==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE/LYASE SUBSTRATE 28-APR-11 3RQX . COMPND 2 MOLECULE: ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR I.A.SHUMILIN,M.CYMBOROWSKI,A.JOACHIMIAK,W.MINOR,MIDWEST CENT . 277 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12503.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 204 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 2.9 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 16 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 3 0 0 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 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 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 A 0 0 131 0, 0.0 167,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-171.7 41.0 -13.8 37.1 2 1 A M - 0 0 74 2,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.089 360.0-105.6-106.2 18.5 43.2 -10.8 36.3 3 2 A N - 0 0 151 1,-0.2 0, 0.0 2,-0.0 0, 0.0 0.899 51.6-178.5 46.1 58.0 41.6 -9.0 39.2 4 3 A V - 0 0 20 197,-0.1 -1,-0.2 1,-0.1 197,-0.1 -0.639 25.9-121.7 -79.7 132.5 39.5 -6.7 37.2 5 4 A P - 0 0 64 0, 0.0 197,-2.4 0, 0.0 2,-0.3 -0.365 18.5-116.8 -77.3 155.1 37.5 -4.4 39.5 6 5 A F B -a 202 0A 76 195,-0.2 2,-1.1 197,-0.1 197,-0.2 -0.630 20.4-122.3 -84.5 140.0 33.7 -4.2 39.6 7 6 A W - 0 0 7 195,-2.4 2,-0.1 -2,-0.3 194,-0.0 -0.774 49.2-161.7 -79.5 103.9 32.0 -1.0 38.7 8 7 A T >> - 0 0 42 -2,-1.1 4,-2.2 195,-0.1 3,-0.7 -0.349 32.8-100.2 -95.5 171.6 30.2 -0.7 42.0 9 8 A E H 3> S+ 0 0 70 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.853 121.9 58.1 -58.1 -37.4 27.2 1.2 43.3 10 9 A E H 3> S+ 0 0 126 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.886 107.0 47.2 -61.7 -41.0 29.6 3.7 44.9 11 10 A H H <> S+ 0 0 73 -3,-0.7 4,-0.8 2,-0.2 -2,-0.2 0.879 111.9 50.2 -66.4 -40.6 31.1 4.5 41.5 12 11 A V H >X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 3,-1.1 0.953 110.3 49.3 -61.8 -49.0 27.7 4.8 39.8 13 12 A R H 3< S+ 0 0 108 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.893 111.3 50.8 -60.7 -36.4 26.4 7.2 42.5 14 13 A A H 3< S+ 0 0 87 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.635 118.7 35.6 -75.1 -17.8 29.6 9.3 42.2 15 14 A T H << S+ 0 0 30 -3,-1.1 -2,-0.2 -4,-0.8 -1,-0.2 0.540 81.2 110.4-117.9 -13.8 29.4 9.7 38.4 16 15 A L < - 0 0 23 -4,-2.0 2,-0.1 260,-0.2 214,-0.0 -0.438 67.8-119.6 -67.3 139.7 25.7 9.9 37.4 17 16 A