==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-APR-05 1ZJ5 . COMPND 2 MOLECULE: CARBOXYMETHYLENEBUTENOLIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR H.-K.KIM,J.-W.LIU,P.D.CARR,D.L.OLLIS . 233 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10151.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.3 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 . 1 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 . 1 0.4 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 . 19 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 28.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 0 0 0 0 0 1 0 0 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 1 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 PARALLEL BRIDGES PER LADDER . 1 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 1 A M 0 0 69 0, 0.0 2,-0.3 0, 0.0 18,-0.1 0.000 360.0 360.0 360.0 148.1 20.2 32.7 7.9 2 2 A L - 0 0 54 17,-0.1 2,-0.7 16,-0.0 17,-0.3 -0.838 360.0 -93.0-134.2 162.0 20.8 32.7 11.7 3 3 A T > - 0 0 48 15,-2.5 3,-1.9 -2,-0.3 15,-0.4 -0.778 51.2-113.9 -79.8 120.2 23.6 31.5 13.9 4 4 A E T 3 S+ 0 0 195 -2,-0.7 3,-0.1 1,-0.2 -1,-0.1 -0.154 95.1 16.7 -55.8 133.7 22.9 28.0 14.8 5 5 A G T 3 S+ 0 0 84 1,-0.2 2,-0.4 -3,-0.0 -1,-0.2 0.195 86.1 128.6 92.1 -16.4 22.2 27.5 18.6 6 6 A I < + 0 0 41 -3,-1.9 2,-0.4 12,-0.2 12,-0.3 -0.634 29.7 172.1 -81.3 127.2 21.6 31.2 19.5 7 7 A S - 0 0 79 -2,-0.4 2,-0.5 10,-0.2 10,-0.2 -0.997 13.3-168.0-140.1 122.9 18.4 31.6 21.4 8 8 A I E -A 16 0A 6 8,-2.9 8,-2.2 -2,-0.4 2,-0.5 -0.966 15.3-140.6-115.3 127.2 17.2 34.8 23.0 9 9 A Q E -A 15 0A 124 -2,-0.5 6,-0.2 6,-0.2 5,-0.1 -0.746 18.4-152.6 -91.0 135.1 14.3 34.7 25.4 10 10 A S > - 0 0 5 4,-3.3 3,-1.9 -2,-0.5 89,-0.1 -0.331 36.6 -80.0-100.2 179.9 11.9 37.6 25.3 11 11 A Y T 3 S+ 0 0 128 1,-0.3 -1,-0.1 87,-0.2 -2,-0.0 0.705 127.9 36.7 -46.1 -31.1 9.5 39.3 27.9 12 12 A D T 3 S- 0 0 90 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 -0.040 122.9 -92.7-117.5 20.3 6.7 36.5 27.5 13 13 A G S < S+ 0 0 42 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.373 79.9 141.5 83.9 -9.5 8.9 33.4 27.1 14 14 A H - 0 0 37 -5,-0.1 -4,-3.3 1,-0.0 2,-0.4 -0.549 38.1-153.8 -62.2 135.8 8.9 33.6 23.4 15 15 A T E +A 9 0A 70 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.2 -0.877 15.1 179.2-114.6 147.5 12.3 32.6 22.1 16 16 A F E -A 8 0A 4 -8,-2.2 -8,-2.9 -2,-0.4 47,-0.1 -0.975 21.3-126.0-144.2 152.6 14.0 33.7 18.8 17 17 A G - 0 0 15 -2,-0.3 45,-2.7 -10,-0.2 2,-0.3 -0.152 23.7-160.7 -84.5 179.5 17.3 33.1 17.0 18 18 A A E -B 61 0B 0 -15,-0.4 -15,-2.5 -12,-0.3 2,-0.6 -0.975 24.4-115.9-160.5 154.4 19.7 35.7 15.7 19 19 A L E -B 60 0B 18 41,-2.4 41,-3.2 -2,-0.3 2,-0.4 -0.911 40.5-163.4 -95.3 122.1 22.5 36.1 13.3 20 20 