==== 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 18-JUN-09 2WKX . COMPND 2 MOLECULE: N-ACETYLMURAMOYL-L-ALANINE AMIDASE AMID; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.PETRELLA,F.KERFF,R.HERMAN,C.GENEREUX,A.PENNARTZ,E.SAUVAGE, . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14602.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 62.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 7.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 17 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 1 0 1 0 2 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 0 0 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 . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 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 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 5 A E > 0 0 185 0, 0.0 3,-1.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0-167.2 46.7 15.1 59.6 2 6 A K T 3 + 0 0 190 1,-0.3 3,-0.1 3,-0.0 13,-0.1 -0.529 360.0 20.7 -65.4 130.9 47.3 18.8 60.4 3 7 A G T 3 S+ 0 0 16 -2,-0.2 11,-3.3 1,-0.2 2,-0.5 0.542 99.7 111.9 82.5 8.8 43.9 20.4 61.1 4 8 A I E < -A 13 0A 31 -3,-1.6 2,-0.5 9,-0.2 -1,-0.2 -0.974 48.4-166.1-115.6 122.9 42.2 17.1 61.8 5 9 A V E -A 12 0A 62 7,-2.9 7,-3.1 -2,-0.5 2,-0.4 -0.947 14.3-139.6-112.1 121.5 41.1 16.4 65.4 6 10 A E E +A 11 0A 137 -2,-0.5 2,-0.2 5,-0.2 5,-0.2 -0.680 29.3 169.4 -82.2 129.9 40.1 12.9 66.3 7 11 A K - 0 0 109 3,-1.9 2,-0.8 -2,-0.4 3,-0.4 -0.737 45.0 -80.0-126.9 178.0 37.0 12.5 68.5 8 12 A E S S- 0 0 195 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 -0.751 115.3 -3.1 -86.1 111.7 34.8 9.6 69.7 9 13 A G S S+ 0 0 84 -2,-0.8 2,-0.3 1,-0.1 -1,-0.2 0.390 135.3 30.9 90.1 -2.0 32.4 8.8 66.9 10 14 A Y - 0 0 132 -3,-0.4 -3,-1.9 2,-0.0 2,-0.3 -0.971 67.8-129.9-166.7 166.4 33.5 11.6 64.5 11 15 A Q E -A 6 0A 108 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.954 18.8-133.2-125.4 155.8 36.5 13.7 63.5 12 16 A L E -A 5 0A 77 -7,-3.1 -7,-2.9 -2,-0.3 2,-0.7 -0.912 4.5-154.6-110.7 130.5 36.8 17.5 63.2 13 17 A D E +A 4 0A 101 -2,-0.5 3,-0.3 -9,-0.2 -9,-0.2 -0.897 17.9 172.2-100.1 112.2 38.3 19.3 60.2 14 18 A T + 0 0 77 -11,-3.3 -10,-0.1 -2,-0.7 -1,-0.1 0.221 45.2 107.0-104.9 13.7 39.6 22.7 61.5 15 19 A R + 0 0 120 -12,-0.5 2,-0.6 1,-0.1 -1,-0.2 0.752 70.0 61.1 -70.0 -27.9 41.4 23.8 58.3 16 20 A R S S- 0 0 226 -3,-0.3 2,-0.4 -13,-0.1 -1,-0.1 -0.907 71.8-164.8-104.5 114.8 38.9 26.5 57.2 17 21 A Q - 0 0 177 -2,-0.6 2,-0.1 4,-0.0 4,-0.1 -0.853 17.0-126.8-102.1 131.8 38.4 29.3 59.8 18 22 A A - 0 0 78 -2,-0.4 3,-0.0 1,-0.1 -1,-0.0 -0.436 5.4-143.0 -69.8 145.2 35.5 31.7 59.6 19 23 A Q S S+ 0 0 194 1,-0.2 2,-1.7 -2,-0.1 -1,-0.1 0.841 90.7 74.8 -72.7 -35.1 36.2 35.5 59.6 20 24 A A + 0 0 80 2,-0.0 2,-0.3 -3,-0.0 -1,-0.2 -0.607 65.2 125.3 -84.1 83.6 33.1 36.2 61.8 21 25 A A + 0 0 73 -2,-1.7 -4,-0.0 -4,-0.1 0, 0.0 -0.954 30.6 165.7-143.4 122.4 34.5 35.0 65.1 22 26 A Y - 0 0 191 -2,-0.3 115,-0.0 1,-0.0 -2,-0.0 -0.926 40.2 -84.5-139.5 157.1 34.5 37.3 68.1 23 27 A P - 0 0 46 0, 0.0 114,-0.0 0, 0.0 -1,-0.0 -0.283 20.7-146.3 -59.2 