==== 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 21-APR-08 3CWH . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS . AUTHOR A.Y.KOVALEVSKY,P.LANGAN,J.P.GLUSKER . 387 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 19 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 146 37.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.3 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 3 2 0 1 1 1 1 1 0 2 0 0 0 0 1 0 0 2 0 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 4 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 PARALLEL BRIDGES PER LADDER . 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 N 0 0 161 0, 0.0 306,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 63.8 5.6 38.4 16.1 2 3 A Y + 0 0 51 1,-0.2 308,-0.1 308,-0.1 309,-0.1 0.956 360.0 169.6 66.1 52.8 7.6 38.8 19.3 3 4 A Q - 0 0 174 307,-0.1 2,-0.2 303,-0.0 -1,-0.2 -0.759 26.3-132.5 -95.3 139.6 9.1 35.3 19.2 4 5 A P - 0 0 13 0, 0.0 43,-0.1 0, 0.0 303,-0.0 -0.622 18.8-169.0 -94.8 156.8 11.9 34.6 21.7 5 6 A T > - 0 0 58 -2,-0.2 3,-3.5 1,-0.0 4,-0.4 -0.983 41.4-104.6-138.7 146.8 15.2 33.0 21.0 6 7 A P G > S+ 0 0 73 0, 0.0 3,-1.5 0, 0.0 42,-0.1 0.768 116.8 73.1 -42.6 -27.1 17.8 31.7 23.5 7 8 A E G 3 S+ 0 0 177 1,-0.3 40,-0.1 2,-0.1 41,-0.1 0.558 84.8 67.1 -67.0 -5.2 19.8 34.8 22.5 8 9 A D G < S- 0 0 29 -3,-3.5 -1,-0.3 38,-0.2 275,-0.1 0.729 103.0-130.3 -85.0 -23.8 17.3 36.9 24.6 9 10 A R < + 0 0 63 -3,-1.5 274,-2.4 -4,-0.4 2,-0.5 0.702 44.0 165.2 79.9 25.8 18.5 35.3 27.9 10 11 A F E +a 283 0A 3 -5,-0.3 38,-2.3 36,-0.3 39,-1.0 -0.613 9.7 174.3 -77.0 122.3 15.0 34.4 29.2 11 12 A T E -ab 284 49A 0 272,-0.9 274,-0.7 -2,-0.5 2,-0.3 -0.871 14.3-159.7-127.8 160.5 15.2 31.9 32.1 12 13 A F E -ab 285 50A 0 37,-1.4 39,-2.9 -2,-0.3 2,-0.4 -0.937 20.6-117.0-135.6 160.7 12.7 30.3 34.5 13 14 A G E >> - b 0 51A 0 272,-0.9 3,-2.1 -2,-0.3 4,-0.9 -0.778 21.7-130.8 -97.5 142.0 12.8 28.6 37.9 14 15 A L H 3> S+ 0 0 10 37,-2.2 4,-1.0 -2,-0.4 38,-0.1 0.790 110.4 56.9 -57.9 -29.4 11.7 24.9 38.1 15 16 A W H 34 S+ 0 0 41 3,-0.1 -1,-0.3 2,-0.1 5,-0.1 0.352 99.2 62.5 -84.1 2.5 9.5 26.0 41.0 16 17 A T H X4 S+ 0 0 0 -3,-2.1 3,-1.4 2,-0.1 -2,-0.2 0.917 114.7 23.6 -90.9 -68.8 7.6 28.6 38.9 17 18 A V H 3< S+ 0 0 1 -4,-0.9 -2,-0.1 1,-0.3 -3,-0.1 0.908 123.5 60.4 -63.4 -40.1 5.9 26.7 36.1 18 19 A G T 3< S+ 0 0 18 -4,-1.0 15,-0.4 -5,-0.4 -1,-0.3 0.528 73.0 129.9 -65.5 -7.0 6.1 23.7 38.4 19 20 A W < - 0 0 60 -3,-1.4 -3,-0.1 1,-0.2 12,-0.0 -0.252 47.6-156.1 -52.3 