==== 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 4DTL . 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) . 16781.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 237 66.6 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 . 20 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 24.2 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 4 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 0 119 0, 0.0 34,-0.1 0, 0.0 134,-0.0 0.000 360.0 360.0 360.0 135.4 48.7 80.5 13.0 2 1 A T - 0 0 23 32,-0.1 32,-0.1 1,-0.1 46,-0.1 -0.616 360.0-113.5 -72.4 125.7 46.2 83.4 12.9 3 2 A P - 0 0 53 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.244 30.3-112.7 -59.9 148.0 43.8 83.0 15.8 4 3 A D - 0 0 140 1,-0.1 3,-0.1 -3,-0.0 79,-0.0 -0.474 43.8 -86.0 -74.3 155.5 40.2 82.3 14.8 5 4 A F - 0 0 76 -2,-0.1 -1,-0.1 1,-0.1 78,-0.1 -0.365 47.2-106.2 -57.8 137.8 37.6 85.0 15.6 6 5 A P - 0 0 63 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.373 30.2-157.4 -60.3 146.7 36.1 84.8 19.1 7 6 A T + 0 0 57 318,-0.1 319,-2.7 1,-0.1 2,-0.4 0.737 63.0 67.8 -99.9 -29.1 32.5 83.5 18.8 8 7 A H E +a 326 0A 40 317,-0.2 319,-0.2 319,-0.0 -1,-0.1 -0.819 48.2 168.3-105.0 138.4 30.9 84.7 22.0 9 8 A F E -a 327 0A 22 317,-1.4 319,-1.0 -2,-0.4 4,-0.1 -0.975 37.4-129.4-138.2 143.0 30.0 88.3 23.1 10 9 A P S S- 0 0 68 0, 0.0 318,-0.5 0, 0.0 2,-0.2 0.857 90.7 -7.0 -61.9 -35.8 27.7 89.3 26.1 11 10 A K S S- 0 0 119 1,-0.3 -2,-0.1 316,-0.1 317,-0.1 -0.458 114.8 -17.7-135.4-157.3 25.7 91.6 23.9 12 11 A S - 0 0 13 -2,-0.2 75,-2.2 74,-0.1 76,-0.3 -0.229 63.8-154.4 -55.6 141.3 25.7 93.0 20.3 13 12 A S E -CD 86 167B 12 154,-2.7 154,-2.3 73,-0.3 2,-0.3 -0.805 8.5-156.6-121.1 161.1 29.0 92.7 18.4 14 13 A I E +CD 85 166B 5 71,-2.7 71,-2.1 -2,-0.3 2,-0.3 -1.000 8.8 178.9-141.8 139.4 30.8 94.5 15.6 15 14 A G E - D 0 165B 13 150,-2.4 150,-3.0 -2,-0.3 2,-0.3 -0.966 13.8-151.4-133.6 148.8 33.6 93.6 13.1 16 15 A I E - D 0 164B 10 -2,-0.3 66,-2.5 148,-0.2 2,-0.4 -0.901 6.9-154.5-126.3 152.7 35.1 95.7 10.3 17 16 A E E -ED 81 163B 38 146,-2.4 146,-2.0 -2,-0.3 2,-0.4 -0.989 12.6-174.5-123.7 131.3 36.7 95.1 6.9 18 17 A N E -ED 80 162B 0 62,-2.6 62,-3.0 -2,-0.4 2,-0.5 -0.864 10.0-158.5-136.0 97.6 39.2 97.6 5.4 19 18 A E E -E 79 0B 46 142,-3.0 139,-0.5 -2,-0.4 60,-0.3 -0.665 22.8-135.1 -78.8 121.2 40.6 97.2 1.9 20 19 A L - 0 0 8 58,-2.7 2,-0.4 -2,-0.5 58,-0.3 -0.408 10.6-147.8 -79.2 154.0 43.8 99.2 1.5 21 20 A A B S+O 156 0C 43 135,-1.9 135,-1.6 1,-0.1 3,-0.1 -0.968 72.6 40.9-121.5 