==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 20-FEB-08 3CAW . COMPND 2 MOLECULE: O-SUCCINYLBENZOATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BDELLOVIBRIO BACTERIOVORUS HD100; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,A.SAKAI,S.K.BURLEY,J.A.GERLT, . 632 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29890.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 430 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 7.6 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 0.2 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 . 39 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.9 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 1 1 3 1 2 4 0 0 2 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 4 2 4 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 0 PARALLEL BRIDGES PER LADDER . 2 4 0 0 0 2 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 . 2 0 2 0 0 0 2 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 0 146 0, 0.0 22,-2.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 139.7 46.2 19.3 -16.5 2 4 A I E +A 22 0A 18 20,-0.2 314,-3.1 18,-0.0 315,-1.1 -0.990 360.0 171.8-133.9 123.9 45.0 18.8 -12.9 3 5 A S E -AB 21 315A 10 18,-2.6 18,-2.5 -2,-0.4 2,-0.3 -0.864 12.5-151.5-126.6 161.7 47.3 19.1 -9.9 4 6 A Y E -AB 20 314A 58 310,-2.6 310,-3.1 -2,-0.3 16,-0.2 -0.919 16.7-161.6-137.3 163.9 46.6 19.1 -6.1 5 7 A S E -A 19 0A 14 14,-1.9 14,-3.0 -2,-0.3 308,-0.1 -0.957 28.6-137.2-141.1 116.0 47.8 20.3 -2.8 6 8 A P E +A 18 0A 73 0, 0.0 2,-0.3 0, 0.0 12,-0.2 -0.329 26.1 170.4 -76.0 158.1 46.5 18.5 0.3 7 9 A Y E -A 17 0A 30 10,-2.1 10,-1.9 -2,-0.1 2,-0.4 -0.977 23.2-141.5-158.0 164.6 45.4 20.1 3.5 8 10 A T E -A 16 0A 86 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.987 11.5-154.3-133.3 140.9 43.6 19.4 6.8 9 11 A L E -A 15 0A 4 6,-2.5 6,-2.8 -2,-0.4 271,-0.1 -0.968 8.2-148.3-117.6 133.1 41.1 21.6 8.6 10 12 A K - 0 0 86 -2,-0.4 269,-3.2 269,-0.3 -2,-0.0 -0.895 19.5-125.3-105.7 119.6 40.6 21.4 12.4 11 13 A P B D 278 0B 63 0, 0.0 267,-0.3 0, 0.0 266,-0.1 -0.251 360.0 360.0 -58.6 147.4 37.2 22.1 13.7 12 14 A V 0 0 76 265,-2.2 443,-0.1 264,-0.1 442,-0.1 -0.166 360.0 360.0 -65.8 360.0 37.0 24.8 16.4 13 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 14 25 A A 0 0 103 0, 0.0 2,-0.4 0, 0.0 -4,-0.2 0.000 360.0 360.0 360.0 162.0 40.1 16.9 11.6 15 26 A R E -A 9 0A 28 -6,-2.8 -6,-2.5 22,-0.0 2,-0.4 -0.944 360.0-148.2-122.0 141.9 39.0 17.1 8.0 16 27 A E E +A 8 0A 114 -2,-0.4 2,-0.3 -8,-0.2 -8,-0.2 -0.835 30.3 136.7-110.1 144.0 40.9 16.3 4.8 17 28 A G E -A 7 