==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-OCT-12 4HGN . COMPND 2 MOLECULE: 2-KETO-3-DEOXY-D-MANNO-OCTULOSONATE 8-PHOSPHATE . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR K.D.DAUGHTRY,K.N.ALLEN . 659 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24322.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 480 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 94 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 3.6 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 48 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 4.2 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 7 0 2 2 0 4 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 7 8 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 PARALLEL BRIDGES PER LADDER . 4 0 4 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 . 4 0 0 0 4 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 2 A S 0 0 115 0, 0.0 2,-0.3 0, 0.0 141,-0.2 0.000 360.0 360.0 360.0-164.1 -16.9 -8.2 0.6 2 3 A T - 0 0 109 139,-0.1 2,-0.2 154,-0.0 151,-0.1 -0.875 360.0 -99.3-114.0 152.6 -15.2 -9.0 -2.6 3 4 A I - 0 0 12 -2,-0.3 2,-1.7 1,-0.1 4,-0.2 -0.478 23.0-136.8 -74.2 131.0 -13.4 -6.6 -4.9 4 5 A N S S+ 0 0 151 134,-0.4 2,-0.3 -2,-0.2 -1,-0.1 -0.564 72.6 86.6 -85.5 77.6 -15.3 -5.4 -8.0 5 6 A Y S S- 0 0 49 -2,-1.7 2,-1.5 117,-0.0 3,-0.1 -0.973 90.8 -94.8-166.6 154.4 -12.4 -5.7 -10.4 6 7 A D > - 0 0 83 -2,-0.3 3,-1.9 1,-0.2 4,-0.3 -0.662 40.8-176.6 -82.2 92.1 -10.8 -8.3 -12.6 7 8 A L G > S+ 0 0 14 -2,-1.5 3,-0.7 1,-0.3 -1,-0.2 0.616 72.4 75.5 -70.1 -13.3 -8.1 -9.4 -10.1 8 9 A S G 3 S+ 0 0 72 1,-0.2 -1,-0.3 152,-0.1 -2,-0.1 0.752 94.2 55.0 -67.9 -20.8 -6.5 -11.7 -12.7 9 10 A R G < S+ 0 0 106 -3,-1.9 2,-0.4 93,-0.1 -1,-0.2 0.674 83.8 101.4 -85.7 -16.2 -5.2 -8.6 -14.2 10 11 A I < + 0 0 0 -3,-0.7 94,-0.2 -4,-0.3 93,-0.1 -0.555 36.3 165.1 -73.2 124.3 -3.5 -7.3 -11.0 11 12 A K + 0 0 106 92,-2.8 44,-2.0 -2,-0.4 2,-0.3 0.428 62.8 33.9-116.0 -6.6 0.3 -8.0 -11.0 12 13 A A E -ab 55 104A 0 91,-1.5 93,-2.5 42,-0.2 2,-0.4 -0.995 56.9-160.2-155.0 145.2 1.3 -5.8 -8.2 13 14 A L E -ab 56 105A 0 42,-2.6 44,-2.0 -2,-0.3 2,-0.4 -0.994 10.4-171.0-130.3 126.3 0.1 -4.6 -4.8 14 15 A A E -ab 57 106A 0 91,-3.1 93,-2.0 -2,-0.4 2,-0.4 -0.932 7.2-163.5-120.8 143.9 1.4 -1.5 -3.0 15 16 A F E -ab 58 107A 0 42,-2.2 44,-2.8 -2,-0.4 93,-0.2 -0.977 21.2-136.2-132.6 135.8 0.5 -0.4 0.5 16 17 A D > - 0 0 9 91,-2.4 5,-0.6 -2,-0.4 44,-0.2 -0.484 25.0-148.9 -65.4 154.2 0.7 2.6 2.8 17 18 A V T >>>S+ 0 0 2 