==== 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 3RQ6 . 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) . 12583.0 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 . 27 9.7 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 . 15 5.4 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 . 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 0 2 1 1 0 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 . 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 -40.5 31.8 3.4 37.1 2 1 A M - 0 0 77 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.319 360.0-123.2 -96.9 6.7 35.4 2.4 36.2 3 2 A N - 0 0 156 1,-0.2 0, 0.0 2,-0.0 0, 0.0 0.919 37.8-173.0 45.5 56.7 36.7 4.2 39.2 4 3 A V - 0 0 22 1,-0.1 -1,-0.2 197,-0.1 197,-0.1 -0.589 21.4-124.3 -76.1 130.1 39.0 6.4 37.2 5 4 A P - 0 0 65 0, 0.0 197,-2.4 0, 0.0 2,-0.3 -0.371 18.6-113.4 -76.9 158.0 41.2 8.3 39.6 6 5 A F B -a 202 0A 82 195,-0.2 2,-1.1 -2,-0.1 197,-0.2 -0.667 20.7-121.7 -85.1 142.7 41.6 12.1 39.6 7 6 A W - 0 0 8 195,-2.3 2,-0.1 -2,-0.3 194,-0.0 -0.737 50.2-160.5 -80.1 100.9 44.8 13.8 38.7 8 7 A T >> - 0 0 49 -2,-1.1 4,-2.2 195,-0.1 3,-0.6 -0.394 32.3-101.0 -90.5 167.3 45.1 15.6 42.0 9 8 A E H 3> S+ 0 0 88 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.857 122.5 56.9 -46.0 -45.0 47.0 18.6 43.4 10 9 A E H 3> S+ 0 0 150 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.886 107.6 47.7 -61.3 -39.1 49.6 16.2 44.9 11 10 A H H <> S+ 0 0 64 -3,-0.6 4,-0.9 2,-0.2 -2,-0.2 0.897 112.9 48.6 -66.7 -41.9 50.3 14.7 41.5 12 11 A V H >X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 3,-1.1 0.957 111.3 49.1 -61.0 -51.1 50.6 18.1 39.9 13 12 A R H 3< S+ 0 0 105 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.866 111.9 49.8 -58.2 -38.2 53.0 19.3 42.6 14 13 A A H 3< S+ 0 0 85 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.660 119.2 35.8 -73.6 -20.7 55.1 16.2 42.2 15 14 A T H << S+ 0 0 31 -3,-1.1 -2,-0.2 -4,-0.9 -1,-0.2 0.528 81.2 110.5-115.5 -14.5 55.4 16.4 38.4 16 15 A L < - 0 0 22 -4,-2.0 2,-0.1 260,-0.2 214,-0.0 -0.444 68.8-118.4 -65.8 138.7 55.6 20.1 37.5 17 16 A P - 0 0 34 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.401 15.6-122.5 -81.0 157.7 59.1 21.0 36.2 18 17 A E - 0 0 157 -2,-0.1 2,-0.4 211,-0.1 259,-0.0 -0.471 11.2-139.2 -86.5 155.6 61.7 23.4 37.6 19 18 A R - 0 0 134 -2,-0.1 36,-0.0 4,-0.0 210,-0.0 -0.762 