==== 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 27-APR-11 3RQ8 . 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) . 12646.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.6 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 . 46 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 32.5 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 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 2 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 PARALLEL BRIDGES PER LADDER . 1 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 0 126 0, 0.0 167,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -38.5 14.0 -42.1 -37.2 2 1 A M - 0 0 99 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.312 360.0-119.0 -88.7 6.6 10.6 -43.5 -36.3 3 2 A N - 0 0 153 1,-0.2 0, 0.0 2,-0.0 0, 0.0 0.943 39.8-171.0 49.6 56.9 9.2 -41.6 -39.3 4 3 A V - 0 0 23 1,-0.1 -1,-0.2 197,-0.1 197,-0.1 -0.607 21.4-122.4 -75.4 130.8 6.9 -39.5 -37.3 5 4 A P - 0 0 66 0, 0.0 197,-2.4 0, 0.0 2,-0.3 -0.363 19.4-114.8 -76.5 153.8 4.6 -37.6 -39.7 6 5 A F B -a 202 0A 81 195,-0.2 2,-0.9 197,-0.1 197,-0.2 -0.670 20.2-124.0 -82.5 139.5 4.4 -33.7 -39.8 7 6 A W - 0 0 8 195,-2.4 2,-0.1 -2,-0.3 194,-0.0 -0.773 48.7-160.2 -75.2 107.6 1.1 -32.0 -38.8 8 7 A T >> - 0 0 43 -2,-0.9 4,-2.3 195,-0.1 3,-0.7 -0.452 33.1 -99.4 -99.1 169.1 0.8 -30.1 -42.1 9 8 A E H 3> S+ 0 0 69 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.842 123.7 56.1 -44.5 -42.9 -1.1 -27.1 -43.4 10 9 A E H 3> S+ 0 0 132 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.881 107.6 47.9 -65.4 -39.8 -3.6 -29.5 -44.9 11 10 A H H <> S+ 0 0 72 -3,-0.7 4,-0.9 2,-0.2 -2,-0.2 0.894 112.1 49.5 -63.2 -43.0 -4.3 -31.0 -41.5 12 11 A V H >X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 3,-1.1 0.963 111.9 48.8 -62.3 -47.3 -4.6 -27.6 -39.9 13 12 A R H 3< S+ 0 0 103 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.878 110.8 49.7 -61.1 -40.4 -7.1 -26.5 -42.6 14 13 A A H 3< S+ 0 0 86 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.652 119.5 36.1 -71.9 -19.0 -9.2 -29.6 -42.3 15 14 A T H << S+ 0 0 30 -3,-1.1 -2,-0.2 -4,-0.9 -1,-0.2 0.502 79.9 111.1-118.7 -10.6 -9.5 -29.4 -38.5 16 15 A L < - 0 0 23 -4,-1.8 2,-0.1 260,-0.2 214,-0.1 -0.479 68.3-119.3 -68.1 137.2 -9.7 -25.7 -37.5 17 16 A P - 0 0 36 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.363 15.6-120.8 -78.2 