==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 03-FEB-12 4DKI . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 2'; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR A.L.LOVERING,M.C.GRETES,N.C.J.STRYNADKA . 1275 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 58548.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 883 69.3 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 . 259 20.3 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 . 2 0.2 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 . 105 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 140 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 293 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 2.5 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 7 5 2 8 5 6 2 5 1 0 1 2 2 0 0 0 0 0 0 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 . 9 6 0 5 4 3 6 2 3 0 2 1 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 25 A S 0 0 110 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 134.2 -0.9 11.8 -13.2 2 26 A K - 0 0 167 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.202 360.0 -56.8-140.2 -2.2 -4.4 12.6 -11.8 3 27 A D S >> S+ 0 0 45 96,-0.0 3,-0.9 0, 0.0 4,-0.9 0.215 102.3 140.0 120.1 21.1 -3.1 15.9 -10.4 4 28 A K H >> + 0 0 87 1,-0.2 4,-2.8 2,-0.2 3,-0.6 0.869 55.3 72.3 -51.8 -45.2 -0.4 13.8 -8.5 5 29 A E H 3> S+ 0 0 71 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.766 95.9 50.8 -40.0 -46.1 2.4 16.5 -9.3 6 30 A I H <> S+ 0 0 0 -3,-0.9 4,-1.9 2,-0.2 -1,-0.3 0.920 114.4 42.9 -60.5 -52.7 0.8 18.9 -6.7 7 31 A N H S+ 0 0 4 -4,-1.4 5,-2.4 2,-0.2 -2,-0.2 0.792 106.1 53.8 -68.7 -29.8 8.7 17.0 -1.1 13 37 A I H ><5S+ 0 0 4 -4,-1.3 3,-1.2 2,-0.2 -2,-0.2 0.934 113.1 42.3 -68.0 -44.6 7.9 19.8 1.4 14 38 A E H 3<5S+ 0 0 40 -4,-1.8 40,-0.5 1,-0.2 -2,-0.2 0.925 113.0 54.7 -62.6 -46.4 7.1 17.1 4.1 15 39 A D T 3<5S- 0 0 120 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.342 107.3-127.6 -70.0 0.7 10.3 15.2 2.9 16 40 A K T < 5 + 0 0 75 -3,-1.2 2,-1.1 1,-0.2 -3,-0.2 0.797 59.3 149.0 50.5 33.2 12.5 18.3 3.4 17 41 A N >>< + 0 0 69 -5,-2.4 4,-1.8 1,-0.2 3,-1.3 -0.531 17.3 172.6 -93.6 60.4 13.7 17.7 -0.2 18 42 A F H 3> S+ 0 0 31 -2,-1.1 4,-2.5 1,-0.3 -1,-0.2 0.739 70.7 56.3 -45.7 -34.2 14.2 21.5 -0.7 19 43 A K H 3> S+ 0 0 83 2,-0.2 4,-3.3 1,-0.2 -1,-0.3 0.859 105.0 50.3 -71.3 -37.8 15.8 21.0 -4.2 20 44 A Q H <> S+ 0 0 73 -3,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.912 111.0 50.9 -65.7 -39.9 12.8 19.0 -5.6 21 45 A V H < S+ 0 0 5 -4,-1.8 4,-0.2 2,-0.2 -2,-0.2 0.965 111.6 47.7 -58.9 -50.4 10.6 21.9 -4.3 22 46 A Y H >< S+ 0 0 42 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.944 114.1 45.2 -54.6 -55.5 13.1 24.4 -6.1 23 47 A K H 3< S+ 0 0 114 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.836 113.2 52.3 -56.6 -35.2 12.9 22.3 -9.4 24 48 A D T 3< S+ 0 0 34 -4,-2.5 77,-2.2 -5,-0.2 -1,-0.3 0.270 92.5 108.5 -84.2 6.1 9.1 22.0 -9.0 25 49 A S B < S-a 101 0A 2 -3,-1.8 77,-0.2 75,-0.3 67,-0.1 -0.516 77.2 -95.1 -89.2 155.1 8.6 25.9 -8.6 26 50 A S > - 0 0 0 75,-2.9 4,-2.8 -2,-0.2 5,-0.2 -0.283 33.0-118.9 -62.4 147.6 7.1 28.5 -11.0 27 51 A Y H > S+ 0 0 166 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.898 114.3 47.3 -53.4 -48.0 9.6 30.4 -13.2 28 52 A I H > S+ 0 0 91 2,-0.2 4,-3.1 1,-0.2 3,-0.4 0.960 116.8 40.3 -59.1 -60.7 8.6 33.8 -11.5 29 53 A S H > S+ 0 0 4 1,-0.2 4,-1.9 2,-0.2 5,-0.5 0.850 113.7 55.7 -58.4 -41.9 8.7 32.6 -7.9 30 54 A K H X S+ 0 0 51 -4,-2.8 4,-0.9 1,-0.2 -1,-0.2 0.806 118.4 33.8 -58.9 -39.7 12.0 30.5 -8.6 31 55 A S H < S+ 0 0 74 -4,-1.5 -2,-0.2 -3,-0.4 -1,-0.2 0.833 113.1 60.0 -88.7 -34.5 13.7 33.7 -9.9 32 56 A D H < S+ 0 0 124 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.831 124.9 18.2 -59.3 -38.9 11.9 36.2 -7.5 33 57 A N H < S- 0 0 46 -4,-1.9 4,-0.4 -5,-0.1 -3,-0.2 0.798 102.0-144.4-101.8 -46.6 13.4 34.3 -4.3 34 58 A G >X - 0 0 22 -4,-0.9 4,-1.6 -5,-0.5 3,-0.9 0.373 27.7 -74.4 86.3 145.5 16.3 32.3 -5.7 35 59 A E H 3>>S+ 0 0 77 1,-0.2 4,-2.2 2,-0.2 5,-0.5 0.715 124.8 51.8 -33.9 -54.7 17.9 28.9 -5.0 36 60 A V H 3>>S+ 0 0 75 1,-0.2 5,-2.0 3,-0.2 4,-1.6 0.898 112.0 47.3 -59.7 -43.6 19.7 29.8 -1.6 37 61 A E H <45S+ 0 0 53 -3,-0.9 -2,-0.2 -4,-0.4 -1,-0.2 0.912 118.6 40.0 -65.1 -41.2 16.4 31.3 -0.1 38 62 A M H <5S+ 0 0 2 -4,-1.6 -2,-0.2 3,-0.1 -1,-0.2 0.726 133.5 18.6 -80.5 -27.6 14.3 28.3 -1.2 39 63 A T H X5S+ 0 0 1 -4,-2.2 4,-0.7 -5,-0.2 -3,-0.2 0.742 128.8 38.3-115.3 -38.4 16.8 25.5 -0.4 40 64 A E H X S+ 0 0 2 0, 0.0 4,-3.3 0, 0.0 5,-0.2 0.913 104.4 55.4 -57.7 -41.7 