==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-JUN-10 3NIA . COMPND 2 MOLECULE: BETA-LACTAMASE GES-2; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR H.FRASE,C.A.SMITH,M.TOTH,S.B.VAKULENKO . 267 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 15.7 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 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 8 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 36.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.2 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 0 0 1 0 0 0 1 2 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 1 1 1 0 0 1 0 1 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 . 2 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 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 19 A S > 0 0 108 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 158.4 25.2 -0.9 19.6 2 20 A E H > + 0 0 83 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.843 360.0 57.3 -60.8 -34.7 25.2 -2.0 16.0 3 21 A K H > S+ 0 0 121 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.880 103.9 50.3 -65.3 -40.7 23.0 -4.9 17.2 4 22 A L H > S+ 0 0 86 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.910 109.9 50.4 -65.8 -40.9 20.4 -2.5 18.6 5 23 A T H X S+ 0 0 56 -4,-1.8 4,-2.8 2,-0.2 5,-0.2 0.918 109.9 51.5 -60.8 -43.7 20.2 -0.5 15.4 6 24 A F H X S+ 0 0 8 -4,-2.1 4,-2.1 2,-0.2 5,-0.2 0.954 113.4 43.7 -57.3 -53.9 19.7 -3.8 13.5 7 25 A K H X S+ 0 0 92 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.944 114.9 49.2 -56.0 -52.0 16.9 -4.9 15.8 8 26 A T H X S+ 0 0 64 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.904 111.9 47.5 -58.4 -44.0 15.3 -1.4 15.7 9 27 A D H X S+ 0 0 45 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.856 111.6 49.8 -71.0 -33.5 15.4 -1.1 12.0 10 28 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.927 112.1 48.4 -68.4 -41.8 14.0 -4.5 11.3 11 29 A E H X S+ 0 0 75 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.826 106.1 57.9 -68.8 -29.7 11.1 -3.8 13.8 12 30 A K H X S+ 0 0 77 -4,-1.9 4,-2.9 -5,-0.2 5,-0.3 0.936 107.9 46.5 -60.5 -46.9 10.5 -0.5 12.1 13 31 A L H X S+ 0 0 20 -4,-1.8 4,-2.2 1,-0.2 6,-0.3 0.901 111.7 52.0 -61.3 -42.1 10.0 -2.4 8.8 14 32 A E H X>S+ 0 0 21 -4,-2.2 5,-1.8 2,-0.2 4,-0.6 0.921 114.2 42.8 -59.3 -44.8 7.7 -4.9 10.6 15 33 A R H ><5S+ 0 0 166 -4,-2.4 3,-0.5 3,-0.2 -2,-0.2 0.954 118.8 40.9 -69.6 -49.7 5.6 -2.1 12.0 16 34 A E H 3<5S+ 0 0 117 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.778 125.3 35.8 -73.4 -26.8 5.3 0.1 9.0 17 35 A K H 3<5S- 0 0 89 -4,-2.2 226,-0.2 -5,-0.3 -1,-0.2 0.365 103.6-123.8-106.0 4.5 4.8 -2.7 6.5 18 36 A A T <<5 + 0 0 60 -4,-0.6 225,-0.4 -3,-0.5 2,-0.3 0.951 66.1 