==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 08-SEP-10 3OS6 . COMPND 2 MOLECULE: ISOCHORISMATE SYNTHASE DHBC; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR M.J.DOMAGALSKI,M.CHRUSZCZ,T.SKARINA,O.ONOPRIYENKO,M.CYMBOROW . 1495 11 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 60127.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1079 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 450 30.1 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 18 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 72 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 110 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 385 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 0.7 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 0 3 2 5 0 4 6 2 2 2 2 4 0 6 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 4 4 6 30 16 10 4 0 0 4 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 4 0 0 0 0 0 0 3 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 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 9 A E >> 0 0 157 0, 0.0 4,-1.4 0, 0.0 3,-1.0 0.000 360.0 360.0 360.0 135.9 5.0 31.0 102.2 2 10 A L H 3> + 0 0 94 1,-0.3 4,-1.8 2,-0.2 3,-0.2 0.862 360.0 65.2 -49.5 -40.4 1.4 31.8 101.0 3 11 A S H 3> S+ 0 0 3 1,-0.2 4,-1.6 2,-0.2 3,-0.4 0.906 102.9 45.9 -50.3 -46.7 2.8 33.1 97.6 4 12 A E H <> S+ 0 0 55 -3,-1.0 4,-1.7 1,-0.2 -1,-0.2 0.847 108.6 56.3 -69.7 -33.7 4.1 29.6 96.7 5 13 A K H X S+ 0 0 51 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.817 103.4 55.2 -66.0 -30.0 0.8 28.0 97.8 6 14 A L H < S+ 0 0 0 -4,-1.8 4,-0.5 -3,-0.4 -1,-0.2 0.896 107.4 49.2 -72.4 -38.1 -1.0 30.3 95.3 7 15 A L H >< S+ 0 0 0 -4,-1.6 3,-0.5 -5,-0.2 -2,-0.2 0.840 112.0 49.3 -63.6 -36.5 1.2 29.1 92.5 8 16 A E H 3< S+ 0 0 99 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.841 109.2 52.3 -71.9 -33.1 0.5 25.5 93.6 9 17 A D T 3< S+ 0 0 54 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.511 78.7 126.0 -81.8 -2.6 -3.3 26.1 93.7 10 18 A Y < - 0 0 5 -3,-0.5 2,-0.3 -4,-0.5 134,-0.1 -0.297 39.0-175.0 -58.4 136.3 -3.4 27.5 90.2 11 19 A K > - 0 0 108 132,-0.1 3,-1.9 133,-0.0 -2,-0.1 -0.954 40.8-111.8-129.1 154.5 -6.0 25.6 88.1 12 20 A T T 3 S+ 0 0 54 -2,-0.3 160,-0.1 1,-0.3 -2,-0.1 0.716 119.4 56.5 -51.6 -25.9 -6.9 25.9 84.4 13 21 A E T 3 S+ 0 0 87 158,-0.1 16,-0.3 150,-0.1 -1,-0.3 0.662 81.0 113.7 -80.8 -20.4 -10.2 27.3 85.6 14 22 A S < - 0 0 0 -3,-1.9 149,-0.3 1,-0.1 14,-0.2 -0.282 62.8-143.6 -62.3 135.0 -8.6 30.2 87.6 15 23 A S S S+ 0 0 4 12,-1.3 148,-1.0 1,-0.3 2,-0.3 0.813 77.1 4.0 -73.5 -30.3 -9.3 33.6 86.1 16 24 A L E -AB 27 162A 0 11,-1.4 11,-3.2 146,-0.2 2,-0.4 -0.899 44.7-176.6-159.1 126.1 -5.9 35.1 86.9 17 25 