==== 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-MAY-01 1J9M . COMPND 2 MOLECULE: DD-TRANSPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR E.FONZE,N.RHAZI,M.NGUYEN-DISTECHE,P.CHARLIER . 257 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10498.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 70.8 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 19.8 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 . 18 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 31.1 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 2 1 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 3 A K 0 0 153 0, 0.0 250,-0.1 0, 0.0 20,-0.1 0.000 360.0 360.0 360.0 123.8 37.5 63.6 27.1 2 4 A P - 0 0 26 0, 0.0 2,-0.5 0, 0.0 245,-0.0 -0.262 360.0-125.7 -71.0 157.1 38.0 60.6 29.4 3 5 A T - 0 0 117 -2,-0.0 2,-0.3 2,-0.0 247,-0.1 -0.871 31.8-170.5-101.3 132.1 38.1 57.0 28.3 4 6 A I - 0 0 8 -2,-0.5 240,-0.1 2,-0.2 239,-0.0 -0.903 31.9-136.1-127.0 156.8 35.6 54.7 30.1 5 7 A A S S+ 0 0 41 -2,-0.3 -1,-0.1 238,-0.3 239,-0.1 0.815 79.4 96.6 -75.6 -33.1 35.0 51.0 30.4 6 8 A A - 0 0 0 237,-0.2 232,-0.2 1,-0.1 231,-0.2 -0.257 68.2-146.9 -58.4 142.5 31.2 51.4 30.1 7 9 A V S S+ 0 0 65 229,-0.9 2,-0.4 230,-0.8 230,-0.2 0.502 87.8 45.5 -89.5 -3.5 29.9 50.9 26.5 8 10 A G E S+A 236 0A 0 228,-1.4 228,-2.8 17,-0.1 2,-0.3 -0.994 70.1 158.4-139.8 130.4 27.2 53.5 27.3 9 11 A G E +AB 235 23A 0 14,-2.9 14,-1.7 -2,-0.4 2,-0.3 -0.999 8.2 165.5-153.4 152.2 27.7 56.8 29.0 10 12 A Y E +AB 234 22A 1 224,-1.7 224,-2.5 -2,-0.3 2,-0.3 -0.954 3.3 176.6-164.3 144.8 26.1 60.3 29.3 11 13 A A E +AB 233 21A 0 10,-1.8 9,-3.2 -2,-0.3 10,-1.7 -0.988 5.0 174.3-152.4 145.0 26.3 63.4 31.5 12 14 A M E -AB 232 19A 6 220,-2.7 220,-2.5 -2,-0.3 2,-0.8 -0.936 44.0 -94.5-144.5 166.0 24.7 66.8 31.6 13 15 A N E > -A 231 0A 30 5,-2.4 4,-3.0 -2,-0.3 218,-0.2 -0.775 37.7-148.6 -81.7 114.3 24.5 69.9 33.7 14 16 A N T 4 S+ 0 0 44 216,-2.8 -1,-0.2 -2,-0.8 217,-0.1 0.825 91.7 49.2 -57.7 -34.2 21.4 69.2 35.7 15 17 A G T 4 S+ 0 0 69 215,-0.5 -1,-0.2 1,-0.1 216,-0.1 0.848 124.6 24.8 -76.9 -33.2 20.4 72.8 36.0 16 18 A T T 4 S- 0 0 95 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.667 92.8-127.8-105.8 -21.1 20.7 73.7 32.3 17 19 A G < + 0 0 36 -4,-3.0 2,-0.2 1,-0.3 -3,-0.1 0.363 55.5 150.4 87.6 -5.2 20.3 70.5 30.5 18 20 A T - 0 0 84 -5,-0.2 -5,-2.4 1,-0.1 -1,-0.3 -0.422 48.6-118.9 -67.1 129.6 23.5 71.0 28.6 19 21 A T E +B 12 0A 60 -7,-0.2 -7,-0.3 -2,-0.2 3,-0.1 -0.445 33.6 173.0 -69.6 137.7 25.3 67.8 27.5 