14.9 26.2 5.2 43 67 A I H X S+ 0 0 98 -4,-0.7 4,-2.3 2,-0.2 -2,-0.2 0.888 110.9 44.8 -53.8 -46.3 17.9 24.0 6.4 44 68 A K H X S+ 0 0 95 -4,-1.3 4,-3.2 2,-0.2 -1,-0.2 0.966 115.8 44.7 -64.3 -54.8 19.0 26.8 8.8 45 69 A I H X S+ 0 0 1 -4,-2.4 4,-1.8 1,-0.2 5,-0.2 0.921 115.1 49.9 -54.2 -50.5 15.5 27.6 10.2 46 70 A Y H X>S+ 0 0 11 -4,-3.3 4,-2.0 -5,-0.2 5,-1.7 0.896 113.3 43.6 -60.2 -42.6 14.8 23.9 10.6 47 71 A N H <5S+ 0 0 136 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.932 111.4 56.2 -67.1 -43.7 18.0 23.2 12.4 48 72 A S H <5S+ 0 0 16 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.801 118.0 33.9 -53.6 -37.7 17.5 26.4 14.5 49 73 A L H <5S- 0 0 2 -4,-1.8 31,-1.1 -5,-0.2 32,-0.6 0.678 108.6-121.8 -91.7 -28.1 14.0 25.1 15.6 50 74 A G T <5 - 0 0 16 -4,-2.0 30,-0.5 -5,-0.2 2,-0.4 0.956 34.0-163.6 80.0 60.1 14.9 21.4 15.8 51 75 A V E < +B 79 0A 16 -5,-1.7 28,-0.2 28,-0.2 -1,-0.2 -0.626 20.7 168.3 -81.9 124.8 12.3 20.0 13.3 52 76 A K E + 0 0 106 26,-3.1 2,-0.4 -2,-0.4 -1,-0.2 0.848 64.2 10.6-100.6 -52.4 11.7 16.3 13.5 53 77 A D E -B 78 0A 95 25,-0.6 25,-3.2 2,-0.0 2,-0.4 -0.999 55.0-164.0-137.4 137.4 8.6 15.6 11.3 54 78 A I E -B 77 0A 8 -40,-0.5 2,-0.3 -2,-0.4 23,-0.2 -0.928 9.7-178.4-114.1 138.5 6.5 17.7 8.9 55 79 A N E -B 76 0A 66 21,-2.4 21,-2.6 -2,-0.4 2,-0.9 -0.943 13.2-167.6-142.3 114.0 3.0 16.6 7.9 56 80 A I E +B 75 0A 1 -2,-0.3 19,-0.2 19,-0.2 3,-0.2 -0.872 32.4 165.7-103.4 91.8 0.8 18.6 5.4 57 81 A Q E +B 74 0A 81 17,-1.7 17,-3.3 -2,-0.9 -2,-0.0 -0.499 42.1 44.7-103.7 173.2 -2.6 16.9 5.9 58 82 A D E S- 0 0 113 15,-0.2 2,-1.0 1,-0.2 -1,-0.2 0.837 72.5-165.7 56.6 42.3 -6.3 17.7 5.0 59 83 A R E - 0 0 57 -3,-0.2 2,-0.6 14,-0.1 14,-0.2 -0.439 8.0-172.2 -66.2 93.2 -5.2 18.7 1.4 60 84 A K E -B 72 0A 149 12,-3.7 12,-3.0 -2,-1.0 2,-0.4 -0.794 6.6-163.3 -88.3 113.9 -8.2 20.6 -0.1 61 85 A I E +B 71 0A 60 -2,-0.6 2,-0.3 10,-0.2 10,-0.2 -0.909 14.1 169.7-105.0 131.0 -7.5 21.2 -3.8 62 86 A K E -B 70 0A 140 8,-2.3 8,-2.4 -2,-0.4 2,-0.3 -0.957 26.9-132.1-136.6 152.5 -9.6 23.8 -5.8 63 87 A K E +B 69 0A 170 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.755 27.7 162.4-103.1 151.7 -9.4 25.5 -9.2 64 88 A V E + 0 0 114 4,-2.1 2,-0.3 1,-0.6 5,-0.2 0.478 67.9 13.6-138.7 -30.9 -9.8 29.3 -9.7 65 89 A S E > S-B 68 0A 62 3,-1.7 3,-1.1 1,-0.0 -1,-0.6 -0.874 82.4 -99.6-142.3 169.4 -8.3 30.1 -13.1 66 90 A K T 3 S+ 0 0 179 -2,-0.3 -1,-0.0 1,-0.3 3,-0.0 0.809 129.0 27.9 -61.0 -33.6 -7.3 28.1 -16.2 67 91 A N T 3 S+ 0 0 84 26,-0.1 27,-1.4 1,-0.0 2,-0.3 -0.066 112.8 81.9-119.0 29.3 -3.7 28.3 -15.0 68 92 A K E < +BC 65 93A 118 -3,-1.1 -4,-2.1 25,-0.2 -3,-1.7 -0.969 44.3 172.1-143.8 125.8 -4.3 28.6 -11.2 69 93 A K E -BC 63 92A 33 23,-2.3 23,-3.3 -2,-0.3 2,-0.4 -0.998 17.3-150.4-132.4 131.5 -5.0 25.9 -8.5 70 94 A R E -BC 62 91A 87 -8,-2.4 -8,-2.3 -2,-0.3 2,-0.6 -0.883 2.6-158.3-106.8 134.2 -5.2 26.5 -4.7 71 95 A V E -BC 61 90A 0 19,-3.1 19,-2.0 -2,-0.4 2,-0.6 -0.907 4.6-168.8-113.7 107.1 -4.3 23.9 -2.0 72 96 A D E +BC 60 89A 28 -12,-3.0 -12,-3.7 -2,-0.6 2,-0.2 -0.832 29.4 138.4 -95.2 122.8 -5.8 24.5 1.4 73 97 A A E - C 0 88A 0 15,-0.8 15,-2.6 -2,-0.6 2,-0.6 -0.845 54.6 -93.7-148.3-178.2 -4.2 22.1 4.1 74 98 A Q E -BC 57 87A 35 -17,-3.3 -17,-1.7 -2,-0.2 2,-0.8 -0.928 28.7-154.8-110.3 106.1 -2.8 21.8 7.7 75 99 A Y E -BC 56 86A 0 11,-2.5 11,-1.7 -2,-0.6 2,-0.6 -0.728 16.1-171.7 -82.6 108.3 1.0 22.4 7.9 76 100 A K E -BC 55 85A 67 -21,-2.6 -21,-2.4 -2,-0.8 2,-0.5 -0.943 4.0-172.9-107.9 114.7 2.0 20.4 11.0 77 101 A I E -BC 54 84A 1 7,-2.1 7,-2.1 -2,-0.6 2,-0.7 -0.950 12.8-152.7-111.1 116.9 5.7 20.9 12.2 78 102 A K E +BC 53 83A 105 -25,-3.2 -26,-3.1 -2,-0.5 -25,-0.6 -0.777 30.6 170.2 -88.4 112.3 7.0 18.8 15.1 79 103 A T E -B 51 0A 8 3,-0.9 -28,-0.2 -2,-0.7 -29,-0.2 -0.761 49.8-112.5-121.0 169.3 9.8 20.8 16.8 80 104 A N S S+ 0 0 119 -31,-1.1 -30,-0.1 -30,-0.5 3,-0.1 0.748 121.7 48.3 -69.4 -26.6 12.0 20.7 20.0 81 105 A Y S S- 0 0 67 -32,-0.6 2,-0.3 1,-0.4 -1,-0.2 0.685 128.4 -89.0 -86.4 -19.8 10.1 23.8 21.3 82 106 A G - 0 0 21 208,-0.1 -3,-0.9 2,-0.0 -1,-0.4 -0.831 59.7 -30.5 140.5-174.2 6.8 22.1 20.5 83 107 A N E -C 78 0A 89 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.465 35.1-156.6 -85.6 147.4 4.2 21.6 17.8 84 108 A I E +C 77 0A 3 -7,-2.1 -7,-2.1 -2,-0.2 2,-0.4 -0.982 17.4 171.5-113.1 121.7 3.2 24.0 15.0 85 109 A D E +C 76 0A 98 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.901 18.5 146.6-137.9 102.1 -0.3 23.3 13.7 86 110 A R E -C 75 0A 63 -11,-1.7 -11,-2.5 -2,-0.4 2,-0.3 -0.997 49.9-105.7-143.2 148.5 -1.5 26.0 11.2 87 111 A