==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE(INTRAMOLECULAR OXIDOREDUCTASE)09-OCT-91 1XLE . COMPND 2 MOLECULE: D-XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTHROBACTER SP.; . AUTHOR C.A.COLLYER,K.HENRICK,D.M.BLOW . 786 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35446.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 544 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 1.8 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 44 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 292 37.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.2 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 7 3 1 0 2 2 2 2 2 2 0 0 0 0 2 0 1 1 2 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 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 0 PARALLEL BRIDGES PER LADDER . 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 V 0 0 95 0, 0.0 315,-0.1 0, 0.0 314,-0.1 0.000 360.0 360.0 360.0 119.1 35.5 64.9 34.9 2 3 A Q - 0 0 75 313,-0.1 43,-0.1 43,-0.0 2,-0.1 -0.988 360.0-126.2-133.7 122.7 33.3 68.0 35.3 3 4 A P - 0 0 31 0, 0.0 43,-0.1 0, 0.0 309,-0.0 -0.380 26.3-175.1 -67.9 144.8 33.3 70.9 33.0 4 5 A T > - 0 0 72 -2,-0.1 3,-2.9 1,-0.0 4,-0.4 -0.978 44.1 -99.5-135.6 156.6 33.9 74.4 34.3 5 6 A P G > S+ 0 0 79 0, 0.0 3,-1.2 0, 0.0 42,-0.1 0.741 118.4 68.8 -43.5 -28.5 33.7 77.8 32.5 6 7 A A G 3 S+ 0 0 82 1,-0.2 41,-0.0 2,-0.1 0, 0.0 0.531 86.0 67.6 -68.6 -12.2 37.6 77.6 32.2 7 8 A D G < S- 0 0 39 -3,-2.9 -1,-0.2 38,-0.2 281,-0.2 0.619 100.2-134.9 -84.1 -22.2 37.3 74.7 29.7 8 9 A H < + 0 0 61 -3,-1.2 280,-2.7 -4,-0.4 2,-0.4 0.850 37.4 171.5 62.5 45.0 35.7 77.1 27.1 9 10 A F E -a 288 0A 1 36,-0.3 38,-2.7 -5,-0.3 39,-1.6 -0.643 7.1-177.2 -84.8 127.8 32.9 74.8 26.1 10 11 A T E -ab 289 48A 0 278,-1.9 280,-2.4 -2,-0.4 2,-0.3 -0.908 7.0-169.3-124.3 152.8 30.5 76.6 23.8 11 12 A F E -ab 290 49A 0 37,-1.3 39,-1.9 -2,-0.3 2,-0.3 -0.995 21.0-121.6-140.6 148.7 27.2 75.3 22.3 12 13 A G E >> - b 0 50A 0 278,-1.0 3,-1.1 -2,-0.3 4,-1.0 -0.677 17.5-128.9 -92.7 156.6 24.9 76.7 19.6 13 14 A L H 3> S+ 0 0 10 37,-2.7 4,-1.9 1,-0.3 38,-0.1 0.848 111.7 58.4 -66.4 -35.8 21.2 77.4 20.3 14 15 A W H 34 S+ 0 0 38 36,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.655 99.8 60.7 -67.0 -20.7 20.4 75.4 17.2 15 16 A T H X4 S+ 0 0 0 -3,-1.1 3,-1.4 2,-0.2 -2,-0.2 0.976 117.4 22.9 -73.2 -67.9 22.2 72.3 18.6 16 17 A V H 3< S+ 0 0 0 -4,-1.0 -2,-0.2 1,-0.3 -3,-0.1 0.877 125.4 58.3 -69.5 -31.0 20.2 71.5 21.9 17 18 A G T 3< S+ 0 0 17 -4,-1.9 2,-0.6 -5,-0.3 15,-0.3 0.411 74.1 126.9 -77.8 -1.8 17.3 73.5 20.2 18 19 A W < - 0 0 51 -3,-1.4 -3,-0.1 1,-0.2 -4,-0.1 -0.414 48.3-158.9 -62.4 114.3 17.4 71.0 17.2 19 20 A T - 0 0 27 -2,-0.6 9,-2.3 1,-0.1 10,-2.0 0.618 37.9-103.4 -76.8 -14.9 13.7 69.9 17.0 20 21 A G + 0 0 0 1,-0.3 2,-0.2 7,-0.3 276,-0.1 0.248 66.8 146.7 108.6 -10.4 14.2 66.7 15.0 21 22 A A + 0 0 51 8,-0.1 -1,-0.3 2,-0.1 5,-0.2 -0.398 18.5 162.3 -65.1 123.1 13.0 67.7 11.6 22 23 A D B > -F 25 0B 66 3,-1.6 3,-0.7 -2,-0.2 5,-0.1 -0.672 55.4 -84.7-127.1-171.4 15.0 65.8 9.0 23 24 A P T 3 S+ 0 0 111 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.749 125.8 39.6 -68.5 -27.2 14.4 65.1 5.2 24 25 A F T 3 S+ 0 0 198 1,-0.1 2,-0.3 2,-0.0 -3,-0.1 0.375 122.5 15.8-105.6 6.5 12.2 62.0 5.8 25 26 A G B < S-F 22 0B 27 -3,-0.7 -3,-1.6 -5,-0.1 2,-0.1 -0.981 72.4 -92.0-166.7 174.1 10.2 63.2 8.9 26 27 A V - 0 0 116 -2,-0.3 -2,-0.0 -5,-0.2 0, 0.0 -0.402 56.8 -65.0 -92.9 170.5 9.0 66.0 11.2 27 28 A A - 0 0 43 1,-0.1 -7,-0.3 -2,-0.1 -1,-0.2 -0.232 37.1-167.8 -47.3 141.7 10.1 67.5 14.5 28 29 A T + 0 0 48 -9,-2.3 2,-0.3 270,-0.1 -8,-0.2 0.431 70.0 50.2-111.4 -10.1 10.1 65.0 17.4 29 30 A R S S- 0 0 16 -10,-2.0 -8,-0.1 270,-0.1 3,-0.1 -0.913 87.8-104.8-125.6 151.0 10.6 67.6 20.1 30 31 A K - 0 0 72 -2,-0.3 -2,-0.1 1,-0.2 -1,-0.0 -0.207 52.3 -80.3 -72.0 161.7 8.9 70.9 21.0 31 32 A N - 0 0 146 1,-0.1 2,-0.4 -4,-0.1 -1,-0.2 -0.310 46.5-125.7 -61.7 148.4 10.6 74.2 20.3 32 33 A L - 0 0 26 -15,-0.3 -1,-0.1 -3,-0.1 -15,-0.1 -0.848 16.5-126.4 -93.9 132.2 13.2 75.2 23.0 33 34 A D > - 0 0 88 -2,-0.4 4,-1.2 1,-0.1 3,-0.5 -0.712 15.5-136.9 -78.2 132.7 12.9 78.6 24.7 34 35 A P H > S+ 0 0 31 0, 0.0 4,-1.9 0, 0.0 3,-0.4 0.840 102.7 57.3 -54.9 -42.0 16.2 80.5 24.3 35 36 A V H > S+ 0 0 38 1,-0.3 4,-1.5 2,-0.2 5,-0.1 0.907 108.5 46.5 -52.6 -50.9 16.0 81.7 27.9 36 37 A E H > S+ 0 0 81 -3,-0.5 4,-2.0 2,-0.2 -1,-0.3 0.746 106.9 57.2 -63.7 -31.1 15.9 78.1 29.1 37 38 A A H X S+ 0 0 0 -4,-1.2 4,-1.6 -3,-0.4 -2,-0.2 0.927 108.4 48.6 -66.8 -47.7 18.7 77.0 26.8 38 39 A V H X S+ 0 0 0 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.813 113.8 44.6 -56.5 -50.1 21.0 79.6 28.4 39 40 A H H X S+ 0 0 73 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.892 113.1 50.5 -65.7 -50.5 20.1 78.6 32.0 40 41 A K H X S+ 0 0 53 -4,-2.0 4,-0.6 1,-0.2 -2,-0.2 0.841 111.9 44.7 -59.6 -42.8 20.4 74.9 31.4 41 42 A L H X>S+ 0 0 0 -4,-1.6 5,-2.2 2,-0.2 4,-1.4 0.714 106.5 62.9 -76.5 -29.5 23.8 75.0 29.8 42 43 A A H <5S+ 0 0 31 -4,-1.0 3,-0.3 1,-0.2 -2,-0.2 0.903 106.9 43.2 -63.3 -46.2 24.9 77.3 32.5 43 44 A E H <5S+ 0 0 145 