==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 17-FEB-10 2KUC . COMPND 2 MOLECULE: PUTATIVE DISULPHIDE-ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR R.HARRIS,R.FOTI,R.D.SEIDEL,J.B.BONANNO,J.FREEMAN,K.T.BAIN,J. . 121 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8107.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 87 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 10.7 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 . 1 0.8 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 . 17 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 31.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.7 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 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 1 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 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 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 1 A A 0 0 159 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.9 23.3 -1.6 13.6 2 2 A Q + 0 0 164 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.928 360.0 147.8-140.6 112.4 19.5 -1.3 13.8 3 3 A A - 0 0 64 -2,-0.4 2,-0.2 44,-0.1 46,-0.1 -0.985 15.3-179.3-145.1 130.8 17.4 0.6 11.2 4 4 A D - 0 0 104 -2,-0.3 2,-0.1 1,-0.1 49,-0.1 -0.450 2.3-172.3-116.6-167.8 13.8 -0.1 10.1 5 5 A G + 0 0 16 1,-0.2 42,-0.2 -2,-0.2 2,-0.2 -0.366 48.9 18.3-151.8-131.8 11.5 1.5 7.6 6 6 A I - 0 0 5 40,-0.2 2,-0.4 43,-0.2 -1,-0.2 -0.390 54.2-178.1 -63.2 126.1 7.9 1.4 6.4 7 7 A A - 0 0 62 -2,-0.2 2,-0.3 46,-0.1 55,-0.1 -0.948 14.8-147.7-130.5 111.3 5.5 -0.3 8.8 8 8 A F - 0 0 27 -2,-0.4 55,-0.2 55,-0.1 2,-0.2 -0.555 11.1-137.3 -80.3 138.1 1.9 -0.7 7.8 9 9 A R B -a 63 0A 115 53,-0.6 55,-2.9 -2,-0.3 2,-0.5 -0.499 13.0-133.5 -86.2 163.1 -0.8 -0.6 10.5 10 10 A E + 0 0 136 53,-0.2 2,-0.3 -2,-0.2 55,-0.1 -0.941 40.0 138.8-126.8 111.6 -3.7 -3.0 10.5 11 11 A L - 0 0 52 -2,-0.5 5,-0.1 53,-0.2 -2,-0.0 -0.947 50.7 -84.8-143.2 165.0 -7.3 -1.8 11.0 12 12 A S > - 0 0 65 -2,-0.3 4,-2.5 1,-0.1 5,-0.1 -0.126 44.7 -99.6 -70.5 166.1 -10.7 -2.5 9.6 13 13 A F H > S+ 0 0 105 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.912 122.2 43.6 -53.3 -54.2 -12.2 -0.9 6.4 14 14 A P H > S+ 0 0 82 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.908 115.5 49.9 -58.8 -42.8 -14.4 1.7 8.3 15 15 A E H > S+ 0 0 76 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.850 106.3 58.0 -62.9 -36.0 -11.5 2.5 10.6 16 16 A A H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.959 108.6 41.8 -61.7 -54.6 -9.2 2.9 7.7 17 17 A L H X S+ 0 0 46 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.910 