==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-APR-10 3MS5 . COMPND 2 MOLECULE: GAMMA-BUTYROBETAINE DIOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.KROJER,G.KOCHAN,M.A.MCDONOUGH,F.VON DELFT,I.K.H.LEUNG,L.HE . 385 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19597.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 22.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 23 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 0 3 0 0 2 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 2 2 3 2 4 1 1 0 1 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 3 1 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 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 0 A S > 0 0 104 0, 0.0 3,-0.9 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 158.8 -22.2 40.3 114.7 2 1 A M G > + 0 0 123 1,-0.2 21,-1.0 2,-0.2 3,-0.8 0.807 360.0 59.0 -53.9 -34.3 -24.6 37.6 115.9 3 2 A A G 3 S+ 0 0 34 1,-0.2 -1,-0.2 20,-0.2 21,-0.1 0.815 111.2 40.1 -64.6 -34.4 -22.0 35.0 114.6 4 3 A C G < S+ 0 0 44 -3,-0.9 2,-0.5 18,-0.1 -1,-0.2 0.191 95.8 98.3 -98.6 7.8 -19.3 36.5 117.0 5 4 A T S < S- 0 0 26 -3,-0.8 18,-2.0 -4,-0.3 2,-0.5 -0.876 74.0-125.3-103.8 129.8 -21.7 37.1 120.1 6 5 A I E +A 22 0A 2 66,-2.7 16,-0.2 -2,-0.5 3,-0.1 -0.602 30.2 172.4 -76.7 120.3 -21.7 34.4 122.9 7 6 A Q E S- 0 0 72 14,-2.6 2,-0.3 -2,-0.5 15,-0.2 0.845 74.5 -6.2 -87.9 -42.9 -25.1 33.0 123.7 8 7 A K E -A 21 0A 103 13,-1.9 13,-2.9 64,-0.1 2,-0.4 -0.981 56.2-166.2-150.8 141.8 -23.8 30.3 126.1 9 8 A A E +A 20 0A 6 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.998 20.8 168.6-123.6 140.5 -20.4 29.0 127.2 10 9 A E E -A 19 0A 75 9,-2.3 9,-2.8 -2,-0.4 2,-0.4 -0.999 36.3-121.1-151.7 140.7 -20.1 25.7 129.1 11 10 A A E +A 18 0A 38 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.751 43.6 172.2 -79.8 130.7 -17.4 23.2 130.2 12 11 A L E >> +A 17 0A 50 5,-2.8 5,-1.8 -2,-0.4 4,-0.6 -0.817 43.3 43.7-129.1 171.3 -18.2 19.7 128.8 13 12 A D T >45S- 0 0 115 -2,-0.3 3,-1.5 1,-0.2 -1,-0.2 0.964 138.2 -39.1 61.0 52.5 -16.6 16.2 128.5 14 13 A G T 345S- 0 0 64 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.844 109.7 -63.1 64.8 30.0 -15.4 16.1 132.1 15 14 A A T 345S+ 0 0 27 2,-0.1 50,-2.9 49,-0.1 -1,-0.3 0.543 115.3 114.6 71.1 8.8 -14.5 19.8 131.9 16 15 A H T <<5S+ 0 0 89 -3,-1.5 16,-3.0 -4,-0.6 17,-0.4 0.512 72.6 44.1 -84.4 -9.9 -11.9 19.0 129.2 17 16 A L E < -AB 12 31A 38 -5,-1.8 -5,-2.8 14,-0.3 2,-0.5 -0.971 67.4-147.7-130.0 145.6 -13.7 20.9 126.4 18 17 A M E -AB 11 30A 0 12,-2.7 12,-2.4 -2,-0.3 2,-0.4 -0.981 16.0-159.4-107.3 137.0 -15.4 