==== 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 PENICILLIN-BINDING 20-AUG-98 1SKF . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE TRANSPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR E.FONZE,P.CHARLIER . 262 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 68.3 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 . 51 19.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 30.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 3 0 2 0 0 0 0 0 1 1 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 . 2 2 2 1 0 1 0 2 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 1 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 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 V 0 0 123 0, 0.0 2,-0.3 0, 0.0 257,-0.0 0.000 360.0 360.0 360.0-146.4 5.6 -15.1 30.7 2 2 A T - 0 0 124 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.775 360.0 -93.7-102.1 148.5 5.5 -12.0 28.5 3 3 A K - 0 0 119 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.379 46.6-125.6 -60.5 131.2 8.3 -9.5 28.1 4 4 A P - 0 0 22 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.487 11.4-128.0 -81.8 149.3 7.8 -6.6 30.6 5 5 A T - 0 0 120 -2,-0.2 2,-0.3 2,-0.0 249,-0.1 -0.817 30.4-172.2 -96.0 133.9 7.8 -3.0 29.6 6 6 A I - 0 0 8 -2,-0.4 242,-0.1 2,-0.2 5,-0.0 -0.849 31.6-135.0-125.0 161.9 10.1 -0.7 31.6 7 7 A A S S+ 0 0 45 -2,-0.3 -1,-0.1 240,-0.3 241,-0.1 0.752 77.2 99.5 -85.0 -26.1 10.7 3.0 31.9 8 8 A A - 0 0 0 239,-0.2 234,-0.2 1,-0.1 233,-0.2 -0.301 68.9-143.6 -61.7 144.9 14.5 2.7 31.7 9 9 A V S S+ 0 0 62 231,-1.0 2,-0.4 232,-0.8 232,-0.2 0.675 87.6 40.0 -83.4 -17.9 16.0 3.4 28.3 10 10 A G E +A 240 0A 0 230,-1.8 230,-2.7 17,-0.1 2,-0.3 -0.995 69.7 160.6-132.9 139.1 18.6 0.7 28.8 11 11 A G E +AB 239 25A 0 14,-2.5 14,-1.6 -2,-0.4 2,-0.3 -0.993 7.6 166.7-158.6 149.7 18.3 -2.7 30.4 12 12 A Y E +AB 238 24A 4 226,-2.1 226,-2.0 -2,-0.3 2,-0.3 -0.980 3.5 178.1-161.3 150.0 19.9 -6.1 30.6 13 13 A A E +AB 237 23A 0 10,-1.6 9,-2.9 -2,-0.3 10,-2.0 -0.970 6.6 173.8-156.6 142.5 19.7 -9.3 32.7 14 14 A M E -AB 236 21A 12 222,-2.6 222,-2.1 -2,-0.3 2,-0.7 -0.923 43.6 -91.4-145.1 167.8 21.5 -12.7 32.7 15 15 A N E > -A 235 0A 26 5,-2.4 4,-2.8 -2,-0.3 220,-0.2 -0.769 36.8-151.4 -81.6 117.2 21.8 -15.9 34.6 16 16 A N T 4 S+ 0 0 45 218,-2.7 -1,-0.2 -2,-0.7 219,-0.1 0.872 90.4 47.2 -60.9 -38.4 24.8 -15.2 36.8 17 17 A G T 4 S+ 0 0 67 217,-0.5 -1,-0.2 1,-0.1 218,-0.1 0.870 126.4 23.4 -73.7 -37.3 25.9 -18.8 37.0 18 18 