==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JAN-12 3VFH . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.A.MIRE,J.C.SACCHETTINI,TB STRUCTURAL GENOMICS CONSORTIUM ( . 1060 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37714.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 735 69.3 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 . 145 13.7 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 . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 37 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 319 30.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 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 2 0 0 0 0 5 10 2 11 0 0 4 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 . 4 8 4 0 4 1 0 4 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 . 5 3 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 29 A D > 0 0 133 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -26.4 27.7 -8.5 -11.6 2 30 A L H > + 0 0 38 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.892 360.0 52.1 -62.8 -40.2 28.2 -6.3 -8.5 3 31 A A H > S+ 0 0 52 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.877 105.5 55.9 -62.5 -39.4 28.0 -3.2 -10.7 4 32 A D H > S+ 0 0 99 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.844 107.4 48.2 -63.3 -35.7 24.8 -4.5 -12.2 5 33 A R H X S+ 0 0 30 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.853 111.8 47.7 -76.6 -34.3 23.1 -4.8 -8.8 6 34 A F H X S+ 0 0 2 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.885 111.3 53.1 -68.7 -36.1 24.2 -1.3 -7.6 7 35 A A H X S+ 0 0 20 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.867 109.7 48.4 -66.8 -35.1 23.0 -0.0 -11.0 8 36 A E H X S+ 0 0 80 -4,-1.5 4,-3.6 2,-0.2 5,-0.3 0.943 108.5 51.0 -69.5 -50.4 19.6 -1.7 -10.3 9 37 A L H X S+ 0 0 1 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.888 107.5 58.2 -49.0 -41.6 19.3 -0.3 -6.7 10 38 A E H >X>S+ 0 0 19 -4,-2.1 5,-1.9 1,-0.2 3,-0.5 0.967 112.3 36.8 -54.1 -57.6 20.0 3.0 -8.4 11 39 A R H ><5S+ 0 0 181 -4,-1.8 3,-0.8 1,-0.2 -2,-0.2 0.868 113.3 57.2 -63.6 -41.8 17.0 2.7 -10.8 12 40 A R H 3<5S+ 0 0 112 -4,-3.6 -1,-0.2 1,-0.2 -2,-0.2 0.769 119.4 32.3 -59.9 -25.6 14.8 1.0 -8.1 13 41 A Y H <<5S- 0 0 34 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.368 101.8-123.5-116.0 4.1 15.3 4.1 -5.9 14 42 A D T <<5S+ 0 0 101 -3,-0.8 2,-0.3 -4,-0.5 -3,-0.2 0.972 72.8 121.1 47.0 62.5 15.7 6.9 -8.3 15 43 A A < - 0 0 19 -5,-1.9 2,-0.5 -6,-0.1 224,-0.2 -0.940 68.2-118.4-147.3 162.5 19.1 7.7 -6.8 16 44 A R E -A 238 0A 59 222,-3.5 222,-1.4 -2,-0.3 2,-0.4 -0.966 35.9-160.7-104.3 125.0 22.8 8.0 -7.5 17 45 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.858 13.0-173.7-112.0 142.6 24.8 5.5 -5.4 18 46 A G E +A 236 