==== 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 LIGASE 29-AUG-02 1J6U . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMATE-ALANINE LIGASE MURC; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 430 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19073.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 329 76.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 69 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 42 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 119 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.9 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 1 0 1 0 2 0 2 0 2 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 4 4 2 2 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 1 0 0 1 0 2 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 1 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 0 A H 0 0 167 0, 0.0 2,-0.3 0, 0.0 25,-0.1 0.000 360.0 360.0 360.0 126.0 252.3 -13.4 191.9 2 1 A X - 0 0 84 60,-0.0 25,-2.0 59,-0.0 2,-0.6 -0.768 360.0-131.5-123.7 159.3 252.1 -13.4 195.7 3 2 A K E -a 27 0A 57 -2,-0.3 59,-2.5 23,-0.2 60,-1.6 -0.953 32.1-163.3-106.9 121.9 249.8 -14.4 198.6 4 3 A I E -ab 28 63A 0 23,-3.0 25,-2.0 -2,-0.6 2,-0.5 -0.919 12.9-156.6-117.7 134.0 249.6 -11.6 201.1 5 4 A H E -ab 29 64A 1 58,-3.0 60,-3.4 -2,-0.4 2,-0.7 -0.927 10.4-159.9-107.4 118.2 248.3 -11.8 204.7 6 5 A F E > -ab 30 65A 0 23,-2.1 25,-3.0 -2,-0.5 3,-1.1 -0.888 3.8-157.6-104.3 112.9 247.1 -8.4 206.2 7 6 A V E 3 S+ab 31 66A 0 58,-3.3 60,-1.2 -2,-0.7 63,-0.2 -0.794 90.3 18.4 -92.7 106.6 247.0 -8.2 209.9 8 7 A G T > S+ 0 0 7 23,-3.5 3,-2.0 -2,-1.0 6,-0.3 0.636 76.5 155.2 103.4 25.8 244.6 -5.4 210.6 9 8 A I T < + 0 0 0 22,-1.7 23,-0.2 -3,-1.1 -2,-0.1 0.585 61.9 73.9 -58.8 -10.9 243.0 -5.5 207.1 10 9 A G T 3 S+ 0 0 3 21,-0.5 28,-0.4 -4,-0.1 29,-0.3 0.556 76.2 98.3 -84.8 -7.8 239.9 -4.0 208.6 11 10 A G S <> S- 0 0 29 -3,-2.0 4,-2.6 27,-0.1 5,-0.2 -0.337 83.9-118.0 -75.2 158.4 241.4 -0.6 208.9 12 11 A I H > S+ 0 0 62 2,-0.2 4,-1.4 1,-0.2 126,-0.2 0.964 113.9 44.9 -62.7 -45.7 240.9 2.2 206.4 13 12 A G H > S+ 0 0 27 1,-0.2 4,-1.7 2,-0.2 3,-0.4 0.972 116.8 43.2 -58.7 -58.8 244.6 2.4 205.6 14 13 A X H > S+ 0 0 0 -6,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.855 108.2 56.9 -59.1 -40.9 245.2 -1.3 205.3 15 14 A S