31.5-148.5-114.7 90.3 63.1 26.2 35.5 20 19 A D > - 0 0 86 -2,-0.4 3,-1.8 1,-0.1 0, 0.0 -0.116 20.5-123.4 -62.9 149.6 66.7 26.1 36.5 21 20 A A T 3 S+ 0 0 99 1,-0.3 -1,-0.1 3,-0.0 0, 0.0 0.828 113.6 55.2 -49.2 -38.0 69.1 29.1 36.7 22 21 A E T 3 S+ 0 0 164 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.446 87.6 109.7 -82.2 -1.4 71.4 27.3 34.2 23 22 A S < - 0 0 39 -3,-1.8 2,-0.3 3,-0.0 -4,-0.0 -0.346 47.3-164.7 -82.3 157.7 68.7 26.8 31.6 24 23 A H >> - 0 0 127 -2,-0.1 3,-1.5 1,-0.0 4,-0.7 -0.847 41.9 -96.1-131.1 168.7 68.5 28.5 28.2 25 24 A K G >4 S+ 0 0 126 -2,-0.3 3,-1.5 1,-0.3 4,-0.5 0.872 121.1 63.6 -64.5 -28.9 65.5 28.7 25.9 26 25 A G G >4 S+ 0 0 38 1,-0.3 3,-0.6 2,-0.2 -1,-0.3 0.786 92.4 64.2 -61.1 -28.8 66.8 25.7 23.9 27 26 A T G <4 S+ 0 0 61 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.817 107.8 42.1 -56.5 -37.1 66.4 23.6 27.0 28 27 A Y G << S- 0 0 16 -3,-1.5 29,-0.9 -4,-0.7 -1,-0.2 0.361 109.0-143.2 -97.6 -4.4 62.6 24.3 26.7 29 28 A G < - 0 0 6 -3,-0.6 29,-2.1 -4,-0.5 28,-2.0 0.299 13.7 -73.3 77.9 167.0 62.4 23.8 22.9 30 29 A T E -b 58 0A 36 27,-0.2 68,-2.7 26,-0.1 69,-0.7 -0.944 42.4-159.0-107.1 124.9 60.6 25.3 19.9 31 30 A A E -bc 59 99A 0 27,-2.5 29,-2.6 -2,-0.5 2,-0.5 -0.740 6.4-144.1 -98.8 151.8 56.9 24.5 19.5 32 31 A L E -bc 60 100A 0 67,-2.1 69,-2.5 -2,-0.3 2,-0.5 -0.982 10.1-166.7-115.9 129.2 55.0 24.7 16.3 33 32 A L E -bc 61 101A 0 27,-2.8 29,-2.9 -2,-0.5 2,-0.8 -0.949 3.3-169.2-116.7 116.8 51.4 25.9 16.3 34 33 A L E +bc 62 102A 0 67,-3.5 69,-2.1 -2,-0.5 2,-0.3 -0.883 43.7 114.1-105.8 99.0 49.4 25.3 13.1 35 34 A A + 0 0 0 27,-0.9 70,-0.2 -2,-0.8 29,-0.2 -0.989 25.4 63.2-161.3 157.8 46.2 27.3 13.6 36 35 A G - 0 0 0 68,-2.2 28,-1.1 -2,-0.3 2,-0.3 0.601 41.4-164.5 91.2 124.8 44.0 30.2 12.7 37 36 A S B > -J 40 0B 15 3,-1.2 3,-0.5 68,-0.3 7,-0.1 -0.838 41.6 -85.4-132.2 172.7 42.2 30.8 9.4 38 37 A D T 3 S+ 0 0 80 -2,-0.3 -1,-0.0 1,-0.2 67,-0.0 0.838 126.3 28.5 -52.7 -41.1 40.6 33.8 7.8 39 38 A D T 3 S+ 0 0 160 1,-0.2 -1,-0.2 66,-0.1 3,-0.1 0.566 129.7 40.8 -99.1 -5.6 37.1 33.4 9.5 40 39 A M B < S+J 37 0B 91 -3,-0.5 -3,-1.2 65,-0.3 3,-0.3 -0.495 72.5 138.3-128.4 63.4 38.4 31.7 12.6 41 40 A P >> + 0 0 39 0, 0.0 3,-1.5 0, 0.0 4,-0.7 0.819 56.9 70.9 -76.4 -30.7 41.5 33.8 13.2 42 41 A G H >> S+ 0 0 39 1,-0.3 4,-2.8 2,-0.2 3,-0.6 0.805 82.0 70.7 -63.4 -28.6 41.2 34.1 17.0 43 42 A A H 3> S+ 0 0 8 -3,-0.3 4,-2.6 1,-0.3 5,-0.3 0.836 95.5 55.5 -56.0 -35.5 42.0 30.5 17.7 44 43 A A H <> S+ 0 0 0 -3,-1.5 4,-1.9 -4,-0.3 -1,-0.3 0.857 109.6 45.2 -65.0 -42.6 45.6 31.1 16.7 45 44 A L H <>S+ 0 0 0 -4,-2.4 3,-1.5 2,-0.2 5,-0.8 0.951 112.6 46.2 -72.4 -46.4 51.5 27.9 24.5 52 51 A M H ><5S+ 0 0 43 -4,-2.7 3,-0.6 1,-0.3 -1,-0.2 0.830 111.6 54.1 -68.0 -30.2 53.9 30.8 25.3 53 52 A R T 3<5S+ 0 0 119 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.620 98.0 70.3 -66.7 -18.6 52.5 31.0 28.8 54 53 A S T < 5S- 0 0 0 -3,-1.5 175,-0.3 -4,-0.4 -1,-0.2 -0.044 115.9 -87.1-109.3 36.8 53.2 27.4 29.4 55 54 A G T < 5S+ 0 0 11 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.511 73.9 139.8 86.8 9.9 57.0 27.0 29.6 56 55 A L < - 0 0 8 -5,-0.8 -27,-0.2 1,-0.1 -1,-0.2 -0.129 49.7-134.9 -70.4 175.4 58.2 26.6 26.1 57 56 A G S S+ 0 0 17 -28,-2.0 2,-0.3 -29,-0.9 -27,-0.2 0.825 81.0 0.5 -97.3 -46.1 61.4 28.2 24.8 58 57 A K E -b 30 0A 112 -29,-2.1 -27,-2.5 -30,-0.2 2,-0.4 -0.979 61.4-148.8-139.4 155.7 60.2 29.5 21.4 59 58 A L E -b 31 0A 1 18,-0.4 20,-2.4 -2,-0.3 2,-0.5 -0.997 5.0-169.0-129.4 127.5 56.9 29.5 19.4 60 59 A V E -bd 32 79A 21 -29,-2.6 -27,-2.8 -2,-0.4 2,-0.6 -0.969 12.8-156.9-105.1 126.8 56.5 29.4 15.6 61 60 A I E -bd 33 80A 0 18,-2.7 20,-2.0 -2,-0.5 2,-1.1 -0.932 4.5-161.9-109.6 115.8 52.9 30.0 14.5 62 61 A G E +b 34 0A 0 -29,-2.9 -27,-0.9 -2,-0.6 23,-0.4 -0.798 38.7 144.8 -95.5 86.1 52.1 28.6 11.0 63 62 A T - 0 0 0 -2,-1.1 20,-2.3 18,-0.5 21,-0.6 -0.821 56.2 -74.1-120.2 168.0 49.0 30.6 10.4 64 63 A S >> - 0 0 1 -28,-1.1 3,-1.9 -2,-0.3 4,-1.3 -0.218 47.0-113.2 -57.2 144.3 47.4 32.2 7.4 65 64 A E T 34 S+ 0 0 86 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.847 115.2 51.6 -50.4 -42.8 49.0 35.4 6.2 66 65 A N T 34 S+ 0 0 103 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.588 105.4 57.2 -73.5 -13.5 46.1 37.6 7.1 67 66 A V T X> S+ 0 0 1 -3,-1.9 3,-1.5 -31,-0.1 4,-0.7 0.738 87.5 76.5 -83.9 -35.9 46.0 36.3 10.7 68 67 A I H >X S+ 0 0 11 -4,-1.3 4,-1.7 -3,-0.3 3,-1.6 0.909 91.1 52.8 -41.9 -53.3 49.7 37.1 11.5 69 68 A P H 34 S+ 0 0 77 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.721 104.0 59.0 -63.3 -18.5 49.0 40.9 12.0 70 69 A L H <4 S+ 0 0 98 -3,-1.5 -2,-0.2 -4,-0.2 4,-0.2 0.626 110.2 42.1 -82.1 -18.7 46.2 40.0 14.5 71 70 A I H XX S+ 0 0 0 -3,-1.6 4,-2.6 -4,-0.7 3,-1.4 0.842 97.4 72.0 -92.9 -44.1 48.5 38.1 16.8 72 