==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 11-OCT-11 3U5T . COMPND 2 MOLECULE: 3-OXOACYL-[ACYL-CARRIER-PROTEIN] REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SINORHIZOBIUM MELILOTI; . AUTHOR Z.ZHANG,S.CHAMALA,B.EVANS,R.FOTI,A.GIZZI,B.HILLERICH,A.KAR,J . 905 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37288.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 683 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 127 14.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 59 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 340 37.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 2.5 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 5 2 0 0 0 0 2 2 9 1 1 3 0 0 0 0 4 0 0 0 0 3 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 2 11 9 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 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 1 3 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 4 A N 0 0 164 0, 0.0 2,-0.4 0, 0.0 25,-0.1 0.000 360.0 360.0 360.0 -41.8 11.8 42.9 18.4 2 5 A K - 0 0 109 23,-0.4 25,-2.8 79,-0.1 2,-0.4 -0.743 360.0-161.6 -88.4 138.9 15.4 43.7 17.4 3 6 A V E -a 27 0A 2 -2,-0.4 78,-2.7 23,-0.2 79,-2.4 -0.971 7.4-171.4-126.5 132.4 17.7 45.1 20.1 4 7 A A E -ab 28 82A 0 23,-2.8 25,-2.7 -2,-0.4 2,-0.5 -0.973 13.2-150.6-123.8 134.0 20.9 47.1 19.7 5 8 A I E -ab 29 83A 0 77,-3.4 79,-2.2 -2,-0.4 2,-0.5 -0.905 14.0-166.0 -95.0 127.3 23.4 48.1 22.3 6 9 A V E -ab 30 84A 0 23,-2.3 25,-2.3 -2,-0.5 3,-0.5 -0.969 8.7-150.3-115.5 122.3 25.2 51.3 21.4 7 10 A T E S+ b 0 85A 2 77,-3.5 79,-1.0 -2,-0.5 25,-0.1 -0.608 78.3 12.8 -93.6 146.3 28.3 52.0 23.5 8 11 A G S S+ 0 0 20 -2,-0.2 3,-0.3 78,-0.2 6,-0.3 0.949 85.3 149.7 54.1 53.9 29.4 55.5 24.1 9 12 A A + 0 0 0 22,-2.7 23,-0.2 -3,-0.5 9,-0.1 0.128 30.4 95.6-111.3 20.6 26.1 56.7 22.8 10 13 A S S S+ 0 0 22 21,-0.3 2,-0.3 8,-0.0 -1,-0.2 0.696 87.6 18.5 -86.7 -20.3 25.3 60.0 24.6 11 14 A R S >> S- 0 0 155 -3,-0.3 4,-2.8 31,-0.0 3,-0.7 -0.849 103.8 -17.3-142.8 173.9 26.6 62.5 22.1 12 15 A G H 3> S+ 0 0 42 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.206 124.5 8.0 32.5-125.0 27.6 63.2 18.5 13 16 A I H 3> S+ 0 0 28 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.888 134.5 49.1 -53.7 -47.5 28.3 60.2 16.4 14 17 A G H <> S+ 0 0 0 -3,-0.7 4,-2.6 -6,-0.3 -1,-0.2 0.906 111.7 48.8 -61.1 -44.6 27.0 57.8 19.1 15 18 A A H X S+ 0 0 19 -4,-2.8 4,-3.5 2,-0.2 -2,-0.2 0.933 112.8 48.6 -57.1 -47.0 23.8 59.8 19.6 16 19 A A H X S+ 0 0 12 -4,-2.7 4,-2.3 -5,-0.2 -2,-0.2 0.855 110.9 49.4 -65.6 -36.4 23.3 59.8 15.8 17 20 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 