H X S+ 0 0 0 -4,-2.6 4,-3.2 1,-0.2 -1,-0.2 0.880 104.8 54.5 -63.7 -31.6 242.1 -2.1 203.4 16 15 A A H X S+ 0 0 3 -4,-1.4 4,-2.6 -3,-0.4 -1,-0.2 0.947 111.0 43.5 -63.0 -48.5 243.2 0.3 200.7 17 16 A V H X S+ 0 0 6 -4,-1.7 4,-2.2 1,-0.2 5,-0.2 0.900 114.9 50.7 -64.5 -39.7 246.5 -1.4 200.3 18 17 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.943 110.3 49.1 -63.6 -45.6 244.8 -4.8 200.4 19 18 A L H X S+ 0 0 0 -4,-3.2 4,-3.1 2,-0.2 -2,-0.2 0.912 109.3 52.8 -60.3 -43.7 242.3 -3.7 197.7 20 19 A H H X S+ 0 0 2 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.957 113.0 43.4 -54.8 -51.5 245.1 -2.3 195.5 21 20 A E H <>S+ 0 0 2 -4,-2.2 5,-2.4 1,-0.2 -2,-0.2 0.883 113.6 52.1 -62.8 -38.7 247.0 -5.7 195.7 22 21 A F H ><5S+ 0 0 67 -4,-2.8 3,-1.5 1,-0.2 -1,-0.2 0.904 108.1 51.2 -62.0 -42.5 243.6 -7.5 195.2 23 22 A S H 3<5S+ 0 0 41 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.731 104.9 58.7 -67.8 -21.8 243.1 -5.3 192.1 24 23 A N T 3<5S- 0 0 65 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.229 122.4-104.7 -92.3 13.4 246.6 -6.4 190.9 25 24 A G T < 5S+ 0 0 50 -3,-1.5 -3,-0.2 1,-0.2 2,-0.2 0.691 70.3 145.2 77.6 16.1 245.6 -10.0 191.0 26 25 A N < - 0 0 18 -5,-2.4 2,-0.9 -25,-0.1 -1,-0.2 -0.561 60.1-105.8 -86.4 156.2 247.4 -11.1 194.1 27 26 A D E -a 3 0A 73 -25,-2.0 -23,-3.0 -2,-0.2 2,-0.4 -0.705 53.2-177.5 -79.7 110.4 246.0 -13.7 196.5 28 27 A V E +a 4 0A 6 -2,-0.9 2,-0.3 -25,-0.2 -23,-0.2 -0.901 18.3 140.1-120.4 139.7 244.9 -11.5 199.4 29 28 A Y E +a 5 0A 6 -25,-2.0 -23,-2.1 -2,-0.4 2,-0.3 -0.959 15.1 163.6-159.1 173.0 243.3 -12.2 202.7 30 29 A G E -ac 6 49A 0 18,-2.2 20,-2.9 -2,-0.3 2,-0.3 -0.979 23.6-116.0-174.5-170.5 243.7 -10.9 206.2 31 30 A S E -ac 7 50A 0 -25,-3.0 -23,-3.5 -2,-0.3 -22,-1.7 -0.954 15.4-165.8-146.6 164.3 242.4 -10.5 209.7 32 31 A N - 0 0 15 18,-2.1 3,-0.0 -2,-0.3 -25,-0.0 -0.991 31.2-121.0-153.7 156.0 241.2 -7.8 212.0 33 32 A I S S+ 0 0 116 -2,-0.3 2,-0.3 19,-0.2 -1,-0.1 0.850 96.8 7.6 -65.7 -39.3 240.5 -7.4 215.7 34 33 A E S S- 0 0 91 18,-0.1 2,-0.2 17,-0.1 5,-0.1 -0.881 90.1 -89.3-138.2 167.6 236.8 -6.5 215.2 35 34 A E + 0 0 86 -2,-0.3 2,-0.3 4,-0.1 3,-0.0 -0.522 49.3 178.1 -79.0 147.1 234.4 -6.4 212.3 36 35 A T > - 0 0 28 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.891 47.0-100.8-139.5 173.4 234.4 -3.1 210.3 37 36 A E H > S+ 0 0 65 -2,-0.3 4,-3.2 1,-0.2 5,-0.1 0.892 126.1 53.6 -68.1 -29.4 232.6 -1.7 207.2 38 37 A R H > S+ 0 0 9 -28,-0.4 4,-4.2 2,-0.2 5,-0.3 0.951 106.8 49.0 -64.7 -47.3 235.8 -2.4 205.4 39 38 A T H > S+ 0 0 0 -29,-0.3 4,-2.0 1,-0.2 -2,-0.2 0.940 114.7 47.1 -58.9 -41.5 235.9 -6.1 206.6 40 39 A A H X S+ 0 0 54 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.973 115.5 45.3 -62.2 -48.3 232.3 -6.3 205.4 41 40 A Y H X S+ 0 0 59 -4,-3.2 4,-1.1 1,-0.2 -2,-0.2 0.936 112.1 49.8 -60.6 -49.6 233.1 -4.6 202.2 42 41 A L H <>S+ 0 0 0 -4,-4.2 5,-1.9 1,-0.2 4,-0.4 0.823 109.2 52.9 -61.8 -30.0 236.2 -6.6 201.5 43 42 A R H ><5S+ 0 0 91 -4,-2.0 3,-1.7 -5,-0.3 -1,-0.2 0.901 102.2 58.0 -71.1 -38.8 234.4 -9.9 202.1 44 43 A K H 3<5S+ 0 0 189 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.774 102.9 55.1 -61.5 -24.2 231.7 -8.9 199.7 45 44 A L T 3<5S- 0 0 52 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.2 0.659 128.1-101.9 -81.0 -14.3 234.5 -8.7 197.1 46 45 A G T < 5S+ 0 0 58 -3,-1.7 -3,-0.2 -4,-0.4 -2,-0.2 0.682 74.3 143.0 100.9 24.7 235.4 -12.2 198.0 47 46 A I < - 0 0 5 -5,-1.9 2,-0.4 -6,-0.1 -1,-0.3 -0.867 53.7-122.4 -99.0 126.2 238.4 -11.5 200.2 48 47 A P - 0 0 61 0, 0.0 -18,-2.2 0, 0.0 2,-0.4 -0.561 34.9-178.8 -70.3 122.2 238.8 -13.9 203.2 49 48 A I E -c 30 0A 7 -2,-0.4 2,-0.5 -20,-0.2 -18,-0.3 -0.993 9.9-157.5-127.9 122.9 238.8 -11.8 206.3 50 49 A F E -c 31 0A 54 -20,-2.9 -18,-2.1 -2,-0.4 4,-0.1 -0.872 10.3-139.4-109.8 126.3 239.1 -13.4 209.7 51 50 A V S S+ 0 0 46 -2,-0.5 -18,-0.2 -20,-0.2 2,-0.1 -0.999 71.4 23.3-130.4 131.7 238.0 -11.8 212.9 52 51 A P S S- 0 0 82 0, 0.0 -19,-0.2 0, 0.0 2,-0.2 0.557 95.2 -93.3 -91.7-163.2 239.4 -11.9 215.5 53 52 A H + 0 0 41 -2,-0.1 2,-0.3 -22,-0.1 -2,-0.1 -0.472 57.3 148.7 -70.5 135.9 243.2 -12.4 215.4 54 53 A S > - 0 0 38 -2,-0.2 3,-2.6 -4,-0.1 -4,-0.0 -0.910 57.5-124.2-163.8 139.5 244.3 -16.0 215.7 55 54 A A T 3 S+ 0 0 31 1,-0.3 3,-0.4 -2,-0.3 -2,-0.0 0.650 109.4 79.2 -63.8 -10.3 247.2 -18.0 214.4 56 55 A D T 3 S+ 0 0 134 1,-0.3 2,-1.8 3,-0.0 -1,-0.3 0.839 77.3 73.6 -61.2 -30.4 244.3 -20.1 213.1 57 56 A N S < S+ 0 0 16 -3,-2.6 2,-0.5 -5,-0.1 -1,-0.3 -0.227 71.8 122.1 -81.3 50.1 244.1 -17.4 210.3 58 57 A W + 0 0 14 -2,-1.8 -28,-0.0 -3,-0.4 -3,-0.0 -0.954 29.4 167.4-118.4 128.7 247.2 -18.6 208.6 59 58 A Y - 0 0 100 -2,-0.5 -1,-0.1 -30,-0.0 -2,-0.0 -0.156 63.8 -93.4-133.6 41.8 247.1 -19.7 204.9 60 59 A D - 0 0 113 1,-0.1 -57,-0.1 2,-0.1 2,-0.1 0.924 57.1-169.6 46.8 64.1 250.8 -19.9 204.2 61 60 A P - 0 0 5 0, 0.0 -57,-0.2 0, 0.0 -1,-0.1 -0.379 28.0-140.1 -76.5 159.1 251.2 -16.4 202.8 62 61 A D S S+ 0 0 89 -59,-2.5 2,-0.4 1,-0.2 -58,-0.2 0.606 90.3 27.8 -90.8 -17.0 254.4 -15.3 201.0 63 62 A L E -b 4 0A 22 -60,-1.6 -58,-3.0 22,-0.1 2,-0.5 -0.999 63.1-159.3-150.1 143.3 254.1 -12.1 202.7 64 63 A V E -bd 5 87A 0 22,-2.0 24,-3.1 -2,-0.4 2,-0.4 -0.989 10.4-168.1-125.1 128.8 252.6 -10.6 205.9 65 64 A I E -bd 6 88A 0 -60,-3.4 -58,-3.3 -2,-0.5 2,-0.3 -0.939 8.6-175.9-117.0 138.2 251.8 -7.0 206.3 66 65 A K E -bd 7 89A 26 22,-3.0 24,-2.4 -2,-0.4 -58,-0.1 -0.954 21.4-125.2-134.2 152.5 250.9 -5.3 209.6 67 66 A T > - 0 0 14 -60,-1.2 3,-2.2 -2,-0.3 -58,-0.0 -0.536 39.4-101.6 -88.5 160.2 249.8 -2.0 211.0 68 67 A P T 3 S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 21,-0.0 0.764 121.1 61.3 -53.4 -22.6 251.7 -0.1 213.7 69 68 A A T 3 S+ 0 0 83 2,-0.1 2,-0.4 -61,-0.0 -61,-0.1 0.711 75.3 103.8 -78.8 -20.1 249.1 -1.3 216.1 70 69 A V < - 0 0 16 -3,-2.2 2,-0.1 -63,-0.2 -4,-0.0 -0.477 67.3-144.1 -65.3 117.3 249.8 -5.0 215.6 71 70 A R > - 0 0 158 -2,-0.4 3,-2.1 1,-0.1 6,-0.2 -0.474 19.0-112.9 -86.2 158.2 251.7 -6.1 218.7 72 71 A D T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.1 0.617 115.7 59.2 -61.9 -17.1 254.5 -8.7 218.7 73 72 A D T 3 S+ 0 0 96 4,-0.1 -1,-0.3 5,-0.0 -2,-0.0 0.300 72.4 126.1 -94.3 9.9 252.4 -11.1 220.7 74 73 A N X> - 0 0 12 -3,-2.1 4,-2.6 1,-0.2 3,-0.6 -0.509 66.3-133.9 -64.7 124.9 249.8 -11.1 218.0 75 74 A P H 3> S+ 0 0 56 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.850 103.7 54.1 -51.2 -32.9 249.5 -14.8 217.4 76 75 A E H 3> S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.876 109.3 46.5 -70.5 -36.4 249.6 -14.2 213.6 77 76 A I H <> S+ 0 0 0 -3,-0.6 4,-2.8 -6,-0.2 -1,-0.2 0.898 111.5 52.2 -73.3 -35.4 252.8 -12.3 213.9 78 77 A V H X S+ 0 0 64 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.956 112.0 45.3 -64.4 -46.8 254.2 -15.0 216.1 79 78 A R H X S+ 0 0 92 -4,-2.7 4,-3.7 1,-0.2 5,-0.3 0.973 113.0 51.4 -58.4 -52.9 253.3 -17.8 213.6 80 79 A A H <>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 4,-0.3 0.894 111.8 46.7 -52.0 -44.5 254.7 -15.6 210.7 81 