117.1 48.8 -60.8 -44.0 -11.1 5.6 6.0 18 18 A K H X S+ 0 0 123 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.912 112.6 47.5 -61.9 -44.2 -11.8 7.4 9.2 19 19 A R H X S+ 0 0 104 -4,-2.8 4,-3.0 2,-0.2 5,-0.4 0.872 108.5 54.9 -68.3 -38.4 -8.2 7.2 10.3 20 20 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.949 111.8 44.6 -57.3 -48.3 -7.0 8.5 6.9 21 21 A E H < S+ 0 0 129 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.902 119.2 40.7 -63.9 -44.0 -9.2 11.6 7.3 22 22 A V H < S+ 0 0 104 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.865 117.3 45.6 -78.5 -35.5 -8.3 12.3 10.9 23 23 A E H < S- 0 0 58 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.885 131.7 -72.5 -78.6 -37.4 -4.6 11.6 10.8 24 24 A D S < S- 0 0 96 -4,-2.0 2,-0.3 -5,-0.4 -4,-0.1 -0.224 74.5 -58.9-174.0 -79.7 -4.0 13.5 7.5 25 25 A K S S+ 0 0 124 1,-0.3 36,-0.1 -6,-0.0 -4,-0.1 -0.910 80.8 38.7 176.5 151.0 -5.2 12.3 4.2 26 26 A L - 0 0 31 -2,-0.3 35,-1.8 34,-0.2 2,-0.5 0.573 58.9-122.2 72.5 142.0 -4.9 9.4 1.7 27 27 A L E -bC 61 90A 8 63,-3.2 63,-2.3 33,-0.2 2,-0.9 -0.974 9.4-155.6-123.2 122.3 -4.7 5.7 2.4 28 28 A F E -bC 62 89A 5 33,-3.1 35,-2.2 -2,-0.5 2,-0.9 -0.838 17.4-161.6 -96.9 101.1 -1.8 3.5 1.2 29 29 A V E -bC 63 88A 9 59,-2.8 59,-2.8 -2,-0.9 2,-1.0 -0.749 4.6-160.0 -93.1 105.9 -3.3 0.0 1.0 30 30 A D E -bC 64 87A 21 33,-3.2 35,-2.3 -2,-0.9 2,-0.6 -0.752 11.2-171.2 -85.5 103.1 -0.7 -2.7 1.0 31 31 A C E +bC 65 86A 3 55,-2.6 55,-3.1 -2,-1.0 2,-0.3 -0.880 10.5 175.1 -99.5 119.5 -2.4 -5.7 -0.5 32 32 A F - 0 0 54 33,-1.0 2,-0.3 -2,-0.6 35,-0.1 -0.860 27.1-124.1-123.9 157.1 -0.3 -8.9 -0.2 33 33 A T > - 0 0 39 51,-0.5 3,-2.6 -2,-0.3 6,-0.1 -0.749 29.1-115.3 -98.7 149.0 -0.8 -12.5 -1.0 34 34 A T T 3 S+ 0 0 93 -2,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.709 109.9 79.3 -53.5 -21.2 -0.3 -15.3 1.6 35 35 A W T 3 S- 0 0 165 1,-0.2 2,-1.5 49,-0.0 -1,-0.3 0.802 74.9-172.1 -54.0 -33.7 2.5 -16.4 -0.7 36 36 A C X + 0 0 54 -3,-2.6 3,-2.0 48,-0.1 -1,-0.2 -0.598 32.9 133.4 69.7 -89.3 4.7 -13.7 0.8 37 37 A G T >> S+ 0 0 29 -2,-1.5 3,-1.5 1,-0.3 4,-0.6 -0.286 76.5 22.3 54.4-115.5 7.6 -14.0 -1.7 38 38 A P H 3> S+ 0 0 39 0, 0.0 4,-2.3 0, 0.0 3,-0.5 0.718 109.5 80.1 -55.0 -24.7 8.6 -10.6 -2.9 39 39 A C H <> S+ 0 0 51 -3,-2.0 4,-1.7 1,-0.3 -2,-0.1 0.880 95.3 43.8 -52.7 -42.0 7.0 -9.0 0.2 40 40 A K H <> S+ 0 0 151 -3,-1.5 4,-1.2 2,-0.2 -1,-0.3 0.745 107.5 60.4 -79.0 -23.2 10.1 -9.9 2.3 41 41 A R H X S+ 0 0 176 -4,-0.6 4,-2.1 -3,-0.5 3,-0.4 0.948 108.7 42.6 -64.7 -49.4 12.4 -8.7 -0.5 42 42 A L H X>S+ 0 0 39 -4,-2.3 5,-1.7 