==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 21-FEB-12 4DTH . COMPND 2 MOLECULE: VGRG PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR E.DURAND,G.AUDOLY,E.DERREZ,S.SPINELLI,M.ORTIZ-LOMBARDIA,E.CA . 356 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16901.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 236 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 19.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 0.3 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 . 19 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 0 0 2 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 4 1 3 2 2 2 1 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 . 0 1 0 0 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 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 0 A A 0 0 120 0, 0.0 134,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 102.5 48.7 80.3 13.3 2 1 A T - 0 0 27 32,-0.1 32,-0.1 1,-0.1 46,-0.1 -0.700 360.0-112.0 -78.6 126.9 46.3 83.4 13.0 3 2 A P - 0 0 53 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.276 30.3-113.8 -61.1 148.2 43.8 83.1 16.0 4 3 A D - 0 0 142 1,-0.1 3,-0.1 -3,-0.0 79,-0.0 -0.464 41.4 -86.7 -76.0 157.6 40.2 82.4 15.1 5 4 A F - 0 0 81 -2,-0.1 -1,-0.1 1,-0.1 78,-0.0 -0.384 44.8-107.8 -60.6 139.1 37.6 85.0 15.7 6 5 A P - 0 0 60 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.363 29.8-160.3 -59.7 147.2 36.1 84.9 19.2 7 6 A T + 0 0 59 1,-0.1 319,-2.8 318,-0.1 2,-0.4 0.667 62.2 70.9-105.6 -25.8 32.5 83.5 18.8 8 7 A H E +a 326 0A 26 317,-0.2 319,-0.2 319,-0.0 -1,-0.1 -0.853 48.6 168.3-106.3 134.6 30.9 84.7 22.1 9 8 A F E -a 327 0A 21 317,-1.8 319,-0.9 -2,-0.4 4,-0.1 -0.978 37.5-130.3-133.9 144.5 29.9 88.2 23.2 10 9 A P S S- 0 0 43 0, 0.0 318,-0.9 0, 0.0 2,-0.1 0.889 90.7 -12.5 -61.5 -37.0 27.7 89.3 26.1 11 10 A K S S- 0 0 106 1,-0.3 -2,-0.1 316,-0.2 317,-0.1 -0.373 115.1 -13.6-136.2-147.6 25.6 91.6 23.9 12 11 A S - 0 0 12 -2,-0.1 75,-2.1 74,-0.1 76,-0.4 -0.282 62.5-158.2 -64.9 144.6 25.8 93.0 20.3 13 12 A S E -CD 86 167B 11 154,-2.3 154,-2.7 73,-0.3 2,-0.4 -0.853 6.5-155.5-124.5 160.4 29.1 92.8 18.5 14 13 A I E -CD 85 166B 5 71,-2.6 71,-2.1 -2,-0.3 2,-0.3 -1.000 8.7-179.5-141.2 139.7 30.9 94.6 15.6 15 14 A G E - D 0 165B 13 150,-2.6 150,-2.9 -2,-0.4 2,-0.3 -0.903 13.9-150.0-128.9 155.1 33.6 93.7 