==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-FEB-08 2VO9 . COMPND 2 MOLECULE: L-ALANYL-D-GLUTAMATE PEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTERIOPHAGE A500; . AUTHOR I.P.KORNDOERFER,A.KANITZ,A.SKERRA . 447 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23681.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 275 61.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 10.7 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 . 3 0.7 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 . 22 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 120 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.9 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 0 0 0 0 0 3 0 0 6 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 0 PARALLEL BRIDGES PER LADDER . 0 6 3 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 3 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 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 0 142 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -71.1 56.0 35.3 20.0 2 1 A M - 0 0 100 1,-0.0 2,-0.4 3,-0.0 221,-0.1 -0.321 360.0-166.8 -64.8 126.0 52.3 34.4 20.8 3 2 A A - 0 0 16 -2,-0.1 2,-0.3 219,-0.1 92,-0.1 -0.900 28.0-109.3-108.6 143.7 51.7 33.4 24.4 4 3 A L - 0 0 2 -2,-0.4 216,-0.2 90,-0.3 2,-0.1 -0.553 40.5-128.9 -64.0 130.3 48.6 31.7 25.7 5 4 A T > - 0 0 31 -2,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.407 13.4-117.4 -80.7 155.8 46.7 34.3 27.8 6 5 A E H > S+ 0 0 42 214,-1.9 4,-2.5 1,-0.2 5,-0.2 0.913 117.4 54.1 -54.8 -43.7 45.5 33.6 31.3 7 6 A A H > S+ 0 0 72 213,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.903 106.6 51.5 -60.6 -37.7 41.9 34.0 30.1 8 7 A W H > S+ 0 0 19 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.916 111.4 47.5 -64.5 -42.9 42.4 31.4 27.3 9 8 A L H X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.884 113.0 48.2 -66.6 -42.3 43.8 28.9 29.9 10 9 A I H X S+ 0 0 25 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.899 109.8 51.3 -64.8 -40.9 40.9 29.5 32.3 11 10 A E H X S+ 0 0 27 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.923 112.0 47.5 -64.9 -41.8 38.3 29.2 29.6 12 11 A K H >< S+ 0 0 32 -4,-2.2 3,-1.2 1,-0.2 4,-0.5 0.942 113.9 47.5 -59.4 -49.0 39.8 25.9 28.6 13 12 A A H >X S+ 0 0 1 -4,-2.4 4,-3.0 1,-0.2 3,-1.4 0.876 103.1 62.9 -60.4 -39.1 40.0 24.7 32.2 14 13 A N H 3X S+ 0 0 40 -4,-2.7 4,-1.7 1,-0.3 -1,-0.2 0.666 82.1 78.9 -64.8 -14.7 36.4 25.8 32.9 15 14 A R H << S+ 0 0 136 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.923 117.7 14.6 -56.4 -42.9 35.1 23.3 30.3 16 15 A