==== 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 RACEMASE 12-MAR-96 1MRA . COMPND 2 MOLECULE: MANDELATE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR J.G.CLIFTON,G.A.PETSKO . 357 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14074.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 276 77.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 9.0 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 1 0.3 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 . 32 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 120 33.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.0 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 0 1 0 3 0 1 0 0 2 3 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 2 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 0 0 PARALLEL BRIDGES PER LADDER . 3 2 0 0 0 0 1 0 0 1 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 1 1 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 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 3 A E 0 0 221 0, 0.0 2,-0.6 0, 0.0 39,-0.0 0.000 360.0 360.0 360.0 -45.0 41.0 30.2 -11.4 2 4 A V - 0 0 32 74,-0.1 74,-3.0 38,-0.1 2,-0.3 -0.889 360.0-172.0-102.2 119.6 41.7 28.2 -8.2 3 5 A L B -A 75 0A 56 -2,-0.6 37,-2.3 72,-0.3 2,-0.5 -0.779 29.2-117.0-111.4 154.1 43.2 24.8 -8.9 4 6 A I E +B 39 0B 0 70,-2.8 69,-2.5 67,-0.3 35,-0.3 -0.759 33.2 178.0 -83.8 125.9 44.0 21.8 -6.8 5 7 A T E - 0 0 71 33,-3.6 2,-0.3 -2,-0.5 34,-0.2 0.513 53.5 -7.0-111.0 -9.7 47.7 21.5 -6.9 6 8 A G E -B 38 0B 17 32,-1.2 32,-1.4 65,-0.1 2,-0.4 -0.960 45.4-141.2-177.5 162.8 48.4 18.5 -4.7 7 9 A L E -B 37 0B 27 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.976 19.1-176.3-138.6 118.0 47.3 15.9 -2.2 8 10 A R E -B 36 0B 147 28,-3.0 28,-2.6 -2,-0.4 2,-0.4 -0.959 4.5-170.4-118.8 138.5 49.3 14.7 0.8 9 11 A T E -B 35 0B 9 -2,-0.4 2,-0.4 26,-0.2 26,-0.2 -0.975 8.8-174.0-130.4 144.0 48.4 12.0 3.1 10 12 A R E -B 34 0B 29 24,-2.1 24,-3.8 -2,-0.4 2,-0.6 -0.999 13.4-150.0-134.0 133.6 49.7 10.8 6.4 11 13 A A E +B 33 0B 7 -2,-0.4 346,-3.4 346,-0.3 2,-0.3 -0.932 24.3 172.6-106.5 117.2 48.5 7.8 8.3 12 14 A V E -BC 32 356B 0 20,-2.3 20,-2.0 -2,-0.6 2,-0.4 -0.777 32.1-140.4-119.5 167.3 48.8 7.9 12.0 13 15 A N E -B 31 0B 47 342,-1.4 -2,-0.0 -2,-0.3 20,-0.0 -0.845 34.0-160.0-128.5 88.0 47.8 5.8 15.0 14 16 A V E -B 30 0B 0 16,-2.2 16,-3.2 -2,-0.4 307,-0.1 -0.545 16.7-119.5 -84.3 143.4 46.7 8.2 17.7 15 17 A P - 0 0 48 0, 0.0 307,-0.3 0, 0.0 14,-0.1 -0.289 29.5-175.8 -66.5 147.5 46.3 7.8 21.3 16 18 A L - 0 0 42 12,-0.5 2,-0.3 1,-0.2 13,-0.1 0.805 26.3-122.7-111.6 -74.3 42.8 8.4 22.7 17 19 A A S S+ 0 0 87 1,-0.4 -1,-0.2 11,-0.4 0, 0.0 -0.889 87.6 17.9 152.1-105.5 42.0 8.3 26.4 18 20 A Y S S- 0 0 129 -2,-0.3 -1,-0.4 1,-0.0 2,-0.3 -0.305 89.2-118.7 -79.4 177.9 39.4 5.7 27.2 19 21 A P - 0 0 38 0, 0.0 8,-0.8 0, 0.0 121,-0.1 -0.591 21.1-113.0-136.8 86.5 38.9 3.2 24.6 20 22 A V - 0 0 28 -2,-0.3 2,-0.5 6,-0.2 5,-0.1 0.385 32.0-166.8 -8.1 59.1 