5,-0.2 0.931 113.1 49.0 -67.0 -41.5 23.9 56.1 15.6 18 21 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.956 111.8 47.0 -60.9 -52.5 21.4 55.6 18.4 19 22 A A H X S+ 0 0 50 -4,-3.5 4,-2.5 1,-0.2 -1,-0.2 0.921 115.3 46.9 -55.6 -44.4 18.8 57.8 16.9 20 23 A R H X S+ 0 0 67 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.893 110.6 49.9 -69.2 -42.4 19.2 56.1 13.5 21 24 A L H X>S+ 0 0 0 -4,-2.7 5,-2.6 2,-0.2 4,-1.1 0.932 112.4 49.3 -61.7 -43.0 19.1 52.6 14.8 22 25 A A H ><5S+ 0 0 9 -4,-2.5 3,-0.9 -5,-0.2 -2,-0.2 0.940 110.3 50.7 -57.6 -47.4 15.9 53.5 16.7 23 26 A S H 3<5S+ 0 0 98 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.848 105.7 55.6 -61.5 -36.0 14.5 55.0 13.6 24 27 A D H 3<5S- 0 0 67 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.767 130.7 -98.8 -65.5 -25.0 15.3 51.8 11.7 25 28 A G T <<5S+ 0 0 51 -4,-1.1 -23,-0.4 -3,-0.9 2,-0.3 0.421 76.7 138.1 120.2 -0.1 13.3 50.0 14.4 26 29 A F < - 0 0 26 -5,-2.6 2,-0.6 -6,-0.2 -1,-0.4 -0.601 57.5-125.1 -73.2 133.7 15.8 48.7 16.9 27 30 A T E -a 3 0A 5 -25,-2.8 -23,-2.8 -2,-0.3 2,-0.6 -0.731 40.4-145.9 -68.1 123.3 15.1 49.1 20.5 28 31 A V E -ac 4 53A 0 24,-2.2 26,-2.1 -2,-0.6 2,-0.8 -0.877 17.6-152.7-111.6 122.8 18.3 51.0 21.5 29 32 A V E -ac 5 54A 0 -25,-2.7 -23,-2.3 -2,-0.6 2,-1.1 -0.813 18.0-149.8 -85.7 110.9 20.2 50.7 24.7 30 33 A I E -ac 6 55A 0 24,-3.4 26,-2.3 -2,-0.8 2,-0.5 -0.700 14.8-163.7 -87.2 97.8 21.9 54.1 25.1 31 34 A N E + c 0 56A 2 -25,-2.3 -22,-2.7 -2,-1.1 -21,-0.3 -0.730 17.1 162.3 -89.6 125.4 25.1 53.3 27.0 32 35 A Y E - c 0 57A 26 24,-0.8 26,-1.9 -2,-0.5 4,-0.1 -0.752 28.9-152.1-128.5 176.9 27.0 56.2 28.6 33 36 A A S S+ 0 0 66 -2,-0.2 3,-0.1 24,-0.2 26,-0.1 0.599 74.1 33.5-127.3 -23.1 29.7 56.4 31.3 34 37 A G S S- 0 0 51 1,-0.4 2,-0.1 24,-0.1 -2,-0.1 0.374 111.9 -3.5-104.6-126.3 29.4 59.7 33.1 35 38 A K - 0 0 180 1,-0.1 -1,-0.4 22,-0.0 4,-0.4 -0.442 61.4-138.4 -68.5 148.3 26.4 61.9 33.9 36 39 A A S > S+ 0 0 19 1,-0.2 4,-2.7 2,-0.1 5,-0.2 0.523 76.3 95.2 -91.0 -5.4 23.1 60.5 32.5 37 40 A A H > S+ 0 0 73 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.933 85.5 42.1 -56.8 -62.0 21.6 63.8 31.2 38 41 A A H > S+ 0 0 16 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 115.0 52.7 -51.3 -44.9 22.6 63.8 27.6 39 42 A A H > S+ 0 0 0 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.933 107.5 51.1 -63.4 -42.5 21.8 60.1 27.3 40 43 A E H X S+ 0 0 42 -4,-2.7 4,-3.3 1,-0.2 -1,-0.2 0.912 107.1 55.3 -56.3 -43.5 18.4 60.8 28.7 41 44 A E H X S+ 0 0 123 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.932 108.0 47.9 -53.4 -47.9 18.0 63.5 26.1 42 45 A V H X S+ 0 0 17 