==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-SEP-01 1JWQ . COMPND 2 MOLECULE: N-ACETYLMURAMOYL-L-ALANINE AMIDASE CWLV; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS POLYMYXA; . AUTHOR T.YAMANE,Y.KOYAMA,Y.NOJIRI,T.HIKAGE,M.AKITA,A.SUZUKI, . 179 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7812.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 1 0.6 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 . 14 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 1 0 0 1 0 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 2 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 . 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 1 A M 0 0 155 0, 0.0 2,-0.4 0, 0.0 46,-0.2 0.000 360.0 360.0 360.0 171.1 31.0 7.9 61.4 2 2 A K E -a 47 0A 73 44,-2.3 46,-2.7 71,-0.0 2,-0.4 -0.774 360.0-134.9 -91.6 131.9 28.1 10.4 61.7 3 3 A V E -a 48 0A 13 -2,-0.4 71,-3.0 69,-0.4 72,-1.3 -0.752 18.0-168.7 -92.6 130.9 25.8 10.4 58.7 4 4 A V E -ab 49 75A 0 44,-2.6 46,-3.3 -2,-0.4 2,-0.6 -0.973 4.2-160.9-120.3 120.4 24.7 13.7 57.3 5 5 A V E -ab 50 76A 0 70,-2.2 72,-2.5 -2,-0.5 2,-0.5 -0.901 3.7-166.6-106.0 124.2 21.9 13.7 54.7 6 6 A I E -ab 51 77A 0 44,-2.4 46,-1.9 -2,-0.6 2,-0.6 -0.952 4.4-162.0-111.1 123.7 21.6 16.9 52.5 7 7 A D E - b 0 78A 1 70,-3.4 72,-3.1 -2,-0.5 2,-0.8 -0.917 7.4-155.9-113.0 110.2 18.4 17.2 50.6 8 8 A A E - b 0 79A 0 -2,-0.6 72,-0.1 45,-0.3 23,-0.1 -0.761 34.2-119.3 -83.3 110.9 18.3 19.6 47.6 9 9 A G - 0 0 0 70,-2.3 22,-0.2 -2,-0.8 21,-0.2 -0.102 66.7 -9.9 -54.7 146.4 14.6 20.4 47.3 10 10 A H - 0 0 36 49,-0.2 5,-0.2 1,-0.1 47,-0.2 -0.112 67.4-179.5 64.6-160.0 12.7 19.7 44.2 11 11 A G B > +F 14 0B 0 3,-3.4 3,-2.3 1,-0.2 48,-0.2 -0.419 42.9 7.5 136.7 148.5 14.3 18.5 40.9 12 12 A A T 3 S+ 0 0 29 1,-0.3 -1,-0.2 -2,-0.1 45,-0.1 -0.328 133.4 9.2 56.5-123.5 13.7 17.5 37.3 13 13 A K T 3 S+ 0 0 169 1,-0.1 2,-1.0 -2,-0.1 -1,-0.3 0.751 124.1 73.2 -58.1 -24.2 10.0 18.1 36.5 14 14 A D B < +F 11 0B 59 -3,-2.3 -3,-3.4 1,-0.2 -1,-0.1 -0.806 57.4 172.5 -95.1 100.5 9.7 19.9 39.9 15 15 A S - 0 0 29 -2,-1.0 12,-2.4 1,-0.3 11,-0.4 0.645 29.0-149.0 -81.5 -14.5 11.5 23.2 39.3 16 16 A G - 0 0 19 10,-0.2 -1,-0.3 9,-0.1 2,-0.1 -0.486 59.9 -2.1 75.2-154.4 10.4 24.6 42.7 17 17 A A S S- 0 0 18 64,-0.3 9,-2.6 -2,-0.1 2,-0.5 -0.375 71.0-135.0 -70.1 145.4 9.9 28.4 42.7 18 18 A V B -G 25 0C 69 7,-0.2 7,-0.2 8,-0.1 -1,-0.1 -0.889 27.7-115.0-101.5 127.8 10.7 30.3 39.5 19 19 A G > - 0 0 4 5,-2.9 3,-1.5 -2,-0.5 128,-0.2 -0.131 22.7-112.3 -58.2 158.3 12.8 33.5 40.1 20 20 A I T 3 S+ 0 0 86 126,-2.7 -1,-0.1 1,-0.3 127,-0.1 0.821 120.2 61.8 -62.5 -28.2 11.2 36.8 39.4 21 21 A S T 3 S- 0 0 64 125,-0.3 -1,-0.3 127,-0.1 -2,-0.1 0.727 102.9-138.1 -67.3 -21.7 13.7 37.2 36.6 22 22 A R S < S+ 0 0 75 -3,-1.5 -2,-0.1 2,-0.2 -1,-0.1 0.575 85.1 90.5 71.9 12.6 12.1 34.1 35.1 23 23 A K S S+ 0 0 81 1,-0.1 2,-0.4 2,-0.0 -3,-0.1 0.467 75.5 64.2-113.4 -7.3 15.5 32.8 34.2 24 24 A N - 0 0 45 122,-0.1 -5,-2.9 -5,-0.1 2,-0.4 -0.945 61.7-154.5-124.7 144.0 16.3 30.9 37.4 25 25 A Y B >> -G 18 0C 108 -2,-0.4 4,-1.4 -7,-0.2 3,-0.7 -0.902 21.0-133.1-113.9 142.2 14.7 27.8 39.1 26 26 A E H 3> S+ 0 0 8 -9,-2.6 4,-3.0 -11,-0.4 5,-0.2 0.880 106.0 62.5 -59.4 -39.4 14.8 27.0 42.8 27 27 A K H 3> S+ 0 0 24 -12,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.847 101.6 52.6 -55.1 -35.2 15.8 23.4 42.0 28 28 A T H <> S+ 0 0 74 -3,-0.7 4,-2.2 -13,-0.3 -1,-0.2 0.919 111.0 45.6 -66.6 -46.6 19.0 24.7 40.4 29 29 A F H X S+ 0 0 0 -4,-1.4 4,-2.4 1,-0.2 -2,-0.2 0.932 111.4 52.9 -62.2 -47.6 19.9 26.8 43.5 30 30 A N H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.898 111.5 45.2 -57.0 -44.3 19.1 23.9 45.9 31 31 A L H X S+ 0 0 28 -4,-2.0 4,-2.9 -5,-0.2 5,-0.3 0.940 111.0 52.0 -66.5 -47.8 21.4 21.5 44.0 32 32 A A H X S+ 0 0 29 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.894 113.6 45.9 -55.5 -40.9 24.3 23.9 43.7 33 33 A M H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.931 111.5 50.5 -68.4 -46.6 24.1 24.6 47.5 34 34 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.907 111.1 49.3 -58.4 -43.4 23.8 20.9 48.4 35 35 A L H X S+ 0 0 59 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.881 111.6 48.9 -65.2 -38.4 26.9 20.1 46.2 36 36 A K H X S+ 0 0 36 -4,-1.7 4,-1.9 -5,-0.3 -2,-0.2 0.909 111.4 48.5 -68.3 -41.5 28.9 22.9 47.8 37 37 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.913 111.0 52.7 -64.6 -39.0 28.0 21.8 51.3 38 38 A E H X S+ 0 0 58 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.935 106.7 51.4 -60.8 -48.2 28.9 18.3 50.4 39 39 A S H X S+ 0 0 80 -4,-2.3 4,-0.5 1,-0.2 -1,-0.2 0.887 112.9 46.2 -56.9 -41.3 32.3 19.3 49.1 40 40 A I H >< S+ 0 0 42 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.943 115.8 43.5 -68.1 -48.7 33.0 21.2 52.4 41 41 A L H >< S+ 0 0 3 -4,-2.7 3,-1.9 1,-0.2 6,-0.2 0.743 99.1 73.0 -70.1 -23.7 31.9 18.4 54.7 42 42 A K H 3< S+ 0 0 70 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.765 86.5 65.8 -61.4 -25.3 33.6 15.7 52.6 43 43 A Q T << S+ 0 0 170 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.625 84.9 85.6 -72.2 -12.8 36.9 17.0 54.0 44 44 A N X - 0 0 29 -3,-1.9 3,-1.7 -4,-0.2 -1,-0.1 -0.810 62.6-164.0 -95.0 109.8 35.8 15.9 57.5 45 45 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.623 86.8 66.4 -66.8 -12.2 36.7 12.2 58.1 46 46 A K T 3 S+ 0 0 113 132,-0.2 -44,-2.3 -45,-0.1 2,-0.3 0.515 97.3 70.9 -85.4 -4.7 34.3 12.0 61.0 47 47 A L E < -a 2 0A 12 -3,-1.7 2,-0.5 -6,-0.2 -44,-0.2 -0.857 60.2-159.4-118.2 150.3 31.4 12.5 58.7 48 48 A E E -a 3 0A 90 -46,-2.7 -44,-2.6 -2,-0.3 2,-0.5 -0.941 22.8-158.1-124.4 102.0 29.7 10.5 56.0 49 49 A V E -a 4 0A 27 -2,-0.5 2,-0.4 -46,-0.2 -44,-0.2 -0.732 11.7-177.9 -90.5 127.0 27.8 12.9 53.7 50 50 A V E -a 5 0A 31 -46,-3.3 -44,-2.4 -2,-0.5 2,-0.5 -0.985 11.6-155.5-126.0 127.9 24.9 11.6 51.7 51 51 A L E -a 6 0A 17 -2,-0.4 -44,-0.2 -46,-0.2 3,-0.2 -0.878 14.7-145.9-103.3 131.3 22.9 13.6 49.2 52 52 A T S S+ 0 0 19 -46,-1.9 2,-0.3 -2,-0.5 -45,-0.1 0.876 93.8 11.7 -59.6 -35.5 19.3 12.6 48.4 53 53 A R + 0 0 6 -47,-0.5 -45,-0.3 -3,-0.1 -1,-0.3 -0.991 54.0 178.1-146.1 136.6 20.1 13.9 44.9 54 54 A S S S+ 0 0 66 -2,-0.3 2,-0.2 -3,-0.2 -1,-0.1 0.291 76.1 29.6-117.3 4.3 23.3 15.0 43.3 55 55 A D S S- 0 0 89 2,-0.1 2,-2.2 0, 0.0 -43,-0.0 -0.835 107.3 -65.8-148.3-176.2 21.9 15.9 39.9 56 56 A D S S+ 0 0 83 -2,-0.2 2,-0.3 -45,-0.1 -45,-0.1 -0.389 80.2 136.0 -81.3 65.8 18.7 17.1 38.3 57 57 A T - 0 0 62 -2,-2.2 2,-0.3 -47,-0.2 -45,-0.1 -0.809 55.5-112.7-112.3 153.8 16.6 14.1 39.1 58 58 A F + 0 0 62 -2,-0.3 2,-0.3 -47,-0.0 -46,-0.1 -0.638 33.6 179.6 -86.5 140.5 13.0 13.9 40.5 59 59 A L - 0 0 41 -2,-0.3 -49,-0.2 -48,-0.2 -6,-0.0 -0.976 23.8-130.5-144.4 127.0 12.5 12.6 44.0 60 60 A E > - 0 0 119 -2,-0.3 4,-1.7 1,-0.1 3,-0.2 -0.349 29.1-114.8 -70.1 156.3 9.2 12.2 46.0 61 61 A L H > S+ 0 0 90 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.910 117.9 53.9 -59.0 -42.5 9.2 13.6 49.5 62 62 A K H > S+ 0 0 59 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.853 105.8 53.9 -60.5 -35.6 8.7 10.1 50.9 63 63 A Q H > S+ 0 0 30 -3,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.879 106.2 51.0 -67.3 -39.8 11.8 8.9 49.0 