==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 02-JUL-03 1PWX . COMPND 2 MOLECULE: HALOHYDRIN DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR R.M.DE JONG,J.J.W.TIESINGA,H.J.ROZEBOOM,K.H.KALK,L.TANG,D.B. . 1008 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31283.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 750 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 73 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 125 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 342 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 29 2.9 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 1 9 8 2 1 0 0 1 2 0 0 2 2 0 0 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 6 2 7 11 5 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 4 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 2 A S 0 0 69 0, 0.0 25,-1.5 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 157.0 7.6 80.5 29.1 2 3 A T E -a 26 0A 10 23,-0.2 72,-1.9 67,-0.1 71,-1.6 -0.803 360.0-166.4 -90.8 116.3 10.6 79.3 31.1 3 4 A A E -ab 27 74A 0 23,-1.9 25,-2.6 -2,-0.7 2,-0.4 -0.595 15.5-146.6-103.2 161.4 13.7 79.7 29.0 4 5 A I E -ab 28 75A 2 70,-1.7 72,-3.2 -2,-0.2 2,-0.6 -0.914 12.8-177.3-131.7 107.5 17.4 78.5 29.4 5 6 A V E > -ab 29 76A 0 23,-2.1 25,-1.8 -2,-0.4 3,-0.5 -0.916 14.1-154.1-106.4 118.7 20.3 80.6 28.2 6 7 A T E 3 S+a 30 0A 2 70,-1.8 72,-0.2 -2,-0.6 25,-0.2 -0.710 77.3 11.9 -91.4 142.6 23.7 78.9 28.5 7 8 A N T > S+ 0 0 26 23,-1.2 3,-1.9 -2,-0.3 6,-0.5 0.943 73.7 176.0 56.3 50.2 26.9 81.0 28.9 8 9 A V T < S+ 0 0 0 22,-1.8 6,-0.2 -3,-0.5 23,-0.1 0.628 72.7 62.2 -61.4 -13.7 24.7 84.1 29.4 9 10 A K T 3 S+ 0 0 78 21,-0.2 -1,-0.3 4,-0.2 2,-0.2 0.664 106.8 42.3 -86.7 -16.3 27.9 86.0 30.0 10 11 A H S X S- 0 0 42 -3,-1.9 3,-3.3 68,-0.1 4,-0.3 -0.724 104.2 -10.8-129.0 174.8 29.3 85.5 26.5 11 12 A F T 3 S- 0 0 8 173,-1.4 4,-0.3 1,-0.3 3,-0.1 -0.073 129.2 -12.5 40.6-114.4 28.7 85.3 22.8 12 13 A G T 3> S+ 0 0 0 67,-0.2 4,-2.5 1,-0.1 -1,-0.3 0.372 113.4 97.1 -97.4 7.7 24.9 85.4 22.3 13 14 A G H <> S+ 0 0 0 -3,-3.3 4,-1.8 -6,-0.5 5,-0.4 0.976 84.8 40.2 -58.0 -65.7 24.0 84.8 26.0 14 15 A M H > S+ 0 0 24 -4,-0.3 4,-1.1 -7,-0.3 -1,-0.2 0.772 117.2 52.6 -57.7 -27.6 23.4 88.3 27.3 15 16 A G H > S+ 0 0 4 -4,-0.3 4,-1.2 -5,-0.2 -1,-0.2 0.956 115.3 37.4 -73.7 -51.6 21.6 89.2 24.1 16 17 A S H >X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 3,-0.9 0.998 119.7 45.1 -59.6 -71.4 19.2 86.3 24.1 17 18 A A H 3X S+ 0 0 0 -4,-1.8 4,-2.9 1,-0.3 5,-0.3 0.811 112.1 50.0 -41.9 -50.4 18.5 86.1 27.8 18 19 A L H 3X S+ 0 0 55 -4,-1.1 4,-0.7 -5,-0.4 -1,-0.3 0.857 120.1 37.2 -64.1 -34.3 18.0 89.8 28.4 