==== 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 TRANSFERASE 25-MAR-10 3MBH . COMPND 2 MOLECULE: PUTATIVE PHOSPHOMETHYLPYRIMIDINE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 1732 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57066.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1201 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 168 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 166 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.3 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 . 10 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 . 111 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 221 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 487 28.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 1.7 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 6 0 0 1 5 0 12 6 7 5 5 1 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 12 6 18 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 10 8 0 0 2 10 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 . 6 6 0 0 0 0 0 6 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 X 0 0 70 0, 0.0 1553,-0.2 0, 0.0 1552,-0.2 0.000 360.0 360.0 360.0 145.5 92.7 87.4 26.9 2 2 A Y + 0 0 28 1523,-0.2 2,-0.3 1550,-0.1 1551,-0.1 0.171 360.0 167.5 -25.8 118.6 89.0 87.6 25.8 3 3 A A + 0 0 86 1549,-0.2 2,-0.2 1679,-0.1 -1,-0.1 -0.937 2.3 164.7-132.3 125.4 88.0 90.9 24.1 4 4 A N - 0 0 56 -2,-0.3 3,-0.1 1677,-0.1 -2,-0.0 -0.594 20.4-169.7-141.7 75.0 84.6 90.9 22.4 5 5 A K - 0 0 138 -2,-0.2 2,-0.5 1,-0.1 -2,-0.0 -0.035 34.5 -90.1 -68.2 162.3 83.5 94.5 21.7 6 6 A V - 0 0 21 1678,-0.1 -1,-0.1 29,-0.1 29,-0.1 -0.644 53.2-126.7 -65.2 118.6 80.2 96.0 20.6 7 7 A K - 0 0 46 -2,-0.5 29,-2.7 27,-0.3 2,-0.4 -0.333 18.4-134.4 -73.9 152.0 80.6 96.1 16.7 8 8 A K E -a 36 0A 25 27,-0.2 70,-2.3 68,-0.2 71,-1.6 -0.906 13.4-164.0-114.0 135.5 80.1 99.3 14.8 9 9 A I E -ab 37 79A 0 27,-2.9 29,-3.0 -2,-0.4 2,-0.6 -0.970 15.2-142.3-117.0 121.2 78.1 99.8 11.6 10 10 A A E -ab 38 80A 0 69,-2.5 71,-2.8 -2,-0.5 2,-0.7 -0.764 20.7-155.2 -80.9 123.1 78.5 102.9 9.4 11 11 A A E -ab 39 81A 0 27,-1.9 29,-3.0 -2,-0.6 2,-1.1 -0.888 10.4-168.9-109.2 105.6 74.9 103.6 8.1 12 12 A V E + b 0 82A 0 69,-2.4 71,-2.8 -2,-0.7 2,-0.3 -0.761 45.5 112.0 -98.5 84.2 74.9 105.6 4.9 13 13 A H - 0 0 0 -2,-1.1 29,-1.1 27,-0.4 30,-0.3 -0.922 66.6 -91.9-147.7 163.2 71.2 106.6 4.7 14 14 A D - 0 0 6 -2,-0.3 9,-2.5 27,-0.3 2,-0.6 -0.313 29.4-124.2 -76.0 162.9 69.1 109.7 4.9 15 15 A L E -i 44 0B 3 28,-2.4 30,-2.7 7,-0.2 2,-0.4 -0.971 31.0-177.1-111.1 112.3 67.4 111.1 8.1 16 16 A S E -i 45 0B 0 -2,-0.6 30,-0.2 5,-0.3 5,-0.2 -0.957 