64 64 A R H X S+ 0 0 4 -4,-1.7 4,-1.4 1,-0.2 -2,-0.2 0.902 113.3 45.7 -64.6 -41.9 14.0 11.7 50.5 65 65 A V H X S+ 0 0 10 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.920 107.0 58.7 -67.4 -43.1 12.9 10.8 54.0 66 66 A K H X S+ 0 0 149 -4,-2.5 4,-3.3 1,-0.2 5,-0.3 0.871 102.8 53.1 -55.5 -40.3 13.4 7.0 53.4 67 67 A V H X S+ 0 0 46 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.946 110.5 47.0 -60.3 -48.4 17.1 7.6 52.5 68 68 A A H <>S+ 0 0 0 -4,-1.4 5,-2.6 2,-0.2 4,-0.2 0.920 116.8 43.6 -60.1 -44.8 17.6 9.4 55.8 69 69 A E H ><5S+ 0 0 55 -4,-2.7 3,-1.1 3,-0.2 -2,-0.2 0.941 114.8 48.0 -67.4 -47.5 15.8 6.8 57.8 70 70 A N H 3<5S+ 0 0 120 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.873 115.3 43.7 -62.1 -40.0 17.4 3.8 56.1 71 71 A L T 3<5S- 0 0 62 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.399 109.5-125.4 -86.6 4.4 20.9 5.1 56.4 72 72 A K T < 5 - 0 0 161 -3,-1.1 -69,-0.4 -4,-0.2 -3,-0.2 0.931 33.5-155.4 51.4 54.5 20.2 6.2 60.0 73 73 A A < - 0 0 7 -5,-2.6 -69,-0.2 -6,-0.2 3,-0.1 -0.206 18.4-148.6 -58.9 147.6 21.2 9.8 59.4 74 74 A N S S+ 0 0 60 -71,-3.0 2,-0.3 1,-0.3 -70,-0.2 0.767 84.8 7.2 -85.9 -30.2 22.4 11.7 62.5 75 75 A V E -b 4 0A 0 -72,-1.3 -70,-2.2 61,-0.1 2,-0.4 -0.983 63.9-152.8-148.4 157.2 21.0 14.9 60.9 76 76 A F E -bc 5 138A 0 61,-2.0 63,-2.2 -2,-0.3 2,-0.4 -1.000 10.5-175.0-134.5 129.7 18.9 15.9 57.9 77 77 A V E -bc 6 139A 0 -72,-2.5 -70,-3.4 -2,-0.4 2,-0.5 -0.979 6.4-164.2-130.4 120.2 19.1 19.2 56.1 78 78 A S E -bc 7 140A 0 61,-2.5 63,-3.3 -2,-0.4 2,-0.5 -0.900 12.7-150.3-104.0 128.8 16.8 20.2 53.3 79 79 A I E +bc 8 141A 0 -72,-3.1 -70,-2.3 -2,-0.5 2,-0.3 -0.883 26.3 156.4-106.0 127.5 17.9 23.2 51.2 80 80 A H E - c 0 142A 20 61,-2.7 63,-2.4 -2,-0.5 2,-0.4 -0.852 34.9-133.3-139.7 172.1 15.3 25.4 49.6 81 81 A A E - 0 0 2 -2,-0.3 -64,-0.3 61,-0.2 64,-0.2 -0.978 31.7-127.8-129.5 141.2 14.7 28.9 48.2 82 82 A N E - c 0 145A 28 62,-3.2 64,-2.9 -2,-0.4 65,-0.4 -0.313 17.3-164.0 -90.6 169.8 11.6 30.9 49.1 83 83 A S - 0 0 59 62,-0.2 2,-0.3 63,-0.2 4,-0.1 -0.983 4.3-173.3-154.1 143.1 8.9 32.7 47.1 84 84 A S - 0 0 40 -2,-0.3 -2,-0.0 2,-0.1 0, 0.0 -0.950 37.5-119.8-137.2 155.9 6.2 35.2 47.9 85 85 A G S S+ 0 0 96 -2,-0.3 2,-0.5 2,-0.1 -1,-0.1 0.692 103.9 64.4 -66.9 -18.3 3.3 36.8 46.1 86 86 A S S > S- 0 0 59 1,-0.1 3,-1.1 62,-0.0 -2,-0.1 -0.923 75.4-147.3-109.3 131.9 5.0 40.1 46.8 87 87 A S T 3 