==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 14-FEB-08 3C8Y . COMPND 2 MOLECULE: IRON HYDROGENASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PASTEURIANUM . AUTHOR A.S.PANDEY,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) . 23734.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 393 68.5 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 . 1 0.2 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 . 39 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 159 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.3 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 1 3 1 0 5 3 1 0 0 0 3 0 0 0 0 0 0 1 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 0 137 0, 0.0 13,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 95.3 38.9 44.0 -11.7 2 2 A K E -A 13 0A 45 11,-3.5 11,-2.5 13,-0.1 2,-0.6 -0.433 360.0-146.2 -61.2 136.7 35.2 44.8 -11.7 3 3 A T E +A 12 0A 46 9,-0.2 66,-2.3 -2,-0.2 2,-0.3 -0.948 25.8 170.9-109.4 120.2 34.9 48.4 -11.0 4 4 A I E -A 11 0A 0 7,-3.7 7,-4.5 -2,-0.6 2,-0.4 -0.959 23.3-148.2-130.4 153.1 31.8 49.2 -8.9 5 5 A I E -Ab 10 71A 35 65,-2.0 67,-2.9 -2,-0.3 2,-0.5 -0.977 14.3-177.9-115.5 124.2 30.6 52.4 -7.2 6 6 A I E > S-Ab 9 72A 4 3,-2.9 3,-1.7 -2,-0.4 67,-0.2 -0.991 76.6 -18.2-129.5 122.0 28.6 52.2 -4.0 7 7 A N T 3 S- 0 0 73 65,-2.6 66,-0.1 -2,-0.5 -1,-0.1 0.843 129.3 -53.6 48.8 39.3 27.4 55.4 -2.5 8 8 A G T 3 S+ 0 0 66 64,-0.4 2,-0.5 1,-0.3 -1,-0.3 0.593 112.7 118.5 76.0 12.6 30.0 57.2 -4.5 9 9 A V E < -A 6 0A 82 -3,-1.7 -3,-2.9 2,-0.0 2,-0.4 -0.931 61.1-130.8-110.4 132.5 32.9 55.1 -3.3 10 10 A Q E -A 5 0A 131 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.3 -0.670 22.2-169.9 -87.7 131.1 34.7 53.2 -6.0 11 11 A F E -A 4 0A 40 -7,-4.5 -7,-3.7 -2,-0.4 2,-0.5 -0.971 10.1-159.8-123.1 136.3 35.5 49.5 -5.5 12 12 A N E +A 3 0A 82 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.977 28.4 156.9-112.3 122.5 37.7 47.3 -7.6 13 13 A T E -A 2 0A 8 -11,-2.5 -11,-3.5 -2,-0.5 -2,-0.0 -0.998 46.1-159.9-152.3 143.4 37.1 43.6 -7.3 14 14 A D + 0 0 117 -2,-0.3 -1,-0.1 -13,-0.3 -11,-0.1 0.438 62.2 123.7 -89.7 -5.0 37.5 40.3 -8.9 15 15 A E - 0 0 81 -13,-0.1 2,-0.6 1,-0.1 -2,-0.1 -0.200 52.8-153.0 -66.6 147.6 34.7 38.8 -6.8 16 16 A D + 0 0 119 49,-0.0 2,-0.3 51,-0.0 -1,-0.1 -0.909 52.4 115.7-107.0 101.5 31.6 37.2 -8.2 17 17 A T - 0 0 18 -2,-0.6 49,-3.2 49,-0.1 2,-0.1 -0.934 65.0 -75.6-158.7 172.7 29.0 37.8 -5.5 