21.1-150.3-112.3 130.2 63.7 111.5 7.6 17 17 A G E S+ 0 0 3 28,-2.5 2,-0.3 -2,-0.4 30,-0.3 0.906 80.1 25.4 -61.7 -55.2 61.5 113.0 10.3 18 18 A X E S+i 47 0B 3 28,-1.3 30,-1.0 598,-0.1 3,-0.1 -0.820 100.8 46.5-117.3 158.7 58.2 111.2 9.6 19 19 A G S S- 0 0 0 -2,-0.3 2,-0.8 28,-0.2 248,-0.2 -0.012 88.5 -94.1 89.3 159.5 57.7 107.8 8.1 20 20 A R S S+ 0 0 8 246,-0.4 2,-0.3 200,-0.3 249,-0.2 -0.743 77.5 117.7-112.8 86.1 59.7 104.8 9.0 21 21 A V > - 0 0 13 -2,-0.8 3,-1.0 -5,-0.2 4,-0.4 -0.855 61.9 -10.0-134.2 165.6 62.5 104.8 6.5 22 22 A S T >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.2 3,-2.2 0.076 123.6 4.9 52.8-135.9 66.2 105.0 6.4 23 23 A L H 3> S+ 0 0 0 -9,-2.5 4,-2.5 1,-0.3 -1,-0.2 0.839 125.6 60.9 -58.4 -32.8 68.1 106.0 9.6 24 24 A T H <4 S+ 0 0 11 -3,-1.0 -1,-0.3 -10,-0.3 -2,-0.2 0.582 116.7 34.4 -74.9 -3.9 65.0 106.1 11.8 25 25 A V H <> S+ 0 0 1 -3,-2.2 4,-1.9 -4,-0.4 5,-0.3 0.723 117.8 50.6-106.1 -46.3 64.6 102.4 11.0 26 26 A V H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 5,-0.4 0.888 108.4 52.3 -62.6 -42.1 68.3 101.3 10.8 27 27 A I H X S+ 0 0 1 -4,-2.5 4,-2.6 -5,-0.2 5,-0.3 0.981 113.0 40.6 -64.7 -54.9 69.3 102.8 14.2 28 28 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.900 118.4 47.0 -61.9 -40.4 66.6 101.2 16.4 29 29 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.981 117.3 39.6 -66.3 -54.9 66.8 97.8 14.7 30 30 A L H <>S+ 0 0 0 -4,-2.0 5,-2.5 -5,-0.3 4,-0.3 0.892 115.4 52.2 -67.8 -38.3 70.6 97.4 14.6 31 31 A S H ><5S+ 0 0 2 -4,-2.6 3,-1.6 -5,-0.4 -1,-0.2 0.929 110.0 50.1 -58.5 -45.9 71.0 98.9 18.2 32 32 A S H 3<5S+ 0 0 8 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.887 107.3 55.1 -58.1 -35.9 68.4 96.4 19.4 33 33 A X T 3<5S- 0 0 12 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.483 129.2 -97.7 -82.2 -0.3 70.3 93.7 17.7 34 34 A G T < 5S+ 0 0 28 -3,-1.6 2,-0.3 1,-0.3 -27,-0.3 0.549 83.2 119.1 104.7 11.7 73.4 94.7 19.6 35 35 A F < - 0 0 13 -5,-2.5 2,-0.5 -6,-0.1 -1,-0.3 -0.826 60.6-126.4-114.6 142.5 75.3 97.0 17.2 36 36 A Q E -a 8 0A 8 -29,-2.7 -27,-2.9 -2,-0.3 2,-0.5 -0.808 25.6-149.0 -82.6 128.8 76.3 100.6 17.4 37 37 A V E -a 9 0A 7 -2,-0.5 -27,-0.2 -29,-0.2 -29,-0.0 -0.896 8.9-165.7-103.9 125.4 75.1 102.5 14.3 38 38 A C E -a 10 0A 0 -29,-3.0 -27,-1.9 -2,-0.5 2,-0.2 -0.920 19.7-138.5-113.8 101.9 77.2 105.4 13.2 39 39 A P E -a 11 0A 1 0, 0.0 -27,-0.2 0, 0.0 -29,-0.1 -0.420 23.5-175.4 -72.8 132.4 75.2 107.5 10.8 40 40 A L - 0 0 0 -29,-3.0 -27,-0.4 -2,-0.2 2,-0.1 -0.902 32.8-146.6-112.4 89.3 76.8 109.1 7.6 41 41 A P - 0 0 3 0, 0.0 -27,-0.3 0, 0.0 3,-0.1 -0.391 21.1-169.7 -75.0 133.2 73.6 111.0 6.6 42 42 A T - 0 0 0 -29,-1.1 17,-1.9 