==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-DEC-12 4IBX . COMPND 2 MOLECULE: BETA-LACTAMASE TEM; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR E.DELLUS-GUR,A.TOTH-PETROCZY,M.ELIAS,D.S.TAWFIK . 1315 5 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52733.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 926 70.4 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 . 194 14.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 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 . 36 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 144 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 443 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 29 2.2 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 1 0 0 0 1 0 9 6 5 6 8 1 1 3 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 . 1 10 1 4 0 0 5 7 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 . 9 1 0 5 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 H >> 0 0 84 0, 0.0 4,-1.6 0, 0.0 3,-1.2 0.000 360.0 360.0 360.0 131.3 22.3 -40.7 -16.3 2 27 A P H 3> + 0 0 85 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.765 360.0 59.8 -48.6 -32.2 20.6 -40.0 -12.9 3 28 A E H 3> S+ 0 0 95 2,-0.2 4,-1.2 1,-0.2 5,-0.1 0.861 103.6 47.9 -69.9 -38.7 17.6 -38.5 -14.7 4 29 A T H <> S+ 0 0 0 -3,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.875 110.0 53.0 -70.2 -37.0 16.8 -41.7 -16.5 5 30 A L H X S+ 0 0 35 -4,-1.6 4,-2.5 1,-0.2 5,-0.2 0.897 107.1 52.6 -62.7 -39.9 17.1 -43.7 -13.3 6 31 A V H X S+ 0 0 94 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.836 109.6 49.9 -62.3 -33.1 14.6 -41.3 -11.7 7 32 A K H X S+ 0 0 32 -4,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.741 109.1 50.9 -80.1 -25.2 12.3 -42.0 -14.6 8 33 A V H X S+ 0 0 0 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.924 111.0 47.3 -73.6 -48.3 12.6 -45.7 -14.1 9 34 A K H X S+ 0 0 52 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.855 113.6 50.0 -59.8 -35.1 11.9 -45.5 -10.4 10 35 A D H X S+ 0 0 73 -4,-1.4 4,-2.3 -5,-0.2 -1,-0.2 0.883 105.1 56.9 -70.2 -38.9 8.9 -43.3 -11.4 11 36 A A H X S+ 0 0 0 -4,-1.6 4,-2.5 1,-0.2 5,-0.3 0.874 105.9 52.0 -57.8 -38.0 7.8 -45.8 -14.0 12 37 A E H X S+ 0 0 1 -4,-1.9 4,-3.3 2,-0.2 -1,-0.2 0.941 110.5 44.8 -66.5 -49.8 7.6 -48.5 -11.2 13 38 A D H < S+ 0 0 37 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.863 