==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-JUN-10 3NI9 . COMPND 2 MOLECULE: BETA-LACTAMASE GES-2; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR H.FRASE,C.A.SMITH,M.TOTH,S.B.VAKULENKO . 536 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20834.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 71.8 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 . 84 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 19 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 196 36.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 0 2 0 0 0 2 4 3 2 1 1 1 0 0 0 1 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 2 2 2 0 0 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 2 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 96 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -81.9 14.5 20.8 -6.5 2 20 A E H > + 0 0 54 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.908 360.0 57.2 -54.3 -44.0 16.2 17.5 -7.3 3 21 A K H > S+ 0 0 111 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.864 102.0 49.0 -55.8 -46.1 12.5 16.9 -8.2 4 22 A L H > S+ 0 0 117 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.847 112.6 48.5 -71.1 -36.5 12.1 19.8 -10.6 5 23 A T H X S+ 0 0 70 -4,-1.5 4,-3.8 2,-0.2 5,-0.4 0.964 109.1 52.8 -61.0 -57.3 15.3 18.8 -12.5 6 24 A F H X S+ 0 0 7 -4,-2.8 4,-2.2 1,-0.2 5,-0.2 0.946 115.9 41.5 -40.0 -57.0 14.1 15.1 -12.6 7 25 A K H X S+ 0 0 93 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.942 114.9 49.8 -62.3 -50.9 10.9 16.4 -14.1 8 26 A T H X S+ 0 0 78 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.919 111.6 49.0 -50.9 -50.8 12.5 19.0 -16.4 9 27 A D H X S+ 0 0 57 -4,-3.8 4,-2.0 1,-0.2 -1,-0.2 0.866 112.5 47.0 -64.3 -38.1 15.0 16.4 -17.8 10 28 A L H X S+ 0 0 0 -4,-2.2 4,-3.2 -5,-0.4 -1,-0.2 0.912 110.0 53.6 -66.8 -41.0 12.2 13.8 -18.5 11 29 A E H X S+ 0 0 79 -4,-2.8 4,-2.6 -5,-0.2 -2,-0.2 0.872 107.8 51.4 -65.8 -31.2 10.1 16.5 -20.1 12 30 A K H X S+ 0 0 96 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.936 110.5 47.1 -68.8 -48.1 13.0 17.3 -22.4 13 31 A L H X S+ 0 0 22 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.978 112.5 51.2 -51.6 -55.1 13.5 13.7 -23.4 14 32 A E H X>S+ 0 0 17 -4,-3.2 5,-2.4 1,-0.2 4,-0.7 0.909 115.2 42.8 -49.7 -49.2 9.7 13.5 -24.0 15 33 A R H ><5S+ 0 0 174 -4,-2.6 