==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-AUG-99 1C4C . COMPND 2 MOLECULE: PROTEIN (FE-ONLY HYDROGENASE); . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PASTEURIANUM; . AUTHOR B.J.LEMON,J.W.PETERS . 574 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23836.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 376 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 7.8 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 . 46 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.9 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 3 2 1 0 5 3 0 0 0 2 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 0 2 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 PARALLEL BRIDGES PER LADDER . 3 3 1 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 1 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 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 M 0 0 136 0, 0.0 2,-0.3 0, 0.0 13,-0.2 0.000 360.0 360.0 360.0 164.6 74.9 49.3 -13.5 2 2 A K E -A 13 0A 45 11,-2.5 11,-2.5 13,-0.1 2,-0.4 -0.687 360.0-155.4 -88.7 151.1 77.6 47.4 -11.7 3 3 A T E +A 12 0A 63 65,-0.6 2,-0.4 -2,-0.3 9,-0.2 -0.912 15.9 172.0-140.3 115.8 79.6 44.8 -13.8 4 4 A I E -A 11 0A 1 7,-2.0 7,-1.3 -2,-0.4 2,-0.6 -0.917 21.9-155.5-122.7 141.9 81.4 41.8 -12.4 5 5 A I E > -Ab 10 71A 62 65,-2.0 67,-1.3 -2,-0.4 2,-0.7 -0.905 12.1-171.3-118.7 102.6 83.1 38.8 -13.9 6 6 A I E > S-Ab 9 72A 1 3,-1.3 3,-1.4 -2,-0.6 67,-0.2 -0.875 81.1 -10.9 -96.0 117.4 83.2 35.9 -11.6 7 7 A N T 3 S- 0 0 67 65,-2.5 -1,-0.2 -2,-0.7 66,-0.1 0.856 129.1 -58.1 58.3 42.3 85.5 33.2 -13.1 8 8 A G T < S+ 0 0 62 -3,-0.5 2,-0.5 64,-0.3 -1,-0.3 0.467 107.5 128.4 72.7 2.1 85.6 35.1 -16.5 9 9 A V E < -A 6 0A 79 -3,-1.4 -3,-1.3 1,-0.0 2,-0.3 -0.803 59.6-121.2 -97.4 131.1 81.8 34.9 -16.8 10 10 A Q E +A 5 0A 151 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.488 37.2 163.2 -76.6 129.4 80.1 38.2 -17.5 11 11 A F E -A 4 0A 42 -7,-1.3 -7,-2.0 -2,-0.3 2,-0.4 -0.981 16.0-169.2-146.6 131.5 77.4 39.6 -15.2 12 12 A N E +A 3 0A 96 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.979 22.7 178.1-117.7 136.0 75.9 43.1 -15.0 13 13 A T E -A 2 0A 7 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.2 -0.993 42.1-160.7-150.5 148.9 73.7 43.9 -12.0 14 14 A D + 0 0 120 -2,-0.3 2,-0.3 -13,-0.2 -11,-0.0 -0.681 69.0 103.5-120.0 66.2 71.6 46.5 -10.2 15 15 A E - 0 0 85 -2,-0.2 2,-0.4 2,-0.1 -2,-0.1 -0.972 58.9-152.6-145.5 