==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-MAY-05 1ZKJ . COMPND 2 MOLECULE: EXTENDED-SPECTRUM BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTER AEROGENES; . AUTHOR S.S.CHA,H.I.JUNG,Y.J.AN,S.H.LEE . 350 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 17.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 11 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 28.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.9 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 3 0 2 0 1 2 0 0 0 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 4 1 1 0 1 2 1 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 . 1 2 0 0 0 0 0 1 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 7 A D > 0 0 93 0, 0.0 3,-2.1 0, 0.0 33,-0.0 0.000 360.0 360.0 360.0 121.7 -7.0 19.0 88.2 2 8 A P T 3 + 0 0 125 0, 0.0 4,-0.4 0, 0.0 0, 0.0 0.772 360.0 51.7 -53.3 -26.8 -9.9 20.9 89.8 3 9 A L T 3> S+ 0 0 22 1,-0.2 4,-2.3 2,-0.1 5,-0.2 0.572 85.3 87.2 -88.3 -10.5 -12.0 17.8 89.4 4 10 A R H <> S+ 0 0 142 -3,-2.1 4,-3.4 1,-0.2 5,-0.3 0.929 84.9 52.9 -56.5 -50.1 -9.5 15.4 91.1 5 11 A P H > S+ 0 0 78 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.913 112.1 46.5 -52.3 -44.9 -10.8 16.0 94.6 6 12 A V H > S+ 0 0 42 -4,-0.4 4,-0.9 2,-0.2 -2,-0.2 0.930 116.8 41.7 -64.1 -48.9 -14.3 15.1 93.5 7 13 A V H >X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 3,-1.0 0.946 114.6 51.6 -66.2 -46.7 -13.4 12.0 91.6 8 14 A D H 3X S+ 0 0 33 -4,-3.4 4,-2.5 -5,-0.2 -1,-0.2 0.891 102.4 62.0 -54.5 -43.0 -10.9 10.9 94.3 9 15 A A H 3< S+ 0 0 67 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.807 115.1 30.9 -55.8 -33.1 -13.6 11.3 96.9 10 16 A S H S+ 0 0 68 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.854 111.0 53.3 -61.8 -32.4 -13.1 4.5 99.1 14 20 A L H X S+ 0 0 11 -4,-0.5 4,-2.1 -3,-0.3 6,-0.3 0.927 107.0 50.2 -66.7 -46.5 -14.2 2.1 96.4 15 21 A L H <>S+ 0 0 19 -4,-2.3 5,-1.7 1,-0.2 4,-0.3 0.890 115.4 42.8 -60.5 -42.1 -10.6 1.0 95.7 16 22 A K H ><5S+ 0 0 147 -4,-2.0 3,-1.0 3,-0.2 -2,-0.2 0.938 112.0 52.3 -71.0 -47.8 -9.9 0.3 99.3 17 23 A E H 3<5S+ 0 0 134 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.858 123.2 29.3 -57.5 -38.6 -13.2 -1.4 100.2 18 24 A H T 3<5S- 0 0 39 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.238 102.8-123.5-109.6 14.2 -12.9 -3.8 97.3 19 25 A R T < 5 - 0 0 161 -3,-1.0 -3,-0.2 -4,-0.3 -4,-0.1 0.883 39.0-172.1 45.4 47.6 -9.1 -4.1 97.1 20 26 A I < - 0 0 12 -5,-1.7 -1,-0.2 -6,-0.3 3,-0.1 -0.578 18.2-150.9 -73.0 119.2 -9.2 -3.1 93.5 21 27 A P S S- 0 0 16 0, 0.0 19,-2.2 0, 0.0 2,-0.3 0.924 72.2 -11.7 -56.6 -47.6 -5.7 -3.4 92.0 22 28 A G E -A 39 0A 0 17,-0.3 308,-1.8 19,-0.1 2,-0.3 -0.997 57.3-170.5-155.9 154.0 -6.2 -0.7 89.5 23 29 A M E -AB 38 329A 0 15,-2.5 15,-2.7 -2,-0.3 2,-0.6 -0.978 11.4-154.5-150.2 134.9 -8.8 1.6 87.9 24 30 A A E -AB 37 328A 0 304,-2.8 304,-2.6 -2,-0.3 2,-0.4 -0.948 19.4-172.0-108.7 120.6 -8.8 4.0 85.0 25 31 A V E -AB 36 327A 0 11,-2.7 11,-2.9 -2,-0.6 2,-0.4 -0.946 4.7-176.2-116.7 135.4 -11.4 6.7 85.3 26 32 A A E -AB 35 326A 0 300,-2.3 300,-2.5 -2,-0.4 2,-0.4 -0.996 3.5-168.1-131.8 135.8 -12.3 9.1 82.5 27 33 A V E -AB 34 325A 0 7,-2.6 7,-2.4 -2,-0.4 2,-0.5 -0.948 9.8-151.9-126.3 145.9 -14.8 12.0 82.8 28 34 A L E +AB 33 324A 5 296,-2.5 296,-1.5 -2,-0.4 2,-0.3 -0.967 26.8 153.8-116.7 129.6 -16.3 14.3 80.1 29 35 A K E > -A 32 0A 61 3,-2.0 3,-2.3 -2,-0.5 294,-0.1 -0.942 67.8 -4.7-156.3 133.4 -17.4 17.8 81.0 30 36 A D T 3 S- 0 0 145 291,-0.3 293,-0.1 292,-0.3 3,-0.1 0.850 128.0 -57.7 50.2 39.4 -17.8 20.9 78.9 31 37 A G T 3 S+ 0 0 59 291,-0.5 2,-0.3 1,-0.2 -1,-0.3 0.322 114.1 112.3 78.2 -7.8 -16.3 19.1 75.9 32 38 A K E < -A 29 0A 131 -3,-2.3 -3,-2.0 2,-0.0 2,-0.4 -0.772 60.2-134.5-105.3 145.7 -13.1 18.2 77.7 33 39 A A E -A 28 0A 23 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.760 17.7-167.1 -95.5 138.6 -11.8 14.8 78.8 34 40 A H E -A 27 0A 22 -7,-2.4 -7,-2.6 -2,-0.4 2,-0.4 -0.995 5.8-154.7-127.6 130.9 -10.3 14.3 82.3 35 41 A Y E -A 26 0A 72 -2,-0.4 2,-0.4 -9,-0.2 -9,-0.2 -0.899 12.7-179.7-113.1 135.1 -8.3 11.2 83.3 36 42 A F E -A 25 0A 13 -11,-2.9 -11,-2.7 -2,-0.4 2,-0.4 -0.975 12.1-168.5-132.6 114.3 -7.8 9.9 86.8 37 43 A N E -A 24 0A 55 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.883 3.7-173.8-111.7 136.9 -5.7 6.7 87.1 38 44 A Y E -A 23 0A 19 -15,-2.7 -15,-2.5 -2,-0.4 12,-0.0 -0.977 41.7 -27.9-132.2 140.8 -5.3 4.5 90.2 39 45 A G E S-A 22 0A 48 -2,-0.4 10,-2.1 -17,-0.2 2,-0.3 -0.146 85.8 -34.3 66.8-151.2 -3.1 1.6 91.1 40 46 A V B -I 48 0B 37 -19,-2.2 8,-0.3 8,-0.3 3,-0.2 -0.835 19.6-156.0-120.5 151.8 -1.6 -1.1 88.9 41 47 A A S S+ 0 0 9 6,-2.8 155,-2.8 -2,-0.3 2,-0.4 0.700 99.2 32.4 -89.3 -25.9 -2.5 -2.9 85.7 42 48 A N > - 0 0 35 