3,-0.9 3,-0.2 -1,-0.2 0.963 117.7 41.9 -61.8 -57.5 9.8 16.6 -26.2 16 34 A E H 3<5S+ 0 0 103 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.758 122.2 39.9 -70.7 -24.3 12.9 15.8 -28.2 17 35 A K H 3<5S- 0 0 58 -4,-2.7 -1,-0.3 -5,-0.3 226,-0.2 0.443 104.3-124.1-101.5 -2.3 12.1 12.1 -28.7 18 36 A A T <<5 + 0 0 51 -3,-0.9 225,-0.4 -4,-0.7 2,-0.3 0.950 68.9 131.2 55.8 51.1 8.4 12.6 -29.3 19 37 A A < - 0 0 8 -5,-2.4 2,-0.5 -6,-0.3 222,-0.2 -0.873 58.7-131.0-132.2 158.1 7.7 10.2 -26.4 20 38 A Q E -A 240 0A 79 220,-1.9 220,-2.0 -2,-0.3 2,-0.5 -0.954 24.8-159.7-106.8 133.8 5.7 9.8 -23.2 21 39 A I E -A 239 0A 0 -2,-0.5 2,-0.5 218,-0.2 218,-0.2 -0.944 8.4-172.1-121.0 122.1 7.6 8.7 -20.1 22 40 A G E +A 238 0A 0 216,-3.0 216,-2.7 -2,-0.5 2,-0.4 -0.934 16.0 167.3-113.3 121.3 6.0 7.1 -17.0 23 41 A V E +AB 237 36A 0 13,-2.1 13,-2.4 -2,-0.5 2,-0.3 -0.980 15.3 176.6-136.0 140.1 8.2 6.6 -14.0 24 42 A A E -AB 236 35A 1 212,-1.9 212,-2.3 -2,-0.4 2,-0.4 -0.981 4.0-174.6-139.7 134.6 7.8 5.7 -10.4 25 43 A I E +AB 235 34A 0 9,-2.8 8,-3.1 -2,-0.3 9,-1.5 -0.997 14.8 173.4-123.7 129.0 10.4 5.1 -7.8 26 44 A V E -AB 234 32A 0 208,-2.9 208,-2.7 -2,-0.4 6,-0.2 -0.898 29.5-115.2-129.7 162.0 9.4 4.0 -4.3 27 45 A D > - 0 0 33 4,-2.3 3,-2.0 -2,-0.3 206,-0.2 -0.265 51.7 -84.8 -82.6 177.2 11.1 2.8 -1.1 28 46 A P T 3 S+ 0 0 25 0, 0.0 144,-0.2 0, 0.0 205,-0.1 0.749 130.9 52.1 -59.7 -22.1 10.7 -0.7 0.2 29 47 A Q T 3 S- 0 0 143 2,-0.1 136,-0.0 144,-0.0 140,-0.0 0.493 122.7-103.7 -90.3 -5.8 7.4 0.3 2.0 30 48 A G < + 0 0 7 -3,-2.0 2,-0.2 1,-0.3 135,-0.1 0.469 68.2 152.6 97.8 3.2 6.0 1.8 -1.2 31 49 A E - 0 0 114 1,-0.1 -4,-2.3 134,-0.0 -1,-0.3 -0.499 51.6-106.9 -68.5 134.1 6.6 5.4 -0.3 32 50 A I E +B 26 0A 86 -6,-0.2 -6,-0.2 -2,-0.2 3,-0.1 -0.379 40.2 170.7 -67.0 134.5 7.0 7.6 -3.3 33 51 A V E - 0 0 35 -8,-3.1 2,-0.3 1,-0.4 -7,-0.2 0.690 70.0 -23.4-110.2 -40.4 10.5 8.9 -4.1 34 52 A A E +B 25 0A 11 -9,-1.5 -9,-2.8 -28,-0.0 -1,-0.4 -0.927 63.1 177.4-172.3 148.1 9.9 10.3 -7.5 35 53 A G E -B 24 0A 20 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.989 17.5-161.0-155.1 160.6 7.5 10.0 -10.4 36 54 A H E S-B 23 0A 10 -13,-2.4 -13,-2.1 -2,-0.3 4,-0.1 -0.935 89.3 -16.7-146.6 120.9 6.5 11.2 -13.8 37 55 A R S > S+ 0 0 89 -2,-0.3 3,-1.9 -15,-0.2 124,-0.1 0.922 85.6 168.5 47.3 44.5 3.0 10.6 -15.2 38 56 