==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/REACTION INTERMEDIATE 01-JUN-12 4FFO . COMPND 2 MOLECULE: PYLC; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOSARCINA BARKERI; . AUTHOR F.QUITTERER,A.LIST,P.BECK,A.BACHER,M.GROLL . 353 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 78 22.1 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 32 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 1 0 0 0 3 1 2 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 4 1 1 1 2 1 0 1 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 1 1 0 0 0 0 0 1 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 0 193 0, 0.0 2,-0.2 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 131.9 8.4 -16.4 14.6 2 2 A K - 0 0 102 22,-0.2 24,-2.4 62,-0.0 2,-0.4 -0.630 360.0-141.3-100.2 160.7 7.1 -14.6 17.6 3 3 A T E -a 26 0A 19 -2,-0.2 62,-2.5 22,-0.2 63,-0.9 -0.986 8.9-160.0-125.1 133.5 4.9 -11.5 17.7 4 4 A I E -ab 27 66A 0 22,-2.7 24,-2.9 -2,-0.4 2,-0.6 -0.918 8.7-146.9-111.2 137.1 5.2 -8.6 20.2 5 5 A C E -ab 28 67A 0 61,-2.7 63,-3.4 -2,-0.4 2,-0.5 -0.926 13.4-159.7-104.6 119.6 2.4 -6.1 20.9 6 6 A L E -ab 29 68A 0 22,-3.3 24,-3.0 -2,-0.6 2,-0.9 -0.846 8.3-156.3 -99.4 127.5 3.5 -2.6 21.7 7 7 A V E S+ab 30 69A 7 61,-2.4 63,-2.6 -2,-0.5 24,-0.2 -0.862 74.8 34.2-100.7 98.5 1.2 -0.2 23.5 8 8 A G - 0 0 7 22,-2.6 23,-0.1 -2,-0.9 22,-0.1 0.105 62.6-151.5 122.0 124.5 2.5 3.2 22.4 9 9 A G + 0 0 0 4,-0.1 29,-2.1 20,-0.1 30,-0.2 -0.136 62.3 85.7-122.0 36.6 4.0 4.3 19.1 10 10 A K S > S- 0 0 107 60,-0.5 4,-2.5 27,-0.2 5,-0.1 0.168 102.2 -41.1-103.9-131.9 6.4 7.2 19.8 11 11 A L H > S+ 0 0 18 2,-0.2 4,-2.1 1,-0.2 231,-0.2 0.896 138.4 45.5 -73.2 -43.3 10.1 7.0 20.8 12 12 A Q H > S+ 0 0 19 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.925 115.4 51.1 -58.5 -46.3 9.9 4.1 23.3 13 13 A G H > S+ 0 0 0 57,-0.5 4,-2.7 1,-0.2 -2,-0.2 0.890 107.9 51.2 -58.5 -44.6 7.8 2.3 20.8 14 14 A F H X S+ 0 0 3 -4,-2.5 4,-3.1 2,-0.2 -1,-0.2 0.927 110.5 48.7 -58.0 -48.2 10.3 2.9 18.0 15 15 A E H X S+ 0 0 1 -4,-2.1 4,-2.2 1,-0.2 5,-0.2 0.916 114.1 45.7 -59.9 -46.2 13.1 1.5 20.1 16 16 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.887 114.6 48.0 -64.9 -41.0 11.1 -1.6 21.0 17 17 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.922 110.2 52.5 -65.7 -45.3 10.0 -2.1 17.4 18 18 A Y H X S+ 0 0 1 -4,-3.1 4,-1.8 1,-0.2 -2,-0.2 0.948 114.0 41.1 -55.0 -54.7 13.5 -1.7 16.1 19 19 A L H X S+ 0 0 0 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.820 