115.3 50.8 -61.4 -37.0 5.4 -46.4 -8.8 14 39 A Q H < S+ 0 0 127 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.933 122.6 28.5 -65.3 -48.9 3.2 -45.4 -11.8 15 40 A L H < S- 0 0 17 -4,-2.5 227,-0.8 -5,-0.2 228,-0.7 0.786 101.7-138.4 -84.1 -30.3 2.7 -49.0 -13.0 16 41 A G < + 0 0 30 -4,-3.3 2,-0.3 -5,-0.3 225,-0.1 -0.019 65.2 58.9 78.9 163.0 3.1 -50.9 -9.8 17 42 A G S S- 0 0 8 223,-0.2 2,-0.4 224,-0.1 223,-0.2 -0.645 99.5 -37.3 86.1-140.8 5.0 -54.1 -9.5 18 43 A R E -A 239 0A 42 221,-2.1 221,-1.5 -2,-0.3 2,-0.4 -0.971 43.5-165.4-128.7 141.3 8.6 -54.3 -10.5 19 44 A V E -A 238 0A 1 -2,-0.4 2,-0.4 219,-0.2 219,-0.2 -0.993 7.5-161.3-124.8 130.7 10.7 -52.6 -13.2 20 45 A G E +A 237 0A 0 217,-3.0 217,-2.2 -2,-0.4 2,-0.3 -0.925 14.0 175.8-113.3 135.7 14.2 -53.8 -14.2 21 46 A Y E +AB 236 35A 0 14,-2.6 14,-2.6 -2,-0.4 2,-0.3 -0.991 10.8 165.8-142.1 143.2 16.7 -51.6 -16.1 22 47 A I E -AB 235 34A 0 213,-1.3 213,-2.2 -2,-0.3 2,-0.5 -0.949 14.0-163.1-156.2 139.5 20.3 -51.7 -17.4 23 48 A E E -AB 234 33A 4 10,-2.2 9,-3.4 -2,-0.3 10,-1.0 -0.990 17.6-173.3-125.2 123.8 22.3 -49.6 -19.9 24 49 A L E -AB 233 31A 1 209,-2.8 209,-3.2 -2,-0.5 2,-0.3 -0.937 27.7-119.4-125.3 137.8 25.5 -51.1 -21.2 25 50 A D E > -A 232 0A 50 5,-2.4 4,-1.2 -2,-0.4 207,-0.3 -0.589 22.5-144.4 -70.4 132.2 28.3 -49.7 -23.3 26 51 A L T 4 S+ 0 0 21 205,-3.0 206,-0.2 -2,-0.3 -1,-0.1 0.923 94.3 35.3 -67.2 -44.7 28.5 -51.9 -26.5 27 52 A A T 4 S+ 0 0 82 204,-0.5 -1,-0.1 1,-0.1 205,-0.1 0.971 129.7 30.0 -73.4 -56.4 32.3 -51.7 -26.8 28 53 A S T 4 S- 0 0 70 2,-0.1 -2,-0.2 1,-0.1 -1,-0.1 0.902 89.2-137.4 -73.3 -43.7 33.4 -51.7 -23.2 29 54 A G < + 0 0 21 -4,-1.2 -3,-0.1 1,-0.3 2,-0.1 0.438 49.4 155.1 92.5 3.7 30.6 -53.7 -21.6 30 55 A K - 0 0 142 1,-0.1 -5,-2.4 -6,-0.1 2,-0.6 -0.384 49.1-118.2 -67.9 137.3 30.6 -51.2 -18.8 31 56 A I E +B 24 0A 78 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.681 32.1 178.6 -78.1 116.6 27.3 -50.7 -16.8 32 57 A L E - 0 0 60 -9,-3.4 2,-0.3 -2,-0.6 -1,-0.2 0.906 66.7 -8.1 -87.3 -47.7 26.2 -47.1 -17.3 33 58 A E E +B 23 0A 40 -10,-1.0 -10,-2.2 -29,-0.0 -1,-0.3 -0.943 68.7 177.8-142.2 165.3 23.0 -47.2 -15.3 34 59 A S E -B 22 0A 43 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.3 -0.987 17.1-172.8-167.1 157.0 20.9 -50.0 -13.6 35 60 A F E S-B 21 0A 25 -14,-2.6 -14,-2.6 -2,-0.3 -2,-0.0 -0.829 84.7 -8.7-159.9 116.1 17.9 -50.9 -11.5 36 61 A R S > S+ 0 0 14 -2,-0.3 3,-1.0 -16,-0.2 123,-0.1 0.929 80.8 165.8 57.6 47.4 17.1 -54.3 -10.1 37 62 A P T 3 + 0 0 37 0, 0.0 122,-2.1 0, 0.0 123,-0.5 0.756 69.3 38.2 -67.2 -29.8 20.0 -55.6 -12.3 38 63 A E T 3 S+ 0 0 149 120,-0.1 2,-0.2 119,-0.1 -2,-0.1 0.200 93.0 106.6-111.2 13.5 20.3 -59.0 -10.6 39 64 A E S < S- 0 0 50 -3,-1.0 2,-0.4 1,-0.0 120,-0.1 -0.652 73.3-107.8 -92.6 152.4 16.6 -59.7 -10.0 40 65 A R + 0 0 53 -2,-0.2 117,-0.2 117,-0.2 110,-0.1 -0.631 36.2 175.3 -86.7 132.5 14.7 -62.3 -12.1 41 66 A F E -E 156 0B 1 115,-3.7 115,-2.7 -2,-0.4 2,-0.1 -0.993 41.8 -99.3-129.0 140.2 12.2 -61.3 -14.7 42 67 A P E -E 155 0B 14 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.403 31.4-146.2 -55.2 125.4 10.3 -63.6 -17.1 43 68 A M > + 0 0 0 111,-2.5 3,-0.9 93,-0.2 112,-0.1 0.944 28.9 175.4 -60.4 -53.3 12.1 -63.3 -20.4 44 69 A M G > - 0 0 0 110,-0.5 3,-2.4 100,-0.4 4,-0.2 -0.360 65.0 -18.5 70.0-157.4 9.1 -63.7 -22.7 45 70 A S G > S+ 0 0 10 1,-0.3 3,-1.9 167,-0.3 4,-0.3 0.618 121.0 83.5 -59.6 -13.4 9.6 -63.4 -26.4 46 71 A T G X S+ 0 0 0 -3,-0.9 3,-1.2 1,-0.3 4,-0.5 0.764 77.8 70.8 -59.2 -23.2 13.0 -61.6 -25.8 47 72 A F G X> S+ 0 0 0 -3,-2.4 4,-2.1 1,-0.3 3,-0.9 0.710 77.8 78.3 -67.2 -20.2 14.4 -65.1 -25.5 48 73 A K H <> S+ 0 0 0 -3,-1.9 4,-2.3 1,-0.3 -1,-0.3 0.785 87.4 57.0 -63.1 -27.8 13.9 -65.7 -29.2 49 74 A V H <> S+ 0 0 0 -3,-1.2 4,-0.8 -4,-0.3 -1,-0.3 0.803 108.5 47.8 -70.4 -29.1 17.1 -63.6 -29.9 50 75 A L H <> S+ 0 0 2 -3,-0.9 4,-2.3 -4,-0.5 -2,-0.2 0.855 109.5 53.3 -77.1 -37.1 18.9 -66.1 -27.7 51 76 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.965 110.3 44.5 -60.3 -55.3 17.4 -69.0 -29.5 52 77 A a H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.770 109.6 59.2 -64.2 -24.9 18.4 -67.9 -33.0 53 78 A G H X S+ 0 0 0 -4,-0.8 4,-1.7 2,-0.2 -1,-0.2 0.952 107.4 44.9 -62.4 -50.6 21.8 -67.1 -31.4 54 79 A A H X S+ 0 0 4 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.899 114.8 50.0 -58.5 -42.5 22.0 -70.8 -30.4 55 80 A V H >X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 3,-1.4 0.967 108.4 48.9 -62.6 -57.0 20.9 -71.8 -33.9 56 81 A L H 3X S+ 0 0 2 -4,-2.8 4,-3.0 1,-0.3 -1,-0.2 0.837 105.2 63.2 -50.0 -34.7 23.3 -69.6 -35.9 57 82 A S H 3X S+ 0 0 31 -4,-1.7 4,-1.0 1,-0.2 -1,-0.3 0.844 103.9 45.3 -61.5 -36.1 26.0 -71.1 -33.6 58 83 A R H <<>S+ 0 0 59 -3,-1.4 5,-3.4 -4,-1.0 6,-1.2 