0A 1 -10,-1.9 -10,-2.1 -2,-0.4 2,-0.3 -0.925 36.1-126.0-163.6 179.8 40.6 17.9 1.4 18 29 A V E -AC 6 34A 3 16,-1.9 16,-1.8 -2,-0.3 2,-0.3 -0.985 12.1-132.0-140.8 149.1 42.8 19.1 -1.4 19 30 A L E -AC 5 33A 4 -14,-3.0 -14,-1.9 -2,-0.3 2,-0.4 -0.753 30.3-142.1 -93.6 150.0 43.1 22.4 -3.3 20 31 A L E -AC 4 32A 2 12,-3.3 12,-1.8 -2,-0.3 2,-0.5 -0.940 13.9-160.6-121.2 141.2 43.2 21.9 -7.1 21 32 A K E -AC 3 31A 50 -18,-2.5 -18,-2.6 -2,-0.4 2,-0.4 -0.984 18.4-169.0-117.2 117.2 45.2 23.8 -9.8 22 33 A V E -AC 2 30A 6 8,-2.7 8,-2.3 -2,-0.5 2,-0.4 -0.912 4.6-165.7-113.5 136.4 43.6 23.3 -13.2 23 34 A E E - C 0 29A 67 -22,-2.5 6,-0.2 -2,-0.4 2,-0.2 -0.967 4.7-162.0-124.6 136.0 45.2 24.3 -16.5 24 35 A W > - 0 0 70 4,-2.9 3,-1.1 -2,-0.4 -2,-0.0 -0.552 33.5-104.0-109.5 175.2 43.6 24.6 -19.9 25 36 A N T 3 S+ 0 0 171 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.954 113.0 65.8 -62.4 -53.0 44.7 24.7 -23.6 26 37 A D T 3 S- 0 0 91 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.398 122.3-102.9 -54.3 7.1 44.3 28.4 -24.0 27 38 A G S < S+ 0 0 58 -3,-1.1 2,-0.2 1,-0.3 -1,-0.2 0.541 79.6 134.0 82.9 7.1 47.1 28.8 -21.5 28 39 A L - 0 0 21 2,-0.0 -4,-2.9 47,-0.0 2,-0.3 -0.604 31.8-172.6 -92.4 152.3 44.8 29.7 -18.5 29 40 A Y E +C 23 0A 114 43,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.994 5.9 173.0-142.9 145.6 45.0 28.2 -15.0 30 41 A G E -C 22 0A 0 -8,-2.3 -8,-2.7 -2,-0.3 2,-0.3 -0.913 21.1-122.5-145.9 173.5 42.8 28.5 -12.0 31 42 A F E +C 21 0A 9 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.892 26.9 159.4-125.8 151.6 42.3 27.2 -8.5 32 43 A A E -C 20 0A 0 -12,-1.8 -12,-3.3 -2,-0.3 2,-0.3 -0.944 31.7-110.3-156.4 172.8 39.4 25.5 -6.6 33 44 A D E -C 19 0A 10 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.805 12.3-161.9-113.9 153.0 38.7 23.4 -3.5 34 45 A L E +C 18 0A 0 -16,-1.8 -16,-1.9 -2,-0.3 27,-0.1 -0.945 21.1 163.4-132.7 108.5 37.6 19.8 -3.2 35 46 A H - 0 0 2 -2,-0.4 -18,-0.1 -18,-0.2 2,-0.1 -0.825 19.2-159.5-134.4 95.0 36.2 19.0 0.2 36 47 A P - 0 0 3 0, 0.0 -20,-0.1 0, 0.0 9,-0.1 -0.388 8.6-157.4 -72.8 149.5 34.1 15.8 0.5 37 48 A W > > + 0 0 32 1,-0.1 3,-2.2 6,-0.1 5,-1.7 -0.777 13.4 176.3-127.2 81.5 31.6 15.2 3.3 38 49 A P G > 5S+ 0 0 63 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.813 79.9 67.4 -55.0 -31.0 31.2 11.4 3.5 39 50 A E G 3 5S+ 0 0 122 1,-0.3 -2,-0.0 2,-0.1 0, 0.0 0.760 103.3 44.8 -62.0 -24.6 29.0 12.0 6.5 40 51 A L G < 5S- 0 0 97 -3,-2.2 -1,-0.3 2,-0.0 -3,-0.0 0.330 134.6 -85.7-101.7 5.3 26.5 13.6 4.1 41 52 A G T < 5S+ 0 0 66 -3,-1.7 -2,-0.1 1,-0.3 2,-0.1 0.437 82.2 136.1 108.5 -1.3 