==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE PROTEASE) 14-AUG-95 1SUP . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR D.T.GALLAGHER,J.D.OLIVER,C.BETZEL,G.L.GILLILAND . 275 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10071.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 194 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 5.8 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 . 3 1.1 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 . 1 0.4 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 . 22 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 2 1 0 1 0 0 2 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 3 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 PARALLEL BRIDGES PER LADDER . 5 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 A 0 0 125 0, 0.0 2,-0.4 0, 0.0 79,-0.4 0.000 360.0 360.0 360.0 131.2 3.6 -21.3 25.8 2 2 A Q - 0 0 50 77,-0.2 2,-0.3 75,-0.2 79,-0.2 -0.829 360.0-159.0 -92.3 148.5 3.9 -17.8 24.4 3 3 A S - 0 0 64 77,-2.8 79,-0.2 -2,-0.4 76,-0.0 -0.858 13.6-134.7-122.8 150.1 4.8 -14.8 26.7 4 4 A V - 0 0 64 -2,-0.3 5,-0.1 77,-0.2 77,-0.1 -0.909 24.8-128.5-107.3 116.8 4.1 -11.2 25.9 5 5 A P >> - 0 0 16 0, 0.0 4,-1.2 0, 0.0 3,-0.7 -0.247 21.7-118.2 -61.9 141.9 7.1 -9.0 26.8 6 6 A Y H 3> S+ 0 0 71 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.796 110.3 63.2 -53.6 -33.9 6.1 -6.1 29.0 7 7 A G H 3> S+ 0 0 0 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.898 99.3 54.0 -63.6 -34.1 7.2 -3.5 26.4 8 8 A V H <4>S+ 0 0 2 -3,-0.7 5,-1.6 1,-0.2 3,-0.3 0.919 113.6 42.6 -62.8 -45.2 4.5 -4.7 23.9 9 9 A S H ><5S+ 0 0 61 -4,-1.2 3,-1.5 1,-0.2 -1,-0.2 0.859 108.1 60.9 -68.2 -38.8 1.8 -4.3 26.5 10 10 A Q H 3<5S+ 0 0 36 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.804 104.8 46.7 -58.9 -39.2 3.2 -0.9 27.7 11 11 A I T 3<5S- 0 0 0 -4,-1.5 259,-2.6 -3,-0.3 260,-0.5 0.317 116.6-114.8 -85.1 -2.6 2.8 0.7 24.3 12 12 A K T X>5 + 0 0 90 -3,-1.5 3,-0.9 257,-0.2 4,-0.8 0.649 66.5 144.5 77.3 27.0 -0.8 -0.7 24.1 13 13 A A H >>< + 0 0 0 -5,-1.6 4,-1.9 1,-0.2 3,-1.1 0.897 63.4 64.4 -61.3 -35.3 -0.2 -3.0 21.1 14 14 A P H 3> S+ 0 0 47 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.808 93.3 64.0 -64.2 -22.5 -2.5 -5.8 22.4 15 15 A A H <> S+ 0 0 25 -3,-0.9 4,-1.2 2,-0.2 -2,-0.2 0.917 106.8 42.8 -63.5 -36.1 -5.4 -3.3 22.0 16 16 A L H S+ 0 0 0 -3,-1.1 5,-2.6 -4,-0.8 4,-0.6 0.931 111.5 52.4 -78.3 -41.1 -4.8 -3.3 18.2 17 17 A H H ><5S+ 0 0 28 -4,-1.9 3,-1.5 1,-0.2 -2,-0.2 0.938 106.9 55.6 -58.4 -33.1 -4.2 -7.0 18.0 18 18 A S H 3<5S+ 0 0 108 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.795 106.6 49.3 -68.3 -34.0 -7.6 -7.4 19.8 19 19 A Q H 3<5S- 0 0 86 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.485 127.1-101.9 -76.6 -14.6 -9.2 -5.2 17.0 20 20 A G T <<5S+ 0 0 55 -3,-1.5 2,-0.6 -4,-0.6 -3,-0.2 0.600 81.7 129.1 96.5 20.4 -7.6 -7.5 14.4 21 21 A Y < + 0 0 82 -5,-2.6 -1,-0.2 -6,-0.1 -2,-0.2 -0.911 13.2 148.8-110.9 113.5 -4.7 -5.2 13.4 22 22 A T S S- 0 0 24 -2,-0.6 65,-2.8 63,-0.1 66,-0.6 0.256 72.2 -87.7-130.8 10.1 -1.4 -6.9 13.5 23 23 A G > + 0 0 0 210,-0.3 3,-1.8 209,-0.2 66,-0.4 0.558 61.8 176.3 90.9 15.5 0.7 -5.3 10.8 24 24 A S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.1 64,-0.2 -0.197 67.0 5.9 -62.1 134.9 -0.3 -7.5 7.9 25 25 A N T 3 S+ 0 0 149 62,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.425 95.0 128.9 76.1 1.8 1.1 -6.5 4.5 26 26 A V < - 0 0 8 -3,-1.8 63,-3.2 61,-0.1 2,-0.6 -0.788 53.5-140.2 -93.0 132.3 3.3 -3.8 6.0 27 27 A K E -a 89 0A 69 -2,-0.5 94,-2.1 91,-0.2 93,-2.1 -0.788 21.1-176.2 -97.6 116.3 7.0 -4.1 4.9 28 28 A V E -ab 90 121A 0 61,-3.4 63,-2.8 -2,-0.6 2,-0.5 -0.961 11.9-154.3-118.0 128.1 9.5 -3.4 7.7 29 29 A A E -ab 91 122A 0 92,-3.2 94,-3.0 -2,-0.5 2,-0.8 -0.819 2.9-156.1-103.1 124.3 13.3 -3.3 7.0 30 30 A V E -ab 92 123A 0 61,-3.1 63,-2.7 -2,-0.5 2,-0.9 -0.921 9.0-162.7 -98.7 103.8 15.5 -4.1 10.0 31 31 A I E +ab 93 124A 0 92,-2.7 94,-0.6 -2,-0.8 2,-0.2 -0.824 51.8 89.4 -95.5 103.0 18.7 -2.4 9.0 32 32 A D E S-a 94 0A 3 61,-2.4 63,-3.1 -2,-0.9 64,-1.2 -0.645 94.1 -36.5-164.9-152.2 21.1 -4.2 11.4 33 33 A S S S- 0 0 1 1,-0.4 28,-0.5 61,-0.2 29,-0.4 0.244 94.7 -89.0 -79.2 10.1 23.3 -7.2 11.8 34 34 A G - 0 0 1 59,-0.4 2,-0.4 -4,-0.2 -1,-0.4 -0.506 41.7 -97.7 100.7 172.2 21.0 -9.6 9.8 35 35 A I - 0 0 0 22,-2.2 2,-1.4 -2,-0.2 57,-0.1 -0.974 23.8-121.8-135.8 132.1 18.1 -11.7 11.1 36 36 A D > - 0 0 18 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.543 28.1-170.9 -75.1 98.7 18.3 -15.4 11.9 37 37 A S T 3 S+ 0 0 51 -2,-1.4 7,-0.3 21,-1.1 -1,-0.2 0.611 76.7 68.2 -67.6 -13.9 15.6 -16.6 9.5 38 38 A S T 3 + 0 0 91 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.516 69.3 118.2 -82.0 -9.3 15.7 -20.1 11.0 39 39 A H X - 0 0 3 -3,-1.7 3,-1.9 1,-0.2 169,-0.0 -0.427 65.6-138.3 -65.7 127.4 14.2 -18.9 14.3 40 40 A P T 3 S+ 0 0 60 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.742 101.2 56.0 -58.4 -19.4 10.9 -20.7 14.9 41 41 A D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.337 102.5 64.4-100.3 15.9 9.4 -17.4 16.2 42 42 A L < - 0 0 11 -3,-1.9 2,-0.4 32,-0.2 32,-0.1 -0.946 55.6-160.5-134.2 150.6 10.2 -15.3 13.2 43 43 A K - 0 0 100 -2,-0.3 47,-0.7 30,-0.3 2,-0.6 -0.976 14.5-162.3-128.2 120.5 9.2 -15.2 9.5 44 44 A V E -c 90 