0A 0 218,-2.6 218,-3.1 -2,-0.4 2,-0.4 -0.989 10.0 179.0-135.8 125.0 28.5 5.5 -4.5 19 47 A V E +AB 235 32A 0 13,-2.7 13,-2.3 -2,-0.4 2,-0.3 -0.972 7.1 172.3-130.5 137.6 30.2 2.6 -2.8 20 48 A Y E +AB 234 31A 17 214,-2.5 214,-2.7 -2,-0.4 11,-0.2 -0.940 9.1 173.6-147.0 130.6 33.7 1.9 -1.6 21 49 A V E - B 0 30A 1 9,-2.2 9,-2.2 -2,-0.3 212,-0.2 -0.957 38.0-120.9-126.5 112.7 35.3 -0.8 0.5 22 50 A P - 0 0 3 0, 0.0 210,-0.2 0, 0.0 5,-0.1 -0.097 32.4-102.3 -47.1 143.6 39.2 -0.7 0.7 23 51 A A - 0 0 56 6,-0.1 2,-0.2 208,-0.1 5,-0.2 -0.319 40.2-166.5 -61.7 150.7 41.1 -3.7 -0.6 24 52 A T - 0 0 52 3,-2.6 3,-0.1 207,-0.0 5,-0.1 -0.763 42.4 -81.0-127.4-179.0 42.5 -6.1 2.0 25 53 A G S S+ 0 0 88 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.698 129.8 21.7 -55.1 -21.2 45.1 -9.0 1.9 26 54 A T S S+ 0 0 124 1,-0.2 2,-0.4 2,-0.0 -1,-0.2 0.484 118.0 59.6-127.6 -10.2 42.4 -11.4 0.6 27 55 A T S S- 0 0 30 -3,-0.1 -3,-2.6 -5,-0.1 -1,-0.2 -0.975 73.2-124.9-126.6 139.0 39.7 -9.2 -1.0 28 56 A A - 0 0 82 -2,-0.4 2,-0.1 -5,-0.2 -2,-0.0 -0.388 44.6 -88.0 -68.8 154.8 39.8 -6.7 -3.9 29 57 A A - 0 0 34 -6,-0.1 2,-0.5 -2,-0.1 -1,-0.1 -0.411 39.6-137.1 -56.5 137.6 38.6 -3.2 -3.4 30 58 A I E +B 21 0A 12 -9,-2.2 -9,-2.2 -3,-0.1 2,-0.4 -0.892 31.5 173.1 -97.4 133.7 34.8 -2.8 -4.0 31 59 A E E +B 20 0A 119 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.953 23.5 163.4-151.2 125.9 33.9 0.3 -5.9 32 60 A Y E S-B 19 0A 33 -13,-2.3 -13,-2.7 -2,-0.4 -2,-0.0 -0.945 91.6 -20.8-135.8 117.1 30.9 1.9 -7.6 33 61 A R S > S+ 0 0 90 -2,-0.4 3,-1.1 -15,-0.2 125,-0.1 0.842 89.1 156.2 50.6 35.7 31.1 5.6 -8.5 34 62 A A T 3 + 0 0 5 1,-0.2 124,-2.7 -15,-0.2 125,-0.4 0.684 66.3 43.1 -64.2 -21.6 33.9 5.6 -5.8 35 63 A D T 3 S+ 0 0 109 122,-0.1 2,-0.3 121,-0.1 -1,-0.2 0.333 88.5 102.7-112.4 5.2 35.6 8.7 -7.2 36 64 A E S < S- 0 0 71 -3,-1.1 2,-0.2 1,-0.1 122,-0.2 -0.640 79.1-103.9 -85.7 150.0 32.6 10.9 -7.9 37 65 A R + 0 0 73 -2,-0.3 2,-0.3 119,-0.1 119,-0.2 -0.503 39.4 177.4 -78.8 139.4 31.9 13.7 -5.5 38 66 A F E -E 155 0B 3 117,-2.7 117,-2.3 -2,-0.2 2,-0.1 -0.981 38.9 -91.6-136.3 148.3 29.1 13.5 -2.9 39 67 A A E -E 154 0B 6 -2,-0.3 115,-0.3 115,-0.2 3,-0.2 -0.367 25.1-142.9 -62.4 129.0 28.1 15.9 -0.2 40 68 A F > + 0 0 0 113,-1.6 3,-1.5 1,-0.2 2,-1.1 0.965 35.5 165.1 -51.0 -59.5 29.8 15.3 3.2 41 69 A C T 3 S- 0 0 1 102,-0.5 -1,-0.2 112,-0.3 169,-0.1 -0.638 75.7 -23.0 74.7 -99.8 26.7 16.2 5.2 42 70 A S T > S+ 0 0 11 -2,-1.1 3,-0.9 -3,-0.2 4,-0.3 0.386 116.1 92.5-123.3 -1.8 27.4 14.9 8.6 43 71 A T T X S+ 0 0 0 -3,-1.5 3,-0.7 1,-0.2 -2,-0.1 0.647 79.2 65.5 -69.0 -14.1 30.0 12.2 7.8 44 72 A F T 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.810 79.9 78.6 -76.8 -30.9 32.7 14.8 8.4 45 73 A K H <> S+ 0 0 8 -3,-0.9 4,-1.8 1,-0.2 -1,-0.2 0.743 90.8 57.9 -47.1 -26.6 31.8 15.1 12.1 46 74 A A H <> S+ 0 0 0 -3,-0.7 4,-0.8 -4,-0.3 -1,-0.2 0.972 110.3 36.0 -76.4 -58.0 33.8 11.8 12.5 47 75 A P H > S+ 0 0 2 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.731 113.9 63.0 -63.5 -21.2 37.2 12.8 11.1 48 76 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.966 99.9 50.8 -61.8 -53.9 36.6 16.3 12.7 49 77 A V H X S+ 0 0 0 -4,-1.8 4,-0.9 1,-0.2 -1,-0.2 0.724 110.8 50.4 -56.9 -23.5 36.5 14.7 16.2 50 78 A A H X S+ 0 0 0 -4,-0.8 4,-2.8 2,-0.2 -1,-0.2 0.831 105.2 55.4 -84.4 -36.9 39.8 13.1 15.3 51 79 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.931 109.9 47.6 -50.7 -47.5 41.2 16.5 14.2 52 80 A V H < S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.834 114.6 46.2 -66.8 -32.9 40.3 17.7 17.6 53 81 A L H >< S+ 0 0 6 -4,-0.9 3,-0.6 -5,-0.2 -1,-0.2 0.836 111.3 51.3 -77.8 -35.3 41.9 14.7 19.2 54 82 A H H 3< S+ 0 0 92 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.932 110.3 45.9 -68.9 -46.2 45.1 14.8 17.2 55 83 A Q T 3< S+ 0 0 94 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.1 0.356 111.7 54.4 -84.5 4.5 46.0 18.4 17.8 56 86 A N S < S- 0 0 38 -3,-0.6 2,-0.1 -4,-0.2 5,-0.0 -0.916 83.1-100.3-140.4 158.4 45.4 18.4 21.5 57 87 A P > - 0 0 81 0, 0.0 3,-2.2 0, 0.0 4,-0.4 -0.497 39.9-114.2 -68.2 147.1 46.4 16.7 24.8 58 88 A L G > S+ 0 0 69 1,-0.3 3,-3.2 2,-0.2 4,-0.3 0.943 118.9 67.2 -41.0 -51.1 43.8 14.2 26.2 59 89 A T G > S+ 0 0 98 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.741 82.8 73.4 -41.5 -33.8 43.5 16.7 28.9 60 90 A H G X S+ 0 0 11 -3,-2.2 3,-2.0 1,-0.3 29,-0.4 0.756 78.5 75.8 -57.2 -26.6 42.0 19.2 26.4 61 91 A L G < S+ 0 0 31 -3,-3.2 29,-2.5 -4,-0.4 28,-0.6 0.784 88.0 59.6 -57.9 -30.0 38.7 17.1 26.4 62 92 A D G < S+ 0 0 121 -3,-1.6 2,-0.3 -4,-0.3 -1,-0.3 0.463 76.4 119.2 -77.6 -4.6 37.8 18.6 29.8 63 93 A K < - 0 0 110 -3,-2.0 26,-1.1 -4,-0.2 2,-0.4 -0.481 63.8-130.2 -74.2 127.8 37.8 22.1 28.6 64 94 A L E -G 88 0C 93 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.603 16.9-155.0 -82.7 131.5 34.4 23.8 28.9 65 95 A I E -G 87 0C 36 22,-2.7 22,-1.6 -2,-0.4 2,-0.4 -0.910 5.2-154.1-109.7 126.7 32.9 25.5 25.9 66 96 A T + 0 0 114 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.821 22.6 157.5-103.5 134.8 30.4 28.3 26.3 67 97 A Y - 0 0 6 -2,-0.4 2,-0.2 16,-0.3 19,-0.0 -0.919 27.4-125.6-145.1 170.5 27.8 29.2 23.7 68 98 A T > - 0 0 80 -2,-0.3 3,-1.4 1,-0.0 4,-0.4 -0.611 34.5 -97.1-117.1 174.6 24.4 30.9 23.4 69 99 A S T 3 S+ 0 0 73 1,-0.3 3,-0.5 -2,-0.2 11,-0.1 0.704 121.6 58.1 -64.7 -20.6 21.0 30.1 22.1 70 100 A D T 3 S+ 0 0 140 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.601 91.1 69.2 -86.5 -10.2 21.8 32.0 18.8 71 101 A D S < S+ 0 0 62 -3,-1.4 2,-1.2 1,-0.1 -1,-0.2 0.655 