==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 03-JUL-12 3VUO . COMPND 2 MOLECULE: NTNHA; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Y.SAGANE,S.-I.MIYASHITA,K.MIYATA,T.MATSUMOTO,K.INUI,S.HAYASH . 1151 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48917.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 786 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 212 18.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 15 1.3 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 . 1 0.1 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 . 105 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 288 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.0 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 4 3 2 1 2 2 1 1 2 0 0 0 0 2 0 2 0 0 0 0 0 1 0 0 0 0 3 RESIDUES PER ALPHA HELIX . 2 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 10 8 6 8 4 7 3 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 . 6 4 0 0 0 2 1 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 1 A M 0 0 128 0, 0.0 2,-1.5 0, 0.0 90,-0.1 0.000 360.0 360.0 360.0-101.5 24.7 48.5 40.2 2 2 A D + 0 0 43 88,-0.1 2,-0.5 2,-0.1 85,-0.0 0.053 360.0 116.1 -69.4 29.4 27.7 46.6 38.7 3 3 A I S S- 0 0 11 -2,-1.5 2,-0.7 33,-0.1 33,-0.2 -0.901 73.5-121.2-102.8 126.8 28.4 49.6 36.4 4 4 A N + 0 0 43 31,-2.0 3,-0.4 -2,-0.5 -2,-0.1 -0.567 31.4 178.3 -68.8 104.9 31.7 51.5 36.9 5 5 A D + 0 0 97 -2,-0.7 -1,-0.2 1,-0.2 30,-0.1 0.568 58.9 87.9 -81.3 -3.9 30.5 55.1 37.7 6 6 A D + 0 0 133 29,-0.0 2,-0.3 2,-0.0 -1,-0.2 0.626 53.8 90.9 -85.3 -31.4 34.1 56.1 38.1 7 7 A L - 0 0 11 -3,-0.4 2,-0.2 27,-0.1 26,-0.0 -0.525 49.7-157.3 -85.3 127.3 35.9 57.2 34.9 8 8 A N > - 0 0 59 -2,-0.3 3,-1.9 1,-0.1 -2,-0.0 -0.573 41.0-105.1 -83.1 162.7 36.0 60.8 33.7 9 9 A I T 3 S+ 0 0 9 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.798 123.1 60.5 -56.3 -22.6 36.7 61.2 29.9 10 10 A N T 3 S+ 0 0 121 2,-0.0 -1,-0.3 62,-0.0 -3,-0.0 0.146 70.3 129.2 -95.4 13.4 40.2 62.2 31.2 11 11 A S < - 0 0 21 -3,-1.9 3,-0.1 1,-0.1 -4,-0.0 -0.564 57.8-124.3 -70.1 132.3 41.1 59.0 33.0 12 12 A P - 0 0 96 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.164 31.2 -80.8 -81.4 172.3 44.6 57.9 31.8 13 13 A V + 0 0 73 1,-0.1 6,-0.2 2,-0.1 18,-0.0 -0.604 53.3 159.3 -79.2 127.8 45.5 54.6 30.3 14 14 A D - 0 0 76 4,-2.0 5,-0.2 -2,-0.4 -1,-0.1 0.312 52.3-118.3-129.2 -2.6 46.1 52.0 33.0 15 15 A N S S+ 0 0 99 3,-1.4 4,-0.2 1,-0.1 -2,-0.1 0.818 98.3 64.3 57.3 33.8 45.7 48.7 31.2 16 16 A K S S- 0 0 137 2,-0.5 3,-0.1 115,-0.0 -1,-0.1 0.412 118.3 -0.6-141.5 -60.0 42.7 47.7 33.3 17 17 A