==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-JUN-09 2WK0 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS LICHENIFORMIS; . AUTHOR E.SAUVAGE,A.ZERVOSEN,G.DIVE,R.HERMAN,F.KERFF,A.AMOROSO,E.FON . 510 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21423.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 354 69.4 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 . 73 14.3 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 . 2 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 . 10 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 163 32.0 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 0 0 0 0 0 2 2 4 6 1 1 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 3 1 2 2 0 0 2 2 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 . 4 0 0 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 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 31 A D > 0 0 117 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 129.1 43.0 -2.4 3.9 2 32 A D H > + 0 0 84 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.830 360.0 50.3 -64.7 -37.7 41.8 -5.8 2.8 3 33 A F H > S+ 0 0 9 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.916 108.9 52.5 -68.5 -42.9 39.8 -4.6 -0.2 4 34 A A H > S+ 0 0 23 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.894 108.5 51.1 -57.2 -40.7 42.8 -2.6 -1.5 5 35 A K H X S+ 0 0 124 -4,-1.9 4,-2.7 1,-0.2 -1,-0.2 0.868 107.7 52.7 -67.4 -36.8 45.0 -5.7 -1.3 6 36 A L H X S+ 0 0 20 -4,-1.7 4,-2.8 2,-0.2 -1,-0.2 0.889 107.0 52.2 -62.4 -41.6 42.4 -7.7 -3.3 7 37 A E H X>S+ 0 0 21 -4,-2.1 5,-1.4 1,-0.2 4,-0.8 0.898 112.8 45.8 -61.1 -39.8 42.5 -5.1 -6.0 8 38 A E H <5S+ 0 0 134 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.904 114.3 47.2 -69.1 -42.7 46.3 -5.4 -6.1 9 39 A Q H <5S+ 0 0 150 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.894 123.9 31.9 -66.6 -41.6 46.2 -9.2 -6.1 10 40 A F H <5S- 0 0 38 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.391 99.7-130.1 -98.4 2.9 43.5 -9.5 -8.8 11 41 A D T <5 + 0 0 109 -4,-0.8 222,-0.4 1,-0.2 2,-0.3 0.951 68.9 118.0 41.1 60.1 44.5 -6.3 -10.7 12 42 A A < - 0 0 11 -5,-1.4 2,-0.4 220,-0.1 220,-0.2 -0.970 68.9-115.3-148.2 155.3 40.9 -5.2 -10.7 13 43 A K E -A 231 0A 71 218,-3.1 218,-1.7 -2,-0.3 2,-0.4 -0.848 33.8-150.9 -92.9 133.3 38.8 -2.4 -9.4 14 44 A L E -A 230 0A 0 -2,-0.4 2,-0.5 216,-0.2 216,-0.2 -0.883 12.8-166.7-109.3 139.6 36.2 -3.5 -6.7 15 45 A G E +A 229 0A 0 214,-2.9 214,-3.1 -2,-0.4 2,-0.4 -0.989 17.8 180.0-122.6 118.8 32.8 -1.9 -5.9 16 46 A I E +AB 228 