==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 01-MAY-12 4EYL . COMPND 2 MOLECULE: BETA-LACTAMASE NDM-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR N.C.J.STRYNADKA,D.T.KING . 473 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18713.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 307 64.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 17.8 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 . 5 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 30 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 19.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 2 0 2 0 0 0 2 2 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 6 2 2 3 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 2 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 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 42 A G 0 0 89 0, 0.0 11,-0.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -9.4 1.6 -19.3 -7.0 2 43 A D E -A 11 0A 96 9,-0.1 2,-0.4 7,-0.1 9,-0.2 -0.480 360.0-162.4 -69.9 143.5 2.6 -22.7 -8.3 3 44 A Q E -A 10 0A 133 7,-2.3 7,-2.5 -2,-0.2 2,-0.4 -0.989 12.4-135.2-127.5 130.4 4.4 -23.1 -11.6 4 45 A R E +A 9 0A 189 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.616 21.4 177.4 -76.4 131.8 4.8 -26.2 -13.7 5 46 A F E > -A 8 0A 52 3,-2.9 3,-2.8 -2,-0.4 58,-0.1 -0.957 67.3 -52.3-133.1 110.6 8.2 -27.1 -15.1 6 47 A G T 3 S- 0 0 48 -2,-0.4 -1,-0.0 1,-0.3 0, 0.0 -0.370 121.7 -25.2 57.2-120.6 8.1 -30.5 -16.9 7 48 A D T 3 S+ 0 0 105 -3,-0.1 16,-0.3 2,-0.0 2,-0.3 0.165 125.9 88.2-102.7 11.7 6.6 -32.9 -14.4 8 49 A L E < -A 5 0A 1 -3,-2.8 -3,-2.9 14,-0.1 2,-0.4 -0.781 63.0-146.1-105.8 159.5 7.6 -30.8 -11.4 9 50 A V E -AB 4 21A 14 12,-2.1 12,-1.9 -2,-0.3 2,-0.4 -0.981 12.2-167.2-124.4 137.1 6.0 -27.9 -9.6 10 51 A F E -AB 3 20A 4 -7,-2.5 -7,-2.3 -2,-0.4 2,-0.4 -0.983 3.6-172.3-122.3 141.5 7.8 -25.0 -8.0 11 52 A R E -AB 2 19A 81 8,-2.1 8,-2.8 -2,-0.4 2,-0.4 -0.988 22.3-131.7-135.9 121.4 6.5 -22.4 -5.6 12 53 A Q E + B 0 18A 115 -11,-0.5 6,-0.3 -2,-0.4 4,-0.0 -0.594 26.6 173.2 -73.9 130.2 8.4 -19.4 -4.5 13 54 A L E - 0 0 26 4,-3.2 5,-0.2 1,-0.4 -1,-0.1 0.650 67.3 -5.4-106.8 -27.5 8.2 -19.0 -0.7 14 55 A A E > S- B 0 17A 18 3,-1.6 3,-1.4 146,-0.1 -1,-0.4 -0.931 88.9 -80.9-158.7 168.6 10.6 -16.1 -0.2 15 56 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.0 0, 0.0 3,-0.0 0.867 131.9 23.6 -52.1 -27.1 13.1 -14.1 -2.3 16 57 A N T 3 S+ 0 0 39 23,-0.0 24,-3.0 1,-0.0 2,-0.4 0.141 112.0 78.5-127.5 17.0 15.6 -16.9 -2.0 17 58 A V E < +BC 14 39A 0 -3,-1.4 -4,-3.2 