==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-OCT-06 2IMC . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.R.SILVAGGI,K.N.ALLEN . 806 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34243.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 495 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 0 0.0 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 . 56 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 201 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.2 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 1 0 2 2 0 0 0 5 1 0 0 2 0 0 2 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 2 2 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 . 7 5 8 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 4 4 0 0 0 0 2 0 0 0 0 0 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 -9 A S 0 0 121 0, 0.0 367,-2.5 0, 0.0 368,-0.3 0.000 360.0 360.0 360.0 123.6 26.3 -9.5 16.0 2 -8 A S - 0 0 30 365,-0.2 369,-0.1 366,-0.1 0, 0.0 0.624 360.0-135.1 -95.4 -19.1 23.0 -7.8 16.8 3 -7 A G + 0 0 20 2,-0.1 370,-0.4 1,-0.1 363,-0.0 0.881 47.0 154.2 61.9 40.5 23.2 -4.8 14.5 4 -6 A L S S+ 0 0 11 1,-0.2 3,-0.1 2,-0.1 -1,-0.1 0.696 70.1 42.6 -69.6 -21.7 21.9 -2.5 17.3 5 -5 A V + 0 0 26 1,-0.1 -1,-0.2 6,-0.1 -2,-0.1 -0.613 61.2 160.5-127.7 71.7 23.7 0.6 15.8 6 -4 A P S S+ 0 0 65 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.762 75.0 24.8 -65.0 -25.8 23.1 0.5 12.0 7 -3 A R S S+ 0 0 123 -3,-0.1 2,-0.1 3,-0.1 3,-0.1 -0.996 114.2 4.9-141.1 140.6 24.0 4.2 11.7 8 -2 A G S S- 0 0 4 -2,-0.3 3,-0.1 1,-0.1 734,-0.1 -0.468 91.7 -71.4 87.7-164.6 26.1 6.5 13.9 9 -1 A S S S+ 0 0 2 511,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.764 104.9 21.4 -99.9 -33.2 28.1 5.6 16.9 10 0 A H S S- 0 0 3 510,-0.2 -1,-0.2 -3,-0.1 514,-0.1 -0.917 89.2 -81.3-140.1 159.3 25.5 4.8 19.6 11 1 A M - 0 0 1 -2,-0.3 -6,-0.1 1,-0.1 -2,-0.0 -0.332 35.4-142.9 -62.4 144.3 21.8 3.8 20.0 12 2 A Q S S+ 0 0 30 91,-0.1 -1,-0.1 1,-0.1 3,-0.1 0.700 88.4 14.6 -90.4 -22.6 19.5 6.8 19.7 13 3 A F S S+ 0 0 3 1,-0.1 2,-0.3 34,-0.0 -2,-0.1 0.736 110.2 72.1-115.8 -51.2 16.8 5.9 22.2 14 4 A V S S- 0 0 0 85,-0.2 33,-0.2 1,-0.1 -1,-0.1 -0.552 72.2-146.2 -73.0 129.8 18.2 3.1 24.5 15 5 A N S S+ 0 0 49 31,-2.7 2,-0.3 -2,-0.3 -1,-0.1 0.698 70.6 20.7 -78.0 -21.9 20.9 4.5 26.7 16 6 A K - 0 0 24 30,-0.2 2,-1.5 12,-0.1 -1,-0.1 -0.998 68.7-122.0-145.7 143.5 23.2 1.5 27.0 17 7 A Q - 0 0 64 -2,-0.3 2,-0.1 -3,-0.0 79,-0.1 -0.711 51.5-164.5 -79.8 86.6 24.1 -1.7 25.2 18 8 A F - 0 0 9 -2,-1.5 2,-0.4 77,-0.1 81,-0.1 -0.373 20.7-158.0 -74.3 150.6 23.3 -3.8 28.3 19 9 A N > - 0 0 50 -2,-0.1 3,-1.8 1,-0.1 73,-0.1 -0.972 27.4-124.7-117.9 145.4 24.3 -7.4 28.9 20 10 A Y