==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-NOV-07 3BFE . COMPND 2 MOLECULE: CLASS A BETA-LACTAMASE SED1; . SOURCE 2 ORGANISM_SCIENTIFIC: CITROBACTER SEDLAKII; . AUTHOR L.PERNOT,S.PETRELLA,W.SOUGAKOFF . 1048 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42599.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 753 71.9 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 . 158 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 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 . 38 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 144 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 330 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 1.8 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 0 0 0 8 6 11 7 0 0 0 0 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 . 0 4 1 3 6 0 2 5 3 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 . 8 0 0 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 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 26 A V 0 0 160 0, 0.0 4,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -77.6 -13.8 11.6 44.0 2 27 A Q > + 0 0 138 2,-0.1 4,-0.6 1,-0.1 0, 0.0 0.361 360.0 62.9-104.5 -8.5 -17.4 11.1 43.1 3 28 A Q H > S+ 0 0 126 2,-0.2 4,-1.3 1,-0.2 -1,-0.1 0.362 88.6 69.5 -93.9 -1.9 -16.9 14.2 41.1 4 29 A V H > S+ 0 0 25 2,-0.2 4,-2.4 3,-0.1 5,-0.2 0.858 98.8 48.2 -81.7 -39.6 -14.3 12.3 39.1 5 30 A Q H > S+ 0 0 82 -4,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.846 110.3 52.2 -67.2 -36.3 -17.1 10.2 37.5 6 31 A K H X S+ 0 0 116 -4,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.922 111.3 46.3 -66.9 -43.8 -19.1 13.4 36.7 7 32 A K H X S+ 0 0 119 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.924 114.0 47.3 -65.2 -46.2 -16.1 15.0 35.0 8 33 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 5,-0.2 0.934 111.9 50.7 -61.1 -45.8 -15.2 11.9 33.0 9 34 A A H X S+ 0 0 30 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.894 114.6 44.3 -58.3 -40.9 -18.9 11.4 32.0 10 35 A A H X S+ 0 0 41 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.795 109.1 56.3 -74.6 -30.9 -19.0 15.1 30.8 11 36 A L H X S+ 0 0 28 -4,-2.3 4,-1.2 2,-0.2 -2,-0.2 0.873 109.3 47.2 -68.7 -36.6 -15.7 14.8 29.1 12 37 A E H X>S+ 0 0 19 -4,-2.1 4,-1.5 2,-0.2 5,-0.8 0.915 108.8 53.6 -69.8 -43.9 -17.0 11.9 27.0 13 38 A K H <5S+ 0 0 168 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.874 111.1 46.4 -58.3 -40.5 -20.3 13.7 26.1 14 39 A Q H <5S+ 0 0 170 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.788 108.4 57.1 -73.3 -29.5 -18.3 16.7 24.8 15 