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.658 108.5 61.1 -75.6 -19.2 24.3 74.6 35.1 44 45 A L H <5S- 0 0 31 -4,-0.6 -1,-0.2 -5,-0.1 -2,-0.2 0.810 123.7 -96.2 -77.3 -34.6 25.9 72.0 32.8 45 46 A G T <5 + 0 0 8 -4,-1.4 -36,-0.3 -3,-0.3 -38,-0.2 0.205 67.1 158.4 135.2 -9.7 29.3 73.7 32.7 46 47 A A < - 0 0 4 -5,-2.2 -1,-0.2 1,-0.1 -36,-0.2 0.024 35.0-157.8 -52.0 146.6 29.1 75.7 29.6 47 48 A Y S S- 0 0 57 -38,-2.7 36,-1.3 1,-0.3 2,-0.3 0.887 70.9 -21.9 -88.2 -54.7 31.3 78.7 29.0 48 49 A G E -bc 10 83A 0 -39,-1.6 -37,-1.3 34,-0.2 -1,-0.3 -0.915 52.9-116.8-155.2 178.5 29.0 80.3 26.4 49 50 A I E -b 11 0A 0 34,-1.9 37,-0.5 -2,-0.3 2,-0.3 -0.826 19.6-163.4-118.6 153.1 26.2 80.1 23.8 50 51 A T E +b 12 0A 0 -39,-1.9 -37,-2.7 -2,-0.3 2,-0.3 -0.927 12.5 178.3-134.1 158.0 26.3 80.8 20.1 51 52 A F E -g 87 0C 0 35,-0.7 37,-2.0 -2,-0.3 2,-0.3 -0.973 29.9-119.6-156.7 166.2 23.4 81.5 17.7 52 53 A H E >> -g 88 0C 19 -2,-0.3 3,-2.2 35,-0.2 4,-1.0 -0.840 43.1-108.3-100.6 141.1 22.4 82.3 14.1 53 54 A D H >> S+ 0 0 16 35,-1.7 4,-2.6 -2,-0.3 3,-1.2 0.892 119.9 43.5 -43.0 -60.1 20.3 85.6 13.7 54 55 A N H 34 S+ 0 0 43 1,-0.3 -1,-0.3 2,-0.2 5,-0.2 0.505 97.4 72.2 -70.8 -0.5 17.1 83.5 13.0 55 56 A D H <4 S+ 0 0 51 -3,-2.2 -1,-0.3 3,-0.1 -2,-0.2 0.887 119.8 18.9 -74.5 -39.2 17.6 81.0 15.8 56 57 A L H << S+ 0 0 7 -3,-1.2 -2,-0.2 -4,-1.0 -3,-0.1 0.860 129.3 45.4 -94.1 -57.2 16.7 83.8 18.2 57 58 A I S < S- 0 0 12 -4,-2.6 -1,-0.2 -5,-0.3 9,-0.1 -0.815 86.2-125.4-102.9 115.2 14.9 86.4 16.0 58 59 A P > - 0 0 58 0, 0.0 3,-1.5 0, 0.0 -3,-0.1 -0.133 23.6-115.6 -50.9 151.5 12.3 85.1 13.7 59 60 A F T 3 S+ 0 0 92 1,-0.3 -2,-0.0 -5,-0.2 -5,-0.0 0.875 117.0 36.9 -58.4 -44.6 12.8 86.1 10.0 60 61 A D T 3 S+ 0 0 136 2,-0.0 -1,-0.3 0, 0.0 2,-0.0 0.049 85.1 145.3 -92.2 13.3 9.6 88.2 10.1 61 62 A A < - 0 0 25 -3,-1.5 2,-0.1 4,-0.1 -4,-0.0 -0.296 45.6-131.7 -56.0 133.8 9.9 89.5 13.7 62 63 A T > - 0 0 78 1,-0.1 4,-2.7 -2,-0.0 5,-0.2 -0.341 28.9-102.3 -78.4 170.8 8.5 93.1 14.2 63 64 A E H > S+ 0 0 76 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.864 124.2 50.7 -62.3 -41.6 10.7 95.6 16.0 64 65 A A H > S+ 0 0 77 2,-0.2 4,-2.2 1,-0.2 3,-0.4 0.999 113.4 46.8 -60.3 -62.4 8.7 95.3 19.3 65 66 A E H > S+ 0 0 101 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.907 111.6 50.0 -45.3 -53.3 9.1 91.5 19.0 66 67 A R H X S+ 0 0 89 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.899 111.3 49.8 -53.7 -46.3 12.9 91.7 18.2 67 68 A E H X S+ 0 0 126 -4,-2.4 4,-2.2 -3,-0.4 -1,-0.2 0.911 110.5 49.0 -62.5 -43.0 13.4 94.0 21.2 68 69 A