==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 23-MAR-12 4EBN . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.A.MIRE,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 1060 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37943.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 719 67.8 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 . 139 13.1 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 . 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 . 24 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 148 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 325 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.1 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 0 0 1 4 8 2 12 0 1 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 3 1 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 . 6 2 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 0 138 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -40.8 27.7 -8.7 -11.7 2 30 A L H > + 0 0 36 1,-0.3 4,-1.5 2,-0.2 5,-0.2 0.888 360.0 46.5 -62.6 -34.2 28.3 -6.7 -8.5 3 31 A A H > S+ 0 0 52 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.869 110.6 53.4 -64.6 -36.7 28.5 -3.7 -10.7 4 32 A D H > S+ 0 0 108 1,-0.2 4,-0.6 2,-0.2 -2,-0.2 0.807 109.2 48.7 -72.8 -22.8 25.4 -4.9 -12.4 5 33 A R H X S+ 0 0 32 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.816 107.7 51.5 -84.9 -33.7 23.6 -5.2 -9.1 6 34 A F H X S+ 0 0 2 -4,-1.5 4,-1.1 1,-0.2 -2,-0.2 0.866 107.9 54.9 -72.5 -30.6 24.5 -1.7 -7.7 7 35 A A H X S+ 0 0 18 -4,-1.7 4,-1.1 2,-0.2 -1,-0.2 0.799 106.0 51.4 -74.9 -25.1 23.2 -0.3 -10.9 8 36 A E H >X S+ 0 0 87 -4,-0.6 4,-3.0 2,-0.2 3,-1.2 0.973 105.3 53.8 -68.6 -51.6 19.9 -2.0 -10.4 9 37 A L H 3X S+ 0 0 3 -4,-2.1 4,-2.0 1,-0.3 6,-0.2 0.797 105.8 57.4 -47.6 -30.1 19.5 -0.6 -6.9 10 38 A E H 3X>S+ 0 0 25 -4,-1.1 5,-1.1 2,-0.2 4,-0.7 0.852 109.5 42.7 -72.9 -35.0 20.0 2.7 -8.7 11 39 A R H <<5S+ 0 0 172 -3,-1.2 3,-0.4 -4,-1.1 -2,-0.2 0.948 114.0 50.2 -69.9 -55.7 17.1 2.0 -10.9 12 40 A R H <5S+ 0 0 121 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.872 124.5 29.3 -48.8 -47.5 14.9 0.7 -8.1 13 41 A Y H <5S- 0 0 37 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.480 99.9-131.1 -97.1 -3.4 15.6 3.7 -5.9 14 42 