==== 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 3T5C . COMPND 2 MOLECULE: PROBABLE CHAIN-FATTY-ACID-COA LIGASE FADD13; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.GOYAL,R.SANKARANARAYANAN . 784 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29488.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 581 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 77 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 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 . 58 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 216 27.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 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 0 0 0 6 2 1 3 4 0 4 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 1 9 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 PARALLEL BRIDGES PER LADDER . 2 8 2 4 0 6 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 4 0 2 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 84 0, 0.0 2,-0.2 0, 0.0 746,-0.1 0.000 360.0 360.0 360.0 159.9 8.8 11.4 3.7 2 2 A K - 0 0 10 744,-0.1 153,-3.2 745,-0.1 2,-0.4 -0.623 360.0-168.0 -94.2 150.6 12.5 10.6 4.3 3 3 A N > - 0 0 7 -2,-0.2 4,-2.2 151,-0.2 5,-0.1 -0.979 17.5-149.4-139.0 121.8 15.3 11.4 1.9 4 4 A I H > S+ 0 0 1 -2,-0.4 4,-1.0 1,-0.2 72,-0.1 0.825 101.4 51.0 -60.4 -32.9 18.7 9.9 2.4 5 5 A G H >> S+ 0 0 0 2,-0.2 4,-1.6 70,-0.2 3,-0.5 0.914 107.4 51.4 -71.1 -43.5 20.3 13.0 0.8 6 6 A W H 3> S+ 0 0 28 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.900 103.2 61.2 -58.9 -40.1 18.4 15.4 3.0 7 7 A M H 3X S+ 0 0 2 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.861 101.5 51.7 -54.5 -38.7 19.6 13.4 6.0 8 8 A L H < + 0 0 4 -4,-3.1 3,-1.1 -5,-0.2 17,-0.6 -0.449 69.6 155.4-126.7 58.7 27.1 18.7 13.3 16 16 A P T 3 S+ 0 0 22 0, 0.0 17,-1.9 0, 0.0 18,-0.4 0.843 78.9 41.4 -54.3 -38.9 28.9 20.9 10.7 17 17 A R T 3 S+ 0 0 114 14,-0.2 2,-0.2 15,-0.1 -5,-0.1 0.524 88.2 110.4 -90.1 -5.6 32.4 20.7 12.3 18 18 A L S < S- 0 0 27 -3,-1.1 14,-2.1 1,-0.1 15,-0.2 -0.479 78.8-108.8 -70.1 136.2 32.2 17.0 13.2 19 19 A Q E +A 31 0A 61 12,-0.3 12,-0.3 -2,-0.2 3,-0.1 -0.427 40.8 172.5 -65.1 140.6 34.6 14.9 11.1 20 20 A A E + 0 0 0 10,-3.9 202,-2.6 1,-0.3 2,-0.4 0.684 63.7 25.7-118.3 -38.1 32.7 12.7 8.6 21 21 A Y E +Ab 30 222A 1 9,-2.0 9,-3.1 200,-0.2 2,-0.5 -0.969 59.0 175.7-138.9 120.1 35.2 11.1 6.4 22 22 A V E +Ab 29 223A 0 200,-3.2 202,-2.9 -2,-0.4 7,-0.2 -0.973 5.5 167.9-128.6 117.4 38.9 10.4 7.3 23 23 A E E >>> -A 28 0A 10 5,-3.8 5,-2.0 -2,-0.5 3,-1.8 -0.761 7.2-178.4-130.6 84.1 41.1 8.5 4.8 24 24 A P G >45S+ 0 0 39 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.863 79.9 63.7 -48.3 -47.4 44.8 8.8 6.0 25 25 A S G 345S+ 0 0 91 199,-0.4 200,-0.1 1,-0.3 -2,-0.0 0.762 116.8 30.8 -51.6 -27.4 46.2 6.8 3.0 26 26 A T G <45S- 0 0 70 -3,-1.8 -1,-0.3 2,-0.2 3,-0.1 0.351 109.1-116.9-115.6 4.3 44.9 9.6 0.8 27 27 A D T <<5 + 0 0 140 -3,-1.5 2,-0.6 -4,-0.6 -2,-0.1 0.775 64.2 147.7 65.6 27.0 45.2 12.6 3.1 28 28 A V E < +A 23 0A 35 -5,-2.0 -5,-3.8 2,-0.0 2,-0.3 -0.858 13.6 160.1-100.9 122.7 41.5 13.1 3.1 29 29 A R E +A 22 0A 111 -2,-0.6 2,-0.4 -7,-0.2 -7,-0.2 -0.896 13.4 171.9-142.9 106.3 39.9 14.5 6.2 30 30 A M E -A 21 0A 32 -9,-3.1 -10,-3.9 -2,-0.3 -9,-2.0 -0.936 25.1-139.3-126.9 144.4 36.5 16.1 5.9 31 31 A T E > -A 19 0A 34 -2,-0.4 4,-2.1 -12,-0.3 -12,-0.3 -0.333 38.1-103.6 -84.3 172.2 33.8 17.5 8.2 32 32 A Y H > S+ 0 0 2 -14,-2.1 4,-2.0 -17,-0.6 -20,-0.2 0.834 121.6 57.1 -67.6 -32.4 30.1 16.9 7.6 33 33 A A H > S+ 0 0 41 -17,-1.9 4,-1.5 -15,-0.2 -1,-0.2 0.933 111.2 42.5 -62.9 -45.2 29.7 20.4 6.3 34 34 A Q H > S+ 0 0 95 -18,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.866 113.3 51.1 -69.3 -38.7 32.3 19.8 3.7 35 35 A M H X S+ 0 0 3 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.828 110.0 50.6 -69.1 -32.9 31.0 16.3 2.7 36 36 A N H X S+ 0 0 13 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.848 110.3 50.1 -72.5 -33.6 27.5 17.7 2.3 37 37 A A H X S+ 0 0 27 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.904 110.1 49.4 -69.5 -40.2 28.9 20.5 0.1 38 38 A L H X S+ 0 0 9 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.831 108.4 54.8 -66.4 -33.1 30.8 17.9 -2.0 39 39 A A H X S+ 0 0 0 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.884 106.8 50.8 -65.8 -40.2 27.5 15.9 -2.2 40 40 A N H X S+ 0 0 6 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.838 109.5 49.6 -67.4 -34.6 25.8 19.0 -3.6 41 41 A R H X S+ 0 0 69 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.836 108.3 54.3 -72.4 -32.5 28.5 19.5 -6.2 42 42 A C H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.902 110.1 46.7 -66.0 -39.7 28.1 15.8 -7.2 43 43 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.886 111.1 51.3 -68.3 -39.7 24.4 16.4 -7.7 44 44 A D H X S+ 0 0 57 -4,-2.0 4,-1.4 101,-0.4 -1,-0.2 0.856 111.5 48.6 -65.4 -34.7 25.1 19.5 -9.7 45 45 A V H X S+ 0 0 7 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.906 111.1 48.7 -71.2 -43.1 27.5 17.5 -11.9 46 46 A L H ><>S+ 0 0 2 -4,-2.3 5,-2.2 1,-0.2 3,-0.5 0.915 109.5 52.9 -62.8 -43.9 25.1 14.7 -12.4 47 47 A T H ><5S+ 0 0 73 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.872 106.7 52.9 -58.5 -39.5 22.3 17.2 -13.4 48 48 A A H 3<5S+ 0 0 86 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.759 103.6 