A V E -B 59 0B 29 -2,-0.6 2,-0.5 39,-0.2 39,-0.2 -0.935 17.2-169.1-117.4 135.0 25.6 37.0 15.3 21 21 A G E -B 58 0B 11 37,-3.0 37,-2.5 -2,-0.4 -2,-0.0 -0.961 16.5-146.8-122.5 110.7 28.9 38.5 14.3 22 22 A S - 0 0 79 -2,-0.5 34,-0.1 35,-0.2 35,-0.0 -0.470 32.1 -99.5 -68.4 152.3 31.7 38.5 16.8 23 23 A P - 0 0 19 0, 0.0 3,-0.2 0, 0.0 34,-0.2 -0.255 16.0-123.6 -75.3 155.4 34.1 41.5 16.7 24 24 A A S S+ 0 0 94 28,-0.5 2,-0.3 32,-0.3 33,-0.1 0.890 103.4 17.2 -61.4 -37.3 37.5 41.4 15.0 25 25 A K S S- 0 0 183 31,-0.1 -1,-0.2 87,-0.1 87,-0.0 -1.000 95.8-102.9-137.1 133.9 39.0 42.5 18.4 26 26 A A S S+ 0 0 62 -2,-0.3 87,-0.1 -3,-0.2 2,-0.1 -0.742 90.0 47.3-106.4 147.6 37.3 42.3 21.9 27 27 A P S S+ 0 0 83 0, 0.0 86,-0.2 0, 0.0 206,-0.2 0.667 77.5 150.4 -79.1 152.0 36.0 44.3 23.8 28 28 A A E -c 113 0B 3 84,-2.4 86,-1.9 -2,-0.1 87,-0.3 -0.981 48.9-100.6-145.4 152.9 33.7 46.0 21.3 29 29 A P E - 0 0 2 0, 0.0 28,-2.4 0, 0.0 2,-0.5 -0.475 40.2-129.6 -70.9 155.9 30.3 47.7 21.3 30 30 A V E -cd 117 57B 0 86,-2.1 88,-2.4 26,-0.2 2,-0.6 -0.921 13.2-153.5-114.0 133.2 27.5 45.6 20.0 31 31 A I E -cd 118 58B 0 26,-2.9 28,-2.4 -2,-0.5 2,-0.5 -0.916 4.6-151.8-107.9 121.0 25.1 46.7 17.4 32 32 A V E -cd 119 59B 0 86,-3.0 88,-2.3 -2,-0.6 2,-0.6 -0.751 15.5-148.9 -84.8 128.5 21.6 45.1 17.3 33 33 A I E -c 120 0B 0 26,-3.0 2,-0.6 -2,-0.5 88,-0.2 -0.919 1.6-148.5-103.1 124.0 20.4 45.2 13.8 34 34 A A E -c 121 0B 0 86,-2.3 88,-2.1 -2,-0.6 91,-0.2 -0.782 25.6-128.4 -95.1 113.4 16.6 45.6 13.4 35 35 A Q - 0 0 0 -2,-0.6 90,-0.4 26,-0.4 2,-0.1 -0.011 8.6-126.5 -55.7 160.8 15.5 43.8 10.2 36 36 A D > - 0 0 16 3,-0.5 3,-1.3 88,-0.2 87,-0.1 -0.195 52.5 -71.9 -91.2-163.8 13.4 45.0 7.4 37 37 A I T 3 S+ 0 0 0 1,-0.3 51,-0.2 -2,-0.1 50,-0.1 0.525 124.4 68.8 -75.6 2.1 10.3 43.2 6.1 38 38 A F T 3 S- 0 0 12 1,-0.3 35,-3.2 49,-0.1 -1,-0.3 0.381 98.0-130.9-100.9 2.3 12.4 40.4 4.5 39 39 A G B < -H 72 0C 1 -3,-1.3 2,-1.5 33,-0.2 -3,-0.5 -0.306 58.6 -24.3 80.8-162.3 13.6 38.9 7.7 40 40 A V S S+ 0 0 2 31,-1.2 -1,-0.1 -5,-0.1 2,-0.1 -0.646 94.6 141.5 -92.5 89.6 17.2 38.0 8.5 41 41 A N > - 0 0 11 -2,-1.5 4,-2.5 32,-0.1 5,-0.2 -0.215 65.3 -60.7-118.7-159.7 18.4 37.6 5.0 42 42 A A H > S+ 0 0 56 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.924 130.3 48.9 -61.5 -39.4 21.4 38.3 2.7 43 43 A F H > S+ 0 0 25 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.877 110.6 51.3 -68.2 -38.9 21.3 42.1 3.2 44 44 A M H > S+ 0 0 2 2,-0.2 4,-2.3 -5,-0.2 -1,-0.2 0.938 110.0 49.6 -63.4 -36.6 21.1 41.6 7.0 45 45 A R H X S+ 0 0 135 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.921 110.1 51.6 -65.9 -39.7 24.2 39.3 6.8 46 46 A E H X S+ 0 0 97 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.918 108.8 50.6 -62.1 -39.0 25.9 42.0 4.7 47 47 A T