==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-MAR-99 1CIJ . COMPND 2 MOLECULE: PROTEIN (HALOALKANE DEHALOGENASE); . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOBACTER AUTOTROPHICUS; . AUTHOR I.S.RIDDER,H.J.ROZEBOOM,K.H.KALK,B.W.DIJKSTRA . 310 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12293.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 211 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 20 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 1 0 2 0 2 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 1 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 PARALLEL BRIDGES PER LADDER . 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 1 A M 0 0 196 0, 0.0 2,-0.5 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0 -80.4 11.1 16.1 45.3 2 2 A V - 0 0 46 30,-0.6 2,-0.4 1,-0.1 29,-0.0 -0.639 360.0-116.7 -70.3 120.4 12.7 18.9 43.1 3 3 A N + 0 0 98 -2,-0.5 89,-2.4 88,-0.1 90,-0.6 -0.502 56.0 155.3 -61.6 116.6 9.8 19.9 41.0 4 4 A A E -A 91 0A 31 -2,-0.4 2,-0.3 87,-0.3 211,-0.1 -0.919 32.3-145.7-143.8 165.3 10.9 19.0 37.4 5 5 A I E -A 90 0A 47 85,-1.6 85,-2.9 -2,-0.3 2,-0.4 -0.899 14.0-132.0-130.5 163.0 9.6 18.1 33.9 6 6 A R - 0 0 115 -2,-0.3 83,-0.1 83,-0.2 3,-0.1 -0.963 20.8-119.9-123.1 133.3 10.8 15.9 31.1 7 7 A T - 0 0 6 -2,-0.4 5,-0.1 81,-0.4 203,-0.1 -0.503 39.0-106.6 -71.8 122.8 11.2 16.7 27.4 8 8 A P > - 0 0 62 0, 0.0 3,-1.2 0, 0.0 4,-0.3 -0.181 24.5-129.5 -46.8 138.1 9.0 14.5 25.2 9 9 A D G > S+ 0 0 94 1,-0.3 3,-1.6 2,-0.2 4,-0.2 0.748 103.4 71.3 -66.1 -24.8 11.2 12.0 23.4 10 10 A Q G > S+ 0 0 155 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.814 82.9 74.1 -59.9 -27.4 9.7 12.8 20.1 11 11 A R G < S+ 0 0 91 -3,-1.2 3,-0.3 1,-0.3 -1,-0.3 0.774 98.9 45.0 -57.5 -26.2 11.5 16.2 20.4 12 12 A F G X S+ 0 0 14 -3,-1.6 3,-1.2 -4,-0.3 -1,-0.3 0.400 82.1 104.7-101.0 4.0 14.7 14.3 19.6 13 13 A S T < S+ 0 0 85 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.1 0.771 85.1 35.6 -55.6 -37.4 13.4 12.2 16.7 14 14 A N T 3 S+ 0 0 152 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.105 77.6 155.7-111.9 26.5 15.0 14.2 13.8 15 15 A L < - 0 0 33 -3,-1.2 2,-0.5 3,-0.1 3,-0.4 -0.086 43.0-121.2 -52.4 145.8 18.4 15.3 15.2 16 16 A D S S- 0 0 59 185,-0.3 -1,-0.1 1,-0.2 -2,-0.0 -0.822 85.5 -12.9 -95.5 124.1 21.2 16.0 12.7 17 17 A Q S S+ 0 0 134 -2,-0.5 -1,-0.2 1,-0.1 3,-0.1 