N E -C 74 0A 59 -2,-0.3 -13,-0.2 -13,-0.2 2,-0.2 -0.561 40.5-168.9 -75.2 129.4 -3.6 26.4 8.1 88 112 A V E -C 73 0A 5 -15,-2.6 -15,-0.8 -2,-0.3 2,-0.3 -0.571 15.6-153.0-108.9 177.0 -1.6 26.8 4.9 89 113 A Q E -C 72 0A 56 -17,-0.2 2,-0.5 -2,-0.2 -17,-0.2 -0.897 9.4-165.4-156.6 113.2 -2.5 27.8 1.3 90 114 A F E -C 71 0A 2 -19,-2.0 -19,-3.1 -2,-0.3 2,-0.6 -0.954 8.6-152.2-108.4 125.3 -0.3 26.6 -1.5 91 115 A N E -CD 70 102A 54 11,-0.5 11,-3.5 -2,-0.5 2,-0.3 -0.901 11.5-168.1-105.1 116.7 -0.8 28.4 -4.8 92 116 A F E -CD 69 101A 3 -23,-3.3 -23,-2.3 -2,-0.6 2,-0.3 -0.826 1.3-162.1-102.7 144.4 0.0 26.3 -7.9 93 117 A V E -CD 68 100A 25 7,-3.6 7,-3.9 -2,-0.3 2,-0.6 -0.946 23.4-115.5-125.3 146.2 0.3 27.8 -11.5 94 118 A K E + D 0 99A 92 -27,-1.4 2,-0.4 -2,-0.3 5,-0.2 -0.748 36.3 176.0 -85.3 118.1 0.2 26.0 -14.9 95 119 A E E > - D 0 98A 39 3,-2.7 3,-1.3 -2,-0.6 -2,-0.0 -0.985 64.1 -36.2-128.7 117.5 3.6 26.3 -16.7 96 120 A D T 3 S- 0 0 152 -2,-0.4 2,-0.4 1,-0.3 -1,-0.1 0.802 124.5 -36.6 30.5 64.1 4.1 24.5 -20.1 97 121 A G T 3 S+ 0 0 71 1,-0.1 -1,-0.3 0, 0.0 2,-0.2 -0.291 125.2 73.8 98.7 -48.0 2.1 21.4 -19.4 98 122 A M E < S- D 0 95A 66 -3,-1.3 -3,-2.7 -2,-0.4 2,-0.4 -0.666 82.5-107.4-102.5 157.8 2.9 20.8 -15.7 99 123 A W E - D 0 94A 39 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.709 34.5-162.4 -83.4 125.8 1.7 22.5 -12.5 100 124 A K E - D 0 93A 33 -7,-3.9 -7,-3.6 -2,-0.4 2,-0.4 -0.869 21.1-112.3-111.7 143.9 4.4 24.6 -10.8 101 125 A L E -aD 25 92A 1 -77,-2.2 -75,-2.9 -2,-0.3 2,-1.8 -0.618 13.3-138.7 -74.8 129.1 4.4 25.9 -7.2 102 126 A D E - D 0 91A 59 -11,-3.5 -11,-0.5 -2,-0.4 -1,-0.1 -0.706 38.4-145.6 -85.9 85.0 4.0 29.6 -6.7 103 127 A W + 0 0 5 -2,-1.8 2,-0.3 -77,-0.1 -65,-0.0 -0.265 30.4 163.1 -57.6 139.0 6.7 29.4 -4.0 104 128 A D > - 0 0 47 -66,-0.1 3,-2.2 9,-0.0 4,-0.3 -0.930 54.6 -91.6-152.5 157.8 6.3 31.7 -1.0 105 129 A H G >> S+ 0 0 10 1,-0.3 4,-1.9 -2,-0.3 3,-1.3 0.629 116.0 73.2 -50.0 -21.2 7.8 31.7 2.6 106 130 A S G 34 S+ 0 0 18 6,-0.4 -1,-0.3 1,-0.3 7,-0.1 0.457 81.4 71.3 -74.2 -4.1 4.8 29.7 4.0 107 131 A V G <4 S+ 0 0 8 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.749 109.3 35.8 -77.7 -26.1 6.3 26.6 2.2 108 132 A I T <4 S+ 0 0 2 -3,-1.3 -2,-0.2 1,-0.3 -3,-0.1 0.940 140.2 3.9 -88.1 -64.5 9.0 26.9 5.0 109 133 A I S >< S- 0 0 0 -4,-1.9 3,-2.5 4,-0.1 -1,-0.3 -0.996 85.2-112.3-125.5 123.7 6.8 28.1 8.0 110 134 A P T 3 S+ 0 0 0 0, 0.0 3,-0.1 0, 0.0 -22,-0.1 -0.344 106.0 18.9 -57.5 115.8 3.0 28.4 7.7 111 135 A G T 3 S+ 0 0 4 1,-0.4 -5,-0.1 -2,-0.2 718,-0.1 0.179 92.0 130.4 110.1 -18.1 2.2 32.1 7.9 112 136 A M < - 0 0 0 -3,-2.5 -1,-0.4 -7,-0.2 -6,-0.4 -0.382 33.6-173.4 -69.9 146.7 5.7 33.4 7.1 113 137 A Q > - 0 0 62 -8,-0.2 3,-0.5 1,-0.1 2,-0.1 -0.607 36.7 -72.1-122.5-175.8 6.0 36.1 4.4 114 138 A K T 3 S+ 0 0 142 1,-0.2 -1,-0.1 -2,-0.2 166,-0.1 -0.416 114.1 31.5 -77.2 161.1 9.0 37.7 2.7 115 139 A D T 3 S+ 0 0 94 1,-0.2 165,-2.8 164,-0.1 2,-0.2 0.819 99.5 103.9 58.7 37.3 11.1 40.1 4.8 116 140 A Q E < -E 279 0B 3 -3,-0.5 2,-0.3 163,-0.3 163,-0.2 -0.813 50.6-155.9-134.9 174.1 10.5 38.3 8.2 117 141 A S E -E 278 0B 17 161,-2.2 161,-2.7 -2,-0.2 2,-0.7 -0.984 25.4-106.2-153.4 156.1 12.5 36.0 10.4 118 142 A I E -E 277 0B 7 -2,-0.3 2,-0.4 159,-0.2 807,-0.2 -0.803 37.0-163.4 -91.9 113.9 11.9 33.3 13.1 119 143 A H E -E 276 0B 5 157,-2.0 157,-2.8 -2,-0.7 2,-0.6 -0.839 10.5-161.9-100.2 134.2 12.7 34.6 16.6 120 144 A I E -E 275 0B 20 -2,-0.4 2,-0.5 155,-0.2 155,-0.2 -0.965 17.1-172.7-113.6 112.3 13.3 32.4 19.6 121 145 A E E -E 274 0B 25 153,-3.6 153,-2.7 -2,-0.6 2,-0.3 -0.951 17.6-141.8-115.2 131.9 12.9 34.4 22.9 122 146 A N E -E 273 0B 92 -2,-0.5 2,-0.7 151,-0.2 151,-0.3 -0.677 10.6-148.8 -83.8 136.8 13.6 33.2 26.4 123 147 A L E -E 272 0B 40 149,-2.6 149,-3.2 -2,-0.3 2,-0.1 -0.929 23.2-136.7-110.4 97.4 11.1 34.5 29.0 124 148 A K - 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0 0 45 -2,-0.1 -185,-0.0 -184,-0.1 -184,-0.0 -0.979 27.9-101.5-151.8 154.1 37.4 30.9 46.3 352 376 A S > - 0 0 28 -2,-0.3 4,-1.8 1,-0.1 3,-0.2 -0.144 37.6-106.8 -66.5 167.9 41.0 29.5 46.5 353 377 A N H > S+ 0 0 134 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.945 122.2 57.3 -64.4 -42.9 42.0 26.6 48.8 354 378 A E H > S+ 0 0 172 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.780 106.9 48.6 -53.3 -39.0 43.7 29.2 51.0 355 379 A E H > S+ 0 0 77 2,-0.2 4,-0.6 -3,-0.2 -1,-0.2 0.921 115.0 42.8 -71.2 -46.6 40.4 31.1 51.4 356 380 A Y H X S+ 0 0 96 -4,-1.8 4,-1.6 1,-0.2 3,-0.3 0.779 112.4 54.9 -70.2 -29.5 38.4 27.9 52.3 357 381 A N H X S+ 0 0 66 