19 20 A R H S+ 0 0 0 -4,-1.9 5,-1.6 2,-0.2 -2,-0.2 0.859 112.7 39.6 -80.1 -39.1 14.1 86.6 26.4 21 22 A S H ><5S+ 0 0 20 -4,-2.9 3,-1.2 -5,-0.3 -2,-0.2 0.791 111.2 62.4 -76.4 -26.4 13.3 88.0 29.9 22 23 A E H 3<5S+ 0 0 61 -4,-0.7 -2,-0.2 -5,-0.3 -1,-0.2 0.831 101.6 49.7 -64.8 -35.5 12.4 91.2 28.0 23 24 A A T 3<5S- 0 0 54 -4,-1.1 -1,-0.3 -3,-0.1 -2,-0.2 0.183 132.9 -85.1 -90.0 13.2 9.6 89.4 26.1 24 25 A G T < 5S+ 0 0 66 -3,-1.2 -3,-0.2 1,-0.3 -2,-0.1 0.086 81.8 135.0 111.5 -27.4 8.1 87.9 29.3 25 26 A H < - 0 0 18 -5,-1.6 2,-1.0 -6,-0.1 -1,-0.3 -0.136 58.8-123.9 -61.9 150.2 10.1 84.7 29.9 26 27 A T E -a 2 0A 54 -25,-1.5 -23,-1.9 43,-0.1 2,-0.8 -0.847 37.8-154.0 -90.7 106.0 11.5 83.4 33.3 27 28 A V E -ac 3 50A 0 -2,-1.0 24,-2.9 22,-0.7 2,-0.3 -0.773 9.7-160.6 -95.1 107.1 15.1 83.1 32.0 28 29 A A E -ac 4 51A 2 -25,-2.6 -23,-2.1 -2,-0.8 2,-0.5 -0.616 18.0-146.5 -78.4 141.6 17.2 80.6 33.9 29 30 A C E -ac 5 52A 0 22,-2.4 24,-2.6 -2,-0.3 2,-0.3 -0.900 16.4-171.3-128.0 111.1 20.9 81.4 33.3 30 31 A H E +a 6 0A 12 -25,-1.8 -22,-1.8 -2,-0.5 -23,-1.2 -0.709 17.3 153.7 -93.1 143.6 23.8 78.9 33.1 31 32 A D > - 0 0 2 22,-0.4 3,-1.8 -2,-0.3 -2,-0.0 -0.912 48.8-123.8-165.1 139.1 27.4 80.1 33.0 32 33 A E G > S+ 0 0 56 -2,-0.3 3,-1.0 1,-0.3 4,-0.2 0.739 110.9 63.6 -61.5 -23.1 30.6 78.3 34.0 33 34 A S G > S+ 0 0 27 1,-0.2 3,-1.0 2,-0.1 6,-0.4 0.687 88.0 71.6 -75.3 -14.8 31.4 81.2 36.4 34 35 A F G < S+ 0 0 1 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.249 71.6 85.2 -85.2 13.7 28.2 80.4 38.3 35 36 A K G < S+ 0 0 50 -3,-1.0 2,-0.6 1,-0.1 -1,-0.2 0.797 80.0 75.0 -78.7 -30.6 29.9 77.2 39.7 36 37 A Q S <> S- 0 0 104 -3,-1.0 4,-1.9 -4,-0.2 3,-0.4 -0.740 84.7-140.3 -84.9 117.2 31.3 79.6 42.4 37 38 A K T 4 S+ 0 0 84 -2,-0.6 4,-0.5 1,-0.2 -1,-0.2 0.775 103.4 61.4 -45.3 -28.1 28.6 80.6 44.9 38 39 A D T >> S+ 0 0 63 2,-0.2 3,-1.0 1,-0.2 4,-1.0 0.970 104.8 40.8 -63.4 -61.3 30.3 84.0 44.6 39 40 A E H 3> S+ 0 0 72 -3,-0.4 4,-1.7 -6,-0.4 3,-0.4 0.852 104.7 63.8 -60.2 -42.3 29.7 84.6 40.9 40 41 A L H 3X S+ 0 0 37 -4,-1.9 4,-0.5 -7,-0.3 -1,-0.3 0.744 110.7 43.0 -56.5 -21.6 26.1 83.3 40.7 41 42 A E H <> S+ 0 0 143 -3,-1.0 4,-1.3 -4,-0.5 -1,-0.3 0.700 106.1 60.1 -96.0 -24.7 25.4 86.2 43.1 42 43 A A H >X S+ 0 0 51 -4,-1.0 4,-1.1 -3,-0.4 3,-0.6 0.989 110.8 39.3 -65.3 -58.6 27.5 88.9 41.3 43 44 A F H 3X S+ 0 0 13 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.830 110.2 60.9 -57.8 -39.6 25.6 88.7 38.0 44 45 A A H 3< S+ 0 0 31 -4,-0.5 -1,-0.2 -5,-0.4 6,-0.2 0.867 101.4 53.2 -58.7 -38.5 22.2 88.3 39.8 45 46 A E H << S+ 0 0 85 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.874 108.9 50.7 -65.3 -35.8 