145.0 35.0 37.2 71.9 24 28 A R S S+ 0 0 217 2,-0.0 2,-0.6 72,-0.0 113,-0.0 0.657 86.3 82.4 -76.9 -21.9 32.0 36.3 74.0 25 29 A I + 0 0 21 1,-0.1 71,-0.2 71,-0.0 70,-0.1 -0.785 47.1 148.7 -89.0 117.9 33.5 38.7 76.6 26 30 A K + 0 0 121 69,-3.0 114,-0.4 -2,-0.6 2,-0.4 0.488 52.5 53.4-124.2 -12.7 32.6 42.3 75.7 27 31 A V E -b 96 0B 7 68,-1.7 70,-2.0 65,-0.1 2,-0.5 -0.968 55.0-155.1-136.4 141.6 32.3 44.3 79.0 28 32 A L E -bc 97 144B 0 115,-2.7 117,-2.8 -2,-0.4 2,-0.5 -0.987 19.2-159.1-117.5 120.4 34.5 44.8 82.0 29 33 A V E -bc 98 145B 0 68,-3.0 70,-2.9 -2,-0.5 2,-0.5 -0.864 2.5-152.3-108.2 130.3 32.6 45.7 85.2 30 34 A I E +bc 99 146B 2 115,-2.9 117,-1.9 -2,-0.5 2,-0.3 -0.861 21.5 171.9-103.2 132.8 34.2 47.5 88.2 31 35 A H E -b 100 0B 1 68,-2.3 70,-1.9 -2,-0.5 2,-0.3 -0.851 27.9-136.2-126.9 159.4 32.8 46.9 91.7 32 36 A Y E -b 101 0B 24 -2,-0.3 70,-0.2 68,-0.2 125,-0.1 -0.926 14.1-143.2-110.4 155.9 33.6 47.7 95.3 33 37 A T - 0 0 26 68,-2.0 69,-0.1 -2,-0.3 71,-0.1 0.706 15.0-146.4 -85.3 -22.2 33.2 45.0 97.9 34 38 A A S S+ 0 0 62 69,-2.0 2,-0.3 67,-0.4 70,-0.2 0.835 73.9 77.9 50.2 37.3 32.0 47.2 100.8 35 39 A D S S- 0 0 60 68,-0.5 68,-0.3 70,-0.0 -2,-0.2 -0.984 89.0 -87.3-165.1 159.3 33.9 44.8 103.0 36 40 A D > - 0 0 85 -2,-0.3 4,-2.5 66,-0.1 5,-0.2 -0.153 50.5 -98.3 -70.5 171.8 37.4 43.9 104.2 37 41 A F H > S+ 0 0 34 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.939 117.5 43.5 -62.7 -54.0 39.6 41.5 102.2 38 42 A D H > S+ 0 0 120 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.901 117.2 46.1 -61.6 -41.8 39.0 38.2 104.1 39 43 A S H > S+ 0 0 46 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.910 113.2 50.7 -66.6 -42.1 35.2 38.7 104.4 40 44 A S H X S+ 0 0 4 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.913 110.4 49.8 -59.1 -44.7 35.1 39.7 100.7 41 45 A L H X S+ 0 0 45 -4,-2.8 4,-0.7 2,-0.2 -2,-0.2 0.912 111.1 49.0 -62.0 -43.0 37.0 36.6 99.7 42 46 A A H >< S+ 0 0 60 -4,-2.2 3,-0.6 1,-0.2 -2,-0.2 0.933 115.3 44.3 -61.4 -48.2 34.7 34.4 101.8 43 47 A T H >< S+ 0 0 55 -4,-2.6 3,-1.8 1,-0.2 6,-0.5 0.925 111.6 52.2 -60.3 -47.1 31.6 36.0 100.2 44 48 A L H 3< S+ 0 0 7 -4,-2.9 7,-0.4 1,-0.3 -1,-0.2 0.531 111.3 47.2 -77.5 -5.5 33.0 35.9 96.7 45 49 A T T << S+ 0 0 90 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.268 96.3 100.3-111.2 8.0 33.7 32.2 96.9 46 50 A D S < S- 0 0 74 -3,-1.8 -3,-0.1 3,-0.3 3,-0.0 0.025 89.9 -92.2 -82.2-169.9 30.3 31.3 98.4 47 51 A K S S+ 0 0 193 1,-0.2 3,-0.1 3,-0.0 -3,-0.1 0.635 115.1 45.0 -82.4 -12.5 27.2 29.8 96.7 48 52 A Q S S+ 0 0 158 -5,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.706 113.7 17.1-108.7 -24.2 25.5 33.1 95.8 49 53 A V + 0 0 44 -6,-0.5 -3,-0.3 2,-0.0 2,-0.3 -0.973 54.8 160.1-150.1 155.6 28.0 35.6 94.4 50 54 A S - 0 0 21 29,-1.8 2,-0.3 -2,-0.3 -5,-0.1 -0.952 16.9-153.8-163.2 171.5 31.5 35.7 92.8 51 55 A S - 0 0 0 -7,-0.4 20,-0.2 -2,-0.3 48,-0.1 -0.935 28.0-120.9-144.5 164.6 33.8 37.8 90.6 52 56 A H S S+ 0 0 0 46,-1.5 19,-2.3 -2,-0.3 20,-1.0 0.889 95.0 23.1 -72.2 -40.2 36.7 37.0 88.4 53 57 A Y E -De 70 99B 17 45,-1.8 47,-3.0 17,-0.2 