S+ 0 0 68 -2,-0.5 62,-0.2 1,-0.2 -1,-0.1 0.580 95.9 70.2 -71.4 -7.7 8.4 40.9 45.3 88 88 A A T 3 S+ 0 0 61 60,-0.1 -1,-0.2 61,-0.1 60,-0.1 0.782 72.1 106.0 -78.9 -29.2 9.2 42.8 48.5 89 89 A S < + 0 0 30 -3,-1.1 2,-0.3 58,-0.1 -5,-0.1 -0.219 46.6 156.5 -54.7 138.9 9.4 39.7 50.7 90 90 A N + 0 0 57 54,-0.1 2,-0.2 -7,-0.1 54,-0.1 -0.993 8.1 78.8-162.4 156.9 13.0 38.9 51.7 91 91 A G - 0 0 0 -2,-0.3 2,-0.4 54,-0.1 29,-0.2 -0.568 61.6 -75.2 128.8 168.2 15.1 37.1 54.2 92 92 A T E -d 120 0A 0 27,-2.8 29,-2.4 -2,-0.2 2,-0.3 -0.871 39.8-175.1-107.3 134.3 16.5 33.8 55.5 93 93 A E E - E 0 142A 1 49,-2.4 49,-2.8 -2,-0.4 2,-0.4 -0.970 13.7-157.9-132.4 146.4 14.4 31.3 57.5 94 94 A T E -dE 123 141A 0 28,-2.0 30,-2.9 -2,-0.3 2,-0.3 -0.991 17.2-160.1-123.8 126.8 15.1 28.0 59.2 95 95 A Y E +dE 124 140A 30 45,-2.9 45,-1.9 -2,-0.4 2,-0.3 -0.858 15.0 174.5-113.5 147.4 12.3 25.5 59.9 96 96 A Y E -d 125 0A 43 28,-1.7 30,-2.3 -2,-0.3 43,-0.1 -0.899 10.7-172.9-136.8 161.5 11.9 22.6 62.3 97 97 A Q + 0 0 36 41,-0.5 2,-0.3 34,-0.4 35,-0.1 0.561 67.3 55.2-128.7 -28.4 8.8 20.4 62.8 98 98 A R S > S- 0 0 47 40,-0.3 3,-1.9 33,-0.3 4,-0.5 -0.834 77.3-125.1-113.7 149.1 9.6 18.2 65.8 99 99 A S G > S+ 0 0 102 -2,-0.3 3,-1.7 1,-0.3 4,-0.5 0.891 110.4 60.9 -53.5 -43.3 10.8 19.1 69.3 100 100 A A G 3 S+ 0 0 66 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.585 102.5 54.0 -63.2 -9.9 13.9 16.9 68.9 101 101 A S G <> S+ 0 0 0 -3,-1.9 4,-2.5 36,-0.1 -1,-0.3 0.523 84.1 85.5-100.7 -10.0 15.0 19.1 65.9 102 102 A K H <> S+ 0 0 92 -3,-1.7 4,-2.7 -4,-0.5 5,-0.2 0.892 85.6 53.1 -61.0 -42.3 14.9 22.4 67.7 103 103 A A H > S+ 0 0 52 -4,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.931 112.7 45.5 -59.0 -45.6 18.4 22.2 69.2 104 104 A F H > S+ 0 0 0 -4,-0.3 4,-3.4 2,-0.2 5,-0.3 0.912 110.7 53.0 -64.6 -43.0 19.8 21.5 65.7 105 105 A A H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.922 109.7 50.1 -59.0 -42.0 17.7 24.3 64.2 106 106 A N H X S+ 0 0 91 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.941 115.0 41.6 -61.6 -48.9 19.1 26.7 66.8 107 107 A V H X S+ 0 0 39 -4,-2.3 4,-1.2 2,-0.2 5,-0.3 0.954 116.0 50.2 -64.9 -48.1 22.7 25.7 66.1 108 108 A M H >X S+ 0 0 0 -4,-3.4 4,-3.3 1,-0.2 3,-0.8 0.944 110.8 48.4 -54.8 -51.0 22.2 25.6 62.4 109 109 A H H 3X S+ 0 0 15 -4,-3.0 4,-1.7 -5,-0.3 -1,-0.2 0.863 101.9 65.7 -58.5 -36.9 20.6 29.1 62.3 110 110 A K H 3< S+ 0 0 