N S S+ 0 0 39 1,-0.3 17,-2.2 16,-0.1 2,-0.4 0.360 132.5 49.0-113.4 -0.5 39.5 49.8 33.0 18 18 A V E S+A 33 0A 0 15,-0.2 -4,-2.0 2,-0.0 -3,-1.4 -0.922 70.7 157.4-147.3 110.6 40.9 52.2 30.5 19 19 A V E -A 32 0A 1 13,-1.8 13,-2.4 -2,-0.4 2,-0.5 -0.826 38.6-135.7-128.4 157.3 42.8 50.9 27.4 20 20 A I E +A 31 0A 58 -2,-0.3 105,-0.7 11,-0.2 2,-0.3 -0.986 41.2 179.3-116.0 119.5 43.7 52.1 23.9 21 21 A V E -AB 30 124A 0 9,-2.8 9,-2.8 -2,-0.5 2,-0.4 -0.765 30.6 -94.6-125.9 160.1 43.0 49.2 21.6 22 22 A R E -A 29 0A 47 101,-1.9 2,-0.8 7,-0.3 101,-0.4 -0.604 30.5-129.8 -82.3 126.3 43.2 48.2 17.9 23 23 A A S > S- 0 0 0 5,-1.3 3,-2.2 -2,-0.4 5,-0.4 -0.674 70.9 -53.4 -74.8 108.5 40.0 48.6 15.7 24 24 A R T 3 S- 0 0 13 -2,-0.8 99,-0.2 1,-0.3 416,-0.1 -0.421 107.9 -41.3 55.7-116.0 39.7 45.3 13.9 25 25 A K T 3 S+ 0 0 92 -2,-0.3 -1,-0.3 414,-0.2 415,-0.1 0.141 105.6 122.9-122.2 14.5 43.1 44.6 12.3 26 26 A T S < S- 0 0 61 -3,-2.2 -3,-0.0 1,-0.1 414,-0.0 -0.075 78.5-110.6 -73.8 170.8 43.7 48.2 11.0 27 27 A N S S+ 0 0 160 -5,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.071 95.2 98.0 -91.7 34.9 46.6 50.5 11.7 28 28 A T - 0 0 67 -5,-0.4 -5,-1.3 2,-0.0 2,-0.3 -0.869 52.2-177.7-111.3 149.4 44.0 52.4 13.6 29 29 A F E -A 22 0A 38 -2,-0.3 -7,-0.3 -7,-0.3 2,-0.3 -0.988 4.4-164.0-150.3 143.9 43.4 52.2 17.4 30 30 A F E -A 21 0A 22 -9,-2.8 -9,-2.8 -2,-0.3 2,-0.2 -0.876 24.2-100.2-130.1 162.3 40.8 53.9 19.8 31 31 A K E -A 20 0A 49 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.558 38.0-173.2 -90.4 146.2 40.2 54.6 23.6 32 32 A A E -A 19 0A 0 -13,-2.4 -13,-1.8 -2,-0.2 2,-0.4 -0.977 16.8-155.0-149.4 145.2 37.9 52.5 25.7 33 33 A F E -AC 18 41A 0 8,-1.8 8,-2.0 -2,-0.3 2,-0.8 -0.986 19.5-133.3-130.8 120.2 36.4 52.3 29.2 34 34 A K E + C 0 40A 34 -17,-2.2 6,-0.2 -2,-0.4 -27,-0.1 -0.606 28.1 169.0 -74.7 110.7 35.2 49.2 31.0 35 35 A V E - 0 0 2 4,-1.5 -31,-2.0 -2,-0.8 -1,-0.2 0.596 69.3 -17.6 -91.3 -12.6 31.8 49.9 32.5 36 36 A A E > S- C 0 39A 9 3,-1.5 3,-2.4 -33,-0.2 -1,-0.3 -0.947 99.0 -40.3 179.9 160.9 31.2 46.2 33.3 37 37 A P T 3 S- 0 0 32 0, 0.0 3,-0.1 0, 0.0 96,-0.1 -0.193 126.5 -14.0 -38.8 108.0 32.3 42.6 32.6 38 38 A N T 3 S+ 0 0 2 94,-0.3 96,-3.1 1,-0.2 97,-2.2 0.470 115.1 113.5 67.0 8.3 33.0 42.2 28.9 39 39 A I E < +Cd 36 135A 7 -3,-2.4 -4,-1.5 94,-0.2 -3,-1.5 -0.944 41.9 173.0-115.5 116.7 31.2 45.6 28.4 40 40 A W E -Cd 34 136A 3 95,-2.3 97,-2.0 -2,-0.5 2,-0.4 -0.803 23.2-139.5-121.7 161.0 33.2 48.6 27.1 41 41 A V E -Cd 33 137A 0 -8,-2.0 -8,-1.8 -2,-0.3 97,-0.2 -0.980 4.6-165.9-123.6 127.9 32.5 52.1 26.0 42 42 A A E - d 0 138A 0 95,-2.2 2,-2.8 -2,-0.4 97,-0.8 -0.724 11.2-164.8-109.6 84.6 34.3 53.9 23.1 43 43 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 36,-0.2 -0.323 61.3 70.1 -72.5 59.5 33.3 57.6 23.7 44 44 A E S S- 0 0 26 -2,-2.8 95,-2.8 34,-0.1 26,-0.1 -0.921 97.2 -59.5-160.4 165.0 34.3 58.8 20.2 45 45 A R - 0 0 23 24,-0.3 96,-0.2 -2,-0.3 2,-0.1 -0.068 63.5 -92.2 -46.1 145.8 33.0 58.4 16.6 46 46 A Y > - 0 0 4 94,-1.1 3,-0.6 93,-0.2 -1,-0.1 -0.453 36.7-142.1 -62.6 141.5 32.7 54.9 15.2 47 47 A Y T 3 S+ 0 0 55 1,-0.2 -1,-0.1 -3,-0.1 4,-0.1 0.811 87.9 57.5 -85.1 -32.0 35.9 54.3 13.3 48 48 A G T 3 S+ 0 0 10 1,-0.1 -1,-0.2 2,-0.1 94,-0.1 0.053 92.1 76.6 -94.7 26.5 34.8 52.4 10.2 49 49 A E S < S- 0 0 42 -3,-0.6 -1,-0.1 91,-0.1 -3,-0.0 -0.902 85.7-120.4-139.5 109.0 32.4 55.0 9.0 50 50 A P - 0 0 80 0, 0.0 3,-0.2 0, 0.0 -4,-0.1 -0.001 18.6-144.3 -46.9 151.9 33.8 58.1 7.2 51 51 A L S S+ 0 0 56 1,-0.3 2,-0.8 -4,-0.1 14,-0.4 0.918 85.9 37.2 -96.7 -55.2 32.9 61.4 8.9 52 52 A D S S- 0 0 94 14,-0.1 -1,-0.3 12,-0.1 2,-0.2 -0.933 85.4-171.5 -90.3 105.1 32.4 64.1 6.2 53 53 A I - 0 0 20 -2,-0.8 5,-0.1 -3,-0.2 13,-0.1 -0.675 31.3 -80.5-101.3 164.9 30.7 61.9 3.6 54 54 A A > - 0 0 35 -2,-0.2 3,-1.9 1,-0.1 4,-0.4 -0.315 30.4-134.3 -68.8 139.7 29.9 63.0 -0.0 55 55 A E G > S+ 0 0 119 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.878 105.9 63.5 -62.3 -43.2 26.8 65.1 -0.5 56 56 A E G 3 S+ 0 0 125 1,-0.2 392,-0.4 391,-0.1 -1,-0.3 0.707 112.6 42.4 -44.6 -20.0 25.6 63.0 -3.5 57 57 A Y G < S+ 0 0 82 -3,-1.9 389,-0.6 390,-0.1 -1,-0.2 0.478 78.2 117.0-116.1 -8.2 25.4 60.4 -0.8 58 58 A K < - 0 0 34 -3,-1.3 390,-0.2 -4,-0.4 2,-0.1 -0.481 59.8-133.9 -69.3 131.8 23.9 61.9 2.3 59 59 A L > - 0 0 53 -2,-0.2 3,-1.3 1,-0.1 303,-0.3 -0.443 28.0 -84.4 -86.8 160.4 20.7 60.1 3.1 60 60 A D T 3 S+ 0 0 9 1,-0.2 303,-0.2 304,-0.2 -1,-0.1 -0.345 110.5 14.4 -58.0 135.5 17.3 61.8 4.0 61 61 A G T 3 S+ 0 0 16 301,-1.8 -1,-0.2 1,-0.3 2,-0.1 0.471 94.0 125.0 78.8 -0.5 16.9 62.7 7.7 62 62 A G < - 0 0 0 -3,-1.3 300,-2.2 82,-0.1 2,-0.4 -0.396 51.9-146.0 -74.1 162.5 20.6 62.3 8.7 63 63 A I - 0 0 0 298,-0.2 81,-3.6 -2,-0.1 2,-0.4 -0.967 17.5-165.3-123.6 117.9 22.6 65.0 10.3 64 64 A Y B +G 143 0B 25 296,-0.5 2,-0.2 -2,-0.4 79,-0.1 -0.900 18.9 157.9-105.0 139.0 26.1 64.8 9.1 65 65 A D > - 0 0 36 77,-0.5 3,-1.2 -2,-0.4 -13,-0.1 -0.784 29.1-165.6-167.5 104.1 28.7 66.7 11.2 66 66 A S T 3 S+ 0 0 52 1,-0.2 -14,-0.1 -2,-0.2 -1,-0.1 0.767 91.7 62.1 -70.2 -25.0 32.4 65.9 11.2 67 67 A N T > S+ 0 0 115 2,-0.1 3,-0.8 -16,-0.1 4,-0.4 0.272 79.0 111.2 -83.7 9.0 32.8 68.1 14.3 68 68 A F T < S+ 0 0 6 -3,-1.2 -23,-0.2 1,-0.2 -3,-0.1 -0.677 89.0 4.8 -87.2 144.5 30.5 66.0 16.4 69 69 A L T 3 S+ 0 0 5 -2,-0.3 -24,-0.3 1,-0.1 -1,-0.2 0.646 100.8 115.1 52.6 19.4 32.1 64.0 19.2 70 70 A S < + 0 0 51 -3,-0.8 -2,-0.1 -26,-0.1 2,-0.1 0.794 59.3 72.4 -77.9 -36.9 35.3 65.9 18.2 71 71 A Q S > S- 0 0 106 -4,-0.4 4,-2.5 1,-0.1 5,-0.1 -0.387 77.2-133.1 -86.7 159.9 35.5 67.7 21.5 72 72 A D H > S+ 0 0 89 2,-0.2 4,-4.0 3,-0.2 5,-0.2 0.931 106.1 57.9 -75.2 -44.6 36.4 66.5 24.9 73 73 A S H > S+ 0 0 83 1,-0.2 4,-3.5 2,-0.2 -1,-0.2 0.900 114.5 39.5 -50.4 -47.3 33.5 68.1 26.7 74 74 A E H > S+ 0 0 48 2,-0.2 4,-3.5 1,-0.2 5,-0.3 0.941 110.7 56.7 -63.2 -54.8 31.2 66.2 24.4 75 75 A R H X S+ 0 0 39 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.926 115.4 41.5 -45.8 -44.7 33.3 63.0 24.6 76 76 A E H X S+ 0 0 39 -4,-4.0 4,-3.5 2,-0.2 5,-0.4 0.987 111.2 52.6 -66.2 -61.2 32.7 63.4 28.4 77 77 A N H X S+ 0 0 79 -4,-3.5 4,-4.7 1,-0.2 -2,-0.2 0.878 115.9 44.0 -33.1 -54.7 29.1 64.3 28.2 78 78 A F H X S+ 0 0 0 -4,-3.5 4,-3.2 2,-0.3 5,-0.2 0.912 110.6 50.7 -61.7 -54.6 28.7 61.2 26.0 79 79 A L H X S+ 0 0 0 -4,-2.8 4,-2.0 -5,-0.3 -1,-0.2 0.903 118.1 42.4 -52.0 -42.0 30.8 58.9 28.2 80 80 A Q H X S+ 0 0 53 -4,-3.5 4,-2.4 2,-0.2 -2,-0.3 0.921 110.8 55.8 -71.8 -49.1 28.7 60.1 31.1 81 81 A A H X S+ 0 0 0 -4,-4.7 4,-2.3 -5,-0.4 -2,-0.2 0.893 110.6 44.9 -39.1 -52.7 25.5 59.9 29.0 82 82 A I H X S+ 0 0 0 -4,-3.2 4,-2.4 2,-0.2 5,-0.2 0.970 111.7 49.8 -66.2 -54.1 26.2 56.1 28.3 83 83 A I H X S+ 0 0 1 -4,-2.0 4,-1.5 -5,-0.2 -1,-0.2 0.913 113.0 51.1 -45.6 -46.0 27.1 55.2 31.8 84 84 A T H X S+ 0 0 33 -4,-2.4 4,-2.2 2,-0.2 3,-0.3 0.897 108.9 46.1 -61.6 -50.8 23.9 57.0 32.8 85 85 A L H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.835 112.5 55.0 -61.9 -31.6 21.5 55.2 30.4 86 86 A L H < S+ 0 0 3 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.802 108.7 45.8 -71.5 -34.3 23.2 52.0 31.5 87 87 A K H X S+ 0 0 45 -4,-1.5 4,-1.1 -3,-0.3 3,-0.5 0.809 109.4 54.1 -78.6 -34.8 22.5 52.6 35.1 88 88 A R H < S+ 0 0 12 -4,-2.2 -2,-0.2 1,-0.2 3,-0.2 0.824 107.0 53.3 -63.2 -36.6 18.9 53.6 34.4 89 89 A I T < S+ 0 0 0 -4,-1.5 3,-0.4 1,-0.2 -1,-0.2 0.603 105.6 57.5 -66.9 -16.1 18.6 50.2 32.6 90 90 A N T 4 S+ 0 0 8 -3,-0.5 -2,-0.2 1,-0.2 -1,-0.2 0.746 86.0 69.4 -97.5 -23.4 19.9 48.7 35.8 91 91 A N S < S+ 0 0 88 -4,-1.1 2,-0.5 -3,-0.2 -1,-0.2 0.090 90.9 90.0 -69.8 20.9 17.3 49.9 38.3 92 92 A T S > S- 0 0 10 -3,-0.4 4,-3.2 1,-0.2 5,-0.4 -0.981 72.9-147.4-129.7 117.4 15.1 47.4 36.3 93 93 A I H > S+ 0 0 100 -2,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.922 102.4 41.3 -45.2 -55.0 14.7 43.8 37.2 94 94 A