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.921 112.8 48.6 -62.0 -44.6 18.8 61.0 23.3 43 46 A A H X S+ 0 0 4 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.939 110.8 50.7 -57.9 -48.8 16.3 58.5 24.8 44 47 A G H X S+ 0 0 33 -4,-3.3 4,-3.3 1,-0.2 5,-0.3 0.954 110.6 48.8 -55.1 -52.1 13.6 61.1 25.1 45 48 A K H X S+ 0 0 138 -4,-2.5 4,-1.3 1,-0.3 -1,-0.2 0.914 109.5 51.2 -56.9 -46.8 14.0 62.2 21.5 46 49 A I H <>S+ 0 0 10 -4,-2.4 5,-2.6 -5,-0.2 -1,-0.3 0.889 113.9 47.5 -55.7 -37.9 13.9 58.6 20.3 47 50 A E H ><5S+ 0 0 41 -4,-2.3 3,-2.8 1,-0.2 -2,-0.2 0.970 106.1 54.1 -70.4 -53.9 10.7 58.3 22.3 48 51 A A H 3<5S+ 0 0 96 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.732 108.7 53.3 -50.7 -25.4 9.0 61.5 21.0 49 52 A A T 3<5S- 0 0 91 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.247 127.2 -95.3 -99.1 11.8 9.6 60.1 17.5 50 53 A G T < 5S+ 0 0 74 -3,-2.8 -3,-0.2 1,-0.3 2,-0.2 0.711 84.9 118.2 87.9 21.3 8.0 56.8 18.0 51 54 A G < - 0 0 19 -5,-2.6 2,-0.4 -6,-0.2 -1,-0.3 -0.574 59.2-116.9-109.7 177.5 10.9 54.6 18.9 52 55 A K + 0 0 110 -26,-0.3 -24,-2.2 -2,-0.2 2,-0.3 -0.961 36.7 161.4-116.9 131.5 12.0 52.6 22.0 53 56 A A E -c 28 0A 1 -2,-0.4 735,-0.4 -26,-0.2 2,-0.3 -0.996 20.0-168.8-147.1 157.7 15.1 53.3 24.0 54 57 A L E -c 29 0A 12 -26,-2.1 -24,-3.4 -2,-0.3 2,-0.3 -0.991 19.3-138.1-138.8 138.9 16.6 52.5 27.4 55 58 A T E -c 30 0A 22 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.765 18.5-174.7 -99.3 152.7 19.7 54.2 28.9 56 59 A A E -c 31 0A 10 -26,-2.3 -24,-0.8 -2,-0.3 2,-0.1 -0.828 15.3-145.6-152.4 105.2 22.4 52.2 30.8 57 60 A Q E +c 32 0A 124 -2,-0.3 -24,-0.2 -26,-0.2 2,-0.2 -0.457 38.3 137.4 -69.5 142.7 25.4 53.6 32.6 58 61 A A - 0 0 10 -26,-1.9 2,-0.6 -2,-0.1 -24,-0.1 -0.709 50.1-126.6 175.8 133.8 28.5 51.4 32.5 59 62 A D > - 0 0 65 -2,-0.2 3,-1.6 1,-0.1 7,-0.2 -0.818 22.7-148.5 -90.1 120.4 32.2 52.0 32.0 60 63 A V T 3 S+ 0 0 9 -2,-0.6 56,-0.2 1,-0.3 -1,-0.1 0.699 91.2 67.4 -71.1 -24.1 33.3 49.6 29.2 61 64 A S T 3 S+ 0 0 18 1,-0.1 -1,-0.3 55,-0.1 48,-0.1 0.611 86.3 88.6 -67.7 -7.8 36.8 49.0 30.5 62 65 A D <> - 0 0 66 -3,-1.6 4,-2.9 1,-0.2 5,-0.3 -0.789 65.5-161.8 -99.5 102.7 35.0 47.2 33.3 63 66 A P H > S+ 0 0 34 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.864 93.5 43.6 -48.4 -47.9 34.4 43.5 32.5 64 67 A A H > S+ 0 0 36 2,-0.2 4,-2.2 1,-0.2 3,-0.4 0.967 112.2 51.6 -64.3 -52.3 31.8 43.2 35.2 65 68 A A H > S+ 0 0 6 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.880 110.7 51.1 -47.6 -42.5 30.1 46.5 34.4 66 69 A V H X S+ 0 0 2 -4,-2.9 4,-2.0 -7,-0.2 -1,-0.3 0.864 106.4 52.8 -65.1 -40.3 30.0 45.3 30.8 67 70 A R H X S+ 0 0 110 -4,-1.8 4,-1.8 -3,-0.4 -1,-0.2 0.852 