A F E +AB 26 161A 0 144,-2.0 144,-2.0 -2,-0.3 2,-0.3 -0.986 25.3 171.4-105.9 132.1 -2.6 34.1 88.3 18 26 A F E -AB 25 160A 0 7,-2.5 7,-3.1 -2,-0.4 2,-0.6 -0.906 13.2-175.8-145.0 110.3 -0.4 37.2 88.4 19 27 A A E +AB 24 159A 7 140,-3.1 140,-2.1 -2,-0.3 5,-0.2 -0.958 17.7 163.7-111.0 116.8 3.0 37.3 90.1 20 28 A S - 0 0 5 3,-3.4 69,-0.4 -2,-0.6 3,-0.3 -0.749 54.3 -96.4-123.3 172.8 4.6 40.7 90.2 21 29 A P S S+ 0 0 34 0, 0.0 67,-0.2 0, 0.0 3,-0.1 0.644 124.8 40.6 -67.1 -12.1 7.5 42.3 92.1 22 30 A T S S- 0 0 68 1,-0.3 2,-0.3 65,-0.1 66,-0.3 0.629 125.8 -13.2-106.8 -18.2 4.9 43.7 94.6 23 31 A R - 0 0 60 -3,-0.3 -3,-3.4 64,-0.2 2,-0.4 -0.989 50.8-121.4-170.2 169.2 2.4 40.8 95.0 24 32 A T E -AC 19 86A 0 62,-1.9 62,-2.5 -2,-0.3 2,-0.5 -0.991 27.8-166.7-130.4 124.9 1.0 37.5 93.9 25 33 A I E -AC 18 85A 0 -7,-3.1 -7,-2.5 -2,-0.4 2,-0.5 -0.945 13.7-177.7-115.4 132.2 -2.6 37.2 92.9 26 34 A L E -AC 17 84A 0 58,-2.6 58,-2.6 -2,-0.5 2,-0.5 -0.976 15.9-170.8-122.6 114.9 -4.7 34.1 92.4 27 35 A A E -AC 16 83A 0 -11,-3.2 -11,-1.4 -2,-0.5 -12,-1.3 -0.907 1.8-162.0-114.1 129.3 -8.2 34.9 91.3 28 36 A E E - C 0 82A 33 54,-3.2 54,-1.9 -2,-0.5 53,-1.6 -0.896 43.4 -15.7-117.3 138.8 -11.0 32.4 91.1 29 37 A G S S- 0 0 25 -2,-0.4 2,-0.2 -16,-0.3 -14,-0.1 -0.113 73.7 -85.7 74.8-168.4 -14.4 32.4 89.4 30 38 A E + 0 0 60 50,-0.3 3,-0.2 1,-0.1 -1,-0.1 -0.720 36.5 169.6-148.2 86.4 -16.4 35.2 87.8 31 39 A F S S+ 0 0 35 48,-1.4 381,-2.2 1,-0.3 2,-0.4 0.950 83.2 3.3 -62.4 -46.3 -18.7 37.2 90.0 32 40 A T E -JK 79 411B 0 47,-1.6 47,-3.0 379,-0.2 2,-0.4 -0.995 62.6-163.9-144.2 133.5 -19.1 39.8 87.2 33 41 A T E -JK 78 410B 3 377,-2.3 377,-2.8 -2,-0.4 2,-0.4 -0.976 10.4-167.2-114.2 135.9 -17.9 40.0 83.7 34 42 A V E -JK 77 409B 1 43,-2.5 43,-2.0 -2,-0.4 2,-0.4 -0.989 5.2-176.7-128.8 127.9 -18.0 43.2 81.8 35 43 A K E -JK 76 408B 40 373,-2.7 373,-2.5 -2,-0.4 2,-0.3 -0.965 7.9-176.1-125.4 135.9 -17.5 43.6 78.1 36 44 A H E -JK 75 407B 4 39,-2.9 39,-3.0 -2,-0.4 371,-0.2 -0.993 27.7-144.9-145.3 147.3 -17.5 46.9 76.3 37 45 A H S S+ 0 0 73 369,-2.0 2,-0.5 -2,-0.3 370,-0.1 0.676 86.5 52.4 -84.8 -21.8 -17.3 48.2 72.7 38 46 A E > - 0 0 96 368,-0.2 3,-1.6 1,-0.1 4,-0.4 -0.930 61.8-160.1-130.0 105.2 -15.2 51.4 73.2 39 47 A I G > S+ 0 0 10 32,-0.5 3,-1.5 -2,-0.5 -1,-0.1 0.851 89.1 64.9 -57.2 -32.2 -12.0 51.2 75.1 40 48 A E G 3 S+ 0 0 124 1,-0.3 -1,-0.3 2,-0.1 241,-0.0 0.768 108.0 38.3 -67.6 -28.1 -12.0 54.9 75.8 41 49 A S G <> S+ 0 0 21 -3,-1.6 4,-0.8 1,-0.1 -1,-0.3 0.224 90.9 96.1-104.4 15.3 -15.2 54.7 78.0 42 50 A F H <> S+ 0 0 0 -3,-1.5 4,-3.0 -4,-0.4 5,-0.2 0.891 71.0 64.6 -69.5 -39.0 -14.3 51.4 79.7 43 51 A P H > S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.891 102.1 47.7 -55.5 -41.5 -12.7 52.8 82.9 44 52 A E H > S+ 0 0 103 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.864 112.2 49.0 -69.5 -33.8 -15.9 54.4 84.2 45 53 A L H X S+ 0 0 0 -4,-0.8 4,-2.6 -3,-0.2 5,-0.2 0.954 110.0 52.8 -65.1 -50.1 -17.9 51.3 83.6 46 54 A V H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.918 109.5 48.1 -55.4 -42.0 -15.3 49.3 85.3 47 55 A Q H X S+ 0 0 31 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.894 109.2 53.9 -65.3 -38.1 -15.5 51.6 88.3 48 56 A A H X S+ 0 0 3 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.939 111.4 45.7 -56.9 -43.4 -19.3 51.3 88.3 49 57 A V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.874 111.5 50.9 -72.5 -36.9 -19.0 47.6 88.4 50 58 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 -5,-0.2 -1,-0.2 0.902 109.1 52.2 -66.7 -39.0 -16.3 47.6 91.2 51 59 A R H X S+ 0 0 118 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.907 109.7 49.3 -61.4 -43.3 -18.5 49.9 93.3 52 60 A N H X S+ 0 0 4 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.874 106.9 54.6 -64.7 -40.8 -21.4 47.5 92.9 53 61 A A H X S+ 0 0 7 -4,-2.0 4,-0.6 2,-0.2 5,-0.3 0.845 110.0 47.8 -63.0 -35.1 -19.2 44.5 93.9 54 62 A K H >< S+ 0 0 103 -4,-1.7 3,-2.5 2,-0.2 -2,-0.2 0.974 106.9 54.9 -63.4 -56.2 -18.3 46.3 97.1 55 63 A Q H 3< S+ 0 0 129 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.711 112.5 46.1 -50.9 -32.4 -21.9 47.3 97.9 56 64 A A H 3< S- 0 0 55 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.632 134.8 -50.4 -78.9 -22.6 -22.6 43.6 97.6 57 65 A G S << S+ 0 0 59 -3,-2.5 -3,-0.2 -4,-0.6 -4,-0.1 -0.211 96.9 56.1-167.8-102.7 -19.5 42.5 99.8 58 66 A N - 0 0 92 -5,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.373 64.3-123.1 -79.5 149.7 -15.7 42.9 100.2 59 67 A P S S+ 0 0 94 0, 0.0 -5,-0.1 0, 0.0 -1,-0.1 0.754 98.0 20.9 -71.3 -36.4 -14.2 46.4 100.7 60 68 A N S S- 0 0 50 -6,-0.1 261,-0.1 260,-0.1 -9,-0.1 -0.512 79.7-178.1-134.2 63.8 -11.7 46.8 97.9 61 69 A P - 0 0 5 0, 0.0 259,-1.3 0, 0.0 2,-0.3 -0.101 13.6-142.4 -59.7 162.7 -12.7 44.2 95.1 62 70 A I E -L 319 0B 10 257,-0.2 2,-0.4 18,-0.2 257,-0.2 -0.784 8.5-139.7-126.8 163.3 -10.6 43.9 91.9 63 71 A V E -L 318 0B 0 255,-2.4 255,-1.8 -2,-0.3 2,-0.3 -0.959 24.7-176.0-115.1 150.7 -10.9 43.4 88.2 64 72 A V E +LM 317 78B 2 14,-2.5 14,-3.0 -2,-0.4 2,-0.3 -0.959 21.4 84.5-139.9 155.7 -8.5 41.2 86.3 65 73 A G E -L 316 0B 7 251,-1.8 251,-2.2 -2,-0.3 2,-0.4 -0.943 57.4 -71.6 150.5-164.0 -7.9 40.2 82.8 66 74 A A E -L 315 0B 10 10,-0.3 10,-0.4 -2,-0.3 249,-0.2 -0.974 26.3-158.7-129.7 137.6 -6.3 40.8 79.4 67 75 A L E -L 314 0B 0 247,-3.1 247,-1.3 -2,-0.4 8,-0.1 -0.864 28.2-105.6-112.1 152.6 -7.1 43.2 76.6 68 76 A P - 0 0 11 0, 0.0 242,-0.3 0, 0.0 246,-0.1 -0.244 18.7-116.9 -73.3 162.1 -6.1 42.8 73.0 69 77 A F S S+ 0 0 4 240,-2.5 2,-0.9 242,-0.2 241,-0.1 0.929 101.7 72.6 -54.7 -52.2 -3.4 44.5 70.9 70 78 A D S > S- 0 0 16 239,-0.4 3,-2.3 1,-0.2 -1,-0.1 -0.593 71.3-159.0 -78.0 106.8 -6.0 46.1 68.7 71 79 A R T 3 S+ 0 0 34 -2,-0.9 -32,-0.5 1,-0.3 -1,-0.2 0.540 85.3 67.2 -60.6 -14.5 -7.7 48.9 70.6 72 80 A R T 3 S+ 0 0 143 -34,-0.1 -1,-0.3 -33,-0.1 3,-0.1 0.621 82.6 95.4 -85.5 -14.9 -10.7 48.9 68.4 73 81 A K S < S- 0 0 75 -3,-2.3 -34,-0.2 1,-0.1 -37,-0.0 -0.316 91.3 -86.5 -68.7 158.8 -11.8 45.4 69.6 74 82 A E - 0 0 63 -36,-0.1 2,-0.3 -39,-0.0 -37,-0.2 -0.319 47.5-142.8 -55.7 142.6 -14.3 44.8 72.3 75 83 A V E -J 36 0B 2 -39,-3.0 -39,-2.9 -8,-0.1 2,-0.3 -0.898 18.1-174.5-118.0 151.9 -12.7 44.7 75.7 76 84 A Q E +J 35 0B 45 -10,-0.4 -10,-0.3 -2,-0.3 2,-0.3 -0.999 9.1 171.4-148.5 138.1 -13.4 42.5 78.7 77 85 A L E -J 34 0B 2 -43,-2.0 -43,-2.5 -2,-0.3 2,-0.4 -0.968 20.4-133.5-141.6 164.8 -12.5 42.1 82.3 78 86 A I E -JM 33 64B 17 -14,-3.0 -14,-2.5 -2,-0.3 -45,-0.2 -0.920 7.5-148.2-125.7 135.2 -13.7 40.0 85.2 79 87 A V E -J 32 0B 4 -47,-3.0 -47,-1.6 -2,-0.4 -48,-1.4 -0.902 39.9-134.8 -91.6 115.0 -14.4 40.7 88.9 80 88 A P - 0 0 12 0, 0.0 -50,-0.3 0, 0.0 -51,-0.2 -0.301 9.9-122.7 -75.6 161.5 -13.5 37.4 90.4 81 89 A E S S- 0 0 109 -53,-1.6 2,-0.3 1,-0.3 -52,-0.2 0.885 93.9 -10.1 -69.9 -41.6 -15.5 35.5 93.0 82 90 A Y E -C 28 0A 135 -54,-1.9 -54,-3.2 -53,-0.0 2,-0.4 -0.949 64.0-163.4-155.5 153.5 -12.6 35.6 95.3 83 91 A S E -C 27 0A 40 -2,-0.3 2,-0.5 -56,-0.2 -56,-0.2 -0.971 9.3-152.1-129.8 140.4 -9.0 36.4 95.1 84 92 A R E -C 26 0A 68 -58,-2.6 -58,-2.6 -2,-0.4 2,-0.4 -0.946 17.1-171.1-107.0 138.3 -6.1 35.7 97.4 85 93 A I E +C 25 0A 75 -2,-0.5 -60,-0.2 -60,-0.2 2,-0.2 -0.998 11.9 163.0-132.6 125.5 -3.3 38.2 97.3 86 94 A S E -C 24 0A 17 -62,-2.5 -62,-1.9 -2,-0.4 3,-0.1 -0.631 42.7 -68.9-127.7-173.9 0.0 37.7 99.0 87 95 A E S S- 0 0 143 -64,-0.2 -1,-0.3 -2,-0.2 -64,-0.2 -0.109 72.0 -67.4 -66.8 173.4 3.5 39.1 98.9 88 96 A R - 0 0 81 -66,-0.3 -1,-0.2 -67,-0.2 -85,-0.2 -0.271 65.2 -88.2 -60.3 150.0 5.8 38.7 95.9 89 97 A L - 0 0 26 -69,-0.4 -1,-0.1 -66,-0.3 -87,-0.0 -0.284 35.1-174.2 -59.3 144.9 7.0 35.1 95.2 90 98 A Q - 0 0 115 -3,-0.1 2,-0.2 -89,-0.1 -86,-0.1 -0.536 17.0-177.1-136.9 64.1 10.2 33.9 96.8 91 99 A L 0 0 47 1,-0.2 -2,-0.0 60,-0.1 64,-0.0 -0.483 360.0 360.0 -76.1 135.3 10.7 30.5 95.1 92 100 A D 0 0 145 -2,-0.2 -1,-0.2 0, 0.0 60,-0.0 0.369 360.0 360.0-137.2 360.0 13.7 28.3 96.2 93 ! 