==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-JUL-11 3SPU . COMPND 2 MOLECULE: BETA-LACTAMASE NDM-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR N.C.J.STRYNADKA,D.T.KING . 1160 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42878.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 789 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 100 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 218 18.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 15 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 21 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 5 0.4 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 . 83 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 227 19.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.5 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 6 0 9 0 0 0 1 8 0 1 5 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 12 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 PARALLEL BRIDGES PER LADDER . 12 6 6 6 10 0 0 0 2 3 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 5 0 5 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 43 A D 0 0 139 0, 0.0 2,-0.5 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 114.5 36.0 50.1 38.5 2 44 A Q E -A 9 0A 80 7,-1.9 7,-3.2 2,-0.0 2,-0.4 -0.721 360.0-153.6 -87.6 126.3 38.4 50.7 41.4 3 45 A R E +A 8 0A 194 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.802 15.8 176.8 -90.9 140.7 41.9 49.6 40.9 4 46 A F E > -A 7 0A 45 3,-2.7 3,-2.1 -2,-0.4 2,-0.3 -0.783 61.6 -54.0-146.7 103.7 43.9 48.7 44.0 5 47 A G T 3 S- 0 0 48 -2,-0.3 -1,-0.1 1,-0.2 50,-0.0 -0.515 121.5 -21.7 62.4-123.6 47.4 47.5 43.5 6 48 A D T 3 S+ 0 0 89 -2,-0.3 16,-0.4 -3,-0.1 2,-0.3 0.255 123.2 91.8 -97.7 12.3 47.1 44.6 41.1 7 49 A L E < -A 4 0A 0 -3,-2.1 -3,-2.7 14,-0.1 2,-0.4 -0.821 58.8-153.7-112.0 144.8 43.5 44.0 41.9 8 50 A V E -AB 3 20A 22 12,-2.1 12,-2.2 -2,-0.3 2,-0.4 -0.947 7.3-163.3-117.0 139.2 40.4 45.4 40.2 9 51 A F E -AB 2 19A 3 -7,-3.2 -7,-1.9 -2,-0.4 2,-0.4 -0.968 5.7-174.4-125.6 136.5 37.0 45.8 41.8 10 52 A R E - B 0 18A 108 8,-2.1 8,-2.8 -2,-0.4 2,-0.3 -0.974 23.7-132.4-134.3 118.2 33.6 46.4 40.2 11 53 A Q E + B 0 17A 108 -2,-0.4 6,-0.3 6,-0.2 -2,-0.0 -0.557 25.3 176.0 -71.2 127.4 30.5 47.1 42.1 12 54 A L E - 0 0 21 4,-2.9 5,-0.2 1,-0.4 -1,-0.2 0.615 67.7 -9.9-106.0 -22.7 27.7 44.8 40.8 13 55 A A E > S- B 0 16A 25 3,-1.7 3,-2.0 146,-0.1 -1,-0.4 -0.944 91.9 -73.8-159.9 164.2 24.9 45.8 43.2 14 56 A P T 3 S+ 0 0 95 0, 0.0 3,-0.0 0, 0.0 25,-0.0 -0.494 129.6 18.2 -54.5 136.6 24.7 47.9 