80 A R H ><5S+ 0 0 104 -4,-2.8 3,-1.0 1,-0.2 -1,-0.2 0.933 114.8 45.0 -68.9 -38.7 257.9 -15.1 212.5 82 81 A X H 3<5S+ 0 0 142 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.896 112.2 51.8 -70.8 -33.6 258.3 -18.7 213.5 83 82 A E T 3<5S- 0 0 93 -4,-3.7 -1,-0.3 -5,-0.3 -2,-0.2 0.492 112.8-125.8 -77.7 -0.5 257.4 -19.7 209.9 84 83 A R T < 5 + 0 0 198 -3,-1.0 -3,-0.2 -4,-0.3 -4,-0.1 0.733 53.0 158.5 63.4 23.7 260.0 -17.3 208.8 85 84 A V < - 0 0 20 -5,-2.3 -1,-0.2 -6,-0.2 -22,-0.1 -0.643 49.2-106.9 -80.0 128.3 257.6 -15.4 206.6 86 85 A P - 0 0 77 0, 0.0 -22,-2.0 0, 0.0 2,-0.4 -0.286 36.4-155.7 -56.1 136.5 258.8 -11.8 205.8 87 86 A I E -d 64 0A 34 -24,-0.2 2,-0.3 -22,-0.0 -22,-0.2 -0.969 10.7-171.6-121.5 132.3 256.7 -9.3 207.6 88 87 A E E -d 65 0A 43 -24,-3.1 -22,-3.0 -2,-0.4 2,-0.3 -0.908 21.7-119.1-127.7 154.3 256.3 -5.7 206.6 89 88 A N E > -d 66 0A 74 -2,-0.3 4,-3.0 -24,-0.2 5,-0.3 -0.718 28.4-118.6 -90.5 138.3 254.8 -2.6 208.0 90 89 A R H > S+ 0 0 60 -24,-2.4 4,-2.8 -2,-0.3 5,-0.2 0.873 109.0 40.6 -36.7 -64.1 251.9 -0.8 206.2 91 90 A L H > S+ 0 0 15 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.925 116.7 48.7 -58.6 -50.7 253.5 2.5 205.5 92 91 A H H > S+ 0 0 68 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.885 113.6 46.9 -56.8 -43.0 256.8 1.1 204.5 93 92 A Y H X S+ 0 0 8 -4,-3.0 4,-2.8 2,-0.2 -1,-0.2 0.884 110.1 54.2 -67.5 -38.7 255.1 -1.5 202.2 94 93 A F H X S+ 0 0 14 -4,-2.8 4,-2.7 -5,-0.3 -2,-0.2 0.943 107.1 50.5 -60.1 -47.7 253.0 1.3 200.8 95 94 A R H X S+ 0 0 41 -4,-2.9 4,-2.7 1,-0.3 -1,-0.2 0.933 111.7 47.4 -57.9 -42.8 256.1 3.3 199.9 96 95 A D H X S+ 0 0 39 -4,-2.0 4,-2.2 1,-0.2 -1,-0.3 0.904 108.8 56.4 -64.0 -36.2 257.5 0.3 198.2 97 96 A T H X S+ 0 0 1 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.896 108.1 46.4 -63.6 -37.5 254.2 -0.1 196.5 98 97 A L H X S+ 0 0 3 -4,-2.7 4,-2.0 2,-0.2 5,-0.4 0.934 106.5 58.6 -69.8 -42.6 254.5 3.4 195.1 99 98 A K H < S+ 0 0 113 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.912 108.8 46.2 -52.3 -41.1 258.1 2.7 194.1 100 99 A R H < S+ 0 0 136 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.924 106.2 59.1 -67.2 -40.9 256.7 -0.1 192.0 101 100 A E H < S- 0 0 39 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.853 81.4-165.9 -54.1 -37.6 253.9 2.1 190.6 102 101 A K < + 0 0 175 -4,-2.0 