==== 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 06-MAR-12 4E1C . 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) . 16850.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 65.4 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 . 1 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 0.3 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 . 18 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 23.9 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 1 0 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 . 3 2 3 1 2 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 . 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 0 121 0, 0.0 34,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 135.7 48.6 80.4 12.9 2 1 A T - 0 0 22 32,-0.1 32,-0.1 1,-0.1 46,-0.1 -0.610 360.0-112.3 -72.4 127.0 46.1 83.3 12.9 3 2 A P - 0 0 52 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.311 31.2-112.9 -59.6 145.5 43.7 82.9 15.8 4 3 A D - 0 0 140 1,-0.1 3,-0.1 -3,-0.0 79,-0.0 -0.445 43.4 -86.8 -71.3 154.6 40.1 82.2 14.9 5 4 A F - 0 0 77 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.343 46.3-105.9 -58.8 141.3 37.5 84.9 15.7 6 5 A P - 0 0 63 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.453 29.7-157.9 -63.4 144.2 36.1 84.7 19.2 7 6 A T + 0 0 58 318,-0.1 319,-2.6 -3,-0.1 2,-0.4 0.735 63.3 69.9 -96.8 -29.0 32.5 83.4 18.8 8 7 A H E +a 326 0A 41 317,-0.2 319,-0.2 319,-0.0 -1,-0.1 -0.817 47.5 166.2-104.5 135.8 30.8 84.6 22.1 9 8 A F E -a 327 0A 21 317,-1.4 319,-0.8 -2,-0.4 4,-0.1 -0.981 37.8-129.8-139.5 141.9 29.9 88.2 23.2 10 9 A P S S- 0 0 68 0, 0.0 318,-0.7 0, 0.0 2,-0.2 0.862 90.2 -5.7 -60.7 -38.4 27.6 89.2 26.1 11 10 A K S S- 0 0 117 1,-0.3 -2,-0.1 316,-0.1 317,-0.1 -0.426 114.7 -19.2-132.9-155.8 25.6 91.6 24.0 12 11 A S - 0 0 13 -2,-0.2 75,-2.1 74,-0.1 76,-0.3 -0.249 63.1-155.0 -59.8 143.4 25.6 92.9 20.3 13 12 A S E -CD 86 167B 12 154,-2.6 154,-2.6 73,-0.3 2,-0.3 -0.833 8.8-157.4-123.2 160.6 29.0 92.7 18.5 14 13 A I E -CD 85 166B 5 71,-2.5 71,-2.2 -2,-0.3 2,-0.3 -0.999 8.0-179.7-141.9 138.1 30.7 94.4 15.6 15 14 A G E - D 0 165B 14 150,-2.2 150,-3.0 -2,-0.3 2,-0.3 -0.919 14.2-150.9-129.3 153.0 33.5 93.5 13.1 16 15 A I E - D 0 164B 10 -2,-0.3 66,-2.1 148,-0.2 2,-0.4 -0.913 6.1-157.9-127.8 155.7 35.0 95.7 10.4 17 16 A E E -ED 81 163B 40 146,-2.2 146,-2.1 -2,-0.3 2,-0.4 -0.993 11.7-175.6-130.7 132.1 36.6 95.0 6.9 18 17 A N E -ED 80 162B 0 62,-2.1 62,-3.0 -2,-0.4 2,-0.3 -0.886 11.7-156.7-139.2 