29A 0 13,-3.3 13,-2.0 -2,-0.5 2,-0.3 -0.977 16.4 164.2-125.8 129.8 31.2 -3.1 -2.6 17 47 A F E +AB 227 28A 0 210,-2.0 210,-2.6 -2,-0.4 2,-0.4 -0.931 10.5 167.3-138.0 124.4 28.0 -2.3 -0.8 18 48 A A E -AB 226 27A 0 9,-2.2 9,-1.9 -2,-0.3 2,-0.4 -0.999 9.7-172.4-133.5 135.6 26.7 -4.5 2.0 19 49 A L E -AB 225 26A 3 206,-2.5 206,-2.4 -2,-0.4 2,-0.8 -0.994 19.6-147.3-130.6 125.4 23.9 -3.7 4.4 20 50 A D E >> -A 224 0A 31 5,-2.7 4,-2.9 -2,-0.4 3,-0.8 -0.848 15.3-158.2 -83.2 111.1 22.9 -5.7 7.5 21 51 A T T 34 S+ 0 0 25 202,-2.0 -1,-0.1 -2,-0.8 203,-0.1 0.683 87.2 56.4 -69.5 -16.9 19.1 -5.0 7.4 22 52 A G T 34 S+ 0 0 8 201,-0.3 -1,-0.2 200,-0.2 393,-0.1 0.760 125.0 16.4 -81.0 -28.0 18.9 -5.8 11.2 23 53 A T T <4 S- 0 0 47 -3,-0.8 -2,-0.2 2,-0.2 388,-0.2 0.556 90.8-124.0-121.8 -15.0 21.5 -3.4 12.4 24 54 A N < + 0 0 5 -4,-2.9 2,-0.3 1,-0.3 -3,-0.1 0.681 60.1 148.3 66.0 18.7 22.1 -0.8 9.6 25 55 A R - 0 0 115 -5,-0.5 -5,-2.7 230,-0.1 2,-0.3 -0.663 28.5-165.6 -76.2 138.0 25.8 -1.7 9.7 26 56 A T E -B 19 0A 44 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.895 23.4-154.3-125.4 157.1 27.3 -1.4 6.3 27 57 A V E +B 18 0A 14 -9,-1.9 -9,-2.2 -2,-0.3 2,-0.3 -0.997 28.5 174.2-124.2 126.4 30.5 -2.5 4.5 28 59 A T E +B 17 0A 61 -2,-0.4 2,-0.2 -11,-0.2 -11,-0.2 -0.963 20.0 168.2-134.6 149.0 31.4 -0.2 1.6 29 60 A Y E S-B 16 0A 42 -13,-2.0 -13,-3.3 -2,-0.3 4,-0.1 -0.800 86.3 -20.2-159.7 116.9 34.3 0.2 -0.8 30 61 A R S > S+ 0 0 101 -2,-0.2 3,-1.6 -15,-0.2 120,-0.4 0.911 83.1 167.3 45.4 48.6 34.0 2.4 -3.9 31 62 A P T 3 S+ 0 0 19 0, 0.0 120,-2.4 0, 0.0 121,-0.3 0.704 70.3 43.1 -69.1 -18.7 30.2 2.0 -3.3 32 63 A D T 3 S+ 0 0 58 118,-0.2 2,-0.4 117,-0.2 -2,-0.1 0.165 85.1 117.2-111.8 15.0 29.3 4.8 -5.7 33 64 A E < - 0 0 73 -3,-1.6 117,-0.5 -4,-0.1 2,-0.2 -0.691 67.1-119.2 -83.2 133.7 31.7 3.9 -8.5 34 65 A R E +E 149 0B 81 -2,-0.4 2,-0.3 115,-0.1 115,-0.2 -0.515 35.8 171.1 -77.6 139.8 30.0 3.0 -11.7 35 66 A F E -E 148 0B 5 113,-2.3 113,-2.1 -2,-0.2 2,-0.2 -0.971 45.4 -94.5-137.5 150.8 30.5 -0.4 -13.3 36 67 A A E -E 147 0B 7 -2,-0.3 111,-0.3 111,-0.2 194,-0.2 -0.491 33.6-149.7 -59.0 128.7 28.7 -2.1 -16.3 37 68 A F > + 0 0 0 109,-2.1 3,-1.6 -2,-0.2 -1,-0.2 0.787 28.1 174.8 -77.4 -24.3 25.9 -4.1 -14.6 38 69 A A G > - 0 0 0 108,-0.6 3,-1.8 98,-0.4 4,-0.2 -0.196 66.3 -7.5 49.9-139.7 25.9 -6.8 -17.3 39 70 A S G > S+ 0 0 10 165,-0.3 3,-2.0 1,-0.3 4,-0.4 0.600 116.2 84.3 -65.4 -11.1 23.5 -9.7 -16.5 40 71 A T G X> S+ 0 0 0 -3,-1.6 3,-1.7 1,-0.3 4,-0.8 0.828 76.3 72.8 -59.7 -27.2 22.7 -8.5 -12.9 41 72 A I H <> S+ 0 