57.2 -69.0 -26.0 24.6 18.7 -16.0 49 49 A L T <<5S- 0 0 16 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.469 129.0 -97.2 -82.1 -3.6 25.3 15.3 -17.5 50 50 A G T < 5S+ 0 0 37 -3,-1.2 2,-0.3 -4,-0.3 -3,-0.2 0.547 70.7 153.0 100.9 7.9 21.5 14.9 -18.0 51 51 A I < + 0 0 7 -5,-2.2 -1,-0.3 -6,-0.1 2,-0.3 -0.578 16.3 174.8 -75.5 128.7 20.6 12.9 -14.9 52 52 A A > - 0 0 54 -2,-0.3 3,-2.5 1,-0.1 25,-0.1 -0.798 46.0 -57.8-126.4 169.6 17.0 13.5 -13.8 53 53 A K T 3 S+ 0 0 122 1,-0.3 26,-0.3 -2,-0.3 25,-0.1 -0.206 126.7 17.0 -49.5 128.6 14.8 11.9 -11.1 54 54 A G T 3 S+ 0 0 30 24,-2.3 -1,-0.3 1,-0.3 25,-0.1 0.112 93.7 125.2 95.0 -23.7 14.6 8.2 -11.7 55 55 A D < - 0 0 43 -3,-2.5 25,-3.0 1,-0.1 2,-0.4 -0.377 59.6-121.0 -69.0 150.5 17.6 8.0 -14.0 56 56 A R E -i 80 0B 51 45,-0.4 47,-2.3 23,-0.2 48,-1.4 -0.784 20.0-165.7-100.7 137.3 20.3 5.5 -13.1 57 57 A V E -ij 81 104B 2 23,-3.0 25,-2.8 -2,-0.4 2,-0.4 -0.978 16.0-143.4-120.0 117.7 24.0 6.4 -12.4 58 58 A A E -ij 82 105B 0 46,-3.0 48,-2.8 -2,-0.5 2,-0.6 -0.664 8.5-157.5 -84.5 132.8 26.4 3.5 -12.3 59 59 A L E +ij 83 106B 2 23,-2.3 25,-3.4 -2,-0.4 2,-0.4 -0.937 22.4 162.2-114.1 111.4 29.2 3.7 -9.8 60 60 A L E + j 0 107B 1 46,-2.7 48,-2.1 -2,-0.6 51,-0.2 -0.738 39.0 105.6-127.6 80.0 32.3 1.6 -10.7 61 61 A M - 0 0 11 -2,-0.4 25,-0.2 46,-0.3 142,-0.2 -0.969 69.4 -83.0-155.0 166.7 35.1 3.0 -8.5 62 62 A P - 0 0 43 0, 0.0 5,-0.2 0, 0.0 165,-0.1 -0.250 64.2 -78.3 -69.5 160.3 37.3 2.6 -5.5 63 63 A N S S+ 0 0 11 163,-0.3 2,-0.3 4,-0.1 3,-0.1 -0.343 75.0 133.4 -57.8 139.0 36.1 3.6 -2.0 64 64 A S S > S- 0 0 17 -3,-0.1 4,-1.7 1,-0.1 5,-0.1 -0.965 71.2 -95.0-176.2 168.5 36.4 7.4 -1.6 65 65 A V H > S+ 0 0 3 -2,-0.3 4,-3.2 1,-0.2 5,-0.2 0.848 124.0 57.2 -65.0 -34.0 34.5 10.5 -0.4 66 66 A E H > S+ 0 0 78 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.894 101.6 54.0 -63.2 -41.6 33.4 10.9 -4.0 67 67 A F H > S+ 0 0 1 -5,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.947 115.0 41.6 -58.0 -48.1 31.8 7.5 -4.1 68 68 A C H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.941 116.8 46.1 -64.9 -50.4 29.8 8.4 -1.0 69 69 A C H X S+ 0 0 0 -4,-3.2 4,-3.1 1,-0.2 5,-0.2 0.820 106.2 60.2 -65.3 -32.1 28.9 11.9 -2.1 70 70 A L H X S+ 0 0 2 -4,-2.9 4,-1.9 -5,-0.2 -1,-0.2 0.935 110.6 41.0 -62.2 -43.3 28.0 10.8 -5.6 71 71 A F H X S+ 0 0 2 -4,-1.5 4,-1.8 -5,-0.2 -2,-0.2 0.835 115.3 50.2 -76.0 -29.2 25.3 8.6 -4.2 72 72 A Y H X S+ 0 0 1 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.900 111.9 49.2 -70.9 -39.0 24.2 11.2 -1.6 73 73 A G H X S+ 0 0 0 -4,-3.1 4,-1.3 1,-0.2 -2,-0.2 0.885 110.3 49.7 -65.7 -37.4 24.0 13.7 -4.5 74 74 A A H X>S+ 0 0 1 -4,-1.9 5,-2.2 -5,-0.2 4,-2.1 0.882 106.5 58.0 -66.7 -36.4 21.9 11.3 -6.5 75 75 A A H <5S+ 0 0 0 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.909 106.7 46.3 -59.4 -43.4 19.8 10.9 -3.4 76 76 A K H <5S+ 0 0 3 -4,-1.9 75,-0.5 1,-0.2 -1,-0.2 0.779 114.3 49.1 -70.4 -25.9 19.0 14.6 -3.4 77 77 A L H <5S- 0 0 8 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.745 110.9-119.6 -83.7 -25.3 18.3 14.5 -7.1 78 78 A G T <5 + 0 0 2 -4,-2.1 -24,-2.3 1,-0.3 -3,-0.2 0.576 68.2 141.0 92.0 11.9 16.0 11.5 -6.9 79 79 A A < - 0 0 0 -5,-2.2 2,-0.5 -26,-0.3 -1,-0.3 -0.281 52.3-117.8 -80.6 172.0 18.4 9.6 -9.1 80 80 A V E -i 56 0B 0 -25,-3.0 -23,-3.0 -3,-0.1 2,-0.3 -0.949 18.5-148.6-121.0 115.6 19.3 5.9 -8.7 81 81 A A E -ik 57 160B 1 78,-2.1 80,-1.7 -2,-0.5 -23,-0.2 -0.602 3.4-160.9 -82.4 142.9 22.8 4.8 -8.0 82 82 A V E -i 58 0B 0 -25,-2.8 -23,-2.3 -2,-0.3 2,-0.3 -0.831 11.1-158.1-123.6 86.7 23.9 1.4 -9.3 83 83 A P E -i 59 0B 9 0, 0.0 80,-0.4 0, 0.0 2,-0.4 -0.525 12.9-158.6 -68.7 125.5 27.0 0.4 -7.3 84 84 A I - 0 0 4 -25,-3.4 2,-0.4 -2,-0.3 -23,-0.3 -0.908 22.3-111.3-116.0 137.3 29.0 -2.1 -9.3 85 85 A N > - 0 0 51 -2,-0.4 3,-1.7 1,-0.2 -25,-0.0 -0.449 22.7-150.4 -61.5 115.0 31.6 -4.6 -8.1 86 86 A T T 3 S+ 0 0 53 -2,-0.4 -1,-0.2 1,-0.3 28,-0.1 0.459 91.0 65.6 -69.2 -1.4 35.0 -3.4 -9.5 87 87 A R T 3 S+ 0 0 206 2,-0.1 -1,-0.3 24,-0.0 2,-0.1 0.388 78.6 105.5-101.6 2.8 36.2 -7.0 -9.6 88 88 A L S < S- 0 0 62 -3,-1.7 2,-0.2 1,-0.1 26,-0.1 -0.387 73.8-110.5 -78.5 160.1 33.7 -8.1 -12.2 89 89 A A >> - 0 0 52 -2,-0.1 4,-2.1 1,-0.1 3,-0.7 -0.533 34.4 -98.2 -88.9 159.9 34.8 -8.8 -15.8 90 90 A A H 3> S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.826 121.1 54.8 -44.2 -45.1 33.7 -6.5 -18.8 91 91 A P H 3> S+ 0 0 77 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.915 110.8 43.7 -59.9 -43.7 30.9 -8.9 -19.8 92 92 A E H <> S+ 0 0 89 -3,-0.7 4,-1.5 2,-0.2 -2,-0.2 0.840 113.7 50.5 -71.6 -33.1 29.2 -8.9 -16.4 93 93 A V H X S+ 0 0 2 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.843 110.5 51.3 -71.7 -32.7 29.6 -5.1 -15.9 94 94 A S H X S+ 0 0 9 -4,-2.2 4,-2.7 -5,-0.3 5,-0.3 0.919 106.9 52.0 -69.6 -44.0 28.1 -4.7 -19.4 95 95 A F H X S+ 0 0 49 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.874 109.9 50.4 -59.7 -38.3 25.1 -6.8 -18.5 96 96 A I H X S+ 0 0 6 -4,-1.5 4,-1.9 2,-0.2 6,-0.3 0.916 111.1 48.2 -66.6 -43.3 24.5 -4.7 -15.3 97 97 A L H X>S+ 0 0 0 -4,-1.9 5,-1.5 2,-0.2 4,-1.0 0.914 117.6 40.7 -63.2 -45.0 24.7 -1.5 -17.3 98 98 A S H <5S+ 0 0 60 -4,-2.7 -2,-0.2 2,-0.2 -1,-0.2 0.913 114.7 51.2 -70.5 -44.4 22.2 -2.7 -20.0 99 99 A D H <5S+ 0 0 22 -4,-2.8 -2,-0.2 -5,-0.3 -1,-0.2 0.835 117.7 38.4 -62.4 -35.1 