==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 02-JUN-10 3NB6 . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1A; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR P.SLIZ,Y.YUAN,S.WALKER,D.KAHNE . 183 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10321.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 120 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 46.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 0 0 0 1 2 0 1 2 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 61 A Q 0 0 122 0, 0.0 109,-0.0 0, 0.0 108,-0.0 0.000 360.0 360.0 360.0 27.0 20.8 36.5 21.6 2 62 A K + 0 0 193 3,-0.0 3,-0.1 110,-0.0 101,-0.0 -0.006 360.0 115.5-129.1 21.9 20.3 39.4 24.0 3 63 A R S S+ 0 0 195 1,-0.2 2,-0.6 108,-0.0 -1,-0.0 0.988 70.6 28.3 -58.4 -81.4 19.8 37.3 27.1 4 64 A F + 0 0 92 107,-0.3 111,-0.4 98,-0.1 2,-0.4 -0.763 64.1 177.5 -95.5 119.6 22.7 38.0 29.5 5 65 A Y - 0 0 126 -2,-0.6 2,-0.4 -3,-0.1 107,-0.0 -0.919 3.9-174.0-117.1 145.0 24.5 41.4 29.6 6 66 A V - 0 0 1 -2,-0.4 107,-0.1 92,-0.2 108,-0.1 -0.962 24.2-123.7-144.3 122.0 27.2 42.3 32.0 7 67 A S > - 0 0 37 -2,-0.4 3,-1.7 1,-0.1 4,-0.1 -0.216 33.2-110.5 -57.3 152.5 28.9 45.7 32.4 8 68 A I G > S+ 0 0 16 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.676 114.0 67.3 -62.4 -19.2 32.7 45.6 32.0 9 69 A D G 3 S+ 0 0 126 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.750 99.5 50.8 -74.3 -22.0 33.2 46.3 35.7 10 70 A K G < S+ 0 0 101 -3,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.263 91.8 98.5 -96.5 12.3 31.8 42.9 36.5 11 71 A I S < S- 0 0 10 -3,-1.1 115,-0.1 -4,-0.1 5,-0.1 -0.886 80.0-116.0-105.3 125.3 34.1 41.2 34.0 12 72 A P > - 0 0 28 0, 0.0 4,-1.8 0, 0.0 3,-0.3 -0.194 15.0-130.4 -55.0 145.1 37.3 39.6 35.3 13 73 A E H > S+ 0 0 150 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.756 108.4 61.9 -70.7 -23.6 40.6 41.1 34.1 14 74 A H H > S+ 0 0 59 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.876 105.6 47.8 -67.0 -35.6 41.8 37.6 33.2 15 75 A V H > S+ 0 0 0 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.950 113.0 45.1 -68.9 -52.2 38.9 37.4 30.7 16 76 A I H X S+ 0 0 17 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.956 116.8 46.4 -56.4 -52.3 39.5 40.8 29.1 17 77 A N H X S+ 0 0 28 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.822 107.4 57.4 -60.9 -33.1 43.2 40.2 28.9 18 78 A A H X S+ 0 0 0 -4,-1.7 