24.3 126.3 19 18 A Q E -AB 10 29A 35 -9,-2.8 -9,-2.3 -2,-0.5 2,-0.5 -0.936 1.3-160.5-111.2 132.4 -18.4 24.7 124.1 20 19 A I E -AB 9 28A 0 8,-2.6 8,-2.3 -2,-0.4 2,-0.6 -0.975 4.6-159.0-109.8 124.5 -19.6 28.1 122.8 21 20 A L E -AB 8 27A 38 -13,-2.9 -14,-2.6 -2,-0.5 -13,-1.9 -0.923 22.0-151.9 -93.0 119.6 -23.1 28.4 121.5 22 21 A W E > -A 6 0A 0 4,-2.5 3,-2.0 -2,-0.6 -16,-0.2 -0.448 28.1-103.5 -89.5 165.5 -23.1 31.5 119.3 23 22 A Y T 3 S+ 0 0 94 -18,-2.0 -20,-0.2 -21,-1.0 -21,-0.1 0.698 121.3 60.5 -67.7 -15.1 -26.0 33.8 118.7 24 23 A D T 3 S- 0 0 62 -22,-0.7 -1,-0.3 -19,-0.2 -21,-0.1 0.467 119.4-110.7 -85.1 1.6 -26.5 32.3 115.2 25 24 A E S < S+ 0 0 158 -3,-2.0 -2,-0.1 1,-0.3 -22,-0.1 0.310 76.1 133.4 86.3 -3.6 -27.0 28.9 116.9 26 25 A E - 0 0 123 -5,-0.1 -4,-2.5 1,-0.0 2,-0.4 -0.339 47.1-139.5 -70.4 157.7 -23.7 27.4 115.7 27 26 A E E -B 21 0A 121 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.956 14.9-169.0-124.5 137.9 -21.5 25.6 118.2 28 27 A S E -B 20 0A 5 -8,-2.3 -8,-2.6 -2,-0.4 2,-0.4 -0.961 8.8-150.1-124.4 152.1 -17.7 25.7 118.6 29 28 A L E -B 19 0A 79 -2,-0.3 68,-0.8 -10,-0.2 -10,-0.2 -0.956 9.9-173.6-126.4 138.5 -15.5 23.4 120.7 30 29 A Y E -B 18 0A 0 -12,-2.4 -12,-2.7 -2,-0.4 2,-0.1 -0.980 26.0-123.5-134.1 117.1 -12.2 24.3 122.4 31 30 A P E > -B 17 0A 43 0, 0.0 4,-2.1 0, 0.0 3,-0.3 -0.375 16.9-132.6 -60.6 133.6 -10.0 21.8 124.2 32 31 A A H > S+ 0 0 0 -16,-3.0 4,-2.3 1,-0.2 5,-0.2 0.870 107.3 54.7 -50.7 -42.3 -9.2 22.9 127.8 33 32 A V H > S+ 0 0 49 -17,-0.4 4,-2.3 30,-0.2 -1,-0.2 0.907 107.9 49.2 -63.0 -36.8 -5.5 22.1 127.2 34 33 A W H > S+ 0 0 54 -3,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.879 109.9 50.9 -69.0 -41.6 -5.4 24.5 124.2 35 34 A L H < S+ 0 0 0 -4,-2.1 3,-0.5 2,-0.2 -2,-0.2 0.951 112.4 46.2 -61.7 -45.8 -7.1 27.3 126.1 36 35 A R H >< S+ 0 0 14 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.935 110.9 52.9 -65.1 -42.5 -4.6 27.0 129.0 37 36 A D H 3< S+ 0 0 38 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.762 113.6 45.3 -59.8 -29.0 -1.7 26.9 126.5 38 37 A N T 3< S+ 0 0 31 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.150 74.9 148.0-110.0 22.3 -3.0 30.1 124.9 39 38 A C < - 0 0 1 -3,-1.6 15,-0.2 1,-0.1 48,-0.1 -0.305 38.5-151.2 -48.5 127.2 -3.7 32.1 128.0 40 39 A P + 0 0 65 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.335 52.8 121.9 -89.6 8.3 -3.1 35.8 127.0 41 40 A C S >> S- 0 0 40 43,-0.1 4,-2.0 1,-0.1 3,-0.9 -0.244 79.0-103.8 -70.8 165.1 -2.1 37.0 130.5 42 41 A S T 34 S+ 0 0 93 1,-0.3 -1,-0.1 2,-0.2 5,-0.1 0.726 119.4 55.4 -64.9 -24.2 1.3 38.6 131.1 43 42 