135.9 71.7 44.6 -7.0 16 16 A D + 0 0 106 -2,-0.3 2,-0.1 49,-0.0 49,-0.0 -0.597 49.2 128.9-116.3 70.1 73.8 45.4 -4.0 17 17 A T - 0 0 37 -2,-0.4 49,-1.8 1,-0.2 2,-0.1 -0.396 61.6 -83.6-105.5-176.1 74.1 42.0 -2.4 18 18 A T B > -E 65 0B 10 47,-0.2 4,-2.0 -2,-0.1 47,-0.2 -0.401 40.8-106.8 -84.2 170.8 77.1 40.0 -1.1 19 19 A I H > S+ 0 0 0 45,-2.0 4,-2.2 42,-0.7 43,-0.2 0.925 121.1 49.1 -64.2 -41.8 79.3 37.8 -3.4 20 20 A L H > S+ 0 0 0 41,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.897 112.7 45.5 -65.1 -43.2 77.7 34.6 -1.9 21 21 A K H > S+ 0 0 55 40,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.804 113.2 49.6 -74.7 -27.5 74.1 35.8 -2.3 22 22 A F H X S+ 0 0 4 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.911 113.2 48.0 -70.4 -42.9 74.6 37.1 -5.9 23 23 A A H < S+ 0 0 0 -4,-2.2 5,-0.2 -5,-0.2 -2,-0.2 0.840 105.6 57.8 -64.3 -36.4 76.2 33.7 -6.7 24 24 A R H >< S+ 0 0 55 -4,-1.9 3,-0.7 1,-0.2 -1,-0.2 0.861 108.8 45.9 -62.1 -38.5 73.3 31.7 -5.1 25 25 A D H 3< S+ 0 0 98 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.772 112.7 51.7 -72.9 -30.0 70.8 33.4 -7.4 26 26 A N T 3< S- 0 0 52 -4,-1.2 2,-1.2 2,-0.2 -1,-0.2 0.007 109.1-114.6-105.4 29.2 73.0 32.9 -10.5 27 27 A N S < S+ 0 0 153 -3,-0.7 2,-0.8 1,-0.2 -3,-0.1 -0.029 80.7 119.8 69.0 -32.2 73.7 29.1 -10.2 28 28 A I - 0 0 35 -2,-1.2 2,-0.3 -5,-0.2 -2,-0.2 -0.526 59.1-146.7 -62.7 101.5 77.4 29.6 -9.6 29 29 A D - 0 0 84 -2,-0.8 2,-0.4 -3,-0.1 -5,-0.1 -0.616 20.7-173.3 -87.4 136.0 77.8 28.0 -6.2 30 30 A I - 0 0 3 -2,-0.3 2,-0.2 -10,-0.2 19,-0.1 -0.958 31.0-117.2-115.8 137.5 80.2 29.1 -3.5 31 31 A S + 0 0 12 -2,-0.4 2,-0.3 17,-0.3 -11,-0.0 -0.493 36.3 177.1 -78.3 147.7 80.4 26.9 -0.4 32 32 A A + 0 0 16 -2,-0.2 4,-0.0 17,-0.1 0, 0.0 -0.953 17.4 166.6-142.9 159.7 79.4 28.3 3.0 33 33 A L S S+ 0 0 3 -2,-0.3 -1,-0.1 117,-0.1 117,-0.1 0.439 76.4 39.0-142.4 -60.5 79.2 27.0 6.6 34 34 A C S S+ 0 0 2 7,-0.1 2,-0.5 115,-0.1 5,-0.1 0.597 93.6 100.1 -74.8 -8.5 78.8 29.6 9.4 35 35 A F + 0 0 31 5,-0.1 2,-0.3 6,-0.1 5,-0.2 -0.677 44.0 122.4 -84.2 124.1 76.5 31.8 7.3 36 36 A L B > +F 39 0C 24 3,-2.5 3,-1.2 -2,-0.5 163,-0.0 -0.924 58.8 30.7-170.2 151.5 72.8 31.4 8.1 37 37 A N T 3 S- 0 0 67 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.918 129.6 -64.0 55.3 46.2 69.9 33.7 9.2 38 38 A N T 3 S+ 0 0 124 1,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.695 120.8 87.8 47.4 35.1 71.6 36.6 7.4 39 39 A C B < -F 36 0C 