13.1 16 15 A I E - D 0 164B 10 -2,-0.3 66,-2.6 148,-0.2 2,-0.4 -0.957 6.1-156.4-131.3 150.9 35.1 95.8 10.3 17 16 A E E -ED 81 163B 43 146,-2.3 146,-2.1 -2,-0.3 2,-0.4 -0.987 14.3-176.8-125.2 130.9 36.6 95.1 6.9 18 17 A N E -ED 80 162B 0 62,-2.3 62,-3.0 -2,-0.4 2,-0.4 -0.863 12.0-157.2-140.9 100.9 39.0 97.7 5.4 19 18 A E E -E 79 0B 49 142,-3.0 139,-0.4 -2,-0.4 60,-0.2 -0.622 21.4-136.6 -79.5 129.3 40.5 97.3 2.0 20 19 A L - 0 0 7 58,-3.1 58,-0.4 -2,-0.4 2,-0.3 -0.607 9.4-149.0 -88.8 148.8 43.8 99.3 1.6 21 20 A A B S+O 156 0C 46 135,-2.4 135,-1.9 -2,-0.2 3,-0.1 -0.884 72.2 44.4-112.0 147.4 44.8 101.5 -1.4 22 21 A G S S+ 0 0 23 -2,-0.3 121,-2.7 1,-0.2 2,-0.3 0.290 105.6 43.5 108.8 -9.0 48.4 102.1 -2.6 23 22 A L E -F 142 0B 5 119,-0.3 55,-0.4 -3,-0.2 2,-0.3 -0.958 57.5-146.0-153.5 172.7 49.8 98.5 -2.4 24 23 A V E -F 141 0B 2 117,-2.6 117,-2.4 -2,-0.3 2,-0.4 -0.923 14.3-134.2-137.0 162.9 49.3 94.8 -3.1 25 24 A V E -FG 140 76B 0 51,-2.7 51,-2.7 -2,-0.3 2,-0.4 -0.948 18.0-157.2-113.4 137.6 50.3 91.5 -1.5 26 25 A A E +FG 139 75B 2 113,-2.5 113,-1.8 -2,-0.4 49,-0.2 -0.960 22.0 160.5-117.3 135.6 51.7 88.8 -3.7 27 26 A M E - G 0 74B 0 47,-2.3 47,-3.0 -2,-0.4 31,-0.2 -0.966 45.9 -75.4-144.9 162.0 51.5 85.1 -2.5 28 27 A P > - 0 0 22 0, 0.0 3,-1.2 0, 0.0 45,-0.2 -0.198 64.7 -88.1 -56.6 153.0 51.7 81.6 -4.0 29 28 A A T 3 S+ 0 0 49 42,-0.3 44,-0.1 1,-0.2 42,-0.0 -0.303 113.6 19.3 -61.5 146.8 48.5 80.5 -5.9 30 29 A N T 3 S+ 0 0 168 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.692 90.5 156.8 61.3 25.1 45.8 78.8 -3.7 31 30 A S < - 0 0 17 -3,-1.2 -1,-0.2 1,-0.1 4,-0.1 -0.350 52.0 -90.5 -70.9 158.7 47.4 80.4 -0.5 32 31 A A - 0 0 67 2,-0.1 -1,-0.1 1,-0.1 19,-0.1 -0.360 33.4-120.8 -67.7 151.6 45.3 80.9 2.7 33 32 A Q S S+ 0 0 107 17,-0.1 18,-2.0 -3,-0.1 2,-0.3 0.881 94.3 71.9 -63.2 -39.7 43.6 84.3 2.9 34 33 A K E +H 50 0B 74 16,-0.2 16,-0.2 1,-0.1 -2,-0.1 -0.641 45.1 162.8 -83.8 130.3 45.3 85.2 6.2 35 34 A F E - 0 0 0 14,-2.5 100,-2.0 -2,-0.3 99,-1.3 0.421 66.3 -25.8-121.5 -4.4 49.0 86.1 6.2 36 35 A G E -HI 49 133B 0 13,-1.1 13,-2.9 97,-0.3 -1,-0.3 -0.984 52.9-133.2 177.8-176.5 49.3 87.8 9.5 37 36 A Y E -HI 48 132B 28 95,-2.4 95,-3.0 11,-0.3 2,-0.4 -0.981 12.7-130.6-156.9 160.1 47.7 89.8 12.3 38 37 A V E +HI 47 131B 0 9,-2.7 8,-2.7 -2,-0.3 9,-1.7 -0.970 28.3 178.1-116.4 131.8 48.1 92.8 14.5 