A D T 34 S+ 0 0 111 1,-0.2 -1,-0.3 3,-0.1 3,-0.1 0.858 120.4 30.2 -70.1 -35.1 2.7 35.5 132.8 44 43 A C T <4 S+ 0 0 3 -3,-0.9 9,-1.9 1,-0.2 10,-1.9 0.601 122.1 44.0 -98.9 -17.2 1.9 33.3 129.8 45 44 A Y E < -C 52 0B 66 -4,-2.0 2,-1.0 7,-0.3 7,-0.2 -0.996 63.2-144.6-146.4 123.9 2.1 35.8 126.9 46 45 A L E >>> -C 51 0B 81 5,-3.1 5,-1.6 -2,-0.4 4,-1.2 -0.785 17.3-166.6 -91.3 97.9 4.6 38.4 126.0 47 46 A D T 345S+ 0 0 98 -2,-1.0 3,-0.5 1,-0.3 -1,-0.2 0.874 82.6 57.2 -59.6 -38.6 2.4 41.1 124.4 48 47 A S T 345S+ 0 0 113 1,-0.2 -1,-0.3 2,-0.1 -2,-0.0 0.837 119.3 33.2 -62.0 -31.9 5.3 43.2 122.9 49 48 A A T <45S- 0 0 57 -3,-0.9 -1,-0.2 2,-0.2 -2,-0.2 0.502 100.3-133.4 -94.6 -12.6 6.4 40.1 121.0 50 49 A K T <5 + 0 0 131 -4,-1.2 2,-0.3 -3,-0.5 -3,-0.2 0.910 65.8 130.5 50.7 49.7 2.9 38.6 120.5 51 50 A A E < -C 46 0B 44 -5,-1.6 -5,-3.1 0, 0.0 2,-0.5 -0.919 65.9-101.6-137.1 154.2 4.5 35.4 121.7 52 51 A R E +C 45 0B 122 -2,-0.3 -7,-0.3 -7,-0.2 -8,-0.1 -0.613 27.6 175.1 -79.4 121.4 4.0 32.5 124.1 53 52 A K + 0 0 100 -9,-1.9 -8,-0.2 -2,-0.5 -1,-0.2 0.683 51.6 107.7 -87.5 -28.9 6.1 32.7 127.4 54 53 A L - 0 0 24 -10,-1.9 2,-0.3 -15,-0.2 -10,-0.1 -0.279 66.1-137.7 -54.2 134.0 4.3 29.6 128.8 55 54 A L > - 0 0 103 1,-0.1 3,-1.1 0, 0.0 4,-0.4 -0.682 16.5-123.3 -92.1 152.6 6.5 26.5 128.8 56 55 A V G > S+ 0 0 120 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.896 114.7 63.7 -51.9 -41.5 5.5 23.0 127.9 57 56 A E G 3 S+ 0 0 165 1,-0.3 -1,-0.2 3,-0.1 -3,-0.0 0.765 99.8 52.4 -57.4 -26.5 6.7 22.1 131.4 58 57 A A G < S+ 0 0 56 -3,-1.1 2,-0.6 2,-0.1 -1,-0.3 0.566 90.0 94.9 -83.6 -13.2 4.0 24.3 132.9 59 58 A L < - 0 0 32 -3,-1.7 2,-0.8 -4,-0.4 -26,-0.0 -0.723 63.1-151.1 -96.5 116.5 1.1 22.7 130.9 60 59 A D > - 0 0 82 -2,-0.6 3,-1.8 1,-0.2 -24,-0.1 -0.768 8.9-158.8 -77.7 109.3 -0.9 19.9 132.6 61 60 A V T 3 S+ 0 0 105 -2,-0.8 -28,-0.2 1,-0.3 -1,-0.2 0.688 91.3 52.2 -68.9 -16.4 -2.0 17.9 129.5 62 61 A N T 3 S+ 0 0 124 -30,-0.1 -1,-0.3 -29,-0.1 -2,-0.0 0.150 84.8 140.4 -97.5 14.2 -4.9 16.4 131.5 63 62 A I < - 0 0 12 -3,-1.8 2,-0.3 -47,-0.0 -30,-0.2 -0.210 29.8-171.1 -64.0 145.6 -6.2 19.9 132.6 64 63 A G - 0 0 12 -32,-0.1 2,-0.3 -31,-0.1 -48,-0.2 -0.903 34.6 -90.4-129.3 162.1 -9.9 20.6 132.8 65 64 A I - 0 0 11 -50,-2.9 14,-0.2 -2,-0.3 3,-0.1 -0.560 30.2-167.4 -71.4 127.9 -11.7 23.9 133.4 66 65 A K S S- 0 0 152 12,-2.3 2,-0.3 1,-0.4 13,-0.2 0.877 71.1 -4.1 -83.0 -45.1 -12.4 24.5 137.1 67 66 A G E -D 78 0C 24 11,-1.8 11,-2.5 -52,-0.1 -1,-0.4 -0.985 61.9-169.8-148.2 154.2 -14.8 27.3 136.7 68 67 A L E +D 77 0C 38 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.984 