24 -3,-1.2 -3,-2.5 -5,-0.1 2,-0.2 -0.996 55.4-159.1-154.1 150.0 74.6 36.4 9.7 40 40 A N - 0 0 6 -2,-0.3 2,-1.1 -5,-0.2 -5,-0.1 -0.443 50.0 -71.4-114.0-166.9 77.9 34.7 10.0 41 41 A N - 0 0 6 1,-0.2 110,-0.1 -2,-0.2 -7,-0.1 -0.819 46.5-172.8 -91.3 102.9 80.2 34.0 13.0 42 42 A D S S+ 0 0 104 -2,-1.1 2,-0.7 1,-0.1 3,-0.3 0.862 75.5 59.9 -63.7 -39.1 81.5 37.5 13.5 43 43 A I S S- 0 0 125 1,-0.3 -1,-0.1 -3,-0.1 0, 0.0 -0.881 129.6 -10.9 -95.8 115.6 84.0 36.3 16.1 44 44 A N S S- 0 0 115 -2,-0.7 -1,-0.3 1,-0.1 -2,-0.1 0.994 82.2-145.0 40.6 89.4 86.2 33.8 14.2 45 45 A K - 0 0 62 -3,-0.3 -3,-0.1 1,-0.1 -1,-0.1 -0.241 12.9-128.7 -64.7 154.5 84.6 33.1 10.9 46 46 A C - 0 0 17 104,-0.1 -1,-0.1 -2,-0.0 104,-0.0 0.709 26.5-150.1 -83.1 -23.4 84.8 29.7 9.3 47 47 A E > + 0 0 49 1,-0.1 3,-0.9 2,-0.1 39,-0.1 0.708 55.0 129.0 58.5 28.9 86.1 31.1 5.9 48 48 A I T 3 + 0 0 0 1,-0.2 -17,-0.3 38,-0.1 -1,-0.1 0.777 68.6 62.1 -79.0 -24.0 84.5 28.3 3.8 49 49 A C T 3 S+ 0 0 4 -19,-0.1 12,-2.1 34,-0.0 -1,-0.2 0.171 78.9 149.4 -85.1 18.6 83.0 31.0 1.6 50 50 A T E < +C 60 0A 5 -3,-0.9 2,-0.3 10,-0.2 10,-0.2 -0.263 12.9 161.0 -62.5 134.9 86.5 32.2 0.6 51 51 A V E -C 59 0A 0 8,-2.0 8,-2.5 6,-0.1 2,-0.5 -0.905 31.5-126.9-139.0 162.1 87.0 33.7 -2.8 52 52 A E E -CD 58 73A 39 21,-1.5 21,-1.6 -2,-0.3 2,-0.6 -0.980 14.4-165.3-123.8 131.1 89.7 36.0 -4.2 53 53 A V E >> -CD 57 72A 8 4,-2.2 4,-2.4 -2,-0.5 3,-1.7 -0.955 34.4-106.7-117.0 116.4 89.1 39.3 -5.9 54 54 A E T 34 S+ 0 0 107 17,-1.2 17,-0.2 -2,-0.6 -2,-0.0 -0.025 102.0 24.8 -44.9 125.1 92.1 40.7 -7.8 55 55 A G T 34 S+ 0 0 88 1,-0.0 -1,-0.2 0, 0.0 -3,-0.0 -0.404 131.1 38.8 113.2 -49.3 93.8 43.6 -6.2 56 56 A T T <4 S- 0 0 110 -3,-1.7 2,-0.3 1,-0.2 -2,-0.2 0.790 93.1-153.9 -99.1 -38.9 92.8 42.8 -2.6 57 57 A G E < +C 53 0A 18 -4,-2.4 -4,-2.2 2,-0.0 2,-0.4 -0.714 52.7 20.6 100.6-149.5 93.0 38.9 -2.5 58 58 A L E +C 52 0A 76 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.427 66.1 162.4 -67.0 112.3 91.2 36.4 -0.3 59 59 A V E -C 51 0A 36 -8,-2.5 -8,-2.0 -2,-0.4 2,-0.7 -0.856 44.4-102.4-123.3 162.7 87.9 37.7 1.2 60 60 A T E > -C 50 0A 17 -2,-0.3 3,-1.4 -10,-0.2 4,-0.4 -0.808 26.5-154.9 -89.9 115.0 84.9 36.0 2.8 61 61 A A T 3 S+ 0 0 0 -12,-2.1 -41,-1.9 -2,-0.7 -42,-0.7 0.731 83.8 70.5 -58.8 -30.6 82.1 35.9 0.2 62 62 A C T 3 S+ 0 0 5 1,-0.2 -1,-0.2 -43,-0.2 -44,-0.1 0.657 118.7 18.1 -67.5 -15.4 79.2 35.7 2.7 63 63 A D S < S+ 0 0 63 -3,-1.4 2,-0.7 -46,-0.0 -1,-0.2 