5,-1.2 4,-2.3 153,-0.2 5,-0.4 -0.964 66.5-164.9-136.0 113.3 -0.2 -5.8 86.7 43 49 A R T 4 S+ 0 0 119 -2,-0.4 -1,-0.1 2,-0.2 -2,-0.0 0.840 89.4 52.6 -67.7 -34.9 0.2 -6.6 90.4 44 50 A E T 4 S+ 0 0 98 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.931 121.7 28.5 -67.8 -46.8 3.3 -8.7 90.0 45 51 A S T 4 S- 0 0 80 2,-0.1 -2,-0.2 3,-0.0 -1,-0.2 0.742 98.5-130.2 -87.0 -26.3 5.3 -6.1 88.0 46 52 A G < + 0 0 43 -4,-2.3 -3,-0.2 1,-0.3 -2,-0.1 0.556 42.4 168.3 86.9 7.2 3.7 -3.0 89.4 47 53 A A - 0 0 50 -5,-0.4 -6,-2.8 -7,-0.1 -5,-1.2 -0.346 33.2-123.9 -55.9 127.7 3.0 -1.5 86.0 48 54 A G B -I 40 0B 50 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.360 15.5-108.6 -80.1 156.4 0.7 1.4 86.7 49 55 A V + 0 0 15 -10,-2.1 2,-0.3 -26,-0.1 -1,-0.1 -0.581 40.6 170.3 -80.5 141.5 -2.7 2.1 85.2 50 56 A S > - 0 0 39 -2,-0.2 3,-1.4 -14,-0.1 173,-0.3 -0.850 52.3 -94.2-139.3 174.4 -3.0 4.9 82.6 51 57 A E T 3 S+ 0 0 53 -2,-0.3 173,-1.8 1,-0.3 174,-0.4 0.462 125.4 56.5 -74.0 2.1 -5.8 6.1 80.3 52 58 A Q T 3 S+ 0 0 132 170,-0.1 -1,-0.3 171,-0.1 2,-0.1 0.466 79.1 115.5-107.1 -7.8 -4.1 3.9 77.6 53 59 A T < - 0 0 7 -3,-1.4 2,-0.5 1,-0.1 170,-0.4 -0.406 66.8-126.6 -64.6 135.7 -4.2 0.7 79.6 54 60 A L B -j 194 0C 4 139,-3.1 141,-2.5 136,-0.2 2,-0.3 -0.751 30.8-179.9 -90.0 128.5 -6.5 -2.0 78.1 55 61 A F E -K 221 0D 0 166,-3.0 166,-2.3 -2,-0.5 2,-0.4 -0.903 33.5-112.3-123.1 152.7 -9.2 -3.5 80.3 56 62 A E E -K 220 0D 2 -2,-0.3 164,-0.2 164,-0.2 273,-0.2 -0.697 28.2-171.1 -80.3 135.2 -11.8 -6.1 79.5 57 63 A I > - 0 0 1 162,-2.1 3,-2.2 -2,-0.4 256,-0.2 0.374 12.3-166.7-111.3 4.4 -15.2 -4.4 79.6 58 64 A G G > S+ 0 0 0 159,-0.4 3,-2.7 161,-0.4 161,-0.4 -0.146 71.3 9.5 49.9-131.6 -17.4 -7.5 79.4 59 65 A S G > S+ 0 0 12 248,-0.4 3,-1.7 1,-0.3 4,-0.3 0.562 111.7 80.1 -58.2 -10.2 -21.0 -6.7 78.6 60 66 A V G X> S+ 0 0 0 -3,-2.2 3,-1.8 1,-0.3 4,-0.7 0.772 78.8 75.5 -67.5 -18.8 -20.2 -3.1 77.8 61 67 A S H X> S+ 0 0 0 -3,-2.7 4,-2.5 1,-0.3 3,-0.7 0.792 79.3 72.1 -57.9 -28.7 -19.1 -4.7 74.5 62 68 A K H <> S+ 0 0 0 -3,-1.7 4,-2.2 154,-0.4 -1,-0.3 0.767 88.9 58.3 -61.4 -26.5 -22.8 -4.9 73.7 63 69 A T H <> S+ 0 0 0 -3,-1.8 4,-1.3 -4,-0.3 -1,-0.3 0.854 110.1 43.6 -72.3 -31.9 -23.1 -1.2 73.2 64 70 A L H S+ 0 0 0 -4,-2.1 5,-2.3 2,-0.2 6,-0.9 0.872 109.4 50.4 -64.1 -36.9 -26.0 -2.4 59.3 73 79 A V H ><5S+ 0 0 22 -4,-1.8 3,-1.3 4,-0.2 -2,-0.2 0.946 110.1 