==== 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 3UDX . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1A; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR S.HAN . 1193 8 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49801.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 766 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 187 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 11 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 0.9 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 . 1 0.1 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 . 59 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 313 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.3 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 6 0 2 2 4 5 2 5 1 1 0 2 1 2 1 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 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 0 0 PARALLEL BRIDGES PER LADDER . 9 7 3 12 3 3 3 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 . 5 1 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 0 176 0, 0.0 17,-0.1 0, 0.0 475,-0.1 0.000 360.0 360.0 360.0 94.7 -27.6 41.1 15.2 2 28 A P - 0 0 40 0, 0.0 2,-0.4 0, 0.0 15,-0.2 -0.235 360.0 -85.4 -77.8 170.4 -27.8 38.5 12.4 3 29 A L E -A 16 0A 0 13,-2.7 13,-3.1 174,-0.4 2,-0.4 -0.615 51.9-152.2 -69.4 121.7 -30.1 35.5 11.7 4 30 A Q E -Ab 15 182A 27 177,-1.9 179,-3.1 -2,-0.4 2,-0.5 -0.896 8.7-157.0-106.4 133.6 -28.5 32.7 13.8 5 31 A V E -Ab 14 183A 0 9,-2.4 8,-2.8 -2,-0.4 9,-1.4 -0.951 14.2-173.4-114.3 125.2 -28.8 28.9 12.9 6 32 A Y E -Ab 12 184A 28 177,-2.7 179,-2.2 -2,-0.5 181,-0.3 -0.914 19.9-129.4-121.4 149.3 -28.4 26.2 15.6 7 33 A T > - 0 0 2 4,-2.2 3,-2.0 -2,-0.3 4,-0.2 -0.406 44.3 -94.0 -84.6 164.5 -28.2 22.4 15.6 8 34 A A T 3 S+ 0 0 58 179,-3.2 180,-0.1 1,-0.3 -1,-0.1 0.689 126.2 61.3 -54.7 -21.6 -30.3 20.3 18.1 9 35 A D T 3 S- 0 0 72 178,-0.4 -1,-0.3 2,-0.1 179,-0.1 0.118 121.0-107.8 -92.1 18.7 -27.4 20.4 20.6 10 36 A N S < S+ 0 0 84 -3,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.720 72.1 143.1 59.8 30.0 -27.6 24.2 20.7 11 37 A Q - 0 0 124 -4,-0.2 -4,-2.2 1,-0.0 2,-0.4 -0.875 53.7-118.6-102.6 132.2 -24.3 24.8 18.7 12 38 A L E +A 6 0A 62 -2,-0.4 -6,-0.2 -6,-0.2 3,-0.1 -0.530 40.3 162.1 -70.7 117.7 -24.1 27.7 16.3 13 39 A I E + 0 0 10 -8,-2.8 143,-0.6 -2,-0.4 142,-0.4 0.689 60.9 26.2-109.5 -26.2 -23.6 26.6 12.7 14 40 A A E -A 5 0A 3 -9,-1.4 -9,-2.4 140,-0.1 