2,-0.4 -0.944 57.1-163.3-131.2 151.8 39.2 39.1 90.3 54 58 A L E -De 69 100B 0 15,-2.5 15,-2.5 -2,-0.3 47,-0.2 -0.978 11.9-163.9-134.7 116.5 39.6 40.6 93.8 55 59 A V E - e 0 101B 0 45,-3.0 47,-2.7 -2,-0.4 13,-0.1 -0.903 19.0-128.5-105.4 116.5 42.1 43.5 94.3 56 60 A P - 0 0 8 0, 0.0 -20,-0.0 0, 0.0 47,-0.0 -0.190 23.3-113.7 -57.4 156.3 43.2 44.3 97.9 57 61 A A S S+ 0 0 30 1,-0.3 65,-0.6 44,-0.1 62,-0.2 0.870 116.0 13.7 -56.4 -40.9 42.9 47.9 99.1 58 62 A V S S- 0 0 82 63,-0.1 -1,-0.3 64,-0.1 64,-0.1 -0.866 96.2-139.5-134.4 96.3 46.8 47.9 99.2 59 63 A P - 0 0 7 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.318 18.3-115.2 -59.8 138.3 48.0 44.8 97.4 60 64 A P - 0 0 42 0, 0.0 7,-2.5 0, 0.0 2,-0.5 -0.473 31.0-129.7 -69.0 145.3 50.9 42.9 99.0 61 65 A R E +F 66 0C 165 5,-0.2 2,-0.3 -2,-0.1 3,-0.0 -0.886 32.1 166.6-105.8 128.3 54.1 42.9 96.8 62 66 A Y E > S+F 65 0C 117 3,-2.5 3,-1.3 -2,-0.5 0, 0.0 -0.993 73.5 7.1-134.7 137.5 56.0 39.8 95.9 63 67 A N T 3 S- 0 0 167 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.809 132.8 -61.6 60.5 31.8 58.7 39.7 93.2 64 68 A G T 3 S+ 0 0 61 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.650 118.2 104.7 68.0 19.6 58.4 43.5 92.9 65 69 A K E < S-F 62 0C 143 -3,-1.3 -3,-2.5 -5,-0.0 -1,-0.2 -0.982 74.7-111.7-134.2 143.1 54.8 43.1 91.8 66 70 A P E -F 61 0C 39 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.467 35.1-128.1 -67.6 139.8 51.3 43.7 93.5 67 71 A R - 0 0 115 -7,-2.5 2,-0.3 -2,-0.1 58,-0.1 -0.813 25.5-174.8 -95.2 130.7 49.3 40.4 94.1 68 72 A I - 0 0 46 -2,-0.5 2,-0.4 -13,-0.1 -13,-0.2 -0.942 22.2-124.8-120.1 142.7 45.7 40.2 92.8 69 73 A W E -D 54 0B 76 -15,-2.5 -15,-2.5 -2,-0.3 2,-0.5 -0.744 15.2-159.4 -93.2 133.5 43.4 37.2 93.5 70 74 A Q E +D 53 0B 106 -2,-0.4 -17,-0.2 -17,-0.2 -18,-0.1 -0.974 16.7 169.1-110.8 122.5 41.7 35.4 90.6 71 75 A L + 0 0 45 -19,-2.3 -19,-0.2 -2,-0.5 -18,-0.2 0.624 63.3 33.8-105.6 -21.9 38.6 33.4 91.7 72 76 A V S S- 0 0 18 -20,-1.0 -1,-0.2 4,-0.1 6,-0.1 -0.998 83.9-110.7-139.6 133.5 37.0 32.4 88.4 73 77 A P > - 0 0 53 0, 0.0 3,-1.4 0, 0.0 -2,-0.0 -0.346 30.9-123.6 -59.2 143.8 38.6 31.4 85.0 74 78 A E T 3 S+ 0 0 23 1,-0.3 4,-0.1 -22,-0.1 -22,-0.0 0.840 108.9 66.1 -64.3 -28.2 37.8 34.1 82.5 75 79 A Q T 3 S+ 0 0 173 2,-0.1 -1,-0.3 -50,-0.0 2,-0.2 0.762 99.2 63.4 -62.9 -27.0 36.2 31.5 80.1 76 80 A E S < S- 0 0 113 -3,-1.4 2,-0.2 1,-0.0 -4,-0.1 -0.668 89.5-113.3 -95.3 153.6 33.5 31.0 82.8 77 81 A L - 0 0 82 -2,-0.2 2,-0.3 20,-0.1 17,-0.1 -0.592 24.4-150.8 -78.9 147.3 30.9 33.6 84.0 78 82 A A - 0 0 0 15,-0.3 2,-1.2 18,-0.3 3,-0.4 -0.769 24.2-114.4-107.3 161.4 31.0 34.8 87.6 79 83 A W S S+ 0 0 146 -2,-0.3 -29,-1.8 1,-0.2 -2,-0.0 -0.652 77.0 112.7 -99.9 76.9 27.9 36.0 89.5 80 84 A H + 0 0 9 -2,-1.2 -1,-0.2 -31,-0.2 -29,-0.1 0.621 65.9 49.1-118.0 -25.3 28.8 39.7 89.9 81 85 A A S S- 0 0 0 -3,-0.4 11,-0.1 1,-0.1 -2,-0.1 0.780 73.0-174.6 -93.5 -27.8 26.3 41.8 87.9 82 86 A G + 0 0 39 2,-0.1 11,-0.4 9,-0.1 10,-0.3 -0.210 63.7 0.8 56.8-153.6 22.9 40.4 88.8 83 87 A I S S+ 0 0 147 8,-0.1 2,-0.3 9,-0.1 7,-0.0 -0.476 95.3 149.2 -64.1 124.8 