128.2 4.0 25.4 41.1 20 21 A Q - 0 0 101 2,-0.1 10,-2.3 -5,-0.1 9,-1.1 0.673 37.9-111.4 -84.3 -16.2 1.2 23.0 42.1 21 22 A G + 0 0 0 1,-0.3 2,-0.5 7,-0.2 270,-0.1 0.610 59.4 150.8 100.1 12.9 -1.2 25.7 43.4 22 23 A R + 0 0 167 6,-0.1 -1,-0.3 8,-0.1 5,-0.2 -0.689 16.5 171.7 -83.0 123.7 -1.4 25.2 47.2 23 24 A D B > -F 26 0B 48 3,-1.2 3,-2.2 -2,-0.5 0, 0.0 -0.761 52.0 -88.2-123.0 167.4 -2.0 28.5 49.0 24 25 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.892 128.8 37.2 -44.2 -45.4 -2.8 29.1 52.7 25 26 A F T 3 S+ 0 0 195 1,-0.0 2,-0.3 2,-0.0 -3,-0.0 -0.088 117.2 47.3-102.3 38.6 -6.5 28.6 52.0 26 27 A G B < -F 23 0B 12 -3,-2.2 -3,-1.2 0, 0.0 3,-0.1 -0.903 68.4-121.6-173.9 144.5 -6.5 25.9 49.4 27 28 A D - 0 0 113 -2,-0.3 -4,-0.2 -5,-0.2 2,-0.1 -0.215 59.6 -68.5 -76.4 175.4 -5.1 22.5 48.4 28 29 A A - 0 0 49 -6,-0.1 -7,-0.2 1,-0.1 -1,-0.2 -0.420 38.0-168.9 -67.3 139.4 -3.1 22.0 45.2 29 30 A T S S+ 0 0 61 -9,-1.1 2,-0.3 -2,-0.1 -8,-0.2 0.522 70.7 53.8-104.0 -11.3 -5.2 22.3 42.0 30 31 A R S S- 0 0 14 -10,-2.3 2,-0.1 264,-0.1 3,-0.1 -0.885 81.4-118.0-124.3 155.8 -2.4 20.9 39.7 31 32 A R - 0 0 145 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.456 47.2 -76.0 -89.3 161.3 -0.4 17.7 39.7 32 33 A A - 0 0 46 -2,-0.1 2,-0.4 1,-0.1 -1,-0.1 -0.290 39.3-143.7 -61.6 140.2 3.4 17.5 40.1 33 34 A L - 0 0 25 -15,-0.4 -1,-0.1 -3,-0.1 -15,-0.0 -0.878 15.9-129.7-103.1 132.6 5.5 18.4 37.1 34 35 A D >> - 0 0 44 -2,-0.4 3,-1.8 1,-0.1 4,-1.6 -0.683 19.8-122.9 -83.3 133.6 8.7 16.3 36.6 35 36 A P H 3> S+ 0 0 30 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.798 111.2 54.0 -44.0 -39.2 11.8 18.5 36.1 36 37 A V H 3> S+ 0 0 9 1,-0.2 4,-1.1 2,-0.2 -3,-0.0 0.817 107.3 53.7 -66.2 -30.3 12.7 16.9 32.7 37 38 A E H <> S+ 0 0 77 -3,-1.8 4,-1.8 2,-0.2 3,-0.3 0.897 106.1 49.3 -71.9 -42.6 9.2 17.7 31.6 38 39 A S H X S+ 0 0 2 -4,-1.6 4,-2.2 1,-0.2 5,-0.2 0.912 108.6 57.6 -61.8 -42.3 9.4 21.4 32.4 39 40 A V H X S+ 0 0 0 -4,-1.9 4,-1.8 -5,-0.2 -1,-0.2 0.787 107.3 44.2 -59.7 -34.6 12.8 21.5 30.6 40 41 A R H X S+ 0 0 134 -4,-1.1 4,-1.9 -3,-0.3 -1,-0.2 0.910 113.9 48.6 -79.3 -43.0 11.4 20.3 27.2 41 42 A R H X S+ 0 0 119 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.865 115.2 46.7 -62.0 -38.8 8.3 22.5 27.2 42 43 A L H X>S+ 0 0 0 -4,-2.2 5,-1.5 2,-0.2 4,-1.4 0.959 109.9 49.9 -70.4 -51.8 10.5 25.5 28.0 43 44 A A H <5S+ 0 0 29 -4,-1.8 3,-0.3 1,-0.3 -2,-0.2 0.878 111.5 53.9 -52.4 -37.6 13.2 24.9 25.5 44 45 A E H <5S+ 0 0 134 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.868 