22.7 91.7 41.4 46 47 A T H < S+ 0 0 89 -4,-1.1 -2,-0.2 1,-0.2 -1,-0.2 0.842 122.3 29.8 -70.8 -34.7 23.3 93.1 38.0 47 48 A Y >< + 0 0 65 -4,-1.9 3,-0.9 1,-0.1 -1,-0.2 -0.826 56.6 174.9-135.8 99.2 20.1 91.6 36.5 48 49 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.519 81.6 62.7 -75.7 -9.8 17.0 90.9 38.7 49 50 A Q T 3 S+ 0 0 85 -23,-0.0 -22,-0.7 -5,-0.0 2,-0.3 0.523 97.1 75.1 -91.3 -7.2 14.8 89.7 35.8 50 51 A L E < -c 27 0A 4 -3,-0.9 -22,-0.2 -6,-0.2 -3,-0.1 -0.713 69.9-147.4-103.7 154.7 17.2 86.8 35.3 51 52 A K E -c 28 0A 84 -24,-2.9 -22,-2.4 -2,-0.3 2,-0.1 -0.773 16.5-154.8-126.9 88.6 17.6 83.6 37.4 52 53 A P E -c 29 0A 19 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.347 8.3-153.7 -63.6 131.5 21.3 82.4 37.4 53 54 A M - 0 0 19 -24,-2.6 -22,-0.4 2,-0.1 -19,-0.1 -0.777 16.8-151.8-108.3 152.5 21.8 78.7 38.1 54 55 A S + 0 0 58 -2,-0.3 2,-0.1 -24,-0.1 -1,-0.1 0.686 64.5 111.1 -91.8 -23.3 24.9 77.0 39.6 55 56 A E + 0 0 61 1,-0.2 -24,-0.2 5,-0.1 -2,-0.1 -0.317 39.2 177.8 -58.6 123.6 24.2 73.7 37.7 56 57 A Q + 0 0 49 -2,-0.1 -1,-0.2 -26,-0.1 -24,-0.1 0.819 52.6 88.4 -93.9 -38.1 26.9 73.1 35.0 57 58 A E S > S- 0 0 114 1,-0.1 4,-3.1 4,-0.1 5,-0.3 -0.361 75.7-127.8 -72.2 140.5 25.6 69.7 33.8 58 59 A P H > S+ 0 0 18 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.893 107.4 35.0 -48.4 -56.8 23.1 69.1 31.0 59 60 A A H > S+ 0 0 62 2,-0.2 4,-2.7 1,-0.2 5,-0.1 0.910 120.4 48.3 -70.8 -41.2 20.7 66.8 32.9 60 61 A E H > S+ 0 0 47 2,-0.2 4,-3.0 3,-0.2 -1,-0.2 0.870 113.3 49.2 -65.3 -39.2 21.2 68.4 36.3 61 62 A L H X S+ 0 0 2 -4,-3.1 4,-3.0 2,-0.2 5,-0.4 0.995 114.6 41.7 -63.6 -63.9 20.6 71.9 34.8 62 63 A I H X S+ 0 0 2 -4,-2.1 4,-1.9 -5,-0.3 -2,-0.2 0.893 116.3 52.5 -51.4 -39.7 17.5 70.9 33.0 63 64 A E H X S+ 0 0 56 -4,-2.7 4,-2.4 -5,-0.2 -1,-0.3 0.929 110.8 47.6 -60.4 -45.0 16.5 69.0 36.1 64 65 A A H X S+ 0 0 15 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.927 111.4 47.5 -63.6 -48.9 17.1 72.1 38.2 65 66 A V H X S+ 0 0 0 -4,-3.0 4,-2.7 2,-0.2 6,-0.3 0.835 111.8 53.9 -64.0 -28.5 15.1 74.5 35.9 66 67 A T H X S+ 0 0 47 -4,-1.9 4,-1.0 -5,-0.4 -2,-0.2 0.952 115.6 36.6 -68.5 -48.0 12.3 71.9 36.0 67 68 A S H < S+ 0 0 114 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.687 122.7 48.4 -76.5 -19.2 12.2 71.8 39.8 68 69 A A H < S+ 0 0 44 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.837 127.7 13.8 -91.3 -37.8 12.9 75.5 39.9 69 70 A Y H < S- 0 0 77 -4,-2.7 2,-0.9 -5,-0.2 -2,-0.2 0.123 103.5 -97.9-133.3 28.9 10.4 76.9 37.4 70 71 A G S < S- 0 0 60 -4,-1.0 2,-0.3 2,-0.1 -4,-0.1 -0.355 89.1 -19.4 93.1 -54.5 7.8 74.3 36.5 71 72 A Q - 0 0 73 -2,-0.9 2,-0.5 -6,-0.3 -2,-0.1 -0.880 