18 18 A T B > -E 65 0B 29 -2,-0.3 4,-2.3 47,-0.3 47,-0.3 -0.319 37.7-117.5 -78.0 163.3 25.9 39.4 -4.5 19 19 A I H > S+ 0 0 1 45,-2.5 4,-2.8 42,-0.5 5,-0.2 0.933 116.0 52.8 -61.9 -42.0 25.5 43.1 -3.7 20 20 A L H > S+ 0 0 3 41,-2.4 4,-3.3 44,-0.3 5,-0.2 0.949 110.5 45.1 -59.2 -47.8 24.5 42.2 -0.2 21 21 A K H > S+ 0 0 112 40,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.919 114.4 47.2 -67.9 -38.1 27.5 40.0 0.5 22 22 A F H X S+ 0 0 4 -4,-2.3 4,-1.2 2,-0.2 -1,-0.2 0.950 112.5 51.1 -67.2 -41.7 30.0 42.5 -1.0 23 23 A A H ><>S+ 0 0 0 -4,-2.8 5,-2.4 -5,-0.2 3,-0.8 0.941 111.5 46.4 -59.3 -47.8 28.3 45.3 1.0 24 24 A R H ><5S+ 0 0 46 -4,-3.3 3,-1.1 1,-0.2 -1,-0.2 0.923 111.1 54.0 -62.8 -37.4 28.6 43.2 4.2 25 25 A D H 3<5S+ 0 0 84 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.724 114.0 42.1 -60.2 -25.4 32.2 42.4 3.2 26 26 A N T <<5S- 0 0 57 -4,-1.2 -1,-0.2 -3,-0.8 -2,-0.2 0.056 116.1-103.9-121.8 26.1 33.0 46.1 2.9 27 27 A N T < 5S+ 0 0 160 -3,-1.1 2,-0.5 1,-0.2 -3,-0.2 0.850 71.4 144.4 55.8 41.0 31.2 47.6 5.9 28 28 A I < - 0 0 23 -5,-2.4 2,-0.6 -6,-0.1 -1,-0.2 -0.939 51.4-119.9-111.8 126.9 28.4 49.0 3.9 29 29 A D + 0 0 108 -2,-0.5 2,-0.4 -3,-0.1 -5,-0.1 -0.559 43.3 155.0 -74.7 112.8 25.0 49.0 5.5 30 30 A I - 0 0 8 -2,-0.6 19,-0.1 -10,-0.1 2,-0.1 -0.994 32.5-137.9-130.8 129.7 22.3 47.0 3.7 31 31 A S + 0 0 4 -2,-0.4 2,-0.3 17,-0.3 -11,-0.0 -0.428 22.9 179.9 -79.5 158.3 19.3 45.6 5.7 32 32 A A + 0 0 20 -2,-0.1 -2,-0.0 1,-0.1 4,-0.0 -0.981 16.4 164.5-151.9 154.7 17.9 42.1 5.1 33 33 A L S S+ 0 0 3 -2,-0.3 -1,-0.1 117,-0.0 117,-0.0 0.512 75.6 36.3-133.7 -64.8 15.1 40.0 6.5 34 34 A C S S+ 0 0 2 7,-0.1 2,-0.7 115,-0.0 5,-0.1 0.658 91.2 99.2 -76.8 -13.1 14.0 36.9 4.6 35 35 A F + 0 0 39 5,-0.1 2,-0.3 6,-0.1 5,-0.3 -0.588 47.3 134.2 -77.2 114.5 17.5 36.0 3.3 36 36 A L B > +F 39 0C 24 3,-2.0 3,-1.5 -2,-0.7 163,-0.0 -0.982 57.3 21.1-155.2 150.6 19.0 33.3 5.5 37 37 A N T 3 S- 0 0 70 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.864 131.6 -58.5 56.1 34.5 20.8 30.0 5.0 38 38 A N T 3 S+ 0 0 136 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.593 120.0 82.4 64.1 34.0 21.8 31.2 1.6 39 39 A C B < -F 36 0C 24 -3,-1.5 -3,-2.0 -5,-0.1 -1,-0.2 -0.916 60.3-142.2-142.2-178.6 18.4 31.7 0.2 40 40 A N - 0 0 8 -2,-0.3 2,-1.7 -5,-0.3 3,-0.1 -0.539 50.1 -79.2-123.9-176.6 15.5 34.3 0.2 41 41 A N - 0 0 8 1,-0.2 110,-0.1 -2,-0.2 -6,-0.1 -0.652 50.4-163.9 -97.4 64.3 11.8 