139.0 47.7 57.5 2.7 -4.9 8.8 19 37 A A < - 0 0 9 -5,-1.8 2,-0.5 -6,-0.3 222,-0.2 -0.829 56.3-134.1-127.0 159.3 5.2 -7.7 8.3 20 38 A Q E -A 240 0A 80 220,-2.3 220,-2.0 -2,-0.3 2,-0.5 -0.982 25.4-162.8-110.9 133.6 7.0 -10.4 10.1 21 39 A I E -A 239 0A 0 -2,-0.5 2,-0.5 218,-0.2 218,-0.2 -0.949 6.9-169.8-124.6 114.3 10.7 -10.6 9.3 22 40 A G E +A 238 0A 0 216,-3.5 216,-2.5 -2,-0.5 2,-0.4 -0.892 14.5 172.7-103.1 128.7 12.9 -13.7 10.1 23 41 A V E +AB 237 36A 0 13,-2.8 13,-2.4 -2,-0.5 2,-0.4 -0.997 13.8 174.6-136.5 134.9 16.6 -13.3 9.7 24 42 A A E -AB 236 35A 0 212,-2.2 212,-2.3 -2,-0.4 2,-0.4 -0.978 3.2-178.2-135.3 131.2 19.6 -15.4 10.4 25 43 A I E +AB 235 34A 1 9,-2.7 8,-3.3 -2,-0.4 9,-1.5 -0.998 13.2 173.3-121.0 127.9 23.2 -14.6 9.5 26 44 A V E -AB 234 32A 0 208,-2.4 208,-2.5 -2,-0.4 6,-0.2 -0.903 28.5-116.8-128.1 160.4 25.9 -17.2 10.4 27 45 A D > - 0 0 40 4,-2.2 3,-2.5 -2,-0.3 206,-0.2 -0.267 49.4 -84.3 -84.5 179.3 29.6 -17.5 9.7 28 46 A P T 3 S+ 0 0 32 0, 0.0 144,-0.2 0, 0.0 205,-0.1 0.790 131.9 51.4 -61.2 -23.8 31.1 -20.4 7.8 29 47 A Q T 3 S- 0 0 147 2,-0.1 136,-0.0 144,-0.0 140,-0.0 0.361 122.3-106.2 -90.9 4.1 31.2 -22.6 10.9 30 48 A G < + 0 0 9 -3,-2.5 2,-0.2 1,-0.3 135,-0.1 0.577 68.2 150.3 84.9 10.7 27.5 -21.8 11.6 31 49 A E - 0 0 119 1,-0.1 -4,-2.2 134,-0.0 -1,-0.3 -0.548 54.4 -99.4 -76.2 142.5 28.1 -19.5 14.5 32 50 A I E +B 26 0A 86 -6,-0.2 -6,-0.2 -2,-0.2 3,-0.1 -0.398 42.2 169.1 -69.0 127.4 25.5 -16.8 14.9 33 51 A V E S- 0 0 48 -8,-3.3 2,-0.3 1,-0.4 -7,-0.2 0.792 70.8 -28.7 -97.0 -49.7 26.3 -13.3 13.6 34 52 A A E -B 25 0A 1 -9,-1.5 -9,-2.7 2,-0.0 -1,-0.4 -0.982 62.1-177.4-159.6 161.6 22.9 -11.8 14.0 35 53 A G E -B 24 0A 21 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.991 16.4-164.9-156.9 164.3 19.2 -12.9 14.0 36 54 A H E S-B 23 0A 20 -13,-2.4 -13,-2.8 -2,-0.3 4,-0.1 -0.920 89.0 -12.8-151.0 127.3 15.6 -11.8 14.2 37 55 A R S > S+ 0 0 92 -2,-0.3 3,-1.7 -15,-0.2 124,-0.1 0.883 86.4 163.8 47.3 41.2 12.8 -14.2 14.9 38 56 A M T 3 + 0 0 46 1,-0.3 123,-2.7 122,-0.1 124,-0.4 0.711 66.1 42.1 -71.3 -19.5 15.5 -16.8 14.1 39 57 A A T 3 S+ 0 0 79 121,-0.2 2,-0.3 120,-0.1 -1,-0.3 0.147 89.4 115.1-110.1 17.8 13.7 -19.8 15.6 40 58 A Q S < S- 0 0 53 -3,-1.7 2,-0.3 -4,-0.1 121,-0.1 -0.691 70.3-114.4 -88.4 140.0 10.3 -18.9 14.2 41 59 A R + 0 0 97 -2,-0.3 2,-0.3 118,-0.2 118,-0.2 -0.579 38.9 171.1 -76.4 132.1 8.8 -21.2 11.6 42 60 A F E -E 158 0B 10 116,-2.4 116,-2.3 -2,-0.3 2,-0.2 -0.975 40.5 -99.9-134.0 151.7 8.3 -19.9 8.1 43 61 A A E -E 157 0B 7 -2,-0.3 114,-0.3 114,-0.2 113,-0.1 -0.494 26.1-150.4 -66.9 135.0 7.3 -21.7 4.8 44 62 A M > + 0 0 0 112,-2.6 3,-1.9 94,-0.2 -1,-0.1 0.876 30.9 165.7 -72.0 -35.6 10.3 -22.4 2.8 45 63 A a G > S- 0 0 0 111,-0.6 