==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-NOV-07 3BIJ . COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN GSU0716; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACTER SULFURREDUCENS PCA; . AUTHOR F.FOROUHAR,H.NEELY,M.SU,J.SEETHARAMAN,J.BENACH,K.CONOVER, . 791 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33431.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 574 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 98 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 7.5 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 . 3 0.4 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 . 3 0.4 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 . 64 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 216 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.5 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 0 3 2 1 4 0 8 3 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 0 4 8 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 2 3 0 3 3 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 . 2 0 3 0 3 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 P 0 0 97 0, 0.0 2,-0.2 0, 0.0 73,-0.2 0.000 360.0 360.0 360.0 126.8 47.8 17.0 26.2 2 3 A K - 0 0 117 69,-0.2 73,-1.3 263,-0.0 2,-0.3 -0.510 360.0-134.8-116.7-171.3 45.2 16.0 23.6 3 4 A G E -a 75 0A 4 40,-0.3 42,-2.5 71,-0.2 2,-0.4 -0.970 12.7-167.7-157.1 139.4 42.1 13.9 23.6 4 5 A I E -ab 76 45A 45 71,-1.8 73,-3.0 -2,-0.3 2,-0.4 -0.988 14.8-168.5-125.0 128.9 40.2 11.2 21.7 5 6 A A E -ab 77 46A 2 40,-1.4 42,-1.5 -2,-0.4 2,-0.4 -0.906 10.5-164.0-119.9 146.3 36.6 10.3 22.4 6 7 A L E -ab 78 47A 4 71,-2.8 73,-2.4 -2,-0.4 2,-0.6 -0.943 8.2-167.3-129.5 106.4 34.5 7.4 21.2 7 8 A A E -ab 79 48A 2 40,-1.9 42,-2.5 -2,-0.4 2,-0.4 -0.863 7.8-170.6 -99.3 119.9 30.7 7.8 21.6 8 9 A L E +ab 80 49A 1 71,-2.1 73,-1.8 -2,-0.6 2,-0.3 -0.925 10.1 170.0-113.5 134.9 28.8 4.6 21.1 9 10 A G E +ab 81 50A 0 40,-2.3 42,-3.5 -2,-0.4 2,-0.4 -0.957 5.6 175.8-146.6 122.9 25.0 4.4 20.9 10 11 A L + 0 0 2 71,-2.5 73,-0.2 -2,-0.3 93,-0.1 -0.876 13.1 166.9-130.8 102.4 22.9 1.4 19.9 11 12 A N S S+ 0 0 19 -2,-0.4 14,-2.2 71,-0.1 2,-0.3 0.058 78.9 23.2-101.4 29.4 19.1 1.6 20.0 12 13 A A - 0 0 19 12,-0.3 2,-0.3 71,-0.0 11,-0.2 -0.897 66.8-158.6-177.8 154.3 18.9 -1.7 18.0 13 14 A V - 0 0 4 9,-2.6 92,-0.2 -2,-0.3 93,-0.1 -0.877 41.6 -77.0-136.9 171.0 21.0 -4.7 17.3 14 15 A D >> - 0 0 23 91,-1.3 3,-2.3 -2,-0.3 4,-1.9 -0.582 32.4-165.5 -76.2 105.9 21.2 -7.4 14.6 15 16 A P T 34>S+ 0 0 50 0, 0.0 5,-3.3 0, 0.0 6,-0.4 0.772 85.1 73.7 -61.4 -21.7 