==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-JUN-13 4BRO . COMPND 2 MOLECULE: ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA; . AUTHOR M.ZEBISCH,P.SCHAEFER,P.LAUBLE,N.STRAETER . 702 6 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29415.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 508 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 13.0 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 39 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 26.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.8 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 3 3 3 2 0 0 0 4 4 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 0 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 PARALLEL BRIDGES PER LADDER . 2 2 0 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 2 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 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 37 A N >> 0 0 98 0, 0.0 3,-1.9 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 121.8 -92.2 -22.1 16.3 2 38 A P H >> + 0 0 42 0, 0.0 3,-1.3 0, 0.0 4,-0.9 0.868 360.0 59.3 -57.5 -40.1 -88.7 -20.8 17.1 3 39 A a H 34 S+ 0 0 26 1,-0.3 5,-0.1 2,-0.2 21,-0.0 0.406 94.9 63.3 -78.7 1.7 -89.4 -17.3 15.9 4 40 A E H <4 S+ 0 0 170 -3,-1.9 -1,-0.3 1,-0.1 3,-0.1 0.735 114.9 33.1 -86.4 -28.5 -92.2 -16.8 18.3 5 41 A K H << S+ 0 0 164 -3,-1.3 2,-0.3 -4,-0.7 -2,-0.2 0.486 126.6 31.7-102.7 -1.3 -89.7 -17.2 21.1 6 42 A H S < S- 0 0 59 -4,-0.9 21,-0.2 21,-0.1 -1,-0.1 -0.979 84.8 -90.5-150.5 157.7 -86.6 -15.6 19.4 7 43 A S E -A 26 0A 58 19,-1.6 19,-2.1 -2,-0.3 2,-0.3 -0.399 46.3-160.0 -62.5 145.4 -85.4 -13.0 16.9 8 44 A a E +A 25 0A 12 17,-0.2 2,-0.3 -5,-0.1 17,-0.2 -0.991 16.3 172.8-136.8 149.3 -85.1 -14.4 13.4 9 45 A I E -A 24 0A 0 15,-1.9 15,-2.6 -2,-0.3 2,-0.4 -0.987 20.4-141.0-149.7 146.1 -83.3 -13.4 10.2 10 46 A A E -Ab 23 77A 0 66,-2.7 68,-1.7 -2,-0.3 2,-0.4 -0.927 14.6-172.3-107.9 134.8 -82.7 -14.8 6.7 11 47 A V E -Ab 22 78A 0 11,-2.2 11,-2.4 -2,-0.4 2,-0.7 -0.995 10.4-152.9-124.2 125.1 -79.3 -14.5 4.9 12 48 A I E -Ab 21 79A 0 66,-3.6 68,-3.1 -2,-0.4 2,-1.0 -0.893 2.1-155.1 -99.8 119.0 -79.0 -15.6 1.3 13 49 A D E -Ab 20 80A 26 7,-3.1 7,-2.7 -2,-0.7 2,-1.5 -0.798 7.8-166.8 -86.5 101.1 -75.6 -16.7 0.2 14 50 A A E +Ab 19 81A 3 66,-3.0 68,-1.9 -2,-1.0 71,-0.3 -0.670 29.1 164.9 -93.4 85.5 -75.8 -16.1 -3.5 15 51 A G - 0 0 12 -2,-1.5 34,-0.4 3,-1.5 35,-0.4 -0.015 49.4 -87.1 -96.3-164.0 -72.6 -18.1 -4.4 16 52 A S S S+ 0 0 49 1,-0.2 32,-0.6 32,-0.1 3,-0.1 0.777 120.6 33.3 -85.6 -28.6 -71.0 -19.6 -7.5 17 53 A T S S- 0 0 97 1,-0.3 2,-0.3 30,-0.2 -1,-0.2 0.425 131.1 -40.9-104.5 -0.0 -72.7 -23.0 -7.7 18 54 A G - 0 0 1 29,-0.2 -3,-1.5 28,-0.2 2,-0.4 -0.936 65.0 -78.1 161.1 176.1 -76.1 -21.9 -6.3 19 55 A S E -AC 14 45A 0 26,-2.5 26,-2.3 28,-0.4 2,-0.5 -0.908 34.6-161.3-108.2 131.6 -77.9 -19.9 -3.8 20 56 A R E -AC 13 44A 86 -7,-2.7 -7,-3.1 -2,-0.4 