133 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.859 119.4 20.9 -53.8 -39.6 23.5 30.5 64.5 111 111 A Y H X S+ 0 0 7 -4,-1.7 4,-1.2 -5,-0.3 3,-0.8 0.916 108.9 47.5 -54.1 -53.4 21.7 33.0 59.1 114 114 A P H 34 S+ 0 0 92 0, 0.0 -1,-0.2 0, 0.0 -2,-0.2 0.830 106.1 62.4 -60.4 -29.6 24.7 35.4 59.4 115 115 A A H 3< S+ 0 0 14 -4,-0.8 -2,-0.2 -3,-0.3 49,-0.1 0.827 100.6 50.3 -66.1 -33.4 26.3 33.7 56.4 116 116 A T H << S- 0 0 3 -4,-1.2 -1,-0.2 -3,-0.8 -3,-0.1 0.840 89.8-152.4 -73.9 -30.8 23.5 34.8 54.1 117 117 A G < + 0 0 61 -4,-1.2 2,-0.1 1,-0.2 -2,-0.1 0.592 54.3 124.3 69.6 8.2 23.7 38.3 55.3 118 118 A L S S- 0 0 33 -5,-0.5 -1,-0.2 1,-0.2 2,-0.1 -0.382 78.3 -59.8 -92.2 174.6 20.0 38.6 54.4 119 119 A T - 0 0 80 1,-0.1 -27,-2.8 -2,-0.1 2,-1.0 -0.356 56.0-123.9 -59.2 126.5 17.2 39.7 56.7 120 120 A D E +d 92 0A 99 -29,-0.2 -27,-0.1 1,-0.2 -1,-0.1 -0.624 33.2 175.3 -76.6 102.5 17.1 37.2 59.6 121 121 A R E - 0 0 71 -29,-2.4 -1,-0.2 -2,-1.0 -28,-0.1 0.352 38.6-140.9 -89.5 6.2 13.5 35.9 59.6 122 122 A G E - 0 0 20 -30,-0.3 -28,-2.0 -29,-0.1 2,-0.5 -0.070 30.7 -39.9 73.2-169.0 14.5 33.5 62.4 123 123 A I E +d 94 0A 56 -30,-0.2 2,-0.3 -3,-0.1 -28,-0.2 -0.869 63.6 178.6-100.7 127.8 13.6 29.9 63.3 124 124 A R E -d 95 0A 100 -30,-2.9 -28,-1.7 -2,-0.5 2,-0.3 -0.899 33.4-105.6-132.5 159.4 10.0 28.8 62.6 125 125 A Y E -d 96 0A 118 -2,-0.3 2,-0.4 -30,-0.2 -28,-0.2 -0.644 39.4-179.6 -80.9 137.2 7.8 25.8 62.9 126 126 A G - 0 0 4 -30,-2.3 2,-1.9 -2,-0.3 5,-0.1 -0.959 28.3-144.4-143.2 121.9 7.0 24.3 59.5 127 127 A N + 0 0 90 -2,-0.4 2,-0.5 -30,-0.0 -30,-0.1 -0.515 45.7 152.3 -84.6 72.7 4.8 21.3 58.8 128 128 A F >> - 0 0 73 -2,-1.9 4,-1.6 1,-0.1 3,-1.4 -0.897 49.9-128.8-108.8 131.8 6.9 20.0 55.9 129 129 A H H >> S+ 0 0 50 -2,-0.5 4,-2.9 1,-0.3 3,-0.6 0.855 103.6 53.4 -41.8 -55.9 7.0 16.3 55.1 130 130 A V H 34 S+ 0 0 5 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.764 117.3 36.6 -59.8 -26.5 10.8 15.9 55.0 131 131 A I H <4 S+ 0 0 0 -3,-1.4 -34,-0.4 2,-0.1 -33,-0.3 0.567 119.9 49.6-101.0 -9.0 11.3 17.4 58.5 132 132 A R H << S+ 0 0 71 -4,-1.6 -2,-0.2 -3,-0.6 -3,-0.2 0.876 113.2 41.1 -91.1 -47.2 8.1 15.9 59.9 133 133 A E S < S+ 0 0 94 -4,-2.9 -3,-0.1 -5,-0.2 -2,-0.1 0.602 95.8 94.5 -80.1 -14.0 8.5 12.2 58.8 134 134 A T - 0 0 2 -5,-0.4 4,-0.1 -4,-0.2 -68,-0.1 -0.426 62.0-154.8 -74.7 155.8 12.2 12.1 59.6 135 135 A T S S+ 0 0 102 2,-0.1 -1,-0.1 -2,-0.1 3,-0.1 0.459 71.0 68.1-111.4 -6.4 13.2 10.7 63.0 136 136 A M S S- 0 0 15 1,-0.1 -61,-0.1 -35,-0.0 -62,-0.1 -0.639 109.8 -63.0-105.9 168.9 16.5 12.4 63.5 137 137 A P + 0 0 25 0, 0.0 -61,-2.0 0, 0.0 2,-0.4 -0.315 68.7 177.8 -53.1 125.4 17.2 16.1 63.9 138 138 A A E +c 76 0A 0 -63,-0.2 -41,-0.5 -7,-0.2 2,-0.3 -0.989 13.9 175.9-140.8 131.8 15.9 17.7 60.7 139 139 A V E -c 77 0A 0 -63,-2.2 -61,-2.5 -2,-0.4 2,-0.5 -0.923 19.5-144.8-131.9 156.3 15.6 21.2 59.4 140 140 A L E -cE 78 95A 7 -45,-1.9 -45,-2.9 -2,-0.3 2,-0.5 -0.988 17.1-152.6-121.8 126.4 14.6 22.9 56.2 141 141 A L E -cE 79 94A 0 -63,-3.3 -61,-2.7 -2,-0.5 2,-0.8 -0.874 11.9-166.1-105.3 127.9 16.3 26.0 55.2 142 142 A E E -cE 80 93A 23 -49,-2.8 -49,-2.4 -2,-0.5 -61,-0.2 -0.903 14.5-169.6-108.1 95.5 14.7 28.7 53.0 143 143 A V E - 0 0 0 -63,-2.4 2,-0.3 -2,-0.8 -62,-0.2 0.864 54.2 -39.5 -57.0 -45.0 17.9 30.6 52.1 144 144 A G E - 0 0 0 -64,-0.2 -62,-3.2 -3,-0.1 2,-0.5 -0.960 68.9 -74.1-169.8 178.3 16.3 33.6 50.5 145 145 A Y E > -c 82 0A 14 -2,-0.3 3,-0.8 -64,-0.2 -62,-0.2 -0.806 21.4-170.1 -97.8 123.2 13.4 34.8 48.2 146 146 A L T 3 S+ 0 0 0 -64,-2.9 -126,-2.7 -2,-0.5 -125,-0.3 0.531 86.2 70.8 -81.7 -8.0 13.6 34.2 44.5 147 147 A S T 3 S+ 0 0 10 -65,-0.4 2,-0.5 -128,-0.2 -1,-0.2 0.491 84.2 78.9 -85.7 -6.5 10.6 36.4 44.1 148 148 A N S <> S- 0 0 30 -3,-0.8 4,-3.0 1,-0.1 5,-0.3 -0.917 77.8-141.7-105.2 125.3 12.7 39.5 45.0 149 149 A A H > S+ 0 0 63 -2,-0.5 4,-1.8 1,-0.2 -1,-0.1 0.913 99.2 39.9 -51.5 -53.6 14.8 40.8 42.2 150 150 A K H > S+ 0 0 172 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.925 117.7 48.3 -65.3 -44.8 17.9 41.7 44.2 151 151 A E H > S+ 0 0 12 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.876 108.1 54.3 -65.4 -38.4 17.7 38.6 46.5 152 152 A E H X S+ 0 0 5 -4,-3.0 4,-1.5 2,-0.2 -1,-0.2 0.941 109.4 48.4 -60.1 -46.8 17.3 36.3 43.5 153 153 A A H < S+ 0 0 64 -4,-1.8 3,-0.3 -5,-0.3 -1,-0.2 0.918 112.1 50.3 -58.5 -43.5 20.5 37.7 41.9 154 154 A T H >< S+ 0 0 51 -4,-2.1 3,-1.9 1,-0.2 7,-0.2 0.913 105.8 54.3 -62.1 -45.3 22.2 37.3 45.3 155 155 A L H 3< S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.806 110.7 47.4 -61.8 -28.0 21.2 33.7 45.7 156 156 A F T 3< S+ 0 0 51 -4,-1.5 2,-0.5 -3,-0.3 -1,-0.3 0.226 86.8 111.5 -97.7 15.9 22.6 32.8 42.3 157 157 A D <> - 0 0 70 -3,-1.9 4,-2.4 1,-0.1 5,-0.2 -0.778 66.7-140.1 -89.5 127.5 25.9 34.7 43.1 158 158 A