20 22 A L E + 0 0 22 -9,-3.2 2,-0.3 1,-0.4 -8,-0.2 0.586 65.3 14.2-117.7 -22.3 28.8 67.4 28.9 21 23 A Y E -B 11 0A 9 -10,-1.7 -10,-1.8 -20,-0.1 -1,-0.4 -0.980 58.3-177.3-158.8 141.0 29.7 63.9 27.9 22 24 A T E +B 10 0A 53 -2,-0.3 -12,-0.2 -12,-0.2 2,-0.2 -0.998 14.3 161.7-144.0 146.9 28.4 61.2 25.5 23 25 A K E S-B 9 0A 70 -14,-1.7 -14,-2.9 -2,-0.3 4,-0.1 -0.691 91.8 -30.7-161.2 101.1 29.3 57.6 24.5 24 26 A A S > S+ 0 0 43 -16,-0.2 3,-2.0 -2,-0.2 -14,-0.1 0.890 84.5 171.3 49.1 40.4 26.5 55.7 22.7 25 27 A A T 3 S+ 0 0 5 1,-0.3 126,-2.4 125,-0.1 127,-0.4 0.675 70.8 39.8 -55.1 -23.3 24.3 57.9 24.8 26 28 A D T 3 S+ 0 0 74 124,-0.2 2,-0.6 123,-0.1 -1,-0.3 0.141 84.9 117.1-115.9 19.9 21.1 56.8 22.9 27 29 A T < - 0 0 63 -3,-2.0 2,-0.2 -4,-0.1 121,-0.1 -0.793 67.0-122.1 -92.1 122.5 21.9 53.1 22.5 28 30 A R + 0 0 123 -2,-0.6 2,-0.3 121,-0.1 121,-0.2 -0.414 43.0 158.5 -66.1 132.6 19.4 50.9 24.3 29 31 A R E -E 148 0B 70 119,-2.7 119,-2.2 -2,-0.2 2,-0.1 -0.920 46.7 -78.3-146.8 168.0 20.8 48.5 26.9 30 32 A S E -E 147 0B 43 185,-0.3 117,-0.2 -2,-0.3 207,-0.2 -0.448 33.0-158.9 -71.4 144.7 19.6 46.6 29.9 31 33 A T > - 0 0 1 115,-0.6 3,-1.7 1,-0.2 -1,-0.1 0.729 14.2-174.8 -99.0 -25.8 19.2 48.7 33.1 32 34 A G G > S- 0 0 7 110,-0.3 3,-1.5 114,-0.3 -1,-0.2 -0.369 71.9 -10.4 63.2-141.4 19.3 46.1 35.9 33 35 A S G > S+ 0 0 10 179,-0.8 3,-1.2 1,-0.3 -1,-0.3 0.449 116.3 85.7 -71.4 -1.0 18.7 47.6 39.3 34 36 A T G X S+ 0 0 0 -3,-1.7 3,-1.7 1,-0.3 4,-0.4 0.708 74.6 77.7 -71.5 -14.4 18.9 51.2 38.0 35 37 A T G X> S+ 0 0 0 -3,-1.5 4,-1.6 1,-0.3 3,-1.2 0.813 73.8 77.1 -59.8 -31.6 15.2 50.6 37.2 36 38 A H H <> S+ 0 0 0 -3,-1.2 4,-2.7 1,-0.3 -1,-0.3 0.796 82.9 67.0 -49.9 -30.9 14.6 51.2 40.9 37 39 A I H <> S+ 0 0 0 -3,-1.7 4,-2.6 -4,-0.2 -1,-0.3 0.934 101.4 44.9 -57.9 -47.6 15.0 54.9 40.2 38 40 A M H <> S+ 0 0 2 -3,-1.2 4,-2.9 -4,-0.4 5,-0.2 0.891 110.5 55.3 -64.8 -37.9 11.8 54.9 38.1 39 41 A T H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.945 110.6 44.6 -59.6 -48.5 10.0 52.9 40.8 40 42 A A H X S+ 0 0 1 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.931 112.8 52.8 -60.0 -46.5 10.9 55.5 43.5 41 43 A K H X S+ 0 0 36 -4,-2.6 4,-0.9 -5,-0.2 -2,-0.2 0.915 110.5 46.3 -56.1 -47.1 9.9 58.3 41.1 42 44 A V H >< S+ 0 0 7 -4,-2.9 3,-0.6 2,-0.2 4,-0.4 0.921 112.8 49.7 -63.6 -45.0 6.5 56.8 40.4 43 45 A V H >< S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.944 109.8 50.7 -59.0 -49.0 5.8 56.2 44.1 44 46 A L H 3< S+ 0 0 18 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.668 