2,-0.2 1,-0.2 -3,-0.1 0.955 39.7 137.4 45.8 59.4 256.6 4.5 189.2 103 102 A K - 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o 0 412C 24 93,-1.9 95,-3.1 -2,-0.4 -17,-0.2 -0.967 31.7-146.6-148.2 132.2 230.9 13.4 212.0 319 318 A Y + 0 0 90 -19,-2.7 95,-0.2 -2,-0.4 -18,-0.1 0.496 50.3 141.1 -65.1 -13.6 234.2 12.1 213.3 320 319 A A + 0 0 2 -20,-0.2 94,-0.1 93,-0.2 -2,-0.1 -0.001 10.5 153.6 -42.2 136.5 234.8 15.0 215.6 321 320 A H + 0 0 65 92,-0.2 28,-0.4 93,-0.1 -1,-0.1 0.351 50.8 81.0-141.4 -6.7 236.3 14.0 219.0 322 321 A T S > S- 0 0 45 1,-0.1 4,-2.2 26,-0.1 5,-0.2 -0.728 82.8-119.9-105.5 151.3 238.1 17.2 220.0 323 322 A P H > S+ 0 0 28 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.904 115.8 46.4 -57.8 -38.8 236.5 20.2 221.6 324 323 A D H > S+ 0 0 95 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.897 108.7 53.1 -71.7 -38.6 237.6 22.4 218.7 325 324 A E H > S+ 0 0 51 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.881 112.9 47.1 -63.3 -33.0 236.4 20.0 216.1 326 325 A I H X S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.904 108.8 51.7 -75.3 -41.3 233.1 20.1 217.9 327 326 A R H X S+ 0 0 128 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.915 114.7 45.7 -59.3 -39.6 233.0 23.8 218.1 328 327 A N H X S+ 0 0 37 -4,-2.6 4,-2.9 2,-0.2 5,-0.2 0.935 110.6 51.7 -66.7 -50.2 233.6 23.8 214.3 329 328 A L H X S+ 0 0 7 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.936 112.6 45.5 -53.1 -48.1 231.1 21.2 213.6 330 329 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.910 109.8 54.6 -67.1 -38.7 228.4 23.1 215.4 331 330 A Q H X S+ 0 0 82 -4,-2.1 4,-1.6 -5,-0.3 -1,-0.2 0.934 112.6 43.4 -62.8 -40.1 229.4 26.3 213.8 332 331 A T H X S+ 0 0 16 -4,-2.9 4,-2.5 2,-0.2 5,-0.3 0.881 108.8 57.7 -74.5 -26.7 228.9 24.8 210.5 333 332 A A H X S+ 0 0 0 -4,-2.6 4,-3.5 1,-0.2 -2,-0.2 0.946 109.2 46.9 -63.0 -44.0 225.7 23.0 211.5 334 333 A K H < S+ 0 0 56 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.830 110.2 52.3 -66.1 -32.2 224.3 26.5 212.4 335 334 A E H < S+ 0 0 69 -4,-1.6 3,-0.4 -5,-0.2 -1,-0.2 0.912 118.9 35.9 -69.2 -42.1 225.5 27.9 209.0 336 335 A V H < S+ 0 0 14 -4,-2.5 2,-0.6 1,-0.3 -2,-0.2 0.895 127.0 37.0 -76.5 -42.1 223.8 25.2 207.1 337 336 A F < + 0 0 3 -4,-3.5 -1,-0.3 -5,-0.3 -2,-0.1 -0.757 67.3 171.9-115.8 83.1 220.8 24.8 