35.5 2.9 22.9 21 23 A H - 0 0 56 5,-0.2 119,-4.2 6,-0.1 5,-0.3 -0.479 23.5-152.2 -58.4 108.3 34.6 -0.5 24.2 22 24 A T - 0 0 32 3,-2.5 2,-2.6 -2,-0.5 117,-0.1 -0.667 26.6-100.3 -99.6 155.6 31.8 -1.0 21.8 23 25 A A S S+ 0 0 6 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.142 122.1 10.6 -56.1 26.1 28.5 -3.0 21.9 24 26 A V S S+ 0 0 121 -2,-2.6 2,-0.2 1,-0.7 -1,-0.2 0.206 136.0 9.0-168.4 -43.0 30.2 -5.7 19.8 25 27 A G - 0 0 31 -5,-0.1 -3,-2.5 170,-0.0 -1,-0.7 -0.799 69.0-126.2-140.8 177.6 34.0 -4.9 19.5 26 28 A T - 0 0 99 -5,-0.3 2,-0.4 -2,-0.2 -5,-0.2 -0.915 5.2-142.9-137.2 162.6 36.5 -2.5 21.2 27 29 A V + 0 0 31 -8,-0.8 -6,-0.1 -2,-0.3 26,-0.0 -0.895 16.5 172.3-132.8 113.0 39.2 0.2 20.3 28 30 A G S S+ 0 0 57 -2,-0.4 -12,-0.5 -8,-0.1 -11,-0.4 0.924 76.2 9.2 -77.7 -55.6 42.5 1.0 22.1 29 31 A T S S- 0 0 72 -14,-0.1 -15,-0.1 -13,-0.1 -16,-0.0 -0.592 82.4-110.9-111.4-177.6 44.2 3.7 19.7 30 32 A A E -B 14 0B 1 -16,-3.2 -16,-2.2 -2,-0.2 2,-0.7 -0.936 15.8-146.7-129.2 118.9 42.7 5.5 16.7 31 33 A P E +B 13 0B 3 0, 0.0 20,-3.2 0, 0.0 21,-0.3 -0.675 31.3 166.8 -86.8 118.1 43.7 4.9 13.1 32 34 A L E -BD 12 50B 0 -20,-2.0 -20,-2.3 -2,-0.7 2,-0.5 -0.910 33.7-145.4-129.2 158.1 43.5 8.0 11.0 33 35 A V E -BD 11 49B 1 16,-1.6 16,-1.8 -2,-0.3 2,-0.5 -0.972 20.9-151.5-119.7 113.9 44.5 9.4 7.6 34 36 A L E -BD 10 48B 0 -24,-3.8 -24,-2.1 -2,-0.5 2,-0.5 -0.781 12.4-153.5 -91.4 133.6 45.4 13.1 7.7 35 37 A I E -BD 9 47B 0 12,-2.8 12,-1.3 -2,-0.5 2,-0.5 -0.904 16.3-174.8-117.8 127.2 44.8 15.0 4.5 36 38 A D E -BD 8 46B 14 -28,-2.6 -28,-3.0 -2,-0.5 2,-0.7 -0.957 8.8-166.8-115.2 119.4 46.4 18.1 3.1 37 39 A L E -BD 7 45B 0 8,-2.5 8,-2.7 -2,-0.5 -30,-0.2 -0.903 12.4-149.8-114.4 106.9 45.0 19.5 -0.1 38 40 A A E -BD 6 44B 30 -32,-1.4 -33,-3.6 -2,-0.7 -32,-1.2 -0.457 12.6-164.6 -80.1 144.6 47.2 22.1 -1.9 39 41 A T E > -B 4 0B 11 4,-1.0 3,-1.9 -35,-0.3 -35,-0.2 -0.894 35.5-117.9-130.1 157.2 45.9 24.9 -4.0 40 42 A S T 3 S+ 0 0 65 -37,-2.3 -36,-0.1 -2,-0.3 -1,-0.1 0.688 109.6 70.1 -62.0 -17.5 47.1 27.4 -6.5 41 43 A A T 3 S- 0 0 52 -38,-0.4 -1,-0.3 2,-0.2 3,-0.1 0.455 114.6-109.2 -85.8 5.3 46.1 30.0 -4.0 42 44 A G S < S+ 0 0 72 -3,-1.9 2,-0.4 1,-0.3 -2,-0.1 0.709 83.3 120.2 77.6 14.2 48.8 29.3 -1.4 43 45 A V - 0 0 33 -4,-0.1 -4,-1.0 -6,-0.0 2,-0.5 -0.943 51.0-152.8-115.6 138.3 46.2 27.8 0.9 44 46 A V E -D 38 0B 62 -2,-0.4 2,-0.2 -6,-0.2 -6,-0.2 -0.934 11.1-148.1-107.6 129.2 46.3 24.2 2.2 45 47 A G E -D 37 0B 0 -8,-2.7 -8,-2.5 -2,-0.5 2,-0.3 -0.659 14.4-152.3 -94.6 155.9 43.0 22.5 3.1 46 48 A H E +D 36 0B 27 62,-0.3 2,-0.3 -2,-0.2 -10,-0.2 -0.925 25.7 141.4-132.1 156.3 42.7 19.9 5.8 47 49 A S E -D 35 0B 4 -12,-1.3 -12,-2.8 -2,-0.3 2,-0.3 -0.936 25.7-144.9-167.7 172.0 40.7 16.9 6.9 48 50 A Y E -D 34 0B 6 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.948 8.3-140.8-145.0 162.2 41.2 13.6 8.4 49 51 A L E -D 33 0B 0 -16,-1.8 -16,-1.6 -2,-0.3 2,-0.5 -0.934 8.7-138.8-126.7 148.6 39.7 10.2 8.1 50 52 A F E -D 32 0B 16 -2,-0.3 -18,-0.2 -18,-0.2 3,-0.1 -0.936 8.5-167.2-106.8 128.3 38.8 7.6 10.6 51 53 A A - 0 0 5 -20,-3.2 2,-4.7 -2,-0.5 5,-0.3 0.366 16.7-149.9 -96.6 6.6 39.6 4.0 9.7 52 54 A Y S S+ 0 0 68 -21,-0.3 -1,-0.1 2,-0.1 -20,-0.0 -0.171 81.1 34.7 60.3 -58.0 37.6 2.3 12.5 53 55 A T S > S- 0 0 59 -2,-4.7 3,-1.3 -23,-0.1 4,-0.2 -0.953 76.8-131.0-129.4 144.9 40.2 -0.6 12.3 54 56 A P G >> S+ 0 0 82 0, 0.0 3,-1.6 0, 0.0 4,-0.6 0.749 101.3 77.9 -66.2 -21.1 43.9 -0.6 11.6 55 57 A V G 34 S+ 0 0 132 1,-0.3 4,-0.4 2,-0.1 3,-0.1 0.883 101.3 39.1 -53.3 -37.2 43.2 -3.4 9.0 56 58 A A G <> S+ 0 0 23 -3,-1.3 4,-2.7 -5,-0.3 -1,-0.3 0.366 92.3 93.7 -95.2 0.9 42.0 -0.7 6.7 57 59 A L H <> S+ 0 0 5 -3,-1.6 4,-2.0 -4,-0.2 5,-0.2 0.978 89.0 37.3 -62.8 -60.3 44.5 1.9 7.5 58 60 A K H X S+ 0 0 151 -4,-0.6 4,-2.7 1,-0.2 5,-0.2 0.919 117.7 55.3 -58.7 -39.0 47.2 1.3 4.8 59 61 A S H > S+ 0 0 65 -4,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.941 106.2 48.6 -57.4 -51.6 44.5 0.5 2.3 60 62 A L H X S+ 0 0 0 -4,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.889 114.0 46.9 -59.2 -37.7 42.7 3.7 2.8 61 63 A K H >X S+ 0 0 60 -4,-2.0 4,-2.5 -5,-0.2 3,-0.9 0.968 109.5 51.4 -66.3 -54.2 45.8 5.8 2.4 62 64 A Q H 3X S+ 0 0 102 -4,-2.7 4,-1.8 1,-0.3 -1,-0.2 0.866 108.0 56.5 -49.4 -36.6 47.1 3.9 -0.6 63 65 A L H 3X S+ 0 0 40 -4,-2.1 4,-0.6 -5,-0.2 -1,-0.3 0.828 108.2 44.7 -67.7 -35.2 43.7 4.6 -2.1 64 66 A L H X S+ 0 0 4 -4,-0.6 4,-1.1 -3,-0.2 3,-0.7 0.587 84.1 87.2 -90.6 -13.3 43.3 9.2 -6.5 68 70 A A H >X S+ 0 0 17 -4,-1.0 4,-2.0 -3,-0.3 3,-0.6 0.884 83.7 58.3 -52.7 -37.8 45.5 12.2 -6.2 69 71 A A H 34 S+ 0 0 86 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.1 0.860 100.3 56.6 -60.0 -39.5 46.0 12.1 -10.0 70 72 A M H <4 S+ 0 0 41 -3,-0.7 -1,-0.2 -4,-0.3 -2,-0.2 0.798 115.0 37.0 -62.3 -33.4 42.3 12.3 -10.7 71 73 A I H X< S+ 0 0 0 -4,-1.1 3,-1.8 -3,-0.6 -67,-0.3 0.722 87.0 104.4 -99.2 -21.2 42.0 15.5 -8.8 72 74 A V T 3< S+ 0 0 42 -4,-2.0 -67,-0.2 1,-0.2 -65,-0.0 -0.215 89.0 18.7 -61.1 152.4 45.2 17.5 -9.4 73 75 A N T 3 S+ 0 0 119 -69,-2.5 -1,-0.2 1,-0.2 -68,-0.1 0.433 98.3 124.4 65.1 1.9 44.8 20.4 -11.9 74 76 A E S < S- 0 0 70 -3,-1.8 -70,-2.8 -70,-0.2 -1,-0.2 -0.513 71.7 -97.0 -84.3 153.0 41.0 20.3 -11.2 75 77 A P B -A 3 0A 65 0, 0.0 2,-2.6 0, 0.0 -72,-0.3 -0.469 35.6-105.9 -74.1 150.4 39.3 23.5 -10.1 76 78 A L S S+ 0 0 13 -74,-3.0 -73,-0.1 -2,-0.1 -74,-0.1 -0.455 75.8 129.2 -73.4 71.1 38.7 23.9 -6.4 77 79 A A >> - 0 0 33 -2,-2.6 4,-3.0 1,-0.1 3,-1.1 -0.721 39.1-169.6-133.0 82.6 35.0 23.2 -6.7 78 80 A P H 3> S+ 0 0 4 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.800 87.0 52.4 -38.4 -50.3 33.8 20.6 -4.2 79 81 A V H 3> S+ 0 0 74 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.899 116.4 39.4 -57.8 -44.1 30.4 20.2 -5.8 80 82 A S H <> S+ 0 0 83 -3,-1.1 4,-2.5 2,-0.2 5,-0.2 0.937 114.5 53.9 -70.1 -47.2 31.9 19.6 -9.3 81 83 A L H X S+ 0 0 7 -4,-3.0 4,-2.2 1,-0.2 5,-0.2 0.924 107.6 50.8 -46.5 -55.4 34.7 17.5 -7.9 82 84 A E H