A T T 4 S- 0 0 95 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.646 93.0-128.3-104.2 -18.9 25.7 -19.7 33.3 19 19 A G < + 0 0 39 -4,-2.8 2,-0.3 1,-0.3 -3,-0.1 0.435 53.7 151.6 84.5 0.1 26.0 -16.3 31.5 20 20 A T - 0 0 84 -5,-0.2 -5,-2.4 1,-0.1 -1,-0.3 -0.485 48.9-116.8 -70.5 129.0 22.9 -16.9 29.5 21 21 A T E +B 14 0A 61 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.426 36.2 171.4 -67.2 136.0 21.1 -13.7 28.5 22 22 A L E + 0 0 25 -9,-2.9 2,-0.3 1,-0.4 -8,-0.2 0.678 62.6 19.2-115.6 -34.3 17.6 -13.4 29.9 23 23 A Y E -B 13 0A 9 -10,-2.0 -10,-1.6 -20,-0.0 -1,-0.4 -0.999 59.6-175.8-145.4 147.9 16.5 -9.8 29.0 24 24 A T E +B 12 0A 55 -2,-0.3 -12,-0.2 -12,-0.2 2,-0.2 -0.999 16.6 155.8-149.4 138.6 17.5 -7.2 26.6 25 25 A K E S-B 11 0A 71 -14,-1.6 -14,-2.5 -2,-0.3 -2,-0.0 -0.693 90.8 -29.5-161.2 101.8 16.7 -3.5 25.8 26 26 A A S > S+ 0 0 42 -16,-0.2 3,-1.5 -2,-0.2 -14,-0.1 0.913 83.6 171.0 49.3 44.0 19.3 -1.4 24.0 27 27 A A T 3 + 0 0 5 1,-0.3 128,-2.1 127,-0.1 129,-0.4 0.698 69.7 37.2 -58.5 -26.2 21.8 -3.7 25.9 28 28 A D T 3 S+ 0 0 75 126,-0.1 2,-0.6 125,-0.1 -1,-0.3 0.060 85.4 116.6-118.5 26.9 24.8 -2.4 24.0 29 29 A T < - 0 0 65 -3,-1.5 123,-0.1 1,-0.0 2,-0.1 -0.856 66.1-121.3 -98.4 121.6 24.0 1.3 23.7 30 30 A R + 0 0 123 -2,-0.6 2,-0.3 123,-0.1 123,-0.2 -0.330 40.9 160.4 -63.7 137.1 26.5 3.6 25.5 31 31 A R E -E 152 0B 80 121,-2.6 121,-1.9 -2,-0.1 2,-0.2 -0.901 45.8 -79.5-146.5 171.9 25.1 5.9 28.2 32 32 A S E -E 151 0B 41 -2,-0.3 119,-0.2 187,-0.3 209,-0.1 -0.554 33.7-159.7 -76.2 142.8 26.4 8.0 31.1 33 33 A T > - 0 0 1 117,-1.0 3,-1.7 -2,-0.2 -1,-0.1 0.720 13.7-175.2 -98.1 -25.1 26.9 5.9 34.3 34 34 A G G > S- 0 0 6 116,-0.3 3,-1.3 110,-0.3 183,-0.2 -0.352 71.0 -12.4 62.6-139.9 26.8 8.4 37.1 35 35 A S G > S+ 0 0 15 181,-1.7 3,-1.4 1,-0.3 -1,-0.2 0.434 116.2 85.9 -76.7 2.1 27.6 6.9 40.5 36 36 A T G X S+ 0 0 1 -3,-1.7 3,-1.7 1,-0.3 4,-0.3 0.650 73.7 80.4 -72.5 -11.9 27.2 3.3 39.3 37 37 A T G X> S+ 0 0 2 -3,-1.3 3,-1.3 106,-0.3 4,-1.1 0.759 72.2 77.1 -61.6 -25.5 30.8 3.8 38.4 38 38 A K H <> S+ 0 0 1 -3,-1.4 4,-1.8 105,-0.4 -1,-0.3 0.657 78.4 71.2 -61.9 -16.8 31.6 3.2 42.1 39 39 A I H <> S+ 0 0 2 -3,-1.7 4,-1.8 1,-0.2 -1,-0.3 0.881 100.5 45.2 -67.1 -37.5 31.1 -0.6 41.5 40 40 A M H <> S+ 0 0 2 -3,-1.3 4,-3.0 -4,-0.3 5,-0.2 0.864 107.2 57.8 -73.9 -35.9 34.4 -0.6 39.5 41 41 A T H X S+ 0 0 0 -4,-1.1 4,-2.2 1,-0.2 -2,-0.2 0.940 109.9 45.1 -58.5 -46.7 36.3 1.4 42.2 42 42 A A H X S+ 0 0 2 