T 3 S+ 0 0 19 -2,-0.4 -1,-0.1 1,-0.3 69,-0.1 0.826 110.6 53.5 -58.9 -31.6 22.1 -9.2 31.5 21 11 A K T 3 S+ 0 0 157 2,-0.0 -1,-0.3 67,-0.0 3,-0.1 0.508 76.7 124.3 -85.9 -3.0 25.2 -10.2 33.5 22 12 A D S < S- 0 0 7 -3,-1.8 -4,-0.0 1,-0.1 687,-0.0 -0.302 72.9-102.5 -49.9 134.0 26.4 -6.5 33.8 23 13 A P - 0 0 47 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 -0.299 35.3 -99.4 -67.0 149.8 26.8 -5.8 37.5 24 14 A V + 0 0 38 1,-0.1 6,-0.2 -3,-0.1 685,-0.1 -0.318 40.2 171.1 -63.6 149.8 24.1 -3.8 39.5 25 15 A N - 0 0 2 4,-3.4 5,-0.2 120,-0.1 685,-0.1 0.373 44.7-118.9-141.5 -4.8 25.0 -0.1 40.1 26 16 A G S S+ 0 0 0 3,-1.9 4,-0.2 119,-0.2 -2,-0.1 0.407 100.2 68.9 78.8 -1.6 21.8 1.5 41.5 27 17 A V S S- 0 0 48 2,-0.5 -1,-0.1 18,-0.0 3,-0.1 0.782 122.8 -12.0-113.1 -68.3 21.5 3.9 38.6 28 18 A D S S+ 0 0 11 1,-0.3 17,-2.8 16,-0.1 2,-0.4 0.469 135.1 48.0-120.6 -5.4 20.6 2.0 35.4 29 19 A I E S+A 44 0A 2 15,-0.2 -4,-3.4 -6,-0.0 -3,-1.9 -0.985 80.1 135.6-128.5 123.5 21.1 -1.6 36.5 30 20 A A E -A 43 0A 0 13,-2.1 13,-2.8 -2,-0.4 2,-0.4 -0.993 57.9-105.8-163.4 151.3 19.5 -2.4 39.8 31 21 A Y E -A 42 0A 107 114,-0.3 114,-2.6 -2,-0.3 2,-0.3 -0.735 50.7-173.8 -78.8 135.9 17.4 -4.8 41.9 32 22 A I E -AB 41 144A 0 9,-2.3 9,-2.2 -2,-0.4 2,-0.4 -0.916 22.6-147.4-136.4 161.7 14.0 -3.3 42.3 33 23 A K E - B 0 143A 65 110,-2.2 110,-2.9 -2,-0.3 6,-0.0 -0.984 14.1-138.5-130.4 136.5 10.7 -3.8 44.1 34 24 A I 0 0 17 -2,-0.4 108,-0.1 108,-0.2 105,-0.1 -0.851 360.0 360.0 -93.1 123.0 7.2 -2.9 42.9 35 25 A P 0 0 71 0, 0.0 -1,-0.0 0, 0.0 106,-0.0 -0.159 360.0 360.0 -72.0 360.0 5.1 -1.4 45.7 36 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 37 29 A Q 0 0 249 0, 0.0 2,-0.3 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 173.7 5.4 -8.7 48.5 38 30 A M - 0 0 41 -4,-0.1 3,-0.1 3,-0.0 21,-0.0 -0.960 360.0-104.3-151.1 159.7 8.3 -9.9 46.4 39 31 A Q - 0 0 163 -2,-0.3 -7,-0.1 1,-0.1 0, 0.0 -0.636 60.5 -91.5 -77.8 145.6 12.0 -10.8 46.1 40 32 A P - 0 0 52 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.346 42.1-148.2 -62.3 144.0 13.9 -8.0 44.3 41 33 A V E -A 32 0A 9 -9,-2.2 -9,-2.3 -3,-0.1 2,-0.4 -0.912 18.1-112.9-112.8 142.6 14.2 -8.4 40.6 42 34 A K E +A 31 0A 22 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.613 44.1 179.4 -74.2 127.1 17.1 -7.3 38.4 43 35 A A E -A 30 0A 0 -13,-2.8 -13,-2.1 -2,-0.4 2,-0.4 -0.895 21.5-142.4-134.6 156.3 15.9 -4.5 36.1 44 36 A F E -AC 29 52A 0 8,-2.4 8,-2.8 -2,-0.3 2,-1.0 -0.973 11.5-140.5-127.3 128.2 17.5 -2.2 33.4 45 37 A K E + C 0 51A 46 -17,-2.8 6,-0.2 -2,-0.4 -30,-0.1 -0.800 23.4 175.9 -91.8 100.5 16.7 1.5 32.8 46 38 A I E - 0 0 0 4,-1.1 -31,-2.7 -2,-1.0 2,-0.3 0.701 64.8 -9.8 -80.6 -18.9 16.7 1.8 29.0 47 39 A H E > S- C 0 50A 40 3,-1.4 3,-2.4 -33,-0.2 -1,-0.2 -0.962 96.1 -59.7-165.6 161.9 15.6 5.5 29.0 48 40 A N T 3 S+ 0 0 81 -2,-0.3 108,-0.1 1,-0.3 3,-0.0 -0.325 126.8 4.4 -47.1 128.6 14.4 8.3 31.2 49 41 A K T 3 S+ 0 0 32 106,-0.2 109,-2.0 1,-0.1 108,-1.9 0.451 113.1 100.6 72.5 4.5 11.1 7.0 32.7 50 42 A I E < +Cd 47 158A 0 -3,-2.4 -3,-1.4 107,-0.2 -4,-1.1 -0.961 44.1 177.6-133.4 119.1 11.4 3.5 31.1 51 43 A W E -Cd 45 159A 0 107,-2.4 109,-2.2 -2,-0.4 2,-0.4 -0.882 16.1-149.1-117.1 149.6 12.5 0.2 32.7 52 44 A V E -Cd 44 160A 0 -8,-2.8 -8,-2.4 -2,-0.3 109,-0.2 -0.976 5.6-168.4-118.3 126.9 12.8 -3.4 31.4 53 45 A I E - d 0 161A 1 107,-2.7 2,-2.4 -2,-0.4 109,-0.9 -0.921 9.6-157.9-113.5 100.1 12.3 -6.4 33.7 54 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 107,-0.1 -0.318 58.4 103.2 -77.7 60.2 13.4 -9.5 31.8 55 47 A E E S- 0 0 38 -2,-2.4 107,-2.0 39,-0.1 2,-0.2 -0.945 82.7 -97.4-135.4 152.6 11.4 -11.9 34.1 56 48 A R E - d 0 162A 12 29,-0.4 2,-1.5 -2,-0.3 108,-0.2 -0.521 51.3-107.3 -64.6 139.0 8.1 -13.7 33.7 57 49 A D + 0 0 0 106,-0.8 108,-0.2 105,-0.6 4,-0.2 -0.574 65.6 140.4 -81.5 89.9 5.4 -11.5 35.3 58 50 A T + 0 0 48 -2,-1.5 -1,-0.2 7,-0.1 -2,-0.1 0.083 68.7 60.3-102.1 20.0 4.5 -13.3 38.5 59 51 A F S S+ 0 0 52 -21,-0.0 -2,-0.1 -3,-0.0 6,-0.1 0.815 83.3 62.1-116.2 -49.8 4.3 -9.9 40.3 60 52 A T S S+ 0 0 11 1,-0.2 5,-0.1 4,-0.1 -2,-0.1 0.852 105.8 44.9 -62.7 -39.8 1.8 -7.5 39.0 61 53 A N > - 0 0 39 3,-0.3 3,-1.6 -4,-0.2 -1,-0.2 -0.931 68.5-154.0-111.3 119.6 -1.4 -9.6 39.6 62 54 A P G > S+ 0 0 119 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.796 98.2 51.7 -59.4 -33.2 -1.7 -11.3 43.1 63 55 A E G 3 S+ 0 0 177 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.524 105.9 58.2 -80.6 -6.8 -3.9 -14.1 41.6 64 56 A E G < + 0 0 49 -3,-1.6 -3,-0.3 1,-0.1 -1,-0.2 -0.350 63.0 130.2-115.6 49.7 -1.4 -14.7 38.8 65 57 A G < + 0 0 46 -3,-0.6 2,-0.3 -5,-0.1 -1,-0.1 0.351 64.8 54.0 -83.3 5.8 1.6 -15.6 41.1 66 58 A D S S- 0 0 75 -3,-0.1 99,-0.4 2,-0.1 -9,-0.0 -0.976 70.3-136.4-143.4 155.8 2.4 -18.8 39.1 67 59 A L + 0 0 32 -2,-0.3 14,-0.2 97,-0.1 15,-0.1 0.119 60.6 132.1 -96.5 18.8 3.1 -19.9 35.5 68 60 A N - 0 0 112 1,-0.1 -2,-0.1 13,-0.1 97,-0.1 -0.596 57.1-127.4 -75.9 122.1 0.9 -23.0 35.9 69 61 A P - 0 0 66 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.336 24.5-117.7 -62.0 151.5 -1.6 -23.4 33.0 70 62 A P - 0 0 59 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.305 49.1 -68.1 -77.4 173.5 -5.2 -23.8 33.9 71 63 A P 0 0 123 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.451 360.0 360.0 -60.5 134.5 -7.1 -27.1 33.1 72 64 A E 0 0 186 -2,-0.1 0, 0.0 -3,-0.1 0, 0.0 0.995 360.0 360.0 -68.2 360.0 -7.6 -27.3 29.3 73 