71 A V T 3< S+ 0 0 57 -4,-1.7 -2,-0.1 1,-0.3 6,-0.1 0.821 93.2 51.8 -48.0 -48.2 51.7 40.3 16.9 73 72 A P T 34 S+ 0 0 105 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.808 120.8 35.9 -66.5 -23.1 50.5 43.3 19.0 74 73 A V T <4 S+ 0 0 84 -3,-1.4 -2,-0.2 1,-0.2 -3,-0.1 0.821 134.0 22.5 -93.9 -34.4 49.3 40.8 21.7 75 74 A L >< + 0 0 9 -4,-2.6 3,-1.4 1,-0.1 -1,-0.2 -0.683 65.5 162.3-136.0 67.0 52.0 38.1 21.5 76 75 A P T 3 + 0 0 80 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.602 66.7 75.1 -69.8 -7.3 55.0 39.8 19.9 77 76 A E T 3 S+ 0 0 122 -3,-0.1 -18,-0.4 -5,-0.1 2,-0.2 0.672 79.4 87.1 -78.0 -14.7 57.2 36.9 21.2 78 77 A A < - 0 0 6 -3,-1.4 2,-0.2 -20,-0.1 -18,-0.2 -0.479 63.2-153.7 -82.5 148.4 56.0 34.5 18.6 79 78 A T E -d 60 0A 83 -20,-2.4 -18,-2.7 -2,-0.2 2,-0.3 -0.693 18.3-120.3-113.4 174.5 57.5 34.1 15.2 80 79 A Y E -d 61 0A 59 -20,-0.2 2,-0.6 -2,-0.2 -18,-0.2 -0.901 20.9-160.0-128.6 147.0 55.8 32.9 12.0 81 80 A W > - 0 0 67 -20,-2.0 3,-2.0 -2,-0.3 -18,-0.5 -0.975 46.0-126.0-112.4 102.4 55.8 30.4 9.3 82 81 A R T 3 S- 0 0 117 -2,-0.6 -18,-0.2 1,-0.3 5,-0.1 -0.339 85.2 -9.6 -62.1 128.0 53.7 32.3 6.7 83 82 A D T >> S+ 0 0 39 -20,-2.3 4,-2.6 -2,-0.1 3,-0.5 0.803 91.1 158.4 53.2 37.5 50.7 30.2 5.6 84 83 A G H <> + 0 0 0 -3,-2.0 4,-2.1 -21,-0.6 -21,-0.1 0.812 61.4 52.8 -67.1 -37.3 52.3 27.3 7.4 85 84 A W H 34 S+ 0 0 20 -23,-0.4 4,-0.3 -4,-0.2 -1,-0.3 0.828 114.3 45.0 -69.6 -30.0 49.3 25.1 8.0 86 85 A K H X4 S+ 0 0 99 -3,-0.5 3,-1.4 2,-0.2 4,-0.4 0.904 112.2 50.6 -72.8 -47.8 48.6 25.3 4.2 87 86 A K H >X S+ 0 0 99 -4,-2.6 3,-1.7 1,-0.2 4,-0.9 0.823 100.2 65.3 -56.7 -35.2 52.2 24.7 3.3 88 87 A A T 3< S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.3 30,-0.2 0.704 89.3 67.1 -64.1 -19.3 52.3 21.7 5.6 89 88 A A T <4 S+ 0 0 12 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.763 103.8 47.0 -64.7 -26.7 49.8 20.0 3.3 90 89 A D T <4 S+ 0 0 136 -3,-1.7 2,-0.3 -4,-0.4 -2,-0.2 0.653 117.0 2.9 -98.9 -18.6 52.5 19.8 0.6 91 90 A A S < S- 0 0 52 -4,-0.9 -1,-0.2 -3,-0.1 3,-0.1 -0.994 76.2 -79.1-164.8 166.9 55.6 18.5 2.3 92 91 A Q - 0 0 79 -2,-0.3 2,-0.2 1,-0.1 27,-0.1 -0.324 56.1 -96.7 -65.9 149.4 57.4 17.2 5.3 93 92 A L - 0 0 27 25,-0.5 -1,-0.1 1,-0.2 -5,-0.0 -0.527 31.2-164.5 -66.1 134.5 58.5 19.5 7.9 94 93 A E + 0 0 162 -2,-0.2 2,-0.2 -3,-0.1 -1,-0.2 0.686 67.8 68.9 -92.0 -25.1 62.2 20.4 7.4 95 94 A E S S- 0 