A M T 3 + 0 0 55 1,-0.3 123,-2.6 122,-0.1 124,-0.4 0.763 68.5 40.7 -70.4 -20.9 3.0 8.0 -12.5 39 57 A A T 3 S+ 0 0 68 121,-0.2 2,-0.4 120,-0.2 -1,-0.3 0.185 84.2 115.9-111.0 19.5 -0.7 7.3 -12.8 40 58 A Q S < S- 0 0 58 -3,-1.9 2,-0.3 -4,-0.1 121,-0.1 -0.705 73.0-114.5 -77.2 137.8 -1.0 7.3 -16.6 41 59 A R + 0 0 129 -2,-0.4 2,-0.3 118,-0.1 118,-0.2 -0.556 39.0 179.0 -74.5 132.7 -2.0 3.9 -17.8 42 60 A F E -E 158 0B 8 116,-2.7 116,-2.0 -2,-0.3 198,-0.0 -0.994 37.1 -98.7-132.3 144.5 0.7 2.1 -19.9 43 61 A A E -E 157 0B 8 -2,-0.3 114,-0.3 114,-0.2 113,-0.1 -0.376 28.4-145.5 -56.8 133.9 0.6 -1.4 -21.6 44 62 A M > + 0 0 0 112,-2.6 3,-1.6 94,-0.2 -1,-0.1 0.871 29.3 173.7 -67.3 -40.5 2.5 -3.8 -19.4 45 63 A a G > S- 0 0 0 111,-0.5 3,-1.6 101,-0.4 4,-0.2 -0.269 71.0 -20.5 52.8-146.0 3.9 -5.9 -22.2 46 64 A S G > S+ 0 0 7 1,-0.3 3,-2.0 168,-0.2 4,-0.4 0.584 118.5 89.8 -70.8 -8.4 6.3 -8.5 -20.8 47 65 A T G X S+ 0 0 0 -3,-1.6 3,-1.3 1,-0.3 -1,-0.3 0.826 77.8 68.1 -55.1 -27.5 6.9 -6.6 -17.6 48 66 A F G <> S+ 0 0 0 -3,-1.6 4,-2.5 1,-0.2 -1,-0.3 0.752 79.2 78.0 -63.1 -20.9 3.9 -8.7 -16.3 49 67 A K H <> S+ 0 0 0 -3,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.803 88.2 58.4 -63.6 -25.6 6.0 -11.8 -16.4 50 68 A F H <> S+ 0 0 0 -3,-1.3 4,-2.2 -4,-0.4 -1,-0.2 0.965 108.6 42.0 -67.3 -53.9 7.7 -10.7 -13.2 51 69 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.850 111.2 58.7 -58.7 -34.1 4.4 -10.6 -11.2 52 70 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.931 106.4 47.7 -58.0 -45.9 3.5 -13.8 -13.0 53 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.901 110.1 52.0 -62.0 -40.0 6.6 -15.4 -11.4 54 72 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.899 108.1 51.7 -62.9 -40.3 5.7 -13.9 -8.0 55 73 A L H X S+ 0 0 6 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.902 108.8 51.3 -59.8 -45.7 2.2 -15.5 -8.3 56 74 A V H X S+ 0 0 2 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.956 110.6 47.7 -57.4 -50.1 3.8 -18.8 -9.1 57 75 A F H X S+ 0 0 9 -4,-2.4 4,-3.5 1,-0.2 -2,-0.2 0.888 107.6 56.3 -59.8 -38.4 6.1 -18.5 -6.0 58 76 A E H X S+ 0 0 35 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.902 108.8 47.1 -61.4 -39.4 3.1 -17.6 -3.8 59 77 A R H X>S+ 0 0 68 -4,-2.0 5,-2.3 2,-0.2 6,-1.3 0.854 113.5 47.6 -71.3 -33.4 1.4 -20.8 -4.9 60 78 A I H ><5S+ 0 0 45 -4,-2.1 