3,-1.8 101,-0.4 4,-0.2 -0.207 71.7 -10.6 37.9-134.7 8.6 -22.3 -0.5 46 64 A S G > S+ 0 0 8 1,-0.3 3,-1.8 168,-0.2 4,-0.3 0.606 119.3 82.1 -69.2 -9.7 11.1 -22.0 -3.4 47 65 A T G X S+ 0 0 0 -3,-1.9 3,-1.5 1,-0.3 -1,-0.3 0.817 80.5 70.0 -59.0 -26.0 14.1 -21.5 -1.1 48 66 A F G <> S+ 0 0 0 -3,-1.8 4,-2.3 1,-0.3 -1,-0.3 0.688 78.3 78.6 -66.0 -14.8 14.2 -25.2 -0.6 49 67 A K H <> S+ 0 0 1 -3,-1.8 4,-2.1 2,-0.2 -1,-0.3 0.761 86.8 58.9 -68.8 -22.4 15.3 -25.7 -4.2 50 68 A F H <> S+ 0 0 3 -3,-1.5 4,-2.0 -4,-0.3 -1,-0.2 0.983 108.6 42.9 -68.4 -57.7 18.8 -24.7 -3.2 51 69 A P H > S+ 0 0 2 0, 0.0 4,-2.5 0, 0.0 -2,-0.2 0.870 111.2 57.6 -51.4 -38.1 19.0 -27.6 -0.7 52 70 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.922 106.0 48.3 -60.1 -44.5 17.3 -29.8 -3.4 53 71 A A H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.884 109.8 53.2 -61.5 -37.1 20.2 -29.0 -5.7 54 72 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.933 107.6 50.7 -63.3 -43.5 22.6 -29.9 -2.9 55 73 A L H X S+ 0 0 2 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.929 111.0 49.3 -57.3 -47.0 20.9 -33.2 -2.5 56 74 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.930 111.9 47.0 -59.9 -46.7 21.2 -33.9 -6.2 57 75 A F H X S+ 0 0 9 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.841 106.6 58.6 -67.3 -30.9 24.9 -33.0 -6.3 58 76 A E H X S+ 0 0 41 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.909 108.6 45.9 -62.1 -41.1 25.5 -35.2 -3.2 59 77 A R H X>S+ 0 0 67 -4,-1.8 5,-2.2 2,-0.2 6,-0.9 0.886 112.1 50.5 -68.9 -39.2 24.2 -38.1 -5.2 60 78 A I H ><5S+ 0 0 44 -4,-2.3 3,-0.8 4,-0.2 -2,-0.2 0.919 110.8 49.9 -60.5 -41.9 26.3 -37.1 -8.2 61 79 A D H 3<5S+ 0 0 54 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.869 112.5 47.3 -62.8 -38.1 29.3 -36.9 -5.9 62 80 A S H 3<5S- 0 0 69 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.506 113.8-118.1 -84.0 -7.5 28.5 -40.4 -4.5 63 81 A G T <<5S+ 0 0 64 -3,-0.8 -3,-0.2 -4,-0.7 -4,-0.1 0.630 86.1 112.3 78.9 15.3 28.0 -41.9 -7.9 64 82 A T S - 0 0 157 -2,-0.3 3,-1.3 1,-0.1 30,-0.3 -0.984 12.4-142.4-122.4 137.5 24.4 -38.8 -13.1 67 85 A G T 3 S+ 0 0 10 -2,-0.4 30,-2.3 1,-0.3 31,-0.4 0.796 103.4 54.6 -64.5 -28.5 24.1 -35.2 -14.3 68 86 A D T 3 S+ 0 0 91 28,-0.2 -1,-0.3 27,-0.2 2,-0.1 0.468 76.4 125.0 -88.7 -0.8 23.6 -36.3 -17.8 69 87 A R < - 0 0 109 -3,-1.3 27,-1.8 1,-0.1 2,-0.5 -0.393 61.2-130.7 -56.8 128.5 20.7 -38.7 -17.0 70 88 A K E -F 95 0C 135 25,-0.2 2,-0.8 -2,-0.1 25,-0.3 -0.741 14.7-157.2 -86.7 122.1 17.6 -37.8 -19.1 71 89 A L E -F 94 0C 10 23,-3.0 23,-1.7 -2,-0.5 2,-0.2 -0.881 15.3-152.6-100.2 106.3 14.4 -37.4 -17.1 72 90 A S E +F 93 0C 79 -2,-0.8 2,-0.3 21,-0.2 21,-0.3 -0.497 23.2 159.2 -82.2 150.8 11.5 -37.9 -19.5 73 91 