66.5 -97.8-164.2-171.4 9.3 73.1 33.2 72 73 A V + 0 0 1 -2,-0.3 -69,-0.1 1,-0.1 3,-0.1 -0.893 40.5 165.2-128.9 98.9 11.8 74.0 30.5 73 74 A D + 0 0 23 -71,-1.6 52,-2.0 -2,-0.5 2,-0.4 0.865 65.5 29.2 -82.3 -41.2 9.9 75.5 27.6 74 75 A V E -bd 3 125A 1 -72,-1.9 -70,-1.7 50,-0.2 2,-0.5 -0.982 61.8-165.2-129.8 132.0 12.7 77.1 25.6 75 76 A L E -bd 4 126A 1 50,-2.4 52,-3.3 -2,-0.4 2,-0.7 -0.955 3.9-172.8-118.1 122.1 16.4 76.1 25.3 76 77 A V E -bd 5 127A 0 -72,-3.2 2,-2.1 -2,-0.5 -70,-1.8 -0.888 9.4-162.6-112.9 95.0 19.0 78.5 23.9 77 78 A S E - d 0 128A 0 50,-2.5 2,-2.2 -2,-0.7 52,-2.2 -0.558 11.7-176.4 -79.3 75.6 22.2 76.4 23.7 78 79 A N - 0 0 0 -2,-2.1 -65,-0.2 -72,-0.2 -68,-0.1 -0.465 15.3-170.8 -76.1 71.1 24.4 79.5 23.3 79 80 A D - 0 0 6 -2,-2.2 2,-0.3 50,-0.5 -67,-0.2 -0.302 9.5-178.4 -73.3 148.8 27.6 77.6 22.9 80 81 A I + 0 0 20 -69,-0.1 2,-0.3 -2,-0.0 104,-0.0 -0.908 9.7 171.5-140.8 167.5 31.1 79.0 22.8 81 82 A F - 0 0 47 -2,-0.3 104,-0.1 21,-0.1 18,-0.0 -0.934 30.7-134.9-173.0 148.3 34.8 78.0 22.4 82 83 A A + 0 0 71 -2,-0.3 102,-0.0 1,-0.1 17,-0.0 -0.679 42.4 164.9-114.3 75.9 38.3 79.6 22.1 83 84 A P - 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.789 27.0-123.0 -58.0-125.0 39.7 77.6 19.2 84 85 A E - 0 0 104 2,-0.1 2,-0.9 56,-0.1 60,-0.2 -0.880 15.8-106.6 176.2 156.2 42.8 78.7 17.2 85 86 A F + 0 0 46 -2,-0.3 56,-0.2 56,-0.1 55,-0.1 -0.873 59.9 153.3 -99.2 97.4 43.9 79.5 13.7 86 87 A Q - 0 0 47 -2,-0.9 56,-0.4 54,-0.4 2,-0.3 -0.955 49.2-114.4-131.0 147.4 46.1 76.4 13.0 87 88 A P >> - 0 0 21 0, 0.0 3,-4.6 0, 0.0 4,-0.5 -0.638 48.1-100.9 -77.9 138.5 47.1 74.5 9.8 88 89 A I G >4 S+ 0 0 0 1,-0.3 3,-1.1 -2,-0.3 277,-0.1 0.736 124.1 46.4 -26.3 -52.3 45.6 71.0 9.9 89 90 A D G 34 S+ 0 0 20 1,-0.2 -1,-0.3 275,-0.1 280,-0.1 0.586 104.0 65.1 -76.1 -5.9 48.8 69.4 11.0 90 91 A K G <4 S+ 0 0 107 -3,-4.6 2,-0.3 2,-0.1 -1,-0.2 0.443 86.9 80.8 -93.8 -2.9 49.4 72.1 13.7 91 92 A Y S << S- 0 0 6 -3,-1.1 2,-0.2 -4,-0.5 -7,-0.0 -0.704 82.4-124.6 -96.5 156.2 46.3 71.1 15.7 92 93 A A >> - 0 0 45 -2,-0.3 4,-0.8 1,-0.1 3,-0.5 -0.623 22.5-118.6 -91.5 159.7 46.5 68.2 18.1 93 94 A V H 3> S+ 0 0 35 1,-0.2 4,-1.3 -2,-0.2 -1,-0.1 0.719 119.7 62.9 -70.4 -14.9 43.9 65.5 17.6 94 95 A E H 3> S+ 0 0 60 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.812 94.5 60.6 -72.3 -34.5 43.0 66.5 21.1 95 96 A D H <> S+ 0 0 59 -3,-0.5 4,-1.3 1,-0.2 -1,-0.2 0.815 103.6 47.7 -62.9 -36.7 42.1 70.0 19.8 96 97 A Y H X S+ 0 0 0 -4,-0.8 4,-2.2 2,-0.2 -1,-0.2 0.892 109.0 55.9 -73.9 -39.1 39.5 68.7 17.5 97 98 A R H >X S+ 0 0 108 -4,-1.3 4,-2.7 1,-0.2 3,-0.7 0.974 109.1 44.6 -52.8 -63.8 38.0 66.6 20.3 98 99 A G H 3X S+ 0 0 30 -4,-2.3 4,-1.7 1,-0.3 -1,-0.2 0.825 110.5 55.6 -52.1 -36.7 37.5 69.6 22.6 99 100 A A H 3X S+ 0 0 0 -4,-1.3 4,-1.2 1,-0.2 5,-0.5 0.881 112.8 42.3 -64.3 -38.6 36.1 71.6 19.7 100 101 A V H S+ 0 0 5 -4,-2.2 5,-3.9 -3,-0.7 4,-0.8 0.824 112.6 52.0 -76.6 -34.5 33.5 68.9 19.1 101 102 A E H <>S+ 0 0 90 -4,-2.7 5,-0.9 3,-0.2 -2,-0.2 0.777 119.2 40.6 -72.7 -25.4 32.8 68.5 22.9 102 103 A A H X5S+ 0 0 19 -4,-1.7 4,-1.0 -5,-0.3 -2,-0.2 0.893 127.0 22.6 -81.0 -89.4 32.3 72.2 22.9 103 104 A L H <5S+ 0 0 0 -4,-1.2 -3,-0.2 1,-0.2 -2,-0.1 0.609 139.6 23.3 -54.9 -19.7 30.4 73.4 19.9 104 105 A Q T X5S+ 0 0 0 -4,-0.8 4,-1.4 -5,-0.5 -3,-0.2 0.805 118.1 45.0-116.5 -55.4 28.9 70.0 19.2 105 106 A I H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.897 117.0 45.4 -51.5 -37.1 24.3 71.4 22.6 108 109 A F H X S+ 0 0 0 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.878 107.5 56.9 -71.6 -38.0 23.4 67.7 22.0 109 110 A A H < S+ 0 0 12 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.818 111.1 45.2 -63.1 -29.1 24.0 66.9 25.7 110 111 A L H >X S+ 0 0 1 -4,-2.2 3,-1.2 2,-0.2 4,-1.1 0.933 112.4 47.7 -78.9 -49.1 21.4 69.5 26.5 111 112 A V H 3X S+ 0 0 0 -4,-2.1 4,-3.2 1,-0.3 3,-0.5 0.876 107.8 57.8 -57.7 -41.6 18.8 68.4 23.9 112 113 A N H 3< S+ 0 0 36 -4,-2.6 -1,-0.3 1,-0.2 4,-0.2 0.670 112.0 41.5 -64.4 -18.5 19.2 64.8 25.0 113 114 A A H <4 S+ 0 0 27 -3,-1.2 4,-0.3 -4,-0.3 -1,-0.2 0.556 123.0 35.5-106.2 -13.8 18.2 65.8 28.5 114 115 A V H X S+ 0 0 1 -4,-1.1 4,-1.5 -3,-0.5 -2,-0.2 0.717 98.6 76.9-109.1 -31.7 15.4 68.1 27.8 115 116 A A H X S+ 0 0 0 -4,-3.2 4,-1.9 -5,-0.3 3,-0.3 0.856 91.0 59.6 -47.1 -42.5 13.9 66.5 24.7 116 117 A S H >> S+ 0 0 47 -5,-0.2 4,-0.8 1,-0.2 3,-0.5 0.968 106.2 42.3 -53.3 -63.7 12.3 63.9 26.9 117 118 A Q H 3> S+ 0 0 42 -4,-0.3 4,-0.9 1,-0.2 -1,-0.2 0.700 113.3 55.7 -60.1 -19.5 10.1 66.3 29.0 118 119 A M H 3X>S+ 0 0 1 -4,-1.5 4,-1.8 -3,-0.3 5,-1.3 0.876 95.1 62.8 -80.2 -40.0 9.1 68.3 25.9 119 120 A K H <<5S+ 0 0 22 -4,-1.9 -1,-0.2 -3,-0.5 -2,-0.2 0.774 101.0 54.6 -57.8 -28.1 7.7 65.5 23.8 120 121 A K H <5S+ 0 0 165 -4,-0.8 -1,-0.2 1,-0.2 -2,-0.2 0.963 109.5 43.7 -71.3 -51.9 5.0 64.9 26.5 121 122 A R H <5S- 0 0 61 -4,-0.9 -2,-0.2 2,-0.2 -1,-0.2 0.807 101.3-137.2 -61.5 -26.9 3.6 68.5 26.5 122 123 A K T <5S+ 0 0 122 -4,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.863 72.9 95.1 65.9 39.5 3.9 68.4 22.7 123 124 A S < + 0 0 44 -5,-1.3 -1,-0.3 44,-0.1 2,-0.2 -0.981 41.4 91.0-153.9 155.9 5.3 71.9 23.0 124 125 A G - 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0 0 15 0, 0.0 3,-2.7 0, 0.0 4,-0.8 -0.304 50.8-102.4 -52.9 147.7 14.5 59.5 18.9 341 89 B I G >4 S+ 0 0 0 1,-0.3 3,-1.1 