4,-1.4 -5,-0.2 -1,-0.2 0.936 111.1 42.8 -63.6 -46.2 42.6 36.7 27.5 19 79 A F H X>S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.6 0.899 115.4 49.1 -67.5 -41.7 40.6 38.2 24.6 20 80 A V H X5S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 7,-0.2 0.951 111.7 46.8 -63.8 -51.1 43.0 41.1 24.0 21 81 A A H <5S+ 0 0 2 -4,-2.7 4,-0.3 1,-0.2 -1,-0.2 0.810 120.8 40.7 -60.2 -30.8 46.2 39.0 24.0 22 82 A T H <5S+ 0 0 30 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.879 130.9 17.1 -85.5 -43.3 44.5 36.5 21.6 23 83 A E H <5S+ 0 0 37 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.708 138.0 7.9-106.4 -26.9 42.5 38.7 19.2 24 84 A D ><< + 0 0 8 -4,-1.8 3,-1.5 -5,-0.6 4,-0.2 -0.468 56.6 178.5-159.5 73.9 43.9 42.3 19.4 25 85 A R T 3 S+ 0 0 119 -4,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.791 88.7 45.0 -53.8 -28.7 47.0 42.6 21.5 26 86 A N T >> S+ 0 0 61 1,-0.2 3,-4.2 -6,-0.1 4,-0.8 0.603 74.6 122.1 -89.7 -16.1 47.1 46.3 20.7 27 87 A F T <4 S+ 0 0 0 -3,-1.5 -1,-0.2 1,-0.3 5,-0.2 0.613 70.5 55.3 -14.2 -54.6 43.4 47.1 21.2 28 88 A W T 34 S+ 0 0 88 -3,-0.3 -1,-0.3 -4,-0.2 65,-0.1 0.624 115.3 38.0 -66.3 -12.8 44.1 49.7 23.9 29 89 A H T <4 S+ 0 0 157 -3,-4.2 -1,-0.2 64,-0.0 -2,-0.2 0.681 97.0 79.1-114.5 -22.2 46.3 51.8 21.6 30 90 A H S < S- 0 0 17 -4,-0.8 4,-0.1 -3,-0.1 0, 0.0 -0.109 73.4-123.0 -81.8-174.9 45.1 51.7 18.1 31 91 A F S S- 0 0 110 2,-0.9 57,-0.2 58,-0.0 58,-0.1 -0.007 73.6 -66.5-116.9 26.0 42.2 53.8 16.5 32 92 A G S S+ 0 0 0 1,-0.2 2,-0.4 -5,-0.2 25,-0.3 0.022 124.5 63.8 113.7 -28.4 40.0 51.0 15.2 33 93 A I - 0 0 25 23,-0.1 -2,-0.9 26,-0.1 -1,-0.2 -0.975 69.9-149.3-127.0 141.4 42.5 49.7 12.6 34 94 A D > - 0 0 8 21,-0.4 4,-1.5 -2,-0.4 5,-0.2 -0.832 12.4-177.5-119.9 96.7 45.9 48.2 13.4 35 95 A P H >> S+ 0 0 65 0, 0.0 4,-2.0 0, 0.0 3,-0.6 0.920 86.0 46.7 -50.1 -59.6 48.5 48.9 10.7 36 96 A V H 3> S+ 0 0 96 1,-0.3 4,-3.7 2,-0.2 5,-0.3 0.882 109.7 56.0 -54.1 -43.4 51.4 47.0 12.3 37 97 A A H 3> S+ 0 0 29 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.837 108.1 47.6 -59.9 -35.0 49.0 44.1 13.0 38 98 A I H X S+ 0 0 49 -4,-0.6 4,-1.2 2,-0.1 3,-0.9 0.797 110.7 47.7 -87.6 -33.7 51.5 39.9 6.3 43 103 A I H 3X S+ 0 0 56 -4,-2.4 4,-0.7 1,-0.3 -2,-0.2 0.804 114.5 46.4 -78.1 -28.3 55.1 39.0 7.3 44 104 A V H 3< S+ 0 0 43 -4,-1.2 9,-0.3 -5,-0.2 -1,-0.3 0.040 105.8 75.7 -95.5 23.1 53.9 36.0 9.1 45 105 A N H X4 S+ 0 0 