2,-0.3 -0.972 48.8-168.8-142.5 154.4 -24.6 29.6 10.6 15 41 A E E -AC 4 153A 56 138,-2.1 138,-2.5 -2,-0.3 2,-0.6 -0.954 8.7-168.5-142.6 115.2 -24.9 33.5 10.8 16 42 A Y E -AC 3 152A 3 -13,-3.1 -13,-2.7 -2,-0.3 2,-0.4 -0.938 10.5-155.4-112.8 104.9 -26.8 35.3 8.1 17 43 A G + 0 0 11 134,-2.4 161,-0.1 -2,-0.6 3,-0.1 -0.693 17.5 173.3 -82.4 128.6 -26.3 39.1 8.3 18 44 A G + 0 0 4 -2,-0.4 -1,-0.1 1,-0.4 157,-0.1 0.259 54.1 0.3-101.8-131.3 -29.0 41.3 6.7 19 45 A K S S- 0 0 78 50,-0.1 -1,-0.4 1,-0.0 2,-0.4 -0.377 74.8-151.7 -61.0 133.0 -29.4 45.1 6.8 20 46 A L E +f 69 0B 37 48,-3.7 50,-2.2 -3,-0.1 2,-0.3 -0.936 23.3 169.4-120.0 141.5 -26.5 46.7 8.8 21 47 A S E +f 70 0B 62 -2,-0.4 50,-0.1 48,-0.2 41,-0.1 -0.951 7.7 179.8-148.7 122.4 -26.2 49.9 10.9 22 48 A I - 0 0 69 48,-0.5 51,-0.4 -2,-0.3 52,-0.2 -0.883 24.9-148.6-122.9 92.5 -23.3 50.8 13.2 23 49 A P - 0 0 95 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.366 14.5-165.1 -67.6 144.1 -24.1 54.3 14.6 24 50 A V - 0 0 29 -2,-0.0 2,-0.2 2,-0.0 37,-0.1 -0.930 26.5-107.1-126.9 154.0 -21.3 56.7 15.5 25 51 A E > - 0 0 102 -2,-0.3 3,-0.8 1,-0.1 4,-0.2 -0.519 33.6-124.6 -72.3 142.9 -20.9 59.8 17.5 26 52 A Y G > S+ 0 0 73 1,-0.2 3,-1.3 2,-0.2 -1,-0.1 0.817 110.4 58.6 -62.5 -31.1 -20.5 62.8 15.1 27 53 A K G 3 S+ 0 0 174 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.732 96.5 63.2 -69.4 -25.0 -17.2 63.8 16.9 28 54 A Q G < S+ 0 0 87 -3,-0.8 -1,-0.3 2,-0.1 -2,-0.2 0.523 83.1 104.1 -74.3 -10.7 -15.8 60.4 16.0 29 55 A I S < S- 0 0 10 -3,-1.3 5,-0.0 -4,-0.2 56,-0.0 -0.638 78.8-120.7 -80.9 126.9 -16.1 61.2 12.3 30 56 A P >> - 0 0 17 0, 0.0 3,-1.3 0, 0.0 4,-1.3 -0.423 20.9-129.9 -59.1 132.7 -12.9 62.1 10.3 31 57 A P H 3> S+ 0 0 88 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.867 106.3 63.0 -54.1 -35.6 -13.4 65.7 8.9 32 58 A N H 3> S+ 0 0 47 1,-0.2 4,-1.6 2,-0.2 5,-0.0 0.772 100.9 52.4 -57.7 -30.5 -12.4 64.5 5.4 33 59 A F H <> S+ 0 0 1 -3,-1.3 4,-1.6 2,-0.2 -1,-0.2 0.922 109.9 46.3 -73.0 -44.0 -15.4 62.1 5.4 34 60 A I H X S+ 0 0 10 -4,-1.3 4,-1.8 1,-0.2 -2,-0.2 0.913 113.0 52.3 -61.8 -42.0 -17.8 65.0 6.2 35 61 A H H X S+ 0 0 43 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.814 103.5 56.4 -61.6 -38.3 -15.9 67.1 3.5 36 62 A A H < S+ 0 0 0 -4,-1.6 4,-0.5 2,-0.2 -1,-0.2 0.911 108.7 46.9 -60.8 -44.7 -16.5 64.2 0.9 37 63 A F H >< S+ 0 0 3 -4,-1.6 3,-0.5 1,-0.2 4,-0.4 0.841 110.5 53.5 -66.0 -33.6 -20.3 64.5 1.6 38 64 A L H 