0 2 -3,-1.8 4,-2.3 1,-0.3 -1,-0.3 0.740 80.0 74.5 -57.4 -24.3 20.1 -6.3 -14.6 42 73 A K H <> S+ 0 0 0 -3,-2.0 4,-2.0 1,-0.2 -1,-0.3 0.838 92.3 53.7 -58.5 -33.5 18.1 -9.5 -15.2 43 74 A A H <> S+ 0 0 0 -3,-1.7 4,-2.0 -4,-0.4 -1,-0.2 0.935 110.9 43.5 -67.8 -46.3 17.2 -9.5 -11.5 44 75 A L H X S+ 0 0 0 -4,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.837 110.1 58.3 -69.1 -30.5 15.8 -6.0 -11.5 45 76 A T H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.922 107.3 45.4 -64.9 -44.5 14.0 -6.7 -14.8 46 77 A V H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 5,-0.2 0.876 108.1 60.1 -64.8 -37.0 12.1 -9.6 -13.1 47 78 A G H X S+ 0 0 0 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.957 109.6 41.2 -51.9 -51.8 11.4 -7.2 -10.2 48 79 A V H X S+ 0 0 0 -4,-2.3 4,-1.2 2,-0.2 -2,-0.2 0.908 111.5 56.1 -67.2 -40.0 9.7 -4.8 -12.5 49 80 A L H >X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 3,-0.8 0.934 107.4 50.0 -52.8 -47.0 7.9 -7.7 -14.4 50 81 A L H 3< S+ 0 0 1 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.789 104.3 58.2 -67.3 -28.5 6.5 -8.9 -11.0 51 82 A Q H 3< S+ 0 0 61 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.824 118.4 32.2 -61.6 -32.3 5.2 -5.3 -10.3 52 83 A Q H << S+ 0 0 86 -4,-1.2 2,-0.4 -3,-0.8 -2,-0.2 0.697 109.5 67.5-103.6 -25.8 3.2 -5.4 -13.5 53 86 A K < - 0 0 35 -4,-2.4 2,-0.1 -5,-0.2 -1,-0.0 -0.835 67.3-137.9-107.2 135.7 2.1 -9.1 -14.0 54 87 A S > - 0 0 51 -2,-0.4 4,-1.1 1,-0.1 -2,-0.1 -0.365 36.5-103.1 -72.5 166.4 -0.3 -11.2 -11.9 55 88 A I T >4 S+ 0 0 67 1,-0.2 3,-0.6 2,-0.2 4,-0.3 0.916 125.7 48.2 -58.1 -45.4 0.7 -14.8 -11.2 56 89 A E G >4 S+ 0 0 157 1,-0.2 3,-1.7 2,-0.2 4,-0.3 0.846 102.9 62.8 -65.7 -32.8 -1.7 -16.1 -13.8 57 90 A D G >4 S+ 0 0 70 1,-0.3 3,-1.5 2,-0.2 29,-0.3 0.823 93.9 64.0 -55.6 -32.7 -0.3 -13.5 -16.2 58 91 A L G << S+ 0 0 1 -4,-1.1 29,-2.6 -3,-0.6 30,-0.3 0.648 90.1 66.7 -69.7 -14.9 3.0 -15.4 -15.9 59 92 A N G < S+ 0 0 94 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.567 72.3 120.2 -77.9 -12.0 1.3 -18.4 -17.5 60 93 A Q < - 0 0 96 -3,-1.5 26,-1.8 -4,-0.3 2,-0.5 -0.347 67.0-126.5 -56.9 128.2 1.0 -16.6 -20.8 61 94 A R E -F 85 0C 126 24,-0.2 2,-0.6 25,-0.1 24,-0.3 -0.703 19.1-152.1 -81.6 123.5 2.9 -18.5 -23.5 62 95 A I E -F 84 0C 16 22,-3.3 22,-1.9 -2,-0.5 2,-0.4 -0.865 6.6-153.5 -98.4 121.0 5.4 -16.3 -25.4 63 96 A T + 0 0 114 -2,-0.6 2,-0.3 20,-0.2 17,-0.1 -0.765 22.8 163.4 -92.4 138.9 6.1 -17.4 -29.0 64 97 A Y - 0 0 6 16,-0.5 2,-0.2 -2,-0.4 19,-0.1 -0.930 23.9-129.3-147.6 169.5 9.5 -16.5 -30.5 65 98 A