==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-OCT-01 1K7D . COMPND 2 MOLECULE: PENICILLIN ACYLASE ALPHA SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.M.H.HENSGENS,E.KEIZER,H.J.SNIJDER,B.W.DIJKSTRA . 763 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28548.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 482 63.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 124 16.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 2 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 . 30 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 0.9 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 2 1 0 1 3 3 2 1 1 0 2 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 3 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 0 0 PARALLEL BRIDGES PER LADDER . 6 4 4 2 3 2 4 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 . 3 2 1 0 1 0 0 0 1 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 3 A S > 0 0 88 0, 0.0 3,-1.3 0, 0.0 19,-0.3 0.000 360.0 360.0 360.0 121.7 13.3 -23.1 30.9 2 4 A S T 3 + 0 0 68 1,-0.2 19,-0.2 18,-0.1 22,-0.1 0.473 360.0 54.0 -62.3 -6.9 13.9 -23.6 27.2 3 5 A S T 3 S+ 0 0 23 760,-0.1 759,-2.5 17,-0.1 2,-0.3 0.520 89.6 102.1-102.1 -2.7 10.5 -25.2 26.7 4 6 A E E < -A 761 0A 66 -3,-1.3 16,-0.5 757,-0.2 2,-0.4 -0.584 45.7-176.7 -91.4 138.3 8.6 -22.3 28.3 5 7 A I E -AB 760 19A 0 755,-2.5 755,-3.1 -2,-0.3 2,-0.5 -0.999 11.8-156.7-130.2 123.8 6.8 -19.6 26.3 6 8 A K E -AB 759 18A 74 12,-2.5 12,-3.3 -2,-0.4 2,-0.5 -0.899 5.6-167.0-108.2 132.3 5.2 -16.8 28.2 7 9 A I E +AB 758 17A 4 751,-3.1 751,-2.2 -2,-0.5 2,-0.4 -0.984 8.6 176.0-119.1 122.1 2.3 -14.8 26.8 8 10 A V E -AB 757 16A 0 8,-2.4 8,-2.0 -2,-0.5 2,-0.4 -0.992 11.5-159.5-128.2 129.6 1.2 -11.5 28.3 9 11 A R E -AB 756 15A 25 747,-2.0 746,-2.7 -2,-0.4 747,-1.2 -0.847 11.0-142.2-109.5 145.9 -1.4 -9.3 26.9 10 12 A D E > -A 754 0A 0 4,-1.6 3,-2.2 -2,-0.4 744,-0.2 -0.159 44.1 -71.9 -94.0-169.3 -1.8 -5.6 27.7 11 13 A E T 3 S+ 0 0 101 742,-0.5 743,-0.1 1,-0.3 -1,-0.0 0.539 134.0 47.1 -69.9 -5.6 -4.9 -3.5 28.3 12 14 A Y T 3 S- 0 0 64 2,-0.1 702,-0.5 701,-0.0 -1,-0.3 0.403 119.5-105.8-109.3 -1.7 -5.7 -3.6 24.6 13 15 A G < + 0 0 3 -3,-2.2 -2,-0.1 1,-0.3 714,-0.1 0.420 67.7 152.9 92.9 0.9 -5.2 -7.3 24.2 14 16 A M - 0 0 0 1,-0.1 -4,-1.6 -5,-0.1 -1,-0.3 -0.498 39.8-130.6 -69.2 122.7 -1.9 -6.9 22.4 15 17 A P E -B 9 0A 0 0, 0.0 228,-1.5 0, 0.0 2,-0.4 -0.493 18.8-165.7 -82.9 141.2 0.2 -10.0 23.0 16 18 A H E -Bc 8 243A 0 -8,-2.0 -8,-2.4 226,-0.2 2,-0.5 -0.998 12.4-154.8-122.2 125.5 3.9 -10.1 24.1 17 19 A I E -Bc 7 244A 0 226,-2.1 228,-1.9 -2,-0.4 2,-0.5 -0.877 