A D T <5 + 0 0 104 -4,-0.7 2,-0.3 -3,-0.4 227,-0.2 0.900 65.4 116.0 56.6 43.7 16.2 6.3 -8.6 15 43 A A S -E 27 0B 44 3,-1.6 3,-0.8 -2,-0.1 207,-0.0 -0.829 45.7 -80.5-126.5 173.6 42.6 -6.3 2.4 25 53 A G T 3 S+ 0 0 88 -2,-0.3 -2,-0.0 1,-0.2 3,-0.0 0.719 128.2 23.6 -40.3 -30.6 45.1 -9.2 2.4 26 54 A T T 3 S+ 0 0 127 1,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.405 115.6 61.6-126.5 -3.0 42.5 -11.7 1.0 27 55 A T B < S-E 24 0B 34 -3,-0.8 -3,-1.6 -5,-0.0 2,-0.1 -0.965 72.1-126.3-128.5 144.6 39.8 -9.6 -0.7 28 56 A A - 0 0 81 -2,-0.4 -2,-0.1 -5,-0.2 2,-0.0 -0.472 42.3 -88.8 -77.1 158.6 39.8 -7.3 -3.7 29 57 A A - 0 0 38 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.1 -0.391 35.5-141.6 -60.2 145.3 38.5 -3.7 -3.4 30 58 A I E +B 21 0A 14 -9,-1.7 -9,-1.6 -3,-0.1 2,-0.4 -0.958 29.1 174.4-108.0 129.6 34.8 -3.4 -4.2 31 59 A E E +B 20 0A 120 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.970 22.7 163.5-147.4 130.3 34.0 -0.2 -6.1 32 60 A Y E S-B 19 0A 32 -13,-1.7 -13,-3.1 -2,-0.4 -2,-0.0 -0.918 90.3 -20.8-140.0 111.8 31.0 1.4 -7.8 33 61 A R S > S+ 0 0 76 -2,-0.3 3,-0.7 -15,-0.2 125,-0.1 0.930 86.2 158.4 51.9 48.4 31.3 5.1 -8.6 34 62 A A T 3 + 0 0 6 1,-0.2 124,-2.3 -16,-0.1 125,-0.4 0.622 66.5 44.3 -77.8 -15.4 34.1 5.2 -5.9 35 63 A D T 3 S+ 0 0 108 122,-0.1 2,-0.4 121,-0.1 -1,-0.2 0.271 84.3 107.8-113.2 10.3 35.7 8.3 -7.3 36 64 A E S < S- 0 0 74 -3,-0.7 2,-0.3 1,-0.1 122,-0.1 -0.723 76.1-109.2 -89.7 140.7 32.8 10.5 -8.0 37 65 A R + 0 0 70 -2,-0.4 2,-0.3 119,-0.1 119,-0.3 -0.512 40.6 175.0 -63.1 132.2 32.3 13.4 -5.7 38 66 A F E -F 155 0C 3 117,-2.8 117,-2.6 -2,-0.3 2,-0.1 -0.926 41.5 -84.9-125.5 155.5 29.4 13.1 -3.3 39 67 A A E -F 154 0C 5 -2,-0.3 115,-0.3 115,-0.2 198,-0.1 -0.352 27.3-141.2 -66.2 140.7 28.5 15.6 -0.5 40 68 A F > + 0 0 0 113,-2.3 3,-1.4 95,-0.2 4,-0.3 0.908 39.6 163.9 -63.0 -44.1 30.2 15.1 2.8 41 69 A C T 3 - 0 0 0 102,-0.5 3,-0.4 112,-0.4 -1,-0.2 -0.325 67.9 -26.8 56.7-134.6 27.2 15.9 4.9 42 70 A S T > S+ 0 0 12 1,-0.2 3,-1.2 2,-0.1 4,-0.2 0.492 120.0 85.1 -91.9 -3.8 27.4 14.8 8.5 43 71 A T T X S+ 0 0 0 -3,-1.4 3,-2.0 1,-0.2 -1,-0.2 0.837 75.3 72.9 -62.7 -35.4 29.9 12.0 8.0 44 72 A F T 3> S+ 0 0 3 -3,-0.4 4,-1.6 -4,-0.3 -1,-0.2 0.642 76.4 79.9 -56.8 -19.1 32.8 14.4 8.2 45 73 A K H <> S+ 0 0 5 -3,-1.2 4,-2.3 1,-0.2 -1,-0.3 0.847 83.3 62.7 -60.2 -35.5 32.2 14.7 11.9 46 74 A A H <4 S+ 0 0 0 -3,-2.0 4,-0.5 -4,-0.2 -1,-0.2 0.906 110.3 36.2 -61.4 -43.4 34.1 11.4 12.4 47 75 A P H > S+ 0 0 2 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.722 111.4 63.4 -76.8 -22.1 37.4 12.8 11.0 48 76 A L H X S+ 0 0 0 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.877 104.9 46.8 -65.1 -44.6 36.7 16.2 12.6 49 77 A V H X S+ 0 0 0 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.692 110.6 50.6 -70.1 -22.6 36.8 14.5 15.9 50 78 A A H > S+ 0 0 0 -4,-0.5 4,-3.2 2,-0.2 3,-0.2 0.905 110.3 51.8 -80.3 -40.0 40.1 12.7 15.0 51 79 A A H < S+ 0 0 0 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.906 110.4 47.8 -54.2 -45.9 41.4 16.1 13.9 52 80 A V H < S+ 0 0 2 -4,-2.0 3,-0.3 1,-0.2 -1,-0.2 0.805 115.3 45.4 -68.8 -28.5 40.4 17.5 17.3 53 81 A L H >< S+ 0 0 3 -4,-1.0 2,-1.9 1,-0.2 3,-1.0 0.882 103.2 62.8 -82.0 -42.0 42.0 14.5 19.1 54 82 A H T 3< S+ 0 0 83 -4,-3.2 -1,-0.2 1,-0.3 -4,-0.1 -0.389 109.3 38.6 -83.8 60.5 45.3 14.5 17.2 55 83 A Q T 3 S+ 0 0 98 -2,-1.9 -1,-0.3 -3,-0.3 -2,-0.1 0.303 104.2 62.9 166.9 27.7 46.4 17.9 18.3 56 86 A N S < S- 0 0 35 -3,-1.0 4,-0.3 5,-0.0 -1,-0.2 -0.692 86.6 -97.9-171.0 113.0 45.4 18.4 21.9 57 87 A P > - 0 0 87 0, 0.0 3,-3.6 0, 0.0 4,-0.4 0.167 41.9-107.4 -25.2 143.4 46.5 16.7 25.1 58 88 A L T 3 S+ 0 0 63 1,-0.3 3,-0.4 2,-0.2 4,-0.1 0.626 123.0 69.0 -53.8 -10.0 44.0 14.0 26.2 59 89 A T T > S+ 0 0 96 1,-0.2 3,-0.9 2,-0.1 -1,-0.3 0.492 77.4 78.7 -88.7 -5.1 43.4 16.6 28.8 60 90 A H G X S+ 0 0 16 -3,-3.6 3,-2.2 -4,-0.3 29,-0.4 0.823 76.8 72.9 -71.5 -31.3 41.9 18.9 26.3 61 91 A L G 3 S+ 0 0 25 -4,-0.4 29,-2.7 -3,-0.4 30,-0.4 0.736 90.0 60.4 -53.7 -20.9 38.6 17.0 26.4 62 92 A D G < S+ 0 0 127 -3,-0.9 -1,-0.3 27,-0.2 -2,-0.2 0.526 77.0 116.5 -92.7 -5.4 37.9 18.5 29.8 63 93 A K < - 0 0 111 -3,-2.2 26,-1.8 -4,-0.1 2,-0.3 -0.396 63.4-130.3 -64.7 133.1 37.9 22.1 28.6 64 94 A L E -G 88 0D 101 24,-0.2 2,-0.5 -2,-0.1 24,-0.3 -0.665 17.9-158.0 -91.5 141.2 34.5 23.8 28.9 65 95 A I E -G 87 0D 31 22,-2.9 22,-1.6 -2,-0.3 2,-0.5 -0.972 1.7-153.9-124.9 127.0 33.0 25.6 26.0 66 96 A T + 0 0 112 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.811 19.7 166.6-102.3 128.1 30.4 28.4 26.3 67 97 A Y - 0 0 10 -2,-0.5 2,-0.2 16,-0.4 19,-0.0 -0.899 26.5-126.2-128.8 164.6 28.0 29.1 23.6 68 98 A T >> - 0 0 80 -2,-0.3 3,-1.2 1,-0.1 4,-0.7 -0.657 31.7-105.9-102.6 167.8 24.8 31.1 23.4 69 99 A S T 34 S+ 0 0 82 1,-0.3 3,-0.3 -2,-0.2 -1,-0.1 0.755 121.9 63.4 -59.3 -26.5 21.4 30.1 22.2 70 100 A D T 34 S+ 0 0 142 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.842 92.6 64.8 -64.0 -35.2 22.2 32.2 19.1 71 101 A D T <4 S+ 0 0 72 -3,-1.2 -1,-0.2 2,-0.0 -2,-0.2 0.829 75.2 96.6 -61.1 -37.9 25.0 29.7 18.4 72 102 A I < + 0 0 31 -4,-0.7 4,-0.1 -3,-0.3 3,-0.0 -0.373 47.4 169.5 -60.7 129.2 22.8 26.7 17.7 73 103 A R - 0 0 35 -2,-0.1 -1,-0.2 2,-0.1 3,-0.1 0.830 53.1 -11.3-111.1 -47.1 22.3 26.5 14.0 74 104 A S S S+ 0 0 12 1,-0.2 2,-0.7 66,-0.0 264,-0.1 0.156 113.1 0.0-126.2-120.7 20.7 23.2 12.8 75 105 A I + 0 0 28 25,-0.2 27,-3.3 1,-0.1 28,-0.4 -0.728 60.4 166.3 -85.7 116.7 19.8 19.9 14.5 76 106 A S > + 0 0 2 262,-1.8 4,-1.2 -2,-0.7 25,-0.1 -0.606 11.0 159.8-133.8 74.4 21.0 20.0 18.1 77 107 A P T 4 S+ 0 0 0 0, 0.0 264,-0.3 0, 0.0 4,-0.3 0.885 88.9 27.8 -62.0 -40.4 19.5 17.2 20.1 78 108 A V T > S+ 0 0 19 262,-0.2 4,-0.9 17,-0.1 3,-0.5 0.823 111.6 66.5 -84.3 -40.3 22.3 17.6 22.7 79 109 A A T 4 S+ 0 0 2 1,-0.2 4,-0.5 2,-0.2 3,-0.2 0.808 90.4 59.5 -62.7 -39.3 23.2 21.2 22.5 80 110 A Q T >< S+ 0 0 99 -4,-1.2 3,-0.9 1,-0.2 4,-0.3 0.884 103.2 51.8 -61.7 -41.3 20.0 22.9 23.7 81 111 A Q T 34 S+ 0 0 86 -3,-0.5 4,-0.4 -4,-0.3 3,-0.3 0.868 113.9 41.6 -63.4 -39.8 20.0 21.3 27.1 82 112 A H T 3X S+ 0 0 54 -4,-0.9 4,-6.1 -3,-0.2 -1,-0.2 0.330 81.5 103.3 -94.5 5.9 23.6 22.3 28.0 83 113 A V T <4 S+ 0 0 30 -3,-0.9 -16,-0.4 -4,-0.5 -1,-0.2 0.909 87.5 41.2 -61.3 -44.0 23.6 25.8 26.7 84 114 A Q T 4 S+ 0 0 98 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.942 126.8 36.4 -65.0 -45.8 23.3 27.4 30.1 85 115 A T T 4 S- 0 0 87 -4,-0.4 -2,-0.2 1,-0.1 -1,-0.2 0.860 103.5-145.1 -68.0 -40.4 25.7 24.9 31.5 86 116 A G < - 0 0 0 -4,-6.1 2,-0.3 -7,-0.2 -20,-0.2 -0.301 12.2-107.9 87.3 177.3 28.0 24.6 28.5 87 117 A M E -G 65 0D 4 -22,-1.6 -22,-2.9 -2,-0.1 2,-0.2 -0.966 20.5-116.5-139.3 155.5 29.7 21.4 27.3 88 118 A T E >> -G 64 0D 26 -2,-0.3 4,-2.2 -24,-0.3 3,-0.7 -0.508 33.3-107.1 -88.7 168.3 33.3 20.2 27.4 89 119 A I H 3> S+ 0 0 0 -26,-1.8 4,-2.5 -29,-0.4 -28,-0.2 0.883 