==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JUN-09 3I15 . COMPND 2 MOLECULE: BETA-LACTAMASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR J.M.GONZALEZ,A.BUSCHIAZZO,A.J.VILA . 214 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9516.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 145 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 19.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 13 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 0 1 0 2 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 PARALLEL BRIDGES PER LADDER . 1 0 3 0 1 3 0 0 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 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 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 6 A K 0 0 126 0, 0.0 2,-0.1 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0-171.8 26.4 0.1 6.9 2 7 A T + 0 0 72 12,-0.1 13,-2.8 13,-0.1 2,-0.4 -0.314 360.0 178.5 -61.5 118.0 24.0 1.7 4.4 3 8 A V E -A 14 0A 88 11,-0.2 2,-0.4 -2,-0.1 11,-0.2 -0.971 6.1-170.4-121.0 138.7 22.4 4.8 5.9 4 9 A I E -A 13 0A 48 9,-2.3 9,-2.6 -2,-0.4 2,-0.3 -0.996 1.0-168.5-138.0 121.4 19.9 6.9 3.9 5 10 A K E -A 12 0A 61 -2,-0.4 7,-0.2 7,-0.2 4,-0.1 -0.757 17.3-129.4-107.1 156.9 18.5 10.3 4.9 6 11 A N - 0 0 38 5,-2.0 2,-0.4 -2,-0.3 -1,-0.1 -0.283 54.8 -66.4 -82.3-175.8 15.7 12.3 3.4 7 12 A E S S+ 0 0 99 2,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.700 124.6 31.2 -74.5 127.1 16.1 16.0 2.5 8 13 A T S S- 0 0 71 -2,-0.4 3,-0.4 1,-0.1 -2,-0.1 -0.134 104.3-100.6 88.5 154.4 16.6 17.6 5.9 9 14 A G S S+ 0 0 72 1,-0.2 -1,-0.1 -2,-0.2 17,-0.1 0.174 95.2 112.5 -86.3 19.2 18.4 15.3 8.4 10 15 A T S S+ 0 0 34 1,-0.2 16,-1.9 -3,-0.1 2,-0.4 0.710 73.9 31.2 -73.7 -23.6 14.9 14.7 9.8 11 16 A I E + B 0 25A 0 -3,-0.4 -5,-2.0 14,-0.2 2,-0.4 -0.994 65.6 178.2-139.7 128.4 14.5 10.9 8.8 12 17 A S E -AB 5 24A 28 12,-2.7 12,-2.8 -2,-0.4 2,-0.4 -0.975 11.9-163.1-129.1 140.1 17.2 8.3 8.5 13 18 A I E -AB 4 23A 0 -9,-2.6 -9,-2.3 -2,-0.4 2,-0.4 -0.995 7.6-169.9-120.7 135.6 17.1 4.6 7.6 14 19 A S E -AB 3 22A 38 8,-2.5 8,-3.2 -2,-0.4 2,-0.4 -0.983 23.3-123.7-126.0 128.7 20.1 2.3 8.4 15 20 A Q E + B 0 21A 58 -13,-2.8 6,-0.3 -2,-0.4 3,-0.1 -0.576 27.3 175.0 -77.5 125.7 20.3 -1.3 7.1 16 21 A L E S- 0 0 64 4,-2.9 2,-0.3 1,-0.4 5,-0.2 0.788 72.6 -26.5 -90.3 -40.2 20.7 -4.1 9.7 17 22 A N E > S- B 0 20A 37 3,-2.2 3,-1.1 0, 0.0 -1,-0.4 -0.930 88.2 -59.7-159.1-173.4 20.4 -6.8 7.1 18 23 A K T 3 S+ 0 0 73 -2,-0.3 3,-0.0 1,-0.3 -3,-0.0 0.769 132.5 13.1 -41.5 -40.5 19.0 -7.7 3.7 19 24 A N T 3 S+ 0 0 60 1,-0.1 16,-2.9 15,-0.0 2,-0.5 0.330 112.4 78.8-127.3 7.9 15.4 -7.1 4.8 20 25 A V E < +BC 17 34A 0 -3,-1.1 -4,-2.9 14,-0.2 -3,-2.2 -0.984 49.3 172.6-129.7 121.4 15.5 -5.2 8.1 21 