==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PENICILLIN-BINDING PROTEIN/ANTIBIOTIC 28-OCT-11 3UDI . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1A; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR S.HAN . 1201 8 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49880.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 792 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 185 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.7 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 . 70 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 138 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 314 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 5 0 2 0 4 6 2 5 1 2 0 2 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 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 0 PARALLEL BRIDGES PER LADDER . 8 5 6 12 2 2 4 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 . 6 0 0 2 4 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 K 0 0 197 0, 0.0 179,-0.1 0, 0.0 17,-0.1 0.000 360.0 360.0 360.0 88.0 25.9 41.1 -16.1 2 28 A P - 0 0 41 0, 0.0 15,-0.2 0, 0.0 2,-0.2 -0.426 360.0 -90.4 -85.4 163.8 26.0 38.4 -13.2 3 29 A L E -A 16 0A 0 13,-2.2 13,-2.8 174,-0.5 2,-0.4 -0.484 49.6-152.5 -62.7 122.6 28.4 35.5 -12.5 4 30 A Q E -Ab 15 182A 31 177,-2.2 179,-3.5 11,-0.2 2,-0.5 -0.936 9.2-158.0-110.2 131.8 26.8 32.6 -14.4 5 31 A V E +Ab 14 183A 0 9,-3.1 8,-2.9 -2,-0.4 9,-1.5 -0.948 14.9 178.8-111.5 121.9 27.2 28.9 -13.4 6 32 A Y E -Ab 12 184A 26 177,-2.5 179,-2.1 -2,-0.5 181,-0.3 -0.841 22.1-125.8-116.7 157.6 26.6 26.2 -16.0 7 33 A T > - 0 0 1 4,-2.1 3,-1.6 -2,-0.3 181,-0.2 -0.358 43.4 -88.5 -91.3-179.0 26.9 22.4 -15.9 8 34 A A T 3 S+ 0 0 55 179,-3.6 180,-0.2 1,-0.3 -1,-0.1 0.742 129.6 60.4 -62.5 -19.7 28.9 20.1 -18.2 9 35 A D T 3 S- 0 0 72 178,-0.4 -1,-0.3 2,-0.1 3,-0.1 0.056 121.6-108.7 -94.7 23.1 25.8 20.0 -20.5 10 36 A N S < S+ 0 0 82 -3,-1.6 2,-0.4 1,-0.2 -2,-0.1 0.636 71.3 148.4 56.3 23.9 26.0 23.9 -20.9 11 37 A Q - 0 0 120 1,-0.0 -4,-2.1 2,-0.0 2,-0.4 -0.724 49.3-123.4 -92.3 132.9 22.9 24.2 -18.7 12 38 A L E +A 6 0A 60 -2,-0.4 -6,-0.3 -6,-0.2 3,-0.1 -0.594 39.5 159.6 -79.9 122.0 22.5 27.3 -16.5 13 39 A I E + 0 0 10 -8,-2.9 143,-0.8 -2,-0.4 142,-0.6 0.658 61.4 23.7-112.8 -29.3 22.0 26.4 -12.8 14 40 A A E -AC 5 154A 3 -9,-1.5 -9,-3.1 140,-0.2 2,-0.4 -1.000 48.9-166.8-146.2 144.6 22.9 29.7 -11.0 15 41 A E E -AC 4 153A 52 138,-2.0 