0 130 1,-0.0 2,-0.5 0, 0.0 -2,-0.0 -0.589 82.4-120.1 -98.7 159.3 62.7 21.9 10.9 96 95 A T - 0 0 134 -2,-0.2 2,-0.3 26,-0.1 -66,-0.1 -0.842 29.7-173.3 -99.1 130.6 62.7 20.0 14.2 97 96 A Y - 0 0 27 -2,-0.5 -66,-0.2 1,-0.1 27,-0.2 -0.912 30.1-137.4-124.0 151.1 60.2 21.0 16.8 98 97 A R S S- 0 0 96 -68,-2.7 2,-0.3 -2,-0.3 -67,-0.2 0.804 91.2 -7.4 -72.6 -33.3 59.9 19.8 20.4 99 98 A A E -c 31 0A 0 -69,-0.7 -67,-2.1 25,-0.2 2,-0.4 -0.961 64.8-151.3-160.4 155.1 56.1 19.5 20.0 100 99 A I E -ce 32 126A 0 25,-2.0 27,-2.5 -2,-0.3 2,-0.4 -0.990 4.6-167.5-132.7 136.5 53.5 20.4 17.3 101 100 A A E -ce 33 127A 0 -69,-2.5 -67,-3.5 -2,-0.4 2,-0.4 -0.993 10.7-177.5-121.1 141.7 49.8 21.3 17.6 102 101 A I E +ce 34 128A 0 25,-2.9 27,-2.2 -2,-0.4 30,-0.2 -0.993 46.8 38.5-136.3 136.6 47.4 21.5 14.7 103 102 A G > + 0 0 0 -69,-2.1 3,-2.6 -2,-0.4 28,-1.6 -0.017 52.9 130.8 131.1 -38.8 43.8 22.4 14.2 104 103 A P T 3 S+ 0 0 0 0, 0.0 -68,-2.2 0, 0.0 -1,-0.3 -0.349 94.2 1.2 -53.5 129.7 42.4 25.4 16.3 105 104 A G T 3 S+ 0 0 7 1,-0.2 -65,-0.3 -70,-0.2 -68,-0.3 0.533 103.9 125.7 66.7 10.7 40.6 27.6 13.9 106 105 A L < - 0 0 5 -3,-2.6 25,-0.2 -72,-0.1 -1,-0.2 -0.738 62.8-111.8 -98.6 148.4 41.2 25.4 10.9 107 106 A P - 0 0 44 0, 0.0 2,-1.7 0, 0.0 5,-0.1 -0.304 29.9-107.4 -71.8 160.7 38.5 24.1 8.7 108 107 A Q S S+ 0 0 132 4,-0.1 2,-0.2 3,-0.1 24,-0.1 -0.498 70.9 138.3 -91.7 70.9 37.5 20.4 8.6 109 108 A T > - 0 0 58 -2,-1.7 4,-1.7 22,-0.1 3,-0.3 -0.693 69.0-114.2-118.7 165.6 39.0 19.7 5.2 110 109 A E H > S+ 0 0 172 -2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.849 115.3 59.3 -64.5 -34.3 41.0 17.1 3.5 111 110 A S H > S+ 0 0 73 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.866 103.2 51.9 -64.5 -33.7 43.9 19.6 3.1 112 111 A V H > S+ 0 0 0 -3,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.921 108.6 51.4 -67.2 -42.0 44.1 19.9 6.9 113 112 A Q H X S+ 0 0 31 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.857 106.3 54.0 -62.0 -36.0 44.2 16.1 7.0 114 113 A Q H X S+ 0 0 99 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.912 108.3 49.4 -64.0 -40.4 47.1 16.2 4.6 115 114 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.912 108.4 54.0 -60.3 -43.5 48.9 18.6 6.9 116 115 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.956 107.8 50.8 -56.9 -42.5 48.2 16.2 9.8 117 116 A D H X S+ 0 0 63 -4,-2.3 4,-0.5 1,-0.2 -1,-0.2 0.899 111.7 