==== 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 3RQH . 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) . 12619.0 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 . 17 6.1 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 . 91 32.9 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 1 0 0 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 -36.7 14.1 42.2 37.3 2 1 A M - 0 0 78 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.321 360.0-120.9 -96.4 7.3 10.6 43.4 36.4 3 2 A N - 0 0 155 1,-0.2 0, 0.0 2,-0.0 0, 0.0 0.934 39.6-173.1 44.1 61.4 9.1 41.6 39.4 4 3 A V - 0 0 22 197,-0.1 -1,-0.2 1,-0.1 197,-0.1 -0.614 21.6-122.1 -79.9 130.7 6.9 39.4 37.4 5 4 A P - 0 0 65 0, 0.0 197,-2.4 0, 0.0 2,-0.3 -0.352 18.6-116.7 -75.5 152.9 4.5 37.4 39.7 6 5 A F B -a 202 0A 81 195,-0.2 2,-1.1 197,-0.1 197,-0.2 -0.660 20.5-122.4 -82.6 142.2 4.3 33.6 39.8 7 6 A W - 0 0 8 195,-2.4 2,-0.1 -2,-0.3 194,-0.0 -0.768 49.5-160.3 -78.5 100.7 1.1 32.0 38.8 8 7 A T >> - 0 0 41 -2,-1.1 4,-2.3 195,-0.1 3,-0.6 -0.404 32.5-100.8 -91.3 167.1 0.7 30.1 42.1 9 8 A E H 3> S+ 0 0 69 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.836 122.4 57.3 -45.6 -40.8 -1.1 27.1 43.4 10 9 A E H 3> S+ 0 0 125 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.913 106.8 47.1 -63.5 -42.4 -3.6 29.5 45.0 11 10 A H H <> S+ 0 0 73 -3,-0.6 4,-0.8 2,-0.2 -2,-0.2 0.890 112.1 50.2 -64.4 -41.2 -4.4 31.0 41.6 12 11 A V H >X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 3,-1.1 0.953 110.9 49.4 -62.3 -49.4 -4.7 27.6 39.9 13 12 A R H 3< S+ 0 0 106 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.884 110.8 50.2 -59.2 -35.9 -7.1 26.4 42.7 14 13 A A H 3< S+ 0 0 86 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.632 119.0 36.1 -76.1 -16.7 -9.2 29.6 42.3 15 14 A T H << S+ 0 0 28 -3,-1.1 -2,-0.2 -4,-0.8 -1,-0.2 0.513 80.4 111.6-120.0 -12.1 -9.6 29.3 38.5 16 15 A L < - 0 0 25 -4,-1.8 2,-0.1 260,-0.2 214,-0.0 -0.447 68.1-119.2 -67.7 141.3 -9.8 25.7 37.6 17 16 A P - 0 0 35 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.395 14.8-122.4 -84.6 158.2 -13.3 24.9 36.2 18 17 A E - 0 0 179 -2,-0.1 2,-0.5 211,-0.1 259,-0.0 -0.503 11.4-140.8 -87.6 153.4 -15.9 22.4 37.6 19 18 A R - 0 0 137 -2,-0.2 4,-0.1 4,-0.0 210,-0.0 -0.809 32.4-149.8-113.5 95.2 -17.2 19.7 35.4 20 19 A D > - 0 0 81 -2,-0.5 3,-1.5 1,-0.1 0, 0.0 -0.186 19.4-118.7 -80.4 158.5 -20.8 19.7 36.5 21 20 A A T 3 S+ 0 0 96 1,-0.3 -1,-0.1 3,-0.0 0, 0.0 0.798 110.5 56.4 -51.5 -39.6 -23.3 16.8 36.6 22 21 A E T 3 S+ 0 0 165 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.128 87.2 110.3 -89.0 20.3 -25.6 18.4 34.1 23 22 A S < - 0 0 35 -3,-1.5 2,-0.3 -4,-0.1 -4,-0.0 -0.490 45.9-164.5 -94.3 163.5 -23.0 18.8 31.3 24 23 A H >> - 0 0 127 -2,-0.1 3,-1.5 1,-0.0 4,-0.7 -0.892 44.4 -92.6-134.7 170.7 -22.7 17.1 28.0 25 24 A K G >4 S+ 0 0 124 -2,-0.3 3,-1.3 1,-0.3 4,-0.4 0.870 123.2 62.9 -60.0 -33.3 -19.7 16.9 25.6 26 25 A G G >4 S+ 0 0 35 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.828 92.2 65.0 -53.8 -35.4 -21.0 20.0 23.7 27 26 A T G <4 S+ 0 0 58 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.842 106.6 42.8 -52.4 -37.9 -20.6 22.0 26.9 28 27 A Y G << S- 0 0 17 -3,-1.3 29,-0.8 -4,-0.7 -1,-0.3 0.353 109.1-138.4 -99.7 1.7 -16.9 21.5 26.7 29 28 A G < - 0 0 6 -3,-1.1 29,-2.4 -4,-0.4 28,-1.9 0.294 14.2 -76.5 78.0 168.0 -16.6 22.1 22.9 30 29 A T E -b 58 0A 31 27,-0.2 68,-2.8 66,-0.2 69,-0.8 -0.947 40.3-157.9-108.9 127.6 -14.8 20.6 20.0 31 30 A A E -bc 59 99A 0 27,-2.6 29,-2.7 -2,-0.5 2,-0.5 -0.782 5.7-145.7-100.2 149.9 -11.1 21.4 19.5 32 31 A L E -bc 60 100A 0 67,-2.0 69,-2.5 -2,-0.3 2,-0.5 -0.967 10.2-166.6-115.5 127.3 -9.2 21.2 16.2 33 32 A L E -bc 61 101A 0 27,-2.9 29,-2.6 -2,-0.5 2,-0.8 -0.956 3.9-168.1-114.4 114.4 -5.6 20.1 16.3 34 33 A L E +bc 62 102A 0 67,-3.3 69,-2.3 -2,-0.5 2,-0.3 -0.869 43.9 116.9-102.2 97.0 -3.6 20.7 13.1 35 34 A A + 0 0 0 -2,-0.8 70,-0.2 27,-0.7 29,-0.2 -0.989 27.0 56.4-160.7 156.3 -0.4 18.7 13.7 36 35 A G - 0 0 0 68,-2.3 28,-1.4 -2,-0.3 2,-0.3 0.688 43.1-160.2 84.3 125.7 1.8 15.8 12.7 37 36 A S - 0 0 8 3,-0.9 3,-0.2 68,-0.4 7,-0.1 -0.825 38.1-100.4-130.7 168.5 3.4 15.1 9.3 38 37 A D S S+ 0 0 82 -2,-0.3 -1,-0.1 1,-0.3 67,-0.0 0.874 126.9 46.0 -61.9 -33.0 4.8 12.0 7.7 39 38 A D S S+ 0 0 150 1,-0.2 -1,-0.3 66,-0.1 67,-0.1 0.829 127.4 25.2 -79.1 -29.9 8.2 13.2 8.7 40 39 A M S S+ 0 0 88 65,-0.4 -3,-0.9 -3,-0.2 3,-0.4 -0.569 73.7 151.4-132.1 71.3 7.3 14.2 12.3 41 40 A P >> + 0 0 44 0, 0.0 3,-1.4 0, 0.0 4,-0.8 0.829 57.2 69.2 -77.7 -34.5 4.3 12.1 13.2 42 41 A G H 3> S+ 0 0 40 1,-0.3 4,-2.7 2,-0.2 3,-0.4 0.816 84.4 70.3 -59.6 -31.7 4.7 11.8 17.0 43 42 A A H 3> S+ 0 0 9 -3,-0.4 4,-2.5 1,-0.2 -1,-0.3 0.834 96.0 54.2 -55.1 -35.3 3.9 15.3 17.7 44 43 A A H <> S+ 0 0 0 -3,-1.4 4,-2.2 -4,-0.3 -1,-0.2 0.890 109.2 46.8 -67.9 -38.6 0.2 14.7 16.8 45 44 A L H X S+ 0 0 37 -4,-0.8 4,-2.6 -3,-0.4 5,-0.2 0.935 114.6 47.7 -66.5 -43.9 -0.1 11.8 19.2 46 45 A L H X S+ 0 0 28 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.929 116.7 41.2 -63.0 -48.9 1.5 13.9 22.0 47 46 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.872 114.2 54.4 -68.1 -35.7 -0.6 16.9 21.5 48 47 A G H X S+ 0 0 0 -4,-2.2 4,-2.8 -5,-0.3 5,-0.3 0.941 109.7 45.8 -61.0 -46.8 -3.7 14.8 20.9 49 48 A L H X S+ 0 0 22 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.920 112.8 50.8 -62.5 -45.7 -3.2 13.0 24.2 50 49 A G H < S+ 0 0 0 -4,-2.2 4,-0.4 -5,-0.2 -1,-0.2 0.907 112.6 47.2 -59.4 -43.4 -2.6 