==== 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 4DTF . 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) . 16767.0 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 . 70 19.7 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 . 19 5.3 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 . 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 2 3 1 2 2 0 1 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 34,-0.1 0, 0.0 134,-0.0 0.000 360.0 360.0 360.0 134.5 48.6 80.4 12.8 2 1 A T - 0 0 23 32,-0.1 32,-0.1 1,-0.1 46,-0.1 -0.663 360.0-113.5 -75.5 126.1 46.1 83.4 12.8 3 2 A P - 0 0 53 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.233 30.2-112.3 -59.0 148.1 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 -0.425 43.1 -87.5 -73.9 157.0 40.0 82.2 14.9 5 4 A F - 0 0 76 -2,-0.1 -1,-0.1 1,-0.1 78,-0.1 -0.405 45.8-106.3 -61.7 142.9 37.5 84.9 15.7 6 5 A P - 0 0 64 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.422 29.8-157.8 -63.8 146.2 36.0 84.7 19.2 7 6 A T + 0 0 58 318,-0.1 319,-2.8 1,-0.1 2,-0.4 0.680 62.7 71.7-101.0 -25.2 32.4 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 -0.844 48.1 168.4-105.5 134.6 30.8 84.6 22.1 9 8 A F E -a 327 0A 21 317,-1.5 319,-0.9 -2,-0.4 4,-0.1 -0.990 37.1-130.2-136.4 140.7 29.8 88.1 23.2 10 9 A P S S- 0 0 69 0, 0.0 318,-1.0 0, 0.0 2,-0.1 0.892 90.7 -10.1 -57.1 -41.9 27.6 89.2 26.1 11 10 A K S S- 0 0 119 1,-0.3 -2,-0.1 316,-0.2 317,-0.1 -0.371 115.5 -16.8-132.7-151.2 25.5 91.5 23.9 12 11 A S - 0 0 12 -2,-0.1 75,-2.0 74,-0.1 76,-0.3 -0.266 63.2-155.3 -63.6 141.9 25.6 92.8 20.3 13 12 A S E -CD 86 167B 10 154,-2.4 154,-2.4 73,-0.3 2,-0.3 -0.808 7.6-156.4-119.9 161.7 29.0 92.6 18.5 14 13 A I E +CD 85 166B 4 71,-2.6 71,-2.1 -2,-0.3 2,-0.3 -0.999 9.0 178.8-142.9 137.1 30.7 94.4 15.7 15 14 A G E - D 0 165B 13 150,-2.4 150,-3.0 -2,-0.3 2,-0.3 -0.895 14.5-150.1-127.9 156.2 33.5 93.5 13.2 16 15 A I E - D 0 164B 9 -2,-0.3 66,-2.3 148,-0.2 2,-0.4 -0.942 5.8-156.3-130.7 154.7 34.9 95.7 10.4 17 16 A E E -ED 81 163B 40 146,-2.4 146,-2.1 -2,-0.3 2,-0.4 -0.996 12.4-177.1-129.9 130.5 36.5 95.0 7.0 18 17 A N E -ED 80 162B 0 62,-2.4 62,-3.0 -2,-0.4 2,-0.4 -0.873 12.6-157.2-138.0 106.7 38.9 97.5 5.3 19 18 A E E -E 79 0B 48 142,-2.9 139,-0.5 -2,-0.4 60,-0.3 -0.654 23.7-136.2 -80.9 127.0 40.4 97.1 1.9 20 19 A L - 0 0 8 58,-3.0 2,-0.3 -2,-0.4 58,-0.3 -0.552 9.4-147.6 -85.2 153.1 43.6 99.1 1.5 21 20 A A B S+O 156 0C 49 135,-2.1 