111.4 56.9 -67.9 -31.6 15.0 -4.3 18.4 20 20 A S H <>S+ 0 0 0 -4,-1.9 5,-2.9 -5,-0.2 -1,-0.2 0.902 107.5 49.0 -62.8 -41.9 12.1 -6.6 17.9 21 21 A K H ><5S+ 0 0 73 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.877 107.3 54.1 -64.2 -39.9 12.7 -6.6 14.2 22 22 A K H 3<5S+ 0 0 61 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.830 107.1 52.8 -61.2 -31.6 16.4 -7.3 14.8 23 23 A A T 3<5S- 0 0 26 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.401 122.0-110.1 -82.6 0.7 15.2 -10.3 16.8 24 24 A G T < 5S+ 0 0 44 -3,-1.5 2,-0.3 1,-0.2 -22,-0.2 0.733 71.0 144.3 73.7 24.9 13.1 -11.5 13.8 25 25 A M < - 0 0 19 -5,-2.9 2,-0.3 -6,-0.1 -1,-0.2 -0.688 52.6-120.2 -96.0 148.4 9.8 -10.6 15.6 26 26 A K E -a 3 0A 65 -24,-2.4 -22,-2.7 -2,-0.3 2,-0.6 -0.687 28.6-140.5 -80.9 138.6 6.6 -9.3 14.1 27 27 A V E -a 4 0A 0 -2,-0.3 16,-1.7 -24,-0.2 17,-1.6 -0.908 16.7-172.6-111.7 116.2 5.6 -5.9 15.6 28 28 A V E -ac 5 44A 0 -24,-2.9 -22,-3.3 -2,-0.6 2,-0.4 -0.939 13.8-155.6-104.8 122.0 1.9 -5.1 16.3 29 29 A L E -ac 6 45A 0 15,-3.2 17,-2.8 -2,-0.5 2,-0.4 -0.846 11.7-171.3-100.3 132.9 1.4 -1.5 17.4 30 30 A V E +ac 7 46A 1 -24,-3.0 -22,-2.6 -2,-0.4 2,-0.3 -0.994 22.5 151.3-114.0 128.4 -1.6 -0.2 19.5 31 31 A D E - c 0 47A 24 15,-1.6 17,-0.5 -2,-0.4 5,-0.1 -0.957 45.9-140.2-156.4 140.1 -1.9 3.6 19.8 32 32 A K S S+ 0 0 116 -2,-0.3 17,-0.2 15,-0.2 15,-0.1 0.642 83.7 87.8 -73.2 -16.4 -4.8 6.0 20.3 33 33 A N > - 0 0 77 1,-0.1 3,-2.0 15,-0.1 15,-0.1 -0.773 65.0-156.3 -90.4 116.5 -3.3 8.5 17.8 34 34 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 13,-0.0 0.788 101.8 48.0 -58.1 -26.5 -4.3 7.9 14.1 35 35 A Q T 3 S+ 0 0 108 -3,-0.1 -3,-0.1 4,-0.0 -2,-0.0 -0.081 83.3 165.8-100.4 29.0 -1.0 9.7 13.3 36 36 A A X - 0 0 1 -3,-2.0 3,-1.9 -5,-0.1 4,-0.3 -0.207 45.1-118.6 -53.0 135.4 1.1 7.7 15.8 37 37 A L T 3 S+ 0 0 7 1,-0.3 266,-1.6 2,-0.1 3,-0.3 0.810 107.0 31.9 -47.0 -47.1 4.8 8.3 15.0 38 38 A I T >> S+ 0 0 0 -29,-2.1 4,-1.9 1,-0.2 3,-0.9 0.125 79.1 120.6-104.2 21.6 5.8 4.7 14.1 39 39 A R T <4 S+ 0 0 43 -3,-1.9 -1,-0.2 1,-0.3 -10,-0.1 0.833 81.3 43.1 -53.2 -38.8 2.5 3.5 12.6 40 40 A N T 34 S+ 0 0 107 -3,-0.3 -1,-0.3 -4,-0.3 -2,-0.1 0.649 109.0 59.1 -84.3 -16.6 4.1 2.8 9.2 41 41 A Y T <4 S+ 0 0 20 -3,-0.9 -2,-0.2 262,-0.3 -1,-0.2 0.833 91.9 80.7 -79.0 -36.3 7.2 1.1 10.9 42 42 A A S < S- 0 0 11 -4,-1.9 -14,-0.2 1,-0.1 3,-0.1 -0.305 82.7-129.5 -68.1 155.4 5.1 -1.5 12.7 43 43 A D S S+ 0 0 87 -16,-1.7 2,-0.3 1,-0.2 -15,-0.2 0.808 95.0 17.8 -76.5 -31.5 4.0 -4.6 10.8 44 44 A E E -c 28 0A 47 -17,-1.6 -15,-3.2 2,-0.0 2,-0.4 -0.990 70.0-160.5-139.7 144.7 0.4 -4.1 12.0 45 45 A F E -c 29 0A 65 -2,-0.3 2,-0.5 -17,-0.2 -15,-0.2 -0.993 6.2-175.8-130.5 124.2 -1.3 -1.0 13.4 46 46 A Y E -c 30 0A 87 -17,-2.8 -15,-1.6 -2,-0.4 2,-0.9 -0.983 16.3-150.0-118.1 118.9 -4.5 -0.9 15.5 47 47 A C E +c 31 0A 62 -2,-0.5 2,-0.3 -17,-0.2 -15,-0.2 -0.789 45.8 110.5 -94.8 103.0 -5.8 2.5 16.4 48 48 A F - 0 0 13 -2,-0.9 2,-0.6 -17,-0.5 -15,-0.1 -0.972 66.5-108.1-159.4 161.1 -7.7 2.6 19.7 49 49 A D > - 0 0 28 -2,-0.3 4,-2.4 -17,-0.2 3,-0.3 -0.867 24.5-149.7 -92.3 121.4 -7.4 3.8 23.3 50 50 A V T 4 S+ 0 0 7 -2,-0.6 7,-0.2 1,-0.2 -1,-0.1 0.741 96.1 55.2 -67.2 -24.2 -6.8 0.8 25.5 51 51 A I T 4 S+ 0 0 59 2,-0.2 -1,-0.2 1,-0.1 -2,-0.0 0.865 113.8 40.2 -73.3 -37.5 -8.6 2.5 28.4 52 52 A K T 4 S+ 0 0 164 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.1 0.818 131.7 24.7 -80.1 -33.6 -11.7 3.0 26.3 53 53 A E >X + 0 0 69 -4,-2.4 3,-1.0 1,-0.1 4,-0.8 -0.479 66.1 155.6-132.6 64.4 -11.7 -0.3 24.5 54 54 A P H 3> + 0 0 29 0, 0.0 4,-2.6 0, 0.0 3,-0.5 0.813 69.9 68.6 -61.9 -32.2 -9.7 -2.9 26.7 55 55 A E H 3> S+ 0 0 103 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.838 95.5 55.5 -55.3 -37.5 -11.5 -5.8 25.1 56 56 A K H <> S+ 0 0 91 -3,-1.0 4,-2.0 2,-0.2 -1,-0.2 0.873 110.5 44.2 -61.8 -42.0 -9.7 -5.1 21.8 57 57 A L H X S+ 0 0 0 -4,-0.8 4,-2.2 -3,-0.5 -2,-0.2 0.899 112.5 51.6 -70.6 -42.3 -6.3 -5.3 23.6 58 58 A L H X S+ 0 0 34 -4,-2.6 4,-0.5 2,-0.2 30,-0.3 0.876 110.3 50.0 -61.1 -38.8 -7.3 -8.4 25.6 59 59 A E H >< S+ 0 0 124 -4,-2.4 3,-1.1 -5,-0.2 4,-0.4 0.910 109.5 51.0 -64.9 -43.7 -8.4 -10.0 22.2 60 60 A L H >< S+ 0 0 11 -4,-2.0 3,-2.0 1,-0.2 4,-0.5 0.860 99.0 66.0 -58.2 -38.3 -5.0 -9.1 20.7 61 61 A S H 3< S+ 0 0 2 -4,-2.2 3,-0.3 1,-0.3 -1,-0.2 0.709 93.7 61.4 -59.1 -21.7 -3.2 -10.7 23.7 62 62 A K T << S+ 0 0 135 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.696 109.8 39.4 -75.7 -21.0 -4.6 -14.1 22.5 63 63 A R S < S+ 0 0 108 -3,-2.0 2,-0.3 -4,-0.4 -2,-0.2 0.269 107.8 65.8-118.0 11.6 -2.7 -13.8 19.2 64 64 A V S S- 0 0 11 -4,-0.5 -60,-0.2 -3,-0.3 3,-0.1 -0.864 73.8-129.3-125.7 165.7 0.6 -12.3 20.2 65 65 A D S S- 0 0 63 -62,-2.5 2,-0.3 -2,-0.3 -61,-0.2 0.690 85.7 -1.6 -88.4 -21.5 3.5 -13.7 22.4 66 66 A A E -b 4 0A 0 -63,-0.9 -61,-2.7 23,-0.2 2,-0.5 -0.974 57.8-134.8-163.8 154.7 3.8 -10.7 24.7 67 67 A V E -bd 5 91A 1 23,-2.3 25,-2.6 -2,-0.3 -61,-0.2 -0.980 20.4-167.2-116.7 128.6 2.4 -7.2 25.4 68 68 A L E -b 6 0A 