P - 0 0 35 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.433 15.3-120.9 -83.6 157.5 24.9 13.4 36.1 18 17 A E - 0 0 168 -2,-0.1 2,-0.4 211,-0.1 259,-0.0 -0.437 7.3-145.1 -83.4 150.8 22.4 16.0 37.4 19 18 A R - 0 0 133 -2,-0.2 36,-0.0 4,-0.0 210,-0.0 -0.777 32.7-157.4-113.9 89.5 19.6 17.4 35.4 20 19 A D > - 0 0 82 -2,-0.4 3,-1.6 1,-0.1 0, 0.0 -0.143 25.4-111.8 -79.0 165.0 19.5 20.8 36.7 21 20 A A T 3 S+ 0 0 99 1,-0.3 -1,-0.1 3,-0.0 0, 0.0 0.803 113.4 55.4 -57.9 -33.4 16.7 23.4 36.7 22 21 A E T 3 S+ 0 0 165 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.537 86.3 111.4 -84.1 -3.1 18.4 25.7 34.2 23 22 A S < - 0 0 37 -3,-1.6 2,-0.3 2,-0.0 -4,-0.0 -0.187 46.9-161.9 -75.1 157.9 18.9 23.1 31.5 24 23 A H >> - 0 0 127 1,-0.0 3,-1.5 0, 0.0 4,-0.6 -0.858 40.9 -98.1-128.0 168.9 17.3 22.8 28.1 25 24 A K G >4 S+ 0 0 130 -2,-0.3 3,-1.5 1,-0.3 4,-0.4 0.872 120.3 64.8 -67.8 -30.2 17.0 19.8 25.9 26 25 A G G >4 S+ 0 0 42 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.821 91.0 65.5 -54.5 -31.6 20.0 21.0 23.8 27 26 A T G <4 S+ 0 0 59 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.825 105.2 45.2 -56.1 -35.7 22.2 20.6 26.9 28 27 A Y G << S- 0 0 14 -3,-1.5 29,-0.8 -4,-0.6 -1,-0.3 0.355 109.2-136.9 -97.8 -0.0 21.5 16.9 26.6 29 28 A G < - 0 0 5 -3,-1.1 29,-2.1 -4,-0.4 28,-2.0 0.308 13.0 -79.2 81.0 162.3 22.1 16.6 22.9 30 29 A T E -b 58 0A 38 27,-0.2 68,-2.8 26,-0.1 69,-0.7 -0.951 41.9-158.3-104.6 124.6 20.6 14.9 19.9 31 30 A A E -bc 59 99A 0 27,-2.6 29,-2.7 -2,-0.5 2,-0.5 -0.740 5.6-145.7 -98.0 150.0 21.3 11.2 19.4 32 31 A L E -bc 60 100A 0 67,-2.0 69,-2.6 -2,-0.3 2,-0.5 -0.976 10.1-167.3-114.3 126.2 21.1 9.3 16.2 33 32 A L E -bc 61 101A 0 27,-2.8 29,-2.9 -2,-0.5 2,-0.8 -0.958 4.0-168.2-115.3 115.1 20.0 5.7 16.2 34 33 A L E +bc 62 102A 0 67,-3.4 69,-2.2 -2,-0.5 2,-0.3 -0.876 43.7 118.2-102.6 97.8 20.6 3.7 13.0 35 34 A A + 0 0 0 -2,-0.8 70,-0.2 27,-0.6 29,-0.2 -0.991 27.5 53.6-160.9 157.0 18.6 0.5 13.6 36 35 A G - 0 0 0 68,-2.6 28,-1.3 -2,-0.3 2,-0.3 0.660 43.2-161.6 83.9 131.0 15.7 -1.7 12.6 37 36 A S - 0 0 8 3,-1.0 3,-0.4 68,-0.4 7,-0.1 -0.839 39.8 -97.2-136.1 170.3 15.0 -3.2 9.2 38 37 A D S S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.3 67,-0.0 0.873 126.9 45.5 -60.3 -35.5 11.9 -4.7 7.7 39 38 A D S S+ 0 0 148 1,-0.2 -1,-0.3 66,-0.1 67,-0.1 0.798 127.3 26.2 -77.3 -27.3 13.1 -8.1 8.6 40 39 A M S S+ 0 0 83 65,-0.4 -3,-1.0 -3,-0.4 4,-0.3 -0.567 73.1 149.9-134.4 72.8 14.2 -7.2 12.2 41 40 A P >> + 0 0 41 0, 0.0 3,-1.4 0, 0.0 4,-0.8 0.840 56.9 69.9 -78.9 -36.0 12.0 -4.2 13.2 42 41 A G H 3> S+ 0 0 42 1,-0.3 4,-2.6 2,-0.2 3,-0.5 0.818 85.4 68.7 -60.7 -29.0 11.7 -4.7 17.0 43 42 A A H 3> S+ 0 0 8 -3,-0.3 4,-2.6 1,-0.3 -1,-0.3 0.816 96.7 54.0 -55.8 -36.4 15.3 -3.8 17.7 44 43 A A H <> S+ 0 0 0 -3,-1.4 4,-2.1 -4,-0.3 -1,-0.3 0.867 109.4 46.7 -68.8 -38.2 14.7 -0.2 16.8 45 44 A L H X S+ 0 0 38 -4,-0.8 4,-2.7 -3,-0.5 5,-0.2 0.929 114.0 48.8 -66.7 -44.5 11.8 0.1 19.2 46 45 A L H X S+ 0 0 27 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.945 116.6 41.0 -61.9 -47.9 13.8 -1.5 22.0 47 46 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.873 113.5 55.0 -69.8 -37.0 16.9 0.7 21.4 48 47 A G H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 5,-0.2 0.941 109.8 45.2 -59.7 -46.7 14.8 3.8 20.9 49 48 A L H X S+ 0 0 20 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.927 113.0 50.9 -62.7 -47.0 13.0 3.4 24.2 50 49 A G H < S+ 0 0 0 -4,-2.2 4,-0.4 -5,-0.2 -1,-0.2 0.910 112.4 47.5 -60.3 -37.7 16.3 2.7 26.0 51 50 A A H ><>S+ 0 0 0 -4,-2.3 3,-1.5 2,-0.2 5,-0.8 0.953 113.0 45.2 -69.8 -48.9 17.8 5.8 24.5 52 51 A M H ><5S+ 0 0 46 -4,-2.7 3,-0.6 1,-0.3 -1,-0.2 0.834 111.9 54.1 -66.9 -29.0 15.0 8.2 25.3 53 52 A R T 3<5S+ 0 0 120 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.617 98.7 69.6 -67.5 -18.2 14.7 6.8 28.8 54 53 A S T < 5S- 0 0 0 -3,-1.5 175,-0.3 -4,-0.4 -1,-0.2 -0.067 116.3 -86.9-110.2 32.0 18.4 7.5 29.3 55 54 A G T < 5S+ 0 0 12 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.531 73.4 141.2 92.5 6.3 18.8 11.2 29.5 56 55 A L < - 0 0 9 -5,-0.8 -27,-0.2 1,-0.1 -1,-0.2 -0.124 48.7-136.1 -68.7 170.1 19.2 12.5 26.0 57 56 A G S S- 0 0 15 -28,-2.0 2,-0.3 -29,-0.8 -27,-0.2 0.796 81.3 -0.6 -94.7 -47.8 17.6 15.7 24.8 58 57 A K E -b 30 0A 103 -29,-2.1 -27,-2.6 -30,-0.2 -1,-0.4 -0.982 62.6-148.7-141.2 154.0 16.3 14.5 21.3 59 58 A L E -b 31 0A 2 18,-0.4 20,-2.4 -2,-0.3 2,-0.5 -0.996 4.5-167.6-129.5 127.8 16.4 11.2 19.4 60 59 A V E -bd 32 79A 18 -29,-2.7 -27,-2.8 -2,-0.4 2,-0.6 -0.970 12.5-157.0-106.0 122.5 16.5 10.8 15.6 61 60 A I E -bd 33 80A 0 18,-2.8 20,-2.1 -2,-0.5 2,-1.1 -0.924 4.8-163.6-103.7 113.4 15.8 7.2 14.5 62 61 A G E +b 34 0A 0 -29,-2.9 23,-0.8 -2,-0.6 -27,-0.6 -0.733 38.2 143.3 -94.6 82.6 17.2 6.4 11.1 63 62 A T - 0 0 0 -2,-1.1 