39 38 A K E -HI 45 130B 47 91,-2.6 91,-2.6 -2,-0.4 6,-0.2 -0.856 33.3-101.2-125.8 165.5 47.7 92.5 18.3 40 39 A S E > - I 0 129B 4 4,-2.5 3,-2.0 -2,-0.3 89,-0.2 -0.446 40.5-107.7 -77.1 162.2 48.1 94.9 21.2 41 40 A A T 3 S+ 0 0 46 87,-1.7 -1,-0.1 1,-0.3 88,-0.1 0.814 122.8 63.6 -59.0 -28.1 51.3 94.6 23.3 42 41 A Q T 3 S- 0 0 157 86,-0.3 -1,-0.3 2,-0.1 87,-0.1 0.581 124.4-105.7 -70.0 -14.6 49.0 93.1 26.0 43 42 A G S < S+ 0 0 43 -3,-2.0 2,-0.5 1,-0.3 -2,-0.1 0.359 71.3 143.3 104.1 -1.3 48.3 90.2 23.5 44 43 A D - 0 0 104 1,-0.1 -4,-2.5 -5,-0.0 -1,-0.3 -0.619 52.6-125.1 -75.0 120.6 44.7 91.1 22.4 45 44 A A E +H 39 0B 25 -2,-0.5 -6,-0.3 -6,-0.2 3,-0.1 -0.481 33.5 174.8 -66.7 124.3 44.2 90.2 18.7 46 45 A L E - 0 0 4 -8,-2.7 37,-2.3 1,-0.3 2,-0.3 0.836 55.4 -15.3-101.1 -47.3 43.0 93.4 16.9 47 46 A F E -HJ 38 82B 0 -9,-1.7 -9,-2.7 35,-0.3 -1,-0.3 -0.992 56.3-119.9-158.6 158.6 42.8 92.6 13.2 48 47 A M E -HJ 37 81B 3 33,-3.3 33,-2.0 -2,-0.3 2,-0.6 -0.729 19.0-133.3 -99.4 150.6 43.9 90.2 10.5 49 48 A L E +HJ 36 80B 0 -13,-2.9 -14,-2.5 -2,-0.3 -13,-1.1 -0.908 40.8 171.2-100.4 118.4 46.1 90.9 7.4 50 49 A T E -HJ 34 79B 10 29,-1.8 29,-2.6 -2,-0.6 2,-0.3 -0.935 38.2-119.0-130.2 158.0 44.4 89.3 4.5 51 50 A K E + J 0 78B 14 -18,-2.0 27,-0.2 -2,-0.3 3,-0.1 -0.643 39.5 166.6 -84.8 148.9 44.5 89.0 0.7 52 51 A D E + 0 0 40 25,-2.3 2,-0.5 1,-0.3 -1,-0.1 0.443 47.6 31.2-128.1 -91.6 41.3 90.3 -0.9 53 52 A M E S- 0 0 95 1,-0.1 24,-1.9 2,-0.0 2,-0.3 -0.693 75.6-123.8 -85.2 125.0 40.7 91.1 -4.6 54 53 A N E - J 0 76B 87 -2,-0.5 22,-0.3 22,-0.2 3,-0.1 -0.495 27.3-178.1 -67.3 123.0 42.8 89.1 -7.1 55 54 A Q E - 0 0 98 20,-3.0 21,-0.2 1,-0.4 -1,-0.1 0.059 50.8 -87.7-110.3 20.5 44.8 91.6 -9.3 56 55 A G E - 0 0 26 19,-0.5 19,-3.3 2,-0.0 -1,-0.4 -0.227 66.1 -31.0 99.2 171.8 46.5 89.1 -11.6 57 56 A S E - J 0 74B 77 17,-0.3 2,-0.4 -3,-0.1 17,-0.3 -0.282 62.9-118.5 -64.2 144.5 49.6 86.9 -11.6 58 57 A Y - 0 0 7 15,-3.0 2,-0.5 -31,-0.2 15,-0.2 -0.740 23.5-167.4 -88.2 134.6 52.7 88.3 -9.9 59 58 A Q - 0 0 135 -2,-0.4 12,-0.0 86,-0.3 15,-0.0 -0.986 23.0-130.1-123.7 114.5 55.9 89.0 -11.9 60 59 A R - 0 0 43 -2,-0.5 5,-0.1 1,-0.1 88,-0.1 -0.496 34.8-109.7 -60.3 121.2 59.0 89.7 -9.8 61 60 A P > - 0 0 8 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.322 22.9-127.4 -54.9 133.3 60.5 92.9 -11.3 62 61 A P G > S+ 0 