K H X4 S+ 0 0 74 -3,-1.4 3,-1.8 -4,-0.5 34,-0.4 0.805 124.6 59.7 -94.9 -41.8 35.7 20.8 33.1 17 16 A L H 3< S+ 0 0 2 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.1 0.768 101.4 54.6 -71.1 -21.9 36.0 23.0 36.2 18 17 A N T 3< S+ 0 0 100 -4,-1.7 -1,-0.3 -5,-0.2 -3,-0.1 0.407 77.4 126.1 -89.3 5.1 32.6 24.6 35.9 19 18 A A S X S- 0 0 40 -3,-1.8 3,-1.5 1,-0.1 -3,-0.1 -0.299 72.7-118.3 -53.9 140.2 30.8 21.1 35.8 20 19 A G T 3 S+ 0 0 84 1,-0.3 -1,-0.1 30,-0.0 -3,-0.0 0.828 111.1 57.4 -53.3 -36.8 28.1 21.1 38.5 21 20 A G T 3 S+ 0 0 27 2,-0.1 2,-0.5 29,-0.0 -1,-0.3 0.597 83.1 96.0 -77.0 -13.0 29.7 18.2 40.3 22 21 A M S < S- 0 0 12 -3,-1.5 63,-0.1 -6,-0.2 2,-0.1 -0.680 80.3-126.6 -74.7 125.0 33.0 20.0 40.8 23 22 A Y > - 0 0 109 61,-1.7 4,-2.1 -2,-0.5 3,-0.3 -0.494 16.7-122.3 -66.2 144.1 32.9 21.6 44.3 24 23 A K H > S+ 0 0 160 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.877 112.5 56.7 -53.4 -45.5 33.7 25.3 44.1 25 24 A I H > S+ 0 0 27 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 108.0 47.6 -54.4 -43.8 36.7 24.8 46.5 26 25 A T H > S+ 0 0 0 58,-0.3 4,-2.3 -3,-0.3 -1,-0.2 0.927 115.6 43.9 -60.5 -48.9 38.2 22.2 44.1 27 26 A S H X S+ 0 0 3 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.909 113.0 51.0 -69.0 -39.0 37.7 24.5 41.0 28 27 A D H X S+ 0 0 60 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.924 112.6 45.7 -68.3 -42.8 38.9 27.7 42.6 29 28 A K H X S+ 0 0 51 -4,-2.1 4,-1.9 -5,-0.3 -1,-0.2 0.900 113.1 50.1 -68.6 -38.7 42.2 26.0 43.9 30 29 A T H X S+ 0 0 1 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.944 110.8 49.6 -63.0 -46.4 42.8 24.4 40.5 31 30 A R H X S+ 0 0 36 -4,-2.9 4,-2.2 1,-0.2 5,-0.2 0.887 107.3 56.0 -56.7 -42.6 42.2 27.8 38.8 32 31 A N H X S+ 0 0 77 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.926 109.8 44.6 -55.3 -47.2 44.7 29.4 41.3 33 32 A V H X S+ 0 0 2 -4,-1.9 4,-2.9 1,-0.2 5,-0.3 0.894 110.3 55.4 -66.9 -41.0 47.4 26.9 40.3 34 33 A I H X S+ 0 0 1 -4,-2.6 4,-2.0 2,-0.2 10,-0.3 0.917 111.6 43.2 -54.7 -46.2 46.7 27.4 36.6 35 34 A K H X S+ 0 0 74 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.912 115.6 49.2 -67.1 -43.0 47.2 31.2 36.9 36 35 A K H < S+ 0 0 114 -4,-2.4 4,-0.4 -5,-0.2 -2,-0.2 0.911 112.1 46.6 -62.9 -44.0 50.3 30.7 39.0 37 36 A M H ><>S+ 0 0 2 -4,-2.9 5,-2.4 1,-0.2 3,-1.6 0.891 106.8 58.7 -70.4 -34.2 51.9 28.1 36.7 38 37 A A H ><5S+ 0 0 16 -4,-2.0 3,-2.0 -5,-0.3 -1,-0.2 0.866 96.9 61.8 -64.3 -33.4 51.1 30.3 33.6 39 38 A K T 3<5S+ 0 0 125 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.713 106.5 46.7 -66.9 -15.9 53.2 33.1 35.2 40 39 A E