==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 22-OCT-12 4HOJ . COMPND 2 MOLECULE: REGF PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA GONORRHOEAE; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,N.F.AL OBAIDI,L.L.MORISCO,S.R.WA . 197 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10980.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 5.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 5 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 42.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 1 0 2 0 1 0 0 3 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 M 0 0 35 0, 0.0 26,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 123.4 -2.3 26.9 12.9 2 3 A T E -aB 27 53A 31 51,-2.9 51,-2.7 24,-0.2 2,-0.6 -0.960 360.0-158.8-124.5 128.5 -4.4 24.1 14.3 3 4 A L E -aB 28 52A 0 24,-2.7 26,-3.1 -2,-0.4 2,-0.6 -0.942 9.0-150.3-105.6 123.3 -3.4 20.4 14.5 4 5 A Y E +aB 29 51A 31 47,-3.1 47,-1.4 -2,-0.6 2,-0.3 -0.822 34.1 175.8 -89.2 121.5 -6.2 17.8 14.8 5 6 A S E -a 30 0A 0 24,-2.7 26,-2.7 -2,-0.6 2,-0.4 -0.966 35.2-134.1-137.4 141.4 -4.6 15.1 16.8 6 7 A G > - 0 0 3 -2,-0.3 3,-1.4 24,-0.2 26,-0.1 -0.836 25.3-132.7 -92.0 137.9 -5.4 11.7 18.3 7 8 A I T 3 S+ 0 0 75 -2,-0.4 186,-0.4 24,-0.4 183,-0.3 0.726 105.9 28.5 -69.4 -19.5 -4.1 11.4 21.9 8 9 A T T 3 S+ 0 0 53 184,-0.1 -1,-0.3 185,-0.1 3,-0.0 0.283 91.9 121.7-116.1 13.3 -2.6 8.0 21.3 9 10 A C <> - 0 0 14 -3,-1.4 4,-2.2 1,-0.2 5,-0.1 -0.644 49.6-157.5 -85.7 121.7 -1.9 8.4 17.6 10 11 A P H > S+ 0 0 0 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.786 94.9 53.7 -66.0 -28.1 1.8 7.9 16.6 11 12 A F H > S+ 0 0 30 2,-0.2 4,-1.2 1,-0.2 5,-0.1 0.918 110.5 45.6 -74.6 -37.5 1.3 9.9 13.4 12 13 A S H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.865 106.7 61.1 -65.2 -37.0 -0.2 12.8 15.3 13 14 A H H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.901 99.1 56.1 -58.2 -38.7 2.7 12.4 17.8 14 15 A R H X S+ 0 0 0 -4,-1.4 4,-2.2 1,-0.2 -1,-0.2 0.932 109.8 45.0 -59.8 -45.3 5.2 13.2 15.0 15 16 A C H X S+ 0 0 0 -4,-1.2 4,-2.6 2,-0.2 -2,-0.2 0.909 111.3 51.9 -70.6 -38.1 3.5 16.5 14.2 16 17 A R H X S+ 0 0 3 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.924 108.6 53.1 -59.9 -41.5 3.2 17.4 17.9 17 18 A F H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.947 110.6 45.9 -60.8 -48.2 6.9 16.8 18.2 18 19 A V H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.923 110.5 53.9 -59.5 -44.9 7.7 19.1 15.3 19 20 A L H X>S+ 0 0 2 -4,-2.6 4,-1.6 1,-0.2 5,-0.6 0.919 111.0 44.7 -60.8 -42.6 5.4 21.8 16.6 20 21 A Y H <5S+ 0 0 75 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.848 109.1 56.5 -72.3 -27.6 7.1 21.9 20.0 21 22 A E H <5S+ 0 0 30 