76.9 96.1 -74.8 -16.9 24.8 29.7 18.2 72 102 A I + 0 0 16 -3,-0.5 -1,-0.1 -4,-0.4 4,-0.1 -0.640 41.1 151.4 -82.8 93.3 22.3 26.9 17.5 73 103 A R + 0 0 104 -2,-1.2 2,-0.3 67,-0.1 -1,-0.2 0.638 58.9 22.1 -94.5 -21.8 21.9 27.0 13.7 74 104 A S S S- 0 0 7 66,-0.1 29,-0.2 261,-0.1 66,-0.0 -0.810 108.5 -39.9-143.5 177.7 21.0 23.4 12.9 75 105 A I + 0 0 34 -2,-0.3 27,-3.2 27,-0.1 28,-0.2 -0.228 59.5 168.9 -51.1 113.8 19.6 20.2 14.4 76 106 A S > + 0 0 0 262,-1.0 4,-1.1 259,-0.3 5,-0.3 -0.483 12.6 171.3-134.2 61.1 21.1 20.1 17.9 77 107 A P T 4 S+ 0 0 0 0, 0.0 264,-0.2 0, 0.0 262,-0.1 0.605 86.5 24.9 -49.0 -15.7 19.4 17.4 20.0 78 108 A V T >> S+ 0 0 17 262,-0.1 3,-1.4 -3,-0.1 4,-1.0 0.741 110.1 63.8-118.3 -46.5 22.0 17.9 22.7 79 109 A A G >4 S+ 0 0 1 1,-0.3 3,-1.6 2,-0.2 4,-0.2 0.929 99.1 54.9 -48.3 -59.2 23.5 21.4 22.5 80 110 A Q G >< S+ 0 0 59 -4,-1.1 3,-0.5 1,-0.3 -1,-0.3 0.712 103.9 60.1 -50.4 -26.9 20.3 23.3 23.3 81 111 A Q G <4 S+ 0 0 35 -3,-1.4 3,-0.3 -5,-0.3 -1,-0.3 0.865 110.6 37.0 -66.2 -40.8 20.1 21.2 26.4 82 112 A H G -G 64 0C 32 -2,-0.3 4,-1.4 -24,-0.3 -24,-0.2 -0.215 39.7-106.0 -63.3 166.5 33.3 20.0 27.5 89 119 A I H > S+ 0 0 0 -26,-1.1 4,-2.1 -28,-0.6 -27,-0.2 0.814 125.6 57.7 -61.9 -30.2 35.2 19.4 24.3 90 120 A G H > S+ 0 0 15 -29,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.895 104.9 46.2 -65.8 -43.7 34.5 15.7 25.2 91 121 A Q H > S+ 0 0 87 -30,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.744 112.7 52.3 -71.9 -25.4 30.7 16.2 25.4 92 122 A L H X S+ 0 0 1 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.890 109.8 48.3 -72.7 -43.9 30.8 18.0 22.1 93 123 A C H X S+ 0 0 0 -4,-2.1 4,-1.3 1,-0.2 3,-0.5 0.978 111.0 50.7 -58.1 -58.9 32.8 15.2 20.5 94 124 A D H X S+ 0 0 40 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.820 114.8 42.5 -44.8 -44.2 30.3 12.6 21.8 95 125 A A H X S+ 0 0 3 -4,-1.3 6,-2.3 2,-0.2 4,-1.1 0.748 107.6 57.9 -83.9 -25.7 27.3 14.5 20.5 96 126 A A H < S+ 0 0 0 -4,-1.9 -1,-0.2 -3,-0.5 -2,-0.2 0.753 121.0 30.8 -73.8 -23.3 28.7 15.4 17.1 97 127 A I H < S+ 0 0 0 -4,-1.3 112,-0.3 -5,-0.2 -2,-0.2 0.865 125.2 38.7 -98.7 -53.3 29.2 11.7 16.5 98 128 A R H < S+ 0 0 39 -4,-2.8 91,-2.2 -5,-0.2 -3,-0.2 0.733 136.2 17.3 -78.8 -22.3 26.5 9.9 18.4 99 129 A Y S < S- 0 0 32 -4,-1.1 -1,-0.2 -5,-0.3 -3,-0.2 0.400 95.8-123.5-127.4 -4.9 23.6 12.3 17.7 100 130 A S - 0 0 14 -5,-0.3 -4,-0.3 1,-0.2 -3,-0.1 0.706 37.9-166.2 68.5 23.6 25.1 14.3 14.7 101 131 A D > - 0 0 0 -6,-2.3 4,-1.9 1,-0.1 -25,-0.2 -0.162 15.2-152.9 -49.1 114.9 24.6 17.5 16.6 102 132 A G H > S+ 0 0 2 -27,-3.2 4,-1.8 2,-0.2 38,-0.2 0.790 93.1 43.3 -60.4 -33.4 25.0 20.5 14.3 103 133 A T H > S+ 0 0 0 -29,-0.2 4,-3.0 2,-0.2 5,-0.2 0.932 107.9 56.4 -81.6 -50.7 26.2 22.9 17.0 104 134 A A