0.854 97.0 123.2 55.7 41.1 24.3 13.9 13.2 18 18 A Y + 0 0 22 -3,-0.4 -1,-0.1 1,-0.1 -3,-0.1 -0.599 16.1 148.9-129.2 71.5 23.4 12.6 16.6 19 19 A P + 0 0 99 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.364 32.0 125.3 -85.3 8.3 23.4 8.7 16.3 20 20 A F - 0 0 15 1,-0.1 21,-0.1 -3,-0.1 44,-0.0 -0.555 60.5-125.6 -78.3 122.2 24.4 8.2 19.9 21 21 A S - 0 0 77 -2,-0.4 19,-0.4 1,-0.1 2,-0.2 -0.302 27.7-107.5 -66.1 143.6 22.1 5.9 22.0 22 22 A P - 0 0 62 0, 0.0 2,-0.3 0, 0.0 17,-0.1 -0.493 32.0-178.5 -79.2 139.2 20.6 7.1 25.3 23 23 A N E -B 38 0B 52 15,-1.3 15,-1.8 -2,-0.2 2,-0.3 -0.915 11.6-160.2-129.3 149.1 21.7 6.0 28.7 24 24 A Y E -B 37 0B 57 -2,-0.3 2,-0.5 13,-0.2 13,-0.2 -0.979 16.7-156.6-138.6 152.9 20.1 7.2 31.9 25 25 A L E -B 36 0B 18 11,-2.2 11,-2.4 -2,-0.3 2,-0.3 -0.968 19.8-163.3-129.9 109.6 20.8 7.4 35.6 26 26 A D E +B 35 0B 89 -2,-0.5 9,-0.2 1,-0.2 5,-0.0 -0.701 63.1 3.5 -96.3 147.9 17.8 7.7 37.8 27 27 A D E S- 0 0 90 7,-0.8 -1,-0.2 -2,-0.3 8,-0.1 0.914 73.4-170.1 36.5 79.2 17.8 8.8 41.5 28 28 A L E > -B 31 0B 3 3,-0.9 3,-2.9 6,-0.3 2,-0.3 -0.591 45.7 -74.2 -84.5 151.9 21.5 9.7 42.0 29 29 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 79,-0.1 -0.355 126.5 9.3 -57.6 113.8 22.5 10.4 45.6 30 30 A G T 3 S+ 0 0 66 -2,-0.3 75,-0.1 78,-0.0 -3,-0.0 0.229 117.0 82.4 99.5 -11.2 21.0 13.8 46.4 31 31 A Y E X +B 28 0B 13 -3,-2.9 3,-1.2 3,-0.1 -3,-0.9 -0.483 60.8 177.0-123.9 60.7 19.0 13.9 43.1 32 32 A P E 3 + 0 0 65 0, 0.0 -30,-0.6 0, 0.0 3,-0.1 -0.429 70.0 10.4 -69.9 135.6 15.8 11.9 43.8 33 33 A G E 3 S+ 0 0 46 1,-0.2 2,-0.5 -2,-0.2 -29,-0.1 0.317 101.0 120.4 81.8 -7.8 13.2 11.6 41.1 34 34 A L E < - 0 0 5 -3,-1.2 -7,-0.8 -6,-0.1 2,-0.6 -0.780 50.2-155.0 -96.1 128.8 15.6 13.2 38.6 35 35 A R E -B 26 0B 40 -2,-0.5 54,-2.0 -9,-0.2 2,-0.5 -0.890 8.1-160.5-106.5 117.8 16.7 11.3 35.5 36 36 A A E -B 25 0B 0 -11,-2.4 -11,-2.2 -2,-0.6 2,-0.3 -0.810 5.6-150.0 -99.3 130.9 20.1 12.3 34.0 37 37 A H E +B 24 0B 1 -2,-0.5 44,-2.4 44,-0.3 2,-0.3 -0.738 23.0 163.6 -97.9 147.1 20.9 11.4 30.4 38 38 A Y E -BC 23 80B 22 -15,-1.8 -15,-1.3 -2,-0.3 2,-0.3 -0.979 32.7-120.4-157.2 157.9 24.4 10.7 29.2 39 39 A L E - C 0 79B 0 40,-1.4 40,-1.3 -2,-0.3 2,-0.3 -0.767 18.1-173.7-101.8 150.8 26.2 9.2 26.2 40 40 A D E + C 0 78B 31 -19,-0.4 2,-0.3 -2,-0.3 38,-0.2 -0.794 21.0 165.2-145.7 91.2 28.6 6.2 26.6 41 41 A E E + C 0 77B 53 36,-2.2 36,-2.6 -2,-0.3 -2,-0.0 -0.741 36.1 24.0-112.3 163.5 30.3 5.5 23.4 42 42 A G S S- 0 0 33 -2,-0.3 2,-0.2 34,-0.2 34,-0.2 -0.111 110.1 -9.3 77.1-178.4 33.4 3.5 22.4 43 43 A N > - 0 0 86 28,-0.3 3,-1.9 32,-0.3 -2,-0.1 -0.305 54.8-153.4 -56.5 117.2 34.8 0.5 24.3 44 44 A S T 3 S+ 0 0 79 1,-0.3 -1,-0.2 -2,-0.2 32,-0.1 0.563 98.4 48.4 -65.4 -16.0 33.1 0.2 27.7 45 45 A D T 3 S+ 0 0 146 30,-0.0 -1,-0.3 3,-0.0 -2,-0.1 0.161 82.9 136.5-108.7 10.1 36.3 -1.5 29.0 46 46 A A < - 0 0 17 -3,-1.9 29,-0.1 1,-0.1 28,-0.0 -0.252 58.8-133.9 -60.2 146.8 38.7 1.1 27.6 47 47 A E S S+ 0 0 143 27,-0.2 2,-0.4 1,-0.1 -1,-0.1 0.481 90.3 61.1 -80.7 -3.5 41.5 2.2 29.8 48 48 A D - 0 0 33 26,-0.3 28,-3.3 2,-0.0 2,-0.5 -0.991 63.5-168.1-129.6 130.4 40.7 5.8 28.9 49 49 A V E -de 76 118B 6 68,-1.8 70,-2.9 -2,-0.4 2,-0.9 -0.965 10.5-153.4-120.4 118.6 37.5 7.8 29.5 50 50 A F E -de 77 119B 1 26,-2.9 28,-2.0 -2,-0.5 2,-1.1 -0.803 11.6-158.3 -90.9 103.2 36.9 11.2 27.8 51 51 A L E -de 78 120B 0 -2,-0.9 70,-2.8 68,-0.9 2,-0.8 -0.742 9.0-163.8 -87.2 99.3 34.5 13.0 30.1 52 52 A C E - e 0 121B 0 26,-2.6 2,-0.5 -2,-1.1 70,-0.2 -0.780 3.8-168.1 -90.3 108.1 32.9 15.6 27.9 53 53 A L - 0 0 1 68,-2.7 70,-0.3 -2,-0.8 73,-0.2 -0.856 6.2-155.5-101.6 124.2 31.2 18.4 29.8 54 54 A H - 0 0 1 -2,-0.5 69,-0.1 26,-0.5 2,-0.1 -0.210 9.0-156.9 -87.1 179.1 28.9 20.8 27.9 55 55 A G > + 0 0 0 70,-0.2 3,-1.3 4,-0.2 27,-0.1 -0.354 37.5 2.6-134.8-151.5 27.9 24.4 28.8 56 56 A E T 3 S- 0 0 1 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.728 120.9 -12.1 -91.1 130.8 25.3 27.1 28.3 57 57 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 134,-0.1 -0.443 117.5 79.7-117.4 53.8 22.8 26.7 26.7 58 58 A T < - 0 0 1 -3,-1.3 2,-0.3 27,-0.1 28,-0.2 -0.140 51.9-149.7-104.1-162.8 23.8 23.5 25.0 59 59 A W > - 0 0 1 26,-0.1 3,-3.0 22,-0.1 4,-0.3 -0.879 53.6 -60.8-156.7-176.0 23.9 19.7 25.7 60 60 A S G > S+ 0 0 1 1,-0.3 3,-1.8 -2,-0.3 4,-0.2 0.732 119.2 79.9 -50.5 -23.7 26.0 16.6 24.7 61 61 A Y G > S+ 0 0 0 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.763 81.1 69.2 -54.4 -24.8 24.9 17.3 21.1 62 62 A L G < S+ 0 0 0 -3,-3.0 3,-0.4 1,-0.2 -1,-0.3 0.843 97.1 49.2 -63.5 -34.1 27.6 19.9 21.2 63 63 A Y G X> S+ 0 0 0 -3,-1.8 4,-2.5 -4,-0.3 3,-2.0 0.330 75.2 114.6 -88.7 8.2 30.3 17.2 21.3 64 64 A R T <4 S+ 0 0 8 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.621 78.6 45.9 -55.2 -18.5 28.8 