8.0 170.2-146.8 128.8 -16.3 29.4 133.8 69 68 A I E -D 76 0C 121 7,-2.5 7,-3.1 -2,-0.3 2,-0.3 -0.917 14.4-179.7-127.6 166.9 -18.3 32.5 133.5 70 69 A F E -D 75 0C 81 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.987 20.2-164.7-156.8 160.7 -19.2 34.6 130.4 71 70 A D - 0 0 69 3,-2.4 3,-0.3 -2,-0.3 -65,-0.1 -0.712 57.0 -75.4-130.1-169.2 -20.9 37.5 128.9 72 71 A R S S+ 0 0 173 -2,-0.2 -66,-2.7 1,-0.2 3,-0.1 0.724 128.2 29.7 -60.5 -22.6 -21.6 38.3 125.2 73 72 A K S S+ 0 0 84 1,-0.2 16,-3.1 -68,-0.2 2,-0.3 0.533 119.8 25.9-121.6 -6.0 -18.0 39.2 124.4 74 73 A K E - E 0 88C 79 14,-0.3 -3,-2.4 -3,-0.3 2,-0.4 -0.994 54.1-139.7-155.2 158.7 -15.7 37.2 126.7 75 74 A V E -DE 70 87C 0 12,-2.3 12,-2.2 -2,-0.3 2,-0.5 -0.943 14.4-155.1-118.3 144.9 -15.2 34.1 128.8 76 75 A Y E -DE 69 86C 45 -7,-3.1 -7,-2.5 -2,-0.4 2,-0.4 -0.989 16.7-170.2-123.7 121.3 -13.5 34.1 132.2 77 76 A I E -DE 68 85C 0 8,-2.9 8,-2.5 -2,-0.5 2,-0.4 -0.953 14.9-157.8-122.0 131.1 -11.9 30.8 133.2 78 77 A T E -DE 67 84C 64 -11,-2.5 -12,-2.3 -2,-0.4 -11,-1.8 -0.899 17.9-147.4-101.1 142.6 -10.4 29.5 136.5 79 78 A W > - 0 0 2 4,-2.8 3,-2.4 -2,-0.4 -14,-0.1 -0.643 27.1-105.4-107.0 158.2 -8.0 26.6 136.4 80 79 A P T 3 S+ 0 0 73 0, 0.0 -15,-0.1 0, 0.0 -1,-0.1 0.813 121.2 50.2 -56.6 -31.2 -7.4 23.8 139.0 81 80 A D T 3 S- 0 0 106 2,-0.0 3,-0.1 1,-0.0 -3,-0.0 0.290 124.4-102.1 -88.8 9.6 -4.1 25.4 140.2 82 81 A E S < S+ 0 0 174 -3,-2.4 -1,-0.0 1,-0.3 2,-0.0 0.398 73.9 143.8 83.1 1.2 -5.8 28.8 140.6 83 82 A H - 0 0 32 -5,-0.1 -4,-2.8 1,-0.0 2,-0.4 -0.372 38.1-146.9 -64.5 156.3 -4.5 30.3 137.4 84 83 A Y E -E 78 0C 106 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.994 15.8-174.5-137.0 130.7 -7.0 32.6 135.7 85 84 A S E -E 77 0C 1 -8,-2.5 -8,-2.9 -2,-0.4 2,-0.4 -0.977 12.7-159.5-131.8 147.5 -7.6 33.4 132.0 86 85 A E E -E 76 0C 79 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.984 11.0-172.6-122.7 133.1 -9.8 35.7 129.8 87 86 A F E -E 75 0C 3 -12,-2.2 -12,-2.3 -2,-0.4 2,-0.3 -0.985 19.5-130.9-127.0 132.5 -10.6 35.0 126.1 88 87 A Q E > -E 74 0C 113 -2,-0.4 4,-2.3 -14,-0.2 -14,-0.3 -0.637 16.1-127.4 -82.9 144.2 -12.4 37.4 123.8 89 88 A A H > S+ 0 0 1 -16,-3.1 4,-2.8 -2,-0.3 5,-0.1 0.874 107.8 49.0 -54.1 -49.2 -15.3 36.2 121.6 90 89 A D H > S+ 0 0 93 -17,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.908 111.1 51.4 -63.5 -39.8 -13.9 37.3 118.3 91 90 A W H > S+ 0 0 72 1,-0.2 4,-1.2 2,-0.2 -2,-0.2 0.921 113.3 44.9 -59.3 -46.2 -10.5 35.7 119.0 92 91 A L H < S+ 0 0 0 -4,-2.3 3,-0.4 2,-0.2 -2,-0.2 0.924 110.2 54.7 -65.4 -45.7 -12.3 32.4 119.8 93 92 A