106.7 39.0 97.5 5.3 19 18 A E E -E 79 0B 47 142,-2.9 139,-0.5 -2,-0.4 2,-0.2 -0.637 22.7-136.4 -81.6 130.2 40.4 97.1 1.9 20 19 A L E - D 0 157B 8 58,-2.7 2,-0.3 -2,-0.3 58,-0.3 -0.639 8.9-149.2 -90.4 151.5 43.6 99.2 1.4 21 20 A A E S+ D 0 156B 49 135,-2.0 135,-1.4 -2,-0.2 3,-0.1 -0.897 73.1 45.6-113.1 149.8 44.7 101.3 -1.5 22 21 A G S S+ 0 0 23 -2,-0.3 121,-2.6 1,-0.2 2,-0.3 0.283 105.4 42.8 106.2 -6.5 48.3 101.9 -2.6 23 22 A L E -F 142 0B 5 119,-0.3 55,-0.4 -3,-0.2 2,-0.3 -0.976 56.5-144.9-156.3 170.9 49.7 98.3 -2.5 24 23 A V E -F 141 0B 1 117,-2.8 117,-2.2 -2,-0.3 2,-0.4 -0.900 14.0-136.4-133.1 166.3 49.3 94.6 -3.1 25 24 A V E -FG 140 76B 0 51,-2.8 51,-2.6 -2,-0.3 2,-0.4 -0.968 18.6-156.4-117.2 135.4 50.3 91.3 -1.4 26 25 A A E +FG 139 75B 2 113,-2.3 113,-1.5 -2,-0.4 49,-0.2 -0.962 21.6 161.7-116.5 135.1 51.6 88.6 -3.7 27 26 A M E - G 0 74B 0 47,-2.4 47,-3.2 -2,-0.4 31,-0.2 -0.954 45.5 -77.2-141.9 163.5 51.4 85.0 -2.5 28 27 A P > - 0 0 23 0, 0.0 3,-1.4 0, 0.0 45,-0.2 -0.248 65.0 -86.0 -61.3 151.6 51.7 81.5 -4.1 29 28 A A T 3 S+ 0 0 50 43,-0.3 44,-0.1 42,-0.3 42,-0.0 -0.273 114.6 17.8 -57.0 143.2 48.5 80.3 -5.9 30 29 A N T 3 S+ 0 0 165 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.664 89.3 156.0 63.4 23.7 45.9 78.7 -3.7 31 30 A S < - 0 0 22 -3,-1.4 -1,-0.2 1,-0.1 2,-0.1 -0.304 52.2 -90.6 -68.4 159.8 47.5 80.2 -0.5 32 31 A A - 0 0 68 2,-0.1 -1,-0.1 1,-0.1 19,-0.1 -0.378 34.0-118.3 -69.0 152.2 45.3 80.6 2.6 33 32 A Q S S+ 0 0 100 17,-0.1 18,-1.9 -3,-0.1 2,-0.4 0.884 95.3 70.1 -58.3 -46.2 43.5 84.1 2.9 34 33 A K E +H 50 0B 69 16,-0.2 16,-0.2 1,-0.1 -2,-0.1 -0.654 45.1 164.1 -84.1 130.8 45.3 85.0 6.2 35 34 A F E - 0 0 0 14,-2.3 100,-2.3 -2,-0.4 99,-1.8 0.449 67.6 -29.3-119.3 -8.5 49.0 85.8 6.1 36 35 A G E -HI 49 133B 0 13,-1.1 13,-2.3 97,-0.3 2,-0.3 -0.970 53.5-129.3 179.4-170.9 49.2 87.5 9.5 37 36 A Y E -HI 48 132B 30 95,-2.4 95,-3.1 11,-0.3 2,-0.4 -0.980 12.5-130.0-162.8 156.6 47.6 89.6 12.3 38 37 A V E +HI 47 131B 0 9,-2.7 8,-2.9 -2,-0.3 9,-1.6 -0.941 29.4 175.6-113.9 133.0 48.1 92.6 14.5 39 38 A K E -HI 45 130B 44 91,-2.4 91,-2.8 -2,-0.4 6,-0.3 -0.894 34.4 -99.7-129.1 164.4 47.6 92.4 18.2 40 39 A S E > - I 0 129B 4 4,-2.6 3,-1.8 -2,-0.3 89,-0.2 -0.421 39.5-109.3 -75.5 161.5 48.0 94.8 21.2 41 40 A A T 3 S+ 0 0 44 87,-1.7 -1,-0.1 1,-0.3 88,-0.1 0.852 122.0 63.4 -58.3 -32.7 51.3 94.5 23.2 42 41 A Q T 3 S- 0 0 159 86,-0.2 -1,-0.3 2,-0.1 87,-0.1 0.585 125.2-104.4 -66.4 -14.6 49.0 93.0 26.0 43 42 A G S < S+ 0 0 43 -3,-1.8 