==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-AUG-02 1H2E . COMPND 2 MOLECULE: PHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS STEAROTHERMOPHILUS; . AUTHOR D.J.RIGDEN,J.E.LITTLEJOHN,M.J.JEDRZEJAS . 207 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9771.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 9.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 17 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 29.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 1 0 1 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 2 0 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 2 A A 0 0 58 0, 0.0 141,-2.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 101.7 82.8 -36.5 -24.8 2 3 A T E -A 185 0A 1 183,-2.1 183,-3.1 140,-0.2 2,-0.5 -0.998 360.0-144.0-140.7 140.3 79.1 -35.6 -24.7 3 4 A T E -Ab 184 144A 25 140,-2.3 142,-2.3 -2,-0.3 2,-0.5 -0.931 18.6-163.1-107.3 124.9 77.3 -32.3 -24.4 4 5 A L E -Ab 183 145A 0 179,-3.2 179,-3.0 -2,-0.5 2,-0.5 -0.930 9.8-164.4-113.7 123.4 74.1 -32.3 -22.3 5 6 A Y E -Ab 182 146A 40 140,-2.9 142,-2.5 -2,-0.5 2,-0.4 -0.910 16.3-166.9-100.5 126.9 71.4 -29.5 -22.4 6 7 A L E +Ab 181 147A 1 175,-3.3 175,-1.8 -2,-0.5 2,-0.3 -0.942 13.4 162.1-117.2 138.2 69.1 -29.8 -19.4 7 8 A T E - b 0 148A 2 140,-2.3 142,-2.7 -2,-0.4 2,-0.3 -0.935 32.1-119.1-147.1 169.1 65.8 -28.0 -19.0 8 9 A R E - b 0 149A 23 168,-0.4 170,-2.4 171,-0.3 142,-0.2 -0.835 41.7 -94.9-109.7 149.5 62.5 -28.1 -17.0 9 10 A H - 0 0 3 140,-1.9 169,-0.2 -2,-0.3 50,-0.2 -0.149 52.7 -92.5 -56.8 157.2 59.1 -28.6 -18.5 10 11 A G - 0 0 0 48,-0.5 22,-0.2 167,-0.2 -1,-0.1 -0.256 58.9 -66.1 -70.8 162.6 57.2 -25.4 -19.3 11 12 A E - 0 0 12 20,-0.1 18,-2.7 21,-0.1 21,-0.3 -0.173 56.2-164.8 -50.9 132.7 54.8 -23.8 -16.8 12 13 A T B > -F 28 0B 0 16,-0.3 4,-1.7 -3,-0.1 16,-0.2 -0.637 34.4-102.6-113.9 173.9 51.6 -25.8 -16.1 13 14 A K H > S+ 0 0 120 14,-1.9 4,-2.1 1,-0.2 5,-0.1 0.904 121.9 50.5 -64.3 -41.8 48.3 -25.0 -14.5 14 15 A W H 4>S+ 0 0 49 2,-0.2 5,-3.1 1,-0.2 4,-0.3 0.826 104.5 58.8 -67.6 -29.6 49.3 -26.6 -11.2 15 16 A N H >45S+ 0 0 15 3,-0.2 3,-1.1 1,-0.2 -1,-0.2 0.945 109.5 44.1 -62.0 -47.0 52.6 -24.6 -11.1 16 17 A V H 3<5S+ 0 0 64 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.889 114.4 49.0 -63.4 -40.7 50.5 -21.4 -11.2 17 18 A E T 3<5S- 0 0 74 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.386 111.3-122.3 -81.3 4.8 48.1 -22.8 -8.6 18 19 A R T < 5 + 0 0 134 -3,-1.1 75,-1.0 -4,-0.3 2,-0.5 0.869 61.5 149.2 55.6 38.0 51.0 -23.8 -6.4 19 20 A R B < -G 92 0C 75 -5,-3.1 2,-0.3 73,-0.2 73,-0.2 -0.894 