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.912 112.5 52.4 -63.0 -43.3 35.4 -1.2 44.7 43 43 A K H X S+ 0 0 38 -4,-1.8 4,-0.8 1,-0.2 -2,-0.2 0.900 109.9 47.2 -60.6 -44.6 36.4 -4.0 42.3 44 44 A V H >< S+ 0 0 9 -4,-3.0 3,-0.7 2,-0.2 4,-0.3 0.929 113.1 49.4 -63.9 -45.4 39.8 -2.5 41.6 45 45 A V H >< S+ 0 0 0 -4,-2.2 3,-2.1 1,-0.2 -2,-0.2 0.951 109.1 50.9 -57.5 -53.0 40.5 -2.0 45.3 46 46 A L H 3< S+ 0 0 19 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.648 108.5 54.6 -62.2 -15.2 39.5 -5.5 46.2 47 47 A A T << S+ 0 0 74 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.409 79.3 120.3 -99.0 -0.2 41.8 -6.8 43.5 48 48 A Q X - 0 0 35 -3,-2.1 3,-0.9 -4,-0.3 -3,-0.0 -0.398 59.9-144.5 -66.8 141.4 44.9 -5.0 44.8 49 49 A S T 3 S+ 0 0 125 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.766 102.2 55.7 -75.3 -26.6 47.8 -7.3 45.7 50 50 A N T 3 S+ 0 0 97 58,-0.1 2,-0.4 2,-0.0 -1,-0.3 -0.113 82.0 144.4 -96.2 33.3 48.7 -4.9 48.5 51 51 A L < + 0 0 53 -3,-0.9 2,-0.4 -5,-0.1 3,-0.1 -0.627 19.3 167.0 -83.7 129.1 45.2 -5.1 50.0 52 52 A N > - 0 0 90 -2,-0.4 3,-1.9 1,-0.1 33,-0.4 -0.909 20.2-162.1-139.6 103.7 44.7 -5.0 53.8 53 53 A L T 3 S+ 0 0 30 -2,-0.4 33,-2.3 1,-0.3 34,-0.3 0.756 92.6 53.4 -59.2 -25.8 41.1 -4.5 54.9 54 54 A D T 3 S+ 0 0 98 31,-0.2 -1,-0.3 30,-0.2 2,-0.1 0.392 79.6 119.3 -92.1 2.4 42.3 -3.4 58.3 55 55 A A < - 0 0 17 -3,-1.9 30,-1.8 1,-0.1 2,-0.4 -0.432 61.3-130.5 -67.6 143.0 44.7 -0.8 57.1 56 56 A K E -G 84 0C 124 28,-0.2 2,-0.4 -2,-0.1 28,-0.3 -0.784 17.5-162.1-102.3 142.7 43.7 2.7 58.3 57 57 A V E -G 83 0C 14 26,-3.0 26,-2.7 -2,-0.4 2,-0.5 -0.971 17.2-131.2-123.1 133.8 43.4 5.9 56.2 58 58 A T E -G 82 0C 53 -2,-0.4 2,-0.5 24,-0.2 24,-0.2 -0.722 25.9-123.6 -84.9 127.2 43.4 9.5 57.5 59 59 A I - 0 0 3 22,-2.7 21,-2.1 -2,-0.5 2,-0.2 -0.583 30.7-152.0 -72.5 119.2 40.5 11.5 56.2 60 60 A Q >> - 0 0 74 -2,-0.5 4,-1.2 19,-0.2 3,-0.6 -0.535 24.9-117.0 -89.8 157.8 42.1 14.5 54.5 61 61 A K H 3> S+ 0 0 119 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.825 112.4 67.8 -60.9 -30.2 40.4 17.9 54.1 62 62 A A H 3> S+ 0 0 26 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.881 96.1 50.9 -56.2 -45.3 40.5 17.3 50.3 63 63 A Y H <> S+ 0 0 6 -3,-0.6 4,-1.3 1,-0.2 -1,-0.2 0.920 113.9 46.8 -60.2 -42.9 38.0 14.5 50.5 64 64 A S H X S+ 0 0 31 -4,-1.2 4,-1.3 1,-0.2 -2,-0.2 0.924 112.1 46.5 -64.8 -49.9 35.7 16.7 52.4 65 65 A D H X S+ 0 0 81 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.796 105.7 65.5 -64.4 -28.6 36.0 19.9 