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.880 110.5 45.4 -67.2 -36.7 10.6 21.8 18.4 22 23 A K H <5S- 0 0 9 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.764 95.2-150.7 -77.0 -28.2 9.7 24.9 16.4 23 24 A G T <5 + 0 0 52 -4,-1.6 -3,-0.1 -5,-0.2 -4,-0.1 0.619 44.4 134.3 75.1 13.7 8.2 26.6 19.4 24 25 A M < - 0 0 93 -5,-0.6 2,-0.4 1,-0.1 -1,-0.2 -0.270 64.5 -75.2 -90.8-179.4 5.7 28.8 17.6 25 26 A D + 0 0 135 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.577 64.1 144.7 -82.1 131.9 2.0 29.4 18.4 26 27 A F - 0 0 47 -2,-0.4 2,-0.4 -3,-0.1 -24,-0.2 -0.976 37.7-132.4-155.2 165.7 -0.4 26.6 17.5 27 28 A E E -a 2 0A 107 -26,-2.3 -24,-2.7 -2,-0.3 2,-0.5 -0.958 12.4-148.6-122.5 142.3 -3.5 25.0 18.8 28 29 A I E -a 3 0A 54 -2,-0.4 2,-0.6 -26,-0.2 -24,-0.2 -0.949 7.7-165.5-108.1 129.7 -4.1 21.2 19.3 29 30 A K E -a 4 0A 88 -26,-3.1 -24,-2.7 -2,-0.5 2,-0.4 -0.965 18.4-137.1-112.2 121.1 -7.6 19.9 18.9 30 31 A D E -a 5 0A 108 -2,-0.6 2,-0.5 -26,-0.2 -24,-0.2 -0.605 17.0-165.0 -82.1 132.6 -8.0 16.4 20.2 31 32 A I - 0 0 18 -26,-2.7 2,-0.7 -2,-0.4 -24,-0.4 -0.967 16.0-139.6-116.3 127.3 -10.0 14.0 18.0 32 33 A D > - 0 0 77 -2,-0.5 3,-2.1 3,-0.4 -26,-0.1 -0.809 10.3-152.4 -82.5 117.0 -11.3 10.7 19.5 33 34 A I T 3 S+ 0 0 62 -2,-0.7 3,-0.4 1,-0.3 -1,-0.1 0.662 95.3 57.5 -68.2 -13.5 -10.8 8.3 16.7 34 35 A Y T 3 S+ 0 0 167 1,-0.2 -1,-0.3 -3,-0.0 -2,-0.0 0.509 118.7 30.6 -90.2 -6.1 -13.7 6.2 18.0 35 36 A N S < S- 0 0 120 -3,-2.1 -3,-0.4 2,-0.0 -1,-0.2 -0.482 83.8-177.5-150.0 68.7 -16.0 9.2 17.6 36 37 A K - 0 0 87 -3,-0.4 2,-0.2 -5,-0.1 -3,-0.1 -0.384 27.1-118.8 -75.3 141.1 -14.8 11.3 14.8 37 38 A P >> - 0 0 48 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.549 23.9-118.7 -72.9 151.6 -16.5 14.5 13.9 38 39 A E H >> S+ 0 0 181 1,-0.3 3,-0.8 2,-0.2 4,-0.8 0.803 110.9 66.5 -59.1 -27.6 -18.0 14.7 10.4 39 40 A D H 3> S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.749 84.7 72.7 -72.0 -19.2 -15.7 17.6 9.5 40 41 A L H <> S+ 0 0 1 -3,-1.6 4,-2.0 1,-0.2 7,-0.3 0.921 98.4 47.3 -54.7 -44.7 -12.7 15.2 9.7 41 42 A A H << S+ 0 0 47 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.2 0.745 108.3 55.0 -72.8 -21.1 -13.7 13.6 6.5 42 43 A V H < S+ 0 0 128 -4,-0.8 -1,-0.2 -3,-0.2 -2,-0.2 0.895 114.9 40.1 -73.7 -39.2 -14.3 16.9 4.8 43 44 A M H < S+ 0 0 30 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.805 130.8 24.7 -74.0 -33.8 -10.7 18.0 5.7 44 45 A N >< - 0 0 2 -4,-2.0 3,-2.6 -5,-0.2 -1,-0.3 -0.934 64.9-153.5-139.3 112.2 -9.2 14.6 4.9 45 46 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.776 99.6 59.2 -65.7 -15.4 -10.8 12.1 2.5 46 47 A Y T 3 S- 0 0 154 -6,-0.1 -5,-0.1 2,-0.1 3,-0.1 0.527 104.2-134.0 -85.4 -4.4 -9.1 9.3 4.4 47 48 A N < + 0 0 50 -3,-2.6 2,-0.3 -7,-0.3 -6,-0.2 0.897 60.6 123.0 57.4 45.2 -10.9 10.4 7.6 48 49 A Q - 0 0 94 -8,-0.3 -1,-0.2 2,-0.1 -2,-0.1 -0.898 53.7 -85.3-130.3 159.2 -7.8 10.2 9.8 49 50 A V S S+ 0 0 13 -2,-0.3 -37,-0.2 -3,-0.1 -38,-0.2 -0.808 83.4 62.8-100.1 154.1 -5.7 12.3 12.1 50 51 A P + 0 0 5 0, 0.0 11,-0.7 0, 0.0 2,-0.4 0.464 57.7 161.0 -86.6 159.1 -3.5 14.2 12.0 51 52 A V E -BC 4 60A 0 -47,-1.4 -47,-3.1 9,-0.2 2,-0.5 -0.991 22.1-154.1-129.7 139.4 -4.8 17.1 9.9 52 53 A L E -BC 3 59A 3 7,-2.9 7,-2.9 -2,-0.4 2,-0.5 -0.978 9.4-171.6-113.4 134.4 -3.2 20.6 10.0 53 54 A V E +BC 2 58A 31 -51,-2.7 -51,-2.9 -2,-0.5 2,-0.4 -0.985 12.0 167.8-120.4 129.0 -5.2 23.7 9.2 54 55 A E E > - C 0 57A 20 3,-2.5 3,-2.6 -2,-0.5 2,-0.1 -0.893 67.9 -58.2-138.4 112.1 -3.7 27.1 8.7 55 56 A R T 3 S- 0 0 219 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 -0.360 123.5 -12.7 51.7-122.9 -6.1 29.7 7.2 56 57 A D T 3 S+ 0 0 151 -3,-0.1 2,-0.5 -2,-0.1 -1,-0.3 0.443 116.0 100.4 -87.0 -2.3 -7.2 28.3 3.9 57 58 A L E < -C 54 0A 50 -3,-2.6 -3,-2.5 2,-0.0 2,-0.5 -0.758 47.9-178.4 -86.7 128.3 -4.5 25.5 3.8 58 59 A V E +C 53 0A 65 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.986 6.7 175.6-123.9 121.4 -5.6 22.0 4.9 59 60 A L E +C 52 0A 34 -7,-2.9 -7,-2.9 -2,-0.5 2,-0.3 -0.961 9.0 179.4-122.4 144.5 -3.0 19.2 5.0 60 61 A H E +C 51 0A 47 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.756 46.8 77.2-124.9-178.0 -3.1 15.6 6.0 61 62 A E S >> S- 0 0 82 -11,-0.7 4,-2.6 -2,-0.3 3,-1.0 0.826 73.3-124.9 74.5 105.3 -0.4 12.9 6.0 62 63 A S H 3> S+ 0 0 3 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.831 106.5 48.7 -48.6 -44.1 1.9 13.4 8.9 63 64 A N H 3> S+ 0 0 22 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.833 112.9 48.7 -72.3 -26.1 5.2 13.6 7.0 64 65 A I H <> S+ 0 0 94 -3,-1.0 4,-2.4 2,-0.2 -2,-0.2 0.910 110.6 50.7 -75.5 -42.4 3.7 16.1 4.5 65 66 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.942 111.0 50.5 -55.9 -43.2 2.4 18.2 7.4 66 67 A N H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.883 106.9 52.4 -70.6 -36.2 5.8 18.1 8.9 67 68 A E H X S+ 0 0 44 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.918 111.0 49.3 -56.5 -47.1 7.6 19.2 5.7 68 69 A Y H X S+ 0 0 58 -4,-2.4 4,-2.9 1,-0.2 3,-0.4 0.955 110.2 49.0 -58.1 -50.5 5.2 22.1 5.6 69 70 A I H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.3 -1,-0.2 0.904 109.7 52.8 -58.3 -41.3 5.9 23.1 9.2 70 71 A D H < S+ 0 0 13 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.852 115.9 39.4 -63.2 -35.3 9.7 22.9 8.6 71 72 A E H < S+ 0 0 128 -4,-1.8 -2,-0.2 -3,-0.4 -1,-0.2 0.833 114.8 52.8 -81.5 -32.4 9.4 25.2 5.6 72 73 A R H < S+ 0 0 101 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.826 120.2 31.5 -75.4 -34.8 6.8 27.5 