==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-DEC-12 3ZFZ . COMPND 2 MOLECULE: PENICILLIN BINDING PROTEIN 2 PRIME; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MU . AUTHOR L.H.OTERO,A.ROJAS-ALTUVE,J.A.HERMOSO . 1277 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57325.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 856 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 255 20.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 86 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 143 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 297 23.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 2.4 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 4 5 5 4 5 5 1 6 1 1 1 1 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 0 0 PARALLEL BRIDGES PER LADDER . 8 6 2 6 2 4 4 3 3 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 8 6 0 2 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 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 27 A D > 0 0 61 0, 0.0 4,-0.6 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 19.4 -4.0 16.3 -10.6 2 28 A K H > + 0 0 157 1,-0.2 4,-1.6 2,-0.2 3,-0.2 0.770 360.0 73.7 -81.8 -28.1 -1.5 13.9 -8.8 3 29 A E H > S+ 0 0 74 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.764 90.2 56.8 -53.3 -41.1 1.5 16.3 -9.5 4 30 A I H > S+ 0 0 0 -3,-0.3 4,-2.4 2,-0.2 3,-0.3 0.936 108.8 45.8 -61.7 -48.5 0.3 18.7 -6.8 5 31 A N H X S+ 0 0 47 -4,-0.6 4,-2.2 1,-0.2 -2,-0.2 0.819 108.0 58.2 -65.7 -31.4 0.4 15.9 -4.2 6 32 A N H X S+ 0 0 111 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.875 110.1 43.9 -64.7 -39.1 3.9 14.9 -5.5 7 33 A T H X S+ 0 0 5 -4,-1.7 4,-1.2 -3,-0.3 -2,-0.2 0.928 113.8 48.7 -68.8 -50.0 5.1 18.5 -4.8 8 34 A I H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.829 109.1 54.8 -62.4 -32.3 3.4 18.6 -1.3 9 35 A D H X S+ 0 0 59 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.943 104.4 53.8 -66.2 -42.7 5.0 15.2 -0.6 10 36 A A H <>S+ 0 0 5 -4,-1.7 5,-2.5 1,-0.2 -1,-0.2 0.786 105.0 55.5 -60.4 -28.7 8.4 16.7 -1.4 11 37 A I H ><5S+ 0 0 3 -4,-1.2 3,-1.0 3,-0.2 -1,-0.2 0.924 112.4 40.4 -70.5 -45.1 7.7 19.5 1.2 12 38 A E H 3<5S+ 0 0 38 -4,-1.7 40,-0.4 1,-0.2 -2,-0.2 0.782 113.1 55.5 -70.5 -30.2 7.1 16.8 4.0 13 39 A D T 3<5S- 0 0 117 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.471 109.8-128.5 -78.3 -5.1 10.0 14.8 2.7 14 40 A K T < 5 + 0 0 74 -3,-1.0 2,-1.6 1,-0.2 3,-0.2 0.737 57.2 151.4 58.5 27.4 12.2 18.1 3.2 15 41 A N >>< + 0 0 75 -5,-2.5 4,-1.9 1,-0.2 3,-0.6 -0.589 12.7 168.0 -87.5 71.2 13.3 17.5 -0.5 16 42 A F H 3> + 0 0 27 -2,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.799 68.8 57.9 -59.8 -36.3 13.8 21.3 -1.0 17 43 A K H 3> S+ 0 0 91 2,-0.2 4,-2.1 -3,-0.2 -1,-0.2 0.844 108.4 46.4 -67.4 -33.8 15.6 20.9 -4.3 18 44 A Q H <> S+ 0 0 76 -3,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.930 110.9 52.5 -70.4 -44.1 12.6 19.0 -5.8 19 45 A V H < S+ 0 0 3 -4,-1.9 -2,-0.2 2,-0.2 80,-0.2 0.878 110.6 49.3 -54.2 -44.0 10.2 21.7 -4.4 20 46 A Y H >< S+ 0 0 47 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.923 112.4 45.9 -62.0 -50.0 12.5 24.3 -6.2 21 47 A K H 3< S+ 0 0 129 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.775 112.7 52.5 -62.4 -31.3 12.4 22.4 -9.5 22 48 A D T 3< S+ 0 0 38 -4,-2.2 77,-2.8 -5,-0.1 -1,-0.2 0.308 94.0 102.5 -85.6 1.8 8.5 22.0 -9.1 23 49 A S B < S-a 99 0A 0 -3,-1.3 77,-0.2 75,-0.3 67,-0.1 -0.655 77.1-100.0 -95.8 150.6 8.1 25.8 -8.6 24 50 A S > - 0 0 0 75,-2.4 4,-2.0 -2,-0.2 5,-0.2 -0.125 32.3-109.6 -62.3 156.1 6.9 28.5 -11.0 25 51 A Y H > S+ 0 0 172 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.881 116.1 44.9 -54.1 -50.2 9.2 30.8 -13.0 26 52 A I H > S+ 0 0 85 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.857 112.1 49.7 -69.6 -39.1 8.2 34.0 -11.1 27 53 A S H > S+ 0 0 2 1,-0.2 4,-1.4 2,-0.2 5,-0.4 0.873 113.8 47.3 -69.1 -34.1 8.4 32.4 -7.5 28 54 A K H X S+ 0 0 54 -4,-2.0 4,-1.5 3,-0.2 -1,-0.2 0.831 115.2 46.6 -70.0 -36.4 11.9 31.0 -8.3 29 55 A S H < S+ 0 0 67 -4,-1.6 -2,-0.2 -5,-0.2 -3,-0.2 0.915 114.0 45.4 -72.2 -47.6 13.0 34.4 -9.8 30 56 A D H < S+ 0 0 120 -4,-2.7 -2,-0.2 1,-0.1 -1,-0.2 0.793 129.8 23.0 -65.0 -36.0 11.7 36.6 -6.9 31 57 A N H X S- 0 0 47 -4,-1.4 4,-0.5 -5,-0.2 -3,-0.2 0.816 95.4-149.6-102.8 -45.0 13.1 34.3 -4.1 32 58 A G H X - 0 0 24 -4,-1.5 4,-1.7 -5,-0.4 3,-0.5 0.308 32.9 -75.9 82.0 151.3 16.0 32.3 -5.6 33 59 A E H > S+ 0 0 83 1,-0.2 4,-1.8 2,-0.2 5,-0.4 0.737 125.0 56.7 -49.3 -40.8 17.4 28.8 -4.9 34 60 A V H >>S+ 0 0 85 2,-0.2 5,-2.2 1,-0.2 4,-2.1 0.927 110.7 43.5 -63.0 -47.9 19.2 29.8 -1.6 35 61 A E H <5S+ 0 0 50 -4,-0.5 -2,-0.2 -3,-0.5 -1,-0.2 0.864 120.3 41.6 -64.1 -40.3 16.0 31.1 0.0 36 62 A M H <5S+ 0 0 1 -4,-1.7 -1,-0.2 3,-0.1 -2,-0.2 0.704 131.5 18.5 -84.1 -22.9 13.9 28.2 -1.1 37 63 A T H <5S+ 0 0 2 -4,-1.8 4,-0.3 -5,-0.2 -3,-0.2 0.653 128.7 35.9-125.2 -23.8 16.4 25.3 -0.5 38 64 A E T X5S+ 0 0 85 -4,-2.1 4,-1.5 -5,-0.4 -3,-0.2 0.802 111.2 56.9-103.2 -36.3 19.2 26.3 1.9 39 65 A R H > S+ 0 0 1 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.891 104.7 55.5 -61.1 -33.5 14.6 25.8 5.2 41 67 A I H > S+ 0 0 102 -4,-0.3 4,-2.1 1,-0.2 -2,-0.2 0.941 111.4 43.9 -58.6 -47.7 17.6 23.6 6.3 42 68 