0 106 0, 0.0 3,-1.5 0, 0.0 -2,-0.1 0.851 108.7 59.9 -54.1 -33.8 63.8 91.9 -13.1 63 62 A S G 3 S+ 0 0 97 1,-0.3 -3,-0.0 3,-0.0 0, 0.0 0.548 106.6 48.8 -70.2 -8.3 65.8 94.5 -11.2 64 63 A L G < S+ 0 0 52 -3,-2.1 -1,-0.3 -4,-0.0 -4,-0.0 0.143 75.0 147.4-117.2 15.9 64.8 92.7 -7.9 65 64 A Q < + 0 0 165 -3,-1.5 0, 0.0 1,-0.1 0, 0.0 -0.307 15.7 171.6 -53.3 128.2 65.7 89.1 -9.1 66 65 A D - 0 0 47 2,-0.2 -1,-0.1 0, 0.0 3,-0.1 0.150 55.2-101.8-131.4 13.4 66.8 87.4 -5.8 67 66 A G S S+ 0 0 85 1,-0.3 2,-0.2 0, 0.0 -2,-0.1 0.479 83.2 130.5 74.5 4.2 67.2 83.7 -6.9 68 67 A K - 0 0 139 1,-0.0 2,-0.6 2,-0.0 -1,-0.3 -0.583 62.9-113.6 -92.0 152.9 63.9 83.0 -5.2 69 68 A N + 0 0 96 -2,-0.2 -1,-0.0 1,-0.1 0, 0.0 -0.764 38.8 161.4 -88.2 118.6 60.9 81.1 -6.7 70 69 A Y > + 0 0 27 -2,-0.6 3,-1.6 3,-0.1 -12,-0.2 0.002 24.8 155.4-120.6 24.0 57.8 83.2 -7.3 71 70 A Q T 3 S- 0 0 133 1,-0.3 -42,-0.3 -12,-0.0 -12,-0.1 -0.331 70.6 -2.2 -62.7 129.1 56.3 80.7 -9.8 72 71 A N T 3 S+ 0 0 125 1,-0.2 -1,-0.3 -14,-0.1 -43,-0.1 0.415 91.8 156.6 69.3 6.8 52.5 80.9 -10.1 73 72 A W < - 0 0 11 -3,-1.6 -15,-3.0 -15,-0.2 2,-0.3 -0.280 28.9-147.7 -62.5 144.2 52.3 83.6 -7.4 74 73 A Q E -GJ 27 57B 38 -47,-3.0 -47,-2.3 -17,-0.3 2,-0.3 -0.882 5.1-132.1-116.4 147.4 49.2 85.9 -7.5 75 74 A T E +G 26 0B 6 -19,-3.3 -20,-3.0 -2,-0.3 -19,-0.5 -0.781 29.2 173.6 -98.2 141.3 48.7 89.6 -6.6 76 75 A H E -GJ 25 54B 14 -51,-2.7 -51,-2.7 -2,-0.3 -22,-0.2 -0.978 35.1-106.6-140.5 157.2 45.8 90.7 -4.4 77 76 A T E - 0 0 13 -24,-1.9 -25,-2.3 -2,-0.3 2,-0.5 -0.376 42.9-114.7 -73.1 161.3 44.7 93.9 -2.7 78 77 A V E - J 0 51B 0 -55,-0.4 -58,-3.1 -58,-0.4 2,-0.4 -0.891 29.1-168.4-103.5 130.8 45.2 93.8 1.2 79 78 A E E -EJ 19 50B 17 -29,-2.6 -29,-1.8 -2,-0.5 2,-0.5 -0.982 13.5-146.3-122.1 128.6 42.2 93.9 3.4 80 79 A L E -EJ 18 49B 0 -62,-3.0 -62,-2.3 -2,-0.4 2,-0.5 -0.835 18.5-169.0 -93.8 120.9 42.4 94.5 7.2 81 80 A V E -EJ 17 48B 20 -33,-2.0 -33,-3.3 -2,-0.5 -64,-0.2 -0.962 14.2-136.1-118.1 112.0 39.7 92.5 9.0 82 81 A S E - J 0 47B 4 -66,-2.6 -35,-0.3 -2,-0.5 -36,-0.1 -0.286 15.5-118.2 -68.8 153.1 39.1 93.2 12.7 83 82 A Y - 0 0 5 -37,-2.3 -1,-0.1 1,-0.1 -69,-0.1 -0.754 52.2-102.6 -78.3 128.7 38.6 90.6 15.4 84 83 A P - 0 0 23 0, 0.0 2,-0.3 0, 0.0 -69,-0.2 -0.196 44.5-175.2 -58.3 155.2 35.0 91.5 16.6 85 84 A C E -C 14 0B 8 -71,-2.1 -71,-2.6 -3,-0.1 2,-0.2 -0.871 39.0 -72.4-139.5 170.8 34.5 93.4 19.8 86 85 A E E > -C 13 0B 62 -2,-0.3 3,-1.7 -73,-0.2 -73,-0.3 -0.500 42.3-129.5 -67.2 135.9 31.5 94.5 21.9 87 86 A M T 3 S+ 0 0 13 -75,-2.1 -1,-0.1 1,-0.3 -74,-0.1 0.796 108.1 45.2 -56.6 -33.9 29.6 97.3 20.1 88 87 A D T 3 S+ 0 0 96 -76,-0.4 2,-1.3 1,-0.1 -1,-0.3 0.234 82.7 108.4 -96.0 11.2 29.6 99.5 23.2 89 88 A D <> - 0 0 59 -3,-1.7 4,-2.2 1,-0.2 5,-0.2 -0.713 45.2-179.8 -91.7 87.3 33.3 98.8 24.0 90 89 A K H > S+ 0 0 180 -2,-1.3 4,-2.7 1,-0.2 -1,-0.2 0.871 77.1 51.4 -53.5 -48.2 34.8 102.3 23.1 91 90 A A H > S+ 0 0 67 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.899 111.7 47.2 -59.9 -44.1 38.4 101.4 24.0 92 91 A A H > S+ 0 0 15 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.894 114.0 47.6 -65.3 -40.5 38.3 98.2 21.8 93 92 A V H X S+ 0 0 12 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.927 115.4 45.6 -64.8 -46.4 36.7 100.1 18.9 94 93 A E H X S+ 0 0 79 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.890 109.4 53.6 -66.0 -42.6 39.3 102.9 19.2 95 94 A T H X S+ 0 0 37 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.892 108.4 51.3 -61.7 -39.2 42.3 100.6 19.5 96 95 A R H X S+ 0 0 26 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.930 112.1 46.0 -62.8 -45.8 41.3 98.8 16.3 97 96 A K H X S+ 0 0 8 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.924 115.6 46.2 -61.3 -47.9 41.0 102.1 14.4 98 97 A Q H X S+ 0 0 71 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.888 112.0 50.7 -63.3 -42.0 44.4 103.3 15.8 99 98 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.872 111.2 49.0 -65.3 -37.7 46.2 100.0 15.0 100 99 A M H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.917 112.4 47.4 -67.8 -42.4 44.9 100.0 11.4 101 100 A L H X S+ 0 0 54 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.900 112.3 50.7 -65.5 -38.7 46.0 103.7 10.9 102 101 A W H X S+ 0 0 38 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.922 109.6 50.3 -62.2 -48.6 49.4 102.8 12.5 103 102 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.895 106.6 55.2 -60.0 -38.0 49.8 99.8 10.1 104 103 A A H X S+ 0 0 4 -4,-2.2 4,-2.0 2,-0.2 51,-0.5 0.910 110.0 46.1 -60.9 -41.5 49.0 102.0 7.1 105 104 A T H X S+ 0 0 86 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.893 112.1 51.2 -67.0 -37.9 51.8 104.3 8.1 106 105 A H H X S+ 0 