H X S+ 0 0 3 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.886 109.7 49.8 -68.8 -41.9 25.1 44.6 7.4 48 48 A V H X S+ 0 0 11 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.968 113.2 47.0 -57.8 -47.7 26.5 42.3 10.2 49 49 A S H X S+ 0 0 60 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.894 110.9 52.8 -60.8 -43.7 29.7 41.8 8.1 50 50 A W H X S+ 0 0 47 -4,-2.8 4,-1.0 2,-0.2 -1,-0.2 0.956 110.7 45.3 -56.3 -50.7 29.9 45.6 7.5 51 51 A L H <>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 3,-0.4 0.885 112.0 52.0 -66.2 -34.8 29.7 46.5 11.1 52 52 A V H ><5S+ 0 0 24 -4,-2.4 3,-2.0 1,-0.2 -28,-0.5 0.942 108.5 51.2 -64.1 -39.5 32.2 43.9 12.1 53 53 A D H 3<5S+ 0 0 124 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.683 107.9 54.9 -70.8 -16.2 34.6 45.3 9.5 54 54 A Q T 3<5S- 0 0 92 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.278 130.1 -90.5-100.8 15.2 34.0 48.7 11.1 55 55 A G T < 5S+ 0 0 34 -3,-2.0 -3,-0.2 1,-0.3 2,-0.2 0.575 89.1 108.8 93.2 7.5 35.0 47.6 14.6 56 56 A Y < - 0 0 2 -5,-2.5 -32,-0.3 -6,-0.1 2,-0.3 -0.586 61.8-129.5-110.4 165.8 31.7 46.4 16.1 57 57 A A E - d 0 30B 0 -28,-2.4 -26,-2.9 -2,-0.2 2,-0.4 -0.821 33.4-154.9 -99.4 162.7 30.1 43.2 17.1 58 58 A A E -Bd 21 31B 0 -37,-2.5 -37,-3.0 -2,-0.3 2,-0.4 -0.992 19.5-169.6-149.3 140.8 26.5 42.7 15.7 59 59 A V E -Bd 20 32B 0 -28,-2.4 -26,-3.0 -2,-0.4 -39,-0.2 -0.979 3.1-171.0-128.7 121.5 23.4 40.8 16.6 60 60 A C E -B 19 0B 0 -41,-3.2 -41,-2.4 -2,-0.4 -26,-0.1 -0.863 19.4-152.0-115.0 97.6 20.4 40.6 14.1 61 61 A P E -B 18 0B 0 0, 0.0 2,-1.6 0, 0.0 -26,-0.4 -0.279 21.3-113.8 -73.0 144.8 17.5 39.0 15.9 62 62 A D > + 0 0 3 -45,-2.7 3,-1.7 1,-0.2 -45,-0.1 -0.635 37.7 174.9 -76.7 85.7 14.8 37.0 14.0 63 63 A L G > S+ 0 0 1 -2,-1.6 3,-0.6 1,-0.3 -1,-0.2 0.710 74.9 64.4 -69.3 -14.4 11.8 39.3 14.6 64 64 A Y G >> S+ 0 0 0 1,-0.2 4,-3.5 7,-0.2 3,-1.5 0.453 71.2 99.7 -88.8 7.1 9.7 37.1 12.4 65 65 A A G <4 S+ 0 0 10 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.707 73.3 61.9 -65.7 -22.9 10.0 34.2 14.9 66 66 A R G <4 S+ 0 0 75 -3,-0.6 -1,-0.3 2,-0.2 -2,-0.1 0.720 122.5 21.4 -72.5 -22.4 6.5 35.0 16.4 67 67 A Q T <4 S- 0 0 69 -3,-1.5 -2,-0.2 -4,-0.1 -1,-0.1 0.739 144.3 -5.4-111.2 -38.3 5.0 34.3 13.0 68 68 A A S >< S- 0 0 27 -4,-3.5 3,-1.4 3,-0.1 -2,-0.2 -0.525 73.2-136.6-167.9 81.7 7.4 32.1 11.0 69 69 A P T 3 S+ 0 0 102 0, 0.0 -4,-0.1 0, 0.0 -6,-0.0 -0.107 85.1 16.8 -47.8 136.5 10.8 31.4 12.5 70 70 A G T 3 S+ 0 0 42 1,-0.2 2,-0.1 -69,-0.1 -5,-0.0 0.557 78.3 166.4 79.0 9.5 13.8 31.6 10.2 71 71 A T < + 0 0 19 -3,-1.4 -31,-1.2 1,-0.1 2,-0.3 -0.374 3.3 167.2 -61.5 127.2 12.1 33.6 7.4 72 72 A A B -H 39 0C 42 -33,-0.2 2,-0.4 -2,-0.1 -33,-0.2 -0.813 16.7-164.4-149.1 92.9 14.7 35.0 5.1 73 73 A L - 0 0 17 -35,-3.2 -31,-0.1 -2,-0.3 -32,-0.1 -0.718 20.3-128.6 -93.5 141.3 13.2 36.3 2.0 74 74 A D > - 0 0 77 -2,-0.4 3,-2.0 1,-0.1 6,-0.2 -0.700 13.9-154.4 -84.9 111.7 14.9 37.1 -1.3 75 75 A P T 3 S+ 0 0 10 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.558 92.1 61.1 -64.0 -10.0 13.8 40.7 -2.3 76 76 A Q T 3 S+ 0 0 118 133,-0.0 2,-0.6 1,-0.0 -2,-0.0 0.537 88.1 82.6 -91.5 -8.9 14.4 39.9 -5.9 77 77 A D S <> S- 0 0 29 -3,-2.0 4,-2.3 1,-0.2 3,-0.2 -0.866 70.1-149.9-102.9 119.3 11.8 37.1 -6.0 78 78 A E H > S+ 0 0 145 -2,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.873 95.8 50.0 -55.1 -43.5 8.2 38.3 -6.5 79 79 A R H > S+ 0 0 163 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.903 112.6 46.9 -66.8 -36.4 6.6 35.5 -4.5 80 80 A Q H > S+ 0 0 62 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.831 109.5 54.5 -70.0 -33.2 8.9 36.0 -1.6 81 81 A R H X S+ 0 0 49 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.915 107.4 51.3 -65.0 -39.9 8.3 39.8 -1.8 82 82 A E H X S+ 0 0 134 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.927 109.5 49.2 -65.7 -35.0 4.5 39.0 -1.5 83 83 A Q H X S+ 0 0 64 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.894 108.8 54.7 -66.0 -38.2 5.2 36.9 1.6 84 84 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.932 108.3 47.3 -61.7 -47.3 7.3 39.8 3.0 85 85 A Y H X S+ 0 0 86 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.873 111.8 51.0 -60.5 -37.7 4.4 42.2 2.6 86 86 A K H X S+ 0 0 148 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.934 112.5 46.3 -65.0 -43.4 2.0 39.6 4.2 87 87 A L H X S+ 0 0 11 -4,-2.7 4,-0.6 1,-0.2 -2,-0.2 0.925 112.5 50.5 -67.0 -36.0 4.3 39.2 7.2 88 88 A W H >< S+ 0 0 64 -4,-2.6 3,-1.4 -5,-0.2 -1,-0.2 0.938 107.3 52.5 -69.1 -42.9 4.8 42.9 7.6 89 89 A Q H 3< S+ 0 0 167 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.873 115.5 42.1 -62.1 -34.2 1.0 43.5 7.5 90 90 A A H 3< S+ 0 0 70 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.451 88.9 126.3 -91.3 4.1 0.5 41.0 10.3 91 91 A F << - 0 0 21 -3,-1.4 2,-0.9 -4,-0.6 -27,-0.1 -0.380 58.2-136.9 -74.8 136.9 3.6 42.1 12.3 92 92 A D > - 0 0 68 -2,-0.2 4,-2.2 1,-0.2 5,-0.1 -0.731 16.3-168.8 -91.7 99.2 3.1 43.0 16.0 93 93 A M H > S+ 0 0 51 -2,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.920 85.1 50.8 -57.5 -42.5 5.1 46.3 16.4 94 94 A E H > S+ 0 0 146 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.921 112.1 47.1 -67.0 -34.8 4.9 46.3 20.2 95 95 A A H > S+ 0 0 2 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.876 109.5 55.3 -74.3 -31.1 6.1 42.6 20.4 96 96 A G H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.876 107.0 49.4 -66.1 -41.3 8.9 43.6 18.0 97 97 A V H X S+ 0 0 10 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.933 111.8 49.9 -61.8 -42.3 