42,-0.4 5,-2.3 3,-0.2 3,-2.1 0.890 72.1 65.5 -93.0 -63.8 2.0 1.5 6.2 18 19 A D B 345S+f 22 0B 21 1,-0.3 91,-0.2 3,-0.2 5,-0.2 -0.423 120.4 5.3 -73.0 117.4 0.5 3.7 8.9 19 20 A G T 345S+ 0 0 0 3,-1.9 -1,-0.3 -2,-0.4 5,-0.2 0.388 134.3 52.9 94.2 -2.6 -3.2 3.2 9.0 20 21 A V T <45S+ 0 0 0 -3,-2.1 126,-2.9 125,-0.2 129,-0.4 0.590 126.4 9.8-124.8 -65.3 -3.2 0.4 6.5 21 22 A L T < - 0 0 61 4,-1.9 3,-2.7 -2,-0.7 173,-0.0 -0.370 23.4-114.2 -63.0 144.6 7.9 4.9 21.8 30 31 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.744 114.7 68.5 -54.9 -21.8 9.8 6.8 24.6 31 32 A S T 3 S- 0 0 65 2,-0.2 -2,-0.1 1,-0.1 -3,-0.0 0.609 119.3-107.7 -72.6 -13.1 12.0 8.2 21.8 32 33 A G S < S+ 0 0 5 -3,-2.7 207,-0.1 1,-0.4 -1,-0.1 0.292 84.1 119.9 103.1 -9.1 9.1 10.3 20.5 33 34 A E - 0 0 77 1,-0.1 -4,-1.9 -5,-0.0 -1,-0.4 -0.752 70.0-113.9 -89.5 132.1 8.6 8.2 17.4 34 35 A P B -H 28 0D 10 0, 0.0 -6,-0.2 0, 0.0 2,-0.1 -0.406 29.2-132.4 -58.7 136.1 5.2 6.4 17.0 35 36 A M - 0 0 24 -8,-3.0 2,-0.3 -2,-0.1 325,-0.1 -0.332 19.8-135.5 -74.1 170.4 5.6 2.6 17.2 36 37 A R - 0 0 16 323,-0.5 323,-2.8 -2,-0.1 2,-0.3 -0.832 6.4-138.8-118.7 163.5 3.8 0.6 14.5 37 38 A T E -I 358 0E 13 -2,-0.3 2,-0.3 321,-0.3 319,-0.1 -0.835 13.0-155.6-111.6 162.5 1.7 -2.5 14.7 38 39 A V E -I 357 0E 6 319,-2.3 319,-2.6 -2,-0.3 2,-0.5 -0.968 10.1-136.9-133.2 154.2 1.8 -5.5 12.4 39 40 A N E > -I 356 0E 6 -2,-0.3 4,-2.3 -18,-0.3 317,-0.2 -0.950 4.8-150.8-115.2 126.2 -0.8 -8.1 11.6 40 41 A I H > S+ 0 0 31 315,-2.7 4,-2.2 -2,-0.5 5,-0.1 0.833 99.1 52.5 -70.3 -32.3 0.4 -11.8 11.4 41 42 A K H > S+ 0 0 18 314,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.878 109.1 50.9 -68.2 -36.2 -2.3 -12.7 8.9 42 43 A D H > S+ 0 0 4 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.940 109.9 52.5 -58.0 -48.5 -1.2 -9.8 6.7 43 44 A G H X S+ 0 0 3 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.909 105.3 51.3 -58.0 -48.3 2.3 -11.1 7.0 44 45 A Y H X S+ 0 0 46 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.933 114.6 43.5 -55.8 -46.8 1.5 -14.6 5.9 45 46 A A H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.867 113.3 51.3 -70.1 -36.0 -0.2 -13.4 2.8 46 47 A I H X S+ 0 0 2 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.949 112.1 44.9 -68.5 -45.3 2.4 -10.8 2.0 47 48 A Q H X S+ 0 0 43 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.872 114.2 51.5 -66.2 -33.7 5.3 -13.3 2.2 48 49 A L H X S+ 0 0 17 -4,-2.0 4,-1.7 -5,-0.3 -2,-0.2 0.933 106.0 54.2 -64.4 -46.0 3.2 -15.7 0.2 49 50 A A H <>S+ 0 0 0 -4,-2.7 