15.2 18.4 65 65 A K T 34 S+ 0 0 68 -3,-0.4 -1,-0.3 227,-0.2 4,-0.3 0.542 116.3 45.3-100.0 -13.6 31.9 15.9 16.1 66 66 A M T <> S+ 0 0 0 -3,-2.0 4,-1.8 2,-0.1 3,-0.2 0.765 98.2 68.1 -96.5 -35.9 34.4 15.0 18.9 67 67 A I H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.914 98.3 51.5 -51.7 -51.4 32.9 11.8 20.2 68 68 A P H > S+ 0 0 62 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.868 108.8 52.7 -56.4 -38.7 33.6 9.7 17.1 69 69 A V H > S+ 0 0 5 -4,-0.3 4,-0.6 -3,-0.2 -2,-0.2 0.885 111.2 43.7 -66.8 -41.4 37.2 10.8 17.1 70 70 A F H <>S+ 0 0 0 -4,-1.8 5,-1.7 -3,-0.2 -1,-0.2 0.839 115.0 50.5 -71.4 -35.7 37.9 9.8 20.7 71 71 A A H ><5S+ 0 0 26 -4,-2.2 3,-1.9 1,-0.2 -28,-0.3 0.889 104.9 55.9 -68.8 -41.6 36.0 6.5 20.2 72 72 A E H 3<5S+ 0 0 145 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.716 100.0 62.0 -63.1 -22.6 37.9 5.6 17.1 73 73 A S T 3<5S- 0 0 67 -4,-0.6 -1,-0.3 -3,-0.2 -2,-0.2 0.396 125.2-102.9 -84.3 0.6 41.1 6.0 19.1 74 74 A G T < 5S+ 0 0 46 -3,-1.9 -26,-0.3 1,-0.3 -27,-0.2 0.491 80.7 128.9 91.7 6.2 39.9 3.1 21.4 75 75 A A < - 0 0 3 -5,-1.7 -1,-0.3 -29,-0.1 2,-0.3 -0.541 60.0-116.7 -95.9 157.5 38.8 5.3 24.2 76 76 A R E - d 0 49B 38 -28,-3.3 -26,-2.9 -2,-0.2 2,-0.5 -0.681 28.0-150.5 -86.6 146.2 35.5 5.4 26.1 77 77 A V E -Cd 41 50B 0 -36,-2.6 -36,-2.2 -2,-0.3 2,-0.5 -0.971 13.1-174.3-126.0 120.3 33.5 8.6 25.8 78 78 A I E +Cd 40 51B 0 -28,-2.0 -26,-2.6 -2,-0.5 -38,-0.2 -0.955 8.3 170.7-113.4 118.1 31.1 9.9 28.5 79 79 A A E -C 39 0B 0 -40,-1.3 -40,-1.4 -2,-0.5 -26,-0.1 -0.851 13.3-170.6-129.2 96.0 29.1 13.0 27.6 80 80 A P E -C 38 0B 3 0, 0.0 -26,-0.5 0, 0.0 2,-0.5 -0.389 19.9-130.2 -86.6 162.9 26.3 13.9 30.2 81 81 A D - 0 0 0 -44,-2.4 -44,-0.3 -22,-0.1 -22,-0.1 -0.959 27.4-125.1-110.1 124.9 23.5 16.4 30.0 82 82 A F > - 0 0 4 -2,-0.5 3,-2.5 1,-0.1 6,-0.3 -0.378 41.2 -85.7 -66.2 151.4 23.3 18.7 33.0 83 83 A F T 3 S+ 0 0 0 1,-0.3 7,-0.2 4,-0.1 -1,-0.1 -0.456 123.5 35.1 -61.2 123.8 19.9 18.8 34.7 84 84 A G T 3 S+ 0 0 0 5,-1.1 -1,-0.3 1,-0.4 2,-0.3 0.177 112.7 78.2 112.5 -7.6 17.9 21.4 32.8 85 85 A F S X S- 0 0 0 -3,-2.5 3,-2.1 4,-0.3 -1,-0.4 -0.813 88.0 -14.7-132.6 167.3 19.5 20.4 29.5 86 86 A G T 3 S- 0 0 0 -2,-0.3 -79,-0.2 1,-0.3 -27,-0.1 -0.152 121.4 -24.4 46.5-125.8 19.5 17.9 26.7 87 87 A K T 3 S+ 0 0 20 -81,-0.1 -1,-0.3 2,-0.1 -49,-0.1 0.304 111.0 106.0 -99.3 4.9 17.6 14.7 27.6 88 88 A S S < S- 0 0 0 -3,-2.1 -81,-0.4 -6,-0.3 -52,-0.2 -0.336 83.4 -86.8 -78.5 166.7 18.0 15.1 31.3 89 89 A D - 0 0 7 -54,-2.0 -5,-1.1 -83,-0.1 -4,-0.3 -0.463 39.8-139.2 -73.8 150.0 15.2 16.2 33.6 90 90 A K E -A 5 0A 0 -85,-2.9 -85,-1.6 -7,-0.2 127,-0.1 -0.874 4.3-139.6-121.3 103.0 14.6 19.9 34.0 91 91 A P E -A 4 0A 0 0, 0.0 127,-0.3 0, 0.0 -87,-0.3 -0.237 13.3-143.7 -53.4 141.1 13.8 21.4 37.4 92 92 A V S S+ 0 0 33 -89,-2.4 2,-0.6 125,-0.1 -88,-0.1 0.759 77.5 75.6 -81.8 -26.2 11.1 24.2 36.8 93 93 A D >> - 0 0 64 -90,-0.6 3,-2.5 1,-0.1 4,-0.6 -0.803 66.0-152.7 -94.7 120.9 12.4 26.6 39.5 94 94 A E G >4 S+ 0 0 36 -2,-0.6 3,-1.1 1,-0.3 -1,-0.1 0.813 96.1 69.0 -54.9 -32.3 15.6 28.6 38.7 95 95 A E G 34 S+ 0 0 134 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.624 89.8 62.2 -64.4 -14.4 16.2 28.7 42.4 96 96 A D G <4 S+ 0 0 43 -3,-2.5 2,-0.5 -93,-0.1 -1,-0.3 0.782 88.0 82.8 -79.3 -33.6 16.9 24.9 42.3 97 97 A Y << + 0 0 1 -3,-1.1 2,-0.3 -4,-0.6 3,-0.1 -0.650 57.1 149.6 -79.1 125.1 19.9 25.4 40.1 98 98 A T > - 0 0 48 -2,-0.5 4,-1.5 1,-0.1 5,-0.2 -0.839 59.0 -98.7-142.3 176.1 23.1 26.3 41.9 99 99 A F H > S+ 0 0 0 -2,-0.3 4,-1.9 1,-0.2 3,-0.3 0.968 124.6 42.1 -65.4 -50.6 26.9 25.9 41.5 100 100 A E H > S+ 0 0 81 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.740 107.6 61.9 -68.9 -24.7 27.0 22.9 43.9 101 101 A F H > S+ 0 0 24 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.907 112.8 36.4 -66.4 -43.0 23.8 21.4 42.5 102 102 A H H X S+ 0 0 1 -4,-1.5 4,-1.0 -3,-0.3 -2,-0.2 0.781 119.4 50.5 -78.9 -29.0 25.5 21.0 39.1 103 103 A R H X S+ 0 0 22 -4,-1.9 4,-2.0 2,-0.2 3,-0.3 0.926 108.9 48.3 -75.7 -46.4 28.8 20.1 40.7 104 104 A N H X S+ 0 0 65 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.844 107.5 57.8 -63.6 -30.6 27.6 17.4 43.0 105 105 A F H X S+ 0 0 0 -4,-1.0 4,-1.6 -5,-0.3 -1,-0.2 0.866 107.7 47.6 -65.3 -38.3 25.7 15.9 40.1 106 106 A L H X S+ 0 0 0 -4,-1.0 4,-1.8 -3,-0.3 -2,-0.2 0.876 113.1 47.1 -69.9 -39.3 28.9 15.6 38.3 107 107 A L H X S+ 0 0 44 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.866 113.2 48.9 -69.0 -38.5 30.7 14.1 41.3 108 108 A A H X S+ 0 0 13 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.818 110.2 52.3 -70.1 -32.6 27.8 11.6 41.9 109 109 A L H X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.2 -2,-0.2 0.897 109.6 48.6 -68.7 -42.4 27.9 10.7 38.2 110 110 A I H <>S+ 0 0 5 -4,-1.8 5,-2.1 2,-0.2 -2,-0.2 0.892 114.2 45.1 -65.6 -43.5 31.6 9.9 38.3 111 111 A E H ><5S+ 0 0 117 -4,-1.9 3,-1.3 3,-0.2 -2,-0.2 0.956 112.7 50.6 -65.5 -50.8 31.3 7.8 41.5 112 112 A R H 3<5S+ 0 0 120 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.895 119.3 36.7 -52.8 -48.5 28.2 5.9 40.2 113 113 A L T 3<5S- 0 0 27 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.377 104.1-136.0 -86.9 1.7 29.9 5.1 36.9 114 114 A D T < 5 - 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0 0 35 -2,-0.6 -3,-0.1 -3,-0.2 -4,-0.1 -0.863 17.1-139.1 -98.7 117.0 28.7 34.0 42.2 230 230 A D > - 0 0 77 -2,-0.6 4,-1.8 -5,-0.1 5,-0.2 -0.107 29.5 -99.0 -68.1 172.1 27.7 32.6 45.6 231 231 A Q H > S+ 0 0 123 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.867 121.9 52.2 -61.5 -38.5 30.3 32.1 48.4 232 232 A A H > S+ 0 0 25 1,-0.2 4,-3.4 2,-0.2 5,-0.3 0.954 109.0 50.7 -63.1 -48.9 30.6 28.3 47.8 233 233 A C H > S+ 0 0 3 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.862 113.3 45.6 -55.9 -41.4 31.2 28.9 44.1 234 234 A I H X S+ 0 0 25 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.943 116.1 44.5 -69.6 -48.1 34.0 31.4 44.9 235 235 A D H X S+ 0 0 86 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.946 115.8 47.3 -60.4 -50.1 35.6 29.3 47.6 236 236 A I H X S+ 0 0 16 -4,-3.4 4,-1.5 1,-0.2 -1,-0.2 0.911 115.0 45.8 -60.3 -42.9 35.4 26.1 45.5 237 237 A S H X S+ 0 0 0 -4,-2.0 4,-1.0 -5,-0.3 -1,-0.2 0.819 111.4 52.0 -71.1 -30.6 36.8 27.9 42.4 238 238 A T H >X S+ 0 0 49 -4,-2.2 4,-1.3 2,-0.2 3,-0.5 0.915 109.6 49.3 -70.9 -40.7 39.6 29.5 44.4 239 239 A E H 3X S+ 0 0 121 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.820 106.3 58.6 -65.8 -31.6 40.6 26.2 45.8 240 240 A A H 3X S+ 0 0 0 -4,-1.5 4,-2.1 -5,-0.2 -1,-0.2 0.790 98.8 58.0 -68.5 -31.9 40.6 24.8 42.2 241 241 A I H S+ 0 0 57 -4,-1.3 4,-2.8 1,-0.2 5,-0.5 0.820 109.2 54.2 -59.6 -32.9 45.6 26.1 43.7 243 243 A F H X>S+ 0 0 11 -4,-1.2 5,-2.6 2,-0.2 4,-1.9 0.944 109.7 43.3 -67.8 -52.1 45.0 22.5 42.5 244 244 A W H <5S+ 0 0 1 -4,-2.1 32,-3.2 3,-0.2 -2,-0.2 0.766 122.2 42.3 -65.2 -25.1 45.8 23.2 38.8 245 245 A Q H <5S+ 0 0 96 -4,-1.7 -2,-0.2 30,-0.2 -3,-0.2 0.921 130.9 17.2 -87.4 -50.4 48.8 25.3 39.9 246 246 A N H <5S+ 0 0 99 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.676 133.1 31.1-100.5 -20.4 50.4 23.2 42.7 247 247 A D T < - 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