26 A W E -BC 15 33A 9 12,-2.7 12,-3.0 -2,-0.5 2,-0.5 -0.963 27.7-130.3-124.0 149.4 16.2 -1.5 8.6 22 27 A V E -BC 14 32A 5 -8,-3.2 -8,-2.5 -2,-0.4 2,-0.4 -0.831 20.7-154.8 -93.0 127.3 16.1 0.8 11.5 23 28 A H E -BC 13 31A 0 8,-2.0 8,-2.4 -2,-0.5 2,-0.4 -0.881 12.2-175.0 -98.4 136.9 14.2 4.0 11.0 24 29 A T E -BC 12 30A 38 -12,-2.8 -12,-2.7 -2,-0.4 2,-0.4 -0.993 1.7-174.9-133.3 129.9 15.1 7.1 13.1 25 30 A E E BC 11 29A 1 4,-2.1 4,-1.7 -2,-0.4 -14,-0.2 -0.959 360.0 360.0-125.0 143.6 13.3 10.5 13.2 26 31 A L 0 0 83 -16,-1.9 -1,-0.1 -2,-0.4 -15,-0.1 0.826 360.0 360.0 -92.4 360.0 14.1 13.8 14.9 27 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 28 40 A P 0 0 96 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 125.7 15.7 10.9 18.2 29 41 A S E -C 25 0A 0 -4,-1.7 -4,-2.1 169,-0.1 2,-0.3 -0.997 360.0-151.0-132.9 140.4 13.2 8.0 18.0 30 42 A N E +C 24 0A 9 167,-3.1 2,-0.2 -2,-0.3 -6,-0.2 -0.817 22.5 150.6-109.8 156.2 13.7 4.5 16.5 31 43 A G E -C 23 0A 0 -8,-2.4 -8,-2.0 -2,-0.3 2,-0.3 -0.812 37.8 -97.8-153.1-170.0 11.6 1.9 14.9 32 44 A L E -CD 22 43A 0 11,-1.9 11,-2.4 -10,-0.3 2,-0.5 -0.908 11.9-154.0-116.1 150.6 12.0 -0.9 12.2 33 45 A V E -CD 21 42A 0 -12,-3.0 -12,-2.7 -2,-0.3 2,-0.6 -0.999 15.4-160.2-114.4 123.9 11.2 -1.2 8.5 34 46 A L E -CD 20 41A 0 7,-3.0 7,-2.2 -2,-0.5 2,-0.9 -0.939 6.1-152.3-106.7 117.6 10.7 -4.8 7.5 35 47 A N E + D 0 40A 23 -16,-2.9 2,-0.3 -2,-0.6 5,-0.2 -0.831 30.7 170.0 -92.1 104.0 11.0 -5.4 3.7 36 48 A T E > - D 0 39A 7 3,-1.7 3,-1.3 -2,-0.9 88,-0.2 -0.737 49.5-109.2-115.2 167.9 8.8 -8.4 3.1 37 49 A S T 3 S+ 0 0 87 86,-0.3 87,-0.2 -2,-0.3 3,-0.1 0.667 119.2 46.2 -70.3 -14.0 7.4 -10.1 -0.0 38 50 A K T 3 S- 0 0 153 1,-0.4 -1,-0.3 85,-0.1 2,-0.3 0.358 126.4 -70.8-109.3 4.0 3.9 -8.8 0.7 39 51 A G E < -D 36 0A 4 -3,-1.3 -3,-1.7 84,-0.1 -1,-0.4 -0.817 66.8 -45.3 136.4-178.8 4.8 -5.2 1.5 40 52 A L E -De 35 67A 0 26,-3.1 28,-2.6 -2,-0.3 29,-1.1 -0.739 44.0-165.3 -90.9 136.2 6.5 -3.0 4.1 41 53 A V E -De 34 69A 0 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.975 7.0-153.9-117.9 132.3 5.9 -3.5 7.8 42 54 A L E -De 33 70A 0 27,-2.5 29,-2.4 -2,-0.4 2,-0.8 -0.885 13.8-147.9-105.3 140.0 6.9 -0.9 10.3 43 55 A V E S-De 32 71A 0 -11,-2.4 -11,-1.9 -2,-0.4 29,-0.2 -0.952 85.2 -13.1 -99.6 106.9 7.6 -1.5 13.9 44 56 A D S S- 0 0 1 27,-2.5 -1,-0.2 -2,-0.8 -12,-0.1 0.496 70.6-135.5 70.3 145.3 6.4 1.9 15.2 45 57 A S - 0 0 0 34,-0.6 2,-0.2 1,-0.2 35,-0.1 0.204 42.1 -73.2-100.7-136.0 5.6 4.8 13.1 46 58 A S - 0 0 0 2,-0.3 36,-0.5 -2,-0.1 -1,-0.2 -0.643 44.0 -81.7-125.9-173.0 6.8 8.3 14.1 47 59 A W S S- 0 0 77 -2,-0.2 2,-0.2 34,-0.1 34,-0.1 0.762 102.3 -8.7 -55.8 -40.8 6.2 11.2 16.5 48 60 A D S > S- 0 0 69 30,-0.1 4,-1.9 34,-0.1 -2,-0.3 -0.820 80.5 -85.6-150.6-178.3 