10.0 46.3 20.3 98 98 A G H X S+ 0 0 8 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.904 110.6 48.3 -64.2 -41.3 10.0 43.8 23.2 99 99 A D H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.913 111.4 50.4 -65.9 -39.9 12.0 41.3 21.2 100 100 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.917 106.7 55.6 -64.6 -37.5 14.5 44.0 20.3 101 101 A E H X S+ 0 0 70 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.925 109.4 46.5 -57.5 -44.5 14.7 44.9 24.0 102 102 A A H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.875 110.8 52.0 -66.4 -39.4 15.6 41.3 24.8 103 103 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.874 109.1 50.8 -67.0 -35.0 18.2 41.3 22.0 104 104 A I H X S+ 0 0 4 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.928 110.6 48.1 -64.8 -46.9 19.8 44.5 23.4 105 105 A R H X S+ 0 0 112 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.922 112.4 49.8 -60.5 -42.5 20.0 43.0 26.9 106 106 A Y H >< S+ 0 0 43 -4,-2.6 3,-0.6 1,-0.2 4,-0.2 0.928 110.0 51.8 -58.6 -46.2 21.6 39.9 25.3 107 107 A A H >< S+ 0 0 0 -4,-2.4 3,-0.9 1,-0.2 8,-0.2 0.827 103.5 56.4 -60.7 -36.4 24.0 42.1 23.4 108 108 A R H 3< S+ 0 0 76 -4,-1.9 -1,-0.2 1,-0.2 7,-0.2 0.799 110.1 47.3 -67.9 -25.9 25.2 44.0 26.6 109 109 A H T << S+ 0 0 141 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.258 77.7 119.6-105.5 12.0 26.2 40.7 28.2 110 110 A Q S X S- 0 0 45 -3,-0.9 3,-1.8 -4,-0.2 5,-0.1 -0.452 73.1-116.1 -77.6 154.9 28.2 38.9 25.6 111 111 A P T 3 S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.800 116.8 49.6 -60.6 -23.4 31.8 38.0 26.4 112 112 A Y T 3 S+ 0 0 29 -85,-0.1 -84,-2.4 -86,-0.1 2,-0.2 0.479 88.7 116.5 -90.7 -6.2 33.1 40.3 23.6 113 113 A S E < -c 28 0B 20 -3,-1.8 4,-0.1 -86,-0.2 -5,-0.1 -0.408 53.1-159.4 -72.9 137.5 30.9 43.3 24.7 114 114 A N E - 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0 0 0 -3,-1.6 -30,-2.9 -33,-0.1 -31,-0.4 -0.938 56.6-159.5-147.1 154.1 16.2 58.8 -2.9 201 201 A G > - 0 0 5 1,-0.4 3,-0.5 10,-0.3 -32,-0.2 -0.366 57.1 -48.8-109.4-157.3 13.2 57.1 -1.5 202 202 A H T 3 S+ 0 0 10 -28,-0.4 -1,-0.4 -32,-0.4 -57,-0.1 -0.193 119.5 39.5 -68.2 171.2 13.2 54.3 1.0 203 203 A S T > S+ 0 0 13 -58,-0.1 3,-0.7 1,-0.1 8,-0.3 0.700 71.2 135.8 63.5 25.6 15.4 51.1 0.3 204 204 A F T < + 0 0 0 -3,-0.5 9,-1.7 1,-0.2 13,-0.4 0.585 56.3 65.4 -78.6 -14.3 18.3 53.2 -0.9 205 205 A A T 3 S+ 0 0 9 7,-0.2 2,-0.6 12,-0.1 -1,-0.2 0.608 79.8 84.0 -82.3 -17.8 21.0 51.4 1.0 206 206 A R S X S- 0 0 43 -3,-0.7 3,-2.4 1,-0.1 6,-0.2 -0.819 70.6-144.1 -93.9 118.1 20.9 47.9 -0.6 207 207 A T T 3 S+ 0 0 92 -2,-0.6 -1,-0.1 1,-0.3 5,-0.1 0.829 98.4 48.4 -49.6 -42.4 22.9 47.7 -3.9 208 208 A G T 3 S+ 0 0 37 3,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.386 87.5 111.4 -77.8 -5.6 