18.3 -9.9 15.3 16 17 A K T 345S+ 0 0 179 1,-0.2 3,-0.1 3,-0.2 -2,-0.1 0.615 110.0 29.2 -66.5 -11.4 20.1 -12.3 12.9 17 18 A H T <45S+ 0 0 24 -3,-2.3 2,-0.7 4,-0.2 -1,-0.2 0.681 113.4 61.2-115.5 -35.0 22.6 -12.8 15.7 18 19 A Y T ><5S- 0 0 0 -4,-1.9 3,-2.1 3,-0.3 144,-0.2 -0.194 118.7 -96.6 -89.4 44.1 20.6 -12.3 18.8 19 20 A G T 3 5S- 0 0 25 -2,-0.7 -3,-0.2 1,-0.3 3,-0.1 0.821 87.3 -43.9 47.9 39.1 18.2 -15.1 18.1 20 21 A G T 3 S+ 0 0 2 179,-0.1 4,-2.2 54,-0.0 181,-0.5 0.241 81.8 91.3-170.2 -4.6 17.5 7.2 23.3 28 29 A C H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.901 89.8 47.9 -72.0 -40.7 20.8 5.6 22.9 29 30 A E H > S+ 0 0 57 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.892 111.7 51.9 -66.9 -35.2 21.7 7.4 19.7 30 31 A A H > S+ 0 0 26 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.943 107.6 52.6 -64.0 -46.3 20.7 10.6 21.3 31 32 A D H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.914 110.3 47.7 -54.7 -46.1 22.9 9.8 24.3 32 33 A A H X S+ 0 0 1 -4,-2.2 4,-3.5 2,-0.2 5,-0.2 0.932 111.7 48.8 -63.0 -46.1 25.9 9.3 22.0 33 34 A E H X S+ 0 0 116 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.935 113.2 48.4 -58.8 -46.3 25.3 12.5 20.0 34 35 A D H X S+ 0 0 52 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.889 114.7 44.4 -62.4 -41.2 25.0 14.4 23.3 35 36 A X H X S+ 0 0 4 -4,-2.5 4,-2.8 -5,-0.2 -2,-0.2 0.936 114.1 49.8 -69.5 -43.6 28.2 12.9 24.7 36 37 A A H X S+ 0 0 9 -4,-3.5 4,-2.5 1,-0.2 -2,-0.2 0.869 108.4 54.7 -61.1 -36.6 30.0 13.4 21.4 37 38 A A H X S+ 0 0 60 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.926 110.0 45.1 -62.8 -46.2 28.8 17.0 21.3 38 39 A I H X S+ 0 0 13 -4,-1.9 4,-1.1 1,-0.2 -2,-0.2 0.942 113.4 50.8 -63.1 -46.6 30.3 17.7 24.8 39 40 A A H <>S+ 0 0 0 -4,-2.8 5,-2.3 1,-0.2 3,-0.4 0.899 110.0 49.3 -58.8 -41.7 33.5 16.0 23.9 40 41 A A H ><5S+ 0 0 52 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.918 110.1 50.7 -64.2 -43.4 33.8 18.0 20.7 41 42 A E H 3<5S+ 0 0 111 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.678 107.7 55.6 -68.1 -17.8 33.2 21.2 22.5 42 43 A R T 3<5S- 0 0 71 -4,-1.1 -1,-0.3 -3,-0.4 222,-0.3 0.438 128.1 -93.7 -93.7 -2.5 35.9 20.2 25.0 43 44 A G T < 5S+ 0 0 52 -3,-1.4 -40,-0.3 -4,-0.3 2,-0.3 0.752 75.1 148.0 96.1 27.6 38.6 19.7 22.4 44 45 A F < - 0 0 13 -5,-2.3 2,-1.3 -6,-0.1 -1,-0.3 -0.701 53.3-130.0 -96.5 144.1 38.1 16.0 21.7 45 46 A A E -b 4 0A 62 -42,-2.5 -40,-1.4 -2,-0.3 2,-0.2 -0.789 44.3-160.5 -89.7 93.0 38.7 14.3 18.4 46 47 A V E -b 5 0A 49 -2,-1.3 2,-0.4 -42,-0.2 -40,-0.2 -0.551 22.6-172.1 -87.2 144.9 35.3 12.5 18.5 47 