==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION 01-NOV-11 4A69 . COMPND 2 MOLECULE: HISTONE DEACETYLASE 3,; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.J.WATSON,L.FAIRALL,G.M.SANTOS,J.W.R.SCHWABE . 875 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33840.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 597 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 82 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 2.1 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 59 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 285 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.0 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 2 0 4 2 0 4 2 3 2 3 0 2 1 0 1 2 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 4 4 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 . 9 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 2 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 A 0 0 149 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -79.3 52.0 39.5 -1.0 2 3 A K - 0 0 61 1,-0.1 2,-0.5 121,-0.1 120,-0.0 -0.557 360.0-134.5 -77.2 130.6 51.4 40.7 2.6 3 4 A T - 0 0 60 -2,-0.3 120,-2.7 41,-0.1 121,-1.6 -0.744 21.9-162.4 -82.8 124.4 50.5 38.0 5.2 4 5 A V E -a 124 0A 4 -2,-0.5 41,-2.9 39,-0.4 2,-0.4 -0.944 4.6-160.1-114.6 118.7 47.6 39.3 7.3 5 6 A A E -ab 125 45A 0 119,-2.8 121,-2.1 -2,-0.6 2,-0.4 -0.805 9.3-169.9 -94.0 138.8 46.8 37.6 10.7 6 7 A Y E -ab 126 46A 3 39,-2.6 41,-2.2 -2,-0.4 2,-0.7 -0.997 14.5-142.6-133.2 125.2 43.4 38.2 12.1 7 8 A F E - b 0 47A 3 119,-2.4 2,-0.6 -2,-0.4 121,-0.3 -0.820 18.8-176.6 -96.2 113.6 42.3 37.2 15.5 8 9 A Y - 0 0 8 39,-2.2 -2,-0.0 -2,-0.7 119,-0.0 -0.931 4.6-180.0-113.4 107.6 38.8 36.0 15.7 9 10 A D > - 0 0 6 -2,-0.6 3,-0.8 39,-0.2 4,-0.4 -0.928 14.3-161.8-106.3 108.5 37.5 35.1 19.2 10 11 A P T 3 S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.644 91.2 44.8 -64.1 -12.1 33.9 33.9 19.0 11 12 A D T > S+ 0 0 34 1,-0.1 3,-1.5 2,-0.1 18,-0.1 0.560 85.4 86.2-105.9 -17.2 33.5 34.6 22.8 12 13 A V T < S+ 0 0 3 -3,-0.8 -1,-0.1 1,-0.3 3,-0.1 0.755 90.0 52.4 -66.5 -21.1 35.0 38.1 23.2 13 14 A G T 3 S+ 0 0 3 -4,-0.4 2,-1.5 1,-0.2 -1,-0.3 0.572 82.6 91.0 -88.8 -9.2 31.8 39.8 22.3 14 15 A N < + 0 0 12 -3,-1.5 2,-0.3 11,-0.1 786,-0.2 -0.354 67.3 93.8 -92.0 59.3 29.5 38.0 24.8 15 16 A F - 0 0 9 -2,-1.5 11,-0.4 785,-0.1 2,-0.4 -0.938 54.7-155.5-140.1 158.7 29.8 40.5 27.6 16 17 A H - 0 0 11 81,-0.4 8,-0.1 -2,-0.3 3,-0.1 -0.960 10.4-152.7-143.5 122.4 27.8 43.5 28.8 17 18 