0.167 97.5 101.4-140.9 17.1 79.8 39.3 3.9 64 64 A T - 0 0 32 -3,-0.5 -45,-2.0 -4,-0.4 -44,-0.2 -0.931 66.4-138.0-103.4 115.9 81.9 41.0 1.1 65 65 A L B -E 18 0B 78 -2,-0.7 -47,-0.2 -47,-0.2 2,-0.1 -0.497 22.1-101.4 -75.9 142.7 79.7 43.2 -1.0 66 66 A I - 0 0 0 -49,-1.8 2,-0.3 -2,-0.2 -1,-0.1 -0.331 33.8-158.9 -66.6 137.2 80.0 43.3 -4.8 67 67 A E > - 0 0 115 -2,-0.1 3,-1.6 -64,-0.0 -1,-0.0 -0.890 27.7-113.9-116.5 148.6 81.8 46.2 -6.4 68 68 A D T 3 S+ 0 0 91 -2,-0.3 -65,-0.6 1,-0.3 -2,-0.0 0.598 111.8 45.0 -58.5 -17.4 81.5 47.4 -10.0 69 69 A G T 3 S+ 0 0 69 -67,-0.1 -1,-0.3 -65,-0.1 -65,-0.1 0.266 85.2 138.0-112.7 15.7 85.1 46.5 -11.0 70 70 A M < - 0 0 17 -3,-1.6 -65,-2.0 -17,-0.0 2,-0.4 -0.239 33.4-174.7 -75.4 146.8 85.4 43.0 -9.5 71 71 A I E -b 5 0A 55 -67,-0.2 -17,-1.2 -17,-0.2 2,-0.3 -0.982 23.0-165.5-131.0 115.7 87.0 39.9 -10.9 72 72 A I E -bD 6 53A 0 -67,-1.3 -65,-2.5 -2,-0.4 2,-0.4 -0.827 11.2-151.5-115.6 149.0 86.3 37.0 -8.5 73 73 A N E + D 0 52A 42 -21,-1.6 -21,-1.5 -2,-0.3 -67,-0.0 -0.973 24.5 155.5-122.2 128.2 87.8 33.5 -8.1 74 74 A T S S+ 0 0 14 -2,-0.4 -1,-0.1 -23,-0.2 3,-0.1 0.791 78.7 35.1-113.4 -62.6 86.1 30.4 -6.7 75 75 A N S S+ 0 0 131 1,-0.1 5,-0.2 4,-0.1 -2,-0.1 0.804 90.9 123.1 -64.1 -32.5 87.6 27.2 -8.1 76 76 A S - 0 0 42 3,-0.1 -1,-0.1 1,-0.1 -2,-0.1 0.493 69.9-118.8 8.5-120.2 91.1 28.8 -8.1 77 77 A D S > S+ 0 0 118 -3,-0.1 4,-2.3 0, 0.0 5,-0.2 0.005 106.4 51.3-173.0 -55.7 93.8 27.1 -6.0 78 78 A A H > S+ 0 0 64 2,-0.2 4,-0.6 1,-0.2 -2,-0.1 0.727 118.5 43.3 -67.3 -23.4 94.9 29.6 -3.4 79 79 A V H > S+ 0 0 0 2,-0.2 4,-1.9 3,-0.1 3,-0.3 0.908 113.3 51.0 -79.8 -52.0 91.2 29.9 -2.6 80 80 A N H > S+ 0 0 40 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.757 112.3 45.7 -59.4 -32.0 90.6 26.1 -2.8 81 81 A E H X S+ 0 0 96 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.779 108.1 56.2 -85.0 -28.2 93.5 25.3 -0.4 82 82 A K H X S+ 0 0 73 -4,-0.6 4,-1.0 -3,-0.3 -2,-0.2 0.866 114.3 41.6 -67.2 -35.0 92.5 28.0 2.1 83 83 A I H X S+ 0 0 2 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.923 113.1 50.1 -77.7 -46.8 89.1 26.4 2.3 84 84 A K H X S+ 0 0 65 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.829 108.7 55.0 -63.2 -33.2 90.2 22.7 2.3 85 85 A S H X S+ 0 0 55 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.904 107.1 50.5 -60.4 -44.8 92.7 23.6 5.1 86 86 A R H X S+ 0 0 62 -4,-1.0 4,-0.8 2,-0.2 -2,-0.2 0.869 110.0 48.9 -64.2 -39.3 89.8 25.0 