3.3 12.8 14.6 49 61 A D H > S+ 0 0 49 32,-0.4 4,-2.7 -2,-0.2 5,-0.2 0.894 120.2 56.4 -69.6 -42.2 1.3 12.7 11.4 50 62 A K H > S+ 0 0 145 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.952 114.2 38.2 -55.4 -49.8 3.7 14.9 9.4 51 63 A L H > S+ 0 0 18 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.844 113.5 56.0 -73.1 -33.6 6.7 12.7 10.1 52 64 A T H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.931 108.6 48.3 -62.9 -44.6 4.7 9.5 9.8 53 65 A K H X S+ 0 0 78 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.941 113.5 47.4 -60.6 -45.9 3.6 10.6 6.2 54 66 A E H X S+ 0 0 44 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.882 111.7 50.2 -63.2 -40.5 7.2 11.5 5.3 55 67 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.954 113.0 45.6 -63.2 -49.2 8.5 8.1 6.7 56 68 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.935 113.2 50.0 -61.6 -48.0 6.0 6.1 4.7 57 69 A E H X S+ 0 0 97 -4,-2.8 4,-2.0 -5,-0.2 -1,-0.2 0.913 110.5 50.3 -59.5 -41.3 6.6 8.1 1.5 58 70 A M H X S+ 0 0 31 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.945 114.9 41.7 -63.5 -46.5 10.4 7.7 1.8 59 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.893 112.3 53.7 -74.0 -35.3 10.2 3.9 2.3 60 72 A E H X>S+ 0 0 27 -4,-2.9 4,-1.5 -5,-0.2 5,-0.7 0.935 112.6 44.8 -62.2 -42.0 7.5 3.3 -0.3 61 73 A K H <5S+ 0 0 168 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.934 117.6 44.0 -69.3 -44.7 9.6 5.1 -2.9 62 74 A K H <5S+ 0 0 92 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.922 122.7 33.7 -64.3 -52.0 12.8 3.4 -2.0 63 75 A F H <5S- 0 0 27 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.568 98.8-132.4 -86.9 -8.8 11.6 -0.2 -1.6 64 76 A Q T <5S+ 0 0 153 -4,-1.5 2,-0.3 -5,-0.3 -3,-0.2 0.904 72.3 91.7 57.9 44.2 9.0 0.0 -4.3 65 77 A K S > S- 0 0 35 1,-0.1 4,-3.1 3,-0.1 3,-1.8 -0.367 77.5-109.4 -63.3 153.1 2.5 7.4 24.2 77 89 A A H 3> S+ 0 0 49 1,-0.3 4,-1.7 2,-0.3 5,-0.1 0.824 116.3 64.4 -52.8 -40.1 2.5 10.2 21.5 78 90 A D H 34 S+ 0 0 19 1,-0.2 -1,-0.3 2,-0.1 -30,-0.1 0.767 122.3 26.0 -60.7 -14.3 6.1 9.4 20.3 79 91 A R H <4 S+ 0 0 1 -3,-1.8 -34,-0.6 -32,-0.1 3,-0.4 0.813 127.2 38.0-115.0 -46.0 4.4 6.2 19.3 80 92 A I H >< S+ 0 0 0 -4,-3.1 3,-2.3 1,-0.2 4,-0.2 0.497 88.2 101.8 -81.2 -8.9 0.6 6.6 18.7 81 93 A G T 3< S+ 0 0 11 -4,-1.7 -32,-0.4 -5,-0.4 3,-0.3 0.632 78.5 46.1 -62.6 -26.2 1.1 10.0 17.0 82 94 A G T >> S+ 0 0 0 -36,-0.5 4,-2.0 -3,-0.4 3,-0.6 0.195 77.2 112.0 -95.3 12.6 0.7 9.0 13.4 83 95 A I H <> S+ 0 0 3 -3,-2.3 4,-2.7 1,-0.3 5,-0.2 0.877 72.5 57.2 -57.6 -39.6 -2.4 6.8 13.9 84 96 A K H 3> S+ 0 0 104 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.900 108.2 47.6 -55.6 -46.7 -4.7 9.2 12.0 85 97 A T H <> S+ 0 0 1 -3,-0.6 4,-1.6 2,-0.2 -1,-0.2 0.910 