7.1 73 74 A F S < S- 0 0 25 -4,-2.3 -1,-0.3 -5,-0.2 -49,-0.1 -0.846 79.7-174.1-122.6 85.6 8.9 28.1 10.3 74 75 A P + 0 0 68 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.841 44.7 99.4 -58.2 -39.6 12.4 27.9 9.0 75 76 A H S S+ 0 0 136 1,-0.2 2,-0.1 2,-0.1 3,-0.0 -0.853 78.7 29.0-112.3 132.2 14.3 28.1 12.2 76 77 A P S S- 0 0 66 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 0.471 95.7-136.5 -76.7 141.7 15.5 25.9 13.7 77 78 A Q - 0 0 131 1,-0.1 -2,-0.1 -2,-0.1 -6,-0.1 -0.411 15.6-166.5 -66.5 129.2 15.9 23.8 10.5 78 79 A L S S+ 0 0 6 -2,-0.2 68,-2.8 -4,-0.1 69,-0.3 0.382 71.5 56.8 -99.3 6.3 14.9 20.2 10.9 79 80 A M S S- 0 0 11 66,-0.2 7,-0.1 67,-0.1 65,-0.1 -0.969 89.2-105.6-128.6 154.1 16.5 19.1 7.6 80 81 A P - 0 0 35 0, 0.0 -2,-0.1 0, 0.0 9,-0.0 -0.264 24.3-132.3 -62.1 158.5 20.1 19.4 6.3 81 82 A G S S+ 0 0 66 -4,-0.1 3,-0.0 4,-0.0 -2,-0.0 0.675 78.0 99.0 -81.5 -22.0 20.8 22.0 3.6 82 83 A D S > S- 0 0 82 1,-0.2 4,-2.6 2,-0.0 5,-0.3 -0.535 70.0-143.3 -76.9 122.7 22.7 19.7 1.4 83 84 A P H > S+ 0 0 101 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.847 101.0 56.3 -53.4 -29.5 20.5 18.3 -1.5 84 85 A V H > S+ 0 0 78 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.962 110.0 41.2 -66.9 -51.2 22.4 15.0 -1.2 85 86 A M H > S+ 0 0 46 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.866 114.1 54.5 -65.6 -32.1 21.6 14.5 2.5 86 87 A R H X S+ 0 0 57 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.904 110.0 46.6 -68.1 -39.9 18.0 15.7 1.9 87 88 A G H X S+ 0 0 34 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.939 112.1 49.1 -67.4 -44.4 17.5 13.2 -0.8 88 89 A R H X S+ 0 0 151 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.910 113.6 48.6 -57.9 -44.1 19.0 10.4 1.3 89 90 A G H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.911 107.9 52.5 -65.7 -41.4 16.7 11.5 4.2 90 91 A R H X S+ 0 0 107 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.880 110.5 49.4 -61.9 -35.2 13.6 11.6 2.1 91 92 A L H X S+ 0 0 103 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.911 108.2 52.2 -70.6 -38.5 14.3 8.1 0.9 92 93 A V H X S+ 0 0 53 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.951 110.4 49.9 -59.3 -41.8 14.9 6.9 4.5 93 94 A L H X S+ 0 0 11 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.915 110.7 49.3 -60.5 -46.2 11.4 8.4 5.3 94 95 A Y H X S+ 0 0 138 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.945 111.5 48.2 -62.1 -47.1 9.8 6.7 2.4 95 96 A R H X S+ 0 0 133 -4,-2.8 4,-2.2 1,-0.2 5,-0.3 0.881 109.7 52.6 -64.5 -36.4 11.3 3.3 3.3 96 97 A M H X>S+ 0 0 11 -4,-2.7 5,-2.8 1,-0.2 4,-2.1 0.909 109.9 49.8 -62.3 -37.9 10.2 3.7 7.0 97 98 A E H <5S+ 0 0 38 -4,-2.2 5,-0.5 -5,-0.2 -2,-0.2 0.918 118.1 38.4 -64.7 -40.9 6.7 4.4 5.8 98 99 A K H <5S+ 0 0 127 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.759 129.0 28.7 -83.0 -24.6 6.7 1.4 3.6 99 100 A E H <5S+ 0 0 79 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.548 133.9 17.5-117.3 -15.2 8.6 -1.1 5.8 100 101 A L T X5S+ 0 0 2 -4,-2.1 4,-1.6 -5,-0.3 3,-0.5 0.648 121.6 47.8-120.9 -51.4 7.9 -0.0 9.4 101 102 A F H > S+ 0 0 58 -5,-0.5 4,-1.2 -6,-0.4 -1,-0.3 0.922 106.6 45.2 -62.4 -40.5 2.7 0.0 7.5 103 104 A H H > S+ 0 0 45 -3,-0.5 4,-2.2 1,-0.2 -2,-0.2 0.884 107.3 58.1 -69.6 -36.8 3.0 -2.5 10.4 104 105 A V H X S+ 0 0 0 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.915 102.8 54.5 -57.9 -42.5 2.3 0.3 12.9 105 106 A Q H X S+ 0 0 95 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.859 106.4 51.3 -61.0 -35.2 -1.0 0.9 11.1 106 107 A V H >< S+ 0 0 44 -4,-1.2 3,-0.9 1,-0.2 6,-0.3 0.928 109.8 48.6 -64.5 -43.3 -1.9 -2.8 11.6 107 108 A L H 3< S+ 0 0 21 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.796 113.0 49.8 -66.3 -28.9 -1.1 -2.6 15.3 108 109 A E H 3< S+ 0 0 47 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.595 88.4 95.9 -83.7 -12.1 -3.3 0.6 15.5 109 110 A N X< - 0 0 74 -3,-0.9 3,-1.9 -4,-0.7 8,-0.1 -0.721 58.7-161.9 -85.8 111.4 -6.2 -1.0 13.7 110 111 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.771 91.7 55.2 -62.0 -25.7 -8.7 -2.3 16.2 111 112 A A T 3 S+ 0 0 87 -3,-0.1 2,-0.2 2,-0.0 -2,-0.0 0.432 81.9 111.2 -87.5 -3.3 -10.2 -4.4 13.5 112 113 A A S < S- 0 0 10 -3,-1.9 -6,-0.0 -6,-0.3 5,-0.0 -0.500 74.7-105.3 -76.7 146.4 -7.0 -6.2 12.5 113 114 A A > - 0 0 44 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.252 21.2-119.5 -64.5 151.7 -6.8 -9.9 13.3 114 115 A N H > S+ 0 0 140 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.926 117.4 53.0 -56.1 -43.0 -4.6 -11.1 16.1 115 116 A K H > S+ 0 0 160 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.907 108.6 48.8 -59.8 -43.8 -2.6 -13.1 13.6 116 117 A E H > S+ 0 0 100 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.893 111.9 49.4 -61.9 -40.5 -2.0 -9.9 11.5 117 118 A Q H X S+ 0 0 31 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.894 108.0 53.2 -72.0 -34.1 -1.0 -8.0 14.5 118 119 A A H X S+ 0 0 48 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.927 109.9 48.2 -63.5 -44.7 1.5 -10.7 15.6 119 120 A K H X S+ 0 0 141 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.910 112.3 50.0 -60.1 -41.8 3.1 -10.6 12.1 120 121 A A H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.907 110.2 48.8 -63.0 -44.9 3.3 -6.8 12.3 121 122 A R H X S+ 0 0 75 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.923 112.9 48.8 -61.2 -44.0 4.9 -6.8 15.8 122 123 A E H X S+ 0 0 121 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.918 