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 74 67 A Q 0 0 67 0, 0.0 4,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 126.3 -7.8 -23.0 28.3 75 68 A V - 0 0 105 2,-0.1 -3,-0.0 1,-0.1 0, 0.0 -0.515 360.0-113.2 -73.5 136.7 -9.0 -20.6 25.6 76 69 A P S S+ 0 0 113 0, 0.0 2,-1.5 0, 0.0 -1,-0.1 0.826 107.7 56.3 -33.2 -61.7 -8.1 -21.6 22.0 77 70 A V S S+ 0 0 86 328,-0.0 2,-0.3 2,-0.0 -2,-0.1 -0.631 89.2 99.5 -84.2 88.2 -5.6 -18.8 21.2 78 71 A S - 0 0 3 -2,-1.5 2,-0.3 -4,-0.1 88,-0.1 -0.971 48.5-159.0-164.2 158.7 -3.1 -19.3 24.1 79 72 A Y - 0 0 40 -2,-0.3 88,-2.7 2,-0.0 89,-0.5 -0.951 5.1-166.4-154.9 129.6 0.3 -20.8 24.8 80 73 A Y B +H 166 0B 54 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.906 20.1 153.5-121.7 143.8 2.1 -22.1 27.9 81 74 A D > - 0 0 60 84,-0.5 3,-1.9 -2,-0.4 -13,-0.1 -0.561 20.6-164.9-163.7 96.2 5.7 -23.0 28.7 82 75 A S T 3 S+ 0 0 74 1,-0.3 -15,-0.1 -2,-0.1 -14,-0.1 0.651 88.9 61.1 -59.1 -16.0 6.7 -22.6 32.4 83 76 A T T > S+ 0 0 84 -16,-0.1 3,-1.2 2,-0.0 4,-0.3 0.637 74.9 111.3 -87.7 -17.2 10.4 -22.9 31.3 84 77 A Y T < S+ 0 0 6 -3,-1.9 -28,-0.1 1,-0.2 -3,-0.1 -0.391 87.5 7.6 -64.2 131.5 10.5 -19.8 29.0 85 78 A L T 3 S+ 0 0 3 -2,-0.1 -29,-0.4 -30,-0.1 -1,-0.2 0.764 92.5 116.1 71.2 31.6 12.7 -17.0 30.4 86 79 A S < + 0 0 68 -3,-1.2 2,-0.2 -31,-0.1 -2,-0.1 0.646 60.5 69.6 -98.1 -20.2 14.1 -19.0 33.3 87 80 A T S > S- 0 0 66 -4,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.675 82.3-123.4-102.3 155.3 17.8 -19.0 32.2 88 81 A D H > S+ 0 0 68 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.848 111.8 57.7 -63.1 -36.3 20.3 -16.0 32.1 89 82 A N H > S+ 0 0 141 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.913 109.1 46.7 -58.4 -43.5 20.9 -16.6 28.3 90 83 A E H > S+ 0 0 53 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.920 110.9 50.4 -64.2 -46.4 17.2 -16.2 27.7 91 84 A K H X S+ 0 0 22 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.870 110.3 51.1 -61.6 -38.5 17.0 -13.0 29.9 92 85 A D H X S+ 0 0 36 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.917 111.7 47.1 -60.4 -44.5 20.0 -11.6 28.0 93 86 A N H X S+ 0 0 40 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.851 110.7 52.1 -68.6 -36.0 18.2 -12.3 24.7 94 87 A Y H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.928 110.5 48.4 -60.3 -49.0 15.0 -10.8 25.9 95 88 A L H X S+ 0 0 1 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.930 114.6 44.2 -61.1 -47.0 16.8 -7.6 26.9 96 89 A K H X S+ 0 0 41 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.847 113.6 52.5 -67.6 -33.7 18.6 -7.3 23.6 97 90 A G H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.928 111.8 43.7 -65.7 -49.4 15.4 -8.2 21.7 98 91 A V