T >> - 0 0 74 -2,-0.3 3,-1.5 1,-0.1 4,-0.8 -0.703 35.2 -98.1-120.0 171.1 11.6 -17.5 -33.5 66 99 A R T 34 S+ 0 0 155 1,-0.3 3,-0.5 -2,-0.2 -1,-0.1 0.801 124.0 61.7 -53.5 -31.8 15.2 -18.6 -34.3 67 100 A D T 34 S+ 0 0 156 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.716 95.2 58.2 -68.1 -27.0 15.6 -15.0 -35.3 68 101 A D T <4 S+ 0 0 59 -3,-1.5 -1,-0.2 2,-0.0 -2,-0.2 0.746 85.4 103.0 -72.8 -25.6 14.8 -13.8 -31.7 69 102 A L < - 0 0 28 -4,-0.8 4,-0.0 -3,-0.5 2,-0.0 -0.348 51.5-175.7 -62.4 132.1 17.7 -15.9 -30.4 70 103 A V - 0 0 54 -2,-0.1 3,-0.2 2,-0.1 -1,-0.1 0.228 47.1 -58.7-101.9-130.1 20.8 -13.9 -29.5 71 104 A N S S+ 0 0 100 1,-0.2 2,-0.2 -2,-0.0 -2,-0.1 0.511 120.0 35.1-100.7 -10.3 24.3 -15.2 -28.3 72 105 A Y + 0 0 119 61,-0.1 27,-2.8 1,-0.0 28,-0.5 -0.718 61.5 147.8-153.1 90.1 23.6 -17.1 -25.1 73 106 A N > + 0 0 14 -2,-0.2 4,-2.1 25,-0.2 5,-0.2 -0.464 4.3 159.8-130.0 54.9 20.3 -19.0 -25.1 74 107 A P T 4 S+ 0 0 35 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.853 85.3 17.1 -58.7 -37.6 20.8 -22.1 -23.0 75 108 A I T >4 S+ 0 0 44 2,-0.1 3,-2.0 17,-0.1 4,-0.2 0.883 123.1 55.7 -95.8 -48.3 17.0 -22.7 -22.3 76 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.817 100.0 61.0 -58.1 -34.3 15.3 -20.5 -25.0 77 110 A E G 3< S+ 0 0 75 -4,-2.1 3,-0.3 1,-0.3 -1,-0.3 0.684 100.9 55.9 -67.4 -17.4 17.1 -22.2 -27.9 78 111 A K G < S+ 0 0 149 -3,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.336 109.9 44.4 -94.8 4.1 15.5 -25.6 -26.9 79 112 A H X> + 0 0 72 -3,-1.6 4,-2.6 -4,-0.2 3,-0.6 0.135 67.7 119.9-138.1 19.8 11.9 -24.3 -27.0 80 113 A V T 34 S+ 0 0 24 -3,-0.3 -16,-0.5 1,-0.2 -2,-0.1 0.893 80.9 47.5 -51.3 -46.6 11.7 -22.3 -30.3 81 114 A D T 34 S+ 0 0 163 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.735 123.9 29.8 -73.5 -23.1 9.0 -24.5 -31.7 82 115 A T T <4 S- 0 0 89 -3,-0.6 -2,-0.2 1,-0.2 -1,-0.2 0.596 98.1-139.9-112.0 -17.0 6.8 -24.6 -28.6 83 116 A G < - 0 0 2 -4,-2.6 2,-0.3 -7,-0.1 -20,-0.2 -0.201 15.7-104.5 76.7-179.4 7.5 -21.2 -26.9 84 117 A M E -F 62 0C 4 -22,-1.9 -22,-3.3 -4,-0.1 2,-0.1 -0.985 23.4-113.3-142.6 148.3 7.9 -20.6 -23.2 85 118 A T E > -F 61 0C 17 -2,-0.3 4,-2.3 -24,-0.3 -24,-0.2 -0.410 33.9-110.5 -74.5 158.9 5.6 -19.1 -20.6 86 119 A L H > S+ 0 0 0 -26,-1.8 4,-2.5 -29,-0.3 -27,-0.2 0.885 121.5 54.5 -56.0 -37.9 6.6 -15.8 -19.0 87 120 A K H > S+ 0 0 93 -29,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.926 108.6 47.3 -62.3 -45.8 7.2 -17.8 -15.7 88 121 A E H > S+ 0 0 88 -30,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.849 111.2 