57 -3,-0.9 6,-1.7 -6,-0.2 3,-1.3 0.863 106.4 17.8 -95.1 -76.2 51.9 35.5 6.0 46 106 A Y H >< S+ 0 0 163 -4,-1.2 3,-0.6 4,-0.4 4,-0.2 0.732 123.9 62.0 -71.1 -21.5 54.3 34.2 3.2 47 107 A R T 3< S+ 0 0 180 -4,-0.7 -1,-0.3 -5,-0.3 -3,-0.1 0.349 112.6 35.4 -85.9 5.9 56.8 33.2 5.9 48 108 A A T < S- 0 0 58 -3,-1.3 -1,-0.2 0, 0.0 -2,-0.2 0.122 145.5 -53.6-142.8 18.6 54.3 30.8 7.4 49 109 A G S < S- 0 0 49 -3,-0.6 -3,-0.2 1,-0.1 -2,-0.1 0.788 87.6 -72.6 106.3 46.2 52.5 29.5 4.3 50 110 A R S S+ 0 0 184 -4,-0.2 -4,-0.4 -7,-0.1 2,-0.2 0.614 122.0 55.2 43.8 18.8 51.3 32.6 2.6 51 111 A I + 0 0 117 -6,-1.7 -6,-0.1 -7,-0.2 -9,-0.1 -0.840 53.7 108.1-175.1 135.8 48.7 32.9 5.4 52 112 A A + 0 0 51 1,-0.5 -7,-0.2 -11,-0.3 -11,-0.1 -0.123 55.1 63.8-166.0 -88.8 48.5 33.1 9.2 53 113 A Q - 0 0 99 -9,-0.3 -1,-0.5 -12,-0.3 -12,-0.1 0.114 62.9-134.9 -52.7 171.1 47.7 36.1 11.4 54 114 A G - 0 0 67 2,-0.1 2,-0.4 -3,-0.1 3,-0.1 0.791 10.2-161.1-102.7 -35.0 44.3 37.9 11.3 55 115 A G + 0 0 16 -18,-0.2 -21,-0.4 1,-0.2 2,-0.2 0.055 50.5 124.2 75.8 -29.2 45.0 41.6 11.3 56 116 A S - 0 0 46 -2,-0.4 -1,-0.2 -19,-0.1 -2,-0.1 -0.455 53.1-142.9 -70.2 131.4 41.4 42.4 12.4 57 117 A T > - 0 0 0 -25,-0.3 4,-1.6 -2,-0.2 5,-0.1 -0.385 28.0-105.9 -85.8 168.4 41.1 44.4 15.6 58 118 A I H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.912 122.1 55.0 -60.9 -40.4 38.4 43.8 18.2 59 119 A T H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.852 104.5 51.5 -62.3 -37.9 36.6 46.9 16.9 60 120 A Q H > S+ 0 0 27 -28,-0.3 4,-3.3 2,-0.2 -1,-0.2 0.865 110.5 51.3 -66.1 -34.6 36.5 45.6 13.3 61 121 A Q H X S+ 0 0 16 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.889 108.7 49.1 -68.0 -42.1 35.0 42.4 14.8 62 122 A L H < S+ 0 0 8 -4,-2.4 3,-0.4 2,-0.2 4,-0.3 0.973 114.8 46.1 -61.2 -51.0 32.3 44.4 16.6 63 123 A A H >< S+ 0 0 0 -4,-2.7 3,-3.2 1,-0.2 4,-0.3 0.943 106.1 58.3 -54.4 -53.7 31.6 46.2 13.4 64 124 A K H >< S+ 0 0 68 -4,-3.3 3,-1.0 1,-0.3 -1,-0.2 0.870 107.4 48.8 -44.4 -42.0 31.6 43.0 11.4 65 125 A N T 3< S+ 0 0 75 -4,-1.8 -1,-0.3 -3,-0.4 -2,-0.2 0.464 95.5 73.3 -81.5 -1.0 28.8 41.8 13.6 66 126 A L T < S+ 0 0 108 -3,-3.2 2,-0.4 -4,-0.3 -1,-0.2 0.408 76.6 94.7 -93.1 2.6 26.7 45.0 13.3 67 127 A F < - 0 0 56 -3,-1.0 13,-0.0 -4,-0.3 0, 0.0 -0.777 68.2-146.8 -95.0 138.9 25.7 44.1 9.8 68 128 A L S S+ 0 0 180 -2,-0.4 -1,-0.1 2,-0.0 2,-0.1 0.949 87.0 49.7 -67.0 -51.0 22.3 42.4 9.3 69 