1,-0.3 18,-0.3 0.654 68.9 -14.1 -91.4 -21.2 72.9 111.4 2.9 43 43 A A E - J 0 58B 0 -30,-0.3 -28,-2.4 15,-0.3 2,-0.4 -0.947 59.0-122.2-172.6 158.5 70.1 113.9 3.2 44 44 A V E +iJ 15 57B 2 13,-2.3 13,-2.0 -2,-0.3 2,-0.3 -0.989 33.8 172.5-117.5 125.7 67.7 115.5 5.6 45 45 A L E -iJ 16 56B 5 -30,-2.7 -28,-2.5 -2,-0.4 11,-0.2 -0.980 40.3-135.6-130.9 151.4 64.0 115.3 4.9 46 46 A S E S- 0 0 0 9,-0.6 -28,-1.3 -2,-0.3 2,-0.3 0.784 92.3 -21.5 -64.9 -30.8 60.8 116.1 6.8 47 47 A N E S-i 18 0B 0 8,-0.4 -1,-0.2 -30,-0.3 -28,-0.2 -0.959 90.0 -62.9-171.6 167.7 59.4 112.8 5.8 48 48 A H > - 0 0 9 -30,-1.0 3,-1.1 -2,-0.3 5,-0.1 -0.084 48.7-110.4 -68.3 165.7 59.9 110.1 3.1 49 49 A T T 3 S+ 0 0 10 1,-0.2 73,-0.3 73,-0.1 -1,-0.1 0.348 105.8 76.3 -83.5 6.8 59.3 110.8 -0.6 50 50 A Q T 3 S+ 0 0 66 216,-0.1 -1,-0.2 71,-0.1 -2,-0.1 0.445 78.3 87.8 -94.3 -3.0 56.1 108.7 -1.0 51 51 A Y S < S- 0 0 8 -3,-1.1 -4,-0.1 2,-0.1 600,-0.0 -0.561 101.6-103.4 -75.3 161.8 54.2 111.4 0.8 52 52 A P S S+ 0 0 120 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.870 98.5 7.3 -60.5 -29.4 52.8 114.1 -1.6 53 53 A G + 0 0 31 -5,-0.1 2,-0.3 594,-0.1 -2,-0.1 -0.917 64.3 176.9-146.3 167.0 55.6 116.6 -0.5 54 54 A F - 0 0 35 -2,-0.3 2,-0.2 -5,-0.1 590,-0.1 -0.946 31.6-112.5-165.7 151.8 58.7 116.8 1.5 55 55 A S - 0 0 9 -2,-0.3 -9,-0.6 589,-0.1 -8,-0.4 -0.596 37.6-164.1 -79.2 152.3 61.5 119.1 2.6 56 56 A F E +J 45 0B 75 -2,-0.2 2,-0.4 -11,-0.2 -11,-0.2 -0.962 20.0 178.1-148.4 124.4 64.9 118.0 1.2 57 57 A L E -J 44 0B 50 -13,-2.0 -13,-2.3 -2,-0.3 2,-0.4 -0.965 23.9-142.2-126.5 119.6 68.5 119.0 2.1 58 58 A D E -J 43 0B 52 -2,-0.4 3,-0.3 -15,-0.2 -15,-0.3 -0.602 12.0-169.7 -79.6 123.5 71.2 117.2 0.1 59 59 A L >> + 0 0 4 -17,-1.9 4,-1.5 -2,-0.4 3,-1.5 0.209 47.7 119.7-102.7 18.2 74.2 116.4 2.4 60 60 A T T 34 S+ 0 0 2 -18,-0.3 3,-0.5 1,-0.3 -1,-0.2 0.875 76.5 48.5 -48.0 -49.0 76.6 115.4 -0.4 61 61 A D T 34 S+ 0 0 115 -3,-0.3 4,-0.4 1,-0.2 -1,-0.3 0.662 108.4 52.8 -75.9 -12.9 79.1 118.1 0.4 62 62 A E T <> S+ 0 0 13 -3,-1.5 4,-2.2 2,-0.1 3,-0.3 0.756 93.6 74.3 -84.4 -25.2 79.1 117.4 4.2 63 63 A X H X S+ 0 0 1 -4,-1.5 4,-3.0 -3,-0.5 5,-0.2 0.906 93.7 48.9 -60.7 -46.4 79.9 113.7 3.8 64 64 A P H > S+ 0 0 58 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.873 110.5 53.6 -60.0 -32.4 83.6 114.1 2.8 65 65 A K H > S+ 0 0 118 -4,-0.4 4,-1.5 -3,-0.3 -2,-0.2 0.921 111.3 45.0 -68.3 -39.5 84.0 116.4 5.8 66 66 A I H X S+ 0 0 2 -4,-2.2 4,-2.4 2,-0.2 3,-0.4 0.949 111.7 51.6 -66.4 -50.9 82.5 113.7 8.1 67 67 A I H X S+ 0 0 15 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.916 106.6 56.1 -51.2 -41.4 84.7 110.9 6.5 68 68 A A H X S+ 0 0 45 