138,-1.4 -2,-0.3 2,-0.5 -0.993 12.5-163.4-127.5 128.0 23.2 33.5 -11.5 16 42 A Y E -AC 3 152A 2 -13,-2.8 -13,-2.2 -2,-0.4 2,-0.3 -0.927 7.2-153.5-121.3 101.6 25.1 35.5 -8.9 17 43 A G + 0 0 7 134,-1.9 3,-0.1 -2,-0.5 134,-0.1 -0.608 20.3 169.6 -77.6 128.2 24.4 39.3 -9.0 18 44 A G + 0 0 6 -2,-0.3 2,-0.2 1,-0.3 160,-0.1 0.306 53.6 4.8-103.0-127.2 27.2 41.5 -7.7 19 45 A K S S- 0 0 75 50,-0.1 2,-0.4 1,-0.0 -1,-0.3 -0.429 72.2-155.6 -65.7 124.0 27.6 45.3 -7.9 20 46 A L B +f 69 0B 36 48,-3.0 50,-2.0 -2,-0.2 2,-0.3 -0.880 22.2 165.6-112.1 142.7 24.6 46.9 -9.5 21 47 A S - 0 0 62 -2,-0.4 50,-0.1 48,-0.2 41,-0.1 -0.913 9.5-178.2-152.6 121.5 24.2 50.2 -11.4 22 48 A I - 0 0 70 48,-0.5 51,-0.4 -2,-0.3 52,-0.1 -0.873 24.5-145.9-122.5 89.7 21.2 51.2 -13.6 23 49 A P - 0 0 95 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.374 17.0-167.6 -62.4 137.3 22.1 54.6 -15.0 24 50 A V - 0 0 20 -2,-0.0 2,-0.2 3,-0.0 37,-0.1 -0.913 26.5-108.6-121.9 149.5 19.0 56.9 -15.4 25 51 A E > - 0 0 110 -2,-0.3 3,-1.1 1,-0.1 4,-0.3 -0.607 31.5-120.9 -76.9 140.1 18.7 60.2 -17.3 26 52 A Y G > S+ 0 0 70 1,-0.3 3,-1.7 -2,-0.2 -1,-0.1 0.872 114.5 56.8 -51.0 -39.4 18.4 63.2 -14.9 27 53 A K G 3 S+ 0 0 180 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.831 97.7 62.7 -59.8 -34.8 15.0 64.1 -16.5 28 54 A Q G < S+ 0 0 94 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.487 84.2 100.9 -67.0 -11.1 13.7 60.5 -15.7 29 55 A I S < S- 0 0 9 -3,-1.7 56,-0.0 -4,-0.3 5,-0.0 -0.713 79.6-120.6 -84.6 127.8 14.1 61.2 -11.9 30 56 A P >> - 0 0 16 0, 0.0 3,-1.3 0, 0.0 4,-1.3 -0.392 21.0-126.4 -61.6 139.0 11.0 62.1 -9.9 31 57 A P H 3> S+ 0 0 86 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.877 108.3 62.2 -56.2 -36.0 11.4 65.6 -8.3 32 58 A N H 3> S+ 0 0 46 1,-0.2 4,-1.5 2,-0.2 5,-0.0 0.732 100.9 53.3 -60.5 -26.4 10.6 64.2 -4.8 33 59 A F H <> S+ 0 0 1 -3,-1.3 4,-1.6 2,-0.2 -1,-0.2 0.917 110.9 44.7 -73.8 -43.9 13.7 62.0 -5.1 34 60 A I H X S+ 0 0 9 -4,-1.3 4,-2.0 1,-0.2 3,-0.3 0.945 112.9 52.6 -62.4 -45.8 15.9 65.0 -5.8 35 61 A H H X S+ 0 0 42 -4,-3.1 4,-1.4 1,-0.2 -1,-0.2 0.808 104.4 56.4 -57.2 -38.2 14.1 66.9 -3.0 36 62 A A H X S+ 0 0 0 -4,-1.5 4,-0.6 2,-0.2 3,-0.2 0.899 109.1 45.6 -62.4 -43.2 14.9 64.0 -0.6 37 63 A F H < S+ 0 0 5 -4,-1.6 3,-0.4 -3,-0.3 4,-0.4 0.853 110.4 54.6 -68.8 -34.7 18.6 64.4 -1.4 38 64 A L H < S+ 0 0 7 -4,-2.0 3,-0.3 1,-0.2 -1,-0.2 0.753 112.7 42.2 -67.7 -32.1 18.4 68.2 -1.0 39 65 A A H < S+ 0 0 2 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.474 93.0 87.6 -90.3 -9.3 16.8 67.8 2.5 40 66 A A S < S+ 0 0 3 -4,-0.6 2,-0.4 -3,-0.4 -2,-0.2 0.764 92.2 41.0 -63.0 -30.1 19.3 65.0 3.5 41 67 A E S S- 0 0 16 -4,-0.4 3,-0.1 -3,-0.3 -1,-0.0 -0.956 71.8-141.1-123.6 143.8 22.0 67.5 4.7 42 68 A D S S+ 0 0 62 -2,-0.4 2,-0.4 1,-0.2 -1,-0.1 0.936 87.7 32.4 -64.5 -49.2 21.5 70.7 6.7 43 69 A S - 0 0 27 5,-0.0 2,-0.4 6,-0.0 -1,-0.2 -0.950 58.5-179.3-126.6 130.3 24.1 72.8 4.8 44 70 A S + 0 0 20 -2,-0.4 5,-0.3 -3,-0.1 6,-0.1 -0.964 7.3 169.6-120.9 132.3 25.2 72.8 1.2 45 71 A F 0 0 8 -2,-0.4 1029,-1.4 4,-0.1 1030,-0.2 -0.023 360.0 360.0-133.1 28.3 28.0 75.1 -0.1 46 72 A F 0 0 0 1027,-0.3 5,-0.1 1028,-0.2 6,-0.1 -0.510 360.0 360.0 -72.6 360.0 28.8 73.9 -3.6 47 ! 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 48 133 A Q 0 0 120 0, 0.0 -5,-0.0 0, 0.0 1023,-0.0 0.000 360.0 360.0 360.0 113.9 19.1 77.1 -1.1 49 134 A N >> + 0 0 21 -5,-0.3 4,-1.6 1,-0.1 3,-0.6 0.500 360.0 126.9 58.6 5.1 20.6 73.7 -2.1 50 135 A L H 3> S+ 0 0 55 1,-0.2 4,-0.7 2,-0.2 -1,-0.1 0.807 71.1 48.3 -60.6 -34.3 20.0 74.9 -5.7 51 136 A S H 3> S+ 0 0 8 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.682 103.4 62.2 -80.4 -18.9 23.7 74.2 -6.7 52 137 A K H <> S+ 0 0 1 -3,-0.6 4,-2.6 2,-0.2 -2,-0.2 0.925 97.3 58.7 -69.1 -39.7 23.4 70.7 -5.0 53 138 A E H X S+ 0 0 64 -4,-1.6 4,-0.8 1,-0.2 -1,-0.2 0.842 108.6 44.6 -55.9 -36.2 20.6 69.9 -7.6 54 139 A D H >< S+ 0 0 36 -4,-0.7 3,-0.5 1,-0.2 4,-0.4 0.935 116.8 43.6 -75.6 -46.0 23.2 70.6 -10.4 55 140 A I H >X S+ 0 0 0 -4,-2.0 3,-0.8 1,-0.2 4,-0.7 0.735 102.7 69.0 -71.6 -22.9 26.1 68.6 -8.8 56 141 A L H >X S+ 0 0 1 -4,-2.6 4,-3.0 1,-0.2 3,-0.9 0.865 89.1 63.7 -60.7 -38.8 23.6 65.8 -7.9 57 142 A S H << S+ 0 0 53 -4,-0.8 4,-0.3 -3,-0.5 -1,-0.2 0.774 99.0 55.6 -54.9 -32.3 23.3 64.9 -11.6 58 143 A L H <4 S+ 0 0 27 -3,-0.8 -1,-0.3 -4,-0.4 -2,-0.2 0.798 120.8 26.5 -70.4 -35.6 27.0 64.0 -11.6 59 144 A Y H XX S+ 0 0 1 -3,-0.9 4,-2.5 -4,-0.7 3,-2.4 0.661 90.2 98.8-103.8 -22.2 26.7 61.4 -8.7 60 145 A V T 3< S+ 0 0 3 -4,-3.0 12,-2.2 1,-0.3 13,-0.2 0.686 93.4 37.0 -41.7 -34.3 23.0 60.2 -9.0 61 146 A N T 34 S+ 0 0 38 -4,-0.3 -1,-0.3 10,-0.3 -39,-0.1 0.472 122.9 42.3-100.7 -4.6 24.0 57.0 -10.9 62 147 A K T <4 S+ 0 0 64 -3,-2.4 -2,-0.2 -41,-0.1 -1,-0.1 0.654 74.9 121.6-115.4 -23.2 27.2 56.3 -9.0 63 148 A I < - 0 0 0 -4,-2.5 8,-3.4 7,-0.2 2,-0.4 -0.190 65.0-124.5 -47.1 