A Y - 0 0 5 6,-0.7 2,-0.2 -2,-0.4 7,-0.1 0.665 60.8 -84.5 -68.5 -19.2 29.2 46.4 30.9 18 19 A G > - 0 0 23 3,-0.2 3,-1.8 5,-0.1 -1,-0.2 -0.494 59.4 -45.6 129.3 158.8 25.8 47.2 32.4 19 20 A A T 3 S+ 0 0 29 1,-0.3 763,-0.0 762,-0.2 -3,-0.0 -0.341 125.2 12.3 -60.6 130.3 22.6 49.2 31.7 20 21 A G T 3 S+ 0 0 22 1,-0.2 -1,-0.3 -2,-0.1 466,-0.1 0.246 91.0 130.9 88.5 -16.4 23.5 52.7 30.4 21 22 A H < - 0 0 15 -3,-1.8 -1,-0.2 1,-0.1 -3,-0.2 -0.622 50.8-149.1 -78.9 126.8 27.1 52.0 29.8 22 23 A P S S+ 0 0 4 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.746 72.1 93.6 -65.2 -28.8 28.2 53.1 26.3 23 24 A M - 0 0 5 1,-0.0 -6,-0.7 2,-0.0 -5,-0.1 -0.591 54.5-176.9 -71.5 119.0 30.9 50.4 25.9 24 25 A K > - 0 0 21 -2,-0.5 3,-2.1 272,-0.4 4,-0.3 -0.907 16.6-168.6-121.3 96.9 29.3 47.4 24.0 25 26 A P T >> S+ 0 0 1 0, 0.0 3,-2.2 0, 0.0 4,-0.5 0.799 83.5 73.6 -54.5 -26.6 31.7 44.4 23.6 26 27 A H H 3> S+ 0 0 0 -11,-0.4 4,-1.7 1,-0.3 5,-0.1 0.610 74.0 80.2 -68.4 -9.2 29.1 42.8 21.2 27 28 A R H <> S+ 0 0 7 -3,-2.1 4,-1.8 1,-0.2 -1,-0.3 0.807 88.5 58.0 -60.0 -28.6 30.2 45.4 18.6 28 29 A L H <> S+ 0 0 2 -3,-2.2 4,-2.5 -4,-0.3 -1,-0.2 0.906 102.2 52.8 -67.6 -41.1 33.1 42.9 18.1 29 30 A A H X S+ 0 0 17 -4,-0.5 4,-2.6 2,-0.2 -2,-0.2 0.902 109.4 48.4 -58.3 -41.5 30.6 40.1 17.3 30 31 A L H X S+ 0 0 1 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.904 110.7 51.8 -65.4 -40.3 28.9 42.4 14.6 31 32 A T H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.929 111.9 44.9 -61.1 -52.6 32.3 43.2 13.2 32 33 A H H X S+ 0 0 8 -4,-2.5 4,-2.4 1,-0.2 5,-0.3 0.901 109.6 57.1 -57.7 -45.6 33.3 39.5 12.9 33 34 A S H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.941 112.8 39.4 -51.5 -50.2 30.0 38.7 11.5 34 35 A L H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 6,-0.2 0.917 112.5 55.8 -69.9 -43.2 30.5 41.2 8.6 35 36 A V H <>S+ 0 0 1 -4,-2.8 5,-1.6 1,-0.2 6,-0.5 0.877 114.1 41.1 -54.1 -41.4 34.1 40.4 8.1 36 37 A L H ><5S+ 0 0 4 -4,-2.4 3,-1.7 3,-0.2 -2,-0.2 0.901 112.4 52.2 -76.3 -43.0 33.2 36.7 7.6 37 38 A H H 3<5S+ 0 0 59 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.745 106.2 55.6 -68.2 -23.6 30.1 37.2 5.4 38 39 A Y T 3<5S- 0 0 32 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.447 114.0-122.0 -80.4 -3.0 32.1 39.4 3.1 39 40 A G T X 5 + 0 0 14 -3,-1.7 3,-1.6 -5,-0.1 4,-0.2 0.615 67.7 139.1 70.5 16.1 34.6 36.5 2.7 40 41 A L G > < + 0 0 1 -5,-1.6 3,-2.1 1,-0.3 -4,-0.2 0.767 57.9 73.9 -65.2 -26.0 37.6 38.5 3.9 41 42 A Y G > S+ 0 0 49 -6,-0.5 3,-2.1 1,-0.3 -1,-0.3 0.791 80.9 73.6 -54.2 -30.0 38.9 35.5 5.9 42 43 A K G < S+ 0 0 156 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.679 100.3 43.7 -59.6 -18.3 39.9 34.1 2.5 43 44 A K G < S+ 0 0 96 -3,-2.1 -39,-0.4 -4,-0.2 2,-0.3 0.284 111.8 63.1-108.6 9.4 42.8 36.6 2.4 44 45 A M S < S- 0 0 16 -3,-2.1 2,-0.7 -4,-0.1 -39,-0.2 -0.900 78.1-119.2-134.7 158.0 43.9 36.2 6.1 45 46 A I E -b 5 0A 72 -41,-2.9 -39,-2.6 -2,-0.3 2,-0.6 -0.903 39.5-153.7 -96.0 115.2 45.3 33.7 8.5 46 47 A V E -b 6 0A 3 -2,-0.7 703,-3.4 703,-0.5 2,-0.4 -0.835 12.5-170.7-104.4 120.5 42.6 33.5 11.1 47 48 A F E -bC 7 748A 14 -41,-2.2 -39,-2.2 -2,-0.6 701,-0.2 -0.868 28.4-134.7-110.6 137.9 43.5 32.5 14.7 48 49 A K - 0 0 57 699,-2.9 -39,-0.2 -2,-0.4 2,-0.1 -0.823 55.7-116.0 -77.4 120.4 41.4 31.6 17.7 49 50 A P - 0 0 8 0, 0.0 60,-0.2 0, 0.0 59,-0.1 -0.312 10.2-108.8 -84.9 150.1 43.4 33.8 20.1 50 51 A Y - 0 0 106 58,-0.3 2,-0.5 59,-0.1 62,-0.2 -0.225 32.3-133.2 -45.6 142.1 45.6 33.2 23.1 51 52 A Q - 0 0 83 57,-0.2 2,-0.2 56,-0.1 54,-0.2 -0.937 20.5-125.2-107.3 130.5 44.2 34.4 26.4 52 53 A A - 0 0 2 52,-2.4 2,-0.2 -2,-0.5 56,-0.1 -0.505 19.9-150.4 -78.1 139.6 46.5 36.5 28.7 53 54 A S > - 0 0 50 -2,-0.2 4,-2.0 1,-0.1 3,-0.3 -0.528 35.6 -97.6 -95.6 170.4 47.2 35.5 32.4 54 55 A Q H > S+ 0 0 42 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.841 125.0 60.9 -51.3 -35.7 48.0 37.7 35.4 55 56 A H H 4 S+ 0 0 154 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.943 106.9 43.5 -60.5 -47.8 51.6 36.8 34.6 56 57 A D H >4 S+ 0 0 19 -3,-0.3 3,-1.1 1,-0.2 -1,-0.2 0.897 116.1 48.3 -57.7 -46.0 51.4 38.4 31.2 57 58 A M H >X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.3 3,-1.6 0.848 101.1 63.3 -69.2 -37.8 49.5 41.4 32.6 58 59 A C T 3< S+ 0 0 45 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.261 75.3 87.8 -79.3 11.4 51.8 42.1 35.4 59 60 A R T <4 S+ 0 0 84 -3,-1.1 -1,-0.3 -5,-0.1 -2,-0.1 0.567 119.0 4.6 -73.2 -15.0 54.7 42.9 33.0 60 61 A F T <4 S+ 0 0 28 -3,-1.6 -2,-0.2 1,-0.2 -3,-0.1 0.505 123.2 68.8-129.3 -55.1 53.1 46.4 33.3 61 62 A H S < S- 0 0 4 -4,-2.2 77,-0.2 1,-0.1 -1,-0.2 -0.303 85.7 -99.1 -74.7 155.4 50.3 46.4 35.8 62 63 A S > - 0 0 21 75,-1.9 4,-2.0 1,-0.1 5,-0.2 -0.361 24.5-123.6 -70.2 151.6 50.7 46.0 39.6 63 64 A E H > S+ 0 0 142 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.889 110.5 48.4 -62.6 -44.8 50.1 42.7 41.3 64 65 A D H > S+ 0 0 91 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.862 109.5 53.1 -66.8 -36.1 47.4 44.1 43.7 65 66 A Y