==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-JUN-07 2QDD . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: ROSEOVARIUS NUBINHIBENS; . AUTHOR Y.PATSKOVSKY,J.BONANNO,J.M.SAUDER,J.M.GILMORE,M.IIZUKA,C.GRO . 736 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28836.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 484 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 9.1 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 . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 47 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 217 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 5 0 0 0 4 0 2 2 2 2 4 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 2 4 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 . 4 2 0 2 0 2 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 2 0 0 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 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 S 0 0 121 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -41.3 49.1 77.5 17.4 2 1 A L - 0 0 4 38,-0.1 2,-0.3 39,-0.1 80,-0.1 -0.588 360.0-172.8 -67.2 144.3 49.3 75.9 20.9 3 2 A R - 0 0 122 -2,-0.2 38,-1.8 77,-0.2 2,-0.3 -0.994 29.7-114.2-154.9 127.8 49.5 72.2 20.5 4 3 A I E +A 40 0A 3 75,-2.4 74,-2.1 -2,-0.3 36,-0.3 -0.539 36.5 171.3 -70.0 133.5 49.4 69.1 22.7 5 4 A T E + 0 0 29 34,-3.0 364,-0.9 1,-0.4 2,-0.3 0.689 55.6 13.9-123.9 -34.7 52.8 67.4 22.5 6 5 A R E -AB 39 368A 99 33,-1.5 33,-2.9 362,-0.2 2,-0.5 -0.988 49.5-160.8-152.2 137.3 52.9 64.7 25.2 7 6 A L E -AB 38 367A 0 360,-2.4 360,-2.3 -2,-0.3 2,-0.4 -0.993 15.6-171.1-116.9 126.7 50.5 62.7 27.4 8 7 A T E -AB 37 366A 2 29,-2.6 29,-2.8 -2,-0.5 2,-0.4 -0.972 6.2-156.3-123.0 130.1 52.0 60.9 30.4 9 8 A V E -AB 36 365A 2 356,-2.4 355,-1.5 -2,-0.4 356,-1.3 -0.864 9.4-174.2-110.6 131.0 50.0 58.5 32.5 10 9 A F E -A 35 0A 4 25,-2.8 25,-1.4 -2,-0.4 2,-0.4 -0.892 13.6-144.0-119.7 153.9 50.8 57.7 36.2 11 10 A H E -A 34 0A 65 -2,-0.3 2,-0.5 351,-0.3 23,-0.2 -0.981 12.8-164.8-123.6 131.3 49.2 55.1 38.5 12 11 A L E -A 33 0A 10 21,-2.7 21,-2.2 -2,-0.4 2,-0.7 -0.947 12.9-151.8-120.9 128.4 48.8 55.7 42.2 13 12 A D E -A 32 0A 89 -2,-0.5 19,-0.2 19,-0.2 -2,-0.0 -0.898 22.1-172.7 -97.3 109.6 48.0 53.1 44.8 14 13 A L E -A 31 0A 5 17,-2.3 17,-2.4 -2,-0.7 2,-0.1 -0.867 11.1-149.8-115.2 102.1 46.0 55.0 47.5 15 14 A P E -A 30 0A 32 0, 0.0 312,-2.6 0, 0.0 313,-0.7 -0.397 18.5-125.4 -67.8 141.9 45.2 53.1 50.8 16 15 A L E -D 326 0B 11 13,-2.4 310,-0.3 310,-0.3 309,-0.0 -0.611 5.1-135.7 -82.1 148.2 42.1 54.1 52.6 17 16 A A E S+ 0 0 47 308,-2.7 309,-0.1 1,-0.3 -1,-0.1 0.864 102.0 37.2 -65.2 -41.4 42.1 55.2 56.2 18 17 A K E S- 0 0 161 307,-0.6 -1,-0.3 -3,-0.0 2,-0.2 -0.868 78.1-166.1-117.0 95.5 39.0 53.0 56.8 19 18 A P E - 0 0 50 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.495 9.4-157.7 -64.9 145.6 39.0 49.7 54.9 20 19 A Y E -A 28 0A 92 8,-1.5 8,-2.3 -2,-0.2 2,-0.8 -0.971 14.7-122.6-132.4 156.1 35.6 47.9 54.8 21 20 A W E -A 27 0A 198 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.803 24.8-156.6-108.7 103.2 34.8 44.3 54.1 22 21 A L - 0 0 66 4,-1.3 0, 0.0 -2,-0.8 0, 0.0 -0.347 21.7-126.8 -77.9 156.6 32.4 43.5 51.2 23 22 A S 0 0 137 -2,-0.1 -1,-0.1 4,-0.0 4,-0.0 0.756 360.0 360.0 -72.9 -26.7 30.3 40.4 50.9 24 23 A G 0 0 57 2,-0.1 429,-0.0 429,-0.0 433,-0.0 0.812 360.0 360.0 -89.0 360.0 31.6 39.6 47.4 25 ! 