S H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.868 117.6 45.0 -63.7 -43.2 14.3 42.8 33.6 95 95 A G H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.839 111.1 51.3 -77.0 -35.7 17.0 45.1 32.1 96 96 A K H X S+ 0 0 27 -4,-3.2 4,-1.9 2,-0.2 -1,-0.2 0.896 111.5 51.1 -63.3 -38.5 19.6 44.3 34.8 97 97 A Q H X S+ 0 0 5 -4,-1.8 4,-1.6 -5,-0.4 -2,-0.2 0.913 110.2 49.3 -61.9 -43.3 18.8 40.6 33.9 98 98 A L H >X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 3,-0.7 0.967 110.1 48.8 -58.1 -56.2 19.3 41.5 30.2 99 99 A L H 3X S+ 0 0 11 -4,-2.9 4,-2.8 1,-0.3 -1,-0.2 0.831 107.3 57.2 -58.0 -34.3 22.7 43.2 30.8 100 100 A S H 3X S+ 0 0 3 -4,-1.9 4,-1.8 2,-0.2 -1,-0.3 0.823 106.0 48.9 -67.5 -33.9 23.8 40.2 32.9 101 101 A L H S-G 64 0B 15 -79,-0.1 3,-1.0 1,-0.1 -2,-0.3 -0.719 75.9-143.5 -92.7 137.6 25.3 60.1 10.2 144 178 A I T 3 S+ 0 0 0 -81,-3.6 -80,-0.1 -2,-0.3 -1,-0.1 0.455 99.3 49.6 -91.6 1.0 24.8 61.4 13.8 145 179 A V T 3 S+ 0 0 28 -82,-0.2 2,-0.8 2,-0.1 -1,-0.3 0.052 88.7 113.0-111.8 23.0 21.2 60.4 14.3 146 180 A E < - 0 0 65 -3,-1.0 -5,-0.4 -83,-0.2 2,-0.1 -0.812 47.9-171.3 -98.4 97.5 22.2 56.9 13.1 147 181 A N + 0 0 46 -2,-0.8 2,-0.2 -7,-0.1 22,-0.2 -0.474 18.4 154.1 -87.0 166.3 22.0 54.2 15.7 148 182 A N E -F 168 0A 61 20,-1.8 20,-2.7 -2,-0.1 2,-0.5 -0.885 43.6-133.0 173.8 158.4 23.4 50.6 15.1 149 183 A V E -F 167 0A 11 -2,-0.2 2,-0.5 18,-0.2 18,-0.2 -0.987 27.2-163.3-123.9 121.9 24.9 47.2 15.9 150 184 A I E -F 166 0A 27 16,-3.4 16,-2.5 -2,-0.5 2,-0.2 -0.933 16.9-127.9-114.3 127.1 27.9 46.0 13.8 151 185 A C E -F 165 0A 28 -2,-0.5 3,-0.3 14,-0.2 14,-0.2 -0.462 7.0-152.8 -68.1 137.8 29.1 42.3 13.7 152 186 A Y S S+ 0 0 6 12,-1.8 287,-2.2 1,-0.3 2,-0.4 0.953 93.7 12.1 -78.7 -49.1 32.8 41.8 14.4 153 187 A K S >> S- 0 0 42 11,-0.3 4,-1.3 285,-0.2 3,-0.9 -0.909 77.3-158.5-126.9 101.1 33.0 38.5 12.3 154 188 A K G >4 S+ 0 0 73 -2,-0.4 3,-0.6 -3,-0.3 4,-0.2 0.852 90.5 47.7 -49.7 -46.8 29.7 38.3 10.3 155 189 A N G >> S+ 0 0 79 1,-0.3 4,-1.5 2,-0.2 3,-0.8 0.807 107.8 54.8 -69.8 -31.2 29.9 34.6 9.7 156 190 A D G <4 S+ 0 0 3 -3,-0.9 6,-3.4 1,-0.2 5,-0.4 0.710 106.3 55.3 -66.5 -27.5 30.6 33.8 13.4 157 191 A A G << S+ 0 0 0 -4,-1.3 46,-2.5 -3,-0.6 -1,-0.2 0.525 113.6 40.5 -83.7 -6.6 27.5 35.8 14.1 158 192 A E T <4 S+ 0 0 56 -3,-0.8 -2,-0.2 -4,-0.2 -1,-0.2 0.673 103.9 63.9-113.6 -21.4 25.5 33.5 11.8 159 193 A N S < S- 0 0 58 -4,-1.5 43,-0.1 -5,-0.1 -2,-0.1 0.451 111.4 -94.9 -94.0 -1.1 26.9 30.1 12.5 160 194 A G S S+ 0 0 8 41,-1.2 -52,-0.1 -4,-0.3 42,-0.1 0.287 105.4 92.5 105.8 -7.3 25.9 29.4 16.2 161 195 A M S S- 0 0 27 -5,-0.4 -53,-1.7 