2,-0.4 1,-0.3 -2,-0.1 0.321 71.4 143.6 106.3 -5.8 48.2 90.1 23.6 44 43 A D - 0 0 103 1,-0.1 -4,-2.6 -5,-0.1 -1,-0.3 -0.566 51.5-126.8 -72.7 120.3 44.6 91.0 22.4 45 44 A A E +H 39 0B 26 -2,-0.4 -6,-0.3 -6,-0.3 3,-0.1 -0.497 33.0 174.9 -66.2 122.5 44.2 90.1 18.7 46 45 A L E - 0 0 3 -8,-2.9 37,-2.7 1,-0.4 2,-0.3 0.852 54.8 -16.4-101.2 -48.3 42.9 93.3 16.8 47 46 A F E -HJ 38 82B 0 -9,-1.6 -9,-2.7 35,-0.3 -1,-0.4 -0.984 56.9-120.3-156.1 160.6 42.7 92.4 13.1 48 47 A M E -HJ 37 81B 3 33,-3.0 33,-2.1 -2,-0.3 2,-0.6 -0.732 19.9-131.0-100.0 154.5 43.9 89.9 10.5 49 48 A L E +HJ 36 80B 0 -13,-2.3 -14,-2.3 -2,-0.3 -13,-1.1 -0.920 41.9 170.9-104.6 117.1 46.0 90.7 7.4 50 49 A T E -HJ 34 79B 6 29,-1.5 29,-2.7 -2,-0.6 2,-0.3 -0.946 38.9-117.7-132.1 158.5 44.3 89.1 4.4 51 50 A K E + J 0 78B 14 -18,-1.9 27,-0.2 -2,-0.3 3,-0.1 -0.697 38.8 168.3 -87.5 141.6 44.4 88.8 0.6 52 51 A D E + 0 0 40 25,-3.0 2,-0.4 -2,-0.3 -1,-0.1 0.535 49.9 26.9-118.5 -94.5 41.2 90.1 -0.9 53 52 A M E S- 0 0 101 1,-0.1 24,-2.0 2,-0.0 -1,-0.3 -0.675 75.6-123.2 -83.6 125.4 40.7 90.9 -4.7 54 53 A N E - J 0 76B 84 -2,-0.4 22,-0.3 22,-0.2 3,-0.1 -0.520 26.3-175.7 -65.7 123.2 42.9 88.9 -7.2 55 54 A Q E - 0 0 92 20,-2.7 21,-0.2 1,-0.5 2,-0.1 0.189 51.2 -87.7-106.9 12.7 44.7 91.5 -9.3 56 55 A G E - J 0 75B 26 19,-0.6 19,-3.3 2,-0.0 -1,-0.5 -0.432 67.0 -29.3 108.0 179.8 46.4 89.0 -11.6 57 56 A S E - J 0 74B 77 17,-0.2 2,-0.4 -2,-0.1 17,-0.3 -0.379 62.9-117.9 -71.3 141.8 49.6 86.9 -11.7 58 57 A Y - 0 0 6 15,-2.6 2,-0.5 -31,-0.2 15,-0.2 -0.699 24.1-168.5 -83.7 133.8 52.6 88.2 -9.9 59 58 A Q - 0 0 139 -2,-0.4 12,-0.1 86,-0.3 15,-0.0 -0.993 22.8-132.7-122.1 111.7 55.8 88.9 -12.0 60 59 A R - 0 0 47 -2,-0.5 5,-0.1 1,-0.1 88,-0.1 -0.553 34.7-108.8 -59.6 121.2 58.9 89.5 -9.8 61 60 A P > - 0 0 8 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.341 22.1-126.7 -55.7 135.0 60.5 92.7 -11.3 62 61 A P G > S+ 0 0 107 0, 0.0 3,-1.3 0, 0.0 -2,-0.1 0.830 109.2 59.1 -53.1 -34.8 63.7 91.7 -13.2 63 62 A S G 3 S+ 0 0 95 1,-0.2 -3,-0.0 3,-0.0 0, 0.0 0.496 106.6 49.5 -71.6 -5.0 65.7 94.3 -11.2 64 63 A L G < S+ 0 0 52 -3,-2.1 -1,-0.2 -4,-0.0 2,-0.1 0.106 74.8 147.0-121.7 19.4 64.6 92.5 -7.9 65 64 A Q < + 0 0 164 -3,-1.3 0, 0.0 1,-0.1 0, 0.0 -0.361 16.5 172.4 -56.6 125.3 65.6 89.0 -9.1 66 65 A D - 0 0 47 2,-0.2 -1,-0.1 -2,-0.1 3,-0.1 0.123 55.1-100.5-130.7 16.3 66.7 87.2 -5.9 67 66 A G S S+ 0 0 84 1,-0.3 2,-0.2 0, 0.0 -2,-0.1 0.452 84.2 129.7 74.6 0.4 67.2 83.6 -6.9 68 67 A K - 0 0 141 1,-0.0 2,-0.6 2,-0.0 -1,-0.3 -0.537 64.1-114.1 -90.3 156.6 63.8 82.8 -5.3 69 68 A N + 0 0 99 -2,-0.2 -1,-0.0 1,-0.1 0, 0.0 -0.791 38.2 161.9 -90.0 111.7 60.9 80.9 -6.8 70 69 A Y > + 0 0 27 -2,-0.6 3,-1.4 3,-0.1 2,-0.2 -0.057 26.4 153.9-117.1 27.0 57.8 83.2 -7.4 71 70 A Q T 3 - 0 0 135 1,-0.3 -42,-0.3 -12,-0.1 -12,-0.1 -0.439 69.7 -2.3 -68.9 126.3 56.2 80.7 -9.8 72 71 A N T 3 S+ 0 0 125 1,-0.2 -43,-0.3 -2,-0.2 -1,-0.3 0.465 92.4 155.4 70.8 10.7 52.4 80.8 -10.2 73 72 A W < - 0 0 10 -3,-1.4 -15,-2.6 -15,-0.2 2,-0.3 -0.295 29.9-148.2 -64.9 146.0 52.2 83.5 -7.4 74 73 A Q E -GJ 27 57B 40 -47,-3.2 -47,-2.4 -17,-0.3 2,-0.3 -0.919 4.9-133.6-117.7 147.9 49.2 85.7 -7.5 75 74 A T E +GJ 26 56B 5 -19,-3.3 -20,-2.7 -2,-0.3 -19,-0.6 -0.759 28.9 174.9 -97.4 145.3 48.8 89.4 -6.5 76 75 A H E -GJ 25 54B 16 -51,-2.6 -51,-2.8 -2,-0.3 -22,-0.2 -0.977 34.2-106.7-142.8 158.2 45.9 90.5 -4.4 77 76 A T E - 0 0 13 -24,-2.0 -25,-3.0 -2,-0.3 2,-0.4 -0.445 42.8-115.0 -76.6 159.1 44.6 93.6 -2.7 78 77 A V E - J 0 51B 0 -55,-0.4 -58,-2.7 -58,-0.3 2,-0.4 -0.835 27.4-166.8-100.2 135.6 45.1 93.6 1.1 79 78 A E E -EJ 19 50B 14 -29,-2.7 -29,-1.5 -2,-0.4 2,-0.6 -0.988 13.7-144.5-124.4 128.0 42.1 93.7 3.4 80 79 A L E -EJ 18 49B 0 -62,-3.0 -62,-2.1 -2,-0.4 2,-0.6 -0.787 19.2-167.7 -91.0 117.2 42.3 94.4 7.2 81 80 A V E -EJ 17 48B 19 -33,-2.1 -33,-3.0 -2,-0.6 -64,-0.2 -0.931 11.8-140.4-113.5 107.0 39.7 92.2 9.0 82 81 A S E - J 0 47B 5 -66,-2.1 -35,-0.3 -2,-0.6 -36,-0.1 -0.212 15.9-117.9 -64.4 154.8 39.0 93.1 12.6 83 82 A Y - 0 0 5 -37,-2.7 -1,-0.1 1,-0.1 -69,-0.1 -0.757 49.9-101.3 -83.3 132.5 38.5 90.5 15.4 84 83 A P - 0 0 23 0, 0.0 2,-0.3 0, 0.0 -69,-0.2 -0.234 45.1-178.8 -59.9 152.0 34.9 91.3 16.6 85 84 A C E -C 14 0B 8 -71,-2.2 -71,-2.5 -3,-0.0 2,-0.2 -0.847 40.0 -73.5-137.8 174.1 34.3 93.2 19.8 86 85 A E E > -C 13 0B 63 -2,-0.3 3,-1.6 -73,-0.2 -73,-0.3 -0.535 40.6-128.1 -71.5 137.7 31.3 94.4 21.8 87 86 A M T 3 S+ 0 0 15 -75,-2.1 -74,-0.1 1,-0.3 -1,-0.1 0.781 109.1 45.8 -55.2 -35.4 29.5 97.3 20.1 88 87 A D T 3 S+ 0 0 117 -76,-0.3 2,-1.3 1,-0.1 -1,-0.3 0.264 81.9 107.8 -94.6 8.9 29.6 99.5 23.3 89 88 A D <> - 0 0 57 -3,-1.6 4,-2.0 1,-0.2 5,-0.2 -0.716 45.7-179.9 -90.1 87.1 33.2 98.7 24.0 90 89 A K H > S+ 0 0 178 -2,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.851 77.2 50.8 -53.8 -45.0 34.7 102.2 23.1 91 90 A A H > S+ 0 0 66 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.889 111.2 47.1 -64.9 -43.1 38.3 101.2 23.9 92 91 A A H > S+ 0 0 16 2,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.879 