6.4-166.8-104.2 130.5 5.7 -13.3 23.7 18 20 A Y E +Bc 6 245A 32 -12,-3.3 -12,-2.5 -2,-0.5 2,-0.3 -0.976 24.4 144.1-119.1 124.1 8.7 -14.3 25.9 19 21 A A E -B 5 0A 8 226,-1.6 228,-0.3 -2,-0.5 -14,-0.1 -0.993 46.7-133.4-155.3 155.1 10.9 -17.3 24.8 20 22 A N S S+ 0 0 99 -16,-0.5 227,-0.7 -2,-0.3 2,-0.3 0.899 84.3 35.1 -77.2 -46.2 14.4 -18.5 24.8 21 23 A D S > S- 0 0 57 -19,-0.2 4,-2.2 225,-0.1 5,-0.2 -0.717 83.1-106.5-117.7 163.8 14.9 -19.8 21.2 22 24 A T H > S+ 0 0 5 -2,-0.3 4,-2.3 1,-0.2 5,-0.3 0.898 114.2 49.1 -47.6 -55.1 13.7 -19.0 17.8 23 25 A W H > S+ 0 0 13 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.917 113.3 46.8 -59.0 -44.2 11.1 -21.9 17.3 24 26 A H H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.889 110.2 54.5 -64.8 -39.0 9.5 -21.2 20.7 25 27 A L H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 3,-0.3 0.971 113.7 39.0 -60.4 -56.0 9.3 -17.5 20.1 26 28 A F H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.789 109.8 60.9 -69.2 -24.8 7.4 -17.8 16.7 27 29 A Y H X S+ 0 0 26 -4,-1.9 4,-2.6 -5,-0.3 -1,-0.2 0.924 106.3 49.8 -58.8 -42.2 5.3 -20.7 18.1 28 30 A G H X S+ 0 0 0 -4,-1.8 4,-2.1 -3,-0.3 -2,-0.2 0.892 110.3 46.8 -65.8 -44.6 4.1 -18.1 20.6 29 31 A Y H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 5,-0.2 0.966 113.2 50.7 -60.2 -49.8 3.3 -15.5 18.0 30 32 A G H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.878 108.5 52.9 -56.9 -41.6 1.5 -18.2 16.0 31 33 A Y H X S+ 0 0 1 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.954 111.1 43.3 -56.2 -60.1 -0.5 -19.3 19.0 32 34 A V H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.797 111.4 56.4 -59.7 -29.7 -1.8 -15.9 19.9 33 35 A V H X S+ 0 0 0 -4,-2.1 4,-3.5 2,-0.2 5,-0.2 0.926 105.5 50.1 -67.7 -44.8 -2.6 -15.1 16.2 34 36 A A H X S+ 0 0 2 -4,-2.1 4,-0.6 1,-0.2 -1,-0.2 0.757 111.5 51.1 -67.3 -21.7 -4.7 -18.2 15.9 35 37 A Q H < S+ 0 0 34 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.862 119.8 33.0 -75.2 -40.0 -6.5 -17.0 19.0 36 38 A D H < S+ 0 0 11 -4,-1.8 680,-2.5 1,-0.1 -2,-0.2 0.835 134.7 14.2 -91.2 -36.8 -7.1 -13.5 17.6 37 39 A R H X + 0 0 5 -4,-3.5 4,-2.9 -5,-0.2 5,-0.3 0.088 69.8 135.6-135.2 30.0 -7.6 -13.9 13.9 38 40 A L H X S+ 0 0 4 -4,-0.6 4,-2.5 1,-0.2 5,-0.2 0.844 80.9 43.5 -49.8 -51.5 -8.2 -17.5 12.9 39 41 A F H > S+ 0 0 8 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.942 115.8 49.5 -60.0 -45.9 -11.1 -16.9 10.5 40 42 A Q H > S+ 0 0 5 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.899 114.5 44.3 -59.0 -42.3 -9.3 -13.9 9.0 41 43 A M H X S+ 0 0 1 -4,-2.9 4,-2.2 2,-0.2 -1,-0.2 0.859 111.7 52.9 -73.4 -34.4 -6.1 -15.9 8.5 42 44 A E H X