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 26 26 A L 0 0 74 0, 0.0 -4,-1.3 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 116.7 36.8 41.5 48.9 27 27 A K E -A 21 0A 125 -6,-0.2 2,-0.9 -4,-0.0 -6,-0.2 -0.960 360.0-139.1-100.7 107.1 38.5 43.6 51.5 28 28 A F E +A 20 0A 25 -8,-2.3 -8,-1.5 -2,-0.6 3,-0.1 -0.578 45.4 149.8 -77.5 105.3 38.0 47.1 50.0 29 29 A D E + 0 0 44 -2,-0.9 -13,-2.4 1,-0.2 2,-0.3 0.689 46.7 7.7-118.1 -33.7 41.4 48.5 50.8 30 30 A R E -A 15 0A 111 -15,-0.3 2,-0.4 296,-0.1 -1,-0.2 -0.946 59.6-111.7-159.8 162.8 42.6 51.1 48.3 31 31 A L E -A 14 0A 2 -17,-2.4 -17,-2.3 -2,-0.3 2,-0.9 -0.896 17.4-138.3-114.0 141.3 41.9 53.2 45.3 32 32 A D E -A 13 0A 43 20,-0.4 2,-0.3 -2,-0.4 -19,-0.2 -0.837 32.8-175.2 -96.8 97.4 43.3 53.0 41.8 33 33 A S E -A 12 0A 0 -21,-2.2 -21,-2.7 -2,-0.9 2,-0.5 -0.742 14.8-154.0 -96.6 142.7 44.0 56.6 40.8 34 34 A T E -AC 11 50A 0 16,-2.2 16,-2.5 -2,-0.3 2,-0.4 -0.980 4.8-164.6-113.3 123.1 45.3 57.8 37.5 35 35 A Y E -AC 10 49A 0 -25,-1.4 -25,-2.8 -2,-0.5 2,-0.4 -0.899 9.2-162.2 -95.4 137.6 47.2 61.0 37.2 36 36 A L E -AC 9 48A 1 12,-3.0 12,-2.3 -2,-0.4 2,-0.5 -0.983 5.5-162.1-122.1 132.0 47.5 62.5 33.7 37 37 A R E -AC 8 47A 59 -29,-2.8 -29,-2.6 -2,-0.4 2,-0.6 -0.964 4.3-162.8-110.9 126.3 50.1 65.1 32.6 38 38 A I E -AC 7 46A 0 8,-2.8 8,-2.2 -2,-0.5 2,-0.3 -0.948 7.3-166.2-109.4 117.0 49.5 67.0 29.3 39 39 A D E -AC 6 45A 20 -33,-2.9 -34,-3.0 -2,-0.6 -33,-1.5 -0.771 2.7-160.4 -98.0 145.9 52.5 68.8 27.9 40 40 A T E > -A 4 0A 7 4,-0.6 3,-1.3 -2,-0.3 -36,-0.2 -0.742 33.5-105.4-117.3 171.6 52.3 71.4 25.1 41 41 A D T 3 S+ 0 0 63 -38,-1.8 -37,-0.1 1,-0.3 -39,-0.1 0.629 117.8 53.8 -71.0 -15.1 54.8 72.8 22.6 42 42 A E T 3 S- 0 0 123 -39,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.198 118.3-105.5-107.6 12.7 55.1 76.0 24.6 43 43 A G S < S+ 0 0 65 -3,-1.3 2,-0.5 1,-0.3 -2,-0.1 0.534 75.2 135.5 78.2 7.9 56.0 74.4 27.9 44 44 A V - 0 0 21 2,-0.0 -4,-0.6 72,-0.0 2,-0.4 -0.820 36.5-166.5 -87.7 126.8 52.6 75.0 29.6 45 45 A T E -C 39 0A 38 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.2 -0.924 8.8-163.4-124.6 132.2 51.7 71.7 31.4 46 46 A G E -C 38 0A 0 -8,-2.2 -8,-2.8 -2,-0.4 2,-0.4 -0.889 5.9-149.7-116.7 150.2 48.3 70.6 32.9 47 47 A W E +C 37 0A 11 -2,-0.3 2,-0.3 60,-0.2 -10,-0.2 -0.953 13.3 179.3-118.4 139.4 47.4 67.9 35.3 48 48 A G E -C 36 0A 0 -12,-2.3 -12,-3.0 -2,-0.4 2,-0.4 -0.957 11.8-151.5-129.3 155.9 44.2 65.8 35.7 49 49 A E E -C 35 0A 0 -2,-0.3 2,-0.5 -14,-0.2 -14,-0.2 -0.993 8.6-174.9-125.5 131.2 43.1 63.0 38.0 50 50 A G E +C 34 0A 0 -16,-2.5 -16,-2.2 -2,-0.4 246,-0.1 -0.961 15.4 163.1-118.2 114.4 40.6 60.2 37.4 51 51 A C - 0 0 1 -2,-0.5 -18,-0.2 244,-0.3 216,-0.1 -0.781 19.5-159.5-133.1 92.4 40.0 58.1 40.5 52 