E H > S+ 0 0 100 -2,-0.5 4,-2.4 1,-0.2 5,-0.2 0.879 100.2 49.0 -54.5 -45.4 28.8 32.2 43.4 159 159 A D H > S+ 0 0 114 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.903 110.4 52.1 -64.1 -40.6 30.5 34.0 46.3 160 160 A F H > S+ 0 0 1 -6,-0.2 4,-2.8 1,-0.2 5,-0.3 0.952 110.4 48.4 -58.3 -51.3 27.2 34.2 48.2 161 161 A Q H X S+ 0 0 8 -4,-2.4 4,-3.1 -7,-0.2 5,-0.2 0.905 111.2 49.5 -57.2 -45.4 26.6 30.4 47.7 162 162 A N H X S+ 0 0 72 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.903 112.9 47.0 -62.2 -41.4 30.1 29.5 48.9 163 163 A R H X S+ 0 0 122 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.919 116.4 43.8 -65.7 -45.3 29.8 31.7 52.0 164 164 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.880 109.6 56.4 -68.6 -39.0 26.4 30.3 52.8 165 165 A A H X S+ 0 0 0 -4,-3.1 4,-2.4 -5,-0.3 -1,-0.2 0.883 108.0 49.1 -60.6 -38.2 27.5 26.7 52.1 166 166 A Q H X S+ 0 0 82 -4,-1.7 4,-2.6 -5,-0.2 -1,-0.2 0.892 109.9 51.6 -68.4 -37.9 30.2 27.1 54.6 167 167 A G H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.916 111.2 46.7 -63.7 -43.3 27.7 28.5 57.1 168 168 A I H X S+ 0 0 0 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.916 111.9 51.6 -64.5 -42.2 25.4 25.5 56.6 169 169 A A H X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.2 -2,-0.2 0.918 109.0 50.8 -60.5 -43.7 28.4 23.2 56.9 170 170 A D H X S+ 0 0 56 -4,-2.6 4,-3.6 1,-0.2 5,-0.4 0.909 105.2 56.4 -61.6 -42.1 29.4 24.8 60.2 171 171 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.911 113.4 40.8 -55.7 -42.4 25.9 24.4 61.5 172 172 A I H X S+ 0 0 0 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.928 116.8 47.9 -71.5 -46.8 26.2 20.7 60.9 173 173 A T H X>S+ 0 0 20 -4,-3.0 5,-1.9 2,-0.2 4,-0.5 0.913 114.8 45.8 -61.1 -45.6 29.8 20.4 62.1 174 174 A E H ><5S+ 0 0 54 -4,-3.6 3,-0.7 -5,-0.2 -1,-0.2 0.927 114.2 47.6 -65.5 -45.7 29.1 22.4 65.3 175 175 A Y H 3<5S+ 0 0 73 -4,-2.0 -2,-0.2 -5,-0.4 -1,-0.2 0.909 115.7 43.8 -62.8 -43.1 25.9 20.5 66.1 176 176 A L H 3<5S- 0 0 7 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.500 105.3-133.4 -80.7 -3.7 27.5 17.1 65.6 177 177 A D T <<5 + 0 0 121 -3,-0.7 -3,-0.2 -4,-0.5 -4,-0.1 0.921 62.2 133.7 51.1 53.3 30.6 18.2 67.5 178 178 A V < 0 0 6 -5,-1.9 -132,-0.2 -6,-0.1 -4,-0.1 -0.105 360.0 360.0-121.3 34.3 33.0 16.9 64.9 179 179 A K 0 0 147 -6,-0.3 -9,-0.0 -5,-0.1 -5,-0.0 -0.162 360.0 360.0 -65.9 360.0 35.3 19.9 64.6