52.0 -64.2 -36.5 9.6 -20.2 -17.6 89 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.900 108.5 50.3 -64.7 -41.7 11.4 -17.2 -19.2 90 123 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.922 111.0 50.1 -62.6 -42.7 11.9 -15.6 -15.7 91 124 A D H X S+ 0 0 34 -4,-2.3 4,-2.8 1,-0.2 5,-0.4 0.945 113.7 44.4 -59.2 -50.0 13.3 -18.9 -14.5 92 125 A A H X S+ 0 0 2 -4,-2.4 6,-1.8 1,-0.2 4,-1.8 0.896 114.3 49.8 -64.6 -41.5 15.7 -19.2 -17.4 93 126 A S H X S+ 0 0 0 -4,-2.9 4,-0.9 4,-0.2 -2,-0.2 0.954 119.6 35.2 -61.3 -50.4 16.7 -15.5 -17.2 94 127 A L H < S+ 0 0 0 -4,-2.6 108,-0.2 -5,-0.2 -2,-0.2 0.901 126.9 34.8 -73.8 -41.7 17.5 -15.6 -13.5 95 128 A R H < S+ 0 0 35 -4,-2.8 87,-2.1 -5,-0.3 88,-0.3 0.752 133.8 22.6 -93.5 -25.1 18.9 -19.1 -13.1 96 129 A Y H < S- 0 0 82 -4,-1.8 -3,-0.2 -5,-0.4 -2,-0.2 0.448 95.3-123.5-114.3 -6.0 20.7 -19.6 -16.4 97 130 A S < - 0 0 10 -4,-0.9 2,-0.3 -5,-0.5 -4,-0.2 0.830 40.6-173.9 61.4 32.7 21.3 -15.9 -17.4 98 131 A D > - 0 0 0 -6,-1.8 4,-1.9 1,-0.2 -1,-0.2 -0.453 14.4-157.5 -62.8 119.0 19.5 -16.8 -20.7 99 132 A N H > S+ 0 0 6 -27,-2.8 4,-2.2 -2,-0.3 34,-0.3 0.849 89.8 51.4 -73.6 -37.6 19.9 -13.6 -22.8 100 133 A T H > S+ 0 0 1 -28,-0.5 4,-2.6 2,-0.2 5,-0.2 0.924 108.6 53.6 -64.6 -41.4 16.9 -14.2 -25.1 101 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.930 108.9 48.6 -57.2 -47.4 14.8 -14.7 -22.0 102 135 A Q H X S+ 0 0 1 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.923 111.7 50.4 -57.2 -45.8 15.9 -11.4 -20.6 103 136 A N H X S+ 0 0 10 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.897 110.6 47.6 -62.0 -42.9 15.2 -9.7 -24.0 104 137 A L H X S+ 0 0 12 -4,-2.6 4,-1.5 2,-0.2 -1,-0.2 0.888 113.7 47.9 -66.2 -40.2 11.7 -11.1 -24.2 105 138 A I H X S+ 0 0 0 -4,-2.4 4,-1.2 -5,-0.2 -2,-0.2 0.916 108.2 55.8 -63.9 -43.9 10.9 -10.1 -20.6 106 139 A L H ><>S+ 0 0 3 -4,-2.9 5,-3.1 1,-0.2 3,-0.8 0.917 105.4 51.7 -54.9 -44.8 12.3 -6.6 -21.3 107 140 A K H ><5S+ 0 0 107 -4,-2.0 3,-1.3 1,-0.2 -1,-0.2 0.891 103.8 59.1 -59.4 -39.4 9.8 -6.2 -24.2 108 141 A Q H 3<5S+ 0 0 57 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.758 108.9 43.4 -62.2 -27.9 7.0 -7.2 -21.9 109 142 A I T <<5S- 0 0 7 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.311 129.2 -91.9-103.3 7.9 7.7 -4.3 -19.6 110 143 A G T <>5 - 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0 0 74 -2,-0.3 3,-1.0 1,-0.1 4,-0.4 -0.423 34.2-102.6-100.4 176.9 -3.7 8.1 41.6 322 99 B R G > S+ 0 0 163 1,-0.2 3,-0.7 2,-0.2 -1,-0.1 0.756 122.9 62.8 -68.3 -25.3 -1.8 11.3 42.6 323 100 B D G 3 S+ 0 