107.4 52.8 -66.3 -32.9 28.3 42.0 31.7 68 71 A R H X S+ 0 0 145 -4,-2.2 4,-3.7 2,-0.2 5,-0.2 0.936 105.1 55.5 -65.5 -44.9 25.7 43.9 33.6 69 72 A L H X S+ 0 0 5 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.952 110.3 43.2 -52.4 -57.4 24.9 46.0 30.5 70 73 A F H X S+ 0 0 0 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.858 116.1 49.8 -58.4 -35.2 24.3 42.9 28.4 71 74 A A H X S+ 0 0 51 -4,-1.8 4,-3.1 2,-0.2 -2,-0.2 0.897 107.0 53.6 -72.4 -41.8 22.3 41.4 31.2 72 75 A T H X S+ 0 0 54 -4,-3.7 4,-2.3 1,-0.2 -2,-0.2 0.888 111.7 46.9 -55.6 -41.0 20.2 44.5 31.7 73 76 A A H X S+ 0 0 1 -4,-2.0 4,-2.4 -5,-0.2 6,-0.7 0.839 113.5 45.9 -73.7 -35.4 19.3 44.4 28.0 74 77 A E H X S+ 0 0 44 -4,-1.7 4,-2.1 4,-0.2 -2,-0.2 0.911 113.0 51.8 -74.3 -43.5 18.4 40.7 27.9 75 78 A E H < S+ 0 0 83 -4,-3.1 -2,-0.2 2,-0.2 -3,-0.2 0.991 117.9 37.0 -42.8 -77.0 16.4 41.1 31.1 76 79 A A H < S+ 0 0 2 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.885 136.6 13.3 -45.5 -59.2 14.4 44.0 29.7 77 80 A F H < S- 0 0 38 -4,-2.4 -1,-0.2 -5,-0.2 -3,-0.2 0.373 100.5-107.4-118.3 1.3 14.0 43.0 26.0 78 81 A G S < S- 0 0 58 -4,-2.1 2,-0.3 -5,-0.3 -4,-0.2 0.500 78.1 -15.1 93.3 6.5 15.0 39.4 25.7 79 82 A G - 0 0 3 -6,-0.7 2,-0.4 -9,-0.1 -2,-0.1 -0.871 66.3 -89.5 154.0 174.8 18.3 39.4 23.9 80 83 A V E + d 0 125A 0 44,-0.5 46,-3.2 -2,-0.3 -76,-0.2 -0.967 30.3 163.4-122.3 139.1 20.9 41.3 21.9 81 84 A D E + 0 0 5 -78,-2.7 49,-2.0 -2,-0.4 2,-0.4 0.675 67.9 37.0-117.6 -40.2 21.0 41.6 18.1 82 85 A V E -bd 4 130A 3 -79,-2.4 -77,-3.4 47,-0.2 2,-0.4 -0.969 56.0-170.5-127.0 135.0 23.3 44.5 17.4 83 86 A L E -bd 5 131A 0 47,-2.0 49,-3.1 -2,-0.4 2,-0.5 -0.979 3.6-174.6-119.6 131.8 26.4 45.8 19.2 84 87 A V E -bd 6 132A 0 -79,-2.2 -77,-3.5 -2,-0.4 2,-1.3 -0.948 11.5-156.5-129.6 112.4 28.0 49.2 18.3 85 88 A N E +bd 7 133A 1 47,-1.8 49,-1.8 -2,-0.5 -77,-0.1 -0.638 38.2 140.0 -92.0 82.7 31.3 50.1 20.0 86 89 A N + 0 0 35 -2,-1.3 -78,-0.2 -79,-1.0 -1,-0.2 0.678 33.6 112.1 -91.4 -22.7 31.5 53.9 19.9 87 90 A A + 0 0 15 -3,-0.2 2,-0.3 26,-0.1 47,-0.1 -0.245 43.0 123.4 -55.9 137.1 33.0 54.5 23.4 88 91 A G - 0 0 36 25,-0.1 2,-0.3 26,-0.0 18,-0.1 -0.974 45.8-133.6-175.3 171.2 36.5 55.9 23.2 89 92 A I - 0 0 59 -2,-0.3 21,-0.1 17,-0.2 -2,-0.0 -0.978 7.9-165.2-139.2 156.0 38.8 58.7 24.1 90 93 A X + 0 0 92 -2,-0.3 2,-0.2 2,-0.0 59,-0.0 -0.459 15.2 165.9-145.9 65.5 41.3 60.6 22.1 91 94 A P - 0 0 55 0, 0.0 2,-0.6 0, 0.0 58,-0.2 -0.569 34.6-131.5 -69.8 146.5 43.9 62.6 24.0 92 95 A L + 0 0 75 -2,-0.2 2,-0.3 56,-0.1 54,-0.2 -0.922 40.5 145.9-111.5 122.0 46.7 63.6 21.6 93 96 A T - 0 0 30 52,-1.5 55,-0.4 -2,-0.6 54,-0.3 -0.989 47.0-115.1-145.8 