52 A P - 0 0 5 0, 0.0 2,-2.0 0, 0.0 -20,-0.4 -0.322 33.3-109.9 -60.8 146.3 36.9 55.8 40.5 53 53 A W S > S- 0 0 47 -22,-0.1 4,-0.7 242,-0.1 3,-0.4 -0.526 79.9 -60.4 -78.5 77.2 35.5 54.6 43.9 54 54 A G T 4 S- 0 0 17 -2,-2.0 4,-0.2 1,-0.2 -23,-0.0 -0.384 74.5 -75.3 65.5-158.8 36.6 51.1 43.2 55 55 A H T 4 S+ 0 0 49 6,-0.1 5,-0.2 -2,-0.1 -1,-0.2 0.294 123.2 59.4-115.2 6.9 35.1 49.3 40.2 56 56 A S T 4 S+ 0 0 58 -3,-0.4 -2,-0.1 402,-0.2 402,-0.1 0.553 88.1 70.4-111.7 -13.6 31.7 48.6 41.6 57 57 A Y S < S- 0 0 30 -4,-0.7 -2,-0.1 3,-0.2 -3,-0.1 0.931 112.0 -6.6 -73.5 -49.5 30.4 52.1 42.4 58 58 A L S S- 0 0 9 2,-0.3 2,-2.5 -4,-0.2 -1,-0.1 -0.841 92.9 -73.9-137.7 167.6 29.9 53.5 38.8 59 59 A P S S+ 0 0 42 0, 0.0 41,-0.4 0, 0.0 2,-0.3 -0.452 100.5 99.6 -64.0 75.9 30.6 52.4 35.2 60 60 A A + 0 0 5 -2,-2.5 -2,-0.3 -5,-0.2 2,-0.3 -0.967 42.8 171.1-166.5 137.6 34.3 53.1 35.8 61 61 A H > - 0 0 1 -2,-0.3 4,-1.9 1,-0.1 3,-0.2 -0.968 38.2-118.5-155.5 145.3 37.5 51.3 36.7 62 62 A G H > S+ 0 0 5 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.883 112.6 47.1 -44.1 -57.6 41.2 52.1 36.9 63 63 A P H > S+ 0 0 44 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.861 113.6 50.4 -60.4 -34.3 42.5 49.6 34.2 64 64 A G H > S+ 0 0 0 2,-0.2 4,-2.2 366,-0.2 -2,-0.2 0.812 105.7 56.8 -69.2 -31.8 39.7 50.8 31.9 65 65 A L H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.929 110.7 42.2 -64.2 -47.3 40.7 54.4 32.5 66 66 A R H X S+ 0 0 44 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.871 114.0 52.0 -69.1 -37.9 44.3 53.8 31.4 67 67 A A H X S+ 0 0 14 -4,-1.9 4,-1.7 -5,-0.2 -2,-0.2 0.860 109.2 51.8 -62.1 -38.5 43.1 51.7 28.4 68 68 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.895 106.8 51.6 -64.2 -44.3 40.7 54.5 27.4 69 69 A I H X S+ 0 0 0 -4,-2.0 4,-3.1 2,-0.2 -2,-0.2 0.918 106.8 55.2 -58.2 -45.1 43.6 57.1 27.5 70 70 A A H < S+ 0 0 32 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.903 110.0 45.8 -48.4 -50.9 45.6 54.8 25.2 71 71 A T H < S+ 0 0 16 -4,-1.7 4,-0.2 1,-0.2 -1,-0.2 0.881 118.6 41.7 -62.3 -41.4 42.8 54.7 22.7 72 72 A L H >X S+ 0 0 0 -4,-2.2 3,-2.0 1,-0.2 4,-1.2 0.823 93.6 84.0 -78.6 -32.9 42.3 58.5 22.8 73 73 A A H 3X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.3 3,-0.4 0.775 84.6 54.0 -43.6 -50.0 46.0 59.6 22.9 74 74 A P H 34 S+ 0 0 71 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.768 113.8 45.7 -56.1 -24.9 46.7 59.5 19.1 75 75 A H H <4 S+ 0 0 59 -3,-2.0 -2,-0.2 -4,-0.2 -3,-0.1 0.709 109.8 51.6 -93.7 -24.1 43.7 61.9 18.6 76 76 A L H >< S+ 0 0 0 -4,-1.2 3,-1.8 -3,-0.4 -72,-0.3 0.777 87.7 95.3 -82.1 -32.8 44.5 64.3 21.5 77 77 A L T 3< S+ 0 0 16 -4,-2.0 -72,-0.2 1,-0.2 3,-0.1 -0.439 92.0 21.5 -55.3 125.6 48.1 64.8 20.2 78 78 A G T 3 S+ 0 0 42 -74,-2.1 -1,-0.2 1,-0.3 2,-0.1 0.258 93.7 127.9 95.2 -11.7 48.1 67.9 18.0 79 79 A L < - 0 0 24 -3,-1.8 -75,-2.4 -76,-0.1 -1,-0.3 -0.476 66.6-117.3 -73.6 146.4 45.0 69.5 19.5 80 80 A D > - 0 0 37 -77,-0.2 3,-1.0 -2,-0.1 7,-0.2 -0.806 23.0-157.0 -74.1 112.3 44.8 73.0 20.8 81 81 A P T 3 S+ 0 0 0 0, 0.0 32,-0.3 0, 0.0 -1,-0.1 0.483 86.4 68.3 -76.5 -1.6 44.0 72.4 24.5 82 82 A R T 3 S+ 0 0 81 1,-0.2 2,-1.6 -80,-0.1 3,-0.2 0.758 81.8 75.6 -82.5 -30.7 42.5 76.0 24.8 83 83 A S <> + 0 0 62 -3,-1.0 4,-1.9 1,-0.2 -1,-0.2 -0.638 66.9 172.2 -81.2 82.7 39.6 75.1 22.5 84 84 A L H > + 0 0 16 -2,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.859 68.6 48.8 -74.4 -43.7 37.8 73.1 25.2 85 85 A D H > S+ 0 0 85 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.870 112.9 52.1 -60.8 -38.3 34.5 72.3 23.7 86 86 A H H > S+ 0 0 80 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.889 106.2 52.0 -64.3 -43.0 36.3 71.1 20.6 87 87 A V H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.909 110.6 49.8 -58.8 -43.6 38.6 68.8 22.7 88 88 A N H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.890 108.6 52.3 -60.8 -43.9 35.4 67.3 24.2 89 89 A R H X S+ 0 0 142 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.899 109.3 49.1 -56.8 -48.1 33.9 66.8 20.8 90 90 A V H X S+ 0 0 22 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.940 111.5 49.1 -57.8 -51.2 36.9 64.9 19.5 91 91 A M H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.881 112.9 47.5 -53.9 -43.6 36.9 62.7 22.7 92 92 A D H < S+ 0 0 61 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.804 113.6 48.7 -70.5 -32.0 33.2 62.0 22.2 93 93 A L H < S+ 0 0 115 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.870 117.3 40.1 -67.7 -41.2 33.8 61.2 18.5 94 94 A Q H < S+ 0 0 46 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.702 132.5 16.1 -93.3 -22.7 36.7 58.9 19.1 95 95 A L S < S- 0 0 0 -4,-2.0 -1,-0.3 -5,-0.2 324,-0.2 -0.680 76.4-149.9-150.2 93.9 35.4 57.1 22.2 96 96 A P - 0 0 23 0, 0.0 325,-0.1 0, 0.0 -3,-0.1 -0.238 68.5 -4.0 -58.6 153.3 31.7 57.3 23.0 97 97 A G S S+ 0 0 41 1,-0.1 5,-0.1 325,-0.1 -2,-0.1 -0.356 76.6 119.3 62.2-139.3 30.7 57.1 26.7 98 98 A H >> + 0 0 15 1,-0.1 4,-1.4 324,-0.1 3,-1.0 0.885 30.9 170.7 45.3 54.1 33.6 56.4 29.1 99 99 A S H 3> S+ 0 0 30 1,-0.3 4,-1.5 2,-0.2 -1,-0.1 0.796 73.1 62.3 -62.7 -29.4 33.1 59.6 31.0 100 100 A Y H 34 S+ 0 0 3 -41,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.760 104.1 47.6 -65.7 -29.8 35.6 58.4 33.6 101 101 A V H <> S+ 0 0 0 -3,-1.0 4,-0.7 1,-0.1 -1,-0.2 0.852 112.3 50.7 -71.6 -38.7 38.3 58.3 30.9 102 102 A K H X S+ 0 0 7 -4,-1.4 4,-2.3 1,-0.2 -2,-0.2 0.742 93.5 72.7 -78.0 -27.4 37.4 61.8 29.7 103 103 A S H X S+ 0 0 2 -4,-1.5 4,-2.3 1,-0.2 169,-0.3 0.882 97.6 44.1 -64.2 -47.5 37.4 63.7 33.0 104 104 A P H > S+ 0 0 0 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.856 113.4 53.0 -67.7 -28.8 41.1 63.8 33.7 105 105 A I H X S+ 0 0 0 -4,-0.7 4,-1.4 2,-0.2 -2,-0.2 0.922 113.3 42.9 -64.1 -46.3 41.8 64.8 30.1 106 106 A D H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.887 111.9 54.8 -63.8 -42.3 39.3 67.7 30.3 107 107 A M H X S+ 0 0 4 -4,-2.3 4,-1.8 1,-0.2 -60,-0.2 0.861 108.3 48.7 -59.7 -41.6 40.6 68.7 33.8 108 108 A A H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.792 109.2 52.2 -73.1 -31.4 44.2 69.0 32.5 109 109 A C H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.828 