125.3 26.5 56.9 -5.3 64 149 A F B +G 70 0C 60 713,-0.3 6,-0.2 6,-0.3 -1,-0.1 -0.637 31.6 179.1 -75.3 125.2 27.2 53.8 -3.2 65 150 A L - 0 0 0 4,-3.8 5,-0.1 -2,-0.4 -1,-0.1 0.044 45.1 -95.7-122.1 25.3 23.9 53.1 -1.3 66 151 A G S > S+ 0 0 0 3,-0.3 3,-1.4 33,-0.1 -1,-0.3 0.275 98.2 53.2 76.4 156.8 24.9 49.9 0.6 67 152 A K T 3 S- 0 0 97 1,-0.3 3,-0.1 35,-0.2 36,-0.0 0.891 133.8 -50.9 50.9 53.3 24.4 46.2 -0.2 68 153 A N T 3 S+ 0 0 52 1,-0.2 -48,-3.0 -49,-0.1 2,-0.6 0.555 101.7 140.2 65.1 12.9 25.9 46.3 -3.7 69 154 A A B < +f 20 0B 0 -3,-1.4 -4,-3.8 -50,-0.2 2,-0.5 -0.817 26.3 178.4 -96.0 120.0 23.7 49.3 -4.8 70 155 A Y B +G 64 0C 35 -50,-2.0 -48,-0.5 -2,-0.6 4,-0.4 -0.952 58.5 1.2-119.6 105.2 25.4 52.1 -6.9 71 156 A G S > S- 0 0 1 -8,-3.4 4,-2.0 -2,-0.5 -10,-0.3 0.016 92.6 -75.1 97.2 156.7 23.0 54.8 -7.9 72 157 A I H > S+ 0 0 1 -12,-2.2 4,-2.2 1,-0.2 5,-0.1 0.841 126.8 51.1 -53.5 -43.2 19.4 55.5 -7.2 73 158 A A H > S+ 0 0 10 -51,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.918 109.7 49.4 -67.1 -42.5 18.0 52.9 -9.6 74 159 A A H > S+ 0 0 0 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.879 113.4 47.5 -64.1 -37.2 20.2 50.1 -8.2 75 160 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 5,-0.4 0.861 109.6 52.6 -70.8 -35.7 19.0 51.0 -4.6 76 161 A A H X S+ 0 0 0 -4,-2.2 6,-2.0 -5,-0.2 4,-1.0 0.878 116.5 41.5 -64.8 -36.5 15.3 51.2 -5.7 77 162 A K H X S+ 0 0 84 -4,-2.0 4,-1.1 4,-0.3 -2,-0.2 0.905 117.7 44.5 -74.7 -49.9 15.8 47.6 -7.2 78 163 A I H < S+ 0 0 5 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.890 123.6 31.9 -64.6 -48.5 17.9 46.1 -4.3 79 164 A Y H < S+ 0 0 1 -4,-2.2 68,-2.0 -5,-0.2 -1,-0.2 0.763 139.9 10.8 -83.2 -32.0 15.9 47.4 -1.3 80 165 A Y H < S- 0 0 6 -4,-1.0 -3,-0.2 -5,-0.4 -2,-0.2 0.538 86.3-122.0-127.4 -11.4 12.3 47.5 -2.8 81 166 A N S < S+ 0 0 65 -4,-1.1 -4,-0.3 -5,-0.4 2,-0.3 0.868 75.1 123.2 64.0 37.8 12.3 45.6 -6.1 82 167 A K - 0 0 60 -6,-2.0 -1,-0.3 -9,-0.1 2,-0.2 -0.811 66.2-118.5-124.0 165.1 11.0 48.9 -7.7 83 168 A S >> - 0 0 57 -2,-0.3 3,-1.2 -3,-0.1 4,-0.6 -0.578 44.4-101.6 -92.8 162.6 11.9 51.4 -10.4 84 169 A I G >4 S+ 0 0 7 1,-0.3 3,-0.8 -2,-0.2 8,-0.1 0.849 123.6 53.0 -58.7 -32.8 12.6 55.0 -9.2 85 170 A N G 34 S+ 0 0 107 1,-0.2 -1,-0.3 -57,-0.1 -56,-0.0 0.658 103.0 58.7 -78.1 -13.2 9.1 56.2 -10.3 86 171 A E G <4 S+ 0 0 119 -3,-1.2 -1,-0.2 2,-0.0 -2,-0.2 0.595 85.0 109.1 -86.7 -14.7 7.5 53.3 -8.3 87 172 A L << - 0 0 13 -3,-0.8 