129 A T S S- 0 0 75 1,-0.0 -2,-0.1 0, 0.0 0, 0.0 -0.274 83.1-134.6 -79.4 170.3 23.5 40.4 6.3 70 130 A R + 0 0 222 -2,-0.1 -1,-0.0 -5,-0.0 -5,-0.0 -0.310 40.5 152.9-130.5 56.3 26.8 38.5 6.4 71 131 A E - 0 0 95 1,-0.1 -4,-0.1 5,-0.0 0, 0.0 -0.240 28.9-160.3 -71.9 169.5 28.6 39.1 3.2 72 132 A R + 0 0 104 4,-0.0 -1,-0.1 5,-0.0 5,-0.0 0.063 39.7 136.4-143.4 26.7 32.4 38.9 3.4 73 133 A T > - 0 0 57 1,-0.1 4,-1.1 3,-0.0 5,-0.0 0.201 67.3-100.3 -62.9-172.6 33.4 40.9 0.3 74 134 A L H > S+ 0 0 119 2,-0.2 4,-1.6 1,-0.2 3,-0.5 0.957 121.8 48.1 -79.3 -55.6 36.2 43.5 0.1 75 135 A E H > S+ 0 0 117 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.789 107.1 61.3 -55.0 -28.3 34.1 46.6 0.4 76 136 A R H > S+ 0 0 11 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.947 102.2 48.6 -62.7 -50.1 32.4 44.9 3.3 77 137 A K H X S+ 0 0 92 -4,-1.1 4,-1.5 -3,-0.5 -1,-0.2 0.844 113.9 49.7 -58.2 -33.1 35.7 44.7 5.2 78 138 A I H X S+ 0 0 84 -4,-1.6 4,-2.4 2,-0.2 5,-0.2 0.902 106.5 51.5 -73.5 -44.5 36.1 48.4 4.3 79 139 A K H X S+ 0 0 113 -4,-2.9 4,-1.8 1,-0.2 -2,-0.2 0.842 112.7 49.3 -61.1 -31.4 32.7 49.4 5.5 80 140 A E H X S+ 0 0 5 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.849 108.8 51.9 -74.7 -36.1 33.6 47.6 8.7 81 141 A A H X S+ 0 0 19 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.866 112.7 44.5 -67.5 -37.4 36.9 49.5 8.9 82 142 A L H X S+ 0 0 108 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.880 114.2 49.5 -73.4 -39.6 35.2 52.8 8.5 83 143 A L H X S+ 0 0 63 -4,-1.8 4,-3.2 -5,-0.2 3,-0.4 0.957 109.5 51.7 -62.8 -50.9 32.5 51.9 11.0 84 144 A A H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.3 -1,-0.2 0.837 109.6 51.0 -55.4 -36.6 35.2 50.7 13.5 85 145 A I H X S+ 0 0 36 -4,-1.4 4,-1.1 2,-0.2 -1,-0.3 0.834 112.1 44.8 -72.9 -33.2 37.0 54.1 13.1 86 146 A K H X S+ 0 0 127 -4,-1.7 4,-1.4 -3,-0.4 -2,-0.2 0.896 112.0 53.1 -76.0 -39.8 33.8 56.1 13.7 87 147 A I H >X S+ 0 0 20 -4,-3.2 4,-2.8 1,-0.2 3,-0.7 0.930 107.4 52.4 -57.8 -45.1 33.0 53.8 16.7 88 148 A E H 3< S+ 0 0 28 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.833 109.5 48.9 -59.5 -35.3 36.5 54.5 18.0 89 149 A R H 3< S+ 0 0 204 -4,-1.1 -1,-0.3 -3,-0.1 -2,-0.2 0.694 117.2 42.6 -78.6 -19.1 35.8 58.3 17.7 90 150 A T H << S+ 0 0 75 -4,-1.4 2,-0.3 -3,-0.7 -2,-0.2 0.848 117.4 29.5 -95.0 -42.0 32.5 57.9 19.5 91 151 A F S < S- 0 0 105 -4,-2.8 -1,-0.2 -5,-0.1 2,-0.1 -0.901 