==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-OCT-07 3B3X . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS LICHENIFORMIS; . AUTHOR E.SAUVAGE,R.HERMAN,F.KERFF,P.CHARLIER . 510 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 358 70.2 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 . 68 13.3 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 . 15 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 162 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.4 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 1 1 1 6 3 3 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 3 0 0 3 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 . 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 0 127 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0-152.4 66.8 59.6 3.2 2 32 A D H > + 0 0 89 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.895 360.0 41.3 -52.4 -52.1 65.1 56.2 2.9 3 33 A F H > S+ 0 0 9 1,-0.2 4,-2.4 2,-0.2 3,-0.3 0.946 113.5 52.3 -68.0 -50.1 63.0 57.0 -0.2 4 34 A A H > S+ 0 0 15 1,-0.2 4,-1.4 2,-0.2 5,-0.2 0.795 103.3 59.9 -55.1 -32.1 65.9 58.8 -2.0 5 35 A K H >X S+ 0 0 139 -4,-1.9 4,-3.2 2,-0.2 3,-0.6 0.959 108.0 44.5 -57.3 -48.1 68.1 55.8 -1.3 6 36 A L H 3X S+ 0 0 18 -4,-1.3 4,-3.6 -3,-0.3 5,-0.4 0.950 108.1 58.8 -58.7 -46.7 65.6 53.8 -3.4 7 37 A E H 3<>S+ 0 0 23 -4,-2.4 5,-1.4 1,-0.3 -1,-0.2 0.756 115.2 35.3 -53.1 -33.4 65.5 56.6 -6.0 8 38 A E H <<5S+ 0 0 127 -4,-1.4 -1,-0.3 -3,-0.6 -2,-0.2 0.782 114.6 56.4 -93.2 -34.3 69.3 56.2 -6.5 9 39 A Q H <5S+ 0 0 144 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.926 123.7 26.0 -61.4 -41.4 69.3 52.4 -6.0 10 40 A F T <5S- 0 0 35 -4,-3.6 -1,-0.2 2,-0.2 -2,-0.2 0.397 103.6-127.3-102.6 0.9 66.7 52.0 -8.8 11 41 A D T 5 + 0 0 109 -5,-0.4 222,-0.4 1,-0.2 2,-0.3 0.901 68.1 116.5 52.5 49.2 67.6 55.2 -10.7 12 42 A A < - 0 0 8 -5,-1.4 2,-0.3 -6,-0.2 220,-0.2 -0.997 68.9-113.2-145.2 146.0 64.0 56.4 -10.8 13 43 A K E -A 231 0A 67 218,-1.6 218,-1.7 -2,-0.3 2,-0.4 -0.630 38.5-145.6 -74.8 135.0 62.0 59.4 -9.5 14 44 A L E -A 230 0A 0 -2,-0.3 2,-0.5 216,-0.2 216,-0.2 -0.875 16.7-167.6-113.7 140.9 59.4 58.3 -6.8 15 45 A G E +A 229 0A 0 214,-3.3 214,-4.1 -2,-0.4 2,-0.4 -0.971 20.2 165.3-126.9 115.0 56.0 59.6 -6.0 16 46 A I E +AB 228 29A 0 13,-2.5 13,-2.1 -2,-0.5 2,-0.3 -0.996 10.6 161.4-136.0 126.9 54.5 58.4 -2.8 17 47 A F E +AB 227 28A 2 210,-1.6 210,-1.5 -2,-0.4 2,-0.3 -0.962 10.8 174.1-133.6 150.3 51.6 59.5 -0.8 18 48 A A E -AB 226 27A 0 9,-1.5 9,-1.9 -2,-0.3 2,-0.5 -0.937 12.9-162.0-155.9 139.7 49.8 57.4 1.9 19 49 A L E -AB 225 26A 2 206,-1.8 206,-2.3 -2,-0.3 2,-1.3 -0.964 15.9-147.6-128.4 113.3 47.0 58.1 4.5 20 50 A D E >> -A 224 0A 32 5,-2.2 4,-2.7 -2,-0.5 3,-2.6 -0.672 20.7-153.7 -71.0 94.6 46.2 56.0 7.5 21 51 A T T 34 S+ 0 0 23 202,-1.6 -1,-0.1 -2,-1.3 203,-0.1 0.392 88.1 52.6 -66.6 5.4 42.5 56.7 7.4 22 52 A G T 34 S+ 0 0 9 200,-0.2 -1,-0.3 201,-0.1 393,-0.1 0.589 125.8 18.0-106.5 -22.9 42.2 56.1 11.1 23 53 A T T <4 S- 0 0 44 -3,-2.6 -2,-0.2 2,-0.2 388,-0.2 0.531 87.4-131.1-122.0 -13.0 44.9 58.5 12.3 24 54 A N < + 0 0 4 -4,-2.7 2,-0.2 1,-0.3 -3,-0.1 0.665 57.0 147.0 57.1 15.5 45.5 60.9 9.4 25 55 A R - 0 0 105 -5,-0.5 -5,-2.2 230,-0.1 2,-0.3 -0.614 32.6-163.5 -68.3 144.3 49.2 60.1 9.9 26 56 A T E -B 19 0A 43 -2,-0.2 2,-0.5 -7,-0.2 -7,-0.2 -0.929 27.2-147.1-131.1 153.7 50.7 60.3 6.4 27 57 A V E +B 18 0A 12 -9,-1.9 -9,-1.5 -2,-0.3 2,-0.3 -0.999 30.0 177.1-112.7 129.8 53.7 59.3 4.5 28 59 A T E +B 17 0A 62 -2,-0.5 -11,-0.2 -11,-0.2 2,-0.2 -0.956 17.4 163.5-126.3 150.4 54.6 61.7 1.7 29 60 A Y E S-B 16 0A 37 -13,-2.1 -13,-2.5 -2,-0.3 121,-0.1 -0.650 85.3 -21.0-164.6 116.4 57.5 62.0 -0.9 30 61 A R S > S+ 0 0 98 -15,-0.2 3,-1.6 -2,-0.2 120,-0.3 0.899 83.9 170.5 42.7 50.0 57.2 64.2 -4.0 31 62 A P T 3 + 0 0 18 0, 0.0 120,-1.8 0, 0.0 121,-0.3 0.526 68.3 39.2 -71.3 -2.9 53.5 63.8 -3.2 32 63 A D T 3 S+ 0 0 64 118,-0.2 2,-0.2 119,-0.1 -2,-0.1 0.099 83.6 116.4-134.4 5.1 52.5 66.5 -5.8 33 64 A E < - 0 0 69 -3,-1.6 117,-0.6 -19,-0.1 2,-0.3 -0.592 68.1-117.1 -73.3 148.8 54.9 65.8 -8.7 34 65 A R E -E 149 0B 85 -2,-0.2 2,-0.3 115,-0.1 115,-0.2 -0.718 32.9-177.8-100.7 137.6 53.1 64.7 -11.8 35 66 A F E -E 148 0B 4 113,-2.9 113,-2.0 -2,-0.3 2,-0.2 -0.960 40.5-100.8-126.3 147.2 53.5 61.3 -13.3 36 67 A A E -E 147 0B 13 -2,-0.3 111,-0.2 111,-0.2 194,-0.2 -0.548 39.8-151.5 -52.9 128.4 52.0 59.7 -16.4 37 68 A F > - 0 0 2 109,-2.0 3,-1.2 -2,-0.2 -1,-0.1 0.721 20.6-179.7 -89.8 -18.8 49.3 57.6 -14.7 38 69 A A G > - 0 0 1 108,-0.5 3,-1.9 1,-0.2 4,-0.2 -0.148 65.4 -13.5 48.3-143.5 48.9 54.6 -17.1 39 70 A S G > S+ 0 0 9 1,-0.3 3,-3.4 165,-0.3 4,-0.4 0.667 113.9 89.0 -69.2 -11.9 46.3 51.9 -16.3 40 71 A T G X> S+ 0 0 1 -3,-1.2 3,-1.3 1,-0.3 4,-0.8 0.851 79.1 66.6 -50.2 -27.4 45.9 53.2 -12.7 41 72 A I H <> S+ 0 0 4 -3,-1.9 4,-3.5 1,-0.3 -1,-0.3 0.668 82.1 78.7 -67.9 -18.6 43.2 55.3 -14.3 42 73 A K H <> S+ 0 0 0 -3,-3.4 4,-1.7 2,-0.2 -1,-0.3 0.864 91.0 48.8 -57.5 -42.6 41.4 52.1 -15.0 43 74 A A H <> S+ 0 0 0 -3,-1.3 4,-2.9 -4,-0.4 -1,-0.2 0.926 113.3 46.6 -66.3 -45.2 40.2 51.9 -11.3 44 75 A L H X S+ 0 0 0 -4,-0.8 4,-2.8 1,-0.2 -2,-0.2 0.923 109.2 56.5 -63.6 -39.8 39.0 55.6 -11.4 45 76 A T H X S+ 0 0 0 -4,-3.5 4,-2.3 1,-0.2 -1,-0.2 0.862 110.1 43.5 -56.1 -40.7 37.4 54.8 -14.8 46 77 A V H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.837 108.9 58.9 -72.5 -37.2 35.4 52.0 -13.1 47 78 A G H X S+ 0 0 0 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.959 110.6 42.3 -48.7 -47.9 34.7 54.3 -10.2 48 79 A V H X S+ 0 0 0 -4,-2.8 4,-1.7 1,-0.2 3,-0.4 0.991 111.3 54.1 -68.9 -59.5 33.0 56.7 -12.7 49 80 