33.8 0.3 42 42 A D S S+ 0 0 121 -2,-1.7 2,-0.6 2,-0.1 3,-0.4 0.694 77.6 42.8 -13.1 -44.5 11.7 33.0 -3.3 43 43 A I S S+ 0 0 136 1,-0.2 -1,-0.1 -3,-0.1 0, 0.0 -0.923 130.2 15.0-105.5 130.9 7.9 33.4 -3.6 44 44 A N S S- 0 0 129 -2,-0.6 -1,-0.2 1,-0.1 -2,-0.1 0.873 85.2-162.0 69.7 50.1 7.0 36.6 -1.6 45 45 A K - 0 0 53 -3,-0.4 -3,-0.1 1,-0.1 -1,-0.1 -0.260 17.1-133.5 -62.6 136.8 10.5 38.1 -1.3 46 46 A C - 0 0 14 104,-0.1 -1,-0.1 1,-0.1 4,-0.0 0.811 16.2-152.5 -66.7 -36.7 10.6 40.7 1.5 47 47 A E > + 0 0 57 1,-0.1 3,-1.3 2,-0.0 39,-0.1 0.602 54.2 129.7 67.6 18.7 12.5 43.3 -0.5 48 48 A I T 3 + 0 0 0 1,-0.3 -17,-0.3 38,-0.1 35,-0.1 0.786 69.3 60.4 -71.5 -21.2 14.0 44.8 2.8 49 49 A C T 3 S+ 0 0 3 -19,-0.1 12,-2.2 2,-0.0 -1,-0.3 0.118 78.3 149.3 -91.1 20.3 17.4 44.5 1.0 50 50 A T E < +C 60 0A 4 -3,-1.3 2,-0.3 10,-0.2 10,-0.2 -0.292 16.3 168.0 -57.2 135.6 16.3 46.9 -1.8 51 51 A V E -C 59 0A 0 8,-2.4 8,-2.8 6,-0.1 2,-0.5 -0.899 33.8-111.3-136.3 168.4 19.0 49.0 -3.4 52 52 A E E -CD 58 73A 58 21,-2.8 21,-2.8 -2,-0.3 2,-0.6 -0.923 20.4-165.9-107.3 129.7 19.1 51.2 -6.4 53 53 A V E >> -CD 57 72A 6 4,-2.6 4,-2.9 -2,-0.5 3,-2.4 -0.948 29.2-123.0-106.1 117.4 21.3 50.2 -9.4 54 54 A E T 34 S+ 0 0 100 17,-3.5 17,-0.3 -2,-0.6 18,-0.0 -0.303 98.8 21.5 -63.0 137.5 21.6 53.2 -11.8 55 55 A G T 34 S+ 0 0 89 1,-0.1 -1,-0.3 15,-0.1 15,-0.0 0.525 130.5 49.6 86.7 -1.0 20.4 52.3 -15.3 56 56 A T T <4 S- 0 0 109 -3,-2.4 2,-0.3 1,-0.1 -2,-0.2 0.585 91.9-140.1-132.7 -50.3 18.3 49.4 -13.8 57 57 A G E < -C 53 0A 21 -4,-2.9 -4,-2.6 2,-0.0 2,-0.3 -0.810 55.0 -2.8 118.4-159.3 16.2 50.6 -10.8 58 58 A L E +C 52 0A 75 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.557 68.0 171.4 -74.4 131.4 15.4 49.1 -7.5 59 59 A V E -C 51 0A 23 -8,-2.8 -8,-2.4 -2,-0.3 2,-0.7 -0.930 40.0-104.8-133.5 157.8 16.8 45.6 -7.0 60 60 A T E > -C 50 0A 16 -2,-0.3 3,-1.3 -10,-0.2 4,-0.4 -0.751 25.8-156.4 -86.4 116.4 17.0 43.1 -4.1 61 61 A A G > S+ 0 0 0 -12,-2.2 -41,-2.4 -2,-0.7 3,-0.6 0.771 83.9 70.2 -63.9 -26.7 20.7 43.1 -3.0 62 62 A C G 3 S+ 0 0 5 1,-0.2 -1,-0.2 -43,-0.2 -44,-0.1 0.704 115.9 19.6 -70.9 -14.9 20.5 39.6 -1.5 63 63 A D G < S+ 0 0 61 -3,-1.3 2,-0.5 -46,-0.1 -1,-0.2 0.220 98.7 101.6-141.1 22.0 20.2 37.9 -4.9 64 64 A T < - 0 0 31 -3,-0.6 -45,-2.5 -4,-0.4 -44,-0.3 -0.962 65.4-135.5-108.6 119.9 21.5 40.4 -7.3 65 65 A L B -E 18 0B 77 -2,-0.5 -47,-0.3 -47,-0.3 -2,-0.1 -0.488 20.5-112.7 -76.9 142.6 25.1 39.8 -8.5 66 