107.9 51.6 -70.8 -35.4 43.1 71.1 29.5 110 110 A W H X S+ 0 0 5 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.904 107.6 53.8 -63.0 -45.2 41.3 73.5 31.9 111 111 A D H X S+ 0 0 4 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.896 110.1 46.7 -51.1 -48.5 44.5 73.7 33.9 112 112 A I H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.927 111.8 50.5 -62.0 -48.8 46.4 74.7 30.7 113 113 A L H X S+ 0 0 37 -4,-2.3 4,-2.1 -32,-0.3 6,-0.2 0.871 109.3 51.7 -58.1 -41.3 43.7 77.3 29.7 114 114 A G H X>S+ 0 0 0 -4,-2.5 5,-2.3 2,-0.2 4,-1.1 0.876 111.6 46.0 -62.5 -40.8 43.9 78.8 33.2 115 115 A Q H <5S+ 0 0 77 -4,-1.7 -2,-0.2 234,-0.3 -1,-0.2 0.885 112.7 50.2 -68.3 -42.0 47.7 79.2 33.1 116 116 A V H <5S+ 0 0 69 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.858 118.7 38.4 -63.3 -38.8 47.5 80.7 29.5 117 117 A A H <5S- 0 0 54 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.630 107.0-126.1 -85.5 -17.9 44.8 83.2 30.6 118 118 A G T <5 + 0 0 41 -4,-1.1 -3,-0.2 1,-0.3 -4,-0.1 0.785 68.4 124.6 73.4 29.7 46.4 83.8 34.0 119 119 A L < - 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0 0 7 -3,-0.4 -35,-0.0 -4,-0.3 -36,-0.0 -0.800 60.4-156.0-122.7 139.0 8.9 59.0 59.4 212 212 A R + 0 0 186 -2,-0.3 2,-0.1 2,-0.0 -1,-0.1 0.688 66.3 107.1 -83.9 -20.8 8.4 62.7 60.6 213 213 A A - 0 0 7 1,-0.1 -2,-0.1 23,-0.0 -34,-0.1 -0.365 47.4-171.2 -66.4 133.1 11.8 63.8 59.4 214 214 A R + 0 0 131 -2,-0.1 -1,-0.1 22,-0.1 3,-0.1 -0.084 39.2 133.7-116.5 30.3 11.8 66.0 56.2 215 215 A D - 0 0 26 1,-0.2 -23,-0.1 21,-0.1 -33,-0.0 -0.379 67.4 -72.8 -73.4 157.8 15.6 66.0 55.7 216 216 A W E -k 192 0F 19 -25,-0.6 -23,-2.4 20,-0.1 2,-0.5 -0.175 40.8-153.0 -42.8 134.3 17.2 65.4 52.2 217 217 A I E -kl 193 238F 1 20,-2.3 22,-2.9 -25,-0.2 2,-0.6 -0.986 10.8-148.0-116.1 119.6 17.1 61.8 50.9 218 218 A E E -kl 194 239F 1 -25,-2.6 -23,-1.8 -2,-0.5 -22,-0.6 -0.798 60.9 -37.9 -95.0 122.2 19.9 61.0 48.6 219 219 A Q - 0 0 0 20,-3.7 -22,-2.4 -2,-0.6 -1,-0.2 0.808 62.5-177.8 36.7 72.3 19.3 58.5 45.7 220 220 A P + 0 0 0 0, 0.0 -21,-1.9 0, 0.0 2,-0.2 0.849 62.6 35.4 -68.9 -30.9 17.1 56.0 47.4 221 221 A C S S- 0 0 0 2,-0.2 -24,-0.2 -23,-0.1 -23,-0.1 -0.637 83.0-109.5-125.9 175.2 16.8 53.6 44.4 222 222 A Q S S+ 0 0 126 -23,-0.4 2,-0.3 -25,-0.2 -22,-0.1 0.782 92.6 37.8 -80.5 -32.0 18.9 52.4 41.5 223 223 A T S > S- 0 0 53 1,-0.1 4,-2.0 -26,-0.0 -2,-0.2 -0.815 76.5-118.8-122.9 159.1 17.3 54.1 38.6 224 224 A L H > S+ 0 0 25 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.896 114.1 56.2 -58.4 -46.7 15.7 57.5 37.8 225 225 A D H > S+ 0 0 87 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.881 110.3 44.2 -50.4 -47.6 12.3 55.8 37.0 226 226 A Q H > S+ 0 0 62 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.878 113.6 50.8 -68.6 -39.8 12.3 54.2 40.5 227 227 A C H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.871 109.0 50.1 -66.7 -39.5 13.4 57.4 42.2 228 228 A A H X S+ 0 0 1 -4,-2.7 4,-1.4 2,-0.2 -1,-0.2 0.805 107.9 55.4 -67.4 -33.3 10.7 59.5 40.5 229 229 A H H < S+ 0 0 84 -4,-1.3 