0 43 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.900 110.2 49.1 -63.2 -41.9 54.1 101.3 8.6 107 106 A F H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.859 105.1 59.1 -63.7 -39.1 53.2 100.0 5.1 108 107 A T H X S+ 0 0 34 -4,-2.0 4,-0.6 1,-0.2 -2,-0.2 0.912 111.3 40.6 -56.6 -44.8 54.0 103.5 3.7 109 108 A T H >X S+ 0 0 72 -4,-1.7 4,-2.1 2,-0.2 3,-0.7 0.908 111.9 58.5 -69.7 -41.4 57.6 103.2 5.0 110 109 A H H 3X S+ 0 0 17 -4,-2.4 4,-2.7 1,-0.3 -2,-0.2 0.890 106.2 45.6 -57.3 -46.1 57.7 99.5 3.9 111 110 A I H 3< S+ 0 0 4 -4,-2.5 39,-0.4 1,-0.2 4,-0.3 0.680 112.4 54.7 -72.6 -16.4 57.0 100.2 0.2 112 111 A D H << S+ 0 0 117 -3,-0.7 -2,-0.2 -4,-0.6 -1,-0.2 0.875 128.5 11.4 -82.3 -40.0 59.6 103.0 0.3 113 112 A Q H < S+ 0 0 135 -4,-2.1 -2,-0.2 1,-0.1 -3,-0.2 0.558 137.0 35.0-117.2 -12.1 62.5 101.0 1.7 114 113 A S S >< S+ 0 0 27 -4,-2.7 3,-1.2 -5,-0.3 26,-0.3 -0.181 74.8 169.3-134.0 38.3 61.6 97.4 1.5 115 114 A N T 3 S+ 0 0 18 -4,-0.3 26,-0.2 1,-0.2 -4,-0.1 -0.291 70.3 15.6 -58.4 136.9 59.5 97.3 -1.7 116 115 A H T 3 S+ 0 0 1 24,-1.9 -1,-0.2 1,-0.3 25,-0.2 0.747 104.3 113.7 67.9 30.1 58.7 93.7 -2.9 117 116 A Q B < S-K 140 0B 85 -3,-1.2 23,-2.0 23,-1.0 -1,-0.3 -0.920 72.7 -98.7-124.8 154.6 59.7 92.2 0.5 118 117 A P - 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0 0 161 -2,-0.4 2,-0.3 3,-0.0 -3,-0.1 -0.829 29.1-167.4 -97.5 90.5 -1.5 77.5 21.3 207 206 A L > - 0 0 23 -2,-1.1 3,-0.5 -5,-0.2 4,-0.1 -0.663 26.6-138.0 -86.4 141.2 2.0 78.6 20.7 208 207 A D T 3 S+ 0 0 118 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.931 102.5 4.0 -58.1 -47.1 4.8 78.1 23.2 209 208 A D T 3> S+ 0 0 79 1,-0.1 4,-2.6 71,-0.1 -1,-0.3 -0.787 72.1 179.8-143.2 88.1 6.2 81.6 22.5 210 209 A K H <> S+ 0 0 137 -3,-0.5 4,-2.2 -2,-0.3 -1,-0.1 0.817 82.7 48.6 -59.8 -36.2 3.9 83.4 20.1 211 210 A E H > S+ 0 0 135 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.882 113.8 46.4 -74.0 -38.5 5.9 86.7 20.0 212 211 A L H > S+ 0 0 30 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.914 113.7 50.1 -66.9 -43.0 9.2 84.8 19.4 213 212 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.908 110.1 49.9 -61.2 -43.6 7.4 82.7 16.7 214 213 A A H X S+ 0 0 7 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.873 111.8 48.6 -63.2 -39.3 6.1 85.9 15.0 215 214 A N H X S+ 0 0 18 