A K H X S+ 0 0 102 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.878 116.1 46.5 -64.8 -44.1 18.8 26.3 8.7 43 69 A I H X S+ 0 0 1 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.945 113.6 47.8 -66.3 -47.9 15.3 27.1 10.0 44 70 A Y H X>S+ 0 0 12 -4,-3.1 5,-2.2 1,-0.2 4,-1.0 0.862 111.6 50.7 -63.2 -36.7 14.4 23.4 10.6 45 71 A N H <5S+ 0 0 138 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.870 108.2 52.0 -67.3 -41.7 17.8 22.7 12.3 46 72 A S H <5S+ 0 0 17 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.800 117.0 40.3 -63.2 -32.3 17.3 25.8 14.8 47 73 A L H <5S- 0 0 1 -4,-1.4 31,-2.1 -5,-0.1 32,-0.5 0.604 108.6-125.6 -89.4 -18.1 13.8 24.3 15.6 48 74 A G T <5 - 0 0 14 -4,-1.0 2,-0.3 29,-0.2 -3,-0.2 0.974 33.0-161.6 64.5 55.8 15.0 20.7 15.8 49 75 A V < + 0 0 19 -5,-2.2 28,-0.2 28,-0.2 -1,-0.2 -0.587 22.8 168.7 -72.0 126.3 12.3 19.5 13.3 50 76 A K + 0 0 100 26,-2.0 2,-0.3 1,-0.3 -1,-0.2 0.748 62.5 12.6-107.2 -40.5 11.8 15.7 13.4 51 77 A D E -B 76 0A 82 25,-0.7 25,-3.4 2,-0.0 2,-0.4 -1.000 51.8-163.5-146.1 145.2 8.6 15.2 11.3 52 78 A I E +B 75 0A 6 -40,-0.4 2,-0.4 -2,-0.3 23,-0.2 -0.992 9.8 180.0-125.5 130.9 6.3 17.1 8.8 53 79 A N E -B 74 0A 74 21,-2.6 21,-2.6 -2,-0.4 2,-0.8 -0.969 10.0-168.0-133.9 113.9 2.8 16.0 8.0 54 80 A I E +B 73 0A 3 -2,-0.4 19,-0.2 19,-0.2 3,-0.2 -0.907 29.5 166.7-104.0 99.4 0.7 18.0 5.5 55 81 A Q E +B 72 0A 80 17,-2.1 17,-3.4 -2,-0.8 -2,-0.0 -0.557 41.5 41.9-108.7 175.8 -2.8 16.4 5.9 56 82 A D E S- 0 0 103 15,-0.2 2,-0.7 1,-0.2 -1,-0.2 0.881 71.8-168.7 51.0 50.5 -6.5 17.2 5.0 57 83 A R E - 0 0 61 -3,-0.2 2,-0.7 14,-0.1 14,-0.2 -0.593 9.4-173.3 -75.4 106.7 -5.4 18.4 1.5 58 84 A K E -B 70 0A 90 12,-3.3 12,-2.5 -2,-0.7 2,-0.6 -0.913 3.6-167.7-106.7 106.2 -8.4 20.1 -0.2 59 85 A I E +B 69 0A 49 -2,-0.7 2,-0.3 10,-0.2 10,-0.2 -0.890 13.6 171.0-100.5 113.3 -7.5 20.9 -3.9 60 86 A K E -B 68 0A 109 8,-2.8 8,-2.8 -2,-0.6 2,-0.3 -0.853 31.8-116.2-121.0 154.4 -10.0 23.2 -5.6 61 87 A K E +B 67 0A 129 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.749 30.4 168.1 -91.3 137.4 -10.0 25.1 -8.9 62 88 A V E - 0 0 83 4,-2.5 2,-0.2 1,-0.5 5,-0.2 0.707 69.2 -12.0-110.8 -46.8 -9.9 28.9 -9.0 63 89 A S E > S-B 66 0A 43 3,-2.0 3,-0.8 1,-0.0 -1,-0.5 -0.821 77.8 -87.2-145.4 177.4 -9.1 29.5 -12.7 64 90 A K T 3 S+ 0 0 138 -2,-0.2 28,-0.0 1,-0.2 3,-0.0 0.796 133.6 28.4 -60.0 -31.6 -7.9 27.7 -15.9 65 91 A N T 3 S+ 0 0 71 26,-0.1 27,-0.6 1,-0.1 2,-0.4 0.154 114.4 76.1-118.7 16.7 -4.3 28.4 -14.7 66 92 A K E < +BC 63 91A 110 -3,-0.8 -4,-2.5 25,-0.2 -3,-2.0 -0.988 46.0 173.5-138.6 128.9 -4.9 28.5 -10.9 67 93 A K E -BC 61 90A 