3< S+ 0 0 3 -4,-1.8 3,-0.4 1,-0.2 -1,-0.2 0.810 111.0 45.5 -70.2 -30.3 -20.0 68.3 1.2 39 65 A A T 3< S+ 0 0 1 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.483 91.0 88.4 -90.1 -2.4 -18.3 67.9 -2.2 40 66 A A S < S+ 0 0 2 -3,-0.5 2,-0.3 -4,-0.5 -1,-0.2 0.781 91.9 35.1 -65.0 -34.1 -20.9 65.2 -3.3 41 67 A E S S- 0 0 18 -4,-0.4 3,-0.1 -3,-0.4 -1,-0.1 -0.958 71.5-135.8-126.3 149.1 -23.4 67.8 -4.8 42 68 A D S S+ 0 0 57 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.885 88.9 33.6 -66.4 -41.9 -22.8 71.1 -6.6 43 69 A S - 0 0 25 899,-0.0 2,-0.4 6,-0.0 -1,-0.2 -0.971 55.8-178.1-132.1 129.0 -25.5 73.0 -4.8 44 70 A S + 0 0 17 -2,-0.4 7,-0.1 4,-0.2 8,-0.0 -0.951 7.7 169.3-116.0 132.0 -26.9 72.9 -1.2 45 71 A F 0 0 10 -2,-0.4 1025,-1.7 1022,-0.1 1026,-0.2 0.142 360.0 360.0-127.8 17.4 -29.8 75.3 -0.2 46 72 A F 0 0 0 1023,-0.3 5,-0.2 1024,-0.2 6,-0.1 -0.379 360.0 360.0 -63.4 360.0 -30.7 73.8 3.2 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 92 0, 0.0 -4,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 2.9 -20.0 77.3 1.1 49 134 A N >> + 0 0 6 1,-0.1 4,-1.5 2,-0.1 3,-0.8 0.140 360.0 133.2-117.2 22.7 -21.6 74.0 2.4 50 135 A L H 3> S+ 0 0 46 1,-0.2 4,-1.2 2,-0.2 3,-0.2 0.774 70.9 42.8 -35.2 -62.2 -22.0 75.1 6.1 51 136 A S H 3> S+ 0 0 24 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.762 108.0 59.3 -65.1 -32.7 -25.7 74.1 6.7 52 137 A K H <> S+ 0 0 2 -3,-0.8 4,-3.3 2,-0.2 -1,-0.2 0.901 102.7 54.3 -65.0 -38.9 -25.3 70.7 4.9 53 138 A E H X S+ 0 0 69 -4,-1.5 4,-0.9 -3,-0.2 -2,-0.2 0.919 111.2 45.1 -59.0 -44.2 -22.5 69.8 7.5 54 139 A D H < S+ 0 0 47 -4,-1.2 4,-0.3 1,-0.2 3,-0.3 0.883 117.7 43.3 -67.3 -39.5 -25.0 70.6 10.3 55 140 A I H >< S+ 0 0 0 -4,-2.5 3,-2.2 1,-0.2 4,-0.4 0.881 100.3 70.8 -74.2 -36.5 -27.9 68.6 8.6 56 141 A L H >X S+ 0 0 0 -4,-3.3 4,-2.2 1,-0.3 3,-2.1 0.808 87.5 65.5 -44.8 -45.1 -25.6 65.6 7.6 57 142 A S T 3< S+ 0 0 50 -4,-0.9 4,-0.3 1,-0.3 -1,-0.3 0.739 96.7 57.1 -51.1 -31.2 -25.3 64.6 11.4 58 143 A L T <4 S+ 0 0 27 -3,-2.2 -1,-0.3 -4,-0.3 -2,-0.2 0.649 120.8 25.8 -72.7 -24.6 -29.1 63.8 11.2 59 144 A Y T X> S+ 0 0 2 -3,-2.1 4,-2.5 -4,-0.4 3,-2.2 0.539 90.5 99.0-117.4 -18.0 -28.6 61.3 8.4 60 145 A V T 3< S+ 0 0 4 -4,-2.2 12,-2.1 1,-0.3 -3,-0.1 0.657 92.5 38.8 -49.3 -29.7 -25.0 60.1 8.7 61 146 A N T 34 S+ 0 0 36 -4,-0.3 -1,-0.3 10,-0.3 9,-0.1 0.345 122.0 43.5-105.3 5.3 -26.0 56.8 10.5 62 147 A K T <4 S+ 0 0 89 -3,-2.2 -2,-0.2 -41,-0.1 -1,-0.1 0.640 