103.3 53.9 -64.8 -42.1 10.3 24.5 23.0 45 46 A L H <5S- 0 0 43 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.754 127.6 -90.1 -70.0 -22.5 8.8 27.9 23.9 46 47 A G T <5S+ 0 0 11 -4,-1.4 -36,-0.3 -3,-0.3 -38,-0.2 0.612 73.9 145.8 123.3 20.4 12.0 29.8 23.2 47 48 A A < - 0 0 4 -5,-1.5 -36,-0.2 1,-0.1 3,-0.1 -0.066 42.9-146.0 -80.2-178.9 13.9 29.9 26.5 48 49 A H - 0 0 43 -38,-2.3 36,-1.9 1,-0.4 2,-0.3 0.643 66.8 -38.0-116.7 -37.4 17.7 29.8 27.3 49 50 A G E -bc 11 84A 0 -39,-1.0 -37,-1.4 34,-0.3 -1,-0.4 -0.968 50.2-107.6-172.4-173.2 17.8 28.0 30.6 50 51 A V E -b 12 0A 0 34,-2.3 37,-0.4 -2,-0.3 -37,-0.2 -0.993 13.6-148.6-142.1 149.5 16.4 27.1 34.1 51 52 A T E -b 13 0A 0 -39,-2.9 -37,-2.2 -2,-0.3 2,-0.3 -0.586 21.2-174.4-108.6 169.0 17.2 27.8 37.7 52 53 A F E -g 88 0C 0 35,-0.6 37,-2.5 -39,-0.2 2,-0.3 -0.994 28.3-124.5-163.8 160.7 16.5 25.6 40.8 53 54 A H E >> -g 89 0C 16 -2,-0.3 3,-2.8 35,-0.2 4,-1.3 -0.812 38.9-117.1-103.0 145.2 16.5 24.9 44.5 54 55 A D H >> S+ 0 0 8 35,-1.3 4,-3.1 -2,-0.3 3,-0.7 0.926 118.8 54.8 -44.4 -52.1 18.3 21.8 45.8 55 56 A D H 34 S+ 0 0 36 1,-0.2 -1,-0.3 2,-0.2 5,-0.3 0.554 101.1 59.2 -61.0 -10.8 15.0 20.5 47.0 56 57 A D H <4 S+ 0 0 50 -3,-2.8 -1,-0.2 3,-0.1 -2,-0.2 0.848 118.4 27.1 -85.0 -40.7 13.4 20.9 43.4 57 58 A L H << S+ 0 0 5 -4,-1.3 -2,-0.2 -3,-0.7 -3,-0.1 0.841 131.6 36.4 -89.4 -41.1 15.9 18.6 41.7 58 59 A I S < S- 0 0 7 -4,-3.1 -1,-0.3 -5,-0.3 4,-0.1 -0.881 89.3-129.6-120.4 98.2 16.8 16.4 44.7 59 60 A P > - 0 0 60 0, 0.0 3,-2.0 0, 0.0 -3,-0.1 -0.091 38.0 -90.7 -46.7 134.9 13.8 15.6 47.0 60 61 A F T 3 S+ 0 0 93 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.252 113.7 23.0 -53.5 125.1 14.5 16.2 50.7 61 62 A G T 3 S+ 0 0 76 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.410 86.1 153.0 98.0 -0.3 15.9 13.1 52.4 62 63 A S < - 0 0 17 -3,-2.0 -1,-0.3 -4,-0.1 2,-0.1 -0.407 44.1-122.3 -66.6 135.6 17.1 11.6 49.2 63 64 A S > - 0 0 48 -2,-0.1 4,-2.8 1,-0.1 5,-0.2 -0.358 26.8-107.7 -72.8 156.5 20.0 9.1 49.5 64 65 A D H > S+ 0 0 89 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.672 119.9 60.5 -59.2 -14.5 23.2 9.8 47.6 65 66 A S H >> S+ 0 0 74 2,-0.2 4,-1.1 1,-0.1 3,-0.7 0.965 111.1 32.9 -77.1 -56.9 22.0 6.9 45.4 66 67 A E H 3> S+ 0 0 90 1,-0.2 4,-1.3 2,-0.2 -2,-0.2 0.811 112.6 68.2 -68.3 -27.8 18.7 8.3 44.2 67 68 A R H 3X S+ 0 0 34 -4,-2.8 4,-1.0 1,-0.2 -1,-0.2 0.813 99.2 47.7 -60.7 -32.7 20.5 11.7 44.3 68 69 A E H X S+ 0 0 117 -4,-3.0 4,-2.3 1,-0.2 3,-0.5 0.916 110.5 