5,-2.3 1,-0.2 -2,-0.2 0.893 106.9 50.6 -55.8 -45.6 2.6 -13.1 -2.5 50 51 A V H ><5S+ 0 0 31 -4,-2.0 3,-1.4 1,-0.2 -1,-0.2 0.926 111.0 49.5 -58.2 -44.3 6.3 -12.5 -2.9 51 52 A K H 3<5S+ 0 0 151 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.775 107.3 55.7 -64.3 -28.6 6.8 -16.3 -3.3 52 53 A K T 3<5S- 0 0 68 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.311 121.5-105.8 -89.5 6.4 4.0 -16.4 -5.9 53 54 A G T < 5S+ 0 0 54 -3,-1.4 2,-0.2 1,-0.3 -3,-0.2 0.559 72.0 140.8 85.0 8.4 5.7 -13.8 -8.1 54 55 A L < - 0 0 12 -5,-2.3 2,-0.5 -6,-0.2 -1,-0.3 -0.607 55.3-118.0 -80.4 145.6 3.5 -10.8 -7.3 55 56 A H E -a 12 0A 54 -44,-2.0 -42,-2.6 -2,-0.2 2,-0.4 -0.730 33.5-168.7 -84.1 126.5 5.3 -7.5 -7.0 56 57 A I E +a 13 0A 7 -2,-0.5 22,-0.8 -44,-0.2 2,-0.3 -0.966 8.1 175.9-121.3 133.4 4.8 -6.0 -3.5 57 58 A A E -ac 14 78A 0 -44,-2.0 -42,-2.2 -2,-0.4 2,-0.4 -0.968 18.7-154.2-129.1 149.2 5.7 -2.5 -2.4 58 59 A I E -ac 15 79A 1 20,-2.0 22,-3.0 -2,-0.3 2,-0.5 -0.977 10.7-169.4-114.4 139.3 5.3 -0.4 0.8 59 60 A I E + c 0 80A 0 -44,-2.8 -42,-0.4 -2,-0.4 2,-0.4 -0.933 20.9 156.2-130.2 108.7 5.1 3.3 0.4 60 61 A T - 0 0 2 20,-2.7 23,-3.0 -2,-0.5 22,-0.3 -0.978 49.3-142.9-138.1 144.0 5.4 5.2 3.7 61 62 A G S S+ 0 0 42 -2,-0.4 -1,-0.1 21,-0.3 20,-0.1 0.645 82.1 98.4 -71.3 -16.2 6.4 8.6 4.9 62 63 A G - 0 0 10 20,-0.1 20,-2.7 1,-0.1 21,-0.3 -0.225 54.6-168.7 -71.5 163.4 7.8 6.8 7.9 63 64 A R + 0 0 201 18,-0.2 -1,-0.1 19,-0.1 18,-0.1 0.245 30.4 143.9-135.8 12.7 11.5 5.9 8.2 64 65 A T > - 0 0 26 1,-0.1 4,-1.9 4,-0.0 5,-0.1 -0.245 49.5-139.0 -68.4 143.9 11.7 3.4 11.1 65 66 A E H > S+ 0 0 113 1,-0.2 4,-3.4 2,-0.2 5,-0.3 0.868 102.4 61.8 -63.1 -37.2 14.2 0.6 11.0 66 67 A A H > S+ 0 0 9 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.927 106.2 44.4 -57.2 -46.6 11.5 -1.7 12.6 67 68 A V H > S+ 0 0 3 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.942 115.2 47.9 -63.9 -46.6 9.2 -1.3 9.6 68 69 A R H X S+ 0 0 105 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.935 114.9 46.0 -58.6 -47.9 12.1 -1.7 7.1 69 70 A I H X S+ 0 0 59 -4,-3.4 4,-2.1 1,-0.2 -2,-0.2 0.903 112.1 51.0 -63.0 -43.7 13.3 -4.8 8.9 70 71 A R H X S+ 0 0 32 -4,-2.7 4,-0.9 -5,-0.3 -2,-0.2 0.940 114.6 40.9 -62.8 -48.0 9.9 -6.4 9.2 71 72 A F H <>S+ 0 0 10 -4,-2.4 5,-2.4 1,-0.2 3,-0.4 0.869 111.9 55.3 -73.6 -32.8 8.9 -6.0 5.6 72 73 A A H ><5S+ 0 0 40 -4,-2.2 3,-1.9 -5,-0.3 -1,-0.2 0.918 105.4 55.0 -60.6 -41.0 12.4 -7.0 4.3 73 74 A A H 3<5S+ 0 0 83 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.723 