22,-0.2 -3,-1.6 -0.991 46.3 175.4-134.0 132.5 13.5 -20.0 -1.3 18 59 A W E -BC 12 38A 29 20,-2.7 20,-3.3 -2,-0.4 2,-0.5 -0.982 24.8-133.8-129.2 146.8 11.4 -22.2 -3.5 19 60 A Q E -BC 11 37A 8 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.4 -0.817 19.8-153.6 -93.7 128.1 9.5 -25.4 -2.8 20 61 A H E -BC 10 36A 1 16,-1.7 16,-2.5 -2,-0.5 2,-0.4 -0.843 9.8-166.9 -98.2 141.8 10.1 -28.2 -5.3 21 62 A T E +BC 9 35A 7 -12,-1.9 -12,-2.1 -2,-0.4 2,-0.3 -1.000 8.3 176.8-131.4 128.5 7.3 -30.8 -5.8 22 63 A S E - C 0 34A 0 12,-2.1 12,-2.8 -2,-0.4 2,-0.4 -0.898 18.1-139.5-128.6 163.6 7.6 -34.1 -7.6 23 64 A Y E - C 0 33A 79 -16,-0.3 2,-0.4 -2,-0.3 10,-0.2 -0.968 16.8-120.7-134.3 131.5 5.0 -36.8 -8.0 24 65 A L E - C 0 32A 17 8,-2.0 8,-0.6 -2,-0.4 2,-0.4 -0.617 23.8-176.1 -82.1 131.5 5.5 -40.6 -7.9 25 66 A D + 0 0 120 -2,-0.4 6,-0.1 6,-0.1 5,-0.1 -0.772 24.1 139.0-126.0 87.7 4.6 -42.8 -10.9 26 67 A M > - 0 0 106 -2,-0.4 2,-0.9 4,-0.3 3,-0.8 -0.734 66.3-101.9 -90.0 164.0 5.0 -46.5 -10.4 27 68 A P T 3 S+ 0 0 130 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.833 112.1 45.4 -85.8 109.9 2.2 -48.5 -11.9 28 69 A G T 3 S+ 0 0 72 -2,-0.9 2,-0.3 1,-0.5 -3,-0.0 0.218 100.0 70.2 145.4 -12.0 0.2 -49.3 -8.8 29 70 A F S < S- 0 0 135 -3,-0.8 -1,-0.5 1,-0.1 -3,-0.1 -0.890 77.0-104.9-132.5 156.1 0.0 -46.0 -6.9 30 71 A G - 0 0 54 -2,-0.3 2,-1.4 1,-0.1 -4,-0.3 -0.038 55.6 -82.3 -61.4 174.7 -1.7 -42.6 -7.2 31 72 A A - 0 0 82 -6,-0.1 2,-0.4 -8,-0.1 -6,-0.1 -0.662 58.9-164.9 -82.9 84.1 0.3 -39.5 -8.2 32 73 A V E -C 24 0A 35 -2,-1.4 -8,-2.0 -8,-0.6 2,-0.3 -0.568 8.9-137.0 -85.8 120.9 1.7 -38.8 -4.8 33 74 A A E -C 23 0A 31 -2,-0.4 2,-0.4 -10,-0.2 -10,-0.2 -0.562 18.7-173.7 -71.5 138.9 3.3 -35.3 -4.2 34 75 A S E -C 22 0A 1 -12,-2.8 -12,-2.1 -2,-0.3 2,-0.4 -0.999 8.8-155.1-133.2 135.2 6.5 -34.9 -2.3 35 76 A N E +C 21 0A 7 173,-1.7 -14,-0.2 -2,-0.4 2,-0.2 -0.886 19.5 157.9-106.5 146.3 8.0 -31.5 -1.4 36 77 A G E -C 20 0A 0 -16,-2.5 -16,-1.7 -2,-0.4 2,-0.3 -0.709 32.5-102.8-141.8-166.4 11.5 -30.2 -0.7 37 78 A L E -CD 19 48A 0 11,-1.8 11,-2.8 -18,-0.3 2,-0.4 -0.923 11.1-159.1-127.5 149.7 13.3 -26.9 -0.8 38 79 A I E -CD 18 47A 0 -20,-3.3 -20,-2.7 -2,-0.3 2,-0.5 -0.997 17.7-170.8-120.7 128.8 15.7 -24.9 -2.9 39 80 A V E -CD 17 46A 0 7,-3.0 7,-2.9 -2,-0.4 2,-0.7 -0.976 15.3-149.4-122.0 121.2 17.6 -22.1 -1.2 40 81 A R E - D 0 45A 84 -24,-3.0 2,-0.8 -2,-0.5 5,-0.2 -0.829 12.2-170.1 -87.1 114.5 19.7 -19.5 -2.9 41 82 A D E > - D 0 44A 46 3,-2.8 2,-1.5 -2,-0.7 3,-0.6 -0.696 55.1 -81.2-103.9 72.5 22.5 -18.6 -0.5 