==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-NOV-01 1KFW . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTHROBACTER SP.; . AUTHOR M.AYATI,D.MANDELMAN,N.AGHAJARI,R.HASER . 435 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16029.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 291 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 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 . 23 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 21.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.1 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 2 1 1 1 0 0 2 0 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 3 3 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 PARALLEL BRIDGES PER LADDER . 5 3 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 1 0 1 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 10 A P 0 0 169 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.1 25.8 61.4 42.4 2 11 A L - 0 0 99 432,-0.1 431,-2.3 431,-0.1 2,-0.3 -0.422 360.0-164.8 -66.0 133.1 26.6 62.0 38.7 3 12 A T B -A 432 0A 38 429,-0.3 2,-2.0 2,-0.2 429,-0.3 -0.858 31.3-115.3-119.9 155.2 24.1 60.4 36.4 4 13 A S S S+ 0 0 0 427,-2.3 2,-0.3 -2,-0.3 427,-0.1 -0.504 84.5 94.7 -86.9 67.9 24.3 59.7 32.7 5 14 A T S S- 0 0 11 -2,-2.0 2,-0.6 5,-0.1 5,-0.2 -0.943 76.3-123.3-150.0 169.1 21.4 62.1 32.0 6 15 A V B > S-B 9 0B 3 3,-2.7 3,-1.0 -2,-0.3 421,-0.1 -0.951 101.0 -31.0-118.5 97.9 20.6 65.6 31.0 7 16 A N T 3 S- 0 0 61 -2,-0.6 420,-3.2 1,-0.3 -1,-0.1 0.891 129.4 -42.8 54.6 42.6 18.4 66.7 33.9 8 17 A G T 3 S+ 0 0 10 1,-0.2 421,-2.3 418,-0.2 2,-0.3 0.562 120.0 102.9 84.0 8.6 17.1 63.2 34.3 9 18 A Y B < -B 6 0B 10 -3,-1.0 -3,-2.7 418,-0.2 390,-0.3 -0.942 64.5-128.5-125.1 147.7 16.6 62.3 30.7 10 19 A R E -c 399 0C 16 388,-2.6 390,-2.7 -2,-0.3 2,-0.3 -0.621 14.3-170.3 -92.2 152.9 18.7 60.2 28.3 11 20 A N E -c 400 0C 0 -2,-0.2 29,-2.5 388,-0.2 30,-1.2 -0.796 16.7-169.7-144.1 90.5 19.9 61.5 24.9 12 21 A V E -cd 401 41C 1 388,-2.5 390,-2.3 -2,-0.3 2,-0.4 -0.698 4.1-167.1 -89.2 134.6 21.4 58.6 23.0 13 22 A G E -cd 402 42C 0 28,-2.8 30,-2.2 -2,-0.4 2,-0.4 -0.978 15.2-137.0-127.9 130.4 23.3 59.0 19.8 14 23 A Y E - d 0 43C 0 388,-2.6 391,-2.6 -2,-0.4 2,-0.6 -0.666 14.5-157.9 -83.3 134.7 24.3 56.3 17.3 15 24 A F E - d 0 44C 0 28,-2.9 30,-2.8 -2,-0.4 2,-0.4 -0.964 15.7-135.0-114.5 118.3 27.9 56.5 16.0 16 25 A A E > - d 0 45C 2 -2,-0.6 3,-1.1 28,-0.2 4,-0.3 -0.613 2.6-149.3 -79.7 125.4 28.4 54.7 12.7 17 26 A Q G > S+ 0 0 13 28,-3.1 3,-0.9 -2,-0.4 29,-0.1 0.901 100.7 48.1 -54.9 -44.9 31.5 52.6 12.4 18 27 A W G > S+ 0 0 100 27,-0.3 3,-1.5 1,-0.2 5,-0.4 0.574 88.3 86.8 -74.9 -11.8 31.7 53.3 8.6 19 28 A G G < S+ 0 0 1 -3,-1.1 6,-3.1 1,-0.3 -1,-0.2 0.688 73.2 71.7 -64.4 -18.1 31.2 57.1 9.0 20 29 A V G < S+ 0 0 7 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.1 0.622 98.2 52.6 -73.4 -12.1 34.9 57.7 9.5 21 30 A Y S X S- 0 0 95 -3,-1.5 3,-1.1 4,-0.1 -2,-0.1 0.728 123.3 -1.6 -88.4-109.8 35.5 57.0 5.8 22 31 A G T 3 S+ 0 0 63 1,-0.3 -3,-0.1 -4,-0.3 -2,-0.1 0.883 136.2 48.9 -52.0 -46.0 33.6 58.7 3.0 23 32 A R T 3 S- 0 0 24 -5,-0.4 -1,-0.3 2,-0.1 -3,-0.1 0.699 96.1-148.6 -68.8 -18.2 31.4 60.8 5.3 24 33 A A < + 0 0 58 -3,-1.1 2,-0.7 1,-0.2 -4,-0.3 0.858 40.4 152.4 51.1 41.2 34.6 61.8 7.2 25 34 A F + 0 0 4 -6,-3.1 2,-0.3 -9,-0.1 -1,-0.2 -0.902 15.8 169.6-106.0 111.4 32.7 62.0 10.5 26 35 A Q >> - 0 0 42 -2,-0.7 3,-1.7 -3,-0.1 4,-0.6 -0.787 49.4 -98.4-119.1 162.8 35.0 61.3 13.4 27 36 A A H >> S+ 0 0 0 -2,-0.3 4,-1.1 1,-0.3 3,-1.0 0.772 113.3 71.6 -48.4 -33.7 34.6 61.6 17.2 28 37 A K H >> S+ 0 0 71 60,-0.4 4,-2.3 1,-0.3 3,-0.7 0.876 90.5 59.0 -53.8 -39.8 36.5 65.0 17.2 29 38 A Q H <> S+ 0 0 61 -3,-1.7 4,-1.7 1,-0.3 6,-0.4 0.830 99.7 57.3 -60.0 -32.3 33.5 66.7 15.6 30 39 A L H << S+ 0 0 2 -3,-1.0 6,-2.6 -4,-0.6 4,-0.4 0.828 111.8 43.5 -67.8 -30.8 31.3 65.7 18.5 31 40 A D H X< S+ 0 0 38 -4,-1.1 3,-1.2 -3,-0.7 -2,-0.2 0.976 115.4 42.7 -78.0 -59.8 33.7 67.5 20.8 32 41 A V H 3< S+ 0 0 88 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.750 113.9 53.2 -59.8 -26.3 34.4 70.7 18.9 33 42 A S T 3< S- 0 0 33 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.663 107.0-124.1 -83.7 -17.8 30.7 71.1 18.0 34 43 A G S < S+ 0 0 35 -3,-1.2 4,-0.5 -4,-0.4 3,-0.4 0.428 78.0 121.5 87.9 0.1 29.5 70.8 21.6 35 44 A T > + 0 0 3 -6,-0.4 3,-1.6 -5,-0.2 4,-0.3 0.888 65.4 59.0 -63.0 -40.8 27.3 67.9 20.6 36 45 A A G > S+ 0 0 1 -6,-2.6 3,-1.4 1,-0.3 -1,-0.2 0.832 96.6 62.2 -58.9 -32.7 28.9 65.4 23.0 37 46 A K G 3 S+ 0 0 125 -3,-0.4 -1,-0.3 -7,-0.4 -2,-0.2 0.736 105.1 48.8 -66.0 -20.4 28.0 67.7 26.0 38 47 A N G < S+ 0 0 26 -3,-1.6 2,-0.3 -4,-0.5 -1,-0.3 0.400 99.0 83.8 -99.3 2.1 24.4 67.2 25.1 39 48 A L < - 0 0 0 -3,-1.4 -27,-0.2 -4,-0.3 3,-0.1 -0.734 47.4-175.3-105.3 154.8 24.6 63.4 24.8 40 49 A T S S+ 0 0 0 -29,-2.5 79,-2.2 1,-0.4 2,-0.3 0.618 75.8 21.6-116.3 -29.8 24.4 60.8 27.6 41 50 A H E -de 12 119C 0 -30,-1.2 -28,-2.8 77,-0.2 2,-0.5 -0.999 58.9-158.5-143.3 