T < 5S- 0 0 96 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.172 125.0-101.2-104.5 11.3 56.1 30.7 35.0 41 40 A G T < 5S+ 0 0 33 -3,-2.0 2,-0.6 1,-0.3 -3,-0.2 0.672 83.8 130.1 80.9 17.8 55.5 29.6 31.4 42 41 A I < - 0 0 8 -5,-2.4 2,-0.7 -6,-0.1 -1,-0.3 -0.931 44.5-158.1-110.6 116.4 53.9 26.3 32.5 43 42 A Y - 0 0 33 -2,-0.6 49,-2.6 49,-0.4 2,-0.3 -0.862 7.8-156.4-109.6 110.2 50.6 25.9 30.7 44 43 A L E -A 91 0A 1 -2,-0.7 2,-0.4 -10,-0.3 47,-0.2 -0.660 8.8-164.0 -94.1 147.1 48.1 23.6 32.3 45 44 A C E -A 90 0A 14 45,-2.3 45,-2.2 -2,-0.3 2,-1.0 -0.947 19.3-136.4-121.9 134.1 45.2 21.7 30.8 46 45 A V E +A 89 0A 11 -2,-0.4 43,-0.2 43,-0.2 3,-0.1 -0.832 26.7 176.1 -91.1 102.5 42.4 20.1 32.9 47 46 A A E + 0 0 21 41,-2.2 2,-0.3 -2,-1.0 42,-0.2 0.851 65.3 7.5 -75.9 -39.7 42.0 16.7 31.3 48 47 A Q E +A 88 0A 63 40,-1.6 40,-2.5 1,-0.0 -1,-0.2 -0.997 60.1 152.6-144.9 145.1 39.4 15.3 33.7 49 48 A G + 0 0 0 1,-0.5 2,-0.2 -2,-0.3 37,-0.1 0.087 63.1 12.7-131.7-104.7 37.3 16.7 36.6 50 49 A Y - 0 0 78 -34,-0.4 -1,-0.5 34,-0.1 2,-0.3 -0.573 58.1-176.7 -80.6 144.0 33.9 15.4 37.6 51 50 A R - 0 0 20 30,-1.5 33,-0.2 -2,-0.2 28,-0.1 -0.995 22.2-128.2-133.9 138.4 32.5 12.0 36.4 52 51 A S > - 0 0 39 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.343 30.4-107.3 -78.4 167.0 29.1 10.6 37.2 53 52 A T H > S+ 0 0 81 2,-0.2 4,-2.4 1,-0.2 23,-0.2 0.881 122.4 52.0 -60.3 -38.7 28.8 7.0 38.6 54 53 A A H > S+ 0 0 66 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.919 111.1 46.3 -64.5 -44.4 27.4 5.9 35.1 55 54 A E H > S+ 0 0 106 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.912 111.9 51.4 -65.1 -41.0 30.4 7.5 33.3 56 55 A Q H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.912 109.1 51.2 -60.7 -45.4 32.7 5.9 35.8 57 56 A N H X S+ 0 0 79 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.864 108.1 52.0 -59.6 -35.7 31.1 2.5 35.2 58 57 A A H X S+ 0 0 44 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.919 111.4 46.2 -72.2 -39.3 31.5 2.8 31.5 59 58 A L H >< S+ 0 0 48 -4,-2.2 3,-0.5 1,-0.2 12,-0.5 0.909 110.3 53.8 -66.1 -42.8 35.2 3.6 31.8 60 59 A Y H 3< S+ 0 0 61 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.864 100.7 60.8 -60.6 -32.8 35.7 0.7 34.2 61 60 A A H >X>S+ 0 0 17 -4,-1.7 3,-2.6 -5,-0.1 4,-2.3 0.822 80.5 106.5 -67.4 -29.2 34.1 -1.7 31.8 62 61 A Q B <<5S+e 66 0B 42 -4,-1.0 9,-0.3 -3,-0.5 10,-0.2 -0.254 94.7 4.2 -51.9 122.9 36.9 -0.9 29.2 63 62 A G T 345S+ 0 0 42 3,-2.3 -1,-0.3 7,-0.1 7,-0.1 0.483 132.5 62.3 78.4 0.9 39.3 -3.8 28.9 64 63 A R T <45S+ 0 0 86 -3,-2.6 -2,-0.2 2,-0.5 -3,-0.1 0.709 122.1 