0 154 1,-0.2 -1,-0.2 0, 0.0 0, 0.0 0.513 93.9 61.8 -77.2 -8.0 0.8 8.9 44.1 324 101 B D G < S+ 0 0 66 -3,-1.0 -1,-0.2 12,-0.1 -2,-0.2 0.654 83.4 101.5 -86.7 -20.3 1.4 7.6 40.5 325 102 B L < - 0 0 42 -3,-0.7 2,-0.1 -4,-0.4 4,-0.1 -0.400 52.8-173.5 -66.3 137.0 2.5 11.1 39.4 326 103 B V - 0 0 52 -2,-0.1 3,-0.2 2,-0.1 -1,-0.1 0.104 46.9 -59.5-105.1-135.9 6.3 11.6 39.1 327 104 B N S S+ 0 0 99 1,-0.2 2,-0.3 -2,-0.1 -2,-0.1 0.562 120.6 36.4 -93.0 -12.3 8.3 14.7 38.4 328 105 B Y + 0 0 119 61,-0.0 27,-3.0 1,-0.0 28,-0.6 -0.762 60.1 147.8-150.9 92.7 7.0 15.8 35.0 329 106 B N > + 0 0 16 -2,-0.3 4,-2.4 25,-0.2 5,-0.3 -0.427 3.4 158.5-130.3 55.4 3.3 15.3 34.3 330 107 B P T 4 S+ 0 0 29 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.815 87.3 18.4 -57.0 -34.5 2.1 18.1 32.0 331 108 B I T >4 S+ 0 0 34 -3,-0.1 3,-0.9 2,-0.1 4,-0.3 0.787 123.9 54.7-103.3 -39.3 -0.9 16.1 30.8 332 109 B T G >4 S+ 0 0 0 1,-0.2 3,-1.2 2,-0.2 7,-0.1 0.811 96.6 66.4 -68.4 -30.0 -1.3 13.4 33.5 333 110 B E G 3< S+ 0 0 108 -4,-2.4 3,-0.4 1,-0.3 -1,-0.2 0.753 103.6 47.1 -62.3 -24.9 -1.5 15.9 36.4 334 111 B K G < S+ 0 0 142 -3,-0.9 -1,-0.3 -5,-0.3 -2,-0.2 0.441 110.5 49.9 -99.9 -1.5 -4.8 17.2 35.0 335 112 B H S <> S+ 0 0 65 -3,-1.2 4,-1.4 -4,-0.3 -15,-0.2 -0.166 71.7 117.9-122.2 28.5 -6.5 13.8 34.5 336 113 B V T 4 S+ 0 0 13 -3,-0.4 -16,-0.2 2,-0.2 -1,-0.1 0.743 82.9 35.5 -72.5 -22.7 -5.8 12.4 37.9 337 114 B D T 4 S+ 0 0 136 -3,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.808 123.9 39.3 -95.7 -40.1 -9.5 12.0 38.9 338 115 B T T 4 S- 0 0 87 1,-0.2 -2,-0.2 -4,-0.1 -3,-0.1 0.668 99.9-140.6 -86.2 -20.1 -11.0 11.1 35.5 339 116 B G < - 0 0 2 -4,-1.4 2,-0.3 -19,-0.1 -20,-0.2 -0.128 12.5-106.3 77.9 176.8 -8.2 8.8 34.3 340 117 B M E -L 318 0F 2 -22,-2.2 -22,-3.0 -4,-0.1 2,-0.1 -0.987 18.8-116.6-142.2 149.3 -6.9 8.5 30.7 341 118 B T E > -L 317 0F 18 -2,-0.3 4,-2.2 -24,-0.3 -24,-0.2 -0.385 33.3-110.9 -76.6 162.9 -7.1 6.0 27.8 342 119 B L H > S+ 0 0 0 -26,-1.4 4,-2.4 -28,-0.5 -27,-0.2 0.871 121.6 55.1 -60.9 -38.4 -4.0 4.2 26.5 343 120 B K H > S+ 0 0 79 -29,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.967 109.3 46.0 -55.3 -55.5 -4.3 6.3 23.4 344 121 B E H > S+ 0 0 80 -30,-0.3 4,-2.8 1,-0.2 -2,-0.2 0.830 111.2 52.5 -58.2 -37.7 -4.3 9.5 25.4 345 122 B L H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.899 110.1 47.9 -65.5 -41.2 -1.3 8.3 27.5 346 123 B A H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-0.3 0.875 112.4 49.9 -67.1 -36.7 0.7 7.5 24.3 347 124 B D H X S+ 0 0 34 -4,-2.3 4,-3.1 2,-0.2 5,-0.4 