100.8 57.2 -66.7 -25.1 11.9 -10.2 6.4 74 75 A L T 3<5S- 0 0 19 -4,-0.9 -1,-0.3 -3,-0.4 -24,-0.2 0.466 126.6-105.1 -79.4 -2.7 8.7 -10.9 4.6 75 76 A G T < 5S+ 0 0 31 -3,-1.9 2,-0.5 1,-0.3 -3,-0.2 0.575 70.2 151.2 90.6 9.4 10.8 -10.8 1.4 76 77 A V < + 0 0 4 -5,-2.4 -1,-0.3 1,-0.2 -2,-0.1 -0.647 16.5 173.6 -78.3 120.7 9.5 -7.4 0.3 77 78 A K + 0 0 154 -2,-0.5 2,-1.4 -21,-0.3 -1,-0.2 0.674 60.7 77.4-102.1 -20.7 12.2 -5.7 -1.7 78 79 A D E +c 57 0A 5 -22,-0.8 -20,-2.0 2,-0.1 2,-0.8 -0.635 59.1 164.0 -92.6 80.5 10.4 -2.6 -2.9 79 80 A L E -c 58 0A 46 -2,-1.4 2,-1.1 -22,-0.2 -20,-0.2 -0.829 15.8-174.3-102.4 98.5 10.5 -0.5 0.3 80 81 A Y E +c 59 0A 28 -22,-3.0 -20,-2.7 -2,-0.8 3,-0.4 -0.732 19.6 166.5 -95.8 93.1 9.7 3.1 -0.4 81 82 A M + 0 0 46 -2,-1.1 -18,-0.2 1,-0.2 -20,-0.2 -0.614 53.9 34.0-107.4 165.4 10.3 4.8 2.9 82 83 A G S S+ 0 0 28 -20,-2.7 2,-1.0 -22,-0.3 -21,-0.3 0.857 79.4 175.3 58.9 34.6 10.6 8.5 3.8 83 84 A S + 0 0 8 -23,-3.0 3,-0.3 -3,-0.4 -1,-0.2 -0.615 16.3 167.8 -79.6 103.1 8.0 9.0 1.0 84 85 A A S S+ 0 0 97 -2,-1.0 2,-0.6 1,-0.3 -1,-0.2 0.907 78.6 28.7 -80.0 -44.6 7.1 12.7 1.0 85 86 A V S >> S- 0 0 68 1,-0.1 3,-1.2 -24,-0.0 4,-0.7 -0.888 73.9-167.1-119.9 100.2 5.3 12.7 -2.3 86 87 A K H 3> S+ 0 0 16 -2,-0.6 4,-2.5 26,-0.3 3,-0.5 0.774 77.0 70.6 -63.5 -30.5 3.9 9.2 -2.8 87 88 A I H 3> S+ 0 0 5 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.853 96.4 54.2 -56.5 -34.7 3.0 9.6 -6.5 88 89 A H H <> S+ 0 0 120 -3,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.895 110.4 45.6 -66.1 -39.1 6.7 9.5 -7.4 89 90 A D H X S+ 0 0 37 -4,-0.7 4,-2.2 -3,-0.5 -2,-0.2 0.878 111.2 52.2 -75.1 -38.3 7.3 6.3 -5.6 90 91 A Y H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.922 112.3 46.4 -58.6 -46.0 4.1 4.7 -7.1 91 92 A R H X S+ 0 0 87 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.877 110.3 52.4 -67.2 -35.5 5.3 5.6 -10.5 92 93 A N H X S+ 0 0 84 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.899 111.8 47.7 -63.8 -40.5 8.8 4.4 -9.9 93 94 A F H X S+ 0 0 0 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.943 113.8 46.3 -64.5 -51.2 7.3 1.1 -8.7 94 95 A R H ><>S+ 0 0 32 -4,-2.8 5,-2.6 1,-0.2 3,-0.8 0.937 117.2 42.2 -56.1 -51.1 5.0 0.8 -11.8 95 96 A D H ><5S+ 0 0 96 -4,-2.7 3,-1.1 1,-0.2 -1,-0.2 0.761 101.1 70.2 -75.5 -26.4 7.7 1.6 -14.3 96 97 A K H 3<5S+ 0 0 116 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.848 112.7 30.6 -51.2 -39.0 10.4 -0.5 -12.6 97 98 A Y T <<5S- 0 0 72 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.167 