X S+ 0 0 30 -4,-2.8 4,-1.7 -5,-0.2 -1,-0.2 0.852 108.6 51.1 -54.2 -46.0 32.3 15.2 -6.1 83 85 A A H X S+ 0 0 55 -4,-1.3 4,-1.5 -5,-0.2 -1,-0.2 0.930 109.0 52.3 -60.1 -46.2 30.2 14.7 -9.3 84 86 A M H X S+ 0 0 36 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.860 108.7 49.4 -59.8 -39.2 33.3 13.8 -11.2 85 87 A L H X S+ 0 0 3 -4,-2.2 4,-0.9 -5,-0.2 -1,-0.2 0.875 105.2 58.3 -71.4 -30.5 34.3 11.2 -8.7 86 88 A A H < S+ 0 0 28 -4,-1.7 4,-0.3 -5,-0.2 3,-0.3 0.872 108.4 44.9 -66.7 -31.8 30.9 9.7 -8.8 87 89 A K H >< S+ 0 0 168 -4,-1.5 3,-0.7 1,-0.2 4,-0.2 0.873 109.1 57.7 -76.4 -37.7 31.2 9.1 -12.6 88 90 A R H 3< S+ 0 0 128 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.661 115.3 34.1 -68.6 -14.9 34.7 7.7 -12.3 89 91 A F T 3X S+ 0 0 25 -4,-0.9 4,-3.0 -3,-0.3 -1,-0.2 0.358 77.3 113.3-122.8 7.9 33.7 5.0 -9.8 90 92 A C T <4 S+ 0 0 87 -3,-0.7 4,-0.2 -4,-0.3 -2,-0.1 0.720 86.5 42.8 -52.6 -22.6 30.3 4.1 -11.0 91 93 A L T 4 S+ 0 0 168 -4,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.840 115.4 44.7 -90.4 -45.0 31.6 0.6 -12.0 92 94 A A T 4 S- 0 0 78 -4,-0.2 -2,-0.2 1,-0.1 -1,-0.1 0.824 126.4 -91.2 -70.1 -28.5 33.8 -0.1 -9.1 93 95 A G < - 0 0 25 -4,-3.0 2,-2.4 -7,-0.1 5,-0.3 0.481 22.3-132.8 112.2 99.9 31.1 1.0 -6.6 94 96 A Y S S+ 0 0 32 -4,-0.2 2,-0.3 -8,-0.1 -4,-0.1 -0.341 82.5 72.8 -76.4 58.3 30.9 4.6 -5.4 95 97 A T S >> S+ 0 0 55 -2,-2.4 4,-1.1 -6,-0.1 3,-1.0 -0.818 74.5 33.1-151.7-171.5 30.5 3.4 -1.8 96 98 A G H >> S- 0 0 24 -2,-0.3 4,-2.5 1,-0.2 3,-0.5 -0.142 123.5 -8.6 52.7-151.2 32.6 2.0 0.9 97 99 A L H 3> S+ 0 0 63 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.785 136.4 56.8 -45.8 -40.3 36.3 2.9 1.2 98 100 A I H <> S+ 0 0 32 -3,-1.0 4,-2.5 -5,-0.3 -1,-0.2 0.934 110.0 44.1 -61.3 -46.7 36.1 4.7 -2.2 99 101 A R H S+ 0 0 0 -4,-1.5 5,-2.8 2,-0.2 228,-0.3 0.884 110.4 45.9 -74.9 -39.9 36.9 28.6 3.4 115 117 A K H ><5S+ 0 0 43 -4,-1.8 3,-1.5 226,-0.2 -2,-0.2 0.849 105.0 60.8 -70.4 -37.4 40.5 29.8 3.8 116 118 A V H 3<5S+ 0 0 42 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.926 113.4 38.6 -53.4 -41.2 40.4 31.2 0.2 117 119 A H T 3<5S- 0 0 110 -4,-1.2 -1,-0.3 2,-0.2 -2,-0.2 0.318 107.2-127.0 -92.1 7.3 37.6 33.4 1.4 118 120 A E T < 5S+ 0 0 169 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.839 70.9 127.4 47.5 33.8 39.1 34.0 4.9 119 121 A T < - 0 0 34 -5,-2.8 223,-3.1 -6,-0.1 -1,-0.2 -0.960 68.1-109.5-125.2 143.4 35.7 32.8 6.2 120 122 A P B >> -e 342 0C 15 0, 0.0 4,-1.4 0, 0.0 3,-1.0 -0.401 36.6-116.2 -65.2 140.3 34.7 30.2 8.7 121 123 A L H >> S+ 0 0 0 221,-3.3 4,-1.8 219,-0.3 3,-0.9 0.890 113.1 53.8 -44.6 -56.7 33.0 27.2 7.0 122 124 A V H 34>S+ 0 0 1 220,-0.3 5,-2.1 1,-0.3 4,-0.3 0.832 109.0 51.9 -50.3 -34.6 29.6 27.7 8.6 123 125 A K H X45S+ 0 0 95 -3,-1.0 3,-0.8 1,-0.2 -1,-0.3 0.819 105.9 51.7 -71.6 -36.9 29.6 31.2 7.4 124 126 A L H <<5S+ 0 0 57 -4,-1.4 -1,-0.2 -3,-0.9 -2,-0.2 0.779 103.1 60.7 -68.5 -28.9 30.4 30.2 3.8 125 127 A L T 3<5S- 0 0 44 