20.5 45.4 -5.6 209 209 A S S X S- 0 0 16 -3,-2.4 3,-1.6 1,-0.1 -133,-0.0 -0.523 71.4-134.7 -69.5 145.4 17.4 47.4 -4.8 210 210 A S T 3 S+ 0 0 98 1,-0.3 -1,-0.1 -2,-0.2 -6,-0.1 0.765 112.6 52.6 -67.8 -17.5 15.5 49.2 -7.5 211 211 A G T 3 S+ 0 0 9 -8,-0.3 -10,-0.3 -5,-0.1 -1,-0.3 0.335 80.7 131.5 -96.8 4.8 15.6 52.1 -5.0 212 212 A Y < + 0 0 88 -3,-1.6 2,-0.4 -6,-0.2 -7,-0.2 -0.350 30.5 179.8 -64.8 134.1 19.4 52.0 -4.5 213 213 A V > - 0 0 38 -9,-1.7 4,-2.7 1,-0.1 3,-0.3 -0.925 17.0-154.9-132.6 108.9 21.1 55.4 -4.8 214 214 A A H > S+ 0 0 55 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.863 92.5 50.7 -54.0 -43.0 24.9 55.0 -4.2 215 215 A S H > S+ 0 0 86 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.891 113.7 44.0 -64.6 -39.9 25.4 58.6 -3.1 216 216 A A H > S+ 0 0 5 -3,-0.3 4,-2.8 2,-0.2 5,-0.3 0.910 114.2 49.9 -69.9 -45.2 22.6 58.4 -0.5 217 217 A A H X S+ 0 0 3 -4,-2.7 4,-2.6 -13,-0.4 5,-0.2 0.955 114.4 45.0 -57.6 -47.5 23.7 55.0 0.7 218 218 A A H X S+ 0 0 58 -4,-2.7 4,-2.7 -5,-0.2 -2,-0.2 0.921 114.5 45.3 -68.1 -44.8 27.3 56.1 1.2 219 219 A L H X S+ 0 0 64 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.932 115.6 48.0 -67.5 -39.0 26.6 59.4 2.9 220 220 A A H X S+ 0 0 0 -4,-2.8 4,-3.2 -5,-0.2 -2,-0.2 0.939 112.4 49.4 -64.0 -42.0 24.0 57.8 5.2 221 221 A N H X S+ 0 0 38 -4,-2.6 4,-2.7 -5,-0.3 -2,-0.2 0.899 109.7 51.7 -65.7 -40.5 26.4 55.0 6.0 222 222 A E H X S+ 0 0 111 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.929 112.3 45.1 -60.8 -44.7 29.2 57.5 6.7 223 223 A R H X S+ 0 0 66 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.939 111.3 53.6 -68.3 -42.7 27.0 59.4 9.1 224 224 A T H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 -2,-0.2 0.949 111.9 45.6 -54.0 -46.2 25.8 56.1 10.8 225 225 A L H X S+ 0 0 25 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.893 112.9 48.8 -67.3 -37.8 29.3 55.1 11.4 226 226 A D H < S+ 0 0 106 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.854 112.1 50.4 -66.3 -36.3 30.3 58.5 12.7 227 227 A F H < S+ 0 0 11 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.823 115.1 42.4 -68.9 -31.6 27.3 58.5 14.9 228 228 A L H >< S+ 0 0 0 -4,-2.1 3,-2.5 -5,-0.2 4,-0.3 0.773 92.0 83.9 -87.7 -20.7 28.2 55.0 16.3 229 229 A V G >< S+ 0 0 66 -4,-2.0 3,-2.4 1,-0.3 -1,-0.2 0.763 75.9 67.9 -58.8 -32.3 31.9 55.5 16.7 230 230 A P G 3 S+ 0 0 71 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.775 90.9 67.1 -60.0 -18.5 31.7 57.1 20.2 231 231 A L G < S+ 0 0 9 -3,-2.5 -115,-0.2 -4,-0.1 -2,-0.2 0.661 83.5 95.9 -68.8 -20.9 30.5 53.7 21.4 232 232 A Q < 0 0 68 -3,-2.4 -204,-0.1 -4,-0.3 -176,-0.1 -0.509 360.0 360.0 -75.2 146.2 33.9 52.3 20.7 233 233 A S 0 0 128 -206,-0.2 -1,-0.1 -2,-0.2 -205,-0.1 0.738 360.0 360.0 -75.7 360.0 36.6 52.0 23.5