==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-AUG-09 2WQQ . COMPND 2 MOLECULE: ALPHA-2,3-/2,8-SIALYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI; . AUTHOR P.H.W.CHAN,L.L.LAIRSON,H.J.LEE,W.W.WAKARCHUK,N.C.J.STRYNADKA . 245 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12168.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.2 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 . 20 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 2 1 1 1 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 3 0 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 PARALLEL BRIDGES PER LADDER . 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 2 A K 0 0 145 0, 0.0 144,-0.7 0, 0.0 145,-0.5 0.000 360.0 360.0 360.0 159.0 9.8 -28.1 -29.6 2 3 A K E -a 24 0A 46 21,-1.0 23,-1.8 142,-0.1 2,-0.4 -0.533 360.0-142.2-102.9 166.9 9.2 -30.9 -27.0 3 4 A V E -ab 25 147A 0 143,-2.3 145,-3.4 21,-0.2 2,-0.6 -0.989 10.0-154.0-141.6 134.6 9.8 -30.9 -23.3 4 5 A I E -ab 26 148A 0 21,-2.8 23,-2.8 -2,-0.4 2,-0.5 -0.921 17.1-164.6 -99.8 122.3 11.1 -33.2 -20.6 5 6 A I E -ab 27 149A 0 143,-2.5 145,-2.1 -2,-0.6 2,-0.6 -0.931 7.2-162.4-111.2 122.6 9.8 -32.3 -17.2 6 7 A A E - b 0 150A 0 21,-2.2 23,-0.4 -2,-0.5 145,-0.2 -0.910 14.7-173.1-118.4 118.3 11.6 -34.0 -14.3 7 8 A G - 0 0 8 143,-2.8 145,-0.2 -2,-0.6 20,-0.0 -0.351 39.5-112.8 -79.0 179.3 10.5 -34.4 -10.7 8 9 A N + 0 0 12 -2,-0.1 150,-2.7 143,-0.1 151,-0.2 0.102 68.2 128.3-109.4 26.1 13.2 -35.8 -8.4 9 10 A G S > S- 0 0 11 142,-2.6 3,-2.2 148,-0.3 4,-0.3 -0.129 78.3 -90.3 -75.2 172.8 11.6 -39.2 -7.5 10 11 A P G > S+ 0 0 62 0, 0.0 3,-2.5 0, 0.0 4,-0.3 0.858 119.8 72.3 -51.1 -36.9 13.2 -42.6 -7.8 11 12 A S G > S+ 0 0 4 1,-0.3 3,-2.2 2,-0.2 192,-0.1 0.746 79.0 76.7 -54.9 -21.6 11.9 -43.0 -11.4 12 13 A L G < S+ 0 0 0 -3,-2.2 3,-0.5 1,-0.3 -1,-0.3 0.809 95.8 47.8 -58.8 -30.5 14.5 -40.3 -12.5 13 14 A K G < S+ 0 0 98 -3,-2.5 -1,-0.3 -4,-0.3 -2,-0.2 0.404 108.2 58.5 -86.9 -2.4 17.1 -43.1 -12.2 14 15 A E < + 0 0 95 -3,-2.2 189,-0.4 -4,-0.3 2,-0.3 -0.193 69.1 148.4-124.7 42.0 14.9 -45.5 -14.2 15 16 A I - 0 0 11 -3,-0.5 2,-1.4 186,-0.1 186,-0.2 -0.572 49.0-133.1 -75.1 135.1 14.4 -43.6 -17.5 16 17 A D > - 0 0 46 184,-2.5 3,-2.7 -2,-0.3 4,-0.1 -0.749 22.6-169.0 -87.3 90.3 14.0 -45.8 -20.6 17 18 A Y G > S+ 0 0 34 -2,-1.4 3,-1.4 1,-0.3 -1,-0.2 0.653 76.8 77.0 -60.9 -15.0 16.4 -43.7 -22.7 18 19 A S G 3 S+ 0 0 42 1,-0.3 198,-1.6 199,-0.1 200,-1.2 0.758 94.9 51.0 -60.7 -25.4 15.2 -45.7 -25.7 19 20 A R G < S+ 0 0 47 -3,-2.7 -1,-0.3 196,-0.2 -2,-0.2 0.314 77.9 130.9-100.4 7.1 12.1 -43.5 -25.6 20 21 A L < - 0 0 5 -3,-1.4 198,-0.2 198,-0.1 196,-0.1 -0.396 61.8-113.4 -61.4 129.0 13.9 -40.1 -25.4 21 22 A P - 0 0 4 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.157 24.3-110.7 -58.9 161.2 12.5 -37.6 -27.9 22 23 A N S S+ 0 0 112 1,-0.2 2,-0.4 196,-0.0 -2,-0.0 0.978 97.9 6.0 -55.2 -64.7 14.7 -36.4 -30.8 23 24 A D S S+ 0 0 85 2,-0.0 -21,-1.0 -20,-0.0 2,-0.3 -0.991 80.5 153.4-135.2 128.1 15.1 -32.8 -29.6 24 25 A F E -a 2 0A 42 -2,-0.4 2,-0.3 -3,-0.2 -21,-0.2 -0.968 37.6-125.3-151.8 154.6 13.9 -31.3 -26.3 25 26 A D E -a 3 0A 21 -23,-1.8 -21,-2.8 -2,-0.3 2,-0.5 -0.689 31.6-132.2 -96.8 159.7 14.3 -28.8 -23.6 26 27 A V E -a 4 0A 8 -2,-0.3 19,-2.6 -23,-0.2 20,-1.6 -0.959 12.9-162.9-122.0 127.5 14.6 -29.9 -20.0 27 28 A F E -ac 5 46A 0 -23,-2.8 -21,-2.2 -2,-0.5 2,-0.3 -0.950 15.4-179.1-105.1 129.5 12.8 -28.5 -16.9 28 29 A R E - c 0 47A 1 18,-2.5 20,-2.1 -2,-0.5 2,-0.3 -0.818 6.3-156.6-120.4 161.1 14.2 -29.3 -13.5 29 30 A C E > - c 0 48A 6 -23,-0.4 3,-1.2 -2,-0.3 20,-0.2 -0.974 42.2 -33.6-138.1 158.7 13.0 -28.4 -10.0 30 31 A N T 3 S+ 0 0 25 18,-2.8 2,-0.6 -2,-0.3 3,-0.5 -0.043 124.5 7.2 45.5-120.3 14.1 -27.9 -6.4 31 32 A Q T > S+ 0 0 11 1,-0.2 3,-2.3 2,-0.1 -1,-0.3 -0.063 80.9 131.7 -93.5 41.8 16.9 -30.3 -5.5 32 33 A F G X + 0 0 0 -3,-1.2 3,-1.8 -2,-0.6 -1,-0.2 0.821 65.1 67.4 -58.4 -33.0 17.6 -31.7 -8.9 33 34 A Y G 3 S+ 0 0 0 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.536 80.0 77.9 -72.4 -5.8 21.3 -31.0 -8.4 34 35 A F G < + 0 0 3 -3,-2.3 -1,-0.3 196,-0.1 126,-0.2 0.586 68.8 117.2 -70.0 -12.2 21.4 -33.7 -5.7 35 36 A E < - 0 0 0 -3,-1.8 124,-0.1 -4,-0.2 -3,-0.0 -0.342 64.1-145.7 -61.7 133.8 21.4 -36.2 -8.6 36 37 A D S S+ 0 0 57 122,-0.4 189,-1.2 -2,-0.1 2,-0.3 0.598 83.1 33.0 -79.8 -8.7 24.6 -38.3 -8.6 37 38 A K E S-H 224 0B 73 187,-0.2 2,-2.1 4,-0.0 187,-0.2 -0.958 91.7-103.9-140.9 159.8 24.5 -38.4 -12.4 38 39 A Y E > +H 223 0B 14 185,-2.7 3,-1.9 -2,-0.3 185,-0.5 -0.441 44.1 172.9 -81.4 67.7 23.4 -36.2 -15.2 39 40 A Y T 3 S+ 0 0 14 -2,-2.1 -1,-0.2 1,-0.3 3,-0.1 0.696 84.3 17.9 -52.5 -21.8 20.2 -38.2 -15.8 40 41 A L T 3 S- 0 0 5 1,-0.4 -1,-0.3 -3,-0.2 3,-0.2 0.152 119.2 -98.7-138.5 24.0 19.1 -35.5 -18.2 41 42 A G < - 0 0 23 -3,-1.9 -1,-0.4 1,-0.1 -2,-0.1 -0.142 38.5 -78.8 86.4 177.1 22.3 -33.6 -19.0 42 43 A K S S+ 0 0 73 28,-0.1 29,-2.7 -4,-0.1 2,-0.6 0.553 100.2 88.9 -91.6 -12.4 23.8 -30.3 -17.7 43 44 A K E - d 0 71A 141 27,-0.2 2,-0.4 -3,-0.2 29,-0.2 -0.813 