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.808 109.4 48.9 -25.3 -55.0 31.2 53.9 -14.5 50 81 A L H < S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.876 102.9 61.4 -71.9 -36.3 29.7 52.7 -11.2 51 82 A Q H < S+ 0 0 60 -4,-2.2 -2,-0.2 -3,-0.4 -1,-0.2 0.928 117.9 29.3 -41.7 -52.9 28.6 56.3 -10.4 52 83 A Q H < S+ 0 0 81 -4,-1.7 2,-0.4 2,-0.0 -2,-0.2 0.742 111.3 67.6 -87.5 -29.5 26.4 56.2 -13.5 53 86 A K < - 0 0 36 -4,-2.3 5,-0.0 -5,-0.2 2,-0.0 -0.784 67.2-138.2-103.8 138.4 25.4 52.6 -14.1 54 87 A S > - 0 0 54 -2,-0.4 4,-0.9 1,-0.1 -2,-0.0 -0.260 34.0-104.9 -74.2 175.0 23.1 50.3 -12.0 55 88 A I T >4 S+ 0 0 58 2,-0.2 3,-0.9 1,-0.2 4,-0.4 0.944 124.6 47.3 -68.6 -47.0 24.1 46.7 -11.4 56 89 A E G >4 S+ 0 0 141 1,-0.3 3,-2.1 2,-0.2 -1,-0.2 0.902 105.8 61.6 -59.4 -41.9 21.5 45.3 -13.9 57 90 A D G >4 S+ 0 0 65 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.814 93.3 64.3 -43.2 -40.3 22.9 48.0 -16.2 58 91 A L G << S+ 0 0 0 -3,-0.9 29,-2.2 -4,-0.9 28,-0.5 0.709 88.8 69.4 -68.6 -15.5 26.2 46.1 -15.9 59 92 A N G < S+ 0 0 92 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.481 71.6 119.9 -73.4 -3.2 24.5 43.1 -17.6 60 93 A Q < - 0 0 89 -3,-1.6 26,-1.3 -4,-0.1 2,-0.7 -0.371 66.2-123.0 -70.5 140.6 24.3 44.9 -21.0 61 94 A R E -F 85 0C 135 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.753 22.0-163.2 -88.5 115.2 26.2 43.2 -23.9 62 95 A I E -F 84 0C 22 22,-2.9 22,-2.4 -2,-0.7 2,-0.3 -0.844 8.0-164.4 -92.0 127.9 28.8 45.4 -25.6 63 96 A T + 0 0 102 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.749 13.1 167.6-102.9 162.4 29.8 44.1 -29.0 64 97 A Y - 0 0 13 16,-0.5 2,-0.3 -2,-0.3 19,-0.1 -0.891 24.3-119.4-159.5 176.8 32.9 45.2 -30.8 65 98 A T > - 0 0 74 -2,-0.3 3,-1.8 16,-0.0 4,-0.4 -0.906 38.7 -94.9-129.8 161.2 35.1 44.2 -33.8 66 99 A R T 3 S+ 0 0 175 -2,-0.3 15,-0.0 1,-0.3 3,-0.0 0.548 126.9 58.0 -48.0 -8.3 38.7 43.1 -34.5 67 100 A D T 3 S+ 0 0 149 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.773 93.1 61.6 -92.7 -39.0 39.1 46.9 -35.2 68 101 A D S < S+ 0 0 59 -3,-1.8 2,-0.4 2,-0.0 -2,-0.2 0.448 91.2 100.1 -60.0 -2.9 37.9 48.1 -31.9 69 102 A L - 0 0 31 -4,-0.4 4,-0.0 1,-0.1 -5,-0.0 -0.754 53.5-171.9 -97.6 133.4 40.9 46.2 -30.5 70 103 A V - 0 0 53 -2,-0.4 3,-0.2 2,-0.1 -1,-0.1 0.484 44.4 -61.7 -95.5-127.4 44.3 47.8 -29.5 71 104 A N S S+ 0 0 109 1,-0.3 -2,-0.0 0, 0.0 -1,-0.0 0.107 118.1 26.1-120.0 17.9 47.7 46.5 -28.4 72 105 A Y + 0 0 130 0, 0.0 27,-2.0 0, 0.0 -1,-0.3 -0.257 62.6 145.7-179.7 80.7 47.1 44.6 -25.2 73 106 A N > + 0 0 8 -3,-0.2 4,-1.8 25,-0.2 5,-0.2 -0.654 12.8 171.9-126.2 77.6 43.6 43.0 -24.8 74 107 A P T 4 S+ 0 0 32 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.675 83.2 21.8 -62.6 -29.9 44.2 39.7 -22.9 75 108 A I T >4 S+ 0 0 45 2,-0.1 3,-1.4 14,-0.1 4,-0.1 0.783 120.4 55.5-100.4 -41.9 40.4 39.0 -22.4 76 