122.9 52.4 -57.4 -41.7 35.2 19.4 24.3 90 120 A G H 3> S+ 0 0 14 -29,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.739 109.6 48.7 -65.3 -26.6 34.9 15.7 25.1 91 121 A Q H <> S+ 0 0 78 -3,-0.7 4,-1.9 -30,-0.4 -1,-0.2 0.779 111.0 50.0 -82.9 -32.3 31.1 16.1 25.4 92 122 A L H X S+ 0 0 2 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.909 108.2 53.2 -68.6 -44.3 30.9 17.9 22.2 93 123 A C H X S+ 0 0 0 -4,-2.5 4,-0.8 1,-0.2 -2,-0.2 0.870 111.3 46.9 -54.1 -44.8 33.0 15.1 20.5 94 124 A D H X S+ 0 0 39 -4,-1.2 4,-3.1 1,-0.2 3,-0.5 0.914 112.4 48.2 -63.7 -46.8 30.6 12.5 21.8 95 125 A A H X S+ 0 0 1 -4,-1.9 6,-1.8 1,-0.2 4,-0.8 0.756 108.9 54.5 -70.3 -26.6 27.4 14.5 20.7 96 126 A A H < S+ 0 0 0 -4,-1.8 -1,-0.2 4,-0.2 -2,-0.2 0.749 117.7 35.5 -79.6 -23.9 28.9 15.1 17.3 97 127 A I H < S+ 0 0 0 -4,-0.8 93,-0.2 -3,-0.5 112,-0.2 0.891 123.4 37.7 -94.4 -51.5 29.4 11.4 16.7 98 128 A R H < S+ 0 0 35 -4,-3.1 91,-1.3 1,-0.2 -3,-0.2 0.621 134.1 19.9 -78.9 -10.8 26.5 9.7 18.5 99 129 A Y S < S- 0 0 32 -4,-0.8 -3,-0.2 -5,-0.3 -1,-0.2 0.478 90.0-127.2-140.0 -6.1 23.9 12.2 17.6 100 130 A S - 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0 0 74 -2,-0.3 3,-6.1 1,-0.1 4,-0.6 -0.911 31.1-111.0-119.2 141.5 24.8 -54.4 24.9 867 99 D S T 34 S+ 0 0 82 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.603 120.2 62.9 -40.2 -12.2 21.3 -53.3 23.7 868 100 D D T 34 S+ 0 0 145 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.527 88.5 68.4 -93.4 -7.2 20.1 -55.3 26.7 869 101 D D T <4 S+ 0 0 70 -3,-6.1 2,-0.9 2,-0.0 -2,-0.2 0.725 72.2 100.7 -80.9 -23.7 21.9 -52.9 29.1 870 102 D I < + 0 0 40 -4,-0.6 4,-0.1 1,-0.2 3,-0.1 -0.511 42.6 161.2 -67.3 101.8 19.5 -50.1 28.2 871 103 D R + 0 0 39 -2,-0.9 2,-0.2 67,-0.1 -1,-0.2 0.803 56.5 2.2 -96.9 -35.2 17.2 -50.2 31.2 872 104 D S S S- 0 0 14 66,-0.1 2,-0.4 1,-0.1 29,-0.2 -0.668 112.8 -21.8-137.9-168.3 15.5 -46.8 31.2 873 105 D I + 0 0 42 -2,-0.2 27,-2.1 1,-0.1 28,-0.2 -0.188 64.8 164.8 -44.9 97.2 15.3 -43.6 29.3 874 106 D S > + 0 0 2 -270,-0.8 4,-0.9 -2,-0.4 25,-0.1 -0.785 10.6 169.3-122.6 86.8 18.6 -43.7 27.4 875 107 D P T 4 S+ 0 0 1 0, 0.0 -270,-0.1 0, 0.0 -1,-0.1 0.239 81.2 33.4 -82.2 14.7 18.4 -41.2 24.6 876 108 D V T >> S+ 0 0 17 -270,-0.1 4,-0.9 -269,-0.0 3,-0.7 0.572 105.0 62.9-134.7 -39.9 22.1 -41.6 23.9 877 109 D A H >> S+ 0 0 2 1,-0.2 3,-0.8 2,-0.2 4,-0.7 0.890 90.6 71.5 -59.1 -41.3 23.2 -45.1 24.6 878 110 D Q H >< S+ 0 0 35 -4,-0.9 3,-0.7 1,-0.3 4,-0.2 0.847 99.1 46.8 -44.0 -46.1 20.9 -46.5 21.8 879 111 D Q H <4 S+ 0 0 65 -3,-0.7 3,-0.4 1,-0.2 -1,-0.3 0.859 114.5 44.3 -66.3 -38.9 23.1 -45.0 19.1 880 112 D H H > -B 862 0N 28 -2,-0.3 4,-2.3 -24,-0.3 3,-1.4 -0.707 33.0-107.3 -98.1 154.7 34.1 -43.4 26.6 887 119 D I H 3> S+ 0 0 0 -26,-1.6 4,-2.6 -29,-0.4 3,-0.5 0.919 125.9 53.4 -38.1 -49.8 34.0 -42.7 30.4 888 120 D G H 3> S+ 0 0 15 -29,-3.6 4,-1.5 1,-0.2 -1,-0.3 0.842 110.6 44.3 -56.3 -37.1 34.1 -39.0 29.2 889 121 D Q H <> S+ 0 0 79 -3,-1.4 4,-1.5 -30,-0.4 -1,-0.2 0.629 111.6 51.8 -84.4 -19.1 31.1 -39.5 26.8 890 122 D L H X S+ 0 0 2 -4,-2.3 4,-1.9 -3,-0.5 -2,-0.2 0.870 109.1 53.2 -80.4 -37.2 29.1 -41.4 29.4 891 123 D C H X S+ 0 0 0 -4,-2.6 4,-0.9 -5,-0.4 -2,-0.2 0.882 110.0 46.5 -59.7 -43.9 29.9 -38.5 31.8 892 124 D D H >X S+ 0 0 38 -4,-1.5 4,-3.3 1,-0.2 3,-0.5 0.925 113.8 47.2 -65.3 -47.7 28.6 -35.9 29.3 893 125 D A H 3X S+ 0 0 2 -4,-1.5 6,-2.4 1,-0.2 4,-0.7 0.763 108.5 55.5 -67.9 -29.2 25.4 -37.9 28.5 894 126 D A H 3< S+ 0 0 0 -4,-1.9 -1,-0.2 4,-0.2 -2,-0.2 0.754 119.0 33.1 -73.3 -23.8 24.7 -38.5 32.1 895 127 D I H << S+ 0 0 0 -4,-0.9 93,-0.3 -3,-0.5 92,-0.2 0.812 125.5 35.7-100.3 -39.0 24.8 -34.7 32.8 896 128 D R H < S+ 0 0 44 -4,-3.3 91,-1.2 90,-0.2 92,-0.3 0.784 134.8 19.8 -92.3 -22.3 23.4 -33.1 29.7 897 129 D Y S < S- 0 0 43 -4,-0.7 -3,-0.2 -5,-0.5 3,-0.1 0.517 93.3-123.3-122.6 -5.8 20.8 -35.6 28.7 898 130 D S - 0 0 22 -5,-0.3 2,-0.4 1,-0.2 -4,-0.2 0.831 37.2-171.4 62.2 36.0 20.1 -37.6 31.9 899 131 D D > - 0 0 0 -6,-2.4 4,-1.6 1,-0.2 -25,-0.2 -0.446 11.7-161.7 -59.2 112.7 21.0 -40.9 30.1 900 132 D G H > S+ 0 0 2 -27,-2.1 4,-1.9 -2,-0.4 38,-0.3 0.794 86.8 54.2 -70.4 -30.6 20.0 -43.6 32.6 901 133 D T H > S+ 0 0 2 2,-0.2 4,-1.9 -29,-0.2 3,-0.4 0.994 109.0 45.5 -66.3 -60.9 22.1 -46.2 30.9 902 134 D A H > S+ 0 0 1 1,-0.3 4,-1.9 2,-0.2 5,-0.2 0.861 107.7 62.1 -50.1 -36.6 25.3 -44.2 31.0 903 135 D A H >X S+ 0 0 0 -4,-1.6 4,-2.0 1,-0.2 3,-0.6 0.969 107.1 43.0 -50.5 -56.5 24.3 -43.5 34.7 904 136 D N H 3X S+ 0 0 21 -4,-1.9 4,-1.6 -3,-0.4 -1,-0.2 0.780 109.0 57.5 -61.9 -32.1 24.5 -47.3 35.4 905 137 D