==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 30-JUN-04 1TVZ . COMPND 2 MOLECULE: 3-HYDROXY-3-METHYLGLUTARYL-COA SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR N.CAMPOBASSO,M.PATEL,I.E.WILDING,H.KALLENDER,M.ROSENBERG,M.G . 387 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16105.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 279 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 14.5 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 1 0.3 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 . 22 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.1 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 1 1 1 0 2 1 1 2 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 1 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 0 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 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 T 0 0 113 0, 0.0 163,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 154.6 48.0 -3.2 1.6 2 3 A I E +A 163 0A 23 168,-0.4 168,-2.1 161,-0.3 2,-0.3 -0.994 360.0 92.5-136.9 138.6 49.3 -3.9 5.1 3 4 A G E -AB 162 169A 0 159,-2.3 159,-1.9 -2,-0.3 2,-0.7 -0.940 69.7 -7.7 174.3-149.0 47.3 -3.6 8.3 4 5 A I E +AB 161 168A 2 164,-1.9 164,-2.0 -2,-0.3 163,-1.4 -0.679 47.2 166.9 -85.7 113.5 45.2 -5.2 11.0 5 6 A D E + 0 0 12 155,-3.3 2,-0.3 -2,-0.7 -1,-0.2 0.759 69.3 8.2 -94.1 -33.7 44.4 -8.8 9.9 6 7 A K E -A 160 0A 56 154,-1.0 154,-2.3 160,-0.1 -1,-0.3 -0.980 64.1-177.3-146.2 152.1 43.0 -10.1 13.2 7 8 A I E +A 159 0A 6 317,-0.5 2,-0.3 -2,-0.3 152,-0.2 -0.974 8.3 160.8-156.4 137.7 42.2 -8.5 16.5 8 9 A N E -A 158 0A 15 150,-2.1 150,-2.6 -2,-0.3 2,-0.3 -0.961 18.1-148.2-150.8 160.4 40.9 -9.8 19.8 9 10 A F E -A 157 0A 4 -2,-0.3 2,-0.4 148,-0.2 148,-0.2 -0.924 1.3-158.3-131.3 160.6 40.8 -8.7 23.5 10 11 A Y E +A 156 0A 22 146,-2.5 146,-2.4 -2,-0.3 47,-0.1 -0.996 10.0 177.2-133.3 138.2 40.8 -10.3 26.9 11 12 A V - 0 0 1 -2,-0.4 144,-0.2 144,-0.2 -2,-0.0 -0.953 39.9 -92.3-130.2 155.8 39.6 -8.9 30.2 12 13 A P - 0 0 0 0, 0.0 31,-0.1 0, 0.0 32,-0.1 -0.138 36.6-109.6 -66.4 165.0 39.6 -10.7 33.6 13 14 A K S S+ 0 0 31 324,-0.1 325,-3.4 29,-0.1 2,-0.3 0.430 92.7 69.1 -80.9 1.8 36.6 -12.7 34.8 14 15 A Y E +Jk 43 338B 17 29,-0.7 29,-2.1 323,-0.2 2,-0.3 -0.837 52.0 173.0-118.7 153.8 35.5 -10.3 37.5 15 16 A Y E -Jk 42 339B 34 323,-1.7 325,-2.3 -2,-0.3 2,-0.4 -0.972 23.7-134.6-149.3 157.8 34.0 -6.8 37.6 16 17 A V E -Jk 41 340B 1 25,-2.3 25,-2.7 -2,-0.3 2,-0.3 -0.931 30.8-114.5-110.8 139.2 32.6 -4.5 40.2 17 18 A D E > -J 40 0B 35 323,-0.5 4,-2.1 -2,-0.4 23,-0.2 -0.583 17.9-142.7 -73.2 131.3 29.3 -2.6 39.6 18 19 A M H > S+ 