0.960 113.9 44.6 -62.1 -51.6 -0.3 11.0 23.0 348 125 B A H X S+ 0 0 1 -4,-2.8 4,-1.9 1,-0.2 6,-1.6 0.909 114.7 49.2 -58.8 -48.2 0.9 12.6 26.2 349 126 B S H X S+ 0 0 0 -4,-3.0 4,-0.9 4,-0.2 -1,-0.2 0.929 119.8 35.3 -56.3 -50.5 4.1 10.5 26.4 350 127 B L H < S+ 0 0 0 -4,-2.3 108,-0.2 -5,-0.2 -2,-0.2 0.896 125.6 36.2 -78.1 -41.2 5.1 11.2 22.8 351 128 B R H < S+ 0 0 43 -4,-3.1 87,-2.0 -5,-0.3 88,-0.3 0.724 134.4 21.1 -88.4 -23.6 4.0 14.8 22.3 352 129 B Y H < S- 0 0 72 -4,-1.9 -3,-0.2 -5,-0.4 -2,-0.2 0.399 95.2-122.7-121.9 -2.7 4.7 16.2 25.8 353 130 B S < - 0 0 9 -4,-0.9 2,-0.3 -5,-0.4 -4,-0.2 0.822 40.8-172.3 58.1 33.5 7.3 13.8 27.1 354 131 B D > - 0 0 0 -6,-1.6 4,-1.8 1,-0.2 -25,-0.2 -0.419 13.8-157.1 -61.2 118.5 4.9 13.1 30.1 355 132 B N H > S+ 0 0 7 -27,-3.0 4,-2.1 -2,-0.3 34,-0.3 0.817 89.4 50.9 -74.8 -35.3 6.8 10.9 32.5 356 133 B T H > S+ 0 0 0 -28,-0.6 4,-3.1 2,-0.2 5,-0.2 0.936 108.9 53.1 -65.7 -45.4 3.8 9.4 34.3 357 134 B A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.914 109.3 48.6 -55.7 -46.9 2.3 8.5 30.9 358 135 B Q H X S+ 0 0 1 -4,-1.8 4,-3.0 2,-0.2 -1,-0.2 0.925 112.4 49.3 -57.7 -46.6 5.6 6.7 30.0 359 136 B N H X S+ 0 0 12 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.921 111.1 48.4 -59.6 -47.0 5.6 4.8 33.3 360 137 B L H X S+ 0 0 17 -4,-3.1 4,-1.3 2,-0.2 -1,-0.2 0.919 114.9 45.7 -59.9 -44.7 1.9 3.8 33.0 361 138 B I H X S+ 0 0 0 -4,-2.5 4,-1.2 -5,-0.2 -2,-0.2 0.897 109.8 55.4 -65.4 -40.5 2.6 2.5 29.4 362 139 B L H ><>S+ 0 0 2 -4,-3.0 5,-2.9 1,-0.2 3,-0.6 0.910 106.5 50.4 -58.8 -42.2 5.8 0.8 30.6 363 140 B K H ><5S+ 0 0 129 -4,-2.3 3,-0.8 1,-0.2 -1,-0.2 0.828 104.8 59.6 -64.8 -30.8 3.8 -1.1 33.2 364 141 B Q H 3<5S+ 0 0 58 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.789 107.7 43.7 -67.3 -31.3 1.3 -2.2 30.5 365 142 B I T <<5S- 0 0 8 -4,-1.2 -1,-0.2 -3,-0.6 -2,-0.2 0.313 129.2 -90.7 -99.4 6.0 4.1 -3.9 28.4 366 143 B G T <>5 - 0 0 49 -3,-0.8 4,-0.5 -4,-0.3 -3,-0.2 0.561 67.5 -85.5 99.7 11.0 5.7 -5.6 31.4 367 144 B G H >< - 0 0 8 -5,-2.9 4,-2.3 -6,-0.2 3,-0.4 -0.115 67.9 -43.3 85.3 179.3 8.3 -3.0 32.5 368 145 B P H > S+ 0 0 14 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.844 131.5 55.5 -52.3 -46.0 11.9 -2.3 31.4 369 146 B E H > S+ 0 0 152 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.899 111.9 43.0 -53.6 -49.5 13.0 -5.9 31.3 370 147 B S H X S+ 0 0 45 -4,-0.5 4,-2.5 -3,-0.4 -1,-0.2 0.885 110.3 55.6 -67.3 -41.4 10.2 -6.9 28.9 371 148 B L H X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.934 108.9 49.3 -54.1 -47.3 10.8 -3.7 