50.2 66 66 A Y H X S+ 0 0 46 -4,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.949 102.4 42.5 -60.0 -54.5 35.5 17.6 47.2 67 67 A V H <>S+ 0 0 3 -4,-1.3 5,-1.8 1,-0.2 4,-0.5 0.861 113.4 53.9 -64.3 -34.7 31.9 16.6 47.9 68 68 A V H ><5S+ 0 0 91 -4,-1.3 3,-0.9 3,-0.2 -1,-0.2 0.966 109.7 47.1 -61.3 -53.8 31.0 20.1 48.9 69 69 A A H 3<5S+ 0 0 81 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.901 123.3 32.4 -55.2 -48.7 32.2 21.6 45.7 70 70 A N T 3<5S- 0 0 78 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.350 102.8-131.1 -92.9 7.9 30.5 19.0 43.5 71 71 A N T < 5 + 0 0 146 -3,-0.9 -3,-0.2 -4,-0.5 2,-0.1 0.914 49.4 168.5 39.2 55.6 27.6 18.7 45.9 72 72 A A < - 0 0 20 -5,-1.8 -1,-0.1 -6,-0.1 2,-0.1 -0.450 43.1 -88.4 -92.9 166.6 28.1 14.9 45.7 73 73 A S - 0 0 62 -2,-0.1 25,-2.2 23,-0.1 26,-0.3 -0.461 55.8-169.8 -70.7 148.3 26.5 12.2 47.8 74 74 A Q - 0 0 64 23,-0.3 23,-0.1 24,-0.2 -10,-0.0 -0.917 41.7-137.5-142.9 167.9 28.7 11.4 50.9 75 75 A A - 0 0 0 -2,-0.3 22,-0.1 121,-0.0 -1,-0.1 0.319 54.1-118.4-102.4 2.0 29.4 9.2 53.9 76 76 A H - 0 0 107 1,-0.2 118,-0.1 117,-0.1 2,-0.1 0.831 43.7-176.7 63.4 36.9 30.0 12.2 56.1 77 77 A L - 0 0 10 1,-0.1 2,-0.5 -14,-0.1 -1,-0.2 -0.419 20.9-130.4 -67.4 139.2 33.6 11.2 56.9 78 78 A I > - 0 0 66 -2,-0.1 3,-2.1 1,-0.0 -19,-0.3 -0.809 19.6-117.2 -97.1 124.2 35.3 13.6 59.4 79 79 A V T 3 S+ 0 0 60 -2,-0.5 -19,-0.2 1,-0.3 107,-0.2 -0.333 101.7 32.1 -62.2 134.6 38.7 15.1 58.5 80 80 A G T 3 S+ 0 0 6 -21,-2.1 -1,-0.3 1,-0.4 -20,-0.1 -0.067 93.7 119.9 107.5 -29.0 41.3 14.0 61.0 81 81 A D < - 0 0 2 -3,-2.1 -22,-2.7 -23,-0.1 2,-0.6 -0.262 61.5-132.4 -69.0 155.0 39.6 10.6 61.6 82 82 A K E -GH 58 184C 67 102,-2.8 102,-1.9 -24,-0.2 2,-0.4 -0.957 28.8-179.2-110.4 117.8 41.3 7.3 60.9 83 83 A V E -G 57 0C 2 -26,-2.7 -26,-3.0 -2,-0.6 100,-0.1 -0.952 22.7-124.7-121.3 137.1 39.0 4.9 58.9 84 84 A T E > -G 56 0C 13 -2,-0.4 4,-1.9 -28,-0.3 -28,-0.2 -0.361 24.2-114.3 -77.3 162.2 39.9 1.4 57.8 85 85 A V H > S+ 0 0 0 -30,-1.8 4,-1.4 -33,-0.4 -31,-0.2 0.856 117.8 55.6 -62.3 -35.5 39.7 0.2 54.2 86 86 A R H > S+ 0 0 77 -33,-2.3 4,-1.2 -31,-0.2 -1,-0.2 0.913 108.0 46.9 -64.5 -42.3 36.8 -2.2 55.1 87 87 A Q H > S+ 0 0 20 -34,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.854 108.3 56.6 -67.4 -34.1 34.8 0.7 56.6 88 88 A L H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.816 102.3 55.9 -65.7 -33.1 35.5 2.8 53.5 89 89 A L H X S+ 0 0 4 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.849 