.795 130.9 36.3 -78.2 -30.5 -10.9 13.3 11.3 106 104 A F S < - 0 0 56 -2,-0.2 4,-2.4 1,-0.1 3,-0.3 -0.668 24.1-115.2-108.2 159.2 -1.8 7.8 7.2 110 108 A D H > S+ 0 0 31 -2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.849 115.7 56.0 -56.4 -38.1 1.7 7.0 8.4 111 109 A E H > S+ 0 0 111 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.897 108.8 46.0 -67.5 -40.2 2.9 6.7 4.8 112 110 A E H > S+ 0 0 52 -3,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.910 110.7 53.9 -63.5 -47.3 1.7 10.3 4.0 113 111 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.913 107.9 50.8 -51.1 -47.0 3.2 11.6 7.2 114 112 A N H X S+ 0 0 33 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.898 109.2 49.8 -61.6 -43.5 6.6 10.1 6.1 115 113 A K H X S+ 0 0 110 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.906 111.2 50.6 -59.5 -42.5 6.4 11.8 2.7 116 114 A K H X S+ 0 0 8 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.908 105.9 54.4 -64.4 -44.1 5.6 15.1 4.4 117 115 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.928 111.5 46.0 -54.3 -47.3 8.6 14.8 6.8 118 116 A H H X S+ 0 0 65 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.915 113.5 48.0 -61.8 -45.8 10.8 14.4 3.8 119 117 A A H X S+ 0 0 8 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.887 109.8 53.6 -62.1 -41.4 9.2 17.3 1.9 120 118 A I H <>S+ 0 0 0 -4,-3.1 5,-2.4 1,-0.2 3,-0.3 0.932 112.5 42.9 -60.7 -48.9 9.5 19.5 5.0 121 119 A F H ><5S+ 0 0 28 -4,-2.1 3,-2.2 1,-0.2 -1,-0.2 0.887 107.4 60.6 -62.6 -42.6 13.2 18.9 5.3 122 120 A K H 3<5S+ 0 0 146 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.849 106.9 47.5 -53.9 -37.1 13.8 19.2 1.5 123 121 A H T 3<5S- 0 0 43 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.133 123.9-103.2 -96.3 19.1 12.5 22.8 1.8 124 122 A G T < 5S+ 0 0 73 -3,-2.2 -3,-0.2 1,-0.2 2,-0.2 0.697 82.4 117.9 72.2 23.9 14.7 23.7 4.8 125 123 A M < - 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0 0 4 -40,-3.0 2,-1.9 -2,-0.6 -38,-0.2 -0.923 16.1-149.7-110.9 116.5 -0.2 12.9 22.4 172 170 A P > + 0 0 2 0, 0.0 3,-2.2 0, 0.0 4,-0.1 -0.619 24.4 173.2 -80.7 80.3 -2.0 10.9 25.0 173 171 A I G > S+ 0 0 30 -2,-1.9 3,-2.5 -40,-0.5 -39,-0.2 0.836 72.4 69.4 -59.0 -33.0 -5.1 10.5 22.9 174 172 A W G 3 S+ 0 0 8 -41,-1.3 6,-0.3 1,-0.3 -1,-0.3 0.656 94.6 56.2 -56.8 -19.9 -6.4 8.2 25.6 175 173 A A G < S+ 0 0 26 -3,-2.2 2,-0.6 4,-0.1 4,-0.3 