7.2 87 87 A I H >X S+ 0 0 0 -4,-1.8 4,-1.4 1,-0.2 3,-0.7 0.920 111.4 49.4 -67.2 -45.6 87.6 21.8 6.7 88 88 A S H 3X S+ 0 0 17 -4,-2.2 4,-0.7 1,-0.3 -1,-0.2 0.804 106.8 56.0 -63.4 -32.3 90.5 19.5 7.7 89 89 A Q H 3< S+ 0 0 97 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.732 106.8 50.4 -69.1 -26.2 91.1 21.7 10.8 90 90 A L H X< S+ 0 0 25 -4,-0.8 3,-1.0 -3,-0.7 -2,-0.2 0.784 103.2 58.5 -81.4 -30.2 87.5 21.0 11.8 91 91 A L H >< S+ 0 0 8 -4,-1.4 3,-0.7 1,-0.2 5,-0.2 0.696 95.8 65.4 -69.1 -20.5 88.0 17.3 11.3 92 92 A D T 3< S+ 0 0 51 -4,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.697 111.6 34.1 -70.9 -21.7 90.7 17.6 13.9 93 93 A I T < S+ 0 0 73 -3,-1.0 2,-0.4 -4,-0.2 -1,-0.2 0.099 109.1 88.9-115.6 20.0 87.9 18.5 16.4 94 94 A H < - 0 0 13 -3,-0.7 2,-1.1 52,-0.1 52,-0.2 -0.960 69.9-138.6-125.1 132.5 85.3 16.2 14.8 95 95 A E - 0 0 13 50,-2.2 2,-1.9 -2,-0.4 29,-0.1 -0.753 23.0-154.5 -89.8 101.8 84.5 12.6 15.5 96 96 A F + 0 0 89 -2,-1.1 2,-0.4 27,-0.6 -1,-0.1 -0.421 44.1 134.5 -82.3 69.3 84.0 11.4 12.0 97 97 A K > - 0 0 98 -2,-1.9 4,-0.8 3,-0.0 2,-0.3 -0.546 29.6-177.8-117.1 67.2 81.7 8.4 12.5 98 98 A C T 4 + 0 0 51 -2,-0.4 4,-0.1 2,-0.2 -2,-0.1 -0.515 59.5 45.4 -69.8 123.1 79.0 8.9 9.8 99 99 A G T 4 S+ 0 0 36 -2,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.894 105.0 47.5 67.3 92.7 76.5 6.0 10.4 100 100 A P T 4 S+ 0 0 126 0, 0.0 -2,-0.2 0, 0.0 2,-0.1 -0.879 98.2 106.9 -86.5 17.7 75.6 5.5 13.3 101 101 A C >< - 0 0 28 -4,-0.8 3,-1.3 1,-0.1 4,-0.2 -0.338 68.4-139.0 -66.9 135.7 75.2 9.3 13.2 102 102 A N T 3 S+ 0 0 91 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.487 102.6 51.8 -73.4 -4.0 71.7 10.8 13.1 103 103 A R T > S+ 0 0 11 1,-0.1 3,-1.4 2,-0.1 -1,-0.2 0.387 75.9 109.9-110.4 3.7 72.7 13.4 10.5 104 104 A R G X S+ 0 0 145 -3,-1.3 3,-0.9 1,-0.2 -2,-0.1 0.863 78.1 44.0 -43.6 -57.4 74.3 10.9 8.0 105 105 A E G 3 S+ 0 0 111 1,-0.2 -1,-0.2 -4,-0.2 -2,-0.1 0.480 132.0 21.6 -79.6 2.4 71.8 11.2 5.1 106 106 A N G < S+ 0 0 42 -3,-1.4 -1,-0.2 2,-0.0 -2,-0.2 -0.069 84.1 135.3-152.1 45.7 71.4 15.0 5.3 107 107 A C < - 0 0 17 -3,-0.9 -3,-0.1 -4,-0.1 -2,-0.1 0.964 40.1-156.4 -67.3 -71.6 74.6 16.2 7.0 108 108 A E S S+ 0 0 22 405,-0.1 405,-0.0 94,-0.0 -1,-0.0 0.882 88.3 54.9 83.0 55.3 76.3 19.4 5.3 109 109 A F S S+ 0 0 2 93,-0.0 4,-0.3 0, 0.0 93,-0.1 -0.060 103.6 53.0-179.8 -35.3 79.8 18.9 6.5 110 110 A L S >> S+ 0 0 42 2,-0.2 4,-2.3 3,-0.1 3,-0.6 0.856 109.3 53.2 -71.0 -40.3 80.1 15.3 5.2 111 111 A K H 3> S+ 0 0 87 1,-0.2 4,-1.1 2,-0.2 -1,-0.1 0.841 109.7 46.1 -59.4 -39.2 79.1 17.0 2.0 112 112 A L H 3> S+ 0 0 14 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.546 109.2 56.8 -82.3 -11.3 81.9 19.6 2.4 113 113 A V H <>>S+ 0 0 10 -3,-0.6 5,-1.7 -4,-0.3 4,-0.8 0.900 112.8 37.7 -83.5 -47.0 84.4 16.8 3.2 114 114 A I H <5S+ 0 0 113 -4,-2.3 -2,-0.2 3,-0.2 -3,-0.1 0.698 115.4 54.3 -79.4 -19.2 83.7 14.8 -0.0 115 115 A K H <5S+ 0 0 100 -4,-1.1 -1,-0.2 -5,-0.2 -3,-0.2 0.936 122.1 28.0 -76.0 -48.9 83.4 17.9 -2.2 116 116 A Y H <5S- 0 0 24 -4,-0.8 -2,-0.2 -5,-0.1 -1,-0.2 0.511 104.0-131.1 -89.8 -1.9 86.8 19.4 -1.2 117 117 A K T <5 + 0 0 169 -4,-0.8 2,-0.3 1,-0.2 -3,-0.2 0.946 43.0 173.6 46.8 59.1 88.3 15.9 -0.5 118 118 A A < - 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0 0 1 -3,-2.2 3,-1.1 -7,-0.1 -151,-0.2 -0.057 65.4-102.3 -67.0 173.7 59.1 23.8 15.2 507 507 A G T 3 S+ 0 0 0 -314,-1.1 -152,-0.3 1,-0.2 -313,-0.1 0.571 117.5 55.0 -77.7 -12.1 62.4 22.5 16.6 508 508 A G T 3 S+ 0 0 0 -154,-2.3 -126,-1.4 -315,-0.1 -127,-0.8 0.247 86.9 114.0-102.9 10.8 61.6 18.8 15.9 509 509 A Q S < S- 0 0 0 -3,-1.1 -4,-0.1 -155,-0.6 -272,-0.0 -0.345 78.0 -76.7 -80.6 159.2 60.9 19.3 12.2 510 510 A P - 0 0 3 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.267 49.5-117.5 -53.5 132.3 62.8 17.9 9.1 511 511 A H - 0 0 23 1,-0.1 -312,-0.1 -3,-0.1 -313,-0.1 -0.338 25.3-165.4 -65.0 155.5 66.0 19.8 8.3 512 512 A V - 0 0 32 -314,-0.2 -1,-0.1 -2,-0.1 -314,-0.0 0.798 21.1-130.1-117.1 -34.8 66.1 21.6 4.9 513 513 A N > - 0 0 37 3,-0.1 4,-1.5 1,-0.1 5,-0.2 0.647 26.4-104.1 75.7 124.6 69.7 22.7 3.9 514 514 A P H > S+ 0 0 13 0, 0.0 2,-1.5 0, 0.0 4,-1.4 0.699 113.7 66.4 -50.3 -32.8 70.3 26.3 2.7 515 515 A K H 4 S+ 0 0 85 1,-0.2 0, 0.0 2,-0.2 0, 0.0 -0.503 115.5 29.7 -93.9 66.2 70.6 25.5 -1.0 516 516 A D H > S+ 0 0 52 -2,-1.5 4,-2.0 4,-0.1 -1,-0.2 -0.106 111.3 65.4 174.6 -41.2 66.9 24.5 -1.1 517 517 A L H < S+ 0 0 62 -4,-1.5 5,-0.2 1,-0.2 -2,-0.2 0.715 96.8 60.3 -68.0 -24.7 65.8 26.9 1.8 518 518 A E T < S+ 0 0 102 -4,-1.4 -1,-0.2 -5,-0.2 -3,-0.1 0.861 111.6 38.4 -69.0 -38.5 66.7 29.7 -0.6 519 519 A K T 4 S+ 0 0 159 -5,-0.1 2,-0.4 -3,-0.1 -2,-0.2 0.811 112.0 60.4 -83.7 -34.6 64.1 28.4 -3.1 520 520 A V < - 0 0 36 -4,-2.0 2,-1.2 4,-0.0 3,-0.1 -0.839 64.7-145.9-109.6 133.2 61.3 27.3 -0.8 521 521 A D > - 0 0 80 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 -0.808 