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.891 108.4 45.8 -63.8 -38.9 87.7 113.1 7.0 69 69 A E H X S+ 0 0 26 -4,-1.5 4,-2.5 -3,-0.4 -1,-0.2 0.887 108.9 56.0 -69.3 -39.4 87.1 113.4 10.8 70 70 A W H <>S+ 0 0 0 -4,-2.4 5,-2.0 1,-0.2 4,-0.5 0.898 106.9 50.4 -61.4 -36.8 86.4 109.6 11.0 71 71 A K H ><5S+ 0 0 98 -4,-2.4 3,-1.1 1,-0.2 -1,-0.2 0.920 109.7 50.1 -65.3 -42.8 89.8 109.0 9.5 72 72 A K H 3<5S+ 0 0 150 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.854 109.3 51.6 -63.7 -36.4 91.4 111.3 12.1 73 73 A L T 3<5S- 0 0 47 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.565 106.7-131.6 -72.2 -9.2 89.6 109.5 14.9 74 74 A E T < 5 + 0 0 169 -3,-1.1 -3,-0.2 -4,-0.5 2,-0.1 0.816 41.0 178.0 56.4 36.4 90.9 106.2 13.5 75 75 A V < - 0 0 11 -5,-2.0 2,-0.4 1,-0.0 -1,-0.2 -0.440 14.4-155.5 -72.0 139.6 87.4 104.8 13.7 76 76 A Q - 0 0 101 -2,-0.1 2,-0.4 27,-0.0 -68,-0.2 -0.967 1.6-151.6-118.0 133.4 87.0 101.2 12.4 77 77 A F - 0 0 0 24,-0.5 -68,-0.2 -2,-0.4 3,-0.1 -0.866 14.6-161.5-106.6 138.8 83.7 99.8 11.1 78 78 A D S S+ 0 0 46 -70,-2.3 29,-1.1 -2,-0.4 2,-0.3 0.705 84.8 10.4 -83.1 -22.1 82.7 96.1 11.2 79 79 A A E -bc 9 107A 0 -71,-1.6 -69,-2.5 27,-0.2 2,-0.4 -0.989 58.6-151.8-153.4 157.0 80.2 96.8 8.6 80 80 A I E -bc 10 108A 0 27,-2.0 29,-3.2 -2,-0.3 2,-0.5 -0.998 17.6-174.2-131.2 127.1 79.0 99.5 6.1 81 81 A Y E -bc 11 109A 0 -71,-2.8 -69,-2.4 -2,-0.4 2,-0.3 -0.969 4.8-170.1-132.0 118.1 75.4 99.6 5.2 82 82 A T E +bc 12 110A 0 27,-2.9 29,-2.8 -2,-0.5 -69,-0.2 -0.753 17.4 142.7-112.5 152.7 74.1 101.9 2.5 83 83 A G + 0 0 0 -71,-2.8 2,-0.2 -2,-0.3 -70,-0.1 -0.243 55.5 23.0-146.2-125.4 70.6 102.9 1.3 84 84 A Y - 0 0 19 -2,-0.1 2,-0.3 -70,-0.1 -1,-0.3 -0.398 66.3-159.6 -59.0 123.7 68.9 106.0 0.1 85 85 A L - 0 0 1 28,-0.4 -42,-0.1 -2,-0.2 -71,-0.0 -0.764 16.3-136.5-108.4 150.4 71.5 108.5 -1.3 86 86 A G S S- 0 0 9 -2,-0.3 -26,-0.1 -44,-0.2 -1,-0.1 0.571 77.3 -1.2 -90.2 -11.6 71.0 112.2 -1.7 87 87 A S S > S- 0 0 7 -28,-0.1 3,-1.4 -27,-0.1 4,-0.4 -0.967 72.5-102.9-162.3 165.2 72.5 112.8 -5.2 88 88 A P T > S+ 0 0 46 0, 0.0 3,-0.9 0, 0.0 4,-0.5 0.766 115.2 68.5 -64.2 -22.9 74.3 111.0 -8.0 89 89 A R T 3> S+ 0 0 128 1,-0.2 4,-1.1 2,-0.1 3,-0.2 0.694 87.1 69.7 -65.3 -21.6 77.6 112.5 -6.8 90 90 A Q H <> S+ 0 0 0 -3,-1.4 4,-2.9 1,-0.2 5,-0.3 0.799 80.6 73.2 -71.2 -24.2 77.3 110.3 -3.6 91 91 A I H <> S+ 0 0 0 -3,-0.9 4,-2.8 -4,-0.4 -1,-0.2 0.949 102.4 39.9 -59.4 -44.7 77.9 107.1 -5.4 92 92 A Q H > S+ 0 0 83 -4,-0.5 4,-2.2 -3,-0.2 -1,-0.2 0.858 114.6 52.6 -74.6 -34.9 81.6 107.7 -5.9 93 93 A I H X S+ 0 0 38 -4,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.927 114.0 44.4 -59.6 -44.3 82.1 