==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 01-AUG-11 3T8Q . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME FA . SOURCE 2 ORGANISM_SCIENTIFIC: HOEFLEA PHOTOTROPHICA; . AUTHOR R.AGARWAL,S.CHAMALA,B.EVANS,R.FOTI,A.GIZZI,B.HILLERICH,A.KAR . 736 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26435.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 512 69.6 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 . 68 9.2 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 24 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 227 30.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.6 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 7 1 0 0 0 2 3 4 4 3 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 3 3 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 . 7 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 2 0 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 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 71 0, 0.0 55,-2.7 0, 0.0 56,-0.5 0.000 360.0 360.0 360.0 124.9 14.5 11.4 50.7 2 2 A K B -A 55 0A 79 53,-0.3 20,-2.2 54,-0.1 2,-0.7 -0.802 360.0-104.0-115.9 156.1 18.2 11.2 49.7 3 3 A I E +B 21 0B 0 51,-2.3 50,-2.8 48,-0.4 18,-0.3 -0.666 41.5 170.8 -77.4 115.6 19.8 10.4 46.4 4 4 A A E + 0 0 15 16,-2.3 362,-3.0 -2,-0.7 2,-0.3 0.828 60.4 15.6 -93.6 -36.2 21.2 6.8 46.7 5 5 A D E -BC 20 365B 36 15,-1.9 15,-2.6 360,-0.2 2,-0.4 -0.997 52.1-164.4-143.6 143.1 22.3 5.9 43.1 6 6 A I E -BC 19 364B 0 358,-2.6 358,-2.6 -2,-0.3 2,-0.4 -1.000 21.0-175.5-126.9 120.6 23.0 7.8 39.9 7 7 A E E -BC 18 363B 31 11,-2.5 11,-2.7 -2,-0.4 2,-0.4 -0.937 11.2-160.4-120.6 146.2 23.1 5.6 36.8 8 8 A T E -BC 17 362B 1 354,-2.8 354,-2.0 -2,-0.4 2,-0.4 -0.947 6.1-168.5-120.9 149.1 23.9 6.4 33.2 9 9 A F E +BC 16 361B 28 7,-2.0 7,-2.6 -2,-0.4 2,-0.3 -0.952 31.3 165.3-135.0 107.8 23.1 4.4 30.1 10 10 A A E +BC 15 360B 5 350,-2.3 350,-2.7 -2,-0.4 5,-0.3 -0.892 32.4 178.1-131.2 153.2 25.0 5.7 27.1 11 11 A N - 0 0 56 3,-2.4 348,-0.1 -2,-0.3 26,-0.0 -0.712 62.7 -80.1-129.2-164.7 26.3 5.3 23.5 12 12 A E S S+ 0 0 113 -2,-0.2 24,-1.9 24,-0.2 23,-0.9 0.715 127.5 35.7 -72.5 -17.6 28.3 7.9 21.6 13 13 A F S S+ 0 0 63 1,-0.3 21,-2.4 22,-0.2 2,-0.4 0.832 120.8 25.0-100.5 -39.5 25.1 10.0 20.8 14 14 A V - 0 0 0 19,-0.2 -3,-2.4 308,-0.1 2,-0.4 -0.976 53.1-172.3-134.3 140.1 22.7 9.8 23.7 15 15 A C E -B 10 0B 0 16,-0.4 16,-2.1 -2,-0.4 -5,-0.3 -0.972 10.8-156.8-134.5 120.1 23.0 9.1 27.4 16 16 A F E -BD 9 30B 0 -7,-2.6 -7,-2.0 -2,-0.4 