K H X S+ 0 0 131 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.975 112.3 47.2 -59.3 -56.5 11.5 91.7 23.6 69 70 A I H X S+ 0 0 36 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.866 113.0 49.8 -53.6 -48.1 13.3 88.6 22.5 70 71 A L H X S+ 0 0 8 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.830 110.6 49.3 -62.2 -38.3 16.6 90.4 22.8 71 72 A G H X S+ 0 0 38 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.764 111.6 49.2 -69.9 -33.1 15.8 91.7 26.3 72 73 A D H X S+ 0 0 68 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.886 114.8 44.0 -71.3 -44.5 14.8 88.3 27.5 73 74 A F H X S+ 0 0 1 -4,-1.9 4,-2.3 -5,-0.2 -2,-0.2 0.908 114.2 49.0 -72.3 -42.0 18.0 86.7 26.1 74 75 A N H X S+ 0 0 67 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.763 109.7 53.6 -66.3 -29.9 20.2 89.4 27.4 75 76 A Q H X S+ 0 0 116 -4,-0.9 4,-3.0 2,-0.2 -2,-0.2 0.950 109.1 48.7 -62.7 -57.9 18.5 89.1 30.8 76 77 A A H X S+ 0 0 2 -4,-1.8 4,-2.8 1,-0.3 6,-0.2 0.882 110.5 50.1 -48.2 -53.7 19.3 85.3 30.8 77 78 A L H X S+ 0 0 18 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.885 111.7 48.4 -56.8 -47.0 22.9 85.9 29.9 78 79 A K H < S+ 0 0 76 -4,-1.4 -2,-0.2 2,-0.2 -1,-0.2 0.918 112.9 48.7 -62.6 -48.2 23.3 88.5 32.7 79 80 A D H < S+ 0 0 104 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.890 123.0 31.0 -58.6 -48.0 21.6 86.1 35.2 80 81 A T H < S- 0 0 39 -4,-2.8 -2,-0.2 -5,-0.1 -1,-0.2 0.691 99.1-126.9 -90.6 -21.9 23.8 83.1 34.2 81 82 A G < + 0 0 64 -4,-2.8 -3,-0.2 1,-0.3 -4,-0.1 0.368 50.3 157.5 89.5 3.0 27.1 84.8 33.2 82 83 A L - 0 0 15 -5,-0.4 -1,-0.3 -6,-0.2 -34,-0.2 -0.376 32.8-140.3 -64.5 136.0 27.3 83.1 29.8 83 84 A K B -c 48 0A 62 -36,-1.3 -34,-1.9 -2,-0.1 45,-0.1 -0.405 5.6-138.5 -91.1 165.5 29.4 84.8 27.2 84 85 A V + 0 0 5 43,-0.3 -34,-0.1 -36,-0.2 3,-0.1 -0.789 30.9 167.8-127.9 82.5 28.4 85.0 23.4 85 86 A P + 0 0 3 0, 0.0 46,-2.4 0, 0.0 45,-1.4 0.721 62.6 24.8 -75.9 -25.3 31.8 84.3 21.7 86 87 A M E - h 0 131C 2 -37,-0.5 -35,-0.7 43,-0.2 2,-0.3 -0.993 57.3-177.4-145.1 146.3 30.4 83.7 18.1 87 88 A V E -gh 51 132C 0 44,-1.4 46,-1.4 -2,-0.3 2,-0.3 -0.954 12.7-173.7-134.7 145.4 27.3 84.7 16.2 88 89 A T E -gh 52 133C 4 -37,-2.0 -35,-1.7 -2,-0.3 2,-0.4 -0.866 20.8-113.5-142.7 168.3 26.5 83.6 12.6 89 90 A T - 0 0 10 44,-0.7 2,-1.0 -2,-0.3 46,-0.3 -0.831 16.7-131.1-107.5 147.4 23.9 84.4 9.9 90 91 A N + 0 0 14 -2,-0.4 4,-0.2 1,-0.1 -36,-0.1 -0.816 39.6 155.1 -97.3 103.0 21.3 82.1 8.5 91 92 A L + 0 0 22 -2,-1.0 47,-0.2 44,-0.3 -1,-0.1 -0.171 65.4 57.9-111.8 34.7 21.6 82.4 4.7 92 93 A F S S+ 