==== 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 PENICILLIN-BINDING PROTEIN/ANTIBIOTIC 10-AUG-10 3OCN . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR S.SAINSBURY,L.BIRD,D.I.STUART,R.J.OWENS,J.REN,OXFORD PROTEIN . 503 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23401.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 344 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 97 19.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 34 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.0 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 2 0 1 3 0 2 2 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 2 1 2 0 2 0 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 50 A A 0 0 118 0, 0.0 149,-1.0 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 157.3 27.6 43.5 45.1 2 51 A R E -A 149 0A 157 147,-0.2 2,-0.5 148,-0.0 147,-0.2 -0.822 360.0-127.2-118.0 161.8 24.5 44.3 43.0 3 52 A S E -A 148 0A 8 145,-3.3 145,-2.0 -2,-0.3 2,-0.7 -0.955 16.1-169.6-117.8 117.3 23.1 42.4 40.0 4 53 A V E +A 147 0A 82 -2,-0.5 2,-0.3 143,-0.2 143,-0.2 -0.900 19.9 171.5-105.0 104.7 22.5 44.1 36.7 5 54 A R E -A 146 0A 132 141,-2.3 141,-2.0 -2,-0.7 2,-0.4 -0.754 28.0-139.1-110.1 157.9 20.5 41.8 34.4 6 55 A H E -A 145 0A 103 -2,-0.3 2,-0.5 139,-0.2 139,-0.2 -0.984 19.9-170.1-115.1 129.2 18.8 42.3 31.0 7 56 A I E -A 144 0A 67 137,-2.3 137,-1.1 -2,-0.4 2,-0.1 -0.970 18.1-128.5-128.1 121.3 15.4 40.7 30.5 8 57 A A E -A 143 0A 61 -2,-0.5 135,-0.3 135,-0.2 -2,-0.0 -0.365 7.7-139.4 -74.0 139.5 13.6 40.5 27.2 9 58 A I E -A 142 0A 44 133,-0.9 133,-2.5 -2,-0.1 -1,-0.1 -0.890 35.7-118.6 -94.1 111.5 10.0 41.7 26.7 10 59 A P - 0 0 57 0, 0.0 2,-0.5 0, 0.0 154,-0.1 -0.133 18.6-134.1 -58.0 144.4 8.4 39.1 24.4 11 60 A A - 0 0 12 127,-0.1 2,-0.4 128,-0.1 91,-0.1 -0.859 25.7-110.8 -98.0 129.7 7.1 40.1 20.9 12 61 A H - 0 0 75 -2,-0.5 155,-3.3 152,-0.2 2,-0.1 -0.450 40.4-123.0 -56.9 112.6 3.7 38.7 19.9 13 62 A R - 0 0 2 -2,-0.4 14,-0.5 153,-0.2 125,-0.2 -0.395 33.0 -96.8 -66.0 136.0 4.6 36.3 17.1 14 63 A G - 0 0 2 123,-3.5 154,-0.2 1,-0.1 155,-0.1 -0.236 38.9-111.8 -60.7 133.1 2.9 37.1 13.8 15 64 A L - 0 0 50 152,-0.3 155,-2.8 -3,-0.1 2,-0.4 -0.383 24.3-149.6 -61.9 136.5 -0.3 35.2 13.0 16 65 A I E +Cd 25 170B 0 9,-2.4 8,-2.9 153,-0.2 9,-2.1 -0.939 24.3 