3,-0.8 4,-0.2 -2,-0.2 0.905 110.5 53.8 -67.6 -40.5 4.6 -22.8 -4.2 61 79 A D H 3<5S+ 0 0 50 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.908 111.7 43.8 -58.4 -41.8 4.9 -21.0 -0.9 62 80 A S H 3<5S- 0 0 72 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.443 114.8-112.4 -90.3 -4.4 1.4 -22.0 0.2 63 81 A G T <<5S+ 0 0 62 -3,-0.8 -3,-0.2 -4,-0.5 -2,-0.1 0.658 88.1 111.2 84.9 18.0 1.6 -25.6 -1.0 64 82 A T S - 0 0 133 -2,-0.3 3,-1.8 1,-0.1 30,-0.4 -0.978 9.3-142.9-123.8 127.0 5.0 -27.5 -6.9 67 85 A G T 3 S+ 0 0 10 -2,-0.5 30,-2.5 1,-0.3 31,-0.4 0.809 102.1 42.6 -51.4 -38.3 8.2 -26.0 -8.5 68 86 A D T 3 S+ 0 0 90 28,-0.2 -1,-0.3 27,-0.2 2,-0.0 0.382 79.4 130.5 -96.3 4.7 9.3 -29.3 -10.1 69 87 A R < - 0 0 69 -3,-1.8 27,-1.3 1,-0.1 2,-0.5 -0.363 61.5-121.8 -56.1 132.4 5.8 -30.3 -11.4 70 88 A K E -F 95 0C 107 25,-0.2 2,-0.8 26,-0.1 25,-0.2 -0.674 20.3-156.8 -85.0 124.5 6.2 -31.2 -15.1 71 89 A L E -F 94 0C 1 23,-2.4 23,-1.4 -2,-0.5 2,-0.2 -0.859 11.7-152.4-103.2 109.9 4.1 -29.3 -17.5 72 90 A S E +F 93 0C 79 -2,-0.8 2,-0.3 21,-0.2 21,-0.2 -0.501 24.2 156.2 -81.3 147.6 3.5 -31.1 -20.8 73 91 A Y - 0 0 19 19,-1.6 41,-0.0 -2,-0.2 -2,-0.0 -0.969 25.9-143.6-156.1 167.1 2.9 -29.4 -24.0 74 92 A G > - 0 0 20 -2,-0.3 3,-2.1 4,-0.0 4,-0.3 -0.600 52.7 -69.9-122.0-168.2 3.1 -29.8 -27.8 75 93 A P G > S+ 0 0 99 0, 0.0 3,-1.1 0, 0.0 14,-0.0 0.638 118.8 77.4 -60.5 -16.6 4.0 -27.4 -30.7 76 94 A D G 3 S+ 0 0 121 1,-0.2 -3,-0.0 3,-0.0 0, 0.0 0.732 88.9 58.0 -65.6 -22.2 0.6 -25.6 -30.2 77 95 A M G < S+ 0 0 31 -3,-2.1 2,-0.4 8,-0.1 -1,-0.2 0.631 81.3 104.1 -85.5 -11.7 2.2 -23.8 -27.2 78 96 A I < + 0 0 44 -3,-1.1 2,-0.2 -4,-0.3 3,-0.1 -0.536 46.5 169.0 -70.2 122.6 5.1 -22.3 -29.2 79 97 A V - 0 0 34 -2,-0.4 31,-0.2 1,-0.1 3,-0.1 -0.665 48.5 -54.7-119.5-175.9 4.6 -18.6 -29.9 80 98 A E S S+ 0 0 145 -2,-0.2 29,-0.3 1,-0.2 -1,-0.1 -0.353 122.9 12.5 -58.6 139.8 6.8 -15.9 -31.3 81 99 A W S S+ 0 0 152 1,-0.1 28,-2.6 28,-0.1 29,-0.3 0.981 74.9 144.6 49.1 82.3 10.0 -15.7 -29.2 82 100 A S > + 0 0 0 26,-0.2 4,-2.8 27,-0.2 5,-0.3 -0.494 12.2 161.1-137.8 58.4 9.8 -18.9 -27.2 83 101 A P H > S+ 0 0 8 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.866 76.7 34.6 -60.0 -45.2 13.6 -19.7 -27.0 84 102 A A H > S+ 0 0 8 2,-0.2 4,-2.6 1,-0.1 5,-0.2 0.872 116.0 55.4 -76.2 -38.6 13.5 -22.1 -24.0 85 103 A T