0 0 35 45,-0.1 -1,-0.1 9,-0.0 8,-0.1 0.635 85.7 61.8-139.2 -23.6 20.1 78.9 4.0 93 94 A S S S+ 0 0 75 3,-0.0 -2,-0.1 4,-0.0 5,-0.0 0.867 80.8 77.9 -84.3 -39.3 16.6 78.3 5.3 94 95 A H S > S- 0 0 77 -4,-0.2 3,-1.7 1,-0.1 4,-0.2 -0.412 86.2-119.0 -65.1 144.1 14.3 80.8 3.7 95 96 A P G > S+ 0 0 94 0, 0.0 3,-2.3 0, 0.0 4,-0.1 0.867 110.9 71.3 -49.7 -35.5 13.3 79.9 0.0 96 97 A V G 3 S+ 0 0 37 1,-0.3 3,-0.5 2,-0.1 13,-0.1 0.916 95.1 55.3 -49.2 -44.5 14.9 83.2 -1.1 97 98 A F G X S+ 0 0 0 -3,-1.7 3,-2.5 1,-0.2 -1,-0.3 0.374 71.0 114.7 -75.3 10.3 18.3 81.5 -0.3 98 99 A K T < S+ 0 0 162 -3,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.577 86.4 33.6 -55.7 -23.5 17.8 78.4 -2.6 99 100 A D T 3 S- 0 0 34 1,-0.6 41,-0.4 -3,-0.5 -1,-0.3 0.158 130.6 -79.6-115.5 8.1 20.6 79.3 -5.0 100 101 A G < - 0 0 0 -3,-2.5 -1,-0.6 39,-0.1 39,-0.1 -0.665 27.4-117.8 122.1 179.0 22.9 80.8 -2.3 101 102 A G S > S+ 0 0 0 -2,-0.2 3,-1.6 -3,-0.1 12,-0.2 0.506 109.0 22.9-117.2 -87.3 23.1 84.2 -0.5 102 103 A F T 3 S+ 0 0 13 1,-0.3 57,-0.1 11,-0.1 56,-0.1 0.763 137.5 35.1 -50.5 -36.9 26.5 85.6 -1.5 103 104 A T T 3 S+ 0 0 3 52,-0.1 -1,-0.3 53,-0.1 37,-0.1 0.136 80.7 136.9-113.8 26.7 26.7 83.5 -4.7 104 105 A S < - 0 0 3 -3,-1.6 -4,-0.1 1,-0.1 -3,-0.1 -0.330 58.6-130.6 -61.4 153.8 23.1 83.4 -5.8 105 106 A N S S+ 0 0 102 -5,-0.1 2,-0.4 41,-0.0 -1,-0.1 0.822 91.3 83.1 -77.2 -34.3 22.7 84.0 -9.6 106 107 A D S > S- 0 0 81 1,-0.1 4,-1.6 2,-0.0 -2,-0.1 -0.575 72.2-153.4 -75.3 127.0 20.0 86.6 -8.9 107 108 A R H > S+ 0 0 156 -2,-0.4 4,-1.8 2,-0.2 5,-0.1 0.851 91.1 55.5 -74.3 -36.0 21.6 90.0 -8.1 108 109 A S H >> S+ 0 0 81 2,-0.2 4,-2.4 1,-0.2 3,-0.6 0.981 108.4 50.2 -66.0 -48.1 18.8 91.4 -5.8 109 110 A I H 3> S+ 0 0 30 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.926 107.1 54.2 -47.7 -49.5 19.1 88.2 -3.6 110 111 A R H 3X S+ 0 0 52 -4,-1.6 4,-2.2 1,-0.2 -1,-0.3 0.914 109.9 47.2 -56.9 -42.2 22.9 88.7 -3.3 111 112 A R H X S+ 0 0 38 -4,-2.6 4,-1.4 2,-0.2 3,-1.0 0.956 111.8 46.1 -52.2 -56.6 26.1 93.6 7.7 119 120 A H H 3X S+ 0 0 136 -4,-2.4 4,-1.8 1,-0.3 3,-0.3 0.921 111.0 54.5 -50.9 -47.6 23.2 94.1 10.1 120 121 A N H 3X S+ 0 0 6 -4,-1.3 4,-3.0 -5,-0.3 -1,-0.3 0.871 100.2 60.2 -61.1 -33.1 24.2 90.8 11.8 121 122 A I H S+ 0 0 0 -4,-3.0 5,-1.7 1,-0.2 4,-0.4 0.872 111.5 46.6 -53.4 -43.6 27.5 90.3 16.9 125 126 A A H ><5S+ 0 0 28 -4,-2.4 3,-1.4 2,-0.2 -1,-0.2 0.932 110.5 50.9 -67.3 -47.0 29.4 93.4 18.1 126 127 A E H 3<5S+ 0 0 135 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.924 107.9 55.5 -60.7 -40.2 26.7 94.5 20.6 127 128 