20,-2.3 18,-0.3 21,-0.6 -0.692 58.3 -72.1-118.8 168.0 15.2 3.2 10.5 64 63 A S >> - 0 0 1 -28,-1.3 3,-2.0 -2,-0.2 4,-1.2 -0.305 47.6-114.4 -59.0 144.2 13.6 1.6 7.4 65 64 A E T 34 S+ 0 0 88 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.859 114.9 52.6 -50.9 -42.1 10.5 3.4 6.3 66 65 A N T 34 S+ 0 0 100 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.581 104.8 57.2 -73.0 -12.7 8.2 0.5 7.1 67 66 A V T X> S+ 0 0 2 -3,-2.0 3,-1.6 -31,-0.1 4,-0.8 0.742 87.5 76.5 -84.9 -33.4 9.5 0.4 10.7 68 67 A I H >X S+ 0 0 12 -4,-1.2 4,-1.8 -3,-0.5 3,-1.5 0.905 91.3 52.8 -46.5 -49.9 8.7 4.0 11.5 69 68 A P H 34 S+ 0 0 78 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.697 104.5 58.1 -63.1 -19.0 4.9 3.3 12.0 70 69 A L H <4 S+ 0 0 100 -3,-1.6 -2,-0.2 -4,-0.1 4,-0.2 0.654 110.9 41.5 -83.0 -20.5 5.7 0.5 14.4 71 70 A I H XX S+ 0 0 1 -3,-1.5 4,-2.6 -4,-0.8 3,-1.4 0.857 97.9 72.6 -91.2 -41.9 7.7 2.8 16.7 72 71 A V T 3< S+ 0 0 61 -4,-1.8 -2,-0.1 1,-0.3 6,-0.1 0.828 93.6 50.5 -50.4 -48.1 5.5 5.9 16.8 73 72 A P T 34 S+ 0 0 103 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.797 120.6 36.8 -65.8 -26.0 2.6 4.7 19.0 74 73 A V T <4 S+ 0 0 81 -3,-1.4 -2,-0.2 1,-0.2 -3,-0.1 0.791 133.5 23.4 -90.6 -34.2 5.0 3.4 21.6 75 74 A L >< + 0 0 7 -4,-2.6 3,-1.6 1,-0.1 -1,-0.2 -0.644 64.6 162.4-135.3 69.3 7.6 6.2 21.5 76 75 A P T 3 + 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.612 69.0 73.4 -71.8 -7.4 5.9 9.3 20.0 77 76 A E T 3 S+ 0 0 119 -3,-0.1 -18,-0.4 -5,-0.1 2,-0.1 0.624 79.6 91.2 -77.1 -16.0 8.8 11.4 21.3 78 77 A A < - 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I 0 193A 45 -8,-2.1 -8,-3.1 -2,-0.3 2,-0.4 -0.928 20.9-133.7-135.0 160.8 35.9 -3.2 34.7 202 201 A L E -aI 6 192A 22 -197,-2.4 -195,-2.4 -2,-0.3 -10,-0.2 -0.926 23.8-126.1-109.9 146.8 33.4 -6.0 35.4 203 202 A N - 0 0 6 -12,-2.7 -12,-0.3 -2,-0.4 -13,-0.3 -0.771 16.6-165.7 -93.3 129.0 29.7 -5.3 35.8 204 203 A P + 0 0 55 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.497 58.4 81.9 -92.5 -3.4 28.2 -6.7 39.0 205 204 A T + 0 0 15 -14,-0.1 -14,-0.3 36,-0.0 -15,-0.3 -0.580 59.6 53.2-105.7 167.3 24.5 -6.4 38.2 206 205 A G - 0 0 20 39,-0.5 2,-0.3 -2,-0.2 39,-0.1 -0.311 47.5-148.9 102.4 169.9 22.1 -8.5 36.3 207 206 A N > - 0 0 49 -2,-0.1 3,-2.2 50,-0.1 4,-0.2 -0.910 45.7 -64.9-162.1-175.8 20.8 -12.0 36.2 208 207 A G G > S+ 0 0 56 1,-0.3 3,-1.6 -2,-0.3 -19,-0.0 0.587 112.2 80.7 -63.0 -12.7 19.4 -14.7 33.9 209 208 A A G 3 S+ 0 0 2 1,-0.3 -1,-0.3 39,-0.1 51,-0.1 0.793 88.8 59.3 -60.4 -25.0 16.2 -12.7 33.2 210 209 A L G < S+ 0 0 30 -3,-2.2 2,-2.3 1,-0.2 -1,-0.3 0.573 76.6 95.8 -77.2 -12.7 18.4 -10.9 30.7 211 210 A A < + 0 0 89 -3,-1.6 2,-0.3 -4,-0.2 -1,-0.2 -0.456 68.8 90.9 -83.7 67.8 19.2 -14.1 28.7 212 211 A K S > S- 0 0 82 -2,-2.3 3,-1.6 50,-0.0 4,-0.3 -0.972 87.3 -73.8-159.2 147.9 16.4 -13.4 26.2 213 212 A G T 3 S+ 0 0 72 -2,-0.3 49,-0.5 1,-0.2 -2,-0.0 -0.136 109.1 22.9 -47.8 133.2 16.0 -11.7 22.9 214 213 A G T 3> S+ 0 0 13 48,-0.1 4,-2.1 47,-0.1 -1,-0.2 0.079 84.0 104.7 105.9 -21.6 16.0 -8.0 22.9 215 214 A T H <> S+ 0 0 17 -3,-1.6 4,-1.8 -5,-0.3 -2,-0.1 0.825 83.3 50.3 -68.5 -27.5 17.8 -7.1 26.1 216 215 A G H > S+ 0 0 17 -4,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.817 105.5 55.9 -75.6 -32.9 20.9 -6.1 24.3 217 216 A D H > S+ 0 0 34 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.928 108.1 49.7 -59.5 -45.7 19.0 -3.9 21.9 218 217 A T H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.939 109.4 52.6 -57.3 -46.3 17.7 -2.1 25.0 219 218 A L H X S+ 0 0 5 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.912 104.0 55.0 -58.7 -43.3 21.2 -1.8 26.3 220 219 A T H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.924 109.8 47.7 -58.0 -43.5 22.5 -0.2 23.2 221 220 A G H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.930 109.6 53.2 -63.1 -43.4 19.9 2.4 23.5 222 221 A M H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.902 109.7 47.4 -54.9 -46.7 20.7 3.0 27.2 223 222 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.932 110.2 54.3 -61.9 -43.4 24.4 3.5 26.3 224 223 A L H X S+ 0 0 0 -4,-2.3 4,-0.7 -5,-0.2 -2,-0.2 0.931 112.0 42.6 -54.0 -50.9 23.4 5.9 23.5 225 224 A G H >X S+ 0 0 0 -4,-2.7 3,-1.4 1,-0.2 4,-1.0 0.936 112.6 52.8 -63.7 -43.4 21.3 8.1 25.9 226 225 A M H >X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.3 3,-0.5 0.867 101.2 60.8 -67.9 -29.9 23.8 8.0 28.7 227 226 A L H 3< S+ 0 0 8 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.774 104.0 53.1 -61.4 -21.2 26.5 9.2 26.3 228 227 A C H << S+ 0 0 2 -3,-1.4 -1,-0.2 -4,-0.7 -2,-0.2 0.775 115.5 35.2 -84.9 -30.5 24.4 12.3 25.8 229 228 A C H << S+ 0 0 15 -4,-1.0 2,-0.5 -3,-0.5 -2,-0.2 0.594 104.1 76.1-107.1 -11.6 24.0 13.2 29.5 230 229 A H < - 0 0 9 -4,-2.0 6,-0.1 -5,-0.2 -214,-0.1 -0.858 63.4-153.4 -94.5 