79.6-112.0-123.6 151.2 33.0 55.6 22.4 92 152 A D >> - 0 0 104 -2,-0.3 4,-2.2 1,-0.1 3,-1.2 -0.383 34.7-102.1 -81.0 159.9 36.0 54.8 24.6 93 153 A K H 3> S+ 0 0 31 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.840 119.3 55.0 -47.2 -46.5 37.9 51.5 24.6 94 154 A K H 3> S+ 0 0 119 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.852 111.7 46.3 -60.6 -31.4 36.4 50.2 27.8 95 155 A K H <> S+ 0 0 75 -3,-1.2 4,-2.8 2,-0.2 -2,-0.2 0.915 112.9 47.6 -75.2 -44.2 32.9 50.7 26.3 96 156 A I H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 5,-0.3 0.934 112.4 50.9 -60.2 -46.8 33.9 49.1 23.0 97 157 A M H X S+ 0 0 0 -4,-3.3 4,-2.9 -5,-0.2 -1,-0.2 0.938 110.3 50.6 -56.3 -46.7 35.4 46.2 24.9 98 158 A E H X S+ 0 0 9 -4,-1.8 4,-1.3 -5,-0.3 -2,-0.2 0.959 112.9 43.8 -56.8 -55.4 32.2 45.9 26.9 99 159 A L H >X S+ 0 0 66 -4,-2.8 4,-1.1 1,-0.2 3,-0.6 0.934 115.5 48.2 -55.4 -51.9 29.9 45.8 23.8 100 160 A Y H >X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 3,-0.9 0.934 109.6 52.4 -54.6 -50.7 32.2 43.4 21.9 101 161 A L H 3< S+ 0 0 0 -4,-2.9 12,-1.8 -5,-0.3 -1,-0.2 0.730 112.2 46.5 -60.9 -24.1 32.5 41.0 24.9 102 162 A N H << S+ 0 0 13 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.574 118.2 39.0 -95.1 -12.6 28.6 40.9 25.2 103 163 A Q H << S+ 0 0 37 -4,-1.1 -2,-0.2 -3,-0.9 -3,-0.2 0.744 84.2 114.5-106.2 -29.7 27.8 40.4 21.5 104 164 A I < - 0 0 9 -4,-2.5 8,-2.7 -5,-0.2 2,-0.4 -0.116 67.4-125.8 -46.2 123.2 30.6 38.0 20.5 105 165 A Y B +A 111 0A 83 6,-0.2 6,-0.2 1,-0.1 -1,-0.1 -0.632 29.1 178.0 -78.0 127.3 29.3 34.5 19.5 106 166 A L - 0 0 0 4,-2.7 5,-0.1 -2,-0.4 -1,-0.1 0.009 45.2-101.5-117.7 25.5 31.1 31.8 21.5 107 167 A G S > S+ 0 0 1 3,-0.3 3,-1.7 33,-0.1 -1,-0.3 0.118 94.3 69.1 79.5 166.0 29.4 28.7 20.3 108 168 A S T 3 S- 0 0 45 1,-0.3 3,-0.1 -3,-0.1 -1,-0.1 0.809 129.5 -60.7 54.1 34.9 26.7 26.4 21.5 109 169 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -108,-0.0 -1,-0.3 0.763 102.1 141.2 67.5 24.6 24.2 29.2 21.0 110 170 A A < - 0 0 1 -3,-1.7 -4,-2.7 6,-0.0 2,-0.5 -0.885 31.4-170.7-105.6 127.3 26.0 31.4 23.5 111 171 A Y B > +A 105 0A 78 -2,-0.5 4,-0.5 -6,-0.2 -107,-0.3 -0.953 56.7 2.9-118.0 116.1 26.4 35.1 22.9 112 172 A G H > S- 0 0 0 -8,-2.7 4,-1.7 -2,-0.5 -10,-0.3 -0.069 90.4 -79.7 95.7 158.6 28.6 37.1 25.2 113 173 A V H > S+ 0 0 0 -12,-1.8 4,-3.0 2,-0.2 5,-0.2 0.849 126.4 55.3 -65.5 -37.1 30.9 36.1 28.0 114 174 A E H > S+ 0 0 6 -110,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.977 108.8 46.8 -60.8 -53.6 28.1 35.8 30.5 115 175 A A H X S+ 0 0 8 -4,-0.5 4,-2.6 -111,-0.4 -1,-0.2 0.877 115.6 47.3 -54.4 -40.1 26.1 33.4 28.4 116 176 A A H X>S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 5,-0.5 0.896 102.8 59.7 -70.3 -43.2 29.3 31.4 27.8 117 177 A A H X5S+ 0 0 0 -4,-3.0 6,-2.3 1,-0.2 4,-1.2 0.848 114.2 41.3 -54.3 -31.2 30.3 31.2 31.4 118 178 A Q H X5S+ 0 0 55 -4,-1.5 4,-2.2 4,-0.3 -2,-0.2 0.962 115.3 45.4 -80.4 -57.5 27.0 29.5 32.0 119 179 A V H <5S+ 0 0 61 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.819 126.9 31.0 -56.5 -34.1 26.8 27.2 29.0 120 180 A Y H <5S+ 0 0 23 -4,-3.0 -1,-0.2 -5,-0.2 -3,-0.2 0.754 138.4 12.0-100.0 -27.0 30.4 26.1 29.4 121 181 A F H < - 0 0 71 -2,-0.2 3,-3.1 -3,-0.1 4,-0.3 -0.750 40.6-109.7 -98.9 149.3 28.9 33.7 36.0 125 185 A V G > S+ 0 0 0 -2,-0.3 3,-1.1 1,-0.3 -110,-0.1 0.811 120.4 56.9 -50.3 -30.7 31.5 35.4 34.0 126 186 A W G 3 S+ 0 0 102 1,-0.2 -1,-0.3 -115,-0.1 -115,-0.1 0.531 99.9 58.8 -80.2 -4.6 32.9 37.0 37.2 127 187 A E G < S+ 0 0 96 -3,-3.1 -1,-0.2 -115,-0.1 -2,-0.2 0.294 82.4 122.3-102.5 5.5 33.4 33.5 38.8 128 188 A L < - 0 0 17 -3,-1.1 2,-0.1 -4,-0.3 -114,-0.1 -0.389 53.8-138.3 -75.9 147.1 35.7 32.4 36.0 129 189 A S > - 0 0 37 -2,-0.1 4,-2.7 1,-0.1 3,-0.4 -0.447 32.9 -99.0 -92.8 171.9 39.3 31.2 36.6 130 190 A L H > S+ 0 0 18 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.918 125.9 46.9 -58.5 -45.1 42.3 32.0 34.4 131 191 A D H > S+ 0 0 28 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.722 113.3 49.9 -70.3 -20.9 42.1 28.7 32.5 132 192 A E H > S+ 0 0 25 -3,-0.4 4,-1.4 2,-0.2 -2,-0.2 0.853 110.6 48.7 -83.0 -37.3 38.3 29.2 32.1 133 193 A A H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 3,-0.3 0.931 109.4 54.3 -64.6 -44.9 38.8 32.7 30.8 134 194 A A H X S+ 0 0 0 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.831 102.9 56.7 -58.7 -37.2 41.4 31.4 28.4 135 195 A L H < S+ 0 0 19 -4,-1.0 4,-0.3 1,-0.2 3,-0.3 0.893 106.1 48.9 -64.3 -41.5 39.1 28.9 27.0 136 196 A L H >< S+ 0 0 0 -4,-1.4 3,-2.0 -3,-0.3 -2,-0.2 0.926 107.3 54.6 -64.7 -44.1 36.5 31.5 26.0 137 197 A A H 3< S+ 0 0 0 -4,-1.9 4,-0.3 1,-0.3 -1,-0.2 0.743 102.5 59.9 -61.6 -22.6 39.1 33.6 24.3 138 198 A A T 3< S+ 0 0 1 -4,-1.0 -1,-0.3 -3,-0.3 4,-0.2 0.591 97.8 62.8 -81.1 -10.5 40.0 30.6 22.2 139 199 A L S X S+ 0 