26.8 372 149 B K H X S+ 0 0 51 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.915 109.8 50.4 -57.2 -46.9 14.4 -4.9 26.4 373 150 B K H X S+ 0 0 134 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.886 110.7 49.5 -61.5 -38.5 13.3 -8.4 25.4 374 151 B E H X S+ 0 0 39 -4,-2.5 4,-0.8 2,-0.2 -1,-0.2 0.842 110.4 49.8 -72.1 -34.5 10.9 -7.0 22.8 375 152 B L H ><>S+ 0 0 0 -4,-2.1 5,-2.2 -5,-0.2 3,-0.9 0.912 107.8 54.1 -66.8 -42.4 13.6 -4.7 21.3 376 153 B R H ><5S+ 0 0 68 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.867 103.5 58.2 -57.6 -37.0 16.0 -7.7 21.2 377 154 B K H 3<5S+ 0 0 151 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.749 103.6 50.5 -65.3 -28.1 13.4 -9.6 19.1 378 155 B I T <<5S- 0 0 20 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.345 129.6 -94.3 -93.5 5.7 13.3 -6.9 16.4 379 156 B G T < 5S+ 0 0 16 -3,-1.3 2,-1.0 -4,-0.3 -3,-0.2 0.499 83.3 133.4 97.9 5.6 17.1 -7.0 16.1 380 157 B D < + 0 0 7 -5,-2.2 -1,-0.2 1,-0.1 -2,-0.1 -0.793 17.7 164.1 -87.4 101.4 18.1 -4.2 18.5 381 158 B E + 0 0 117 -2,-1.0 -1,-0.1 -3,-0.1 -5,-0.1 0.230 68.3 54.6 -99.0 14.2 20.9 -5.8 20.6 382 159 B V S S+ 0 0 39 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.801 73.2 92.5-115.7 -51.5 22.0 -2.4 21.9 383 160 B T - 0 0 0 1,-0.1 21,-0.2 19,-0.1 -7,-0.1 -0.314 55.4-166.4 -57.9 130.2 19.3 -0.4 23.6 384 161 B N - 0 0 21 19,-2.5 18,-2.7 16,-0.2 19,-0.4 -0.582 6.5-175.9-127.3 70.4 19.4 -1.3 27.3 385 162 B P + 0 0 5 0, 0.0 -13,-0.2 0, 0.0 3,-0.1 -0.464 19.8 149.5 -72.9 133.9 16.3 -0.1 29.3 386 163 B E + 0 0 96 -2,-0.2 2,-0.2 1,-0.1 -17,-0.2 0.549 53.8 44.2-129.3 -24.7 16.5 -0.8 33.0 387 164 B R - 0 0 63 -19,-0.1 -1,-0.1 -20,-0.1 2,-0.1 -0.757 65.4-117.4-131.1 165.9 14.5 2.0 34.7 388 165 B F > - 0 0 56 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.323 60.0 -43.9 -84.7 174.9 11.3 4.1 34.9 389 166 B E T 4 S+ 0 0 0 -34,-0.3 -1,-0.1 1,-0.3 -61,-0.0 -0.703 118.8 7.2 -83.1 143.6 11.1 7.9 34.5 390 167 B P T >4 S+ 0 0 32 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.976 120.7 64.8 -92.2 4.8 12.8 10.0 35.7 391 168 B E G >4 S+ 0 0 109 1,-0.3 3,-1.5 2,-0.2 -2,-0.2 0.823 93.5 66.0 -57.2 -32.3 15.4 7.6 37.2 392 169 B L G 3< S+ 0 0 1 -4,-2.4 -98,-0.4 1,-0.3 -1,-0.3 0.693 86.9 72.1 -61.7 -20.1 16.4 6.5 33.7 393 170 B N G < S+ 0 0 29 -3,-2.1 69,-2.4 -5,-0.2 2,-0.9 0.702 80.8 80.2 -67.5 -23.7 17.8 10.0 33.0 394 171 B E < + 0 0 87 -3,-1.5 2,-0.4 -4,-0.3 -1,-0.1 -0.777 54.2 153.0 -99.6 98.2 20.8 9.6 35.3 395 172 B V - 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