135,-1.7 -2,-0.2 3,-0.1 -0.905 72.8 45.1-114.9 148.7 44.6 101.3 -1.5 22 21 A G S S+ 0 0 23 -2,-0.3 121,-2.6 1,-0.2 2,-0.3 0.296 105.3 44.8 106.2 -7.4 48.2 101.9 -2.6 23 22 A L E -F 142 0B 5 119,-0.3 55,-0.4 -3,-0.2 2,-0.3 -0.974 57.2-145.4-154.5 171.1 49.6 98.3 -2.4 24 23 A V E -F 141 0B 2 117,-2.7 117,-2.3 -2,-0.3 2,-0.4 -0.918 14.3-135.6-133.4 164.7 49.2 94.6 -3.1 25 24 A V E -FG 140 76B 0 51,-2.8 51,-2.8 -2,-0.3 2,-0.4 -0.948 19.0-157.0-114.6 135.6 50.2 91.4 -1.4 26 25 A A E +FG 139 75B 2 113,-2.3 113,-1.8 -2,-0.4 49,-0.2 -0.963 22.1 160.3-115.5 136.0 51.7 88.6 -3.7 27 26 A M E - G 0 74B 0 47,-2.3 47,-3.2 -2,-0.4 31,-0.2 -0.967 46.5 -76.5-145.7 161.9 51.5 85.0 -2.6 28 27 A P > - 0 0 22 0, 0.0 3,-1.2 0, 0.0 45,-0.2 -0.230 65.5 -87.0 -59.1 152.0 51.7 81.5 -4.1 29 28 A A T 3 S+ 0 0 49 43,-0.3 44,-0.1 42,-0.3 42,-0.0 -0.299 114.0 19.2 -58.7 143.4 48.5 80.4 -6.0 30 29 A N T 3 S+ 0 0 166 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.667 89.2 156.1 64.7 23.5 45.8 78.7 -3.7 31 30 A S < - 0 0 19 -3,-1.2 -1,-0.2 1,-0.1 4,-0.1 -0.350 52.6 -90.5 -69.6 158.7 47.4 80.2 -0.5 32 31 A A - 0 0 67 2,-0.1 -1,-0.1 1,-0.1 19,-0.1 -0.324 34.0-119.5 -66.3 152.3 45.2 80.7 2.6 33 32 A Q S S+ 0 0 102 17,-0.1 18,-1.9 -3,-0.1 2,-0.4 0.871 94.5 71.9 -61.9 -41.2 43.5 84.1 2.8 34 33 A K E +H 50 0B 69 16,-0.2 16,-0.2 1,-0.1 -2,-0.1 -0.672 44.1 164.0 -85.2 128.8 45.2 85.0 6.1 35 34 A F E - 0 0 0 14,-2.4 100,-2.0 -2,-0.4 99,-1.6 0.387 67.0 -33.3-118.7 -3.4 49.0 85.8 6.1 36 35 A G E -HI 49 133B 0 13,-1.1 13,-2.7 97,-0.3 2,-0.3 -0.989 51.8-127.1 172.5-173.3 49.1 87.5 9.5 37 36 A Y E -HI 48 132B 30 95,-2.4 95,-3.0 11,-0.3 2,-0.4 -0.982 13.6-129.0-158.9 159.1 47.5 89.6 12.3 38 37 A V E +HI 47 131B 0 9,-2.7 8,-2.7 -2,-0.3 9,-1.6 -0.954 29.4 178.7-114.7 131.5 48.0 92.6 14.5 39 38 A K E -HI 45 130B 46 91,-2.7 91,-2.8 -2,-0.4 6,-0.3 -0.854 33.3-100.5-124.5 164.8 47.6 92.3 18.2 40 39 A S E > - I 0 129B 5 4,-2.7 3,-2.1 -2,-0.3 89,-0.2 -0.474 39.3-109.4 -77.3 158.7 47.9 94.8 21.1 41 40 A A T 3 S+ 0 0 43 87,-1.9 -1,-0.1 1,-0.3 88,-0.1 0.860 122.2 63.4 -55.2 -33.0 51.2 94.5 23.2 42 41 A Q T 3 S- 0 0 157 86,-0.3 -1,-0.3 2,-0.1 87,-0.1 0.563 125.7-103.8 -66.2 -14.4 48.9 93.0 25.9 43 42 A G S < S+ 0 0 44 -3,-2.1 2,-0.4 1,-0.3 -2,-0.1 0.309 72.0 143.5 106.3 -5.4 48.2 90.1 23.6 44 43 A D - 0 0 103 1,-0.1 -4,-2.7 -5,-0.1 -1,-0.3 -0.567 51.5-127.6 -72.0 119.1 44.6 91.0 22.3 45 44 A A E +H 39 0B 25 -2,-0.4 -6,-0.3 -6,-0.3 3,-0.1 -0.506 32.8 174.8 -66.2 123.2 44.1 90.1 18.6 46 45 A L E - 0 0 3 -8,-2.7 37,-2.3 1,-0.4 2,-0.3 0.826 54.5 -14.0-102.5 -46.8 42.9 93.2 16.8 47 46 A F E -HJ 38 82B 0 -9,-1.6 -9,-2.7 35,-0.3 -1,-0.4 -0.988 56.8-120.6-157.3 158.9 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 -0.723 19.6-133.1 -98.0 151.1 43.8 89.9 10.4 49 48 A L E +HJ 36 80B 0 -13,-2.7 -14,-2.4 -2,-0.3 -13,-1.1 -0.919 40.4 172.1-103.7 116.4 45.9 90.7 7.4 50 49 A T E -HJ 34 79B 10 29,-1.8 29,-2.6 -2,-0.6 2,-0.3 -0.931 38.4-119.0-129.2 157.4 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 -0.659 39.9 167.0 -86.1 144.9 44.4 88.8 0.6 52 51 A D E + 0 0 42 25,-2.6 2,-0.4 1,-0.3 -1,-0.1 0.501 48.2 29.2-122.4 -92.7 41.2 90.1 -0.9 53 52 A M E S- 0 0 101 1,-0.1 24,-2.0 2,-0.0 2,-0.3 -0.702 75.9-123.2 -85.7 122.2 40.6 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 -0.527 26.6-176.0 -65.6 120.6 42.8 88.9 -7.2 55 54 A Q E - 0 0 92 20,-3.0 21,-0.2 1,-0.4 -1,-0.1 0.163 51.1 -87.2-104.5 14.0 44.7 91.6 -9.3 56 55 A G E - J 0 75B 28 19,-0.5 19,-3.3 2,-0.0 -1,-0.4 -0.389 67.2 -31.2 105.7 176.5 46.3 89.0 -11.6 57 56 A S E - J 0 74B 74 17,-0.3 2,-0.4 -2,-0.1 17,-0.3 -0.327 63.4-116.9 -68.5 144.6 49.5 86.9 -11.7 58 57 A Y - 0 0 5 15,-2.8 2,-0.5 -31,-0.2 15,-0.2 -0.738 24.4-167.6 -87.1 133.4 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 -0.979 22.2-132.4-121.5 110.4 55.7 88.9 -12.0 60 59 A R - 0 0 48 -2,-0.5 5,-0.1 1,-0.1 88,-0.1 -0.484 34.1-109.5 -57.9 120.4 58.9 89.6 -9.9 61 60 A P > - 0 0 8 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.347 22.1-127.1 -55.4 134.7 60.4 92.8 -11.3 62 61 A P G > S+ 0 0 106 0, 0.0 3,-1.4 0, 0.0 -2,-0.1 0.844 109.3 58.7 -53.6 -35.7 63.7 91.8 -13.2 63 62 A S G 3 S+ 0 0 96 1,-0.3 -3,-0.0 3,-0.0 0, 0.0 0.490 106.5 49.7 -69.9 -6.4 65.7 94.4 -11.2 64 63 A L G < S+ 0 0 52 -3,-2.2 -1,-0.3 -4,-0.0 -4,-0.0 0.157 74.7 146.8-119.5 15.9 64.6 92.6 -7.9 65 64 A Q < + 0 0 163 -3,-1.4 0, 0.0 1,-0.1 0, 0.0 -0.296 16.6 172.1 -53.2 125.6 65.6 89.0 -9.0 66 65 A D - 0 0 49 2,-0.2 -1,-0.1 0, 0.0 3,-0.1 0.142 55.5-100.6-130.7 15.8 66.7 87.3 -5.8 67 66 A G S S+ 0 0 84 1,-0.3 2,-0.2 0, 0.0 -2,-0.1 0.515 84.1 130.6 73.2 5.0 67.2 83.7 -6.8 68 67 A K - 0 0 136 1,-0.0 2,-0.6 2,-0.0 -1,-0.3 -0.597 63.2-115.6 -93.7 155.1 63.8 82.9 -5.3 69 68 A N + 0 0 96 -2,-0.2 -1,-0.0 1,-0.1 0, 0.0 -0.798 37.0 163.5 -91.7 114.3 60.9 81.0 -6.8 70 69 A Y > + 0 0 25 -2,-0.6 3,-1.7 3,-0.1 -12,-0.2 -0.037 