4,-0.4 -5,-0.2 3,-0.3 0.941 109.7 45.1 -60.8 -52.5 8.1 56.9 41.6 230 230 A V H >X S+ 0 0 0 -4,-1.9 3,-1.7 1,-0.2 4,-0.8 0.896 107.9 58.5 -56.6 -45.6 9.1 57.3 45.2 231 231 A A H 3< S+ 0 0 24 -4,-2.1 3,-0.4 1,-0.3 -1,-0.2 0.820 101.8 54.2 -59.1 -37.5 9.2 61.1 45.0 232 232 A R T 3< S+ 0 0 161 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.641 114.5 42.0 -64.2 -18.1 5.5 61.2 43.9 233 233 A R T <4 S+ 0 0 148 -3,-1.7 2,-0.2 -4,-0.4 -2,-0.2 0.448 108.9 56.9-116.5 -8.2 4.5 59.1 47.0 234 234 A V < - 0 0 18 -4,-0.8 -25,-0.1 -3,-0.4 -29,-0.1 -0.752 68.3-131.5-126.9 173.2 6.6 60.7 49.9 235 235 A A + 0 0 63 -27,-0.3 -4,-0.1 -2,-0.2 -26,-0.0 0.426 69.1 100.3-109.2 -2.2 7.1 64.1 51.5 236 236 A N S S- 0 0 8 1,-0.1 2,-0.2 -23,-0.0 -2,-0.1 -0.540 78.5-102.6 -85.9 149.8 11.0 64.5 51.6 237 237 A P - 0 0 39 0, 0.0 -20,-2.3 0, 0.0 2,-0.5 -0.517 39.6-140.8 -61.3 135.1 13.3 66.5 49.3 238 238 A I E -l 217 0F 1 -2,-0.2 22,-2.3 -22,-0.2 23,-1.2 -0.912 13.0-163.3-111.7 126.6 15.0 64.0 46.9 239 239 A M E -lm 218 261F 0 -22,-2.9 -20,-3.7 -2,-0.5 2,-0.3 -0.931 10.5-155.2-105.4 123.5 18.7 64.4 45.8 240 240 A L E + m 0 262F 0 21,-2.3 23,-2.3 -2,-0.5 19,-0.0 -0.699 29.7 140.0 -98.8 157.2 19.8 62.4 42.8 241 241 A D > + 0 0 0 -2,-0.3 3,-1.6 21,-0.2 -1,-0.1 0.203 60.4 39.9-152.4 -84.4 23.4 61.3 42.1 242 242 A E T 3 S+ 0 0 2 1,-0.3 -20,-0.1 -23,-0.0 -2,-0.1 0.665 106.9 60.8 -71.4 -21.0 24.5 58.0 40.6 243 243 A C T 3 S+ 0 0 18 1,-0.1 2,-1.0 -20,-0.1 -1,-0.3 0.517 84.8 89.2 -79.7 -5.2 21.8 57.6 38.0 244 244 A L < + 0 0 1 -3,-1.6 -1,-0.1 1,-0.2 3,-0.1 -0.737 41.3 152.5-102.5 90.9 22.8 60.8 36.2 245 245 A H + 0 0 68 -2,-1.0 2,-0.3 1,-0.1 -1,-0.2 0.762 64.4 7.9 -93.5 -27.6 25.5 59.9 33.6 246 246 A E S >> S- 0 0 115 1,-0.0 3,-1.1 24,-0.0 4,-0.9 -0.898 84.2 -88.4-148.9 174.4 24.9 62.6 31.0 247 247 A F H >> S+ 0 0 60 -2,-0.3 4,-2.2 1,-0.3 3,-0.8 0.849 119.7 59.0 -58.3 -38.9 23.1 65.9 30.4 248 248 A S H 3> S+ 0 0 56 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.759 100.4 57.2 -64.7 -28.2 20.0 64.2 28.9 249 249 A D H <> S+ 0 0 41 -3,-1.1 4,-1.9 2,-0.2 -1,-0.3 0.776 107.4 48.2 -67.6 -30.7 19.5 62.3 32.2 250 250 A H H S+ 0 0 0 -4,-1.9 5,-2.3 1,-0.2 4,-0.6 0.893 112.0 49.6 -59.9 -41.8 15.0 64.2 35.9 254 254 A W H ><5S+ 0 0 138 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.919 110.5 47.0 -63.3 -49.0 13.8 67.8 35.5 255 255 A S H 3<5S+ 0 0 86 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.720 113.2 49.0 -72.4 -22.7 10.8 67.0 33.2 256 256 A R H 3<5S- 0 0 94 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.593 106.6-127.0 -82.8 -15.3 9.6 64.1 35.4 257 257 A G T <<5 + 0 0 50 -3,-0.7 -3,-0.2 -4,-0.6 -2,-0.1 0.842 58.0 150.6 66.6 37.9 9.9 66.3 38.5 258 258 A A < + 0 0 1 -5,-2.3 2,-0.3 -6,-0.2 -27,-0.1 0.616 54.7 12.5 -79.8 -17.2 12.0 63.6 40.1 259 259 A C - 0 0 12 -6,-0.4 -20,-0.2 -5,-0.1 3,-0.1 -0.956 42.6-148.8-156.0 163.3 14.2 65.7 42.3 260 260 A E S S+ 0 0 100 -22,-2.3 28,-1.5 -2,-0.3 2,-0.3 0.317 90.8 23.3-116.2 -3.1 14.9 69.1 44.0 261 261 A G E -mn 239 288F 0 -23,-1.2 -21,-2.3 26,-0.2 