2,-0.4 -0.637 8.0-146.8 -88.5 155.2 20.1 8.7 29.8 17 17 A V E -BD 8 29B 0 12,-2.4 12,-2.6 -2,-0.2 2,-0.5 -0.971 10.0-170.1-123.5 130.6 20.3 9.3 33.5 18 18 A K E -BD 7 28B 52 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.4 -0.981 5.1-165.0-121.3 125.7 18.4 7.4 36.2 19 19 A V E -BD 6 27B 0 8,-2.6 8,-1.8 -2,-0.5 2,-0.4 -0.853 3.4-167.9-105.5 137.2 18.3 8.6 39.8 20 20 A T E -BD 5 26B 18 -15,-2.6 -16,-2.3 -2,-0.4 -15,-1.9 -0.995 11.4-141.4-122.1 137.8 17.2 6.4 42.6 21 21 A T E > -B 3 0B 3 4,-2.8 3,-2.1 -2,-0.4 -18,-0.2 -0.397 31.9-102.1 -88.3 169.4 16.4 7.5 46.2 22 22 A D T 3 S+ 0 0 85 -20,-2.2 -19,-0.1 1,-0.3 -1,-0.1 0.597 125.4 51.7 -67.3 -12.2 17.2 5.7 49.3 23 23 A S T 3 S- 0 0 74 -21,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.284 123.9-104.3-104.4 11.3 13.6 4.6 49.6 24 24 A G S < S+ 0 0 50 -3,-2.1 2,-0.1 1,-0.3 -2,-0.1 0.430 71.2 140.8 90.8 2.0 13.7 3.3 45.9 25 25 A E - 0 0 66 -5,-0.0 -4,-2.8 1,-0.0 2,-0.3 -0.490 33.9-160.4 -71.4 148.1 11.7 6.0 44.0 26 26 A T E -D 20 0B 35 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.900 20.0-172.2-130.5 161.3 13.2 6.8 40.6 27 27 A G E -D 19 0B 0 -8,-1.8 -8,-2.6 -2,-0.3 2,-0.4 -0.986 12.7-146.4-148.5 156.9 13.3 9.4 37.8 28 28 A W E +D 18 0B 41 -2,-0.3 -10,-0.2 -10,-0.2 2,-0.2 -0.969 25.8 149.0-124.6 134.2 14.8 9.4 34.3 29 29 A G E -D 17 0B 0 -12,-2.6 -12,-2.4 -2,-0.4 2,-0.3 -0.685 30.6-120.5-142.1-157.3 16.3 12.2 32.3 30 30 A Q E -D 16 0B 0 53,-0.3 -14,-0.2 -14,-0.3 57,-0.2 -0.990 8.1-134.0-153.3 139.0 18.9 12.8 29.7 31 31 A V - 0 0 0 -16,-2.1 -16,-0.4 -2,-0.3 260,-0.2 -0.403 54.7 -71.0 -76.6 167.4 22.1 14.7 29.1 32 32 A A - 0 0 0 228,-0.4 -1,-0.2 48,-0.4 7,-0.1 -0.328 58.7-107.7 -56.6 141.1 22.7 16.7 25.9 33 33 A P S S+ 0 0 2 0, 0.0 -19,-0.2 0, 0.0 -20,-0.1 -0.160 78.2 62.1 -64.8 158.3 23.2 14.5 22.8 34 34 A Y S S+ 0 0 64 -21,-2.4 -21,-0.2 -22,-0.0 5,-0.2 0.625 107.1 13.1 92.9 127.1 26.7 14.1 21.2 35 35 A Y S >> S+ 0 0 54 -23,-0.9 4,-2.0 1,-0.1 3,-1.6 0.846 82.8 158.0 51.2 37.0 30.0 12.7 22.7 36 36 A A H 3> + 0 0 0 -24,-1.9 4,-2.1 1,-0.3 -24,-0.2 0.743 60.6 61.4 -71.9 -25.4 27.4 11.5 25.2 37 37 A D H 3> S+ 0 0 43 -25,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.730 106.3 46.8 -68.9 -26.8 29.7 8.7 26.4 38 38 A I H <> S+ 0 0 0 -3,-1.6 4,-2.0 -26,-0.2 3,-0.4 0.907 109.9 53.3 -74.9 -48.3 32.3 11.4 27.5 39 39 A T H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.877 104.2 57.6 -51.4 -38.9 29.5 13.5 29.1 40 40 A A H X S+ 0 0 5 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.910 