0.0-117.5 -60.9 37.1 -5.8 31.3 65 64 A T T <5S+ 0 0 120 -4,-2.3 -3,-0.2 1,-0.2 -4,-0.1 0.317 134.3 27.3-117.9 3.2 33.6 -6.4 29.9 66 65 A K B - 0 0 99 -2,-0.4 3,-2.7 1,-0.2 4,-0.3 -0.339 52.8 -60.7 -78.9 172.3 33.8 1.5 39.6 76 75 A G T 3 S+ 0 0 23 1,-0.3 -1,-0.2 -23,-0.2 -23,-0.1 -0.309 131.7 21.4 -51.0 128.1 31.1 4.2 40.0 77 76 A G T 3 S+ 0 0 24 2,-0.2 -1,-0.3 -3,-0.1 -24,-0.1 0.272 110.7 80.5 96.8 -13.2 31.2 5.5 43.5 78 77 A Q S < S+ 0 0 95 -3,-2.7 2,-0.4 -25,-0.1 -2,-0.2 0.302 74.8 79.6-111.9 4.3 34.8 4.3 44.0 79 78 A S S > S- 0 0 10 -4,-0.3 3,-1.9 -5,-0.1 4,-0.2 -0.932 73.0-137.6-112.0 138.4 36.7 7.2 42.2 80 79 A N G > >S+ 0 0 11 -2,-0.4 5,-1.3 1,-0.3 3,-1.2 0.701 103.8 72.1 -64.8 -17.0 37.3 10.6 43.8 81 80 A H G > 5S+ 0 0 6 1,-0.2 -30,-1.5 4,-0.2 3,-0.9 0.778 90.4 59.9 -63.5 -23.7 36.3 12.1 40.5 82 81 A N G < 5S+ 0 0 9 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.517 103.1 53.1 -79.4 -8.4 32.8 11.0 41.4 83 82 A Y G < 5S- 0 0 91 -3,-1.2 -1,-0.2 -4,-0.2 -2,-0.2 0.141 109.7-116.7-116.4 16.2 33.0 13.3 44.5 84 83 A G T < 5S+ 0 0 0 -3,-0.9 -61,-1.7 -33,-0.2 -58,-0.3 0.645 92.7 97.0 66.5 17.7 34.1 16.6 42.8 85 84 A V < + 0 0 0 -5,-1.3 52,-3.0 -63,-0.1 2,-0.4 0.330 66.3 80.1-115.2 3.8 37.4 16.7 44.6 86 85 A A E + B 0 136A 0 -6,-0.7 2,-0.4 50,-0.2 50,-0.2 -0.896 47.6 177.3-119.8 138.5 39.7 15.2 41.9 87 86 A V E - B 0 135A 0 48,-2.3 48,-2.6 -2,-0.4 2,-0.5 -0.989 20.1-145.9-131.2 149.5 41.3 16.6 38.8 88 87 A D E -AB 48 134A 22 -40,-2.5 -41,-2.2 -2,-0.4 -40,-1.6 -0.969 26.4-168.7-107.0 121.1 43.6 15.2 36.1 89 88 A L E +A 46 0A 0 44,-2.6 2,-0.2 -2,-0.5 -43,-0.2 -0.792 14.3 162.9-107.4 152.2 46.0 17.7 34.8 90 89 A C E -A 45 0A 2 -45,-2.2 -45,-2.3 -2,-0.3 2,-0.3 -0.764 36.9 -88.9-145.4-169.5 48.4 17.8 31.8 91 90 A L E -AC 44 100A 1 9,-2.4 9,-2.0 -47,-0.2 2,-0.4 -0.857 22.3-143.3-108.9 145.2 50.4 20.3 29.8 92 91 A Y E - C 0 99A 28 -49,-2.6 -49,-0.4 -2,-0.3 7,-0.2 -0.811 27.5-118.2 -92.8 146.4 49.4 22.3 26.7 93 92 A T > - 0 0 36 5,-2.0 3,-2.6 -2,-0.4 5,-0.1 -0.366 45.8 -86.2 -72.2 168.6 52.1 22.9 24.1 94 93 A N T 3 S+ 0 0 102 1,-0.3 -90,-0.3 2,-0.1 -1,-0.1 0.695 129.5 42.2 -63.9 -25.4 52.8 26.6 23.6 95 94 A D T 3 S- 0 0 76 -92,-0.1 184,-0.4 -91,-0.0 -1,-0.3 0.252 108.9-121.3-100.0 13.7 50.1 27.3 21.0 96 95 A G S < S+ 0 0 9 -3,-2.6 -2,-0.1 2,-0.1 3,-0.0 0.592 80.7 117.3 65.0 14.5 47.6 25.2 22.9 97 96 A K S S+ 0 0 118 2,-0.0 2,-0.3 181,-0.0 -1,-0.1 0.593 77.2 14.7 -90.5 -10.0 47.0 22.8 20.0 98 97 A D S S- 0 0 108 -5,-0.1 -5,-2.0 2,-0.0 2,-0.3 -0.885 71.9-119.5-151.3 177.4 48.2 19.6 21.7 99 98 A V E -C 92 0A 47 