162.0 -13.2 -25.0 -36.1 18 17 A E - 0 0 169 211,-0.1 2,-0.4 -2,-0.1 259,-0.0 -0.460 10.3-139.5 -87.6 162.0 -15.8 -22.5 -37.4 19 18 A R - 0 0 134 -2,-0.1 210,-0.0 4,-0.0 9,-0.0 -0.810 31.9-147.0-122.0 91.1 -17.3 -19.7 -35.4 20 19 A D > - 0 0 83 -2,-0.4 3,-1.8 1,-0.1 0, 0.0 -0.215 17.8-123.7 -69.1 148.9 -20.9 -19.9 -36.3 21 20 A A T 3 S+ 0 0 93 1,-0.3 -1,-0.1 3,-0.0 0, 0.0 0.816 111.4 54.3 -47.7 -40.9 -23.3 -16.9 -36.6 22 21 A E T 3 S+ 0 0 153 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.427 89.8 106.2 -84.7 4.9 -25.7 -18.5 -34.1 23 22 A S < - 0 0 39 -3,-1.8 2,-0.3 3,-0.0 -4,-0.0 -0.326 48.3-162.9 -85.2 164.1 -23.1 -19.1 -31.4 24 23 A H >> - 0 0 125 -2,-0.1 3,-1.5 1,-0.0 4,-0.7 -0.849 43.7 -90.3-135.6 171.4 -22.5 -17.2 -28.1 25 24 A K G >4 S+ 0 0 130 -2,-0.3 3,-1.3 1,-0.3 4,-0.3 0.867 123.9 62.4 -57.4 -34.0 -19.6 -17.0 -25.7 26 25 A G G >4 S+ 0 0 39 1,-0.3 3,-0.9 2,-0.2 -1,-0.3 0.806 92.6 64.4 -58.8 -30.3 -21.0 -20.1 -23.8 27 26 A T G <4 S+ 0 0 63 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.812 106.8 43.1 -58.0 -34.1 -20.5 -22.2 -26.9 28 27 A Y G << S- 0 0 16 -3,-1.3 29,-0.9 -4,-0.7 -1,-0.2 0.336 108.6-138.3-101.8 3.4 -16.7 -21.6 -26.6 29 28 A G < - 0 0 7 -3,-0.9 29,-2.2 -4,-0.3 28,-2.0 0.274 14.3 -76.1 74.4 168.4 -16.5 -22.2 -22.9 30 29 A T E -b 58 0A 34 27,-0.2 68,-2.7 66,-0.1 69,-0.9 -0.940 41.7-157.9-106.7 123.8 -14.7 -20.7 -19.9 31 30 A A E -bc 59 99A 0 27,-2.7 29,-2.6 -2,-0.5 2,-0.5 -0.780 5.7-145.0 -98.9 151.7 -11.0 -21.5 -19.5 32 31 A L E -bc 60 100A 0 67,-2.3 69,-2.5 -2,-0.3 2,-0.5 -0.976 10.3-166.4-116.6 128.1 -9.1 -21.3 -16.2 33 32 A L E -bc 61 101A 0 27,-2.8 29,-2.4 -2,-0.5 2,-0.8 -0.950 4.6-168.8-116.3 116.0 -5.5 -20.2 -16.2 34 33 A L E + c 0 102A 0 67,-3.4 69,-2.2 -2,-0.5 2,-0.3 -0.848 44.5 116.8-104.5 95.0 -3.5 -20.8 -13.0 35 34 A A + 0 0 0 -2,-0.8 70,-0.2 27,-0.4 29,-0.2 -0.990 28.1 56.5-159.3 156.8 -0.4 -18.7 -13.7 36 35 A G - 0 0 0 68,-2.1 28,-1.2 -2,-0.3 2,-0.3 0.593 43.0-163.2 83.2 127.1 1.8 -15.8 -12.6 37 36 A S B > -J 40 0B 8 3,-0.9 3,-0.6 68,-0.2 7,-0.1 -0.858 39.8 -97.5-132.8 167.3 3.3 -15.2 -9.2 38 37 A D T 3 S+ 0 0 83 1,-0.3 -1,-0.0 -2,-0.3 67,-0.0 0.843 126.8 44.2 -60.0 -34.3 4.8 -12.0 -7.6 39 38 A D T 3 S+ 0 0 150 1,-0.2 -1,-0.3 66,-0.1 67,-0.1 0.730 127.2 28.9 -82.7 -23.4 8.3 -13.1 -8.6 40 39 A M B < S+J 37 0B 85 -3,-0.6 -3,-0.9 65,-0.3 3,-0.3 -0.542 71.9 148.8-134.8 