106.1 48.1 -59.2 -44.4 28.6 10.3 31.2 41 41 A Q H X S+ 0 0 41 -4,-0.9 4,-2.4 -3,-0.4 5,-0.2 0.906 110.6 51.3 -65.3 -42.2 32.1 10.1 32.6 42 42 A V H X>S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.5 0.930 108.1 54.0 -56.5 -44.2 32.0 13.8 33.5 43 43 A L H X>S+ 0 0 0 -4,-2.7 5,-3.2 1,-0.2 4,-1.6 0.958 112.7 41.8 -56.8 -51.2 28.7 13.2 35.3 44 44 A H H <5S+ 0 0 8 -4,-2.2 -1,-0.2 3,-0.2 -2,-0.2 0.860 123.4 36.9 -64.6 -36.5 30.1 10.3 37.4 45 45 A R H <5S+ 0 0 56 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.741 132.1 19.9 -89.1 -26.6 33.4 12.1 38.2 46 46 A Q H <5S+ 0 0 0 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.400 130.9 30.4-126.7 -9.2 32.4 15.7 38.6 47 47 A V T >X> -A 2 0A 62 0, 0.0 3,-0.9 0, 0.0 -53,-0.3 -0.288 38.5-148.5 -52.8 120.1 18.0 15.7 49.5 56 56 A A T 3 S+ 0 0 1 -55,-2.7 37,-0.1 1,-0.2 -54,-0.1 0.764 93.9 51.5 -64.9 -28.1 16.5 14.4 46.2 57 57 A L T 3 S+ 0 0 95 -56,-0.5 2,-1.4 1,-0.2 3,-0.3 0.628 88.9 84.9 -85.1 -13.9 13.8 17.0 46.1 58 58 A D <> + 0 0 71 -3,-0.9 4,-1.1 1,-0.2 -1,-0.2 -0.584 42.9 153.3 -94.2 77.9 16.3 20.0 46.5 59 59 A I H > + 0 0 10 -2,-1.4 4,-2.4 1,-0.2 5,-0.3 0.871 66.7 65.6 -73.4 -37.3 17.4 20.5 42.8 60 60 A D H > S+ 0 0 110 -3,-0.3 4,-1.7 1,-0.2 5,-0.2 0.897 99.7 51.2 -51.0 -46.7 18.1 24.2 43.5 61 61 A Y H > S+ 0 0 78 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.938 112.4 46.0 -59.2 -43.7 20.9 23.4 45.9 62 62 A L H X S+ 0 0 1 -4,-1.1 4,-2.5 1,-0.2 -2,-0.2 0.931 114.2 44.2 -67.2 -47.2 22.6 21.0 43.4 63 63 A V H < S+ 0 0 11 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.807 117.3 48.6 -74.8 -21.2 22.4 23.1 40.3 64 64 A D H < S+ 0 0 79 -4,-1.7 4,-0.4 -5,-0.3 -1,-0.2 0.881 119.0 34.3 -78.2 -41.9 23.6 26.1 42.3 65 65 A I H >X S+ 0 0 26 -4,-2.3 4,-2.4 -5,-0.2 3,-0.7 0.796 102.5 69.0 -90.2 -30.1 26.5 24.6 44.0 66 66 A I H 3X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.3 -3,-0.1 0.932 95.5 55.3 -63.4 -43.8 28.0 22.1 41.5 67 67 A P H 34 S+ 0 0 19 0, 0.0 -1,-0.3 0, 0.0 6,-0.2 0.798 113.0 45.2 -55.2 -28.1 29.3 24.8 39.1 68 68 A E H X4 S+ 0 0 29 -3,-0.7 3,-1.4 -4,-0.4 -2,-0.2 0.855 107.9 54.0 -81.7 -38.2 31.2 26.3 42.0 69 69 A K H 3< S+ 0 0 97 -4,-2.4 -1,-0.2 1,-0.3 3,-0.2 0.849 120.6 35.6 -59.8 -34.3 32.5 23.0 43.4 70 70 A E T >< S+ 0 0 14 -4,-2.2 3,-2.4 -5,-0.2 -1,-0.3 -0.254 75.5 141.5-112.2 43.4 33.9 22.5 39.8 71 71 A H T < + 0 0 6 -3,-1.4 -1,-0.1 1,-0.3 -2,-0.1 0.555 64.2 70.0 -65.0 -11.7 34.8 26.2 39.1 72 72 A K T 3 S+ 0 0 50 1,-0.2 -1,-0.3 -3,-0.2 -4,-0.1 0.555 96.2 57.1 -79.8 -5.5 38.0 25.0 37.3 73 73 A F < + 0 0 8 -3,-2.4 5,-0.2 -6,-0.2 -1,-0.2 -0.543 68.6 168.1-126.3 62.5 35.7 23.6 34.5 74 74 A P + 0 0 12 0, 0.0 372,-2.7 0, 0.0 373,-0.2 -0.356 44.9 39.8 -67.0 153.8 33.6 26.4 33.2 75 75 A G B > S-E 445 0C 4 370,-0.3 4,-1.4 1,-0.2 370,-0.3 -0.583 97.9 -20.9 108.9-163.2 31.8 25.6 30.0 76 76 A S H > S+ 0 0 6 368,-2.5 4,-3.1 -2,-0.2 5,-0.2 0.840 111.9 50.4 -68.0 -58.0 29.9 22.8 28.2 77 77 A Y H > S+ 0 0 8 2,-0.2 4,-2.9 367,-0.2 5,-0.2 0.904 110.7 49.5 -58.4 -42.1 30.5 19.3 29.5 78 78 A L H > S+ 0 0 2 -5,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.958 115.0 46.3 -60.0 -45.3 29.9 20.1 33.2 79 79 A R H X S+ 0 0 11 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.908 109.8 52.7 -64.2 -40.1 26.7 21.8 32.2 80 80 A R H X S+ 0 0 0 -4,-3.1 4,-1.1 1,-0.2 -48,-0.4 0.927 112.2 46.2 -59.5 -44.4 25.7 18.9 29.9 81 81 A A H >X S+ 0 0 0 -4,-2.9 4,-1.5 1,-0.2 3,-0.6 0.927 109.8 54.0 -66.4 -43.2 26.3 16.5 32.8 82 82 A L H 3X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.873 103.1 56.8 -59.2 -39.0 24.4 18.7 35.3 83 83 A G H 3X S+ 0 0 0 -4,-2.1 4,-2.6 177,-0.3 -53,-0.3 0.821 101.9 56.7 -64.5 -31.5 21.3 18.8 33.0 84 84 A G H S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 4,-0.7 0.926 111.3 44.6 -59.8 -45.6 6.7 14.4 38.8 95 95 A R H <5S+ 0 0 93 -4,-2.7 -1,-0.2 250,-0.2 -2,-0.2 0.828 111.2 53.7 -66.2 -36.9 6.3 10.7 39.5 96 96 A L H <5S+ 0 0 70 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.905 118.0 35.4 -62.7 -42.5 6.2 11.2 43.3 97 97 A E H <5S- 0 0 81 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.467 108.7-121.3 -89.5 -7.3 3.4 13.8 43.0 98 98 A G T <5S+ 0 0 46 -4,-0.7 -3,-0.2 1,-0.2 -4,-0.1 0.883 71.2 122.3 65.9 40.9 1.7 12.1 40.1 99 99 A K < - 0 0 80 -5,-2.5 247,-3.4 -6,-0.2 -1,-0.2 -0.964 67.1-110.4-135.8 146.7 2.0 15.2 37.9 100 100 A P B >> -f 346 0D 2 0, 0.0 4,-0.9 0, 0.0 3,-0.9 -0.472 39.3-111.7 -66.8 153.2 3.5 16.0 34.5 101 101 A V H >> S+ 0 0 0 245,-1.8 3,-1.2 1,-0.2 4,-1.2 0.895 115.6 64.4 -54.5 -42.1 6.6 18.2 34.8 102 102 A C H 34>S+ 0 0 0 244,-0.3 5,-3.0 1,-0.3 3,-0.5 0.844 101.2 50.9 -51.6 -40.1 4.7 21.2 33.1 103 103 A E H X45S+ 0 0 75 -3,-0.9 3,-0.9 1,-0.2 -1,-0.3 0.800 104.6 56.9 -66.3 -28.9 2.3 21.2 36.1 104 104 A L H <<5S+ 0 0 24 -3,-1.2 -1,-0.2 -4,-0.9 -2,-0.2 0.744 109.2 47.3 -69.8 -28.9 5.2 21.4 38.6 105 105 A I T 3<5S- 0 0 24 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.069 130.5 -86.5-109.4 18.8 6.5 24.5 36.9 