H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.917 113.8 52.8 -61.2 -42.5 13.3 -5.5 23.5 99 92 A T H X S+ 0 0 5 -4,-2.4 4,-2.0 -5,-0.3 -2,-0.2 0.943 108.6 49.9 -55.6 -50.3 16.2 -3.0 23.0 100 93 A K H X S+ 0 0 1 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.869 109.5 51.1 -59.5 -41.0 16.3 -3.8 19.3 101 94 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.852 106.5 52.9 -68.5 -39.0 12.6 -3.2 18.9 102 95 A F H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.904 111.0 48.8 -59.3 -40.8 12.7 0.2 20.7 103 96 A E H X S+ 0 0 14 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.865 110.4 50.0 -67.6 -38.1 15.4 1.2 18.2 104 97 A R H < S+ 0 0 3 -4,-2.0 3,-0.3 2,-0.2 4,-0.3 0.915 113.3 46.3 -62.4 -44.5 13.3 -0.0 15.2 105 98 A I H >< S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.2 6,-0.5 0.960 113.0 49.5 -62.8 -47.0 10.3 2.0 16.5 106 99 A Y H 3< S+ 0 0 10 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.639 96.3 72.0 -70.8 -13.7 12.5 5.0 17.1 107 100 A S T 3< S+ 0 0 47 -4,-0.9 2,-0.3 -3,-0.3 -1,-0.3 0.602 90.7 72.4 -74.9 -11.9 14.0 4.7 13.6 108 101 A T S <> S- 0 0 13 -3,-1.8 4,-1.9 -4,-0.3 5,-0.2 -0.798 86.4-126.3-102.9 149.7 10.6 5.9 12.1 109 102 A D H > S+ 0 0 52 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.920 111.8 52.0 -55.3 -45.6 9.3 9.5 12.3 110 103 A L H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.866 107.9 50.4 -62.3 -40.3 6.0 8.2 13.9 111 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.7 2,-0.2 5,-0.3 0.831 106.5 54.8 -69.6 -34.2 7.8 6.2 16.6 112 105 A R H X S+ 0 0 2 -4,-1.9 4,-1.9 -7,-0.3 -2,-0.2 0.927 111.2 46.5 -61.0 -44.2 10.0 9.2 17.6 113 106 A M H X S+ 0 0 11 -4,-1.9 4,-2.6 2,-0.2 302,-0.3 0.965 115.0 45.7 -58.5 -55.0 6.7 11.1 18.1 114 107 A L H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.901 114.4 45.5 -58.7 -47.9 5.1 8.4 20.1 115 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.864 111.7 53.4 -70.1 -33.4 8.0 7.6 22.4 116 109 A T H X S+ 0 0 12 -4,-1.9 4,-2.3 -5,-0.3 -2,-0.2 0.944 109.8 48.0 -60.6 -48.4 8.6 11.3 23.0 117 110 A S H X S+ 0 0 0 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.902 111.4 51.8 -60.3 -42.5 4.9 11.7 24.0 118 111 A I H >< S+ 0 0 0 -4,-2.3 3,-0.9 2,-0.2 -2,-0.2 0.950 109.7 47.3 -58.9 -50.9 5.2 8.6 26.3 119 112 A V H 3< S+ 0 0 13 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.880 114.0 48.4 -61.1 -38.3 8.3 10.0 28.1 120 113 A R H 3< S+ 0 0 38 -4,-2.3 2,-1.5 1,-0.2 -1,-0.3 0.652 89.2 89.9 -73.3 -15.7 6.7 13.4 28.6 121 114 A G << + 0 0 0 -4,-1.0 -1,-0.2 -3,-0.9 3,-0.1 -0.245 59.6 176.5 -84.2 51.7 3.4 11.8 29.9 122 115 A I - 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0 0 37 -3,-0.4 2,-0.3 -4,-0.1 -1,-0.1 0.025 66.0-126.4 -79.5-178.5 