A M T 3<5S- 0 0 24 -4,-2.8 -43,-0.3 -5,-0.1 -1,-0.3 0.497 114.0-116.4 -65.2 -13.1 26.7 90.9 22.0 128 129 A G T < 5 + 0 0 41 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.563 57.2 159.6 83.2 13.4 30.5 90.9 22.8 129 130 A A < - 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0 0 20 -3,-0.5 2,-1.0 -4,-0.2 3,-0.1 -0.969 69.6-133.3-133.8 150.3 27.3 78.5 -12.5 148 149 A D > - 0 0 105 -2,-0.3 4,-2.8 1,-0.2 5,-0.1 -0.914 33.4-158.3 -95.9 104.5 30.1 80.5 -14.0 149 150 A L H > S+ 0 0 79 -2,-1.0 4,-1.4 2,-0.2 -1,-0.2 0.768 86.1 51.7 -64.6 -27.7 32.6 79.2 -11.4 150 151 A A H > S+ 0 0 66 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.948 114.3 46.1 -71.9 -44.1 35.2 82.1 -11.8 151 152 A A H > S+ 0 0 29 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.887 104.9 60.2 -66.7 -37.1 32.2 84.5 -11.2 152 153 A A H X S+ 0 0 7 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.895 108.9 45.1 -58.1 -43.4 30.9 82.4 -8.2 153 154 A L H X S+ 0 0 66 -4,-1.4 4,-3.1 -3,-0.2 -2,-0.2 0.861 110.7 51.8 -70.6 -37.9 34.3 83.0 -6.5 154 155 A D H X S+ 0 0 67 -4,-1.9 4,-3.0 2,-0.2 -2,-0.2 0.926 112.3 47.0 -62.0 -45.8 34.4 86.8 -7.3 155 156 A R H X S+ 0 0 76 -4,-2.6 4,-2.1 2,-0.2 5,-0.2 0.903 112.4 50.1 -62.3 -41.6 30.9 87.1 -5.9 156 157 A M H X S+ 0 0 16 -4,-2.0 4,-2.5 -5,-0.3 5,-0.2 0.981 113.8 46.3 -58.3 -54.1 32.0 85.1 -2.8 157 158 A R H X S+ 0 0 81 -4,-3.1 4,-3.6 1,-0.2 5,-0.3 0.928 108.5 54.2 -52.9 -48.4 35.0 87.4 -2.4 158 159 A E H X S+ 0 0 101 -4,-3.0 4,-1.9 -5,-0.2 -1,-0.2 0.914 111.7 45.0 -56.2 -48.7 33.0 90.6 -2.9 159 160 A G H X S+ 0 0 4 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.914 116.5 45.1 -63.6 -48.6 30.6 89.7 -0.1 160 161 A V H X S+ 0 0 1 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.902 114.9 46.3 -67.9 -42.2 33.4 88.5 2.3 161 162 A D H X S+ 0 0 18 -4,-3.6 4,-2.8 -5,-0.2 -1,-0.2 0.886 111.5 53.7 -70.5 -33.3 35.7 91.6 1.7 162 163 A T H X S+ 0 0 62 -4,-1.9 4,-2.1 -5,-0.3 -2,-0.2 0.887 111.0 45.6 -63.1 -40.9 32.6 93.9 2.1 163 164 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.817 116.2 46.3 -67.5 -38.5 31.8 92.3 5.5 164 165 A A H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.882 109.8 53.1 -72.1 -42.7 35.5 92.6 6.5 165 166 A G H X S+ 0 0 13 -4,-2.8 4,-3.1 2,-0.2 -2,-0.2 0.963 109.4 50.1 -58.6 -53.3 35.8 96.2 5.2 166 167 A Y H X S+ 0 0 53 -4,-2.1 4,-2.2 1,-0.2 6,-0.2 0.926 108.6 52.2 -54.1 -49.4 32.8 97.1 7.4 167 168 A I H X>S+ 0 0 4 -4,-1.9 5,-1.2 2,-0.2 4,-0.7 0.927 112.7 44.9 -52.8 -52.3 34.4 95.4 10.5 168 169 A K H ><5S+ 0 0 76 