140.3 44.8 101.4 -1.4 22 21 A G S S+ 0 0 23 -2,-0.4 121,-2.6 1,-0.2 2,-0.3 0.349 106.1 48.5 109.1 -1.2 48.3 102.0 -2.7 23 22 A L E -F 142 0B 6 119,-0.3 55,-0.4 -3,-0.2 2,-0.3 -0.969 56.8-146.2-156.1 170.6 49.7 98.4 -2.5 24 23 A V E -F 141 0B 2 117,-2.5 117,-2.2 -2,-0.3 2,-0.4 -0.916 14.8-135.2-135.7 162.6 49.3 94.7 -3.2 25 24 A V E -FG 140 76B 0 51,-2.8 51,-2.6 -2,-0.3 2,-0.4 -0.960 18.4-158.3-115.2 132.6 50.3 91.4 -1.5 26 25 A A E +FG 139 75B 2 113,-2.3 113,-1.8 -2,-0.4 49,-0.2 -0.968 21.8 160.1-114.2 135.0 51.8 88.7 -3.7 27 26 A M E - G 0 74B 0 47,-2.2 47,-2.7 -2,-0.4 111,-0.2 -0.953 46.9 -75.6-144.4 161.9 51.6 85.1 -2.5 28 27 A P > - 0 0 22 0, 0.0 3,-1.2 0, 0.0 45,-0.2 -0.205 66.3 -86.0 -58.6 153.9 51.9 81.6 -4.0 29 28 A A T 3 S+ 0 0 51 42,-0.3 44,-0.1 1,-0.2 42,-0.0 -0.376 113.5 17.0 -63.1 140.3 48.7 80.4 -5.9 30 29 A N T 3 S+ 0 0 166 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.701 89.3 157.3 65.9 27.1 46.0 78.9 -3.7 31 30 A S < - 0 0 18 -3,-1.2 -1,-0.2 1,-0.1 4,-0.1 -0.368 52.5 -89.9 -72.5 159.1 47.6 80.3 -0.5 32 31 A A - 0 0 67 2,-0.1 -1,-0.1 1,-0.1 19,-0.1 -0.309 34.8-120.2 -64.8 154.4 45.4 80.7 2.7 33 32 A Q S S+ 0 0 104 17,-0.1 18,-2.1 -3,-0.1 2,-0.4 0.875 94.9 72.6 -66.3 -40.0 43.7 84.2 2.9 34 33 A K E +H 50 0B 71 16,-0.2 16,-0.2 1,-0.1 -2,-0.1 -0.671 45.2 163.1 -82.5 127.0 45.4 85.1 6.2 35 34 A F E - 0 0 0 14,-2.5 100,-2.0 -2,-0.4 99,-1.2 0.389 67.4 -30.1-120.2 -2.0 49.1 85.9 6.1 36 35 A G E -HI 49 133B 0 13,-1.0 13,-3.3 97,-0.3 -1,-0.3 -0.968 53.6-129.7 171.0-178.0 49.4 87.6 9.5 37 36 A Y E -HI 48 132B 33 95,-2.3 95,-3.1 11,-0.3 2,-0.4 -0.973 13.0-129.3-153.7 160.3 47.7 89.7 12.3 38 37 A V E +HI 47 131B 0 9,-2.5 8,-2.6 -2,-0.3 9,-1.6 -0.955 29.8 176.7-115.9 131.1 48.2 92.8 14.5 39 38 A K E -HI 45 130B 46 91,-2.2 91,-2.6 -2,-0.4 6,-0.2 -0.842 34.3-100.6-124.8 164.9 47.7 92.5 18.2 40 39 A S E > - I 0 129B 5 4,-2.4 3,-1.4 -2,-0.3 89,-0.2 -0.417 39.2-108.8 -77.2 164.7 48.1 94.9 21.2 41 40 A A T 3 S+ 0 0 44 87,-1.4 88,-0.1 1,-0.3 -1,-0.1 0.839 121.9 63.3 -62.6 -30.4 51.3 94.6 23.2 42 41 A Q T 3 S- 0 0 160 86,-0.2 -1,-0.3 2,-0.1 87,-0.1 0.606 125.4-103.2 -68.4 -15.3 49.1 93.1 26.0 43 42 A G S < S+ 0 0 44 -3,-1.4 2,-0.4 1,-0.3 -2,-0.1 0.328 72.3 142.5 109.1 -4.8 48.2 90.2 23.6 44 43 A D - 0 0 105 1,-0.1 -4,-2.4 -5,-0.0 2,-0.3 -0.574 51.6-126.7 -73.3 121.4 44.7 91.1 22.4 45 44 A A E +H 39 0B 26 -2,-0.4 -6,-0.3 -6,-0.2 3,-0.1 -0.538 32.6 174.5 -72.1 123.7 44.2 90.2 18.6 46 45 A L E - 0 0 4 -8,-2.6 37,-2.3 1,-0.3 2,-0.3 0.847 54.7 -14.6-100.1 -47.4 43.0 93.4 16.8 47 46 A F E -HJ 38 82B 0 -9,-1.6 -9,-2.5 35,-0.3 -1,-0.3 -0.985 57.4-118.2-159.2 155.2 42.8 92.5 13.0 48 47 A M E -HJ 37 81B 3 33,-3.3 33,-2.0 -2,-0.3 2,-0.7 -0.702 20.1-132.5 -95.1 148.6 43.9 90.0 10.4 49 48 A L E +HJ 36 80B 0 -13,-3.3 -14,-2.5 -2,-0.3 -13,-1.0 -0.901 43.4 171.7 -99.3 110.0 46.2 90.8 7.4 50 49 A T E -HJ 34 79B 9 29,-1.7 29,-2.4 -2,-0.7 2,-0.3 -0.902 38.7-120.0-125.8 158.4 44.4 89.1 4.4 51 50 A K E + J 0 78B 13 -18,-2.1 27,-0.2 -2,-0.3 3,-0.1 -0.742 39.1 166.4 -90.6 140.1 44.5 88.9 0.6 52 51 A D E + 0 0 47 25,-3.0 2,-0.5 -2,-0.3 -1,-0.1 0.547 48.3 28.3-117.4 -94.3 41.3 90.2 -1.0 53 52 A M E S- 0 0 103 1,-0.1 24,-1.7 2,-0.0 -1,-0.3 -0.692 75.8-123.2 -85.3 119.2 40.8 91.0 -4.7 54 53 A N E - J 0 76B 82 -2,-0.5 22,-0.3 22,-0.2 3,-0.1 -0.458 26.0-175.5 -62.8 120.6 42.9 89.0 -7.2 55 54 A Q E - 0 0 91 20,-2.8 21,-0.2 1,-0.4 -1,-0.1 0.220 51.5 -86.5-104.7 14.6 44.8 91.6 -9.3 56 55 A G E - J 0 75B 27 19,-0.6 19,-3.3 2,-0.0 -1,-0.4 -0.397 67.5 -32.0 104.9 175.3 46.5 89.1 -11.7 57 56 A S E - J 0 74B 75 17,-0.3 2,-0.4 -2,-0.1 17,-0.3 -0.301 63.4-114.9 -66.8 146.8 49.6 86.9 -11.6 58 57 A Y - 0 0 5 15,-3.3 2,-0.5 -31,-0.2 15,-0.2 -0.710 25.3-168.9 -87.1 135.1 52.8 88.2 -9.9 59 58 A Q - 0 0 141 -2,-0.4 12,-0.0 86,-0.3 15,-0.0 -0.980 23.0-131.6-124.7 111.9 55.9 89.0 -12.0 60 59 A R - 0 0 47 -2,-0.5 5,-0.1 1,-0.1 88,-0.1 -0.498 34.0-110.0 -60.1 121.3 59.0 89.6 -9.9 61 60 A P > - 0 0 8 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 -0.359 22.5-127.7 -55.6 132.1 60.5 92.8 -11.3 62 61 A P G > S+ 0 0 108 0, 0.0 3,-1.5 0, 0.0 -2,-0.1 0.850 109.0 59.9 -52.5 -35.7 63.8 91.9 -13.2 63 62 A S G 3 S+ 0 0 98 1,-0.3 -3,-0.0 3,-0.0 0, 0.0 0.438 106.9 48.2 -71.0 -0.3 65.8 94.5 -11.2 64 63 A L G < S+ 0 0 52 -3,-2.5 -1,-0.3 -4,-0.0 -4,-0.0 0.085 74.3 147.4-126.7 19.4 64.8 92.6 -8.0 65 64 A Q < + 0 0 166 -3,-1.5 0, 0.0 1,-0.1 0, 0.0 -0.364 16.4 172.6 -55.7 126.3 65.7 89.1 -9.1 66 65 A D - 0 0 50 2,-0.2 -1,-0.1 -2,-0.0 3,-0.1 0.179 54.0-101.9-130.1 13.6 66.8 87.3 -5.9 67 66 A G S S+ 0 0 83 1,-0.3 2,-0.2 0, 0.0 -2,-0.1 0.418 83.1 129.2 76.1 -0.6 67.2 83.7 -6.9 68 67 A K - 0 0 140 1,-0.1 2,-0.6 2,-0.0 -1,-0.3 -0.536 64.9-111.9 -89.4 153.4 63.9 82.9 -5.2 69 68 A N + 0 0 97 -2,-0.2 -1,-0.1 1,-0.1 0, 0.0 -0.770 39.6 161.7 -86.8 113.5 61.0 81.0 -6.7 70 69 A Y > + 0 0 28 -2,-0.6 3,-1.7 3,-0.1 -12,-0.2 0.004 25.2 153.7-117.1 22.1 57.9 83.2 -7.4 71 70 A Q T 3 S- 0 0 137 1,-0.3 -42,-0.3 -12,-0.0 -12,-0.1 -0.347 70.8 -1.7 -64.3 126.7 56.4 