113.7 48.3 -66.8 -39.7 38.3 98.0 21.8 93 92 A V H X S+ 0 0 13 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.902 115.2 45.5 -65.5 -44.2 36.7 99.9 18.8 94 93 A E H X S+ 0 0 78 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.864 109.0 53.8 -69.4 -41.5 39.3 102.7 19.1 95 94 A T H X S+ 0 0 38 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.873 108.6 51.1 -63.6 -37.0 42.3 100.4 19.5 96 95 A R H X S+ 0 0 27 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.917 112.1 45.5 -65.6 -45.6 41.3 98.6 16.3 97 96 A K H X S+ 0 0 33 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.931 116.4 46.0 -62.5 -45.7 41.0 101.9 14.3 98 97 A Q H X S+ 0 0 72 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.875 112.0 50.1 -65.1 -40.9 44.3 103.2 15.8 99 98 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.836 111.8 49.5 -67.6 -34.5 46.2 99.8 15.1 100 99 A M H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.906 112.2 46.9 -69.8 -44.4 44.8 99.9 11.4 101 100 A L H X S+ 0 0 57 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.872 112.4 51.1 -65.0 -37.4 46.0 103.5 10.9 102 101 A W H X S+ 0 0 37 -4,-2.3 4,-2.2 2,-0.2 3,-0.2 0.945 109.2 49.9 -63.5 -49.2 49.4 102.6 12.5 103 102 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.865 106.0 56.4 -60.4 -35.0 49.8 99.6 10.1 104 103 A A H X S+ 0 0 3 -4,-2.0 4,-2.1 2,-0.2 51,-0.5 0.913 109.7 45.8 -61.6 -40.4 48.9 101.9 7.1 105 104 A T H X S+ 0 0 85 -4,-1.6 4,-1.7 -3,-0.2 -2,-0.2 0.881 112.6 50.3 -68.8 -39.4 51.9 104.2 8.1 106 105 A H H X S+ 0 0 42 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.883 110.8 49.6 -64.0 -39.1 54.1 101.1 8.6 107 106 A F H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.892 106.0 56.7 -65.2 -40.5 53.1 99.9 5.1 108 107 A T H < S+ 0 0 34 -4,-2.1 4,-0.5 2,-0.2 -2,-0.2 0.898 113.0 40.8 -56.4 -44.2 53.9 103.4 3.6 109 108 A T H >X S+ 0 0 71 -4,-1.7 4,-2.2 1,-0.2 3,-0.8 0.901 111.9 57.4 -71.7 -43.1 57.5 103.0 5.0 110 109 A H H 3X S+ 0 0 16 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.870 106.9 46.4 -57.0 -42.8 57.7 99.2 4.0 111 110 A I H 3< S+ 0 0 3 -4,-2.4 39,-0.4 1,-0.2 4,-0.3 0.634 113.5 52.0 -76.8 -13.1 57.0 100.0 0.2 112 111 A D H <4 S+ 0 0 117 -3,-0.8 -2,-0.2 -4,-0.5 -1,-0.2 0.879 128.0 14.9 -86.2 -44.3 59.5 102.8 0.3 113 112 A Q H < S+ 0 0 144 -4,-2.2 -3,-0.2 1,-0.1 -2,-0.2 0.636 137.6 32.5-107.7 -16.6 62.5 100.9 1.8 114 113 A S S >< S+ 0 0 24 -4,-2.2 3,-1.1 -5,-0.4 26,-0.3 -0.211 74.5 171.9-134.8 41.3 61.5 