H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.894 112.7 45.3 -41.5 -48.0 28.6 20.6 18.7 105 135 A A H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 5,-0.2 0.977 109.4 53.6 -62.3 -55.2 30.2 20.2 15.3 106 136 A N H X S+ 0 0 9 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.836 111.0 48.5 -47.8 -39.1 30.2 24.0 14.6 107 137 A L H X S+ 0 0 28 -4,-3.0 4,-2.2 2,-0.2 -1,-0.2 0.951 108.9 50.6 -64.7 -51.7 31.9 24.5 18.0 108 138 A L H < S+ 0 0 0 -4,-2.0 4,-0.5 1,-0.2 -2,-0.2 0.816 107.5 54.4 -61.3 -34.4 34.7 21.9 17.4 109 139 A L H >X S+ 0 0 0 -4,-2.3 3,-1.7 2,-0.2 4,-1.1 0.954 108.6 49.0 -59.3 -50.7 35.4 23.4 14.0 110 140 A A H 3< S+ 0 0 62 -4,-1.5 3,-0.4 1,-0.3 -2,-0.2 0.879 103.7 60.1 -56.9 -39.1 35.9 26.7 15.7 111 141 A D T 3< S+ 0 0 50 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.655 98.9 60.0 -66.1 -14.3 38.2 25.0 18.3 112 142 A L T <4 S- 0 0 19 -3,-1.7 -1,-0.2 -4,-0.5 -2,-0.2 0.861 102.2-150.9 -79.3 -39.6 40.4 24.1 15.3 113 143 A G < + 0 0 30 -4,-1.1 8,-0.6 -3,-0.4 5,-0.2 -0.150 41.3 72.1 102.8 170.5 41.0 27.7 14.4 114 144 A G S > S- 0 0 56 3,-0.1 4,-0.5 6,-0.1 3,-0.3 -0.039 80.7 -10.6 79.4-179.3 41.7 29.9 11.4 115 145 A P T >4>S+ 0 0 100 0, 0.0 5,-1.3 0, 0.0 3,-1.2 0.021 117.0 32.7 -52.9 157.7 39.8 31.1 8.4 116 145AA G G >45S- 0 0 50 1,-0.2 3,-2.0 3,-0.2 -3,-0.0 0.818 125.4 -77.8 63.1 31.9 36.3 29.7 7.4 117 145BA G G 345S- 0 0 36 -3,-0.3 -1,-0.2 1,-0.3 -5,-0.2 0.681 101.7 -35.8 53.6 25.0 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46.0 838 68 D F > + 0 0 0 113,-1.9 3,-1.2 -2,-0.5 2,-0.3 0.928 36.3 165.6 -37.4 -64.0 16.6 -38.4 44.5 839 69 D C G > S- 0 0 0 102,-0.5 3,-0.7 112,-0.4 -1,-0.2 -0.573 71.7 -21.6 71.3-135.8 15.5 -39.4 41.1 840 70 D S G > S+ 0 0 13 -2,-0.3 3,-1.0 1,-0.2 4,-0.2 0.433 121.3 88.7 -85.3 1.5 17.9 -38.3 38.4 841 71 D T G X S+ 0 0 0 -3,-1.2 3,-1.0 1,-0.2 -1,-0.2 0.737 76.0 65.8 -70.3 -23.0 19.3 -35.6 40.7 842 72 D F G <> S+ 0 0 2 -3,-0.7 4,-2.0 1,-0.2 -1,-0.2 0.698 80.9 79.8 -71.9 -19.0 21.9 -38.1 42.1 843 73 D K H <> S+ 0 0 10 -3,-1.0 4,-1.4 1,-0.2 -1,-0.2 0.788 86.0 60.7 -60.5 -27.1 23.5 -38.2 38.6 844 74 D A H X> S+ 0 0 0 -3,-1.0 4,-0.9 -4,-0.2 3,-0.6 0.978 111.2 33.8 -68.5 -60.8 25.3 -34.9 39.4 845 75 D P H 3> S+ 0 0 2 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.779 111.0 69.3 -62.9 -24.4 27.3 -36.0 42.5 846 76 D L H 3X S+ 0 0 0 -4,-2.0 4,-1.7 1,-0.2 -2,-0.2 0.897 99.8 46.7 -56.7 -41.3 27.6 -39.4 40.8 847 77 D V H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 3,-0.5 0.964 110.9 43.5 -44.5 -58.3 32.3 -39.5 42.5 850 80 D V H 3< S+ 0 0 2 -4,-1.7 4,-0.4 1,-0.3 -2,-0.2 0.844 113.4 49.9 -64.4 -37.8 33.8 -40.9 39.3 851 81 D L H 3< S+ 0 0 8 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.758 113.4 48.4 -71.5 -24.9 