1,-0.2 4,-1.1 0.882 111.3 56.6 -62.3 -38.0 11.0 -5.2 -0.3 43 43 A S H <5S+ 0 0 58 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.795 108.3 50.0 -62.4 -29.3 11.0 -5.5 3.5 44 44 A K H <5S+ 0 0 144 -4,-1.2 -2,-0.2 -3,-0.4 -1,-0.2 0.966 127.1 15.6 -73.3 -56.5 14.8 -6.2 3.2 45 45 A V H ><5S+ 0 0 85 -4,-2.1 3,-0.8 2,-0.1 4,-0.3 0.939 130.9 39.7 -89.6 -52.5 15.9 -3.3 1.0 46 46 A V G ><5S+ 0 0 21 -4,-1.1 3,-1.5 -5,-0.3 2,-0.5 0.876 106.2 64.5 -71.3 -37.2 13.1 -0.7 1.0 47 47 A F G 3 - 0 0 73 -3,-1.5 4,-1.7 -4,-0.3 -43,-0.2 -0.718 56.0-162.3 -88.7 122.0 15.6 3.6 3.9 50 50 A S H > S+ 0 0 90 -2,-0.5 4,-2.9 2,-0.2 5,-0.2 0.866 87.9 51.5 -69.4 -37.4 14.4 6.4 6.2 51 51 A L H > S+ 0 0 124 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.952 112.1 43.4 -68.8 -51.0 13.6 8.9 3.3 52 52 A V H > S+ 0 0 20 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.900 117.9 47.6 -61.6 -40.1 11.5 6.5 1.3 53 53 A A H X S+ 0 0 4 -4,-1.7 4,-3.3 -7,-0.2 5,-0.3 0.936 111.4 50.0 -64.4 -47.4 9.7 5.4 4.5 54 54 A D H X S+ 0 0 91 -4,-2.9 4,-2.6 1,-0.2 5,-0.4 0.907 107.8 53.3 -58.9 -45.5 9.2 8.9 5.7 55 55 A Y H X S+ 0 0 67 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.910 116.3 39.5 -58.3 -43.9 7.7 10.0 2.4 56 56 A F H X S+ 0 0 10 -4,-1.7 4,-1.3 -5,-0.2 -2,-0.2 0.958 118.2 45.8 -69.6 -52.3 5.2 7.2 2.5 57 57 A N H < S+ 0 0 53 -4,-3.3 5,-0.2 1,-0.2 -2,-0.2 0.780 121.6 37.4 -66.1 -30.8 4.4 7.3 6.3 58 58 A R H < S+ 0 0 179 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.887 118.8 43.4 -89.0 -44.0 4.0 11.1 6.4 59 59 A H H < S+ 0 0 80 -4,-1.9 2,-0.3 -5,-0.4 -2,-0.2 0.574 124.2 25.5 -83.2 -9.8 2.3 11.9 3.0 60 60 A F S < S- 0 0 18 -4,-1.3 2,-0.6 -5,-0.1 -33,-0.2 -0.893 80.3-110.4-140.6 169.7 -0.1 9.0 3.4 61 61 A V E - b 0 27A 5 -35,-1.8 -33,-3.1 -2,-0.3 2,-0.2 -0.956 40.0-136.2-104.9 121.2 -1.8 6.8 6.0 62 62 A N E + b 0 28A 10 -2,-0.6 -53,-0.6 -5,-0.2 2,-0.3 -0.521 27.4 171.6 -85.9 142.4 -0.4 3.3 5.8 63 63 A L E -ab 9 29A 6 -35,-2.2 -33,-3.2 -2,-0.2 2,-0.7 -0.952 26.0-147.1-150.1 126.1 -2.5 0.1 6.0 64 64 A K E - b 0 30A 80 -55,-2.9 2,-0.5 -2,-0.3 -53,-0.2 -0.854 26.0-157.7 -91.2 116.4 -1.7 -3.5 5.4 65 65 A M E - b 0 31A 19 -35,-2.3 -33,-1.0 -2,-0.7 2,-0.1 -0.809 9.9-128.6-102.9 132.7 -4.8 -5.1 4.0 66 66 A D - 0 0 41 -2,-0.5 -33,-0.1 4,-0.2 -1,-0.0 -0.355 17.7-173.4 -73.3 157.0 -5.6 -8.8 4.2 67 67 A M S S+ 0 0 15 -35,-0.1 -1,-0.1 -2,-0.1 3,-0.1 0.363 86.4 40.1-128.3 -5.9 -6.4 -10.8 1.1 68 68 A E S S+ 0 0 121 1,-0.1 2,-0.2 4,-0.1 3,-0.1 0.658 123.4 24.2-115.9 -32.8 -7.3 -14.0 2.8 69 69 A K S > S+ 0 0 150 1,-0.2 3,-0.9 3,-0.1 -1,-0.1 -0.683 