40 A S H <5S- 0 0 13 -4,-1.2 -2,-0.2 -5,-0.1 -1,-0.2 0.777 95.4-138.7 -73.9 -27.9 -15.9 14.6 22.8 16 41 A G T <5S+ 0 0 50 -4,-1.5 -3,-0.1 1,-0.3 2,-0.1 0.606 71.1 86.1 78.4 10.3 -18.7 12.9 20.8 17 42 A G S >> -AB 231 30A 24 5,-2.6 4,-1.9 -2,-0.5 3,-1.1 -0.833 2.3-163.3 -92.5 104.3 -3.1 3.5 42.2 26 51 A T T 345S+ 0 0 25 204,-1.8 -1,-0.1 -2,-0.9 205,-0.1 0.554 78.6 79.4 -67.5 -6.1 -0.4 1.0 43.5 27 52 A A T 345S- 0 0 68 202,-0.2 -1,-0.2 203,-0.2 204,-0.1 0.899 124.9 -6.0 -67.9 -38.4 -0.2 3.0 46.7 28 53 A D T <45S- 0 0 107 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.1 0.262 96.6-110.6-138.9 8.1 -3.3 1.3 48.1 29 54 A N T <5 + 0 0 91 -4,-1.9 -3,-0.2 1,-0.2 2,-0.1 0.644 66.2 149.2 67.6 17.8 -4.6 -0.7 45.1 30 55 A S E < -B 25 0A 50 -5,-0.7 -5,-2.6 -6,-0.1 2,-0.3 -0.400 30.8-149.7 -76.6 160.3 -7.6 1.5 44.6 31 56 A Q E -B 24 0A 89 -7,-0.2 2,-0.6 -2,-0.1 -7,-0.2 -0.968 18.8-148.4-137.4 151.3 -9.0 2.0 41.0 32 57 A V E -B 23 0A 25 -9,-1.8 -9,-1.9 -2,-0.3 2,-0.4 -0.960 29.4-172.2-116.0 110.6 -10.8 4.6 38.9 33 59 A L E +B 22 0A 61 -2,-0.6 2,-0.4 -11,-0.2 -11,-0.2 -0.907 20.3 166.0-115.4 131.6 -13.0 2.8 36.3 34 60 A Y E S-B 21 0A 25 -13,-2.6 -13,-2.4 -2,-0.4 -2,-0.0 -0.918 88.0 -25.9-139.6 107.6 -15.0 4.2 33.3 35 61 A R S > S+ 0 0 98 -2,-0.4 3,-1.4 -15,-0.2 -13,-0.1 0.839 89.3 159.6 54.1 32.9 -16.2 1.6 30.8 36 62 A A T 3 + 0 0 4 1,-0.3 122,-1.7 -15,-0.2 123,-0.5 0.699 65.2 47.4 -60.2 -22.7 -13.3 -0.4 32.2 37 63 A D T 3 S+ 0 0 127 119,-0.1 -1,-0.3 120,-0.1 2,-0.2 0.479 88.5 102.2-100.4 -2.4 -14.7 -3.7 31.0 38 64 A E S < S- 0 0 68 -3,-1.4 2,-0.2 1,-0.1 120,-0.1 -0.503 74.2-112.6 -80.8 150.7 -15.6 -2.7 27.4 39 65 A R - 0 0 75 117,-0.2 2,-0.3 -2,-0.2 117,-0.2 -0.579 33.2-179.6 -85.5 145.2 -13.4 -3.7 24.5 40 66 A F E -E 155 0B 3 115,-2.1 115,-1.5 -2,-0.2 2,-0.7 -0.976 39.7 -98.8-139.3 150.2 -11.5 -1.2 22.4 41 67 A A E -E 154 0B 13 -2,-0.3 113,-0.2 113,-0.2 112,-0.1 -0.597 32.2-153.5 -73.0 113.6 -9.2 -1.7 19.3 42 68 A M > + 0 0 1 111,-1.7 3,-1.7 -2,-0.7 -1,-0.2 0.837 25.0 172.6 -57.1 -38.9 -5.7 -1.6 20.9 43 69 A C G > S- 0 0 0 110,-0.5 3,-1.7 100,-0.5 4,-0.2 -0.358 70.9 -6.0 60.5-135.8 -4.0 -0.4 17.7 44 70 A S G > S+ 0 0 7 1,-0.3 3,-2.0 2,-0.2 -1,-0.3 0.703 123.2 75.9 -64.2 -17.9 -0.3 0.4 18.4 45 71 A T G X> S+ 0 0 1 -3,-1.7 3,-1.5 1,-0.3 4,-0.5 0.746 81.6 72.1 -65.5 -18.0 -0.7 -0.2 22.2 46 72 A S H <> S+ 0 0 0 -3,-1.7 4,-1.6 1,-0.3 -1,-0.3 0.678 77.9 78.5 -69.6 -15.2 -0.7 -3.9 21.3 47 73 A K H <> S+ 0 0 0 -3,-2.0 4,-2.5 1,-0.2 -1,-0.3 0.729 83.4 62.9 -66.6 -19.9 3.0 -3.5 20.6 48 74 A V H <> S+ 0 0 0 -3,-1.5 4,-2.4 -4,-0.2 -1,-0.2 0.966 104.9 43.5 -69.9 -49.4 3.8 -3.6 24.3 49 75 A M H X S+ 0 0 0 -4,-0.5 4,-1.4 1,-0.2 -2,-0.2 0.871 115.4 52.2 -61.1 -35.9 2.5 -7.1 24.8 50 76 A T H X S+ 0 0 0 -4,-1.6 4,-1.2 2,-0.2 3,-0.3 0.937 110.2 45.1 -65.8 -48.9 4.3 -8.1 21.6 51 77 A A H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.868 110.8 55.6 -62.6 -37.8 7.7 -6.7 22.6 52 78 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.821 100.4 59.1 -65.6 -31.6 7.2 -8.3 26.1 53 79 A A H X S+ 0 0 8 -4,-1.4 4,-1.6 -3,-0.3 -1,-0.2 0.890 107.2 46.9 -64.2 -39.0 6.7 -11.7 24.4 54 80 A V H X S+ 0 0 0 -4,-1.2 4,-1.7 2,-0.2 -2,-0.2 0.893 110.4 51.9 -69.0 -40.4 10.2 -11.4 22.8 55 81 A L H X S+ 0 0 1 -4,-1.9 4,-0.7 1,-0.2 -2,-0.2 0.850 105.5 56.2 -63.9 -35.2 11.8 -10.3 26.2 56 82 A K H >< S+ 0 0 65 -4,-2.0 3,-1.4 1,-0.2 4,-0.4 0.943 105.2 52.2 -61.6 -45.9 10.2 -13.3 27.8 57 83 A Q H >X S+ 0 0 58 -4,-1.6 4,-2.5 1,-0.3 3,-2.0 0.881 100.7 61.5 -55.9 -42.3 12.0 -15.5 25.2 58 84 A S H 3< S+ 0 0 13 -4,-1.7 -1,-0.3 1,-0.3 5,-0.2 0.715 90.0 70.1 -60.0 -21.8 15.4 -13.8 26.0 59 85 A E T << S+ 0 0 67 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.714 115.6 23.1 -67.6 -21.4 15.0 -15.1 29.6 60 86 A T T <4 S+ 0 0 115 -3,-2.0 2,-1.0 -4,-0.4 -2,-0.2 0.760 118.7 57.3-111.0 -45.9 15.7 -18.6 28.2 61 87 A H S >< S- 0 0 103 -4,-2.5 3,-1.6 2,-0.0 4,-0.2 -0.801 84.9-138.1 -96.0 100.8 17.5 -18.2 24.9 62 88 A D T 3 S+ 0 0 165 -2,-1.0 -3,-0.1 1,-0.2 -4,-0.0 -0.306 80.9 9.2 -61.6 133.6 20.7 -16.2 25.7 63 89 A G T > S+ 0 0 36 -5,-0.2 3,-1.9 1,-0.1 -1,-0.2 0.528 81.9 133.3 76.0 7.4 21.6 -13.5 23.2 64 90 A I G X + 0 0 5 -3,-1.6 3,-2.2 1,-0.3 29,-0.4 0.861 65.4 63.5 -58.0 -35.9 18.3 -13.8 21.3 65 91 A L G 3 S+ 0 0 28 1,-0.3 29,-1.9 -4,-0.2 30,-0.3 0.633 98.9 56.3 -63.7 -14.0 18.0 -10.0 21.3 66 92 A Q G < S+ 0 0 127 -3,-1.9 -1,-0.3 27,-0.2 2,-0.2 0.340 80.8 118.5 -98.0 2.3 21.2 -9.8 19.3 67 93 A Q < - 0 0 89 -3,-2.2 26,-1.7 -4,-0.2 2,-0.2 -0.503 58.2-136.3 -71.1 138.4 19.7 -12.1 16.6 68 94 A K E -F 92 0C 148 24,-0.2 2,-0.3 -2,-0.2 24,-0.2 -0.603 20.5-172.9-100.6 158.7 19.4 -10.4 13.2 69 95 A M E -F 91 0C 41 22,-1.4 22,-2.0 -2,-0.2 2,-0.3 -0.978 28.3-118.2-141.9 143.3 16.8 -10.2 10.4 70 96 A T E -F 90 0C 81 -2,-0.3 2,-0.6 20,-0.2 20,-0.3 -0.654 18.3-136.8 -90.2 146.6 17.2 -8.7 7.0 71 97 A I - 0 0 1 18,-3.4 17,-3.4 15,-0.4 18,-0.4 -0.897 21.4-169.9-102.9 120.2 15.2 -5.7 5.9 72 98 A K >> - 0 0 110 -2,-0.6 3,-3.3 15,-0.2 4,-0.8 -0.855 34.1-120.6-110.2 145.9 13.9 -5.9 2.3 73 99 A K T 34 S+ 0 0 113 -2,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.727 115.6 61.5 -55.3 -20.8 