46.2 -66.7 -40.1 49.8 13.4 7.8 118 117 A H H >< S+ 0 0 37 -4,-1.9 3,-1.0 -30,-0.2 -25,-0.5 0.895 111.6 51.3 -66.7 -39.2 52.9 15.4 7.1 119 118 A V H >< S+ 0 0 0 -4,-2.7 3,-2.2 1,-0.2 -2,-0.2 0.888 101.4 63.5 -65.6 -37.3 53.2 16.6 10.8 120 119 A L H 3< S+ 0 0 4 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.673 89.6 67.2 -65.3 -16.4 52.9 13.0 12.0 121 120 A T T << S+ 0 0 76 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.646 82.7 91.4 -78.9 -7.6 56.2 12.1 10.3 122 121 A A S < S- 0 0 25 -3,-2.2 21,-0.3 -4,-0.2 20,-0.2 -0.351 84.4-125.9 -73.7 161.3 58.1 14.3 12.7 123 122 A D S S+ 0 0 127 -26,-0.1 20,-0.3 19,-0.1 -1,-0.1 0.594 75.9 90.6 -85.2 -5.3 59.3 12.5 15.8 124 123 A C S S- 0 0 13 1,-0.2 19,-0.2 -27,-0.2 -25,-0.2 -0.265 88.2 -77.6 -94.0 169.3 57.8 14.7 18.5 125 124 A P - 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0 0 16 -3,-0.6 12,-2.9 14,-0.3 2,-0.5 -0.267 9.0-130.7 -51.5 134.3 37.5 16.0 31.5 192 191 A V E -HI 186 202A 1 -6,-2.1 -6,-2.8 10,-0.2 2,-0.6 -0.851 15.6-163.1 -94.3 131.3 38.8 12.4 30.8 193 192 A I E -HI 185 201A 0 8,-2.9 8,-2.0 -2,-0.5 2,-0.5 -0.931 17.0-178.0-113.9 98.4 42.5 12.0 30.0 194 193 A A E -HI 184 200A 0 -10,-2.9 -10,-2.8 -2,-0.6 6,-0.2 -0.915 10.2-157.0-105.7 126.9 42.8 8.5 28.4 195 194 A F > - 0 0 6 4,-2.9 3,-1.9 -2,-0.5 -12,-0.1 -0.648 24.5-124.0-102.0 148.4 46.2 7.1 27.4 196 195 A P T 3 S+ 0 0 33 0, 0.0 -1,-0.1 0, 0.0 -15,-0.1 0.705 110.5 63.4 -70.9 -9.8 46.7 4.4 24.7 197 196 A D T 3 S- 0 0 103 2,-0.1 3,-0.1 -16,-0.0 -19,-0.0 0.385 124.5-101.9 -89.4 6.3 48.5 2.2 27.3 198 197 A G S < S+ 0 0 39 -3,-1.9 2,-0.1 1,-0.4 -20,-0.1 0.229 79.4 134.1 93.9 -9.7 45.3 2.1 29.3 199 198 A D + 0 0 78 -5,-0.1 -4,-2.9 -25,-0.0 -1,-0.4 -0.435 32.0 178.2 -64.6 146.6 46.2 4.6 32.0 200 199 A C E + I 0 194A 11 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.986 11.0 177.4-154.3 142.7 43.2 7.0 32.5 201 200 A W E - 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0 0 11 -4,-2.1 6,-0.1 -5,-0.2 -214,-0.1 -0.835 63.6-152.1 -96.1 134.6 57.9 18.4 30.9 231 230 A E S S+ 0 0 203 -2,-0.4 -1,-0.1 1,-0.1 3,-0.1 0.913 90.5 56.8 -66.4 -32.9 60.2 15.4 30.3 232 231 A D S > S- 0 0 60 -217,-0.2 4,-1.6 1,-0.2 3,-0.4 -0.816 73.0-158.2-104.1 110.8 57.1 13.1 30.5 233 232 A P H > S+ 0 0 40 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.791 91.0 63.1 -66.5 -22.4 54.5 14.1 28.0 234 233 A K H > S+ 0 0 