0A 28 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.895 4.8-166.4-104.2 121.9 11.7 -13.3 7.3 45 45 A A E - 0 0 55 45,-2.5 2,-0.3 -2,-0.6 46,-0.2 0.638 60.5 -53.0 -80.1 -25.8 10.1 -12.3 4.0 46 46 A G E +c 91 0A 18 44,-1.0 46,-2.3 11,-0.0 2,-0.3 -0.974 57.4 173.4 172.4-169.5 13.4 -11.3 2.3 47 47 A G E -c 92 0A 22 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.950 18.8-129.6 160.3 178.7 16.5 -9.1 2.7 48 48 A A E -c 93 0A 19 44,-2.3 46,-2.0 -2,-0.3 2,-0.5 -0.967 17.8-125.4-154.5 149.1 19.9 -8.2 1.3 49 49 A S E -c 94 0A 30 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.903 14.7-175.7-102.9 136.1 23.4 -7.9 2.7 50 50 A M + 0 0 33 44,-3.3 45,-0.2 -2,-0.5 -1,-0.1 0.394 60.5 101.2-100.9 -1.6 25.3 -4.7 2.3 51 51 A V - 0 0 4 43,-0.5 -2,-0.1 3,-0.5 45,-0.1 -0.758 61.0-157.6 -92.0 114.6 28.4 -6.2 3.9 52 52 A P S S+ 0 0 99 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.843 94.1 51.1 -65.1 -22.3 30.8 -7.2 1.1 53 53 A S S S+ 0 0 108 1,-0.2 2,-0.7 -3,-0.1 -2,-0.0 0.963 114.1 41.5 -76.4 -46.5 32.5 -9.7 3.5 54 54 A E + 0 0 47 1,-0.1 -3,-0.5 40,-0.0 -1,-0.2 -0.805 62.3 179.9-117.0 101.0 29.2 -11.4 4.6 55 55 A T + 0 0 124 -2,-0.7 -6,-0.4 -3,-0.2 -1,-0.1 0.575 59.3 82.6 -71.5 -19.0 26.7 -12.0 1.7 56 56 A N > - 0 0 64 1,-0.1 3,-0.8 -8,-0.1 -1,-0.1 -0.864 48.3-177.3-100.4 114.1 24.0 -13.7 3.7 57 57 A P T 3 S+ 0 0 8 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.504 79.4 72.2 -78.4 -12.8 21.6 -11.4 5.5 58 58 A F T 3 S+ 0 0 66 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.233 84.8 73.7 -90.5 9.6 19.8 -14.5 7.0 59 59 A Q < - 0 0 121 -3,-0.8 2,-0.7 -23,-0.2 -23,-0.1 -0.995 66.4-160.5-124.7 124.0 22.7 -15.3 9.3 60 60 A D + 0 0 13 -2,-0.5 -26,-0.1 1,-0.2 -24,-0.1 -0.865 16.3 172.1-115.0 108.4 23.1 -13.1 12.3 61 61 A N S S+ 0 0 93 -2,-0.7 -1,-0.2 -28,-0.5 37,-0.1 0.657 81.5 46.0 -82.7 -20.8 26.6 -13.4 13.8 62 62 A N S S- 0 0 30 -29,-0.4 -1,-0.2 34,-0.2 -28,-0.1 0.787 91.8-138.7 -92.9 -42.9 26.0 -10.5 16.3 63 63 A S S > S+ 0 0 17 -30,-0.2 4,-2.0 -29,-0.0 5,-0.2 -0.000 77.6 98.7 103.6 -31.1 22.5 -11.3 17.7 64 64 A H H > S+ 0 0 86 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.954 78.4 49.1 -55.6 -49.1 21.3 -7.7 17.6 65 65 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.872 111.2 51.4 -63.7 -35.0 19.3 -7.8 14.4 66 66 A T H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 142,-0.4 0.916 110.6 48.4 -68.4 -37.8 17.5 -10.9 15.5 67 67 A H H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 141,-0.4 0.954 113.4 46.4 -68.2 -43.0 16.5 -9.4 18.8 68 68 A V H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.903 111.0 53.7 -61.5 -47.9 15.3 -6.1 17.2 