50.1-119.4-103.8 130.9 49.8 -27.4 -6.4 20 21 A M - 0 0 19 71,-2.2 70,-3.5 -2,-0.5 71,-0.3 -0.526 28.9-176.4 -72.8 131.2 52.4 -30.1 -6.2 21 22 A Q > + 0 0 13 -2,-0.3 3,-2.3 68,-0.2 2,-0.3 0.921 16.7 155.2 -93.1 -56.7 52.5 -32.5 -9.2 22 23 A G T 3 S- 0 0 1 1,-0.3 60,-0.4 62,-0.1 62,-0.2 -0.465 86.4 -12.4 63.3-124.6 55.0 -35.2 -8.6 23 24 A W T 3 S+ 0 0 87 -2,-0.3 -1,-0.3 58,-0.1 2,-0.1 0.575 125.3 86.6 -84.5 -10.7 53.9 -38.2 -10.8 24 25 A Q S < S- 0 0 87 -3,-2.3 2,-0.3 32,-0.1 66,-0.1 -0.446 71.1-147.7 -81.9 166.2 50.5 -36.6 -11.4 25 26 A D - 0 0 66 -2,-0.1 -2,-0.1 32,-0.1 -1,-0.0 -0.865 19.2-171.7-136.9 165.2 50.3 -34.1 -14.3 26 27 A S - 0 0 5 -2,-0.3 32,-0.1 -13,-0.0 -11,-0.0 -0.978 36.8 -90.1-152.6 153.1 48.6 -31.0 -15.5 27 28 A P - 0 0 84 0, 0.0 -14,-1.9 0, 0.0 -13,-0.2 -0.287 43.1-103.1 -68.8 149.5 48.5 -29.1 -18.9 28 29 A L B -F 12 0B 9 -16,-0.2 -16,-0.3 -15,-0.1 2,-0.1 -0.332 36.4-126.3 -65.4 153.2 50.9 -26.4 -19.9 29 30 A T > - 0 0 29 -18,-2.7 4,-2.6 1,-0.1 5,-0.2 -0.427 29.3 -99.0 -92.7 173.8 49.6 -22.9 -19.7 30 31 A E H > S+ 0 0 102 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.917 129.4 49.0 -59.4 -40.8 49.7 -20.4 -22.6 31 32 A K H > S+ 0 0 32 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.906 108.2 53.5 -65.1 -42.1 52.8 -19.0 -21.0 32 33 A G H > S+ 0 0 0 -21,-0.3 4,-2.0 1,-0.2 -2,-0.2 0.910 111.2 45.6 -59.4 -43.3 54.3 -22.4 -20.6 33 34 A R H X S+ 0 0 96 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.890 111.5 52.5 -67.6 -38.9 53.8 -23.1 -24.3 34 35 A Q H X S+ 0 0 73 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.889 109.6 49.1 -63.4 -40.5 55.2 -19.7 -25.2 35 36 A D H X S+ 0 0 8 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.906 110.3 50.2 -65.4 -42.7 58.4 -20.3 -23.1 36 37 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.899 109.7 52.1 -62.2 -39.8 58.9 -23.7 -24.7 37 38 A M H X S+ 0 0 97 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.907 108.3 50.6 -61.4 -44.2 58.5 -22.1 -28.1 38 39 A R H X S+ 0 0 132 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.861 110.3 50.1 -61.6 -37.1 61.2 -19.5 -27.2 39 40 A L H X S+ 0 0 1 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.890 106.0 55.9 -70.4 -38.9 63.5 -22.4 -26.1 40 41 A G H < S+ 0 0 5 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.876 108.3 48.1 -60.3 -37.2 62.9 -24.2 -29.4 41 42 A K H >< S+ 0 0 139 -4,-1.6 3,-1.0 1,-0.2 4,-0.3 0.896 108.2 54.5 -70.4 -39.9 64.1 -21.1 -31.3 42 43 A R H 3< S+ 0 0 84 -4,-1.8 3,-0.4 1,-0.2 -1,-0.2 0.820 114.2 41.2 -62.7 -31.8 67.1 -20.8 -29.0 43 44 A L T >< S+ 0 0 