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.979 113.7 50.0 -56.8 -58.5 37.6 97.4 10.0 169 170 A D H 3<5S+ 0 0 142 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.786 111.3 48.3 -50.7 -40.8 35.7 100.7 9.4 170 171 A K H 3<5S- 0 0 108 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.447 106.6-120.6 -78.6 -11.8 33.5 100.3 12.5 171 172 A G T <<5 + 0 0 55 -3,-1.7 -3,-0.2 -4,-0.7 2,-0.1 0.481 54.4 162.6 76.3 11.3 36.3 99.5 15.0 172 173 A Y < - 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0 0 55 -3,-1.8 -4,-0.1 1,-0.2 -3,-0.0 -0.587 46.2-165.3 -74.5 112.1 54.1 40.6 3.6 413 20 B T - 0 0 23 -2,-0.7 9,-2.3 8,-0.1 10,-1.4 0.550 40.9-101.9 -80.6 -9.3 57.3 42.2 2.3 414 21 B G + 0 0 0 1,-0.3 2,-0.5 7,-0.3 276,-0.1 0.620 63.3 148.0 103.5 9.6 55.9 45.7 1.4 415 22 B A + 0 0 55 6,-0.1 -1,-0.3 3,-0.1 5,-0.2 -0.672 20.6 166.9 -81.5 130.2 55.4 45.9 -2.3 416 23 B D B > -S 419 0G 69 3,-1.4 3,-0.8 -2,-0.5 5,-0.0 -0.515 56.2 -80.8-120.2-168.4 52.4 48.2 -2.8 417 24 B P T 3 S+ 0 0 108 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 0.853 129.7 41.5 -68.7 -33.4 51.3 49.8 -6.2 418 25 B F T 3 S+ 0 0 198 1,-0.1 2,-0.3 2,-0.1 -3,-0.1 0.259 118.6 24.4 -99.9 11.8 53.9 52.6 -5.9 419 26 B G B < -S 416 0G 27 -3,-0.8 -3,-1.4 -5,-0.0 3,-0.1 -0.994 68.4-100.6-172.5 164.1 56.9 50.7 -4.6 420 27 B V - 0 0 119 -2,-0.3 -4,-0.1 -5,-0.2 -2,-0.1 -0.278 59.6 -70.2 -84.1 172.1 59.1 47.6 -4.1 421 28 B A - 0 0 43 -6,-0.1 -7,-0.3 1,-0.1 -1,-0.2 -0.263 33.0-165.0 -64.3 142.9 59.3 45.4 -1.0 422 29 B T + 0 0 62 -9,-2.3 2,-0.3 -3,-0.1 -8,-0.2 0.338 69.8 62.0-109.7 4.3 61.1 47.0 2.0 423 30 B R S S- 0 0 17 -10,-1.4 2,-0.1 270,-0.1 3,-0.1 -0.969 84.1-112.4-132.3 151.6 61.5 43.7 3.9 424 31 B K - 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0 0 4 -5,-1.5 -1,-0.2 1,-0.1 -36,-0.2 -0.179 37.7-153.0 -66.0 155.7 48.9 31.8 18.4 441 48 B Y - 0 0 64 -38,-3.4 36,-1.9 1,-0.2 2,-0.3 0.706 69.5 -9.6 -95.0 -31.0 46.8 28.7 18.0 442 49 B G E -op 404 477F 0 -39,-1.0 -37,-1.1 34,-0.3 2,-0.3 -0.944 53.2-130.8-162.6 174.5 47.2 28.2 14.2 443 50 B I E -o 405 0F 0 34,-1.8 37,-0.4 -2,-0.3 2,-0.3 -0.954 16.4-159.6-138.4 148.9 48.4 29.4 10.9 444 51 B T E -o 406 0F 0 -39,-1.6 -37,-2.1 -2,-0.3 2,-0.3 -0.873 12.7-174.9-126.0 160.6 46.6 29.6 7.5 445 52 B F E -t 481 0H 0 35,-0.9 37,-2.4 -2,-0.3 2,-0.4 -0.992 29.1-124.7-157.8 161.2 48.0 29.8 4.0 446 53 B H E >> -t 482 0H 21 -2,-0.3 3,-1.1 35,-0.2 4,-0.9 -0.807 42.8-112.5 -96.3 148.7 47.3 30.2 0.3 447 54 B D H >> S+ 0 0 13 35,-1.2 4,-3.2 -2,-0.4 3,-1.5 0.929 117.2 47.4 -51.0 -54.5 48.9 27.4 -1.8 448 