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 94 110 A N 0 0 162 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 131.6 8.8 13.2 78.5 95 111 A L - 0 0 48 44,-0.0 2,-0.3 43,-0.0 42,-0.0 -0.712 360.0-136.8 -99.1 141.3 6.7 14.8 75.7 96 112 A T - 0 0 98 -2,-0.3 42,-2.0 2,-0.0 2,-0.4 -0.671 20.9-148.8 -91.8 153.3 7.6 15.1 72.0 97 113 A F E -D 137 0A 59 -2,-0.3 2,-0.4 40,-0.2 40,-0.2 -0.978 12.8-157.5-131.8 137.6 6.9 18.4 70.1 98 114 A E E -D 136 0A 129 38,-3.1 38,-2.4 -2,-0.4 2,-0.4 -0.888 20.9-159.8-103.1 137.4 6.0 19.4 66.5 99 115 A X E -D 135 0A 91 -2,-0.4 36,-0.2 36,-0.2 -2,-0.0 -0.983 12.5-179.2-127.1 138.1 6.9 23.0 65.6 100 116 A T E -D 134 0A 76 34,-2.4 34,-2.4 -2,-0.4 2,-0.4 -0.919 20.5-140.2-140.5 109.1 5.5 25.2 62.8 101 117 A P E -D 133 0A 48 0, 0.0 32,-0.2 0, 0.0 -2,-0.0 -0.551 17.5-141.5 -69.9 121.1 6.5 28.8 62.0 102 118 A V E S+D 132 0A 41 30,-1.5 30,-1.8 -2,-0.4 2,-0.1 -0.929 95.2 17.4-121.5 101.0 3.5 31.0 61.0 103 119 A P S S- 0 0 13 0, 0.0 29,-0.1 0, 0.0 2,-0.1 0.612 103.0-120.7 -77.0-178.7 4.8 32.6 58.8 104 120 A D > - 0 0 78 -2,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.344 36.8 -93.0 -77.3 170.2 8.0 30.9 57.6 105 121 A H H > S+ 0 0 72 1,-0.2 4,-1.1 2,-0.2 -1,-0.1 0.702 123.1 45.2 -64.6 -24.5 11.4 32.7 57.9 106 122 A E H > S+ 0 0 136 2,-0.2 4,-3.7 3,-0.1 3,-0.2 0.951 109.1 52.2 -81.2 -58.3 11.2 34.2 54.3 107 123 A V H > S+ 0 0 70 1,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.833 112.1 50.6 -44.4 -40.5 7.6 35.4 54.3 108 124 A Y H X S+ 0 0 9 -4,-2.0 4,-2.2 2,-0.2 -1,-0.3 0.896 111.4 45.0 -65.8 -45.9 8.5 37.2 57.6 109 125 A X H X S+ 0 0 32 -4,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.856 109.8 56.8 -69.7 -32.4 11.6 38.8 56.0 110 126 A K H X S+ 0 0 47 -4,-3.7 4,-2.1 2,-0.2 -2,-0.2 0.966 108.0 49.1 -52.4 -53.7 9.4 39.6 53.0 111 127 A G H X S+ 0 0 5 -4,-2.3 4,-1.6 -5,-0.2 -2,-0.2 0.908 108.3 51.5 -51.0 -49.8 7.2 41.4 55.5 112 128 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.893 106.5 54.3 -63.1 -39.1 10.1 43.4 57.1 113 129 A K H X S+ 0 0 144 -4,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.957 107.2 50.7 -55.8 -52.2 11.3 44.6 53.7 114 130 A Q H X S+ 0 0 87 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.818 111.0 51.9 -51.0 -35.2 7.8 46.0 53.0 115 131 A G H X S+ 0 0 0 -4,-1.6 4,-1.4 2,-0.2 -2,-0.2 0.938 108.8 45.8 -69.3 -51.0 8.1 47.7 56.4 116 132 A I H >X S+ 0 0 22 -4,-2.7 4,-2.2 1,-0.2 3,-0.7 0.953 111.1 57.1 -54.5 -50.5 11.5 49.3 55.7 117 133 A E H 3X S+ 0 0 117 -4,-3.0 4,-1.1 1,-0.2 -1,-0.2 0.893 106.0 47.6 -44.3 -52.2 10.0 50.4 52.4 118 134 A K H 3<>S+ 0 0 82 -4,-1.7 5,-1.6 1,-0.2 6,-1.1 0.740 110.7 50.2 -72.3 -25.0 7.1 52.2 53.9 119 135 A I H X<5S+ 0 0 17 -4,-1.4 3,-1.5 -3,-0.7 -1,-0.2 0.838 106.4 56.3 -77.2 -35.4 9.2 54.1 56.5 120 136 A K H 3<5S+ 0 0 150 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.760 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