==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 27-JUL-11 3T5B . COMPND 2 MOLECULE: PROBABLE CHAIN-FATTY-ACID-COA LIGASE FADD13; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.GOYAL,R.SANKARANARAYANAN . 396 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17022.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 286 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 28 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 0 0 0 3 1 2 0 2 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 1 5 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 . 3 3 1 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 1 1 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 M 0 0 114 0, 0.0 2,-0.3 0, 0.0 152,-0.1 0.000 360.0 360.0 360.0 135.3 3.0 5.6 9.1 2 2 A K - 0 0 101 4,-0.0 153,-3.2 3,-0.0 2,-0.4 -0.691 360.0-169.5 -95.4 149.4 4.8 4.6 12.3 3 3 A N > - 0 0 8 -2,-0.3 4,-1.6 151,-0.2 5,-0.1 -0.961 20.0-151.3-142.4 122.4 8.4 5.4 13.0 4 4 A I H > S+ 0 0 0 -2,-0.4 4,-1.2 1,-0.2 -1,-0.1 0.886 99.9 52.7 -59.5 -38.6 10.5 4.0 15.8 5 5 A G H >> S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 3,-0.8 0.947 108.0 48.5 -62.7 -49.5 12.6 7.1 15.9 6 6 A W H 3> S+ 0 0 62 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.769 104.7 61.7 -62.1 -26.7 9.7 9.5 16.2 7 7 A M H 3X S+ 0 0 19 -4,-1.6 4,-1.9 2,-0.2 -1,-0.3 0.866 100.4 52.9 -67.9 -35.3 8.2 7.4 18.9 8 8 A L H < + 0 0 4 -4,-2.8 3,-1.8 -5,-0.2 17,-0.5 -0.417 70.0 158.9-131.4 58.0 7.8 12.3 29.9 16 16 A P T 3 S+ 0 0 38 0, 0.0 17,-1.5 0, 0.0 18,-0.4 0.793 80.5 39.5 -51.4 -33.8 10.9 14.6 29.3 17 17 A R T 3 S+ 0 0 214 15,-0.1 2,-0.2 14,-0.1 -5,-0.1 0.387 88.6 115.8-101.3 4.5 12.1 14.1 32.9 18 18 A L S < S- 0 0 24 -3,-1.8 14,-2.3 1,-0.1 15,-0.2 -0.509 76.0-105.2 -76.0 141.3 11.4 10.4 33.3 19 19 A Q E +A 31 0A 63 12,-0.2 12,-0.3 -2,-0.2 3,-0.1 -0.461 42.7 171.1 -65.4 130.8 14.3 8.1 33.7 20 20 A A E + 0 0 2 10,-3.2 205,-2.1 1,-0.3 2,-0.4 0.722 63.7 20.8-112.3 -35.5 15.0 6.2 30.5 21 21 A Y E +Ab 30 225A 1 9,-1.8 9,-3.1 203,-0.2 2,-0.5 -0.961 58.2 178.7-144.1 120.0 18.3 4.4 31.0 22 22 A V E +Ab 29 226A 0 203,-2.8 205,-2.8 -2,-0.4 7,-0.3 -0.980 4.9 170.2-126.7 118.9 19.9 3.5 34.3 23 23 A E E > > -A 28 0A 6 5,-3.6 5,-2.2 -2,-0.5 3,-1.5 -0.818 8.0-176.1-130.2 88.6 23.2 1.6 34.3 24 24 A P G > 5S+ 0 0 35 0, 0.0 3,-2.4 0, 0.0 -1,-0.2 0.913 78.8 63.3 -48.7 -55.3 24.8 1.5 37.8 25 25 A S G 3 5S+ 0 0 78 202,-0.3 203,-0.1 1,-0.3 -2,-0.0 0.656 118.3 28.7 -49.4 -18.7 28.0 -0.3 36.8 26 26 A T G < 5S- 0 0 88 -3,-1.5 -1,-0.3 2,-0.1 3,-0.1 0.287 108.1-119.6-125.1 6.2 28.9 2.7 