==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 11-DEC-09 3L1A . COMPND 2 MOLECULE: BIRA BIFUNCTIONAL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR V.GUPTA . 492 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21696.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 117 23.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 50 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 21.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 0 1 2 0 2 0 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 0 1 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 4 7 3 1 0 3 1 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 0 0 2 1 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 3 A D 0 0 197 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 85.5 -6.8 -44.8 -26.1 2 4 A R + 0 0 86 2,-0.0 2,-0.2 0, 0.0 0, 0.0 -0.482 360.0 130.0 -78.2 147.5 -7.6 -42.8 -29.3 3 5 A D + 0 0 119 -2,-0.2 2,-0.3 0, 0.0 0, 0.0 -0.756 12.4 111.0 169.0 144.1 -8.1 -39.1 -29.2 4 6 A R + 0 0 72 -2,-0.2 2,-0.1 71,-0.1 -2,-0.0 -0.979 38.6 68.7 167.0-169.1 -6.9 -35.9 -30.9 5 7 A L + 0 0 79 -2,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.442 46.8 156.4 70.5-139.4 -8.0 -33.0 -33.2 6 8 A R - 0 0 46 -2,-0.1 -1,-0.1 2,-0.1 72,-0.1 0.117 50.4 -66.9 94.1 150.4 -10.4 -30.5 -31.7 7 9 A P - 0 0 94 0, 0.0 2,-0.3 0, 0.0 174,-0.1 -0.391 49.2-124.3 -71.7 148.5 -11.2 -26.9 -32.5 8 10 A P - 0 0 68 0, 0.0 2,-0.1 0, 0.0 174,-0.1 -0.756 25.6-105.9 -97.5 141.6 -8.5 -24.2 -31.9 9 11 A L - 0 0 12 -2,-0.3 2,-1.0 1,-0.1 3,-0.1 -0.401 31.0-132.8 -63.3 129.2 -9.1 -21.1 -29.8 10 12 A D > - 0 0 75 1,-0.2 4,-2.5 -2,-0.1 5,-0.2 -0.780 21.7-174.8 -91.3 107.4 -9.4 -18.1 -32.0 11 13 A E H > S+ 0 0 59 -2,-1.0 4,-2.9 2,-0.2 -1,-0.2 0.847 84.3 55.9 -65.3 -38.0 -7.2 -15.4 -30.5 12 14 A R H > S+ 0 0 57 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.871 112.0 43.9 -66.5 -35.4 -8.3 -12.8 -33.0 13 15 A S H > S+ 0 0 55 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.935 114.9 46.1 -71.8 -48.5 -11.9 -13.4 -32.0 14 16 A L H X S+ 0 0 0 -4,-2.5 4,-1.0 2,-0.2 5,-0.3 0.921 114.5 53.0 -62.9 -39.3 -11.3 -13.5 -28.2 15 17 A R H >X S+ 0 0 89 -4,-2.9 4,-3.5 2,-0.2 3,-1.7 0.987 113.5 35.2 -57.0 -68.9 -9.2 -10.4 -28.7 16 18 A D H 3< S+ 0 0 137 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.710 121.5 50.5 -71.7 -11.7 -11.5 -8.0 -30.5 17 19 A Q H 3< S+ 0 0 119 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.585 127.2 19.9 -93.4 -10.9 -14.5 -9.4 -28.6 18 20 A L H << S+ 0 0 