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.919 112.8 46.9 -65.6 -46.4 9.6 87.5 15.1 216 215 A V H X S+ 0 0 2 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.918 112.4 51.3 -62.4 -44.0 11.2 84.4 13.5 217 216 A F H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.923 111.2 46.4 -59.2 -48.7 8.4 84.2 10.9 218 217 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -27,-0.4 0.898 115.1 47.4 -61.7 -41.0 8.9 87.9 9.9 219 218 A Y H X S+ 0 0 2 -4,-2.3 4,-2.0 -46,-0.2 -2,-0.2 0.962 118.1 39.1 -63.6 -56.3 12.7 87.5 9.7 220 219 A L H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.921 116.5 50.2 -63.3 -46.8 12.7 84.2 7.7 221 220 A T H X S+ 0 0 0 -4,-2.9 4,-2.9 -5,-0.3 5,-0.2 0.916 109.8 51.9 -59.3 -42.9 9.8 85.3 5.4 222 221 A S H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.3 -1,-0.2 0.914 113.5 44.3 -58.9 -43.7 11.5 88.6 4.7 223 222 A I H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.917 114.6 48.2 -66.0 -46.8 14.7 86.7 3.7 224 223 A Y H X S+ 0 0 2 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.916 114.5 46.0 -61.2 -45.0 12.9 84.1 1.6 225 224 A L H X S+ 0 0 5 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.896 113.3 49.0 -65.4 -42.7 10.8 86.8 -0.2 226 225 A K H X S+ 0 0 27 -4,-2.3 4,-2.8 -5,-0.2 -2,-0.2 0.888 109.8 52.3 -63.4 -40.5 13.9 88.9 -0.9 227 226 A T H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.926 110.9 47.3 -61.3 -44.9 15.8 85.9 -2.2 228 227 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.926 112.2 50.6 -62.3 -42.6 12.9 85.1 -4.6 229 228 A E H X S+ 0 0 86 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.925 114.1 43.9 -59.8 -47.1 12.9 88.9 -5.7 230 229 A L H X S+ 0 0 2 -4,-2.8 4,-3.1 2,-0.2 5,-0.2 0.866 110.6 54.1 -67.7 -38.1 16.7 88.8 -6.3 231 230 A A H X>S+ 0 0 0 -4,-2.7 5,-1.7 2,-0.2 4,-1.0 0.885 114.8 41.9 -62.7 -38.8 16.6 85.5 -8.2 232 231 A K H <5S+ 0 0 105 -4,-2.1 -2,-0.2 3,-0.2 -1,-0.2 0.909 117.6 46.7 -72.0 -46.6 13.9 86.9 -10.5 233 232 A K H <5S+ 0 0 137 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.926 125.7 28.2 -62.0 -49.7 15.7 90.3 -10.8 234 233 A F H <5S- 0 0 22 -4,-3.1 17,-3.1 -5,-0.1 18,-0.5 0.448 104.6-118.2 -96.5 -4.2 19.2 88.9 -11.5 235 234 A G T <5 + 0 0 1 -4,-1.0 2,-0.4 15,-0.3 17,-0.3 0.974 47.2 179.8 64.1 57.5 18.2 85.5 -13.1 236 235 A I < - 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