110.3 50.7 -60.9 -45.6 7.4 -9.4 14.6 123 124 A A H X S+ 0 0 28 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.872 108.7 51.5 -65.7 -34.0 8.2 -7.4 11.4 124 125 A I H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.949 110.5 48.1 -68.6 -42.7 8.8 -4.2 13.4 125 126 A G H X S+ 0 0 4 -4,-2.2 4,-2.0 1,-0.2 41,-0.3 0.909 114.9 45.6 -62.6 -41.5 11.2 -5.9 15.8 126 127 A N H X S+ 0 0 89 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.920 114.3 48.4 -67.5 -44.5 13.1 -7.5 12.9 127 128 A G H X S+ 0 0 19 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.904 113.3 45.6 -61.1 -46.7 13.2 -4.2 10.9 128 129 A L H X S+ 0 0 1 -4,-2.7 4,-1.4 2,-0.2 -1,-0.2 0.870 110.3 55.3 -66.7 -37.8 14.4 -2.1 13.8 129 130 A T H < S+ 0 0 26 -4,-2.0 3,-0.3 -5,-0.3 -2,-0.2 0.910 110.0 46.1 -61.8 -40.2 17.0 -4.7 14.8 130 131 A M H < S+ 0 0 148 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.855 112.6 50.0 -74.3 -31.6 18.4 -4.6 11.3 131 132 A L H < S+ 0 0 78 -4,-1.8 3,-0.5 1,-0.2 -1,-0.2 0.691 87.0 90.0 -73.5 -21.1 18.4 -0.8 11.2 132 133 A S S < S+ 0 0 12 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.1 0.843 83.6 49.9 -52.9 -44.8 20.2 -0.6 14.6 133 134 A P 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.917 360.0 360.0 -59.9 -43.7 23.8 -0.5 13.2 134 135 A S 0 0 107 -3,-0.5 -2,-0.2 -4,-0.4 -3,-0.1 0.914 360.0 360.0 -78.0 360.0 23.2 2.2 10.6 135 ! 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 0.0 136 139 A S 0 0 121 0, 0.0 6,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 160.6 26.1 8.2 14.3 137 140 A K + 0 0 104 3,-0.0 2,-0.2 41,-0.0 5,-0.2 0.869 360.0 20.5 -65.9 -40.2 24.3 10.2 17.0 138 141 A Y B > S-D 141 0B 24 3,-2.5 3,-0.9 6,-0.0 5,-0.1 -0.768 96.9 -93.2-125.7 173.9 21.2 10.7 15.0 139 142 A I T 3 S+ 0 0 51 1,-0.3 5,-0.1 -2,-0.2 3,-0.1 0.869 123.0 34.1 -60.9 -38.5 19.7 8.8 12.0 140 143 A L T 3 S- 0 0 35 3,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.504 128.4 -74.7 -94.5 -1.8 21.3 11.1 9.3 141 144 A G B < S-D 138 0B 16 -3,-0.9 -3,-2.5 2,-0.1 -1,-0.2 -1.000 85.4 -23.3 144.3-147.3 24.5 11.9 11.1 142 145 A E S S+ 0 0 152 -2,-0.4 2,-0.5 -5,-0.2 -1,-0.1 0.595 113.3 78.4 -86.1 -1.1 25.5 14.1 14.0 143 146 A D S S- 0 0 117 -5,-0.1 -3,-0.4 -65,-0.0 -2,-0.1 -0.891 81.4-119.8-112.4 131.6 22.5 16.4 13.6 144 147 A F + 0 0 26 -2,-0.5 2,-0.3 -6,-0.1 -2,-0.1 -0.330 45.1 172.1 -56.9 139.7 18.9 15.8 14.8 145 148 A S >> - 0 0 2 -4,-0.1 4,-1.7 -66,-0.0 3,-0.7 -0.879 51.0 -88.3-147.1 176.4 16.5 15.9 11.9 146 149 A M H 3> S+ 0 0 4 -68,-2.8 4,-2.4 -2,-0.3 5,-0.1 0.743 120.3 65.9 -60.2 -24.2 12.9 15.4 10.7 147 150 A I H 3> S+ 0 0 0 -69,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.926 101.6 46.9 -66.2 -40.4 13.9 11.8 10.1 