42 83 A G T 3 S+ 0 0 63 -2,-0.8 -2,-0.0 1,-0.2 3,-0.0 -0.469 118.3 7.2 74.4 -89.9 24.0 -15.6 -2.4 43 84 A G T 3 S+ 0 0 52 -2,-1.5 2,-0.3 27,-0.0 -1,-0.2 0.197 129.1 47.8-112.8 12.8 26.2 -17.1 -5.0 44 85 A R E < S-D 41 0A 55 -3,-0.6 -3,-2.8 26,-0.1 2,-0.4 -0.948 72.2-124.4-148.9 164.0 25.3 -20.8 -4.6 45 86 A V E -De 40 72A 0 26,-2.5 28,-1.9 -2,-0.3 29,-1.0 -0.921 14.5-159.4-117.6 138.6 22.2 -23.0 -4.2 46 87 A L E -De 39 74A 0 -7,-2.9 -7,-3.0 -2,-0.4 2,-0.4 -0.971 9.3-154.1-115.4 136.4 21.4 -25.4 -1.4 47 88 A V E -De 38 75A 2 27,-2.3 29,-2.6 -2,-0.4 2,-0.5 -0.922 5.8-160.6-115.5 134.3 18.9 -28.3 -1.9 48 89 A V E -De 37 76A 0 -11,-2.8 -11,-1.8 -2,-0.4 29,-0.2 -0.976 67.3 -8.4-113.2 114.6 16.9 -29.9 0.8 49 90 A D S S- 0 0 0 27,-2.9 -1,-0.2 -2,-0.5 36,-0.2 0.508 70.8-115.2 77.1 140.4 15.6 -33.4 -0.3 50 91 A T - 0 0 2 34,-2.5 36,-0.1 1,-0.2 2,-0.1 -0.363 35.4-102.1 -83.0-176.9 15.8 -35.1 -3.7 51 92 A A - 0 0 0 2,-0.3 36,-0.5 -2,-0.1 35,-0.3 -0.287 46.5 -85.5 -87.9-175.3 12.7 -35.9 -5.8 52 93 A W S S+ 0 0 10 34,-0.2 2,-0.3 -18,-0.1 32,-0.1 0.764 108.0 25.1 -57.6 -39.1 11.3 -39.5 -6.0 53 94 A T S > S- 0 0 45 1,-0.1 4,-2.4 30,-0.1 -2,-0.3 -0.936 78.9-112.3-128.8 164.6 13.6 -40.5 -8.8 54 95 A D H > S+ 0 0 62 32,-0.4 4,-2.8 -2,-0.3 5,-0.2 0.894 117.6 51.5 -58.0 -46.1 17.0 -39.6 -10.4 55 96 A D H > S+ 0 0 109 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.920 110.8 47.2 -61.4 -45.2 15.3 -38.3 -13.5 56 97 A Q H > S+ 0 0 9 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.888 111.7 51.4 -62.2 -40.3 13.0 -36.1 -11.5 57 98 A T H X S+ 0 0 1 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.906 106.6 53.9 -64.7 -37.7 16.0 -34.9 -9.5 58 99 A A H X S+ 0 0 34 -4,-2.8 4,-2.1 1,-0.3 -2,-0.2 0.926 105.5 54.3 -63.9 -37.3 17.8 -34.1 -12.7 59 100 A Q H X S+ 0 0 26 -4,-2.3 4,-2.1 1,-0.2 -1,-0.3 0.844 104.8 53.5 -58.7 -41.1 14.8 -32.0 -13.7 60 101 A I H X S+ 0 0 3 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.928 108.1 50.7 -59.2 -45.5 15.1 -30.0 -10.4 61 102 A L H X S+ 0 0 24 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.871 109.2 50.9 -60.6 -35.0 18.8 -29.4 -11.3 62 103 A N H X S+ 0 0 100 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.872 108.9 50.8 -71.6 -37.3 17.8 -28.1 -14.8 63 104 A W H X S+ 0 0 14 -4,-2.1 4,-3.3 2,-0.2 5,-0.4 0.932 112.2 47.7 -60.6 -48.6 15.2 -25.8 -13.3 64 105 A I H X>S+ 0 0 3 -4,-2.5 5,-3.1 2,-0.2 4,-2.5 0.946 112.0 49.5 -55.2 -48.7 17.9 -24.4 -11.0 65 106 A K H <5S+ 0 0 126 -4,-2.6 -2,-0.2 3,-0.2 -1,-0.2 0.926 119.5 37.9 -62.7 -41.0 