112.4-112.0-113.0 13.6 8.4 -3.6 -13.8 98 99 A G T < 5 + 0 0 67 -3,-1.1 -3,-0.2 1,-0.2 2,-0.2 0.856 64.0 158.0 55.6 38.3 6.9 -2.2 -17.0 99 100 A L < - 0 0 15 -5,-2.6 2,-0.3 -6,-0.2 -1,-0.2 -0.493 37.1-135.0 -86.0 158.7 3.5 -2.3 -15.5 100 101 A S > - 0 0 47 -2,-0.2 3,-1.7 1,-0.1 21,-0.2 -0.743 30.3-106.9-104.3 164.4 0.4 -0.4 -16.5 101 102 A D G > S+ 0 0 51 -2,-0.3 20,-2.4 1,-0.3 3,-2.3 0.886 115.5 62.1 -59.0 -40.5 -1.9 1.3 -14.0 102 103 A D G 3 S+ 0 0 55 1,-0.3 -1,-0.3 19,-0.2 -93,-0.1 0.602 98.8 59.3 -64.8 -10.3 -4.7 -1.2 -14.4 103 104 A E G < S+ 0 0 38 -3,-1.7 -92,-2.8 -93,-0.1 -91,-1.5 0.368 93.3 82.9 -96.9 3.4 -2.4 -3.9 -13.1 104 105 A I E < -b 12 0A 0 -3,-2.3 18,-2.2 -94,-0.2 17,-0.5 -0.939 56.0-161.3-121.6 131.0 -1.7 -2.3 -9.8 105 106 A L E -bd 13 122A 0 -93,-2.5 -91,-3.1 -2,-0.4 2,-0.4 -0.872 12.9-174.6 -96.9 134.0 -3.6 -2.3 -6.5 106 107 A Y E -bd 14 123A 0 16,-1.7 18,-2.8 -2,-0.4 2,-0.5 -0.997 7.9-160.8-130.7 134.6 -2.8 0.5 -4.0 107 108 A M E +bd 15 124A 0 -93,-2.0 -91,-2.4 -2,-0.4 2,-0.3 -0.953 20.2 160.6-116.7 120.8 -4.3 0.7 -0.5 108 109 A G - 0 0 0 16,-1.8 21,-0.1 -2,-0.5 -89,-0.1 -0.835 27.0-163.2-130.6 168.6 -4.2 4.0 1.5 109 110 A D + 0 0 4 -2,-0.3 21,-2.1 -91,-0.2 2,-0.2 0.550 65.9 39.8-126.9 -17.2 -6.1 5.5 4.4 110 111 A D S > S- 0 0 12 19,-0.2 3,-2.6 23,-0.1 4,-0.3 -0.798 91.6 -81.2-136.2 173.7 -5.5 9.3 4.5 111 112 A V G > S+ 0 0 37 1,-0.3 3,-2.2 -2,-0.2 4,-0.4 0.813 117.7 62.2 -44.6 -45.0 -5.3 12.4 2.3 112 113 A P G 3 S+ 0 0 65 0, 0.0 -26,-0.3 0, 0.0 4,-0.3 0.637 101.2 56.7 -62.2 -9.5 -1.6 11.9 1.2 113 114 A D G <> S+ 0 0 2 -3,-2.6 4,-2.2 1,-0.1 -2,-0.2 0.540 82.6 87.0 -89.7 -12.0 -2.7 8.6 -0.5 114 115 A I H <> S+ 0 0 15 -3,-2.2 4,-2.3 -4,-0.3 5,-0.2 0.873 82.4 54.4 -63.5 -39.9 -5.3 10.2 -2.7 115 116 A E H > S+ 0 0 112 -4,-0.4 4,-1.1 1,-0.2 -1,-0.2 0.923 112.2 44.3 -60.1 -45.4 -3.1 11.1 -5.7 116 117 A V H >> S+ 0 0 0 -4,-0.3 4,-2.9 1,-0.2 3,-0.6 0.918 111.9 53.8 -65.5 -41.4 -1.8 7.5 -6.0 117 118 A M H 3< S+ 0 0 2 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.861 105.2 54.0 -62.7 -34.6 -5.3 6.1 -5.6 118 119 A R H 3< S+ 0 0 179 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.793 116.3 38.8 -69.7 -25.2 -6.5 8.3 -8.4 119 120 A E H << S+ 0 0 52 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.876 97.0 83.3 -94.4 -40.7 -3.9 6.9 -10.7 120 121 A C S < S- 0 0 6 -4,-2.9 -18,-0.2 -5,-0.1 -19,-0.1 -0.206 79.5-124.6 -63.6 156.2 -3.6 3.2 -9.8 121 122 A G S S+ 0 0 8 -20,-2.4 -19,-0.2 -17,-0.5 -16,-0.2 0.855 