16.3 26.0 51 50 A A H ><>S+ 0 0 0 -4,-2.4 3,-1.6 2,-0.2 5,-0.8 0.953 113.1 45.4 -64.6 -50.9 -5.7 17.9 24.5 52 51 A M H ><5S+ 0 0 43 -4,-2.8 3,-0.6 1,-0.3 -1,-0.2 0.843 111.9 53.8 -70.2 -26.6 -8.1 15.0 25.3 53 52 A R T 3<5S+ 0 0 117 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.645 98.4 70.3 -70.8 -15.7 -6.7 14.7 28.8 54 53 A S T < 5S- 0 0 0 -3,-1.6 175,-0.3 -4,-0.4 -1,-0.2 -0.063 116.1 -88.4-108.6 31.5 -7.4 18.5 29.4 55 54 A G T < 5S+ 0 0 11 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.542 73.5 140.5 88.4 11.3 -11.2 18.8 29.6 56 55 A L < - 0 0 8 -5,-0.8 -27,-0.2 1,-0.1 -1,-0.2 -0.154 49.1-135.9 -69.4 171.6 -12.4 19.3 26.0 57 56 A G S S+ 0 0 17 -28,-1.9 2,-0.3 -29,-0.8 -27,-0.2 0.788 81.4 3.8 -96.3 -45.7 -15.6 17.6 24.8 58 57 A K E -b 30 0A 104 -29,-2.4 -27,-2.6 -30,-0.2 2,-0.4 -0.986 61.6-151.0-139.2 152.1 -14.4 16.4 21.4 59 58 A L E -b 31 0A 2 18,-0.4 20,-2.6 -2,-0.3 2,-0.5 -0.991 4.5-169.4-126.0 128.8 -11.1 16.4 19.4 60 59 A V E -bd 32 79A 22 -29,-2.7 -27,-2.9 -2,-0.4 2,-0.7 -0.958 12.8-157.0-109.1 121.9 -10.7 16.6 15.6 61 60 A I E -bd 33 80A 0 18,-2.6 20,-1.8 -2,-0.5 2,-1.1 -0.926 4.8-162.6-102.5 113.9 -7.1 15.9 14.6 62 61 A G E +b 34 0A 0 -29,-2.6 -27,-0.7 -2,-0.7 23,-0.7 -0.740 39.2 143.5 -93.9 80.9 -6.3 17.3 11.1 63 62 A T - 0 0 0 -2,-1.1 20,-2.2 18,-0.3 21,-0.7 -0.744 57.9 -71.2-115.5 168.8 -3.1 15.3 10.5 64 63 A S >> - 0 0 1 -28,-1.4 3,-1.9 -2,-0.3 4,-1.2 -0.281 47.0-115.4 -57.2 144.7 -1.5 13.7 7.5 65 64 A E G >4 S+ 0 0 86 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.854 114.6 52.7 -52.8 -45.3 -3.4 10.6 6.3 66 65 A N G 34 S+ 0 0 101 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.615 104.8 56.7 -71.3 -10.2 -0.5 8.3 7.1 67 66 A V G X> S+ 0 0 2 -3,-1.9 3,-1.5 1,-0.1 4,-0.9 0.752 87.1 78.0 -86.9 -33.4 -0.3 9.5 10.7 68 67 A I H XX S+ 0 0 11 -4,-1.2 4,-1.9 -3,-0.5 3,-1.5 0.906 90.6 52.5 -43.1 -53.8 -3.9 8.7 11.5 69 68 A P H 34 S+ 0 0 79 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.698 105.0 57.8 -60.3 -20.6 -3.3 4.9 12.0 70 69 A L H <4 S+ 0 0 100 -3,-1.5 4,-0.2 -4,-0.2 -2,-0.2 0.696 110.1 42.5 -80.3 -22.4 -0.5 5.7 14.4 71 70 A I H XX S+ 0 0 0 -3,-1.5 4,-2.9 -4,-0.9 3,-1.2 0.830 98.2 72.2 -88.3 -41.9 -2.8 7.7 16.7 72 71 A V T 3< S+ 0 0 60 -4,-1.9 -2,-0.1 1,-0.3 6,-0.1 0.855 94.4 50.2 -49.0 -47.0 -5.9 5.5 16.8 73 72 A P T 34 S+ 0 0 101 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.789 120.9 36.5 -70.3 -21.3 -4.6 2.6 18.9 74 73 A V T <4 S+ 0 0 76 -3,-1.2 -2,-0.2 1,-0.2 -3,-0.1 0.819 133.4 23.0 -95.2 -30.2 -3.4 5.0 21.6 75 74 A L >< + 0 0 7 -4,-2.9 3,-1.6 1,-0.1 -1,-0.2 -0.667 64.0 162.9-138.2 67.5 -6.1 7.6 21.4 76 75 A P T 3 + 0 0 82 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.636 69.1 72.7 -70.7 -5.9 -9.2 5.9 20.0 77 76 A E T 3 S+ 0 0 125 -5,-0.1 -18,-0.4 -3,-0.1 2,-0.1 0.637 80.6 90.7 -79.5 -15.5 -11.4 8.8 21.3 78 77 A A < - 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I 0 193A 44 -8,-2.3 -8,-3.1 -2,-0.3 2,-0.4 -0.918 20.9-132.9-136.6 158.6 3.3 35.9 34.9 202 201 A L E -aI 6 192A 23 -197,-2.4 -195,-2.4 -2,-0.3 -10,-0.2 -0.941 23.7-125.4-106.5 147.7 6.1 33.4 35.5 203 202 A N - 0 0 7 -12,-2.8 -12,-0.2 -2,-0.4 -13,-0.2 -0.762 16.3-166.2 -93.1 126.8 5.4 29.6 35.9 204 203 A P + 0 0 55 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.468 59.2 82.4 -89.0 -6.1 6.8 28.2 39.2 205 204 A T + 0 0 17 -14,-0.1 -14,-0.3 2,-0.0 -15,-0.2 -0.599 59.3 53.3-104.2 165.2 6.5 24.5 38.3 206 205 A G - 0 0 19 39,-0.5 2,-0.3 -2,-0.2 39,-0.1 -0.339 47.2-150.1 106.1 171.4 8.6 22.0 36.3 207 206 A N > - 0 0 49 -2,-0.1 3,-2.1 50,-0.1 4,-0.1 -0.905 46.9 -65.0-163.8-175.3 12.1 20.7 36.3 208 207 A G G > S+ 0 0 57 1,-0.3 3,-1.7 -2,-0.3 -19,-0.0 0.601 112.5 82.0 -68.0 -6.0 14.8 19.3 33.9 209 208 A A G 3 S+ 0 0 2 1,-0.3 -1,-0.3 39,-0.0 51,-0.0 0.777 88.4 58.8 -62.6 -24.8 12.7 16.2 33.3 210 209 A L G < S+ 0 0 31 -3,-2.1 2,-2.2 1,-0.2 -1,-0.3 0.549 77.6 96.3 -78.2 -12.6 10.9 18.4 30.8 211 210 A A < + 0 0 88 -3,-1.7 2,-0.3 -4,-0.1 -1,-0.2 -0.433 68.6 87.0 -82.2 65.1 14.2 19.1 28.9 212 211 A K S > S- 0 0 84 -2,-2.2 3,-1.5 50,-0.0 4,-0.2 -0.973 88.5 -72.4-159.4 148.0 13.6 16.3 26.3 213 212 A G T 3 S+ 0 0 71 -2,-0.3 49,-0.5 1,-0.2 -2,-0.0 -0.142 108.9 24.3 -47.8 135.6 11.8 16.1 22.9 214 213 A G T 3> S+ 0 0 15 48,-0.1 4,-2.0 47,-0.1 -1,-0.2 0.078 84.1 103.4 102.8 -19.3 8.0 16.0 22.9 215 214 A T H <> S+ 0 0 19 -3,-1.5 4,-1.8 -5,-0.2 -2,-0.1 0.835 83.1 52.1 -71.2 -27.9 7.2 17.8 26.2 216 215 A G H > S+ 0 0 18 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.808 106.2 53.7 -71.2 -34.8 6.3 21.0 24.3 217 216 A D H > S+ 0 0 34 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.918 108.5 49.9 -63.2 -43.0 3.9 19.1 22.0 218 217 A T H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.922 109.9 51.5 -58.9 -46.5 2.2 17.7 25.1 219 218 A L H X S+ 0 0 5 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.920 105.8 54.0 -60.4 -44.1 1.9 21.3 26.5 220 219 A T H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.924 110.4 47.6 -56.4 -43.5 0.3 22.6 23.3 221 220 A G H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.922 109.7 52.9 -62.1 -43.8 -2.3 19.9 23.6 222 221 A M H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.919 109.3 48.3 -60.6 -43.1 -2.9 20.8 27.2 223 222 A I H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.929 110.2 53.8 -59.4 -44.5 -3.4 24.4 26.4 224 223 A L H X S+ 0 0 0 -4,-2.2 4,-0.6 -5,-0.2 -2,-0.2 0.929 112.4 42.1 -57.3 -49.2 -5.8 23.4 23.6 225 224 A