99.4 48.1-121.3 176.9 -9.2 -12.8 5.8 70 70 A G T 3 S- 0 0 55 1,-0.3 -1,-0.2 -2,-0.2 -4,-0.2 0.892 128.5 -53.0 60.5 48.9 -11.1 -9.6 6.8 71 71 A E T >> S+ 0 0 135 -3,-0.1 3,-1.2 1,-0.1 4,-0.9 0.667 94.3 143.1 64.5 19.1 -13.4 -9.3 3.7 72 72 A G H <> + 0 0 1 -3,-0.9 4,-2.7 1,-0.3 5,-0.2 0.810 55.8 72.7 -59.4 -31.8 -10.3 -9.4 1.5 73 73 A V H 3> S+ 0 0 74 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.821 94.4 52.3 -54.8 -35.7 -12.2 -11.4 -1.1 74 74 A E H <> S+ 0 0 110 -3,-1.2 4,-2.9 2,-0.2 5,-0.3 0.946 112.6 42.0 -69.6 -47.5 -14.1 -8.3 -2.2 75 75 A L H X S+ 0 0 16 -4,-0.9 4,-2.4 1,-0.2 -2,-0.2 0.878 113.7 55.5 -66.8 -35.5 -11.1 -6.1 -2.7 76 76 A R H <>S+ 0 0 111 -4,-2.7 5,-1.8 1,-0.2 4,-0.3 0.935 116.9 34.0 -58.9 -49.3 -9.3 -9.0 -4.4 77 77 A K H <5S+ 0 0 187 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.865 122.2 46.1 -77.0 -37.8 -12.1 -9.6 -6.9 78 78 A K H <5S+ 0 0 141 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.833 116.7 41.3 -80.4 -34.0 -13.1 -5.9 -7.3 79 79 A Y T <5S- 0 0 39 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.412 111.1-119.8 -97.5 1.9 -9.6 -4.4 -7.7 80 80 A G T 5 - 0 0 23 -4,-0.3 2,-0.2 -3,-0.2 -3,-0.2 0.991 26.4-154.0 63.5 76.5 -8.4 -7.2 -9.9 81 81 A V < + 0 0 45 -5,-1.8 -1,-0.1 1,-0.1 3,-0.1 -0.569 22.3 167.5 -77.4 143.3 -5.5 -9.0 -8.3 82 82 A H + 0 0 153 -2,-0.2 -1,-0.1 3,-0.1 2,-0.1 0.594 62.5 7.2-126.8 -32.1 -3.1 -10.7 -10.8 83 83 A A S S- 0 0 45 2,-0.1 3,-0.1 1,-0.0 19,-0.0 -0.355 90.6 -76.1-132.2-148.1 -0.0 -11.5 -8.8 84 84 A Y S S+ 0 0 105 1,-0.2 2,-0.5 -2,-0.1 -51,-0.5 0.932 105.5 48.7 -92.0 -53.7 1.2 -11.5 -5.2 85 85 A P + 0 0 25 0, 0.0 17,-1.6 0, 0.0 2,-0.4 -0.822 61.6 169.9 -96.1 123.8 2.0 -7.8 -4.3 86 86 A T E -CD 31 101A 7 -55,-3.1 -55,-2.6 -2,-0.5 2,-0.5 -0.992 17.2-157.2-134.2 126.3 -0.6 -5.1 -5.1 87 87 A L E -CD 30 100A 13 13,-2.5 13,-3.0 -2,-0.4 2,-0.6 -0.901 6.8-162.3-107.5 124.4 -0.4 -1.5 -4.0 88 88 A L E -CD 29 99A 7 -59,-2.8 -59,-2.8 -2,-0.5 2,-0.8 -0.917 5.8-160.4-109.9 120.4 -3.6 0.5 -3.8 89 89 A F E +CD 28 98A 5 9,-2.1 8,-2.7 -2,-0.6 9,-1.1 -0.871 26.0 172.1 -97.5 106.7 -3.5 4.3 -3.7 90 90 A I E -CD 27 96A 11 -63,-2.3 -63,-3.2 -2,-0.8 6,-0.3 -0.930 27.5-130.4-125.7 139.9 -6.9 5.3 -2.4 91 91 A N > - 0 0 38 4,-3.4 3,-1.9 -2,-0.4 4,-0.1 -0.336 34.7-104.7 -77.9 168.1 -8.3 8.7 -1.3 92 92 A S T 3 S+ 0 0 21 1,-0.3 -71,-0.1 2,-0.2 -1,-0.1 0.715 120.0 68.4 -67.5 -19.0 -10.1 9.2 2.0 93 93 A S T 3 S- 0 0 100 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.630 120.5-108.8 -72.0 -14.6 -13.3 9.3 -0.0 94 94 A G S < S+ 0 0 26 -3,-1.9 2,-0.4 1,-0.3 -2,-0.2 0.666 