111.4 50.7 -62.2 -45.5 -2.4 8.8 8.9 86 98 A L H X>S+ 0 0 0 -4,-2.0 5,-2.5 1,-0.2 4,-0.5 0.954 112.6 45.9 -59.1 -47.1 -2.3 5.0 9.2 87 99 A K H ><5S+ 0 0 98 -4,-2.7 3,-1.0 1,-0.2 -2,-0.2 0.896 111.5 49.2 -65.5 -43.0 -6.1 4.7 9.5 88 100 A E H 3<5S+ 0 0 107 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.770 112.7 49.5 -73.1 -24.1 -6.9 7.1 6.6 89 101 A R H 3<5S- 0 0 94 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.452 115.4-111.8 -88.7 -3.3 -4.4 5.3 4.3 90 102 A G T <<5 + 0 0 65 -3,-1.0 2,-0.5 -4,-0.5 -3,-0.2 0.770 64.4 151.6 74.3 31.1 -5.7 1.7 5.1 91 103 A I < - 0 0 9 -5,-2.5 2,-0.3 -6,-0.2 -1,-0.3 -0.803 49.2-121.6 -93.1 123.2 -2.5 0.8 6.9 92 104 A K E -f 69 0A 121 -24,-2.2 -22,-2.8 -2,-0.5 2,-0.8 -0.554 22.8-156.1 -71.4 124.5 -3.3 -1.9 9.6 93 105 A A E -f 70 0A 3 -2,-0.3 19,-3.3 -24,-0.2 20,-0.3 -0.882 11.0-160.6-108.6 98.7 -2.2 -0.6 13.1 94 106 A H E +f 71 0A 13 -24,-3.2 -22,-2.8 -2,-0.8 2,-0.3 -0.556 23.4 143.1 -83.1 144.2 -1.6 -3.5 15.3 95 107 A S - 0 0 0 -2,-0.2 20,-2.6 -24,-0.2 19,-0.4 -0.975 50.3 -89.5-161.4 166.3 -1.6 -3.2 19.1 96 108 A T B > -g 115 0B 11 -24,-0.3 4,-2.0 -2,-0.3 17,-0.3 -0.351 45.0-110.0 -72.5 163.7 -2.5 -4.9 22.3 97 109 A A H > S+ 0 0 60 18,-0.7 4,-2.6 16,-0.3 5,-0.2 0.885 120.2 55.3 -60.5 -39.3 -6.0 -4.2 23.6 98 110 A L H > S+ 0 0 45 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.920 106.4 50.2 -62.8 -45.0 -4.5 -2.2 26.5 99 111 A T H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.913 112.4 47.3 -59.5 -42.8 -2.6 0.0 24.1 100 112 A A H X S+ 0 0 4 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.909 110.5 51.7 -65.5 -39.9 -5.8 0.6 22.2 101 113 A E H X S+ 0 0 132 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.905 112.6 46.1 -57.3 -48.2 -7.7 1.3 25.4 102 114 A L H X S+ 0 0 20 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.899 109.5 54.4 -67.6 -40.2 -5.1 3.9 26.5 103 115 A A H <>S+ 0 0 0 -4,-2.6 5,-2.8 -5,-0.2 -2,-0.2 0.933 112.1 44.0 -56.1 -50.4 -5.0 5.5 23.0 104 116 A K H ><5S+ 0 0 140 -4,-2.3 3,-1.8 1,-0.2 -2,-0.2 0.909 109.8 55.3 -61.8 -47.2 -8.8 6.0 23.1 105 117 A K H 3<5S+ 0 0 155 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.888 109.4 49.0 -52.0 -37.8 -8.7 7.2 26.7 106 118 A N T 3<5S- 0 0 105 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.228 125.0 -99.1 -93.7 10.1 -6.1 9.9 25.6 107 119 A G T < 5S+ 0 0 70 -3,-1.8 2,-0.2 1,-0.3 -3,-0.2 0.559 79.1 130.4 88.3 12.1 -8.2 11.1 22.5 108 120 A Y < - 0 0 87 -5,-2.8 -1,-0.3 -6,-0.2 -27,-0.1 -0.621 65.9 -98.2 -92.4 153.3 -6.4 9.1 19.8 109 121 A E - 0 0 84 -2,-0.2 -26,-0.1 -29,-0.1 -1,-0.1 -0.348 53.2-103.2 -60.7 150.3 -7.9 7.0 17.0 110 122 A E - 0 0 79 -7,-0.1 -17,-0.1 -6,-0.1 -1,-0.1 -0.724 22.5-145.3 -94.7 127.9 -7.7 3.4 18.0 111 123 