142.5 25.1 57.6 25.6 42 51 A I E -de 13 120C 0 77,-1.8 79,-3.2 -2,-0.3 2,-0.7 -0.989 12.5-151.1-123.3 121.2 26.8 56.8 22.3 43 52 A N E -de 14 121C 2 -30,-2.2 -28,-2.9 -2,-0.5 2,-0.6 -0.849 11.8-144.5 -94.1 113.9 25.9 53.5 20.7 44 53 A Y E -de 15 122C 0 77,-3.5 79,-2.8 -2,-0.7 2,-0.5 -0.693 27.4-119.5 -80.4 120.6 28.8 52.3 18.6 45 54 A S E +de 16 123C 0 -30,-2.8 -28,-3.1 -2,-0.6 -27,-0.3 -0.928 66.1 12.1-111.5 121.3 27.4 50.6 15.5 46 55 A F E + 0 0 20 77,-0.7 2,-0.4 -2,-0.5 78,-0.2 0.642 32.1 169.2-144.9-178.4 28.1 47.8 15.1 47 56 A G E - e 0 124C 1 76,-1.9 78,-2.8 -3,-0.1 2,-0.2 -0.929 36.5-141.7-114.6 137.5 29.4 44.5 16.4 48 57 A N - 0 0 4 9,-0.4 9,-0.8 -2,-0.4 2,-0.5 -0.548 5.2-130.4 -99.2 165.3 28.8 41.5 14.2 49 58 A I B -K 56 0D 1 80,-0.2 23,-0.3 -2,-0.2 2,-0.2 -0.981 29.9-116.7-117.1 125.2 27.9 37.9 15.2 50 59 A N > - 0 0 19 5,-3.0 4,-2.0 -2,-0.5 5,-0.2 -0.429 12.2-149.2 -65.9 127.1 30.0 35.2 13.5 51 60 A N T 4 S+ 0 0 48 -2,-0.2 -1,-0.1 1,-0.2 20,-0.1 0.770 96.4 41.0 -66.3 -26.6 28.0 32.9 11.3 52 61 A Q T 4 S+ 0 0 163 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.897 128.9 24.0 -88.9 -46.0 30.3 30.0 12.1 53 62 A T T 4 S- 0 0 60 2,-0.1 -2,-0.2 93,-0.0 3,-0.1 0.567 90.7-136.0 -96.9 -11.6 31.1 30.3 15.8 54 63 A L < + 0 0 36 -4,-2.0 2,-0.3 1,-0.2 -3,-0.1 0.895 66.0 112.6 55.5 45.2 27.9 32.2 16.8 55 64 A T S S- 0 0 18 -5,-0.2 -5,-3.0 94,-0.1 -1,-0.2 -0.880 78.0 -90.0-139.0 167.4 30.0 34.6 18.9 56 65 A a B +K 49 0D 8 90,-0.5 2,-0.3 -2,-0.3 -7,-0.2 -0.522 58.3 168.8 -75.0 150.8 31.0 38.3 18.9 57 66 A F - 0 0 33 -9,-0.8 2,-0.4 -2,-0.2 -9,-0.4 -0.968 36.1-125.1-157.8 172.2 34.2 38.7 17.1 58 67 A M + 0 0 27 -2,-0.3 2,-0.3 -11,-0.1 16,-0.1 -0.989 41.1 146.1-129.3 120.0 36.7 41.1 15.5 59 68 A A - 0 0 30 -2,-0.4 17,-1.7 2,-0.1 2,-0.4 -0.909 45.8-128.4-145.1 171.5 37.7 40.7 11.9 60 69 A N E +L 75 0E 91 -2,-0.3 2,-0.4 15,-0.2 15,-0.2 -0.762 58.0 125.5-127.5 82.5 38.7 42.8 8.9 61 70 A K E -L 74 0E 112 13,-1.8 13,-2.7 -2,-0.4 -2,-0.1 -0.982 57.8-114.6-144.2 128.0 36.5 41.7 6.0 62 71 A A - 0 0 88 -2,-0.4 2,-0.4 11,-0.2 13,-0.1 -0.245 30.5-111.0 -63.5 145.3 34.2 43.8 3.9 63 72 A Q - 0 0 77 10,-0.1 7,-0.2 1,-0.1 -1,-0.1 -0.630 44.6-169.9 -74.2 129.2 30.4 43.4 4.0 64 73 A G - 0 0 35 5,-2.2 2,-0.2 -2,-0.4 5,-0.1 -0.140 17.1-103.3-104.9-156.9 29.4 41.8 0.7 65 74 A T S S+ 0 0 136 4,-0.1 3,-0.4 -2,-0.1 -1,-0.1 -0.675 72.1 52.5-122.7 179.7 26.1 41.2 -1.0 66 75 A G S > S- 0 0 56 -2,-0.2 3,-1.4 1,-0.2 4,-0.3 -0.143 108.1 -51.1 82.1 