46.4 15 57 A N T 3 S+ 0 0 69 -2,-0.1 24,-2.5 23,-0.1 2,-0.4 0.353 114.7 85.4 83.5 -7.7 26.4 45.4 48.8 16 58 A V E < +BC 13 38A 0 -3,-2.0 -4,-2.9 22,-0.2 -3,-1.7 -0.979 47.7 173.7-136.2 129.7 28.1 43.2 46.1 17 59 A W E -BC 11 37A 16 20,-2.6 20,-2.3 -2,-0.4 2,-0.5 -0.928 25.3-133.4-128.6 148.9 31.4 43.6 44.3 18 60 A Q E -BC 10 36A 9 -8,-2.8 -8,-2.1 -2,-0.3 2,-0.4 -0.891 19.2-154.8 -97.5 129.0 33.4 41.5 41.9 19 61 A H E -BC 9 35A 0 16,-1.9 16,-2.8 -2,-0.5 2,-0.4 -0.890 9.3-166.4-101.4 140.9 37.1 41.1 42.7 20 62 A T E -BC 8 34A 9 -12,-2.2 -12,-2.1 -2,-0.4 2,-0.3 -0.988 6.6-177.6-128.1 125.2 39.5 40.4 39.8 21 63 A S E - C 0 33A 0 12,-2.3 12,-2.2 -2,-0.4 2,-0.4 -0.855 14.9-142.3-116.8 157.2 43.1 39.2 40.1 22 64 A Y E - C 0 32A 77 -16,-0.4 2,-0.9 -2,-0.3 10,-0.2 -0.964 5.1-146.4-124.0 133.1 45.5 38.6 37.3 23 65 A L E - C 0 31A 37 8,-2.1 8,-1.5 -2,-0.4 2,-0.7 -0.818 19.6-149.0 -98.4 103.0 48.1 35.9 36.9 24 66 A D E + C 0 30A 136 -2,-0.9 6,-0.2 6,-0.2 -2,-0.0 -0.578 32.2 161.6 -76.0 109.1 51.0 37.5 35.0 25 67 A M E >> - C 0 29A 86 4,-0.9 4,-1.9 -2,-0.7 3,-0.6 -0.992 38.2-109.3-139.4 136.9 52.6 34.8 33.0 26 68 A P T 34 S+ 0 0 131 0, 0.0 2,-1.2 0, 0.0 3,-0.1 -0.093 96.6 20.3 -56.1 152.8 54.9 34.4 29.9 27 69 A G T 34 S+ 0 0 93 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.245 131.3 41.3 84.8 -46.8 53.6 33.2 26.6 28 70 A F T <4 S- 0 0 186 -2,-1.2 2,-0.3 -3,-0.6 -1,-0.2 0.941 94.5-135.8 -93.8 -62.7 50.0 33.9 27.4 29 71 A G E < -C 25 0A 35 -4,-1.9 -4,-0.9 -6,-0.1 2,-0.5 -0.850 56.9 -17.1 120.0-159.5 49.7 37.3 29.2 30 72 A A E -C 24 0A 54 -2,-0.3 2,-0.6 -6,-0.2 -6,-0.2 -0.652 58.5-152.9 -80.4 120.4 47.6 38.1 32.3 31 73 A V E -C 23 0A 41 -8,-1.5 -8,-2.1 -2,-0.5 2,-0.2 -0.855 15.8-141.4 -92.8 120.5 44.9 35.5 33.0 32 74 A A E -C 22 0A 32 -2,-0.6 2,-0.3 -10,-0.2 -10,-0.2 -0.502 17.1-172.9 -80.0 142.1 41.9 37.1 34.9 33 75 A S E -C 21 0A 1 -12,-2.2 -12,-2.3 -2,-0.2 2,-0.4 -0.990 9.6-151.5-136.6 136.1 40.0 35.4 37.7 34 76 A N E +C 20 0A 8 173,-1.8 -14,-0.2 -2,-0.3 2,-0.2 -0.836 19.5 160.8-112.8 142.0 36.9 36.7 39.4 35 77 A G E -C 19 0A 0 -16,-2.8 -16,-1.9 -2,-0.4 2,-0.3 -0.720 30.2-105.9-137.8-170.8 35.4 36.4 42.8 36 78 A L E -CD 18 47A 0 11,-2.2 11,-3.1 -18,-0.3 2,-0.4 -0.908 12.2-163.2-129.2 155.2 32.9 38.1 45.0 37 79 A I E -CD 17 46A 0 -20,-2.3 -20,-2.6 -2,-0.3 2,-0.4 -0.999 17.7-169.4-132.0 125.0 32.8 40.4 48.0 38 80 A V E -CD 16 45A 2 7,-3.5 7,-3.1 -2,-0.4 2,-0.6 -0.972 15.6-148.1-126.1 125.5 29.4 40.8 49.8 39 81 A R E - D 0 44A 76 -24,-2.5 2,-0.5 -2,-0.4 5,-0.2 -0.809 17.5-178.6 -87.6 119.6 28.4 