166.5-104.2 133.7 -0.2 32.6 10.1 17 66 A T E -Cd 23 171B 8 153,-2.3 155,-2.7 -2,-0.4 157,-0.1 -0.838 37.7 -97.8-131.0 173.4 -3.4 32.1 8.1 18 67 A D > - 0 0 1 4,-2.1 3,-1.7 -2,-0.3 157,-0.2 -0.203 57.5 -82.6 -76.1-179.5 -4.4 30.4 4.8 19 68 A R T 3 S+ 0 0 49 155,-2.6 156,-0.1 1,-0.3 152,-0.1 0.738 131.4 50.2 -58.4 -25.6 -4.8 32.6 1.7 20 69 A N T 3 S- 0 0 87 154,-0.3 -1,-0.3 2,-0.1 155,-0.1 0.250 123.1 -97.3-102.4 10.7 -8.4 33.5 2.8 21 70 A G S < S+ 0 0 45 -3,-1.7 -2,-0.1 1,-0.3 150,-0.0 0.512 71.3 147.1 92.0 7.6 -7.6 34.5 6.4 22 71 A E - 0 0 104 1,-0.1 -4,-2.1 2,-0.0 -1,-0.3 -0.663 56.6-105.3 -81.7 130.2 -8.4 31.3 8.2 23 72 A P E +C 17 0B 60 0, 0.0 -6,-0.3 0, 0.0 3,-0.1 -0.304 49.4 158.5 -69.4 128.2 -6.1 30.9 11.3 24 73 A L E S+ 0 0 0 -8,-2.9 84,-0.4 1,-0.3 2,-0.3 0.682 72.5 19.9-116.5 -34.1 -3.4 28.3 11.0 25 74 A A E +C 16 0B 0 -9,-2.1 -9,-2.4 81,-0.2 2,-0.4 -0.920 69.4 177.7-143.1 115.9 -0.8 29.3 13.6 26 75 A V E -E 105 0C 44 79,-2.2 79,-2.2 -2,-0.3 2,-0.7 -0.973 23.0-143.0-125.9 125.1 -1.8 31.6 16.5 27 76 A S E -E 104 0C 5 -14,-0.5 77,-0.2 -2,-0.4 -12,-0.1 -0.804 25.8-172.5 -88.2 115.2 0.5 32.8 19.4 28 77 A T E -E 103 0C 44 75,-2.7 75,-2.4 -2,-0.7 2,-0.1 -0.839 28.7-101.7-109.6 143.7 -1.7 32.9 22.5 29 78 A P E +E 102 0C 77 0, 0.0 2,-0.3 0, 0.0 73,-0.2 -0.408 47.3 167.0 -68.2 139.0 -0.6 34.4 25.9 30 79 A V E -E 101 0C 7 71,-3.5 71,-2.3 51,-0.1 2,-0.4 -0.892 31.5-111.0-142.8 171.1 0.5 31.9 28.6 31 80 A T E -EF 100 80C 18 49,-4.1 49,-2.5 -2,-0.3 2,-0.5 -0.918 19.7-168.5-114.9 131.2 2.3 31.9 31.9 32 81 A T E -E 99 0C 0 67,-1.8 67,-1.2 -2,-0.4 2,-0.3 -0.983 16.4-144.0-118.1 124.1 5.7 30.5 32.7 33 82 A L E +EF 98 77C 0 44,-1.3 43,-2.4 -2,-0.5 44,-1.2 -0.682 20.3 179.7 -90.3 135.7 6.8 30.2 36.4 34 83 A W E -EF 97 75C 46 63,-2.9 63,-3.5 -2,-0.3 2,-0.3 -0.939 9.4-150.6-133.3 158.6 10.3 30.8 37.5 35 84 A A E -EF 96 74C 0 39,-2.3 39,-1.4 -2,-0.3 61,-0.2 -0.928 17.2-135.9-132.7 150.7 12.1 30.8 40.8 36 85 A N >> - 0 0 15 59,-1.6 4,-2.5 -2,-0.3 3,-0.9 -0.924 17.3-157.2-100.0 107.0 15.1 32.3 42.7 37 86 A P H 3> S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.850 92.5 59.4 -54.8 -38.5 16.9 29.4 44.5 38 87 A K H 34 S+ 0 0 64 33,-0.5 4,-0.5 1,-0.2 34,-0.1 0.882 112.4 40.1 -53.3 -42.2 18.4 31.9 47.0 39 88 A E H X4 S+ 0 0 43 -3,-0.9 3,-0.6 2,-0.2 -1,-0.2 0.832 