0 0 -3,-2.0 3,-2.8 -4,-0.3 7,-0.2 0.929 78.5 75.8 -83.9 -46.0 36.5 30.4 20.8 140 200 A P T 3 S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.762 90.6 57.5 -34.4 -48.1 35.9 33.6 18.8 141 201 A K T 3 S- 0 0 116 -4,-0.3 -2,-0.1 1,-0.2 -3,-0.1 0.744 134.8 -9.5 -63.2 -22.6 38.1 32.6 15.8 142 202 A A <> - 0 0 25 -3,-2.8 4,-2.1 -4,-0.2 -1,-0.2 -0.331 59.2-174.4-178.0 87.4 35.9 29.5 15.3 143 203 A P T 4 S+ 0 0 21 0, 0.0 4,-0.2 0, 0.0 -2,-0.1 0.816 89.2 45.7 -56.5 -37.8 33.3 28.3 17.9 144 204 A A T 4 S+ 0 0 59 2,-0.2 3,-0.3 1,-0.2 6,-0.1 0.844 113.2 48.3 -78.9 -33.1 32.4 25.0 16.1 145 205 A K T 4 S+ 0 0 106 1,-0.2 9,-0.2 -6,-0.1 -1,-0.2 0.859 123.6 32.0 -74.7 -34.5 36.0 24.0 15.4 146 206 A Y S < S+ 0 0 18 -4,-2.1 -1,-0.2 -7,-0.2 -2,-0.2 0.200 80.4 142.5-108.2 16.2 37.1 24.6 19.0 147 207 A N >> - 0 0 0 -3,-0.3 3,-2.0 -4,-0.2 4,-1.6 -0.419 45.7-147.7 -62.3 116.2 33.9 23.8 20.8 148 208 A P T 34 S+ 0 0 30 0, 0.0 -1,-0.2 0, 0.0 8,-0.1 0.685 92.0 70.0 -58.4 -17.8 35.0 22.0 24.0 149 209 A F T 34 S+ 0 0 124 1,-0.2 -2,-0.1 2,-0.1 -3,-0.0 0.635 123.4 2.2 -76.5 -16.0 31.8 19.9 23.8 150 210 A Y T <4 S+ 0 0 119 -3,-2.0 -1,-0.2 -6,-0.1 -3,-0.1 0.296 136.6 44.2-155.9 12.8 32.9 17.9 20.8 151 211 A H X + 0 0 47 -4,-1.6 4,-2.8 -5,-0.1 5,-0.1 -0.273 60.6 148.6-152.1 45.3 36.4 19.0 19.9 152 212 A P H > S+ 0 0 69 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.716 71.0 62.7 -58.5 -20.2 37.9 19.0 23.4 153 213 A E H > S+ 0 0 109 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.993 111.3 32.5 -67.1 -64.1 41.1 18.0 21.8 154 214 A R H > S+ 0 0 80 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.854 119.0 58.0 -60.6 -36.6 41.5 21.2 19.6 155 215 A A H X S+ 0 0 3 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.961 106.0 44.5 -58.8 -57.9 39.8 23.2 22.4 156 216 A L H X S+ 0 0 83 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.854 114.5 53.2 -56.3 -37.1 42.2 22.4 25.2 157 217 A Q H X S+ 0 0 123 -4,-1.6 4,-1.2 1,-0.2 -2,-0.2 0.959 110.2 43.1 -64.2 -55.2 45.0 23.0 22.7 158 218 A R H X S+ 0 0 27 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.747 110.6 60.0 -65.7 -22.1 43.9 26.5 21.6 159 219 A R H X S+ 0 0 15 -4,-1.9 4,-2.0 -5,-0.2 -1,-0.2 0.915 105.2 45.6 -69.7 -45.4 43.2 27.3 25.3 160 220 A N H X S+ 0 0 40 -4,-1.8 4,-1.2 1,-0.2 -1,-0.2 0.729 109.8 57.4 -70.5 -19.6 46.8 26.7 26.3 161 221 A L H X S+ 0 0 85 -4,-1.2 4,-2.1 2,-0.2 -1,-0.2 0.875 104.6 49.9 -75.5 -40.2 47.7 28.8 23.3 162 222 A V H X S+ 0 0 1 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.924 109.2 53.6 -61.0 -44.4 45.7 31.7 24.6 163 223 A L H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.829 106.6 51.1 -59.7 -36.7 47.4 31.2 27.9 164 224 A K H X S+ 0 0 102 -4,-1.2 4,-2.9 2,-0.2 -1,-0.2 0.924 108.7 51.0 -69.2 -41.8 50.8 31.5 26.3 165 225 A R H X S+ 0 0 29 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.918 110.5 49.9 -59.6 -42.6 49.8 34.7 24.5 166 226 A M H <>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 6,-0.8 0.900 110.9 49.2 -61.3 -42.9 48.7 36.1 27.9 167 227 A L H ><5S+ 0 0 48 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.932 111.6 48.5 -61.7 -48.3 52.0 35.1 29.4 168 228 A E H 3<5S+ 0 0 106 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.831 110.3 51.5 -61.7 -36.5 53.9 36.7 26.6 169 229 A E T 3<5S- 0 0 65 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.488 116.5-118.3 -78.2 -5.0 51.8 39.9 26.9 170 230 A G T < 5S+ 0 0 58 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.588 78.9 126.6 79.3 9.8 52.7 39.9 30.6 171 231 A Y S - 0 0 56 -2,-0.3 4,-2.7 1,-0.1 5,-0.1 -0.538 29.8-111.3 -91.9 160.3 53.0 35.1 35.6 174 234 A P H > S+ 0 0 77 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.888 120.9 54.6 -55.5 -38.6 55.0 32.0 34.7 175 235 A E H > S+ 0 0 135 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.974 110.1 44.1 -57.5 -57.4 53.7 30.4 37.9 176 236 A Q H > S+ 0 0 68 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.843 112.0 54.8 -56.2 -40.3 50.0 31.1 36.9 177 237 A Y H X S+ 0 0 56 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.972 107.8 46.3 -58.4 -58.3 50.7 29.9 33.4 178 238 A E H X S+ 0 0 121 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.858 114.9 51.2 -51.9 -39.0 52.1 26.5 34.4 179 239 A E H >< S+ 0 0 112 -4,-2.0 3,-0.7 -5,-0.2 4,-0.3 0.964 113.1 42.1 -62.2 -57.2 49.2 26.2 36.8 180 240 A A H >< S+ 0 0 1 -4,-2.9 3,-2.1 1,-0.2 -2,-0.2 0.902 105.9 59.8 -60.5 -49.3 46.5 27.0 34.1 181 241 A V H 3< S+ 0 0 20 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.758 105.5 53.1 -55.6 -23.0 47.9 24.9 31.2 182 242 A N T << 0 0 125 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.541 360.0 360.0 -91.3 -6.2 47.5 21.9 33.5 183 243 A K < 0 0 137 -3,-2.1 -1,-0.2 -4,-0.3 -2,-0.2 0.547 360.0 360.0 -75.6 360.0 43.9 22.4 34.4