48.7 -65.8 -47.8 -29.5 -1.0 59.4 74 80 A V H 3<5S+ 0 0 53 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.876 109.8 52.4 -59.9 -38.4 -28.4 2.4 58.2 75 81 A K T 3<5S- 0 0 126 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.568 115.5-117.8 -74.9 -9.3 -26.5 0.8 55.3 76 82 A G T < 5S+ 0 0 53 -3,-1.3 -3,-0.2 -4,-0.4 -2,-0.1 0.622 80.2 123.9 82.3 14.4 -29.6 -1.1 54.4 77 83 A A S - 0 0 87 -2,-0.3 3,-1.8 -3,-0.1 22,-0.3 -0.957 25.6-123.3-129.8 148.8 -33.8 -4.2 59.3 80 86 A L T 3 S+ 0 0 39 -2,-0.3 22,-2.7 1,-0.3 21,-0.4 0.797 113.1 56.5 -62.8 -27.6 -34.7 -4.8 63.0 81 87 A D T 3 S+ 0 0 112 20,-0.2 -1,-0.3 19,-0.2 2,-0.1 0.472 81.9 117.9 -83.0 -0.5 -38.0 -6.3 62.0 82 88 A D S < S- 0 0 22 -3,-1.8 19,-1.9 1,-0.1 20,-0.2 -0.404 75.7-111.3 -65.3 140.9 -36.2 -8.9 59.9 83 89 A K B > -M 100 0E 100 17,-0.2 3,-2.0 1,-0.1 4,-0.3 -0.531 27.5-121.7 -70.4 140.8 -36.7 -12.5 61.0 84 90 A A G > S+ 0 0 0 15,-3.1 3,-2.0 1,-0.3 4,-0.2 0.864 109.5 61.5 -52.8 -41.4 -33.3 -13.8 62.3 85 91 A S G > S+ 0 0 8 11,-2.0 3,-0.8 14,-0.3 -1,-0.3 0.637 85.6 76.6 -63.6 -13.3 -33.2 -16.7 59.8 86 92 A R G < S+ 0 0 174 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.762 104.0 37.5 -67.7 -21.7 -33.2 -14.1 57.0 87 93 A H G < S+ 0 0 23 -3,-2.0 -1,-0.2 -4,-0.3 -2,-0.2 0.279 119.4 46.9-113.3 8.7 -29.5 -13.6 57.9 88 94 A A X - 0 0 2 -3,-0.8 3,-2.5 -4,-0.2 4,-0.4 -0.775 59.5-163.8-151.8 100.3 -28.5 -17.1 58.7 89 95 A P G > S+ 0 0 104 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.815 91.7 64.2 -55.6 -28.7 -29.5 -20.0 56.4 90 96 A W G 3 S+ 0 0 32 1,-0.3 -5,-0.1 3,-0.0 41,-0.0 0.535 95.1 59.5 -73.9 -4.5 -28.7 -22.4 59.2 91 97 A L G X S+ 0 0 0 -3,-2.5 3,-1.1 -6,-0.2 5,-0.3 0.524 76.5 116.1 -97.5 -9.2 -31.5 -20.9 61.2 92 98 A K T < S+ 0 0 112 -3,-1.3 3,-0.1 -4,-0.4 5,-0.0 -0.380 76.2 28.0 -61.0 132.9 -34.1 -21.8 58.6 93 99 A G T 3 S+ 0 0 64 1,-0.3 -1,-0.3 -2,-0.1 2,-0.2 0.726 106.2 95.9 86.9 22.4 -36.6 -24.3 60.0 94 100 A S S X S- 0 0 16 -3,-1.1 3,-1.7 38,-0.0 -1,-0.3 -0.734 95.8 -85.0-131.7-178.5 -36.2 -23.2 63.6 95 101 A A G > S+ 0 0 26 38,-0.4 3,-1.7 35,-0.4 36,-0.1 0.746 118.3 74.4 -61.4 -21.3 -37.8 -20.9 66.2 96 102 A F G 3 S+ 0 0 0 -5,-0.3 -11,-2.0 1,-0.3 -1,-0.3 0.353 74.8 75.7 -77.6 8.4 -35.8 -18.1 64.7 97 103 A D G < S+ 0 0 51 -3,-1.7 -1,-0.3 -13,-0.2 -2,-0.2 0.608 105.9 38.1 -86.4 -14.8 -37.9 -18.0 61.6 98 104 A S S < S+ 0 0 83 -3,-1.7 2,-0.4 -4,-0.2 -2,-0.2 0.112 102.4 83.2-122.6 20.0 -40.4 -16.2 63.8 99 105 A I S S- 0 0 2 -3,-0.2 -15,-3.1 40,-0.0 -14,-0.3 -0.972 70.0-132.6-125.2 138.8 -38.1 -14.0 66.0 100 106 A T B > -M 83 0E 28 -2,-0.4 4,-1.8 -17,-0.3 -17,-0.2 -0.461 18.7-118.4 -92.5 164.3 -36.7 -10.6 64.9 101 107 A M H > S+ 0 0 0 -19,-1.9 4,-2.5 -21,-0.4 -20,-0.2 0.891 116.5 54.4 -63.3 -40.0 -33.2 -9.1 64.9 102 108 A G H > S+ 0 0 7 -22,-2.7 4,-2.0 1,-0.2 6,-0.2 0.890 105.2 52.0 -62.1 -40.1 -34.5 -6.4 67.2 103 109 A E H 4>S+ 0 0 35 -23,-0.4 5,-2.4 2,-0.2 6,-0.7 0.888 110.0 49.2 -65.2 -37.5 -35.9 -9.0 69.7 104 110 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.2 1,-0.2 -2,-0.2 0.936 111.4 50.3 -65.1 -44.1 -32.5 -10.7 69.7 105 111 A A H 3<5S+ 0 0 0 -4,-2.5 159,-0.5 1,-0.2 -2,-0.2 0.820 115.4 41.6 -63.3 -33.7 -30.8 -7.4 70.3 106 112 A T T 3<5S- 0 0 4 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.164 110.7-114.8-102.6 17.6 -33.1 -6.4 73.2 107 113 A Y T < 5S+ 0 0 4 -3,-1.2 37,-2.5 -4,-0.2 4,-0.3 0.756 85.5 115.0 58.1 28.4 -33.1 -9.9 74.9 108 114 A S < + 0 0 5 -5,-2.4 32,-3.5 -6,-0.2 34,-0.3 0.113 27.5 112.8-115.1 22.6 -36.8 -10.2 74.2 109 115 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.700 99.9 -79.5 -67.1 -20.3 -36.8 -13.2 71.8 110 116 A G S S- 0 0 0 32,-0.4 26,-3.4 -3,-0.2 27,-1.4 0.699 88.9 -32.9 126.7 35.0 -38.6 -15.4 74.3 111 117 A G + 0 0 11 31,-0.3 3,-0.1 -4,-0.3 23,-0.1 0.684 65.4 169.1 104.1 15.0 -36.3 -16.7 77.1 112 118 A L - 0 0 3 32,-0.1 -1,-0.2 1,-0.1 -2,-0.1 -0.432 44.9-107.2 -58.1 139.1 -32.9 -17.3 75.6 113 119 A P - 0 0 41 0, 0.0 36,-0.4 0, 0.0 34,-0.3 -0.139 18.1-107.3 -69.4 163.9 -30.7 -18.0 78.7 114 120 A L S S+ 0 0 52 32,-0.2 33,-2.6 173,-0.2 2,-0.3 0.919 102.4 11.4 -55.1 -46.7 -28.1 -15.8 80.3 115 121 A Q S S- 0 0 95 31,-0.2 -1,-0.1 32,-0.2 3,-0.1 -0.908 89.3 -94.4-132.6 158.9 -25.3 -18.0 79.0 116 122 A F - 0 0 29 -2,-0.3 10,-0.0 95,-0.2 -2,-0.0 -0.371 58.9 -90.1 -65.5 150.4 -24.9 -20.9 76.5 117 123 A P > - 0 0 61 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.359 42.8-107.5 -61.1 149.2 -25.2 -24.3 78.3 118 124 A E T 3 S+ 0 0 186 1,-0.3 -2,-0.1 -3,-0.1 0, 0.0 0.792 117.7 58.7 -48.2 -34.8 -21.7 -25.4 79.3 119 125 A E T 3 S+ 0 0 143 1,-0.1 2,-1.8 2,-0.1 -1,-0.3 0.718 79.7 91.6 -71.6 -22.2 -21.6 -28.0 76.6 120 126 A V < + 0 0 18 -3,-1.9 91,-0.4 1,-0.2 -1,-0.1 -0.559 