100.3 33.0 -68.9 -35.2 -6.1 0.8 -11.5 122 123 A L E S-d 105 0A 0 -18,-2.2 -16,-1.7 -21,-0.4 2,-0.4 -0.703 71.3-176.1-130.0 80.5 -7.4 -0.6 -8.2 123 124 A P E +d 106 0A 3 0, 0.0 15,-2.8 0, 0.0 16,-1.1 -0.632 12.1 174.5 -77.7 132.4 -7.5 1.8 -5.3 124 125 A C E -de 107 139A 0 -18,-2.8 -16,-1.8 -2,-0.4 16,-0.2 -0.844 8.9-172.1-129.3 164.6 -8.5 0.2 -2.0 125 126 A C E - 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0 0 15 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.2 -0.533 37.6-131.7 -88.1 158.1 -11.7 -2.9 59.5 597 101 D S > - 0 0 58 -2,-0.2 3,-1.8 1,-0.1 21,-0.2 -0.758 28.9-112.7 -97.3 157.0 -14.7 -5.1 59.5 598 102 D D G > S+ 0 0 48 -2,-0.3 20,-2.3 1,-0.3 3,-1.9 0.867 115.4 62.5 -56.6 -36.2 -15.4 -7.2 56.3 599 103 D D G 3 S+ 0 0 47 1,-0.3 -1,-0.3 18,-0.2 -93,-0.1 0.585 96.9 59.9 -70.3 -7.6 -18.5 -5.2 55.6 600 104 D E G < S+ 0 0 40 -3,-1.8 -92,-2.7 -93,-0.1 -91,-1.6 0.340 93.3 83.1 -97.6 3.5 -16.3 -2.1 55.2 601 105 D I E < -a 509 0N 0 -3,-1.9 18,-2.2 -94,-0.2 17,-0.7 -0.939 56.3-161.3-121.3 131.5 -14.2 -3.4 52.4 602 106 D L E -ac 510 619N 0 -93,-2.7 -91,-3.2 -2,-0.5 2,-0.4 -0.840 12.3-172.9 -97.5 138.5 -14.8 -3.6 48.6 603 107 D Y E -ac 511 620N 0 16,-1.8 18,-2.9 -2,-0.4 2,-0.5 -0.999 7.4-161.1-132.8 137.0 -12.8 -6.1 46.5 604 108 D M E +ac 512 621N 0 -93,-2.0 -91,-2.4 -2,-0.4 2,-0.3 -0.969 20.7 159.0-119.7 122.6 -12.8 -6.3 42.8 605 109 D G - 0 0 0 16,-1.9 21,-0.1 -2,-0.5 -89,-0.1 -0.865 27.7-161.9-133.9 167.5 -11.6 -9.5 41.0 606 110 D D + 0 0 5 -2,-0.3 21,-2.3 -91,-0.2 24,-0.2 0.551 67.6 39.8-124.6 -16.4 -12.0 -11.1 37.6 607 111 D D S > S- 0 0 8 19,-0.2 3,-2.4 23,-0.1 4,-0.3 -0.792 91.1 -85.0-138.2 174.3 -11.0 -14.8 37.9 608 112 D V G > S+ 0 0 27 1,-0.3 3,-2.0 -2,-0.2 4,-0.5 0.791 115.5 65.8 -60.6 -31.2 -11.2 -17.8 40.2 609 113 D P G 3 S+ 0 0 65 0, 0.0 -26,-0.3 0, 0.0 -1,-0.3 0.653 101.2 56.6 -62.4 -6.9 -8.2 -17.1 42.4 610 114 D D G <> S+ 0 0 2 -3,-2.4 4,-2.1 1,-0.1 -2,-0.2 0.504 82.8 87.6 -94.3 -8.6 -10.2 -14.0 43.5 611 115 D I H <> S+ 0 0 19 -3,-2.0 4,-2.1 -4,-0.3 5,-0.2 0.897 81.4 54.6 -66.7 -42.2 -13.3 -16.0 44.7 612 116 D E H > S+ 0 0 113 -4,-0.5 4,-0.8 1,-0.2 -1,-0.2 0.913 112.4 44.0 -58.8 -43.7 -12.2 -16.7 48.3 613 117 D V H >> S+ 0 0 0 -4,-0.3 4,-2.6 1,-0.2 3,-1.0 0.922 110.6 55.2 -64.6 -44.1 -11.6 -13.0 49.0 614 118 D M H 3< S+ 0 0 3 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.820 105.4 53.7 -61.8 -30.7 -14.9 -12.0 47.3 615 119 D R H 3< S+ 0 0 181 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.726 115.5 