27.2-175.2 -87.6 95.7 59.3 29.4 1.7 522 522 A I H > S+ 0 0 12 -2,-1.2 4,-1.5 1,-0.2 5,-0.3 0.795 74.7 54.7 -73.8 -28.3 59.0 26.5 4.1 523 523 A K H > S+ 0 0 68 2,-0.2 4,-1.6 1,-0.1 -1,-0.2 0.926 114.5 42.4 -70.0 -40.7 56.7 28.1 6.7 524 524 A K H > S+ 0 0 142 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.909 115.2 46.9 -71.5 -42.9 54.2 28.9 3.9 525 525 A V H X S+ 0 0 36 -4,-2.3 4,-0.7 2,-0.2 -1,-0.2 0.821 113.6 46.7 -73.4 -32.9 54.3 25.6 2.0 526 526 A R H >X S+ 0 0 3 -4,-1.5 4,-0.7 -5,-0.2 3,-0.7 0.932 114.3 49.8 -72.4 -41.2 54.0 23.4 5.1 527 527 A A H 3X S+ 0 0 11 -4,-1.6 4,-1.9 -5,-0.3 3,-0.5 0.834 99.1 65.6 -65.1 -32.3 51.2 25.6 6.4 528 528 A S H 3X S+ 0 0 42 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.812 94.0 60.3 -63.6 -28.3 49.3 25.4 3.0 529 529 A V H < S+ 0 0 1 -4,-1.9 3,-0.9 1,-0.2 -122,-0.2 0.908 110.4 51.1 -57.5 -48.4 40.3 22.8 6.5 535 535 A E H 3< S+ 0 0 99 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.739 114.6 43.2 -64.4 -27.3 38.9 24.1 3.3 536 536 A H H 3< S+ 0 0 143 -4,-1.1 2,-0.3 -3,-0.4 -1,-0.2 0.446 94.0 98.3 -99.4 -2.4 38.1 20.6 2.0 537 537 A L << - 0 0 52 -3,-0.9 -126,-0.1 -4,-0.7 -125,-0.0 -0.658 64.8-147.8 -86.6 141.5 36.7 19.3 5.3 538 538 A S S S+ 0 0 122 -2,-0.3 2,-0.6 1,-0.1 -1,-0.1 0.826 91.0 57.0 -75.1 -35.8 32.9 19.3 5.7 539 539 A K + 0 0 61 -129,-0.2 -127,-2.1 1,-0.1 -1,-0.1 -0.897 59.1 163.3 -96.1 120.3 33.3 19.9 9.5 540 540 A R + 0 0 43 -2,-0.6 2,-0.4 -129,-0.3 -1,-0.1 0.200 52.7 74.5-122.5 14.7 35.2 23.1 10.1 541 541 A K S > S- 0 0 11 1,-0.1 3,-1.9 -129,-0.1 4,-0.3 -0.998 74.1-133.9-132.3 134.1 34.3 23.8 13.7 542 542 A S G > S+ 0 0 0 -2,-0.4 3,-1.4 -116,-0.3 6,-0.1 0.836 105.0 56.2 -50.2 -44.3 35.7 22.0 16.8 543 543 A H G 3 S+ 0 0 27 1,-0.2 -1,-0.3 5,-0.1 6,-0.0 0.549 99.9 62.4 -71.0 -6.0 32.3 21.6 18.4 544 544 A E G < S+ 0 0 64 -3,-1.9 2,-0.3 4,-0.0 -1,-0.2 0.532 70.1 118.6 -95.8 -7.4 31.0 19.8 15.3 545 545 A N <> - 0 0 0 -3,-1.4 4,-2.1 -4,-0.3 5,-0.2 -0.464 58.0-147.8 -62.6 120.6 33.4 16.8 15.5 546 546 A T H > S+ 0 0 55 -2,-0.3 4,-1.8 1,-0.2 -1,-0.1 0.897 94.1 46.1 -62.1 -45.9 31.2 13.7 15.9 547 547 A A H > S+ 0 0 10 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.803 112.5 53.1 -66.6 -29.6 33.6 11.6 18.0 548 548 A L H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.929 108.0 49.2 -67.9 -48.5 34.3 14.6 20.2 549 549 A V H X S+ 0 0 44 -4,-2.1 4,-2.4 1,-0.2 5,-0.2 0.861 109.7 52.4 -61.4 -40.6 30.6 