66 A I - 0 0 0 -49,-3.2 2,-0.3 -2,-0.2 -49,-0.1 -0.383 38.3-169.7 -68.9 152.6 27.6 42.6 -8.8 67 67 A E > - 0 0 115 -51,-0.1 3,-2.3 -64,-0.0 -51,-0.0 -0.999 30.7 -87.9-146.8 148.7 28.7 43.6 -12.2 68 68 A D T 3 S+ 0 0 117 -2,-0.3 -64,-0.2 1,-0.3 -66,-0.1 -0.175 113.8 23.6 -46.2 129.1 31.3 45.7 -13.9 69 69 A G T 3 S+ 0 0 55 -66,-2.3 -1,-0.3 1,-0.3 -65,-0.1 0.341 86.9 151.1 96.5 -11.9 30.0 49.3 -14.4 70 70 A M < - 0 0 18 -3,-2.3 -65,-2.0 -67,-0.2 2,-0.5 -0.376 28.5-168.3 -61.9 134.2 27.5 49.0 -11.6 71 71 A I E -b 5 0A 62 -17,-0.3 -17,-3.5 -67,-0.2 2,-0.4 -0.980 16.0-175.7-121.6 113.6 26.6 52.2 -9.7 72 72 A I E -bD 6 53A 0 -67,-2.9 -65,-2.6 -2,-0.5 2,-0.5 -0.881 18.0-167.7-116.7 136.5 24.6 51.4 -6.6 73 73 A N E - D 0 52A 32 -21,-2.8 -21,-2.8 -2,-0.4 3,-0.2 -0.982 4.7-179.4-122.2 122.8 22.9 53.6 -4.0 74 74 A T S S+ 0 0 14 -2,-0.5 -1,-0.1 -23,-0.2 -21,-0.0 0.463 78.2 40.7 -98.8 -1.9 21.8 51.9 -0.9 75 75 A N S S+ 0 0 113 -23,-0.1 -1,-0.2 4,-0.1 -24,-0.1 0.013 74.0 135.6-142.8 28.2 20.3 54.8 0.9 76 76 A S > - 0 0 26 -3,-0.2 4,-3.1 1,-0.1 5,-0.2 -0.359 66.2-109.8 -75.3 164.5 18.4 57.0 -1.6 77 77 A D H > S+ 0 0 134 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.907 120.5 51.5 -60.4 -41.2 15.0 58.3 -0.8 78 78 A A H > S+ 0 0 55 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.885 112.2 47.3 -63.7 -39.5 13.3 56.0 -3.2 79 79 A V H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.977 113.7 46.7 -62.6 -52.2 15.2 53.0 -1.7 80 80 A N H X S+ 0 0 34 -4,-3.1 4,-2.6 1,-0.3 -2,-0.2 0.870 110.8 50.8 -63.3 -35.8 14.3 54.0 1.8 81 81 A E H X S+ 0 0 115 -4,-2.7 4,-2.0 -5,-0.2 -1,-0.3 0.861 109.3 52.2 -71.5 -33.7 10.7 54.7 1.1 82 82 A K H X S+ 0 0 63 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.948 113.3 43.4 -63.0 -47.5 10.3 51.2 -0.6 83 83 A I H X S+ 0 0 3 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.918 113.0 51.4 -62.4 -44.8 11.8 49.5 2.4 84 84 A K H X S+ 0 0 67 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.904 109.3 53.2 -59.6 -38.5 9.8 51.5 4.9 85 85 A S H X S+ 0 0 52 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.913 107.8 48.6 -62.6 -44.3 6.7 50.6 2.9 86 86 A R H X S+ 0 0 63 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.907 112.7 48.4 -63.6 -41.0 7.4 46.9 3.1 87 87 A I H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.915 109.2 53.3 -66.3 -41.4 8.0 47.1 6.8 88 88 A S H X S+ 0 0 24 -4,-2.8 4,-1.6 1,-0.2 33,-0.4 0.906 