36.0 -37.8 38.7 852 82 D H H << S+ 0 0 95 -4,-1.9 -2,-0.2 -3,-0.5 -1,-0.2 0.877 110.1 46.5 -84.1 -41.8 37.3 -38.0 42.2 853 83 D Q S < S+ 0 0 86 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.425 114.0 54.1 -83.6 1.3 38.2 -41.7 42.5 854 86 D N S S- 0 0 38 -4,-0.4 2,-0.1 -5,-0.2 5,-0.0 -0.947 84.7-105.3-137.7 156.0 40.0 -41.6 39.1 855 87 D P > - 0 0 82 0, 0.0 3,-3.1 0, 0.0 4,-0.4 -0.481 41.9-108.2 -74.2 149.0 42.7 -39.8 37.2 856 88 D L G > S+ 0 0 66 1,-0.3 3,-1.1 2,-0.2 4,-0.2 0.750 119.4 70.5 -47.3 -23.4 41.6 -37.4 34.5 857 89 D T G > S+ 0 0 102 1,-0.2 3,-1.5 2,-0.1 -1,-0.3 0.793 82.2 70.2 -64.1 -31.0 43.0 -40.1 32.2 858 90 D H G X S+ 0 0 13 -3,-3.1 3,-1.6 1,-0.3 29,-0.4 0.694 77.5 78.2 -66.3 -21.6 40.1 -42.5 33.1 859 91 D L G < S+ 0 0 28 -3,-1.1 29,-2.6 -4,-0.4 30,-0.3 0.680 90.2 57.1 -62.2 -17.1 37.5 -40.4 31.2 860 92 D D G < S+ 0 0 116 -3,-1.5 -1,-0.3 27,-0.2 -2,-0.2 0.566 76.6 118.7 -91.6 -12.3 38.8 -41.9 28.0 861 93 D K < - 0 0 105 -3,-1.6 26,-1.8 -4,-0.2 2,-0.6 -0.310 66.0-125.9 -58.4 134.5 38.2 -45.5 29.0 862 94 D L E -B 886 0M 98 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.759 19.5-157.7 -94.0 118.7 35.7 -47.2 26.7 863 95 D I E -B 885 0M 35 22,-2.9 22,-2.1 -2,-0.6 2,-0.4 -0.809 6.8-157.2 -97.7 128.3 32.7 -48.9 28.3 864 96 D T + 0 0 111 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.888 19.1 162.7-110.6 133.8 30.9 -51.6 26.3 865 97 D Y - 0 0 6 -2,-0.4 2,-0.2 16,-0.4 19,-0.1 -0.874 25.9-125.2-142.0 171.8 27.3 -52.6 26.9 866 98 D T > - 0 0 75 -2,-0.3 3,-0.9 1,-0.0 4,-0.2 -0.647 34.3-100.7-117.2 172.6 24.4 -54.4 25.3 867 99 D S G > S+ 0 0 83 1,-0.2 3,-0.6 -2,-0.2 -1,-0.0 0.701 121.0 58.0 -67.6 -19.9 20.8 -53.6 24.4 868 100 D D G 3 S+ 0 0 142 1,-0.2 -1,-0.2 3,-0.0 -3,-0.0 0.703 90.5 70.6 -81.9 -18.5 19.6 -55.5 27.5 869 101 D D G < S+ 0 0 66 -3,-0.9 2,-1.2 1,-0.1 -1,-0.2 0.535 78.2 96.0 -68.0 -6.1 21.7 -53.2 29.7 870 102 D I < + 0 0 26 -3,-0.6 -1,-0.1 1,-0.2 4,-0.1 -0.702 39.0 148.4 -98.4 87.6 19.2 -50.6 28.8 871 103 D R + 0 0 117 -2,-1.2 -1,-0.2 67,-0.1 2,-0.2 0.795 59.6 28.6 -85.0 -37.1 16.6 -50.5 31.6 872 104 D S S S- 0 0 13 66,-0.1 2,-0.5 1,-0.1 29,-0.2 -0.503 107.5 -48.7-121.3-174.4 15.4 -46.8 31.8 873 105 D I + 0 0 45 -2,-0.2 27,-2.6 27,-0.1 -271,-0.1 -0.459 58.7 171.1 -64.2 113.0 15.0 -43.8 29.6 874 106 D S > + 0 0 2 -270,-0.5 4,-1.6 -2,-0.5 5,-0.2 -0.677 12.0 173.1-131.2 77.4 18.4 -43.6 27.8 875 107 D P T 4 S+ 0 0 0 0, 0.0 -268,-0.1 0, 0.0 -1,-0.1 0.557 85.6 25.0 -64.0 -13.1 18.3 -41.0 25.0 876 108 D V T >4 S+ 0 0 22 -270,-0.1 3,-1.2 2,-0.1 -2,-0.1 0.700 117.5 53.8-116.7 -47.1 22.0 -41.3 24.3 877 109 D A G >4 S+ 0 0 0 1,-0.3 3,-1.1 2,-0.2 4,-0.2 0.726 100.8 66.3 -64.9 -21.6 23.1 -44.8 25.4 878 110 D Q G >< S+ 0 0 30 -4,-1.6 3,-0.5 1,-0.2 -1,-0.3 