29.1 7.3 42.3 707 309 B S > - 0 0 25 1,-0.1 4,-1.6 -3,-0.1 5,-0.1 -0.952 18.4-128.6-122.9 155.1 29.9 3.6 42.1 708 310 B L H > S+ 0 0 33 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.853 107.5 54.2 -69.0 -34.3 32.9 2.2 40.3 709 311 B Q H > S+ 0 0 71 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.895 104.9 52.5 -70.4 -41.9 30.9 -0.2 38.1 710 312 B Y H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.961 112.6 46.6 -52.3 -50.9 28.6 2.5 36.8 711 313 B M H X S+ 0 0 15 -4,-1.6 4,-1.8 1,-0.2 -2,-0.2 0.825 109.1 52.2 -67.9 -36.0 31.6 4.6 35.7 712 314 B K H X S+ 0 0 20 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.914 113.1 45.7 -63.5 -42.5 33.5 1.7 34.1 713 315 B N H X S+ 0 0 16 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.759 105.9 60.4 -73.4 -27.0 30.4 0.9 32.0 714 316 B V H X S+ 0 0 7 -4,-1.8 4,-2.6 -5,-0.2 -1,-0.2 0.947 112.6 38.7 -59.7 -47.6 29.9 4.6 31.2 715 317 B F H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 6,-0.3 0.799 110.6 58.3 -80.6 -26.8 33.3 4.6 29.5 716 318 B K H X>S+ 0 0 26 -4,-2.1 5,-1.9 2,-0.2 4,-0.7 0.949 112.8 42.7 -55.4 -51.3 32.8 1.1 28.0 717 319 B E H ><5S+ 0 0 15 -4,-2.2 3,-0.9 3,-0.2 -2,-0.2 0.953 113.1 52.0 -61.0 -51.6 29.7 2.6 26.3 718 320 B K H 3<5S+ 0 0 0 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.926 120.4 31.4 -51.9 -53.8 31.5 5.9 25.3 719 321 B Y H 3<5S- 0 0 5 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.365 105.0-121.4 -93.1 5.2 34.5 4.3 23.6 720 322 B L T <<5 - 0 0 10 -3,-0.9 12,-0.4 -4,-0.7 -3,-0.2 0.901 46.6-176.5 56.9 45.0 32.6 1.1 22.4 721 323 B L < - 0 0 5 -5,-1.9 2,-0.2 -6,-0.3 10,-0.2 -0.421 22.5-126.8 -75.4 145.2 35.0 -1.1 24.3 722 324 B S E -F 730 0P 35 8,-2.6 8,-2.0 -2,-0.1 2,-0.4 -0.597 19.2-154.3 -84.3 154.7 34.9 -4.9 24.1 723 325 B E E -F 729 0P 71 6,-0.2 6,-0.2 -2,-0.2 2,-0.0 -0.984 6.5-150.7-134.9 121.4 34.6 -6.9 27.3 724 326 B D > - 0 0 79 4,-2.1 3,-1.8 -2,-0.4 4,-0.0 -0.186 40.4 -84.6 -85.2-179.2 35.8 -10.5 27.6 725 327 B T T 3 S+ 0 0 155 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.714 129.2 54.1 -62.5 -24.0 34.5 -13.3 29.9 726 328 B S T 3 S- 0 0 106 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.671 121.0-107.2 -75.6 -20.7 36.8 -12.1 32.7 727 329 B G < + 0 0 29 -3,-1.8 2,-0.5 1,-0.3 -2,-0.1 0.645 69.0 150.7 95.0 21.5 35.3 -8.6 32.5 728 330 B K - 0 0 112 -4,-0.0 -4,-2.1 1,-0.0 2,-0.3 -0.768 39.1-135.0 -92.2 129.1 38.5 -7.2 30.9 729 331 B F E +F 723 0P 9 -2,-0.5 2,-0.3 -37,-0.3 -6,-0.2 -0.610 28.9 166.6 -84.9 138.1 38.1 -4.2 28.5 730 332 B S E -F 722 0P 62 -8,-2.0 -8,-2.6 -2,-0.3 2,-0.5 -0.945 38.0-106.6-138.3 165.3 39.9 -3.9 25.1 731 333 B V - 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