2,-0.5 -0.960 4.4-154.4-117.4 122.1 -78.2 -21.0 -0.2 21 57 A L E -AC 12 43A 0 22,-3.3 22,-1.8 -2,-0.5 2,-0.4 -0.832 11.7-171.3 -94.7 130.7 -80.9 -19.6 2.1 22 58 A H E -AC 11 42A 1 -11,-2.4 -11,-2.2 -2,-0.5 2,-0.5 -0.947 7.4-166.9-117.1 135.5 -80.2 -19.7 5.8 23 59 A I E -AC 10 41A 0 18,-2.1 17,-3.5 -2,-0.4 18,-1.3 -0.988 12.8-173.1-123.1 124.6 -82.7 -18.8 8.5 24 60 A Y E -AC 9 39A 2 -15,-2.6 -15,-1.9 -2,-0.5 2,-0.3 -0.927 14.6-155.6-115.4 139.6 -81.3 -18.3 12.0 25 61 A S E +AC 8 38A 2 13,-2.8 13,-2.8 -2,-0.4 2,-0.3 -0.845 27.8 162.8-103.8 151.9 -83.1 -17.7 15.3 26 62 A Y E -A 7 0A 20 -19,-2.1 -19,-1.6 -2,-0.3 2,-0.2 -0.985 32.6-133.6-158.8 161.0 -81.1 -15.9 18.1 27 63 A D E - C 0 35A 49 8,-2.6 8,-2.7 -2,-0.3 2,-0.4 -0.589 26.4-130.4-102.6 176.1 -81.2 -14.1 21.5 28 64 A T E - C 0 34A 50 6,-0.3 -2,-0.0 -2,-0.2 8,-0.0 -0.999 11.6-141.1-130.5 137.9 -79.4 -10.8 22.3 29 65 A D > - 0 0 38 4,-2.5 3,-2.1 -2,-0.4 6,-0.1 0.081 55.1 -58.8 -75.1-163.4 -77.2 -10.0 25.2 30 66 A D T 3 S+ 0 0 167 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.636 136.8 46.0 -51.8 -25.3 -76.9 -6.7 27.2 31 67 A T T 3 S- 0 0 91 2,-0.1 -1,-0.3 3,-0.0 -2,-0.0 0.233 119.7-101.7-109.5 10.0 -75.9 -4.8 24.1 32 68 A N S < S+ 0 0 114 -3,-2.1 -2,-0.1 1,-0.3 0, 0.0 0.742 75.5 145.6 67.4 26.2 -78.5 -6.2 21.6 33 69 A T - 0 0 12 1,-0.1 -4,-2.5 -4,-0.0 -1,-0.3 -0.785 55.8-102.1 -90.8 136.4 -75.8 -8.5 20.1 34 70 A P E +C 28 0A 2 0, 0.0 -6,-0.3 0, 0.0 2,-0.3 -0.313 44.2 171.8 -59.5 135.4 -76.9 -12.0 19.0 35 71 A I E +C 27 0A 47 -8,-2.7 -8,-2.6 1,-0.1 0, 0.0 -0.876 59.8 32.3-132.4 166.9 -76.2 -15.0 21.2 36 72 A H E S- 0 0 106 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.841 75.6-169.3 52.2 39.6 -77.4 -18.6 20.8 37 73 A I E + 0 0 19 -11,-0.1 2,-0.4 -3,-0.1 -11,-0.2 -0.482 8.0 179.6 -61.0 112.5 -77.4 -18.3 17.1 38 74 A E E -C 25 0A 109 -13,-2.8 -13,-2.8 -2,-0.5 2,-0.4 -0.982 26.4-133.9-120.8 126.9 -79.3 -21.5 15.8 39 75 A E E +C 24 0A 84 -2,-0.4 -15,-0.3 -15,-0.2 3,-0.1 -0.581 27.4 172.2 -74.4 125.8 -79.9 -22.3 12.1 40 76 A I E + 0 0 51 -17,-3.5 2,-0.3 -2,-0.4 -16,-0.2 0.491 63.6 30.1-115.1 -6.1 -83.5 -23.4 11.7 41 77 A W E +C 23 0A 77 -18,-1.3 -18,-2.1 29,-0.0 -1,-0.3 -0.990 55.5 171.0-156.4 147.7 -83.7 -23.6 7.9 42 78 A N E +C 22 0A 60 -2,-0.3 2,-0.4 -20,-0.2 -20,-0.2 -0.746 7.0 161.8-165.9 106.2 -81.3 -24.3 5.1 43 79 A K E -C 21 0A 37 -22,-1.8 -22,-3.3 -2,-0.2 2,-0.5 -0.997 15.8-162.8-132.8 135.1 -82.1 -24.7 1.5 44 80 A K E -C 20 0A 49 -2,-0.4 2,-0.3 -24,-0.3 -24,-0.2 -0.965 4.9-170.2-114.9 127.9 -79.8 -24.5 -1.5 45 81 A I E -C 19 0A 17 -26,-2.3 -26,-2.5 -2,-0.5 21,-0.0 -0.915 27.0 -96.3-106.8 154.7 -81.0 -24.1 -5.1 46 82 A K S S+ 0 0 135 -2,-0.3 -28,-0.2 -28,-0.2 2,-0.2 -0.803 75.4 29.1-117.5 154.5 -78.8 -24.4 -8.3 47 83 A P S S- 0 0 24 0, 0.0 -28,-0.4 0, 0.0 -29,-0.2 0.601 87.7 -88.1 -91.7-163.9 -77.2 -23.0 -10.3 48 84 A G > - 0 0 1 -32,-0.6 3,-2.0 -30,-0.2 4,-0.2 -0.339 