1 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.348 81.5 104.4 -99.4 6.0 68.2 -24.3 -29.9 44 45 A E T < S+ 0 0 110 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.1 0.759 87.3 43.4 -58.8 -25.2 67.3 -24.2 -33.6 45 46 A A T 3 S+ 0 0 101 -3,-0.4 2,-0.4 -4,-0.3 -1,-0.3 0.575 92.4 98.3 -95.6 -12.1 71.0 -24.0 -34.4 46 47 A V S < S- 0 0 29 -3,-1.0 2,-1.4 1,-0.1 -3,-0.0 -0.647 77.2-128.7 -80.3 128.4 72.1 -26.6 -31.9 47 48 A E - 0 0 173 -2,-0.4 2,-0.5 98,-0.0 97,-0.4 -0.615 30.7-171.1 -79.8 91.7 72.7 -30.1 -33.5 48 49 A L - 0 0 12 -2,-1.4 97,-0.2 -5,-0.2 3,-0.1 -0.744 17.6-169.7 -88.9 123.6 70.6 -32.3 -31.2 49 50 A A S S- 0 0 34 95,-2.9 2,-0.3 -2,-0.5 96,-0.2 0.737 72.7 -15.7 -80.9 -24.6 71.0 -36.1 -31.8 50 51 A A E -c 145 0A 0 94,-0.6 96,-1.9 22,-0.2 2,-0.4 -0.975 56.8-130.0-169.5 165.4 68.1 -36.9 -29.6 51 52 A I E -cd 146 74A 0 22,-2.2 24,-2.9 -2,-0.3 2,-0.4 -1.000 18.3-161.4-129.6 127.6 65.8 -35.6 -26.9 52 53 A Y E +cd 147 75A 10 94,-3.2 96,-3.0 -2,-0.4 2,-0.3 -0.913 15.5 174.3-110.0 138.7 65.1 -37.5 -23.6 53 54 A T E -cd 148 76A 0 22,-2.5 24,-2.4 -2,-0.4 27,-0.2 -0.940 34.9-106.8-140.2 159.0 62.1 -36.7 -21.5 54 55 A S - 0 0 0 94,-1.2 24,-0.2 -2,-0.3 6,-0.1 -0.421 43.1-107.6 -76.2 167.6 60.4 -38.0 -18.4 55 56 A T S S+ 0 0 43 22,-0.3 2,-0.1 4,-0.1 -1,-0.1 0.512 83.1 117.6 -76.2 -4.4 57.2 -39.8 -19.2 56 57 A S S >> S- 0 0 9 1,-0.1 4,-2.5 4,-0.0 3,-0.8 -0.401 71.5-128.4 -66.9 136.8 55.1 -37.0 -17.7 57 58 A G H 3> S+ 0 0 34 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.885 108.1 55.8 -51.4 -43.7 52.8 -35.3 -20.2 58 59 A R H 3> S+ 0 0 1 1,-0.2 4,-1.3 2,-0.2 -48,-0.5 0.849 110.8 45.0 -60.9 -34.0 54.1 -31.8 -19.3 59 60 A A H <> S+ 0 0 0 -3,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.925 114.1 47.6 -74.6 -46.9 57.6 -32.9 -20.1 60 61 A L H X S+ 0 0 39 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.919 111.1 51.5 -60.2 -44.6 56.7 -34.6 -23.4 61 62 A E H X S+ 0 0 57 -4,-3.0 4,-1.9 -5,-0.2 -1,-0.2 0.895 110.3 49.1 -60.7 -40.0 54.6 -31.7 -24.5 62 63 A T H X S+ 0 0 0 -4,-1.3 4,-2.4 -5,-0.3 -1,-0.2 0.921 110.4 51.4 -65.0 -42.7 57.5 -29.3 -23.9 63 64 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.883 109.0 50.4 -61.5 -39.9 59.9 -31.6 -25.8 64 65 A E H X S+ 0 0 93 -4,-2.3 4,-2.4 2,-0.2 5,-0.4 0.893 110.8 48.6 -66.9 -40.5 57.6 -31.7 -28.8 65 66 A I H < S+ 0 0 46 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.918 112.0 48.9 -65.8 -43.5 57.3 -27.9 -28.9 66 67 A V H < S+ 0 0 5 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.917 111.9 48.9 -62.7 -41.8 61.0 -27.5 -28.7 67 68 A R H >< S- 