55 B N H 34 S+ 0 0 48 1,-0.3 -1,-0.3 2,-0.2 5,-0.2 0.678 98.9 71.5 -68.8 -11.6 51.5 29.7 -3.5 449 56 B D H <4 S+ 0 0 50 -3,-1.1 -1,-0.3 3,-0.1 -2,-0.2 0.871 118.6 18.1 -64.8 -43.4 52.4 31.2 -0.1 450 57 B L H << S+ 0 0 9 -3,-1.5 -2,-0.2 -4,-0.9 -3,-0.1 0.820 131.6 43.2 -97.9 -49.4 54.1 27.8 0.8 451 58 B I S < S- 0 0 12 -4,-3.2 -1,-0.3 -5,-0.2 -2,-0.1 -0.889 83.6-127.8-111.0 115.6 54.6 26.2 -2.6 452 59 B P - 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0 0 99 -3,-1.3 2,-0.8 -4,-0.6 3,-0.1 0.232 61.6-139.4 -28.6 130.6 9.1 58.1 24.4 769 376 B N - 0 0 45 1,-0.2 -471,-0.2 -471,-0.1 -1,-0.1 -0.897 15.6-172.9 -99.4 113.1 12.7 58.9 25.2 770 377 B F - 0 0 71 -473,-1.8 -472,-0.2 -2,-0.8 -1,-0.2 0.821 21.3-151.8 -75.3 -29.9 14.6 55.9 23.7 771 378 B A > + 0 0 12 -474,-0.2 4,-1.6 -3,-0.1 -40,-0.2 0.926 39.7 151.6 63.6 48.2 17.8 57.4 25.3 772 379 B F H > + 0 0 90 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.772 68.3 58.2 -79.9 -25.4 20.1 55.9 22.7 773 380 B I H > S+ 0 0 9 2,-0.2 4,-2.5 1,-0.2 3,-0.2 0.968 106.6 47.1 -70.7 -50.2 22.7 58.8 23.2 774 381 B R H > S+ 0 0 96 1,-0.3 4,-1.6 2,-0.2 -2,-0.2 0.927 113.4 49.0 -57.7 -45.9 23.0 58.0 27.0 775 382 B L H X S+ 0 0 24 -4,-1.6 4,-1.2 1,-0.2 -1,-0.3 0.777 110.0 51.3 -62.1 -33.6 23.4 54.3 26.1 776 383 B N H X S+ 0 0 44 -4,-2.0 4,-2.1 -3,-0.2 3,-0.4 0.916 107.9 53.1 -70.1 -44.5 26.1 55.2 23.5 777 384 B Q H X S+ 0 0 12 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.833 104.8 55.2 -54.4 -37.1 27.9 57.2 26.1 778 385 B L H X S+ 0 0 2 -4,-1.6 4,-1.1 2,-0.2 -1,-0.2 0.864 108.9 47.4 -67.9 -39.6 28.0 54.2 28.5 779 386 B A H X S+ 0 0 0 -4,-1.2 4,-2.1 -3,-0.4 3,-0.3 0.917 112.2 49.1 -69.8 -43.4 29.7 52.0 25.9 780 387 B I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.879 110.8 50.3 -63.9 -40.7 32.3 54.7 25.0 781 388 B E H <>S+ 0 0 16 -4,-1.9 5,-1.6 2,-0.2 6,-1.1 0.828 111.3 48.4 -67.6 -30.9 33.2 55.3 28.7 782 389 B H H <5S+ 0 0 12 -4,-1.1 3,-0.5 -3,-0.3 -2,-0.2 0.875 113.3 47.4 -73.7 -39.8 33.6 51.5 29.2 783 390 B L H <5S+ 0 0 0 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.2 0.829 109.5 53.5 -70.8 -36.5 35.8 51.4 26.1 784 391 B L T <5S- 0 0 0 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.559 115.0-119.8 -76.5 -8.1 37.8 54.4 27.4 785 392 B G T 5S+ 0 0 36 -3,-0.5 -3,-0.2 -4,-0.4 -2,-0.1 0.453 80.3 120.4 78.1 14.1 38.3 52.5 30.7 786 393 B S < 0 0 53 -5,-1.6 -4,-0.2 -6,-0.2 -5,-0.1 0.814 360.0 360.0 -69.1 -44.8 36.6 55.2 32.7 787 394 B R 0 0 123 -6,-1.1 -2,-0.1 -9,-0.1 -70,-0.0 -0.583 360.0 360.0 -74.4 360.0 33.8 53.2 34.2