30.2-120.5 -58.3 142.7 -75.6 -19.7 -9.2 49 85 A F G > S+ 0 0 1 -34,-0.4 3,-1.5 1,-0.3 -1,-0.1 0.853 114.7 59.0 -47.9 -42.2 -77.6 -16.5 -9.5 50 86 A A G 3 S+ 0 0 25 -35,-0.4 -1,-0.3 1,-0.3 -34,-0.1 0.630 101.1 57.5 -68.8 -10.7 -74.8 -15.2 -11.8 51 87 A S G < S+ 0 0 58 -3,-2.0 2,-0.3 2,-0.1 -1,-0.3 0.458 88.7 88.8-104.7 12.5 -75.4 -18.1 -14.1 52 88 A I S < S- 0 0 18 -3,-1.5 7,-0.0 -4,-0.2 353,-0.0 -0.743 91.2 -89.5-100.7 150.3 -79.1 -17.5 -14.9 53 89 A Q - 0 0 85 -2,-0.3 2,-1.9 1,-0.1 6,-0.1 -0.332 42.7-123.3 -53.9 127.9 -80.6 -15.3 -17.8 54 90 A P + 0 0 34 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.364 68.4 105.3 -81.5 66.1 -81.0 -11.8 -16.4 55 91 A N S > S- 0 0 65 -2,-1.9 4,-2.4 1,-0.1 5,-0.3 -0.877 79.5-101.0-135.4 169.3 -84.8 -11.0 -16.9 56 92 A S H > S+ 0 0 57 -2,-0.3 4,-2.5 2,-0.2 5,-0.3 0.890 117.5 50.1 -57.6 -41.4 -88.1 -10.8 -14.9 57 93 A V H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.986 115.6 40.1 -62.8 -57.3 -89.4 -14.3 -15.9 58 94 A T H > S+ 0 0 46 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.878 121.0 43.1 -58.4 -44.3 -86.2 -16.2 -15.0 59 95 A I H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.896 113.2 50.2 -70.7 -49.4 -85.4 -14.2 -11.8 60 96 A D H X S+ 0 0 73 -4,-2.5 4,-2.2 -5,-0.3 -2,-0.2 0.919 114.4 46.8 -49.6 -48.9 -89.0 -14.2 -10.5 61 97 A A H X S+ 0 0 60 -4,-2.5 4,-2.0 -5,-0.3 -2,-0.2 0.900 112.4 51.2 -67.2 -36.4 -89.0 -18.0 -11.1 62 98 A Y H X S+ 0 0 16 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.968 113.4 41.3 -62.4 -56.6 -85.6 -18.3 -9.4 63 99 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.3 0.901 112.2 55.9 -58.0 -45.3 -86.5 -16.4 -6.2 64 100 A T H X S+ 0 0 58 -4,-2.2 4,-2.8 -5,-0.3 5,-0.2 0.915 109.8 46.9 -53.1 -50.5 -89.9 -18.1 -6.0 65 101 A M H < S+ 0 0 115 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.825 113.8 47.4 -55.8 -41.9 -88.2 -21.5 -6.1 66 102 A L H < S+ 0 0 0 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.901 128.4 21.4 -69.5 -37.0 -85.6 -20.5 -3.4 67 103 A L H >< S+ 0 0 1 -4,-2.6 3,-1.4 -5,-0.1 -2,-0.2 0.563 90.7 91.4-117.7 -15.2 -88.2 -19.0 -1.1 68 104 A A T 3< S+ 0 0 71 -4,-2.8 -3,-0.1 -5,-0.3 -1,-0.1 0.893 94.9 43.3 -55.0 -42.2 -91.8 -20.2 -1.6 69 105 A D T 3 S+ 0 0 88 -4,-0.3 -1,-0.2 -5,-0.2 -2,-0.1 0.358 78.3 131.9 -91.7 6.7 -91.5 -23.1 0.9 70 106 A A < - 0 0 6 -3,-1.4 -3,-0.1 1,-0.1 -29,-0.0 -0.383 55.8-136.5 -64.3 135.8 -89.7 -21.4 3.8 71 107 A P S S+ 0 0 74 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.463 81.8 55.7 -78.2 -5.6 -91.3 -22.0 7.2 72 108 A I - 0 0 19 -71,-0.0 2,-0.3 3,-0.0 3,-0.2 -0.997 60.3-179.1-134.5 134.2 -91.1 -18.4 8.5 73 109 A H + 0 0 71 -2,-0.4 37,-0.2 1,-0.2 36,-0.1 -0.774 57.0 48.1-120.5 165.4 -92.3 -15.2 7.1 74 110 A N S S+ 0 0 104 35,-4.3 36,-0.2 1,-0.3 -1,-0.2 0.919 80.7 119.9 69.2 47.4 -92.2 -11.5 8.1 75 111 A I E S- d 0 110A 11 34,-0.6 36,-1.6 -3,-0.2 -1,-0.3 -0.946 70.7 -89.6-134.7 155.5 -88.5 -11.4 9.0 76 112 A P E - d 0 111A 26 0, 0.0 -66,-2.7 0, 0.0 2,-0.4 -0.383 41.3-159.8 -67.2 140.3 -85.6 -9.4 7.6 77 113 A V E -bd 10 112A 0 34,-2.0 36,-3.9 -68,-0.2 37,-0.9 -0.974 10.3-164.9-124.0 138.7 -83.7 -10.8 4.6 78 114 A Y E -bd 11 114A 16 -68,-1.7 -66,-3.6 -2,-0.4 2,-0.6 -0.988 5.2-162.1-115.3 130.1 -80.2 -10.1 3.3 79 115 A F E +bd 12 115A 0 35,-2.6 37,-2.1 -2,-0.5 2,-0.5 -0.943 15.4 179.5-111.6 108.7 -79.3 -11.3 -0.2 80 116 A Y E -bd 13 116A 9 -68,-3.1 -66,-3.0 -2,-0.6 2,-0.3 -0.932 10.8-163.9-119.6 116.8 -75.6 -11.3 -0.6 81 117 A A E -bd 14 117A 0 35,-2.2 37,-2.2 -2,-0.5 -66,-0.2 -0.677 11.8-169.2 -92.0 144.9 -73.9 -12.3 -3.8 82 118 A T >> - 0 0 9 -68,-1.9 4,-1.3 -2,-0.3 3,-1.2 0.038 49.4 -30.0-112.2-133.2 -70.2 -13.2 -3.8 83 119 A A H 3> S+ 0 0 3 1,-0.3 4,-1.3 2,-0.2 -68,-0.1 0.698 122.0 63.1 -69.0 -35.3 -67.5 -13.8 -6.4 84 120 A G H 34 S+ 0 0 14 1,-0.2 -1,-0.3 2,-0.2 3,-0.2 0.896 111.1 42.6 -49.8 -42.3 -69.5 -15.3 -9.2 85 121 A M H X4 S+ 0 0 4 -3,-1.2 3,-1.9 -71,-0.3 -2,-0.2 0.855 104.6 63.4 -74.5 -33.1 -71.3 -12.0 -9.4 86 122 A R H 3< S+ 0 0 9 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.755 94.2 65.0 -64.4 -26.2 -68.1 -9.9 -9.0 87 123 A L T 3< S+ 0 0 19 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.660 90.8 77.7 -67.7 -19.2 -67.0 -11.5 -12.4 88 124 A L S < S- 0 0 44 -3,-1.9 2,-0.1 -4,-0.2 -38,-0.0 -0.627 94.6 -98.6 -91.0 152.4 -69.8 -9.7 -14.3 89 125 A P >> - 0 0 15 0, 0.0 4,-2.3 0, 0.0 3,-1.0 -0.412 33.1-113.3 -67.6 146.0 -69.6 -6.0 -15.2 90 126 A Q H 3> S+ 0 0 99 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.860 119.0 58.9 -44.2 -38.9 -71.4 -3.7 -12.9 91 127 A S H 3> S+ 0 0 47 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.891 107.7 44.5 -63.9 -38.2 -73.8 -3.0 -15.8 92 128 A Q H <> S+ 0 0 53 -3,-1.0 4,-1.1 2,-0.2 3,-0.2 0.896 111.5 54.4 -67.6 -43.3 -74.8 -6.7 -16.0 93 129 A Q H X S+ 0 0 29 -4,-2.3 4,-2.1 1,-0.2 3,-0.4 0.879 101.5 58.7 -56.6 -41.6 -75.1 -6.9 -12.2 94 130 A K H X S+ 0 0 124 -4,-2.3 4,-2.9 1,-0.2 5,-0.3 0.861 98.8 57.8 -60.4 -42.5 -77.6 -4.0 -12.1 95 131 A K H X S+ 0 0 106 -4,-1.1 4,-1.5 -3,-0.2 -1,-0.2 0.913 108.8 46.7 -51.4 -44.4 -80.0 -5.9 -14.4 96 132 A Y H X S+ 0 0 10 -4,-1.1 4,-2.5 -3,-0.4 -2,-0.2 0.928 115.6 44.8 -63.5 -46.5 -80.1 -8.7 -11.8 97 133 A Y H X S+ 0 0 25 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.825 108.3 55.2 -72.7 -34.4 -80.6 -6.4 -8.9 98 134 A D H X S+ 0 0 69 -4,-2.9 4,-1.8 2,-0.2 -1,-0.2 0.930 113.5 42.4 -67.5 -41.3 -83.2 -4.2 -10.5 99 135 A E H X S+ 0 0 57 -4,-1.5 4,-2.2 -5,-0.3 -2,-0.2 0.935 114.3 50.4 -65.7 -47.4 -85.5 -7.2 -11.2 100 136 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.874 109.0 53.2 -55.3 -41.3 -84.8 -8.8 -7.8 101 137 A D H X S+ 0 0 61 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.912 108.7 49.1 -57.9 -50.5 -85.7 -5.4 -6.2 102 138 A Y H X S+ 0 0 118 -4,-1.8 4,-0.9 2,-0.2 -2,-0.2 0.865 110.6 51.1 -57.1 -41.5 -89.1 -5.4 -8.1 103 139 A W H >< S+ 0 0 26 -4,-2.2 3,-0.8 1,-0.2 4,-0.4 0.951 110.1 48.0 -61.8 -51.0 -89.9 -9.0 -7.0 104 140 A F H 3< S+ 0 0 10 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.739 107.4 56.6 -64.9 -24.7 -89.2 -8.3 -3.3 105 141 A R H 3< S+ 0 0 178 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.743 103.5 54.7 -78.6 -24.9 -91.4 -5.2 -3.4 106 142 A Q S << S+ 0 0 117 -4,-0.9 2,-0.3 -3,-0.8 -1,-0.2 0.454 98.4 75.5 -86.3 -5.6 -94.4 -7.1 -4.7 107 143 A Q - 0 0 24 -3,-0.4 0, 0.0 -4,-0.4 0, 0.0 -0.738 57.9-165.3-106.8 158.4 -94.3 -9.6 -1.9 108 144 A S S S+ 0 0 104 -2,-0.3 -1,-0.1 3,-0.0 -4,-0.0 0.408 78.0 68.7-118.1 2.9 -95.5 -8.9 1.7 109 145 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A T > - 0 0 34 -2,-0.3 4,-2.3 55,-0.2 53,-0.2 -0.920 27.1-124.1-122.8 155.1 -50.3 -29.5 7.5 279 318 A N H > S+ 0 0 0 51,-0.7 4,-2.9 53,-0.4 5,-0.3 0.892 111.2 61.2 -69.7 -32.9 -49.4 -28.4 4.0 280 319 A Q H > S+ 0 0 115 50,-2.5 4,-2.5 2,-0.2 5,-0.2 0.969 109.3 40.7 -51.9 -57.4 -46.4 -30.8 4.1 281 320 A S H > S+ 0 0 40 49,-0.3 4,-3.2 1,-0.2 5,-0.3 0.922 113.9 54.9 -59.0 -43.5 -48.8 -33.8 4.5 282 321 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.921 112.5 41.1 -52.5 -51.6 -51.3 -32.3 2.0 283 322 A L H X S+ 0 0 24 -4,-2.9 4,-2.9 2,-0.2 -1,-0.2 0.925 116.2 49.1 -68.3 -45.4 -48.7 -32.0 -0.8 284 323 A Q H X S+ 0 0 124 -4,-2.5 4,-2.5 -5,-0.3 5,-0.3 0.928 113.6 46.7 -59.8 -46.2 -47.1 -35.4 -0.0 285 324 A Q H X S+ 0 0 20 -4,-3.2 4,-2.4 -5,-0.2 5,-0.3 0.909 114.0 48.1 -60.4 -48.2 -50.5 -37.2 0.0 286 325 A G H X>S+ 0 0 0 -4,-2.5 5,-2.2 -5,-0.3 4,-1.6 0.945 113.0 49.5 -53.4 -52.0 -51.6 -35.5 -3.3 287 326 A D H <>S+ 0 0 25 -4,-2.9 5,-1.9 3,-0.2 -2,-0.2 0.936 122.3 29.7 -52.0 -54.7 -48.2 -36.4 -4.9 288 327 A N H <5S+ 0 0 73 -4,-2.5 -1,-0.2 3,-0.2 -2,-0.2 0.762 124.5 43.7 -81.1 -27.0 -48.3 -40.1 -3.9 289 328 A Q H <5S+ 0 0 60 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.627 134.5 3.6-105.8 -15.0 -52.0 -40.9 -3.8 290 329 A I T ><5S+ 0 0 1 -4,-1.6 3,-2.2 -5,-0.3 -82,-0.3 0.562 122.8 52.8-125.4 -62.1 -53.1 -39.1 -7.0 291 330 A c T 3 -k 208 0C 93 -2,-0.2 4,-3.1 -87,-0.2 5,-0.2 -0.771 21.9-137.2 -93.1 127.6 -52.1 -44.4 -13.1 295 334 A W H > S+ 0 0 44 -87,-3.2 4,-3.3 -2,-0.5 5,-0.3 0.818 98.4 53.0 -57.2 -43.0 -55.3 -42.9 -14.3 296 335 A D H > S+ 0 0 130 -88,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.958 116.5 38.8 -54.1 -63.1 -56.9 -46.2 -15.6 297 336 A I H > S+ 0 0 103 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.940 118.4 49.1 -52.3 -50.0 -56.3 -48.0 -12.3 298 337 A L H >X S+ 0 0 12 -4,-3.1 4,-1.0 1,-0.2 3,-0.6 0.935 113.9 44.0 -62.9 -48.6 -57.2 -45.0 -10.2 299 338 A N H 3< S+ 0 0 59 -4,-3.3 3,-0.5 -5,-0.2 -1,-0.2 0.865 106.4 66.1 -57.2 -36.4 -60.4 -44.3 -12.0 300 339 A G H 3< S+ 0 0 42 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.833 105.6 40.3 -55.9 -35.8 -60.9 -48.1 -11.8 301 340 A Q H << S+ 0 0 138 -4,-1.4 -1,-0.3 -3,-0.6 -2,-0.2 0.639 131.3 28.2 -85.3 -18.5 -61.3 -47.8 -8.0 302 341 A Y < + 0 0 82 -4,-1.0 3,-0.4 -3,-0.5 -2,-0.2 -0.263 66.9 146.7-137.9 51.5 -63.3 -44.7 -8.2 303 342 A P S S+ 0 0 77 0, 0.0 2,-0.6 0, 0.0 -3,-0.1 0.794 77.2 50.6 -68.0 -20.7 -65.2 -44.8 -11.5 304 343 A D S S+ 0 0 161 -3,-0.1 2,-0.3 -5,-0.1 -5,-0.0 -0.749 81.6 104.1-116.0 81.1 -68.1 -42.9 -9.9 305 344 A D - 0 0 41 -2,-0.6 4,-0.3 -3,-0.4 139,-0.1 -0.919 57.4-147.0-154.2 133.1 -66.5 -39.9 -8.1 306 345 A E S S+ 0 0 123 -2,-0.3 139,-0.1 1,-0.2 138,-0.1 0.757 86.1 22.2 -88.6 -26.6 -66.9 -36.4 -9.6 307 346 A Y S > S+ 0 0 34 1,-0.1 3,-2.4 2,-0.1 4,-0.3 0.397 83.3 107.1-123.8 7.5 -63.7 -34.5 -8.8 308 347 A L G > S+ 0 0 2 1,-0.3 3,-2.3 2,-0.2 4,-0.3 0.878 75.5 64.5 -39.9 -49.1 -61.2 -37.2 -8.1 309 348 A Y G 3 S+ 0 0 29 1,-0.3 -102,-0.3 -4,-0.3 3,-0.3 0.710 103.1 48.5 -49.7 -24.7 -59.6 -36.2 -11.5 310 349 A Q G <> S+ 0 0 17 -3,-2.4 4,-2.1 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-59.3 0.9 -38.8 628 312 B E S > S+ 0 0 122 3,-0.4 3,-1.4 -2,-0.3 -2,-0.0 -0.786 71.0 18.4-110.0 158.1 -59.4 1.0 -42.6 629 313 B N T 3 S- 0 0 130 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.650 118.9 -74.5 61.1 19.7 -59.2 -1.8 -45.1 630 314 B S T 3 S+ 0 0 40 1,-0.2 61,-2.5 -3,-0.2 2,-0.3 0.836 106.2 108.6 62.2 35.1 -60.1 -4.6 -42.6 631 315 B E E < +V 690 0F 61 -3,-1.4 -3,-0.4 59,-0.2 2,-0.3 -0.989 41.2 176.6-143.5 155.0 -56.7 -4.5 -41.1 632 316 B L E -V 689 0F 5 57,-2.3 57,-2.8 -2,-0.3 2,-0.3 -0.887 18.6-138.9-141.9 171.0 -54.9 -3.4 -38.0 633 317 B T > - 0 0 32 -2,-0.3 4,-2.2 55,-0.2 5,-0.1 -0.967 25.6-123.6-130.3 153.5 -51.5 -3.3 -36.4 634 318 B N H > S+ 0 0 0 53,-0.5 4,-2.3 50,-0.4 5,-0.3 0.907 110.4 56.1 -63.0 -37.4 -50.7 -4.0 -32.8 635 319 B Q H > S+ 0 0 90 50,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.931 111.3 43.3 -63.2 -41.1 -49.1 -0.6 -32.3 636 320 B S H > S+ 0 0 43 49,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.867 111.8 54.4 -72.7 -35.4 -52.1 1.3 -33.5 637 321 B L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.899 112.0 43.1 -58.7 -44.9 -54.5 -1.0 -31.5 638 322 B L H X S+ 0 0 21 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.795 113.8 50.9 -80.0 -30.0 -52.7 -0.3 -28.2 639 323 B Q H X S+ 0 0 123 -4,-1.7 4,-2.8 -5,-0.3 -2,-0.2 0.948 114.0 43.7 -69.4 -47.1 -52.3 3.4 -28.8 640 324 B Q H X S+ 0 0 28 -4,-2.3 4,-4.8 2,-0.2 5,-0.4 0.941 113.5 52.0 -62.8 -47.2 -56.0 3.9 -29.6 641 325 B G H X>S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 5,-1.5 0.918 112.9 44.7 -51.3 -49.9 -57.0 1.7 -26.7 642 326 B D H <>S+ 0 0 25 -4,-2.0 5,-2.1 3,-0.2 -1,-0.2 0.905 121.8 39.7 -64.6 -42.4 -54.9 3.8 -24.4 643 327 B N H <5S+ 0 0 82 -4,-2.8 -2,-0.2 3,-0.2 -3,-0.2 0.933 121.2 38.9 -71.3 -48.8 -56.2 7.0 -25.9 644 328 B Q H <5S+ 0 0 74 -4,-4.8 -3,-0.2 -5,-0.2 -2,-0.2 0.852 135.7 2.4 -73.7 -35.9 -59.9 6.1 -26.4 645 329 B I T ><5S+ 0 0 1 -4,-2.1 3,-2.5 -5,-0.4 -82,-0.4 0.802 120.6 53.2-121.5 -69.0 -60.6 4.1 -23.2 646 330 B f T 3 -w 563 0G 83 -2,-0.3 4,-1.9 -87,-0.2 5,-0.2 -0.527 28.8-139.1 -73.7 141.5 -63.3 9.1 -17.6 650 334 B W H > S+ 0 0 12 -87,-2.1 4,-3.3 -2,-0.2 5,-0.3 0.977 95.5 47.7 -72.0 -58.1 -65.7 6.2 -17.1 651 335 B D H > S+ 0 0 123 1,-0.2 4,-2.7 -88,-0.2 5,-0.2 0.882 114.9 49.0 -47.5 -48.1 -69.0 7.9 -16.5 652 336 B I H > S+ 0 0 100 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.927 115.5 41.5 -55.8 -53.8 -68.5 10.2 -19.5 653 337 B L H X S+ 0 0 5 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.871 114.5 53.0 -67.4 -37.5 -67.5 7.4 -21.8 654 338 B N H < S+ 0 0 66 -4,-3.3 3,-0.4 1,-0.2 -2,-0.2 0.925 111.5 45.9 -62.0 -48.4 -70.3 5.1 -20.4 655 339 B G H < S+ 0 0 59 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.772 109.6 57.5 -64.5 -25.1 -72.9 7.8 -21.0 656 340 B Q H < S+ 0 0 118 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.795 114.0 34.2 -82.3 -26.6 -71.5 8.4 -24.5 657 341 B Y >< + 0 0 58 -4,-1.4 3,-1.6 -3,-0.4 -1,-0.3 -0.598 65.7 166.0-130.4 69.9 -72.0 4.8 -25.7 658 342 B P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.761 76.2 51.6 -52.1 -33.8 -75.2 3.5 -24.0 659 343 B D T 3 S+ 0 0 146 1,-0.1 2,-0.9 2,-0.0 -2,-0.0 0.382 85.8 93.9 -90.7 1.0 -75.5 0.5 -26.4 660 344 B D < + 0 0 26 -3,-1.6 3,-0.3 -6,-0.2 4,-0.3 -0.788 39.2 169.9-104.2 100.4 -72.0 -0.9 -25.9 661 345 B E S S+ 0 0 137 -2,-0.9 -1,-0.1 1,-0.2 -569,-0.1 0.512 80.9 52.5 -86.2 -5.8 -71.8 -3.6 -23.2 662 346 B Y S > S+ 0 0 30 1,-0.1 3,-2.4 2,-0.1 4,-0.3 0.583 83.5 92.9 -93.2 -17.3 -68.2 -4.6 -24.0 663 347 B L G > S+ 0 0 2 -3,-0.3 3,-1.8 1,-0.3 4,-0.4 0.807 72.0 66.5 -47.3 -42.6 -66.9 -1.1 -23.8 664 348 B Y G 3 S+ 0 0 29 -4,-0.3 -102,-0.4 1,-0.3 -1,-0.3 0.762 106.9 42.5 -52.9 -27.1 -65.9 -1.4 -20.1 665 349 B Q G <> S+ 0 0 18 -3,-2.4 4,-3.7 1,-0.1 -1,-0.3 0.343 80.9 100.5-107.3 10.2 -63.3 -3.9 -21.1 666 350 B Y H <> S+ 0 0 14 -3,-1.8 4,-1.8 -4,-0.3 5,-0.2 0.829 82.5 53.5 -63.1 -33.5 -61.8 -2.3 -24.3 667 351 B f H > S+ 0 0 0 -4,-0.4 4,-1.4 -3,-0.2 -1,-0.2 0.955 116.2 40.4 -60.1 -50.9 -58.8 -0.9 -22.4 668 352 B L H > S+ 0 0 0 -108,-0.7 4,-2.4 -4,-0.2 -2,-0.2 0.934 114.3 52.6 -59.3 -51.2 -58.2 -4.5 -21.1 669 353 B L H X S+ 0 0 6 -4,-3.7 4,-2.2 1,-0.2 -1,-0.2 0.823 109.1 47.3 -63.0 -35.1 -59.0 -6.2 -24.5 670 354 B S H X S+ 0 0 0 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.868 113.8 47.9 -73.8 -36.9 -56.6 -4.1 -26.6 671 355 B S H X S+ 0 0 0 -4,-1.4 4,-2.4 -5,-0.2 -2,-0.2 0.850 113.7 49.5 -66.0 -39.0 -53.7 -4.6 -24.1 672 356 B Y H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.886 107.9 50.9 -68.5 -45.9 -54.5 -8.3 -24.1 673 357 B Y H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.866 114.4 45.5 -61.9 -35.3 -54.5 -8.7 -27.9 674 358 B Y H X>S+ 0 0 27 -4,-1.4 4,-3.2 2,-0.2 5,-1.0 0.924 111.6 51.4 -71.6 -49.2 -51.2 -6.9 -28.0 675 359 B A H <>S+ 0 0 0 -4,-2.4 5,-2.0 3,-0.2 -2,-0.2 