40,-0.2 -4,-0.2 0.956 75.5-141.9 -77.4 -64.6 29.2 30.6 17.5 162 196 A G - 0 0 0 -6,-3.4 2,-0.3 -55,-0.2 37,-0.3 -0.135 10.9-144.8 106.0 152.0 28.8 34.3 18.3 163 197 A T - 0 0 0 35,-2.9 38,-0.1 -6,-0.1 -43,-0.1 -0.993 29.7 -82.0-151.7 151.9 31.0 37.3 17.9 164 198 A M - 0 0 4 -2,-0.3 -12,-1.8 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330 0F 6 156,-2.3 156,-3.7 -2,-0.4 2,-0.3 -0.868 17.8-142.8-137.6 176.2 16.3 62.5 21.4 175 209 A Y E -K 329 0F 21 -2,-0.3 7,-2.6 154,-0.2 2,-0.3 -0.889 19.8-102.8-137.7 164.3 13.1 63.3 19.5 176 210 A K E -M 181 0G 52 152,-1.1 2,-0.5 -2,-0.3 152,-0.3 -0.631 14.2-156.8 -88.0 143.1 9.4 63.8 20.1 177 211 A Y E > -M 180 0G 15 3,-3.4 3,-1.6 -2,-0.3 2,-0.7 -0.916 69.7 -60.7-114.3 106.8 6.7 61.2 19.4 178 212 A N T 3 S- 0 0 8 -2,-0.5 -2,-0.1 1,-0.2 467,-0.0 -0.517 122.6 -7.8 57.5-102.7 3.6 63.3 19.0 179 213 A K T 3 S+ 0 0 33 -2,-0.7 2,-0.3 -3,-0.1 -1,-0.2 0.419 127.5 57.0-111.3 -9.4 3.2 65.1 22.4 180 214 A F E < S-M 177 0G 6 -3,-1.6 -3,-3.4 -5,-0.0 2,-0.3 -0.920 80.2-112.5-126.8 156.6 5.9 63.4 24.5 181 215 A Y E -M 176 0G 7 166,-2.5 -5,-0.2 -2,-0.3 131,-0.2 -0.695 33.2-118.6 -87.9 135.4 9.7 62.9 24.2 182 216 A I - 0 0 1 -7,-2.6 131,-0.1 -2,-0.3 -7,-0.1 -0.359 27.3-115.1 -72.2 157.1 11.1 59.4 23.6 183 217 A D >> - 0 0 4 129,-0.3 3,-1.1 1,-0.1 4,-0.8 -0.834 14.8-153.6-101.1 114.5 13.4 57.9 26.2 184 218 A P H >> S+ 0 0 5 0, 0.0 4,-2.0 0, 0.0 3,-1.0 0.850 92.8 63.6 -64.4 -32.5 16.9 57.3 25.0 185 219 A A H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 3,-0.2 0.907 99.6 55.4 -51.0 -43.5 17.6 54.5 27.5 186 220 A M H <> S+ 0 0 3 -3,-1.1 4,-1.7 1,-0.2 -1,-0.3 0.820 106.4 51.7 -57.3 -34.5 14.8 52.6 25.7 187 221 A E H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 3,-1.2 0.954 108.0 54.4 -62.6 -50.3 20.0 51.7 23.8 189 223 A T H 3X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.3 -2,-0.2 0.864 100.6 59.3 -48.7 -46.2 18.0 48.7 25.1 190 224 A K H 3X S+ 0 0 34 -4,-1.7 4,-1.5 1,-0.2 -1,-0.3 0.875 110.6 43.3 -48.5 -39.6 16.8 48.1 21.6 191 225 A C H X S+ 0 0 0 -4,-2.7 3,-1.2 1,-0.2 4,-0.7 0.931 106.8 50.8 -47.7 -50.8 18.8 43.4 22.5 194 228 A K H >X S+ 0 0 31 -4,-1.5 3,-1.3 1,-0.3 4,-0.9 0.903 103.1 59.0 -59.5 -39.7 20.1 43.1 19.0 195 229 A S H 3X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.3 -1,-0.3 0.685 89.4 71.1 -69.7 -14.1 23.6 42.2 20.1 196 230 A L H S+ 0 0 0 -3,-1.3 5,-2.2 -4,-0.7 4,-1.9 0.868 111.3 46.8 -61.5 -40.2 21.8 37.6 18.4 198 232 A F H <5S+ 0 0 6 -4,-0.9 -35,-2.9 2,-0.2 -2,-0.2 0.796 114.4 46.5 -70.3 -32.9 25.4 38.5 17.6 199 233 A L H <5S+ 0 0 0 -4,-2.1 -91,-0.2 -37,-0.3 -2,-0.2 0.759 116.8 45.5 -79.7 -27.3 26.6 37.1 20.9 200 234 A Y H <5S- 0 0 7 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.724 109.4-120.9 -85.4 -27.1 24.5 34.0 20.4 201 235 A G T <5S+ 0 0 1 -4,-1.9 -41,-1.2 -5,-0.2 -40,-0.2 0.766 80.4 111.7 90.6 29.0 25.4 33.4 16.7 202 236 A I < + 0 0 9 -5,-2.2 -44,-0.2 -43,-0.1 -4,-0.2 0.008 28.4 151.0-123.2 23.0 21.9 33.6 15.3 203 237 A K - 0 0 26 -46,-2.5 2,-0.2 -6,-0.6 3,-0.1 -0.435 52.8-117.8 -50.0 124.5 22.0 36.9 13.2 204 238 A P - 0 0 3 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.523 33.2 -86.6 -78.3 145.5 19.4 36.1 10.6 205 239 A S > - 0 0 60 -2,-0.2 3,-1.6 1,-0.1 48,-0.0 -0.092 40.4-114.0 -47.7 140.0 20.4 35.9 6.9 206 240 A D T 3 S+ 0 0 91 1,-0.3 -1,-0.1 -3,-0.1 21,-0.0 0.740 113.3 53.9 -54.1 -26.0 20.3 39.4 5.3 207 241 A D T 3 S+ 0 0 141 1,-0.1 2,-0.8 20,-0.1 -1,-0.3 -0.110 73.2 106.1-107.4 33.0 17.4 38.3 3.0 208 242 A L < + 0 0 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4,-0.1 2,-0.2 148,-0.0 -0.728 88.2-120.0-116.1 156.8 4.2 55.6 -5.4 219 253 A D S S+ 0 0 132 -2,-0.3 2,-0.2 2,-0.1 -3,-0.1 0.597 88.8 31.7 -74.8 -17.3 2.8 54.8 -8.8 220 254 A N S S- 0 0 82 -5,-0.2 2,-0.9 2,-0.0 -2,-0.2 -0.760 102.6 -67.1-133.1 176.2 2.9 51.0 -8.7 221 255 A K + 0 0 54 -2,-0.2 2,-0.4 -7,-0.1 174,-0.3 -0.567 67.5 160.4 -72.2 100.8 2.7 48.0 -6.2 222 256 A Q - 0 0 41 -2,-0.9 -7,-4.3 -7,-0.3 2,-0.5 -0.991 24.5-153.8-135.4 123.4 5.8 48.6 -4.2 223 257 A F E -N 214 0H 1 -2,-0.4 169,-3.3 -9,-0.3 2,-0.5 -0.851 12.7-143.4-102.8 129.2 6.7 47.2 -0.7 224 258 A S E -NO 213 391H 0 -11,-2.6 -12,-2.8 -2,-0.5 -11,-1.4 -0.750 31.8-157.9 -70.9 128.6 8.9 48.5 2.0 225 259 A Q E -NO 211 390H 39 165,-2.0 165,-0.8 -2,-0.5 2,-0.4 -0.864 9.9-159.2-118.4 154.2 10.5 45.4 3.5 226 260 A L E -N 210 0H 7 -16,-2.6 -16,-2.9 -2,-0.3 5,-0.1 -0.995 26.5-107.6-138.5 127.1 12.0 44.9 6.9 227 261 A N E >> -N 209 0H 25 -2,-0.4 4,-1.5 -18,-0.3 3,-0.7 -0.311 29.8-120.5 -58.1 132.5 14.5 42.2 8.1 228 262 A I H 3> S+ 0 0 4 -20,-2.7 4,-2.0 1,-0.2 5,-0.2 0.815 107.8 61.3 -31.6 -50.3 12.9 39.6 10.5 229 263 A I H 3> S+ 0 0 10 -21,-0.3 4,-2.4 1,-0.3 5,-0.3 0.912 105.8 43.9 -56.1 -48.9 15.4 40.5 13.3 230 264 A D H <> S+ 0 0 35 -3,-0.7 4,-1.9 1,-0.2 -1,-0.3 0.849 109.8 57.8 -69.3 -28.6 14.3 44.1 13.6 231 265 A L H X S+ 0 0 6 -4,-1.5 4,-1.3 2,-0.2 8,-0.2 0.907 111.5 41.5 -63.5 -42.2 10.7 43.0 13.5 232 266 A L H < S+ 0 0 29 -4,-2.0 3,-0.3 2,-0.2 -2,-0.2 0.942 117.3 44.2 -72.7 -49.2 11.0 40.8 16.4 233 267 A I H < S+ 0 0 1 -4,-2.4 69,-1.8 1,-0.2 -1,-0.2 0.759 109.4 61.9 -70.3 -23.2 13.2 43.1 18.6 234 268 A S H < S+ 0 0 10 