70.3 7.3 -14.2 -12.1 41 40 A P >> + 0 0 45 0, 0.0 3,-1.3 0, 0.0 4,-0.8 0.828 57.7 70.8 -78.2 -31.3 4.3 -12.0 -13.1 42 41 A G H 3> S+ 0 0 42 1,-0.3 4,-2.4 2,-0.2 3,-0.4 0.797 84.3 68.2 -60.4 -36.7 4.8 -11.8 -16.9 43 42 A A H 3> S+ 0 0 9 -3,-0.3 4,-2.8 1,-0.2 -1,-0.3 0.827 96.3 55.6 -53.1 -35.7 3.9 -15.4 -17.6 44 43 A A H <> S+ 0 0 0 -3,-1.3 4,-2.1 -4,-0.3 -1,-0.2 0.882 109.7 45.3 -67.6 -40.4 0.3 -14.7 -16.7 45 44 A L H X S+ 0 0 38 -4,-0.8 4,-2.5 -3,-0.4 5,-0.3 0.925 114.7 48.3 -68.5 -40.9 -0.0 -11.9 -19.2 46 45 A L H X S+ 0 0 28 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.940 117.9 40.2 -63.4 -48.9 1.7 -13.9 -21.9 47 46 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 -1,-0.2 0.868 114.4 53.8 -69.5 -36.2 -0.5 -17.0 -21.4 48 47 A G H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.3 5,-0.2 0.930 111.3 45.0 -64.4 -48.4 -3.7 -14.9 -20.8 49 48 A L H X S+ 0 0 20 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.940 112.6 51.5 -58.9 -48.2 -3.2 -13.1 -24.1 50 49 A G H < S+ 0 0 0 -4,-2.2 4,-0.4 -5,-0.3 -2,-0.2 0.925 113.6 45.7 -52.7 -47.2 -2.4 -16.4 -25.9 51 50 A A H ><>S+ 0 0 0 -4,-2.4 3,-1.6 2,-0.2 5,-0.8 0.954 112.8 46.4 -65.0 -48.1 -5.6 -17.9 -24.4 52 51 A M H ><5S+ 0 0 43 -4,-2.8 3,-0.6 1,-0.3 -1,-0.2 0.817 111.6 54.1 -72.3 -26.4 -8.1 -15.1 -25.2 53 52 A R T 3<5S+ 0 0 118 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.623 98.5 70.2 -69.1 -18.4 -6.6 -14.8 -28.7 54 53 A S T < 5S- 0 0 0 -3,-1.6 175,-0.3 -4,-0.4 -1,-0.2 -0.003 115.6 -87.6-107.2 33.1 -7.3 -18.5 -29.3 55 54 A G T < 5S+ 0 0 12 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.523 73.9 138.5 88.0 8.1 -11.1 -18.9 -29.5 56 55 A L < - 0 0 8 -5,-0.8 -27,-0.2 1,-0.1 -1,-0.2 -0.185 49.9-136.2 -68.8 173.0 -12.3 -19.4 -26.0 57 56 A G S S+ 0 0 17 -28,-2.0 2,-0.3 -29,-0.9 -27,-0.2 0.796 81.3 1.7 -95.8 -45.8 -15.5 -17.7 -24.8 58 57 A K E -b 30 0A 104 -29,-2.2 -27,-2.7 -30,-0.2 -1,-0.4 -0.991 61.3-151.0-141.0 155.0 -14.3 -16.5 -21.4 59 58 A L E -b 31 0A 2 18,-0.4 20,-2.6 -2,-0.3 2,-0.5 -0.994 3.0-167.3-129.6 128.9 -11.1 -16.6 -19.4 60 59 A V E -bd 32 79A 20 -29,-2.6 -27,-2.8 -2,-0.4 2,-0.7 -0.968 13.4-156.0-107.2 121.5 -10.7 -16.7 -15.6 61 60 A I E -bd 33 80A 0 18,-3.0 20,-1.8 -2,-0.5 2,-1.4 -0.909 4.7-162.4-103.4 111.0 -7.0 -16.0 -14.6 62 61 A G + 0 0 0 -29,-2.4 23,-1.0 -2,-0.7 -27,-0.4 -0.640 38.5 147.2 -88.9 75.3 -6.2 -17.4 -11.1 