48 A T E -b 6 0A 72 -42,-1.5 -40,-1.9 -2,-0.2 2,-0.4 -0.995 12.6-157.1-131.8 120.8 34.2 9.4 16.5 48 49 A T E -b 7 0A 59 -2,-0.4 2,-0.5 -42,-0.2 -40,-0.2 -0.865 7.7-170.1-106.8 133.9 30.5 8.4 16.8 49 50 A L E -b 8 0A 19 -42,-2.5 -40,-2.3 -2,-0.4 2,-0.5 -0.968 7.6-163.8-124.2 115.4 29.2 4.9 16.1 50 51 A X E > -b 9 0A 39 -2,-0.5 3,-3.8 -42,-0.2 4,-0.3 -0.862 46.8 -72.9-104.2 132.1 25.4 4.4 15.9 51 52 A T G > S+ 0 0 19 -42,-3.5 3,-2.1 -2,-0.5 54,-0.4 0.147 131.9 35.6 22.8 -97.5 23.8 1.0 16.1 52 53 A K G 3 S+ 0 0 158 1,-0.3 -1,-0.3 53,-0.1 3,-0.1 0.792 122.2 50.4 -46.3 -32.7 24.7 -0.6 12.8 53 54 A A G < S+ 0 0 26 -3,-3.8 2,-1.8 1,-0.2 -1,-0.3 0.717 91.1 81.6 -80.0 -23.6 28.0 1.2 12.9 54 55 A A < + 0 0 0 -3,-2.1 51,-1.8 -4,-0.3 52,-0.4 -0.475 65.7 150.6 -85.1 71.4 28.8 -0.0 16.5 55 56 A T > - 0 0 21 -2,-1.8 4,-2.5 50,-0.2 5,-0.3 -0.517 60.7-107.6 -98.6 167.8 30.1 -3.5 15.6 56 57 A R H > S+ 0 0 30 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.972 119.0 47.9 -55.6 -55.9 32.6 -5.7 17.4 57 58 A A H > S+ 0 0 66 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.923 115.1 42.9 -50.9 -56.2 35.2 -5.0 14.7 58 59 A K H > S+ 0 0 110 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.888 116.2 46.8 -60.0 -45.3 34.8 -1.2 14.6 59 60 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.941 114.8 46.3 -63.7 -48.5 34.7 -0.7 18.4 60 61 A I H X S+ 0 0 53 -4,-2.8 4,-2.1 -5,-0.3 -2,-0.2 0.915 115.9 46.7 -60.4 -44.1 37.7 -2.9 19.0 61 62 A D H X S+ 0 0 84 -4,-2.5 4,-2.6 -5,-0.3 -1,-0.2 0.888 110.9 50.8 -65.8 -42.8 39.6 -1.3 16.3 62 63 A A H X S+ 0 0 23 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.947 113.0 44.8 -61.9 -49.8 38.7 2.3 17.3 63 64 A I H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.904 112.8 54.1 -61.2 -38.7 39.8 1.7 20.9 64 65 A G H X S+ 0 0 20 -4,-2.1 4,-1.4 -5,-0.3 -2,-0.2 0.926 106.4 50.6 -60.4 -45.9 42.9 0.0 19.6 65 66 A K H >X S+ 0 0 121 -4,-2.6 4,-2.7 1,-0.2 3,-1.2 0.974 110.9 49.4 -55.1 -56.3 43.8 3.0 17.5 66 67 A A H 3X S+ 0 0 2 -4,-2.4 4,-1.5 1,-0.3 -2,-0.2 0.905 104.6 57.2 -49.2 -51.6 43.4 5.3 20.5 67 68 A A H 3< S+ 0 0 12 -4,-2.6 55,-0.3 1,-0.2 -1,-0.3 0.819 115.0 39.5 -52.5 -32.0 45.6 3.1 22.7 68 69 A K H << S+ 0 0 186 -4,-1.4 -1,-0.2 -3,-1.2 -2,-0.2 0.829 115.5 51.5 -86.7 -36.3 48.4 3.5 20.2 69 70 A A H < S+ 0 0 64 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.997 102.4 53.4 -65.5 -68.8 47.8 7.2 19.3 70 71 A L < + 0 0 6 -4,-1.5 52,-0.4 -5,-0.1 2,-0.2 -0.282 64.3 176.1 -74.6 155.5 47.7 9.0 22.6 71 72 A G > - 0 0 23 1,-0.2 3,-3.0 53,-0.1 -69,-0.2 -0.649 44.1 -13.3-137.7-164.9 