24.9 157.1-116.9 26.4 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 -0.344 69.4 -4.3 -65.5 127.6 56.2 80.7 -9.8 72 71 A N T 3 S+ 0 0 125 1,-0.2 -43,-0.3 -14,-0.2 -1,-0.3 0.493 91.5 157.9 68.7 11.6 52.5 80.8 -10.2 73 72 A W < - 0 0 10 -3,-1.7 -15,-2.8 -15,-0.2 2,-0.4 -0.289 29.0-146.1 -64.0 147.0 52.2 83.6 -7.5 74 73 A Q E -GJ 27 57B 41 -47,-3.2 -47,-2.3 -17,-0.3 2,-0.3 -0.927 4.2-134.1-118.4 144.0 49.1 85.8 -7.5 75 74 A T E +GJ 26 56B 5 -19,-3.3 -20,-3.0 -2,-0.4 -19,-0.5 -0.773 29.6 173.6 -94.4 142.2 48.8 89.5 -6.6 76 75 A H E -GJ 25 54B 13 -51,-2.8 -51,-2.8 -2,-0.3 -22,-0.2 -0.972 34.6-106.8-140.9 158.1 45.8 90.5 -4.4 77 76 A T E - 0 0 13 -24,-2.0 -25,-2.6 -2,-0.3 2,-0.4 -0.431 42.2-114.8 -76.6 159.8 44.6 93.7 -2.7 78 77 A V E - J 0 51B 0 -55,-0.4 -58,-3.0 -58,-0.3 2,-0.4 -0.854 28.2-168.8-101.1 132.7 45.0 93.7 1.1 79 78 A E E -EJ 19 50B 20 -29,-2.6 -29,-1.8 -2,-0.4 2,-0.5 -0.988 13.8-145.8-123.0 128.3 42.0 93.7 3.4 80 79 A L E -EJ 18 49B 0 -62,-3.0 -62,-2.4 -2,-0.4 2,-0.5 -0.825 17.9-167.7 -92.1 121.1 42.3 94.3 7.2 81 80 A V E -EJ 17 48B 19 -33,-2.1 -33,-3.0 -2,-0.5 -64,-0.2 -0.952 13.2-138.2-117.2 108.7 39.6 92.2 9.0 82 81 A S E - J 0 47B 4 -66,-2.3 -35,-0.3 -2,-0.5 -36,-0.1 -0.259 15.8-117.8 -66.6 153.4 39.0 93.1 12.6 83 82 A Y - 0 0 5 -37,-2.3 -1,-0.1 1,-0.1 -69,-0.1 -0.748 51.2-101.8 -79.5 130.5 38.4 90.5 15.4 84 83 A P - 0 0 23 0, 0.0 2,-0.3 0, 0.0 -69,-0.2 -0.224 44.9-177.4 -59.1 153.1 34.9 91.3 16.6 85 84 A C E -C 14 0B 9 -71,-2.1 -71,-2.6 -3,-0.0 2,-0.2 -0.840 39.5 -72.7-137.8 172.6 34.3 93.3 19.8 86 85 A E E > -C 13 0B 64 -2,-0.3 3,-1.7 -73,-0.2 -73,-0.3 -0.539 41.0-128.3 -71.1 137.6 31.3 94.4 21.8 87 86 A M T 3 S+ 0 0 14 -75,-2.0 -1,-0.1 1,-0.3 -74,-0.1 0.768 109.1 44.4 -56.3 -33.7 29.4 97.3 20.1 88 87 A D T 3 S+ 0 0 113 -76,-0.3 2,-1.2 1,-0.1 -1,-0.3 0.199 82.7 108.0 -98.2 12.9 29.5 99.5 23.2 89 88 A D <> - 0 0 59 -3,-1.7 4,-2.0 1,-0.2 3,-0.2 -0.746 45.8-179.8 -94.3 86.9 33.2 98.7 24.0 90 89 A K H > S+ 0 0 173 -2,-1.2 4,-2.4 1,-0.2 -1,-0.2 0.850 76.4 51.5 -52.4 -48.3 34.7 102.1 23.1 91 90 A A H > S+ 0 0 68 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.859 111.4 47.1 -62.5 -41.0 38.3 101.2 24.0 92 91 A A H > S+ 0 0 14 2,-0.2 4,-1.6 -3,-0.2 -1,-0.2 0.878 113.9 47.8 -67.5 -41.8 38.2 98.0 21.8 93 92 A V H X S+ 0 0 13 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.916 115.4 45.7 -64.4 -46.7 36.6 99.9 18.8 94 93 A E H X S+ 0 0 78 