19.9 -4.5 -17.6 100 100 A S H <5S- 0 0 0 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.612 102.7-130.7 -90.9 -16.8 19.6 -1.4 -15.3 101 101 A G T <5 - 0 0 14 -4,-1.0 -45,-0.4 -5,-0.2 -3,-0.2 0.833 31.5-164.3 69.0 32.7 19.5 1.0 -18.2 102 102 A S < - 0 0 0 -5,-1.5 -45,-0.2 -6,-0.3 -1,-0.2 -0.236 14.1-164.6 -53.2 130.6 22.2 3.2 -16.6 103 103 A K S S+ 0 0 48 -47,-2.3 26,-2.5 1,-0.3 27,-1.2 0.825 73.8 26.8 -87.5 -35.8 22.4 6.6 -18.2 104 104 A V E -jl 57 130B 0 -48,-1.4 -46,-3.0 24,-0.2 2,-0.5 -0.995 64.8-159.3-133.7 137.3 25.8 7.7 -16.8 105 105 A V E -jl 58 131B 0 25,-2.3 27,-2.0 -2,-0.4 2,-0.6 -0.951 4.0-167.7-120.2 112.4 28.7 5.5 -15.7 106 106 A I E -jl 59 132B 4 -48,-2.8 -46,-2.7 -2,-0.5 2,-0.3 -0.881 18.6-179.4-100.3 118.0 31.3 7.0 -13.3 107 107 A Y E -j 60 0B 30 25,-2.2 27,-0.4 -2,-0.6 -46,-0.3 -0.862 21.5-126.4-123.5 155.9 34.4 4.9 -13.1 108 108 A G > - 0 0 3 -48,-2.1 3,-2.2 -2,-0.3 4,-0.3 -0.527 36.6 -98.5 -94.4 163.0 37.8 4.8 -11.3 109 109 A A G > S+ 0 0 71 1,-0.3 3,-2.1 2,-0.2 -1,-0.1 0.866 122.7 54.8 -45.3 -49.8 41.3 4.6 -12.7 110 110 A P G 3 S+ 0 0 102 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.736 106.9 53.9 -60.9 -19.2 41.5 0.8 -11.9 111 111 A S G <> S+ 0 0 2 -3,-2.2 4,-1.9 -51,-0.2 -2,-0.2 0.367 79.7 95.9 -95.2 4.5 38.3 0.4 -13.9 112 112 A A H <> S+ 0 0 29 -3,-2.1 4,-3.0 -4,-0.3 3,-0.4 0.971 83.7 49.1 -58.9 -54.5 39.6 2.1 -17.0 113 113 A P H > S+ 0 0 91 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.915 111.7 48.6 -51.9 -47.0 40.6 -1.1 -18.7 114 114 A V H > S+ 0 0 27 -4,-0.3 4,-1.7 1,-0.2 -2,-0.2 0.847 114.4 46.0 -63.7 -33.9 37.3 -2.8 -18.1 115 115 A I H X S+ 0 0 0 -4,-1.9 4,-2.8 -3,-0.4 -1,-0.2 0.898 109.4 53.0 -74.6 -43.4 35.3 0.2 -19.4 116 116 A D H < S+ 0 0 89 -4,-3.0 4,-0.4 1,-0.2 -2,-0.2 0.883 109.2 52.5 -58.2 -38.3 37.5 0.6 -22.5 117 117 A A H >< S+ 0 0 48 -4,-2.0 3,-1.3 -5,-0.3 4,-0.3 0.949 110.3 45.9 -61.4 -51.8 36.7 -3.0 -23.2 118 118 A I H >< S+ 0 0 0 -4,-1.7 3,-1.2 1,-0.3 -2,-0.2 0.886 110.9 52.8 -58.8 -43.0 33.0 -2.5 -22.9 119 119 A R T 3< S+ 0 0 134 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.542 111.7 49.0 -71.5 -5.7 33.1 0.6 -25.1 120 120 A A T < S+ 0 0 83 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.333 86.8 108.9-114.8 3.8 34.9 -1.5 -27.7 121 121 A Q S < S- 0 0 67 -3,-1.2 -3,-0.0 -4,-0.3 -4,-0.0 -0.357 84.0-103.7 -78.6 163.3 32.6 -4.5 -27.8 122 122 A A S S+ 0 0 115 1,-0.3 -1,-0.1 -2,-0.1 -4,-0.0 0.777 112.9 18.6 -57.3 -31.2 30.4 -5.2 -30.8 123 123 A D S S- 0 0 132 -5,-0.1 -1,-0.3 2,-0.0 3,-0.1 -0.606 79.1-172.3-147.4 81.9 27.3 -4.0 -28.9 124 124 A P - 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