0 0 67 -4,-2.3 3,-1.9 -5,-0.2 -1,-0.2 0.911 84.9-175.2 -63.6 -42.5 61.5 -30.1 -31.4 68 69 A G T 3< S- 0 0 59 -4,-2.4 -3,-0.1 1,-0.3 -4,-0.1 0.859 71.8 -43.2 47.5 49.1 59.0 -28.3 -33.6 69 70 A G T 3 S+ 0 0 76 -5,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.355 99.3 142.1 84.6 -8.2 58.9 -30.7 -36.4 70 71 A R < - 0 0 69 -3,-1.9 2,-1.8 1,-0.1 -1,-0.3 -0.296 65.7-103.6 -65.5 153.6 62.7 -31.2 -36.6 71 72 A L S S+ 0 0 181 2,-0.0 -1,-0.1 -4,-0.0 -4,-0.0 -0.580 75.9 126.2 -81.0 82.3 64.0 -34.7 -37.4 72 73 A I - 0 0 9 -2,-1.8 -22,-0.2 -21,-0.0 2,-0.1 -0.987 57.9-123.8-140.7 126.9 65.0 -35.7 -33.8 73 74 A P - 0 0 50 0, 0.0 -22,-2.2 0, 0.0 2,-0.5 -0.436 17.7-148.2 -73.6 146.1 64.0 -38.7 -31.9 74 75 A I E -d 51 0A 30 -24,-0.2 2,-0.4 -2,-0.1 -22,-0.2 -0.966 13.4-168.9-112.5 127.3 62.3 -38.3 -28.5 75 76 A Y E -d 52 0A 99 -24,-2.9 -22,-2.5 -2,-0.5 2,-0.4 -0.955 9.6-146.6-117.4 135.8 62.9 -41.0 -26.0 76 77 A Q E -d 53 0A 102 -2,-0.4 2,-0.4 -24,-0.2 -22,-0.2 -0.845 14.5-175.4-105.1 139.6 61.0 -41.3 -22.7 77 78 A D > - 0 0 25 -24,-2.4 3,-1.9 -2,-0.4 -22,-0.3 -0.983 24.5-149.5-138.1 121.9 62.5 -42.6 -19.5 78 79 A E G > S+ 0 0 98 -2,-0.4 3,-1.7 1,-0.3 -1,-0.1 0.745 95.6 71.6 -59.3 -25.5 60.7 -43.2 -16.2 79 80 A R G 3 S+ 0 0 62 1,-0.3 -1,-0.3 49,-0.1 53,-0.2 0.620 92.1 58.6 -68.2 -10.1 64.0 -42.4 -14.3 80 81 A L G < S+ 0 0 0 -3,-1.9 70,-0.4 -27,-0.2 -26,-0.3 0.376 79.7 119.0 -98.6 1.5 63.5 -38.7 -15.3 81 82 A R S < S- 0 0 61 -3,-1.7 3,-0.1 -28,-0.1 -58,-0.1 -0.271 72.8 -97.2 -65.0 155.8 60.1 -38.3 -13.6 82 83 A E - 0 0 21 -60,-0.4 -1,-0.1 1,-0.2 3,-0.0 -0.183 58.8 -68.3 -67.0 164.9 59.7 -35.8 -10.8 83 84 A I - 0 0 0 1,-0.1 2,-0.6 -61,-0.1 -1,-0.2 -0.305 53.8-115.5 -56.7 134.6 60.0 -36.9 -7.2 84 85 A H - 0 0 55 -62,-0.2 36,-1.9 1,-0.1 -1,-0.1 -0.672 33.7-176.6 -76.9 117.6 57.0 -39.0 -6.2 85 86 A L > - 0 0 8 -2,-0.6 3,-2.6 1,-0.2 4,-0.3 0.152 8.1-170.8-104.9 17.8 55.1 -37.0 -3.6 86 87 A G G > S+ 0 0 23 1,-0.3 3,-1.4 2,-0.2 -1,-0.2 0.052 73.5 20.1 34.0-113.2 52.4 -39.5 -2.7 87 88 A D G 3 S+ 0 0 44 31,-0.4 -1,-0.3 1,-0.2 32,-0.1 0.677 123.0 58.2 -56.4 -24.6 49.8 -37.8 -0.4 88 89 A W G X S+ 0 0 10 -3,-2.6 3,-2.0 2,-0.1 -68,-0.4 0.622 74.3 113.6 -85.7 -14.9 50.8 -34.3 -1.5 89 90 A E T < S+ 0 0 18 -3,-1.4 -68,-0.2 -4,-0.3 3,-0.1 -0.368 84.5 15.7 -62.9 132.8 50.2 -34.6 -5.2 90 91 A G T 3 S+ 0 0 19 -70,-3.5 2,-0.3 1,-0.3 -1,-0.3 0.315 105.1 111.5 88.9 -7.3 47.3 -32.4 -6.4 91 92 A K < - 0 0 73 -3,-2.0 -71,-2.2 -71,-0.3 -1,-0.3 -0.731 65.2-122.2-104.4 149.5 47.3 -30.4 -3.2 92 93 A T B > -G 19 0C 25 -2,-0.3 4,-2.3 -73,-0.2 5,-0.2 -0.363 