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.832 99.5 61.3 -72.3 -32.9 41.2 26.7 54.6 358 382 A K H < S+ 0 0 165 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.751 110.8 40.9 -65.3 -23.1 41.0 30.1 56.5 359 383 A L H < S+ 0 0 39 -4,-0.6 8,-0.5 -3,-0.3 -2,-0.2 0.804 117.0 45.0 -92.8 -34.5 37.4 29.1 57.4 360 384 A T H < S+ 0 0 72 -4,-1.6 -2,-0.2 1,-0.2 -3,-0.2 0.838 114.5 50.0 -75.9 -37.0 37.9 25.4 58.2 361 385 A E S < S+ 0 0 142 -4,-2.6 -1,-0.2 -5,-0.1 2,-0.2 0.500 83.6 119.9 -78.8 -9.1 41.0 26.1 60.2 362 386 A D > - 0 0 70 -3,-0.2 3,-1.4 -5,-0.1 5,-0.1 -0.415 57.7-150.1 -65.4 130.1 39.3 28.9 62.3 363 387 A K T 3 S+ 0 0 141 1,-0.3 -1,-0.1 -2,-0.2 -4,-0.0 0.663 99.7 60.6 -69.4 -20.4 39.2 28.1 66.1 364 388 A K T 3 S- 0 0 90 -44,-0.0 -1,-0.3 -5,-0.0 -43,-0.2 0.412 101.1-139.8 -87.3 -0.4 35.9 30.1 66.2 365 389 A E X + 0 0 90 -3,-1.4 3,-0.7 1,-0.1 -2,-0.1 0.914 28.4 177.4 42.3 71.4 34.3 27.6 63.7 366 390 A P T 3 S+ 0 0 4 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.835 77.8 59.0 -73.1 -26.6 32.3 30.1 61.5 367 391 A L T 3 S+ 0 0 39 -8,-0.5 2,-0.5 -5,-0.1 -2,-0.1 0.610 85.4 101.1 -72.5 -16.1 31.0 27.2 59.2 368 392 A L S < S- 0 0 48 -3,-0.7 2,-1.5 -28,-0.1 3,-0.1 -0.631 72.5-139.6 -79.8 120.6 29.4 25.5 62.3 369 393 A N >> + 0 0 24 -2,-0.5 3,-0.9 1,-0.2 4,-0.8 -0.674 26.9 178.6 -82.0 90.8 25.6 26.1 62.5 370 394 A K T 34 S+ 0 0 10 -2,-1.5 3,-0.4 1,-0.2 -1,-0.2 0.828 73.6 57.4 -68.5 -32.5 25.6 26.6 66.3 371 395 A F T 34 S+ 0 0 0 1,-0.2 134,-0.4 -50,-0.2 -1,-0.2 0.489 105.3 53.5 -77.2 -4.4 21.9 27.3 66.6 372 396 A Q T <4 S+ 0 0 36 -3,-0.9 103,-3.0 102,-0.1 -1,-0.2 0.724 99.2 71.1 -97.3 -27.8 21.2 23.8 65.0 373 397 A I S < S- 0 0 44 -4,-0.8 2,-0.4 -3,-0.4 129,-0.1 -0.385 83.1-103.5 -93.2 165.4 23.2 21.6 67.3 374 398 A T + 0 0 37 129,-0.2 129,-0.3 102,-0.2 2,-0.2 -0.746 39.1 172.0 -91.2 138.4 23.0 20.5 71.0 375 399 A T B -S 502 0I 37 127,-3.1 127,-3.1 -2,-0.4 -5,-0.0 -0.812 45.9 -77.0-133.9 165.4 25.2 22.1 73.6 376 400 A S - 0 0 36 -2,-0.2 125,-0.2 125,-0.2 3,-0.1 -0.527 33.1-145.5 -68.1 134.8 25.2 21.8 77.5 377 401 A P > - 0 0 0 0, 0.0 3,-1.8 0, 0.0 4,-0.1 0.620 30.4-172.6 -76.0 -10.9 22.3 23.9 78.9 378 402 A G G > - 0 0 6 118,-0.5 3,-1.1 1,-0.3 4,-0.3 -0.288 66.4 -8.5 56.3-126.3 24.6 24.6 81.9 379 403 A S G > S+ 0 0 0 902,-1.4 3,-1.1 1,-0.2 4,-0.4 0.690 123.5 76.5 -78.9 -10.7 22.6 26.5 84.6 380 404 A T G X> S+ 0 0 0 -3,-1.8 3,-1.2 1,-0.3 4,-0.8 0.785 83.0 71.3 -65.0 -24.4 19.6 26.9 82.4 381 405 A Q H X> S+ 0 0 0 -3,-1.1 4,-2.1 1,-0.2 3,-0.6 0.873 80.6 74.6 -55.5 -40.7 19.0 23.2 83.3 382 406 A K H <> S+ 0 0 1 -3,-1.1 4,-1.8 -4,-0.3 -1,-0.2 0.775 92.7 52.3 -43.2 -41.9 18.1 24.4 86.8 383 407 A I H <> S+ 0 0 2 -3,-1.2 4,-1.8 -4,-0.4 -1,-0.3 0.944 108.8 49.1 -64.7 -44.6 14.7 25.7 85.5 384 408 A L H S+ 0 0 0 -4,-2.0 6,-1.3 2,-0.2 5,-1.0 0.915 111.1 45.6 -56.9 -50.4 10.2 18.9 91.0 390 414 A L H ><5S+ 0 0 6 -4,-2.6 3,-0.7 1,-0.2 -1,-0.2 0.886 113.9 49.7 -63.4 -40.2 7.1 21.1 91.1 391 415 A N H 3<5S+ 0 0 72 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.818 113.9 44.8 -64.5 -39.5 5.1 18.6 89.0 392 416 A N T 3<5S- 0 0 60 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.360 110.3-124.8 -87.5 1.3 6.2 15.6 91.2 393 417 A K T < 5S+ 0 0 180 -3,-0.7 -3,-0.2 -4,-0.3 -4,-0.1 0.382 83.2 116.4 65.4 2.9 5.4 17.8 94.3 394 418 A T S - 0 0 66 -2,-0.3 3,-2.2 150,-0.0 35,-0.4 -0.936 64.9 -84.5-160.5 171.9 7.4 23.8 96.5 397 421 A D T 3 S+ 0 0 103 1,-0.3 35,-0.2 -2,-0.3 34,-0.1 0.769 126.2 58.3 -54.4 -29.6 7.8 27.4 98.0 398 422 A K T 3 S+ 0 0 177 32,-0.1 2,-0.3 33,-0.0 -1,-0.3 0.570 82.4 109.1 -79.2 -10.8 8.2 25.7 101.4 399 423 A T < + 0 0 24 -3,-2.2 32,-0.8 2,-0.0 2,-0.3 -0.532 39.7 157.1 -74.1 129.2 11.3 23.7 100.3 400 424 A S E -T 430 0J 58 -2,-0.3 2,-0.4 30,-0.2 30,-0.3 -0.981 25.7-150.6-147.9 149.9 14.6 24.7 101.7 401 425 A Y E -T 429 0J 28 28,-2.1 28,-3.2 -2,-0.3 2,-0.6 -0.978 24.8-119.4-125.7 140.2 18.0 23.1 102.3 402 426 A K E -T 428 0J 140 -2,-0.4 2,-0.5 26,-0.2 26,-0.2 -0.651 41.4-177.2 -74.0 111.4 20.6 23.8 105.0 403 427 A I E +T 427 0J 1 24,-3.2 24,-1.7 -2,-0.6 2,-0.4 -0.953 8.3 174.2-123.5 113.5 23.5 24.8 102.9 404 428 A D - 0 0 94 -2,-0.5 3,-0.1 22,-0.2 22,-0.1 -0.980 45.3 -15.2-122.8 129.7 26.8 25.6 104.5 405 429 A G S S- 0 0 27 -2,-0.4 20,-0.2 1,-0.1 16,-0.1 -0.032 91.4 -54.1 80.0-174.9 30.1 26.4 102.7 406 430 A K S S+ 0 0 125 18,-0.1 15,-2.8 14,-0.1 2,-0.2 0.883 111.6 31.3 -65.4 -45.7 31.5 26.0 99.1 407 431 A G E -U 420 0K 27 13,-0.2 2,-0.3 -3,-0.1 13,-0.2 -0.652 53.2-179.3-120.8 172.9 30.9 22.3 98.7 408 432 