80.7 -9.8 72 71 A N T 3 S+ 0 0 127 1,-0.2 -1,-0.3 -14,-0.2 -43,-0.1 0.451 91.5 156.9 70.3 10.6 52.6 80.9 -10.1 73 72 A W < - 0 0 13 -3,-1.7 -15,-3.3 -15,-0.2 2,-0.3 -0.335 28.6-149.5 -65.6 140.8 52.4 83.6 -7.5 74 73 A Q E -GJ 27 57B 43 -47,-2.7 -47,-2.2 -17,-0.3 2,-0.3 -0.894 5.7-133.1-113.0 145.6 49.3 85.8 -7.6 75 74 A T E +GJ 26 56B 6 -19,-3.3 -20,-2.8 -2,-0.3 -19,-0.6 -0.765 29.6 175.3 -95.1 144.5 48.9 89.5 -6.6 76 75 A H E -GJ 25 54B 14 -51,-2.6 -51,-2.8 -2,-0.3 -22,-0.2 -0.963 34.3-104.8-142.7 160.1 46.0 90.6 -4.4 77 76 A T E - 0 0 14 -24,-1.7 -25,-3.0 -2,-0.3 2,-0.4 -0.501 42.6-116.2 -79.9 154.4 44.7 93.7 -2.7 78 77 A V E - J 0 51B 0 -55,-0.4 -58,-2.7 -58,-0.3 2,-0.4 -0.812 28.5-168.9 -97.0 135.5 45.2 93.8 1.1 79 78 A E E -EJ 19 50B 16 -29,-2.4 -29,-1.7 -2,-0.4 2,-0.6 -0.996 14.5-145.1-126.1 127.0 42.2 93.8 3.4 80 79 A L E -EJ 18 49B 0 -62,-3.0 -62,-2.6 -2,-0.4 2,-0.6 -0.815 18.2-166.8 -91.6 118.1 42.4 94.4 7.1 81 80 A V E -EJ 17 48B 20 -33,-2.0 -33,-3.3 -2,-0.6 -64,-0.2 -0.936 12.6-139.3-113.5 107.3 39.8 92.3 8.9 82 81 A S E - J 0 47B 5 -66,-2.5 -35,-0.3 -2,-0.6 -36,-0.1 -0.198 15.8-117.5 -65.1 152.1 39.1 93.2 12.5 83 82 A Y - 0 0 4 -37,-2.3 -1,-0.1 1,-0.1 -67,-0.1 -0.755 49.6-101.6 -81.1 131.6 38.6 90.6 15.3 84 83 A P - 0 0 23 0, 0.0 2,-0.3 0, 0.0 -69,-0.2 -0.240 45.8-179.6 -59.2 152.2 35.0 91.3 16.5 85 84 A C E -C 14 0B 8 -71,-2.1 -71,-2.7 -3,-0.0 2,-0.2 -0.845 39.5 -71.7-139.4 173.9 34.4 93.3 19.7 86 85 A E E > -C 13 0B 63 -2,-0.3 3,-1.4 -73,-0.2 -73,-0.3 -0.493 40.0-129.3 -70.9 139.8 31.4 94.5 21.7 87 86 A M T 3 S+ 0 0 14 -75,-2.2 -74,-0.1 1,-0.3 -1,-0.1 0.778 108.8 44.8 -60.1 -32.4 29.5 97.4 20.0 88 87 A D T 3 S+ 0 0 117 -76,-0.3 2,-1.3 1,-0.0 -1,-0.3 0.230 82.6 108.7 -96.4 8.6 29.6 99.5 23.2 89 88 A D <> + 0 0 57 -3,-1.4 4,-1.8 1,-0.2 5,-0.1 -0.751 44.4 179.7 -90.0 89.4 33.3 98.8 23.9 90 89 A K H > S+ 0 0 180 -2,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.889 77.5 51.9 -55.2 -47.1 34.8 102.2 23.1 91 90 A A H > S+ 0 0 65 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.910 111.1 46.1 -59.6 -48.7 38.4 101.2 23.9 92 91 A A H > S+ 0 0 15 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.833 113.6 49.3 -64.3 -37.4 38.3 98.0 21.7 93 92 A V H X S+ 0 0 15 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.926 115.0 43.8 -66.9 -48.1 36.7 100.0 18.8 94 93 A E H X S+ 0 0 82 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.886 109.9 54.8 -65.6 -43.3 39.3 102.8 19.0 95 94 A T H X S+ 0 0 39 