1 -63,-3.4 -61,-2.4 -2,-0.5 2,-0.5 -0.942 14.3-144.0-120.4 110.5 4.9 -4.3 26.1 69 69 A P E +b 7 0A 0 0, 0.0 170,-0.5 0, 0.0 -61,-0.2 -0.621 23.6 173.1 -68.3 122.2 3.7 -1.0 27.4 70 70 A V + 0 0 4 -63,-2.6 -57,-0.5 -2,-0.5 -60,-0.5 -0.484 45.6 82.8-130.5 60.0 5.9 1.7 25.8 71 71 A N - 0 0 28 -59,-0.1 168,-0.1 -62,-0.1 -64,-0.0 -0.960 65.3-140.0-149.4 162.5 4.3 4.9 27.0 72 72 A E + 0 0 63 -2,-0.3 2,-0.9 166,-0.0 3,-0.1 -0.046 55.4 132.0-117.6 29.5 4.5 7.1 30.1 73 73 A N > - 0 0 61 1,-0.2 4,-2.6 2,-0.0 3,-0.4 -0.751 45.5-157.6 -78.1 105.3 0.8 7.9 30.3 74 74 A L H > S+ 0 0 49 -2,-0.9 4,-3.2 1,-0.2 5,-0.3 0.862 90.4 56.1 -57.9 -39.8 0.1 7.2 34.0 75 75 A A H > S+ 0 0 53 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.904 111.4 44.6 -56.2 -44.3 -3.6 6.7 33.3 76 76 A C H > S+ 0 0 6 -3,-0.4 4,-2.7 2,-0.2 -2,-0.2 0.944 114.6 47.9 -63.8 -50.1 -2.8 4.0 30.7 77 77 A I H X S+ 0 0 4 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.918 114.1 45.9 -60.4 -45.4 -0.2 2.3 33.0 78 78 A E H X S+ 0 0 118 -4,-3.2 4,-1.6 2,-0.2 -1,-0.2 0.867 113.0 50.9 -67.9 -34.5 -2.4 2.3 36.0 79 79 A F H X S+ 0 0 48 -4,-1.9 4,-1.0 -5,-0.3 -2,-0.2 0.911 109.2 49.5 -67.5 -43.8 -5.3 0.9 33.9 80 80 A L H >X S+ 0 0 1 -4,-2.7 4,-0.8 1,-0.2 3,-0.6 0.900 107.6 56.2 -60.8 -40.6 -3.2 -1.9 32.4 81 81 A N H >< S+ 0 0 60 -4,-2.1 3,-0.8 1,-0.2 4,-0.3 0.908 104.2 53.7 -52.0 -45.1 -2.2 -2.7 36.0 82 82 A S H 3< S+ 0 0 79 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.734 120.6 30.2 -67.3 -24.8 -5.8 -3.1 37.0 83 83 A I H X< S+ 0 0 17 -4,-1.0 3,-1.9 -3,-0.6 4,-0.3 0.265 83.7 110.8-116.3 10.5 -6.5 -5.6 34.1 84 84 A K G X< S+ 0 0 69 -4,-0.8 3,-1.1 -3,-0.8 -2,-0.1 0.783 71.9 61.9 -62.2 -28.5 -3.1 -7.4 33.8 85 85 A E G 3 S+ 0 0 140 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.642 97.0 62.3 -70.2 -14.2 -4.4 -10.7 35.1 86 86 A K G < S+ 0 0 144 -3,-1.9 -1,-0.2 2,-0.0 -2,-0.2 0.572 78.6 108.2 -88.8 -12.5 -6.8 -10.9 32.2 87 87 A F < - 0 0 21 -3,-1.1 4,-0.1 -4,-0.3 -29,-0.1 -0.368 62.5-146.8 -66.9 145.2 -4.1 -11.0 29.5 88 88 A S S S+ 0 0 73 -30,-0.3 -1,-0.1 2,-0.1 -3,-0.1 0.228 84.9 40.9 -96.1 11.0 -3.6 -14.3 27.6 89 89 A C S S- 0 0 14 -26,-0.0 -23,-0.2 -22,-0.0 -24,-0.1 -0.950 103.5 -75.9-146.2 163.5 0.1 -13.5 27.3 90 90 A P - 0 0 47 0, 0.0 -23,-2.3 0, 0.0 2,-0.7 -0.317 34.5-138.2 -61.7 144.9 2.8 -12.0 29.6 91 91 A V B -d 67 0A 17 -25,-0.2 2,-2.0 2,-0.1 -23,-0.2 -0.947 16.2-141.8-100.5 113.6 2.8 -8.2 30.1 92 92 A L + 0 0 2 -25,-2.6 2,-0.3 -2,-0.7 126,-0.1 -0.483 