43.3 52.5 40 82 A D E > - D 0 43A 51 3,-2.7 3,-0.7 -2,-0.6 2,-0.5 -0.855 58.2 -67.8-123.0 92.2 25.9 41.7 54.9 41 83 A G T 3 S- 0 0 62 -2,-0.5 -26,-0.0 1,-0.2 0, 0.0 -0.521 120.3 -3.0 62.9-112.9 24.9 44.2 57.5 42 84 A G T 3 S+ 0 0 54 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.022 128.0 52.1-101.9 24.2 27.9 44.8 59.7 43 85 A R E < S-D 40 0A 54 -3,-0.7 -3,-2.7 26,-0.2 2,-0.4 -0.970 71.2-120.8-154.4 167.8 30.3 42.3 58.1 44 86 A V E -De 39 71A 0 26,-3.0 28,-2.1 -2,-0.3 29,-0.8 -0.930 14.0-160.8-120.4 137.9 31.8 41.2 54.8 45 87 A L E -De 38 73A 0 -7,-3.1 -7,-3.5 -2,-0.4 2,-0.4 -0.957 10.9-155.6-115.1 134.9 31.7 37.8 53.1 46 88 A V E -De 37 74A 3 27,-2.1 29,-2.4 -2,-0.4 2,-0.6 -0.884 6.8-156.9-114.7 137.3 34.1 36.8 50.4 47 89 A V E -De 36 75A 0 -11,-3.1 -11,-2.2 -2,-0.4 29,-0.2 -0.951 65.3 -10.1-113.1 116.3 33.7 34.3 47.7 48 90 A D - 0 0 0 27,-2.9 -1,-0.2 -2,-0.6 36,-0.2 0.419 69.7-110.8 73.7 144.0 37.0 32.9 46.3 49 91 A T - 0 0 1 34,-2.2 2,-0.2 1,-0.1 36,-0.1 -0.272 34.5-105.0 -84.4-177.0 40.5 33.9 46.9 50 92 A A - 0 0 0 2,-0.3 36,-0.5 -2,-0.1 35,-0.2 -0.514 46.8 -86.1 -95.9 178.9 42.7 35.5 44.3 51 93 A W S S+ 0 0 29 -2,-0.2 2,-0.3 34,-0.1 32,-0.1 0.721 107.4 27.7 -56.7 -32.6 45.5 33.5 42.6 52 94 A T S > S- 0 0 45 1,-0.1 4,-2.1 30,-0.1 -2,-0.3 -0.936 77.7-115.2-134.2 158.9 48.1 34.2 45.3 53 95 A D H > S+ 0 0 60 32,-0.4 4,-2.5 -2,-0.3 5,-0.2 0.952 116.9 51.3 -58.7 -48.7 48.3 34.9 49.0 54 96 A D H > S+ 0 0 109 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.893 110.5 48.4 -56.9 -42.4 49.8 38.4 48.4 55 97 A Q H > S+ 0 0 18 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.869 110.2 53.0 -65.2 -33.4 46.9 39.2 45.9 56 98 A T H X S+ 0 0 2 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.905 103.8 55.1 -69.7 -41.9 44.4 38.0 48.5 57 99 A A H X S+ 0 0 32 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.892 104.1 56.7 -53.3 -39.8 45.9 40.2 51.1 58 100 A Q H X S+ 0 0 24 -4,-1.4 4,-2.8 1,-0.2 -1,-0.2 0.895 102.7 53.5 -65.0 -36.1 45.3 43.1 48.7 59 101 A I H X S+ 0 0 2 -4,-1.5 4,-2.8 2,-0.2 -1,-0.2 0.924 110.1 47.4 -55.5 -49.4 41.6 42.2 48.6 60 102 A L H X S+ 0 0 26 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.918 111.6 50.8 -61.9 -41.5 41.5 42.4 52.3 61 103 A N H X S+ 0 0 91 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.940 110.5 49.3 -62.4 -42.6 43.3 45.7 52.3 62 104 A W H X S+ 0 0 1 -4,-2.8 4,-2.6 1,-0.2 5,-0.4 0.916 109.7 51.8 -61.8 -42.9 40.8 47.0 49.7 63 105 A I H X>S+ 0 0 2 -4,-2.8 4,-2.5 1,-0.2 5,-2.4 0.941 109.1 50.5 -60.7 -47.8 37.9 45.8 51.9 64 106 