2,-0.2 -225,-0.1 0.846 120.1 55.2 -41.9 -49.0 16.8 62.1 20.5 342 90 B D G 34 S+ 0 0 44 1,-0.2 -1,-0.3 -227,-0.1 -226,-0.0 0.425 105.6 53.3 -70.9 3.5 15.7 61.3 24.1 343 91 B K G <4 S+ 0 0 98 -3,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.573 92.5 81.2-111.7 -13.5 16.5 57.6 23.7 344 92 B Y S << S- 0 0 21 -3,-1.1 2,-0.3 -4,-0.8 3,-0.0 0.272 74.3-129.3 -67.6-154.9 20.1 57.9 22.5 345 93 B A > - 0 0 40 1,-0.1 4,-1.4 0, 0.0 3,-0.3 -0.934 20.8-111.4-154.5 159.3 23.0 58.4 24.9 346 94 B V H > S+ 0 0 36 -2,-0.3 4,-2.7 1,-0.2 5,-0.1 0.856 119.7 52.6 -67.7 -34.8 25.8 61.0 24.8 347 95 B E H > S+ 0 0 59 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.707 102.0 62.6 -71.4 -21.4 28.4 58.3 24.1 348 96 B D H > S+ 0 0 75 -3,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.949 111.8 35.1 -67.2 -47.4 26.2 57.2 21.2 349 97 B Y H >X S+ 0 0 0 -4,-1.4 4,-1.8 1,-0.2 3,-0.8 0.893 116.9 56.5 -70.4 -39.0 26.7 60.6 19.6 350 98 B R H 3X S+ 0 0 120 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.878 105.0 51.5 -59.7 -39.8 30.3 60.7 20.9 351 99 B G H 3X S+ 0 0 28 -4,-2.6 4,-0.7 1,-0.2 -1,-0.2 0.679 109.2 49.4 -73.8 -18.7 31.1 57.4 19.2 352 100 B A H S+ 0 0 3 -4,-1.8 5,-3.3 3,-0.2 4,-1.8 0.857 110.7 50.0 -71.0 -36.1 31.8 61.8 15.9 354 102 B E H <>S+ 0 0 66 -4,-1.7 5,-1.1 3,-0.2 -1,-0.2 0.821 119.4 36.5 -71.6 -31.2 34.9 59.9 16.7 355 103 B A H <5S+ 0 0 26 -4,-0.7 -22,-0.3 3,-0.2 -2,-0.2 0.620 132.1 27.1 -96.5 -14.6 34.4 57.4 13.8 356 104 B L H <5S+ 0 0 1 -4,-1.7 -3,-0.2 -24,-0.1 -2,-0.2 0.545 136.6 20.3-119.2 -17.7 32.9 59.8 11.2 357 105 B Q T X5S+ 0 0 0 -4,-1.8 4,-1.2 -5,-0.4 -3,-0.2 0.766 125.6 37.4-116.4 -58.4 34.5 63.1 12.3 358 106 B I H > S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.858 111.4 59.9 -69.6 -30.1 39.4 61.5 9.2 361 109 B F H X S+ 0 0 1 -4,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.866 106.3 49.1 -62.0 -36.3 40.6 64.8 10.8 362 110 B A H X S+ 0 0 7 -4,-2.0 4,-3.2 2,-0.2 3,-0.2 0.994 104.5 55.5 -65.2 -63.7 43.5 62.7 12.3 363 111 B L H X S+ 0 0 2 -4,-1.8 4,-2.8 1,-0.3 5,-0.2 0.799 115.1 41.5 -38.6 -40.0 44.5 61.0 9.1 364 112 B V H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -1,-0.3 0.883 112.5 51.1 -77.7 -42.3 44.9 64.5 7.6 365 113 B N H < S+ 0 0 34 -4,-2.3 4,-0.3 -5,-0.2 -2,-0.2 0.799 117.2 48.3 -62.8 -22.7 46.5 66.0 10.7 366 114 B A H >< S+ 0 0 26 -4,-3.2 3,-0.6 -5,-0.2 4,-0.3 0.977 122.0 25.3 -76.6 -76.3 48.7 62.9 10.2 367 115 B V H 3X S+ 0 0 0 -4,-2.8 4,-1.4 1,-0.2 3,-0.4 0.611 98.4 99.0 -65.9 -14.4 49.7 62.9 6.5 368 116 B A H >X S+ 0 0 2 -4,-2.3 4,-2.0 -5,-0.2 3,-0.6 0.850 77.9 48.9 -40.2 -60.2 49.3 66.7 6.3 369 117 B S H <> S+ 0 0 60 -3,-0.6 4,-2.4 -4,-0.3 -1,-0.2 0.873 108.9 51.1 -55.0 -45.2 52.9 67.7 6.6 370 118 B Q H 3> S+ 0 0 45 -3,-0.4 4,-1.1 -4,-0.3 6,-0.2 0.787 111.0 46.4 -69.5 -27.1 54.4 65.3 4.1 371 119 B M H S+ 0 0 1 -4,-1.4 5,-1.8 -3,-0.6 4,-0.8 0.884 115.1 49.1 -77.8 -38.4 52.0 66.2 1.3 372 120 B K H <5S+ 0 0 24 -4,-2.0 3,-0.2 -5,-0.3 -2,-0.2 0.873 105.7 56.1 -65.9 -42.0 52.6 69.9 2.0 373 121 B K H <5S+ 0 0 84 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.944 115.0 37.0 -57.8 -50.5 56.4 69.7 2.1 374 122 B R H <5S- 0 0 72 -4,-1.1 -1,-0.2 2,-0.2 -2,-0.2 0.542 111.0-121.0 -79.0 -11.4 56.7 68.2 -1.4 375 123 B K T <5S+ 0 0 117 -4,-0.8 2,-0.3 -3,-0.2 -3,-0.2 0.691 77.1 97.4 77.4 20.4 53.8 70.4 -2.7 376 124 B S < + 0 0 43 -5,-1.8 2,-0.2 -6,-0.2 -2,-0.2 -0.997 34.0 91.1-147.4 149.6 51.7 67.4 -3.7 377 125 B G - 0 0 4 42,-0.6 2,-0.4 -2,-0.3 -50,-0.2 -0.724 45.3-123.2 150.1 160.4 48.9 65.1 -2.6 378 126 B H E -l 327 0D 17 -52,-2.0 -50,-2.3 -2,-0.2 2,-0.5 -0.993 15.8-157.2-133.1 139.9 45.1 64.7 -2.8 379 127 B I E +lm 328 422D 2 42,-2.3 44,-2.1 -2,-0.4 2,-0.4 -0.964 13.0 175.9-125.6 123.0 42.6 64.3 0.1 380 128 B I E -lm 329 423D 0 -52,-2.9 -50,-1.9 -2,-0.5 2,-0.5 -0.973 13.5-161.7-131.3 123.6 39.2 62.8 -0.1 381 129 B F E -lm 330 424D 1 42,-2.1 44,-2.5 -2,-0.4 2,-1.2 -0.894 11.9-150.2-103.3 127.9 36.5 62.1 2.6 382 130 B I E +lm 331 425D 1 -52,-2.1 -50,-1.0 -2,-0.5 44,-0.2 -0.833 39.4 156.9 -95.7 95.5 33.8 59.5 1.8 383 131 B T - 0 0 2 -2,-1.2 2,-0.3 42,-0.6 43,-0.2 0.775 38.0 -91.7 -88.2-107.2 31.2 61.1 3.9 384 132 B S - 0 0 3 42,-0.2 4,-0.2 17,-0.2 44,-0.2 -0.880 5.4-134.1-177.8 146.4 27.4 60.7 3.5 385 133 B A S >> S+ 0 0 0 42,-2.2 4,-0.8 -2,-0.3 3,-0.7 0.404 79.3 101.6 -89.4 0.3 24.5 62.3 1.7 386 134 B T G >4 S+ 0 0 5 41,-0.4 3,-1.3 1,-0.2 -1,-0.2 0.879 77.2 56.8 -53.2 -41.7 22.2 62.1 4.7 387 135 B P G 34 S+ 0 0 25 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.892 98.8 60.0 -60.0 -34.5 22.7 65.8 5.5 388 136 B F G <4 S+ 0 0 62 -3,-0.7 -2,-0.2 1,-0.3 -3,-0.1 0.766 129.4 10.0 -62.6 -22.4 21.5 66.7 2.0 389 137 B G S << S- 0 0 3 -3,-1.3 2,-0.3 -4,-0.8 -1,-0.3 -0.702 82.3-151.6-158.3 99.8 18.3 65.0 3.1 390 138 B P - 0 0 7 0, 0.0 614,-0.8 0, 0.0 2,-0.1 -0.591 3.4-152.6 -82.1 133.8 17.7 64.0 6.7 391 139 B W > - 0 0 9 -2,-0.3 3,-0.7 3,-0.1 2,-0.5 -0.450 39.1 -86.3 -87.8 172.1 15.4 61.0 7.7 392 140 B K T 3 S+ 0 0 26 612,-0.3 -234,-0.1 1,-0.2 -1,-0.1 -0.714 104.3 14.8 -90.8 128.0 13.7 61.1 11.1 393 141 B E T 3 S+ 0 0 38 -2,-0.5 -54,-2.6 -236,-0.2 -1,-0.2 0.537 93.9 99.9 94.6 11.8 15.6 59.8 14.2 394 142 B L <> + 0 0 3 -3,-0.7 4,-1.1 -56,-0.2 -3,-0.1 -0.334 34.2 132.0-123.0 53.0 19.1 59.6 12.9 395 143 B S H > + 