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.0 2,-0.2 7,-0.1 0.688 97.9 63.1 -70.8 -22.3 38.7 41.1 -25.1 77 110 A E G 3< S+ 0 0 77 -4,-1.8 3,-0.3 1,-0.2 -1,-0.3 0.693 101.4 54.7 -70.9 -17.8 40.6 39.6 -28.0 78 111 A K G < S+ 0 0 134 -3,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.365 109.5 44.3 -99.0 -0.4 39.0 36.2 -27.1 79 112 A H X> + 0 0 68 -3,-1.0 4,-2.3 -4,-0.1 3,-0.8 0.052 69.6 118.9-134.7 25.1 35.3 37.4 -27.2 80 113 A V T 34 S+ 0 0 14 -3,-0.3 -16,-0.5 1,-0.2 -2,-0.1 0.792 80.9 47.9 -58.7 -34.1 35.2 39.5 -30.5 81 114 A D T 34 S+ 0 0 147 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.584 123.4 29.6 -93.1 -7.4 32.6 37.3 -32.0 82 115 A T T <4 S- 0 0 85 -3,-0.8 -2,-0.2 1,-0.1 -1,-0.1 0.499 96.8-137.2-123.6 -8.5 30.3 37.1 -28.9 83 116 A G < - 0 0 0 -4,-2.3 2,-0.3 -7,-0.1 -20,-0.2 0.044 15.8-112.1 69.8 173.6 30.8 40.5 -27.1 84 117 A M E -F 62 0C 3 -22,-2.4 -22,-2.9 -4,-0.1 2,-0.1 -0.969 21.7-110.9-138.5 148.0 31.1 40.9 -23.4 85 118 A T E > -F 61 0C 16 -2,-0.3 4,-1.7 -24,-0.3 -24,-0.2 -0.359 35.5-108.7 -69.0 164.2 28.8 42.5 -20.7 86 119 A L H > S+ 0 0 0 -26,-1.3 4,-2.7 -28,-0.5 -27,-0.2 0.874 121.9 57.0 -61.8 -33.2 30.0 45.7 -19.1 87 120 A K H > S+ 0 0 87 -29,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.899 106.4 48.7 -64.0 -38.5 30.5 43.7 -15.9 88 121 A E H > S+ 0 0 92 -30,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.813 111.8 48.9 -72.3 -29.6 32.8 41.4 -17.8 89 122 A L H X S+ 0 0 0 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.840 108.7 52.9 -80.7 -35.5 34.8 44.4 -19.2 90 123 A A H X S+ 0 0 0 -4,-2.7 4,-3.6 2,-0.2 5,-0.2 0.989 112.4 45.7 -55.6 -64.3 35.1 46.0 -15.8 91 124 A D H X>S+ 0 0 36 -4,-2.0 4,-3.3 2,-0.2 5,-0.7 0.937 115.6 44.8 -33.6 -68.8 36.6 42.8 -14.4 92 125 A A H X5S+ 0 0 1 -4,-2.1 6,-2.2 1,-0.2 4,-1.2 0.892 115.2 51.0 -50.2 -45.5 38.9 42.3 -17.4 93 126 A S H X5S+ 0 0 0 -4,-2.9 4,-1.1 4,-0.2 -2,-0.2 0.978 121.0 31.3 -51.4 -61.6 39.8 46.0 -17.1 94 127 A L H <5S+ 0 0 1 -4,-3.6 -2,-0.2 3,-0.2 -3,-0.2 0.921 125.6 38.5 -69.9 -52.0 40.6 45.9 -13.4 95 128 A R H <5S+ 0 0 39 -4,-3.3 87,-2.6 -5,-0.2 88,-0.4 0.814 133.5 22.2 -73.7 -32.7 42.0 42.3 -12.9 96 129 A Y H < - 0 0 0 -6,-2.2 4,-1.7 -7,-0.1 -1,-0.2 -0.518 13.0-159.5 -70.1 111.1 42.6 45.0 -20.4 99 132 A N H > S+ 0 0 9 -27,-2.0 4,-3.1 -2,-0.5 34,-0.3 0.890 88.3 48.3 -58.9 -50.9 43.0 48.0 -22.7 100 133 A T H > S+ 0 0 0 -28,-0.2 4,-2.3 1,-0.2 5,-0.3 0.941 109.0 55.6 -57.0 -45.0 40.0 47.4 -25.0 101 134 A A H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.906 109.6 46.9 -54.8 -41.0 37.9 46.9 -22.0 102 135 A Q H >X S+ 0 0 2 -4,-1.7 4,-4.5 1,-0.2 3,-0.7 0.986 110.4 52.3 -62.0 -57.6 39.1 50.3 -20.8 103 136 A N H 3X S+ 0 0 20 -4,-3.1 4,-0.8 1,-0.3 -2,-0.2 0.707 113.2 43.8 -49.8 -30.5 38.4 51.9 -24.2 104 137 A L H 3X S+ 0 0 6 -4,-2.3 4,-1.0 