26.8 10.9 1.5 42 53 A D < - 0 0 24 -5,-1.7 -1,-0.3 1,-0.1 2,-0.2 -0.409 61.5-105.3 -76.8 157.8 29.8 12.0 -0.6 43 54 A L - 0 0 68 1,-0.1 -6,-0.1 -2,-0.1 -1,-0.1 -0.529 51.5 -94.7 -75.2 150.3 32.5 9.5 -1.6 44 55 A S > - 0 0 23 -2,-0.2 4,-2.7 1,-0.1 5,-0.2 -0.106 30.1-108.1 -62.0 166.4 35.6 10.0 0.5 45 56 A L H > S+ 0 0 17 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.934 121.8 51.2 -61.2 -45.9 38.5 12.2 -0.7 46 57 A E H > S+ 0 0 115 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.910 113.1 45.4 -58.7 -42.8 40.6 9.1 -1.3 47 58 A E H > S+ 0 0 90 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.876 110.4 51.6 -71.3 -39.4 37.9 7.5 -3.4 48 59 A Q H X S+ 0 0 2 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.940 115.3 42.1 -64.0 -44.3 37.0 10.5 -5.5 49 60 A L H X S+ 0 0 15 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.884 113.9 52.6 -68.9 -38.0 40.6 11.1 -6.5 50 61 A S H X S+ 0 0 68 -4,-2.1 4,-1.2 -5,-0.3 -2,-0.2 0.930 111.4 46.8 -61.6 -44.9 41.1 7.3 -7.0 51 62 A D H X>S+ 0 0 16 -4,-2.8 5,-2.0 1,-0.2 4,-0.8 0.874 106.0 59.5 -63.6 -39.8 38.1 7.3 -9.3 52 63 A L H ><5S+ 0 0 7 -4,-2.1 3,-1.0 1,-0.3 -1,-0.2 0.898 102.9 51.5 -56.4 -43.7 39.4 10.4 -11.1 53 64 A R H 3<5S+ 0 0 131 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.868 106.4 55.8 -62.2 -34.6 42.5 8.5 -12.1 54 65 A M H 3<5S- 0 0 131 -4,-1.2 -1,-0.3 2,-0.2 -2,-0.2 0.662 127.3-101.7 -71.4 -17.0 40.2 5.7 -13.4 55 66 A G T <<5S+ 0 0 61 -3,-1.0 2,-0.4 -4,-0.8 -3,-0.2 0.322 84.5 118.4 113.7 -9.0 38.5 8.3 -15.6 56 67 A R < - 0 0 127 -5,-2.0 2,-0.5 -6,-0.1 -1,-0.4 -0.785 45.3-158.3 -97.3 137.5 35.3 9.0 -13.7 57 68 A M - 0 0 66 -2,-0.4 -8,-0.1 -3,-0.1 -9,-0.0 -0.951 12.4-136.3-116.2 121.8 34.6 12.5 -12.4 58 69 A T > - 0 0 22 -2,-0.5 4,-2.3 -10,-0.2 5,-0.2 -0.346 27.2-113.9 -69.3 158.0 32.2 13.1 -9.5 59 70 A T H > S+ 0 0 90 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.846 119.6 58.7 -62.3 -30.2 29.8 16.0 -9.9 60 71 A Q H > S+ 0 0 5 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.913 106.9 44.7 -65.3 -42.0 31.7 17.6 -7.0 61 72 A I H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.892 109.3 56.8 -69.0 -36.9 34.9 17.5 -8.9 62 73 A E H X S+ 0 0 101 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.894 108.4 47.9 -59.3 -39.2 33.1 18.8 -12.0 63 74 A Q H X S+ 0 0 16 -4,-2.1 4,-2.8 156,-0.2 5,-0.2 0.885 107.3 55.2 -68.7 -38.7 32.1 21.7 -9.9 64 75 A S H X S+ 0 0 2 -4,-2.0 4,-2.5 155,-0.2 -2,-0.2 0.909 111.0 46.0 -59.8 -39.8 35.6 22.2 -8.6 65 76 A I H X S+ 0 0 31 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.915 111.2 