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.859 7.7-151.3-128.3 160.9 49.1 18.2 25.1 100 99 A I E -C 91 0A 55 -9,-2.0 -9,-2.4 -2,-0.3 2,-0.7 -0.992 10.4-149.2-129.7 131.5 52.1 16.8 26.9 101 100 A W + 0 0 155 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.1 -0.938 23.1 176.6-104.8 113.1 51.9 14.2 29.6 102 101 A E + 0 0 41 -2,-0.7 -2,-0.0 1,-0.1 0, 0.0 -0.886 13.6 175.5-116.8 150.1 54.8 14.5 32.1 103 102 A S S S+ 0 0 44 -2,-0.3 -1,-0.1 30,-0.0 21,-0.1 0.784 75.8 6.9-117.6 -50.7 55.3 12.6 35.3 104 103 A T S S+ 0 0 79 4,-0.1 -2,-0.0 5,-0.0 2,-0.0 0.179 86.2 127.0-132.1 16.5 58.5 13.3 37.1 105 104 A T S > S- 0 0 50 1,-0.1 4,-2.3 4,-0.0 5,-0.1 -0.259 73.2-110.3 -69.4 158.3 60.1 16.2 35.2 106 105 A S H > S+ 0 0 88 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.903 120.9 54.2 -57.9 -37.9 61.2 19.3 37.1 107 106 A R H > S+ 0 0 71 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.912 108.7 45.7 -65.1 -39.5 58.3 21.2 35.4 108 107 A W H > S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.897 108.3 58.8 -69.2 -35.7 55.7 18.6 36.5 109 108 A K H X S+ 0 0 125 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.867 102.0 54.1 -58.8 -35.4 57.2 18.7 40.0 110 109 A K H X S+ 0 0 101 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.881 109.5 47.3 -59.9 -41.3 56.5 22.5 40.0 111 110 A V H X S+ 0 0 0 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.911 111.4 50.9 -67.4 -41.3 52.9 21.7 39.2 112 111 A V H X S+ 0 0 9 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.933 110.3 49.0 -62.7 -51.4 52.7 19.0 42.0 113 112 A A H X S+ 0 0 61 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.887 111.5 49.9 -58.7 -37.1 54.2 21.4 44.6 114 113 A A H X S+ 0 0 7 -4,-1.9 4,-0.9 2,-0.2 -2,-0.2 0.920 112.1 46.8 -69.9 -41.3 51.7 24.1 43.6 115 114 A M H ><>S+ 0 0 0 -4,-2.5 5,-2.1 1,-0.2 3,-0.6 0.902 111.6 51.9 -64.4 -42.8 48.7 21.7 43.9 116 115 A K H ><5S+ 0 0 93 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.843 102.0 58.9 -65.5 -35.7 50.0 20.4 47.2 117 116 A A H 3<5S+ 0 0 92 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.782 104.5 52.5 -62.4 -26.5 50.2 23.9 48.6 118 117 A E T <<5S- 0 0 50 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.504 131.8 -95.5 -87.7 -4.9 46.5 24.3 47.9 119 118 A G T < 5S+ 0 0 41 -3,-1.1 -3,-0.2 -4,-0.3 -2,-0.1 0.382 77.7 139.4 111.2 0.2 45.8 21.0 49.8 120 119 A F < - 0 0 5 -5,-2.1 -1,-0.3 -6,-0.1 2,-0.3 -0.452 42.5-143.0 -72.5 145.5 45.8 18.4 47.1 121 120 A K E -D 136 0A 128 15,-2.7 15,-2.1 -2,-0.1 2,-0.4 -0.760 22.8-128.5 -95.4 158.0 47.4 15.0 47.4 122 121 A W E > -D 135 