97.2 1.4 115 114 A N T 3 S+ 0 0 19 -4,-0.3 26,-0.2 1,-0.2 -4,-0.1 -0.329 71.5 13.7 -58.2 136.7 59.4 97.0 -1.8 116 115 A H T 3 S+ 0 0 0 24,-2.3 -1,-0.2 1,-0.3 25,-0.2 0.758 103.5 116.6 66.5 31.9 58.5 93.4 -2.9 117 116 A Q B < S-K 140 0B 88 -3,-1.1 23,-2.4 23,-1.0 -1,-0.3 -0.907 71.8-100.9-121.3 153.9 59.6 92.0 0.5 118 117 A P - 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0 0 149 -2,-0.3 2,-0.3 3,-0.0 -3,-0.1 -0.815 31.8-171.6 -93.7 87.0 -1.5 77.1 21.3 207 206 A L - 0 0 15 -2,-1.1 3,-0.5 -5,-0.2 -5,-0.0 -0.718 28.6-137.6 -88.0 138.6 2.1 78.3 20.7 208 207 A D S S+ 0 0 116 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.887 101.0 10.1 -58.4 -42.3 4.8 77.9 23.3 209 208 A D > + 0 0 81 1,-0.1 4,-2.6 71,-0.1 -1,-0.3 -0.774 69.7 178.5-145.0 90.8 6.2 81.5 22.5 210 209 A K H > S+ 0 0 124 -3,-0.5 4,-2.1 -2,-0.3 -1,-0.1 0.849 83.2 47.6 -59.1 -47.0 3.8 83.5 20.2 211 210 A E H > S+ 0 0 104 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.865 114.7 46.4 -66.8 -40.2 5.9 86.7 20.1 212 211 A L H > S+ 0 0 27 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.936 112.4 50.7 -68.8 -44.7 9.1 84.8 19.4 213 212 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.879 110.0 50.0 -58.7 -43.3 7.4 82.7 16.7 214 213 A A H X S+ 0 0 6 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.860 111.3 49.4 -64.0 -39.6 6.0 85.9 15.0 215 214 A N H X S+ 0 0 6 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.900 113.4 45.3 -63.7 -47.3 9.6 87.5 15.0 216 215 A V H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.892 112.7 52.2 -64.8 -42.0 11.2 84.3 13.5 217 216 A F H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.925 111.2 45.5 -60.5 -50.1 8.4 84.1 10.9 218 217 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -27,-0.4 0.882 115.3 48.0 -61.4 -41.9 8.8 87.7 9.8 219 218 A Y H X S+ 0 0 2 -4,-2.1 4,-1.8 -46,-0.2 -2,-0.2 0.959 117.6 39.8 -65.2 -52.9 12.7 87.3 9.7 220 219 A L H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.897 116.3 49.2 -64.3 -45.1 12.6 84.1 7.7 221 220 A T H X S+ 0 0 0 -4,-2.9 4,-2.9 -5,-0.3 5,-0.3 0.904 109.8 52.9 -62.4 -42.7 9.7 85.1 5.3 222 221 A S H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.917 112.8 44.5 -58.9 -42.6 11.5 88.4 4.6 223 222 A I H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.923 115.0 47.2 -66.0 -48.2 14.7 86.5 3.6 224 223 A Y H X S+ 0 0 2 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.873 114.9 46.6 -61.3 -44.2 12.9 83.9 1.5 225 224 A L H X S+ 0 0 5 