109.0 52.9 -65.6 -16.5 6.8 59.7 45.1 45 47 A A T << S+ 0 0 74 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.434 79.8 122.2 -97.9 -1.8 4.5 61.1 42.4 46 48 A Q X - 0 0 35 -3,-1.6 3,-1.2 -4,-0.4 -3,-0.0 -0.371 60.5-142.0 -64.1 137.6 1.4 59.2 43.6 47 49 A S T 3 S+ 0 0 129 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.857 103.7 49.6 -67.6 -34.7 -1.6 61.4 44.5 48 50 A N T 3 S+ 0 0 95 58,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.038 83.8 148.3 -92.6 25.7 -2.4 59.1 47.4 49 51 A L < + 0 0 53 -3,-1.2 2,-0.3 -5,-0.1 3,-0.1 -0.409 18.9 171.9 -68.1 133.5 1.2 59.1 48.7 50 52 A N > - 0 0 84 -2,-0.2 3,-2.1 1,-0.1 33,-0.4 -0.854 18.4-164.0-142.7 99.9 1.7 58.8 52.5 51 53 A L T 3 S+ 0 0 28 -2,-0.3 33,-2.3 1,-0.3 34,-0.3 0.769 94.1 51.7 -56.1 -26.4 5.3 58.3 53.5 52 54 A D T 3 S+ 0 0 97 31,-0.2 -1,-0.3 30,-0.2 2,-0.0 0.507 80.1 119.6 -91.3 -3.9 4.0 57.1 56.9 53 55 A A < - 0 0 14 -3,-2.1 30,-1.7 29,-0.1 2,-0.3 -0.376 61.0-132.9 -61.7 136.4 1.6 54.5 55.4 54 56 A K E -G 82 0C 110 28,-0.2 2,-0.4 29,-0.1 28,-0.3 -0.724 17.7-164.1 -97.1 145.5 2.5 51.0 56.7 55 57 A V E -G 81 0C 14 26,-2.7 26,-3.0 -2,-0.3 2,-0.5 -0.969 19.2-128.4-125.9 138.6 2.8 48.0 54.4 56 58 A T E -G 80 0C 63 -2,-0.4 2,-0.5 24,-0.2 24,-0.2 -0.789 28.3-118.1 -90.1 128.2 2.9 44.4 55.7 57 59 A I - 0 0 2 22,-2.8 21,-2.4 -2,-0.5 2,-0.2 -0.525 33.8-145.5 -68.3 114.6 5.8 42.4 54.3 58 60 A Q >> - 0 0 66 -2,-0.5 3,-1.1 19,-0.2 4,-1.1 -0.507 19.3-122.0 -82.7 150.4 4.2 39.5 52.4 59 61 A K H 3> S+ 0 0 119 1,-0.3 4,-2.6 2,-0.2 3,-0.3 0.847 112.0 65.5 -56.4 -32.9 5.7 36.1 52.1 60 62 A A H 3> S+ 0 0 25 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.812 94.0 55.8 -60.8 -35.5 5.7 36.7 48.3 61 63 A Y H <> S+ 0 0 5 -3,-1.1 4,-1.6 2,-0.2 -1,-0.2 0.896 112.5 43.6 -66.0 -38.4 8.3 39.5 48.6 62 64 A S H X S+ 0 0 35 -4,-1.1 4,-1.8 -3,-0.3 -2,-0.2 0.917 113.0 48.6 -71.8 -46.9 10.7 37.1 50.4 63 65 A D H X S+ 0 0 83 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.870 109.1 57.8 -61.3 -35.2 10.1 34.1 48.1 64 66 A Y H X S+ 0 0 57 -4,-2.0 4,-1.7 -5,-0.2 6,-0.2 0.936 103.9 48.1 -61.1 -52.2 10.6 36.4 45.1 65 67 A V H X>S+ 0 0 4 -4,-1.6 5,-2.2 1,-0.2 4,-0.5 0.914 115.6 46.1 -58.6 -41.8 14.1 37.6 46.1 66 68 A V H ><5S+ 0 0 100 -4,-1.8 3,-0.9 1,-0.2 -2,-0.2 0.938 111.7 50.0 -65.7 -47.8 15.2 33.9 46.7 67 69 A A H 3<5S+ 0 0 81 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.743 121.4 35.2 -63.8 -24.4 13.7 32.6 43.5 68 70 A N H 3<5S- 0 0 95 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.313 