50.4 8.8 25.3 72 73 A K T 3 S+ 0 0 187 1,-0.3 53,-0.2 -2,-0.2 -1,-0.2 -0.073 129.0 16.1 -41.3 120.9 51.4 10.1 28.7 73 74 A G T 3 S+ 0 0 29 51,-2.6 -1,-0.3 1,-0.4 52,-0.1 0.052 103.0 106.4 100.5 -26.4 49.3 13.2 29.5 74 75 A D < - 0 0 9 -3,-3.0 52,-2.3 -73,-0.2 -1,-0.4 -0.129 58.9-136.8 -77.6-178.6 46.6 12.6 26.9 75 76 A I E -ac 3 126A 0 -73,-1.3 -71,-1.8 50,-0.2 2,-0.4 -0.976 7.1-155.9-148.6 131.7 43.1 11.4 27.7 76 77 A F E -ac 4 127A 1 50,-3.0 52,-3.1 -2,-0.3 2,-0.5 -0.884 11.1-160.6-106.6 133.0 40.8 8.8 26.1 77 78 A X E -ac 5 128A 2 -73,-3.0 -71,-2.8 -2,-0.4 2,-0.5 -0.962 8.6-178.1-118.2 126.0 37.0 9.1 26.5 78 79 A L E +ac 6 129A 0 50,-3.2 52,-3.1 -2,-0.5 2,-0.4 -0.974 2.9 177.6-124.3 118.6 34.6 6.2 26.0 79 80 A S E -ac 7 130A 3 -73,-2.4 -71,-2.1 -2,-0.5 2,-0.4 -0.927 5.8-173.4-118.7 145.8 30.9 6.6 26.4 80 81 A Y E +ac 8 131A 2 50,-2.4 52,-2.4 -2,-0.4 2,-0.5 -0.979 15.5 178.4-146.2 129.7 28.4 3.9 25.7 81 82 A S E +ac 9 132A 5 -73,-1.8 -71,-2.5 -2,-0.4 2,-0.3 -0.976 45.5 85.9-129.7 115.2 24.6 3.6 25.6 82 83 A G S S- 0 0 0 50,-0.6 52,-0.3 -2,-0.5 2,-0.2 -0.951 77.4 -46.7-179.4-168.8 23.2 0.3 24.7 83 84 A H - 0 0 10 20,-0.5 20,-2.7 -2,-0.3 2,-0.5 -0.513 44.5-133.3 -83.8 152.7 22.1 -3.0 26.3 84 85 A G E -Fg 102 153B 0 68,-1.3 70,-2.2 50,-0.3 52,-0.3 -0.902 29.2-162.0-104.7 131.2 24.3 -4.9 28.8 85 86 A G E -F 101 0B 0 16,-2.6 16,-2.7 -2,-0.5 2,-0.3 -0.542 13.9-150.4-111.2 177.5 24.6 -8.6 28.0 86 87 A Q E -F 100 0B 10 14,-0.3 14,-0.2 -2,-0.2 77,-0.1 -0.988 5.0-166.0-146.5 134.6 25.6 -11.8 29.7 87 88 A V E -F 99 0B 0 12,-1.9 12,-2.5 -2,-0.3 73,-0.1 -0.975 39.4 -93.4-121.8 135.4 27.1 -14.9 28.3 88 89 A P E -F 98 0B 33 0, 0.0 2,-1.2 0, 0.0 10,-0.3 -0.197 26.6-133.2 -52.5 136.2 27.2 -18.2 30.3 89 90 A D > - 0 0 35 8,-2.4 3,-1.7 5,-0.2 5,-0.1 -0.752 18.4-168.7 -92.0 85.6 30.3 -18.9 32.3 90 91 A T T 3 S+ 0 0 91 -2,-1.2 -1,-0.1 1,-0.3 8,-0.1 0.247 72.4 83.2 -63.6 16.3 30.9 -22.5 31.3 91 92 A S T 3 S+ 0 0 110 6,-0.1 -1,-0.3 3,-0.1 2,-0.2 0.770 97.8 24.9 -89.2 -33.1 33.4 -22.8 34.1 92 93 A N S < S- 0 0 53 -3,-1.7 5,-0.0 5,-0.2 0, 0.0 -0.597 74.4-123.3-120.7-175.3 30.9 -23.5 36.9 93 94 A D + 0 0 149 -2,-0.2 -3,-0.1 -3,-0.0 -1,-0.0 0.427 65.2 127.8-110.5 -3.2 27.5 -25.0 37.0 94 95 A E > - 0 0 121 1,-0.2 3,-3.2 -5,-0.1 -5,-0.2 -0.390 58.1-142.3 -61.7 116.0 25.9 -22.0 38.7 95 96 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.2 0, 0.0 -6,-0.0 0.771 104.9 42.8 -47.8 -30.5 22.8 -21.0 36.7 96 97 A D T 3 S+ 0 0 49 -8,-0.1 2,-1.1 2,-0.1 -2,-0.1 0.273 83.4 115.2-102.2 9.6 23.6 -17.3 37.4 97 98 A G < + 0 0 10 -3,-3.2 -8,-2.4 -8,-0.1 2,-0.3 -0.710 46.9 133.5 -83.0 102.5 27.4 -17.8 36.8 98 99 A V E -F 88 0B 42 -2,-1.1 2,-0.5 -10,-0.3 -2,-0.1 -0.840 54.9-109.5-142.4 176.8 27.9 -15.6 33.7 99 100 A D E -F 87 0B 24 -12,-2.5 -12,-1.9 -2,-0.3 2,-0.1 -0.959 32.6-124.9-115.7 129.4 30.1 -12.9 32.1 100 101 A E E +F 86 0B 37 -2,-0.5 11,-2.7 -14,-0.2 2,-0.3 -0.397 37.4 173.2 -70.8 148.3 28.8 -9.3 31.7 101 102 A T E -FH 85 110B 1 -16,-2.7 -16,-2.6 9,-0.2 2,-0.5 -0.909 35.4-112.6-148.0 172.6 29.0 -7.9 28.2 102 103 A W E -FH 84 109B 18 7,-1.7 7,-2.4 -2,-0.3 2,-1.4 -0.944 32.3-129.9-109.8 132.1 28.0 -5.0 26.0 103 104 A C E - H 0 108B 0 -20,-2.7 -20,-0.5 -2,-0.5 5,-0.2 -0.665 33.9-178.2 -87.7 92.1 25.4 -5.9 23.3 104 105 A L - 0 0 0 3,-1.7 -90,-0.2 -2,-1.4 -49,-0.2 -0.412 40.1-108.1 -83.5 165.0 27.0 -4.5 20.2 105 106 A F S S+ 0 0 34 -51,-1.8 -91,-1.3 -54,-0.4 -50,-0.2 0.932 120.4 46.3 -58.5 -46.5 25.1 -4.8 16.9 106 107 A D S S- 0 0 73 -52,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.850 131.2 -68.4 -63.2 -40.8 27.5 -7.4 15.6 107 108 A G S S- 0 0 0 -5,-0.1 -3,-1.7 -89,-0.0 2,-0.3 -0.959 72.5 -39.0 171.0-163.9 27.4 -9.5 18.8 108 109 A E E -H 103 0B 0 -2,-0.3 2,-0.7 -5,-0.2 -5,-0.2 -0.667 38.1-148.1 -93.6 141.9 28.4 -9.2 22.5 109 110 A L E -H 102 0B 3 -7,-2.4 -7,-1.7 -2,-0.3 -24,-0.2 -0.923 25.4-131.1-105.6 110.3 31.7 -7.8 23.6 110 111 A I E >> -H 101 0B 0 -2,-0.7 3,-1.5 -9,-0.2 4,-1.5 -0.374 17.3-119.5 -63.1 137.1 32.8 -9.7 26.8 111 112 A D H 3> S+ 0 0 30 -11,-2.7 4,-2.9 1,-0.3 5,-0.2 0.804 114.4 58.9 -46.3 -33.4 33.8 -7.4 29.6 112 113 A D H 3> S+ 0 0 12 -12,-0.3 4,-2.8 1,-0.2 -1,-0.3 0.888 100.7 53.7 -66.3 -38.1 37.2 -9.0 29.6 113 114 A E H <> S+ 0 0 20 -3,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.901 113.7 43.0 -62.4 -40.2 37.7 -8.0 25.9 114 115 A L H X S+ 0 0 14 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.931 113.1 51.2 -70.0 -47.7 37.0 -4.3 26.9 115 116 A Y H X S+ 0 0 61 -4,-2.9 4,-1.2 1,-0.2 -2,-0.2 0.917 111.0 49.1 -56.3 -43.8 39.0 -4.5 30.1 116 117 A A H < S+ 0 0 38 -4,-2.8 3,-0.3 1,-0.2 4,-0.3 0.902 108.9 52.8 -63.7 -41.1 42.0 -5.8 28.1 117 118 A L H >< S+ 0 0 14 -4,-1.8 3,-1.7 1,-0.2 -1,-0.2 0.916 107.2 51.7 -60.4 -42.8 41.6 -3.1 25.5 118 119 A L H >< S+ 0 0 1 -4,-2.5 3,-1.1 1,-0.3 69,-0.3 0.781 102.2 62.4 -64.9 -24.4 41.7 -0.5 28.2 119 120 A G T 3< S+ 0 0 26 -4,-1.2 67,-0.4 -3,-0.3 -1,-0.3 0.531 88.5 71.3 -78.4 -5.9 44.9 -2.1 29.5 120 121 A K T < S+ 0 0 137 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.426 77.3 105.7 -89.2 0.8 46.6 -1.3 26.2 121 122 A F S < S- 0 0 1 -3,-1.1 66,-0.4 1,-0.1 