A Y - 0 0 23 19,-1.9 -2,-0.0 -2,-0.2 41,-0.0 -0.980 23.8-147.0-160.0 168.0 8.1 -36.3 -18.9 74 92 A G > - 0 0 30 -2,-0.3 3,-2.2 4,-0.0 4,-0.4 -0.565 53.5 -63.4-127.2-167.2 4.9 -35.3 -20.6 75 93 A P G > S+ 0 0 98 0, 0.0 3,-1.4 0, 0.0 14,-0.0 0.757 121.3 69.3 -55.9 -31.4 2.3 -32.5 -20.2 76 94 A D G 3 S+ 0 0 163 1,-0.3 -3,-0.0 3,-0.0 0, 0.0 0.688 90.4 63.4 -63.6 -16.6 1.3 -33.6 -16.7 77 95 A M G < S+ 0 0 23 -3,-2.2 2,-0.3 8,-0.1 -1,-0.3 0.745 81.1 98.2 -79.8 -23.3 4.7 -32.5 -15.4 78 96 A I < + 0 0 47 -3,-1.4 2,-0.2 -4,-0.4 3,-0.0 -0.510 48.7 165.0 -71.6 124.0 4.0 -28.9 -16.3 79 97 A V - 0 0 39 -2,-0.3 31,-0.3 1,-0.1 30,-0.1 -0.751 50.3 -51.1-127.3 177.7 2.7 -26.7 -13.4 80 98 A E S S+ 0 0 166 -2,-0.2 29,-0.2 1,-0.2 -1,-0.1 -0.257 123.0 13.4 -55.8 133.8 2.4 -23.0 -12.8 81 99 A W S S+ 0 0 150 1,-0.1 28,-2.8 28,-0.1 29,-0.3 0.999 75.3 143.8 59.3 74.8 5.7 -21.2 -13.7 82 100 A S > + 0 0 10 26,-0.2 4,-2.5 27,-0.2 5,-0.3 -0.506 10.6 159.6-132.8 61.8 7.6 -23.9 -15.5 83 101 A P H > S+ 0 0 23 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.888 77.2 34.5 -60.0 -44.4 9.4 -21.8 -18.2 84 102 A A H > S+ 0 0 8 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.905 115.1 55.7 -75.9 -43.3 12.2 -24.2 -19.0 85 103 A T H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.907 109.2 48.6 -56.8 -39.4 10.2 -27.4 -18.5 86 104 A E H >< S+ 0 0 106 -4,-2.5 3,-0.6 1,-0.2 4,-0.5 0.909 110.0 51.7 -67.1 -39.9 7.7 -26.0 -21.1 87 105 A R H 3< S+ 0 0 184 -4,-1.3 3,-0.3 -5,-0.3 4,-0.3 0.881 115.4 41.2 -63.1 -38.4 10.5 -25.2 -23.5 88 106 A F H 3X>S+ 0 0 73 -4,-2.4 4,-1.1 1,-0.2 5,-0.8 0.503 88.6 95.6 -88.1 -5.0 11.9 -28.7 -23.3 89 107 A L T X<5S+ 0 0 35 -4,-0.8 3,-0.9 -3,-0.6 -1,-0.2 0.895 80.9 52.4 -56.2 -46.7 8.6 -30.5 -23.3 90 108 A A T 345S+ 0 0 105 -4,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.877 105.6 55.3 -59.1 -36.6 8.6 -31.3 -27.1 91 109 A S T 345S- 0 0 68 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.2 0.756 110.9-129.4 -69.6 -23.9 12.0 -32.8 -26.8 92 110 A G T <<5 + 0 0 22 -4,-1.1 -19,-1.9 -3,-0.9 2,-0.3 0.335 68.0 36.2 98.9 -4.0 10.6 -35.1 -24.2 93 111 A H E < -F 72 0C 46 -5,-0.8 2,-0.3 -21,-0.3 -21,-0.2 -0.992 53.6-144.3-165.0 163.3 13.1 -34.7 -21.3 94 112 A M E -F 71 0C 1 -23,-1.7 -23,-3.0 -2,-0.3 2,-0.1 -0.977 33.3-117.9-129.7 147.3 15.5 -32.5 -19.3 95 113 A T E > -F 70 0C 25 -2,-0.3 4,-2.8 -25,-0.3 5,-0.2 -0.370 30.4-106.6 -74.2 164.6 18.7 -33.9 -17.9 96 114 A V H > S+ 0 0 1 -27,-1.8 4,-2.5 -30,-0.3 5,-0.2 0.929 123.4 47.4 -52.2 -47.2 19.3 -33.9 -14.2 97 115 A L H > S+ 0 0 64 -30,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.888 111.4 49.2 -66.3 -41.1 21.7 -31.0 -14.6 98 116 A E H > S+ 0 0 69 -31,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.923 