101.3-125.9-112.7 7.1 15.4 35.3 41.5 69 71 A N T <<5 + 0 0 159 -3,-0.9 -3,-0.2 -4,-0.5 2,-0.2 0.913 54.7 170.4 47.3 45.3 18.6 35.6 43.4 70 72 A A < - 0 0 25 -5,-2.2 -1,-0.2 -6,-0.2 -2,-0.1 -0.536 41.5 -98.8 -90.9 154.3 17.7 39.3 43.7 71 73 A S - 0 0 58 -2,-0.2 25,-2.3 23,-0.1 26,-0.3 -0.368 52.8-168.5 -63.1 148.9 19.4 42.0 45.8 72 74 A Q - 0 0 66 23,-0.3 23,-0.2 21,-0.2 -1,-0.0 -0.954 43.7-141.6-146.5 163.7 17.4 42.7 48.9 73 75 A A - 0 0 0 -2,-0.3 21,-0.1 21,-0.1 22,-0.1 0.292 55.2-118.8-101.3 4.5 16.7 44.9 51.9 74 76 A H - 0 0 107 1,-0.2 116,-0.1 15,-0.1 2,-0.1 0.850 42.2-173.7 59.7 39.0 16.1 41.7 54.0 75 77 A L - 0 0 11 1,-0.1 2,-0.5 -14,-0.1 -1,-0.2 -0.419 20.6-126.6 -65.3 136.6 12.5 42.7 54.9 76 78 A I > - 0 0 60 -2,-0.1 3,-2.0 1,-0.1 -19,-0.3 -0.760 21.3-112.1 -93.4 126.6 11.0 40.2 57.4 77 79 A V T 3 S+ 0 0 50 -2,-0.5 -19,-0.2 1,-0.3 3,-0.1 -0.306 102.9 23.1 -57.8 128.5 7.7 38.6 56.6 78 80 A G T 3 S+ 0 0 7 -21,-2.4 -1,-0.3 1,-0.4 -20,-0.1 0.009 94.1 124.0 103.8 -26.5 4.9 39.8 58.8 79 81 A D < - 0 0 2 -3,-2.0 -22,-2.8 -23,-0.1 2,-0.6 -0.208 60.7-128.6 -66.1 156.8 6.6 43.1 59.7 80 82 A K E -GH 56 180C 53 100,-2.5 100,-2.1 -24,-0.2 2,-0.4 -0.955 31.3-179.3-109.9 118.6 5.0 46.4 59.1 81 83 A V E -G 55 0C 0 -26,-3.0 -26,-2.7 -2,-0.6 98,-0.1 -0.962 21.9-126.1-122.7 135.9 7.2 48.8 57.2 82 84 A T E > -G 54 0C 11 -2,-0.4 4,-2.3 -28,-0.3 -28,-0.2 -0.325 24.3-113.9 -77.0 162.5 6.4 52.4 56.1 83 85 A V H > S+ 0 0 0 -30,-1.7 4,-2.2 -33,-0.4 -31,-0.2 0.904 119.3 54.1 -61.4 -39.7 6.6 53.7 52.6 84 86 A R H > S+ 0 0 80 -33,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.942 108.8 47.2 -59.5 -48.3 9.5 55.9 53.7 85 87 A Q H > S+ 0 0 18 -34,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.886 110.7 53.3 -60.9 -37.8 11.4 52.9 55.1 86 88 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.855 104.4 55.2 -66.2 -35.2 10.7 51.0 51.8 87 89 A L H X S+ 0 0 4 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.880 110.1 45.6 -66.4 -35.8 12.1 53.8 49.8 88 90 A Y H X S+ 0 0 26 -4,-1.7 4,-2.5 2,-0.2 6,-0.3 0.902 112.6 51.2 -70.9 -39.8 15.4 53.6 51.7 89 91 A G H < S+ 0 0 0 -4,-2.3 6,-2.3 1,-0.2 -2,-0.2 0.821 112.7 47.0 -65.7 -30.7 15.3 49.8 51.4 90 92 A L H < S+ 0 0 0 -4,-2.1 -2,-0.2 4,-0.2 -1,-0.2 0.944 120.2 34.8 -74.5 -49.7 14.8 50.2 47.6 91 93 A M H < S+ 0 0 2 -4,-2.2 119,-0.3 3,-0.2 104,-0.2 0.720 119.0 43.3 -82.7 -25.5 17.6 52.8 47.0 92 94 A L S < S+ 0 0 0 -4,-2.5 103,-2.1 -5,-0.2 -3,-0.2 0.955 128.7 18.4 -88.5 -66.1 20.3 51.9 49.5 93 95 A P S S- 0 0 22 0, 0.0 -21,-0.2 0, 0.0 -2,-0.1 0.296 107.0-113.8 -87.3 13.2 20.8 48.1 49.4 94 96 A S - 0 0 4 -6,-0.3 2,-0.5 1,-0.2 -4,-0.2 0.897 42.7-161.2 59.8 43.6 19.0 48.0 46.1 95 97 A G > - 0 0 0 -6,-2.3 4,-1.8 -7,-0.2 -23,-0.3 -0.419 24.3-178.5 -66.3 109.6 16.1 46.0 47.6 96 98 A C H > S+ 0 0 10 -25,-2.3 4,-2.2 -2,-0.5 -24,-0.2 0.719 88.7 57.0 -77.3 -21.5 14.0 44.2 45.0 97 99 A D H > S+ 0 0 3 -26,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.881 107.6 47.7 -73.2 -37.5 11.7 43.0 47.9 98 100 A A H > S+ 0 0 0 2,-0.2 4,-2.5 -9,-0.2 -2,-0.2 0.906 111.1 51.7 -66.7 -39.8 11.2 46.7 48.8 99 101 A A H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.930 110.0 48.8 -60.7 -45.9 10.5 47.3 45.0 100 102 A Y H X S+ 0 0 35 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.928 110.7 50.9 -59.9 -46.3 8.0 44.5 45.0 101 103 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.908 111.1 47.8 -59.0 -43.9 6.3 45.9 48.2 102 104 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.878 111.9 49.1 -66.7 -38.7 6.1 49.4 46.6 103 105 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.899 112.0 49.5 -65.9 -41.3 4.6 48.1 43.4 104 106 A D H < S+ 0 0 11 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.906 114.0 46.6 -63.4 -42.3 2.1 46.0 45.3 105 107 A K H < S+ 0 0 81 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.912 122.6 30.2 -69.3 -44.4 1.1 49.1 47.4 106 108 A Y H < S+ 0 0 8 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.506 94.4 97.7-100.6 -2.9 0.8 51.6 44.6 107 109 A G S < S- 0 0 7 -4,-1.8 2,-0.5 -5,-0.2 8,-0.2 -0.474 75.9-118.5 -78.3 157.6 -0.4 49.6 41.7 108 110 A S + 0 0 88 7,-0.3 10,-0.3 6,-0.2 2,-0.2 -0.858 63.6 85.7 -99.6 129.2 -4.1 49.5 41.0 109 111 A G S S- 0 0 37 -2,-0.5 6,-0.1 1,-0.1 -2,-0.0 -0.813 74.7-104.9 157.4 163.3 -5.8 46.1 41.1 110 112 A S S S+ 0 0 123 -2,-0.2 2,-0.3 5,-0.0 -1,-0.1 0.572 100.4 44.6 -90.3 -12.2 -7.5 43.5 43.2 111 113 A T S > S- 0 0 77 1,-0.1 4,-2.4 -3,-0.1 5,-0.2 -0.860 85.5-115.4-126.7 163.7 -4.6 41.0 43.2 112 114 A R H > S+ 0 0 76 -2,-0.3 4,-2.4 2,-0.2 5,-0.2 0.904 119.0 53.2 -63.2 -41.1 -0.9 41.4 43.8 113 115 A A H > S+ 0 0 69 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.916 110.3 46.3 -60.6 -45.2 -0.4 40.3 40.1 114 116 A A H > S+ 0 0 38 1,-0.2 4,-2.5 2,-0.2 -6,-0.2 0.899 113.1 49.0 -65.2 -42.0 -2.8 42.9 38.8 115 117 A R H X S+ 0 0 58 -4,-2.4 4,-2.8 2,-0.2 -7,-0.3 0.864 109.0 52.6 -68.0 -34.4 -1.3 45.7 40.9 116 118 A V H X S+ 0 0 21 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.934 111.4 46.9 -65.7 -44.5 2.3 