G H >X S+ 0 0 0 -4,-2.6 3,-1.3 1,-0.2 4,-0.9 0.915 112.8 52.9 -65.7 -43.2 -8.0 21.3 25.9 226 225 A M H >X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.3 3,-0.5 0.858 100.9 61.4 -67.5 -29.6 -7.9 23.8 28.8 227 226 A L H 3< S+ 0 0 8 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.768 103.3 53.7 -61.0 -24.6 -9.1 26.5 26.4 228 227 A C H << S+ 0 0 4 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.756 115.3 34.5 -82.5 -27.2 -12.2 24.4 25.9 229 228 A C H << S+ 0 0 17 -4,-0.9 2,-0.4 -3,-0.5 -2,-0.2 0.588 103.0 78.1-109.4 -11.2 -13.2 24.0 29.6 230 229 A H < - 0 0 13 -4,-2.0 6,-0.1 -5,-0.2 -214,-0.1 -0.840 63.8-151.8 -93.5 135.3 -12.1 27.4 31.0 231 230 A E S S+ 0 0 202 -2,-0.4 -1,-0.1 1,-0.1 3,-0.1 0.877 90.4 57.1 -65.0 -37.1 -14.4 30.4 30.4 232 231 A D S >> S- 0 0 58 -217,-0.2 4,-1.6 1,-0.1 3,-0.5 -0.874 72.8-158.1-101.3 110.6 -11.3 32.8 30.6 233 232 A P H 3> S+ 0 0 40 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.767 91.6 62.6 -61.7 -25.8 -8.7 31.8 28.0 234 233 A K H 3> S+ 0 0 49 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.943 105.1 45.7 -60.6 -47.5 -6.0 33.5 30.1 235 234 A H H <> S+ 0 0 55 -3,-0.5 4,-3.0 1,-0.2 5,-0.2 0.864 108.6 57.7 -64.8 -36.3 -6.6 31.1 33.0 236 235 A A H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.927 109.9 43.0 -55.6 -50.1 -6.6 28.2 30.5 237 236 A V H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.940 116.4 47.0 -62.3 -49.6 -3.1 29.1 29.3 238 237 A L H X S+ 0 0 3 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.930 114.2 46.7 -63.7 -42.6 -1.7 29.8 32.8 239 238 A N H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.839 110.6 53.2 -67.2 -34.4 -3.2 26.6 34.3 240 239 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 5,-0.2 0.937 111.1 44.9 -65.5 -47.1 -2.0 24.5 31.4 241 240 A V H X S+ 0 0 2 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.936 116.3 47.6 -61.7 -42.4 1.6 25.7 31.8 242 241 A Y H X S+ 0 0 19 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.945 114.2 44.3 -62.8 -55.1 1.4 25.2 35.6 243 242 A L H X S+ 0 0 0 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.892 109.4 57.1 -63.6 -36.0 -0.1 21.7 35.6 244 243 A H H X S+ 0 0 14 -4,-2.4 4,-1.2 -5,-0.3 -1,-0.2 0.952 111.4 43.1 -56.9 -46.8 2.3 20.5 32.9 245 244 A G H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -39,-0.5 0.908 109.8 56.9 -66.5 -38.5 5.2 21.5 35.1 246 245 A A H X S+ 0 0 11 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.829 100.7 58.3 -63.5 -34.4 3.5 20.0 38.2 247 246 A C H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.884 104.8 50.4 -63.2 -39.2 3.3 16.7 36.4 248 247 A A H X S+ 0 0 0 -4,-1.2 4,-1.9 -3,-0.4 -2,-0.2 0.885 108.9 52.4 -67.3 -33.9 7.1 16.6 35.9 249 248 A E H X S+ 0 0 