34.6 27 27 A D T < 5 + 0 0 132 -3,-2.4 2,-0.6 -4,-0.5 -2,-0.1 0.895 61.7 148.3 56.1 42.7 27.1 5.4 36.6 28 28 A V E < +A 23 0A 26 -5,-2.2 -5,-3.6 2,-0.0 2,-0.4 -0.936 14.1 162.6-114.3 115.1 24.9 6.2 33.6 29 29 A R E +A 22 0A 103 -2,-0.6 2,-0.3 -7,-0.3 -7,-0.2 -0.936 15.2 177.8-131.0 106.5 21.4 7.5 34.4 30 30 A M E -A 21 0A 32 -9,-3.1 -10,-3.2 -2,-0.4 -9,-1.8 -0.812 22.4-131.9-116.0 155.5 19.7 9.3 31.6 31 31 A T E > -A 19 0A 31 -2,-0.3 4,-2.9 -12,-0.3 -12,-0.2 -0.522 29.4-112.6 -93.8 164.8 16.3 10.9 31.0 32 32 A Y H > S+ 0 0 5 -14,-2.3 4,-2.6 -17,-0.5 5,-0.2 0.925 120.4 53.3 -63.1 -42.7 14.1 10.3 28.0 33 33 A A H > S+ 0 0 40 -17,-1.5 4,-1.7 -18,-0.3 -1,-0.2 0.915 114.3 42.7 -57.1 -43.7 14.7 13.9 27.0 34 34 A Q H > S+ 0 0 97 -18,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.857 111.3 53.0 -71.2 -39.1 18.4 13.3 27.2 35 35 A M H X S+ 0 0 7 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.890 110.2 49.3 -64.2 -38.3 18.3 9.9 25.5 36 36 A N H X S+ 0 0 13 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.902 110.1 51.0 -66.5 -42.1 16.4 11.5 22.6 37 37 A A H X S+ 0 0 22 -4,-1.7 4,-2.1 -5,-0.2 -2,-0.2 0.897 111.3 47.8 -62.0 -41.4 19.0 14.3 22.4 38 38 A L H X S+ 0 0 24 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.873 109.6 53.6 -67.5 -35.3 21.8 11.7 22.3 39 39 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.913 108.0 50.1 -64.7 -41.3 19.8 9.8 19.6 40 40 A N H X S+ 0 0 7 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.914 109.0 52.0 -62.0 -42.4 19.7 13.0 17.5 41 41 A R H X S+ 0 0 93 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.861 108.0 51.8 -63.3 -34.7 23.4 13.4 18.0 42 42 A C H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 -1,-0.2 0.913 107.7 52.6 -66.7 -41.2 23.9 9.9 16.8 43 43 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.935 109.0 49.1 -58.8 -48.1 21.8 10.6 13.7 44 44 A D H X S+ 0 0 58 -4,-2.4 4,-2.1 101,-0.4 -1,-0.2 0.923 112.5 47.8 -58.2 -46.5 23.9 13.7 12.9 45 45 A V H X S+ 0 0 9 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.920 111.7 50.8 -61.8 -43.3 27.1 11.6 13.3 46 46 A L H ><>S+ 0 0 1 -4,-2.9 5,-2.2 1,-0.2 3,-0.5 0.926 110.3 47.7 -60.7 -46.5 25.7 8.9 11.1 47 47 A T H ><5S+ 0 0 62 -4,-2.8 3,-1.6 1,-0.2 -1,-0.2 0.869 107.6 57.5 -62.9 -35.2 24.7 11.3 8.3 48 48 A A H 3<5S+ 0 0 76 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.813 101.9 56.3 -64.2 -30.0 28.2 12.8 8.6 49 49 A L T <<5S- 0 0 13 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.085 128.6 -97.2 -88.9 21.4 29.6 9.3 7.9 50 50 A G T < 5S+ 0 0 34 -3,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.490 