0.811 109.6 54.9 -79.0 -33.4 25.3 -74.6 -35.0 59 84 A V H ><5S+ 0 0 36 -4,-1.8 3,-2.7 4,-0.3 -2,-0.2 0.966 106.1 52.5 -58.0 -52.6 25.3 -73.2 -38.5 60 85 A D H 3<5S+ 0 0 55 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.832 109.0 50.1 -51.2 -35.6 28.7 -71.8 -37.8 61 86 A A T 3<5S- 0 0 66 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.396 118.7-114.2 -86.3 3.0 29.8 -75.2 -36.7 62 87 A G T < 5S+ 0 0 54 -3,-2.7 -3,-0.2 2,-0.2 -2,-0.1 0.702 91.6 108.8 72.1 20.2 28.4 -76.7 -39.9 63 88 A Q S - 0 0 82 -2,-0.3 3,-2.2 1,-0.1 29,-0.5 -0.965 10.8-150.3-137.8 117.0 21.8 -75.0 -42.4 66 91 A L T 3 S+ 0 0 46 -2,-0.4 29,-3.1 1,-0.3 30,-0.4 0.728 101.8 52.3 -58.2 -23.2 19.8 -71.8 -42.6 67 92 A G T 3 S+ 0 0 25 27,-0.2 -1,-0.3 26,-0.2 2,-0.1 0.466 79.2 125.7 -91.9 -4.1 18.3 -73.0 -45.9 68 93 A R < - 0 0 75 -3,-2.2 26,-1.4 1,-0.1 2,-0.7 -0.339 61.6-126.7 -61.4 132.1 17.2 -76.4 -44.4 69 94 A R E -F 93 0C 76 534,-2.7 2,-0.4 24,-0.2 24,-0.2 -0.723 24.4-167.4 -91.8 114.5 13.5 -77.0 -45.0 70 95 A I E -F 92 0C 18 22,-3.4 22,-2.1 -2,-0.7 2,-0.3 -0.795 3.9-157.9 -98.7 139.3 11.4 -77.8 -42.0 71 96 A H + 0 0 22 -2,-0.4 2,-0.3 20,-0.2 597,-0.1 -0.887 13.2 174.9-117.2 151.0 7.8 -79.1 -42.2 72 97 A Y - 0 0 6 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.937 21.7-123.3-148.0 167.9 5.0 -79.0 -39.7 73 98 A S >> - 0 0 0 -2,-0.3 3,-1.7 595,-0.1 4,-0.7 -0.595 38.2 -98.6-110.3 173.3 1.3 -79.8 -39.1 74 99 A Q T 34 S+ 0 0 90 1,-0.3 593,-0.1 592,-0.2 -1,-0.0 0.612 119.6 64.5 -69.1 -10.7 -1.6 -77.7 -38.0 75 100 A N T 34 S+ 0 0 92 1,-0.2 -1,-0.3 591,-0.1 591,-0.0 0.638 93.1 60.9 -86.4 -14.4 -1.2 -79.0 -34.5 76 101 A D T <4 S+ 0 0 57 -3,-1.7 2,-0.4 2,-0.1 -2,-0.2 0.798 81.6 97.9 -77.8 -31.0 2.2 -77.3 -34.2 77 102 A L < + 0 0 45 -4,-0.7 2,-0.1 7,-0.1 3,-0.1 -0.451 53.9 176.4 -64.5 114.1 0.6 -73.9 -34.7 78 103 A V - 0 0 47 -2,-0.4 30,-0.2 1,-0.2 29,-0.1 -0.377 45.9 -45.3-104.5-171.6 0.1 -72.3 -31.3 79 104 A E S S+ 0 0 134 -2,-0.1 28,-0.2 28,-0.1 -1,-0.2 -0.310 117.4 17.7 -65.4 140.3 -1.2 -68.8 -30.5 80 105 A Y + 0 0 117 27,-0.1 27,-2.0 1,-0.1 28,-0.6 0.959 65.5 148.5 62.7 97.1 0.2 -66.0 -32.6 81 106 A S > + 0 0 4 25,-0.2 4,-2.2 26,-0.2 5,-0.2 -0.322 7.2 165.6-151.7 59.1 1.9 -67.2 -35.8 82 107 A P T 4 S+ 0 0 30 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.887 82.9 26.7 -43.6 -54.3 1.5 -64.6 -38.5 83 108 A V T >> S+ 0 0 33 