69 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.9 -5,-0.2 -1,-0.2 0.920 105.1 54.0 -57.5 -35.1 13.4 -8.2 14.6 70 70 A G H X S+ 0 0 1 -4,-2.1 4,-2.2 138,-0.3 -1,-0.2 0.872 105.4 52.9 -72.9 -28.5 11.6 -10.1 17.4 71 71 A T H < S+ 0 0 5 -4,-1.7 13,-2.7 1,-0.2 -1,-0.2 0.911 115.0 42.1 -69.9 -37.7 10.4 -6.9 19.0 72 72 A V H < S- 0 0 0 -4,-1.8 13,-3.6 11,-0.2 -2,-0.2 0.923 139.0 -2.8 -68.5 -51.5 8.9 -5.8 15.7 73 73 A A H < + 0 0 3 -4,-2.9 -30,-0.3 10,-0.2 -3,-0.2 0.127 65.4 158.3-146.0 33.0 7.4 -9.1 14.6 74 74 A A < - 0 0 0 -4,-2.2 9,-2.9 -5,-0.2 -32,-0.2 -0.330 57.5 -96.4 -60.0 134.5 7.8 -12.2 16.7 75 75 A L - 0 0 38 -34,-2.5 2,-0.9 7,-0.2 4,-0.2 -0.302 21.1-121.5 -63.1 150.1 5.0 -14.5 15.6 76 76 A N S S+ 0 0 102 10,-0.2 2,-0.2 6,-0.1 6,-0.1 -0.779 71.8 100.6 -93.1 100.7 1.7 -14.8 17.3 77 77 A N S S- 0 0 56 -2,-0.9 -75,-0.2 2,-0.3 -36,-0.0 -0.698 88.4 -65.0-152.8-152.1 1.6 -18.6 18.1 78 78 A S S S+ 0 0 95 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.310 103.1 64.8-102.1 13.2 2.2 -21.0 21.0 79 79 A I S S- 0 0 66 2,-0.2 -2,-0.3 -4,-0.2 -77,-0.2 -0.892 91.1 -15.6-133.2 162.3 5.8 -20.3 21.5 80 80 A G S S- 0 0 14 -79,-0.4 -77,-2.8 -2,-0.3 2,-0.1 -0.172 94.5 -32.4 59.4-129.3 8.4 -17.7 22.5 81 81 A V - 0 0 2 -79,-0.2 2,-0.4 -77,-0.1 -4,-0.3 -0.344 52.9-115.3-116.9-171.5 7.4 -14.0 22.5 82 82 A L - 0 0 10 -79,-0.2 -7,-0.2 -2,-0.1 -74,-0.2 -0.990 23.6-140.7-133.7 131.9 5.0 -11.7 20.7 83 83 A G - 0 0 0 -9,-2.9 -11,-0.2 -2,-0.4 -10,-0.2 -0.251 25.6-111.5 -87.1 171.8 6.1 -8.8 18.5 84 84 A V S S+ 0 0 0 -13,-2.7 -11,-0.2 1,-0.3 -12,-0.2 0.901 117.8 22.9 -60.5 -47.9 4.4 -5.4 18.2 85 85 A A S > S+ 0 0 0 -13,-3.6 3,-1.9 -14,-0.2 -1,-0.3 -0.804 75.6 177.5-126.1 77.4 3.3 -6.2 14.7 86 86 A P T 3 S+ 0 0 3 0, 0.0 -10,-0.2 0, 0.0 -63,-0.2 0.681 78.7 48.6 -64.9 -14.2 3.3 -10.0 14.5 87 87 A S T 3 S+ 0 0 41 -65,-2.8 -62,-0.6 -12,-0.1 -64,-0.2 0.384 83.4 123.4-103.2 4.1 2.0 -10.1 10.9 88 88 A A < - 0 0 2 -3,-1.9 2,-0.8 -66,-0.6 -61,-0.2 -0.184 69.4-113.7 -69.0 150.3 4.4 -7.6 9.4 89 89 A S E -a 27 0A 29 -63,-3.2 -61,-3.4 -66,-0.4 2,-0.5 -0.856 37.2-151.6 -85.8 109.1 6.7 -8.6 6.5 90 90 A L E -ac 28 44A 0 -2,-0.8 -45,-2.5 -47,-0.7 -44,-1.0 -0.787 12.1-167.7 -89.4 133.9 10.2 -8.5 7.9 91 91 A Y E -ac 29 46A 35 -63,-2.8 -61,-3.1 -2,-0.5 2,-0.7 -0.963 14.8-141.3-124.8 129.7 13.2 -7.8 5.8 92 92 A A E -ac 30 47A 0 -46,-2.3 -44,-2.3 -2,-0.4 2,-0.7 -0.810 17.9-177.8 -90.9 112.2 16.8 -8.4 6.9 93 93 A V E -ac 31 48A 0 -63,-2.7 -61,-2.4 -2,-0.7 2,-0.7 -0.906 16.0-153.6-113.9 101.3 19.0 -5.6 5.7 94 94 A K E +ac 32 49A 2 -46,-2.0 -44,-3.3 -2,-0.7 -43,-0.5 -0.665 37.5 144.6 -84.6 121.9 22.5 -6.6 6.9 95 