148 151 A D H <> S+ 0 0 0 -3,-0.7 4,-2.1 1,-0.2 -2,-0.2 0.919 110.3 54.7 -61.9 -40.3 14.4 11.3 13.9 149 152 A V H < S+ 0 0 0 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.929 105.7 51.2 -59.1 -46.0 11.1 13.0 14.4 150 153 A A H < S+ 0 0 0 -4,-2.4 4,-0.3 1,-0.2 -1,-0.2 0.862 116.3 40.0 -65.2 -35.4 9.3 10.6 12.1 151 154 A L H >X S+ 0 0 10 -4,-1.5 4,-1.7 1,-0.2 3,-1.3 0.794 94.5 83.3 -82.8 -25.8 10.7 7.5 13.8 152 155 A A H 3X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.3 5,-0.2 0.803 84.0 56.2 -57.6 -42.8 10.4 8.6 17.5 153 156 A P H 3> S+ 0 0 0 0, 0.0 4,-0.9 0, 0.0 -1,-0.3 0.837 108.2 49.9 -61.6 -30.0 6.7 7.8 18.1 154 157 A L H X4 S+ 0 0 0 -3,-1.3 3,-0.7 -4,-0.3 4,-0.2 0.943 110.7 47.8 -69.4 -45.8 7.4 4.2 17.1 155 158 A L H >< S+ 0 0 6 -4,-1.7 3,-1.3 1,-0.3 4,-0.3 0.883 108.1 55.7 -63.4 -33.8 10.4 3.9 19.4 156 159 A W H 3< S+ 0 0 10 -4,-2.4 3,-0.4 1,-0.3 4,-0.3 0.841 109.4 49.7 -61.3 -31.9 8.4 5.4 22.3 157 160 A R T S+ 0 0 17 -3,-1.3 5,-2.5 1,-0.2 4,-0.4 0.921 87.7 41.3 -62.2 -40.9 8.0 -0.5 21.7 159 162 A D T >45S+ 0 0 110 -3,-0.4 3,-1.4 -4,-0.3 -1,-0.2 0.942 114.9 51.8 -65.6 -46.2 6.8 -1.5 25.2 160 163 A H T 345S+ 0 0 94 -4,-0.3 -2,-0.2 1,-0.3 -1,-0.2 0.902 114.7 42.9 -54.5 -45.3 3.2 -0.6 24.3 161 164 A Y T 3<5S- 0 0 8 -4,-3.1 -1,-0.3 -7,-0.2 -2,-0.2 0.442 109.3-124.6 -80.6 -2.6 3.3 -2.7 21.1 162 165 A D T < 5 + 0 0 102 -3,-1.4 2,-0.5 -4,-0.4 -3,-0.2 0.836 50.0 166.8 58.0 35.6 5.2 -5.6 22.9 163 166 A V < - 0 0 16 -5,-2.5 2,-0.5 -6,-0.2 -1,-0.2 -0.701 21.3-158.3 -83.9 128.0 8.0 -5.3 20.3 164 167 A K - 0 0 174 -2,-0.5 2,-0.3 -43,-0.1 -5,-0.0 -0.929 6.6-159.3-109.4 124.8 11.0 -7.3 21.3 165 168 A L - 0 0 35 -2,-0.5 -39,-0.1 1,-0.1 -40,-0.1 -0.771 25.0-100.3-101.3 154.3 14.4 -6.3 19.8 166 169 A G > - 0 0 34 -41,-0.3 3,-2.1 -2,-0.3 -1,-0.1 -0.232 33.7-112.2 -61.1 155.6 17.6 -8.4 19.5 167 170 A K G > S+ 0 0 205 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.773 116.8 69.6 -62.2 -21.9 20.4 -7.7 22.0 168 171 A S G 3 S+ 0 0 82 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.636 85.2 71.2 -68.4 -14.7 22.3 -6.3 19.0 169 172 A A G <> + 0 0 0 -3,-2.1 4,-1.8 1,-0.2 3,-0.4 0.252 59.0 111.6 -90.3 12.5 19.9 -3.4 19.0 170 173 A A H <> S+ 0 0 60 -3,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.899 74.7 57.2 -49.1 -41.7 21.3 -1.9 22.2 171 174 A P H > S+ 0 0 80 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.890 104.5 51.1 -60.8 -39.7 22.6 1.1 20.1 172 175 A L H > S+ 0 0 15 -3,-0.4 4,-2.6 1,-0.2 -2,-0.2 0.879 110.3 49.7 -60.6 -40.1 19.1 1.8 18.7 173 176 A L H X S+ 0 0 76 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.888 109.3 50.3 -71.2 -34.0 17.7 1.8 22.3 174 177 A K H X S+ 0 0 148 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.930 