0 0 0 21,-2.5 4,-2.3 -2,-0.3 -1,-0.1 0.824 98.5 56.1 -69.1 -34.3 29.9 1.1 39.3 19 20 A A H > S+ 0 0 20 20,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.907 110.6 45.8 -61.4 -41.8 26.6 2.1 41.1 20 21 A K H > S+ 0 0 93 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.880 110.2 53.2 -68.3 -38.7 27.7 -0.1 44.1 21 22 A L H X S+ 0 0 1 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.932 108.8 50.6 -59.9 -44.6 31.2 1.4 44.1 22 23 A A H <>S+ 0 0 0 -4,-2.3 5,-2.2 1,-0.2 -2,-0.2 0.925 108.1 52.5 -57.5 -45.9 29.6 4.8 44.2 23 24 A E H ><5S+ 0 0 127 -4,-2.0 3,-1.1 1,-0.2 -1,-0.2 0.900 111.2 46.4 -55.5 -44.7 27.4 3.8 47.1 24 25 A A H 3<5S+ 0 0 50 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.785 111.7 51.0 -70.5 -30.2 30.5 2.6 49.1 25 26 A R T 3<5S- 0 0 45 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.264 115.1-119.5 -90.5 9.4 32.4 5.8 48.2 26 27 A Q T < 5S+ 0 0 186 -3,-1.1 2,-0.3 1,-0.2 -3,-0.2 0.871 72.5 117.8 55.6 44.3 29.4 7.8 49.5 27 28 A V S > - 0 0 103 -2,-0.3 3,-1.6 1,-0.1 4,-0.6 -0.418 36.3-131.1 -58.9 130.7 25.5 9.6 43.9 29 30 A P H >> S+ 0 0 36 0, 0.0 4,-2.8 0, 0.0 3,-1.2 0.843 107.9 62.9 -52.1 -34.4 25.6 6.5 41.6 30 31 A N H 3>>S+ 0 0 79 1,-0.3 4,-2.7 2,-0.2 5,-2.3 0.733 87.5 70.2 -66.3 -23.2 24.9 8.8 38.7 31 32 A K H <4>S+ 0 0 120 -3,-1.6 5,-1.2 3,-0.2 -1,-0.3 0.850 113.2 29.1 -58.6 -36.5 28.2 10.5 39.4 32 33 A F H <<>S+ 0 0 10 -3,-1.2 6,-2.2 -4,-0.6 5,-1.1 0.889 124.1 47.5 -87.4 -47.8 29.9 7.4 38.1 33 34 A L H <5S+ 0 0 52 -4,-2.8 -3,-0.2 4,-0.2 -2,-0.2 0.805 136.5 5.6 -66.7 -33.2 27.2 6.1 35.7 34 35 A I T <5S+ 0 0 102 -4,-2.7 -3,-0.2 -5,-0.2 -1,-0.1 0.746 128.3 53.6-118.3 -49.4 26.7 9.5 34.0 35 36 A G T - 0 0 0 0, 0.0 3,-1.9 0, 0.0 312,-0.1 -0.567 32.7-114.9 -76.9 154.9 42.6 -11.6 40.2 46 47 A V T 3 S+ 0 0 3 1,-0.3 327,-0.1 310,-0.2 311,-0.1 0.815 114.4 68.7 -60.1 -29.6 46.3 -12.1 41.1 47 48 A N T 3 S+ 0 0 2 311,-0.2 326,-2.7 1,-0.1 2,-0.6 0.545 90.5 69.7 -75.2 -1.7 46.2 -15.0 38.6 48 49 A Q < + 0 0 2 -3,-1.9 2,-0.2 324,-0.2 -1,-0.1 -0.909 63.1 160.3-113.0 105.4 45.8 -12.6 35.7 49 50 A D > - 0 0 4 -2,-0.6 4,-2.5 -5,-0.0 5,-0.2 -0.497 59.0 -87.9-105.4-176.4 49.0 -10.5 35.1 50 51 A I H > S+ 0 0 3 29,-0.2 4,-1.9 1,-0.2 5,-0.1 0.818 126.1 52.4 -64.6 -26.6 49.9 -8.5 32.0 51 52 A V H > S+ 0 0 0 2,-0.2 4,-2.7 3,-0.2 -1,-0.2 0.950 112.5 40.7 -73.6 -53.3 51.6 -11.7 30.5 52 53 A S H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 319,-0.3 0.897 115.9 52.2 -65.0 -38.5 48.7 -14.1 30.9 53 54 A M H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.946 111.6 46.3 -61.7 -46.1 46.2 -11.4 29.8 54 55 A G H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.926 