19.9 41.8 86.9 84 88 A S - 0 0 9 -2,-0.3 7,-1.1 67,-0.1 2,-0.3 -0.966 35.4-162.5-160.1 164.0 21.5 44.3 84.5 85 89 A A E +G 90 0D 12 65,-2.0 124,-0.3 -2,-0.3 2,-0.3 -0.967 10.4 171.1-159.2 138.0 21.4 46.0 81.1 86 90 A W E > S-G 89 0D 7 3,-2.1 3,-2.2 -2,-0.3 122,-0.2 -0.887 70.4 -20.3-156.8 120.0 24.0 47.8 79.0 87 91 A R T 3 S- 0 0 29 120,-1.4 121,-0.1 -2,-0.3 3,-0.1 0.825 130.0 -43.6 51.6 40.3 23.9 49.1 75.4 88 92 A G T 3 S+ 0 0 84 119,-0.4 -1,-0.3 1,-0.4 2,-0.2 0.164 116.4 109.7 92.6 -16.0 21.0 46.7 74.6 89 93 A A E < -G 86 0D 40 -3,-2.2 -3,-2.1 118,-0.1 -1,-0.4 -0.555 45.6-168.6 -84.1 155.9 22.4 43.6 76.3 90 94 A T E +G 85 0D 93 -5,-0.2 -5,-0.2 -2,-0.2 4,-0.1 -0.789 64.0 45.1-129.4 177.1 20.9 42.1 79.4 91 95 A R > - 0 0 177 -7,-1.1 3,-2.2 -2,-0.3 4,-0.4 0.949 66.9-171.4 51.0 56.0 22.3 39.4 81.8 92 96 A L G >> S+ 0 0 0 -10,-0.3 3,-0.7 1,-0.3 4,-0.6 0.683 72.3 75.6 -60.8 -19.6 25.7 41.1 81.8 93 97 A N G >4 S+ 0 0 22 -11,-0.4 3,-0.8 1,-0.2 -15,-0.3 0.884 90.3 60.9 -48.6 -38.2 27.3 38.1 83.7 94 98 A D G <4 S+ 0 0 89 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.825 117.7 24.2 -63.3 -36.7 27.1 36.2 80.4 95 99 A T G <4 S+ 0 0 33 -3,-0.7 -69,-3.0 -4,-0.4 -68,-1.7 0.090 111.0 81.4-121.1 17.7 29.4 38.7 78.5 96 100 A S E << -b 27 0B 4 -3,-0.8 2,-0.4 -4,-0.6 -18,-0.3 -0.858 60.0-140.2-125.9 162.7 31.5 40.3 81.2 97 101 A I E -b 28 0B 0 -70,-2.0 -68,-3.0 -2,-0.3 2,-0.5 -0.949 27.7-147.3-107.8 137.7 34.5 40.0 83.4 98 102 A G E -b 29 0B 0 -2,-0.4 -45,-1.8 -70,-0.2 -46,-1.5 -0.936 10.5-166.9-113.2 126.4 33.9 41.4 87.0 99 103 A I E -be 30 53B 0 -70,-2.9 -68,-2.3 -2,-0.5 2,-0.5 -0.964 8.1-155.7-110.7 121.1 36.7 43.0 89.0 100 104 A E E -be 31 54B 18 -47,-3.0 -45,-3.0 -2,-0.5 2,-0.6 -0.865 3.8-158.6 -97.0 127.8 36.0 43.5 92.8 101 105 A L E -be 32 55B 0 -70,-1.9 -68,-2.0 -2,-0.5 2,-0.5 -0.918 22.7-123.9-102.9 119.8 38.0 46.3 94.5 102 106 A E + 0 0 39 -47,-2.7 2,-0.3 -2,-0.6 -66,-0.1 -0.521 60.5 132.7 -60.5 117.2 38.3 46.0 98.3 103 107 A N - 0 0 14 -2,-0.5 -69,-2.0 -68,-0.3 -68,-0.5 -0.926 63.4-122.1-169.7 141.3 36.8 49.4 99.4 104 108 A R - 0 0 136 -2,-0.3 2,-0.3 -70,-0.2 -72,-0.1 0.707 39.7-160.7 -64.2 -23.8 34.3 50.5 102.0 105 109 A G - 0 0 0 11,-0.2 11,-1.3 53,-0.1 2,-0.3 -0.610 52.2 -7.2 73.8-136.3 31.9 52.1 99.5 106 110 A W E +H 115 0E 103 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.693 56.4 178.3 -97.5 149.9 29.5 54.6 101.2 107 111 A Q E -H 114 0E 114 7,-2.0 7,-2.4 -2,-0.3 2,-0.3 -0.974 30.2-121.1-143.9 131.3 28.9 55.2 104.9 108 112 A K E -H 113 0E 122 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.567 26.6-176.7 -77.2 136.6 26.5 57.8 106.3 109 113 A S E > S-H 112 0E 68 3,-2.3 3,-1.3 -2,-0.3 -2,-0.0 -0.935 80.7 -14.7-139.7 108.6 28.0 60.5 108.6 110 114 A A T 3 S- 0 0 109 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.872 130.3 -57.7 53.7 41.6 25.5 62.9 110.1 111 115 A G T 3 S+ 0 0 61 1,-0.2 2,-0.5 3,-0.0 -1,-0.3 0.114 112.0 121.9 83.4 -20.8 23.1 61.4 107.4 112 116 A V E < -H 109 0E 74 -3,-1.3 -3,-2.3 1,-0.1 2,-0.7 -0.626 66.6-127.0 -77.8 128.1 25.4 62.4 104.5 113 117 A K E -H 