2,-0.1 -4,-0.6 -54,-0.0 -0.270 65.4-129.8 -66.0 149.4 9.1 54.6 -5.0 88 173 A S > - 0 0 22 1,-0.1 4,-2.3 51,-0.0 5,-0.2 -0.433 28.7-106.1 -88.2 168.4 7.0 56.2 -2.2 89 174 A I H > S+ 0 0 19 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.922 123.9 51.2 -61.3 -41.9 8.1 59.6 -0.5 90 175 A A H > S+ 0 0 1 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.838 111.0 47.8 -62.4 -38.6 9.2 57.6 2.6 91 176 A Q H > S+ 0 0 11 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.919 110.8 50.5 -70.7 -42.7 11.3 55.2 0.4 92 177 A M H X S+ 0 0 8 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.897 111.8 48.3 -58.5 -45.2 12.9 58.0 -1.5 93 178 A A H X S+ 0 0 0 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.850 108.5 55.3 -65.2 -36.2 13.8 59.7 1.9 94 179 A M H >< S+ 0 0 6 -4,-1.7 3,-1.1 2,-0.2 4,-0.3 0.947 111.5 42.2 -60.8 -51.9 15.2 56.3 3.2 95 180 A I H >< S+ 0 0 1 -4,-2.2 3,-1.3 1,-0.2 -2,-0.2 0.851 108.6 62.0 -62.3 -39.0 17.7 56.0 0.1 96 181 A A H 3< S+ 0 0 1 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.640 101.8 53.0 -61.2 -19.9 18.5 59.8 0.5 97 182 A G T << S+ 0 0 1 -3,-1.1 4,-0.4 -4,-0.6 -1,-0.2 0.492 93.6 72.5 -95.9 -9.1 19.9 59.1 4.0 98 183 A L S X S+ 0 0 1 -3,-1.3 3,-0.5 -4,-0.3 7,-0.2 0.765 74.2 75.4 -78.4 -35.8 22.3 56.3 3.1 99 184 A P T 3 S+ 0 0 5 0, 0.0 680,-0.3 0, 0.0 -1,-0.1 0.862 89.4 58.7 -49.7 -46.7 25.1 58.2 1.2 100 185 A K T 3 S- 0 0 77 1,-0.3 -2,-0.1 -3,-0.1 679,-0.1 0.844 134.4 -6.9 -48.4 -49.0 26.8 59.7 4.4 101 186 A A <> - 0 0 31 -3,-0.5 4,-1.6 -4,-0.4 2,-1.3 -0.706 64.5-162.5-153.3 90.0 27.4 56.2 6.0 102 187 A P T 4 S+ 0 0 23 0, 0.0 -35,-0.2 0, 0.0 -4,-0.1 0.060 91.8 37.7 -71.0 34.2 25.8 53.2 4.1 103 188 A S T 4 S+ 0 0 85 -2,-1.3 -5,-0.0 -5,-0.1 6,-0.0 0.423 109.9 53.8-144.5 -42.6 26.2 51.0 7.2 104 189 A K T 4 S+ 0 0 130 1,-0.2 9,-0.2 -3,-0.1 10,-0.1 0.761 126.8 28.8 -67.5 -26.4 25.4 53.2 10.2 105 190 A Y S < S+ 0 0 28 -4,-1.6 -1,-0.2 -7,-0.2 -8,-0.1 0.373 87.3 131.4-112.8 -3.9 22.1 54.1 8.4 106 191 A N > - 0 0 6 -5,-0.3 4,-2.8 1,-0.1 8,-0.3 -0.326 52.9-145.5 -55.4 121.4 21.6 50.8 6.4 107 192 A P T 4 S+ 0 0 3 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.699 98.9 48.9 -68.2 -11.9 17.9 49.6 6.9 108 193 A V T 4 S+ 0 0 60 2,-0.2 -5,-0.0 3,-0.1 -2,-0.0 0.961 122.0 29.5 -81.9 -62.4 19.1 46.0 6.8 109 194 A V T 4 S+ 0 0 104 1,-0.2 -1,-0.1 2,-0.1 -6,-0.0 0.671 140.2 18.5 -76.3 -21.7 22.0 46.2 9.3 110 195 A N X + 0 0 43 -4,-2.8 