112.3 55.7 -77.1 -36.1 14.8 32.9 48.0 40 89 A L H >< S+ 0 0 0 -4,-2.5 3,-2.1 1,-0.2 -2,-0.2 0.889 99.3 62.0 -59.9 -40.8 13.5 29.3 47.8 41 90 A M G >< S+ 0 0 55 -4,-2.7 3,-0.6 1,-0.3 -1,-0.2 0.766 97.4 57.4 -61.3 -27.4 16.2 28.1 50.3 42 91 A T G < S+ 0 0 105 -3,-0.6 -1,-0.3 -4,-0.5 -2,-0.2 0.478 112.7 41.2 -81.1 -3.4 14.7 30.4 53.0 43 92 A A G X + 0 0 5 -3,-2.1 3,-1.2 -4,-0.2 4,-0.2 -0.383 62.5 146.8-141.3 58.8 11.3 28.7 52.7 44 93 A K G X + 0 0 90 -3,-0.6 3,-2.0 1,-0.3 -1,-0.1 0.833 66.5 72.3 -64.8 -33.3 12.0 25.0 52.3 45 94 A E G 3 S+ 0 0 148 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.741 96.6 51.9 -51.8 -26.7 8.7 24.2 54.2 46 95 A R G <> S+ 0 0 58 -3,-1.2 4,-1.3 -6,-0.2 -1,-0.3 0.531 85.6 88.5 -89.9 -8.8 6.8 25.3 51.1 47 96 A W H <> S+ 0 0 13 -3,-2.0 4,-2.1 -4,-0.2 3,-0.4 0.921 82.2 52.0 -60.7 -51.4 8.6 23.1 48.6 48 97 A P H > S+ 0 0 60 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.874 107.9 52.1 -58.3 -39.2 6.5 19.9 48.8 49 98 A Q H > S+ 0 0 104 -4,-0.3 4,-1.6 1,-0.2 -2,-0.2 0.862 111.5 48.1 -63.2 -36.2 3.2 21.8 48.2 50 99 A L H X S+ 0 0 0 -4,-1.3 4,-1.9 -3,-0.4 -1,-0.2 0.791 106.8 56.4 -72.7 -31.8 4.8 23.4 45.1 51 100 A A H X>S+ 0 0 0 -4,-2.1 5,-2.9 2,-0.2 4,-0.5 0.920 106.6 50.0 -64.4 -43.7 6.0 20.0 43.9 52 101 A A H ><5S+ 0 0 77 -4,-2.2 3,-1.0 3,-0.2 -2,-0.2 0.912 108.5 53.4 -57.7 -44.7 2.4 18.7 44.0 53 102 A A H 3<5S+ 0 0 47 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.895 113.2 42.1 -56.8 -44.3 1.4 21.8 42.0 54 103 A L H 3<5S- 0 0 28 -4,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.435 113.1-119.2 -84.1 -1.1 3.9 21.1 39.3 55 104 A G T <<5 + 0 0 71 -3,-1.0 2,-0.3 -4,-0.5 -3,-0.2 0.865 69.1 134.0 64.9 38.6 3.1 17.3 39.4 56 105 A Q < - 0 0 79 -5,-2.9 -1,-0.2 -6,-0.1 -2,-0.1 -0.845 64.1 -92.7-120.6 154.4 6.7 16.4 40.4 57 106 A D > - 0 0 85 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.384 32.3-129.7 -64.4 141.6 8.1 14.1 43.1 58 107 A T H > S+ 0 0 54 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.877 104.1 44.8 -61.1 -42.0 8.9 15.8 46.4 59 108 A K H > S+ 0 0 139 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.929 113.1 48.1 -72.8 -46.8 12.4 14.5 46.7 60 109 A L H > S+ 0 0 103 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.927 111.2 51.5 -61.0 -46.6 13.5 15.2 43.1 61 110 A F H X S+ 0 