20.4 -24.1 -13.9 66 107 A Q H <5S+ 0 0 121 -4,-2.6 -1,-0.2 1,-0.1 -2,-0.2 0.908 125.7 33.3 -71.2 -52.4 17.8 -22.2 -15.9 67 108 A E H <5S+ 0 0 103 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.708 139.5 11.6 -86.1 -22.9 16.0 -20.1 -13.3 68 109 A I T <5S- 0 0 24 -4,-2.5 -3,-0.2 -5,-0.4 -4,-0.1 0.680 76.4-160.7-120.5 -45.3 18.9 -19.3 -10.9 69 110 A N < + 0 0 88 -5,-3.1 -4,-0.2 1,-0.2 -3,-0.1 0.953 44.8 123.4 58.3 47.2 22.0 -20.4 -12.7 70 111 A L - 0 0 49 -6,-0.2 -1,-0.2 0, 0.0 -26,-0.1 -0.966 69.7 -90.7-123.7 158.4 24.3 -20.7 -9.8 71 112 A P - 0 0 96 0, 0.0 -26,-2.5 0, 0.0 2,-0.9 -0.297 34.6-122.5 -68.7 140.3 26.3 -23.8 -8.7 72 113 A V E -e 45 0A 25 -28,-0.2 25,-0.3 1,-0.2 -26,-0.2 -0.843 27.7-172.8 -81.7 106.1 24.6 -26.2 -6.3 73 114 A A E - 0 0 39 -28,-1.9 24,-0.7 -2,-0.9 2,-0.3 0.802 59.0 -16.9 -73.7 -31.9 27.0 -26.3 -3.4 74 115 A L E -ef 46 97A 6 -29,-1.0 -27,-2.3 22,-0.1 2,-0.4 -0.980 49.0-143.1-165.9 157.1 25.3 -29.1 -1.4 75 116 A A E -ef 47 98A 0 22,-2.2 24,-2.2 -2,-0.3 2,-0.4 -0.980 11.3-162.4-125.5 139.6 22.1 -31.1 -0.8 76 117 A V E -ef 48 99A 0 -29,-2.6 -27,-2.9 -2,-0.4 2,-0.4 -0.995 7.6-157.2-117.8 134.8 20.8 -32.3 2.5 77 118 A V E - f 0 100A 0 22,-1.9 24,-0.5 -2,-0.4 3,-0.1 -0.889 10.1-144.9-116.6 143.2 18.3 -35.1 2.7 78 119 A T - 0 0 1 -2,-0.4 75,-2.5 1,-0.3 2,-0.3 0.584 69.1 -14.7-101.0 -13.3 16.0 -35.5 5.7 79 120 A H S S- 0 0 1 73,-0.2 2,-1.7 2,-0.2 -1,-0.3 -0.900 72.5 -88.7-170.4 174.4 15.6 -39.3 5.9 80 121 A A S S+ 0 0 1 -2,-0.3 2,-0.3 -3,-0.1 33,-0.1 -0.401 78.4 109.9 -89.6 63.5 16.2 -42.5 4.1 81 122 A H S >> S- 0 0 12 -2,-1.7 4,-2.1 31,-0.1 3,-1.5 -0.936 78.2-105.5-123.5 164.6 12.9 -43.0 2.2 82 123 A Q H 3> S+ 0 0 79 -2,-0.3 4,-2.4 1,-0.3 5,-0.2 0.794 113.7 58.2 -57.6 -41.2 12.4 -42.8 -1.6 83 124 A D H 34 S+ 0 0 0 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.783 119.0 30.9 -69.3 -15.0 10.7 -39.4 -1.7 84 125 A K H <4 S+ 0 0 0 -3,-1.5 -34,-2.5 -5,-0.2 -1,-0.2 0.693 136.5 22.6-107.9 -27.9 13.6 -37.7 0.1 85 126 A M H >< S+ 0 0 3 -4,-2.1 3,-1.3 -36,-0.2 29,-0.5 0.257 85.9 106.6-124.9 -0.6 16.6 -39.8 -1.1 86 127 A G T 3< S+ 0 0 17 -4,-2.4 -32,-0.4 -5,-0.3 3,-0.2 0.669 82.4 51.1 -52.5 -21.1 15.4 -41.4 -4.3 87 128 A G T 3> + 0 0 0 -36,-0.5 4,-1.7 -34,-0.2 3,-0.4 0.149 67.3 118.4-112.2 29.0 17.6 -39.0 -6.5 88 129 A M H <> S+ 0 0 2 -3,-1.3 4,-2.7 1,-0.2 5,-0.2 0.869 73.7 56.1 -62.6 -42.2 21.0 -39.4 -4.8 89 130 A D H > S+ 0 0 84 1,-0.2 4,-2.7 -3,-0.2 -1,-0.2 0.880 105.7 52.4 -60.9 -35.7 22.7 -40.7 -8.0 90 131 A A H > S+ 0 0 14 -3,-0.4 4,-1.3 2,-0.2 -1,-0.2 0.917 110.1 48.0 -65.7 -40.5 21.6 -37.7 -10.0 91 132 A L H ><>S+ 0 0 2 -4,-1.7 5,-2.1 2,-0.2 3,-0.5 0.960 114.5 46.3 -62.6 -46.0 23.1 -35.4 -7.3 92 133 A H H ><5S+ 0 0 42 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.883 107.4 55.8 -67.8 -37.7 26.3 -37.3 -7.3 93 134 A A H 3<5S+ 0 0 93 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.821 107.1 52.3 -61.3 -28.7 26.5 -37.5 -11.1 94 135 A A T <<5S- 0 0 59 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.402 118.1-115.7 -88.1 2.4 26.3 -33.6 -11.0 95 136 A G T < 5 + 0 0 66 -3,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.738 61.7 153.8 73.0 24.1 29.2 -33.5 -8.6 96 137 A I < - 0 0 8 -5,-2.1 2,-0.3 -6,-0.1 -1,-0.2 -0.723 47.1-120.8 -88.8 131.1 27.0 -32.1 -5.7 97 138 A A E -f 74 0A 25 -24,-0.7 -22,-2.2 -2,-0.4 2,-0.4 -0.530 32.1-155.2 -71.0 130.3 28.2 -32.8 -2.1 98 139 A T E -f 75 0A 0 -2,-0.3 20,-1.6 -24,-0.2 2,-0.4 -0.877 11.6-170.7-118.5 143.0 25.5 -34.6 -0.2 99 140 A Y E +fg 76 118A 24 -24,-2.2 -22,-1.9 -2,-0.4 2,-0.3 -0.971 11.3 160.5-131.0 140.9 24.8 -34.7 3.5 100 141 A A E -fg 77 119A 0 18,-1.7 20,-3.3 -2,-0.4 -22,-0.1 -0.974 50.6 -74.0-148.8 161.8 22.4 -36.9 5.6 101 142 A N E > - g 0 120A 13 -24,-0.5 4,-2.1 -2,-0.3 3,-0.3 -0.317 45.8-122.3 -44.0 130.3 22.0 -38.0 9.2 102 143 A A H > S+ 0 0 8 18,-2.7 4,-2.1 1,-0.2 5,-0.2 0.889 116.9 54.0 -43.5 -45.6 24.6 -40.6 9.9 103 144 A L H > S+ 0 0 15 17,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.884 103.7 54.3 -61.1 -38.3 21.7 -42.9 10.8 104 145 A S H > S+ 0 0 0 -3,-0.3 4,-1.3 47,-0.2 -2,-0.2 0.913 109.8 48.0 -60.2 -42.7 20.1 -42.2 7.4 105 146 A N H < S+ 0 0 6 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.856 112.4 48.5 -65.6 -35.0 23.4 -43.3 5.7 106 147 A Q H < S+ 0 0 22 -4,-2.1 4,-0.3 -5,-0.2 -2,-0.2 0.865 116.1 43.6 -70.8 -37.5 23.5 -46.5 7.9 107 148 A L H >X S+ 0 0 4 -4,-2.6 4,-1.7 1,-0.2 3,-0.6 0.656 92.5 89.2 -73.7 -27.1 19.9 -47.2 7.0 108 149 A A H >X>S+ 0 0 0 -4,-1.3 5,-2.5 1,-0.2 4,-1.0 0.904 84.2 49.0 -46.5 -54.1 20.3 -46.4 3.3 109 150 A P H 345S+ 0 0 99 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 0.879 113.3 48.2 -56.7 -37.4 21.4 -49.9 2.1 110 151 A Q H <45S+ 0 0 79 -3,-0.6 -2,-0.2 -4,-0.3 -3,-0.1 0.809 115.0 45.2 -70.0 -28.0 18.4 -51.5 3.9 111 152 A E H <<5S- 0 0 41 -4,-1.7 -1,-0.2 -3,-0.6 -29,-0.1 0.460 117.2-110.8 -92.2 -10.7 16.0 -49.0 2.5 112 153 A G T <5S+ 0 0 65 -4,-1.0 2,-0.3 -3,-0.4 -4,-0.1 0.657 72.9 135.2 86.1 20.0 17.3 -49.2 -1.0 113 154 A M < - 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