H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.959 113.5 41.5 -62.9 -51.2 45.5 45.8 40.9 66 67 A I H X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.888 111.9 57.1 -64.3 -39.6 45.2 42.7 38.7 67 68 A D H X S+ 0 0 61 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.888 106.8 49.4 -53.2 -45.2 44.5 40.7 41.9 68 69 A F H X S+ 0 0 8 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.900 105.3 56.4 -65.3 -40.6 41.5 43.0 42.5 69 70 A L H < S+ 0 0 3 -4,-2.0 31,-0.3 1,-0.2 -1,-0.2 0.818 111.9 43.8 -62.1 -30.2 40.2 42.6 38.9 70 71 A Q H < S+ 0 0 86 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.865 118.1 44.4 -77.3 -39.1 40.1 38.8 39.5 71 72 A R H < S+ 0 0 157 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.875 91.5 87.0 -76.6 -43.1 38.5 39.0 43.0 72 73 A V < + 0 0 12 -4,-2.8 27,-0.1 -5,-0.1 5,-0.0 -0.321 51.6 169.5 -69.2 137.3 35.8 41.7 42.6 73 74 A S >> - 0 0 32 22,-0.1 3,-1.2 1,-0.1 4,-0.7 -0.961 49.2-105.0-141.5 161.3 32.3 40.5 41.4 74 75 A P T 34 S+ 0 0 58 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.837 120.7 49.5 -55.1 -30.8 28.9 42.0 41.2 75 76 A T T 34 S+ 0 0 121 1,-0.2 3,-0.1 2,-0.1 -3,-0.0 0.608 113.9 41.3 -86.7 -11.7 27.8 40.0 44.2 76 77 A N T X4 S+ 0 0 36 -3,-1.2 3,-1.4 1,-0.1 -1,-0.2 0.325 77.0 108.9-117.7 9.8 30.8 40.9 46.6 77 78 A M G >< + 0 0 59 -4,-0.7 3,-2.3 -3,-0.3 7,-0.2 0.728 62.9 73.5 -59.5 -33.1 31.2 44.6 45.9 78 79 A Q G > S+ 0 0 138 1,-0.3 3,-0.5 2,-0.2 -1,-0.3 0.771 98.7 48.6 -54.4 -30.8 29.9 45.8 49.3 79 80 A G G < S+ 0 0 69 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.362 105.9 58.8 -92.3 4.5 33.1 44.6 51.0 80 81 A F G <> + 0 0 32 -3,-2.3 4,-2.9 1,-0.1 5,-0.2 0.050 61.5 126.0-122.2 22.9 35.4 46.3 48.5 81 82 A T H <> S+ 0 0 100 -3,-0.5 4,-1.6 1,-0.2 5,-0.1 0.885 79.0 42.8 -52.4 -49.7 34.3 49.9 48.9 82 83 A K H > S+ 0 0 162 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.868 114.5 50.9 -66.7 -37.4 37.8 51.2 49.5 83 84 A S H > S+ 0 0 39 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.896 105.9 55.1 -68.8 -41.5 39.4 49.0 46.8 84 85 A L H X>S+ 0 0 23 -4,-2.9 5,-2.7 1,-0.2 4,-0.7 0.929 112.6 43.6 -54.7 -46.5 36.9 50.2 44.2 85 86 A N H <5S+ 0 0 126 -4,-1.6 3,-0.2 -5,-0.2 -2,-0.2 0.883 114.9 49.0 -66.0 -40.7 37.9 53.8 45.0 86 87 A A H <5S+ 0 0 58 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.867 119.1 36.9 -69.4 -38.5 41.6 53.0 45.1 87 88 A F H <5S- 0 0 25 -4,-2.9 53,-3.0 -5,-0.1 -1,-0.2 0.443 110.1-119.7 -95.8 0.1 41.6 51.1 41.8 88 89 A N T <5 + 0 0 73 -4,-0.7 