12.2 -3.0 0.4 74 100 A A T 34 S+ 0 0 84 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.504 94.4 63.0 -83.7 -5.0 9.2 -5.4 0.1 75 101 A D T <4 S+ 0 0 44 -3,-3.3 -1,-0.2 2,-0.0 -2,-0.2 0.767 78.4 108.2 -87.2 -29.6 8.9 -5.4 3.9 76 102 A L < + 0 0 52 -4,-0.8 2,-0.1 -3,-0.2 4,-0.1 -0.100 46.3 177.2 -50.0 144.7 8.2 -1.7 4.1 77 103 A T - 0 0 39 2,-0.1 3,-0.2 64,-0.0 -1,-0.1 -0.163 50.6 -58.5-125.8-142.8 4.7 -0.8 5.0 78 104 A N S S+ 0 0 96 1,-0.2 2,-0.4 -2,-0.1 -2,-0.1 0.724 124.5 35.2 -83.3 -22.7 2.8 2.5 5.6 79 105 A W + 0 0 153 1,-0.1 27,-1.7 25,-0.0 28,-1.2 -0.913 59.8 148.4-136.7 108.9 5.0 3.7 8.5 80 106 A N > + 0 0 22 -2,-0.4 4,-1.4 25,-0.2 5,-0.2 -0.350 6.2 154.0-135.4 55.5 8.7 2.9 8.4 81 107 A P T 4 S+ 0 0 38 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.843 87.1 15.2 -52.9 -36.6 10.5 5.8 10.3 82 108 A V T >4 S+ 0 0 25 -3,-0.1 3,-2.3 17,-0.1 4,-0.3 0.848 121.4 57.8-103.4 -53.5 13.4 3.6 11.3 83 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.748 95.0 67.2 -52.8 -30.3 13.3 0.4 9.1 84 110 A E G 3< S+ 0 0 108 -4,-1.4 3,-0.4 1,-0.3 -1,-0.3 0.678 93.7 60.5 -67.4 -16.3 13.4 2.4 5.9 85 111 A K G < S+ 0 0 85 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.610 104.8 49.2 -84.4 -13.7 17.0 3.4 6.7 86 112 A Y S X S+ 0 0 19 -3,-1.5 3,-2.8 -4,-0.3 -15,-0.4 0.310 72.5 145.0-107.6 6.0 18.1 -0.2 6.8 87 113 A V T 3 S+ 0 0 39 -3,-0.4 -15,-0.2 1,-0.3 3,-0.1 -0.208 78.3 17.6 -49.9 126.3 16.7 -1.5 3.5 88 114 A G T 3 S+ 0 0 47 -17,-3.4 -1,-0.3 1,-0.4 2,-0.2 0.482 122.2 77.8 87.5 2.8 19.1 -4.1 2.1 89 115 A N S < S- 0 0 66 -3,-2.8 -18,-3.4 -18,-0.4 -1,-0.4 -0.659 79.0 -98.4-129.7-174.6 20.7 -4.4 5.6 90 116 A T E -F 70 0C 55 -20,-0.3 2,-0.3 -2,-0.2 -20,-0.2 -0.695 19.6-163.6-113.0 164.5 20.0 -6.1 8.9 91 117 A M E -F 69 0C 1 -22,-2.0 -22,-1.4 -2,-0.2 2,-0.1 -0.995 21.7-123.7-143.7 139.9 18.5 -5.2 12.3 92 118 A T E > -F 68 0C 25 -2,-0.3 4,-2.4 -24,-0.2 -24,-0.2 -0.410 29.8-110.7 -80.8 161.1 18.7 -6.9 15.6 93 119 A L H > S+ 0 0 1 -26,-1.7 4,-2.1 -29,-0.4 -27,-0.2 0.795 121.4 56.4 -60.5 -26.5 15.6 -8.0 17.6 94 120 A A H > S+ 0 0 21 -29,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.898 107.9 45.4 -71.4 -41.9 16.6 -5.3 20.1 95 121 A E H > S+ 0 0 53 -30,-0.3 4,-2.9 2,-0.2 -2,-0.2 0.887 113.8 49.7 -68.4 -39.0 16.7 -2.5 17.4 96 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.913 111.3 48.9 -65.3 -43.7 13.3 -3.8 16.0 97 123 A S H X S+ 0 0 0 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.905 114.1 46.3 -62.5 -41.2 11.8 -3.8 19.5 98 124 A A H X S+ 0 0 20 -4,-2.1 4,-2.4 1,-0.2 5,-0.4 0.919 111.4 51.9 -66.7 -44.2 13.1 -0.3 20.1 99 125 A A H X S+ 0 0 3 -4,-2.9 6,-2.0 1,-0.2 4,-0.8 0.840 112.8 44.5 -62.6 -34.8 11.9 0.9 16.7 100 126 A T H < S+ 0 0 0 -4,-2.1 -1,-0.2 4,-0.3 -2,-0.2 0.789 118.3 41.6 -83.5 -26.3 8.4 -0.3 17.2 101 127 A L H < S+ 0 0 2 -4,-1.7 108,-0.3 -5,-0.2 -2,-0.2 0.893 123.0 33.1 -86.5 -42.0 8.0 0.9 20.8 102 128 A Q H < S+ 0 0 9 -4,-2.4 87,-1.9 -5,-0.2 88,-0.2 0.598 136.8 21.4 -92.4 -14.8 9.6 4.4 20.6 103 129 A Y S < S- 0 0 89 -4,-0.8 -3,-0.2 -5,-0.4 3,-0.2 0.303 96.3-126.3-131.7 -0.4 8.7 5.4 17.1 104 130 A S - 0 0 16 -6,-0.2 -4,-0.3 1,-0.2 2,-0.2 0.845 37.7-171.9 54.0 38.3 5.7 3.0 16.5 105 131 A D > - 0 0 0 -6,-2.0 4,-1.0 1,-0.2 -1,-0.2 -0.444 15.0-157.5 -63.8 124.1 7.4 1.7 13.4 106 132 A N H > S+ 0 0 11 -27,-1.7 4,-1.8 -2,-0.2 34,-0.3 0.870 89.4 52.9 -73.6 -38.4 5.0 -0.6 11.6 107 133 A T H > S+ 0 0 2 -28,-1.2 4,-1.4 1,-0.2 -1,-0.2 0.872 107.1 54.2 -65.3 -34.9 7.5 -2.6 9.6 108 134 A A H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.853 105.3 54.0 -66.5 -33.9 9.4 -3.4 12.8 109 135 A M H X S+ 0 0 0 -4,-1.0 4,-2.0 1,-0.2 -2,-0.2 0.928 107.9 48.5 -65.4 -45.8 6.2 -4.8 14.4 110 136 A N H X S+ 0 0 32 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.783 107.9 56.2 -66.1 -27.2 5.7 -7.2 11.5 111 137 A K H X S+ 0 0 25 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.916 108.5 46.2 -70.1 -42.1 9.3 -8.3 11.8 112 138 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.863 109.9 55.0 -67.8 -34.7 8.7 -9.2 15.4 113 139 A L H X>S+ 0 0 8 -4,-2.0 5,-2.6 2,-0.2 4,-1.3 0.881 107.8 49.4 -65.0 -37.6 5.5 -11.0 14.5 114 140 A A H <5S+ 0 0 69 -4,-1.7 3,-0.2 3,-0.2 -2,-0.2 0.922 110.3 50.3 -66.9 -44.1 7.4 -13.1 12.0 115 141 A H H <5S+ 0 0 51 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.939 113.7 45.0 -58.8 -47.7 10.0 -14.0 14.6 116 142 A L H <5S- 0 0 21 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.688 117.9-109.5 -70.7 -21.3 7.4 -15.0 17.1 117 143 A G T <5S- 0 0 59 -4,-1.3 -3,-0.2 -3,-0.2 3,-0.2 0.583 70.0 -49.7 101.7 12.6 5.3 -17.0 14.6 118 144 A G S >> S+ 0 0 29 0, 0.0 4,-2.1 0, 0.0 17,-0.3 0.753 120.6 70.5 -59.3 -28.2 -0.3 -12.9 16.5 120 146 A G H 3> S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.885 96.7 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>> - 0 0 133 -2,-0.6 3,-2.9 15,-0.2 4,-0.8 -0.796 34.4-122.9-104.9 147.7 8.1 -3.4 77.1 336 99 B K T 34 S+ 0 0 170 -2,-0.3 3,-0.5 1,-0.3 -1,-0.1 0.818 115.6 61.2 -54.7 -30.0 9.9 -0.5 78.9 337 100 B A T 34 S+ 0 0 97 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.544 95.7 62.9 -75.3 -6.3 12.7 -3.0 79.3 338 101 B D T <4 S+ 0 0 