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.586 124.5-105.2 -74.8 -13.3 27.5 27.8 4.0 126 128 A G T < 5S+ 0 0 71 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.581 81.6 108.4 99.0 14.8 25.3 30.9 4.6 127 129 A A < - 0 0 23 -5,-2.1 2,-0.4 3,-0.0 -1,-0.3 -0.689 65.7-107.9-121.3 173.0 24.6 30.5 8.4 128 130 A N - 0 0 132 178,-0.3 2,-0.1 -2,-0.2 -5,-0.0 -0.830 37.7-107.3 -99.2 139.1 25.5 32.1 11.7 129 131 A A + 0 0 61 -2,-0.4 174,-0.1 178,-0.0 -1,-0.0 -0.372 48.8 165.8 -63.1 129.0 27.8 30.4 14.2 130 132 A R - 0 0 110 172,-0.2 207,-0.2 -2,-0.1 176,-0.1 -0.977 38.5-102.0-140.7 152.4 25.8 29.1 17.2 131 133 A P - 0 0 69 0, 0.0 2,-0.5 0, 0.0 205,-0.2 -0.391 32.0-147.0 -74.5 160.2 26.6 26.7 20.0 132 134 A V E -F 335 0D 9 203,-1.3 203,-3.5 -2,-0.1 181,-0.1 -0.993 17.0-119.8-130.5 125.4 25.4 23.2 19.8 133 135 A Q E -F 334 0D 73 -2,-0.5 181,-2.4 179,-0.3 2,-0.3 -0.406 40.4-173.1 -57.5 134.7 24.4 21.2 22.7 134 136 A A E -h 314 0E 1 199,-2.4 25,-0.6 179,-0.2 2,-0.4 -0.862 15.5-139.8-128.7 164.8 26.7 18.1 22.7 135 137 A Y E -h 315 0E 0 179,-2.0 181,-3.0 -2,-0.3 2,-0.6 -0.952 25.1-110.7-128.3 145.8 26.8 14.9 24.7 136 138 A D E -hi 316 161E 21 24,-2.0 26,-2.7 -2,-0.4 2,-0.8 -0.686 31.5-142.9 -81.5 122.5 29.8 13.1 26.0 137 139 A S E + i 0 162E 11 179,-2.3 26,-0.1 -2,-0.6 -117,-0.1 -0.752 26.4 170.1 -92.3 112.1 30.3 9.9 24.2 138 140 A H - 0 0 6 24,-2.7 2,-0.1 -2,-0.8 8,-0.1 -0.197 19.7-127.1-103.9-166.4 31.5 6.9 26.2 139 141 A S - 0 0 0 24,-0.1 2,-1.6 25,-0.1 25,-1.6 -0.375 47.1 -56.6-124.1-159.0 31.9 3.2 25.6 140 142 A L S S+ 0 0 40 -119,-4.2 25,-0.1 1,-0.2 -118,-0.1 -0.695 72.5 149.2 -88.1 77.9 31.0 -0.3 26.9 141 143 A D > - 0 0 16 -2,-1.6 4,-0.7 1,-0.2 5,-0.3 0.368 48.0-118.5-101.6 1.8 32.6 0.5 30.2 142 144 A G H > - 0 0 23 22,-0.3 4,-2.2 3,-0.2 5,-0.3 0.012 43.4 -62.8 79.5 165.6 30.7 -1.5 32.8 143 145 A V H > S+ 0 0 67 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.885 129.3 42.4 -51.6 -55.9 28.7 -0.3 35.8 144 146 A K H > S+ 0 0 145 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.967 119.0 38.5 -62.6 -61.0 31.5 1.4 37.7 145 147 A L H X S+ 0 0 34 -4,-0.7 4,-2.9 2,-0.2 -1,-0.2 0.818 114.9 55.2 -63.3 -33.4 33.5 3.1 34.9 146 148 A A H X S+ 0 0 1 -4,-2.2 4,-1.2 -5,-0.3 -1,-0.2 0.927 111.9 44.8 -64.0 -41.8 30.3 4.1 33.1 147 149 A T H X S+ 0 0 16 -4,-1.6 4,-1.7 -5,-0.3 3,-0.3 0.909 113.5 49.3 -68.5 -39.0 29.2 5.7 36.3 148 150 A E H X S+ 0 0 94 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.940 109.1 52.6 -65.3 -45.1 32.5 7.3 37.0 149 151 A R H X S+ 0 0 21 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.738 108.2 51.7 -64.9 -23.0 32.7 8.7 33.5 150 152 A A H X S+ 0 0 0 -4,-1.2 4,-2.3 -3,-0.3 5,-0.3 0.861 104.1 54.0 -82.9 -38.4 29.2 10.4 33.7 151 153 A V H X S+ 0 0 52 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.966 111.5 47.4 -61.0 -43.4 29.8 12.2 37.0 152 154 A T H X S+ 0 0 63 -4,-1.9 4,-1.9 2,-0.2 5,-0.2 0.956 109.4 54.5 -58.7 -49.3 32.9 13.7 35.4 153 155 A A H ><>S+ 0 0 2 -4,-1.8 