63 62 A T - 0 0 0 -2,-1.4 20,-2.4 18,-0.2 21,-0.7 -0.582 56.4 -75.6-109.0 171.6 -3.1 -15.3 -10.5 64 63 A S >> - 0 0 2 -28,-1.2 3,-1.7 19,-0.2 4,-1.0 -0.383 48.5-112.7 -65.4 146.8 -1.4 -13.8 -7.5 65 64 A E G >4 S+ 0 0 86 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.842 114.2 51.2 -52.0 -44.1 -3.2 -10.7 -6.2 66 65 A N G 34 S+ 0 0 101 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.603 104.6 58.8 -73.7 -10.6 -0.5 -8.2 -7.1 67 66 A V G X> S+ 0 0 1 -3,-1.7 3,-1.4 1,-0.1 4,-0.9 0.748 86.5 77.6 -86.9 -28.5 -0.3 -9.5 -10.7 68 67 A I H XX S+ 0 0 14 -4,-1.0 4,-1.9 -3,-0.6 3,-1.6 0.927 91.0 51.4 -50.1 -51.8 -3.9 -8.8 -11.5 69 68 A P H 34 S+ 0 0 83 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.716 104.7 59.0 -66.0 -11.9 -3.4 -5.0 -12.0 70 69 A L H <4 S+ 0 0 103 -3,-1.4 4,-0.2 -4,-0.2 -2,-0.2 0.675 110.1 41.8 -83.3 -20.1 -0.5 -5.7 -14.4 71 70 A I H XX S+ 0 0 0 -3,-1.6 4,-3.1 -4,-0.9 3,-1.1 0.834 97.9 73.6 -91.0 -39.7 -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 0.842 93.8 49.7 -48.8 -47.7 -5.9 -5.5 -16.7 73 72 A P T 34 S+ 0 0 103 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.822 121.2 36.5 -66.6 -25.3 -4.7 -2.6 -18.9 74 73 A V T <4 S+ 0 0 81 -3,-1.1 -2,-0.2 -4,-0.2 -3,-0.1 0.816 133.9 22.7 -94.6 -34.8 -3.4 -5.0 -21.6 75 74 A L >< + 0 0 7 -4,-3.1 3,-1.6 1,-0.1 -1,-0.2 -0.601 63.8 161.9-133.8 67.2 -6.1 -7.6 -21.4 76 75 A P T 3 + 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.596 69.4 72.7 -67.5 -8.8 -9.2 -6.0 -19.9 77 76 A E T 3 S+ 0 0 122 -3,-0.1 -18,-0.4 -5,-0.1 2,-0.1 0.633 80.4 91.3 -75.9 -18.7 -11.4 -8.9 -21.3 78 77 A A < - 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0 0 19 39,-0.5 2,-0.3 -2,-0.2 39,-0.1 -0.378 46.9-151.7 107.5 166.7 8.7 -22.0 -36.3 207 206 A N > - 0 0 52 -2,-0.1 3,-2.0 50,-0.1 4,-0.1 -0.911 46.4 -64.4-161.0-175.8 12.2 -20.7 -36.2 208 207 A G G > S+ 0 0 55 1,-0.3 3,-1.7 -2,-0.3 -19,-0.0 0.606 112.2 81.6 -61.5 -11.7 14.9 -19.2 -33.9 209 208 A A G 3 S+ 0 0 1 1,-0.3 -1,-0.3 39,-0.1 51,-0.1 0.820 90.4 56.7 -59.6 -28.5 12.8 -16.1 -33.3 210 209 A L G < S+ 0 0 30 -3,-2.0 2,-2.1 1,-0.2 -1,-0.3 0.529 77.4 97.9 -77.3 -13.0 11.0 -18.3 -30.7 211 210 A A < + 0 0 91 -3,-1.7 2,-0.3 -4,-0.1 -1,-0.2 -0.471 68.4 89.0 -80.6 66.8 14.3 -19.0 -28.9 212 211 A K S > S- 0 0 86 -2,-2.1 3,-1.5 50,-0.0 4,-0.2 -0.966 88.2 -73.0-161.3 146.0 13.6 -16.3 -26.2 213 212 A G T 3 S+ 0 