109.3 -2.4 94 94 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.902 109.6 54.6 -72.2 -40.3 80.5 106.2 -0.9 95 95 A S H X S+ 0 0 6 -4,-2.8 4,-2.4 -5,-0.3 -1,-0.2 0.916 110.9 46.8 -56.9 -44.1 82.5 103.9 -3.1 96 96 A D H X S+ 0 0 72 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.847 109.1 55.1 -64.8 -35.6 85.7 105.5 -1.9 97 97 A F H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.947 109.6 45.8 -62.3 -47.9 84.5 105.3 1.7 98 98 A I H X S+ 0 0 4 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.909 112.2 52.2 -60.9 -44.0 84.0 101.6 1.3 99 99 A K H < S+ 0 0 136 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.926 116.0 39.7 -58.5 -45.4 87.4 101.3 -0.3 100 100 A D H < S+ 0 0 76 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.700 123.4 37.0 -79.5 -23.2 89.1 103.1 2.6 101 101 A F H < S+ 0 0 10 -4,-1.9 -24,-0.5 -5,-0.2 -1,-0.2 0.442 85.6 110.1-111.6 -2.6 87.2 101.7 5.5 102 102 A R < - 0 0 96 -4,-1.5 -24,-0.1 -5,-0.2 -23,-0.1 -0.395 47.5-163.5 -74.7 153.9 86.7 98.1 4.5 103 103 A Q > - 0 0 66 -25,-0.1 3,-1.1 -26,-0.1 -2,-0.1 -0.804 37.4 -99.1-123.5 169.4 88.6 95.4 6.5 104 104 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.865 126.9 41.1 -57.2 -37.3 89.2 91.8 5.6 105 105 A D T 3 S+ 0 0 117 1344,-0.1 1345,-0.2 1343,-0.1 1344,-0.1 0.375 92.3 127.8 -91.1 6.9 86.3 90.7 7.9 106 106 A S < - 0 0 4 -3,-1.1 1343,-1.1 1342,-0.2 2,-0.5 -0.155 50.4-146.0 -67.0 154.5 83.9 93.6 6.8 107 107 A L E -c 79 0A 0 -29,-1.1 -27,-2.0 1341,-0.2 2,-0.6 -0.998 13.0-165.0-116.8 117.1 80.4 93.2 5.7 108 108 A I E -c 80 0A 1 -2,-0.5 32,-2.6 -29,-0.2 33,-2.1 -0.965 9.7-175.9-105.4 116.8 79.5 95.7 3.0 109 109 A V E -cd 81 141A 0 -29,-3.2 -27,-2.9 -2,-0.6 2,-0.5 -0.969 6.0-175.1-116.5 127.0 75.7 95.9 2.5 110 110 A A E -cd 82 142A 2 31,-2.5 33,-1.2 -2,-0.5 -27,-0.2 -0.972 13.5-163.2-125.1 118.0 74.1 98.0 -0.2 111 111 A D - 0 0 5 -29,-2.8 2,-2.4 -2,-0.5 31,-0.1 -0.885 24.8-139.1 -86.2 113.2 70.4 98.3 -0.5 112 112 A P - 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0 0 88 -2,-0.3 4,-1.6 -3,-0.1 3,-0.7 -0.760 53.2 -71.5-137.7-171.1 66.2 109.6 -12.8 126 126 A X H 3> S+ 0 0 76 1,-0.2 4,-3.1 -2,-0.2 5,-0.2 0.731 122.7 65.5 -66.2 -19.8 68.5 107.4 -14.8 127 127 A E H 3> S+ 0 0 84 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.929 103.1 46.9 -66.3 -43.1 71.7 109.1 -13.5 128 128 A X H <> S+ 0 0 8 -3,-0.7 4,-2.5 2,-0.2 -2,-0.2 0.943 114.3 49.2 -59.5 -42.2 71.0 107.8 -10.0 129 129 A V H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.962 110.4 48.5 -63.4 -51.6 70.3 104.4 -11.6 130 130 A K H X S+ 0 0 99 -4,-3.1 4,-0.8 1,-0.2 -1,-0.2 0.909 114.8 46.3 -56.8 -43.1 73.5 104.3 -13.7 