0A 21 -2,-0.3 3,-1.9 13,-0.2 4,-0.3 -0.877 10.0-143.6-118.2 136.7 49.0 13.6 44.3 123 122 A G G > S+ 0 0 0 11,-2.8 8,-1.8 -2,-0.4 3,-0.7 0.663 99.8 71.5 -71.4 -12.7 48.6 10.2 42.6 124 123 A G G 3 S+ 0 0 4 10,-0.4 -1,-0.3 8,-0.3 8,-0.1 0.585 93.9 58.0 -73.8 -12.3 52.3 10.2 41.8 125 124 A D G < S+ 0 0 84 -3,-1.9 -1,-0.2 6,-0.2 -2,-0.2 0.586 77.4 115.9 -93.6 -8.2 52.9 9.6 45.5 126 125 A W S < S- 0 0 87 -3,-0.7 4,-0.2 -4,-0.3 3,-0.0 -0.226 71.8-125.9 -59.6 147.9 50.9 6.4 45.8 127 126 A K S S+ 0 0 207 2,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.725 89.3 8.0 -69.5 -24.9 52.9 3.3 46.7 128 127 A S S S+ 0 0 73 1,-0.1 3,-0.1 3,-0.0 -1,-0.1 -0.961 121.2 28.9-148.7 165.3 51.6 1.4 43.7 129 128 A F S S- 0 0 167 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.1 0.888 81.1-157.6 46.0 48.3 49.6 2.0 40.5 130 129 A K - 0 0 92 -4,-0.2 2,-0.4 -6,-0.1 -6,-0.2 -0.188 12.7-158.9 -58.0 149.6 50.9 5.6 40.5 131 130 A D > - 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0 0 83 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.391 12.1-118.4 -76.2 159.2 16.6 48.5 33.2 156 5 B E H > S+ 0 0 84 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.939 118.8 53.1 -55.3 -46.5 17.6 49.2 29.6 157 6 B A H > S+ 0 0 75 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.881 106.9 51.0 -58.1 -43.8 18.7 52.7 30.9 158 7 B W H > S+ 0 0 70 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.929 111.3 48.0 -59.8 -45.1 20.9 51.1 33.6 159 8 B L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.892 113.1 47.6 -63.0 -42.0 22.6 48.7 31.0 160 9 B I H X S+ 0 0 25 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.900 108.9 52.9 -68.2 -40.1 23.3 51.6 28.6 161 10 B E H X S+ 0 0 110 -4,-2.4 4,-0.6 1,-0.2 -2,-0.2 0.945 112.1 46.3 -62.4 -41.4 24.7 53.9 31.3 162 11 B K H >< S+ 0 0 48 -4,-2.2 3,-1.2 1,-0.2 4,-0.4 0.930 112.9 49.9 -64.4 -47.2 27.2 51.1 32.3 163 12 B A H >X S+ 0 0 2 -4,-2.5 4,-2.9 1,-0.2 3,-2.0 0.908 102.6 61.3 -57.5 -39.1 28.1 50.4 28.7 164 13 B N H 3X S+ 0 0 35 -4,-2.6 4,-1.7 1,-0.3 -1,-0.2 0.607 82.1 78.7 -71.6 -15.0 28.7 54.1 28.0 165 14 B R H << S+ 0 0 149 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.861 117.8 17.2 -53.4 -38.9 31.5 54.2 30.5 166 15 B K H X4 S+ 0 0 75 -3,-2.0 3,-1.6 -4,-0.4 34,-0.4 0.767 124.4 58.8 -98.1 -41.4 33.5 52.5 27.7 167 16 B L H 3< S+ 0 0 3 -4,-2.9 -3,-0.2 1,-0.3 10,-0.2 0.736 100.7 56.9 -65.6 -22.3 31.3 53.3 24.6 168 17 B N T 3< S+ 0 0 109 -4,-1.7 -1,-0.3 -5,-0.2 -3,-0.1 0.437 76.5 128.6 -88.7 -1.9 31.5 57.0 25.0 169 18 B A X - 0 0 37 -3,-1.6 3,-1.6 1,-0.1 -3,-0.1 -0.235 69.9-120.8 -56.5 141.4 35.3 57.2 24.9 170 19 B G T 3 S+ 0 0 86 1,-0.3 -1,-0.1 30,-0.1 -3,-0.0 0.837 111.7 54.9 -52.6 -39.3 36.7 59.6 22.4 171 20 B G T 3 S+ 0 0 24 2,-0.1 2,-0.6 29,-0.1 -1,-0.3 0.609 84.5 94.4 -75.2 -13.1 38.5 56.8 20.6 172 21 B M S < S- 0 0 11 -3,-1.6 63,-0.1 -6,-0.2 2,-0.1 -0.708 80.7-126.6 -82.0 124.1 35.4 54.7 20.0 173 22 B Y > - 0 0 109 61,-1.8 4,-2.0 -2,-0.6 3,-0.3 -0.458 17.9-122.6 -63.4 140.7 34.0 55.4 16.6 174 23 B K H > S+ 0 0 150 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.858 111.1 59.2 -55.5 -37.8 30.3 56.3 16.9 175 24 B I H > S+ 0 0 22 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.919 106.5 47.3 -58.4 -45.3 29.4 53.5 14.5 176 25 B T H > S+ 0 0 0 -3,-0.3 4,-2.0 58,-0.3 -2,-0.2 0.941 114.9 45.7 -58.8 -48.4 31.0 50.9 16.8 177 26 B S H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.920 112.5 49.8 -63.9 -45.0 29.2 52.4 19.9 178 27 B D H X S+ 0 0 51 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.906 112.7 46.8 -60.7 -46.9 25.8 52.7 18.2 179 28 B K H X S+ 0 0 49 -4,-2.1 4,-1.8 -5,-0.3 -1,-0.2 0.893 112.2 50.3 -65.0 -39.8 25.9 49.1 16.9 180 29 B T H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.922 109.6 51.4 -64.9 -42.4 27.0 47.8 20.4 181 30 B R H X S+ 0 0 38 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.906 106.1 54.6 -58.3 -45.5 24.2 49.7 22.0 182 31 B N H X S+ 0 0 77 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.905 110.0 47.4 -49.8 -49.0 21.7 48.1 19.6 183 32 B V H X S+ 0 0 2 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.901 109.4 53.1 -64.7 -40.5 22.9 44.7 20.6 184 33 B I H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 10,-0.2 0.911 112.6 43.7 -60.2 -45.1 22.7 45.5 24.3 185 34 B K H X S+ 0 0 75 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.885 115.0 49.0 -70.0 -40.0 19.1 46.6 24.0 186 35 B K H < S+ 0 0 103 -4,-2.4 4,-0.4 -5,-0.2 -1,-0.2 0.905 113.3 46.6 -63.2 -43.2 18.1 43.7 21.8 187 36 B M H ><>S+ 0 0 0 -4,-2.9 5,-2.5 1,-0.2 3,-1.3 0.893 106.4 58.1 -69.5 -37.0 19.8 41.2 24.2 188 37 B A H ><5S+ 0 0 17 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.857 99.7 58.5 -60.6 -33.4 18.2 42.7 27.3 189 38 B K T 3<5S+ 0 0 166 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.678 106.9 49.1 -71.5 -15.0 14.7 42.1 25.8 190 39 B E T < 5S- 0 0 90 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.267 125.7-104.3-101.9 8.4 15.7 38.5 25.7 191 40 B G T < 5S+ 0 0 33 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.702 82.3 127.2 75.7 22.5 16.9 38.5 29.4 192 41 B I < - 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