65,-0.3 -0.465 78.4 -93.5 -82.3 155.5 46.8 2.4 27.0 122 123 A A - 0 0 26 -52,-0.4 3,-0.3 -55,-0.3 -1,-0.1 0.191 36.6-106.0 -54.1 179.4 49.9 4.3 28.0 123 124 A A S S+ 0 0 58 1,-0.2 65,-0.1 64,-0.1 128,-0.1 0.929 113.4 37.6 -81.3 -48.6 50.9 4.9 31.6 124 125 A G S S+ 0 0 32 63,-0.1 -51,-2.6 2,-0.1 2,-0.4 0.110 91.5 117.0 -92.6 25.7 50.2 8.6 32.1 125 126 A V - 0 0 0 -3,-0.3 63,-2.1 -53,-0.2 2,-0.4 -0.766 59.7-136.5 -97.1 136.6 47.0 8.5 30.0 126 127 A R E -cd 75 188A 14 -52,-2.3 -50,-3.0 -2,-0.4 2,-0.6 -0.780 14.6-161.5 -91.1 132.0 43.6 9.3 31.6 127 128 A V E -cd 76 189A 0 61,-2.9 63,-2.2 -2,-0.4 2,-0.6 -0.951 5.4-171.3-118.4 110.9 40.8 7.0 30.5 128 129 A L E -cd 77 190A 0 -52,-3.1 -50,-3.2 -2,-0.6 2,-0.5 -0.907 6.7-173.8-105.3 118.8 37.3 8.3 31.1 129 130 A V E -cd 78 191A 2 61,-2.6 63,-3.2 -2,-0.6 2,-0.5 -0.948 11.4-172.0-119.7 126.6 34.4 5.8 30.6 130 131 A F E -cd 79 192A 5 -52,-3.1 -50,-2.4 -2,-0.5 2,-0.5 -0.966 6.0-179.4-113.8 121.8 30.6 6.5 30.7 131 132 A S E -cd 80 193A 12 61,-1.9 63,-2.9 -2,-0.5 2,-1.7 -0.863 10.2-176.2-124.7 97.2 28.4 3.5 30.5 132 133 A D E +c 81 0A 2 -52,-2.4 -50,-0.6 -2,-0.5 2,-0.3 -0.556 58.4 91.5 -89.8 69.9 24.7 4.3 30.6 133 134 A S - 0 0 6 -2,-1.7 62,-0.3 -52,-0.2 61,-0.3 -0.852 54.3-159.1-148.8-179.6 23.8 0.6 30.6 134 135 A C - 0 0 4 18,-1.3 2,-0.3 -52,-0.3 -50,-0.3 -0.895 14.8-118.3-155.6-178.3 23.1 -2.2 33.0 135 136 A H - 0 0 29 64,-0.5 -50,-0.1 -2,-0.3 3,-0.1 -0.968 22.0-123.6-134.6 148.9 23.0 -6.0 33.3 136 137 A S - 0 0 5 -2,-0.3 6,-0.2 -52,-0.3 5,-0.1 0.823 49.5-177.9 -58.0 -30.1 20.2 -8.6 34.1 137 138 A G - 0 0 1 4,-0.1 -1,-0.2 3,-0.1 2,-0.1 -0.365 40.6 -27.7 65.5-144.0 22.4 -9.7 36.9 138 139 A T >> - 0 0 16 364,-0.1 4,-1.6 -3,-0.1 3,-1.1 -0.416 69.1 -92.0-100.3 176.2 21.0 -12.7 38.9 139 140 A V H 3> S+ 0 0 86 1,-0.3 4,-2.8 2,-0.2 5,-0.1 0.797 121.5 66.3 -58.6 -27.7 17.5 -13.8 39.6 140 141 A V H 3> S+ 0 0 50 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.881 101.6 46.7 -62.8 -36.9 17.4 -11.8 42.8 141 142 A K H <> S+ 0 0 8 -3,-1.1 4,-2.3 2,-0.2 -1,-0.2 0.923 112.8 49.5 -68.9 -43.6 17.6 -8.5 40.7 142 143 A X H < S+ 0 0 57 -4,-1.6 -2,-0.2 -6,-0.2 -1,-0.2 0.883 109.3 54.9 -60.4 -38.0 14.9 -9.9 38.5 143 144 A A H >< S+ 0 0 60 -4,-2.8 3,-1.5 1,-0.2 4,-0.3 0.950 109.4 43.8 -60.1 -55.0 13.0 -10.7 41.7 144 145 A Y H >< S+ 0 0 103 -4,-2.3 3,-1.0 1,-0.3 -1,-0.2 0.864 112.7 53.4 -60.8 -38.3 13.1 -7.1 43.1 145 146 A Y T 3< S+ 0 0 41 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.332 92.4 74.3 -82.7 10.1 12.3 -5.6 39.7 146 147 A N T < 0 0 135 -3,-1.5 -1,-0.2 -4,-0.1 -2,-0.2 0.559 360.0 360.0 -95.4 -8.6 9.1 -7.7 39.2 147 148 A G < 0 0 111 -3,-1.0 -2,-0.1 -4,-0.3 -3,-0.1 0.302 360.0 360.0-145.6 360.0 7.1 -5.7 41.8 148 ! 