176.2 24.0 38.1 -1.5 67 76 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.2 0, 0.0 3,-0.2 0.680 140.2 43.0 -61.9 -18.5 22.9 35.7 1.3 68 77 A N T > S+ 0 0 109 -3,-0.4 3,-1.6 1,-0.1 -2,-0.2 0.309 77.5 109.9-111.4 9.2 26.4 35.3 2.6 69 78 A G T < S+ 0 0 9 -3,-1.4 -5,-2.2 1,-0.3 -1,-0.1 0.799 80.5 47.4 -54.1 -33.9 27.6 38.9 2.4 70 79 A S T > S+ 0 0 8 -4,-0.3 3,-1.8 -7,-0.2 2,-0.4 0.519 78.5 125.1 -88.1 -4.5 27.7 39.4 6.2 71 80 A D T < S- 0 0 25 -3,-1.6 -21,-0.1 1,-0.3 -3,-0.1 -0.389 95.2 -15.9 -60.8 113.1 29.5 36.1 6.9 72 81 A G T 3 S+ 0 0 11 -2,-0.4 -1,-0.3 -23,-0.3 -22,-0.1 0.587 96.5 159.4 68.7 11.6 32.6 37.1 9.0 73 82 A A < + 0 0 1 -3,-1.8 2,-0.3 -24,-0.1 -1,-0.2 -0.353 7.9 132.7 -68.7 144.1 32.2 40.7 8.0 74 83 A G E -L 61 0E 14 -13,-2.7 -13,-1.8 -16,-0.1 2,-0.2 -0.961 48.5-133.8-179.2 164.1 33.9 43.3 10.2 75 84 A D E > +L 60 0E 27 -2,-0.3 4,-2.3 -15,-0.2 -15,-0.2 -0.568 28.7 160.9-135.4 73.1 36.1 46.4 10.4 76 85 A A H >>S+ 0 0 2 -17,-1.7 4,-2.7 1,-0.2 5,-1.5 0.802 77.7 63.1 -60.4 -28.6 38.8 46.0 13.0 77 86 A W H >>S+ 0 0 88 3,-0.2 5,-3.3 2,-0.2 4,-0.8 0.970 108.0 37.8 -61.7 -54.7 40.6 48.8 11.2 78 87 A A H 45S+ 0 0 0 3,-0.2 26,-2.7 1,-0.2 27,-0.2 0.897 118.2 53.9 -64.2 -39.2 37.9 51.5 11.8 79 88 A D H <5S- 0 0 3 -4,-2.3 26,-2.8 24,-0.2 27,-0.3 0.953 138.2 -25.3 -61.6 -57.1 37.3 50.1 15.3 80 89 A F H <5S+ 0 0 0 -4,-2.7 22,-1.6 23,-0.2 -3,-0.2 0.437 123.6 67.9-143.0 1.6 40.8 50.1 16.8 81 90 A G T << + 0 0 2 -5,-1.5 -4,-0.2 -4,-0.8 22,-0.2 0.882 69.3 97.8 -92.4 -41.7 43.5 49.9 14.2 82 91 A M < - 0 0 30 -5,-3.3 21,-3.1 -6,-0.2 2,-0.3 -0.226 67.5-135.7 -52.9 124.4 43.3 53.2 12.3 83 92 A G - 0 0 43 19,-0.2 2,-0.4 12,-0.0 -1,-0.1 -0.664 13.0-146.5 -88.2 136.9 45.8 55.8 13.5 84 93 A Y - 0 0 12 -2,-0.3 11,-2.5 19,-0.1 5,-0.1 -0.866 9.9-132.5-106.1 134.9 44.7 59.4 14.0 85 94 A A >> - 0 0 46 -2,-0.4 3,-2.0 9,-0.2 4,-1.3 -0.344 31.5-105.0 -76.5 161.5 46.9 62.5 13.4 86 95 A A T 34 S+ 0 0 45 1,-0.3 3,-0.1 2,-0.2 -1,-0.1 0.811 121.4 53.0 -57.1 -32.7 47.1 65.2 16.1 87 96 A D T 34 S+ 0 0 101 1,-0.2 -1,-0.3 3,-0.0 6,-0.0 0.386 114.0 42.5 -85.6 4.1 44.9 67.5 14.0 88 97 A K T <4 S+ 0 0 108 -3,-2.0 -60,-0.4 5,-0.0 -2,-0.2 0.493 94.8 93.7-123.8 -11.3 42.2 64.9 13.6 89 98 A S S < S- 0 0 1 -4,-1.3 5,-0.1 -3,-0.1 18,-0.0 -0.402 74.3-126.9 -85.4 161.6 42.0 63.4 17.2 90 99 A V S S+ 0 0 9 1,-0.2 -1,-0.1 -2,-0.1 17,-0.1 0.910 112.0 47.4 -70.4 -42.8 39.8 64.4 20.1 91 100 A S S S- 0 0 57 2,-0.2 -1,-0.2 1,-0.1 3,-0.1 0.727 108.7-122.4 -71.7 -23.4 