112.7 49.6 -60.1 -46.3 48.3 -10.7 26.7 55 56 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.894 110.7 50.7 -58.9 -43.4 48.7 -14.5 25.9 56 57 A N H X S+ 0 0 3 -4,-2.5 4,-0.5 2,-0.2 -1,-0.2 0.841 109.3 50.1 -63.0 -37.6 44.9 -14.9 26.3 57 58 A A H < S+ 0 0 0 -4,-2.0 101,-0.2 -5,-0.2 -1,-0.2 0.881 119.2 38.6 -69.2 -34.2 44.1 -12.1 24.0 58 59 A A H >< S+ 0 0 0 -4,-1.9 3,-1.8 -5,-0.2 4,-0.3 0.766 95.9 76.7 -86.5 -30.2 46.4 -13.5 21.3 59 60 A K H >< S+ 0 0 60 -4,-2.3 3,-0.6 1,-0.3 -1,-0.2 0.804 94.2 51.4 -60.6 -30.0 45.9 -17.3 21.5 60 61 A D T 3< S+ 0 0 108 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.563 108.2 51.7 -84.7 -9.7 42.6 -17.3 19.7 61 62 A I T < S+ 0 0 21 -3,-1.8 2,-0.4 -4,-0.1 -1,-0.2 0.257 96.4 71.7-113.9 11.1 43.8 -15.3 16.7 62 63 A I < - 0 0 13 -3,-0.6 2,-0.1 -4,-0.3 -1,-0.0 -0.993 61.4-155.1-128.0 134.1 46.9 -17.2 15.6 63 64 A T > - 0 0 77 -2,-0.4 4,-1.8 1,-0.1 -2,-0.0 -0.460 37.8-101.0 -91.6 173.7 47.2 -20.5 13.9 64 65 A D H > S+ 0 0 125 1,-0.2 4,-0.6 2,-0.2 -1,-0.1 0.863 127.1 52.3 -56.1 -40.1 50.1 -23.0 14.0 65 66 A E H >> S+ 0 0 110 1,-0.2 3,-1.2 2,-0.2 4,-0.6 0.911 105.5 53.5 -64.2 -43.6 51.0 -21.7 10.6 66 67 A D H >> S+ 0 0 15 1,-0.3 3,-1.5 2,-0.2 4,-1.3 0.877 99.5 63.6 -54.9 -40.9 51.0 -18.1 11.8 67 68 A K H 3< S+ 0 0 53 -4,-1.8 31,-2.7 1,-0.3 -1,-0.3 0.764 101.0 51.8 -58.1 -26.7 53.4 -19.2 14.5 68 69 A K H << S+ 0 0 141 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.672 113.7 43.7 -77.5 -21.8 55.9 -20.0 11.8 69 70 A K H << S+ 0 0 76 -3,-1.5 62,-1.9 -4,-0.6 2,-0.6 0.521 79.2 110.2-105.6 -13.7 55.5 -16.5 10.1 70 71 A I E < +c 131 0A 0 -4,-1.3 62,-0.2 60,-0.2 3,-0.1 -0.599 36.9 176.9 -73.7 113.5 55.6 -14.1 13.1 71 72 A G E + 0 0 4 60,-2.3 31,-2.1 -2,-0.6 2,-0.3 0.597 65.2 24.5 -93.8 -18.4 58.9 -12.2 12.9 72 73 A M E -cd 132 102A 9 59,-0.6 61,-2.4 29,-0.3 2,-0.5 -0.987 55.2-161.3-143.4 145.1 58.3 -9.8 15.9 73 74 A V E -cd 133 103A 0 29,-2.9 31,-1.5 -2,-0.3 2,-0.5 -0.992 20.5-172.3-120.6 117.2 56.2 -9.9 19.0 74 75 A I E -cd 134 104A 1 59,-2.8 61,-2.8 -2,-0.5 2,-0.5 -0.960 8.2-161.0-118.2 124.9 55.8 -6.4 20.5 75 76 A V E -cd 135 105A 0 29,-2.1 31,-2.2 -2,-0.5 2,-0.5 -0.899 1.4-161.2-102.9 123.5 54.2 -5.7 23.8 76 77 A A E +cd 136 106A 0 59,-2.6 61,-2.3 -2,-0.5 2,-0.3 -0.899 32.6 139.1 -96.9 127.6 52.9 -2.2 24.6 77 78 A T - 0 0 1 29,-1.5 61,-0.1 -2,-0.5 31,-0.1 -0.977 45.9-168.5-163.3 150.8 52.5 -1.6 28.3 78 79 A E S S+ 0 0 22 59,-0.3 60,-0.1 -2,-0.3 32,-0.1 0.044 91.1 70.8-120.6 18.8 53.0 0.9 31.1 79 80 A S S S+ 0 0 11 58,-0.4 -29,-0.2 30,-0.1 -1,-0.1 -0.274 71.2 168.5-124.9 42.3 52.3 -1.8 33.7 80 81 A