A P - 0 0 6 0, 0.0 -17,-0.2 0, 0.0 -7,-0.1 -0.142 44.8 -87.2 -70.1-177.4 -5.3 0.8 16.7 112 124 A L - 0 0 104 -19,-3.3 -18,-0.2 1,-0.1 -15,-0.1 0.706 35.5-145.4 -78.5 -24.5 -6.6 -2.8 16.3 113 125 A G + 0 0 18 -17,-0.3 -16,-0.3 -20,-0.3 -17,-0.2 0.807 57.1 131.0 62.2 30.0 -6.1 -4.2 19.8 114 126 A D + 0 0 56 -19,-0.4 2,-0.3 -18,-0.2 -18,-0.2 0.588 35.2 98.4 -87.9 -18.4 -5.3 -7.6 18.2 115 127 A L B -g 96 0B 3 -20,-2.6 -18,-0.7 1,-0.1 4,-0.1 -0.588 52.4-165.9 -83.3 136.4 -2.1 -8.5 19.9 116 128 A Q - 0 0 122 -2,-0.3 3,-0.2 -20,-0.1 16,-0.1 -0.049 49.1 -75.0 -98.8-160.8 -2.1 -10.8 22.8 117 129 A T S S+ 0 0 82 1,-0.3 15,-2.4 14,-0.1 2,-0.4 0.945 128.4 17.1 -65.8 -43.8 0.6 -11.5 25.4 118 130 A V E S+H 131 0C 55 13,-0.2 2,-0.4 2,-0.0 -1,-0.3 -0.997 79.5 175.0-126.5 119.9 2.4 -13.5 22.7 119 131 A T E -H 130 0C 23 11,-2.1 11,-2.6 -2,-0.4 2,-0.6 -0.998 16.5-155.7-124.9 132.5 1.4 -13.1 19.1 120 132 A N E +H 129 0C 102 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.936 17.9 178.9-110.9 119.7 3.0 -14.6 16.1 121 133 A L E -H 128 0C 33 7,-3.3 7,-2.7 -2,-0.6 2,-0.4 -0.831 13.7-158.6-114.8 151.0 2.6 -12.8 12.8 122 134 A K E -H 127 0C 119 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.984 5.2-173.3-134.6 128.3 3.9 -13.6 9.3 123 135 A F E > S-H 126 0C 21 3,-2.8 3,-2.7 -2,-0.4 -86,-0.3 -0.953 71.6 -49.3-121.2 105.5 4.2 -11.1 6.6 124 136 A G T 3 S- 0 0 23 -2,-0.6 -88,-0.1 1,-0.3 0, 0.0 -0.551 124.0 -27.5 62.9-121.1 5.2 -12.8 3.3 125 137 A N T 3 S+ 0 0 106 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.3 0.411 115.1 109.2 -97.9 0.0 8.1 -14.8 4.6 126 138 A M E < -H 123 0C 8 -3,-2.7 -3,-2.8 -92,-0.0 2,-0.3 -0.709 57.2-151.3 -82.6 119.8 9.0 -12.4 7.5 127 139 A K E -H 122 0C 95 -2,-0.6 2,-0.4 -5,-0.2 21,-0.4 -0.727 15.4-177.2 -91.9 135.6 8.2 -13.9 11.0 128 140 A V E -H 121 0C 0 -7,-2.7 -7,-3.3 -2,-0.3 2,-0.4 -0.992 8.7-168.0-135.7 130.4 7.4 -11.4 13.7 129 141 A E E -HI 120 145C 21 16,-3.1 16,-3.2 -2,-0.4 2,-0.4 -0.947 6.4-159.1-117.4 131.0 6.6 -12.2 17.4 130 142 A T E -HI 119 144C 1 -11,-2.6 -11,-2.1 -2,-0.4 2,-0.4 -0.888 11.5-170.5-105.9 143.4 5.2 -9.5 19.7 131 143 A F E -HI 118 143C 21 12,-2.5 12,-2.7 -2,-0.4 -13,-0.2 -0.990 20.4-154.1-140.7 125.3 5.6 -10.0 23.5 132 144 A Y + 0 0 54 -15,-2.4 10,-0.2 -2,-0.4 3,-0.1 -0.893 17.8 178.7 -93.2 108.3 4.1 -8.1 26.4 133 145 A P - 0 0 5 0, 0.0 2,-0.2 0, 0.0 50,-0.2 0.545 49.6 -87.2 -89.2 -3.9 6.6 -8.7 29.2 134 146 A G - 0 0 16 7,-0.4 2,-0.1 5,-0.1 43,-0.0 -0.675 65.6 -34.2 117.4 177.9 4.9 -6.7 31.9 135 147 A K S S+ 0 0 62 -2,-0.2 45,-0.4 1,-0.1 4,-0.2 -0.378 70.2 121.1 -73.8 151.1 4.9 -3.1 32.9 136 148 A G S S+ 0 0 0 2,-2.7 37,-2.8 35,-0.2 41,-0.2 -0.238 79.0 14.2-163.7-100.7 7.9 -0.9 32.7 137 149 A H S S- 0 0 7 35,-0.2 2,-0.3 