113.5 47.3 -61.4 -44.9 19.3 -29.0 -16.8 99 117 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.913 112.5 48.8 -64.6 -41.6 16.5 -29.5 -14.3 100 118 A A H X S+ 0 0 1 -4,-2.5 4,-2.3 -5,-0.2 5,-0.2 0.919 111.9 48.8 -67.0 -41.7 18.6 -28.6 -11.3 101 119 A Q H X S+ 0 0 77 -4,-2.5 4,-3.0 1,-0.2 5,-0.4 0.903 113.1 47.4 -64.1 -38.4 19.9 -25.4 -13.1 102 120 A A H X>S+ 0 0 8 -4,-2.2 6,-1.9 2,-0.2 4,-1.7 0.891 111.0 51.5 -70.0 -39.3 16.3 -24.4 -14.0 103 121 A A H <5S+ 0 0 2 -4,-2.5 4,-0.4 4,-0.3 -2,-0.2 0.917 118.9 36.4 -62.5 -42.3 15.0 -25.1 -10.5 104 122 A V H <5S+ 0 0 0 -4,-2.3 108,-0.2 -5,-0.2 -2,-0.2 0.930 126.8 32.4 -77.4 -46.4 17.8 -22.9 -9.0 105 123 A Q H <5S+ 0 0 23 -4,-3.0 87,-2.4 -5,-0.2 88,-0.3 0.762 135.0 23.0 -90.9 -26.1 18.1 -20.1 -11.5 106 124 A L T <5S- 0 0 28 -4,-1.7 -3,-0.2 -5,-0.4 -1,-0.2 0.432 94.4-127.7-112.0 -5.7 14.6 -19.8 -12.9 107 125 A S < - 0 0 12 -5,-0.5 -4,-0.3 -4,-0.4 2,-0.3 0.848 39.2-173.0 53.8 36.8 12.7 -21.3 -9.9 108 126 A D > - 0 0 0 -6,-1.9 4,-1.3 1,-0.2 -26,-0.2 -0.434 14.8-161.6 -64.4 122.0 11.1 -23.6 -12.5 109 127 A N H > S+ 0 0 21 -28,-2.8 4,-2.4 -2,-0.3 34,-0.2 0.863 86.6 53.7 -79.7 -37.0 8.4 -25.6 -10.6 110 128 A G H > S+ 0 0 0 -29,-0.3 4,-2.2 -31,-0.3 -1,-0.2 0.902 110.0 49.2 -58.2 -43.0 8.0 -28.3 -13.2 111 129 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.852 108.4 54.3 -67.4 -36.9 11.7 -28.9 -13.1 112 130 A T H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 -2,-0.2 0.932 110.5 44.7 -60.1 -49.0 11.6 -29.0 -9.3 113 131 A N H X S+ 0 0 9 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.873 110.2 56.3 -64.0 -35.7 8.8 -31.7 -9.4 114 132 A L H X S+ 0 0 1 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.925 111.8 42.5 -60.9 -44.8 10.8 -33.6 -12.0 115 133 A L H X S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 6,-0.2 0.904 110.4 55.5 -67.6 -44.5 13.8 -33.7 -9.7 116 134 A L H X>S+ 0 0 4 -4,-2.7 5,-3.1 1,-0.2 4,-1.3 0.933 107.9 49.7 -55.3 -45.9 11.8 -34.6 -6.7 117 135 A R H <5S+ 0 0 161 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.915 112.4 48.6 -58.0 -42.6 10.4 -37.6 -8.5 118 136 A E H <5S+ 0 0 56 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.897 114.4 42.6 -67.1 -40.9 13.9 -38.7 -9.5 119 137 A I H <5S- 0 0 3 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.539 126.2 -86.2 -92.0 -3.4 15.5 -38.4 -6.1 120 138 A G T X5 - 0 0 52 -4,-1.3 4,-0.8 -3,-0.3 3,-0.3 0.581 61.8-100.7 114.0 12.5 12.7 -39.9 -4.0 121 139 A G H >>< - 0 0 14 -5,-3.1 4,-1.9 -6,-0.2 3,-0.6 -0.077 68.8 -31.9 78.4-173.2 10.2 -37.1 -3.2 122 140 A P H 3> S+ 0 0 33 0, 0.0 4,-2.7 0, 0.0 17,-0.4 0.831 133.4 60.2 -53.6 -36.3 9.6 -35.0 -0.0 123 141 A A H 3> S+ 0 0 57 -3,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.927 106.9 45.3 -57.3 -45.9 10.7 -37.9 2.2 124 142 A A H S+ 0 0 0 -4,-2.0 5,-2.6 1,-0.2 3,-0.3 0.942 112.1 47.8 -51.1 -48.7 18.2 -32.2 5.7 130 148 A R H ><5S+ 0 0 101 -4,-2.3 3,-1.7 1,-0.2 -1,-0.2 0.913 107.3 56.5 -61.4 -41.6 18.5 -34.6 8.6 131 149 A K H 3<5S+ 0 0 150 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.851 106.2 49.3 -60.0 -37.4 21.7 -36.0 7.2 132 150 A I T 3<5S- 0 0 19 -4,-1.9 -1,-0.3 -3,-0.3 -2,-0.2 0.170 127.9 -94.8 -92.6 19.4 23.5 -32.6 7.1 133 151 A G T < 5S+ 0 0 63 -3,-1.7 2,-0.7 1,-0.2 -3,-0.2 0.605 83.2 131.3 87.0 13.8 22.5 -31.9 10.7 134 152 A D < + 0 0 7 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.1 -0.887 23.4 172.2-102.2 109.1 19.3 -29.9 10.2 135 153 A S S S+ 0 0 95 -2,-0.7 -1,-0.1 1,-0.1 -5,-0.1 0.357 73.0 52.6 -95.0 4.9 16.6 -31.3 12.4 136 154 A V S S+ 0 0 33 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.839 81.0 84.7-111.1 -52.3 14.1 -28.5 11.7 137 155 A S + 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.273 55.3 177.9 -61.4 141.1 13.6 -28.1 7.9 138 156 A R - 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0 0 10 -2,-0.2 4,-2.7 -118,-0.2 5,-0.3 -0.952 28.2-114.7-121.2 155.5 13.4 -21.6 10.7 160 178 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.924 116.3 46.5 -54.5 -43.5 15.8 -18.8 9.7 161 179 A I H > S+ 0 0 20 -123,-2.7 4,-2.1 1,-0.2 5,-0.2 0.901 112.3 49.5 -68.2 -39.6 18.6 -20.2 11.9 162 180 A A H > S+ 0 0 13 -124,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.934 115.0 44.2 -61.4 -46.0 18.1 -23.8 10.7 163 181 A M H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.903 111.1 52.8 -68.0 -41.9 18.2 -22.8 7.1 164 182 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.920 111.0 47.7 -60.1 -41.1 21.2 -20.4 7.5 165 183 A R H X S+ 0 0 106 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.870 109.8 53.4 -69.0 -32.9 23.2 -23.2 9.1 166 184 A T H X S+ 0 0 4 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.929 108.3 49.7 -64.2 -43.0 22.1 -25.5 6.3 167 185 A V H X S+ 0 0 1 -4,-2.7 4,-2.5 1,-0.2 5,-0.3 0.947 111.7 48.8 -59.7 -47.3 23.4 -23.1 3.7 168 186 A A H X>S+ 0 0 3 -4,-2.4 4,-3.1 1,-0.2 5,-1.4 0.907 110.7 50.4 -59.0 -42.1 26.7 -22.8 5.6 169 187 A K H X5S+ 0 0 83 -4,-2.4 6,-1.5 3,-0.2 4,-0.5 0.922 113.8 45.2 -62.9 -44.0 27.0 -26.6 5.8 170 188 A V H <5S+ 0 0 2 -4,-2.5 6,-0.4 1,-0.2 -2,-0.2 0.884 126.0 28.6 -67.4 -39.4 26.4 -26.9 2.1 171 189 A L H <5S+ 0 0 13 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.795 139.6 13.3 -95.1 -33.0 28.7 -24.1 1.0 172 190 A Y H <5S+ 0 0 56 -4,-3.1 -3,-0.2 -5,-0.3 -2,-0.1 0.579 113.0 69.2-120.1 -18.3 31.4 -24.0 3.7 173 191 A G S < - 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