0 2 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.940 113.3 45.0 -52.9 -51.0 12.1 18.7 43.2 62 111 A A H X S+ 0 0 25 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.889 112.5 52.1 -59.9 -42.2 14.1 19.3 46.4 63 112 A D H X S+ 0 0 85 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.907 108.8 50.5 -61.1 -43.5 17.2 17.7 44.9 64 113 A R H X S+ 0 0 84 -4,-3.0 4,-1.0 2,-0.2 -2,-0.2 0.895 111.6 46.9 -63.2 -42.8 17.0 19.9 41.8 65 114 A I H >< S+ 0 0 0 -4,-2.0 3,-0.8 -5,-0.2 -2,-0.2 0.947 110.7 50.6 -66.4 -50.0 16.7 23.1 43.8 66 115 A E H >< S+ 0 0 78 -4,-2.2 3,-1.9 1,-0.3 -2,-0.2 0.921 107.2 55.2 -52.3 -49.4 19.6 22.3 46.2 67 116 A Q H 3< S+ 0 0 151 -4,-2.0 3,-0.3 1,-0.3 -1,-0.3 0.800 112.4 43.6 -53.3 -33.4 21.8 21.5 43.3 68 117 A N T << S+ 0 0 40 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 -0.072 77.0 122.9-103.8 32.2 21.1 25.0 41.9 69 118 A A S < S+ 0 0 23 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.1 0.737 74.1 48.4 -70.2 -24.6 21.4 26.8 45.2 70 119 A E S S+ 0 0 172 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.780 97.5 85.2 -83.9 -30.0 24.2 29.2 44.0 71 120 A R - 0 0 146 -3,-0.2 -33,-0.5 1,-0.1 3,-0.1 -0.242 66.6-149.5 -70.0 162.2 22.2 30.2 40.8 72 121 A E S S+ 0 0 41 1,-0.2 2,-0.3 -35,-0.1 -1,-0.1 0.428 74.4 43.5-112.7 -4.1 19.6 33.0 40.8 73 122 A F + 0 0 74 -37,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.973 53.9 156.8-150.4 127.8 17.2 31.7 38.1 74 123 A I E -F 35 0C 2 -39,-1.4 -39,-2.3 -2,-0.3 2,-0.3 -0.988 37.7-113.5-146.1 151.8 15.6 28.4 37.1 75 124 A Y E +F 34 0C 92 -2,-0.3 -41,-0.2 -41,-0.2 3,-0.1 -0.604 22.9 179.9 -80.8 141.3 12.5 27.4 35.2 76 125 A L E S- 0 0 17 -43,-2.4 2,-0.3 1,-0.4 -42,-0.2 0.787 71.8 -25.7 -99.7 -60.1 9.7 25.6 37.1 77 126 A V E -F 33 0C 39 -44,-1.2 -44,-1.3 3,-0.0 -1,-0.4 -0.978 59.1-142.7-150.1 154.5 7.3 25.2 34.1 78 127 A R E S+ 0 0 57 -2,-0.3 -46,-0.2 -46,-0.2 -47,-0.0 -0.973 72.3 16.0-123.1 131.8 6.7 27.0 30.8 79 128 A G E + 0 0 12 -2,-0.4 -47,-0.2 1,-0.2 2,-0.2 0.761 68.6 156.4 88.0 29.4 3.5 27.7 29.0 80 129 A L E -F 31 0C 33 -49,-2.5 -49,-4.1 -3,-0.2 -1,-0.2 -0.520 48.9-100.9 -75.8 154.6 0.8 27.1 31.6 81 130 A T > - 0 0 61 -51,-0.2 4,-2.3 -2,-0.2 5,-0.2 -0.211 32.9-104.4 -71.0 166.1 -2.5 28.9 31.0 82 131 A P H > S+ 0 0 68 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.930 