108 0E 79 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.649 33.7-171.8 -72.4 109.9 26.4 59.4 102.3 114 118 A Y E -H 107 0E 133 -7,-2.4 -7,-2.0 -2,-0.7 2,-0.2 -0.940 10.4-142.6-111.1 131.8 30.2 59.7 102.2 115 119 A F E -H 106 0E 22 -2,-0.5 -9,-0.2 -9,-0.2 44,-0.0 -0.525 16.0-116.4 -90.2 158.3 32.4 57.5 99.9 116 120 A A - 0 0 4 -11,-1.3 -11,-0.2 -2,-0.2 45,-0.1 -0.807 30.5-120.5 -95.3 124.7 35.8 56.0 100.7 117 121 A P - 0 0 94 0, 0.0 2,-0.5 0, 0.0 -13,-0.2 -0.223 25.3-115.8 -60.3 151.4 38.8 57.1 98.5 118 122 A F - 0 0 22 43,-0.5 -15,-0.1 -15,-0.1 -61,-0.0 -0.791 29.2-121.3 -89.3 127.6 40.7 54.5 96.5 119 123 A E >> - 0 0 115 -2,-0.5 4,-1.6 -62,-0.2 3,-1.0 -0.476 16.0-125.8 -69.8 137.9 44.3 54.1 97.5 120 124 A P H 3> S+ 0 0 87 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.829 108.8 61.7 -52.5 -37.0 46.8 54.8 94.7 121 125 A A H 3> S+ 0 0 42 1,-0.2 4,-1.6 2,-0.2 -63,-0.1 0.865 105.2 47.4 -55.8 -41.5 48.4 51.3 95.3 122 126 A Q H <> S+ 0 0 1 -3,-1.0 4,-2.3 -65,-0.6 -1,-0.2 0.923 113.3 46.5 -67.0 -44.7 45.1 49.6 94.4 123 127 A I H X S+ 0 0 3 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.904 110.6 53.4 -65.5 -41.0 44.6 51.8 91.3 124 128 A Q H < S+ 0 0 102 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.840 111.9 45.3 -64.1 -34.5 48.3 51.2 90.2 125 129 A A H X S+ 0 0 2 -4,-1.6 4,-1.1 -5,-0.2 -1,-0.2 0.876 111.7 53.2 -70.3 -42.3 47.7 47.4 90.5 126 130 A L H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.884 96.3 68.9 -59.1 -43.4 44.4 47.6 88.7 127 131 A I H X S+ 0 0 9 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.894 102.3 39.6 -49.9 -59.7 45.8 49.4 85.6 128 132 A P H > S+ 0 0 67 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.855 116.7 51.6 -62.0 -34.8 48.0 46.6 84.1 129 133 A L H X S+ 0 0 22 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.955 112.2 45.7 -63.6 -49.4 45.3 43.9 84.9 130 134 A A H X S+ 0 0 1 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.916 112.3 51.1 -58.5 -46.6 42.6 46.0 83.1 131 135 A K H X S+ 0 0 94 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.901 110.1 50.3 -58.5 -41.6 44.9 46.7 80.1 132 136 A D H X S+ 0 0 91 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.933 113.2 44.8 -62.9 -46.2 45.6 43.0 79.8 133 137 A I H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 6,-0.2 0.938 114.2 49.3 -61.6 -51.2 41.9 42.1 79.9 134 138 A I H X>S+ 0 0 26 -4,-2.9 5,-1.6 1,-0.2 4,-1.0 0.904 114.1 45.3 -54.5 -48.7 41.0 44.9 77.4 135 139 A A H <5S+ 0 0 66 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.880 109.9 55.7 -62.0 -41.7 43.7 43.9 75.0 136 140 A R H <5S+ 0 0 119 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.884 123.4 23.2 -61.5 -41.0 42.9 40.1 75.2 137 141 A Y H <5S- 0 0 44 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.344 102.2-119.9-110.1 4.6 39.2 40.6 74.2 138 142 A H T <5 - 0 0 148 -4,-1.0 2,-0.2 -5,-0.2 -3,-0.2 0.914 41.9-170.9 53.6 46.4 39.4 43.9 72.3 139 143 A I < - 0 0 11 -5,-1.6 -1,-0.2 -6,-0.2 -112,-0.1 -0.498 20.0-123.4 -69.7 134.1 37.0 45.5 74.8 140 144 A K > - 0 0 77 -114,-0.4 3,-1.9 -2,-0.2 