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.913 113.5 48.4 -67.1 -42.4 10.8 86.6 -0.3 226 225 A K H X S+ 0 0 27 -4,-2.3 4,-2.8 -5,-0.3 -2,-0.2 0.910 110.0 52.2 -64.4 -39.5 13.9 88.7 -0.9 227 226 A T H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.920 111.6 46.9 -60.6 -43.7 15.8 85.6 -2.2 228 227 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.884 111.9 50.4 -64.9 -41.0 13.0 85.0 -4.7 229 228 A E H X S+ 0 0 86 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.919 114.9 44.1 -61.0 -46.7 12.9 88.7 -5.7 230 229 A L H X S+ 0 0 2 -4,-2.8 4,-3.0 2,-0.2 5,-0.3 0.885 109.7 54.2 -68.5 -41.0 16.6 88.6 -6.3 231 230 A A H X>S+ 0 0 0 -4,-2.9 5,-1.9 1,-0.2 4,-0.9 0.884 115.2 42.0 -60.0 -39.6 16.6 85.2 -8.2 232 231 A K H <5S+ 0 0 98 -4,-1.9 -2,-0.2 3,-0.2 -1,-0.2 0.882 117.3 46.4 -72.0 -44.8 13.9 86.7 -10.6 233 232 A K H <5S+ 0 0 147 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.907 126.5 28.1 -66.8 -44.8 15.7 90.2 -10.9 234 233 A F H <5S- 0 0 19 -4,-3.0 17,-3.0 -5,-0.1 18,-0.6 0.457 105.6-118.1 -99.7 -2.7 19.1 88.7 -11.5 235 234 A G T <5 + 0 0 1 -4,-0.9 2,-0.4 15,-0.3 17,-0.4 0.977 47.1 179.2 63.5 56.0 18.2 85.4 -13.1 236 235 A I < - 0 0 2 -5,-1.9 2,-0.7 -6,-0.1 -1,-0.2 -0.800 31.5-127.5 -96.3 133.0 19.8 83.2 -10.4 237 236 A Y - 0 0 132 -2,-0.4 2,-0.5 5,-0.1 18,-0.2 -0.688 31.2-173.4 -76.1 110.2 19.8 79.4 -10.5 238 237 A I B > -O 241 0C 2 3,-0.8 3,-3.2 -2,-0.7 2,-0.1 -0.965 56.0 -55.1-114.2 118.7 18.3 78.4 -7.0 239 238 A N T 3 S- 0 0 72 -2,-0.5 68,-0.1 1,-0.3 67,-0.0 -0.342 124.0 -18.9 51.2-114.0 18.4 74.7 -6.3 240 239 A E T 3 S+ 0 0 152 62,-0.1 2,-0.3 -2,-0.1 -1,-0.3 0.340 107.0 117.6-100.4 2.2 16.4 73.3 -9.3 241 240 A W B < -O 238 0C 1 -3,-3.2 -3,-0.8 62,-0.1 62,-0.0 -0.600 49.4-158.1 -75.3 131.9 14.7 76.6 -10.4 242 241 A D > - 0 0 60 -2,-0.3 3,-1.3 -5,-0.2 4,-0.4 -0.943 10.1-157.9-110.5 112.8 15.7 77.7 -13.9 243 242 A P G > >S+ 0 0 0 0, 0.0 5,-2.1 0, 0.0 3,-1.9 0.863 93.5 63.8 -59.6 -31.7 15.3 81.4 -14.6 244 243 A M G > 5S+ 0 0 100 1,-0.3 3,-1.5 3,-0.2 5,-0.1 0.780 91.4 64.8 -62.1 -24.4 15.2 80.7 -18.4 245 244 A S G < 5S+ 0 0 68 -3,-1.3 -1,-0.3 1,-0.3 -4,-0.0 0.680 106.7 43.1 -71.2 -18.1 12.0 78.6 -17.8 246 245 A E G < 5S- 0 0 52 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.023 124.7-104.7-113.0 21.2 10.3 82.0 -16.8 247 246 A Q T < 5S+ 0 0 167 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.770 75.2 142.5 59.0 33.3 12.0 83.9 -19.7 248 247 A I < - 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