107.2 52.2 -56.9 -43.9 4.7 49.1 7.2 89 89 A Q H < S+ 0 0 91 -4,-2.2 4,-0.2 1,-0.2 -1,-0.2 0.856 109.0 49.7 -63.4 -36.5 2.9 46.4 5.3 90 90 A L H >< S+ 0 0 26 -4,-1.6 3,-1.8 1,-0.2 -1,-0.2 0.879 105.6 57.2 -68.9 -35.1 4.4 43.8 7.7 91 91 A L H >< S+ 0 0 9 -4,-2.4 3,-1.7 1,-0.3 33,-0.6 0.895 96.4 64.8 -64.2 -31.0 3.3 45.9 10.7 92 92 A D T 3< S+ 0 0 44 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.664 111.6 35.2 -65.4 -13.7 -0.3 45.7 9.3 93 93 A I T < S+ 0 0 71 -3,-1.8 2,-0.5 -4,-0.2 -1,-0.3 0.147 105.9 89.5-120.2 13.7 -0.2 41.9 10.0 94 94 A H S < S- 0 0 15 -3,-1.7 2,-1.3 -4,-0.2 30,-0.6 -0.967 71.1-136.8-123.8 127.8 1.9 42.1 13.2 95 95 A E - 0 0 15 50,-2.6 2,-1.5 -2,-0.5 30,-0.1 -0.703 26.7-158.2 -81.9 97.6 0.8 42.4 16.8 96 96 A F + 0 0 87 -2,-1.3 2,-0.2 28,-0.4 -1,-0.1 -0.604 44.9 126.9 -88.6 80.5 3.4 45.0 17.8 97 97 A K + 0 0 102 -2,-1.5 4,-0.1 1,-0.1 -1,-0.1 -0.686 23.4 168.5-137.5 75.6 3.4 44.6 21.6 98 98 A C > + 0 0 37 -2,-0.2 3,-1.3 1,-0.2 6,-0.2 0.693 55.6 85.2 -70.3 -22.1 7.0 44.1 22.5 99 99 A G T 3 S+ 0 0 62 1,-0.3 -1,-0.2 5,-0.1 5,-0.1 0.899 105.8 22.0 -47.2 -60.3 6.6 44.5 26.3 100 100 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.257 97.9 125.1 -92.5 12.8 5.7 41.0 27.2 101 101 A C X - 0 0 25 -3,-1.3 3,-1.5 1,-0.1 4,-0.2 -0.550 62.1-137.4 -82.1 141.1 7.2 39.5 24.0 102 102 A N T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 0.468 104.8 46.9 -74.4 -3.1 9.7 36.7 24.3 103 103 A R T > S+ 0 0 11 -5,-0.1 3,-2.2 1,-0.1 4,-0.4 0.288 74.1 118.4-114.8 10.6 11.9 38.2 21.6 104 104 A R T < S+ 0 0 120 -3,-1.5 3,-0.3 1,-0.3 -2,-0.1 0.757 77.7 45.0 -40.9 -40.1 11.8 41.8 23.0 105 105 A E T 3 S+ 0 0 106 1,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.547 127.5 23.1 -91.9 -7.1 15.6 41.9 23.6 106 106 A N S < S+ 0 0 56 -3,-2.2 2,-0.5 406,-0.0 -1,-0.2 -0.094 78.2 145.4-154.1 43.1 16.7 40.4 20.3 107 107 A C > - 0 0 22 -4,-0.4 4,-1.5 -3,-0.3 95,-0.2 -0.666 35.8-157.3 -90.6 127.2 14.1 40.8 17.6 108 108 A E H > S+ 0 0 19 93,-2.2 4,-1.3 -2,-0.5 94,-0.1 0.852 94.2 51.5 -71.2 -30.8 15.1 41.4 14.0 109 109 A F H > S+ 0 0 1 92,-0.7 4,-2.8 2,-0.2 5,-0.2 0.925 105.7 52.1 -75.0 -45.7 11.8 43.0 13.1 110 110 A L H > S+ 0 0 37 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.937 107.8 54.4 -54.8 -42.3 11.8 45.5 16.0 111 111 A K H X S+ 0 0 106 -4,-1.5 4,-2.3 1,-0.2 -1,-0.2 0.898 110.3 46.4 -58.7 -39.0 15.3 46.6 14.9 112 112 A L H X S+ 0 0 11 -4,-1.3 