32 23,-2.1 23,-2.4 -2,-0.4 2,-0.4 -0.935 16.7-151.6-125.2 144.6 -5.5 25.7 -8.3 68 94 A R E -BC 60 89A 81 -8,-2.8 -8,-2.8 -2,-0.3 2,-0.5 -0.986 4.1-161.5-121.0 131.6 -5.7 26.3 -4.5 69 95 A V E -BC 59 88A 0 19,-3.1 19,-2.9 -2,-0.4 2,-0.5 -0.971 1.4-167.5-118.4 122.4 -4.8 23.7 -1.9 70 96 A D E +BC 58 87A 25 -12,-2.5 -12,-3.3 -2,-0.5 2,-0.3 -0.936 26.9 152.5-106.6 121.8 -6.0 24.1 1.7 71 97 A A E - C 0 86A 0 15,-1.7 15,-2.7 -2,-0.5 2,-0.7 -0.915 48.6-105.4-146.7 169.9 -4.2 21.8 4.1 72 98 A Q E -BC 55 85A 30 -17,-3.4 -17,-2.1 -2,-0.3 2,-0.9 -0.917 30.0-154.8-108.1 107.2 -3.1 21.3 7.7 73 99 A Y E -BC 54 84A 0 11,-3.0 11,-2.2 -2,-0.7 2,-0.6 -0.746 14.4-176.4 -85.8 101.7 0.6 21.8 8.1 74 100 A K E -BC 53 83A 44 -21,-2.6 -21,-2.6 -2,-0.9 2,-0.5 -0.897 2.2-176.3-105.6 118.6 1.9 19.9 11.1 75 101 A I E -BC 52 82A 1 7,-1.6 7,-2.9 -2,-0.6 2,-0.5 -0.973 16.4-146.8-116.3 122.5 5.6 20.3 12.1 76 102 A K E +BC 51 81A 83 -25,-3.4 -26,-2.0 -2,-0.5 -25,-0.7 -0.752 29.8 174.5 -85.9 123.2 7.1 18.3 15.0 77 103 A T E > - C 0 80A 7 3,-1.5 3,-0.8 -2,-0.5 -29,-0.2 -0.836 48.7-112.1-128.3 171.1 9.8 20.3 16.8 78 104 A N T 3 S+ 0 0 109 -31,-2.1 -30,-0.1 -2,-0.3 3,-0.1 0.661 120.0 51.0 -70.9 -16.9 12.1 20.1 19.9 79 105 A Y T 3 S- 0 0 67 -32,-0.5 2,-0.3 1,-0.4 -1,-0.2 0.425 127.6 -77.4 -97.9 -8.9 10.0 23.0 21.3 80 106 A G E < -C 77 0A 29 -3,-0.8 -3,-1.5 208,-0.1 2,-0.5 -0.844 66.9 -45.7 134.4-169.5 6.6 21.5 20.8 81 107 A N E -C 76 0A 110 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.857 33.8-148.8-110.7 134.3 4.3 21.0 17.8 82 108 A I E +C 75 0A 2 -7,-2.9 -7,-1.6 -2,-0.5 2,-0.2 -0.758 21.7 172.6 -84.2 134.1 3.3 23.4 15.0 83 109 A D E +C 74 0A 98 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.770 18.1 149.4-147.7 87.6 -0.3 22.6 13.8 84 110 A R E -C 73 0A 55 -11,-2.2 -11,-3.0 -2,-0.2 2,-0.2 -0.968 47.3-112.7-132.9 152.3 -1.5 25.3 11.3 85 111 A N E -C 72 0A 70 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.580 40.2-172.8 -77.9 135.4 -3.8 25.7 8.3 86 112 A V E -C 71 0A 6 -15,-2.7 -15,-1.7 -2,-0.2 2,-0.4 -0.841 21.0-143.9-123.9 168.1 -2.0 26.6 5.1 87 113 A Q E -C 70 0A 58 -2,-0.3 2,-0.4 -17,-0.2 -17,-0.2 -0.994 13.6-167.6-134.2 119.4 -2.8 27.6 1.5 88 114 A F E -C 69 0A 2 -19,-2.9 -19,-3.1 -2,-0.4 2,-0.4 -0.917 9.5-152.4-109.4 136.7 -0.7 26.4 -1.4 89 115 A N E -CD 68 100A 50 11,-0.6 11,-3.5 -2,-0.4 2,-0.4 -0.954 8.9-168.8-115.2 130.5 -1.1 28.0 -4.8 90 116 A F E -CD 67 99A 1 -23,-2.4 -23,-2.1 -2,-0.4 2,-0.4 -0.920 3.5-174.2-119.4 140.5 -0.4 26.2 -8.1 91 117 A V E -CD 66 98A 32 7,-3.0 7,-2.4 -2,-0.4 2,-0.3 -0.996 22.1-133.1-134.2 125.1 -0.2 27.8 -11.5 92 118 