5,-2.2 1,-0.3 3,-1.2 0.926 113.2 40.6 -44.1 -65.0 30.8 14.6 32.2 154 156 A A H ><5S+ 0 0 36 -4,-2.3 3,-1.6 1,-0.3 -1,-0.3 0.809 109.9 60.5 -54.2 -36.6 28.2 16.5 34.1 155 157 A E H 3<5S+ 0 0 147 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.850 104.6 49.7 -60.5 -34.5 31.0 17.9 36.2 156 158 A L T <<5S- 0 0 127 -4,-1.9 177,-0.5 -3,-1.2 -1,-0.3 0.331 132.3 -96.5 -86.6 6.7 32.4 19.4 33.0 157 159 A G T < 5S+ 0 0 27 -3,-1.6 -3,-0.3 1,-0.3 -2,-0.1 0.404 73.8 148.6 96.8 -3.3 29.0 20.8 32.3 158 160 A F < - 0 0 10 -5,-2.2 -1,-0.3 -6,-0.2 -23,-0.1 -0.337 34.1-160.1 -66.2 149.8 27.6 18.0 30.0 159 161 A R S S+ 0 0 133 -25,-0.6 30,-2.3 1,-0.3 2,-0.3 0.198 72.8 18.4-114.3 11.3 23.9 17.4 30.1 160 162 A A E - j 0 189E 0 28,-0.2 -24,-2.0 -26,-0.1 2,-0.3 -0.841 59.8-161.0-177.7 138.5 23.9 14.0 28.6 161 163 A V E -ij 136 190E 0 28,-1.9 30,-2.0 -2,-0.3 2,-0.5 -0.878 16.6-134.8-120.1 162.5 26.3 11.2 28.0 162 164 A K E -ij 137 191E 2 -26,-2.7 -24,-2.7 -2,-0.3 2,-0.3 -0.971 23.4-170.9-117.8 129.1 26.0 8.3 25.7 163 165 A T E - j 0 192E 1 28,-2.8 30,-2.0 -2,-0.5 2,-0.6 -0.901 20.9-122.2-120.2 155.3 26.9 4.8 26.8 164 166 A K E + j 0 193E 4 -25,-1.6 -22,-0.3 -2,-0.3 -23,-0.2 -0.802 35.3 166.6 -95.1 125.4 27.3 1.4 25.1 165 167 A I + 0 0 0 28,-1.4 -25,-0.0 -2,-0.6 8,-0.0 -0.370 28.4 119.6-116.4-162.9 25.2 -1.5 26.2 166 168 A G + 0 0 21 -2,-0.1 4,-0.1 3,-0.1 -1,-0.1 0.765 40.3 171.3 103.7 41.6 24.4 -4.9 24.8 167 169 A Y - 0 0 30 2,-0.3 6,-0.1 1,-0.1 -1,-0.1 -0.355 53.8 -94.0 -75.9 164.0 25.7 -7.1 27.7 168 170 A P S S+ 0 0 122 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.755 113.0 43.4 -51.9 -21.8 25.0 -10.8 27.6 169 171 A A S >> S- 0 0 37 1,-0.1 3,-2.1 0, 0.0 4,-1.4 -0.987 75.4-135.4-134.4 135.2 22.0 -10.1 29.7 170 172 A L H 3> S+ 0 0 41 -2,-0.4 4,-2.2 1,-0.3 5,-0.2 0.771 106.8 67.3 -46.9 -31.7 19.3 -7.5 29.6 171 173 A D H 3> S+ 0 0 124 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.847 99.7 47.6 -62.8 -34.4 19.9 -7.3 33.3 172 174 A Q H <> S+ 0 0 78 -3,-2.1 4,-2.6 2,-0.2 5,-0.3 0.880 106.3 56.8 -73.9 -40.6 23.3 -5.9 32.8 173 175 A D H X S+ 0 0 0 -4,-1.4 4,-2.0 1,-0.2 -2,-0.2 0.948 111.6 43.9 -53.1 -49.9 22.1 -3.3 30.3 174 176 A L H X S+ 0 0 13 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.858 108.4 57.9 -62.8 -43.4 19.7 -2.1 33.0 175 177 A A H X S+ 0 0 41 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.965 108.3 45.9 -53.6 -56.7 22.3 -2.1 35.7 176 178 A V H X S+ 0 0 2 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.913 113.6 49.8 -52.3 -46.6 24.5 0.1 33.8 177 179 A V H X S+ 0 0 3 -4,-2.0 4,-1.7 -5,-0.3 -1,-0.2 0.895 110.7 47.9 -65.8 -37.8 21.7 2.4 33.0 178 180 A R H X S+ 0 0 119 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.870 107.0 56.1 -69.8 -39.3 20.4 2.7 36.5 179 181 A S H X S+ 0 0 21 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.888 108.6 47.2 -62.5 -38.8 23.7 3.4 38.1 180 182 A I H X S+ 0 0 1 -4,-1.5 4,-2.0 -5,-0.2 5,-0.3 0.930 111.2 51.3 -67.7 -43.8 24.3 