1,-0.2 3,-2.7 2,-0.2 4,-0.8 0.972 119.5 50.7 -78.4 -58.5 4.1 -66.2 -40.8 84 109 A T T 34 S+ 0 0 0 1,-0.3 3,-0.2 2,-0.2 -1,-0.2 0.746 101.9 63.8 -57.1 -25.8 4.2 -69.9 -39.9 85 110 A E T 3< S+ 0 0 97 -4,-2.2 3,-0.3 1,-0.2 -1,-0.3 0.644 102.3 52.3 -73.1 -13.0 0.4 -70.1 -40.3 86 111 A K T <4 S+ 0 0 141 -3,-2.7 3,-0.3 -5,-0.2 2,-0.2 0.759 104.8 53.6 -89.0 -29.3 0.9 -69.2 -44.0 87 112 A H X + 0 0 60 -4,-0.8 4,-1.8 -3,-0.2 -15,-0.2 -0.303 61.5 125.7-110.3 48.9 3.5 -71.8 -44.8 88 113 A L T 4 S+ 0 0 51 -3,-0.3 -16,-0.4 -2,-0.2 -1,-0.2 0.848 88.7 29.7 -70.7 -36.8 1.8 -75.1 -43.7 89 114 A T T 4 S+ 0 0 58 -3,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.810 123.1 50.3 -92.0 -37.2 2.2 -76.7 -47.1 90 115 A D T 4 S- 0 0 95 -4,-0.2 -2,-0.2 1,-0.1 2,-0.1 0.943 92.4-151.4 -57.5 -52.5 5.4 -74.8 -48.1 91 116 A G < - 0 0 1 -4,-1.8 2,-0.3 -7,-0.1 -20,-0.2 -0.327 15.8-111.5 84.6 174.8 7.3 -75.5 -45.0 92 117 A M E -F 70 0C 4 -22,-2.1 -22,-3.4 -2,-0.1 2,-0.2 -0.971 16.6-115.0-140.9 157.5 9.9 -72.9 -43.9 93 118 A T E > -F 69 0C 15 -2,-0.3 4,-2.8 -24,-0.2 5,-0.2 -0.546 32.0-110.8 -87.5 157.7 13.7 -72.7 -43.7 94 119 A V H > S+ 0 0 0 -26,-1.4 4,-2.3 -29,-0.5 -27,-0.2 0.892 121.5 51.5 -51.2 -41.1 15.6 -72.3 -40.5 95 120 A G H > S+ 0 0 11 -29,-3.1 4,-2.7 2,-0.2 3,-0.2 0.978 110.6 44.2 -59.9 -59.3 16.5 -68.8 -41.7 96 121 A E H > S+ 0 0 90 -30,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.834 112.8 54.9 -56.7 -33.7 12.9 -67.8 -42.5 97 122 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.902 109.5 45.6 -66.7 -42.3 11.9 -69.3 -39.2 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 5,-0.3 0.870 111.4 53.6 -66.1 -36.5 14.4 -67.2 -37.4 99 124 A S H X S+ 0 0 44 -4,-2.7 4,-1.9 1,-0.2 5,-0.3 0.884 110.9 46.4 -64.5 -38.3 13.3 -64.2 -39.4 100 125 A A H X S+ 0 0 3 -4,-2.2 6,-1.7 -5,-0.2 4,-1.5 0.925 111.7 50.9 -68.1 -45.4 9.7 -64.9 -38.3 101 126 A A H X S+ 0 0 0 -4,-2.4 4,-0.6 4,-0.3 -2,-0.2 0.887 121.2 30.5 -62.4 -43.7 10.6 -65.3 -34.7 102 127 A I H < S+ 0 0 0 -4,-2.2 108,-0.2 2,-0.2 -2,-0.2 0.929 125.8 39.4 -83.3 -49.0 12.6 -62.1 -34.3 103 128 A T H < S+ 0 0 8 -4,-1.9 87,-1.5 -5,-0.3 -3,-0.2 0.627 136.8 17.5 -81.0 -12.7 10.9 -59.8 -36.8 104 129 A M H < S- 0 0 54 -4,-1.5 -3,-0.2 -5,-0.3 -1,-0.2 0.322 93.6-123.9-137.3 4.3 7.4 -60.9 -36.0 105 130 A S < - 0 0 10 -4,-0.6 2,-0.4 1,-0.2 -4,-0.3 0.830 39.7-173.1 48.0 36.4 7.6 -62.8 -32.6 106 131 A D > - 0 0 0 -6,-1.7 4,-1.6 1,-0.2 -1,-0.2 -0.455 12.4-160.9 -62.5 115.5 6.1 -65.8 -34.3 107 132 A N H > S+ 0 0 12 -27,-2.0 4,-1.7 -2,-0.4 34,-0.3 0.882 86.1 49.5 -70.8 -40.4 5.5 -68.2 -31.5 108 133 A T H > S+ 0 0 1 -28,-0.6 4,-2.6 -30,-0.2 3,-0.2 0.944 107.6 54.5 -64.3 -47.8 5.2 -71.4 -33.6 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.925 107.1 52.5 -48.3 -47.8 8.4 -70.6 -35.5 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.875 108.0 50.8 -58.5 -40.5 10.1 -70.3 -32.1 111 136 A N H X S+ 0 0 21 -4,-1.7 4,-1.4 -3,-0.2 -1,-0.2 0.918 109.8 49.8 -62.6 -45.0 8.8 -73.8 -31.2 112 137 A L H X S+ 0 0 17 -4,-2.6 4,-1.3 1,-0.2 3,-0.2 0.907 111.7 48.3 -61.0 -43.3 10.1 -75.3 -34.4 113 138 A L H X S+ 0 0 0 -4,-2.5 4,-0.6 1,-0.2 3,-0.2 0.901 107.0 56.7 -63.5 -41.9 13.5 -73.8 -33.9 114 139 A L H >X>S+ 0 0 0 -4,-2.3 5,-2.9 1,-0.2 4,-0.8 0.815 104.2 54.3 -57.5 -32.9 13.6 -75.0 -30.3 115 140 A T H ><5S+ 0 0 89 -4,-1.4 3,-0.6 -3,-0.2 -1,-0.2 0.870 97.3 63.0 -71.2 -37.2 13.0 -78.5 -31.7 116 141 A T H 3<5S+ 0 0 23 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.710 113.5 36.0 -59.8 -20.2 16.0 -78.3 -34.0 117 142 A I H <<5S- 0 0 23 -4,-0.6 -1,-0.2 -3,-0.6 -2,-0.2 0.500 122.9 -95.8-114.4 -8.6 18.2 -78.0 -30.9 118 143 A G T <<5 - 0 0 51 -4,-0.8 3,-0.2 -3,-0.6 -3,-0.2 0.522 67.0 -86.3 105.2 7.5 16.5 -80.3 -28.4 119 144 A G S >> S+ 0 0 12 0, 0.0 4,-2.3 0, 0.0 17,-0.4 0.811 129.2 50.4 -42.1 -54.7 14.5 -75.4 -23.6 121 146 A K H 3> S+ 0 0 126 1,-0.2 4,-2.4 -3,-0.2 5,-0.1 0.828 109.1 53.5 -62.5 -31.7 17.2 -77.1 -21.5 122 147 A E H <> 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-68.0 -19.5 132 157 A D < + 0 0 8 -5,-2.3 -1,-0.2 -6,-0.2 -2,-0.2 -0.784 23.2 163.4 -99.1 95.1 25.5 -67.1 -18.7 133 158 A H + 0 0 104 -2,-1.0 -1,-0.1 1,-0.1 -5,-0.1 0.087 70.0 57.7 -97.7 23.0 24.6 -69.3 -15.6 134 159 A V S S+ 0 0 50 23,-0.1 21,-0.1 -7,-0.1 -1,-0.1 0.731 81.7 83.0-116.5 -47.0 21.6 -67.1 -14.8 135 160 A T + 0 0 3 22,-0.1 2,-0.3 25,-0.1 21,-0.2 -0.326 56.5 178.4 -64.7 144.1 19.3 -67.2 -17.8 136 161 A R - 0 0 73 19,-1.7 19,-0.5 -9,-0.1 2,-0.5 -0.931 22.0-165.1-155.5 124.3 17.0 -70.2 -18.1 137 162 A L + 0 0 0 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.938 18.1 162.6-106.6 132.9 14.3 -71.3 -20.5 138 163 A D + 0 0 60 -2,-0.5 -17,-0.2 -18,-0.1 2,-0.2 0.649 54.8 34.8-121.8 -27.9 12.1 -74.1 -19.3 139 164 