S+ 0 0 1 -4,-2.5 4,-1.7 -5,-0.3 -2,-0.2 0.916 113.1 44.1 -64.7 -44.3 -7.9 -19.0 7.2 43 45 A M H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.806 111.6 53.7 -74.3 -28.2 -9.7 -16.8 4.6 44 46 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.2 -1,-0.2 0.849 107.4 51.1 -68.2 -38.3 -6.4 -15.1 3.9 45 47 A R H X S+ 0 0 22 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.914 111.1 48.7 -62.7 -38.5 -4.7 -18.4 3.2 46 48 A R H X>S+ 0 0 19 -4,-1.7 5,-2.2 1,-0.2 4,-1.3 0.875 111.9 49.2 -72.0 -34.0 -7.5 -19.3 0.9 47 49 A S H <5S+ 0 0 0 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.888 111.9 47.2 -72.0 -40.2 -7.2 -16.0 -0.9 48 50 A T H <5S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.657 121.1 37.5 -78.7 -14.0 -3.4 -16.2 -1.3 49 51 A Q H <5S- 0 0 31 -4,-1.1 -2,-0.2 -5,-0.2 -1,-0.2 0.507 108.4-114.6-113.0 -7.4 -3.6 -19.8 -2.6 50 52 A G T <5S+ 0 0 0 -4,-1.3 -3,-0.2 -5,-0.1 -4,-0.1 0.898 77.1 121.5 74.1 44.0 -6.8 -19.7 -4.7 51 53 A T < + 0 0 25 -5,-2.2 4,-0.3 -6,-0.1 -4,-0.2 -0.022 33.2 108.0-122.8 28.8 -8.9 -22.1 -2.6 52 54 A V S >> S+ 0 0 0 -6,-0.5 4,-2.9 8,-0.2 3,-1.7 0.893 71.0 60.6 -73.7 -44.4 -11.9 -19.8 -1.8 53 55 A A H 3> S+ 0 0 0 7,-0.5 4,-2.7 1,-0.3 263,-2.6 0.825 89.6 72.3 -51.8 -35.7 -14.4 -21.5 -4.1 54 56 A E H 34 S+ 0 0 68 261,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.808 118.4 18.9 -50.2 -33.2 -14.0 -24.8 -2.2 55 57 A V H <4 S+ 0 0 17 -3,-1.7 -2,-0.2 -4,-0.3 -1,-0.2 0.651 134.9 38.0-113.1 -24.0 -15.9 -23.1 0.6 56 58 A L H < S- 0 0 42 -4,-2.9 3,-0.3 1,-0.2 -3,-0.2 0.543 99.2-131.6-109.7 -5.3 -17.7 -20.1 -1.0 57 59 A G >< - 0 0 7 -4,-2.7 3,-2.4 -5,-0.3 -1,-0.2 -0.228 45.6 -26.9 90.9-179.7 -18.8 -21.5 -4.4 58 60 A K G > S+ 0 0 159 258,-0.5 3,-1.2 1,-0.3 4,-0.4 0.570 113.1 76.7 -55.3 -18.5 -18.7 -20.7 -8.1 59 61 A D G 3 S+ 0 0 135 -3,-0.3 -1,-0.3 1,-0.2 4,-0.2 0.716 101.1 45.6 -68.5 -13.4 -18.7 -17.0 -7.7 60 62 A F G <> S+ 0 0 39 -3,-2.4 4,-2.3 2,-0.1 -7,-0.5 0.184 79.3 99.9-112.6 17.5 -15.0 -17.4 -6.9 61 63 A V H <> S+ 0 0 13 -3,-1.2 4,-2.9 2,-0.2 5,-0.2 0.962 88.9 43.6 -66.0 -50.3 -13.8 -19.8 -9.6 62 64 A K H > S+ 0 0 140 -4,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.881 113.0 53.4 -61.1 -39.2 -12.3 -17.1 -11.7 63 65 A F H > S+ 0 0 37 -4,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.939 110.9 46.8 -56.9 -50.4 -10.7 -15.5 -8.6 64 66 A D H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.912 112.4 48.7 -60.6 -49.0 -9.1 -18.8 -7.7 65 67 A K H X S+ 0 0 46 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.934 110.7 52.4 -57.0 -44.1 -7.8 -19.4 -11.3 66 68 A D H X S+ 0 0 63 -4,-2.7 4,-0.7 -5,-0.2 -2,-0.2 0.922 108.2 49.8 -61.2 -44.6 -6.4 -15.9 -11.3 67 69 A I H >< S+ 0 0 24 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.948 111.9 47.6 -58.2 -47.6 -4.5 -16.3 -8.0 68 70 A R H >< S+ 0 0 16 -4,-2.2 3,-0.9 1,-0.3 -1,-0.2 0.784 106.9 56.6 -69.7 -26.4 -2.9 -19.6 -9.1 69 71 A R H 3< S+ 0 0 31 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.619 101.4 60.2 -77.7 -12.0 -1.9 -18.2 -12.5 70 72 A N T << S+ 0 0 36 -3,-1.3 2,-0.3 -4,-0.7 -1,-0.2 0.318 108.2 33.8 -99.8 4.9 0.1 -15.5 -10.8 71 73 A Y < - 0 0 16 -3,-0.9 260,-0.0 -4,-0.1 67,-0.0 -0.972 65.6-130.7-150.1 169.8 2.5 -17.6 -8.8 72 74 A W >> - 0 0 26 -2,-0.3 3,-1.6 1,-0.1 4,-1.5 -0.857 14.7-164.2-126.5 98.1 4.5 -20.9 -8.8 73 75 A P H 3> S+ 0 0 15 0, 0.0 4,-2.8 0, 0.0 3,-0.2 0.844 86.3 58.4 -53.0 -47.6 4.1 -22.9 -5.6 74 76 A D H 3> S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.795 104.3 50.9 -50.5 -36.1 7.1 -25.2 -6.2 75 77 A A H <> S+ 0 0 35 -3,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.873 110.2 49.2 -73.4 -37.0 9.4 -22.2 -6.4 76 78 A I H X S+ 0 0 2 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.952 111.3 51.3 -65.5 -41.1 8.1 -20.9 -3.1 77 79 A R H X S+ 0 0 103 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.914 107.7 51.3 -62.0 -41.0 8.5 -24.4 -1.7 78 80 A A H X S+ 0 0 60 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.875 106.2 54.7 -68.5 -37.3 12.2 -24.6 -2.8 79 81 A Q H >< S+ 0 0 28 -4,-2.0 3,-0.5 2,-0.2 4,-0.4 0.935 108.7 48.4 -56.6 -45.8 13.0 -21.2 -1.2 80 82 A I H >< S+ 0 0 15 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.921 108.5 56.1 -61.5 -37.6 11.7 -22.5 2.1 81 83 A A H 3< S+ 0 0 85 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.753 103.0 54.3 -66.5 -27.5 13.8 -25.7 1.5 82 84 A A T << S+ 0 0 88 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 0.497 84.8 117.6 -86.0 -3.2 17.0 -23.7 1.1 83 85 A L < - 0 0 35 -3,-1.5 -3,-0.0 -4,-0.4 -4,-0.0 -0.340 69.8-114.4 -71.1 144.4 16.5 -21.9 4.5 84 86 A S > - 0 0 55 1,-0.1 4,-2.8 -2,-0.1 5,-0.2 -0.253 36.2-103.9 -63.1 160.7 19.0 -22.3 7.3 85 87 A P H > S+ 0 0 108 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.834 122.2 52.4 -58.9 -31.4 17.6 -24.1 10.4 86 88 A E H 4 S+ 0 0 112 2,-0.2 4,-0.4 1,-0.2 -3,-0.0 0.919 113.5 41.9 -72.3 -43.1 17.3 -20.8 12.3 87 89 A D H >> S+ 0 0 36 2,-0.2 3,-1.1 1,-0.2 4,-1.0 0.883 114.9 52.0 -68.5 -36.8 15.4 -19.1 9.5 88 90 A M H 3X S+ 0 0 49 -4,-2.8 4,-2.9 1,-0.3 3,-0.5 0.921 100.3 64.0 -63.1 -42.1 13.3 -22.3 9.0 89 91 A S H 3X S+ 0 0 9 -4,-2.3 4,-1.5 1,-0.2 -1,-0.3 0.716 95.8 58.9 -56.9 -22.0 12.6 -22.2 12.7 90 92 A I H <> S+ 0 0 1 -3,-1.1 