45.7 133.3 -77.2 86.9 -22.1 -25.6 73.7 121 127 A D + 0 0 101 -2,-1.8 2,-0.3 89,-0.1 -1,-0.2 0.085 53.4 52.9-125.9 23.4 -18.4 -24.9 73.0 122 128 A S S > S- 0 0 37 1,-0.1 4,-2.4 -3,-0.0 5,-0.2 -0.974 82.9-108.0-151.8 163.3 -18.1 -25.2 69.2 123 129 A S H > S+ 0 0 63 -2,-0.3 4,-2.3 2,-0.2 5,-0.2 0.927 119.5 48.4 -58.6 -47.0 -19.7 -23.8 66.0 124 130 A E H > S+ 0 0 146 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.917 114.2 45.2 -62.0 -44.2 -21.4 -27.1 65.3 125 131 A K H > S+ 0 0 97 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.827 111.2 54.2 -69.3 -32.3 -22.8 -27.4 68.8 126 132 A M H X S+ 0 0 5 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.921 108.8 47.3 -68.4 -42.9 -23.9 -23.8 68.8 127 133 A R H X S+ 0 0 97 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.924 112.2 50.1 -63.9 -42.6 -25.9 -24.2 65.6 128 134 A A H X S+ 0 0 49 -4,-2.0 4,-1.4 -5,-0.2 -1,-0.2 0.902 108.4 54.9 -60.9 -41.7 -27.5 -27.3 67.0 129 135 A Y H >X S+ 0 0 22 -4,-2.1 4,-1.4 1,-0.2 3,-0.5 0.945 110.7 42.6 -57.7 -52.9 -28.3 -25.4 70.2 130 136 A Y H 3< S+ 0 0 0 -4,-2.2 -35,-0.4 1,-0.2 3,-0.2 0.897 111.9 55.2 -63.1 -39.1 -30.2 -22.6 68.4 131 137 A R H 3< S+ 0 0 118 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.757 115.4 38.5 -67.1 -22.5 -31.9 -25.1 66.1 132 138 A Q H << S+ 0 0 143 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.567 87.5 121.1-102.1 -12.2 -33.3 -27.1 69.0 133 139 A W < - 0 0 28 -4,-1.4 -38,-0.4 -3,-0.2 -21,-0.1 -0.278 50.3-150.9 -58.6 131.9 -34.1 -24.1 71.3 134 140 A A - 0 0 70 -23,-0.1 -1,-0.1 -40,-0.1 -2,-0.1 -0.908 20.9-112.9-109.0 126.5 -37.7 -23.8 72.3 135 141 A P - 0 0 70 0, 0.0 -24,-0.2 0, 0.0 -25,-0.1 -0.240 21.3-166.8 -56.0 138.8 -39.3 -20.4 73.2 136 142 A V S S+ 0 0 89 -26,-3.4 2,-0.3 1,-0.2 -25,-0.2 0.753 74.9 19.2 -96.3 -32.1 -40.2 -20.0 76.8 137 143 A Y S S- 0 0 78 -27,-1.4 -1,-0.2 5,-0.1 3,-0.1 -0.895 95.3 -86.8-133.4 162.5 -42.3 -16.8 76.2 138 144 A S >> - 0 0 76 -2,-0.3 3,-1.8 1,-0.1 4,-0.5 -0.376 63.9 -84.2 -66.5 148.0 -44.0 -15.2 73.2 139 145 A P T 34 S+ 0 0 58 0, 0.0 -30,-0.2 0, 0.0 -1,-0.1 -0.285 112.2 10.2 -57.5 136.0 -41.6 -12.9 71.3 140 146 A G T 34 S+ 0 0 27 -32,-3.5 152,-0.1 2,-0.3 -31,-0.1 0.309 101.8 98.4 80.7 -7.3 -41.4 -9.4 72.7 141 147 A S T <4 S+ 0 0 30 -3,-1.8 151,-2.3 -33,-0.2 2,-0.3 0.810 83.1 30.9 -83.1 -31.5 -43.3 -10.2 75.9 142 148 A H E < -N 