A W E -U 419 0K 48 11,-1.1 11,-3.4 -2,-0.2 2,-0.3 -0.930 6.2-165.8-166.9 145.1 28.6 19.3 99.7 409 433 A Q - 0 0 46 -2,-0.3 3,-0.1 9,-0.2 9,-0.1 -0.938 21.9-134.1-133.8 150.8 28.3 15.5 99.1 410 434 A K S S- 0 0 97 -2,-0.3 2,-0.2 1,-0.2 -1,-0.2 0.999 81.9 -7.9 -66.6 -72.6 25.3 13.2 99.8 411 435 A D S > S- 0 0 65 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 -0.747 79.6 -96.3-122.1 163.6 26.9 10.2 101.5 412 436 A K G > S+ 0 0 186 1,-0.3 3,-2.5 -2,-0.2 -2,-0.0 0.661 108.7 83.8 -56.5 -20.3 30.6 9.2 102.1 413 437 A S G 3 S+ 0 0 95 1,-0.3 -1,-0.3 3,-0.1 3,-0.1 0.683 76.6 70.1 -59.3 -19.8 30.6 7.0 98.9 414 438 A W G X S- 0 0 17 -3,-1.6 3,-2.3 1,-0.2 2,-1.0 0.543 86.9-167.1 -72.5 -10.7 31.3 10.1 96.9 415 439 A G T < - 0 0 55 -3,-2.5 -1,-0.2 1,-0.3 -2,-0.0 -0.450 66.6 -10.7 62.2 -95.2 34.7 9.9 98.5 416 440 A G T 3 S+ 0 0 69 -2,-1.0 2,-0.3 -3,-0.1 -1,-0.3 0.403 105.9 108.3-115.8 -4.6 36.2 13.3 97.7 417 441 A Y < + 0 0 78 -3,-2.3 2,-0.3 -10,-0.0 -3,-0.1 -0.637 42.4 178.8 -80.6 138.1 33.8 14.7 95.2 418 442 A N - 0 0 62 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.990 33.2-120.8-136.4 139.8 31.6 17.6 96.3 419 443 A V E -U 408 0K 0 -11,-3.4 -11,-1.1 -2,-0.3 2,-0.4 -0.702 40.8-154.1 -76.1 124.9 29.0 19.6 94.4 420 444 A T E -U 407 0K 68 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.880 9.1-149.8-111.5 145.9 30.3 23.2 94.7 421 445 A R - 0 0 2 -15,-2.8 18,-0.1 -2,-0.4 3,-0.1 -0.821 8.1-149.1-110.1 148.4 28.4 26.5 94.6 422 446 A Y S S+ 0 0 173 16,-0.4 2,-0.8 -2,-0.3 -1,-0.1 0.967 89.1 49.5 -78.1 -59.5 29.8 29.9 93.3 423 447 A E S S- 0 0 81 14,-0.6 2,-1.1 15,-0.2 -1,-0.2 -0.762 83.1-146.8 -84.7 107.1 27.8 32.3 95.6 424 448 A V + 0 0 61 -2,-0.8 2,-0.7 -3,-0.1 -18,-0.1 -0.674 26.0 169.4 -82.7 100.7 28.2 31.0 99.2 425 449 A V - 0 0 44 -2,-1.1 2,-0.3 -20,-0.2 -22,-0.1 -0.925 22.1-151.7-111.6 101.4 25.0 31.8 101.0 426 450 A N + 0 0 100 -2,-0.7 2,-0.3 -22,-0.1 -22,-0.2 -0.630 56.1 34.9 -80.2 131.8 25.1 30.0 104.4 427 451 A G E S-T 403 0J 24 -24,-1.7 -24,-3.2 -2,-0.3 2,-0.7 -0.971 105.0 -6.7 132.8-146.0 21.8 29.0 106.0 428 452 A N E -T 402 0J 110 -2,-0.3 2,-0.6 -26,-0.2 -26,-0.2 -0.793 59.2-160.9 -95.3 112.1 18.4 27.8 104.6 429 453 A I E -T 401 0J 2 -28,-3.2 -28,-2.1 -2,-0.7 2,-0.2 -0.830 7.8-174.0 -98.3 117.4 18.2 27.9 100.9 430 454 A D E > -T 400 0J 67 -2,-0.6 4,-2.4 -30,-0.3 3,-0.4 -0.567 43.8 -96.8 -97.2 168.0 14.7 27.9 99.3 431 455 A L H > S+ 0 0 6 -32,-0.8 4,-2.9 -35,-0.4 5,-0.2 0.852 122.6 57.7 -55.1 -42.2 14.0 27.7 95.5 432 456 A K H > S+ 0 0 89 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.914 112.8 42.1 -53.8 -46.8 13.6 31.6 95.1 433 457 A Q H > S+ 0 0 44 -3,-0.4 4,-3.1 2,-0.2 5,-0.3 0.928 112.6 53.8 -63.6 -48.4 17.2 32.0 96.6 434 458 A A H X>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 4,-0.8 0.870 110.0 46.3 -55.7 -44.2 18.5 29.0 94.6 435 459 A I H <5S+ 0 0 2 -4,-2.9 3,-0.3 3,-0.2 -1,-0.2 0.911 115.0 49.5 -64.3 -44.1 17.3 30.6 91.3 436 460 A E H <5S+ 0 0 23 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.934 123.3 27.7 -59.6 -57.1 18.7 34.0 92.3 437 461 A S H <5S- 0 0 9 -4,-3.1 -14,-0.6 -5,-0.1 -15,-0.2 0.358 104.5-123.1 -90.8 6.3 22.2 32.8 93.3 438 462 A S T <5 - 0 0 1 -4,-0.8 2,-0.8 -3,-0.3 -16,-0.4 0.967 34.7-159.9 47.7 59.7 22.2 29.8 90.9 439 463 A D >< - 0 0 1 -5,-1.9 4,-1.8 1,-0.2 -1,-0.2 -0.671 17.5-170.3 -78.7 109.0 22.8 27.4 93.8 440 464 A N H > S+ 0 0 0 -2,-0.8 4,-3.0 2,-0.2 5,-0.2 0.887 86.9 54.2 -63.9 -43.5 24.3 24.1 92.4 441 465 A I H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.923 107.6 51.1 -58.6 -48.4 23.9 22.3 95.8 442 466 A F H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.908 115.5 40.4 -56.1 -50.3 20.2 23.2 96.0 443 467 A F H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.884 111.9 55.1 -70.7 -34.9 19.5 21.9 92.5 444 468 A A H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.951 112.0 46.7 -58.2 -46.6 21.7 18.8 92.9 445 469 A R H X S+ 0 0 59 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.815 107.2 55.1 -66.7 -32.2 19.6 18.2 96.1 446 470 A V H < S+ 0 0 3 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.964 110.9 47.6 -61.8 -49.1 16.3 18.8 94.2 447 471 A A H >X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 3,-1.0 0.819 112.3 47.8 -57.9 -44.3 17.4 16.1 91.7 448 472 A L H 3< S+ 0 0 11 -4,-2.0 3,-0.3 1,-0.3 -1,-0.2 0.935 105.7 56.4 -69.9 -42.0 18.4 13.6 94.4 449 473 A E T 3< S+ 0 0 115 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.193 110.8 50.6 -74.4 19.7 15.2 14.0 96.3 450 474 A L T <4 S- 0 0 8 -3,-1.0 4,-0.4 -5,-0.0 -1,-0.2 0.646 102.5-132.3-121.1 -43.9 13.5 13.0 93.0 451 475 A G X - 0 0 27 -4,-1.5 4,-2.0 -3,-0.3 5,-0.1 0.128 25.5 -86.1 94.1 148.6 15.3 9.8 91.9 452 476 A S H > S+ 0 0 36 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.871 125.5 48.7 -53.0 -46.7 16.8 8.8 88.5 453 477 A K H > S+ 0 0 165 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.914 112.5 45.5 -65.5 -44.9 13.5 7.4 87.2 454 478 A K H > S+ 0 0 115 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.810 116.9 48.3 -67.1 -31.2 11.3 10.4 88.1 455 479 A F H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 5,-0.2 0.990 112.9 43.5 -70.4 -62.6 14.0 12.7 86.7 456 480 A E H X S+ 0 0 57 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.840 118.7 48.7 -48.2 -41.4 14.6 10.9 83.3 457 481 A K H X S+ 0 0 156 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.937 111.3 47.8 -65.8 -50.6 10.8 10.7 83.2 458 482 A G H X S+ 0 0 7 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.839 112.0 49.4 -59.6 -41.0 10.3 14.4 84.0 459 483 A M H <>S+ 0 0 0 -4,-3.0 5,-2.3 2,-0.2 3,-0.4 0.933 113.1 47.2 -64.4 -45.7 12.9 15.5 81.4 460 484 A K H ><5S+ 0 0 126 -4,-2.0 3,-1.3 -5,-0.2 -2,-0.2 0.826 106.4 58.0 -64.0 -34.2 11.1 13.2 78.8 461 485 A K H 3<5S+ 0 0 76 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.838 103.2 54.0 -63.3 -35.6 7.7 14.7 79.9 462 486 A L T 3<5S- 0 0 3 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.415 129.5-102.2 -73.7 -7.0 9.2 18.2 78.9 463 487 A G T X 5 + 0 0 0 -3,-1.3 3,-0.8 1,-0.3 2,-0.3 0.549 69.7 154.8 91.2 12.1 10.0 16.7 75.5 464 488 A V T 3 S- 0 0 91 -3,-0.4 4,-2.1 1,-0.1 5,-0.1 -0.622 72.5-151.0 -73.9 116.7 24.9 7.1 89.2 487 511 A E H > S+ 0 0 77 -2,-0.5 4,-2.1 1,-0.2 -1,-0.1 0.784 97.2 55.8 -63.3 -29.3 23.8 9.5 92.0 488 512 A I H > S+ 0 0 50 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.924 107.3 49.2 -68.3 -43.4 26.7 11.9 91.2 489 513 A L H > S+ 0 0 21 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.943 111.8 49.5 -58.3 -48.1 25.4 12.1 87.5 490 514 A L H X S+ 0 0 4 -4,-2.1 4,-2.2 -6,-0.3 -1,-0.2 0.884 115.0 44.1 -54.4 -48.3 21.9 12.8 88.9 491 515 A A H X S+ 0 0 0 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.969 115.7 45.8 -61.7 -57.9 23.3 15.5 91.2 492 516 A D H <>S+ 0 0 21 -4,-3.1 5,-0.8 1,-0.2 6,-0.6 0.754 111.8 54.7 -57.7 -32.2 25.6 17.1 88.5 493 517 A S H ><5S+ 0 0 0 -4,-2.5 3,-2.5 4,-0.3 5,-0.3 0.982 93.9 68.5 -65.4 -56.2 22.6 16.9 86.0 494 518 A G H 3<5S+ 0 0 0 -4,-2.2 -109,-0.3 1,-0.3 -1,-0.2 0.664 115.5 25.2 -32.4 -39.5 20.3 18.9 88.3 495 519 A Y T 3<5S- 0 0 0 -4,-0.7 -1,-0.3 -3,-0.3 -113,-0.2 0.312 121.4 -91.2-116.9 6.2 22.4 22.1 87.8 496 520 A G T < 5S+ 0 0 0 -3,-2.5 -118,-0.5 -4,-0.5 -3,-0.2 0.022 96.8 105.3 113.6 -27.5 24.1 21.5 84.4 497 521 A Q S > - 0 0 0 -28,-0.4 4,-1.5 -129,-0.3 3,-1.1 -0.670 34.2-118.5 -82.3 135.7 19.8 22.7 71.3 504 528 A P H 3> S+ 0 0 0 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.815 112.8 60.0 -47.6 -37.2 19.0 26.4 72.4 505 529 A V H 3> S+ 0 0 1 -134,-0.4 4,-3.3 2,-0.2 5,-0.1 0.877 103.7 49.8 -60.2 -41.3 15.6 26.3 70.6 506 530 A Q H <> S+ 0 0 0 -3,-1.1 4,-2.5 2,-0.2 -1,-0.2 0.934 112.3 47.1 -66.6 -41.8 14.5 23.3 72.8 507 531 A I H X S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 3,-0.3 0.975 114.6 47.3 -58.0 -54.2 15.6 25.2 76.0 508 532 A L H X S+ 0 0 0 -4,-3.2 4,-2.2 1,-0.2 -2,-0.2 0.904 112.2 51.5 -49.8 -47.4 13.7 28.3 74.6 509 533 A S H X S+ 0 0 1 -4,-3.3 4,-0.7 2,-0.2 12,-0.3 0.840 111.5 45.2 -59.7 -41.2 10.7 26.1 73.8 510 534 A I H >< S+ 0 0 0 -4,-2.5 3,-0.7 -3,-0.3 -1,-0.2 0.900 112.8 50.5 -71.5 -42.2 10.6 24.6 77.3 511 535 A Y H >< S+ 0 0 1 -4,-3.0 3,-2.2 1,-0.2 4,-0.3 0.871 97.0 72.8 -61.7 -33.7 11.0 28.1 78.9 512 536 A S H >< S+ 0 0 3 -4,-2.2 3,-2.7 1,-0.3 4,-0.4 0.819 78.2 74.9 -47.5 -44.5 8.1 29.3 76.6 513 537 A A T <<>S+ 0 0 0 -4,-0.7 5,-3.0 -3,-0.7 3,-0.3 0.607 84.0 67.5 -42.9 -25.6 5.6 27.3 78.8 514 538 A L T < 5S+ 0 0 7 -3,-2.2 3,-0.3 1,-0.2 -1,-0.3 0.866 113.8 28.6 -66.6 -36.1 6.0 30.1 81.4 515 539 A E T < 5S+ 0 0 37 -3,-2.7 -2,-0.2 -4,-0.3 -1,-0.2 0.213 115.7 64.3-109.9 13.9 4.3 32.5 79.0 516 540 A N T > 5S- 0 0 18 -4,-0.4 3,-2.0 -3,-0.3 -1,-0.2 -0.187 118.8 -95.8-130.4 39.2 2.2 29.9 77.2 517 541 A N T 3 5S- 0 0 118 -3,-0.3 20,-0.2 1,-0.3 -3,-0.2 0.762 83.8 -53.5 48.3 39.4 -0.1 28.8 80.2 518 542 A G T 3 -M 302 0G 13 -224,-0.2 3,-0.8 1,-0.2 -224,-0.2 -0.855 64.6-146.9-100.6 135.2 7.5 28.9 58.2 527 551 A K T 3 S+ 0 0 42 -226,-2.6 -1,-0.2 -2,-0.5 -225,-0.1 0.878 101.7 62.6 -56.7 -39.7 4.4 31.1 58.4 528 552 A D T 3 S+ 0 0 120 -227,-0.4 -1,-0.2 -3,-0.1 2,-0.1 0.755 78.1 101.2 -55.9 -38.4 2.6 28.2 56.7 529 553 A T S < S- 0 0 42 -3,-0.8 2,-0.1 1,-0.1 -5,-0.1 -0.344 81.0-120.5 -56.7 120.2 3.2 25.8 59.7 530 554 A K - 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0 0 28 -2,-0.3 125,-0.2 125,-0.2 121,-0.1 -0.354 33.7-139.5 -59.3 127.1 -28.3 54.1 60.5 1021 401 B P > - 0 0 0 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 0.840 34.0-173.8 -55.7 -35.2 -26.9 52.3 63.6 1022 402 B G G > - 0 0 4 118,-0.5 3,-2.1 1,-0.2 4,-0.2 -0.366 62.0 -18.7 70.7-152.4 -30.3 50.9 64.6 1023 403 B S G > S+ 0 0 0 260,-1.6 3,-1.0 1,-0.3 -1,-0.2 0.568 126.1 77.9 -65.2 -5.8 -30.6 49.0 67.9 1024 404 B T G X> S+ 0 0 0 -3,-1.0 3,-1.5 1,-0.3 4,-0.6 0.777 80.2 71.9 -69.8 -26.4 -26.7 48.5 67.8 1025 405 B Q H X> S+ 0 0 0 -3,-2.1 4,-2.3 1,-0.3 3,-1.1 0.788 77.4 79.7 -55.7 -32.9 -26.8 52.2 69.0 1026 406 B K H <> S+ 0 0 2 -3,-1.0 4,-1.7 113,-0.3 -1,-0.3 0.755 89.7 51.3 -50.8 -32.3 -28.1 50.8 72.4 1027 407 B I H <> S+ 0 0 2 -3,-1.5 4,-2.2 -4,-0.2 -1,-0.3 0.854 110.8 49.3 -75.1 -31.6 -24.5 49.8 73.4 1028 408 B L H S+ 0 0 0 -4,-2.6 6,-1.6 2,-0.2 5,-0.7 0.773 113.5 51.1 -63.3 -34.3 -24.7 56.8 80.3 1034 414 B L H ><5S+ 0 0 4 -4,-2.5 3,-1.3 4,-0.2 -2,-0.2 0.931 113.3 44.8 -69.6 -45.1 -22.2 54.5 82.0 1035 415 B N H 3<5S+ 0 0 73 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.906 112.8 51.7 -60.9 -45.0 -19.5 57.2 81.7 1036 416 B N T 3<5S- 0 0 39 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.207 110.4-126.7 -77.6 11.4 -22.1 59.9 82.8 1037 417 B K T < 5S+ 0 0 176 -3,-1.3 -3,-0.2 1,-0.2 -4,-0.1 0.317 82.9 116.0 55.2 -2.0 -22.8 57.7 85.9 1038 418 B T S S- 0 0 49 -2,-0.3 3,-1.0 3,-0.1 35,-0.3 -0.875 71.6 -72.2-162.9-179.4 -24.8 51.1 86.6 1041 421 B D T 3 S+ 0 0 95 -2,-0.2 35,-0.1 1,-0.2 33,-0.0 0.493 127.7 52.3 -63.4 -6.4 -25.9 47.5 87.5 1042 422 B K T 3 S+ 0 0 138 32,-0.1 2,-0.2 33,-0.0 -1,-0.2 0.570 74.6 111.8-109.6 -16.5 -28.7 49.0 89.7 1043 423 B T < + 0 0 30 -3,-1.0 32,-0.6 2,-0.0 2,-0.3 -0.485 39.9 170.4 -66.1 123.7 -30.6 51.5 87.4 1044 424 B S E -R 1074 0X 52 -2,-0.2 2,-0.4 30,-0.2 30,-0.2 -0.947 19.9-158.1-143.3 119.5 -34.2 50.1 86.6 1045 425 B Y E -R 1073 0X 25 28,-1.5 28,-1.2 -2,-0.3 2,-0.6 -0.829 27.8-116.9 -98.4 131.2 -37.1 52.0 84.9 1046 426 B K E -R 1072 0X 167 -2,-0.4 2,-0.3 26,-0.2 26,-0.2 -0.590 38.9-177.0 -73.3 112.5 -40.7 50.7 85.5 1047 427 B I E +R 1071 0X 7 24,-2.3 24,-3.0 -2,-0.6 2,-0.3 -0.887 15.6 166.6-117.5 144.2 -42.3 49.5 82.2 1048 428 B D - 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0 0 48 -2,-0.2 2,-0.8 -9,-0.1 -9,-0.2 -0.980 40.1-109.2-142.0 149.3 -45.2 57.2 71.9 1063 443 B V E -S 1052 0Y 0 -11,-3.9 -11,-1.0 -2,-0.3 2,-0.4 -0.744 44.6-156.6 -80.4 106.9 -41.9 55.3 72.2 1064 444 B T E -S 1051 0Y 74 -2,-0.8 2,-0.2 -13,-0.2 -13,-0.2 -0.785 8.1-160.9 -97.4 134.6 -43.0 51.8 71.2 1065 445 B R - 0 0 6 -15,-1.1 3,-0.1 -2,-0.4 18,-0.1 -0.725 12.1-154.1-109.7 158.8 -41.2 48.5 72.2 1066 446 B Y S S+ 0 0 160 16,-0.4 2,-1.2 -2,-0.2 -1,-0.1 0.904 81.6 52.0 -95.0 -75.5 -41.2 44.9 70.7 1067 447 B E S S- 0 0 81 14,-0.7 2,-0.3 15,-0.1 -1,-0.2 -0.566 83.7-146.0 -74.5 94.9 -40.3 42.3 73.5 1068 448 B V + 0 0 59 -2,-1.2 2,-0.4 -3,-0.1 -18,-0.1 -0.466 26.7 170.1 -65.3 120.5 -42.8 43.2 76.2 1069 449 B V - 0 0 33 -2,-0.3 2,-0.4 -20,-0.2 4,-0.2 -0.930 21.5-150.7-139.2 99.6 -41.4 42.7 79.7 1070 450 B N + 0 0 103 -2,-0.4 2,-0.3 -22,-0.1 -22,-0.2 -0.678 56.7 34.2 -79.7 127.8 -43.6 44.2 82.4 1071 451 B G E S-R 1047 0X 27 -24,-3.0 -24,-2.3 -2,-0.4 2,-1.5 -0.823 107.6 -16.0 127.9-166.8 -41.9 45.4 85.6 1072 452 B N E -R 1046 0X 93 -2,-0.3 2,-0.4 -26,-0.2 -26,-0.2 -0.600 64.9-169.1 -81.9 85.4 -38.6 46.9 86.7 1073 453 B I E -R 1045 0X 14 -2,-1.5 -28,-1.5 -28,-1.2 2,-0.1 -0.646 1.9-164.4 -78.6 122.9 -36.4 46.3 83.7 1074 454 B D E > -R 1044 0X 58 -2,-0.4 4,-2.1 -30,-0.2 -30,-0.2 -0.260 40.6 -86.0 -94.8-173.8 -32.6 47.0 84.2 1075 455 B L H > S+ 0 0 5 -32,-0.6 4,-2.8 -35,-0.3 5,-0.2 0.933 126.2 55.5 -61.7 -46.3 -29.8 47.5 81.6 1076 456 B K H > S+ 0 0 65 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.779 111.2 44.2 -58.4 -32.1 -29.2 43.6 81.3 1077 457 B Q H > S+ 0 0 48 2,-0.2 4,-3.9 -3,-0.2 5,-0.3 0.911 113.8 49.3 -78.8 -43.0 -32.8 43.0 80.5 1078 458 B A H X>S+ 0 0 0 -4,-2.1 5,-1.3 2,-0.2 4,-0.7 0.821 112.6 48.0 -66.2 -31.8 -33.0 46.0 78.0 1079 459 B I H <5S+ 0 0 1 -4,-2.8 3,-0.3 3,-0.2 -1,-0.2 0.946 118.3 42.9 -67.8 -48.9 -29.8 44.7 76.3 1080 460 B E H <5S+ 0 0 20 -4,-1.6 -2,-0.2 -5,-0.2 -3,-0.2 0.971 124.1 32.8 -59.8 -62.5 -31.4 41.2 76.3 1081 461 B S H <5S- 0 0 3 -4,-3.9 -14,-0.7 -5,-0.1 -1,-0.2 0.415 104.0-123.3 -79.6 2.3 -34.9 42.1 75.2 1082 462 B S T <5 - 0 0 1 -4,-0.7 2,-0.7 -3,-0.3 -16,-0.4 0.909 38.6-164.6 51.1 46.4 -33.7 45.1 73.0 1083 463 B D >< - 0 0 2 -5,-1.3 4,-1.3 -6,-0.2 -1,-0.2 -0.548 15.9-169.9 -69.6 105.9 -36.0 47.3 75.1 1084 464 B N H > S+ 0 0 0 -2,-0.7 4,-2.9 1,-0.2 5,-0.2 0.899 81.8 57.1 -61.7 -48.4 -36.4 50.6 73.3 1085 465 B I H > S+ 0 0 2 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.851 104.0 53.1 -54.2 -45.6 -38.2 52.5 76.2 1086 466 B F H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.936 114.6 40.8 -58.0 -51.1 -35.3 51.8 78.6 1087 467 B F H X S+ 0 0 0 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.889 113.8 51.4 -68.1 -38.0 -32.7 53.3 76.2 1088 468 B A H X S+ 0 0 0 -4,-2.9 4,-1.1 2,-0.2 -1,-0.2 0.826 113.4 48.1 -64.0 -32.7 -35.0 56.2 75.1 1089 469 B R H X S+ 0 0 66 -4,-2.1 4,-2.9 -5,-0.2 3,-0.3 0.924 109.5 50.4 -71.3 -48.2 -35.4 56.8 79.0 1090 470 B V H X S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.866 110.5 52.8 -54.5 -40.2 -31.5 56.6 79.6 1091 471 B A H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.825 112.1 43.5 -63.1 -40.7 -31.3 59.2 76.7 1092 472 B L H < S+ 0 0 20 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.922 110.1 55.1 -71.8 -48.1 -33.8 61.5 78.4 1093 473 B E H < S+ 0 0 109 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.805 112.5 46.3 -51.6 -37.9 -32.1 61.1 81.8 1094 474 B L H < S- 0 0 9 -4,-1.5 4,-0.4 -5,-0.2 -2,-0.2 0.958 102.8-150.5 -69.9 -59.3 -28.8 62.2 80.1 1095 475 B G X - 0 0 21 -4,-2.0 4,-2.2 1,-0.1 5,-0.2 -0.199 30.1 -67.3 101.1 166.4 -30.2 65.2 78.2 1096 476 B S H > S+ 0 0 35 33,-0.2 4,-1.5 2,-0.2 5,-0.2 0.892 129.8 45.0 -54.1 -51.1 -29.3 67.0 75.0 1097 477 B K H > S+ 0 0 175 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.958 116.2 44.2 -61.1 -56.5 -25.9 68.3 76.2 1098 478 B K H > S+ 0 0 90 -4,-0.4 4,-2.0 1,-0.2 -2,-0.2 0.880 113.2 48.1 -57.6 -52.4 -24.7 65.0 77.8 1099 479 B F H X S+ 0 0 2 -4,-2.2 4,-1.8 -8,-0.2 -1,-0.2 0.858 115.4 44.5 -60.1 -44.9 -25.7 62.5 75.0 1100 480 B E H X S+ 0 0 62 -4,-1.5 4,-1.7 -5,-0.2 -1,-0.2 0.882 114.0 49.5 -67.8 -41.9 -24.2 64.7 72.1 1101 481 B K H X S+ 0 0 124 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.839 113.1 50.2 -63.0 -36.0 -20.9 65.3 74.2 1102 482 B G H X S+ 0 0 5 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.842 104.6 52.6 -71.1 -43.2 -20.8 61.5 74.8 1103 483 B M H X>S+ 0 0 2 -4,-1.8 5,-2.3 1,-0.2 4,-0.8 0.912 112.3 49.1 -60.9 -38.7 -21.3 60.4 71.1 1104 484 B K H <5S+ 0 0 144 -4,-1.7 3,-0.4 1,-0.2 -2,-0.2 0.838 105.5 57.4 -66.8 -36.3 -18.3 62.8 70.5 1105 485 B K H <5S+ 0 0 73 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.850 106.8 48.6 -63.3 -35.3 -16.4 61.1 73.4 1106 486 B L H <5S- 0 0 6 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.665 128.6 -99.5 -74.6 -25.2 -16.8 57.7 71.6 1107 487 B G T ><5 + 0 0 0 -4,-0.8 3,-1.9 -3,-0.4 -3,-0.2 0.227 68.5 154.8 121.4 -7.0 -15.6 59.2 68.3 1108 488 B V T 3 S- 0 0 74 -2,-4.1 4,-2.4 -3,-0.2 5,-0.1 -0.435 75.7-141.7 -62.3 124.6 -36.1 67.9 71.0 1131 511 B E H > S+ 0 0 87 2,-0.2 4,-2.4 1,-0.2 -1,-0.1 0.822 103.0 54.1 -58.0 -37.0 -37.0 65.2 73.7 1132 512 B I H > S+ 0 0 55 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.924 110.0 46.0 -63.5 -48.9 -38.7 63.0 70.9 1133 513 B L H > S+ 0 0 27 1,-0.2 4,-3.2 2,-0.2 -2,-0.2 0.914 115.5 47.4 -59.4 -46.9 -35.5 63.2 68.7 1134 514 B L H X S+ 0 0 6 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.842 114.3 46.1 -62.2 -43.5 -33.4 62.3 71.8 1135 515 B A H < S+ 0 0 0 -4,-2.4 4,-0.4 2,-0.2 -2,-0.2 0.964 116.6 44.6 -66.5 -50.4 -35.7 59.4 72.9 1136 516 B D H >X S+ 0 0 18 -4,-3.1 3,-1.3 1,-0.2 4,-0.8 0.908 113.7 50.8 -57.6 -49.1 -35.8 58.1 69.3 1137 517 B S H >< S+ 0 0 1 -4,-3.2 3,-0.9 1,-0.2 5,-0.3 0.884 97.2 68.6 -55.7 -47.2 -32.0 58.5 68.8 1138 518 B G T 3< S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -109,-0.2 0.580 113.4 27.4 -50.6 -19.7 -31.2 56.6 72.1 1139 519 B Y T <4 S- 0 0 2 -3,-1.3 -113,-0.3 -4,-0.4 -1,-0.2 0.460 123.7 -84.1-125.4 -5.1 -32.4 53.3 70.6 1140 520 B G S << S+ 0 0 1 -3,-0.9 2,-2.2 -4,-0.8 -118,-0.5 -0.289 100.3 93.0 136.7 -56.5 -31.9 53.6 66.8 1141 521 B Q + 0 0 52 -5,-0.4 -4,-0.2 -120,-0.1 -3,-0.1 -0.256 68.0 102.1 -74.5 57.3 -34.8 55.4 65.0 1142 522 B G S S- 0 0 18 -2,-2.2 -8,-0.1 -5,-0.3 -18,-0.1 -0.106 91.3 -86.8-110.8-152.7 -33.2 58.8 65.1 1143 523 B E S S+ 0 0 114 -20,-0.2 2,-0.1 -10,-0.2 -19,-0.1 0.380 85.6 118.5-104.4 -1.1 -31.3 61.1 62.6 1144 524 B I - 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