75.1 120.1-121.2 -32.3 -29.1 56.2 8.4 63 148 A I < - 0 0 3 -4,-2.5 8,-3.2 7,-0.2 2,-0.5 -0.144 66.4-122.0 -46.0 128.0 -28.2 56.9 4.7 64 149 A F E +G 70 0B 59 709,-0.4 6,-0.2 6,-0.2 -1,-0.1 -0.678 33.8 177.1 -78.0 119.8 -28.7 53.8 2.6 65 150 A L E - 0 0 0 4,-3.2 5,-0.1 -2,-0.5 -1,-0.1 0.257 44.1 -98.2-111.3 12.6 -25.4 53.1 1.0 66 151 A G E > S+G 69 0B 2 3,-0.6 3,-1.5 40,-0.1 -1,-0.3 0.102 97.1 56.2 86.6 156.1 -26.1 49.9 -1.0 67 152 A K T 3 S- 0 0 105 1,-0.3 3,-0.1 35,-0.1 36,-0.0 0.886 133.3 -53.8 53.8 47.2 -25.5 46.2 -0.3 68 153 A N T 3 S+ 0 0 52 1,-0.2 -48,-3.7 -49,-0.1 2,-0.5 0.529 100.7 142.3 66.8 13.0 -27.4 46.3 3.1 69 154 A A E < +fG 20 66B 0 -3,-1.5 -4,-3.2 -50,-0.2 -3,-0.6 -0.765 26.5 179.9 -91.8 123.6 -25.4 49.3 4.4 70 155 A Y E +fG 21 64B 33 -50,-2.2 -48,-0.5 -2,-0.5 4,-0.3 -0.979 60.2 2.8-123.2 105.9 -27.2 51.9 6.4 71 156 A G S > S- 0 0 1 -8,-3.2 4,-1.9 -2,-0.5 3,-0.4 0.098 93.3 -75.8 94.1 155.0 -24.9 54.7 7.6 72 157 A I H > S+ 0 0 2 -12,-2.1 4,-2.3 1,-0.2 5,-0.1 0.812 125.5 50.7 -52.2 -45.4 -21.2 55.4 7.0 73 158 A A H > S+ 0 0 9 -51,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.868 109.5 51.2 -66.9 -37.6 -19.7 52.8 9.4 74 159 A A H > S+ 0 0 0 -3,-0.4 4,-2.9 -4,-0.3 -1,-0.2 0.905 111.6 49.1 -65.9 -38.4 -21.9 50.0 7.9 75 160 A A H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.4 0.904 109.5 50.7 -66.7 -41.0 -20.6 51.1 4.4 76 161 A A H X S+ 0 0 0 -4,-2.3 6,-1.9 2,-0.2 4,-1.5 0.883 116.1 42.7 -63.0 -40.4 -16.9 51.1 5.5 77 162 A K H X S+ 0 0 90 -4,-2.1 4,-1.9 4,-0.3 -2,-0.2 0.954 116.6 46.5 -68.2 -54.7 -17.4 47.6 7.0 78 163 A I H < S+ 0 0 7 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.862 124.7 28.6 -58.7 -44.9 -19.4 46.2 4.0 79 164 A Y H < S+ 0 0 1 -4,-2.7 68,-2.7 -5,-0.2 -1,-0.2 0.760 140.1 13.7 -89.9 -31.4 -17.2 47.5 1.2 80 165 A Y H < S- 0 0 6 -4,-1.5 -3,-0.2 -5,-0.4 -2,-0.2 0.465 87.0-122.6-128.1 -4.6 -13.7 47.6 2.8 81 166 A N S < S+ 0 0 73 -4,-1.9 -4,-0.3 -5,-0.4 2,-0.2 0.844 75.2 124.5 58.9 36.5 -13.9 45.7 6.1 82 167 A K - 0 0 60 -6,-1.9 2,-0.3 -9,-0.1 -1,-0.2 -0.726 66.4-119.8-121.2 166.9 -12.7 48.9 7.7 83 168 A S > - 0 0 59 -2,-0.2 3,-1.9 -3,-0.1 4,-0.3 -0.687 42.3-105.6 -97.5 157.9 -13.7 51.3 10.4 84 169 A I G > S+ 0 0 7 -2,-0.3 3,-1.2 1,-0.3 -1,-0.1 0.847 121.3 57.1 -55.9 -35.8 -14.4 54.9 9.3 85 170 A N G 3 S+ 0 0 112 1,-0.2 -1,-0.3 -57,-0.0 -56,-0.0 0.387 103.5 55.5 -77.8 4.4 -11.1 56.1 10.8 86 171 A E G < S+ 0 0 120 -3,-1.9 -1,-0.2 