53.7-174.9-103.1 116.7 21.6 -28.0 -19.8 44 45 A C E - d 0 72A 6 27,-2.2 29,-1.4 -2,-0.6 -17,-0.2 -0.886 22.8-160.0-106.9 136.6 18.3 -26.8 -18.4 45 46 A K E S- 0 0 47 -19,-2.6 29,-2.8 -2,-0.4 2,-0.3 0.869 87.0 -2.0 -71.2 -41.8 15.8 -24.7 -20.3 46 47 A A E -cd 27 74A 0 -20,-1.6 -18,-2.5 27,-0.2 2,-0.4 -0.998 58.3-156.3-151.0 142.3 14.3 -23.8 -16.9 47 48 A V E -cd 28 75A 0 27,-1.4 29,-2.9 -2,-0.3 2,-0.5 -0.969 19.0-151.9-120.1 139.6 14.8 -24.6 -13.2 48 49 A F E -cd 29 76A 0 -20,-2.1 -18,-2.8 -2,-0.4 2,-0.4 -0.944 13.4-178.1-119.2 128.4 11.8 -24.1 -10.8 49 50 A Y E - d 0 77A 0 27,-2.6 29,-2.7 -2,-0.5 5,-0.1 -0.958 28.2-113.8-128.9 146.7 12.0 -23.3 -7.2 50 51 A N > - 0 0 63 -2,-0.4 3,-1.3 27,-0.2 4,-0.2 -0.474 28.1-119.9 -70.3 144.4 9.4 -22.8 -4.4 51 52 A P G > S+ 0 0 24 0, 0.0 3,-1.4 0, 0.0 4,-0.4 0.842 106.9 66.7 -55.5 -34.2 9.0 -19.3 -3.0 52 53 A S G 3 S+ 0 0 97 1,-0.3 3,-0.1 2,-0.1 34,-0.0 0.745 117.1 22.0 -67.0 -25.6 9.8 -20.6 0.5 53 54 A L G <> S+ 0 0 25 -3,-1.3 4,-2.5 2,-0.1 -1,-0.3 0.054 88.7 115.8-123.0 24.2 13.4 -21.4 -0.3 54 55 A F H <> S+ 0 0 0 -3,-1.4 4,-2.7 -4,-0.2 5,-0.3 0.924 73.6 52.9 -61.5 -49.4 13.9 -19.2 -3.4 55 56 A F H > S+ 0 0 33 -4,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.907 115.1 42.0 -45.2 -53.6 16.6 -16.9 -1.8 56 57 A E H > S+ 0 0 8 1,-0.2 4,-2.0 2,-0.2 177,-0.4 0.862 115.3 48.6 -72.2 -36.9 18.7 -19.9 -0.9 57 58 A Q H X S+ 0 0 3 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.833 110.5 51.6 -68.8 -36.5 18.2 -21.9 -4.1 58 59 A Y H X S+ 0 0 33 -4,-2.7 4,-2.0 -5,-0.2 -2,-0.2 0.918 111.2 47.9 -65.5 -42.3 19.0 -18.8 -6.3 59 60 A Y H X S+ 0 0 114 -4,-1.7 4,-1.3 -5,-0.3 -2,-0.2 0.891 114.5 46.2 -63.6 -39.8 22.2 -18.4 -4.3 60 61 A T H X S+ 0 0 0 -4,-2.0 4,-2.2 173,-0.2 -2,-0.2 0.921 109.8 54.2 -71.3 -39.6 22.9 -22.1 -4.8 61 62 A L H X S+ 0 0 2 -4,-3.1 4,-2.4 1,-0.2 5,-0.2 0.890 102.6 56.8 -60.4 -40.1 22.1 -21.9 -8.5 62 63 A K H X S+ 0 0 83 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.910 108.7 47.4 -59.2 -40.2 24.6 -19.1 -9.0 63 64 A H H X S+ 0 0 69 -4,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.893 108.8 54.4 -67.8 -37.8 27.3 -21.4 -7.5 64 65 A L H <>S+ 0 0 0 -4,-2.2 5,-2.6 2,-0.2 6,-1.1 0.894 114.1 41.8 -60.6 -39.5 26.2 -24.3 -9.8 65 66 A I H ><5S+ 0 0 66 -4,-2.4 3,-1.5 3,-0.2 -2,-0.2 0.941 113.4 51.2 -73.2 -48.2 26.5 -22.0 -12.8 66 67 A Q H 3<5S+ 0 0 147 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.823 113.2 46.7 -52.7 -34.1 29.8 -20.5 -11.7 67 68 A N T 3<5S- 0 0 81 