78 -4,-1.8 4,-0.5 2,-0.2 -2,-0.2 0.881 107.8 50.0 -68.4 -37.3 7.5 17.4 39.6 250 249 A L H >< S+ 0 0 45 -4,-2.1 3,-1.2 1,-0.2 4,-0.5 0.931 108.7 55.2 -63.7 -44.9 5.3 14.5 40.6 251 250 A W H >X S+ 0 0 27 -4,-2.2 4,-1.5 1,-0.2 3,-1.1 0.913 102.7 54.5 -50.2 -49.2 7.3 12.3 38.3 252 251 A T H 3< S+ 0 0 49 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.604 87.1 81.2 -74.5 -4.7 10.6 13.1 40.0 253 252 A D T << S+ 0 0 121 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.914 120.3 2.8 -61.0 -41.7 9.3 12.1 43.4 254 253 A E T <4 S+ 0 0 174 -3,-1.1 2,-0.3 -4,-0.5 -2,-0.2 0.370 127.5 62.7-128.2 4.2 10.0 8.4 42.6 255 254 A H S < S- 0 0 89 -4,-1.5 2,-0.1 -5,-0.2 5,-0.1 -0.963 86.1-100.0-134.1 145.4 11.6 8.5 39.2 256 255 A S > - 0 0 60 -2,-0.3 3,-2.0 1,-0.1 4,-0.3 -0.399 24.2-131.3 -64.8 138.3 14.8 10.0 37.8 257 256 A A T 3 S+ 0 0 39 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.705 105.4 64.3 -60.1 -20.3 14.5 13.3 36.0 258 257 A H T 3 S+ 0 0 164 1,-0.2 -1,-0.3 -48,-0.0 -2,-0.1 0.657 99.6 53.7 -74.0 -13.3 16.6 11.9 33.2 259 258 A T S < S+ 0 0 72 -3,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.405 70.8 121.1-114.0 0.8 14.0 9.2 32.3 260 259 A L - 0 0 2 -3,-0.5 2,-0.4 -4,-0.3 -12,-0.0 -0.428 45.1-153.2 -67.0 140.3 10.6 10.9 31.7 261 260 A L >> - 0 0 88 -2,-0.1 3,-2.0 1,-0.1 4,-0.5 -0.927 24.0-121.9-109.9 139.2 8.9 10.5 28.3 262 261 A A H >> S+ 0 0 7 -49,-0.5 3,-1.6 -2,-0.4 4,-0.6 0.811 107.2 61.5 -51.0 -43.1 6.6 13.3 27.3 263 262 A H H >> S+ 0 0 74 1,-0.3 4,-0.9 2,-0.2 3,-0.6 0.789 92.9 66.2 -58.4 -26.4 3.5 11.1 27.0 264 263 A E H <> S+ 0 0 43 -3,-2.0 4,-1.7 1,-0.2 -1,-0.3 0.753 87.7 67.5 -66.4 -27.1 3.7 10.2 30.6 265 264 A L H X S+ 0 0 27 -4,-1.7 4,-2.0 -3,-0.2 3,-0.9 0.780 92.9 79.3 -83.3 -31.4 0.1 11.9 35.3 269 268 A L H 3X S+ 0 0 1 -4,-1.8 4,-3.2 1,-0.2 5,-0.3 0.801 82.0 63.0 -50.5 -44.6 -2.2 14.8 34.8 270 269 A P H 3> S+ 0 0 60 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.925 112.2 36.4 -50.9 -44.4 -5.4 13.0 36.0 271 270 A R H <> S+ 0 0 188 -3,-0.9 4,-1.2 -4,-0.3 -2,-0.2 0.879 117.9 50.8 -77.4 -36.4 -4.0 12.6 39.5 272 271 A V H >X S+ 0 0 5 -4,-2.0 4,-0.6 2,-0.2 3,-0.5 0.946 109.4 50.0 -65.8 -45.8 -2.2 15.9 39.6 273 272 A W H >< S+ 0 0 28 -4,-3.2 3,-1.6 1,-0.2 4,-0.3 0.909 105.1 59.0 -60.9 -41.2 -5.2 17.9 38.5 274 273 A K H >< S+ 0 0 148 -4,-1.5 3,-1.5 -5,-0.3 -1,-0.2 0.854 98.0 60.2 -54.1 -40.6 -7.3 16.2 41.2 275 274 A R H << S+ 0 0 133 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.738 103.8 50.7 -60.1 -26.5 -4.9 17.5 43.9 276 275 A F T << 0 0 24 -3,-1.6 -1,-0.3 -4,-0.6 -260,-0.2 0.341 360.0 360.0 -96.5 7.4 -5.8 21.1 42.8 277 276 A E < 0 0 156 -3,-1.5 -264,-0.1 -4,-0.3 -263,-0.0 -0.358 360.0 360.0 -95.8 360.0 -9.6 20.6 43.0