0 72 -2,-0.3 49,-0.5 1,-0.2 -2,-0.0 -0.092 109.0 23.5 -48.3 130.3 11.9 -16.1 -22.9 214 213 A G T 3> S+ 0 0 15 48,-0.1 4,-2.1 47,-0.1 -1,-0.2 0.114 83.9 104.3 106.6 -16.2 8.1 -16.1 -22.9 215 214 A T H <> S+ 0 0 19 -3,-1.5 4,-1.8 -5,-0.2 -2,-0.1 0.841 83.1 51.3 -66.5 -30.4 7.3 -17.8 -26.1 216 215 A G H > S+ 0 0 17 -4,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.858 106.6 53.3 -71.2 -39.9 6.4 -21.1 -24.3 217 216 A D H > S+ 0 0 33 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.913 108.1 51.4 -59.1 -41.7 4.0 -19.2 -21.9 218 217 A T H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.942 109.3 50.9 -58.0 -47.2 2.3 -17.8 -25.0 219 218 A L H X S+ 0 0 6 -4,-1.8 4,-3.0 1,-0.2 5,-0.2 0.910 105.5 55.3 -61.2 -40.7 1.9 -21.3 -26.4 220 219 A T H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.941 110.2 46.6 -58.0 -44.6 0.4 -22.6 -23.2 221 220 A G H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.929 110.4 52.4 -60.4 -44.8 -2.2 -20.0 -23.5 222 221 A M H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.926 109.4 48.9 -61.5 -42.2 -2.8 -20.7 -27.1 223 222 A I H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.927 109.7 53.7 -59.5 -46.1 -3.3 -24.4 -26.4 224 223 A L H X S+ 0 0 0 -4,-2.3 4,-0.8 -5,-0.2 -2,-0.2 0.941 112.0 43.0 -55.0 -49.3 -5.8 -23.5 -23.6 225 224 A G H >X S+ 0 0 0 -4,-2.5 3,-1.2 1,-0.2 4,-0.9 0.932 113.1 52.5 -64.0 -41.0 -7.9 -21.3 -25.9 226 225 A M H >X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.3 3,-0.8 0.884 101.1 60.6 -67.4 -31.2 -7.8 -23.9 -28.7 227 226 A L H 3< S+ 0 0 9 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.770 103.6 54.0 -63.5 -25.6 -9.0 -26.7 -26.3 228 227 A C H << S+ 0 0 4 -3,-1.2 -1,-0.2 -4,-0.8 -2,-0.2 0.721 116.0 33.6 -80.8 -27.1 -12.2 -24.6 -25.8 229 228 A C H << S+ 0 0 16 -4,-0.9 2,-0.5 -3,-0.8 -2,-0.2 0.554 102.3 79.2-110.7 -10.6 -13.1 -24.2 -29.5 230 229 A H < - 0 0 12 -4,-1.9 6,-0.1 -5,-0.2 -214,-0.1 -0.850 65.6-149.4 -94.4 136.1 -12.0 -27.5 -31.1 231 230 A E S S+ 0 0 202 -2,-0.5 -1,-0.1 1,-0.1 3,-0.1 0.907 90.1 55.9 -62.9 -40.5 -14.2 -30.5 -30.6 232 231 A D S >> S- 0 0 60 -217,-0.2 4,-1.7 1,-0.1 3,-0.5 -0.842 73.1-155.4-100.0 112.8 -11.2 -32.8 -30.6 233 232 A P H 3> S+ 0 0 41 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.805 93.4 61.9 -62.8 -22.3 -8.6 -31.9 -28.0 234 233 A K H 3> S+ 0 0 44 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.931 