38.7 -74.0 -22.8 -16.8 -14.4 49.5 616 120 D E H << S+ 0 0 53 -3,-1.0 -2,-0.2 -4,-0.8 -1,-0.2 0.723 98.4 86.9-100.1 -25.5 -15.3 -12.8 52.7 617 121 D C S < S- 0 0 8 -4,-2.6 -18,-0.2 -5,-0.1 -15,-0.1 -0.371 78.5-126.0 -75.2 158.7 -15.4 -9.2 51.7 618 122 D G S S+ 0 0 8 -20,-2.3 -16,-0.2 -17,-0.7 -19,-0.2 0.887 99.7 29.9 -69.6 -40.0 -18.4 -7.0 52.3 619 123 D L E S-c 602 0N 0 -18,-2.2 -16,-1.8 -21,-0.3 2,-0.3 -0.767 71.9-170.7-129.8 84.2 -18.7 -5.8 48.7 620 124 D P E +c 603 0N 6 0, 0.0 15,-2.5 0, 0.0 16,-1.2 -0.606 14.9 175.7 -76.7 133.0 -17.4 -8.1 46.0 621 125 D C E -cd 604 636N 0 -18,-2.9 -16,-1.9 -2,-0.3 16,-0.2 -0.895 9.7-173.6-133.2 158.5 -17.3 -6.5 42.6 622 126 D C E - d 0 637N 0 14,-1.7 16,-2.9 -2,-0.3 -16,-0.2 -0.987 28.2 -98.7-150.9 161.8 -16.1 -7.6 39.2 623 127 D P > - 0 0 0 0, 0.0 3,-1.7 0, 0.0 18,-0.2 -0.268 43.2-101.5 -72.7 168.7 -15.5 -6.1 35.7 624 128 D K T 3 S+ 0 0 103 16,-2.3 17,-0.2 1,-0.3 15,-0.1 0.775 122.6 46.0 -61.9 -27.5 -18.0 -6.6 32.8 625 129 D D T 3 S+ 0 0 50 15,-0.3 -1,-0.3 -109,-0.2 16,-0.1 0.038 80.6 132.6-110.4 26.3 -15.8 -9.4 31.4 626 130 D A < - 0 0 6 -3,-1.7 -19,-0.2 1,-0.1 -20,-0.1 -0.344 68.2 -88.6 -65.9 158.7 -15.0 -11.3 34.6 627 131 D V >> - 0 0 9 -21,-2.3 4,-2.4 1,-0.1 3,-0.8 -0.299 37.1-109.9 -67.1 152.6 -15.5 -15.1 34.4 628 132 D P H 3> S+ 0 0 94 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.863 117.7 58.0 -54.6 -39.0 -18.9 -16.5 35.1 629 133 D E H 3> S+ 0 0 44 1,-0.2 4,-0.5 2,-0.2 -22,-0.1 0.868 110.9 43.9 -58.5 -37.8 -17.7 -18.1 38.4 630 134 D V H X> S+ 0 0 0 -3,-0.8 4,-1.3 -24,-0.2 3,-1.0 0.908 109.3 54.6 -75.7 -41.8 -16.7 -14.6 39.6 631 135 D K H 3< S+ 0 0 81 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.883 103.3 58.1 -57.6 -36.7 -19.9 -12.9 38.3 632 136 D S H 3< S+ 0 0 98 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.759 110.8 41.6 -68.1 -22.9 -22.0 -15.3 40.4 633 137 D V H << S+ 0 0 30 -3,-1.0 -1,-0.2 -4,-0.5 2,-0.2 0.602 96.5 99.2 -96.7 -15.0 -20.2 -14.3 43.6 634 138 D A < - 0 0 19 -4,-1.3 -13,-0.2 -3,-0.3 3,-0.1 -0.495 56.2-159.8 -77.2 138.6 -20.1 -10.5 42.8 635 139 D K S S+ 0 0 113 -15,-2.5 -134,-0.4 1,-0.2 2,-0.3 0.683 85.6 28.1 -82.3 -20.5 -22.7 -8.1 44.3 636 140 D Y E -d 621 0N 13 -16,-1.2 -14,-1.7 -136,-0.1 2,-0.5 -0.997 64.6-160.1-145.0 135.9 -21.9 -5.6 41.6 637 141 D I E -d 622 0N 72 -2,-0.3 -13,-0.1 -16,-0.2 -16,-0.0 -0.980 26.1-128.2-118.3 121.0 -20.7 -6.0 38.0 638 142 D S - 0 0 3 -16,-2.9 8,-0.1 -2,-0.5 4,-0.1 -0.178 9.6-130.2 -65.5 155.9 -19.1 -2.9 36.4 639 143 