4,-1.8 -4,-0.4 -1,-0.2 0.939 113.0 36.2 -72.3 -44.1 10.7 -19.0 12.1 91 93 A L H X S+ 0 0 0 -4,-1.0 4,-2.3 -3,-0.5 5,-0.2 0.921 120.4 46.5 -75.2 -43.0 8.3 -20.4 9.7 92 94 A Q H X S+ 0 0 51 -4,-2.9 4,-3.0 2,-0.2 -3,-0.2 0.933 113.4 49.6 -64.4 -46.7 7.9 -23.8 11.3 93 95 A G H X S+ 0 0 0 -4,-1.5 4,-2.6 -5,-0.3 5,-0.2 0.945 111.1 48.7 -58.1 -50.7 7.5 -22.3 14.8 94 96 A Y H X S+ 0 0 2 -4,-1.8 4,-1.9 -5,-0.2 5,-0.2 0.942 115.4 43.8 -54.6 -51.9 4.8 -19.9 13.7 95 97 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 32,-0.4 0.922 111.9 53.9 -61.0 -42.0 2.9 -22.6 11.9 96 98 A D H X S+ 0 0 39 -4,-3.0 4,-1.8 1,-0.2 -2,-0.2 0.901 107.9 50.5 -60.3 -45.1 3.3 -25.1 14.8 97 99 A G H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.879 109.4 49.0 -61.4 -43.8 1.9 -22.6 17.3 98 100 A M H X S+ 0 0 0 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.910 108.6 56.1 -61.7 -39.2 -1.1 -21.9 15.2 99 101 A N H X S+ 0 0 25 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.909 101.7 56.8 -62.6 -36.5 -1.5 -25.6 15.0 100 102 A A H X S+ 0 0 18 -4,-1.8 4,-1.2 1,-0.2 -1,-0.2 0.873 112.9 39.2 -61.8 -39.6 -1.6 -26.0 18.8 101 103 A W H X S+ 0 0 37 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.862 112.3 56.8 -78.9 -34.6 -4.5 -23.6 19.1 102 104 A I H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.907 105.1 52.6 -63.2 -39.0 -6.2 -25.0 16.0 103 105 A D H X S+ 0 0 56 -4,-2.7 4,-0.9 1,-0.2 -1,-0.2 0.894 108.4 49.0 -65.9 -37.9 -6.1 -28.4 17.6 104 106 A K H X S+ 0 0 90 -4,-1.2 4,-1.8 1,-0.2 -1,-0.2 0.786 109.1 56.2 -69.3 -25.1 -7.8 -27.1 20.8 105 107 A V H < S+ 0 0 0 -4,-1.6 7,-0.3 1,-0.2 -2,-0.2 0.918 110.1 41.8 -70.2 -44.4 -10.4 -25.4 18.7 106 108 A N H < S+ 0 0 64 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.562 112.3 56.0 -83.9 -12.1 -11.4 -28.6 16.9 107 109 A T H < S+ 0 0 100 -4,-0.9 -1,-0.2 -5,-0.2 -2,-0.2 0.855 125.1 20.4 -80.5 -38.4 -11.3 -30.5 20.1 108 110 A N S >X S+ 0 0 68 -4,-1.8 4,-2.4 1,-0.1 3,-1.8 -0.433 71.3 151.6-127.4 58.0 -13.8 -28.1 21.9 109 111 A P H 3> + 0 0 47 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.735 61.9 77.8 -64.5 -21.2 -15.7 -26.3 19.1 110 112 A E H 34 S+ 0 0 124 1,-0.2 611,-0.1 2,-0.1 -4,-0.1 0.771 119.2 10.5 -58.4 -25.6 -18.7 -25.9 21.3 111 113 A T H <4 S+ 0 0 80 -3,-1.8 -1,-0.2 -6,-0.2 610,-0.1 0.617 133.4 42.1-125.8 -25.6 -16.8 -23.0 22.9 112 114 A L H < S+ 0 0 46 -4,-2.4 -2,-0.1 -7,-0.3 -7,-0.1 0.561 79.5 104.1-105.1 -9.9 -13.7 -22.2 21.0 113 115 A L S < S- 0 0 5 -4,-1.0 5,-0.1 -5,-0.3 -11,-0.0 -0.593 78.3-114.4 -76.4 120.6 -14.7 -22.3 17.3 114 116 A P >> - 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