2,-0.3 -0.988 60.6-159.5-157.7 153.2 18.7 68.6 44.0 262 262 A V E -mn 240 289F 0 26,-1.1 28,-1.2 -2,-0.3 2,-0.4 -0.966 18.6-130.4-128.9 152.2 21.5 66.8 42.2 263 263 A K E - n 0 290F 10 -23,-2.3 2,-0.5 -2,-0.3 28,-0.2 -0.857 22.9-152.2 -87.2 137.4 25.1 65.9 43.0 264 264 A I E + n 0 291F 0 26,-2.9 28,-1.7 -2,-0.4 11,-0.0 -0.970 17.4 175.0-113.5 124.8 27.6 66.8 40.3 265 265 A K >> - 0 0 9 -2,-0.5 4,-1.9 26,-0.2 3,-1.5 -0.966 25.3-148.4-133.1 113.7 30.7 64.7 40.0 266 266 A P H 3>>S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-2.2 0.808 98.6 55.5 -50.9 -40.8 33.2 65.3 37.1 267 267 A N H 345S+ 0 0 3 1,-0.2 -164,-0.2 3,-0.2 -165,-0.1 0.734 111.9 44.6 -68.1 -23.6 34.3 61.6 36.9 268 268 A R H <45S+ 0 0 3 -3,-1.5 -1,-0.2 1,-0.1 -169,-0.2 0.859 122.1 35.8 -78.8 -40.7 30.6 60.6 36.5 269 269 A V H <5S- 0 0 9 -4,-1.9 -2,-0.2 -170,-0.1 -22,-0.2 0.586 117.2 -99.9 -98.1 -12.5 29.7 63.3 33.9 270 270 A G T <5S- 0 0 3 -4,-2.5 2,-0.2 -5,-0.3 -3,-0.2 0.721 71.6 -46.5 104.2 27.1 33.0 63.5 31.9 271 271 A G S > S+ 0 0 2 -169,-0.3 4,-2.4 -2,-0.2 5,-0.2 0.804 125.0 56.9 -83.2 -35.3 34.6 70.2 34.1 273 273 A T H > S+ 0 0 6 2,-0.2 4,-1.3 -3,-0.2 -1,-0.2 0.925 114.2 39.2 -60.2 -48.1 33.1 71.3 30.7 274 274 A R H > S+ 0 0 65 -4,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.885 115.6 53.0 -69.3 -39.8 30.2 68.8 31.0 275 275 A A H X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.854 105.4 54.1 -65.7 -36.5 29.8 69.5 34.8 276 276 A R H X S+ 0 0 75 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.879 105.8 52.2 -64.5 -42.6 29.6 73.3 34.2 277 277 A Q H X S+ 0 0 89 -4,-1.3 4,-1.9 2,-0.2 -1,-0.2 0.909 112.5 46.1 -58.7 -44.6 26.7 72.9 31.7 278 278 A I H X S+ 0 0 2 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.893 111.6 52.1 -62.1 -43.8 24.9 70.7 34.3 279 279 A R H X S+ 0 0 8 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.922 110.9 46.9 -57.3 -49.5 25.6 73.3 37.0 280 280 A D H X S+ 0 0 75 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.840 110.8 52.2 -64.2 -38.2 24.2 76.1 34.9 281 281 A F H X S+ 0 0 33 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.929 108.7 51.6 -59.4 -47.1 21.2 74.1 34.1 282 282 A G H X>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 4,-0.8 0.865 108.2 50.7 -58.4 -42.4 20.6 73.4 37.8 283 283 A V H ><5S+ 0 0 54 -4,-2.1 3,-0.6 3,-0.2 -1,-0.2 0.915 108.9 52.8 -58.0 -45.9 20.9 77.2 38.5 284 284 A S H 3<5S+ 0 0 101 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.773 116.4 37.5 -62.6 -30.4 18.3 77.9 35.8 285 285 A V H 3<5S- 0 0 47 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.390 115.9-108.6-108.1 -0.9 15.7 75.4 37.3 286 286 A G T <<5 + 0 0 51 -4,-0.8 -3,-0.2 -3,-0.6 2,-0.1 0.771 59.0 159.8 81.2 29.3 16.4 76.1 40.9 287 287 A W < - 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0 0 0 -2,-0.2 4,-1.6 25,-0.1 3,-0.4 -0.059 69.7 -88.8 -86.5-177.6 34.2 36.7 13.0 661 298 B A H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 38,-0.6 0.556 118.2 73.2 -69.0 -9.7 31.7 33.9 12.5 662 299 B L H > S+ 0 0 0 2,-0.2 4,-1.5 1,-0.1 -1,-0.2 0.976 104.7 34.2 -64.1 -58.0 31.9 33.1 16.2 663 300 B A H > S+ 0 0 0 -3,-0.4 4,-1.7 1,-0.2 -2,-0.2 0.835 117.2 57.2 -65.6 -34.8 29.9 36.2 17.3 664 301 B D H X S+ 0 0 2 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.877 105.6 50.1 -60.3 -41.0 27.8 35.9 14.1 665 302 B T H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.875 107.0 53.6 -67.2 -41.7 26.8 32.4 15.1 666 303 B A H X S+ 0 0 3 -4,-1.5 4,-1.0 1,-0.2 -1,-0.2 0.905 112.4 44.4 -60.8 -43.5 25.8 33.4 18.6 667 304 B A H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.828 109.8 56.9 -68.6 -34.6 23.5 36.1 17.3 668 305 B L H X S+ 0 0 3 -4,-1.7 4,-3.0 2,-0.2 -2,-0.2 0.806 99.8 57.7 -69.3 -31.9 22.1 33.7 14.6 669 306 B H H X S+ 0 0 0 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.883 111.3 43.6 -61.5 -39.5 21.0 31.2 17.3 670 307 B L H < S+ 0 0 0 -4,-1.0 4,-0.2 2,-0.2 -2,-0.2 0.911 114.3 49.9 -70.1 -44.8 18.9 34.0 18.7 671 308 B A H >< S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.928 110.6 49.2 -57.7 -48.6 17.7 35.1 15.3 672 309 B A H 3< S+ 0 0 3 -4,-3.0 -180,-0.2 1,-0.3 -1,-0.2 0.823 107.9 54.6 -63.9 -33.7 16.6 31.6 14.3 673 310 B S T 3< S+ 0 0 12 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.420 89.4 101.3 -78.5 -1.6 14.7 31.1 17.6 674 311 B T S < S- 0 0 4 -3,-1.5 5,-0.1 -4,-0.2 -185,-0.0 -0.696 86.4 -99.4 -87.0 136.1 12.7 34.2 17.0 675 312 B P >> - 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0 0 126 -2,-0.3 2,-0.1 -3,-0.1 -308,-0.0 -0.943 16.5-148.1-118.3 105.4 35.4 25.4 18.4 718 355 B P - 0 0 6 0, 0.0 -24,-0.1 0, 0.0 -2,-0.0 -0.382 14.2-127.4 -61.1 144.8 38.4 27.6 17.6 719 356 B D >> - 0 0 99 -26,-0.4 3,-1.0 1,-0.1 4,-0.7 -0.903 12.0-145.2 -87.2 123.8 41.9 26.0 17.4 720 357 B P H 3> S+ 0 0 46 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.676 97.3 64.9 -61.8 -19.7 44.2 28.1 19.7 721 358 B E H 34 S+ 0 0 175 1,-0.2 4,-0.1 2,-0.2 0, 0.0 0.799 99.3 51.3 -71.2 -32.2 47.1 27.4 17.2 722 359 B A H <4 S+ 0 0 65 -3,-1.0 -1,-0.2 1,-0.1 -28,-0.0 0.710 111.7 48.3 -74.6 -22.8 45.2 29.5 14.5 723 360 B L H < S- 0 0 25 -4,-0.7 2,-0.3 1,-0.2 -2,-0.2 0.869 101.7-136.8 -86.9 -41.9 44.8 32.4 16.9 724 361 B G < - 0 0 39 -4,-1.6 -1,-0.2 -342,-0.1 -2,-0.1 -0.738 47.1 -12.3 111.5-164.0 48.3 32.8 18.3 725 362 B R S S- 0 0 220 -2,-0.3 -344,-0.3 1,-0.1 -4,-0.0 -0.590 73.2-107.7 -84.0 130.0 49.7 33.4 21.8 726 363 B P - 0 0 49 0, 0.0 -346,-0.2 0, 0.0 3,-0.1 -0.258 16.2-154.1 -55.4 131.5 47.3 34.4 24.6 727 364 B V S S+ 0 0 81 -348,-1.4 2,-0.3 1,-0.2 -347,-0.2 0.693 79.8 10.2 -80.1 -21.0 47.6 38.1 25.7 728 365 B A E -Q 379 0G 26 -349,-1.4 -349,-2.5 2,-0.0 2,-0.3 -0.987 59.1-173.6-154.6 152.8 46.2 37.1 29.2 729 366 B S E -Q 378 0G 61 -2,-0.3 2,-0.4 -351,-0.2 -351,-0.2 -0.990 6.8-162.8-147.1 140.8 45.4 34.1 31.3 730 367 B Y E +Q 377 0G 58 -353,-2.3 -353,-2.0 -2,-0.3 2,-0.3 -0.996 16.8 171.0-134.3 131.1 43.7 33.9 34.7 731 368 B D E -Q 376 0G 80 -2,-0.4 2,-0.3 -355,-0.2 -355,-0.2 -0.837 35.3-102.3-136.8 160.6 43.8 30.8 37.0 732 369 B E - 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