73.9 150.7 79.0 2.6 27.7 9.1 4.6 51 51 A I < + 0 0 5 -5,-2.2 2,-0.2 -6,-0.2 -1,-0.2 -0.535 17.1 164.0 -71.7 127.4 24.8 7.1 6.1 52 52 A A > - 0 0 49 -2,-0.3 3,-2.5 26,-0.1 25,-0.1 -0.820 46.7 -45.5-136.1 176.7 21.5 7.7 4.4 53 53 A K T 3 S+ 0 0 122 1,-0.3 26,-0.3 -2,-0.2 25,-0.1 -0.172 127.7 11.2 -46.6 117.2 18.0 6.2 4.0 54 54 A G T 3 S+ 0 0 30 24,-2.0 -1,-0.3 1,-0.3 25,-0.1 0.060 94.7 128.1 101.2 -26.5 18.4 2.4 3.5 55 55 A D < - 0 0 37 -3,-2.5 25,-3.1 1,-0.1 2,-0.4 -0.328 55.9-126.0 -66.2 144.7 22.1 2.2 4.3 56 56 A R E -i 80 0B 51 45,-0.4 47,-2.4 23,-0.2 48,-1.3 -0.784 19.8-168.9 -98.2 137.7 23.1 -0.4 6.9 57 57 A V E -ij 81 104B 4 23,-2.6 25,-2.3 -2,-0.4 2,-0.3 -0.995 16.4-142.1-123.2 122.0 25.2 0.5 10.0 58 58 A A E -ij 82 105B 0 46,-3.2 48,-3.1 -2,-0.4 2,-0.5 -0.670 7.9-157.2 -90.0 141.3 26.6 -2.4 12.0 59 59 A L E +ij 83 106B 2 23,-1.8 25,-2.8 -2,-0.3 2,-0.5 -0.958 17.7 168.6-121.1 113.3 26.8 -2.4 15.8 60 60 A L E + j 0 107B 2 46,-2.9 48,-2.5 -2,-0.5 51,-0.2 -0.830 40.1 106.2-122.2 87.3 29.3 -4.6 17.5 61 61 A M - 0 0 10 -2,-0.5 25,-0.1 23,-0.3 146,-0.1 -0.977 69.6 -82.3-159.5 170.0 29.4 -3.5 21.1 62 62 A P - 0 0 44 0, 0.0 5,-0.2 0, 0.0 168,-0.1 -0.330 66.7 -79.9 -72.4 159.1 28.5 -4.1 24.8 63 63 A N S S+ 0 0 11 166,-0.3 2,-0.3 165,-0.1 3,-0.1 -0.363 75.4 138.2 -58.8 139.5 25.0 -3.1 25.9 64 64 A S > - 0 0 15 -3,-0.1 4,-1.7 1,-0.1 3,-0.2 -0.973 67.7 -98.1-172.9 168.3 25.0 0.6 26.5 65 65 A V H > S+ 0 0 5 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.823 120.8 57.8 -69.6 -29.8 23.0 3.8 26.0 66 66 A E H > S+ 0 0 71 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.817 102.1 55.3 -69.5 -28.5 25.0 4.6 22.9 67 67 A F H > S+ 0 0 2 -3,-0.2 4,-1.8 2,-0.2 3,-0.4 0.982 113.1 42.0 -64.4 -54.1 23.9 1.3 21.4 68 68 A C H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 3,-0.3 0.955 114.7 48.3 -56.2 -56.5 20.3 2.3 21.9 69 69 A C H X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.729 107.2 60.5 -60.7 -20.5 20.6 5.9 20.8 70 70 A L H X S+ 0 0 4 -4,-1.2 4,-2.3 -3,-0.4 -1,-0.2 0.942 109.2 38.0 -74.0 -47.7 22.5 4.6 17.7 71 71 A F H X S+ 0 0 0 -4,-1.8 4,-2.6 -3,-0.3 -2,-0.2 0.842 116.5 54.3 -73.7 -26.9 19.7 2.5 16.3 72 72 A Y H X S+ 0 0 2 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.923 111.3 44.5 -67.4 -43.5 17.2 5.2 17.5 73 73 A G H X S+ 0 0 0 -4,-2.0 4,-0.9 -5,-0.2 -2,-0.2 0.888 113.1 51.4 -65.2 -38.9 19.2 7.8 15.5 74 74 A A H >X>S+ 0 0 2 -4,-2.3 5,-2.8 1,-0.2 4,-1.1 0.910 107.3 54.3 -61.8 -42.8 19.4 5.3 12.6 75 75 A A H 3<5S+ 0 0 0 -4,-2.6 3,-0.4 1,-0.3 -2,-0.2 0.885 105.7 