106 106 A G T < 5S+ 0 0 69 -3,-0.9 -3,-0.2 1,-0.3 -2,-0.1 0.477 92.3 97.9 101.2 6.1 3.3 26.4 36.7 107 107 A G < - 0 0 17 -5,-3.0 -1,-0.3 -6,-0.2 195,-0.2 -0.260 58.6-118.7-111.0-154.6 1.7 25.2 33.5 108 108 A T - 0 0 74 193,-1.2 233,-0.1 190,-0.1 2,-0.1 -0.945 29.9 -96.4-145.6 145.2 -0.9 22.7 32.2 109 109 A P S S+ 0 0 37 0, 0.0 2,-0.3 0, 0.0 233,-0.2 -0.429 72.1 96.2 -64.2 153.9 -1.0 19.7 29.8 110 110 A G E -G 341 0E 20 231,-1.2 231,-2.7 232,-0.1 2,-0.2 -0.982 67.4 -39.6 156.0-165.7 -2.1 20.6 26.2 111 111 A T E -G 340 0E 61 -2,-0.3 2,-0.4 229,-0.2 229,-0.2 -0.497 31.6-157.7 -98.4 160.8 -0.7 21.5 22.8 112 112 A V E -G 339 0E 16 227,-2.3 227,-2.5 -2,-0.2 2,-0.1 -0.994 25.9-121.8-130.1 126.7 2.2 23.4 21.5 113 113 A R E -G 338 0E 74 -2,-0.4 197,-2.9 225,-0.2 2,-0.3 -0.435 37.7-152.7 -59.9 133.1 2.3 24.9 17.9 114 114 A A E -i 310 0F 0 223,-2.6 28,-0.6 195,-0.3 2,-0.4 -0.858 14.2-147.9-112.3 151.1 5.4 23.4 16.2 115 115 A Y E -i 311 0F 0 195,-2.5 197,-2.3 -2,-0.3 2,-0.5 -0.955 25.7-124.0-110.3 134.1 7.7 24.6 13.5 116 116 A G E -ij 312 144F 0 27,-2.5 29,-2.4 -2,-0.4 2,-0.6 -0.656 30.1-153.5 -76.3 124.6 9.3 22.0 11.3 117 117 A S E -ij 313 145F 0 195,-2.7 197,-2.2 -2,-0.5 2,-0.4 -0.884 5.9-155.6-113.6 120.4 13.0 22.6 11.5 118 118 A S - 0 0 0 27,-2.9 195,-0.0 -2,-0.6 10,-0.0 -0.746 8.4-174.0 -90.7 134.7 15.3 21.5 8.7 119 119 A M + 0 0 17 -2,-0.4 2,-0.2 27,-0.1 -1,-0.1 0.534 50.1 103.9-101.8 -5.7 18.9 20.9 9.7 120 120 A K + 0 0 42 1,-0.1 27,-0.5 2,-0.0 -2,-0.1 -0.571 34.5 172.6 -89.8 141.8 20.4 20.4 6.2 121 121 A R S S+ 0 0 22 -2,-0.2 -1,-0.1 25,-0.1 28,-0.0 0.481 80.5 74.6-107.8 -14.5 22.5 22.8 4.1 122 122 A D S S+ 0 0 127 2,-0.1 2,-0.1 36,-0.0 -2,-0.0 0.718 75.3 91.1 -60.4 -37.1 23.0 20.0 1.7 123 123 A I S S- 0 0 22 1,-0.1 0, 0.0 2,-0.1 0, 0.0 -0.451 78.7-118.5 -73.2 142.9 19.6 20.1 0.2 124 124 A T > - 0 0 60 -2,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.416 28.5-109.9 -74.2 155.9 18.9 22.2 -2.8 125 125 A P H > S+ 0 0 2 0, 0.0 4,-2.8 0, 0.0 5,-0.1 0.909 119.1 49.4 -52.1 -44.9 16.3 25.1 -2.5 126 126 A K H > S+ 0 0 148 2,-0.2 4,-2.7 1,-0.2 5,-0.1 0.871 111.7 47.8 -64.5 -39.1 13.8 23.2 -4.7 127 127 A D H > S+ 0 0 98 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.862 112.6 48.7 -65.5 -37.8 14.2 20.0 -2.7 128 128 A E H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.950 111.1 51.1 -70.7 -43.5 13.7 21.8 0.5 129 129 A A H X S+ 0 0 11 -4,-2.8 4,-2.4 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14.5 13.7 396 26 B T E -U 