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 0.0 149 162 A I 0 0 149 0, 0.0 2,-0.4 0, 0.0 55,-0.1 0.000 360.0 360.0 360.0 91.7 9.6 1.8 31.1 150 163 A R E -I 203 0C 80 53,-0.7 53,-3.9 2,-0.0 2,-0.4 -0.781 360.0-155.7-101.5 140.7 12.5 0.2 29.3 151 164 A Y E -I 202 0C 62 -2,-0.4 2,-1.5 51,-0.3 51,-0.2 -0.889 23.7-123.2-114.7 144.6 15.8 -0.9 30.8 152 165 A R S S+ 0 0 0 49,-2.6 -18,-1.3 -2,-0.4 -68,-1.3 -0.214 76.5 106.1 -82.3 48.4 19.1 -1.2 29.0 153 166 A A B S-g 84 0B 15 -2,-1.5 -2,-0.2 -70,-0.3 -68,-0.2 -0.991 72.6-120.5-129.5 134.8 19.6 -4.8 29.9 154 167 A X - 0 0 2 -70,-2.2 -18,-0.3 -2,-0.4 2,-0.1 -0.521 40.2-107.1 -71.8 133.1 19.2 -7.8 27.6 155 168 A P > - 0 0 57 0, 0.0 4,-2.2 0, 0.0 3,-0.5 -0.383 23.7-121.1 -63.3 140.3 16.5 -10.2 28.9 156 169 A Q H > S+ 0 0 53 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.829 111.2 57.6 -50.6 -38.6 18.0 -13.4 30.4 157 170 A S H > S+ 0 0 82 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.955 109.6 43.9 -59.1 -48.5 16.0 -15.5 28.0 158 171 A V H > S+ 0 0 12 -3,-0.5 4,-3.3 1,-0.2 5,-0.3 0.866 108.2 59.9 -63.0 -38.1 17.5 -13.8 25.0 159 172 A A H X S+ 0 0 7 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.912 112.3 37.7 -57.7 -44.9 21.0 -13.9 26.6 160 173 A X H X S+ 0 0 100 -4,-2.0 4,-3.0 2,-0.2 5,-0.2 0.891 116.1 51.9 -73.8 -43.0 20.9 -17.7 26.7 161 174 A R H X S+ 0 0 124 -4,-2.6 4,-2.7 -5,-0.3 -2,-0.2 0.926 110.2 49.8 -59.5 -44.3 19.1 -18.1 23.4 162 175 A T H X S+ 0 0 0 -4,-3.3 4,-0.6 2,-0.2 -1,-0.2 0.898 111.1 50.4 -61.6 -40.3 21.8 -15.9 21.8 163 176 A Y H >< S+ 0 0 17 -4,-1.5 3,-1.5 -5,-0.3 7,-0.2 0.970 111.2 46.5 -62.7 -53.2 24.5 -18.0 23.3 164 177 A R H >< S+ 0 0 146 -4,-3.0 3,-1.3 1,-0.3 -2,-0.2 0.908 110.1 54.0 -55.1 -44.7 23.0 -21.3 22.1 165 178 A A H 3< S+ 0 0 63 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.600 121.6 31.7 -67.0 -11.4 22.5 -19.9 18.6 166 179 A N T S+ 0 0 150 -3,-1.3 4,-2.3 1,-0.2 5,-0.2 0.895 76.0 41.6 -42.5 -62.0 27.8 -21.6 20.7 168 181 A E H > S+ 0 0 162 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.889 112.0 57.4 -59.9 -41.1 31.1 -21.9 18.8 169 182 A F H > S+ 0 0 80 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.958 114.7 33.4 -57.2 -56.3 31.4 -18.1 18.4 170 183 A Y H X S+ 0 0 1 -4,-2.1 4,-3.1 -7,-0.2 -1,-0.2 0.833 114.6 58.6 -72.3 -31.7 31.2 -17.2 22.1 171 184 A D H X S+ 0 0 39 -4,-2.3 4,-1.1 -5,-0.4 -1,-0.2 0.900 107.4 48.2 -64.8 -37.0 33.1 -20.3 23.3 