32.5-104.8 -80.3 165.3 48.3 -26.7 -2.6 93 94 A H H > S+ 0 0 51 -75,-1.0 4,-2.8 1,-0.2 5,-0.2 0.903 122.0 51.4 -56.9 -42.8 51.0 -25.7 -0.1 94 95 A D H > S+ 0 0 110 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.902 109.0 50.3 -63.0 -40.1 48.4 -24.5 2.4 95 96 A E H > S+ 0 0 87 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.900 113.4 45.8 -65.0 -39.3 46.6 -27.8 2.2 96 97 A I H >X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 3,-0.6 0.889 106.1 58.6 -70.8 -38.6 49.8 -29.7 2.8 97 98 A R H 3< S+ 0 0 114 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.804 107.4 49.7 -59.9 -26.9 50.8 -27.4 5.6 98 99 A Q H 3< S+ 0 0 169 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.738 116.2 42.0 -81.6 -25.4 47.5 -28.5 7.3 99 100 A M H << S+ 0 0 71 -4,-0.9 -2,-0.2 -3,-0.6 -3,-0.1 0.940 135.6 0.6 -85.4 -58.0 48.3 -32.2 6.7 100 101 A D X + 0 0 59 -4,-2.7 4,-2.2 1,-0.1 5,-0.2 -0.633 64.4 168.6-138.2 76.4 52.0 -32.6 7.5 101 102 A P H > S+ 0 0 75 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.862 78.8 49.2 -56.8 -42.6 53.6 -29.3 8.7 102 103 A I H > S+ 0 0 117 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.946 113.4 44.5 -65.1 -50.6 56.8 -30.9 9.9 103 104 A A H > S+ 0 0 29 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.879 113.0 52.5 -63.0 -38.3 57.5 -33.0 6.8 104 105 A F H X S+ 0 0 9 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.909 108.8 49.9 -64.5 -41.5 56.7 -30.0 4.6 105 106 A D H X S+ 0 0 80 -4,-2.1 4,-3.2 -5,-0.2 5,-0.4 0.916 112.0 48.5 -63.3 -41.5 59.1 -27.8 6.5 106 107 A H H X S+ 0 0 49 -4,-2.3 4,-2.3 3,-0.2 8,-0.3 0.923 103.1 61.5 -63.1 -45.2 61.8 -30.5 6.1 107 108 A F H < S+ 0 0 1 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.893 121.1 23.9 -47.1 -45.4 61.1 -30.8 2.4 108 109 A W H < S+ 0 0 88 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.793 135.7 30.5 -92.5 -32.7 62.1 -27.2 1.9 109 110 A Q H < S+ 0 0 129 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.642 131.1 20.2-103.1 -24.3 64.4 -26.4 4.9 110 111 A A >X + 0 0 15 -4,-2.3 3,-2.7 -5,-0.4 4,-0.5 -0.487 63.5 176.0-148.7 69.4 66.1 -29.6 5.8 111 112 A P G >4 S+ 0 0 8 0, 0.0 3,-1.3 0, 0.0 11,-0.3 0.809 80.6 60.1 -45.6 -39.5 66.0 -31.9 2.8 112 113 A H G 34 S+ 0 0 119 1,-0.3 55,-0.1 -3,-0.1 -5,-0.1 0.720 102.8 53.6 -66.1 -18.9 68.1 -34.6 4.5 113 114 A L G <4 S+ 0 0 83 -3,-2.7 2,-0.6 -7,-0.2 -1,-0.3 0.533 79.8 110.7 -90.8 -10.4 65.4 -34.8 7.2 114 115 A Y << + 0 0 10 -3,-1.3 8,-0.2 -4,-0.5 -11,-0.1 -0.564 35.0 159.2 -70.6 115.5 62.6 -35.5 4.7 115 116 A A - 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