4,-2.1 1,-0.1 -1,-0.2 -0.419 62.3 164.2-147.5 68.7 20.6 49.1 11.4 111 196 A P H > S+ 0 0 57 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.827 76.4 62.4 -55.1 -32.8 16.7 49.5 11.0 112 197 A E H > S+ 0 0 118 2,-0.2 4,-1.5 1,-0.2 3,-0.2 0.943 111.5 32.8 -53.2 -65.4 16.6 51.6 14.2 113 198 A R H > S+ 0 0 99 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.798 112.8 64.9 -64.9 -35.6 18.8 54.5 13.0 114 199 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 -8,-0.3 -2,-0.2 0.902 105.6 43.4 -56.2 -46.0 17.5 54.1 9.4 115 200 A L H X S+ 0 0 51 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.922 113.5 52.0 -64.5 -45.0 14.0 55.1 10.5 116 201 A E H X S+ 0 0 119 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.904 114.0 43.1 -57.7 -45.8 15.4 58.0 12.6 117 202 A R H X S+ 0 0 18 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.970 113.8 51.5 -64.2 -55.1 17.4 59.3 9.6 118 203 A R H X S+ 0 0 7 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.869 113.0 44.0 -47.1 -53.6 14.5 58.8 7.1 119 204 A N H X S+ 0 0 42 -4,-2.6 4,-3.1 2,-0.2 -1,-0.2 0.831 108.9 57.0 -66.9 -34.8 12.0 60.7 9.3 120 205 A W H X S+ 0 0 96 -4,-1.7 4,-2.5 -5,-0.3 -2,-0.2 0.961 109.7 46.4 -59.1 -48.2 14.5 63.5 10.0 121 206 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.900 112.3 49.4 -56.9 -48.4 14.8 63.9 6.2 122 207 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.930 110.8 50.8 -59.6 -44.4 10.9 63.9 5.9 123 208 A G H X S+ 0 0 13 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.904 112.5 46.0 -55.9 -46.2 10.8 66.5 8.7 124 209 A R H X S+ 0 0 18 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.844 110.4 53.9 -65.6 -37.5 13.4 68.6 6.8 125 210 A M H <>S+ 0 0 0 -4,-2.8 5,-2.4 2,-0.2 6,-1.2 0.836 109.7 48.0 -64.5 -38.1 11.4 68.1 3.5 126 211 A L H ><5S+ 0 0 45 -4,-2.1 3,-1.4 4,-0.2 -2,-0.2 0.937 111.1 49.9 -68.7 -47.0 8.3 69.4 5.2 127 212 A Q H 3<5S+ 0 0 87 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.854 110.7 50.9 -57.6 -40.3 10.1 72.4 6.6 128 213 A L T 3<5S- 0 0 71 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.470 113.9-117.7 -77.1 -4.6 11.6 73.2 3.1 129 214 A G T < 5S+ 0 0 64 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.701 82.1 121.7 71.9 22.2 8.0 73.1 1.5 130 215 A Y S - 0 0 62 -2,-0.3 4,-2.1 -3,-0.1 5,-0.1 -0.397 31.1-109.7 -81.8 163.9 2.9 68.9 2.1 133 218 A Q H > S+ 0 0 118 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.865 120.8 