124.9 42.7 -57.6 -48.0 -3.4 32.2 32.9 83 132 A E H > S+ 0 0 157 1,-0.2 4,-1.3 2,-0.2 -3,-0.0 0.841 112.5 56.5 -62.4 -36.0 -5.9 30.4 35.2 84 133 A Q H > S+ 0 0 98 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.874 108.1 45.8 -64.3 -41.7 -3.3 27.6 35.5 85 134 A G H X S+ 0 0 1 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.803 105.2 61.8 -71.3 -31.7 -0.6 29.9 36.7 86 135 A E H X S+ 0 0 126 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.837 100.7 53.4 -64.2 -35.2 -3.0 31.7 39.2 87 136 A G H < S+ 0 0 47 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.845 113.1 42.5 -67.6 -36.1 -3.5 28.4 41.1 88 137 A V H >< S+ 0 0 10 -4,-0.9 3,-0.5 1,-0.2 5,-0.4 0.761 114.1 52.4 -79.9 -29.0 0.3 27.9 41.5 89 138 A I H >< S+ 0 0 69 -4,-2.0 3,-2.2 1,-0.2 -2,-0.2 0.850 98.0 65.6 -71.0 -36.7 0.7 31.6 42.4 90 139 A A T 3< S+ 0 0 69 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.545 83.5 74.4 -68.6 -9.1 -2.0 31.4 45.1 91 140 A L T < S- 0 0 36 -3,-0.5 -1,-0.3 -4,-0.1 -2,-0.1 0.699 95.0-144.2 -68.1 -22.8 0.3 29.1 47.1 92 141 A K < - 0 0 174 -3,-2.2 -2,-0.1 1,-0.2 -3,-0.1 0.860 28.2-179.5 61.1 39.7 2.2 32.3 47.8 93 142 A V > - 0 0 10 -5,-0.4 3,-1.8 -4,-0.2 -1,-0.2 -0.572 30.6-116.9 -75.0 125.1 5.6 30.5 47.7 94 143 A P T 3 S+ 0 0 48 0, 0.0 -51,-0.1 0, 0.0 3,-0.1 -0.420 100.4 24.7 -59.1 133.6 8.6 32.7 48.4 95 144 A G T 3 S+ 0 0 2 1,-0.2 -59,-1.6 -2,-0.1 2,-0.7 0.269 90.3 123.0 95.0 -9.4 10.9 32.8 45.4 96 145 A V E < +E 35 0C 17 -3,-1.8 2,-0.2 -61,-0.2 -1,-0.2 -0.788 34.4 167.6 -93.3 115.4 8.1 31.9 42.9 97 146 A Y E -E 34 0C 93 -63,-3.5 -63,-2.9 -2,-0.7 2,-0.3 -0.770 15.9-150.6-123.8 167.6 7.7 34.6 40.1 98 147 A S E -E 33 0C 58 -2,-0.2 2,-0.3 -65,-0.2 -65,-0.2 -0.946 9.8-171.7-141.4 156.2 5.9 34.7 36.8 99 148 A I E -E 32 0C 60 -67,-1.2 -67,-1.8 -2,-0.3 2,-0.8 -0.972 31.2-113.8-142.1 154.2 6.0 36.2 33.3 100 149 A E E +E 31 0C 156 -2,-0.3 2,-0.2 -69,-0.2 -69,-0.2 -0.840 42.1 174.9 -90.5 110.8 3.5 36.3 30.4 101 150 A E E -E 30 0C 28 -71,-2.3 -71,-3.5 -2,-0.8 2,-0.4 -0.677 28.4-117.8-106.4 166.8 5.0 34.4 27.4 102 151 A F E -E 29 0C 47 -73,-0.2 2,-0.3 -2,-0.2 -75,-0.1 -0.897 26.6-172.3-106.0 135.4 3.5 33.5 24.1 103 152 A R E -E 28 0C 116 -75,-2.4 -75,-2.7 -2,-0.4 2,-0.3 -0.970 21.6-120.0-128.2 147.9 3.0 29.9 23.0 104 153 A R E -E 27 