K H >< S+ 0 0 39 -4,-2.8 3,-1.5 1,-0.2 -2,-0.2 0.909 106.7 49.7 -55.3 -48.4 -14.6 32.6 116.8 94 93 A K H 3< S+ 0 0 111 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.819 112.9 50.1 -58.4 -31.8 -11.7 33.0 114.3 95 94 A R T 3< S+ 0 0 78 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.163 75.9 145.4-100.1 14.2 -10.0 30.0 116.0 96 95 A C < - 0 0 8 -3,-1.5 -66,-0.1 1,-0.1 -3,-0.1 -0.233 50.5-135.3 -48.6 135.8 -13.0 27.6 115.9 97 96 A F + 0 0 84 -68,-0.8 -1,-0.1 4,-0.1 -67,-0.1 0.450 64.8 121.8 -81.4 -0.1 -11.8 24.0 115.4 98 97 A S S > S- 0 0 56 1,-0.1 4,-2.7 -69,-0.1 5,-0.3 -0.309 73.9-120.6 -57.0 147.0 -14.5 23.2 112.8 99 98 A K H > S+ 0 0 145 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.921 113.0 52.5 -57.1 -44.8 -13.0 22.1 109.5 100 99 A Q H > S+ 0 0 173 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.897 112.3 44.4 -58.0 -44.6 -14.8 25.1 107.7 101 100 A A H > S+ 0 0 23 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.903 114.3 48.3 -67.9 -47.1 -13.3 27.6 110.1 102 101 A R H X S+ 0 0 110 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.925 112.6 49.6 -58.2 -43.8 -9.8 26.1 110.1 103 102 A A H X S+ 0 0 30 -4,-2.7 4,-2.1 -5,-0.3 -2,-0.2 0.860 109.4 51.7 -66.4 -38.3 -9.8 26.0 106.2 104 103 A K H X S+ 0 0 108 -4,-1.7 4,-1.8 -5,-0.2 -1,-0.2 0.928 110.8 47.4 -62.0 -44.6 -10.9 29.6 105.9 105 104 A L H X S+ 0 0 32 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.907 109.1 53.6 -67.3 -41.8 -8.2 30.7 108.2 106 105 A Q H X S+ 0 0 100 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.911 107.9 52.3 -59.7 -39.1 -5.5 28.7 106.3 107 106 A R H X S+ 0 0 139 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.909 109.2 49.3 -58.7 -45.5 -6.7 30.4 103.0 108 107 A E H < S+ 0 0 62 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.856 116.0 43.3 -65.8 -33.0 -6.3 33.9 104.7 109 108 A L H < S+ 0 0 67 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.846 126.7 25.5 -78.9 -38.8 -2.8 33.0 105.9 110 109 A F H < S- 0 0 104 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.468 83.5-138.0-117.6 -4.2 -1.3 31.2 102.8 111 110 A F < + 0 0 29 -4,-2.1 -4,-0.1 -5,-0.2 -3,-0.1 0.914 29.6 176.7 52.3 56.0 -3.2 32.6 99.7 112 111 A P + 0 0 74 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.618 31.0 126.4 -71.4 -11.6 -3.5 29.1 98.0 113 112 A E - 0 0 118 -6,-0.2 2,-0.4 1,-0.1 0, 0.0 -0.172 40.1-173.5 -50.8 127.0 -5.6 30.3 95.0 114 113 A C - 0 0 59 34,-0.1 2,-0.7 35,-0.0 34,-0.2 -0.993 18.5-158.7-130.5 129.0 -3.7 29.0 91.9 115 114 A Q - 0 0 96 32,-2.4 2,-0.1 -2,-0.4 -2,-0.0 -0.915 16.5-151.7-110.1 