0.395 89.1 96.9 -92.6 1.5 -6.7 11.3 27.8 176 174 A I S < S- 0 0 100 -3,-2.5 -41,-0.1 1,-0.2 5,-0.1 -0.828 103.4 -16.5-100.8 122.0 -8.9 13.1 25.3 177 175 A G S S+ 0 0 86 -2,-0.6 -1,-0.2 1,-0.1 -2,-0.1 0.495 116.0 92.7 71.8 4.6 -12.7 13.1 25.7 178 176 A T S S- 0 0 62 2,-0.2 -2,-0.1 -5,-0.1 3,-0.1 0.474 92.6-125.1-105.3 -7.4 -12.4 10.2 28.1 179 177 A G S S+ 0 0 76 1,-0.3 2,-0.2 -4,-0.3 -4,-0.1 0.334 72.3 128.4 74.7 -8.0 -12.2 12.2 31.4 180 178 A K - 0 0 82 -6,-0.3 2,-0.4 1,-0.0 -1,-0.3 -0.494 49.4-142.5 -78.6 149.0 -8.9 10.3 32.0 181 179 A S - 0 0 96 -2,-0.2 2,-0.5 -3,-0.1 -5,-0.1 -0.901 6.1-144.1-119.6 143.7 -5.7 12.2 32.9 182 180 A S - 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0 0 84 -2,-0.4 3,-1.6 20,-0.1 4,-1.5 -0.828 48.8 -97.3-129.0 167.8 -9.5 26.3 -22.7 475 218 B P T 34 S+ 0 0 32 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.865 121.1 57.1 -51.5 -37.0 -9.5 29.7 -24.4 476 219 B N T 34 S+ 0 0 146 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.534 119.4 27.3 -78.1 -5.1 -10.2 28.0 -27.8 477 220 B N T <> S+ 0 0 32 -3,-1.6 4,-1.7 2,-0.1 3,-0.2 0.430 87.7 98.2-133.8 -0.9 -13.4 26.3 -26.6 478 221 B I H X S+ 0 0 3 -4,-1.5 4,-2.6 1,-0.2 5,-0.2 0.893 85.7 53.6 -55.5 -43.9 -14.9 28.5 -23.8 479 222 B K H > S+ 0 0 150 -4,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.883 105.6 53.6 -59.1 -42.9 -17.3 30.1 -26.2 480 223 B E H 4 S+ 0 0 99 -3,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.873 113.7 42.2 -61.3 -40.9 -18.7 26.7 -27.3 481 224 B Y H >< S+ 0 0 18 -4,-1.7 3,-1.1 1,-0.2 6,-0.2 0.907 112.2 52.4 -74.6 -41.4 -19.4 25.7 -23.7 482 225 B M H 3< S+ 0 0 28 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.757 100.4 64.0 -67.7 -26.0 -20.9 29.0 -22.6 483 226 B A T 3< S+ 0 0 78 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.729 79.4 105.5 -68.5 -24.3 -23.3 29.0 -25.5 484 227 B Q S X S- 0 0 53 -3,-1.1 3,-1.1 -4,-0.4 -44,-0.0 -0.312 79.3-124.0 -64.5 143.2 -25.0 25.9 -24.1 485 228 B T T 3 S+ 0 0 98 1,-0.3 -1,-0.1 3,-0.0 -3,-0.0 0.824 105.2 35.9 -60.0 -39.3 -28.4 26.6 -22.6 486 229 B D T 3 S+ 0 0 28 -20,-0.0 2,-0.6 2,-0.0 -1,-0.3 0.302 94.3 94.5-104.2 9.4 -27.7 25.1 -19.1 487 230 B I < + 0 0 4 -3,-1.1 -19,-0.2 -6,-0.2 3,-0.1 -0.905 40.1 170.0-103.4 114.8 -24.0 26.1 -18.7 488 231 B D - 0 0 9 -21,-3.2 -226,-1.9 -2,-0.6 2,-0.3 0.313 62.9 -30.9-106.9 4.1 -23.6 29.4 -16.8 489 232 B