109.1 46.2 -69.6 -34.5 34.0 0.1 51.3 90 90 A Y H X S+ 0 0 26 -4,-1.2 4,-2.3 2,-0.2 6,-0.3 0.890 112.4 51.5 -73.1 -38.2 30.8 0.2 53.3 91 91 A G H < S+ 0 0 1 -4,-2.1 6,-1.6 1,-0.2 -2,-0.2 0.832 112.0 47.4 -66.2 -31.4 30.9 4.0 53.1 92 92 A L H < S+ 0 0 0 -4,-1.8 -2,-0.2 4,-0.2 5,-0.2 0.944 120.2 33.8 -73.9 -50.2 31.3 3.8 49.3 93 93 A M H < S+ 0 0 5 -4,-2.1 106,-0.3 3,-0.2 121,-0.3 0.793 115.7 47.4 -81.6 -32.7 28.6 1.3 48.5 94 94 A L S < S+ 0 0 0 -4,-2.3 105,-1.9 -5,-0.2 106,-0.2 0.991 130.3 11.7 -78.4 -68.2 25.7 1.9 51.0 95 95 A P S S- 0 0 19 0, 0.0 -21,-0.1 0, 0.0 -1,-0.1 0.555 107.9-112.2 -85.8 -4.8 25.0 5.7 51.1 96 96 A S - 0 0 5 -6,-0.3 2,-0.9 -5,-0.2 -4,-0.2 0.985 38.3-159.0 72.6 68.2 27.2 6.1 48.0 97 97 A G > - 0 0 0 -6,-1.6 4,-2.0 -5,-0.2 -23,-0.3 -0.687 21.2-178.1 -86.0 107.4 30.1 8.1 49.5 98 98 A C H > S+ 0 0 5 -25,-2.2 4,-1.6 -2,-0.9 -1,-0.2 0.735 87.8 59.3 -72.9 -20.7 32.0 10.0 46.9 99 99 A D H > S+ 0 0 3 -26,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.882 106.5 46.9 -72.5 -35.9 34.3 11.1 49.8 100 100 A A H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.909 108.0 56.0 -69.8 -40.0 35.1 7.5 50.5 101 101 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.891 108.4 48.7 -56.8 -40.8 35.7 6.9 46.7 102 102 A Y H X S+ 0 0 39 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.901 109.5 51.5 -65.5 -43.8 38.3 9.7 46.8 103 103 A A H X S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.887 112.2 46.7 -62.3 -38.9 40.0 8.2 49.8 104 104 A L H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.874 112.0 49.7 -72.3 -37.2 40.2 4.8 48.1 105 105 A A H X S+ 0 0 0 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.923 112.0 48.3 -65.2 -45.6 41.5 6.2 44.9 106 106 A D H < S+ 0 0 11 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.851 113.7 48.1 -63.6 -37.7 44.2 8.2 46.7 107 107 A K H < S+ 0 0 92 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.902 120.3 32.2 -73.4 -42.0 45.2 5.2 48.7 108 108 A Y H < S+ 0 0 6 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.499 94.5 93.6 -99.7 -3.3 45.5 2.6 45.9 109 109 A G S < S- 0 0 6 -4,-1.6 2,-0.4 -5,-0.2 8,-0.2 -0.483 77.7-119.2 -79.9 161.5 46.7 4.7 43.0 110 110 A S + 0 0 84 7,-0.3 2,-0.2 6,-0.2 10,-0.2 -0.877 61.5 79.8-107.9 135.9 50.4 4.8 42.5 111 111 A G S S- 0 0 38 -2,-0.4 6,-0.1 1,-0.1 -2,-0.0 -0.806 76.0 -94.6 152.1 168.3 52.4 8.0 42.6 112 112 A S S S+ 0 0 121 -2,-0.2 2,-0.3 4,-0.0 -1,-0.1 0.527 101.0 45.0 -92.2 -9.5 54.0 