H > S+ 0 0 0 1,-0.2 4,-0.7 2,-0.2 -1,-0.1 0.916 108.6 49.3 -59.8 -44.2 10.1 -23.5 -24.8 86 104 A E H < S+ 0 0 89 -4,-2.8 4,-0.5 2,-0.2 3,-0.5 0.891 110.0 51.4 -59.4 -45.3 11.3 -24.5 -28.3 87 105 A R H < S+ 0 0 30 -4,-1.3 3,-0.4 -5,-0.3 4,-0.3 0.908 115.4 40.7 -59.6 -42.7 14.4 -26.1 -26.8 88 106 A F H X>S+ 0 0 11 -4,-2.6 4,-1.8 1,-0.2 5,-0.6 0.545 89.7 97.9 -84.5 -4.1 12.4 -28.2 -24.4 89 107 A L T <5S+ 0 0 25 -4,-0.7 3,-0.3 -3,-0.5 -1,-0.2 0.892 82.6 47.1 -50.5 -50.6 9.7 -28.9 -27.0 90 108 A A T 45S+ 0 0 37 -4,-0.5 -1,-0.2 -3,-0.4 386,-0.1 0.859 106.8 57.1 -62.2 -36.3 11.1 -32.4 -27.9 91 109 A S T 45S- 0 0 30 -3,-0.4 -1,-0.2 -4,-0.3 -2,-0.2 0.857 107.6-132.3 -67.6 -32.2 11.4 -33.4 -24.3 92 110 A G T <5 + 0 0 23 -4,-1.8 -19,-1.6 -3,-0.3 2,-0.3 0.376 67.7 45.0 102.8 -4.7 7.8 -32.7 -24.0 93 111 A H E < -F 72 0C 25 -5,-0.6 2,-0.3 -21,-0.2 -21,-0.2 -0.983 51.4-154.6-155.2 167.5 7.7 -30.6 -20.8 94 112 A M E -F 71 0C 1 -23,-1.4 -23,-2.4 -2,-0.3 -9,-0.0 -0.964 34.7-116.5-135.8 146.3 9.2 -27.8 -18.8 95 113 A T E > -F 70 0C 17 -2,-0.3 4,-2.4 -25,-0.2 -25,-0.2 -0.292 29.9-103.9 -75.1 170.1 8.8 -27.7 -15.0 96 114 A V H > S+ 0 0 3 -27,-1.3 4,-1.8 -30,-0.4 -28,-0.2 0.922 124.7 43.4 -56.4 -45.6 6.9 -24.9 -13.2 97 115 A L H > S+ 0 0 63 -30,-2.5 4,-2.3 2,-0.2 5,-0.3 0.896 110.4 54.8 -69.6 -42.7 10.3 -23.4 -12.2 98 116 A E H > S+ 0 0 40 -31,-0.4 4,-2.2 1,-0.2 5,-0.2 0.952 112.3 44.4 -53.5 -48.1 11.9 -23.8 -15.6 99 117 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.858 112.4 50.5 -67.5 -39.7 9.0 -21.9 -17.3 100 118 A A H X S+ 0 0 1 -4,-1.8 4,-1.9 -5,-0.2 -1,-0.2 0.868 112.2 47.7 -64.8 -38.0 8.9 -19.1 -14.7 101 119 A Q H X S+ 0 0 49 -4,-2.3 4,-3.3 2,-0.2 5,-0.4 0.885 112.5 47.8 -75.6 -37.7 12.6 -18.5 -15.0 102 120 A A H X>S+ 0 0 9 -4,-2.2 4,-2.0 -5,-0.3 6,-1.9 0.900 110.9 52.1 -68.4 -39.9 12.5 -18.5 -18.8 103 121 A A H X5S+ 0 0 1 -4,-2.3 4,-0.6 4,-0.3 -2,-0.2 0.931 118.6 37.7 -58.1 -41.9 9.5 -16.1 -18.7 104 122 A V H <5S+ 0 0 0 -4,-1.9 108,-0.2 2,-0.1 -2,-0.2 0.941 126.0 32.2 -77.9 -46.9 11.5 -13.8 -16.4 105 123 A Q H <5S+ 0 0 17 -4,-3.3 87,-2.2 1,-0.2 88,-0.3 0.710 135.7 22.6 -91.8 -21.0 15.0 -14.0 -17.7 106 124 A L H <5S- 0 0 16 -4,-2.0 -3,-0.2 -5,-0.4 -1,-0.2 0.456 94.9-124.2-117.7 -10.4 14.3 -14.5 -21.4 107 125 A S << - 0 0 16 -5,-0.7 2,-0.3 -4,-0.6 -4,-0.3 0.810 40.3-171.9 