0 0 1 -56,-0.4 4,-2.3 2,-0.2 5,-0.3 0.833 65.2 58.5 -71.6 -37.3 20.7 62.8 14.3 396 144 B T H > S+ 0 0 6 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.931 110.3 40.4 -60.7 -49.2 23.9 61.4 15.7 397 145 B Y H > S+ 0 0 7 2,-0.2 4,-1.7 1,-0.1 -1,-0.2 0.822 117.7 50.3 -69.1 -33.8 25.3 59.9 12.4 398 146 B T H X S+ 0 0 2 -4,-1.1 4,-2.9 2,-0.2 5,-0.3 0.947 107.4 47.4 -71.9 -55.8 24.1 63.0 10.3 399 147 B S H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.849 113.5 55.5 -55.1 -31.2 25.6 65.8 12.3 400 148 B A H X S+ 0 0 0 -4,-1.0 4,-1.4 -5,-0.3 -1,-0.2 0.924 109.2 43.4 -66.4 -48.4 28.7 63.7 12.3 401 149 B R H X S+ 0 0 2 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.889 112.7 50.8 -66.5 -42.6 28.7 63.4 8.4 402 150 B A H X S+ 0 0 6 -4,-2.9 4,-1.8 1,-0.2 5,-0.2 0.870 105.6 59.6 -64.4 -34.3 28.0 67.1 7.8 403 151 B G H X S+ 0 0 0 -4,-1.5 4,-1.0 -5,-0.3 -1,-0.2 0.923 106.7 44.8 -59.1 -46.0 30.8 67.9 10.2 404 152 B A H X S+ 0 0 2 -4,-1.4 4,-2.1 1,-0.2 3,-0.5 0.919 108.9 57.6 -65.3 -43.2 33.3 66.1 8.1 405 153 B C H X S+ 0 0 8 -4,-2.1 4,-1.7 1,-0.3 -1,-0.2 0.851 106.5 47.1 -55.6 -41.1 32.0 67.7 4.9 406 154 B T H X S+ 0 0 25 -4,-1.8 4,-2.5 2,-0.2 -1,-0.3 0.745 108.2 59.0 -72.9 -24.1 32.6 71.2 6.1 407 155 B L H X S+ 0 0 0 -4,-1.0 4,-3.3 -3,-0.5 -2,-0.2 0.933 105.7 46.6 -70.0 -45.2 36.0 70.1 7.2 408 156 B A H < S+ 0 0 0 -4,-2.1 4,-0.3 2,-0.2 -2,-0.2 0.908 115.1 47.8 -62.7 -40.5 37.0 69.1 3.6 409 157 B N H >X S+ 0 0 27 -4,-1.7 3,-0.8 -5,-0.2 4,-0.8 0.903 116.5 40.8 -68.3 -42.9 35.6 72.4 2.3 410 158 B A H >X S+ 0 0 0 -4,-2.5 3,-0.9 1,-0.2 4,-0.7 0.903 107.7 65.2 -69.2 -39.9 37.4 74.5 4.9 411 159 B L H 3X S+ 0 0 0 -4,-3.3 4,-1.0 1,-0.2 -1,-0.2 0.562 98.3 56.0 -58.8 -9.8 40.4 72.2 4.4 412 160 B S H <> S+ 0 0 0 -3,-0.8 4,-1.5 -4,-0.3 -1,-0.2 0.798 93.0 63.1 -92.0 -37.0 40.6 73.5 0.8 413 161 B K H << S+ 0 0 9 -3,-0.9 -274,-0.2 -4,-0.8 -2,-0.2 0.723 119.4 29.7 -60.7 -20.6 40.9 77.3 1.5 414 162 B E H >< S+ 0 0 5 -4,-0.7 3,-0.6 -276,-0.1 4,-0.3 0.714 118.6 52.8-107.7 -33.9 44.2 76.5 3.3 415 163 B L H 3<>S+ 0 0 3 -4,-1.0 5,-1.1 1,-0.2 -2,-0.2 0.515 83.8 81.8 -84.6 -7.9 45.4 73.4 1.4 416 164 B G T ><5S+ 0 0 6 -4,-1.5 3,-0.6 3,-0.2 -1,-0.2 0.613 83.7 73.3 -70.7 -10.3 45.3 74.8 -2.1 417 165 B E T < 5S+ 0 0 85 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.992 99.5 35.0 -64.5 -68.9 48.6 76.3 -1.1 418 166 B Y T 3 5S- 0 0 33 -4,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.125 124.7-102.4 -77.1 23.4 50.9 73.3 -1.2 419 167 B N T < 5S+ 0 0 63 -3,-0.6 -42,-0.6 1,-0.2 -3,-0.2 0.977 73.5 143.0 49.7 74.8 48.7 72.1 -4.1 420 168 B I < - 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