34,-0.1 -0.494 20.2-115.3 -77.3 151.0 35.8 49.0 73.6 141 145 A P G > S+ 0 0 54 0, 0.0 3,-1.7 0, 0.0 33,-1.0 0.872 115.1 57.5 -57.1 -36.6 36.4 52.0 76.0 142 146 A E G 3 S+ 0 0 12 1,-0.3 112,-0.0 31,-0.2 -3,-0.0 0.617 98.8 63.2 -69.1 -13.5 32.6 52.6 76.5 143 147 A N G < S+ 0 0 12 -3,-1.9 -115,-2.7 2,-0.1 2,-0.7 0.213 74.6 93.8-100.5 13.8 32.3 49.0 77.7 144 148 A V E < S+c 28 0B 4 -3,-1.7 30,-0.4 -117,-0.2 2,-0.3 -0.940 70.4 172.1 -98.6 109.1 34.5 49.4 80.8 145 149 A V E -c 29 0B 0 -117,-2.8 -115,-2.9 -2,-0.7 2,-0.2 -0.795 41.3-114.4-130.1 157.1 31.7 50.2 83.2 146 150 A A E >> -c 30 0B 5 -2,-0.3 4,-1.1 -117,-0.2 3,-0.6 -0.606 33.1-122.9 -75.1 146.4 30.6 50.8 86.8 147 151 A H H >> S+ 0 0 6 -117,-1.9 4,-1.7 10,-0.5 3,-0.7 0.913 117.8 59.1 -51.5 -38.9 28.2 48.2 88.3 148 152 A A H 34 S+ 0 0 2 9,-2.3 -1,-0.2 1,-0.2 7,-0.2 0.814 97.0 59.5 -61.3 -31.0 26.0 51.3 88.8 149 153 A D H <4 S+ 0 0 0 -3,-0.6 60,-0.4 8,-0.3 -1,-0.2 0.850 113.8 35.9 -66.2 -35.0 26.0 52.0 85.0 150 154 A I H << S+ 0 0 1 -4,-1.1 -65,-2.0 -3,-0.7 -2,-0.2 0.600 132.4 27.9 -96.4 -14.5 24.5 48.5 84.3 151 155 A A S >X S+ 0 0 7 -4,-1.7 4,-2.3 -67,-0.2 3,-1.5 -0.429 71.2 161.0-139.7 60.8 22.2 48.4 87.4 152 156 A P T 34 S+ 0 0 4 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.741 72.7 54.2 -62.1 -26.5 21.4 52.1 88.1 153 157 A Q T 34 S+ 0 0 59 1,-0.1 3,-0.1 69,-0.0 -5,-0.1 0.682 122.3 28.0 -76.6 -17.8 18.3 51.4 90.2 154 158 A R T <4 S+ 0 0 117 -3,-1.5 2,-0.3 1,-0.2 -1,-0.1 0.676 113.7 48.2-115.3 -28.5 20.2 49.0 92.5 155 159 A K < - 0 0 76 -4,-2.3 -1,-0.2 -7,-0.2 -4,-0.1 -0.918 33.6-178.5-131.5 150.3 23.9 49.9 92.7 156 160 A D > + 0 0 13 -2,-0.3 3,-1.2 -3,-0.1 -1,-0.1 0.484 41.8 163.4-113.1 -16.5 26.3 52.8 93.2 157 161 A D T 3 + 0 0 8 1,-0.3 -9,-2.3 -125,-0.1 -10,-0.5 -0.308 61.8 12.2 -70.4 145.4 29.7 51.0 92.9 158 162 A P T 3 S- 0 0 1 0, 0.0 3,-0.4 0, 0.0 -1,-0.3 -0.991 102.5-164.2 -84.1 5.2 32.5 51.9 92.4 159 163 A G X - 0 0 4 -3,-1.2 3,-1.4 1,-0.2 -2,-0.1 -0.034 36.5 -47.3 84.8 178.3 31.0 55.4 93.2 160 164 A P T 3 S+ 0 0 13 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.443 125.6 58.2 -75.8 -2.8 32.0 59.1 92.7 161 165 A L T 3 S+ 0 0 82 -3,-0.4 -43,-0.5 -45,-0.1 -2,-0.1 0.411 74.9 113.1-100.5 -1.3 35.6 58.7 94.1 162 166 A F S < S- 0 0 10 -3,-1.4 2,-2.2 66,-0.2 3,-0.3 -0.578 74.2-125.6 -75.0 128.1 36.7 56.2 91.5 163 167 A P > + 0 0 29 0, 0.0 4,-2.0 0, 0.0 5,-0.2 -0.357 48.4 154.1 -79.5 66.3 39.3 57.8 89.2 164 168 A W H > S+ 0 0 7 -2,-2.2 4,-2.6 1,-0.2 5,-0.2 0.881 72.0 52.8 -58.9 -43.1 37.8 57.2 85.8 165 169 A Q H > S+ 0 0 97 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.933 108.7 50.7 -61.9 -44.5 39.5 60.1 84.1 166 170 A Q H > S+ 0 0 77 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.899 111.9 47.4 -54.5 -45.1 42.9 58.9 85.3 167 171 A L H ><>S+ 0 0 1 -4,-2.0 5,-2.6 1,-0.2 3,-0.8 0.894 108.4 54.8 -66.6 -38.8 42.2 55.4 84.0 168 172 A A H ><5S+ 0 0 22 -4,-2.6 3,-2.1 1,-0.3 -2,-0.2 0.901 102.8 56.3 -60.8 -41.0 41.0 56.9 80.6 169 173 A Q H 3<5S+ 0 0 140 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.732 107.3 50.9 -60.1 -23.3 44.4 58.8 80.3 170 174 A Q T <<5S- 0 0 81 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.191 129.9 -96.4 -99.5 11.6 46.0 55.3 80.7 171 175 A G T < 5S+ 0 0 57 -3,-2.1 2,-0.6 1,-0.2 -3,-0.2 0.603 87.9 121.8 86.6 15.6 43.8 53.8 77.9 172 176 A I < - 0 0 1 -5,-2.6 -2,-0.2 -8,-0.1 -1,-0.2 -0.927 67.7 -15.4-116.5 107.7 41.2 52.3 80.2 173 177 A G S S- 0 0 7 -2,-0.6 -31,-0.2 -5,-0.1 2,-0.2 0.022 84.5 -59.7 88.6 163.9 37.5 53.4 79.6 174 178 A A + 0 0 3 -33,-1.0 -6,-0.1 -30,-0.4 -7,-0.1 -0.505 44.9 169.0 -83.5 146.4 35.7 56.2 77.9 175 179 A W - 0 0 48 -2,-0.2 3,-0.0 -7,-0.1 -33,-0.0 -0.930 32.5-116.0-154.9 136.9 36.1 59.9 78.5 176 180 A P - 0 0 13 0, 0.0 2,-0.4 0, 0.0 74,-0.1 -0.314 33.7-103.2 -72.9 156.4 34.8 62.9 76.5 177 181 A D >> - 0 0 84 72,-0.2 4,-1.8 1,-0.1 3,-0.8 -0.674 27.6-134.6 -77.8 128.1 37.1 65.4 74.8 178 182 A A H 3> S+ 0 0 76 -2,-0.4 4,-2.2 1,-0.3 5,-0.2 0.862 103.2 53.1 -53.0 -43.9 37.1 68.6 76.8 179 183 A Q H 3> S+ 0 0 168 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.828 108.9 50.7 -62.4 -32.8 36.7 70.9 73.8 180 184 A R H <> S+ 0 0 80 -3,-0.8 4,-2.4 2,-0.2 -1,-0.2 0.840 106.0 54.0 -75.9 -36.3 33.6 69.0 72.7 181 185 A V H X S+ 0 0 16 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.952 110.7 47.5 -56.8 -49.5 32.0 69.2 76.1 182 186 A N H X S+ 0 0 108 -4,-2.2 4,-0.8 1,-0.2 5,-0.5 0.890 110.1 53.7 -59.8 -40.2 32.5 73.0 75.9 183 187 A F H >< S+ 0 0 117 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.936 109.9 45.5 -58.4 -50.0 31.0 72.9 72.4 184 188 A Y H 3< S+ 0 0 55 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.720 97.6 71.4 -72.2 -22.1 27.8 71.1 73.5 185 189 A L H >< S- 0 0 22 -4,-1.8 3,-1.9 -5,-0.2 -1,-0.3 0.833 87.4-161.1 -56.6 -32.6 27.4 73.4 76.5 186 190 A A T << - 0 0 74 -3,-1.0 -3,-0.1 -4,-0.8 -2,-0.1 0.858 64.7 -47.4 54.5 44.8 26.5 76.0 73.7 187 191 A G T 3 S+ 0 0 88 -5,-0.5 -1,-0.3 1,-0.3 2,-0.2 0.396 106.4 131.9 83.9 -3.5 27.0 79.1 75.8 188 192 A R < - 0 0 72 -3,-1.9 -1,-0.3 1,-0.1 -3,-0.0 -0.526 64.8-109.4 -83.7 146.6 25.1 77.8 78.8 189 193 A A > - 0 0 61 -2,-0.2 3,-2.0 1,-0.1 52,-0.3 -0.481 38.2-111.9 -64.6 144.8 26.3 77.9 82.4 190 194 A P T 3 S+ 0 0 56 0, 0.0 52,-2.7 0, 0.0 53,-0.4 0.821 114.5 45.3 -53.0 -36.8 27.1 74.2 83.6 191 195 A H T 3 S+ 0 0 115 50,-0.2 3,-0.1 49,-0.2 -2,-0.0 0.316 77.7 131.0 -94.9 10.1 24.3 74.0 86.1 192 196 A T < - 0 0 51 -3,-2.0 49,-2.0 1,-0.1 50,-0.1 -0.440 68.0-104.9 -57.3 128.8 21.6 75.5 83.8 193 197 A P B -I 240 0F 112 0, 0.0 2,-0.3 0, 0.0 47,-0.3 -0.248 37.5-159.9 -59.3 147.5 18.5 73.2 84.0 194 198 A V - 0 0 19 45,-1.7 2,-0.2 -3,-0.1 45,-0.2 -0.925 34.1 -87.2-128.0 149.5 17.8 70.9 81.0 195 199 A D > - 0 0 103 -2,-0.3 4,-1.8 1,-0.2 5,-0.2 -0.422 38.6-144.0 -53.1 117.0 14.7 69.1 79.9 196 200 A T H > S+ 0 0 48 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.898 98.0 52.6 -58.4 -44.6 14.9 65.8 81.8 197 201 A A H > S+ 0 0 66 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.886 105.2 56.2 -57.9 -42.1 13.5 63.7 79.0 198 202 A S H > S+ 0 0 48 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.915 