104.7 -4.6 29.8 88.3 116 115 A Y - 0 0 73 -2,-0.7 2,-0.3 120,-0.1 33,-0.1 -0.439 18.6-172.1 -70.3 147.9 -3.0 27.2 86.0 117 116 A W - 0 0 9 -2,-0.1 117,-0.4 31,-0.1 120,-0.2 -0.982 18.9-175.1-147.7 153.9 -2.1 28.3 82.5 118 117 A G > - 0 0 2 -2,-0.3 3,-2.0 115,-0.1 209,-0.3 -0.280 68.0 -45.2-118.7-154.7 -0.9 27.0 79.1 119 118 A S T 3 S+ 0 0 55 207,-2.6 211,-0.2 1,-0.3 208,-0.1 0.635 126.0 73.3 -59.4 -13.1 0.0 28.8 75.8 120 119 A E T 3 + 0 0 119 206,-0.3 -1,-0.3 209,-0.1 209,-0.1 0.496 69.3 143.9 -78.2 -3.4 -3.1 31.0 76.2 121 120 A L < - 0 0 12 -3,-2.0 2,-0.7 1,-0.1 -4,-0.0 -0.037 44.5-151.2 -42.6 129.7 -1.4 33.0 79.1 122 121 A Q - 0 0 167 3,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.944 29.6-128.7-100.5 103.8 -2.2 36.7 79.2 123 122 A L - 0 0 20 -2,-0.7 28,-0.1 1,-0.1 -2,-0.0 -0.428 20.2-122.7 -65.1 114.7 1.0 37.8 80.9 124 123 A P - 0 0 30 0, 0.0 28,-3.2 0, 0.0 2,-0.4 -0.371 36.2-168.2 -63.4 137.3 0.0 39.9 83.9 125 124 A T E +f 152 0D 58 26,-0.2 2,-0.3 28,-0.0 28,-0.2 -0.995 15.7 165.7-137.6 128.3 1.6 43.4 83.5 126 125 A L E -f 153 0D 37 26,-2.3 28,-2.4 -2,-0.4 2,-0.4 -0.925 41.5 -93.5-131.8 164.8 2.1 46.3 85.8 127 126 A D E > -f 154 0D 55 -2,-0.3 4,-1.8 26,-0.2 28,-0.2 -0.646 26.9-141.2 -81.6 132.1 4.2 49.5 85.9 128 127 A F H > S+ 0 0 0 26,-2.8 4,-1.9 -2,-0.4 5,-0.1 0.911 100.0 43.1 -57.4 -54.7 7.5 49.3 87.7 129 128 A E H > S+ 0 0 95 25,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.860 111.5 55.5 -67.2 -34.4 7.5 52.7 89.4 130 129 A D H > S+ 0 0 55 2,-0.2 4,-2.8 1,-0.2 8,-0.3 0.886 106.8 51.0 -61.0 -41.9 3.8 52.4 90.3 131 130 A V H < S+ 0 0 0 -4,-1.8 7,-0.2 1,-0.2 -2,-0.2 0.899 113.0 45.8 -65.3 -38.2 4.7 49.1 92.1 132 131 A L H < S+ 0 0 40 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.893 121.8 36.3 -69.0 -37.3 7.5 50.9 94.0 133 132 A R H < S+ 0 0 79 -4,-2.2 2,-0.5 -5,-0.1 -2,-0.2 0.843 111.6 54.3 -88.4 -35.6 5.4 53.9 94.9 134 133 A Y X - 0 0 113 -4,-2.8 4,-2.5 -5,-0.2 5,-0.2 -0.875 57.7-152.8-117.7 125.0 1.8 52.6 95.6 135 134 A D H > S+ 0 0 63 -2,-0.5 4,-2.7 2,-0.2 5,-0.2 0.860 98.6 59.3 -59.8 -35.1 0.7 49.9 98.0 136 135 A E H > S+ 0 0 121 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.929 111.2 41.6 -59.5 -41.9 -2.4 49.1 95.9 137 136 A H H > S+ 0 0 66 -7,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.889 112.8 51.8 -72.7 -41.8 -0.0 48.2 93.0 138 137 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 -8,-0.3 5,-0.2 0.889 110.7 51.4 -62.5 -35.2 2.5 46.4 95.1 139 138 A Y H X S+ 0 0 53 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.947 109.3 47.5 -63.5 -50.2 -0.4 44.3 96.4 