47 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.939 105.1 45.8 -59.7 -48.1 51.8 12.3 30.0 235 234 A H H > S+ 0 0 54 -3,-0.4 4,-2.9 1,-0.2 5,-0.3 0.855 108.2 58.0 -62.6 -36.0 52.4 14.7 32.9 236 235 A A H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.927 110.1 42.7 -57.2 -51.2 52.4 17.6 30.4 237 236 A V H X S+ 0 0 1 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.947 116.3 47.4 -62.4 -49.4 48.9 16.7 29.3 238 237 A L H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.921 113.9 46.6 -58.7 -47.9 47.6 16.1 32.8 239 238 A N H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.3 0.850 110.8 53.0 -64.8 -36.1 49.1 19.2 34.2 240 239 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 -5,-0.3 -1,-0.2 0.950 111.0 45.0 -63.5 -47.7 47.8 21.4 31.4 241 240 A V H X S+ 0 0 2 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.926 116.7 47.6 -62.5 -41.5 44.2 20.2 31.8 242 241 A Y H X S+ 0 0 19 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.940 114.3 43.1 -65.0 -56.0 44.5 20.6 35.6 243 242 A L H X S+ 0 0 0 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.872 109.7 58.5 -62.1 -36.4 46.0 24.1 35.6 244 243 A H H X S+ 0 0 14 -4,-2.4 4,-1.1 -5,-0.3 -1,-0.2 0.936 111.1 41.8 -55.4 -46.7 43.6 25.2 32.9 245 244 A G H X S+ 0 0 0 -4,-1.9 4,-1.7 1,-0.2 -39,-0.5 0.904 109.6 58.4 -69.3 -33.6 40.6 24.3 35.1 246 245 A A H X S+ 0 0 10 -4,-2.4 4,-2.1 1,-0.3 -1,-0.2 0.821 100.5 57.5 -67.7 -31.9 42.3 25.7 38.2 247 246 A C H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.3 0.891 104.8 50.7 -64.8 -40.2 42.5 29.1 36.4 248 247 A A H X S+ 0 0 0 -4,-1.1 4,-1.7 -3,-0.4 -2,-0.2 0.867 109.0 52.4 -62.9 -36.6 38.7 29.1 35.9 249 248 A E H X S+ 0 0 77 -4,-1.7 4,-0.6 2,-0.2 -2,-0.2 0.879 107.9 49.9 -68.5 -40.3 38.3 28.4 39.6 250 249 A L H >X S+ 0 0 37 -4,-2.1 3,-1.3 1,-0.2 4,-0.5 0.945 108.5 55.0 -60.4 -45.6 40.5 31.3 40.6 251 250 A W H >X S+ 0 0 25 -4,-2.2 4,-1.5 1,-0.2 3,-1.0 0.902 102.8 54.3 -52.3 -41.8 38.5 33.5 38.3 252 251 A T H 3< S+ 0 0 48 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.608 87.3 80.8 -79.1 -6.1 35.2 32.6 40.0 253 252 A D H << S+ 0 0 117 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.933 120.7 3.1 -60.5 -39.8 36.4 33.6 43.5 254 253 A E H << S+ 0 0 177 -3,-1.0 2,-0.3 -4,-0.5 -2,-0.2 0.377 127.6 62.1-129.4 1.6 35.8 37.3 42.7 255 254 A H S < S- 0 0 88 -4,-1.5 2,-0.1 -5,-0.2 5,-0.1 -0.964 