2,-0.1 2,-0.2 0.335 84.6 109.2-112.4 -4.1 -9.2 53.5 8.6 87 172 A L < - 0 0 14 -3,-1.2 2,-0.1 -4,-0.3 -54,-0.0 -0.563 65.5-127.7 -79.9 145.9 -10.6 54.7 5.3 88 173 A S > - 0 0 28 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.415 30.8-104.3 -81.5 160.6 -8.4 56.5 2.7 89 174 A I H > S+ 0 0 29 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.900 123.5 52.6 -51.3 -44.2 -9.6 59.9 1.2 90 175 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.899 108.7 47.8 -59.8 -46.7 -10.5 58.0 -2.1 91 176 A Q H > S+ 0 0 9 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.861 111.2 52.0 -64.9 -35.2 -12.7 55.4 -0.2 92 177 A M H X S+ 0 0 8 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.919 110.6 47.8 -65.8 -43.6 -14.4 58.3 1.7 93 178 A A H X S+ 0 0 0 -4,-2.5 4,-0.7 1,-0.2 -2,-0.2 0.873 109.2 55.9 -65.0 -35.0 -15.1 59.9 -1.7 94 179 A M H >< S+ 0 0 4 -4,-2.3 3,-0.9 1,-0.2 4,-0.5 0.934 109.9 42.6 -60.8 -52.6 -16.4 56.5 -2.9 95 180 A I H >< S+ 0 0 0 -4,-2.1 3,-1.3 1,-0.2 -1,-0.2 0.862 109.6 58.4 -61.8 -38.5 -19.0 56.1 -0.1 96 181 A A H 3< S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.3 4,-0.2 0.638 101.2 58.4 -68.7 -15.0 -20.1 59.9 -0.4 97 182 A G T << S+ 0 0 1 -3,-0.9 4,-0.5 -4,-0.7 3,-0.3 0.649 95.0 68.5 -85.0 -18.4 -20.9 59.1 -4.1 98 183 A L S < S+ 0 0 1 -3,-1.3 3,-0.5 -4,-0.5 7,-0.2 0.847 75.3 74.1 -74.9 -40.7 -23.4 56.5 -3.1 99 184 A P S S+ 0 0 4 0, 0.0 676,-0.3 0, 0.0 -1,-0.2 0.789 93.1 56.0 -46.4 -41.2 -26.5 58.3 -1.4 100 185 A K S S- 0 0 80 -3,-0.3 675,-0.1 1,-0.3 -2,-0.1 0.918 134.2 -3.7 -58.9 -51.7 -27.9 59.8 -4.6 101 186 A A > - 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0 0 59 -2,-0.3 4,-3.0 1,-0.1 5,-0.1 -0.450 30.9-112.4 -77.8 154.2 -4.3 69.4 -0.9 133 218 A Q H > S+ 0 0 102 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.866 122.2 57.0 -52.0 -38.1 -3.2 68.7 -4.5 134 219 A A H > S+ 0 0 75 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.943 110.1 43.0 -58.0 -49.7 -0.7 66.1 -2.9 135 220 A E H > S+ 0 0 76 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.941 115.7 50.0 -62.1 -47.8 -3.8 64.4 -1.3 136 221 A Y H X S+ 0 0 53 -4,-3.0 4,-2.5 2,-0.2 5,-0.3 0.898 108.4 50.1 -56.9 -53.2 -5.8 64.7 -4.6 137 222 A Q H X S+ 0 0 112 -4,-3.3 4,-1.4 2,-0.2 -1,-0.2 0.924 115.0 45.1 -53.2 -47.1 -3.0 63.3 -6.9 138 223 A K H X S+ 0 0 159 -4,-1.9 4,-1.2 -5,-0.2 3,-0.2 0.965 114.0 50.0 -58.2 -56.7 -2.6 60.3 -4.5 139 224 A A H < S+ 0 0 2 -4,-2.7 3,-0.3 