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.910 77.5 175.0 -64.5 -45.6 10.8 46.0 17.6 235 269 A G < + 0 0 1 -4,-1.3 3,-0.2 -3,-0.3 4,-0.2 -0.312 26.9 111.3 57.9-153.5 7.7 44.5 19.1 236 270 A G S S- 0 0 6 1,-0.2 4,-0.2 2,-0.1 80,-0.2 -0.591 91.8 -44.8 85.6-156.3 4.7 46.8 19.0 237 271 A V S > S+ 0 0 0 78,-3.4 3,-2.5 -2,-0.2 4,-0.3 0.920 121.6 72.1 -74.8 -48.0 1.7 46.1 16.7 238 272 A D G > S+ 0 0 7 77,-0.7 3,-1.3 1,-0.3 4,-0.2 0.716 95.0 49.7 -47.5 -41.4 3.4 45.0 13.5 239 273 A L G >> S+ 0 0 20 1,-0.3 4,-3.8 -8,-0.2 3,-1.0 0.628 92.1 79.7 -76.1 -14.6 4.7 41.5 14.6 240 274 A E G <4 S+ 0 0 66 -3,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.582 91.1 54.5 -65.8 -7.7 1.3 40.8 15.9 241 275 A F G <4 S+ 0 0 6 -3,-1.3 -1,-0.2 -4,-0.3 389,-0.2 0.675 118.8 29.7 -94.6 -18.1 0.5 40.0 12.2 242 276 A I T <4 S+ 0 0 19 -3,-1.0 2,-1.4 -4,-0.2 6,-0.6 0.654 107.9 70.7-110.9 -33.2 3.4 37.5 11.8 243 277 A N S < S+ 0 0 113 -4,-3.8 2,-0.3 4,-0.1 -1,-0.2 -0.766 76.0 138.3 -84.4 88.6 3.5 36.1 15.3 244 278 A T - 0 0 22 -2,-1.4 -3,-0.1 -3,-0.1 379,-0.0 -0.815 61.2 -90.1-126.4 161.6 0.2 34.3 15.0 245 279 A N S S+ 0 0 147 1,-0.4 2,-0.1 -2,-0.3 -2,-0.1 -0.964 126.2 32.6-115.7 107.7 -0.9 30.9 16.2 246 280 A P S S- 0 0 14 0, 0.0 -1,-0.4 0, 0.0 2,-0.2 0.541 102.0-131.3 -80.8 151.6 -0.3 29.4 13.9 247 281 A Y - 0 0 69 1,-0.2 -4,-0.1 -2,-0.1 -2,-0.1 -0.453 24.1-170.3 -41.1 121.2 2.9 31.2 12.6 248 282 A W + 0 0 1 -6,-0.6 2,-0.4 -2,-0.2 -1,-0.2 0.784 64.6 56.0-100.0 -25.9 2.0 31.5 9.0 249 283 A F + 0 0 16 -7,-0.4 2,-0.3 153,-0.1 -1,-0.1 -0.863 70.0 150.7-106.6 134.2 5.3 32.7 7.7 250 284 A T - 0 0 43 -2,-0.4 2,-0.3 -3,-0.1 -2,-0.0 -0.918 19.0-168.4-157.4-165.1 8.6 30.8 8.2 251 285 A N >> - 0 0 72 -2,-0.3 3,-1.3 -43,-0.0 4,-0.8 -0.991 43.7 -88.8 178.4 151.6 12.0 29.8 7.2 252 286 A S H 3> S+ 0 0 95 -2,-0.3 4,-2.3 1,-0.3 5,-0.2 0.651 108.0 75.8 -55.1 -20.3 15.2 27.6 7.5 253 287 A Y H 3> S+ 0 0 23 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.803 94.0 43.1 -69.9 -37.5 16.5 30.1 10.0 254 288 A F H <> S+ 0 0 50 -3,-1.3 4,-2.5 2,-0.2 5,-0.2 0.926 117.8 43.4 -75.5 -52.0 14.5 29.1 13.1 255 289 A S H X S+ 0 0 92 -4,-0.8 4,-2.1 2,-0.2 -2,-0.2 0.922 120.6 43.3 -58.3 -48.3 14.7 25.3 12.7 256 290 A N H X S+ 0 0 76 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.879 109.3 57.3 -68.4 -38.9 18.4 25.7 11.8 257 291 A S H X S+ 0 0 9 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.925 109.7 44.6 -58.3 -47.0 19.0 28.2 14.7 258 292 A I H X S+ 0 0 48 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.906 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