2,-0.2 -1,-0.3 0.730 118.8 43.2 -87.8 -30.4 34.8 50.5 -24.3 105 138 A I H XX S+ 0 0 0 -4,-1.8 4,-1.1 -3,-0.7 3,-1.0 0.941 112.1 51.6 -74.1 -56.4 34.2 51.5 -20.7 106 139 A L H >X>S+ 0 0 2 -4,-4.5 5,-2.3 1,-0.3 3,-0.8 0.877 111.5 51.9 -41.6 -40.0 35.8 54.9 -21.2 107 140 A K H ><5S+ 0 0 116 -4,-0.8 3,-0.5 -5,-0.4 -1,-0.3 0.834 102.0 57.6 -72.7 -32.7 33.4 55.1 -24.2 108 141 A Q H <<5S+ 0 0 54 -3,-1.0 -1,-0.2 -4,-1.0 -2,-0.2 0.600 108.0 48.4 -71.5 -13.3 30.3 54.2 -22.0 109 142 A I H <<5S- 0 0 9 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.537 128.8 -85.8-106.5 -8.7 31.0 57.3 -19.7 110 143 A G T <<5 - 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0 0 86 -2,-0.3 3,-1.7 4,-0.0 4,-0.8 -0.607 41.6 -78.3-115.5-179.7 19.6 70.1 41.2 322 99 B R T 34 S+ 0 0 188 1,-0.3 3,-0.5 -2,-0.2 14,-0.0 0.737 125.6 54.6 -41.7 -37.9 21.6 73.0 42.6 323 100 B D T 34 S+ 0 0 148 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.831 99.2 60.5 -72.9 -33.2 24.4 70.7 43.9 324 101 B D T <4 S+ 0 0 70 -3,-1.7 -1,-0.2 2,-0.0 -2,-0.2 0.709 87.0 94.2 -67.3 -24.4 24.9 69.1 40.4 325 102 B L < - 0 0 26 -4,-0.8 2,-0.1 -3,-0.5 4,-0.1 -0.236 58.9-170.5 -62.3 158.8 25.9 72.5 39.0 326 103 B V - 0 0 48 2,-0.0 3,-0.2 64,-0.0 -1,-0.1 -0.144 43.4 -42.2-128.5-130.2 29.6 73.3 38.9 327 104 B N S S+ 0 0 98 1,-0.3 2,-0.2 -2,-0.1 -2,-0.0 0.271 120.0 18.1 -99.1 9.7 31.8 76.4 38.2 328 105 B Y + 0 0 116 0, 0.0 27,-1.6 0, 0.0 28,-0.5 -0.569 61.6 165.0 176.1 100.3 30.2 78.1 35.2 329 106 B N > + 0 0 20 25,-0.2 4,-1.7 -3,-0.2 5,-0.1 -0.484 3.7 164.3-133.5 65.0 26.7 77.3 34.2 330 107 B P T 4 S+ 0 0 29 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.771 84.7 17.5 -63.0 -26.6 25.3 79.9 31.7 331 108 B I T >4 S+ 0 0 35 2,-0.1 3,-1.9 3,-0.1 4,-0.5 0.819 119.9 57.2-109.9 -45.3 22.3 77.7 30.6 332 109 B T G >4 S+ 0 0 0 1,-0.3 3,-0.7 2,-0.2 7,-0.2 0.730 97.3 67.6 -62.4 -23.7 21.8 75.0 33.2 333 110 B E G 3< S+ 0 0 102 -4,-1.7 -1,-0.3 1,-0.2 3,-0.3 0.555 97.8 52.7 -72.5 -10.7 21.4 77.7 35.9 334 111 B K G < S+ 0 0 139 -3,-1.9 -1,-0.2 1,-0.2 4,-0.2 0.636 109.6 49.0 -95.3 -17.1 18.1 78.8 34.2 335 112 B H <> + 0 0 64 -3,-0.7 4,-1.2 -4,-0.5 -1,-0.2 -0.381 61.1 126.8-131.4 50.7 16.6 75.4 34.3 336 113 B V T 4 S+ 0 0 34 -3,-0.3 -16,-0.4 2,-0.2 3,-0.3 0.984 95.4 17.0 -58.8 -82.4 16.9 73.7 37.7 337 114 B D T 4 S+ 0 0 145 1,-0.2 -2,-0.1 -18,-0.1 -1,-0.1 0.894 124.8 63.8 -58.9 -45.1 13.2 72.8 38.3 338 115 B T T 4 S- 0 0 74 -4,-0.2 -1,-0.2 -19,-0.0 -2,-0.2 0.887 94.5-153.1 -42.4 -53.1 12.6 73.3 34.5 339 116 B G < - 0 0 5 -4,-1.2 2,-0.4 -3,-0.3 -20,-0.2 0.237 2.9-125.0 78.5 148.3 14.8 70.4 33.5 340 117 B M - 0 0 7 -22,-1.2 -22,-0.5 -4,-0.1 2,-0.1 -0.984 14.6-130.2-128.6 141.0 16.6 70.2 30.2 341 118 B T >> - 0 0 12 -2,-0.4 4,-2.0 -24,-0.1 3,-0.8 -0.470 36.1 -98.3 -84.7 161.0 16.6 67.4 27.6 342 119 B L