10.7 44.9 113 113 A T S > S- 0 0 81 1,-0.1 4,-2.1 -3,-0.1 5,-0.2 -0.891 83.8-117.1-129.1 161.2 51.1 13.2 44.9 114 114 A R H > S+ 0 0 75 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.923 117.3 54.6 -62.5 -43.0 47.4 12.8 45.4 115 115 A A H > S+ 0 0 67 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.898 109.3 47.4 -57.2 -43.3 46.8 14.2 41.9 116 116 A A H > S+ 0 0 40 1,-0.2 4,-2.1 2,-0.2 -6,-0.2 0.881 110.7 51.2 -67.4 -39.1 49.2 11.6 40.5 117 117 A R H X S+ 0 0 59 -4,-2.1 4,-2.1 2,-0.2 -7,-0.3 0.857 108.1 50.6 -70.0 -33.9 47.6 8.7 42.4 118 118 A V H X S+ 0 0 15 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.923 110.4 50.7 -68.9 -40.2 44.0 9.5 41.3 119 119 A K H X S+ 0 0 139 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.927 112.4 46.8 -60.2 -45.1 45.2 9.6 37.7 120 120 A S H X S+ 0 0 32 -4,-2.1 4,-1.5 -10,-0.2 -1,-0.2 0.856 110.2 53.9 -65.7 -35.2 46.9 6.2 38.1 121 121 A F H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.919 106.6 49.6 -66.7 -43.4 43.8 4.8 39.8 122 122 A I H X S+ 0 0 17 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.866 108.1 55.4 -63.8 -33.5 41.5 5.8 37.0 123 123 A G H X S+ 0 0 34 -4,-1.6 4,-1.9 -5,-0.2 -1,-0.2 0.863 105.3 53.0 -64.8 -34.9 44.0 4.2 34.6 124 124 A K H X S+ 0 0 60 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.838 104.8 54.8 -68.3 -34.9 43.6 1.0 36.7 125 125 A M H X S+ 0 0 0 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.914 110.1 45.9 -65.7 -41.8 39.8 1.1 36.3 126 126 A N H X S+ 0 0 35 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.874 110.3 53.5 -69.0 -36.6 40.1 1.2 32.5 127 127 A T H X S+ 0 0 82 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.903 106.4 53.4 -64.4 -40.5 42.7 -1.6 32.5 128 128 A A H X S+ 0 0 19 -4,-2.0 4,-1.0 1,-0.2 -1,-0.2 0.893 107.6 51.0 -60.7 -39.8 40.3 -3.7 34.5 129 129 A A H <>S+ 0 0 4 -4,-1.5 5,-2.2 1,-0.2 3,-0.4 0.901 110.3 48.6 -65.0 -41.8 37.6 -3.2 31.9 130 130 A T H ><5S+ 0 0 97 -4,-2.0 3,-1.7 1,-0.2 -1,-0.2 0.874 106.8 56.3 -64.9 -38.9 39.9 -4.2 29.0 131 131 A N H 3<5S+ 0 0 129 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.758 103.6 54.5 -65.8 -23.5 40.9 -7.3 30.9 132 132 A L T 3<5S- 0 0 61 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.451 119.5-115.9 -86.2 -2.8 37.2 -8.2 31.1 133 133 A G T < 5 + 0 0 44 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.745 59.5 158.9 75.3 25.2 37.2 -7.8 27.3 134 134 A L < - 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