6.4 35.9 181 183 A R H X S+ 0 0 41 -4,-1.7 4,-3.5 2,-0.2 -2,-0.2 0.892 110.6 48.0 -61.4 -41.0 20.8 7.7 36.5 182 184 A Q H < S+ 0 0 134 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.963 112.3 50.5 -61.6 -48.8 21.3 7.5 40.2 183 185 A A H < S+ 0 0 36 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.785 126.0 24.2 -57.8 -34.4 24.7 9.2 39.9 184 186 A V H < S- 0 0 35 -4,-2.0 3,-0.2 1,-0.1 -2,-0.2 0.663 101.2-126.5-113.2 -20.0 23.3 12.0 37.8 185 187 A G < - 0 0 28 -4,-3.5 3,-0.2 -5,-0.3 -1,-0.1 -0.131 37.1 -65.4 94.9 166.4 19.6 12.5 38.5 186 188 A D S S+ 0 0 148 1,-0.2 2,-1.0 -4,-0.1 -1,-0.2 0.656 118.3 72.0 -68.7 -17.6 16.4 12.6 36.4 187 189 A D S S+ 0 0 124 -3,-0.2 2,-0.3 2,-0.1 -1,-0.2 -0.441 84.6 87.3 -97.4 60.0 17.4 15.9 34.6 188 190 A F S S- 0 0 20 -2,-1.0 2,-0.3 -3,-0.2 -28,-0.2 -0.985 74.6-114.0-155.5 144.9 20.1 14.3 32.5 189 191 A G E -j 160 0E 13 -30,-2.3 -28,-1.9 -2,-0.3 2,-0.4 -0.621 21.8-173.2 -89.5 142.6 20.3 12.6 29.2 190 192 A I E -j 161 0E 0 -2,-0.3 26,-3.3 24,-0.3 27,-0.7 -0.927 4.0-175.8-132.3 104.5 21.2 9.0 28.7 191 193 A M E -jk 162 217E 0 -30,-2.0 -28,-2.8 -2,-0.4 2,-0.4 -0.876 12.3-155.4 -98.1 134.7 21.6 7.8 25.2 192 194 A V E -jk 163 218E 0 25,-2.4 27,-2.3 -2,-0.5 2,-0.5 -0.885 5.7-158.3-115.3 148.7 22.3 4.1 24.7 193 195 A D E -jk 164 219E 5 -30,-2.0 -28,-1.4 -2,-0.4 -170,-0.2 -0.958 14.5-178.3-130.6 116.6 24.0 2.3 21.9 194 196 A Y > - 0 0 0 25,-2.3 3,-1.2 -2,-0.5 26,-0.2 0.491 35.7-137.8 -88.0 -8.8 23.6 -1.3 21.1 195 197 A N T 3 - 0 0 20 24,-0.5 25,-0.2 1,-0.3 29,-0.1 0.892 60.4 -65.5 55.7 46.7 26.0 -1.1 18.2 196 198 A Q T 3 S+ 0 0 62 24,-4.7 -1,-0.3 23,-0.2 26,-0.2 0.789 100.5 133.9 47.5 36.2 23.9 -3.3 15.9 197 199 A S < + 0 0 40 -3,-1.2 2,-0.3 23,-0.5 25,-0.2 0.399 46.0 69.5-100.5 6.8 24.3 -6.2 18.2 198 200 A L S S- 0 0 23 23,-2.1 25,-0.4 22,-0.2 2,-0.1 -0.887 71.3-120.0-124.4 159.9 20.8 -7.6 18.5 199 201 A D > - 0 0 95 -2,-0.3 4,-2.0 23,-0.1 5,-0.1 -0.285 41.7-100.8 -82.2 173.4 18.2 -9.4 16.5 200 202 A V H > S+ 0 0 8 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.955 119.2 44.7 -64.2 -53.4 14.8 -7.8 15.9 201 203 A P H > S+ 0 0 90 0, 0.0 4,-2.0 0, 0.0 3,-0.3 0.953 115.4 48.7 -58.4 -46.6 12.8 -9.7 18.5 202 204 A A H > S+ 0 0 29 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.862 107.9 55.0 -61.8 -35.2 15.5 -9.2 21.1 203 205 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.856 106.2 52.2 -66.8 -33.2 15.8 -5.5 20.3 204 206 A I H X S+ 0 0 39 -4,-1.9 4,-1.8 -3,-0.3 -2,-0.2 0.927 111.7 45.8 -66.0 -45.2 12.0 -5.2 21.0 205 207 A K H X S+ 0 0 150 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.951 118.4 41.8 -62.6 -50.7 12.4 -6.9 24.4 206 208 A R H X S+ 0 0 32 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.862 113.3 51.8 -67.9 -37.4 15.4 -4.9 25.4 207 209 A S H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.900 106.9 52.9 -70.9 -35.1 14.2 -1.6 24.1 208 210 A Q H X S+ 0 0 70 -4,-1.8 4,-1.3 -5,-0.2 -2,-0.2 0.957 108.7 49.9 -64.2 -45.7 10.9 -1.9 25.9 209 211 A A H >X S+ 0 0 22 -4,-1.8 3,-1.1 1,-0.2 4,-1.1 0.966 113.6 45.5 -54.7 -53.8 12.6 -2.5 29.2 210 212 A L H 3X>S+ 0 0 0 -4,-2.2 4,-1.6 1,-0.3 5,-0.9 0.822 101.2 66.8 -57.4 -37.4 14.9 0.5 28.7 211 213 A Q H 3<5S+ 0 0 40 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.848 100.7 52.8 -50.3 -38.2 12.0 2.6 27.6 212 214 A Q H <<5S+ 0 0 138 -4,-1.3 -1,-0.3 -3,-1.1 -2,-0.2 0.863 104.1 53.3 -66.0 -42.2 10.8 2.2 31.1 213 215 A E H <5S- 0 0 62 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.760 117.5-113.8 -69.5 -23.5 14.1 3.4 32.5 214 216 A G T <5 - 0 0 37 -4,-1.6 -24,-0.3 1,-0.1 -3,-0.2 0.877 42.7-177.3 95.7 48.3 13.8 6.5 30.5 215 217 A V < - 0 0 9 -5,-0.9 -24,-0.2 1,-0.1 3,-0.1 -0.432 29.6-134.1 -78.3 152.1 16.6 6.5 27.9 216 218 A T S S- 0 0 47 -26,-3.3 2,-0.3 1,-0.3 -25,-0.2 0.906 81.7 -17.3 -66.5 -43.0 16.9 9.4 25.6 217 219 A W E -k 191 0E 1 -27,-0.7 -25,-2.4 22,-0.1 2,-0.6 -0.972 53.1-129.3-164.0 152.7 17.3 7.2 22.6 218 220 A I E -kl 192 241E 0 22,-2.2 24,-3.4 -2,-0.3 2,-0.4 -0.936 33.3-158.4-108.3 113.3 18.1 3.7 21.4 219 221 A E E -kl 193 242E 0 -27,-2.3 -25,-2.3 -2,-0.6 -24,-0.5 -0.840 56.6 -18.9-105.5 134.7 20.8 3.7 18.8 220 222 A E + 0 0 1 22,-2.2 -24,-4.7 -2,-0.4 -23,-0.5 0.856 65.6 170.5 37.6 66.0 21.6 1.0 16.2 221 223 A P + 0 0 0 0, 0.0 -23,-2.1 0, 0.0 2,-0.2 0.870 62.5 21.6 -65.1 -46.2 19.8 -1.9 17.8 222 224 A T S S- 0 0 6 1,-0.2 -26,-0.2 -25,-0.2 -23,-0.1 -0.539 112.1 -44.0-117.4-175.8 20.1 -4.2 14.9 223 225 A L > - 0 0 92 -25,-0.4 3,-1.3 -2,-0.2 7,-0.2 -0.265 56.9-127.7 -50.9 131.0 22.3 -4.7 11.8 224 226 A Q T 3 S+ 0 0 36 1,-0.3 -1,-0.1 -4,-0.1 6,-0.1 0.820 103.4 51.5 -55.4 -39.8 22.7 -1.3 10.2 225 227 A H T 3 S+ 0 0 121 1,-0.2 2,-2.0 2,-0.1 -1,-0.3 0.615 84.0 95.2 -77.3 -10.8 21.6 -2.3 6.7 226 228 A D <> + 0 0 48 -3,-1.3 4,-2.2 1,-0.2 5,-0.2 -0.460 45.3 161.8 -81.5 73.7 18.4 -3.9 7.9 227 229 A Y H > S+ 0 0 32 -2,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.899 73.6 48.8 -56.0 -51.1 16.2 -0.8 7.5 228 230 A E H > S+ 0 0 98 -3,-0.2 4,-1.5 2,-0.2 3,-0.4 0.905 108.5 55.4 -56.2 -47.0 12.9 -2.7 7.6 229 231 A G H >> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 3,-0.7 0.933 107.2 49.6 -50.8 -52.1 14.1 -4.5 10.7 230 232 A H H 3X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.3 -1,-0.3 0.741 107.4 55.8 -58.6 -30.7 14.7 -1.1 12.4 231 233 A Q H 3X S+ 0 0 71 -4,-1.4 4,-1.4 -3,-0.4 -1,-0.3 0.812 106.3 50.5 -71.8 -35.0 11.2 -0.1 11.3 232 234 A R H < S+ 0 0 0 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.969 113.2 48.9 -61.3 -52.3 11.6 -2.3 16.2 234 236 A Q H >< S+ 0 0 8 -4,-2.3 3,-1.9 27,-0.3 -1,-0.2 0.824 100.8 64.9 -56.4 -34.2 10.6 1.3 16.1 235 237 A S H 3< S+ 0 0 69 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.737 101.1 51.1 -65.0 -21.0 7.1 0.5 15.5 236 238 A K T << S+ 0 0 110 -3,-1.7 2,-0.3 -4,-0.6 -1,-0.3 0.269 105.1 74.6 -96.7 6.2 6.9 -1.1 18.9 237 239 A L < - 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