A K E + D 0 97A 72 -27,-0.6 5,-0.2 -2,-0.4 -2,-0.0 -0.677 32.7 163.6 -81.5 138.0 0.2 25.8 -14.7 93 119 A E S S+ 0 0 82 3,-1.5 -1,-0.1 -2,-0.3 4,-0.1 0.686 72.1 9.1-121.8 -49.3 2.9 27.3 -17.0 94 120 A D S S- 0 0 107 2,-0.5 3,-0.1 0, 0.0 -2,-0.0 -0.391 130.1 -55.8-135.1 59.2 4.1 24.7 -19.7 95 121 A G S S+ 0 0 73 1,-0.2 2,-0.3 0, 0.0 -3,-0.1 0.763 117.5 80.5 76.5 30.7 1.5 21.8 -19.4 96 122 A M S S- 0 0 96 -5,-0.0 -3,-1.5 2,-0.0 2,-0.7 -0.947 84.3-105.4-161.6 143.4 2.1 21.1 -15.7 97 123 A W E - D 0 92A 28 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.3 -0.672 40.0-165.8 -74.9 109.7 0.9 22.6 -12.3 98 124 A K E - D 0 91A 42 -7,-2.4 -7,-3.0 -2,-0.7 2,-0.3 -0.828 23.4-109.7-100.0 138.9 3.9 24.5 -10.9 99 125 A L E -aD 23 90A 0 -77,-2.8 -75,-2.4 -2,-0.4 2,-1.3 -0.536 14.5-140.2 -72.1 127.9 4.0 25.6 -7.2 100 126 A D E - D 0 89A 59 -11,-3.5 -11,-0.6 -2,-0.3 2,-0.1 -0.750 35.5-146.6 -85.4 87.7 3.7 29.4 -6.5 101 127 A W + 0 0 7 -2,-1.3 2,-0.3 -77,-0.1 -70,-0.1 -0.419 30.7 159.7 -69.6 135.9 6.3 29.3 -3.7 102 128 A D > - 0 0 36 -2,-0.1 3,-2.1 -66,-0.0 4,-0.3 -0.861 57.9 -88.1-144.7 168.2 6.0 31.6 -0.7 103 129 A H G >> S+ 0 0 5 1,-0.3 4,-2.0 -2,-0.3 3,-1.0 0.638 117.4 73.7 -64.1 -9.6 7.5 31.4 2.9 104 130 A S G 34 S+ 0 0 16 6,-0.3 -1,-0.3 1,-0.3 7,-0.1 0.554 81.2 70.4 -78.3 -10.1 4.5 29.3 4.1 105 131 A V G <4 S+ 0 0 7 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.790 110.6 34.5 -71.6 -26.7 6.0 26.4 2.2 106 132 A I T <4 S+ 0 0 2 -3,-1.0 -2,-0.2 1,-0.3 -3,-0.1 0.928 138.5 6.9 -89.2 -62.3 8.7 26.5 5.0 107 133 A I S >< S- 0 0 0 -4,-2.0 3,-2.6 3,-0.0 -1,-0.3 -0.995 86.7-112.1-127.0 122.0 6.7 27.6 8.1 108 134 A P T 3 S+ 0 0 0 0, 0.0 3,-0.1 0, 0.0 -22,-0.1 -0.334 106.1 18.4 -57.7 122.0 2.8 27.8 7.9 109 135 A G T 3 S+ 0 0 3 1,-0.4 2,-0.1 -2,-0.1 -5,-0.1 0.236 94.4 133.4 100.3 -10.9 1.9 31.5 8.3 110 136 A M < - 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0 0 24 -3,-0.6 2,-0.8 -4,-0.3 -16,-0.3 0.964 35.5-159.2 49.6 58.1 22.2 29.2 90.7 437 463 A D >< - 0 0 2 -5,-2.4 4,-1.5 1,-0.2 -1,-0.2 -0.639 14.6-166.2 -78.1 108.8 23.0 26.9 93.7 438 464 A N H > S+ 0 0 28 -2,-0.8 4,-2.0 1,-0.2 -1,-0.2 0.825 84.7 57.0 -59.3 -43.1 24.5 23.6 92.4 439 465 A I H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.916 105.4 51.8 -62.4 -44.3 24.1 21.7 95.7 440 466 A F H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.920 112.1 43.9 -56.4 -53.3 20.3 22.4 95.9 441 467 A F H X S+ 0 0 0 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.811 111.6 54.2 -69.5 -26.2 19.6 21.1 92.3 442 468 A A H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 3,-0.2 0.958 