1,-0.1 34,-0.2 0.890 142.2 -2.8 -57.9 -40.7 8.4 2.4 30.8 138 150 A T S S- 0 0 6 34,-0.1 -2,-2.7 35,-0.1 3,-0.3 -0.892 80.4-102.6-138.3 172.9 4.6 2.3 30.6 139 151 A E S S+ 0 0 58 32,-0.3 -5,-0.1 -2,-0.3 33,-0.1 0.761 118.2 36.4 -57.8 -34.6 1.8 -0.0 31.6 140 152 A D S S+ 0 0 3 -42,-0.1 -1,-0.2 -5,-0.1 -41,-0.2 0.400 77.7 142.5-109.1 -9.5 1.4 -1.3 28.1 141 153 A N - 0 0 3 -3,-0.3 -7,-0.4 -9,-0.1 2,-0.3 -0.101 25.8-172.0 -51.6 132.7 4.8 -1.5 26.5 142 154 A I - 0 0 2 -69,-2.0 2,-0.3 -10,-0.2 -10,-0.2 -0.859 13.6-141.1-115.6 160.5 5.6 -4.5 24.2 143 155 A V E -I 131 0C 0 -12,-2.7 -12,-2.5 -2,-0.3 2,-0.4 -0.828 12.5-140.6-112.7 163.8 8.7 -5.7 22.5 144 156 A V E -IJ 130 153C 0 9,-1.9 9,-3.3 -2,-0.3 2,-0.4 -0.987 13.7-163.1-129.8 134.1 9.0 -7.2 19.0 145 157 A W E -IJ 129 152C 22 -16,-3.2 -16,-3.1 -2,-0.4 7,-0.2 -0.951 13.2-157.9-123.2 136.7 11.2 -10.2 18.1 146 158 A L E >>> - J 0 151C 0 5,-2.4 3,-1.5 -2,-0.4 4,-1.4 -0.905 10.9-170.3-110.3 92.9 12.3 -11.3 14.7 147 159 A P T 345S+ 0 0 44 0, 0.0 -1,-0.1 0, 0.0 -19,-0.1 0.734 80.7 61.2 -65.1 -20.6 13.2 -14.9 15.2 148 160 A Q T 345S+ 0 0 78 -21,-0.4 -20,-0.1 1,-0.2 -22,-0.0 0.677 122.9 22.8 -74.1 -16.4 14.8 -15.4 11.8 149 161 A Y T <45S- 0 0 59 -3,-1.5 -1,-0.2 2,-0.1 43,-0.2 0.411 98.6-125.6-124.4 -7.7 17.4 -12.8 12.7 150 162 A N T <5 + 0 0 33 -4,-1.4 42,-2.7 1,-0.2 43,-1.2 0.897 57.9 152.1 45.2 47.5 17.4 -12.8 16.6 151 163 A I E < -Jk 146 193C 8 -5,-1.3 -5,-2.4 41,-0.2 2,-0.5 -0.918 30.4-159.4-105.1 125.5 16.7 -9.1 16.5 152 164 A L E -Jk 145 194C 0 41,-2.7 43,-3.0 -2,-0.5 2,-0.8 -0.935 10.1-153.6-106.2 127.7 14.8 -7.5 19.4 153 165 A V E -Jk 144 195C 4 -9,-3.3 -9,-1.9 -2,-0.5 41,-0.1 -0.908 16.2-179.1 -95.6 105.4 13.0 -4.2 19.2 154 166 A G E > - 0 0 0 41,-2.4 3,-1.1 -2,-0.8 4,-0.2 0.689 11.9-169.8 -78.7 -23.1 13.0 -3.0 22.8 155 167 A G E > - k 0 196C 3 40,-0.9 42,-1.8 1,-0.2 3,-1.8 -0.157 64.5 -28.0 55.3-151.3 11.2 0.2 22.4 156 168 A X T 3 S+ 0 0 10 1,-0.3 -1,-0.2 40,-0.2 -2,-0.0 0.619 129.2 76.5 -79.4 -4.3 11.2 2.5 25.4 157 169 A L T < S+ 0 0 0 -3,-1.1 2,-0.5 -15,-0.2 -1,-0.3 0.751 94.9 59.4 -61.9 -28.6 11.5 -0.5 27.7 158 170 A V S < S- 0 0 2 -3,-1.8 39,-1.3 -4,-0.2 40,-0.4 -0.947 76.1-151.0-116.2 124.8 15.2 -0.6 26.7 159 171 A K - 0 0 26 -2,-0.5 51,-0.2 47,-0.5 50,-0.1 -0.683 17.5-120.7 -94.0 143.7 17.6 2.3 27.2 160 172 A S > - 0 0 7 38,-0.5 3,-1.3 -2,-0.3 41,-0.1 -0.350 29.3-105.7 -75.0 161.2 20.6 3.0 25.0 161 173 A T T 3 S+ 0 0 95 39,-0.3 -1,-0.1 1,-0.3 38,-0.1 0.862 121.7 57.5 -50.0 -40.7 24.2 3.1 26.3 162 174 A S T 3 S+ 0 0 85 38,-0.1 2,-0.5 2,-0.1 -1,-0.3 0.739 85.1 95.1 -69.8 -21.0 24.1 6.8 26.0 163 175 A A < - 0 0 19 -3,-1.3 50,-0.1 35,-0.2 -4,-0.1 -0.584 49.7-178.9 -75.6 122.4 21.1 7.1 28.3 164 176 A K + 0 0 149 -2,-0.5 2,-0.3 49,-0.0 -1,-0.1 0.351 66.7 23.4-107.1 4.6 22.3 7.8 31.8 165 177 A D S S- 0 0 106 49,-0.0 49,-0.1 0, 0.0 48,-0.1 -0.938 89.9 -94.5-155.4 177.9 18.9 7.8 33.4 166 178 A L - 0 0 27 -2,-0.3 2,-0.2 47,-0.2 -3,-0.0 0.521 51.4-151.1 -79.3 -8.5 15.4 6.4 32.8 167 179 A G + 0 0 43 2,-0.1 2,-0.7 -8,-0.0 -1,-0.2 -0.499 65.9 17.2 76.3-141.4 13.9 9.5 31.1 168 180 A N + 0 0 92 -2,-0.2 3,-0.2 1,-0.2 0, 0.0 -0.578 62.3 166.8 -70.4 107.1 10.2 10.2 31.4 169 181 A V > + 0 0 70 -2,-0.7 3,-1.2 1,-0.1 5,-0.2 0.210 43.9 106.9-102.7 14.4 8.9 8.1 34.4 170 182 A A T 3 S+ 0 0 82 1,-0.3 -1,-0.1 3,-0.1 -32,-0.1 0.879 94.4 28.6 -59.8 -36.0 5.5 9.7 34.8 171 183 A D T 3 S+ 0 0 84 -34,-0.2 -32,-0.3 -3,-0.2 -1,-0.3 0.208 105.0 113.3-107.8 13.0 3.8 6.7 33.3 172 184 A A < - 0 0 20 -3,-1.2 2,-0.5 -34,-0.1 -35,-0.2 -0.403 58.2-146.3 -94.2 165.7 6.4 4.2 34.4 173 185 A Y > - 0 0 77 -37,-2.8 4,-2.1 -35,-0.1 -35,-0.1 -0.831 18.8-175.4-128.8 86.1 6.4 1.3 36.9 174 186 A V T 4 S+ 0 0 66 -2,-0.5 4,-0.4 1,-0.2 -1,-0.1 0.690 78.5 46.4 -76.0 -12.6 9.9 1.3 38.2 175 187 A N T >> S+ 0 0 138 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.931 115.8 43.5 -82.4 -47.7 9.6 -1.8 40.3 176 188 A E H 3> S+ 0 0 82 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.801 98.1 76.4 -67.1 -25.4 8.0 -4.0 37.8 177 189 A W H 3X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.845 92.9 50.9 -55.2 -41.2 10.3 -2.7 35.0 178 190 A S H <> S+ 0 0 35 -3,-1.0 4,-2.8 -4,-0.4 -1,-0.2 0.941 111.3 48.1 -66.9 -43.7 13.2 -4.9 36.2 179 191 A T H X S+ 0 0 88 -4,-0.8 4,-2.2 2,-0.2 -2,-0.2 0.903 110.4 53.3 -60.8 -40.6 11.0 -8.0 36.3 180 192 A S H X S+ 0 0 4 -4,-2.7 4,-1.7 -45,-0.4 -2,-0.2 0.916 109.7 46.4 -60.6 -44.4 9.7 -7.1 32.8 181 193 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.937 110.5 53.8 -63.9 -42.6 13.3 -6.9 31.4 182 194 A E H X S+ 0 0 74 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.882 105.2 54.6 -58.2 -37.3 14.1 -10.2 33.1 183 195 A N H X S+ 0 0 57 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.881 108.5 48.1 -63.7 -37.1 11.1 -11.7 31.3 184 196 A V H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.924 111.2 50.5 -64.1 -51.1 12.6 -10.5 28.0 185 197 A L H < S+ 0 0 21 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.863 112.0 48.4 -57.1 -36.4 16.0 -12.0 29.0 186 198 A K H < S+ 0 0 131 -4,-2.3 3,-0.3 -5,-0.2 -1,-0.2 0.853 114.9 44.0 -74.3 -37.8 14.4 -15.4 29.9 187 199 A R H < S+ 0 0 106 -4,-1.8 2,-0.6 1,-0.2 -2,-0.2 0.886 120.4 38.8 -72.8 -37.6 12.3 -15.6 26.6 188 200 A Y < + 0 0 10 -4,-2.6 -1,-0.2 -5,-0.1 3,-0.2 -0.796 63.5 162.9-121.7 85.5 15.1 -14.5 24.3 189 201 A R + 0 0 212 -2,-0.6 2,-0.5 -3,-0.3 -1,-0.1 0.664 69.8 49.7 -81.7 -15.6 18.4 -16.1 25.5 190 202 A N S S+ 0 0 106 