50 -3,-2.9 -1,-0.2 2,-0.0 -2,-0.2 0.800 78.1 108.4 -86.1 -33.2 13.0 -3.3 75.5 339 102 B L < - 0 0 51 -4,-0.8 2,-0.1 -3,-0.5 4,-0.1 0.070 45.2-178.8 -45.0 153.8 13.9 0.3 74.9 340 103 B T - 0 0 40 64,-0.0 3,-0.2 0, 0.0 -1,-0.1 -0.262 50.3 -58.2-130.0-143.3 17.5 1.2 73.8 341 104 B N S S+ 0 0 104 1,-0.3 2,-0.1 -2,-0.1 -2,-0.1 0.251 124.9 33.5 -94.8 11.1 19.5 4.3 73.0 342 105 B W + 0 0 136 1,-0.0 27,-1.5 0, 0.0 28,-1.0 -0.578 57.3 154.1-168.5 98.0 17.1 5.4 70.3 343 106 B N > + 0 0 19 -3,-0.2 4,-1.2 25,-0.2 5,-0.1 -0.514 7.7 156.6-127.2 63.9 13.4 4.8 70.3 344 107 B P T 4 S+ 0 0 22 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.886 87.9 11.7 -55.8 -41.0 11.8 7.5 68.2 345 108 B V T >4 S+ 0 0 25 -3,-0.1 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83.5 9.3 0.9 896 133 D T H > S+ 0 0 2 -28,-1.0 4,-1.4 1,-0.2 -1,-0.2 0.898 107.6 52.3 -65.1 -39.7 84.5 11.3 -2.2 897 134 D A H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 3,-0.4 0.921 105.1 56.2 -61.8 -43.1 80.8 12.0 -2.8 898 135 D M H X S+ 0 0 0 -4,-1.4 4,-2.0 1,-0.2 -1,-0.2 0.875 106.2 49.8 -56.0 -41.5 80.5 13.3 0.8 899 136 D N H X S+ 0 0 28 -4,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.797 106.0 56.2 -70.5 -27.9 83.3 15.8 0.2 900 137 D K H X S+ 0 0 26 -4,-1.4 4,-2.2 -3,-0.4 -1,-0.2 0.889 108.8 47.3 -70.1 -38.8 81.7 17.1 -3.0 901 138 D L H X S+ 0 0 1 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.924 112.5 48.5 -68.2 -42.8 78.5 17.9 -1.1 902 139 D L H X>S+ 0 0 7 -4,-2.0 5,-2.8 1,-0.2 4,-1.1 0.926 111.8 50.1 -61.4 -44.4 80.5 19.6 1.7 903 140 D A H <5S+ 0 0 69 -4,-2.4 3,-0.4 3,-0.2 -1,-0.2 0.907 111.9 48.5 -59.8 -43.0 82.4 21.6 -0.9 904 141 D H H <5S+ 0 0 42 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.924 112.6 46.8 -63.8 -45.2 79.1 22.6 -2.5 905 142 D L H <5S- 0 0 23 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.595 119.2-111.0 -72.8 -11.8 77.6 23.6 0.8 906 143 D G T <5S- 0 0 58 -4,-1.1 -3,-0.2 -3,-0.4 3,-0.2 0.657 71.6 -40.1 90.9 17.3 80.7 25.6 1.7 907 144 D G S >> S+ 0 0 27 0, 0.0 4,-2.1 0, 0.0 3,-0.5 0.756 118.1 71.7 -65.3 -29.6 80.9 21.4 7.6 909 146 D G H 3> S+ 0 0 52 1,-0.2 4,-2.0 2,-0.2 -2,-0.1 0.839 94.6 55.1 -57.4 -32.1 80.0 24.6 9.5 910 147 D N H <> S+ 0 0 79 -3,-0.9 4,-2.5 2,-0.2 -1,-0.2 0.835 103.5 52.7 -70.3 -34.9 77.0 25.0 7.2 911 148 D V H X S+ 0 0 0 -4,-0.6 4,-2.4 -3,-0.5 -2,-0.2 0.936 109.5 50.6 -65.0 -45.0 75.7 21.5 8.0 912 149 D T H X S+ 0 0 20 -4,-2.1 4,-2.4 13,-0.3 -2,-0.2 0.909 109.3 50.7 -57.2 -45.2 75.9 22.5 11.7 913 150 D A H X S+ 0 0 54 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.936 