111.8 49.5 -67.2 -45.0 20.5 4.2 23.5 175 178 A Y H X S+ 0 0 16 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.919 107.2 54.2 -53.5 -47.1 19.6 6.5 20.6 176 179 A A H X S+ 0 0 2 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.914 105.2 54.1 -59.8 -44.2 15.9 6.3 21.4 177 180 A E H X S+ 0 0 67 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.874 105.9 52.9 -57.1 -37.1 16.7 7.5 25.0 178 181 A R H < S+ 0 0 66 -4,-1.7 3,-0.4 2,-0.2 4,-0.3 0.926 110.0 47.6 -63.4 -43.2 18.6 10.5 23.6 179 182 A I H >< S+ 0 0 0 -4,-2.1 3,-1.8 1,-0.2 6,-0.2 0.920 109.8 53.0 -61.1 -42.3 15.6 11.5 21.5 180 183 A F H 3< S+ 0 0 8 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.710 100.7 61.7 -73.9 -15.9 13.2 11.0 24.4 181 184 A Q T 3< S+ 0 0 145 -4,-1.2 -1,-0.3 -3,-0.4 2,-0.2 0.517 77.2 113.8 -80.9 -7.5 15.3 13.4 26.6 182 185 A R S X> S- 0 0 65 -3,-1.8 4,-2.1 -4,-0.3 3,-0.7 -0.467 73.1-130.4 -69.8 135.8 14.7 16.3 24.2 183 186 A E H 3> S+ 0 0 157 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.882 107.2 49.0 -50.0 -43.4 12.6 19.0 25.9 184 187 A A H 3> S+ 0 0 6 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.797 105.7 57.3 -75.6 -25.2 10.2 19.2 22.9 185 188 A F H <> S+ 0 0 0 -3,-0.7 4,-1.0 -6,-0.2 -1,-0.2 0.956 109.6 45.1 -65.3 -47.1 9.8 15.4 22.9 186 189 A I H >< S+ 0 0 77 -4,-2.1 3,-0.9 1,-0.2 -2,-0.2 0.923 112.8 51.3 -59.3 -46.9 8.6 15.6 26.5 187 190 A E H 3< S+ 0 0 94 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.845 106.4 55.4 -58.7 -37.3 6.3 18.6 25.8 188 191 A A H 3< S+ 0 0 2 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.707 84.2 101.9 -72.9 -19.0 4.8 16.8 22.8 189 192 A L << - 0 0 14 -4,-1.0 -182,-0.0 -3,-0.9 -3,-0.0 -0.417 65.3-140.6 -67.8 135.2 3.6 13.7 24.8 190 193 A T > - 0 0 15 -183,-0.3 4,-2.5 -2,-0.2 5,-0.2 -0.496 29.7-104.8 -79.4 166.4 0.0 13.5 25.7 191 194 A P H > S+ 0 0 114 0, 0.0 4,-1.2 0, 0.0 -1,-0.1 0.891 124.4 54.1 -59.0 -31.9 -0.9 12.2 29.2 192 195 A A H 4 S+ 0 0 32 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.919 108.1 47.9 -68.8 -39.1 -2.0 9.0 27.5 193 196 A E H >4 S+ 0 0 0 -186,-0.4 3,-1.7 1,-0.2 4,-0.3 0.879 104.6 60.1 -71.9 -30.6 1.3 8.6 25.8 194 197 A K H >< S+ 0 0 112 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.843 97.5 61.3 -61.2 -31.3 3.1 9.2 29.1 195 198 A A T 3< S+ 0 0 90 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.602 89.0 73.9 -66.5 -13.8 1.3 6.1 30.3 196 199 A M T < S- 0 0 19 -3,-1.7 2,-0.3 -4,-0.3 -1,-0.2 0.658 114.2 -24.5 -78.7 -18.5 3.0 4.0 27.6 197 200 A R < 0 0 66 -3,-1.1 -1,-0.2 -4,-0.3 -41,-0.0 -0.938 360.0 360.0-179.6 169.2 6.5 4.0 29.4 198 201 A K 0 0 231 -2,-0.3 -1,-0.0 -3,-0.1 -4,-0.0 0.667 360.0 360.0 -80.8 360.0 8.7 5.9 31.8