54.0 -60.7 -45.3 20.7 14.4 29.9 77 78 A A H 3X S+ 0 0 0 -4,-1.7 4,-1.2 1,-0.3 5,-0.3 0.937 104.1 54.9 -54.7 -50.4 17.6 16.6 29.5 78 79 A L H 3X S+ 0 0 3 -4,-2.8 4,-1.8 1,-0.2 5,-0.3 0.826 112.1 46.3 -52.0 -35.7 19.7 19.7 29.4 79 80 A D H << S+ 0 0 89 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.887 105.8 53.0 -79.4 -40.9 21.6 18.2 26.5 80 81 A D H < S+ 0 0 82 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.662 125.2 31.0 -67.5 -15.7 18.8 16.9 24.3 81 82 A T H < S- 0 0 39 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.628 99.8-128.2-114.4 -24.6 17.4 20.4 24.5 82 83 A G < + 0 0 50 -4,-1.8 -3,-0.2 -5,-0.3 -4,-0.1 0.402 52.7 151.9 88.4 -3.1 20.5 22.6 24.8 83 84 A M - 0 0 9 -6,-0.3 -34,-0.3 -5,-0.3 -1,-0.2 -0.205 31.5-145.4 -60.8 153.3 19.1 24.5 27.9 84 85 A K B -c 49 0A 127 -36,-1.9 -34,-2.3 -5,-0.0 45,-0.1 -0.720 9.7-138.3-116.3 167.7 21.6 26.0 30.4 85 86 A V + 0 0 10 -2,-0.2 -34,-0.1 -36,-0.2 -36,-0.1 -0.755 29.0 163.8-127.1 81.7 21.6 26.5 34.2 86 87 A P + 0 0 6 0, 0.0 46,-1.5 0, 0.0 45,-0.6 0.352 63.7 32.8 -84.3 9.2 23.1 30.0 35.0 87 88 A M E + h 0 132C 4 -37,-0.4 -35,-0.6 44,-0.2 2,-0.3 -0.964 57.9 179.8-163.1 143.9 21.8 30.2 38.6 88 89 A A E -gh 52 133C 0 44,-1.2 46,-1.7 -2,-0.3 2,-0.3 -0.990 3.9-175.7-147.5 151.7 21.1 28.0 41.6 89 90 A T E -gh 53 134C 9 -37,-2.5 -35,-1.3 -2,-0.3 2,-0.2 -0.916 23.2-112.7-143.2 169.1 19.9 28.3 45.2 90 91 A T - 0 0 12 44,-0.6 2,-0.7 -2,-0.3 46,-0.3 -0.620 24.3-125.7-101.0 163.4 19.2 26.5 48.5 91 92 A N + 0 0 14 -2,-0.2 2,-0.4 26,-0.1 4,-0.3 -0.703 42.0 154.3-112.0 80.2 15.8 25.8 50.1 92 93 A L + 0 0 23 -2,-0.7 47,-0.4 44,-0.3 -1,-0.1 -0.304 64.0 56.8 -99.7 50.4 16.0 27.1 53.6 93 94 A F S S+ 0 0 35 -2,-0.4 -1,-0.2 45,-0.1 5,-0.1 0.536 89.0 60.1-144.9 -32.0 12.2 27.7 54.1 94 95 A T S S+ 0 0 94 -3,-0.2 -2,-0.1 3,-0.0 4,-0.0 0.984 84.0 75.2 -72.4 -61.2 10.0 24.6 53.6 95 96 A H S > S- 0 0 79 -4,-0.3 3,-1.4 1,-0.1 0, 0.0 -0.118 85.2-121.6 -52.4 147.3 11.2 22.0 56.1 96 97 A P G > S+ 0 0 86 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.731 104.2 75.1 -68.0 -20.3 10.0 22.7 59.7 97 98 A V G 3 S+ 0 0 50 1,-0.3 3,-0.3 2,-0.1 -2,-0.1 0.627 93.6 56.9 -65.7 -10.4 13.6 22.8 61.1 98 99 A F G X + 0 0 0 -3,-1.4 3,-0.9 1,-0.2 -1,-0.3 0.118 68.4 115.8-106.4 19.7 13.8 26.3 59.5 99 100 A K T < S+ 0 0 149 -3,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.693 86.9 34.3 -62.0 -20.0 10.8 27.7 61.2 100 101 A D T 3 S- 0 0 30 1,-0.5 41,-0.3 -3,-0.3 -1,-0.3 0.361 128.6 -85.1-114.9 1.3 