2,-0.4 1,-0.2 -3,-0.2 0.910 62.6 143.8 62.1 47.4 39.1 53.4 40.1 89 90 A V < + 0 0 8 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.924 39.9 52.9-115.6 140.0 36.5 50.7 39.5 90 91 A G S S+ 0 0 41 3,-2.7 5,-0.1 -2,-0.4 -1,-0.1 0.163 101.6 46.9 129.0 -18.3 32.8 51.3 39.7 91 92 A D S S+ 0 0 80 2,-0.3 -1,-0.1 -3,-0.2 -2,-0.1 0.606 126.9 3.7-116.4 -95.5 32.0 54.3 37.5 92 93 A D S S+ 0 0 11 1,-0.3 49,-0.1 48,-0.1 -3,-0.1 0.765 143.2 44.7 -60.5 -26.4 33.4 54.6 33.9 93 94 A C S S- 0 0 1 -5,-0.2 -3,-2.7 47,-0.1 -2,-0.3 -0.707 88.3-175.9-121.7 79.9 34.8 51.1 34.7 94 95 A P - 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0 0 11 -3,-2.0 3,-1.6 3,-0.3 -1,-0.1 -0.898 61.7-162.2-125.9 105.9 18.4 29.4 33.7 792 459 C E T 3 S+ 0 0 198 -2,-0.5 -1,-0.1 1,-0.3 -4,-0.0 0.783 92.3 28.0 -56.0 -38.7 19.7 25.9 34.4 793 460 C R T 3 S+ 0 0 199 2,-0.0 2,-0.4 1,-0.0 -1,-0.3 0.100 106.9 83.5-115.9 24.9 21.4 25.4 31.0 794 461 C K < - 0 0 19 -3,-1.6 -3,-0.3 -6,-0.3 2,-0.1 -0.988 59.3-157.5-128.3 125.6 22.2 29.0 30.1 795 462 C T > - 0 0 80 -2,-0.4 4,-2.1 1,-0.1 3,-0.3 -0.455 37.9 -98.9 -88.1 169.0 25.2 31.0 31.3 796 463 C V H > S+ 0 0 47 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.868 123.7 52.7 -57.4 -37.6 25.5 34.8 31.5 797 464 C A H > S+ 0 0 31 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.861 107.6 50.6 -67.4 -37.5 27.5 34.9 28.2 798 465 C E H > S+ 0 0 79 -3,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.893 109.0 53.0 -66.4 -38.9 24.7 32.9 26.4 799 466 C C H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.909 108.9 48.5 -59.7 -47.8 22.2 35.3 27.8 800 467 C V H X S+ 0 0 3 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.943 113.3 48.2 -54.8 -50.7 24.2 38.3 26.4 801 468 C L H X S+ 0 0 32 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.908 111.2 49.3 -59.5 -43.9 24.4 36.5 23.0 802 469 C Y H X S+ 0 0 27 -4,-2.8 4,-1.7 1,-0.2 5,-0.3 0.927 107.0 56.6 -60.5 -45.7 20.6 35.7 23.0 803 470 C Y H X S+ 0 0 21 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.906 112.5 40.4 -52.1 -48.4 19.8 39.3 23.8 804 471 C Y H < S+ 0 0 9 -4,-1.9 -1,-0.2 1,-0.2 4,-0.2 0.832 113.0 54.2 -73.3 -32.7 21.7 40.6 20.7 805 472 C L H < S+ 0 0 19 -4,-2.2 4,-0.3 -5,-0.2 -1,-0.2 0.766 124.2 24.4 -70.7 -22.8 20.4 37.8 18.4 806 473 C T H < S+ 0 0 43 -4,-1.7 -2,-0.2 -3,-0.2 -3,-0.2 0.658 87.2 97.5-117.0 -21.8 16.8 38.5 19.2 807 474 C K S < S+ 0 0 93 -4,-2.2 -3,-0.1 -5,-0.3 -2,-0.1 0.549 97.5 38.4 -62.1 -7.4 16.3 42.2 20.4 808 475 C K 0 0 99 -4,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.814 360.0 360.0 -94.3 -55.7 15.3 43.2 16.9 809 476 C N 0 0 138 -4,-0.3 -3,-0.1 0, 0.0 -2,-0.1 0.918 360.0 360.0 -70.9 360.0 13.2 40.1 16.0 810 !