209.3 338 337 A E S S+ 0 0 150 -2,-0.6 -1,-0.2 -3,-0.4 -2,-0.1 0.843 79.1 17.2 -58.5 -41.9 219.9 28.3 210.4 339 338 A N S S+ 0 0 132 2,-0.1 -1,-0.2 68,-0.0 3,-0.1 0.681 95.6 104.9-111.2 -19.5 216.6 27.5 212.1 340 339 A E S S- 0 0 17 1,-0.1 2,-0.4 -6,-0.1 67,-0.2 -0.060 77.7 -98.8 -61.6 162.3 216.4 23.7 212.7 341 340 A K E -p 407 0C 64 65,-2.7 67,-3.4 64,-0.2 2,-0.6 -0.703 36.2-145.4 -81.6 130.3 216.9 22.1 216.1 342 341 A I E -p 408 0C 0 -2,-0.4 20,-2.8 65,-0.2 21,-1.5 -0.908 17.2-175.3-105.2 118.7 220.4 20.8 216.5 343 342 A V E -pq 409 363C 8 65,-2.9 67,-3.2 -2,-0.6 2,-0.5 -0.959 6.7-161.1-117.2 117.8 220.8 17.6 218.5 344 343 A V E -pq 410 364C 2 19,-2.5 21,-3.0 -2,-0.5 2,-0.6 -0.872 9.7-172.0-103.4 126.3 224.2 16.2 219.3 345 344 A I E -pq 411 365C 0 65,-2.5 67,-2.1 -2,-0.5 2,-0.5 -0.965 24.0-169.6-112.0 104.0 224.7 12.6 220.3 346 345 A F E -pq 412 366C 0 19,-2.6 21,-2.2 -2,-0.6 67,-0.2 -0.888 23.6-168.4-111.6 123.9 228.4 12.6 221.2 347 346 A Q - 0 0 4 65,-2.3 68,-0.4 -2,-0.5 67,-0.3 -0.894 26.9-139.7-105.0 103.1 230.6 9.6 222.0 348 347 A P - 0 0 6 0, 0.0 22,-2.5 0, 0.0 2,-0.3 -0.131 23.3-115.9 -58.5 160.0 233.8 11.0 223.5 349 348 A H B s 370 0D 47 -28,-0.4 22,-0.1 20,-0.2 20,-0.1 -0.785 360.0 360.0-113.7 149.7 237.0 9.3 222.4 350 349 A R 0 0 207 20,-1.1 -1,-0.2 -2,-0.3 21,-0.1 0.958 360.0 360.0 -50.1 360.0 239.8 7.3 224.0 351 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 352 358 A G > 0 0 65 0, 0.0 4,-0.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -68.4 235.6 20.6 230.4 353 359 A N H > + 0 0 125 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.763 360.0 68.9 -75.6 -22.2 236.2 22.3 227.1 354 360 A F H > S+ 0 0 45 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.912 95.1 51.6 -60.3 -44.5 233.7 19.8 225.6 355 361 A A H > S+ 0 0 1 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.884 110.5 48.5 -61.6 -40.0 230.8 21.4 227.5 356 362 A K H < S+ 0 0 123 -4,-0.9 4,-0.3 1,-0.2 -1,-0.2 0.836 111.5 51.5 -70.6 -29.5 231.7 24.8 226.2 357 363 A A H >< S+ 0 0 8 -4,-1.8 3,-0.5 1,-0.2 -2,-0.2 0.835 110.9 46.6 -74.5 -33.6 232.0 23.4 222.7 358 364 A L H >< S+ 0 0 1 -4,-2.1 3,-2.5 1,-0.2 -1,-0.2 0.566 82.5 96.8 -86.0 -8.2 228.6 21.7 222.8 359 365 A Q T 3< S+ 0 0 90 -4,-0.8 -1,-0.2 1,-0.3 -2,-0.1 0.837 75.8 64.2 -50.1 -36.1 226.8 24.8 224.2 360 366 A L