A R - 0 0 32 -19,-0.1 2,-0.2 1,-0.1 -1,-0.0 -0.603 69.7-111.6-126.1-176.5 9.0 -74.2 -21.4 140 165 A W > - 0 0 106 -2,-0.2 4,-1.9 1,-0.1 3,-0.2 -0.441 56.9 -38.3-105.0 179.1 7.6 -73.7 -24.9 141 166 A E T 4 S+ 0 0 5 1,-0.3 -1,-0.1 -34,-0.3 -30,-0.0 -0.692 118.0 9.5 -79.5 138.0 5.3 -71.1 -26.4 142 167 A P T >4 S+ 0 0 31 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.975 118.1 61.7-107.2 11.8 3.0 -70.0 -25.1 143 168 A E G >4 S+ 0 0 118 1,-0.3 3,-1.6 -3,-0.2 4,-0.2 0.795 92.4 72.2 -65.5 -22.1 3.3 -71.2 -21.5 144 169 A L G 3< S+ 0 0 1 -4,-1.9 3,-0.4 1,-0.3 -100,-0.4 0.685 88.0 60.0 -69.4 -17.9 6.5 -69.5 -21.0 145 170 A N G < S+ 0 0 18 -3,-1.5 69,-3.2 1,-0.2 -1,-0.3 0.151 76.3 102.6 -91.9 19.7 4.9 -66.0 -21.0 146 171 A E < - 0 0 55 -3,-1.6 -1,-0.2 67,-0.2 -2,-0.1 0.910 58.5-171.3 -71.5 -43.5 3.0 -67.1 -17.9 147 172 A A - 0 0 12 -3,-0.4 93,-0.2 -4,-0.2 3,-0.1 0.924 3.7-168.0 52.0 57.5 5.1 -65.2 -15.5 148 173 A I > - 0 0 61 1,-0.1 3,-1.7 5,-0.1 -1,-0.2 -0.583 36.1 -93.3 -70.9 136.7 3.8 -66.6 -12.2 149 174 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.197 108.1 8.7 -51.3 138.4 5.0 -64.6 -9.3 150 175 A N T 3 S+ 0 0 59 1,-0.2 2,-0.6 -110,-0.1 266,-0.1 0.713 93.0 134.9 62.1 22.6 8.2 -66.0 -7.7 151 176 A D < - 0 0 36 -3,-1.7 -1,-0.2 1,-0.1 263,-0.0 -0.920 40.0-166.1-103.6 118.8 8.6 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114.1 53.8 -61.2 -50.0 20.5 -60.6 -20.5 162 187 A A H X S+ 0 0 0 -4,-3.1 4,-1.5 -5,-0.3 -1,-0.2 0.883 113.2 41.4 -54.6 -45.4 22.3 -57.4 -21.3 163 188 A T H X S+ 0 0 46 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.813 112.9 54.4 -76.1 -30.8 25.8 -59.0 -21.2 164 189 A T H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.944 107.9 49.2 -65.4 -48.6 24.6 -62.1 -23.0 165 190 A L H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.898 109.9 53.3 -55.8 -42.0 23.3 -60.1 -25.9 166 191 A R H X>S+ 0 0 66 -4,-1.5 4,-2.4 -5,-0.3 5,-0.7 0.934 108.1 48.7 -59.8 -48.1 26.6 -58.2 -26.0 167 192 A K H X5S+ 0 0 67 -4,-2.1 4,-1.3 1,-0.2 6,-0.5 0.895 113.9 47.5 -57.9 -41.9 28.6 -61.5 -26.2 168 193 A L H <5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.837 116.9 42.4 -68.7 -34.5 26.3 -62.6 -29.0 169 194 A L H <5S+ 0 0 14 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.765 135.7 7.4 -85.7 -26.6 26.5 -59.3 -30.9 170 195 A T H <5S+ 0 0 55 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.606 