* 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 0.0 811 408 D K 0 0 89 0, 0.0 3,-0.1 0, 0.0 9,-0.1 0.000 360.0 360.0 360.0-105.6 39.0 64.0 36.0 812 409 D F + 0 0 72 1,-0.3 9,-1.4 -615,-0.1 8,-1.3 0.729 360.0 29.7 -90.2 -26.2 36.3 66.9 36.0 813 410 D I B S-A 819 0M 8 -616,-0.3 -1,-0.3 6,-0.2 6,-0.2 -0.996 84.7-136.4-130.6 130.1 34.2 65.2 33.3 814 411 D N > - 0 0 22 4,-3.2 3,-1.2 -2,-0.4 -615,-0.4 -0.162 30.2-100.4 -73.2 173.4 34.1 61.4 32.9 815 412 D M T 3 S+ 0 0 7 1,-0.3 -1,-0.1 2,-0.1 -616,-0.1 0.881 125.4 50.2 -61.4 -42.3 34.2 59.4 29.7 816 413 D N T 3 S- 0 0 36 2,-0.1 -1,-0.3 1,-0.1 -2,-0.0 0.375 125.3-102.8 -77.9 3.8 30.4 59.0 29.7 817 414 D G S < S+ 0 0 12 -3,-1.2 -399,-3.0 1,-0.3 2,-0.3 0.426 70.1 148.7 89.5 -0.6 30.0 62.7 30.3 818 415 D L B -P 417 0G 27 -401,-0.2 -4,-3.2 -5,-0.1 2,-0.7 -0.538 43.2-136.9 -66.7 126.4 29.2 62.6 34.0 819 416 D M B -A 813 0M 6 -403,-3.1 -403,-0.5 -2,-0.3 -6,-0.2 -0.803 19.8-172.4 -93.5 113.8 30.5 65.9 35.5 820 417 D A S S+ 0 0 70 -8,-1.3 -1,-0.2 -2,-0.7 -7,-0.2 0.860 90.0 22.4 -69.7 -37.1 32.3 65.4 38.8 821 418 D D > + 0 0 45 -9,-1.4 4,-1.7 1,-0.1 -1,-0.3 -0.764 65.9 174.5-132.9 90.3 32.5 69.2 39.2 822 419 D P H > S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.770 82.2 59.1 -66.3 -27.1 29.9 71.1 37.1 823 420 D M H > S+ 0 0 43 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.933 104.8 50.3 -64.9 -44.6 30.9 74.4 38.7 824 421 D K H > S+ 0 0 53 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.926 110.5 49.3 -54.7 -48.9 34.4 73.9 37.3 825 422 D V H X S+ 0 0 1 -4,-1.7 4,-0.9 1,-0.2 -1,-0.2 0.925 111.8 50.0 -58.0 -47.3 33.0 73.1 33.9 826 423 D Y H >X S+ 0 0 9 -4,-2.2 3,-1.3 1,-0.2 4,-0.6 0.950 110.7 46.9 -55.3 -56.3 30.9 76.3 34.0 827 424 D K H >X S+ 0 0 89 -4,-2.8 4,-3.6 1,-0.3 3,-0.8 0.802 102.1 66.4 -61.5 -30.6 33.7 78.6 35.0 828 425 D D H 3X S+ 0 0 10 -4,-2.0 4,-1.7 1,-0.3 -1,-0.3 0.816 98.3 52.7 -59.6 -33.1 35.9 77.1 32.3 829 426 D R H << S+ 0 0 41 -3,-1.3 -1,-0.3 -4,-0.9 -2,-0.2 0.688 114.5 43.0 -76.7 -17.9 33.6 78.6 29.7 830 427 D Q H << S+ 0 0 20 -3,-0.8 -2,-0.2 -4,-0.6 -1,-0.1 0.902 109.0 56.1 -84.0 -52.1 34.0 82.0 31.5 831 428 D V H < S+ 0 0 87 -4,-3.6 2,-2.0 1,-0.2 3,-0.4 0.863 98.3 62.9 -48.4 -47.9 37.8 81.7 32.0 832 429 D M S < S+ 0 0 131 -4,-1.7 -1,-0.2 1,-0.2 -4,-0.0 -0.621 75.7 122.0 -78.1 82.1 38.3 81.2 28.2 833 430 D N + 0 0 77 -2,-2.0 -1,-0.2 2,-0.0 2,-0.2 0.580 23.4 142.7-118.0 -23.5 36.8 84.7 27.8 834 431 D M + 0 0 154 -3,-0.4 2,-0.6 1,-0.1 -3,-0.0 -0.052 15.1 168.6 -58.2 100.6 39.4 86.7 26.0 835 432 D W - 0 0 36 -2,-0.2 -1,-0.1 37,-0.0 2,-0.0 -0.953 30.2-136.2 -99.6 119.6 37.9 89.1 23.5 836 433 D S > - 0 0 60 -2,-0.6 4,-2.3 1,-0.1 3,-0.4 -0.311 22.6-108.1 -73.3 163.7 40.6 91.5 22.3 837 434 D E H > S+ 0 0 152 1,-0.3 4,-1.5 2,-0.2 -1,-0.1 0.796 121.2 53.9 -64.5 -29.0 39.9 95.2 22.0 838 435 D Q H > S+ 0 0 136 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.829 108.8 49.1 -73.3 -33.8 39.9 95.0 18.2 839 436 D E H > S+ 0 0 24 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.925 109.6 50.2 -70.7 -46.8 37.3 92.2 18.4 840 437 D K H X S+ 0 0 80 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.875 111.0 51.6 -55.8 -40.2 35.0 94.1 20.8 841 438 D E H X S+ 0 0 78 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.899 109.1 47.7 -66.9 -44.7 35.2 97.1 18.4 842 439 D T H X S+ 0 0 25 -4,-1.7 4,-2.2 1,-0.2 5,-0.3 0.847 107.2 59.7 -66.1 -35.8 34.2 95.1 15.3 843 440 D F H X S+ 0 0 14 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.961 107.2 42.9 -54.8 -57.7 31.3 93.6 17.2 844 441 D R H X S+ 0 0 145 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.857 113.0 53.0 -61.7 -40.1 29.6 96.9 18.0 845 442 D E H X S+ 0 0 91 -4,-1.6 4,-1.6 1,-0.2 -1,-0.2 0.942 115.0 38.6 -63.1 -50.1 30.1 98.3 14.5 846 443 D K H X S+ 0 0 33 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.782 115.0 55.6 -73.2 -27.4 28.6 95.4 12.6 847 444 D F H < S+ 0 0 47 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.915 106.7 49.6 -67.7 -44.9 25.9 95.0 15.3 848 445 D M H < S+ 0 0 78 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.856 117.4 41.4 -62.8 -37.9 24.8 98.6 14.8 849 446 D Q H < S+ 0 0 97 -4,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.957 134.4 18.6 -71.9 -56.0 24.6 98.1 11.1 850 447 D H S >< S- 0 0 84 -4,-2.9 3,-1.5 -5,-0.1 -1,-0.3 -0.872 89.1-146.5-119.8 94.8 23.0 94.7 11.1 851 448 D P T 3 S- 0 0 79 0, 0.0 -462,-0.2 0, 0.0 -3,-0.1 -0.455 76.2 -5.1 -74.7 128.2 21.5 94.2 14.6 852 449 D K T 3 S+ 0 0 62 -2,-0.2 2,-1.0 1,-0.2 -463,-0.2 0.721 88.4 134.7 63.1 25.1 21.5 90.7 16.0 853 450 D N <> + 0 0 73 -3,-1.5 4,-2.4 1,-0.2 -1,-0.2 -0.719 21.4 164.9 -97.5 78.8 23.0 89.3 12.7 854 451 D F H > + 0 0 7 -2,-1.0 4,-2.9 1,-0.2 -1,-0.2 0.782 69.4 61.0 -72.9 -27.9 25.5 87.2 14.6 855 452 D G H > S+ 0 0 29 2,-0.2 4,-1.0 -3,-0.2 -1,-0.2 0.908 110.2 42.0 -60.7 -44.4 26.2 85.1 11.4 856 453 D L H > S+ 0 0 48 2,-0.2 4,-0.5 -3,-0.2 -2,-0.2 0.906 114.1 50.7 -68.9 -45.7 27.4 88.3 9.7 857 454 D I H >< S+ 0 0 1 -4,-2.4 3,-2.0 1,-0.2 -2,-0.2 0.967 109.3 51.4 -54.8 -53.3 29.3 89.6 12.8 858 455 D A H >< S+ 0 0 14 -4,-2.9 3,-1.6 1,-0.3 -1,-0.2 0.787 99.5 65.1 -55.6 -31.8 31.1 86.3 13.1 859 456 D S H 3< S+ 0 0 81 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.653 100.8 50.5 -69.6 -15.9 32.1 86.4 9.4 860 457 D F T << S+ 0 0 104 -3,-2.0 2,-0.4 -4,-0.5 -1,-0.3 0.213 100.4 76.9-101.6 10.4 34.3 89.5 10.2 861 458 D L < - 0 0 17 -3,-1.6 -22,-0.0 3,-0.3 -1,-0.0 -0.990 60.0-164.2-126.5 128.0 36.1 87.9 13.1 862 459 D E S S+ 0 0 136 -2,-0.4 -510,-0.2 1,-0.2 -1,-0.1 0.769 90.4 33.1 -86.7 -28.1 38.8 85.3 12.6 863 460 D R S S+ 0 0 77 -511,-0.1 2,-0.5 2,-0.0 -1,-0.2 0.431 106.8 83.9-104.6 0.1 39.0 83.7 16.0 864 461 D K - 0 0 22 -6,-0.2 -3,-0.3 4,-0.0 2,-0.1 -0.901 59.2-158.2-116.3 124.3 35.3 84.1 16.9 865 462 D T > - 0 0 19 -2,-0.5 4,-2.0 1,-0.1 3,-0.2 -0.449 37.1-101.3 -88.0 165.7 32.5 81.7 15.9 866 463 D V H > S+ 0 0 24 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.905 122.7 50.9 -51.7 -46.9 28.7 82.6 15.7 867 464 D A H > S+ 0 0 27 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.870 107.5 52.4 -61.6 -41.0 28.1 80.9 19.1 868 465 D E H > S+ 0 0 67 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.871 108.2 53.1 -62.5 -36.7 30.9 82.8 20.8 869 466 D C H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.891 109.5 47.2 -61.9 -42.6 29.3 86.0 19.4 870 467 D V H X S+ 0 0 3 -4,-1.9 4,-2.1 -486,-0.2 -2,-0.2 0.959 112.7 49.7 -63.7 -49.8 25.9 85.0 20.9 871 468 D L H X S+ 0 0 35 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.894 111.7 48.3 -54.0 -45.4 27.5 84.2 24.2 872 469 D Y H X S+ 0 0 27 -4,-2.4 4,-1.3 1,-0.2 5,-0.2 0.900 106.7 56.0 -65.9 -45.4 29.4 87.5 24.2 873 470 D Y H X S+ 0 0 22 -4,-2.2 4,-2.2 1,-0.2 3,-0.4 0.914 111.9 43.6 -49.3 -49.5 26.3 89.5 23.4 874 471 D Y H < S+ 0 0 5 -4,-2.1 4,-0.2 1,-0.2 -2,-0.2 0.861 111.9 52.0 -69.8 -36.4 24.5 88.1 26.4 875 472 D L H < S+ 0 0 48 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.651 124.6 25.8 -72.9 -17.8 27.4 88.5 28.9 876 473 D T H < S+ 0 0 66 -4,-1.3 -2,-0.2 -3,-0.4 -1,-0.2 0.631 86.1 98.6-118.8 -22.5 27.9 92.1 28.0 877 474 D K < 0 0 90 -4,-2.2 -3,-0.1 1,-0.3 -2,-0.1 0.589 360.0 360.0 -60.6 -10.4 24.6 93.7 26.7 878 475 D K 0 0 146 -4,-0.2 -1,-0.3 -3,-0.0 -4,-0.1 0.154 360.0 360.0 -80.5 360.0 23.9 95.1 30.2