62.8 97.5 -80.7 75.1 6.4 -7.2 30.0 93 93 A F - 0 0 16 -2,-2.0 2,-0.6 123,-0.1 -2,-0.1 -0.992 63.5-140.4-158.9 150.2 6.3 -4.6 32.8 94 94 A D > - 0 0 29 -2,-0.3 4,-2.2 143,-0.3 5,-0.1 -0.910 19.8-174.7-117.1 100.5 7.0 -4.1 36.5 95 95 A F H > S+ 0 0 22 -2,-0.6 4,-1.9 1,-0.2 -1,-0.1 0.875 81.7 48.0 -68.6 -39.7 4.2 -2.0 37.8 96 96 A E H > S+ 0 0 115 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.901 112.1 50.1 -66.1 -41.2 5.6 -1.5 41.4 97 97 A A H > S+ 0 0 1 1,-0.2 4,-2.9 2,-0.2 140,-0.3 0.905 110.2 51.5 -63.6 -39.7 9.0 -0.6 40.1 98 98 A Y H X S+ 0 0 7 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.885 103.9 57.2 -63.9 -40.4 7.5 1.9 37.7 99 99 A R H X S+ 0 0 108 -4,-1.9 4,-0.6 2,-0.2 -1,-0.2 0.878 114.5 38.7 -58.3 -40.6 5.5 3.5 40.6 100 100 A I H >< S+ 0 0 22 -4,-1.6 3,-0.7 2,-0.1 7,-0.4 0.949 117.5 48.9 -71.3 -51.1 8.8 4.2 42.4 101 101 A S H 3< S+ 0 0 1 -4,-2.9 134,-0.4 1,-0.2 -2,-0.2 0.813 103.8 58.4 -64.3 -35.3 10.9 5.1 39.3 102 102 A R H 3< S+ 0 0 55 -4,-2.7 2,-0.8 -5,-0.2 -1,-0.2 0.815 97.7 65.9 -66.3 -31.4 8.4 7.6 37.8 103 103 A D S S+ 0 0 19 29,-3.0 4,-1.9 -2,-0.8 -1,-0.1 0.785 90.2 50.7 -63.1 -31.0 11.9 11.3 41.3 105 105 A K H > S+ 0 0 65 2,-0.2 4,-2.0 28,-0.2 -1,-0.2 0.895 111.1 48.5 -71.7 -42.9 11.5 12.1 45.0 106 106 A K H > S+ 0 0 81 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.888 111.6 51.2 -60.9 -43.5 10.3 8.6 45.8 107 107 A S H X S+ 0 0 1 -4,-2.5 4,-2.7 -7,-0.4 -2,-0.2 0.904 108.5 50.4 -59.3 -46.1 13.3 7.3 43.8 108 108 A K H X S+ 0 0 3 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.857 108.3 52.6 -63.9 -36.5 15.8 9.4 45.8 109 109 A D H X S+ 0 0 107 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.909 110.4 49.3 -62.2 -42.4 14.2 8.1 49.0 110 110 A Y H X S+ 0 0 27 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.929 108.9 51.2 -62.6 -47.0 14.9 4.6 47.7 111 111 A F H ><>S+ 0 0 0 -4,-2.7 5,-3.0 1,-0.2 3,-0.7 0.931 112.5 46.8 -54.1 -49.7 18.5 5.5 46.7 112 112 A K H ><5S+ 0 0 107 -4,-2.3 3,-1.4 1,-0.2 -1,-0.2 0.864 104.5 61.2 -61.8 -39.0 19.1 6.8 50.3 113 113 A S H 3<5S+ 0 0 85 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.774 112.7 37.1 -62.8 -28.0 17.4 3.8 51.9 114 114 A I T <<5S- 0 0 54 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.214 120.0-104.9-109.8 15.1 20.1 1.5 50.3 115 115 A G T < 5 + 0 0 64 -3,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.747 65.6 151.7 74.6 27.5 23.0 3.8 50.7 116 116 A V < - 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