D Y S S+ 0 0 117 6,-0.1 2,-0.4 -141,-0.1 -1,-0.1 0.614 89.8 78.8 -75.9 -14.4 -20.2 -1.6 33.0 640 144 D A S S- 0 0 8 5,-0.1 -16,-2.3 1,-0.0 -15,-0.3 -0.788 81.5-121.3-105.3 141.7 -16.5 -1.5 32.2 641 145 D D > > - 0 0 47 -2,-0.4 3,-2.2 -18,-0.2 5,-0.7 -0.306 51.9 -72.0 -68.4 159.5 -14.2 -4.4 31.1 642 146 D G T 3 5S+ 0 0 0 1,-0.3 -121,-0.5 -126,-0.2 -125,-0.3 -0.264 121.0 10.2 -57.4 128.9 -11.1 -5.2 33.1 643 147 D G T 3 5S+ 0 0 0 -126,-2.6 -123,-0.3 -123,-0.2 -1,-0.3 0.258 110.7 89.2 87.3 -10.7 -8.4 -2.6 32.7 644 148 D R T < 5S- 0 0 101 -3,-2.2 -3,-0.2 -125,-0.2 -2,-0.1 -0.018 116.4 -57.3-115.9 31.0 -10.8 -0.2 30.9 645 149 D G T >5S+ 0 0 7 -128,-0.3 4,-2.1 -5,-0.1 -6,-0.1 0.545 94.0 120.9 115.2 8.4 -12.3 1.8 33.7 646 150 D C H > S+ 0 0 0 -130,-0.4 4,-2.4 2,-0.2 5,-0.3 0.943 108.2 49.0 -64.5 -49.6 -11.6 0.7 38.8 648 152 D R H > S+ 0 0 6 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.909 107.2 59.7 -54.0 -45.6 -12.7 4.2 38.1 649 153 D D H X S+ 0 0 6 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.950 112.7 32.2 -47.9 -66.5 -16.4 3.0 38.2 650 154 D V H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.852 118.4 53.6 -69.7 -32.8 -16.4 1.7 41.8 651 155 D V H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.2 5,-0.2 0.954 110.8 46.9 -67.3 -45.8 -13.9 4.2 43.2 652 156 D E H X S+ 0 0 22 -4,-2.9 4,-2.8 -5,-0.3 5,-0.2 0.912 111.1 52.7 -59.4 -41.9 -16.0 7.1 41.9 653 157 D Q H X S+ 0 0 24 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.940 111.3 45.5 -60.6 -45.7 -19.2 5.6 43.3 654 158 D V H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.927 113.9 48.4 -64.5 -44.5 -17.7 5.2 46.7 655 159 D L H <>S+ 0 0 0 -4,-2.6 5,-3.0 1,-0.2 3,-0.5 0.922 111.8 49.7 -63.4 -44.5 -16.2 8.7 46.8 656 160 D K H ><5S+ 0 0 74 -4,-2.8 3,-1.8 1,-0.2 -1,-0.2 0.917 107.0 55.2 -58.2 -42.4 -19.5 10.3 45.6 657 161 D A H 3<5S+ 0 0 51 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.769 109.4 47.4 -66.0 -24.3 -21.4 8.4 48.3 658 162 D H T 3<5S- 0 0 65 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.440 115.0-118.5 -87.8 -2.5 -19.1 9.9 50.9 659 163 D G T < 5S+ 0 0 63 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.816 85.2 117.2 64.4 30.9 -19.6 13.3 49.3 660 164 D K < + 0 0 86 -5,-3.0 -4,-0.2 -6,-0.2 -5,-0.1 0.106 43.0 87.8-115.4 20.0 -15.8 13.3 48.7 661 165 D W 0 0 14 -6,-0.4 -5,-0.1 -5,-0.2 -1,-0.1 0.949 360.0 360.0 -83.0 -56.1 -15.9 13.5 44.9 662 166 D M 0 0 194 -7,-0.1 -2,-0.1 -6,-0.1 -1,-0.1 0.749 360.0 360.0 -75.7 360.0 -16.1 17.2 44.5