172 185 A T H >X S+ 0 0 71 -4,-2.1 4,-1.4 -5,-0.2 3,-0.5 0.944 113.3 46.6 -66.0 -47.3 36.0 -19.3 21.1 173 186 A I H >X S+ 0 0 9 -4,-1.8 3,-0.6 1,-0.2 4,-0.5 0.928 109.7 54.1 -58.4 -47.6 36.0 -15.8 22.4 174 187 A Q H 3< S+ 0 0 19 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.746 112.9 44.1 -60.5 -25.9 35.7 -17.0 26.0 175 188 A Q H << S+ 0 0 169 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.631 113.9 47.1 -94.8 -18.2 38.8 -19.2 25.6 176 189 A K H << S+ 0 0 158 -4,-1.4 2,-0.5 -3,-0.6 -2,-0.2 0.258 99.0 76.5-105.6 8.2 41.0 -16.7 23.7 177 190 A T < - 0 0 21 -4,-0.5 -1,-0.1 -5,-0.1 2,-0.1 -0.819 69.6-159.5-123.0 91.3 40.3 -13.8 26.2 178 191 A K - 0 0 177 -2,-0.5 -62,-0.1 1,-0.1 -3,-0.1 -0.423 29.8-102.9 -68.2 142.4 42.2 -14.3 29.4 179 192 A K - 0 0 107 -2,-0.1 2,-0.3 -64,-0.0 -1,-0.1 -0.196 39.0-163.3 -64.6 157.8 40.8 -12.4 32.4 180 193 A V - 0 0 69 -3,-0.1 2,-0.7 5,-0.0 -65,-0.1 -0.994 19.5-123.0-146.8 150.8 42.4 -9.2 33.6 181 194 A D >> - 0 0 71 -2,-0.3 3,-2.2 1,-0.1 4,-0.7 -0.838 10.0-153.1 -99.2 113.5 42.4 -6.9 36.6 182 195 A L T 34 S+ 0 0 14 -2,-0.7 68,-1.1 1,-0.3 7,-0.2 0.679 94.6 67.1 -56.8 -17.1 41.4 -3.3 36.0 183 196 A A T 34 S+ 0 0 36 66,-0.3 -1,-0.3 1,-0.2 -2,-0.0 0.282 99.7 51.4 -87.7 12.1 43.4 -2.3 39.1 184 197 A D T <4 S+ 0 0 125 -3,-2.2 -2,-0.2 67,-0.1 -1,-0.2 0.591 77.6 112.0-118.6 -21.7 46.6 -3.4 37.2 185 198 A V < - 0 0 17 -4,-0.7 66,-0.7 -3,-0.2 4,-0.1 -0.187 68.9-129.9 -53.9 146.3 46.4 -1.5 34.0 186 199 A K S S+ 0 0 113 -67,-0.4 65,-0.3 -65,-0.3 -1,-0.1 0.892 84.7 78.5 -67.9 -39.9 49.0 1.2 33.6 187 200 A A S S- 0 0 0 -66,-0.4 64,-0.9 -69,-0.3 2,-0.8 -0.205 90.9-107.0 -69.1 159.2 46.5 3.9 32.6 188 201 A S E -dE 126 250A 6 -63,-2.1 -61,-2.9 62,-0.2 2,-0.4 -0.797 37.6-159.8 -90.8 108.8 44.2 5.7 35.1 189 202 A I E +dE 127 249A 4 60,-2.1 60,-2.1 -2,-0.8 2,-0.4 -0.723 17.1 179.6 -94.3 134.5 40.7 4.4 34.7 190 203 A L E -dE 128 248A 0 -63,-2.2 -61,-2.6 -2,-0.4 2,-0.6 -0.912 12.1-172.5-132.3 100.3 37.6 6.4 35.9 191 204 A L E -dE 129 247A 28 56,-3.5 56,-2.9 -2,-0.4 2,-0.6 -0.881 6.8-176.6-102.2 117.6 34.5 4.4 35.1 192 205 A I E -dE 130 246A 2 -63,-3.2 -61,-1.9 -2,-0.6 2,-0.2 -0.948 11.7-173.8-116.0 108.5 31.2 6.1 35.7 193 206 A S E -dE 131 245A 23 52,-1.1 52,-1.2 -2,-0.6 -61,-0.2 -0.622 34.2-115.7-101.0 163.0 28.2 3.8 35.0 194 207 A G S S+ 0 0 0 -63,-2.9 2,-0.3 -61,-0.3 8,-0.2 0.701 88.8 0.8 -69.9 -20.8 24.5 4.5 34.9 195 208 A C S S- 0 0 7 -62,-0.3 50,-0.4 -64,-0.3 2,-0.1 -0.954 78.0 -84.3-157.4 176.6 23.7 2.2 37.8 196 209 A Q > - 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