134.0 27.4 12.2 30.9 231 230 A E S S+ 0 0 184 -2,-0.5 -1,-0.1 1,-0.1 3,-0.1 0.894 89.8 59.4 -67.4 -35.1 30.4 14.4 30.1 232 231 A D S > S- 0 0 59 -217,-0.2 4,-1.7 1,-0.1 3,-0.4 -0.829 72.2-159.8 -98.2 111.3 32.7 11.4 30.5 233 232 A P H > S+ 0 0 39 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.804 91.1 61.6 -64.5 -26.0 31.8 8.7 27.9 234 233 A K H > S+ 0 0 48 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.943 105.8 45.2 -62.0 -46.1 33.6 6.1 29.9 235 234 A H H > S+ 0 0 53 -3,-0.4 4,-2.9 1,-0.2 5,-0.3 0.867 108.9 57.2 -64.7 -36.6 31.2 6.7 32.8 236 235 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.934 109.7 44.0 -56.7 -49.5 28.2 6.7 30.4 237 236 A V H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.963 116.0 47.5 -62.8 -47.3 29.1 3.1 29.2 238 237 A L H X S+ 0 0 3 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.917 114.2 45.9 -61.4 -47.1 29.8 1.9 32.7 239 238 A N H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 5,-0.3 0.842 111.5 52.8 -65.7 -36.9 26.6 3.3 34.2 240 239 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 -5,-0.3 -2,-0.2 0.939 111.2 45.0 -62.9 -51.2 24.4 2.1 31.3 241 240 A V H X S+ 0 0 3 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.924 116.8 47.6 -59.2 -40.6 25.7 -1.5 31.7 242 241 A Y H X S+ 0 0 20 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.952 113.7 43.9 -66.3 -51.4 25.2 -1.3 35.5 243 242 A L H X S+ 0 0 0 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.881 109.4 58.6 -70.5 -33.1 21.7 0.2 35.5 244 243 A H H X S+ 0 0 14 -4,-2.5 4,-1.1 -5,-0.3 -1,-0.2 0.934 110.9 42.2 -54.6 -50.8 20.6 -2.2 32.8 245 244 A G H X S+ 0 0 1 -4,-1.9 4,-1.8 1,-0.2 -39,-0.5 0.901 109.7 57.9 -64.6 -37.1 21.5 -5.1 35.0 246 245 A A H X S+ 0 0 12 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.833 100.8 57.3 -62.9 -32.5 20.0 -3.4 38.1 247 246 A C H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.884 104.9 50.8 -66.0 -40.4 16.7 -3.2 36.3 248 247 A A H X S+ 0 0 0 -4,-1.1 4,-1.9 -3,-0.4 -2,-0.2 0.868 109.1 52.2 -63.8 -36.3 16.7 -7.0 35.9 249 248 A E H X S+ 0 0 77 -4,-1.8 4,-0.6 2,-0.2 -2,-0.2 0.893 107.9 49.8 -68.8 -39.4 17.4 -7.4 39.6 250 249 A L H >X S+ 0 0 51 -4,-2.1 3,-1.5 1,-0.2 4,-0.6 0.950 109.0 54.7 -61.2 -45.8 14.5 -5.2 40.5 251 250 A W H >X S+ 0 0 24 -4,-2.2 4,-1.5 1,-0.3 3,-1.1 0.911 103.3 54.2 -50.8 -47.3 12.3 -7.3 38.2 252 251 A T H 3< S+ 0 0 46 