101.1 96.1-131.8 -22.7 30.2 -58.6 -30.6 171 196 A G S < - 0 0 65 -2,-0.3 4,-1.9 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X 5S- 0 0 0 -3,-0.8 3,-0.9 57,-0.1 4,-0.4 0.225 117.1 -28.5-106.3-131.7 8.4 -48.9 -27.3 196 221 A L G >>5S+ 0 0 4 1,-0.2 3,-1.8 2,-0.2 4,-0.9 0.870 131.7 63.1 -55.6 -38.7 11.9 -47.5 -27.7 197 222 A R G >4 - 0 0 7 0, 0.0 3,-1.5 0, 0.0 2,-0.1 -0.376 32.5 -83.7 -80.9 162.7 14.8 -39.9 -33.5 202 227 A A T 3 S+ 0 0 36 1,-0.2 709,-0.1 -2,-0.1 3,-0.1 -0.405 116.4 36.0 -62.1 140.8 15.6 -40.1 -37.2 203 228 A G T 3 S+ 0 0 18 1,-0.4 25,-1.9 707,-0.2 -1,-0.2 0.015 91.6 115.7 103.3 -25.3 19.3 -41.0 -37.8 204 229 A W < - 0 0 20 -3,-1.5 2,-0.4 23,-0.2 -1,-0.4 -0.504 58.7-136.1 -82.8 144.6 19.5 -43.3 -34.8 205 230 A F E +C 225 0A 21 20,-3.5 20,-2.0 24,-0.3 2,-0.3 -0.791 22.9 179.1-100.0 141.3 20.1 -47.0 -35.2 206 231 A I E +C 224 0A 7 -2,-0.4 2,-0.5 18,-0.2 18,-0.2 -0.934 15.6 178.8-147.6 122.8 18.1 -49.7 -33.3 207 232 A A E +C 223 0A 0 16,-3.1 16,-3.0 -2,-0.3 -20,-0.3 -0.971 34.6 146.6-119.2 113.6 18.2 -53.5 -33.3 208 233 A D E -C 222 0A 0 -22,-1.9 2,-0.3 -2,-0.5 14,-0.2 -0.797 39.9-151.1-143.0 176.7 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0 0 0 -4,-2.3 4,-2.9 -5,-0.2 -2,-0.2 0.946 109.1 50.6 -59.9 -48.7 -5.1 -61.8 10.8 429 190 B L H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.894 110.7 50.8 -55.0 -41.4 -3.6 -59.6 13.6 430 191 B R H X>S+ 0 0 62 -4,-1.7 4,-2.5 2,-0.2 5,-0.6 0.953 110.1 47.0 -63.5 -51.7 -6.9 -57.8 13.7 431 192 B K H X5S+ 0 0 68 -4,-2.8 4,-2.3 1,-0.2 6,-0.4 0.915 113.4 51.6 -52.9 -44.2 -9.0 -61.0 14.0 432 193 B L H <5S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.845 116.8 37.8 -62.3 -36.2 -6.5 -62.1 16.7 433 194 B L H <5S+ 0 0 15 -4,-1.9 -1,-0.2 -3,-0.2 -2,-0.2 0.694 138.1 11.1 -92.6 -21.4 -6.8 -58.9 18.7 434 195 B T H <5S+ 0 0 62 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.426 100.2 105.2-137.2 -5.9 -10.6 -58.2 18.3 435 196 B G S < - 0 0 67 -2,-0.3 4,-2.4 -119,-0.2 5,-0.2 -0.120 37.0-102.3 -62.6 172.1 -11.6 -65.2 24.5 440 201 B A H > S+ 0 0 68 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.922 121.9 55.5 -64.2 -44.5 -11.2 -61.7 26.1 441 202 B A H > S+ 0 0 76 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.906 112.7 41.5 -54.6 -46.3 -8.7 -63.0 28.6 442 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