11 -3,-1.7 2,-0.4 -4,-1.0 7,-0.4 0.558 99.8 91.3-132.0 -18.6 -12.9 -9.0 -25.1 19 21 A I S < S- 0 0 51 -4,-3.5 7,-0.2 -5,-0.3 3,-0.1 -0.691 82.1 -23.6 -94.0 136.3 -10.1 -6.6 -25.2 20 22 A G S > S+ 0 0 30 5,-2.8 3,-1.5 -2,-0.4 5,-0.2 -0.179 86.8 79.8 80.7-157.9 -10.4 -2.9 -24.4 21 23 A A T 3 S- 0 0 117 1,-0.3 -1,-0.2 5,-0.1 -3,-0.0 -0.272 120.0 -14.4 42.1-126.0 -13.1 -0.3 -24.6 22 24 A G T 3 S+ 0 0 77 -3,-0.1 -1,-0.3 2,-0.1 -2,-0.1 0.819 111.7 103.5 -69.6 -32.3 -15.2 -0.8 -21.5 23 25 A S S < S- 0 0 35 -3,-1.5 -3,-0.1 1,-0.1 -5,-0.0 -0.055 72.6-132.2 -61.1 152.3 -13.8 -4.2 -20.4 24 26 A G S S+ 0 0 39 -5,-0.1 2,-0.7 2,-0.0 -1,-0.1 0.307 80.7 106.2 -83.6 8.7 -11.3 -4.6 -17.6 25 27 A W + 0 0 11 -7,-0.4 -5,-2.8 -5,-0.2 29,-0.2 -0.830 43.5 175.9 -94.2 111.5 -9.3 -6.8 -20.0 26 28 A R - 0 0 108 27,-1.8 2,-0.3 -2,-0.7 28,-0.2 0.758 63.2 -1.0 -85.9 -27.8 -6.3 -4.9 -21.2 27 29 A Q E -a 54 0A 79 26,-1.3 28,-3.6 24,-0.1 2,-0.3 -0.974 56.1-162.8-168.7 147.2 -4.6 -7.6 -23.3 28 30 A L E -a 55 0A 2 -2,-0.3 2,-0.4 26,-0.2 28,-0.2 -0.997 5.9-179.9-143.7 135.4 -4.9 -11.3 -24.4 29 31 A D E -a 56 0A 31 26,-1.8 28,-2.9 -2,-0.3 2,-0.5 -0.991 12.8-156.6-133.0 144.8 -2.7 -14.0 -25.9 30 32 A V E -a 57 0A 22 -2,-0.4 2,-0.3 26,-0.2 28,-0.2 -0.982 15.2-171.1-114.5 126.3 -3.2 -17.6 -26.9 31 33 A V E -a 58 0A 49 26,-3.0 28,-2.7 -2,-0.5 29,-0.3 -0.864 28.6-131.4-113.8 151.8 -0.1 -19.9 -27.1 32 34 A A S S- 0 0 76 -2,-0.3 2,-0.3 1,-0.2 28,-0.2 0.793 84.6 -15.4 -66.9 -25.3 0.1 -23.4 -28.5 33 35 A Q + 0 0 125 26,-0.2 2,-0.3 24,-0.1 -1,-0.2 -0.983 59.9 157.6-176.9 151.2 1.8 -24.6 -25.4 34 36 A T B -i 61 0B 26 26,-1.2 28,-1.8 -2,-0.3 29,-0.2 -0.951 45.5-109.1-169.6 173.4 3.7 -23.8 -22.2 35 37 A G S S- 0 0 30 -2,-0.3 28,-1.0 26,-0.2 2,-0.3 0.903 99.7 -4.6 -80.0 -48.0 4.6 -25.2 -18.8 36 38 A S > - 0 0 5 28,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.835 46.3-155.5-154.2 117.5 2.4 -22.9 -16.8 37 39 A T H > S+ 0 0 3 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.885 105.9 51.7 -53.0 -37.4 0.3 -19.9 -17.7 38 40 A N H > S+ 0 0 5 27,-0.2 4,-3.3 2,-0.2 -1,-0.2 0.945 106.8 51.0 -63.5 -49.3 0.7 -18.8 -14.1 39 41 A A H > S+ 0 0 32 26,-1.5 4,-1.1 1,-0.2 -2,-0.2 0.909 110.9 48.8 -56.8 -44.4 4.5 -19.1 -14.2 40 42 A D H X S+ 0 0 57 -4,-2.5 4,-2.5 2,-0.2 3,-0.4 0.930 114.3 43.5 -65.1 -45.7 4.8 -17.1 -17.4 41 43 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.3 -2,-0.2 0.925 110.0 56.9 -64.9 -43.2 2.5 -14.2 -16.1 42 44 A L H X S+ 0 0 11 -4,-3.3 4,-1.5 1,-0.2 -1,-0.3 0.786 110.5 48.4 -54.1 -26.5 4.4 -14.4 -12.8 43 45 A A H X S+ 0 0 46 -4,-1.1 4,-1.3 -3,-0.4 -2,-0.2 0.883 103.2 54.2 -87.3 -44.5 7.4 -13.8 -15.0 44 46 A R H >X>S+ 0 0 74 -4,-2.5 5,-2.5 2,-0.2 3,-0.8 0.940 110.0 54.3 -49.7 -43.5 6.2 -10.9 -17.0 45 47 A A H ><5S+ 0 0 22 -4,-2.5 3,-2.2 1,-0.3 -2,-0.2 0.969 107.7 45.8 -50.7 -59.4 5.5 -9.4 -13.6 46 48 A A H 3<5S+ 0 0 95 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.604 108.7 59.2 -65.2 -11.8 9.1 -10.0 -12.4 47 49 A S H <<5S- 0 0 103 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.490 127.6 -94.4 -92.5 -8.1 10.3 -8.5 -15.8 48 50 A G T <<5S+ 0 0 68 -3,-2.2 2,-0.2 -4,-0.6 -3,-0.2 0.209 77.9 143.3 114.9 -12.1 8.5 -5.2 -15.1 49 51 A A < - 0 0 40 -5,-2.5 2,-0.7 -6,-0.2 -1,-0.3 -0.425 51.0-132.3 -72.7 128.3 5.3 -5.9 -17.0 50 52 A D + 0 0 74 -2,-0.2 -1,-0.1 1,-0.1 35,-0.1 -0.690 26.9 179.1 -71.2 111.8 1.9 -4.6 -15.6 51 53 A I > + 0 0 1 -2,-0.7 3,-1.9 33,-0.1 34,-0.4 0.227 29.1 135.5-104.6 14.5 -0.2 -7.8 -15.8 52 54 A D T 3 S- 0 0 42 1,-0.3 34,-0.3 34,-0.1 -26,-0.2 -0.493 85.9 -1.6 -62.5 119.0 -3.3 -6.2 -14.4 53 55 A G T 3 S+ 0 0 4 32,-2.9 -27,-1.8 -2,-0.4 -26,-1.3 0.698 97.6 140.9 72.6 20.4 -6.2 -7.4 -16.6 54 56 A V E < -a 27 0A 3 -3,-1.9 31,-2.0 31,-0.2 2,-0.4 -0.829 37.2-154.3 -98.0 130.5 -3.9 -9.4 -18.9 55 57 A V E -aB 28 84A 0 -28,-3.6 -26,-1.8 -2,-0.5 2,-0.4 -0.869 12.0-177.0-108.7 135.6 -5.2 -12.7 -20.1 56 58 A L E -aB 29 83A 1 27,-3.1 27,-2.9 -2,-0.4 2,-0.4 -0.956 3.0-174.0-135.9 122.9 -3.0 -15.6 -21.2 57 59 A I E -aB 30 82A 0 -28,-2.9 -26,-3.0 -2,-0.4 2,-0.4 -0.902 8.5-156.9-118.7 135.5 -4.3 -18.9 -22.5 58 60 A A E -aB 31 81A 0 23,-2.2 23,-0.6 -2,-0.4 -26,-0.2 -0.926 14.1-154.2-110.6 136.7 -2.5 -22.1 -23.4 59 61 A E S S+ 0 0 17 -28,-2.7 18,-2.1 -2,-0.4 20,-0.4 0.813 90.5 10.2 -67.9 -30.6 -3.7 -24.7 -25.9 60 62 A H - 0 0 42 -29,-0.3 -26,-1.2 16,-0.2 2,-0.4 -0.993 66.6-163.3-150.4 146.3 -1.6 -27.3 -24.0 61 63 A Q B -i 34 0B 21 -2,-0.3 3,-0.4 -28,-0.2 13,-0.3 -0.972 12.8-157.6-139.8 122.1 0.3 -27.2 -20.7 62 64 A T S S- 0 0 62 -28,-1.8 2,-0.2 -2,-0.4 -27,-0.2 0.947 91.3 -2.7 -59.6 -51.7 3.0 -29.7 -19.6 63 65 A A S S- 0 0 10 -28,-1.0 2,-0.4 -29,-0.2 -1,-0.3 -0.735 74.6-136.9-148.5 94.1 2.5 -29.0 -15.9 64 66 A G + 0 0 9 -3,-0.4 2,-0.3 -2,-0.2 -28,-0.2 -0.313 66.3 78.8 -54.1 107.7 0.1 -26.3 -14.8 65 67 A R - 0 0 9 -2,-0.4 -26,-1.5 -30,-0.2 2,-0.3 -0.966 47.7-166.5 177.7-166.8 1.9 -24.3 -12.1 66 68 A G + 0 0 12 2,-0.8 -27,-0.1 3,-0.4 -29,-0.1 -0.915 59.0 28.5-175.4-159.2 4.5 -21.7 -11.4 67 69 A R S S- 0 0 129 -2,-0.3 -1,-0.1 -29,-0.1 3,-0.1 0.188 125.0 -4.0 -21.7 93.8 6.7 -20.1 -8.7 68 70 A H S S+ 0 0 157 1,-0.1 -2,-0.8 -3,-0.1 0, 0.0 0.388 109.7 56.6 84.8 138.9 7.0 -23.2 -6.5 69 71 A G - 0 0 56 -4,-0.1 -3,-0.4 2,-0.0 -1,-0.1 0.527 67.5-125.1 79.6 132.9 5.3 -26.5 -7.0 70 72 A R - 0 0 214 1,-0.1 -4,-0.2 -5,-0.1 2,-0.2 0.299 23.0-142.2 -84.8-145.3 5.5 -28.7 -10.1 71 73 A G - 0 0 25 -6,-0.1 2,-0.2 -9,-0.0 -8,-0.2 -0.664 9.0-107.5-155.3-149.4 2.7 -30.1 -12.2 72 74 A W - 0 0 121 -2,-0.2 2,-0.4 -10,-0.1 -8,-0.2 -0.798 34.1 -81.5-146.3-172.8 1.5 -33.1 -14.2 73 75 A A + 0 0 55 90,-0.4 90,-0.2 -2,-0.2 2,-0.2 -0.840 47.6 158.1-104.6 138.1 0.9 -34.4 -17.7 74 76 A A - 0 0 28 -2,-0.4 2,-0.3 -13,-0.3 86,-0.1 -0.493 33.6 -92.3-133.8-157.0 -2.3 -33.7 -19.7 75 77 A T > - 0 0 56 -2,-0.2 3,-1.2 85,-0.1 2,-0.3 -0.985 38.3 -92.3-139.4 150.3 -3.5 -33.6 -23.3 76 78 A A T 3 S- 0 0 53 -2,-0.3 -16,-0.2 1,-0.3 84,-0.1 -0.358 99.9 -11.9 -73.8 118.9 -3.8 -30.9 -26.1 77 79 A R T 3 S+ 0 0 80 -18,-2.1 -1,-0.3 -2,-0.3 81,-0.1 0.429 96.8 119.2 76.3 3.3 -7.0 -28.9 -26.5 78 80 A A S < S+ 0 0 0 -3,-1.2 80,-2.3 -19,-0.2 81,-1.3 0.590 79.9 17.0 -70.0 -10.9 -8.7 -31.3 -24.1 79 81 A Q S S- 0 0 21 -20,-0.4 2,-0.6 -4,-0.3 77,-0.2 -0.976 78.6-102.5-157.5 163.6 -9.3 -28.3 -21.8 80 82 A I E + C 0 155A 0 75,-2.5 75,-3.6 -2,-0.3 2,-0.4 -0.880 38.9 178.5 -95.6 124.0 -9.4 -24.6 -21.4 81 83 A I E +BC 58 154A 4 -2,-0.6 -23,-2.2 -23,-0.6 2,-0.3 -0.985 12.5 146.9-131.5 120.5 -6.3 -23.2 -19.7 82 84 A L E -BC 57 153A 0 71,-2.0 71,-3.2 -2,-0.4 2,-0.4 -0.988 28.1-152.0-154.4 155.4 -5.8 -19.6 -19.0 83 85 A S E -BC 56 152A 0 -27,-2.9 -27,-3.1 -2,-0.3 2,-0.4 -0.976 7.6-163.2-133.0 146.1 -4.3 -17.1 -16.6 84 86 A V E -BC 55 151A 0 67,-1.6 67,-2.2 -2,-0.4 2,-0.3 -0.994 15.9-133.2-130.7 138.2 -5.2 -13.6 -15.7 85 87 A G E - C 0 150A 1 -31,-2.0 -32,-2.9 -34,-0.4 2,-0.4 -0.702 23.9-173.1 -85.2 140.0 -3.2 -10.9 -13.9 86 88 A V E - C 0 149A 2 63,-1.9 63,-1.8 -2,-0.3 2,-0.3 -0.963 23.6-133.9-138.4 118.0 -4.9 -9.0 -11.1 87 89 A R E + C 0 148A 83 -2,-0.4 61,-0.2 61,-0.2 59,-0.1 -0.561 32.9 166.5 -66.0 127.7 -3.6 -6.0 -9.2 88 90 A V > + 0 0 0 59,-2.6 3,-2.7 -2,-0.3 60,-0.2 0.603 46.2 95.1-120.8 -20.1 -4.3 -6.8 -5.6 89 91 A V T 3 S+ 0 0 77 58,-1.3 4,-0.1 1,-0.3 59,-0.1 0.609 80.8 60.0 -53.2 -18.7 -2.3 -4.2 -3.6 90 92 A D T 3 S+ 0 0 96 57,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.463 96.4 77.2 -88.9 -0.4 -5.3 -1.8 -3.3 91 93 A V S < S- 0 0 12 -3,-2.7 5,-0.1 1,-0.0 109,-0.1 -0.904 99.6 -91.5-112.8 137.5 -7.3 -4.5 -1.4 92 94 A P > - 0 0 87 0, 0.0 3,-2.7 0, 0.0 4,-0.4 -0.224 33.2-131.1 -44.7 122.5 -6.8 -5.4 2.3 93 95 A V G > S+ 0 0 107 1,-0.3 3,-0.8 2,-0.2 4,-0.1 0.714 105.8 63.5 -53.3 -26.8 -4.2 -8.3 2.4 94 96 A Q G 3 S+ 0 0 89 1,-0.2 3,-0.4 2,-0.1 -1,-0.3 0.698 100.4 54.7 -71.5 -17.8 -6.6 -10.3 4.7 95 97 A A G X S+ 0 0 17 -3,-2.7 3,-1.8 1,-0.2 4,-0.3 0.495 77.3 93.6 -94.1 -5.5 -9.1 -10.4 1.8 96 98 A W T X + 0 0 53 -3,-0.8 3,-0.9 -4,-0.4 4,-0.5 0.670 69.7 74.4 -65.2 -13.5 -6.9 -11.9 -0.9 97 99 A G T 3> S+ 0 0 37 -3,-0.4 4,-0.7 1,-0.2 -1,-0.3 0.660 86.1 65.4 -74.7 -13.1 -8.1 -15.4 -0.1 98 100 A W H <> S+ 0 0 16 -3,-1.8 4,-3.3 1,-0.2 -1,-0.2 0.749 81.4 77.5 -81.6 -25.1 -11.3 -14.7 -1.7 99 101 A L H <> S+ 0 0 0 -3,-0.9 4,-2.7 -4,-0.3 -1,-0.2 0.930 96.8 43.9 -50.3 -54.0 -9.8 -14.3 -5.2 100 102 A S H > S+ 0 0 11 -4,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.872 113.8 53.7 -64.7 -32.6 -9.4 -18.0 -5.8 101 103 A L H X S+ 0 0 1 -4,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.945 109.6 46.4 -62.3 -49.4 -12.9 -18.4 -4.3 102 104 A A H X S+ 0 0 1 -4,-3.3 4,-3.1 1,-0.2 -2,-0.2 0.916 109.5 55.9 -57.3 -45.6 -14.4 -15.9 -6.8 103 105 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.889 108.3 46.3 -55.7 -43.5 -12.5 -17.6 -9.7 104 106 A G H X S+ 0 0 6 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.896 112.0 51.5 -69.3 -39.4 -14.0 -21.0 -9.0 105 107 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.951 108.7 51.8 -60.2 -47.5 -17.4 -19.4 -8.7 106 108 A A H X S+ 0 0 0 -4,-3.1 4,-1.7 2,-0.2 -2,-0.2 0.852 108.9 50.8 -56.8 -37.9 -16.8 -17.6 -12.1 107 109 A V H X S+ 0 0 0 -4,-1.8 4,-1.4 2,-0.2 3,-0.3 0.978 110.5 46.9 -65.8 -55.8 -15.9 -21.0 -13.7 108 110 A L H >X S+ 0 0 18 -4,-2.2 4,-2.9 1,-0.2 3,-0.5 0.908 111.6 53.0 -49.7 -47.5 -19.0 -22.8 -12.5 109 111 A D H 3< S+ 0 0 18 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.900 107.5 51.7 -53.9 -42.5 -21.1 -19.8 -13.6 110 112 A S H 3< S+ 0 0 1 -4,-1.7 -1,-0.2 -3,-0.3 -2,-0.2 0.780 118.6 36.8 -67.6 -25.7 -19.6 -20.0 -17.1 111 113 A V H XX S+ 0 0 3 -4,-1.4 3,-2.7 -3,-0.5 4,-0.6 0.828 96.5 74.3-100.3 -36.0 -20.4 -23.7 -17.4 112 114 A A G >< S+ 0 0 47 -4,-2.9 3,-1.1 1,-0.3 -3,-0.1 0.862 88.9 61.9 -51.7 -47.4 -23.8 -24.3 -15.7 113 115 A P G 34 S+ 0 0 87 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.674 98.8 62.4 -53.4 -14.0 -25.8 -22.7 -18.5 114 116 A L G <4 S+ 0 0 65 -3,-2.7 2,-0.3 62,-0.0 -2,-0.2 0.859 85.6 80.9 -81.4 -37.3 -24.4 -25.5 -20.6 115 117 A I << - 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