0.854 101.4 48.9 -63.6 -36.0 20.3 -46.2 23.2 879 111 D Q G < S+ 0 0 35 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.018 109.9 49.6 -97.9 26.7 22.2 -44.9 20.2 880 112 D H G <> + 0 0 56 -3,-1.1 4,-3.1 2,-0.1 -1,-0.2 0.244 60.2 120.9-147.4 16.1 25.6 -46.3 21.0 881 113 D V T <4 S+ 0 0 38 -3,-0.5 -16,-0.4 1,-0.2 -2,-0.1 0.849 85.5 45.5 -52.4 -36.5 25.2 -49.9 21.9 882 114 D Q T 4 S+ 0 0 155 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.892 121.4 34.1 -75.5 -43.9 27.6 -50.8 19.0 883 115 D T T 4 S- 0 0 79 1,-0.1 -2,-0.2 -4,-0.1 -1,-0.2 0.688 95.5-147.3 -85.3 -18.1 30.3 -48.2 19.7 884 116 D G < - 0 0 1 -4,-3.1 2,-0.3 -19,-0.1 -20,-0.2 -0.065 21.6-102.1 63.0 177.7 30.0 -48.2 23.5 885 117 D M E -B 863 0M 5 -22,-2.1 -22,-2.9 -4,-0.1 2,-0.1 -0.977 19.9-115.0-134.8 149.6 30.8 -44.9 25.2 886 118 D T E >> -B 862 0M 27 -2,-0.3 4,-2.2 -24,-0.3 3,-0.7 -0.481 33.6-113.9 -73.9 154.4 33.8 -43.5 27.1 887 119 D I H >> S+ 0 0 1 -26,-1.8 4,-3.2 -29,-0.4 3,-0.6 0.965 121.5 59.1 -48.3 -53.1 33.2 -42.7 30.8 888 120 D G H 3> S+ 0 0 16 -29,-2.6 4,-1.3 1,-0.3 -1,-0.3 0.825 108.9 43.1 -40.7 -42.1 33.6 -39.1 29.7 889 121 D Q H <> S+ 0 0 86 -3,-0.7 4,-1.9 -30,-0.3 -1,-0.3 0.772 111.1 53.1 -79.7 -31.9 30.7 -39.5 27.4 890 122 D L H - 0 0 0 -6,-2.0 4,-2.3 1,-0.2 -25,-0.2 -0.343 14.6-160.0 -62.5 103.6 20.6 -41.0 30.7 900 132 D G H > S+ 0 0 1 -27,-2.6 4,-2.2 -2,-0.6 38,-0.3 0.852 92.1 41.9 -47.7 -46.1 19.4 -44.0 32.7 901 133 D T H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.915 110.6 54.8 -73.3 -44.3 21.9 -46.3 31.2 902 134 D A H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.853 111.3 49.0 -54.2 -34.8 24.8 -43.9 31.3 903 135 D A H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.970 110.2 47.6 -70.8 -53.7 24.0 -43.6 35.0 904 136 D N H X S+ 0 0 12 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.838 112.2 51.9 -55.5 -34.9 23.9 -47.4 35.6 905 137 D L H X S+ 0 0 28 -4,-2.8 4,-0.7 2,-0.2 -1,-0.2 0.927 111.3 46.6 -65.5 -44.7 27.2 -47.8 33.8 906 138 D L H < S+ 0 0 0 -4,-1.8 4,-0.5 -5,-0.2 3,-0.4 0.868 109.1 53.1 -67.8 -40.7 28.8 -45.1 35.9 907 139 D L H >X S+ 0 0 0 -4,-2.7 3,-2.1 1,-0.2 4,-1.2 0.949 108.2 51.8 -55.4 -48.7 27.6 -46.5 39.2 908 140 D A H 3< S+ 0 0 61 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.692 101.5 61.6 -67.3 -16.8 29.0 -49.9 38.2 909 141 D D T 3< S+ 0 0 48 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.602 99.2 55.9 -82.1 -12.2 32.3 -48.1 37.5 910 142 D L T <4 S- 0 0 20 -3,-2.1 -2,-0.2 -4,-0.5 -1,-0.2 0.826 104.7-153.8 -84.2 -39.0 32.5 -47.1 41.2 911 143 D G < + 0 0 27 -4,-1.2 8,-0.7 1,-0.2 7,-0.3 -0.230 39.0 72.6 106.8 176.2 32.2 -50.8 42.3 912 144 D G S > S- 0 0 55 3,-0.1 3,-0.7 -4,-0.1 4,-0.5 0.026 80.0 -2.8 75.7-174.7 31.0 -53.1 45.0 913 