0C 11 -2,-0.3 2,-0.3 -77,-0.2 -77,-0.2 -0.668 26.2-179.2 -96.1 132.9 1.9 28.7 19.6 105 154 A F E -E 26 0C 92 -79,-2.2 -79,-2.2 -2,-0.3 117,-0.0 -0.870 17.5-144.6-121.8 162.2 -1.2 26.6 18.8 106 155 A Y - 0 0 7 -2,-0.3 3,-0.4 -81,-0.2 116,-0.2 -0.871 9.9-172.8-133.8 98.9 -2.4 25.3 15.4 107 156 A P S S+ 0 0 83 0, 0.0 -83,-0.1 0, 0.0 -1,-0.1 0.704 86.8 52.5 -72.4 -21.9 -6.2 25.3 14.8 108 157 A A S > S+ 0 0 21 -84,-0.4 3,-1.1 1,-0.2 2,-0.3 0.787 90.7 179.5 -78.4 -31.0 -6.1 23.4 11.5 109 158 A G G > + 0 0 8 -3,-0.4 3,-1.0 -85,-0.3 -1,-0.2 -0.473 56.9 1.0 78.1-130.0 -4.0 20.7 13.2 110 159 A E G > S+ 0 0 83 -2,-0.3 3,-0.7 1,-0.2 109,-0.3 0.621 116.7 77.8 -72.3 -14.8 -2.8 17.6 11.3 111 160 A V G < S+ 0 0 18 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.1 0.745 114.2 17.9 -69.7 -22.6 -4.5 18.8 8.0 112 161 A V G <> S+ 0 0 3 -3,-1.0 4,-2.4 -88,-0.1 5,-0.4 0.033 88.6 129.1-132.3 28.1 -1.6 21.3 7.4 113 162 A A H <> S+ 0 0 3 -3,-0.7 4,-1.9 1,-0.2 -2,-0.1 0.850 74.3 38.4 -60.3 -48.2 1.1 19.9 9.7 114 163 A H H 4 S+ 0 0 11 -4,-0.2 -1,-0.2 2,-0.2 120,-0.1 0.807 117.8 50.5 -74.6 -31.6 4.1 19.7 7.4 115 164 A A H 4 S+ 0 0 1 98,-0.3 14,-2.1 -3,-0.1 -2,-0.2 0.948 119.1 33.5 -72.4 -51.5 3.4 22.9 5.5 116 165 A V H < S- 0 0 3 -4,-2.4 14,-2.3 12,-0.2 -2,-0.2 0.878 90.6-175.5 -73.9 -40.7 2.9 25.1 8.5 117 166 A G < - 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0 0 25 -4,-0.7 2,-0.9 -5,-0.4 -16,-0.4 0.956 32.1-169.5 58.9 55.3 3.2 4.5 -22.1 301 350 A S >< - 0 0 2 -5,-2.2 4,-2.0 1,-0.2 5,-0.2 -0.668 23.0-172.9 -87.3 102.4 5.8 2.9 -24.4 302 351 A N H > S+ 0 0 38 -2,-0.9 4,-1.1 1,-0.2 -1,-0.2 0.852 90.5 54.8 -54.7 -37.1 9.4 3.2 -23.1 303 352 A V H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 3,-0.5 0.936 106.4 49.6 -64.2 -47.9 10.6 1.9 -26.4 304 353 A G H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.899 112.3 46.4 -58.4 -44.4 8.7 4.6 -28.4 305 354 A I H X S+ 0 0 1 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.670 111.1 53.6 -76.6 -17.5 10.1 7.4 -26.3 306 355 A S H X S+ 0 0 0 -4,-1.1 4,-1.7 -3,-0.5 -2,-0.2 0.896 107.2 49.6 -80.3 -44.9 13.6 6.0 -26.5 307 356 A K H X S+ 0 0 74 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.895 112.1 48.7 -58.2 -43.4 13.7 5.8 -30.3 308 357 A I H X S+ 0 0 1 -4,-1.8 4,-2.0 1,-0.2 5,-0.3 0.883 108.4 55.2 -61.8 -40.1 12.5 9.4 -30.4 309 358 A A H X S+ 0 0 0 -4,-1.1 4,-1.7 1,-0.2 -2,-0.2 0.806 105.8 51.5 -63.2 -32.0 15.2 10.2 -27.9 310 359 A F H < S+ 0 0 65 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.853 109.0 52.3 -71.4 -34.2 17.8 8.7 -30.3 311 360 A D H < S+ 0 0 64 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.1 0.926 123.2 23.9 -67.7 -47.7 16.5 10.9 -33.1 312 361 A I H < S- 0 0 32 -4,-2.0 4,-0.2 1,-0.1 -2,-0.2 0.722 108.7-122.2 -94.2 -26.8 16.6 14.3 -31.4 313 362 A G X - 0 0 25 -4,-1.7 4,-0.9 -5,-0.3 3,-0.3 0.034 17.9 -93.5 96.5 155.3 19.3 13.6 -28.8 314 363 A A H > S+ 0 0 7 1,-0.2 4,-3.3 2,-0.2 3,-0.3 0.876 112.3 72.6 -72.1 -39.5 19.4 13.9 -25.0 315 364 A E H > S+ 0 0 114 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.850 101.7 44.7 -41.7 -47.2 20.8 17.4 -24.9 316 365 A S H > S+ 0 0 38 -3,-0.3 4,-1.4 -4,-0.2 -1,-0.3 0.874 113.4 48.8 -69.6 -40.2 17.4 18.8 -26.0 317 366 A I H X S+ 0 0 2 -4,-0.9 4,-1.7 -3,-0.3 -2,-0.2 0.921 111.6 50.0 -67.0 -43.4 15.4 16.6 -23.6 318 367 A Y H X S+ 0 0 28 -4,-3.3 4,-2.8 1,-0.2 5,-0.2 0.902 104.7 59.5 -57.5 -43.0 17.6 17.6 -20.7 319 368 A S H X S+ 0 0 54 -4,-1.7 4,-2.3 -5,-0.3 -1,-0.2 0.905 106.5 45.1 -57.5 -45.6 17.2 21.3 -21.6 320 369 A V H X S+ 0 0 14 -4,-1.4 4,-1.6 1,-0.2 -1,-0.2 0.883 113.9 50.0 -66.3 -39.0 13.4 21.2 -21.2 321 370 A M H <>S+ 0 0 0 -4,-1.7 5,-1.7 2,-0.2 4,-0.3 0.884 111.9 47.9 -67.8 -38.2 13.6 19.2 -17.9 322 371 A Q H ><5S+ 0 0 77 -4,-2.8 3,-0.9 1,-0.2 -2,-0.2 0.912 112.3 48.8 -68.6 -41.9 16.2 21.7 -16.5 323 372 A Q H 3<5S+ 0 0 78 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.750 106.2 56.3 -71.1 -25.8 14.1 24.7 -17.5 324 373 A V T 3<5S- 0 0 1 -4,-1.6 -1,-0.2 -5,-0.1 51,-0.2 0.461 121.3-104.5 -86.9 -2.7 10.9 23.4 -16.0 325 374 A G T X 5 + 0 0 16 -3,-0.9 3,-1.7 -4,-0.3 2,-0.4 0.401 65.1 152.3 104.6 1.4 12.6 23.0 -12.6 326 375 A L T 3 - 0 0 21 1,-0.1 3,-1.1 -97,-0.1 2,-0.3 -0.643 42.8 -93.7 -98.3 155.8 12.5 25.4 3.1 335 384 A P T 3 S- 0 0 38 0, 0.0 -207,-0.2 0, 0.0 3,-0.1 -0.511 101.9 -14.2 -71.1 127.3 14.4 23.5 5.7 336 385 A G T 3 S+ 0 0 54 -2,-0.3 2,-0.4 1,-0.2 -99,-0.0 0.696 87.8 166.8 54.5 24.9 16.0 20.3 4.4 337 386 A E < - 0 0 25 -3,-1.1 -99,-0.2 1,-0.1 -1,-0.2 -0.582 36.0-120.0 -72.4 126.5 13.8 20.4 1.3 338 387 A R - 0 0 107 -101,-1.7 27,-0.1 -2,-0.4 -8,-0.1 -0.388 