4,-2.2 2,-0.2 6,-0.3 0.909 108.8 53.4 -70.0 -40.2 14.0 47.2 11.4 113 113 A V H X>S+ 0 0 11 -4,-2.8 5,-1.6 1,-0.2 4,-0.9 0.922 114.0 43.9 -59.1 -45.1 10.9 49.1 12.5 114 114 A I H ><5S+ 0 0 93 -4,-2.6 3,-0.5 -5,-0.2 -2,-0.2 0.933 111.1 53.3 -64.3 -44.3 13.2 51.4 14.5 115 115 A K H 3<5S+ 0 0 83 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.892 121.8 29.7 -60.4 -41.4 15.7 51.8 11.8 116 116 A Y H 3<5S- 0 0 32 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.368 100.1-127.6-102.8 1.0 13.2 52.9 9.2 117 117 A K T <<5 - 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0 0 2 -3,-2.4 3,-1.4 -7,-0.1 -151,-0.2 -0.088 63.9-107.7 -71.5 167.5 20.0 22.9 19.1 507 507 A G T 3 S+ 0 0 0 -314,-0.8 -152,-0.3 1,-0.3 -1,-0.1 0.498 115.1 56.8 -77.9 -7.2 16.6 24.4 18.8 508 508 A G T 3 S+ 0 0 0 -154,-2.7 -126,-1.5 -315,-0.1 -127,-0.3 0.242 86.8 111.1 -98.5 7.0 16.4 25.6 22.3 509 509 A Q S < S- 0 0 0 -3,-1.4 -4,-0.1 -155,-0.6 3,-0.1 -0.264 81.2 -77.2 -81.3 165.5 19.6 27.7 22.0 510 510 A P - 0 0 2 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.328 51.8-112.8 -57.6 139.4 19.9 31.5 21.9 511 511 A H - 0 0 19 -3,-0.1 2,-0.4 1,-0.0 -312,-0.1 -0.470 29.1-152.4 -68.6 153.2 19.0 33.1 18.6 512 512 A V - 0 0 21 -314,-0.4 -406,-0.0 -2,-0.1 5,-0.0 -0.991 18.7-116.4-129.1 132.2 21.8 34.7 16.7 513 513 A N >> - 0 0 30 -2,-0.4 4,-2.1 1,-0.1 3,-1.1 -0.417 26.7-116.5 -73.9 149.2 21.3 37.5 14.4 514 514 A P H 3> S+ 0 0 16 0, 0.0 4,-1.2 0, 0.0 -1,-0.1 0.788 112.7 56.9 -54.4 -30.0 22.2 36.7 10.8 515 515 A K H 3> S+ 0 0 66 2,-0.2 4,-0.5 1,-0.2 5,-0.1 0.867 108.7 45.8 -70.8 -33.8 25.0 39.3 10.6 516 516 A D H X> S+ 0 0 57 -3,-1.1 4,-2.5 1,-0.2 3,-0.7 0.811 107.3 58.2 -72.2 -35.1 26.8 37.6 13.6 517 517 A L H 3< S+ 0 0 72 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.860 102.7 55.9 -62.9 -30.2 26.2 34.3 12.0 518 518 A E H 3< S+ 0 0 95 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.757 118.5 31.3 -71.7 -26.9 28.1 35.7 9.0 519 519 A K H << S+ 0 0 138 -3,-0.7 2,-0.4 -4,-0.5 -2,-0.2 0.575 116.9 54.7-111.1 -9.2 31.1 36.6 11.2 520 520 A V S < S- 0 0 31 -4,-2.5 2,-1.5 -5,-0.1 -1,-0.2 -0.987 70.1-139.5-127.8 128.5 31.1 33.9 13.9 521 521 A D > - 0 0 83 -2,-0.4 4,-2.7 1,-0.2 5,-0.3 -0.686 25.5-173.1 -84.8 91.3 31.1 30.1 13.3 522 522 A I H > S+ 0 0 9 -2,-1.5 4,-2.3 1,-0.2 5,-0.3 0.848 76.2 54.2 -59.4 -38.0 28.6 29.5 16.1 523 523 A K H > S+ 0 0 65 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.919 