104.4 47.6 -63.6 -43.7 -5.8 -33.6 -30.1 235 234 A H H <> S+ 0 0 55 -3,-0.5 4,-2.8 1,-0.2 5,-0.3 0.865 108.0 56.7 -68.5 -36.3 -6.5 -31.1 -32.9 236 235 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.917 110.3 43.3 -55.2 -50.4 -6.4 -28.2 -30.5 237 236 A V H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.950 117.1 45.6 -62.6 -53.1 -2.9 -29.1 -29.3 238 237 A L H X S+ 0 0 2 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.912 115.2 46.8 -56.9 -47.3 -1.6 -29.8 -32.8 239 238 A N H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.852 111.1 52.3 -66.8 -35.6 -3.1 -26.6 -34.2 240 239 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.3 -2,-0.2 0.941 111.9 44.7 -65.0 -46.5 -1.9 -24.5 -31.4 241 240 A V H X S+ 0 0 3 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.927 116.3 48.4 -65.0 -39.2 1.7 -25.7 -31.8 242 241 A Y H X S+ 0 0 19 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.956 113.6 43.2 -66.0 -53.3 1.5 -25.3 -35.5 243 242 A L H X S+ 0 0 0 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.871 109.3 58.8 -64.2 -36.1 0.0 -21.8 -35.6 244 243 A H H X S+ 0 0 14 -4,-2.3 4,-1.1 -5,-0.3 3,-0.3 0.940 110.2 42.9 -51.9 -50.1 2.4 -20.6 -32.8 245 244 A G H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -39,-0.5 0.906 110.1 57.5 -67.6 -36.3 5.4 -21.5 -35.1 246 245 A A H X S+ 0 0 10 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.812 100.3 57.3 -67.1 -28.2 3.6 -20.0 -38.1 247 246 A C H X S+ 0 0 0 -4,-1.7 4,-2.1 -3,-0.3 -1,-0.2 0.869 105.6 50.6 -68.0 -39.2 3.4 -16.6 -36.3 248 247 A A H X S+ 0 0 0 -4,-1.1 4,-1.8 -3,-0.4 -2,-0.2 0.857 109.2 51.7 -63.8 -38.0 7.2 -16.6 -35.9 249 248 A E H X S+ 0 0 75 -4,-1.8 4,-0.6 2,-0.2 -2,-0.2 0.876 108.3 50.8 -67.1 -39.5 7.6 -17.4 -39.6 250 249 A L H >< S+ 0 0 54 -4,-2.0 3,-1.2 1,-0.2 4,-0.5 0.943 108.5 53.3 -60.2 -48.7 5.3 -14.5 -40.5 251 250 A W H >X S+ 0 0 24 -4,-2.1 4,-1.7 1,-0.2 3,-1.1 0.894 103.6 55.6 -47.6 -47.9 7.4 -12.2 -38.3 252 251 A T H 3< S+ 0 0 46 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.578 87.3 79.5 -73.1 -8.9 10.7 -13.1 -40.0 253 252 A D T << S+ 0 0 121 -3,-1.2 -1,-0.2 -4,-0.6 -2,-0.2 0.901 121.7 2.1 -59.3 -40.8 9.5 -12.1 -43.4 254 253 A E T <4 S+ 0 0 178 -3,-1.1 2,-0.3 -4,-0.5 -2,-0.2 0.405 127.6 63.1-130.5 0.8 10.1 -8.4 -42.6 255 254 A H S < S- 0 0 88 -4,-1.7 2,-0.1 -5,-0.2 -1,-0.1 -0.960 85.9-101.6-128.3 