23.5-169.8 -73.8 144.8 15.2 18.0 -1.3 339 388 A V - 0 0 57 1,-0.2 -12,-0.3 -2,-0.1 2,-0.2 0.746 26.2-154.3-100.8 -34.9 16.4 19.1 -4.7 340 389 A G - 0 0 29 24,-0.1 2,-0.2 -13,-0.1 -1,-0.2 -0.641 22.4 -79.9 94.9-153.7 16.9 15.8 -6.5 341 390 A N B +R 363 0L 91 22,-2.1 22,-1.4 -2,-0.2 -14,-0.1 -0.774 33.4 174.2-159.4 114.3 19.3 15.1 -9.4 342 391 A L - 0 0 9 -15,-0.6 20,-0.1 -2,-0.2 19,-0.0 -0.898 33.4-145.1-109.4 93.7 19.1 15.8 -13.1 343 392 A P - 0 0 36 0, 0.0 2,-0.6 0, 0.0 3,-0.1 -0.309 2.7-147.3 -58.0 142.0 22.6 14.8 -14.3 344 393 A N + 0 0 48 1,-0.1 3,-0.1 3,-0.0 -29,-0.0 -0.759 21.9 173.8-111.5 81.7 24.0 16.9 -17.1 345 394 A H - 0 0 93 -2,-0.6 2,-2.7 1,-0.2 -1,-0.1 0.619 25.5-151.6 -63.2 -14.4 26.1 14.4 -19.0 346 395 A R S S+ 0 0 167 -3,-0.1 2,-0.5 -31,-0.0 -1,-0.2 -0.351 85.3 32.1 70.9 -62.0 26.8 17.0 -21.7 347 396 A K S S- 0 0 168 -2,-2.7 -3,-0.0 -3,-0.1 -1,-0.0 -0.942 88.8-154.4-124.2 112.5 27.1 14.2 -24.3 348 397 A W - 0 0 34 -2,-0.5 -34,-0.1 1,-0.1 -33,-0.1 -0.555 6.2-135.1 -87.5 140.9 24.9 11.2 -23.5 349 398 A P > - 0 0 65 0, 0.0 4,-2.0 0, 0.0 5,-0.1 -0.263 39.0 -91.7 -74.6 178.8 25.5 7.6 -24.6 350 399 A K H > S+ 0 0 135 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.952 122.2 43.3 -57.9 -57.6 22.7 5.4 -26.0 351 400 A A H > S+ 0 0 32 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.902 114.8 48.8 -60.6 -45.7 21.4 3.9 -22.7 352 401 A E H > S+ 0 0 74 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.892 108.2 55.6 -62.3 -41.2 21.6 7.1 -20.7 353 402 A T H X S+ 0 0 12 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.912 113.4 41.3 -55.3 -45.8 19.7 8.9 -23.5 354 403 A A H X S+ 0 0 1 -4,-1.9 4,-2.0 2,-0.2 3,-0.3 0.958 112.4 53.2 -67.7 -51.5 16.9 6.4 -23.2 355 404 A T H <>S+ 0 0 20 -4,-3.0 5,-2.0 1,-0.3 6,-1.9 0.860 112.2 45.6 -54.2 -41.1 16.9 6.1 -19.4 356 405 A L H ><5S+ 0 0 5 -4,-2.5 3,-0.8 4,-0.2 -1,-0.3 0.828 108.1 58.8 -70.8 -34.5 16.5 9.9 -19.2 357 406 A A H 3<5S+ 0 0 0 -4,-1.4 -106,-0.3 -3,-0.3 -2,-0.2 0.888 111.4 38.5 -65.3 -43.1 13.8 10.0 -21.9 358 407 A Y T 3<5S- 0 0 27 -4,-2.0 -1,-0.2 -107,-0.1 -2,-0.2 0.158 120.4-105.4 -98.4 18.5 11.4 7.6 -20.0 359 408 A G T < 5S+ 0 0 0 -3,-0.8 -115,-1.7 -5,-0.2 3,-0.4 0.515 93.2 107.8 83.5 8.1 12.3 9.2 -16.6 360 409 A Y S - 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