141.1 50.4 63.2 22.5 94 97 A T > - 0 0 50 -2,-0.3 3,-1.1 50,-0.1 4,-0.2 -0.361 40.1-109.6 -61.2 157.0 53.5 62.3 20.6 95 98 A I G > S+ 0 0 129 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.911 120.3 56.4 -57.8 -40.8 54.9 59.0 21.7 96 99 A A G 3 S+ 0 0 100 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.727 111.8 42.8 -63.8 -22.6 57.8 60.7 23.4 97 100 A E G < S+ 0 0 145 -3,-1.1 2,-0.6 2,-0.1 -1,-0.3 0.231 83.8 118.4-110.8 13.5 55.4 62.8 25.5 98 101 A T < - 0 0 27 -3,-1.5 2,-0.1 -4,-0.2 -5,-0.0 -0.727 51.5-150.2 -88.0 118.5 52.9 60.1 26.5 99 102 A G > - 0 0 37 -2,-0.6 4,-2.6 1,-0.1 5,-0.2 -0.371 27.2-108.4 -78.9 166.7 52.7 59.5 30.2 100 103 A D H > S+ 0 0 134 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.878 118.9 51.2 -64.7 -40.0 51.8 56.1 31.6 101 104 A A H > S+ 0 0 77 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.922 111.7 48.0 -65.6 -40.8 48.3 57.1 32.7 102 105 A V H > S+ 0 0 49 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.958 114.7 45.1 -62.8 -49.1 47.6 58.5 29.2 103 106 A F H X S+ 0 0 95 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.959 115.8 46.2 -56.9 -53.8 48.9 55.4 27.5 104 107 A D H X S+ 0 0 97 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.826 112.4 51.8 -58.4 -38.5 47.0 53.1 29.8 105 108 A R H X S+ 0 0 120 -4,-2.2 4,-2.7 -5,-0.3 5,-0.4 0.971 108.2 48.4 -66.0 -55.9 43.8 55.1 29.6 106 109 A V H X>S+ 0 0 1 -4,-2.4 4,-1.7 1,-0.2 5,-0.5 0.885 117.0 45.5 -49.7 -42.7 43.7 55.2 25.8 107 110 A I H X>S+ 0 0 43 -4,-2.0 5,-2.2 -5,-0.2 4,-1.4 0.924 111.7 49.7 -68.6 -48.1 44.2 51.4 25.8 108 111 A A H <>S+ 0 0 20 -4,-2.7 5,-2.9 3,-0.2 -2,-0.2 0.969 119.9 34.9 -57.9 -54.7 41.7 50.6 28.5 109 112 A V H <5S+ 0 0 15 -4,-2.7 5,-0.4 3,-0.2 -2,-0.2 0.972 128.4 32.6 -66.2 -56.7 38.9 52.6 27.0 110 113 A N H X5S+ 0 0 0 -4,-1.7 4,-0.5 -5,-0.4 -3,-0.2 0.930 133.7 20.3 -69.6 -50.0 39.5 52.0 23.3 111 114 A L H XX S+ 0 0 9 -4,-1.9 4,-2.1 -5,-0.2 3,-0.6 0.904 110.7 52.3 -63.7 -43.8 30.5 39.3 25.7 121 124 A A H 3X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.3 -1,-0.2 0.888 102.3 59.8 -61.7 -38.5 28.9 39.6 22.4 122 125 A A H 3< S+ 0 0 24 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.823 112.8 39.7 -62.4 -28.1 30.5 36.4 21.2 123 126 A Q H << S+ 0 0 129 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.837 131.1 21.2 -87.9 -32.1 28.8 34.6 24.0 124 127 A R H < S+ 0 0 122 -4,-2.1 -44,-0.5 2,-0.1 -3,-0.2 0.610 81.7 117.6-117.5 -16.7 25.4 36.3 23.9 125 128 A L E < -d 80 0A 5 -4,-3.0 -44,-0.2 -5,-0.2 4,-0.1 -0.345 65.6-117.3 -64.4 132.5 24.6 37.9 20.5 126 129 A R E > - 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