14,-0.0 2,-0.5 0, 0.0 -1,-0.2 -0.840 71.7 174.4-127.7 98.4 20.3 -15.6 22.2 191 203 A I - 0 0 23 -2,-0.5 13,-0.4 -3,-0.2 -40,-0.2 -0.891 19.6-177.1-113.6 123.3 20.1 -12.0 20.9 192 204 A N S S+ 0 0 107 -42,-2.7 2,-0.3 -2,-0.5 -41,-0.2 0.818 75.2 2.4 -81.4 -40.9 22.1 -10.6 17.9 193 205 A A E -k 151 0C 15 -43,-1.2 -41,-2.7 10,-0.1 2,-0.4 -0.980 57.5-156.1-149.8 140.3 20.9 -7.0 18.1 194 206 A V E -kL 152 202C 0 8,-2.5 8,-2.9 -2,-0.3 -41,-0.2 -0.995 10.1-154.1-116.5 126.3 18.7 -4.9 20.4 195 207 A V E -k 153 0C 1 -43,-3.0 -41,-2.4 -2,-0.4 -40,-0.9 -0.866 15.4-150.8 -99.3 112.4 17.1 -1.7 19.0 196 208 A P E -k 155 0C 2 0, 0.0 -40,-0.2 0, 0.0 -37,-0.2 -0.387 26.8-110.2 -76.7 170.0 16.4 0.7 21.9 197 209 A G S S+ 0 0 1 -42,-1.8 -167,-3.1 -39,-1.3 2,-0.3 0.868 105.6 13.4 -64.4 -39.3 13.5 3.2 21.7 198 210 A H S S+ 0 0 44 -40,-0.4 -38,-0.5 -43,-0.3 -1,-0.2 -0.990 112.7 20.7-136.6 138.8 16.0 6.0 21.4 199 211 A G S S- 0 0 22 -2,-0.3 2,-0.1 -3,-0.1 -170,-0.0 -0.450 92.5 -12.3 104.9-169.8 19.7 5.9 20.6 200 212 A E - 0 0 159 -2,-0.1 -39,-0.3 1,-0.1 2,-0.1 -0.372 66.2-106.5 -74.8 143.7 22.2 3.5 19.0 201 213 A V + 0 0 55 -6,-0.1 -6,-0.2 -41,-0.1 2,-0.2 -0.386 51.5 157.4 -58.3 138.0 21.5 -0.2 18.3 202 214 A G B -L 194 0C 27 -8,-2.9 -8,-2.5 1,-0.1 2,-0.2 -0.453 33.2-104.5-136.9-146.1 23.3 -2.6 20.7 203 215 A D > - 0 0 95 -10,-0.3 3,-2.6 -2,-0.2 4,-0.5 -0.488 65.0 -49.7-134.5-161.5 23.0 -6.1 22.0 204 216 A K T >> S+ 0 0 105 -13,-0.4 4,-1.5 1,-0.3 3,-1.1 0.737 121.7 78.9 -48.8 -26.6 21.8 -7.8 25.3 205 217 A G H 3> S+ 0 0 31 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.774 83.1 62.4 -54.7 -29.3 24.0 -5.4 27.1 206 218 A L H <> S+ 0 0 4 -3,-2.6 4,-2.1 2,-0.2 -47,-0.5 0.852 102.0 50.7 -68.1 -32.5 21.3 -2.7 26.7 207 219 A L H <> S+ 0 0 1 -3,-1.1 4,-2.3 -4,-0.5 -2,-0.2 0.920 111.2 47.2 -67.4 -42.4 19.0 -4.8 28.7 208 220 A L H X S+ 0 0 86 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.858 110.4 53.8 -65.1 -36.2 21.6 -5.1 31.4 209 221 A H H X S+ 0 0 40 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.918 107.4 50.3 -61.3 -42.8 22.2 -1.4 31.2 210 222 A T H X S+ 0 0 0 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.924 108.3 53.3 -63.9 -43.3 18.5 -0.8 31.7 211 223 A L H < S+ 0 0 23 -4,-2.3 3,-0.3 1,-0.2 4,-0.3 0.897 109.0 49.1 -56.2 -43.2 18.6 -3.1 34.8 212 224 A D H >< S+ 0 0 106 -4,-2.0 3,-1.5 1,-0.2 -1,-0.2 0.898 106.6 55.1 -66.1 -37.9 21.4 -1.0 36.2 213 225 A L H 3< S+ 0 0 34 -4,-2.2 -47,-0.2 1,-0.3 -1,-0.2 0.747 103.1 59.8 -62.9 -26.2 19.5 2.3 35.6 214 226 A L T 3< 0 0 26 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.505 360.0 360.0 -80.1 -8.3 16.6 0.8 37.6 215 227 A K < 0 0 218 -3,-1.5 -3,-0.0 -4,-0.3 -4,-0.0 -0.366 360.0 360.0 -78.6 360.0 18.7 0.3 40.8