15.2 20.9 550 550 A K H X S+ 0 0 105 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.917 111.0 48.2 -60.1 -45.7 30.1 11.5 21.8 551 551 A M H X>S+ 0 0 0 -4,-1.7 4,-1.4 2,-0.2 5,-1.0 0.901 114.7 43.2 -62.5 -46.8 32.9 11.7 24.3 552 552 A Y H X>S+ 0 0 9 -4,-2.3 5,-2.7 3,-0.2 4,-0.6 0.951 117.5 44.8 -67.3 -48.0 31.8 14.9 26.0 553 553 A Q H <5S+ 0 0 143 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.855 122.8 37.0 -63.6 -37.8 28.1 13.9 26.2 554 554 A N H <5S+ 0 0 125 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.568 136.1 8.2 -92.6 -12.1 28.8 10.4 27.4 555 555 A Y H <5S+ 0 0 41 -4,-1.4 -3,-0.2 -3,-0.3 -2,-0.1 0.655 126.6 32.9-139.8 -39.3 31.8 11.0 29.7 556 556 A F T < S- 0 0 148 -2,-0.1 3,-1.2 1,-0.1 6,-0.4 -0.462 82.8 -96.0 -76.2 142.6 29.7 20.2 29.3 559 559 A P T 3 S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 -281,-0.1 -0.160 102.9 18.7 -50.7 144.5 33.0 22.1 28.7 560 560 A G T 3 S+ 0 0 9 1,-0.1 2,-0.3 4,-0.0 -2,-0.1 0.411 113.6 80.9 73.4 2.9 34.5 24.3 31.2 561 561 A E S X S- 0 0 109 -3,-1.2 3,-1.3 -5,-0.1 2,-0.5 -0.995 87.3 -18.8-149.4 148.0 32.5 22.8 34.1 562 562 A G T 3> S+ 0 0 51 -2,-0.3 4,-1.4 1,-0.3 -5,-0.1 -0.564 128.8 3.6 72.6-116.3 32.3 19.9 36.5 563 563 A R H 3> S+ 0 0 102 -2,-0.5 4,-1.7 -7,-0.4 5,-0.4 0.792 132.0 56.7 -71.2 -34.9 34.4 17.0 35.3 564 564 A A H <> S+ 0 0 0 -3,-1.3 4,-1.3 -8,-0.7 -1,-0.2 0.876 109.5 46.9 -64.9 -37.8 35.8 18.8 32.3 565 565 A H H 4 S+ 0 0 103 2,-0.1 4,-0.3 1,-0.1 -2,-0.2 0.841 108.6 59.0 -72.2 -35.0 37.1 21.5 34.6 566 566 A E H < S+ 0 0 131 -4,-1.4 3,-0.2 1,-0.1 -2,-0.2 0.975 123.7 7.5 -57.6 -63.5 38.6 18.8 37.0 567 567 A I H < S+ 0 0 18 -4,-1.7 -2,-0.1 1,-0.1 -3,-0.1 0.633 117.1 64.5-106.2 -15.8 41.0 17.0 34.8 568 568 A L S < S+ 0 0 0 -4,-1.3 -246,-1.8 -5,-0.4 2,-0.3 0.279 94.3 77.7 -93.2 15.0 41.3 18.7 31.4 569 569 A H B -Q 321 0H 27 -4,-0.3 2,-0.3 -248,-0.2 -248,-0.2 -0.818 51.0-177.3-121.7 158.6 42.8 21.8 32.9 570 570 A F - 0 0 31 -250,-2.5 2,-0.4 -2,-0.3 -3,-0.0 -0.917 7.4-164.0-154.0 125.1 46.2 22.9 34.2 571 571 A K - 0 0 89 -2,-0.3 2,-0.6 -249,-0.0 -255,-0.1 -0.905 16.2-135.4-111.9 143.1 47.2 26.2 35.8 572 572 A Y + 0 0 14 -257,-0.5 -254,-0.1 -2,-0.4 -2,-0.0 -0.866 26.0 169.8-102.1 119.5 50.8 27.4 36.3 573 573 A K 0 0 181 -2,-0.6 -1,-0.2 -257,-0.0 -258,-0.1 0.813 360.0 360.0 -86.9 -42.2 51.5 28.9 39.7 574 574 A K 0 0 197 -259,-0.1 -2,-0.1 0, 0.0 -259,-0.0 0.563 360.0 360.0-113.5 360.0 55.3 29.0 39.2