140 139 A K H X S+ 0 0 99 -4,-2.0 4,-2.1 -5,-0.2 5,-0.2 0.898 111.8 54.9 -57.4 -39.4 -1.7 43.4 93.0 141 140 A W H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.968 114.1 35.5 -57.8 -58.5 2.0 42.6 92.1 142 141 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.878 116.5 53.4 -71.9 -34.1 2.6 40.1 94.8 143 142 A S H X S+ 0 0 18 -4,-2.7 4,-2.3 -5,-0.2 -1,-0.2 0.913 112.8 44.8 -64.9 -40.1 -0.9 38.6 94.9 144 143 A T H X>S+ 0 0 15 -4,-2.1 4,-3.2 -5,-0.3 5,-1.1 0.913 109.1 56.4 -72.0 -39.1 -0.7 37.9 91.1 145 144 A L H X5S+ 0 0 0 -4,-2.4 4,-0.8 -5,-0.2 197,-0.2 0.911 111.8 43.9 -53.9 -46.8 2.8 36.5 91.5 146 145 A K H <5S+ 0 0 50 -4,-2.3 -2,-0.2 2,-0.1 -1,-0.2 0.913 121.4 37.5 -64.1 -48.4 1.4 34.0 94.0 147 146 A K H <5S+ 0 0 54 -4,-2.3 -32,-2.4 -5,-0.2 -2,-0.2 0.932 131.8 23.1 -75.9 -48.9 -1.7 33.1 92.1 148 147 A V H <5S- 0 0 11 -4,-3.2 -3,-0.2 -34,-0.2 -2,-0.1 0.764 96.6-128.0 -89.4 -31.2 -0.5 33.1 88.4 149 148 A G S < S- 0 0 78 1,-0.1 3,-0.6 61,-0.1 -2,-0.2 -0.908 84.0 -97.2-124.1 150.5 20.6 50.4 84.1 160 159 A P T 3 S+ 0 0 74 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.182 96.4 62.1 -58.9 160.5 21.6 47.9 86.8 161 160 A G T 3> + 0 0 27 -4,-0.0 4,-1.1 0, 0.0 0, 0.0 0.343 68.1 104.8 104.7 -5.5 20.0 48.4 90.3 162 161 A E H <> S+ 0 0 6 -3,-0.6 4,-1.6 2,-0.2 3,-0.4 0.931 79.6 49.5 -79.7 -44.1 16.3 47.9 89.4 163 162 A V H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.851 107.3 58.8 -60.0 -32.7 15.9 44.4 90.8 164 163 A S H > S+ 0 0 55 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.860 102.5 52.1 -63.1 -36.4 17.5 45.7 94.0 165 164 A K H X S+ 0 0 94 -4,-1.1 4,-1.8 -3,-0.4 -1,-0.2 0.893 110.0 48.4 -64.9 -41.3 14.7 48.3 94.3 166 165 A L H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.882 108.6 55.2 -67.1 -36.7 12.1 45.5 94.0 167 166 A G H X S+ 0 0 1 -4,-2.2 4,-3.5 2,-0.2 -2,-0.2 0.894 108.0 47.6 -60.8 -43.1 14.0 43.5 96.6 168 167 A K H < S+ 0 0 95 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.870 108.2 55.4 -64.8 -37.5 13.8 46.4 99.1 169 168 A R H < S+ 0 0 48 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.885 115.0 39.6 -63.6 -36.7 10.1 46.7 98.3 170 169 A M H < S- 0 0 2 -4,-2.0 -2,-0.2 -5,-0.1 -3,-0.2 0.965 126.0-101.7 -73.4 -56.3 9.7 43.0 99.3 171 170 A G S < S- 0 0 30 -4,-3.5 2,-0.3 -5,-0.2 -4,-0.1 -0.232 78.7 -17.0 168.1 -64.0 12.2 43.3 102.2 172 171 A F - 0 0 139 197,-0.1 197,-0.4 -6,-0.1 2,-0.1 -0.962 63.3-110.3-159.2 157.2 15.4 41.8 101.1 173 172 A L - 0 0 38 -2,-0.3 2,-0.7 195,-0.1 195,-0.3 -0.309 34.3-106.5 -83.6 169.5 16.9 39.6 98.4 174 173 A Y - 0 0 59 193,-3.0 193,-0.4 