H >> S+ 0 0 0 -26,-0.8 4,-3.3 1,-0.3 3,-0.8 0.913 123.6 55.7 -40.6 -60.7 19.6 65.9 26.1 343 120 B K H 3> S+ 0 0 93 -29,-2.4 4,-1.9 1,-0.3 -1,-0.3 0.846 109.2 46.2 -35.9 -50.5 19.2 68.1 22.9 344 121 B E H <> S+ 0 0 85 -3,-0.8 4,-1.5 2,-0.2 -1,-0.3 0.843 113.8 47.0 -76.2 -32.4 19.2 71.2 25.0 345 122 B L H - 0 0 0 -6,-1.7 4,-1.6 1,-0.2 -1,-0.2 -0.515 16.2-158.2 -67.0 117.4 28.4 74.9 29.7 355 132 B N H > S+ 0 0 11 -27,-1.6 4,-1.7 -2,-0.4 34,-0.4 0.857 88.3 50.2 -65.5 -34.0 30.4 72.9 32.2 356 133 B T H > S+ 0 0 0 -28,-0.5 4,-3.1 2,-0.2 5,-0.2 0.819 105.6 53.7 -77.6 -34.6 27.4 71.3 33.8 357 134 B A H > S+ 0 0 0 2,-0.2 4,-4.2 1,-0.2 5,-0.3 0.972 108.6 51.8 -61.1 -52.5 25.8 70.1 30.5 358 135 B Q H X S+ 0 0 3 -4,-1.6 4,-2.8 1,-0.2 -2,-0.2 0.894 113.3 45.3 -46.2 -49.8 29.1 68.4 29.7 359 136 B N H X S+ 0 0 15 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.944 115.7 44.0 -61.8 -52.2 29.0 66.7 33.1 360 137 B L H X S+ 0 0 13 -4,-3.1 4,-1.7 1,-0.2 -2,-0.2 0.934 116.6 47.7 -64.3 -44.6 25.3 65.7 32.9 361 138 B I H X S+ 0 0 0 -4,-4.2 4,-1.9 1,-0.2 -1,-0.2 0.925 106.9 57.7 -56.3 -48.5 25.8 64.5 29.4 362 139 B L H X>S+ 0 0 2 -4,-2.8 5,-2.9 -5,-0.3 4,-0.5 0.828 103.4 53.2 -53.5 -40.7 28.9 62.6 30.3 363 140 B K H ><5S+ 0 0 116 -4,-1.9 3,-1.2 3,-0.2 -1,-0.2 0.931 104.6 55.9 -58.7 -46.8 26.9 60.6 32.9 364 141 B Q H 3<5S+ 0 0 53 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.948 109.8 44.3 -45.9 -55.1 24.5 59.6 30.2 365 142 B I H 3<5S- 0 0 9 -4,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.512 127.3-102.4 -76.2 -5.6 27.3 58.2 28.1 366 143 B G T <<5 - 0 0 48 -3,-1.2 4,-0.4 -4,-0.5 -3,-0.2 0.651 61.9 -65.6 99.2 20.4 28.7 56.5 31.2 367 144 B G S > S+ 0 0 6 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.712 128.2 59.9 -72.5 -21.0 35.1 59.4 31.0 369 146 B E H > S+ 0 0 97 -3,-0.2 4,-3.8 2,-0.2 5,-0.2 0.923 107.0 44.9 -68.4 -50.2 36.1 55.7 30.7 370 147 B S H > S+ 0 0 37 -4,-0.4 4,-3.1 2,-0.2 5,-0.3 0.969 113.1 50.9 -54.1 -57.9 33.3 54.9 28.3 371 148 B L H X S+ 0 0 2 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.903 113.4 47.5 -43.9 -48.9 34.0 58.0 26.4 372 149 B K H X S+ 0 0 53 -4,-2.1 4,-3.1 1,-0.2 -2,-0.2 0.968 112.1 46.9 -59.5 -55.9 37.6 56.8 26.3 373 150 B K H X S+ 0 0 136 -4,-3.8 4,-1.3 1,-0.2 -2,-0.2 0.801 114.5 49.0 -59.4 -29.7 36.7 53.3 25.2 374 151 B E H X S+ 0 0 59 -4,-3.1 4,-1.5 2,-0.2 -1,-0.2 0.877 111.4 48.1 -74.2 -39.5 34.3 54.7 22.5 375 152 B L H X>S+ 0 0 0 -4,-2.5 5,-2.5 -5,-0.3 4,-0.9 0.846 108.7 56.2 -67.0 -35.3 37.1 57.0 21.3 376 153 B R H <5S+ 0 0 65 -4,-3.1 -2,-0.2 -5,-0.2 -1,-0.2 0.888 105.3 53.5 -57.5 -39.6 39.2 53.9 21.4 377 154 B K H <5S+ 0 0 164 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.812 104.9 48.4 -70.8 -41.6 36.7 52.2 19.0 378 155 B I H <5S- 0 0 21 -4,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.690 