42.7 64.9 22.4 92 101 A G S S+ 0 0 44 1,-0.4 2,-0.3 -7,-0.2 -6,-0.1 0.449 80.8 104.5 93.0 0.5 44.7 67.0 19.9 93 102 A K S S- 0 0 158 -8,-0.1 -1,-0.4 -6,-0.0 -2,-0.2 -0.877 73.6-113.4-115.2 147.9 47.5 64.5 20.1 94 103 A A - 0 0 44 -2,-0.3 -9,-0.2 -3,-0.1 2,-0.2 -0.444 36.2 -98.4 -79.7 152.6 48.4 61.8 17.5 95 104 A D - 0 0 21 -11,-2.5 2,-0.2 -2,-0.1 -1,-0.1 -0.525 44.9-141.7 -69.1 134.1 48.1 58.1 18.1 96 105 A T > - 0 0 56 -2,-0.2 3,-1.7 1,-0.1 -12,-0.1 -0.611 19.5-112.3 -98.9 160.2 51.6 56.8 19.1 97 106 A W T 3 S+ 0 0 224 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.822 114.2 61.1 -56.7 -34.2 53.2 53.5 18.1 98 107 A D T 3 S+ 0 0 91 2,-0.0 -1,-0.3 67,-0.0 -3,-0.0 0.570 78.4 106.9 -72.4 -10.1 53.0 52.4 21.8 99 108 A Q < - 0 0 38 -3,-1.7 67,-0.1 1,-0.2 71,-0.0 -0.566 52.7-163.8 -75.7 121.2 49.2 52.6 21.9 100 109 A P S S+ 0 0 76 0, 0.0 66,-3.6 0, 0.0 2,-0.4 0.690 80.9 55.9 -75.0 -14.2 47.5 49.1 22.0 101 110 A L + 0 0 6 64,-0.2 2,-0.2 69,-0.1 -20,-0.1 -0.969 60.3 137.0-125.7 129.4 44.3 51.0 21.1 102 111 A A > + 0 0 0 -22,-1.6 4,-1.8 -2,-0.4 3,-0.4 -0.400 36.8 69.5-136.9-147.4 43.7 53.3 18.2 103 112 A G H > S- 0 0 0 -21,-3.1 4,-1.5 1,-0.2 -24,-0.2 -0.051 110.0 -41.2 59.8-164.0 40.7 53.7 15.8 104 113 A S H > S+ 0 0 0 -26,-2.7 4,-2.7 1,-0.2 5,-0.2 0.759 133.5 67.2 -69.6 -25.0 37.3 55.1 16.9 105 114 A F H > S+ 0 0 0 -26,-2.8 4,-1.6 -3,-0.4 -1,-0.2 0.942 106.3 40.6 -60.8 -46.0 37.5 53.1 20.1 106 115 A N H X S+ 0 0 15 -4,-1.8 4,-2.1 -27,-0.3 -1,-0.2 0.857 112.9 55.2 -70.9 -33.8 40.4 55.2 21.3 107 116 A Q H X S+ 0 0 0 -4,-1.5 4,-1.5 1,-0.2 -2,-0.2 0.896 109.9 45.9 -65.9 -38.3 38.7 58.4 19.9 108 117 A L H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.838 108.4 57.2 -72.1 -31.4 35.6 57.7 21.9 109 118 A K H X S+ 0 0 95 -4,-1.6 4,-1.5 -5,-0.2 -2,-0.2 0.920 107.9 47.7 -63.5 -41.7 37.8 56.9 24.9 110 119 A Q H < S+ 0 0 27 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.841 109.8 53.0 -67.4 -33.2 39.2 60.5 24.5 111 120 A L H >< S+ 0 0 0 -4,-1.5 3,-1.4 1,-0.2 4,-0.4 0.898 106.2 52.2 -69.3 -39.8 35.7 61.9 24.2 112 121 A K H >< S+ 0 0 31 -4,-2.5 3,-1.2 1,-0.3 -1,-0.2 0.854 100.6 63.8 -63.9 -33.2 34.7 60.2 27.5 113 122 A A T 3< S+ 0 0 86 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.673 107.9 41.6 -64.6 -16.6 37.7 61.8 29.1 114 123 A K T < S+ 0 0 108 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.403 117.0 49.9-109.1 -0.7 36.1 65.2 28.4 115 124 A N X - 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