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.865 108.9 49.9 -59.4 -41.3 42.4 100.4 19.4 96 95 A R H X S+ 0 0 28 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.924 113.1 45.5 -62.2 -47.6 41.3 98.6 16.2 97 96 A K H X S+ 0 0 30 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.889 116.0 46.0 -61.4 -46.5 41.0 102.0 14.3 98 97 A Q H X S+ 0 0 73 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.889 112.6 50.4 -66.4 -41.6 44.4 103.3 15.7 99 98 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.865 110.9 49.6 -65.1 -38.0 46.1 99.9 15.0 100 99 A M H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.906 112.5 47.0 -67.9 -40.9 44.8 100.0 11.4 101 100 A L H X S+ 0 0 56 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.873 111.6 50.9 -67.8 -39.4 46.0 103.6 10.9 102 101 A W H X S+ 0 0 38 -4,-2.4 4,-2.3 2,-0.2 3,-0.2 0.911 108.8 51.7 -63.4 -45.7 49.5 102.8 12.4 103 102 A L H X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.2 -2,-0.2 0.858 105.8 54.9 -60.7 -36.1 49.8 99.7 10.0 104 103 A A H X S+ 0 0 4 -4,-1.7 4,-1.9 2,-0.2 51,-0.5 0.885 109.7 47.1 -61.6 -39.9 49.1 102.0 7.0 105 104 A T H X S+ 0 0 83 -4,-1.4 4,-1.4 -3,-0.2 -2,-0.2 0.885 113.2 48.5 -68.2 -39.5 52.0 104.3 8.2 106 105 A H H X S+ 0 0 41 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.904 110.8 50.6 -63.9 -44.0 54.2 101.2 8.6 107 106 A F H X S+ 0 0 0 -4,-3.1 4,-2.3 2,-0.2 -2,-0.2 0.865 105.2 57.6 -62.0 -37.2 53.1 100.0 5.1 108 107 A T H X S+ 0 0 34 -4,-1.9 4,-0.6 2,-0.2 -1,-0.2 0.884 111.8 40.8 -60.1 -43.6 54.0 103.5 3.7 109 108 A T H >X S+ 0 0 69 -4,-1.4 4,-1.9 2,-0.2 3,-0.8 0.911 111.7 58.3 -70.5 -44.1 57.6 103.0 5.0 110 109 A H H 3X S+ 0 0 17 -4,-2.6 4,-2.3 1,-0.3 -2,-0.2 0.863 106.7 45.3 -54.7 -46.0 57.7 99.4 3.9 111 110 A I H 3< S+ 0 0 4 -4,-2.3 39,-0.4 1,-0.2 -1,-0.3 0.661 112.6 54.3 -75.2 -15.6 57.0 100.1 0.2 112 111 A D H << S+ 0 0 118 -3,-0.8 -2,-0.2 -4,-0.6 -1,-0.2 0.860 129.4 10.2 -83.0 -40.5 59.6 103.0 0.3 113 112 A Q H < S+ 0 0 140 -4,-1.9 -2,-0.2 1,-0.1 -3,-0.2 0.549 137.3 37.1-116.6 -16.5 62.6 100.9 1.7 114 113 A S S >< S+ 0 0 26 -4,-2.3 3,-1.1 -5,-0.4 26,-0.3 -0.286 74.1 167.3-132.4 44.2 61.5 97.3 1.5 115 114 A N T 3 S+ 0 0 18 -4,-0.2 26,-0.2 1,-0.2 -4,-0.1 -0.449 70.8 15.0 -66.3 136.6 59.4 97.1 -1.8 116 115 A H T 3 S+ 0 0 1 24,-2.1 -1,-0.2 1,-0.3 25,-0.2 0.754 104.4 115.8 67.8 31.9 58.7 93.6 -2.9 117 116 A Q B < S-K 140 0B 90 -3,-1.1 23,-2.2 23,-1.0 -1,-0.3 -0.917 71.5-102.2-123.8 152.5 59.6 92.1 0.5 118 117 A P - 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