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.422 111.8-120.4-101.1 1.7 31.2 -23.9 -11.1 68 69 A Q T < 5S+ 0 0 151 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.1 0.816 77.0 123.3 64.7 35.9 30.0 -25.3 -14.5 69 70 A E S > - 0 0 42 1,-0.1 3,-1.5 4,-0.0 4,-1.0 -0.972 55.3-144.5-137.2 123.9 -2.1 -16.2 -2.8 83 84 A A T 34 S+ 0 0 87 -2,-0.4 3,-0.2 1,-0.3 5,-0.1 0.785 100.8 53.4 -56.3 -35.4 -1.3 -14.7 0.6 84 85 A H T 34 S+ 0 0 105 1,-0.2 -1,-0.3 3,-0.1 3,-0.1 0.599 112.4 46.3 -80.8 -5.7 -1.6 -18.1 2.4 85 86 A L T <4 S+ 0 0 42 -3,-1.5 2,-0.3 1,-0.3 -2,-0.2 0.598 121.1 3.1-108.4 -15.6 0.9 -19.7 -0.0 86 87 A E S < S- 0 0 22 -4,-1.0 -1,-0.3 -3,-0.2 2,-0.3 -0.977 83.1 -81.6-169.5 154.3 3.8 -17.2 -0.2 87 88 A N > - 0 0 59 -2,-0.3 4,-1.5 159,-0.2 5,-0.1 -0.497 33.1-147.5 -69.5 128.0 5.1 -13.9 1.1 88 89 A E H > S+ 0 0 143 -2,-0.3 4,-2.6 1,-0.2 -1,-0.1 0.834 96.0 52.4 -71.2 -32.5 3.4 -10.9 -0.7 89 90 A N H > S+ 0 0 56 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.911 104.3 55.4 -68.3 -41.8 6.4 -8.6 -0.4 90 91 A F H 4 S+ 0 0 6 2,-0.2 4,-0.5 1,-0.2 -2,-0.2 0.920 113.9 42.6 -51.6 -45.9 8.8 -11.2 -1.9 91 92 A V H >< S+ 0 0 20 -4,-1.5 3,-0.9 1,-0.2 4,-0.3 0.936 111.9 53.5 -71.0 -44.5 6.5 -11.4 -4.9 92 93 A K H 3< S+ 0 0 153 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.894 120.1 31.7 -57.7 -44.3 5.9 -7.7 -5.1 93 94 A T T >X S+ 0 0 24 -4,-2.7 3,-2.0 1,-0.2 4,-1.3 0.421 87.1 116.6 -96.9 7.5 9.7 -6.9 -5.2 94 95 A F H X> S+ 0 0 0 -3,-0.9 4,-2.3 -4,-0.5 3,-0.6 0.785 71.3 49.2 -50.0 -48.5 10.7 -10.1 -7.0 95 96 A Y H 34 S+ 0 0 84 -4,-0.3 -1,-0.3 -3,-0.3 6,-0.1 0.642 110.8 52.4 -72.0 -14.8 12.1 -8.6 -10.3 96 97 A D H <4 S+ 0 0 138 -3,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.704 116.5 38.0 -90.3 -24.4 14.3 -6.1 -8.4 97 98 A Y H << S+ 0 0 103 -4,-1.3 -2,-0.2 -3,-0.6 -3,-0.1 0.704 132.4 25.6 -94.9 -23.4 15.8 -8.7 -6.2 98 99 A F S >< S+ 0 0 7 -4,-2.3 3,-1.7 -5,-0.3 -1,-0.2 -0.632 72.0 171.5-140.4 72.1 16.2 -11.5 -8.8 99 100 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.692 76.7 47.8 -69.4 -24.2 16.4 -9.6 -12.1 100 101 A D T 3 S+ 0 0 73 2,-0.1 -25,-0.3 -26,-0.0 2,-0.2 0.152 103.2 84.0 -94.4 18.0 17.2 -12.5 -14.4 101 102 A A < - 0 0 1 -3,-1.7 2,-0.3 -7,-0.1 -25,-0.2 -0.649 66.0-138.6-117.2 171.2 14.5 -14.7 -12.8 102 103 A H E -e 76 0A 62 -27,-2.9 -25,-2.3 -2,-0.2 2,-0.6 -0.964 16.7-122.2-131.6 148.2 10.8 -15.0 -13.5 103 104 A L E > -e 77 0A 10 -2,-0.3 3,-1.5 -27,-0.2 4,-0.4 -0.819 23.5-145.9 -80.3 119.2 7.6 -15.4 -11.4 104 105 A G T >> S+ 0 0 0 -27,-3.4 4,-2.7 -2,-0.6 3,-1.5 0.808 95.3 68.6 -57.6 -30.0 6.1 -18.6 -12.6 105 106 A Y H 3> S+ 0 0 23 -28,-0.5 4,-2.5 1,-0.3 -1,-0.3 0.802 82.9 71.5 -63.9 -28.7 2.7 -17.2 -12.0 106 107 A D H <4 S+ 0 0 50 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.839 114.7 27.5 -51.7 -31.4 3.3 -14.8 -14.9 107 108 A F H X4 S+ 0 0 35 -3,-1.5 3,-1.4 -4,-0.4 4,-0.3 0.829 116.3 59.2 -97.5 -40.2 2.9 -17.9 -17.1 108 109 A F H >< S+ 0 0 0 -4,-2.7 3,-1.7 1,-0.3 7,-0.2 0.882 101.4 57.6 -58.0 -39.7 0.7 -20.0 -14.9 109 110 A K T 3< S+ 0 0 100 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.1 0.631 87.1 75.3 -72.2 -13.7 -2.0 -17.4 -15.0 110 111 A Q T < S+ 0 0 121 -3,-1.4 2,-1.0 1,-0.2 -1,-0.3 0.668 84.0 72.2 -70.4 -12.9 -2.2 -17.4 -18.8 111 112 A L <> + 0 0 10 -3,-1.7 4,-2.8 -4,-0.3 5,-0.2 -0.779 67.0 178.2-101.7 87.6 -4.1 -20.7 -18.4 112 113 A K H > S+ 0 0 172 -2,-1.0 4,-2.7 1,-0.2 5,-0.2 0.935 75.0 47.6 -59.2 -52.3 -7.3 -19.3 -17.1 113 114 A D H > S+ 0 0 88 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.907 116.4 44.1 -60.0 -40.9 -9.3 -22.6 -16.8 114 115 A F H > S+ 0 0 0 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.877 111.1 53.2 -72.6 -36.2 -6.4 -24.3 -15.0 115 116 A N H X S+ 0 0 23 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.965 113.5 45.0 -58.2 -49.3 -5.7 -21.4 -12.7 116 117 A A H X S+ 0 0 62 -4,-2.7 4,-2.2 -5,-0.2 5,-0.2 0.929 113.5 49.8 -60.0 -45.8 -9.4 -21.5 -11.7 117 118 A Y H X S+ 0 0 46 -4,-2.6 4,-1.7 -5,-0.2 5,-0.2 0.954 115.8 42.6 -60.5 -50.4 -9.4 -25.3 -11.3 118 119 A F H X S+ 0 0 3 -4,-3.1 4,-2.2 1,-0.2 5,-0.3 0.914 112.9 51.1 -61.8 -47.7 -6.3 -25.2 -9.1 119 120 A K H X S+ 0 0 33 -4,-3.0 4,-2.4 -5,-0.2 5,-0.3 0.912 110.6 49.5 -59.8 -41.7 -7.3 -22.2 -7.0 120 121 A F H X S+ 0 0 111 -4,-2.2 4,-2.1 -5,-0.2 5,-0.3 0.930 114.0 42.8 -64.3 -46.0 -10.8 -23.6 -6.2 121 122 A H H X S+ 0 0 44 -4,-1.7 6,-2.2 -5,-0.2 4,-1.6 0.803 116.1 48.5 -77.5 -30.8 -9.5 -27.1 -5.1 122 123 A E H X S+ 0 0 11 -4,-2.2 4,-0.9 4,-0.3 -1,-0.2 0.930 117.5 38.6 -69.0 -48.8 -6.6 -25.7 -3.1 123 124 A I H < S+ 0 0 99 -4,-2.4 -2,-0.2 -5,-0.3 -3,-0.2 0.852 127.2 35.9 -78.7 -25.5 -8.5 -23.1 -1.2 124 125 A Q H < S+ 0 0 112 -4,-2.1 -3,-0.2 -5,-0.3 -1,-0.2 0.853 136.5 13.3 -91.5 -39.1 -11.6 -25.3 -0.8 125 126 A F H < S- 0 0 116 -4,-1.6 -3,-0.2 -5,-0.3 -2,-0.1 0.375 96.3-116.0-125.3 -4.7 -10.3 -28.8 -0.3 126 127 A N < + 0 0 98 -4,-0.9 2,-0.8 -5,-0.4 -4,-0.3 0.893 55.9 160.7 70.3 36.4 -6.7 -28.2 0.3 127 128 A Q - 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