145 D P G > >S+ 0 0 103 0, 0.0 3,-1.5 0, 0.0 5,-1.1 0.031 120.8 30.8 -47.1 155.8 27.7 -54.3 46.4 914 145AD G G > 5S- 0 0 53 1,-0.3 3,-1.2 3,-0.2 -2,-0.1 0.641 125.7 -82.5 64.4 14.6 24.4 -52.9 45.0 915 145BD G G < 5S- 0 0 36 -3,-0.7 -1,-0.3 1,-0.2 -5,-0.2 0.759 99.1 -34.8 59.5 26.2 26.2 -52.6 41.7 916 145CD G G <>5S+ 0 0 0 -3,-1.5 4,-2.2 -4,-0.5 3,-0.3 -0.029 113.4 103.5 126.2 -30.2 27.7 -49.2 42.8 917 145DD T H <>5S+ 0 0 7 -3,-1.2 4,-1.3 1,-0.3 17,-0.4 0.629 84.6 55.5 -57.8 -21.0 25.0 -47.6 45.0 918 146 D A H > S+ 0 0 30 -8,-0.7 4,-1.3 -6,-0.4 -2,-0.2 0.818 113.9 55.4 -66.5 -30.6 30.4 -46.9 46.9 920 148 D F H >X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 3,-0.6 0.959 106.5 46.8 -69.1 -49.9 28.4 -43.9 45.8 921 149 D T H 3X S+ 0 0 20 -4,-1.3 4,-2.6 13,-0.3 -1,-0.2 0.867 108.1 59.9 -58.3 -34.5 26.7 -43.4 49.2 922 150 D G H 3X S+ 0 0 39 -4,-1.7 4,-1.2 1,-0.2 -1,-0.3 0.874 102.8 52.2 -55.9 -39.4 30.2 -43.8 50.5 923 151 D Y H << S+ 0 0 6 -4,-1.3 3,-0.4 -3,-0.6 -2,-0.2 0.937 106.9 50.2 -65.1 -49.5 31.1 -40.8 48.4 924 152 D L H ><>S+ 0 0 0 -4,-1.9 3,-3.2 1,-0.2 5,-1.7 0.962 107.3 54.9 -50.2 -57.6 28.3 -38.6 49.9 925 153 D R H ><5S+ 0 0 104 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.824 99.5 63.6 -41.8 -39.0 29.4 -39.6 53.4 926 154 D S T 3<5S+ 0 0 75 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.531 102.6 48.3 -70.7 -3.9 32.9 -38.3 52.4 927 155 D L T < 5S- 0 0 22 -3,-3.2 -1,-0.3 -4,-0.2 -2,-0.2 0.244 129.2 -91.0-116.9 10.4 31.4 -34.8 52.0 928 156 D G T < 5S+ 0 0 62 -3,-1.6 2,-1.0 -4,-0.2 -3,-0.2 0.537 82.5 138.1 90.7 9.8 29.6 -34.7 55.3 929 157 D D < + 0 0 8 -5,-1.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.748 12.8 159.2 -92.6 98.3 26.3 -36.1 54.0 930 158 D T + 0 0 111 -2,-1.0 -1,-0.1 1,-0.1 3,-0.1 -0.089 68.7 56.4-103.9 29.7 25.0 -38.7 56.6 931 159 D V S S+ 0 0 52 1,-0.1 21,-0.1 23,-0.1 2,-0.1 0.690 82.3 78.9-129.8 -45.8 21.4 -38.5 55.4 932 160 D S - 0 0 0 22,-0.1 2,-0.3 -11,-0.1 21,-0.2 -0.442 54.1-176.8 -74.6 143.6 21.1 -39.3 51.7 933 161 D R - 0 0 99 19,-2.3 2,-0.4 16,-0.1 -95,-0.2 -0.981 18.9-159.3-133.7 152.4 21.2 -42.9 50.5 934 162 D L + 0 0 2 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.953 23.7 157.9-128.5 115.0 21.1 -44.6 47.1 935 163 D D + 0 0 54 -2,-0.4 2,-0.3 1,-0.1 -18,-0.1 0.695 58.5 39.7-108.8 -27.1 20.0 -48.3 47.4 936 164 D A - 0 0 26 -19,-0.1 2,-0.2 5,-0.1 -1,-0.1 -0.843 67.0-136.7-123.8 158.8 18.7 -49.1 43.9 937 165 D E > - 0 0 45 -2,-0.3 4,-0.7 1,-0.1 3,-0.3 -0.604 54.4 -14.8-108.9 178.2 19.8 -48.4 40.3 938 166 D A T 4 S+ 0 0 5 1,-0.3 -67,-0.1 -38,-0.3 -1,-0.1 -0.246 120.1 1.5 -63.1 136.8 17.7 -47.4 37.3 939 167 D P T >4 S+ 0 0 8 0, 0.0 3,-2.2 0, 0.0 4,-0.3 -0.987 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