111.3 46.1 -64.2 -47.7 21.8 18.1 92.9 443 469 A R H X S+ 0 0 68 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.861 108.3 55.4 -63.8 -38.1 19.8 17.3 96.0 444 470 A V H X S+ 0 0 2 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.859 113.0 43.4 -62.0 -38.1 16.5 17.9 94.0 445 471 A A H X S+ 0 0 0 -4,-1.6 4,-1.9 -3,-0.2 -2,-0.2 0.900 110.4 54.0 -75.1 -43.1 17.7 15.2 91.5 446 472 A L H < S+ 0 0 15 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.774 110.9 47.7 -61.3 -29.3 18.9 12.8 94.3 447 473 A E H < S+ 0 0 121 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.867 108.7 53.8 -78.4 -39.9 15.4 13.0 95.9 448 474 A L H < S- 0 0 7 -4,-1.5 4,-0.5 -5,-0.2 -2,-0.2 0.852 104.5-142.5 -58.5 -39.7 13.6 12.4 92.5 449 475 A G X - 0 0 26 -4,-1.9 4,-1.6 3,-0.1 5,-0.1 -0.089 26.8 -78.8 87.9 165.4 15.7 9.3 92.0 450 476 A S H > S+ 0 0 29 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.947 127.7 51.1 -63.5 -50.9 17.1 8.1 88.6 451 477 A K H > S+ 0 0 162 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.800 114.4 42.1 -58.3 -41.2 13.7 6.6 87.3 452 478 A K H > S+ 0 0 98 -4,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.820 116.1 48.7 -79.6 -31.5 11.7 9.8 88.0 453 479 A F H X S+ 0 0 0 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.969 114.4 46.3 -68.0 -51.9 14.4 12.1 86.7 454 480 A E H X S+ 0 0 45 -4,-3.2 4,-1.4 1,-0.2 -2,-0.2 0.840 117.4 44.6 -51.1 -47.5 14.8 9.9 83.5 455 481 A K H X S+ 0 0 134 -4,-1.6 4,-2.0 -5,-0.2 -1,-0.2 0.913 111.6 52.0 -67.0 -46.5 10.9 9.9 83.1 456 482 A G H X S+ 0 0 6 -4,-2.5 4,-0.9 2,-0.2 -2,-0.2 0.730 107.7 51.9 -63.6 -28.1 10.5 13.6 83.9 457 483 A M H X>S+ 0 0 0 -4,-1.8 5,-1.9 2,-0.2 4,-0.7 0.914 109.8 49.3 -74.0 -43.3 13.1 14.5 81.2 458 484 A K H ><5S+ 0 0 94 -4,-1.4 3,-0.7 1,-0.2 -2,-0.2 0.844 106.9 56.6 -59.8 -39.7 11.2 12.4 78.6 459 485 A K H 3<5S+ 0 0 82 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.823 104.3 52.4 -63.2 -33.7 8.0 14.1 79.7 460 486 A L H 3<5S- 0 0 4 -4,-0.9 -1,-0.2 -3,-0.4 -2,-0.2 0.657 125.7-104.9 -76.4 -16.6 9.6 17.5 78.8 461 487 A G T X<5S+ 0 0 0 -3,-0.7 3,-1.1 -4,-0.7 2,-0.4 0.283 70.5 148.6 108.5 -3.9 10.5 16.1 75.4 462 488 A V T 3 S- 0 0 93 -3,-0.4 4,-1.5 1,-0.1 5,-0.1 -0.575 72.0-146.6 -74.9 128.0 25.0 6.2 89.0 485 511 A E H > S+ 0 0 62 -2,-0.3 4,-1.6 2,-0.2 -1,-0.1 0.845 96.3 46.7 -59.8 -46.7 24.1 8.4 92.0 486 512 A I H > S+ 0 0 40 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.875 111.3 50.8 -66.7 -45.5 26.9 11.1 91.4 487 513 A L H > S+ 0 0 24 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.851 111.4 50.1 -61.5 -35.6 26.1 11.4 87.7 488 514 