130.5 -87.9 -73.5 -20.9 36.5 54.8 16.2 379 156 B G T <5S+ 0 0 14 -4,-0.9 2,-0.9 1,-0.2 -3,-0.2 0.583 83.8 132.3 125.1 13.5 40.3 54.9 16.1 380 157 B D < + 0 0 7 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.1 -0.853 14.4 163.8 -95.1 102.6 41.5 57.5 18.6 381 158 B E S S+ 0 0 115 -2,-0.9 -1,-0.1 1,-0.1 -5,-0.1 0.405 72.2 56.7 -90.3 -0.6 44.2 55.9 20.6 382 159 B V S S+ 0 0 37 -7,-0.1 21,-0.2 -3,-0.1 2,-0.1 0.892 73.0 91.5-100.9 -48.5 45.3 59.3 21.8 383 160 B T - 0 0 0 1,-0.1 21,-0.2 -8,-0.1 -8,-0.1 -0.308 55.8-164.2 -63.6 125.6 42.5 61.3 23.6 384 161 B N - 0 0 16 19,-2.8 18,-2.8 16,-0.2 19,-0.2 -0.429 9.2-179.4-116.6 65.7 42.7 60.6 27.3 385 162 B P + 0 0 3 0, 0.0 -13,-0.2 0, 0.0 3,-0.1 -0.390 18.9 146.7 -73.7 131.7 39.5 61.6 29.1 386 163 B E + 0 0 78 1,-0.2 2,-0.3 -2,-0.2 -17,-0.1 0.568 54.1 40.4-128.7 -27.5 39.6 60.9 32.9 387 164 B R - 0 0 51 -19,-0.1 -1,-0.2 -20,-0.1 2,-0.1 -0.842 66.6-115.4-135.3 159.6 37.6 63.6 34.7 388 165 B F > - 0 0 53 -2,-0.3 4,-2.6 1,-0.1 -2,-0.1 -0.255 59.7 -46.7 -81.5 178.0 34.5 65.8 34.7 389 166 B E T 4 S+ 0 0 0 -34,-0.4 -1,-0.1 1,-0.2 -30,-0.0 -0.678 114.6 12.4 -86.6 145.3 34.5 69.6 34.5 390 167 B P T >4 S+ 0 0 37 0, 0.0 3,-2.4 0, 0.0 4,-0.3 -0.998 123.5 56.1 -89.3 -15.7 36.1 71.9 35.9 391 168 B E G >4 S+ 0 0 84 1,-0.3 3,-3.2 2,-0.2 -2,-0.2 0.847 91.5 74.5 -48.6 -41.7 38.7 69.5 37.4 392 169 B L G 3< S+ 0 0 2 -4,-2.6 -1,-0.3 1,-0.3 -98,-0.3 0.674 87.9 61.7 -46.2 -20.4 39.6 68.1 33.9 393 170 B N G < S+ 0 0 25 -3,-2.4 2,-2.5 1,-0.1 69,-0.8 0.723 75.7 102.8 -81.8 -19.5 41.5 71.5 33.2 394 171 B E < + 0 0 121 -3,-3.2 2,-0.5 -4,-0.3 -1,-0.1 -0.361 52.3 146.8 -56.6 70.8 43.8 70.5 36.2 395 172 B V - 0 0 12 -2,-2.5 -103,-0.1 -103,-0.0 3,-0.1 -0.959 32.8-162.2-125.4 122.2 46.7 69.4 33.9 396 173 B N > - 0 0 70 -2,-0.5 3,-1.6 1,-0.1 2,-0.1 -0.583 42.6 -79.1 -95.2 164.5 50.4 69.8 34.7 397 174 B P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.351 114.2 16.4 -76.0 136.6 53.0 69.5 32.0 398 175 B G T 3 S+ 0 0 82 1,-0.4 2,-0.2 -108,-0.1 -107,-0.0 0.221 94.0 118.7 90.8 -15.0 53.9 66.0 30.8 399 176 B E < - 0 0 64 -3,-1.6 -1,-0.4 1,-0.1 -4,-0.0 -0.523 52.0-156.0 -74.2 150.3 50.8 64.4 32.4 400 177 B T > + 0 0 65 -2,-0.2 3,-1.3 -3,-0.1 -16,-0.2 0.602 51.7 121.5-104.6 -15.1 48.6 62.7 29.9 401 178 B Q T 3 S- 0 0 45 1,-0.3 3,-0.1 -16,-0.1 -2,-0.1 -0.235 90.8 -1.6 -53.4 126.5 45.3 62.8 31.9 402 179 B D T 3 S+ 0 0 1 -18,-2.8 -109,-0.9 1,-0.2 -108,-0.5 0.910 107.1 122.2 56.8 46.7 42.8 64.7 29.8 403 180 B T E < +L 292 0F 3 -3,-1.3 -19,-2.8 -111,-0.3 2,-0.3 -0.908 29.3 167.0-131.1 162.8 45.1 65.5 26.9 404 181 B S E -L 291 0F 0 -113,-1.9 -113,-2.2 -2,-0.3 2,-0.2 -0.851 30.9-110.6-154.8-176.5 45.0 64.8 23.2 405 182 B T > - 0 0 4 -2,-0.3 4,-1.9 -115,-0.2 -117,-0.2 -0.647 29.6-106.2-119.1 178.1 47.0 66.1 20.3 406 