A - 0 0 45 1,-0.1 3,-0.1 -3,-0.1 6,-0.1 -0.186 31.5-156.1 -64.4 149.1 55.5 -3.8 33.2 81 82 A V S S+ 0 0 49 4,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.506 81.2 43.6 -98.9 -8.1 56.4 -6.6 35.8 82 83 A D - 0 0 78 3,-0.2 5,-0.1 1,-0.1 -1,-0.1 -0.996 64.2-149.2-136.8 142.7 60.1 -6.3 35.0 83 84 A A S S+ 0 0 115 -2,-0.3 -1,-0.1 -3,-0.1 3,-0.1 0.653 100.7 16.2 -80.6 -15.6 62.5 -3.4 34.5 84 85 A A S S+ 0 0 95 1,-0.2 2,-0.5 2,-0.0 -2,-0.1 0.745 106.4 75.3-121.9 -54.0 64.6 -5.4 32.0 85 86 A K S S- 0 0 116 1,-0.1 2,-0.2 19,-0.1 -3,-0.2 -0.573 77.6-129.2 -77.2 118.0 63.0 -8.5 30.7 86 87 A A >> - 0 0 18 -2,-0.5 3,-1.6 17,-0.2 4,-0.8 -0.495 6.0-136.5 -65.5 131.7 60.4 -7.7 28.0 87 88 A A H 3> S+ 0 0 0 1,-0.3 4,-2.5 -2,-0.2 5,-0.2 0.740 102.1 74.5 -57.0 -23.7 57.0 -9.4 28.7 88 89 A A H 3> S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.832 90.5 55.4 -59.0 -33.2 57.1 -10.1 24.9 89 90 A V H <> S+ 0 0 61 -3,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.944 108.9 45.9 -66.5 -47.4 59.7 -12.8 25.6 90 91 A Q H X S+ 0 0 35 -4,-0.8 4,-2.6 1,-0.2 -2,-0.2 0.933 115.2 46.5 -60.9 -47.1 57.4 -14.6 28.1 91 92 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.886 108.0 56.2 -63.0 -39.1 54.3 -14.3 25.7 92 93 A H H X>S+ 0 0 29 -4,-2.3 5,-1.7 -5,-0.2 4,-0.5 0.923 111.3 45.1 -59.9 -42.5 56.4 -15.5 22.7 93 94 A N H ><5S+ 0 0 95 -4,-2.0 3,-1.6 2,-0.2 -2,-0.2 0.965 111.9 50.5 -63.7 -52.9 57.3 -18.7 24.8 94 95 A L H 3<5S+ 0 0 16 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.858 113.0 47.3 -54.3 -39.5 53.7 -19.2 26.0 95 96 A L H 3<5S- 0 0 5 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.512 105.1-127.5 -85.5 -6.2 52.4 -19.0 22.5 96 97 A G T <<5 + 0 0 52 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.787 43.8 172.5 66.1 28.5 55.0 -21.3 20.9 97 98 A I < - 0 0 8 -5,-1.7 -1,-0.2 -6,-0.2 -29,-0.2 -0.401 45.0 -86.0 -66.6 145.3 55.9 -18.8 18.2 98 99 A Q - 0 0 44 -31,-2.7 -1,-0.1 1,-0.1 -30,-0.0 -0.177 40.5-121.6 -53.4 144.8 59.0 -19.7 16.0 99 100 A P S S+ 0 0 98 0, 0.0 2,-2.0 0, 0.0 -1,-0.1 0.681 93.3 82.6 -74.3 -21.0 62.3 -18.6 17.7 100 101 A F S S+ 0 0 184 2,-0.0 2,-0.3 -28,-0.0 -2,-0.1 -0.455 72.7 110.9 -85.1 67.9 63.7 -16.3 15.1 101 102 A A - 0 0 24 -2,-2.0 2,-0.4 -4,-0.1 -29,-0.3 -0.985 69.5-117.3-138.4 143.9 61.7 -13.3 16.2 102 103 A R E -d 72 0A 140 -31,-2.1 -29,-2.9 -2,-0.3 2,-0.4 -0.679 31.0-170.2 -75.0 135.0 62.4 -9.9 17.9 103 104 A C E +d 73 0A 33 -2,-0.4 2,-0.3 -31,-0.2 -17,-0.2 -0.985 23.9 128.3-128.6 122.7 60.6 -9.7 21.2 104 105 A F E -d 74 0A 69 -31,-1.5 -29,-2.1 -2,-0.4 2,-0.3 -0.978 46.8-111.2-161.0 166.0 60.5 -6.3 23.1 105 106 A E E -d 75 0A 