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.886 109.4 53.2 -66.1 -43.3 39.2 102.7 19.1 95 94 A T H X S+ 0 0 36 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.874 108.8 51.3 -61.9 -39.2 42.3 100.4 19.5 96 95 A R H X S+ 0 0 28 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.921 111.9 45.9 -63.9 -45.3 41.2 98.6 16.3 97 96 A K H X S+ 0 0 31 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.922 116.1 45.7 -62.9 -45.2 40.9 101.9 14.4 98 97 A Q H X S+ 0 0 72 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.874 111.7 51.2 -65.5 -40.8 44.3 103.1 15.7 99 98 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.861 111.4 48.7 -66.1 -36.4 46.1 99.8 15.0 100 99 A M H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.908 112.7 47.2 -68.9 -43.0 44.8 99.9 11.4 101 100 A L H X S+ 0 0 58 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.879 112.3 50.5 -65.6 -37.9 45.9 103.5 10.9 102 101 A W H X S+ 0 0 37 -4,-2.5 4,-2.3 2,-0.2 3,-0.2 0.946 109.3 50.5 -64.2 -48.4 49.3 102.6 12.5 103 102 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.880 106.4 55.4 -58.9 -37.7 49.7 99.6 10.1 104 103 A A H X S+ 0 0 5 -4,-2.0 4,-2.2 2,-0.2 51,-0.5 0.902 110.0 46.2 -61.0 -39.6 48.9 101.8 7.1 105 104 A T H X S+ 0 0 85 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.888 112.4 50.6 -70.1 -35.9 51.8 104.2 8.1 106 105 A H H X S+ 0 0 42 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.899 111.0 48.7 -66.4 -38.9 54.0 101.1 8.6 107 106 A F H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.886 105.7 58.1 -64.8 -41.7 53.0 99.8 5.1 108 107 A T H X S+ 0 0 34 -4,-2.2 4,-0.5 1,-0.2 -1,-0.2 0.896 112.2 40.5 -54.7 -44.1 53.8 103.4 3.6 109 108 A T H >X S+ 0 0 72 -4,-1.6 4,-2.2 2,-0.2 3,-0.6 0.892 111.9 57.5 -72.0 -42.1 57.4 103.0 5.0 110 109 A H H 3X S+ 0 0 15 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.882 106.9 46.3 -56.9 -45.1 57.6 99.3 4.0 111 110 A I H 3< S+ 0 0 4 -4,-2.6 39,-0.4 1,-0.2 4,-0.3 0.679 113.5 52.8 -73.6 -16.3 56.9 100.0 0.2 112 111 A D H << S+ 0 0 119 -3,-0.6 -2,-0.2 -4,-0.5 -1,-0.2 0.887 128.5 12.9 -83.6 -42.9 59.4 102.8 0.4 113 112 A Q H < S+ 0 0 144 -4,-2.2 -3,-0.2 1,-0.1 -2,-0.2 0.619 137.8 34.1-110.8 -18.5 62.4 100.9 1.8 114 113 A S S >< S+ 0 0 22 -4,-2.4 3,-1.1 -5,-0.4 26,-0.3 -0.256 74.8 170.6-132.7 42.6 61.4 97.2 1.5 115 114 A N T 3 S+ 0 0 19 -4,-0.3 26,-0.2 1,-0.2 -4,-0.1 -0.359 70.8 14.2 -61.1 137.4 59.4 97.1 -1.8 116 115 A H T 3 S+ 0 0 1 24,-2.2 -1,-0.2 1,-0.3 25,-0.2 0.763 104.1 115.6 66.3 31.6 58.5 93.5 -2.9 117 116 A Q B < S-K 140 0B 88 -3,-1.1 23,-2.1 23,-1.0 -1,-0.3 -0.919 72.1 -99.5-123.6 153.1 59.6 92.0 0.5 118 117 A P - 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0 0 148 -2,-0.3 2,-0.3 3,-0.0 -3,-0.1 -0.833 31.8-171.9 -94.1 89.2 -1.5 77.0 21.3 207 206 A L - 0 0 15 -2,-1.1 3,-0.5 -5,-0.2 -5,-0.0 -0.724 29.1-136.7 -89.2 140.7 2.1 78.2 20.6 208 207 A D S S+ 0 0 117 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.899 101.6 10.1 -60.7 -42.2 4.9 77.8 23.3 209 208 A D > + 0 0 79 1,-0.1 4,-2.6 71,-0.1 -1,-0.3 -0.772 69.2 178.2-144.2 90.1 6.2 81.4 22.5 210 209 A K H > S+ 0 0 125 -3,-0.5 4,-2.2 -2,-0.3 -1,-0.1 0.841 83.7 47.9 -57.9 -47.3 3.8 83.3 20.2 211 210 A E H > S+ 0 0 105 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.868 115.1 45.5 -66.5 -40.2 5.9 86.6 20.1 212 211 A L H > S+ 0 0 26 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.906 112.8 50.9 -70.0 -42.2 9.1 84.7 19.4 213 212 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.912 110.7 49.3 -60.0 -44.5 7.4 82.5 16.7 214 213 A A H X S+ 0 0 6 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.846 111.1 49.7 -62.7 -40.1 6.0 85.7 15.0 215 214 A N H X S+ 0 0 6 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.897 113.7 44.9 -65.1 -47.0 9.5 87.3 15.0 216 215 A V H X S+ 0 0 2 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.917 112.2 52.8 -63.9 -44.3 11.2 84.2 13.5 217 216 A F H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.914 111.3 45.8 -57.6 -48.2 8.4 84.0 10.9 218 217 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -27,-0.4 0.890 114.9 47.6 -63.9 -41.0 8.8 87.6 9.9 219 218 A Y H X S+ 0 0 1 -4,-2.1 4,-1.9 -46,-0.2 -2,-0.2 0.955 117.8 40.2 -64.7 -52.6 12.7 87.3 9.7 220 219 A L H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.2 0.914 116.1 49.2 -64.4 -46.7 12.6 84.0 7.6 221 220 A T H X S+ 0 0 0 -4,-2.8 4,-3.1 -5,-0.3 5,-0.3 0.918 109.9 52.7 -60.8 -44.3 9.7 85.0 5.3 222 221 A S H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.3 -1,-0.2 0.921 113.5 43.8 -56.2 -45.1 11.5 88.4 4.6 223 222 A I H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.930 115.4 46.9 -65.2 -48.2 14.7 86.5 3.6 224 223 A Y H X S+ 0 0 2 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.904 115.4 46.3 -61.5 -45.7 12.9 83.8 1.5 225 224 A L H X S+ 0 0 4 -4,-3.1 4,-2.4 -5,-0.2 -1,-0.2 0.904 113.7 48.4 -64.9 -42.6 10.8 86.5 -0.2 