44.8 39.8 117 119 A K H X S+ 0 0 121 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.935 113.2 48.7 -61.4 -46.9 1.1 45.0 36.2 118 120 A S H X S+ 0 0 33 -4,-2.5 4,-2.0 -10,-0.3 -2,-0.2 0.928 110.3 51.7 -59.5 -45.8 -0.6 48.3 36.8 119 121 A F H X S+ 0 0 0 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.906 108.3 50.3 -59.6 -43.2 2.5 49.7 38.6 120 122 A I H X S+ 0 0 9 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.859 107.4 56.2 -64.0 -32.0 4.7 48.7 35.6 121 123 A G H X S+ 0 0 31 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.915 104.9 51.5 -63.9 -41.0 2.2 50.5 33.4 122 124 A K H X S+ 0 0 60 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.851 105.9 55.4 -62.8 -36.0 2.7 53.6 35.5 123 125 A M H X S+ 0 0 0 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.909 110.5 44.9 -63.8 -43.1 6.4 53.4 35.0 124 126 A N H X S+ 0 0 30 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.884 111.5 51.8 -69.6 -37.8 6.0 53.3 31.3 125 127 A T H X S+ 0 0 78 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.913 107.6 54.5 -63.4 -40.2 3.5 56.2 31.4 126 128 A A H X S+ 0 0 16 -4,-2.5 4,-0.8 2,-0.2 -1,-0.2 0.894 108.2 47.6 -59.3 -42.5 6.1 58.1 33.4 127 129 A A H ><>S+ 0 0 3 -4,-1.7 5,-2.2 2,-0.2 3,-0.6 0.908 111.6 51.6 -65.5 -42.2 8.7 57.6 30.7 128 130 A T H ><5S+ 0 0 96 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.925 106.8 52.5 -59.4 -47.0 6.2 58.7 28.1 129 131 A N H 3<5S+ 0 0 127 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.699 103.9 58.0 -65.0 -18.5 5.4 61.9 30.0 130 132 A L T <<5S- 0 0 57 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.426 118.8-113.4 -88.7 -1.1 9.1 62.7 30.1 131 133 A G T < 5 + 0 0 46 -3,-2.0 -3,-0.2 1,-0.2 2,-0.2 0.721 62.6 157.1 76.5 22.3 9.1 62.6 26.3 132 134 A L < + 0 0 21 -5,-2.2 -1,-0.2 1,-0.1 -2,-0.1 -0.495 23.7 175.3 -81.6 150.9 11.4 59.5 26.3 133 135 A H S S+ 0 0 154 -2,-0.2 -1,-0.1 3,-0.0 -5,-0.1 0.495 72.9 54.7-129.9 -11.9 11.5 57.2 23.3 134 136 A N S S+ 0 0 38 15,-0.0 2,-0.4 -107,-0.0 18,-0.1 0.048 89.0 89.8-115.9 26.8 14.2 54.6 24.1 135 137 A T + 0 0 17 13,-0.1 2,-0.3 -107,-0.1 13,-0.2 -0.977 41.0 165.0-127.6 133.1 13.0 53.4 27.4 136 138 A H B -F 147 0B 69 11,-2.6 11,-2.3 -2,-0.4 2,-0.4 -0.984 18.3-152.2-146.4 137.3 10.6 50.5 28.3 137 139 A F + 0 0 1 -2,-0.3 9,-0.2 9,-0.2 -13,-0.1 -0.897 23.2 165.6-112.9 140.4 9.9 48.8 31.6 138 140 A D S S+ 0 0 86 -2,-0.4 2,-0.3 1,-0.1 8,-0.1 0.115 73.1 32.0-131.7 12.5 8.8 45.2 32.0 139 141 A S - 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