51.5 -57.1 -44.2 15.6 4.9 12.9 76 76 A K H 3<5S+ 0 0 1 -4,-1.9 -1,-0.3 1,-0.2 75,-0.2 0.697 111.9 47.8 -68.4 -19.3 15.1 8.6 12.5 77 77 A L H <<5S- 0 0 11 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.613 113.4-115.5 -94.9 -16.7 17.3 8.6 9.4 78 78 A G T <5S+ 0 0 2 -4,-1.1 -24,-2.0 -3,-0.4 -3,-0.2 0.628 71.2 142.7 86.6 14.9 15.5 5.7 7.8 79 79 A A < - 0 0 0 -5,-2.8 2,-0.5 -26,-0.3 -1,-0.3 -0.367 50.0-119.3 -84.0 167.3 18.8 3.8 8.1 80 80 A V E -i 56 0B 1 -25,-3.1 -23,-2.6 -2,-0.1 2,-0.3 -0.939 16.8-149.3-119.6 120.4 19.1 0.1 9.0 81 81 A A E -ik 57 160B 2 78,-2.4 80,-1.7 -2,-0.5 -23,-0.2 -0.613 5.0-165.1 -86.2 141.6 20.9 -1.2 12.1 82 82 A V E -i 58 0B 0 -25,-2.3 -23,-1.8 -2,-0.3 2,-0.2 -0.796 11.3-163.3-127.5 84.4 22.7 -4.5 12.0 83 83 A P E -i 59 0B 9 0, 0.0 80,-0.4 0, 0.0 2,-0.4 -0.517 11.5-156.9 -70.7 132.7 23.4 -5.6 15.6 84 84 A I - 0 0 3 -25,-2.8 -23,-0.3 -2,-0.2 2,-0.2 -0.891 22.0-105.9-121.4 147.0 26.0 -8.3 15.9 85 85 A N - 0 0 54 -2,-0.4 3,-0.5 1,-0.2 8,-0.0 -0.435 22.5-153.1 -62.0 130.1 26.9 -11.0 18.4 86 86 A T S S+ 0 0 45 1,-0.2 -1,-0.2 -2,-0.2 28,-0.1 0.329 87.7 66.9 -88.7 7.9 30.1 -9.9 20.1 87 87 A R S S+ 0 0 208 2,-0.1 -1,-0.2 24,-0.0 2,-0.1 0.626 78.9 93.9-102.3 -17.6 30.9 -13.5 20.9 88 88 A L S S- 0 0 44 -3,-0.5 26,-0.0 1,-0.1 -4,-0.0 -0.386 79.4-100.9 -79.3 157.0 31.5 -14.8 17.3 89 89 A A >> - 0 0 53 -2,-0.1 4,-1.6 1,-0.1 3,-1.4 -0.262 37.1 -98.6 -71.7 160.6 34.9 -15.0 15.6 90 90 A A H 3> S+ 0 0 25 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.799 119.0 57.4 -48.8 -40.6 36.2 -12.6 13.0 91 91 A P H 3> S+ 0 0 85 0, 0.0 4,-1.3 0, 0.0 -1,-0.3 0.792 106.4 48.9 -66.8 -26.9 35.2 -14.7 10.0 92 92 A E H <> S+ 0 0 91 -3,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.880 112.9 47.5 -77.3 -38.4 31.5 -14.8 11.0 93 93 A V H X S+ 0 0 1 -4,-1.6 4,-3.2 2,-0.2 5,-0.3 0.950 109.7 52.7 -63.8 -51.9 31.4 -11.1 11.6 94 94 A S H X S+ 0 0 28 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.897 108.7 51.6 -50.2 -44.7 33.1 -10.4 8.2 95 95 A F H X S+ 0 0 47 -4,-1.3 4,-3.3 2,-0.2 -1,-0.2 0.938 111.1 46.4 -61.0 -47.3 30.5 -12.6 6.6 96 96 A I H X S+ 0 0 9 -4,-2.0 4,-2.9 1,-0.2 5,-0.2 0.934 113.1 49.1 -61.2 -46.2 27.6 -10.7 8.2 97 97 A L H X>S+ 0 0 1 -4,-3.2 5,-1.6 1,-0.2 4,-0.7 0.878 116.3 43.7 -59.7 -39.5 29.2 -7.3 7.3 98 98 A S H <5S+ 0 0 73 -4,-2.5 -2,-0.2 -5,-0.3 -1,-0.2 0.903 113.6 49.9 -73.0 -43.7 29.7 -8.5 3.7 99 99 A D H <5S+ 0 0 28 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.939 115.9 41.6 -60.5 -49.2 26.2 -10.1 3.4 100 100 A S H <5S- 0 0 0 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.614 