80.5 122.5 92.6 19.2 -12.8 5.6 -0.7 95 95 A E - 0 0 116 -4,-0.1 -4,-3.4 2,-0.0 -1,-0.3 -0.935 56.7-131.5-114.3 137.4 -11.8 6.0 -4.4 96 96 A V E -D 90 0A 41 -2,-0.4 -6,-0.3 -6,-0.3 3,-0.1 -0.615 12.7-167.5 -86.9 144.6 -8.5 4.8 -5.8 97 97 A V E S+ 0 0 61 -8,-2.7 2,-0.3 1,-0.4 -7,-0.1 0.671 77.5 2.4 -97.7 -23.6 -6.4 7.1 -8.0 98 98 A Y E -D 89 0A 79 -9,-1.1 -9,-2.1 2,-0.0 2,-0.6 -0.948 58.1-146.0-165.1 136.3 -4.1 4.3 -9.2 99 99 A R E -D 88 0A 115 -2,-0.3 2,-0.9 -11,-0.2 -11,-0.2 -0.946 16.4-153.8-108.8 114.2 -3.8 0.5 -8.8 100 100 A L E -D 87 0A 8 -13,-3.0 -13,-2.5 -2,-0.6 2,-0.9 -0.774 8.8-166.6 -91.8 107.0 -0.2 -0.7 -8.8 101 101 A V E +D 86 0A 66 -2,-0.9 -15,-0.2 -15,-0.2 2,-0.2 -0.826 57.6 4.7 -97.5 103.5 -0.1 -4.3 -10.0 102 102 A G S S- 0 0 20 -17,-1.6 2,-0.4 -2,-0.9 -15,-0.3 -0.485 78.5 -94.2 115.8 173.5 3.3 -5.7 -9.2 103 103 A A + 0 0 41 -2,-0.2 2,-0.2 -17,-0.1 3,-0.1 -0.997 33.3 178.5-134.9 132.0 6.4 -4.7 -7.5 104 104 A E - 0 0 90 -2,-0.4 5,-0.1 1,-0.2 -2,-0.0 -0.635 45.0 -59.8-119.9-178.5 9.6 -3.1 -8.9 105 105 A D >> - 0 0 110 -2,-0.2 4,-3.1 3,-0.1 3,-0.6 -0.207 60.0 -96.6 -67.8 157.6 12.8 -1.9 -7.4 106 106 A A H 3> S+ 0 0 20 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.824 122.5 43.6 -43.9 -56.3 12.7 0.9 -4.8 107 107 A P H 3> S+ 0 0 89 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.891 118.9 45.5 -59.0 -39.4 13.5 3.9 -7.1 108 108 A E H <> S+ 0 0 64 -3,-0.6 4,-2.8 2,-0.2 -2,-0.2 0.878 112.1 51.7 -69.7 -39.6 11.0 2.5 -9.7 109 109 A L H X S+ 0 0 13 -4,-3.1 4,-2.1 2,-0.2 -1,-0.2 0.951 110.5 47.0 -62.5 -50.4 8.5 1.8 -7.0 110 110 A L H X S+ 0 0 55 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.867 112.8 51.9 -58.4 -37.4 8.7 5.4 -5.6 111 111 A K H X S+ 0 0 117 -4,-1.7 4,-2.7 -5,-0.3 5,-0.2 0.932 107.5 50.2 -64.3 -48.1 8.4 6.6 -9.2 112 112 A K H X S+ 0 0 42 -4,-2.8 4,-1.5 1,-0.2 -2,-0.2 0.840 107.2 56.8 -60.6 -34.5 5.3 4.5 -9.8 113 113 A V H X S+ 0 0 3 -4,-2.1 4,-2.1 2,-0.2 5,-0.3 0.954 110.8 41.6 -60.4 -50.7 3.8 5.9 -6.7 114 114 A K H X S+ 0 0 93 -4,-1.9 4,-3.4 1,-0.2 -2,-0.2 0.927 114.4 50.7 -65.3 -45.4 4.2 9.5 -7.9 115 115 A L H < S+ 0 0 66 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.771 111.8 50.5 -64.7 -25.8 3.1 8.7 -11.4 116 116 A G H < S+ 0 0 2 -4,-1.5 3,-0.3 -5,-0.2 -1,-0.2 0.888 118.3 34.7 -79.0 -40.9 0.0 7.0 -10.0 117 117 A V H < S+ 0 0 61 -4,-2.1 2,-0.5 1,-0.3 -2,-0.2 0.886 134.7 25.6 -80.6 -40.6 -1.1 9.9 -7.7 118 118 A E S < S- 0 0 143 -4,-3.4 2,-0.6 -5,-0.3 -1,-0.3 -0.790 80.7-164.1-127.7 86.4 0.1 12.7 -10.0 119 119 A S - 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