86.0-100.7-130.0 149.6 34.2 37.2 39.2 256 255 A S > - 0 0 62 -2,-0.3 3,-2.0 1,-0.2 4,-0.3 -0.411 25.0-129.9 -70.8 138.6 30.9 35.7 37.9 257 256 A A T 3 S+ 0 0 38 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.686 105.8 64.6 -58.8 -19.7 31.3 32.4 36.0 258 257 A H T 3 S+ 0 0 162 1,-0.2 -1,-0.3 -48,-0.0 -2,-0.1 0.643 99.0 54.4 -73.6 -11.2 29.2 33.9 33.2 259 258 A T S < S+ 0 0 72 -3,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.386 70.3 120.3-114.3 -3.9 31.8 36.5 32.4 260 259 A L - 0 0 2 -3,-0.5 2,-0.4 -4,-0.3 -12,-0.0 -0.445 45.6-152.7 -67.2 140.6 35.2 34.9 31.7 261 260 A L > - 0 0 87 -2,-0.1 3,-2.1 1,-0.1 4,-0.4 -0.937 22.9-123.7-111.6 138.3 36.9 35.4 28.4 262 261 A A T >> S+ 0 0 6 -49,-0.5 3,-1.7 -2,-0.4 4,-0.6 0.782 106.4 61.9 -50.7 -43.7 39.2 32.5 27.4 263 262 A H H >> S+ 0 0 78 1,-0.3 4,-0.7 2,-0.2 3,-0.7 0.793 93.1 66.7 -58.6 -26.1 42.3 34.7 26.9 264 263 A E H <> S+ 0 0 44 -3,-2.1 4,-1.7 1,-0.2 -1,-0.3 0.730 85.1 69.7 -65.3 -27.2 42.1 35.6 30.5 265 264 A L H <> S+ 0 0 0 -3,-1.7 4,-1.9 -4,-0.4 -1,-0.2 0.906 99.9 49.7 -52.4 -43.2 42.9 32.0 31.4 266 265 A S H << S+ 0 0 0 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.762 107.9 52.0 -65.9 -29.7 46.4 32.7 30.0 267 266 A D H < S+ 0 0 91 -4,-0.7 4,-0.3 -3,-0.2 -1,-0.2 0.736 113.9 45.8 -73.3 -31.2 46.6 36.0 32.1 268 267 A I H >X S+ 0 0 26 -4,-1.7 4,-1.8 -3,-0.2 3,-1.0 0.800 93.3 78.0 -83.0 -34.6 45.7 33.9 35.3 269 268 A L H 3X S+ 0 0 1 -4,-1.9 4,-3.2 1,-0.2 5,-0.3 0.826 83.2 63.7 -51.5 -38.4 48.0 30.9 34.7 270 269 A P H 3> S+ 0 0 58 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.911 111.5 36.1 -55.8 -43.5 51.2 32.7 35.9 271 270 A R H <> S+ 0 0 196 -3,-1.0 4,-1.1 -4,-0.3 -2,-0.2 0.844 117.8 51.2 -75.9 -39.1 49.8 33.2 39.5 272 271 A V H >X S+ 0 0 5 -4,-1.8 4,-0.7 2,-0.2 3,-0.7 0.956 109.1 50.4 -63.5 -46.2 48.0 29.8 39.6 273 272 A W H >< S+ 0 0 27 -4,-3.2 3,-1.4 1,-0.3 4,-0.3 0.895 105.1 59.4 -60.5 -41.8 51.0 27.9 38.4 274 273 A K H >< S+ 0 0 145 -4,-1.3 3,-1.5 -5,-0.3 -1,-0.3 0.860 98.0 58.5 -53.2 -40.4 53.1 29.6 41.2 275 274 A R H << S+ 0 0 148 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.759 103.4 52.6 -67.3 -23.3 50.8 28.2 43.9 276 275 A F T << 0 0 22 -3,-1.4 -1,-0.3 -4,-0.7 -260,-0.2 0.349 360.0 360.0 -91.8 4.9 51.6 24.6 42.7 277 276 A E < 0 0 156 -3,-1.5 -264,-0.1 -4,-0.3 -259,-0.0 -0.366 360.0 360.0 -92.9 360.0 55.4 25.2 43.0