115.3 39.0 -63.8 -44.1 28.8 25.7 15.9 524 524 A K H > S+ 0 0 136 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.918 115.3 51.5 -71.2 -44.6 32.6 25.7 16.3 525 525 A V H X S+ 0 0 40 -4,-2.7 4,-0.8 1,-0.2 -2,-0.2 0.931 113.6 43.8 -66.9 -43.3 32.8 28.5 18.9 526 526 A R H >X S+ 0 0 3 -4,-2.3 3,-0.8 -5,-0.3 4,-0.8 0.926 113.7 51.2 -66.1 -44.0 30.2 26.9 21.2 527 527 A A H >X S+ 0 0 11 -4,-1.7 4,-2.3 -5,-0.3 3,-0.7 0.835 98.1 67.9 -60.5 -30.2 31.8 23.5 20.8 528 528 A S H 3X S+ 0 0 45 -4,-2.1 4,-2.3 1,-0.3 -1,-0.2 0.843 93.1 58.4 -63.2 -31.2 35.2 24.9 21.7 529 529 A V H X S+ 0 0 19 -4,-1.7 4,-1.0 1,-0.2 3,-0.9 0.927 107.0 51.3 -60.3 -48.7 36.7 21.5 29.4 534 534 A D H >< S+ 0 0 1 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.892 106.1 55.8 -52.5 -44.9 37.8 18.0 28.4 535 535 A E H 3< S+ 0 0 96 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.743 113.8 39.8 -64.9 -22.8 41.4 19.2 28.0 536 536 A H H << S+ 0 0 157 -4,-1.0 -1,-0.2 -3,-0.9 2,-0.2 0.514 90.2 106.1-105.9 -3.3 41.5 20.5 31.5 537 537 A L << - 0 0 52 -4,-1.0 -126,-0.1 -3,-0.9 -125,-0.0 -0.537 63.1-143.2 -81.5 142.4 39.5 17.8 33.3 538 538 A S S S+ 0 0 116 -2,-0.2 2,-0.5 1,-0.1 -1,-0.1 0.799 93.6 49.7 -75.5 -27.2 41.4 15.3 35.5 539 539 A K + 0 0 69 -129,-0.2 -127,-2.4 1,-0.1 -1,-0.1 -0.970 58.6 168.5-111.7 130.8 39.2 12.5 34.5 540 540 A R + 0 0 48 -2,-0.5 2,-0.4 -129,-0.3 -1,-0.1 0.185 59.1 73.9-124.1 12.0 38.6 12.2 30.7 541 541 A K S > S- 0 0 8 1,-0.1 3,-2.2 -129,-0.1 4,-0.3 -0.993 75.6-135.9-123.1 133.4 36.9 8.8 30.7 542 542 A S G > S+ 0 0 0 -2,-0.4 3,-1.5 -116,-0.3 6,-0.1 0.842 105.2 58.2 -56.4 -37.1 33.3 8.3 31.9 543 543 A H G 3 S+ 0 0 34 1,-0.3 -1,-0.3 -267,-0.1 -269,-0.0 0.489 99.1 62.1 -78.8 2.0 34.1 5.2 33.9 544 544 A E G < + 0 0 28 -3,-2.2 2,-0.5 4,-0.0 -1,-0.3 0.342 69.9 119.8-101.6 -1.9 36.6 7.3 35.9 545 545 A N <> - 0 0 0 -3,-1.5 4,-3.0 -4,-0.3 5,-0.2 -0.526 55.4-153.6 -61.2 114.1 34.0 9.6 37.3 546 546 A T H > S+ 0 0 61 -2,-0.5 4,-2.2 1,-0.2 5,-0.2 0.887 90.9 47.7 -68.8 -40.9 34.4 9.1 41.0 547 547 A A H > S+ 0 0 5 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.874 115.3 49.4 -64.2 -35.5 30.8 10.0 42.0 548 548 A L H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.922 108.3 51.1 -67.8 -44.7 29.6 7.7 39.2 549 549 A V H X S+ 0 0 59 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.928 110.6 50.0 -60.1 -38.3 31.8 4.9 40.3 550 550 A K H X S+ 0 0 108 -4,-2.2 