A K H <5S+ 0 0 128 -4,-2.5 -1,-0.2 3,-0.2 -2,-0.2 0.945 117.3 39.1 -50.2 -48.6 39.4 47.7 54.9 65 107 A Q H <5S+ 0 0 119 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.852 125.5 32.8 -78.8 -34.0 39.8 50.9 53.0 66 108 A E H <5S+ 0 0 82 -4,-2.6 -3,-0.2 -5,-0.2 -1,-0.2 0.759 137.3 14.2 -96.1 -30.5 36.6 50.9 50.9 67 109 A I T <5S- 0 0 21 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.1 0.681 76.8-156.0-117.6 -38.4 34.1 49.2 53.2 68 110 A N < + 0 0 97 -5,-2.4 -4,-0.2 1,-0.2 -3,-0.1 0.877 49.2 120.9 54.1 46.7 35.7 49.1 56.6 69 111 A L - 0 0 51 -6,-0.3 -1,-0.2 -26,-0.0 -26,-0.2 -0.928 68.0 -99.3-124.9 155.1 33.8 46.2 58.0 70 112 A P - 0 0 89 0, 0.0 -26,-3.0 0, 0.0 2,-0.8 -0.423 31.2-118.5 -74.3 150.4 35.3 42.9 59.3 71 113 A V E -e 44 0A 28 -28,-0.2 25,-0.2 1,-0.2 -26,-0.2 -0.814 28.0-175.1 -91.7 114.7 35.5 39.9 57.0 72 114 A A E - 0 0 35 -28,-2.1 24,-1.1 -2,-0.8 2,-0.3 0.919 59.4 -19.7 -77.8 -45.4 33.5 37.1 58.8 73 115 A L E -ef 45 96A 4 -29,-0.8 -27,-2.1 22,-0.2 2,-0.4 -0.988 49.6-137.2-162.2 159.1 34.2 34.2 56.4 74 116 A A E -ef 46 97A 0 22,-2.2 24,-2.4 -2,-0.3 2,-0.4 -0.987 10.8-156.7-123.4 136.5 35.3 33.2 53.0 75 117 A V E -ef 47 98A 0 -29,-2.4 -27,-2.9 -2,-0.4 2,-0.4 -0.950 11.4-155.6-107.4 136.0 33.7 30.4 50.8 76 118 A V E - f 0 99A 0 22,-2.3 24,-0.5 -2,-0.4 3,-0.1 -0.911 7.1-148.6-120.2 138.4 35.9 28.9 48.1 77 119 A T - 0 0 0 -2,-0.4 75,-2.3 1,-0.2 2,-0.3 0.661 66.5 -18.6 -94.0 -23.6 34.4 27.3 45.1 78 120 A H S S- 0 0 0 73,-0.2 2,-1.8 2,-0.2 -1,-0.2 -0.920 71.1 -87.9-173.8 167.8 36.9 24.5 44.2 79 121 A A S S+ 0 0 0 -2,-0.3 2,-0.3 -3,-0.1 33,-0.1 -0.420 80.5 111.7 -85.7 62.0 40.5 23.3 44.7 80 122 A H S >> S- 0 0 25 -2,-1.8 4,-2.1 30,-0.1 3,-1.5 -0.927 78.2-107.5-127.3 158.0 42.2 25.2 41.9 81 123 A Q H 3> S+ 0 0 84 -2,-0.3 4,-1.6 1,-0.3 5,-0.1 0.795 114.0 57.9 -58.2 -36.8 44.8 28.0 42.2 82 124 A D H 34 S+ 0 0 11 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.685 118.9 31.5 -64.5 -21.4 42.5 30.8 40.9 83 125 A K H <4 S+ 0 0 0 -3,-1.5 -34,-2.2 -5,-0.2 -2,-0.2 0.684 135.5 20.9-107.4 -27.9 40.0 30.0 43.7 84 126 A M H >< S+ 0 0 2 -4,-2.1 3,-1.3 -36,-0.2 29,-0.5 0.288 84.7 106.2-130.4 5.2 42.1 28.7 46.6 85 127 A G T 3< S+ 0 0 17 -4,-1.6 -32,-0.4 -5,-0.4 3,-0.2 0.700 85.0 48.5 -61.6 -21.1 45.6 30.0 45.9 86 128 A G T 3> + 0 0 0 -36,-0.5 4,-1.6 -34,-0.2 3,-0.4 0.013 69.2 118.4-108.8 28.1 45.3 32.6 48.7 87 129 A M H <> S+ 0 0 1 -3,-1.3 4,-2.2 1,-0.2 5,-0.2 0.909 73.2 58.2 -63.8 -40.6 44.0 30.5 51.6 88 130 A D H > S+ 0 0 82 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.853 