131 131 A E H >X S+ 0 0 57 -4,-2.5 4,-2.1 1,-0.2 3,-1.0 0.908 108.0 55.4 -65.7 -41.4 75.6 105.3 -10.6 132 132 A X H 3X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.3 -1,-0.2 0.886 98.6 63.1 -60.9 -36.0 73.9 102.7 -8.4 133 133 A R H 3< S+ 0 0 59 -4,-2.1 4,-0.4 1,-0.2 -1,-0.3 0.831 106.8 45.3 -54.1 -34.3 74.9 100.1 -10.9 134 134 A H H X< S+ 0 0 65 -3,-1.0 3,-1.3 -4,-0.8 4,-0.3 0.916 108.2 54.9 -72.7 -47.8 78.5 101.0 -10.0 135 135 A L H >< S+ 0 0 1 -4,-2.1 3,-2.0 1,-0.3 4,-0.3 0.878 99.5 60.7 -58.9 -38.0 78.0 101.0 -6.2 136 136 A I G >< S+ 0 0 2 -4,-2.3 3,-1.4 1,-0.3 -1,-0.3 0.795 92.5 67.4 -63.4 -22.1 76.5 97.5 -6.1 137 137 A T G < S+ 0 0 51 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.659 99.0 53.3 -69.4 -14.3 79.8 96.1 -7.6 138 138 A K G < S+ 0 0 87 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.522 94.6 91.0 -99.6 -3.5 81.5 97.2 -4.3 139 139 A A < - 0 0 4 -3,-1.4 -30,-0.2 -4,-0.3 3,-0.1 -0.546 57.5-155.1 -98.7 156.9 79.1 95.3 -1.9 140 140 A D S S+ 0 0 22 -32,-2.6 40,-2.7 1,-0.3 39,-0.5 0.769 90.5 26.3 -88.2 -35.6 79.1 91.9 -0.4 141 141 A V E -de 109 180A 0 -33,-2.1 -31,-2.5 38,-0.2 2,-0.3 -0.999 68.2-175.6-133.9 125.1 75.3 91.8 0.1 142 142 A I E -de 110 181A 0 38,-1.9 40,-2.4 -2,-0.4 -31,-0.2 -0.965 9.7-165.2-122.4 148.4 72.7 93.7 -2.0 143 143 A T + 0 0 4 -33,-1.2 40,-0.1 -2,-0.3 41,-0.1 -0.308 18.6 168.9-129.5 50.9 68.9 93.8 -1.4 144 144 A P - 0 0 0 0, 0.0 40,-2.1 0, 0.0 2,-0.1 -0.345 29.1-132.5 -59.8 145.1 67.1 95.1 -4.5 145 145 A N B > -l 184 0D 9 38,-0.2 4,-2.5 -30,-0.2 40,-0.2 -0.371 41.1 -91.4 -79.2 173.8 63.3 94.9 -4.8 146 146 A L H > S+ 0 0 3 38,-1.3 4,-1.9 1,-0.2 5,-0.2 0.896 128.4 50.9 -59.6 -39.7 62.0 93.6 -8.1 147 147 A T H > S+ 0 0 2 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.945 111.5 46.7 -57.7 -51.6 61.7 97.2 -9.5 148 148 A E H > S+ 0 0 4 -33,-0.3 4,-2.9 1,-0.2 -2,-0.2 0.841 106.4 61.3 -63.8 -32.5 65.3 98.0 -8.5 149 149 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.921 106.3 43.5 -60.4 -47.9 66.4 94.7 -10.0 150 150 A F H X>S+ 0 0 5 -4,-1.9 5,-2.0 2,-0.2 4,-0.9 0.914 113.0 52.3 -71.6 -34.7 65.2 95.5 -13.5 151 151 A Y H ><5S+ 0 0 59 -4,-2.0 3,-0.6 2,-0.2 -2,-0.2 0.942 111.7 47.8 -60.7 -42.6 66.7 99.1 -13.2 152 152 A L H 3<5S+ 0 0 3 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.901 115.4 43.4 -66.2 -40.6 70.1 97.5 -12.2 153 153 A L H 3<5S- 0 0 20 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.530 108.2-126.4 -80.9 -6.5 70.0 95.0 -15.0 154 154 A D T <<5 + 0 0 102 -4,-0.9 -3,-0.2 -3,-0.6 -4,-0.1 0.963 67.9 125.6 56.9 54.1 68.8 97.7 -17.5 155 155 A E < - 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