226 225 A K H X S+ 0 0 26 -4,-2.4 4,-2.7 -5,-0.3 -2,-0.2 0.886 109.8 52.2 -63.9 -39.4 13.9 88.7 -0.8 227 226 A T H X S+ 0 0 1 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.913 111.0 47.8 -61.8 -43.7 15.8 85.7 -2.2 228 227 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.915 111.3 50.3 -63.7 -43.5 12.9 85.0 -4.6 229 228 A E H X S+ 0 0 86 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.921 114.6 44.6 -59.3 -45.6 12.8 88.7 -5.7 230 229 A L H X S+ 0 0 2 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.881 109.2 54.5 -68.5 -39.7 16.6 88.6 -6.3 231 230 A A H X>S+ 0 0 0 -4,-2.7 5,-1.9 1,-0.2 4,-1.0 0.897 115.5 41.2 -60.7 -40.4 16.6 85.2 -8.2 232 231 A K H <5S+ 0 0 95 -4,-2.1 -2,-0.2 3,-0.2 -1,-0.2 0.886 116.7 47.3 -72.1 -46.3 13.9 86.7 -10.5 233 232 A K H <5S+ 0 0 143 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.901 126.4 28.3 -63.2 -44.5 15.6 90.2 -10.9 234 233 A F H <5S- 0 0 20 -4,-2.9 17,-2.9 -5,-0.2 18,-0.5 0.460 105.1-118.5-100.6 -3.6 19.1 88.7 -11.5 235 234 A G T <5 + 0 0 1 -4,-1.0 2,-0.4 15,-0.3 17,-0.4 0.975 47.4 177.9 63.9 56.8 18.2 85.4 -13.1 236 235 A I < - 0 0 2 -5,-1.9 2,-0.6 -6,-0.1 -1,-0.2 -0.816 32.2-128.0 -97.0 133.9 19.8 83.2 -10.4 237 236 A Y - 0 0 131 -2,-0.4 2,-0.5 5,-0.1 18,-0.2 -0.692 30.4-173.6 -77.8 113.5 19.7 79.4 -10.5 238 237 A I B > -P 241 0D 3 3,-0.8 3,-2.9 -2,-0.6 2,-0.2 -0.974 57.1 -54.9-115.1 116.6 18.4 78.4 -7.1 239 238 A N T 3 S- 0 0 74 -2,-0.5 68,-0.1 1,-0.3 67,-0.0 -0.395 124.3 -17.7 52.5-112.3 18.4 74.6 -6.4 240 239 A E T 3 S+ 0 0 153 -2,-0.2 2,-0.4 62,-0.1 -1,-0.3 0.341 106.2 117.9-102.6 3.7 16.4 73.3 -9.4 241 240 A W B < -P 238 0D 1 -3,-2.9 -3,-0.8 62,-0.1 3,-0.1 -0.615 49.7-157.4 -79.2 127.6 14.7 76.6 -10.4 242 241 A D > - 0 0 59 -2,-0.4 3,-1.3 -5,-0.2 4,-0.5 -0.916 8.8-158.9-104.0 109.1 15.7 77.7 -13.9 243 242 A P G > >S+ 0 0 0 0, 0.0 5,-2.2 0, 0.0 3,-1.4 0.853 94.2 62.1 -57.6 -31.2 15.2 81.5 -14.5 244 243 A M G > 5S+ 0 0 98 1,-0.3 3,-1.7 3,-0.2 5,-0.1 0.781 91.2 66.5 -64.0 -26.2 15.1 80.8 -18.3 245 244 A S G < 5S+ 0 0 67 -3,-1.3 -1,-0.3 1,-0.3 -4,-0.0 0.728 106.4 42.6 -67.2 -19.8 11.9 78.6 -17.7 246 245 A E G < 5S- 0 0 52 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.062 125.9-104.1-111.4 21.5 10.3 82.0 -16.7 247 246 A Q T < 5S+ 0 0 166 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.793 74.5 144.5 59.7 34.5 11.9 83.9 -19.7 248 247 A I < - 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