291 0F 52 -4,-0.5 2,-0.6 -34,-0.3 -32,-0.4 -0.972 64.4-138.4-133.9 147.5 -40.4 -10.7 78.4 143 149 A R E +N 290 0F 6 147,-3.4 147,-1.8 -2,-0.3 2,-0.5 -0.890 24.6 170.6-102.0 120.1 -36.9 -9.4 78.8 144 150 A Q - 0 0 30 -37,-2.5 -35,-0.2 -2,-0.6 145,-0.1 -0.916 36.7-125.6-130.4 102.5 -34.4 -12.1 79.8 145 151 A Y + 0 0 28 140,-0.5 2,-0.3 -2,-0.5 -38,-0.0 -0.251 42.9 174.3 -49.2 127.1 -30.8 -10.7 79.7 146 152 A S > - 0 0 0 -42,-0.1 4,-1.8 1,-0.1 5,-0.3 -0.969 41.3-162.1-149.9 129.6 -28.9 -13.1 77.4 147 153 A N H > S+ 0 0 6 -33,-2.6 4,-2.7 -2,-0.3 5,-0.3 0.904 101.1 54.4 -72.1 -42.8 -25.5 -13.4 75.8 148 154 A P H > S+ 0 0 0 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.856 109.2 52.3 -59.6 -30.5 -26.7 -15.9 73.3 149 155 A S H > S+ 0 0 1 -36,-0.4 4,-1.8 2,-0.2 -2,-0.2 0.989 117.9 30.6 -69.3 -61.7 -29.4 -13.4 72.3 150 156 A I H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 5,-0.2 0.820 117.1 60.8 -68.8 -29.0 -27.3 -10.3 71.7 151 157 A G H X S+ 0 0 0 -4,-2.7 4,-2.4 -5,-0.3 -1,-0.2 0.935 106.3 45.3 -62.0 -45.1 -24.4 -12.5 70.5 152 158 A L H X S+ 0 0 0 -4,-1.6 4,-2.6 -5,-0.3 5,-0.3 0.901 109.7 56.0 -65.5 -40.3 -26.5 -13.9 67.7 153 159 A F H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.942 111.8 42.4 -56.2 -48.4 -27.7 -10.4 66.8 154 160 A G H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.893 112.4 53.3 -66.6 -40.0 -24.1 -9.2 66.4 155 161 A H H X S+ 0 0 66 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.902 114.3 42.2 -61.0 -42.9 -23.0 -12.3 64.6 156 162 A L H X S+ 0 0 2 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.795 108.8 58.5 -75.4 -30.2 -25.9 -11.9 62.1 157 163 A A H X S+ 0 0 0 -4,-2.0 4,-1.0 -5,-0.3 -2,-0.2 0.924 108.1 47.2 -64.3 -42.9 -25.4 -8.2 61.8 158 164 A A H ><>S+ 0 0 2 -4,-2.2 5,-1.7 1,-0.2 3,-0.6 0.907 110.4 52.3 -63.9 -41.7 -21.8 -8.8 60.6 159 165 A S H ><5S+ 0 0 64 -4,-1.6 3,-1.8 1,-0.2 -1,-0.2 0.889 103.2 57.4 -62.3 -38.4 -23.1 -11.5 58.2 160 166 A S H 3<5S+ 0 0 19 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.797 107.7 48.7 -62.9 -26.2 -25.5 -9.0 56.7 161 167 A L T <<5S- 0 0 36 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.338 114.0-122.0 -93.8 4.3 -22.6 -6.7 56.0 162 168 A K T < 5S+ 0 0 175 -3,-1.8 -3,-0.2 1,-0.2 -2,-0.1 0.813 75.8 101.7 59.3 38.1 -20.7 -9.7 54.4 163 169 A Q S - 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