L H 3X S+ 0 0 30 -4,-1.9 4,-0.8 2,-0.2 -1,-0.3 0.868 107.9 46.7 -68.9 -35.1 27.7 -47.8 33.5 906 138 D L H >S+ 0 0 102 0, 0.0 5,-1.3 0, 0.0 3,-1.0 -0.023 113.4 42.6 -66.4 172.4 28.5 -54.2 45.7 914 145AD G G > 5S- 0 0 47 1,-0.3 3,-2.0 3,-0.2 2,-0.5 0.856 130.5 -68.2 55.5 39.0 25.0 -52.7 45.1 915 145BD G G 3 5S- 0 0 29 1,-0.3 -4,-0.4 -3,-0.2 -1,-0.3 0.004 97.7 -48.7 80.0 -33.0 26.0 -51.9 41.5 916 145CD G G <>5S+ 0 0 0 -3,-1.0 4,-1.6 -2,-0.5 -1,-0.3 0.001 116.1 113.7 148.1 -13.0 28.5 -49.2 42.4 917 145DD T H <>5S+ 0 0 5 -3,-2.0 4,-1.8 1,-0.2 17,-0.5 0.696 73.8 48.6 -60.5 -30.0 26.0 -47.6 44.7 918 146 D A H >X S+ 0 0 0 -4,-1.6 4,-1.7 2,-0.2 3,-0.7 0.925 107.6 53.0 -83.9 -47.7 29.3 -43.8 45.5 921 149 D T H 3X S+ 0 0 19 -4,-1.8 4,-0.9 1,-0.3 -2,-0.2 0.870 107.8 55.9 -48.4 -39.4 27.5 -43.3 48.8 922 150 D G H 3X S+ 0 0 39 -4,-2.1 4,-1.2 1,-0.2 -1,-0.3 0.815 101.2 58.3 -63.0 -29.4 31.1 -43.6 50.2 923 151 D Y H X4 S+ 0 0 18 -3,-0.7 3,-0.9 -4,-0.5 -2,-0.2 0.963 101.9 51.4 -67.8 -44.5 32.0 -40.8 47.9 924 152 D L H 3<>S+ 0 0 2 -4,-1.7 5,-2.3 1,-0.3 3,-0.3 0.659 105.9 57.1 -63.4 -20.7 29.4 -38.4 49.5 925 153 D R H ><5S+ 0 0 99 -4,-0.9 3,-1.4 3,-0.2 -1,-0.3 0.758 95.0 62.5 -77.0 -31.2 30.8 -39.2 52.9 926 154 D S T <<5S+ 0 0 81 -4,-1.2 -1,-0.2 -3,-0.9 -2,-0.2 0.442 106.9 49.6 -70.7 -1.8 34.3 -38.0 51.8 927 155 D L T 3 5S- 0 0 20 -3,-0.3 -1,-0.3 2,-0.2 -2,-0.2 0.342 124.5-105.6-111.6 -1.5 32.4 -34.8 51.4 928 156 D G T < 5S+ 0 0 61 -3,-1.4 2,-0.8 1,-0.2 -3,-0.2 0.530 76.2 134.1 89.7 4.9 30.8 -34.8 54.8 929 157 D D < + 0 0 13 -5,-2.3 -1,-0.2 1,-0.1 -2,-0.2 -0.820 17.6 163.5 -91.1 110.7 27.3 -35.7 53.7 930 158 D T + 0 0 109 -2,-0.8 -1,-0.1 1,-0.1 -5,-0.1 0.396 62.2 67.0-104.7 -1.1 26.1 -38.5 56.0 931 159 D V S S+ 0 0 49 23,-0.1 2,-0.1 2,-0.0 21,-0.1 0.810 82.4 74.9 -96.4 -35.5 22.4 -38.2 55.2 932 160 D S - 0 0 0 -11,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.450 53.4-178.3 -83.1 151.1 22.1 -39.4 51.6 933 161 D R B -A 952 0M 86 19,-1.9 19,-0.5 -2,-0.1 2,-0.4 -0.995 18.8-150.3-146.9 148.7 22.3 -42.9 50.3 934 162 D L + 0 0 2 -17,-0.5 -13,-0.2 -2,-0.3 -14,-0.1 -0.967 23.9 162.3-113.1 137.7 22.1 -44.6 46.9 935 163 D D + 0 0 50 -2,-0.4 2,-0.2 1,-0.2 -1,-0.1 0.640 53.3 31.3-131.0 -25.5 20.7 -48.1 47.0 936 164 D A - 0 0 30 -19,-0.1 