6,-0.2 2,-0.2 -0.900 32.6-141.5-107.5 103.2 18.3 36.1 98.8 175 174 A L + 0 0 81 -2,-0.7 2,-0.2 191,-0.1 5,-0.2 -0.474 28.3 168.1 -70.5 131.5 22.1 36.0 98.6 176 175 A T B > -K 179 0E 13 3,-1.1 3,-2.4 -2,-0.2 5,-0.1 -0.813 54.1 -85.5-131.0 179.7 23.7 33.0 96.8 177 176 A F T 3 S+ 0 0 65 1,-0.3 90,-2.7 -2,-0.2 91,-0.6 0.625 125.4 61.7 -63.0 -17.4 27.1 32.1 95.5 178 177 A Y T 3 S- 0 0 11 1,-0.3 -1,-0.3 88,-0.2 3,-0.1 0.441 118.0-104.6 -86.8 1.2 26.3 34.0 92.3 179 178 A G B < -K 176 0E 7 -3,-2.4 -3,-1.1 1,-0.2 -1,-0.3 -0.424 37.7 -61.9 113.6 179.1 25.9 37.2 94.3 180 179 A H S S- 0 0 107 1,-0.2 187,-0.4 -5,-0.2 2,-0.3 0.880 128.2 -0.7 -66.6 -43.0 23.3 39.6 95.7 181 180 A T S S- 0 0 29 -3,-0.1 2,-0.3 185,-0.1 -1,-0.2 -0.891 82.3-147.0-134.7 168.0 22.3 40.1 92.1 182 181 A W E -H 365 0D 15 183,-2.0 183,-2.5 -2,-0.3 2,-0.6 -0.970 11.1-125.5-144.2 151.5 24.0 38.6 88.9 183 182 A Q E -H 364 0D 46 -2,-0.3 2,-1.0 181,-0.2 181,-0.2 -0.885 13.2-153.3-106.6 113.5 24.7 39.5 85.4 184 183 A V E +H 363 0D 10 179,-3.2 179,-1.6 -2,-0.6 2,-0.3 -0.774 48.8 122.7 -86.2 101.9 23.4 37.2 82.6 185 184 A Q S S- 0 0 31 -2,-1.0 2,-0.3 177,-0.2 177,-0.1 -0.957 72.6 -83.3-151.5 159.6 25.8 37.9 79.8 186 185 A D - 0 0 67 175,-0.4 2,-0.4 -2,-0.3 10,-0.3 -0.567 55.7-171.9 -67.8 123.2 28.3 35.9 77.6 187 186 A K > - 0 0 65 8,-2.5 3,-1.2 -2,-0.3 2,-0.1 -0.976 28.4-114.5-127.2 139.8 31.5 35.6 79.7 188 187 A I T 3 S+ 0 0 152 -2,-0.4 3,-0.1 1,-0.3 8,-0.0 -0.432 108.7 11.2 -63.1 137.2 35.0 34.3 79.0 189 188 A D T 3 S- 0 0 152 1,-0.2 -1,-0.3 -2,-0.1 0, 0.0 0.849 96.5-153.7 54.9 41.2 35.6 31.2 81.1 190 189 A A < - 0 0 40 -3,-1.2 -1,-0.2 5,-0.2 3,-0.1 -0.122 15.0-156.0 -47.6 132.5 31.9 31.2 81.9 191 190 A N S S+ 0 0 41 -3,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.414 79.4 33.9 -91.4 5.9 31.1 29.5 85.3 192 191 A N S > S- 0 0 35 3,-0.1 3,-1.9 1,-0.1 -1,-0.1 -0.982 79.8-121.8-159.5 138.0 27.6 28.6 84.2 193 192 A V G > S+ 0 0 75 -2,-0.3 3,-0.7 1,-0.3 5,-0.3 0.801 111.1 69.5 -54.0 -25.7 25.9 27.7 80.9 194 193 A A G 3 S+ 0 0 18 1,-0.3 2,-0.8 3,-0.1 -1,-0.3 0.847 87.8 63.9 -56.4 -35.0 23.7 30.7 81.6 195 194 A Y G < S+ 0 0 8 -3,-1.9 -8,-2.5 -11,-0.1 -1,-0.3 -0.240 95.1 73.0 -94.6 45.8 26.7 33.1 80.9 196 195 A T S < S- 0 0 40 -2,-0.8 -8,-0.0 -3,-0.7 -10,-0.0 -0.807 92.0-105.4-139.4 179.0 27.1 32.0 77.3 197 196 A T S S+ 0 0 33 -2,-0.2 156,-2.4 155,-0.1 31,-0.1 0.336 80.0 117.7 -92.2 8.0 25.1 32.7 74.1 198 197 A G S S- 0 0 28 -5,-0.3 -2,-0.2 154,-0.2 2,-0.1 -0.233 74.6 -92.3 -74.5 165.4 23.7 29.2 74.0 199 198 A K - 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