102.0-132.3 -75.2 -14.1 24.4 -7.0 4.7 101 101 A G T <5 - 0 0 15 -4,-0.7 -45,-0.4 -5,-0.2 -3,-0.2 0.902 32.1-165.9 62.5 38.5 26.6 -4.6 2.7 102 102 A S < - 0 0 0 -5,-1.6 -45,-0.2 -6,-0.2 -1,-0.2 -0.364 16.9-163.5 -61.5 133.3 27.1 -2.5 5.8 103 103 A K S S+ 0 0 66 -47,-2.4 26,-3.2 1,-0.2 27,-1.0 0.811 75.0 29.1 -86.5 -34.8 28.5 0.9 5.0 104 104 A V E -jl 57 130B 0 -48,-1.3 -46,-3.2 24,-0.2 2,-0.5 -0.985 63.9-160.2-133.2 139.9 29.6 1.7 8.5 105 105 A V E -jl 58 131B 0 25,-2.3 27,-2.6 -2,-0.4 2,-0.5 -0.973 4.6-168.8-121.3 121.3 30.7 -0.4 11.5 106 106 A I E +jl 59 132B 5 -48,-3.1 -46,-2.9 -2,-0.5 2,-0.3 -0.942 16.7 177.1-110.6 123.5 30.6 0.9 15.0 107 107 A Y E -j 60 0B 32 25,-2.3 -46,-0.3 -2,-0.5 27,-0.3 -0.904 24.1-122.6-129.7 155.8 32.4 -1.3 17.6 108 108 A G > - 0 0 7 -48,-2.5 3,-1.9 -2,-0.3 4,-0.3 -0.491 36.3-101.3 -91.5 163.2 33.2 -1.3 21.3 109 109 A A G > S+ 0 0 71 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.863 117.3 59.0 -49.6 -44.5 36.6 -1.5 22.9 110 110 A P G 3 S+ 0 0 97 0, 0.0 -1,-0.3 0, 0.0 -49,-0.1 0.598 109.2 42.7 -65.8 -11.3 36.2 -5.2 23.8 111 111 A S G X> S+ 0 0 6 -3,-1.9 4,-1.6 -51,-0.2 3,-1.2 0.264 79.9 108.4-116.3 11.0 35.7 -6.3 20.2 112 112 A A H <> S+ 0 0 24 -3,-1.5 4,-3.0 -4,-0.3 5,-0.2 0.855 75.0 57.9 -55.7 -36.8 38.4 -4.1 18.8 113 113 A P H 3> S+ 0 0 91 0, 0.0 4,-0.9 0, 0.0 -1,-0.3 0.804 103.6 51.5 -68.8 -24.0 40.6 -7.2 18.1 114 114 A V H <> S+ 0 0 31 -3,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.881 114.6 43.5 -75.4 -37.3 37.9 -8.7 15.9 115 115 A I H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 5,-0.2 0.933 111.2 52.5 -70.7 -47.9 37.7 -5.5 13.8 116 116 A D H X S+ 0 0 84 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.801 112.4 49.1 -58.4 -27.5 41.4 -5.0 13.7 117 117 A A H X S+ 0 0 50 -4,-0.9 4,-1.5 -5,-0.2 -2,-0.2 0.950 112.0 43.6 -76.5 -52.4 41.6 -8.6 12.4 118 118 A I H < S+ 0 0 8 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.859 116.9 52.2 -59.1 -34.4 38.9 -8.2 9.7 119 119 A R H < S+ 0 0 117 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.869 104.9 56.2 -67.4 -42.2 40.6 -4.9 8.9 120 120 A A H < S- 0 0 74 -4,-1.6 2,-0.2 -5,-0.2 -2,-0.2 0.908 109.0 -3.9 -63.3 -52.6 44.1 -6.5 8.6 121 121 A Q S < S+ 0 0 160 -4,-1.5 2,-0.2 2,-0.1 -1,-0.0 -0.758 86.1 34.0-140.7-173.7 43.8 -9.1 5.9 122 122 A A S S- 0 0 99 -2,-0.2 -4,-0.0 1,-0.1 -3,-0.0 -0.439 107.0 -26.4 74.7-141.0 42.1 -11.3 3.4 123 123 A D S S- 0 0 142 -2,-0.2 -1,-0.1 0, 0.0 3,-0.1 -0.792 75.7-157.7-108.8 79.7 39.1 -10.1 1.4 124 124 A P - 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