48 -2,-0.3 2,-0.4 -31,-0.2 -29,-0.2 -0.757 16.6-150.4 -99.6 152.2 58.3 -3.8 24.8 106 107 A M E -d 76 0A 31 -31,-2.2 -29,-1.5 -2,-0.3 2,-0.4 -0.973 17.5-164.2-113.3 141.7 57.4 -0.3 23.7 107 108 A K + 0 0 170 -2,-0.4 -29,-0.1 -31,-0.2 3,-0.1 -0.985 38.2 121.6-135.3 123.9 56.7 2.2 26.4 108 109 A E S >> S- 0 0 54 1,-0.6 3,-2.5 -2,-0.4 4,-0.6 -0.340 76.5 -93.8-169.3 83.7 55.0 5.7 26.3 109 110 A A G >4 S- 0 0 13 1,-0.3 -1,-0.6 2,-0.2 3,-0.6 -0.074 96.7 -18.2 35.8-124.1 52.0 5.6 28.7 110 111 A X G 34 S+ 0 0 7 1,-0.2 194,-0.3 166,-0.1 170,-0.3 0.310 128.9 72.4 -92.4 12.0 48.8 4.7 26.7 111 112 A Y G X4 + 0 0 26 -3,-2.5 3,-2.2 195,-0.2 -1,-0.2 0.699 67.1 93.5 -93.4 -24.0 50.3 5.5 23.3 112 113 A A T S+ 0 0 1 -3,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.772 98.4 63.1 -67.9 -19.6 50.5 0.1 20.8 114 115 A T H <> S+ 0 0 0 -3,-2.2 4,-2.4 2,-0.2 5,-0.2 0.963 103.3 41.5 -71.8 -54.3 50.4 2.7 18.0 115 116 A P H > S+ 0 0 22 0, 0.0 4,-3.1 0, 0.0 5,-0.4 0.864 112.9 61.0 -58.1 -32.5 54.1 2.9 17.1 116 117 A A H X S+ 0 0 0 -4,-1.4 4,-2.0 1,-0.2 -2,-0.2 0.946 111.1 34.7 -60.2 -50.9 54.1 -0.9 17.5 117 118 A I H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.870 119.6 50.9 -73.7 -34.0 51.5 -1.5 14.7 118 119 A Q H X S+ 0 0 19 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.935 116.1 39.9 -70.0 -45.6 52.8 1.4 12.6 119 120 A L H X S+ 0 0 93 -4,-3.1 4,-2.8 -5,-0.2 -2,-0.2 0.830 110.0 60.5 -71.5 -30.5 56.4 0.3 12.7 120 121 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 -5,-0.4 -2,-0.2 0.924 106.1 49.6 -55.7 -41.9 55.2 -3.4 12.4 121 122 A K H X S+ 0 0 10 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.908 110.6 47.3 -65.3 -42.8 53.8 -2.2 9.0 122 123 A D H >< S+ 0 0 101 -4,-1.6 3,-0.6 1,-0.2 4,-0.4 0.908 110.2 54.2 -65.7 -40.6 57.0 -0.5 7.9 123 124 A Y H >< S+ 0 0 30 -4,-2.8 3,-0.7 1,-0.2 -2,-0.2 0.916 107.7 51.0 -56.6 -42.9 58.9 -3.7 9.0 124 125 A L H >< S+ 0 0 0 -4,-2.0 3,-2.3 1,-0.2 -1,-0.2 0.697 82.4 91.7 -71.7 -20.3 56.6 -5.8 6.7 125 126 A A T << S+ 0 0 65 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.1 0.860 100.6 28.6 -47.0 -40.6 57.0 -3.7 3.6 126 127 A T T < S+ 0 0 112 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.1 0.296 111.0 72.9-104.8 10.8 60.0 -5.8 2.4 127 128 A R X + 0 0 83 -3,-2.3 3,-1.5 1,-0.1 -1,-0.2 -0.731 55.2 176.2-128.5 79.9 59.0 -9.1 4.0 128 129 A P T 3 S+ 0 0 89 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 0.715 77.2 46.3 -60.7 -25.6 56.0 -10.5 2.1 129 130 A N T 3 S+ 0 0 125 33,-0.1 2,-0.2 2,-0.0 -5,-0.0 0.255 96.5 90.5-104.3 12.6 55.6 -13.8 4.1 130 131 A E < - 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