G E -lr 262 468D 0 -22,-0.6 -20,-2.3 -228,-0.2 2,-0.3 -0.986 60.6-100.2 170.8-166.1 -19.9 29.3 -16.3 490 233 B A E -lr 263 469D 2 -228,-1.3 -226,-2.5 -2,-0.3 2,-0.8 -0.991 7.3-145.0-151.0 136.4 -16.8 27.2 -15.8 491 234 B L E -l 264 0D 8 -22,-1.8 2,-0.4 -2,-0.3 -226,-0.2 -0.923 40.6-161.2 -99.1 105.8 -14.6 26.1 -12.9 492 235 B V E -l 265 0D 1 -228,-2.4 -226,-2.9 -2,-0.8 -20,-0.1 -0.780 20.7-177.4-108.6 131.8 -11.3 26.2 -14.8 493 236 B G S > S+ 0 0 21 -2,-0.4 3,-2.2 -22,-0.2 4,-0.3 0.790 73.9 10.3 -86.5-105.2 -8.0 24.5 -13.9 494 237 B G G > S+ 0 0 43 1,-0.3 3,-1.6 2,-0.2 4,-0.4 0.797 121.1 62.6 -50.6 -40.7 -4.8 24.9 -16.0 495 238 B A G 3 S+ 0 0 1 -22,-0.4 -1,-0.3 1,-0.3 10,-0.2 0.420 98.7 57.9 -72.0 2.3 -6.2 27.7 -18.2 496 239 B S G < S+ 0 0 0 -3,-2.2 -1,-0.3 -230,-0.2 -2,-0.2 0.515 85.3 79.6-102.1 -8.3 -6.6 30.0 -15.1 497 240 B L S < S+ 0 0 46 -3,-1.6 2,-0.4 -4,-0.3 -2,-0.1 0.778 88.4 56.6 -71.0 -30.1 -2.9 29.9 -14.0 498 241 B K S >> S- 0 0 126 -4,-0.4 4,-2.6 1,-0.1 3,-1.2 -0.887 76.0-136.7-110.0 134.0 -1.7 32.4 -16.5 499 242 B V H 3> S+ 0 0 34 -2,-0.4 4,-2.2 1,-0.2 5,-0.2 0.900 105.2 59.4 -48.1 -43.7 -3.0 36.0 -16.9 500 243 B E H 34 S+ 0 0 133 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.739 112.7 36.8 -64.4 -27.2 -2.9 35.6 -20.7 501 244 B D H <> S+ 0 0 38 -3,-1.2 4,-1.7 2,-0.1 3,-0.3 0.851 112.8 56.2 -86.8 -45.0 -5.4 32.6 -20.6 502 245 B F H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.886 103.2 54.9 -58.0 -44.2 -7.6 33.8 -17.8 503 246 B V H X S+ 0 0 22 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.865 107.5 51.2 -56.7 -39.1 -8.4 37.1 -19.5 504 247 B Q H > S+ 0 0 88 -4,-0.4 4,-2.7 -3,-0.3 -1,-0.2 0.858 104.8 56.0 -68.1 -36.8 -9.6 35.1 -22.6 505 248 B L H < S+ 0 0 0 -4,-1.7 4,-0.3 -10,-0.2 -2,-0.2 0.947 110.5 45.8 -58.8 -46.0 -11.9 32.9 -20.4 506 249 B L H >< S+ 0 0 1 -4,-1.9 3,-1.2 1,-0.2 4,-0.3 0.922 114.4 46.7 -62.7 -47.2 -13.6 36.1 -19.1 507 250 B E H >< S+ 0 0 108 -4,-2.2 3,-0.9 1,-0.3 -1,-0.2 0.850 109.3 54.5 -65.5 -36.5 -13.9 37.7 -22.6 508 251 B G T 3< S+ 0 0 11 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.424 102.1 61.1 -77.0 1.4 -15.3 34.4 -24.1 509 252 B A T < 0 0 4 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.474 360.0 360.0-105.6 -4.6 -18.0 34.2 -21.5 510 253 B K < 0 0 136 -3,-0.9 -218,-0.1 -4,-0.3 -219,-0.0 -0.021 360.0 360.0 -66.2 360.0 -19.9 37.5 -22.2