51.1 -68.1 -44.1 36.7 22.4 -12.3 66 77 A W H X S+ 0 0 75 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.895 113.8 45.5 -59.6 -42.5 33.9 24.8 -13.2 67 78 A L H X S+ 0 0 6 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.920 109.3 54.5 -68.3 -43.3 34.9 27.0 -10.3 68 79 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -37,-0.2 0.847 106.2 54.3 -59.2 -32.8 38.6 26.8 -11.2 69 80 A R H X S+ 0 0 67 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.928 106.9 48.9 -67.6 -44.2 37.7 28.0 -14.7 70 81 A R H X S+ 0 0 39 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.936 112.6 49.4 -58.8 -45.8 35.9 31.1 -13.3 71 82 A D H X S+ 0 0 0 -4,-2.5 4,-2.4 -40,-0.2 -1,-0.2 0.898 109.4 53.6 -58.9 -42.1 39.0 31.7 -11.2 72 83 A A H X S+ 0 0 2 -4,-2.3 4,-1.9 2,-0.2 -43,-0.3 0.930 107.9 46.9 -60.6 -50.4 41.2 31.3 -14.3 73 84 A L H X S+ 0 0 75 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.906 113.3 50.5 -60.7 -41.5 39.4 33.8 -16.4 74 85 A L H <>S+ 0 0 26 -4,-2.1 5,-2.5 1,-0.2 4,-0.4 0.910 107.6 50.9 -64.2 -44.5 39.5 36.4 -13.6 75 86 A R H ><5S+ 0 0 31 -4,-2.4 3,-0.8 3,-0.2 -1,-0.2 0.888 108.9 55.7 -60.8 -35.2 43.2 36.0 -12.9 76 87 A K H 3<5S+ 0 0 149 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.949 113.6 37.0 -61.5 -51.1 43.7 36.5 -16.6 77 88 A E T 3<5S- 0 0 121 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.332 113.8-119.6 -84.5 8.7 41.8 39.9 -16.6 78 89 A K T < 5 + 0 0 170 -3,-0.8 2,-0.3 -4,-0.4 -3,-0.2 0.892 68.3 132.0 54.7 47.2 43.3 40.7 -13.2 79 90 A K < - 0 0 107 -5,-2.5 222,-3.2 -6,-0.1 2,-0.3 -0.823 54.7-121.1-123.2 163.0 39.9 41.0 -11.5 80 91 A H B > -e 301 0C 1 220,-0.3 3,-1.4 -2,-0.3 222,-0.2 -0.755 26.6-116.1-102.8 151.9 38.5 39.5 -8.2 81 92 A V T 3 S+ 0 0 12 220,-2.9 221,-0.1 -2,-0.3 4,-0.1 0.735 114.8 60.8 -59.5 -21.8 35.5 37.2 -8.1 82 93 A F T > S+ 0 0 16 219,-0.3 3,-1.8 2,-0.1 -1,-0.3 0.767 80.1 105.8 -76.1 -26.5 33.7 39.9 -6.1 83 94 A D T < S+ 0 0 67 -3,-1.4 3,-0.1 1,-0.3 -4,-0.0 -0.281 88.6 11.9 -58.6 134.0 34.0 42.5 -8.9 84 95 A G T 3 S+ 0 0 69 1,-0.3 -1,-0.3 177,-0.0 -2,-0.1 0.180 107.0 110.2 85.1 -18.9 30.7 43.2 -10.7 85 96 A G S < S- 0 0 24 -3,-1.8 2,-0.5 -4,-0.1 -1,-0.3 -0.338 70.8-115.8 -85.6 168.6 28.8 41.3 -8.0 86 97 A E - 0 0 84 171,-2.1 174,-0.2 170,-0.1 175,-0.2 -0.897 34.3-108.8-105.7 134.7 26.4 42.7 -5.5 87 98 A K - 0 0 128 -2,-0.5 2,-0.4 173,-0.1 206,-0.0 -0.260 38.8-165.2 -59.8 145.5 27.3 42.4 -1.8 88 99 A I - 0 0 10 206,-0.2 206,-0.4 204,-0.1 2,-0.2 -0.993 16.2-125.4-138.9 142.8 25.2 39.9 0.1 89 100 A K - 0 0 45 -2,-0.4 181,-1.9 204,-0.1 2,-0.3 -0.596 21.7-146.1 -85.6 148.1 24.6 39.2 3.8 90 101 A N B -f 270 0D 0 202,-1.9 24,-0.3 -2,-0.2 25,-0.3 -0.790 18.3-113.6-109.6 154.2 25.1 35.7 5.2 91 102 A N - 0 0 11 179,-2.1 2,-0.5 -2,-0.3 182,-0.2 -0.369 28.8-112.5 -81.3 165.5 23.1 34.1 8.0 92 103 A Y E -g 116 0E 39 23,-2.7 25,-2.6 -2,-0.1 2,-0.6 -0.892 25.4-137.8 -99.3 126.1 24.6 33.3 11.4 93 104 A L E -g 117 0E 59 -2,-0.5 2,-0.6 180,-0.3 25,-0.2 -0.764 18.3-156.9 -86.5 118.7 24.8 29.6 12.0 94 105 A L E -g 118 0E 3 23,-2.6 25,-0.7 -2,-0.6 2,-0.5 -0.862 2.2-157.9-102.4 119.3 23.8 28.9 15.6 95 106 A S > - 0 0 45 -2,-0.6 3,-0.8 23,-0.1 23,-0.0 -0.824 16.6-141.0 -96.9 126.1 25.0 25.6 17.2 96 107 A H T 3 S+ 0 0 32 -2,-0.5 -1,-0.1 1,-0.3 4,-0.1 0.404 94.5 81.7 -65.0 5.7 23.0 24.4 20.2 97 108 A F T 3 S+ 0 0 186 2,-0.1 2,-0.4 1,-0.1 -1,-0.3 0.002 82.2 75.7 -98.4 26.8 26.3 23.4 21.7 98 109 A Q S < S- 0 0 43 -3,-0.8 2,-0.7 3,-0.0 384,-0.1 -0.961 86.8-122.7-141.7 118.4 26.7 27.0 22.9 99 110 A D - 0 0 147 -2,-0.4 2,-1.0 382,-0.2 -2,-0.1 -0.473 32.4-124.0 -64.0 108.1 24.7 28.6 25.8 100 111 A L - 0 0 41 -2,-0.7 -1,-0.1 -4,-0.1 3,-0.1 -0.361 27.7-144.4 -57.2 94.2 22.9 31.5 24.1 101 112 A K > - 0 0 67 -2,-1.0 3,-2.0 1,-0.1 4,-0.4 -0.363 26.5-100.5 -61.5 137.9 24.2 34.3 26.4 102 113 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.359 109.3 25.0 -61.6 140.5 21.5 37.0 26.9 103 114 A G T 3> S+ 0 0 34 -3,-0.1 4,-1.2 375,-0.0 -2,-0.1 0.318 89.5 109.1 89.0 -10.1 22.1 40.0 24.7 104 115 A F H X> S+ 0 0 5 -3,-2.0 4,-2.0 2,-0.2 3,-0.6 0.940 74.9 54.1 -64.8 -46.9 24.0 38.0 22.1 105 116 A L H 3> S+ 0 0 17 -4,-0.4 4,-2.7 1,-0.3 -1,-0.2 0.876 108.2 51.7 -54.3 -37.0 21.2 38.1 19.5 106 117 A D H 3> S+ 0 0 80 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.825 105.3 56.9 -68.4 -29.8 21.4 41.9 20.0 107 118 A G H X>S+ 0 0 12 -4,-2.0 5,-1.7 2,-0.2 3,-0.5 0.936 113.1 51.7 -71.9 -47.9 24.4 40.0 16.0 109 120 A K H ><5S+ 0 0 69 -4,-2.7 3,-1.0 1,-0.2 -2,-0.2 0.867 106.4 53.1 -58.9 -40.4 21.6 42.3 15.0 110 121 A N H 3<5S+ 0 0 117 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.803 106.6 53.7 -67.2 -28.6 23.6 45.5 15.7 111 122 A E H <<5S- 0 0 84 -4,-0.8 -1,-0.2 -3,-0.5 -2,-0.2 0.524 130.7 -89.0 -83.8 -6.0 26.4 44.3 13.5 112 123 A G T <<5S+ 0 0 16 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.1 0.187 77.2 140.6 123.3 -19.7 24.1 43.7 10.5 113 124 A Y < + 0 0 32 -5,-1.7 -1,-0.3 1,-0.1 -22,-0.1 -0.233 17.4 171.5 -59.2 143.8 22.9 40.1 10.8 114 125 A N + 0 0 54 -24,-0.3 26,-2.9 1,-0.2 2,-0.4 0.569 60.0 47.8-121.7 -27.3 19.2 39.5 9.9 115 126 A T E - 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