57.9 -64.9 -33.0 1.8 67.8 5.6 134 219 A A H > S+ 0 0 77 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.906 111.8 41.7 -60.3 -43.5 -0.7 65.3 4.1 135 220 A E H > S+ 0 0 66 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.825 113.7 55.3 -70.5 -34.7 2.3 63.7 2.3 136 221 A Y H X S+ 0 0 48 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.944 110.0 42.4 -64.8 -50.6 4.4 64.1 5.5 137 222 A Q H X S+ 0 0 100 -4,-3.2 4,-1.3 2,-0.2 -2,-0.2 0.880 115.7 51.1 -63.2 -41.1 1.9 62.2 7.8 138 223 A K H < S+ 0 0 98 -4,-1.7 4,-0.3 -5,-0.2 -2,-0.2 0.943 118.4 37.4 -58.1 -54.5 1.4 59.5 5.1 139 224 A A H >< S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.925 112.7 53.0 -67.8 -52.2 5.2 59.0 4.7 140 225 A V H 3< S+ 0 0 42 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.784 107.9 53.5 -56.5 -31.7 6.4 59.4 8.3 141 226 A A T 3< S+ 0 0 85 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.543 88.3 107.7 -80.7 -12.3 3.9 56.7 9.5 142 227 A E < - 0 0 38 -3,-1.6 -3,-0.0 -4,-0.3 2,-0.0 -0.365 67.3-128.2 -68.4 146.6 5.1 54.1 6.9 143 228 A P - 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0 0 59 -2,-0.3 4,-2.1 -3,-0.1 5,-0.1 -0.387 30.6-110.0 -80.8 163.8 63.2 28.0 3.5 738 218 B Q H > S+ 0 0 121 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.859 120.8 58.2 -65.0 -32.7 63.3 27.9 7.4 739 219 B A H > S+ 0 0 78 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.910 111.6 41.3 -60.2 -44.2 66.0 30.8 7.2 740 220 B E H > S+ 0 0 71 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.824 113.9 55.4 -70.9 -34.7 63.3 32.8 5.3 741 221 B Y H X S+ 0 0 48 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.948 110.3 42.0 -64.7 -50.8 60.6 31.5 7.7 742 222 B Q H X S+ 0 0 103 -4,-3.2 4,-1.3 2,-0.2 -2,-0.2 0.881 115.9 51.2 -63.1 -41.3 62.4 32.7 10.9 743 223 B K H < S+ 0 0 129 -4,-1.8 4,-0.3 -5,-0.2 -2,-0.2 0.942 118.2 37.3 -57.4 -54.4 63.4 36.0 9.3 744 224 B A H >< S+ 0 0 1 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.923 112.6 53.6 -67.8 -52.5 59.7 36.7 8.1 745 225 B V H 3< S+ 0 0 41 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.784 107.7 53.4 -55.7 -32.1 57.7 35.3 11.2 746 226 B A T 3< S+ 0 0 86 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.545 88.4 105.7 -80.8 -12.7 59.8 37.6 13.6 747 227 B E < - 0 0 23 -3,-1.6 -3,-0.0 -4,-0.3 -4,-0.0 -0.362 67.1-129.9 -67.9 148.5 59.0 40.8 11.6 748 228 B P - 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