146.2 11.7 -8.5 -39.1 256 255 A S > - 0 0 61 -2,-0.3 3,-1.9 1,-0.1 4,-0.3 -0.417 24.3-129.2 -65.8 139.9 14.9 -10.0 -37.8 257 256 A A T 3 S+ 0 0 38 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.683 105.7 65.2 -59.2 -20.9 14.6 -13.3 -35.9 258 257 A H T 3 S+ 0 0 160 1,-0.2 -1,-0.3 -48,-0.1 -2,-0.1 0.654 99.1 53.5 -71.5 -15.4 16.7 -11.8 -33.1 259 258 A T S < S+ 0 0 74 -3,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.401 70.1 120.3-116.3 2.6 14.0 -9.2 -32.3 260 259 A L - 0 0 2 -3,-0.5 2,-0.4 -4,-0.3 3,-0.0 -0.386 44.7-154.3 -68.2 137.7 10.7 -10.9 -31.7 261 260 A L > - 0 0 88 1,-0.1 3,-1.9 -2,-0.1 4,-0.4 -0.966 24.0-122.9-110.3 135.5 9.0 -10.5 -28.2 262 261 A A T >> S+ 0 0 7 -49,-0.5 3,-2.0 -2,-0.4 4,-0.6 0.800 106.8 62.4 -47.1 -44.0 6.6 -13.3 -27.3 263 262 A H H >> S+ 0 0 77 1,-0.3 4,-0.8 2,-0.2 3,-0.6 0.796 93.3 66.3 -59.8 -26.5 3.5 -11.2 -26.8 264 263 A E H <> S+ 0 0 44 -3,-1.9 4,-1.6 1,-0.2 -1,-0.3 0.770 86.4 68.6 -66.9 -25.5 3.8 -10.2 -30.4 265 264 A L H <> S+ 0 0 0 -3,-2.0 4,-1.8 -4,-0.4 -1,-0.2 0.906 100.3 49.3 -53.2 -45.9 3.0 -13.8 -31.4 266 265 A S H << S+ 0 0 0 -3,-0.6 -1,-0.2 -4,-0.6 -2,-0.2 0.758 108.9 51.5 -63.3 -32.1 -0.5 -13.1 -30.0 267 266 A D H < S+ 0 0 85 -4,-0.8 4,-0.3 -3,-0.2 -1,-0.2 0.738 113.4 46.0 -72.5 -30.0 -0.8 -9.9 -32.0 268 267 A I H >X S+ 0 0 22 -4,-1.6 4,-2.0 1,-0.2 3,-0.8 0.769 93.6 78.7 -83.0 -29.2 0.2 -11.8 -35.2 269 268 A L H 3X S+ 0 0 1 -4,-1.8 4,-3.0 1,-0.2 5,-0.3 0.817 82.2 63.6 -53.6 -39.7 -2.1 -14.8 -34.7 270 269 A P H 3> S+ 0 0 61 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.918 112.0 36.2 -53.1 -45.3 -5.3 -13.0 -35.9 271 270 A R H <> S+ 0 0 189 -3,-0.8 4,-1.2 -4,-0.3 -2,-0.2 0.872 117.5 51.5 -76.2 -37.8 -3.9 -12.6 -39.4 272 271 A V H >X S+ 0 0 5 -4,-2.0 4,-0.7 1,-0.2 3,-0.5 0.955 109.3 49.1 -68.1 -46.9 -2.1 -16.0 -39.5 273 272 A W H >< S+ 0 0 27 -4,-3.0 3,-1.5 1,-0.2 -1,-0.2 0.893 105.4 59.3 -55.5 -45.1 -5.1 -18.0 -38.4 274 273 A K H >< S+ 0 0 145 -4,-1.4 3,-1.7 -5,-0.3 -1,-0.2 0.861 98.0 60.2 -52.8 -39.7 -7.3 -16.3 -41.1 275 274 A R H << S+ 0 0 128 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.749 103.1 51.5 -62.5 -25.8 -4.9 -17.6 -43.8 276 275 A F T << 0 0 23 -3,-1.5 -1,-0.3 -4,-0.7 -260,-0.2 0.328 360.0 360.0 -96.8 11.5 -5.7 -21.2 -42.8 277 276 A E < 0 0 158 -3,-1.7 -264,-0.1 -4,-0.2 -263,-0.0 -0.374 360.0 360.0 -99.5 360.0 -9.5 -20.7 -43.0