103.7 52.5 -54.3 -39.4 47.0 31.3 53.8 89 131 A A H > S+ 0 0 15 -3,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.902 110.1 48.2 -68.7 -39.7 46.3 35.0 53.5 90 132 A L H <>S+ 0 0 2 -4,-1.6 5,-2.5 2,-0.2 -2,-0.2 0.916 113.7 46.8 -63.8 -41.7 42.8 34.5 54.7 91 133 A H H ><5S+ 0 0 42 -4,-2.2 3,-2.6 1,-0.2 -2,-0.2 0.971 108.9 53.7 -66.7 -47.5 43.9 32.2 57.6 92 134 A A H 3<5S+ 0 0 94 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.798 107.2 53.6 -54.9 -34.1 46.6 34.6 58.7 93 135 A A T 3<5S- 0 0 57 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.363 120.0-110.2 -83.7 5.2 44.0 37.4 58.9 94 136 A G T < 5 + 0 0 68 -3,-2.6 2,-0.4 1,-0.2 -3,-0.2 0.787 64.9 152.7 69.4 32.1 41.8 35.3 61.1 95 137 A I < - 0 0 7 -5,-2.5 2,-0.4 -6,-0.1 -1,-0.2 -0.795 46.2-124.6 -95.9 132.2 39.1 34.7 58.5 96 138 A A E -f 73 0A 26 -24,-1.1 -22,-2.2 -2,-0.4 2,-0.4 -0.643 30.9-154.5 -76.3 122.4 37.0 31.5 58.8 97 139 A T E -f 74 0A 0 -2,-0.4 20,-1.8 -24,-0.2 19,-0.4 -0.858 12.4-170.4-109.8 143.9 37.2 29.6 55.6 98 140 A Y E +fg 75 117A 19 -24,-2.4 -22,-2.3 -2,-0.4 2,-0.3 -0.961 11.7 159.7-129.6 140.8 34.7 27.1 54.0 99 141 A A E -fg 76 118A 0 18,-1.5 20,-2.8 -2,-0.3 -22,-0.1 -0.973 50.7 -78.1-150.1 156.7 35.0 24.7 51.1 100 142 A N E > - g 0 119A 15 -24,-0.5 4,-2.5 -2,-0.3 3,-0.2 -0.327 45.7-119.4 -46.2 133.5 33.3 21.5 49.8 101 143 A A H > S+ 0 0 8 18,-2.3 4,-2.4 1,-0.2 5,-0.2 0.884 118.2 52.9 -44.6 -42.6 34.6 18.6 51.8 102 144 A L H > S+ 0 0 15 17,-0.2 4,-2.8 2,-0.2 5,-0.3 0.892 104.5 54.6 -66.7 -37.5 35.8 17.2 48.5 103 145 A S H > S+ 0 0 0 -3,-0.2 4,-2.2 47,-0.2 -2,-0.2 0.948 111.2 45.8 -60.9 -43.5 37.7 20.5 47.8 104 146 A N H < S+ 0 0 7 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.905 112.6 51.2 -65.1 -37.8 39.4 20.1 51.2 105 147 A Q H < S+ 0 0 33 -4,-2.4 4,-0.4 -5,-0.2 -1,-0.2 0.854 116.2 39.4 -63.6 -44.2 40.2 16.4 50.4 106 148 A L H >X S+ 0 0 2 -4,-2.8 4,-1.9 -5,-0.2 3,-0.7 0.765 92.0 91.5 -79.4 -24.5 41.7 17.3 47.0 107 149 A A T 3<>S+ 0 0 0 -4,-2.2 5,-2.0 -5,-0.3 -1,-0.2 0.827 86.0 47.7 -39.8 -55.3 43.5 20.4 48.2 108 150 A P T 345S+ 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.876 108.7 54.6 -55.6 -46.5 46.8 18.7 49.1 109 151 A Q T <45S+ 0 0 77 -3,-0.7 -2,-0.2 -4,-0.4 -3,-0.1 0.880 112.9 45.6 -49.4 -48.3 46.9 16.8 45.8 110 152 A E T <5S- 0 0 45 -4,-1.9 -30,-0.1 -3,-0.1 -31,-0.0 0.013 117.7 -95.9 -77.7-161.9 46.6 20.1 44.0 111 153 A G T 5S+ 0 0 72 -32,-0.1 -4,-0.1 2,-0.1 -2,-0.1 0.323 84.9 120.5 -99.3 24.6 48.9 22.5 45.5 112 154 A M < - 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