T < S+ 0 0 75 -3,-0.5 -1,-0.3 -4,-0.3 -18,-0.1 0.684 86.2 88.8 -64.1 -19.2 225.8 25.6 220.6 361 367 A A S < S- 0 0 4 -3,-2.5 -18,-0.2 1,-0.1 3,-0.1 -0.449 73.5-140.0 -77.9 155.9 223.6 22.5 220.3 362 368 A D S S+ 0 0 59 -20,-2.8 2,-0.4 1,-0.3 25,-0.2 0.828 88.5 16.4 -83.1 -33.6 220.0 22.6 221.4 363 369 A E E -q 343 0C 47 -21,-1.5 -19,-2.5 23,-0.1 2,-0.4 -0.996 69.8-161.7-137.9 139.4 220.1 19.1 223.0 364 370 A V E -qr 344 388C 6 23,-1.7 25,-2.6 -2,-0.4 2,-0.5 -0.987 9.0-177.1-127.6 128.8 223.1 17.0 224.0 365 371 A V E -qr 345 389C 9 -21,-3.0 -19,-2.6 -2,-0.4 2,-0.3 -0.984 15.0-167.1-116.2 116.3 223.2 13.3 224.7 366 372 A V E -qr 346 390C 0 23,-3.3 25,-2.5 -2,-0.5 2,-0.2 -0.840 1.3-162.8-103.7 144.8 226.7 12.2 225.8 367 373 A T - 0 0 2 -21,-2.2 25,-0.2 -2,-0.3 3,-0.1 -0.629 36.0 -76.4-114.0 178.8 227.7 8.5 225.9 368 374 A E - 0 0 46 23,-0.5 -1,-0.2 24,-0.5 3,-0.0 -0.341 65.1 -83.4 -70.8 156.1 230.5 6.8 227.7 369 375 A V - 0 0 45 -22,-0.1 2,-0.7 1,-0.1 -20,-0.2 -0.258 43.1-107.9 -62.7 148.9 234.0 7.1 226.0 370 376 A Y B s 349 0D 37 -22,-2.5 -20,-1.1 1,-0.3 -1,-0.1 -0.723 360.0 360.0 -80.1 116.8 234.8 4.8 223.2 371 377 A D 0 0 148 -2,-0.7 -1,-0.3 -22,-0.1 -2,-0.1 0.896 360.0 360.0 70.2 360.0 237.5 2.4 224.7 372 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 373 387 A S >> 0 0 73 0, 0.0 3,-2.1 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 -39.7 234.3 9.7 232.2 374 388 A G H >> + 0 0 0 1,-0.3 4,-2.0 2,-0.2 3,-0.8 0.854 360.0 62.8 -49.9 -34.6 231.6 10.6 229.6 375 389 A K H 3> S+ 0 0 115 1,-0.3 4,-3.5 2,-0.2 -1,-0.3 0.823 92.1 63.7 -63.2 -28.7 229.5 11.5 232.6 376 390 A X H <> S+ 0 0 123 -3,-2.1 4,-2.4 2,-0.2 -1,-0.3 0.887 103.8 47.1 -62.2 -36.2 232.1 14.2 233.5 377 391 A I H S+ 0 0 6 -4,-2.9 5,-1.2 1,-0.2 3,-0.2 0.953 109.5 51.8 -58.1 -48.8 227.2 20.6 230.4 382 396 A K H ><5S+ 0 0 102 -4,-3.0 3,-0.7 1,-0.2 -1,-0.2 0.855 108.3 52.6 -56.7 -35.7 224.8 20.5 233.4 383 397 A S H 3<5S+ 0 0 97 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.870 101.6 56.1 -69.3 -39.1 227.0 23.0 235.1 384 398 A L T 3<5S- 0 0 57 -4,-2.1 -1,-0.3 -3,-0.2 -2,-0.2 0.443 120.9-119.0 -72.3 4.2 226.9 25.5 232.1 385 399 A G T < 5 + 0 0 56 -3,-0.7 2,-0.3 -5,-0.2 -3,-0.2 0.916 66.7 123.6 62.9 50.9 223.3 25.0 232.8 386 400 A K < - 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