13.0 30.3 63.0 101 102 A G < - 0 0 0 -3,-0.9 -1,-0.5 39,-0.1 39,-0.2 -0.632 26.3-112.1 124.0 178.5 15.4 30.7 60.2 102 103 A G S S+ 0 0 0 -2,-0.2 3,-0.4 -3,-0.1 12,-0.2 0.667 104.8 17.9-113.6 -79.7 18.6 29.2 58.7 103 104 A F S S+ 0 0 14 1,-0.2 8,-0.1 11,-0.1 56,-0.1 0.808 139.1 36.3 -65.2 -31.5 21.7 31.4 59.0 104 105 A T S S+ 0 0 3 53,-0.1 -1,-0.2 7,-0.0 53,-0.1 0.400 83.0 131.2-104.5 1.9 20.0 33.5 61.8 105 106 A A - 0 0 2 -3,-0.4 -4,-0.1 1,-0.1 6,-0.1 -0.144 60.1-129.0 -53.0 150.3 18.0 30.9 63.7 106 107 A N S S+ 0 0 101 -6,-0.1 2,-0.7 41,-0.1 -1,-0.1 0.927 90.5 82.9 -70.4 -45.0 18.4 31.0 67.4 107 108 A D S >> S- 0 0 98 1,-0.2 4,-1.1 2,-0.1 3,-1.0 -0.482 73.3-153.1 -64.5 108.4 19.2 27.3 67.8 108 109 A R H 3> S+ 0 0 162 -2,-0.7 4,-1.7 1,-0.3 3,-0.5 0.841 92.4 58.3 -51.2 -39.2 23.0 27.3 67.0 109 110 A D H 3> S+ 0 0 105 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.853 101.0 54.8 -61.5 -37.4 22.8 23.7 65.8 110 111 A V H <> S+ 0 0 11 -3,-1.0 4,-1.5 1,-0.2 -1,-0.2 0.794 105.8 54.8 -67.4 -28.2 20.1 24.6 63.2 111 112 A R H X S+ 0 0 58 -4,-1.1 4,-1.1 -3,-0.5 -2,-0.2 0.932 106.2 48.1 -71.3 -47.7 22.5 27.3 61.8 112 113 A R H >X S+ 0 0 168 -4,-1.7 4,-1.5 1,-0.2 3,-1.1 0.946 110.1 54.2 -57.3 -49.7 25.4 24.9 61.2 113 114 A Y H 3X S+ 0 0 90 -4,-1.9 4,-2.3 1,-0.3 -1,-0.2 0.874 108.4 48.5 -51.1 -45.3 23.0 22.4 59.5 114 115 A A H 3X S+ 0 0 0 -4,-1.5 4,-0.7 -12,-0.2 -1,-0.3 0.689 106.3 57.7 -71.9 -19.3 21.8 25.1 57.1 115 116 A L H X S+ 0 0 40 -4,-1.9 4,-1.1 1,-0.2 3,-0.8 0.810 109.5 54.4 -48.1 -33.2 27.8 24.3 50.7 120 121 A R H >X S+ 0 0 128 -4,-2.7 4,-0.9 1,-0.2 3,-0.8 0.970 107.6 45.8 -67.1 -55.9 26.6 21.0 49.4 121 122 A N H 3< S+ 0 0 0 -4,-1.4 4,-0.3 1,-0.2 -1,-0.2 0.229 105.7 63.6 -77.0 21.3 24.3 22.4 46.7 122 123 A I H <> S+ 0 0 0 -3,-0.8 4,-2.1 -4,-0.2 -1,-0.2 0.701 96.7 54.7-106.2 -36.7 27.1 24.8 45.7 123 124 A D H >S+ 0 0 0 -4,-0.3 5,-2.7 2,-0.2 4,-2.0 0.942 113.3 38.3 -56.1 -48.1 25.8 24.4 41.1 126 127 A V H <5S+ 0 0 47 -4,-2.1 -1,-0.2 3,-0.2 -2,-0.2 0.958 106.7 64.2 -66.2 -52.3 29.3 24.6 39.6 127 128 A E H <5S+ 0 0 127 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.801 113.0 38.1 -40.8 -34.3 29.2 20.9 38.6 128 129 A L H <5S- 0 0 14 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.842 122.8-107.2 -89.4 -34.9 26.4 22.0 36.3 129 130 A G T <5 + 0 0 48 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.1 0.564 53.0 166.1 119.9 14.3 27.9 25.4 35.4 130 131 A A < - 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