2,-0.2 -21,-0.1 -1,-0.2 -0.783 67.2-116.3-136.8 177.4 19.7 -49.2 43.5 937 165 D E > - 0 0 65 -2,-0.2 3,-1.7 1,-0.1 4,-0.5 -0.674 58.9 -32.1-118.3 162.2 20.4 -48.7 39.8 938 166 D A T 3 S+ 0 0 7 1,-0.3 -67,-0.1 -38,-0.3 -66,-0.1 -0.409 118.1 8.5 -76.4 142.4 18.2 -47.2 37.1 939 167 D P T > S+ 0 0 14 0, 0.0 3,-1.1 0, 0.0 -1,-0.3 -0.906 118.3 63.0-105.4 22.9 15.4 -47.2 36.8 940 168 D E G X S+ 0 0 103 -3,-1.7 3,-0.8 1,-0.3 4,-0.3 0.613 89.2 74.4 -77.0 -11.9 14.3 -48.7 40.1 941 169 D L G 3 S+ 0 0 2 -4,-0.5 -102,-0.6 1,-0.2 -1,-0.3 0.499 94.3 52.4 -80.7 -2.6 15.8 -45.8 42.0 942 170 D N G < S+ 0 0 23 -3,-1.1 69,-1.3 -104,-0.1 -1,-0.2 0.569 101.9 60.3-101.0 -13.5 12.9 -43.6 40.8 943 171 D R < + 0 0 101 -3,-0.8 -2,-0.2 -4,-0.2 -1,-0.1 0.395 66.6 131.9-100.0 1.9 10.2 -46.0 42.0 944 172 D D - 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0 0 6 -119,-0.3 4,-2.1 -2,-0.2 5,-0.5 -0.968 29.4-104.9-139.1 154.4 17.5 -33.7 51.4 955 183 D P H > S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.903 121.6 50.9 -45.2 -47.5 17.8 -30.2 49.9 956 184 D H H > S+ 0 0 52 -124,-2.8 4,-2.3 2,-0.2 5,-0.3 0.978 113.2 44.6 -58.0 -52.0 20.3 -29.2 52.6 957 185 D A H > S+ 0 0 14 -125,-0.4 4,-2.0 1,-0.2 3,-0.2 0.983 116.6 42.1 -52.9 -65.1 22.5 -32.3 52.0 958 186 D I H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.836 112.4 58.8 -58.9 -31.0 22.6 -32.2 48.2 959 187 D A H X S+ 0 0 1 -4,-2.0 4,-1.9 -5,-0.5 -1,-0.2 0.946 106.7 43.8 -66.6 -51.1 23.0 -28.4 48.3 960 188 D L H X S+ 0 0 66 -4,-2.3 4,-1.6 -5,-0.2 5,-0.2 0.831 113.8 53.1 -61.8 -37.8 26.3 -28.5 50.4 961 189 D V H X S+ 0 0 2 -4,-2.0 4,-1.9 -5,-0.3 3,-0.4 0.988 109.2 46.6 -54.1 -61.7 27.6 -31.3 48.2 962 190 D L H X>S+ 0 0 2 -4,-2.7 4,-3.0 1,-0.2 5,-0.5 0.894 108.8 61.1 -48.9 -41.7 27.0 -29.4 44.9 963 191 D Q H X>S+ 0 0 54 -4,-1.9 4,-1.8 1,-0.2 5,-1.5 0.921 106.4 38.8 -54.8 -52.2 28.6 -26.5 46.6 964 192 D Q H <5S+ 0 0 60 -4,-1.6 6,-2.0 -3,-0.4 7,-0.4 0.769 115.7 57.2 -72.1 -26.7 32.1 -27.9 47.3 965 193 D L H <5S+ 0 0 0 -4,-1.9 6,-0.2 -5,-0.2 -2,-0.2 0.986 124.3 16.3 -63.0 -60.4 31.9 -29.6 43.9 966 194 D V H <5S+ 0 0 10 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.942 143.0 23.9 -84.4 -50.8 31.4 -26.5 41.8 967 195 D L T < - 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