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.580 87.5 80.7 -76.1 -3.8 13.2 -10.6 39.9 253 252 A D H << S+ 0 0 121 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.928 120.6 3.2 -61.8 -42.3 12.2 -9.3 43.4 254 253 A E H << S+ 0 0 171 -3,-1.1 2,-0.3 -4,-0.6 -2,-0.2 0.390 127.5 63.3-127.1 5.5 8.5 -10.0 42.6 255 254 A H S < S- 0 0 90 -4,-1.5 2,-0.1 -5,-0.2 5,-0.1 -0.954 85.9-100.5-132.8 148.1 8.6 -11.6 39.1 256 255 A S > - 0 0 60 -2,-0.3 3,-2.1 1,-0.1 4,-0.3 -0.397 24.4-130.6 -67.8 137.4 10.1 -14.9 37.8 257 256 A A G > S+ 0 0 39 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.715 105.9 64.6 -57.7 -19.2 13.4 -14.5 36.0 258 257 A H G 3 S+ 0 0 159 1,-0.2 -1,-0.3 -48,-0.0 -2,-0.1 0.638 99.3 53.9 -74.6 -14.2 11.9 -16.6 33.1 259 258 A T G < S+ 0 0 72 -3,-2.1 -1,-0.2 2,-0.1 -2,-0.2 0.364 70.6 121.6-113.3 1.1 9.3 -14.0 32.3 260 259 A L < - 0 0 1 -3,-0.5 2,-0.4 -4,-0.3 3,-0.0 -0.426 44.1-154.0 -69.8 136.4 11.0 -10.6 31.7 261 260 A L >> - 0 0 88 -2,-0.1 3,-2.1 1,-0.1 4,-0.5 -0.953 22.8-123.7-106.9 136.9 10.5 -8.9 28.3 262 261 A A H >> S+ 0 0 8 -49,-0.5 3,-1.8 -2,-0.4 4,-0.6 0.798 106.5 60.3 -47.0 -46.0 13.3 -6.5 27.3 263 262 A H H >> S+ 0 0 75 1,-0.3 4,-0.9 2,-0.2 3,-0.6 0.781 94.1 66.3 -57.8 -26.9 11.2 -3.4 26.9 264 263 A E H <> S+ 0 0 44 -3,-2.1 4,-1.7 1,-0.2 -1,-0.3 0.767 87.3 68.6 -66.3 -25.6 10.2 -3.6 30.5 265 264 A L H X S+ 0 0 26 -4,-1.7 4,-1.9 -3,-0.3 3,-0.9 0.773 94.0 79.1 -85.0 -32.6 11.9 -0.1 35.3 269 268 A L H 3X S+ 0 0 1 -4,-1.8 4,-3.1 1,-0.2 5,-0.3 0.812 82.1 63.5 -49.5 -42.7 14.8 2.2 34.7 270 269 A P H 3> S+ 0 0 60 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.910 111.8 35.9 -52.5 -45.9 13.0 5.4 35.9 271 270 A R H <> S+ 0 0 184 -3,-0.9 4,-1.2 -4,-0.3 -2,-0.2 0.869 117.8 50.9 -75.8 -38.3 12.6 4.1 39.4 272 271 A V H >X S+ 0 0 5 -4,-1.9 4,-0.7 1,-0.2 3,-0.6 0.948 109.2 50.9 -64.1 -45.6 16.0 2.2 39.6 273 272 A W H >< S+ 0 0 27 -4,-3.1 3,-1.4 1,-0.3 4,-0.3 0.897 104.6 58.4 -58.7 -44.2 17.9 5.3 38.4 274 273 A K H >< S+ 0 0 143 -4,-1.4 3,-1.5 -5,-0.3 -1,-0.3 0.856 98.3 60.6 -52.0 -40.6 16.2 7.4 41.1 275 274 A R H << S+ 0 0 126 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.753 103.9 49.7 -61.9 -25.2 17.6 5.1 43.8 276 275 A F T << 0 0 22 -3,-1.4 -1,-0.3 -4,-0.7 -260,-0.2 0.339 360.0 360.0 -96.9 4.6 21.2 5.9 42.7 277 276 A E < 0 0 157 -3,-1.5 -264,-0.1 -4,-0.3 -259,-0.0 -0.391 360.0 360.0 -93.1 360.0 20.6 9.7 42.8