1,-0.2 -2,-0.2 0.827 108.9 48.1 -52.7 -50.6 -6.5 59.8 -4.2 140 225 A V H < S+ 0 0 33 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.873 112.0 49.3 -62.6 -40.7 -7.4 59.8 -8.0 141 226 A A H < S+ 0 0 88 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.746 90.6 101.9 -67.7 -27.2 -4.7 57.3 -9.0 142 227 A E S < S- 0 0 37 -4,-1.2 2,-0.0 -3,-0.3 -3,-0.0 -0.358 73.6-129.1 -61.7 129.9 -5.8 55.0 -6.1 143 228 A P - 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0 0 29 -3,-0.5 4,-2.3 -4,-0.4 -1,-0.3 -0.793 66.4-173.8-148.3 91.1 -39.2 38.8 -5.5 703 187 B P T 4 S+ 0 0 22 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.725 88.6 42.5 -66.2 -19.3 -41.1 42.1 -4.9 704 188 B S T 4 S+ 0 0 83 2,-0.2 3,-0.2 -5,-0.1 7,-0.1 0.813 116.1 45.8 -92.4 -35.5 -39.5 43.8 -7.9 705 189 B K T 4 S+ 0 0 99 1,-0.2 9,-0.1 -6,-0.1 -1,-0.1 0.825 123.6 35.5 -74.3 -34.7 -39.7 40.9 -10.4 706 190 B Y S < S+ 0 0 25 -4,-2.3 -1,-0.2 -7,-0.2 -2,-0.2 0.332 86.9 136.4-100.7 4.0 -43.4 40.1 -9.4 707 191 B N > - 0 0 4 -3,-0.2 4,-1.9 -5,-0.1 8,-0.3 -0.270 51.5-145.0 -56.0 129.5 -44.5 43.8 -8.9 708 192 B P T 4 S+ 0 0 2 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.788 98.6 50.7 -67.3 -24.6 -47.9 44.7 -10.4 709 193 B V T 4 S+ 0 0 58 2,-0.1 -2,-0.0 1,-0.1 38,-0.0 0.966 123.8 23.0 -74.7 -58.4 -46.7 48.2 -11.2 710 194 B V T 4 S+ 0 0 98 1,-0.2 -1,-0.1 -6,-0.1 -6,-0.1 0.861 136.7 28.5 -80.6 -40.4 -43.3 47.4 -13.1 711 195 B N X + 0 0 66 -4,-1.9 4,-2.1 1,-0.1 -1,-0.2 -0.649 64.6 157.5-120.7 72.9 -44.1 43.8 -14.3 712 196 B P H > S+ 0 0 56 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.900 78.4 49.0 -64.7 -37.4 -47.9 43.5 -14.7 713 197 B E H > S+ 0 0 159 2,-0.2 4,-1.6 1,-0.2 3,-0.3 0.976 114.9 43.1 -61.9 -56.7 -47.6 40.5 -17.2 714 198 B R H > S+ 0 0 76 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.821 113.5 54.9 -56.4 -39.0 -45.2 38.5 -14.9 715 199 B A H X S+ 0 0 1 -4,-2.1 4,-2.6 -8,-0.3 -1,-0.2 0.880 106.5 48.1 -63.0 -47.5 -47.4 39.4 -11.8 716 200 B L H X S+ 0 0 45 -4,-2.0 4,-2.5 -3,-0.3 5,-0.2 0.821 106.8 57.7 -66.2 -33.0 -50.6 38.0 -13.3 717 201 B E H X S+ 0 0 101 -4,-1.6 4,-1.4 2,-0.2 -1,-0.2 0.917 112.9 40.9 -60.0 -46.0 -48.8 34.8 -14.3 718 202 B R H X S+ 0 0 22 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.924 114.8 50.7 -67.3 -50.3 -47.9 34.4 -10.5 719 203 B R H X S+ 0 0 6 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.912 110.9 47.9 -55.2 -52.4 -51.4 35.5 -9.2 720 204 