183 B A H > S+ 0 0 1 -119,-0.4 4,-2.3 -117,-0.4 5,-0.3 0.970 121.9 48.6 -71.6 -49.1 46.0 68.3 17.3 407 184 B R H >> S+ 0 0 25 -120,-2.7 4,-2.1 1,-0.2 3,-0.5 0.975 111.2 48.5 -46.8 -66.4 46.0 65.2 15.1 408 185 B A H 3> S+ 0 0 10 -121,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.864 113.8 47.2 -42.3 -47.1 43.9 63.1 17.4 409 186 B L H 3X S+ 0 0 0 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.798 111.0 46.7 -80.9 -30.7 41.2 65.8 17.9 410 187 B A H S+ 0 0 12 -4,-3.8 4,-3.1 2,-0.2 5,-0.9 0.904 108.0 54.2 -56.1 -42.9 36.1 64.6 11.3 415 192 B A H X5S+ 0 0 7 -4,-2.4 4,-1.0 3,-0.2 6,-0.9 0.935 116.9 37.6 -65.3 -43.8 34.9 61.0 12.1 416 193 B F H <5S+ 0 0 1 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.968 125.6 36.7 -66.9 -54.8 31.8 62.3 13.8 417 194 B A H <5S+ 0 0 2 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.812 135.6 11.5 -69.3 -32.0 31.1 65.3 11.6 418 195 B L H <5S+ 0 0 41 -4,-3.1 -3,-0.2 -5,-0.3 -1,-0.1 0.479 109.0 69.9-135.6 -9.2 32.0 63.9 8.1 419 196 B E S ><> - 0 0 54 0, 0.0 4,-1.3 0, 0.0 3,-1.2 -0.616 43.3-100.5 -76.4 127.2 23.7 59.0 10.3 424 201 B S H 3> S+ 0 0 70 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.563 119.2 50.4 6.9 -72.6 22.9 62.1 8.3 425 202 B E H >> S+ 0 0 107 2,-0.2 4,-1.8 1,-0.2 3,-0.6 0.961 112.4 43.8 -49.5 -61.9 20.4 63.4 10.8 426 203 B K H <> S+ 0 0 26 -3,-1.2 4,-1.7 1,-0.3 -1,-0.2 0.871 115.2 51.0 -59.0 -39.5 22.5 63.1 13.9 427 204 B R H 3X S+ 0 0 57 -4,-1.3 4,-2.3 2,-0.2 -1,-0.3 0.811 103.5 55.6 -67.0 -36.6 25.5 64.6 12.1 428 205 B E H < S+ 0 0 3 -4,-3.1 3,-1.5 1,-0.2 -2,-0.2 0.984 120.5 41.6 -45.7 -59.4 25.2 73.2 17.1 434 211 B M H >< S+ 0 0 1 -4,-2.7 22,-1.9 1,-0.3 3,-1.3 0.785 106.4 61.5 -63.8 -34.5 28.9 73.8 16.3 435 212 B K H 3< S+ 0 0 52 -4,-2.4 19,-0.3 -5,-0.3 -1,-0.3 0.776 111.5 42.7 -60.1 -24.4 28.2 76.1 13.3 436 213 B R T << S+ 0 0 114 -3,-1.5 -1,-0.3 -4,-1.2 -2,-0.2 -0.030 78.9 147.5-117.9 24.1 26.4 78.4 15.8 437 214 B N < - 0 0 9 -3,-1.3 -86,-0.2 19,-0.2 -85,-0.1 -0.253 35.8-155.5 -59.9 149.0 28.8 78.3 18.8 438 215 B T S S+ 0 0 65 -87,-2.3 3,-0.4 -88,-0.2 -86,-0.1 0.589 79.0 66.2-100.7 -12.0 28.9 81.6 20.7 439 216 B T S S+ 0 0 38 -88,-0.4 3,-0.2 1,-0.2 -1,-0.1 0.454 87.8 57.3 -97.7 -8.6 32.4 81.3 22.2 440 217 B G > > + 0 0 0 1,-0.2 3,-2.0 16,-0.1 5,-0.6 0.149 54.2 124.8-119.0 22.8 35.0 81.4 19.4 441 218 B D T 3 5S+ 0 0 113 -3,-0.4 -1,-0.2 1,-0.3 -2,-0.1 0.649 87.5 40.1 -59.8 -16.4 34.4 84.7 17.6 442 219 B A T 3 5S+ 0 0 41 -3,-0.2 59,-0.6 3,-0.1 -1,-0.3 0.378 112.5 62.1-108.3 -2.5 38.0 85.5 18.1 443 220 B L T X 5S- 0 0 0 -3,-2.0 3,-1.7 57,-0.1 4,-0.4 0.358 119.6 -18.2 -92.9-131.8 39.5 82.0 17.4 444 221 B I G > 5S+ 0 0 0 1,-0.3 3,-2.6 2,-0.2 4,-0.5 0.856 131.9 61.0 -38.7 -52.7 39.3 80.1 14.1 445 222 B R G 3 - 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