A L H X S+ 0 0 6 -4,-1.5 4,-0.8 2,-0.2 -2,-0.2 0.856 110.3 48.3 -68.6 -42.0 22.5 12.0 88.6 489 515 A A H >< S+ 0 0 0 -4,-1.6 3,-0.5 2,-0.2 4,-0.4 0.924 114.7 46.8 -65.6 -41.6 23.4 14.6 91.2 490 516 A D H >X>S+ 0 0 19 -4,-2.6 5,-2.6 1,-0.2 3,-1.3 0.881 108.0 54.9 -63.3 -47.8 25.6 16.3 88.5 491 517 A S H 3<5S+ 0 0 0 -4,-2.4 -1,-0.2 4,-0.3 -2,-0.2 0.653 95.4 71.1 -60.9 -23.1 22.8 16.0 85.9 492 518 A G T <<5S+ 0 0 0 -4,-0.8 -109,-0.3 -3,-0.5 -1,-0.3 0.779 112.7 25.1 -64.3 -31.1 20.5 17.9 88.3 493 519 A Y T <45S- 0 0 5 -3,-1.3 -113,-0.3 -4,-0.4 -2,-0.2 0.323 125.6 -90.0-118.9 8.1 22.5 21.2 87.8 494 520 A G T <5S+ 0 0 10 -4,-0.6 -118,-0.4 -115,-0.2 -3,-0.2 0.718 95.5 112.5 92.0 28.3 23.9 20.5 84.2 495 521 A Q < + 0 0 115 -5,-2.6 -4,-0.3 -8,-0.1 -5,-0.1 0.228 62.9 84.7-108.1 4.2 27.3 18.8 85.0 496 522 A G S S- 0 0 20 -6,-0.5 -18,-0.1 -120,-0.1 -8,-0.1 0.212 102.2 -78.4 -88.0-152.7 26.1 15.4 83.6 497 523 A E S S+ 0 0 59 -20,-0.4 2,-0.4 -10,-0.1 -19,-0.0 0.008 78.6 135.9-102.0 21.4 26.0 13.8 80.1 498 524 A I - 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0 0 6 -3,-1.3 2,-0.6 -5,-0.2 -16,-0.3 0.886 34.3-160.0 44.9 50.6 -32.8 44.0 73.2 1074 463 B D >< - 0 0 0 -5,-1.4 4,-1.4 1,-0.2 -1,-0.2 -0.503 18.0-165.8 -72.1 110.5 -35.4 46.2 75.0 1075 464 B N H > S+ 0 0 5 -2,-0.6 4,-1.5 1,-0.2 -1,-0.2 0.852 87.9 53.2 -60.6 -43.3 -36.0 49.5 73.0 1076 465 B I H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.904 104.7 55.9 -62.5 -45.0 -37.8 51.2 76.0 1077 466 B F H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.909 112.2 40.4 -54.3 -50.4 -35.0 50.5 78.4 1078 467 B F H X S+ 0 0 0 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.751 110.9 57.9 -75.8 -21.6 -32.3 52.2 76.2 1079 468 B A H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.887 109.4 46.5 -67.3 -40.7 -34.8 55.1 75.4 1080 469 B R H X S+ 0 0 67 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.915 108.8 53.9 -65.0 -48.3 -35.0 55.6 79.2 1081 470 B V H X S+ 0 0 1 -4,-2.0 4,-1.3 1,-0.2 -2,-0.2 0.851 111.6 46.9 -56.4 -37.9 -31.2 55.5 79.5 1082 471 B A H X S+ 0 0 0 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.921 112.8 46.4 -72.3 -46.1 -30.9 58.2 76.8 1083 472 B L H < S+ 0 0 40 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.868 110.9 54.3 -60.7 -40.9 -33.5 60.5 78.4 1084 473 B E H < S+ 0 0 106 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.834 111.6 45.1 -59.5 -41.1 -31.9 60.0 81.8 1085 474 B L H X S- 0 0 8 -4,-1.3 4,-0.6 -5,-0.2 -1,-0.2 0.783 104.8-147.7 -71.9 -35.5 -28.5 61.2 80.3 1086 475 B G H X - 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