4,-2.8 1,-0.2 5,-0.4 0.914 108.8 53.0 -63.3 -44.1 30.4 5.2 43.8 551 551 A M H X>S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 5,-1.7 0.935 113.0 42.2 -58.5 -46.7 26.9 5.2 42.5 552 552 A Y H <>S+ 0 0 1 -4,-2.6 5,-3.8 3,-0.2 -2,-0.2 0.949 116.0 48.7 -66.4 -43.2 27.4 2.0 40.5 553 553 A Q H <5S+ 0 0 149 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.866 122.6 32.7 -65.0 -38.7 29.3 0.3 43.3 554 554 A N H <5S+ 0 0 123 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.701 138.1 6.5 -92.1 -22.8 26.7 1.2 46.1 555 555 A Y T <5S+ 0 0 49 -4,-2.0 -3,-0.2 -5,-0.4 8,-0.1 0.748 125.9 33.3-128.1 -55.2 23.5 1.1 44.1 556 556 A F T S- 0 0 101 -2,-0.4 3,-1.5 1,-0.1 6,-0.3 -0.751 81.6-102.9 -99.2 141.9 27.6 -3.5 37.0 559 559 A P T 3 S+ 0 0 18 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.178 100.8 19.9 -57.0 151.2 26.5 -1.7 33.8 560 560 A G T 3 S+ 0 0 28 1,-0.2 2,-0.3 2,-0.0 -282,-0.0 0.496 119.4 62.5 68.7 7.3 24.4 -3.5 31.3 561 561 A E S X> S+ 0 0 126 -3,-1.5 4,-1.9 -5,-0.1 3,-1.0 -0.862 90.6 9.2-141.7-174.7 23.2 -6.0 33.9 562 562 A G H 3> S- 0 0 55 -2,-0.3 4,-1.6 1,-0.2 5,-0.2 -0.060 126.5 -8.2 47.4-133.5 21.3 -6.2 37.2 563 563 A R H 3> S+ 0 0 106 -7,-0.5 4,-2.1 1,-0.2 5,-0.4 0.834 135.0 59.4 -65.2 -32.0 19.5 -3.1 38.3 564 564 A A H <> S+ 0 0 0 -3,-1.0 4,-2.6 -8,-0.9 -2,-0.2 0.957 106.6 42.8 -64.6 -48.8 21.1 -1.1 35.6 565 565 A H H < S+ 0 0 113 -4,-1.9 4,-0.4 -7,-0.3 -1,-0.2 0.901 113.8 55.4 -65.8 -29.9 19.8 -3.0 32.7 566 566 A E H < S+ 0 0 128 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.884 127.1 10.4 -78.6 -27.5 16.4 -3.2 34.3 567 567 A I H < S+ 0 0 10 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.714 118.0 62.0-125.7 -12.3 15.8 0.5 34.8 568 568 A L S < S+ 0 0 0 -4,-2.6 -246,-2.3 -5,-0.4 2,-0.3 0.273 93.8 77.0 -95.6 10.2 18.5 2.5 33.0 569 569 A H B -Q 321 0H 30 -4,-0.4 2,-0.3 -248,-0.2 -248,-0.2 -0.788 51.5-174.1-120.5 165.8 17.5 1.3 29.5 570 570 A F - 0 0 32 -250,-2.7 2,-0.4 -2,-0.3 -3,-0.0 -0.924 5.7-163.1-158.9 126.6 14.7 1.9 27.0 571 571 A K - 0 0 79 -2,-0.3 2,-0.5 -249,-0.0 -255,-0.1 -0.896 16.5-131.2-115.9 146.9 13.9 0.3 23.8 572 572 A Y + 0 0 19 -257,-0.4 -254,-0.1 -2,-0.4 -2,-0.0 -0.835 19.1 179.6-102.3 125.1 11.6 1.5 20.9 573 573 A K 0 0 189 -2,-0.5 -1,-0.1 -257,-0.0 -257,-0.1 0.630 360.0 360.0 -89.5 -23.5 9.0 -0.7 19.5 574 574 A K 0 0 187 -259,-0.1 -2,-0.1 0, 0.0 -259,-0.0 0.349 360.0 360.0-170.1 360.0 7.9 1.9 17.1