107.6 53.3 -59.4 -46.7 74.0 25.7 10.9 914 151 D F H X S+ 0 0 16 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.922 108.3 50.5 -53.3 -47.0 71.3 23.6 9.1 915 152 D A H ><>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 3,-1.4 0.909 108.4 51.4 -58.5 -44.8 71.0 21.4 12.2 916 153 D R H ><5S+ 0 0 103 -4,-2.4 3,-1.3 1,-0.3 -1,-0.2 0.858 103.3 61.0 -62.4 -32.6 70.6 24.5 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D R - 0 0 43 -19,-0.1 -1,-0.1 -20,-0.1 2,-0.1 -0.794 64.1-123.9-134.1 176.0 85.8 18.1 9.3 928 165 D K > - 0 0 98 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.291 56.4 -17.1-106.3-165.5 85.4 16.3 6.0 929 166 D E T 4 S+ 0 0 2 -34,-0.3 -1,-0.1 1,-0.2 -34,-0.0 -0.623 118.4 0.5 -87.3 144.9 86.4 12.8 4.8 930 167 D P T >4 S+ 0 0 49 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 -0.990 122.9 61.5 -93.2 -9.1 88.2 10.8 5.9 931 168 D E G >4 S+ 0 0 87 1,-0.3 3,-1.7 2,-0.1 -2,-0.2 0.703 88.1 74.3 -44.4 -32.9 89.4 12.8 9.0 932 169 D L G 3< S+ 0 0 1 -4,-2.1 -100,-0.5 1,-0.3 -1,-0.3 0.482 87.9 64.4 -66.8 1.1 85.9 13.0 10.6 933 170 D N G < + 0 0 20 -3,-1.9 69,-2.1 -5,-0.2 -1,-0.3 0.303 63.4 106.0-106.0 8.3 86.1 9.3 11.5 934 171 D T < - 0 0 36 -3,-1.7 -1,-0.1 67,-0.2 -2,-0.1 0.845 55.9-170.7 -55.2 -34.7 89.0 9.6 14.0 935 172 D A - 0 0 10 -3,-0.2 -105,-0.1 1,-0.2 -1,-0.1 0.825 8.4-172.3 44.7 43.3 86.4 9.1 16.8 936 173 D I > - 0 0 71 1,-0.1 3,-2.3 5,-0.1 -1,-0.2 -0.469 30.3-105.3 -68.7 128.1 89.0 9.9 19.5 937 174 D P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.231 105.4 17.0 -52.8 137.4 87.7 9.3 23.1 938 175 D G T 3 S+ 0 0 87 1,-0.3 2,-0.4 -110,-0.1 -2,-0.1 0.358 96.1 122.9 81.0 -8.1 86.9 12.6 24.8 939 176 D D < - 0 0 45 -3,-2.3 -1,-0.3 1,-0.1 -109,-0.0 -0.719 45.1-164.7 -89.3 137.2 86.9 14.6 21.5 940 177 D E > + 0 0 108 -2,-0.4 3,-1.1 -3,-0.1 -1,-0.1 0.625 49.3 117.2 -96.2 -14.5 83.7 16.5 20.7 941 178 D R T 3 S+ 0 0 95 1,-0.2 -6,-0.1 -5,-0.1 -16,-0.1 -0.238 86.3 4.0 -55.3 137.8 84.4 17.2 17.0 942 179 D D T 3 S+ 0 0 2 1,-0.2 -111,-2.2 -112,-0.1 -110,-0.6 0.837 105.1 126.3 54.8 41.4 81.8 15.6 14.7 943 180 D T E < +W 830 0K 3 -3,-1.1 -19,-1.1 -113,-0.2 2,-0.3 -0.734 30.6 169.1-123.6 173.1 79.6 14.2 17.5 944 181 D T E -W 829 0K 0 -115,-1.4 -115,-2.0 -2,-0.2 -21,-0.1 -0.942 35.5 -98.2-168.2 169.6 76.0 14.2 18.7 945 182 D S > - 0 0 5 -2,-0.3 4,-1.9 -117,-0.2 5,-0.3 -0.710 28.2-119.5-100.5 155.3 73.9 12.4 21.2 946 183 D P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 3,-0.2 0.934 113.2 47.3 -57.2 -49.2 71.6 9.4 20.5 947 184 D L H 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