110.9 43.8 -57.1 -46.7 16.1 65.1 76.6 199 203 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.922 109.5 55.9 -65.4 -44.6 18.9 64.0 78.9 200 204 A L H X S+ 0 0 14 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.846 103.4 55.8 -57.7 -34.8 17.3 60.5 79.5 201 205 A E H X S+ 0 0 128 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.931 108.4 47.5 -60.2 -48.1 17.2 59.9 75.7 202 206 A L H X S+ 0 0 29 -4,-1.3 4,-2.3 1,-0.2 -2,-0.2 0.907 112.3 49.2 -61.3 -43.6 21.0 60.5 75.5 203 207 A L H X>S+ 0 0 0 -4,-2.3 5,-2.4 2,-0.2 4,-2.0 0.889 108.9 52.7 -65.7 -39.1 21.7 58.2 78.4 204 208 A A H <5S+ 0 0 14 -4,-2.5 -1,-0.2 3,-0.2 -2,-0.2 0.923 111.7 46.9 -57.1 -47.1 19.5 55.5 76.9 205 209 A R H <5S+ 0 0 116 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.852 108.3 54.0 -68.0 -35.4 21.5 55.8 73.7 206 210 A Y H <5S- 0 0 3 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.835 132.5 -90.3 -67.6 -32.9 24.9 55.7 75.6 207 211 A G T <5S+ 0 0 5 -4,-2.0 -120,-1.4 1,-0.3 -119,-0.4 0.319 78.1 136.8 147.4 -4.7 23.7 52.5 77.2 208 212 A Y < - 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0 0 98 -15,-0.1 2,-0.4 -14,-0.1 -1,-0.3 -0.748 59.4-118.1 -90.1 132.3 19.2 66.6 88.2 239 243 A A + 0 0 9 -2,-0.4 -45,-1.7 -45,-0.2 2,-0.3 -0.560 45.5 163.4 -71.9 122.1 19.5 67.2 84.5 240 244 A D B > -I 193 0F 9 -2,-0.4 4,-2.5 -47,-0.3 5,-0.2 -0.840 50.8 -99.1-134.2 176.0 21.7 70.2 83.7 241 245 A A H > S+ 0 0 0 -49,-2.0 4,-2.7 -52,-0.3 -50,-0.2 0.862 119.7 49.5 -65.1 -41.0 23.6 71.6 80.8 242 246 A E H > S+ 0 0 51 -52,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.913 111.1 49.5 -64.9 -43.3 27.0 70.2 81.7 243 247 A T H > S+ 0 0 0 -53,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.934 114.3 46.2 -60.9 -44.6 25.6 66.7 82.3 244 248 A Q H X S+ 0 0 27 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.927 110.9 52.1 -59.5 -48.2 23.9 66.9 78.8 245 249 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.868 109.0 50.3 -60.1 -41.1 27.0 68.2 77.2 246 250 A I H X S+ 0 0 8 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.936 111.7 47.8 -61.8 -48.0 29.1 65.3 78.6 247 251 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.920 112.8 49.3 -57.4 -44.6 26.5 62.8 77.3 248 252 A E H X S+ 0 0 52 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.936 113.0 46.5 -62.3 -45.8 26.5 64.6 73.8 249 253 A A H X S+ 0 0 1 -4,-2.7 4,-1.9 2,-0.2 -72,-0.2 0.876 112.2 50.6 -65.7 -39.5 30.3 64.5 73.7 250 254 A L H X S+ 0 0 0 -4,-2.8 4,-3.2 2,-0.2 5,-0.4 0.937 111.5 47.8 -60.6 -48.4 30.5 60.8 74.8 251 255 A L H X S+ 0 0 33 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.897 110.8 51.3 -60.2 -42.0 27.9 59.8 72.1 252 256 A E H < S+ 0 0 88 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.908 118.7 37.3 -59.7 -42.3 29.8 61.8 69.4 253 257 A K H < S+ 0 0 92 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.870 132.9 20.4 -80.6 -39.4 33.1 60.0 70.3 254 258 A Y H < S- 0 0 42 -4,-3.2 -3,-0.2 1,-0.2 3,-0.2 0.526 86.5-156.7-114.7 -11.0 32.0 56.5 71.1 255 259 A G < - 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