65.1 29.8 10.8 -13.1 -21.7 108 126 A D > - 0 0 0 -6,-1.9 4,-1.3 1,-0.2 -26,-0.2 -0.387 12.6-163.1 -60.6 116.4 9.9 -16.5 -23.2 109 127 A N H > S+ 0 0 20 -28,-2.6 4,-2.5 -29,-0.3 34,-0.2 0.885 85.6 50.2 -73.5 -40.9 6.3 -16.2 -24.5 110 128 A G H > S+ 0 0 0 -29,-0.3 4,-2.2 -31,-0.2 -1,-0.2 0.900 110.0 51.8 -63.2 -39.2 5.4 -19.8 -24.8 111 129 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.868 108.9 52.2 -65.7 -34.8 6.6 -20.4 -21.2 112 130 A T H X S+ 0 0 0 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.934 110.7 45.8 -63.8 -49.1 4.4 -17.6 -20.1 113 131 A N H X S+ 0 0 13 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.822 109.4 55.9 -63.0 -32.2 1.3 -19.1 -21.8 114 132 A L H X S+ 0 0 0 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.947 110.4 45.1 -65.9 -45.0 2.2 -22.5 -20.3 115 133 A L H X S+ 0 0 3 -4,-2.1 4,-2.0 1,-0.2 3,-0.3 0.898 111.4 52.8 -61.6 -42.8 2.2 -20.9 -16.8 116 134 A L H X>S+ 0 0 6 -4,-2.4 5,-2.6 1,-0.2 4,-0.9 0.846 104.2 56.6 -64.0 -33.2 -1.1 -19.1 -17.6 117 135 A R H <5S+ 0 0 106 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.868 112.2 43.3 -64.8 -34.5 -2.7 -22.3 -18.7 118 136 A E H <5S+ 0 0 50 -4,-1.2 -2,-0.2 -3,-0.3 -1,-0.2 0.813 113.3 47.3 -80.1 -34.8 -1.9 -23.8 -15.2 119 137 A I H <5S- 0 0 10 -4,-2.0 -1,-0.2 1,-0.0 -2,-0.2 0.509 122.3 -88.4 -94.3 -4.8 -2.8 -20.9 -13.0 120 138 A G T X5 - 0 0 53 -4,-0.9 4,-0.8 -5,-0.2 3,-0.3 0.616 63.4 -98.0 108.6 17.8 -6.2 -20.0 -14.4 121 139 A G H >> S+ 0 0 33 0, 0.0 4,-3.0 0, 0.0 17,-0.4 0.868 132.8 61.1 -56.5 -38.0 -5.4 -13.7 -17.2 123 141 A A H 3> S+ 0 0 66 -3,-0.3 4,-2.1 1,-0.2 -2,-0.2 0.921 106.8 45.9 -56.1 -42.9 -8.3 -13.6 -14.6 124 142 A A H S+ 0 0 0 -4,-1.8 5,-2.8 1,-0.2 3,-0.3 0.945 110.6 48.6 -51.4 -49.1 -2.4 -8.3 -8.3 130 148 A R H ><5S+ 0 0 102 -4,-2.2 3,-1.1 1,-0.2 -1,-0.2 0.853 107.5 56.4 -57.8 -35.5 -5.5 -7.6 -6.2 131 149 A K H 3<5S+ 0 0 134 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.848 107.1 47.7 -69.6 -33.2 -4.2 -10.1 -3.6 132 150 A I T 3<5S- 0 0 22 -4,-2.0 -1,-0.3 -3,-0.3 -2,-0.2 0.283 127.0 -96.3 -93.5 14.2 -0.9 -8.1 -3.2 133 151 A G T < 5S+ 0 0 55 -3,-1.1 2,-0.6 1,-0.3 -3,-0.2 0.666 84.8 128.0 87.2 17.5 -2.7 -4.8 -2.9 134 152 A D < + 0 0 5 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.2 -0.929 23.9 169.5-102.6 113.5 -2.5 -3.6 -6.5 135 153 