95 A V + 0 0 0 -63,-3.1 8,-0.5 -2,-0.7 2,-0.4 0.352 58.5 63.9-127.3 -16.8 24.8 -3.5 7.3 96 96 A L B S-J 102 0B 17 -64,-1.2 6,-0.2 6,-0.2 -34,-0.2 -0.987 71.7-136.6-121.6 139.2 26.8 -4.6 10.4 97 97 A G > - 0 0 5 4,-2.1 3,-1.5 -2,-0.4 -2,-0.1 -0.018 45.1 -78.9 -79.8-175.7 29.2 -7.5 10.7 98 98 A A T 3 S+ 0 0 47 1,-0.3 -65,-0.0 2,-0.1 -1,-0.0 0.744 132.0 58.3 -58.9 -26.7 29.6 -10.1 13.5 99 99 A D T 3 S- 0 0 116 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.701 115.6-117.0 -73.7 -24.3 31.5 -7.3 15.5 100 100 A G S < S+ 0 0 27 -3,-1.5 2,-0.4 1,-0.3 -2,-0.1 0.527 75.3 127.4 88.4 16.8 28.5 -5.1 15.2 101 101 A S + 0 0 65 -68,-0.0 -4,-2.1 0, 0.0 -1,-0.3 -0.821 32.6 174.1-107.9 137.2 30.5 -2.6 13.2 102 102 A G B -J 96 0B 34 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.818 30.0-112.7-134.5 170.3 29.5 -1.1 9.8 103 103 A Q > - 0 0 104 -8,-0.5 4,-2.1 -2,-0.3 3,-0.2 -0.851 25.4-127.3 -97.6 141.6 30.5 1.4 7.2 104 104 A Y H > S+ 0 0 65 -2,-0.4 4,-2.8 1,-0.2 5,-0.2 0.945 113.5 57.4 -58.2 -32.9 28.4 4.5 6.6 105 105 A S H > S+ 0 0 61 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.855 105.1 50.7 -63.7 -37.5 28.4 3.5 2.9 106 106 A W H > S+ 0 0 50 2,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.926 111.1 47.7 -66.9 -42.0 26.9 0.1 3.9 107 107 A I H X S+ 0 0 5 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.919 112.2 49.4 -63.1 -49.9 24.2 1.8 5.9 108 108 A I H X S+ 0 0 25 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.910 110.7 51.0 -59.0 -43.4 23.4 4.2 3.0 109 109 A N H X S+ 0 0 88 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.897 108.8 51.7 -63.7 -33.9 23.3 1.2 0.6 110 110 A G H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.901 109.7 48.5 -68.6 -35.7 20.9 -0.5 2.9 111 111 A I H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.924 111.6 50.4 -66.0 -49.9 18.6 2.6 3.0 112 112 A E H X S+ 0 0 67 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.934 108.9 51.5 -57.2 -37.6 18.7 2.8 -0.8 113 113 A W H X S+ 0 0 50 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.933 108.7 51.6 -62.6 -45.5 17.8 -0.9 -1.0 114 114 A A H <>S+ 0 0 0 -4,-2.2 5,-2.6 1,-0.2 -2,-0.2 0.923 111.0 47.2 -62.8 -33.8 14.8 -0.3 1.3 115 115 A I H ><5S+ 0 0 27 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.918 113.5 47.6 -70.1 -52.0 13.6 2.6 -0.9 116 116 A A H 3<5S+ 0 0 75 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.805 112.3 51.3 -59.8 -26.9 14.0 0.6 -4.1 117 117 A N T 3<5S- 0 0 68 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.341 113.5-116.8 -99.0 11.9 12.2 -2.3 -2.5 118 118 A N T < 5 - 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