B N H X S+ 0 0 50 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.848 110.2 52.7 -59.3 -40.0 -53.3 33.1 -11.4 721 205 B W H X S+ 0 0 97 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.884 109.7 48.0 -62.8 -43.6 -51.0 30.2 -10.5 722 206 B I H X S+ 0 0 0 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.891 112.3 50.0 -62.7 -43.0 -51.6 30.8 -6.7 723 207 B L H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.870 111.2 49.0 -61.4 -42.4 -55.3 31.0 -7.4 724 208 B G H X S+ 0 0 15 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.852 113.6 45.6 -64.9 -39.2 -55.0 27.7 -9.3 725 209 B R H X S+ 0 0 47 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.731 111.4 53.6 -75.5 -24.3 -53.1 26.2 -6.3 726 210 B M H X>S+ 0 0 0 -4,-1.6 5,-2.0 2,-0.2 6,-0.9 0.893 109.5 48.6 -73.7 -42.8 -55.8 27.7 -4.0 727 211 B L H ><5S+ 0 0 48 -4,-2.4 3,-1.5 4,-0.2 -2,-0.2 0.951 110.8 49.8 -60.0 -53.4 -58.5 26.0 -6.0 728 212 B Q H 3<5S+ 0 0 90 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.814 109.0 52.2 -55.9 -39.5 -56.6 22.6 -5.9 729 213 B L H 3<5S- 0 0 97 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.579 115.4-115.6 -75.6 -10.8 -56.1 22.8 -2.1 730 214 B G T <<5S+ 0 0 61 -3,-1.5 -3,-0.2 -4,-0.5 -2,-0.1 0.524 82.4 123.6 84.1 11.4 -59.9 23.5 -1.7 731 215 B Y S - 0 0 55 -2,-0.3 4,-2.3 1,-0.1 5,-0.1 -0.245 33.0-108.1 -75.1 169.0 -64.6 27.3 -5.0 734 218 B Q H > S+ 0 0 130 2,-0.2 4,-1.7 1,-0.2 -1,-0.1 0.815 122.3 50.5 -67.2 -32.5 -64.6 26.9 -8.8 735 219 B A H > S+ 0 0 77 2,-0.2 4,-1.9 3,-0.1 5,-0.2 0.897 109.5 48.9 -71.9 -46.2 -66.8 30.0 -9.1 736 220 B E H > S+ 0 0 79 1,-0.2 4,-2.8 2,-0.2 3,-0.4 0.973 112.9 49.1 -56.8 -54.1 -64.5 32.1 -6.9 737 221 B Y H X S+ 0 0 53 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.810 107.6 54.4 -52.8 -43.9 -61.5 30.9 -9.0 738 222 B Q H X S+ 0 0 115 -4,-1.7 4,-1.1 2,-0.2 -1,-0.2 0.897 115.4 38.1 -63.8 -39.5 -63.4 31.8 -12.3 739 223 B K H X S+ 0 0 129 -4,-1.9 4,-1.2 -3,-0.4 3,-0.2 0.951 116.4 52.0 -72.5 -51.8 -64.0 35.4 -11.2 740 224 B A H < S+ 0 0 2 -4,-2.8 3,-0.5 1,-0.2 -2,-0.2 0.873 110.4 47.1 -51.5 -48.4 -60.6 35.8 -9.5 741 225 B V H < S+ 0 0 34 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.853 114.2 48.7 -63.2 -37.4 -58.5 34.6 -12.5 742 226 B A H < S+ 0 0 75 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.615 87.8 107.8 -78.8 -18.3 -60.6 36.9 -14.9 743 227 B E < - 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