A S S S+ 0 0 93 -2,-0.6 -1,-0.1 -3,-0.1 -5,-0.1 0.320 70.4 55.7-105.8 11.0 -6.0 -2.7 -7.7 136 154 A V S S+ 0 0 56 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.826 79.3 86.5-108.9 -51.3 -4.8 -1.1 -10.9 137 155 A S - 0 0 0 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.257 57.8-174.7 -60.3 140.4 -2.7 -3.6 -12.9 138 156 A R - 0 0 82 19,-2.2 2,-0.6 16,-0.1 19,-0.2 -0.957 22.6-160.6-147.1 125.4 -4.8 -5.8 -15.1 139 157 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.4 -14,-0.1 -0.932 22.5 159.0-101.1 123.2 -4.1 -8.8 -17.4 140 158 A D + 0 0 60 -2,-0.6 2,-0.3 1,-0.1 -1,-0.1 0.596 60.8 27.4-115.9 -23.1 -6.9 -9.3 -19.9 141 159 A R - 0 0 40 -19,-0.1 2,-0.1 -20,-0.1 -1,-0.1 -0.828 68.4-122.9-136.5 172.6 -5.2 -11.4 -22.6 142 160 A K > - 0 0 117 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.382 57.1 -23.0-102.7-172.9 -2.4 -13.9 -23.2 143 161 A E T 4 S+ 0 0 2 1,-0.3 -1,-0.1 -34,-0.2 0, 0.0 -0.574 117.7 3.8 -79.2 144.5 0.6 -13.8 -25.5 144 162 A P T >4 S+ 0 0 38 0, 0.0 3,-2.4 0, 0.0 -1,-0.3 -0.997 124.9 54.7 -94.9 -5.9 1.1 -12.3 -28.0 145 163 A E G >4 S+ 0 0 86 1,-0.3 3,-2.1 2,-0.2 4,-0.2 0.712 92.0 74.3 -62.1 -24.6 -2.1 -10.2 -28.2 146 164 A M G 3< S+ 0 0 1 -4,-2.3 -101,-0.4 1,-0.3 3,-0.4 0.696 94.0 57.1 -62.0 -14.3 -1.6 -8.8 -24.7 147 165 A N G < + 0 0 21 -3,-2.4 69,-2.4 -5,-0.2 -1,-0.3 0.350 69.5 107.6 -95.3 3.7 1.1 -6.6 -26.4 148 166 A D < - 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0 0 6 -2,-0.3 4,-3.0 -118,-0.2 5,-0.4 -0.964 26.1-120.0-117.9 145.7 0.5 2.6 -13.9 160 178 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 -136,-0.2 0.905 116.5 50.1 -45.8 -42.5 4.2 3.2 -13.0 161 179 A I H > S+ 0 0 20 -123,-2.6 4,-2.3 2,-0.2 5,-0.2 0.947 111.3 44.3 -66.6 -49.8 3.0 3.8 -9.5 162 180 A A H > S+ 0 0 10 -124,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.935 118.0 45.5 -59.7 -42.7 0.9 0.7 -9.1 163 181 A M H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 -1,-0.2 0.879 110.5 53.0 -71.7 -36.3 3.6 -1.5 -10.7 164 182 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.4 -1,-0.2 0.926 112.6 45.4 -57.8 -48.2 6.4 0.1 -8.7 165 183 A R H X S+ 0 0 92 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.891 111.0 52.8 -66.5 -39.7 4.5 -0.6 -5.5 166 184 A T H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.942 109.6 49.0 -60.5 -48.1 3.8 -4.2 -6.7 167 185 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.3 0.938 111.4 49.8 -51.5 -50.9 7.5 -4.7 -7.3 168 186 A A H X>S+ 0 0 3 -4,-2.5 4,-3.0 1,-0.2 5,-1.2 0.869 108.4 54.8 -56.8 -37.6 8.2 -3.4 -3.8 169 187 A K H X5S+ 0 0 53 -4,-2.1 6,-1.4 3,-0.2 4,-0.9 0.941 112.1 41.0 -62.7 -49.5 5.6 -5.7 -2.4 170 188 A V H <5S+ 0 0 0 -4,-2.3 6,-0.3 1,-0.2 -1,-0.2 0.842 124.8 36.7 -70.3 -34.0 7.1 -8.8 -3.8 171 189 A L H <5S+ 0 0 11 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.851 140.5 3.0 -89.9 -33.6 10.7 -7.8 -3.1 172 190 A Y H <5S+ 0 0 52 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.509 114.8 74.3-128.4 -13.8 10.5 -6.0 0.3 173 191 A G S < - 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0 0 8 -2,-0.3 4,-2.8 -118,-0.2 5,-0.3 -0.942 28.5-116.5-118.5 152.9 39.4 -38.1 -28.1 429 178 B P H > S+ 0 0 0 0, 0.0 4,-3.3 0, 0.0 5,-0.2 0.910 116.4 47.8 -52.0 -46.4 35.8 -38.6 -29.4 430 179 B I H > S+ 0 0 25 -123,-1.9 4,-2.1 2,-0.2 5,-0.2 0.903 112.5 48.0 -64.8 -41.3 35.6 -42.1 -27.9 431 180 B A H > S+ 0 0 12 -124,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.947 117.3 41.9 -62.6 -48.4 37.0 -41.0 -24.5 432 181 B M H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.898 111.3 54.4 -70.6 -41.5 34.6 -38.1 -24.3 433 182 B A H X S+ 0 0 0 -4,-3.3 4,-2.7 -5,-0.3 -1,-0.2 0.923 111.8 46.4 -53.8 -43.9 31.6 -40.0 -25.6 434 183 B R H X S+ 0 0 105 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.841 109.1 54.2 -70.5 -31.6 32.2 -42.6 -22.9 435 184 B T H X S+ 0 0 3 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.858 109.3 49.1 -68.3 -36.9 32.6 -39.8 -20.3 436 185 B V H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.4 0.958 111.1 48.7 -66.6 -50.0 29.2 -38.4 -21.4 437 186 B A H X>S+ 0 0 2 -4,-2.7 4,-3.2 1,-0.2 5,-1.9 0.921 110.3 52.5 -54.1 -43.1 27.6 -41.9 -21.1 438 187 B K H <5S+ 0 0 70 -4,-2.4 6,-1.9 3,-0.2 7,-0.3 0.906 113.3 43.3 -61.1 -43.7 29.2 -42.4 -17.7 439 188 B V H <5S+ 0 0 0 -4,-1.9 6,-0.5 4,-0.2 -1,-0.2 0.867 126.2 29.9 -68.9 -41.8 27.8 -39.1 -16.4 440 189 B L H <5S+ 0 0 12 -4,-2.7 -2,-0.2 -5,-0.1 -3,-0.2 0.813 141.6 8.8 -90.6 -33.2 24.3 -39.4 -17.9 441 190 B Y T <5S+ 0 0 50 -4,-3.2 -3,-0.2 -5,-0.4 -2,-0.1 0.602 114.3 69.6-124.4 -20.8 23.7 -43.1 -17.9 442 191 B G S - 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