0.915 116.3 42.4 -48.4 -48.5 -49.7 -9.0 -25.1 676 360 B L H <>S+ 0 0 0 -4,-2.7 5,-2.9 3,-0.2 6,-0.2 0.973 123.6 34.0 -68.9 -54.0 -50.9 -12.2 -27.0 677 361 B M H <5S+ 0 0 0 -4,-2.5 6,-2.0 3,-0.2 5,-0.2 0.869 131.3 27.4 -71.0 -40.1 -49.8 -11.3 -30.5 678 362 B V T X5S+ 0 0 19 -4,-3.2 4,-0.7 -5,-0.2 -3,-0.2 0.945 131.8 26.9 -90.3 -63.5 -46.6 -9.2 -29.7 679 363 B D T 4 - 0 0 95 1,-0.1 3,-2.0 2,-0.1 -50,-0.4 -0.397 22.7-131.4 -52.5 126.7 -43.8 -7.0 -35.0 685 369 B P T 3 S+ 0 0 32 0, 0.0 -50,-2.5 0, 0.0 -49,-0.4 0.804 110.7 50.1 -51.4 -29.1 -45.9 -4.2 -33.5 686 370 B N T 3 S+ 0 0 99 -52,-0.2 2,-0.1 -53,-0.1 -2,-0.1 0.452 87.1 112.7 -88.9 -3.3 -45.8 -2.6 -37.0 687 371 B Q S < S- 0 0 73 -3,-2.0 -53,-0.5 1,-0.1 2,-0.3 -0.416 70.8-112.4 -76.7 142.9 -46.9 -5.7 -38.9 688 372 B T - 0 0 48 -55,-0.1 -78,-0.5 -2,-0.1 2,-0.5 -0.612 27.5-169.0 -77.4 131.8 -50.3 -5.9 -40.6 689 373 B I E -uV 610 632F 0 -57,-2.8 -57,-2.3 -2,-0.3 2,-0.3 -0.990 13.4-144.2-117.7 121.3 -53.0 -8.2 -39.3 690 374 B H E -uV 611 631F 37 -80,-2.9 -78,-0.7 -2,-0.5 2,-0.3 -0.657 16.2-162.5 -80.4 137.8 -56.1 -8.8 -41.5 691 375 B Y E -u 612 0F 17 -61,-2.5 -78,-0.2 -2,-0.3 -81,-0.0 -0.901 20.2-120.0-119.3 151.5 -59.3 -9.2 -39.5 692 376 B I 0 0 12 -80,-1.4 -78,-0.2 -2,-0.3 -75,-0.1 -0.838 360.0 360.0 -93.9 118.6 -62.6 -10.7 -40.8 693 377 B P 0 0 78 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.799 360.0 360.0 -89.7 360.0 -65.4 -8.2 -40.7 694 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 695 380 B Q 0 0 154 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 64.0 -69.4 -11.9 -41.8 696 381 B N + 0 0 171 2,-0.0 2,-0.5 -305,-0.0 -304,-0.2 0.344 360.0 89.1 -75.7 10.3 -70.1 -14.6 -44.4 697 382 B L + 0 0 9 -4,-0.1 2,-0.3 3,-0.0 -213,-0.1 -0.941 47.0 162.9-120.5 129.0 -67.2 -16.6 -42.9 698 383 B D > - 0 0 30 -2,-0.5 3,-1.2 -215,-0.1 4,-0.4 -0.970 45.7-120.7-136.4 152.2 -67.3 -19.1 -40.0 699 384 B W T > S+ 0 0 14 -2,-0.3 3,-1.2 1,-0.2 4,-0.3 0.739 106.5 73.0 -62.7 -21.3 -64.8 -21.8 -38.9 700 385 B T T >> S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 4,-1.3 0.778 79.6 69.0 -71.3 -27.1 -67.6 -24.4 -39.4 701 386 B I H <> S+ 0 0 9 -3,-1.2 4,-1.9 1,-0.2 -1,-0.3 0.833 92.5 64.8 -53.0 -29.9 -67.2 -24.2 -43.2 702 387 B G H <> S+ 0 0 0 -3,-1.2 4,-2.3 -4,-0.4 -1,-0.2 0.760 96.9 53.4 -63.2 -25.7 -63.9 -25.9 -42.4 703 388 B V H <> S+ 0 0 3 -3,-1.6 4,-1.1 -4,-0.3 -1,-0.2 0.880 104.8 53.9 -75.6 -42.8 -65.8 -29.0 -41.1 704 389 B V H < S+ 0 0 1 -4,-1.3 -2,-0.2 1,-0.2 3,-0.2 0.952 117.0 39.3 -50.6 -52.8 -67.7 -29.2 -44.4 705 390 B L H < S+ 0 0 15 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.953 104.4 64.8 -62.5 -54.6 -64.3 -29.2 -46.2 706 391 B H H < 0 0 92 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.705 360.0 360.0 -56.9 -38.6 -62.2 -31.4 -43.9 707 392 B R < 0 0 154 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.1 0.733 360.0 360.0 -41.8 360.0 -64.0 -34.8 -44.3