390 0I 25 -6,-0.2 2,-0.3 66,-0.1 -6,-0.2 -0.891 18.8-171.7-134.3 157.9 58.4 14.7 17.1 397 27 B G E -U 389 0I 0 -8,-1.7 -8,-2.8 -2,-0.3 2,-0.4 -0.977 14.7-142.4-148.5 157.7 57.5 17.1 19.8 398 28 B W E +U 388 0I 58 -2,-0.3 -10,-0.2 -10,-0.2 2,-0.2 -0.935 25.9 155.3-121.5 136.2 56.0 16.6 23.3 399 29 B G E -U 387 0I 0 -12,-3.1 -12,-2.1 -2,-0.4 2,-0.3 -0.673 27.2-127.1-136.5-161.9 53.6 18.8 25.2 400 30 B Q E -U 386 0I 0 53,-0.3 -14,-0.2 -14,-0.3 57,-0.2 -0.990 7.6-135.2-153.7 142.8 51.0 18.4 27.9 401 31 B V - 0 0 0 -16,-2.1 -16,-0.4 -2,-0.3 260,-0.1 -0.474 53.9 -69.1 -83.5 166.7 47.3 19.2 28.5 402 32 B A - 0 0 0 228,-0.4 -1,-0.2 48,-0.2 7,-0.1 -0.305 59.2-110.6 -46.8 140.3 46.0 20.9 31.8 403 33 B P S S+ 0 0 4 0, 0.0 -19,-0.2 0, 0.0 -20,-0.1 -0.153 78.2 64.1 -67.4 162.9 46.3 18.5 34.8 404 34 B Y S S+ 0 0 66 -21,-2.1 -21,-0.2 4,-0.0 5,-0.2 0.733 107.4 14.6 90.6 124.6 43.2 17.1 36.5 405 35 B Y S >> S+ 0 0 54 -23,-0.9 4,-2.1 1,-0.1 3,-1.1 0.833 81.5 156.3 51.7 33.2 40.7 14.6 34.9 406 36 B A H 3> + 0 0 0 -24,-1.7 4,-2.4 1,-0.3 -24,-0.2 0.788 60.8 62.7 -62.1 -32.5 43.5 14.3 32.4 407 37 B D H 3> S+ 0 0 39 -25,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.809 106.8 44.8 -62.8 -37.9 42.2 10.9 31.3 408 38 B I H <> S+ 0 0 0 -3,-1.1 4,-1.9 2,-0.2 3,-0.5 0.911 109.7 54.6 -69.3 -48.8 39.0 12.6 30.2 409 39 B T H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.887 103.0 58.8 -47.7 -43.2 40.9 15.4 28.5 410 40 B A H X S+ 0 0 6 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.881 105.7 47.8 -56.2 -45.1 42.8 12.7 26.6 411 41 B Q H X S+ 0 0 41 -4,-0.9 4,-2.4 -3,-0.5 5,-0.2 0.894 109.7 52.6 -63.0 -40.1 39.5 11.4 25.1 412 42 B V H X>S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 5,-0.6 0.915 107.5 53.4 -62.8 -42.2 38.4 14.9 24.2 413 43 B L H X>S+ 0 0 0 -4,-2.5 5,-2.9 3,-0.2 4,-1.5 0.941 112.6 41.5 -61.6 -48.0 41.7 15.4 22.4 414 44 B H H <5S+ 0 0 9 -4,-1.9 -1,-0.2 3,-0.2 -2,-0.2 0.900 123.9 38.0 -65.0 -45.2 41.4 12.3 20.2 415 45 B R H <5S+ 0 0 58 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.702 132.2 20.0 -69.6 -36.7 37.6 12.8 19.5 416 46 B Q H <5S+ 0 0 1 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.489 131.5 29.8-123.1 -8.0 37.4 16.5 19.1 417 47 B V T >X> -R 372 0H 44 0, 0.0 3,-1.0 0, 0.0 -53,-0.3 -0.358 39.8-147.7 -58.5 126.8 50.8 21.4 8.1 426 56 B A T 3 S+ 0 0 1 -55,-2.5 37,-0.1 1,-0.3 -54,-0.1 0.719 93.4 52.8 -74.4 -24.8 52.7 20.7 11.4 427 57 B L T 3 S+ 0 0 97 -56,-0.5 2,-1.3 1,-0.2 -1,-0.3 0.549 87.9 85.6 -88.3 -8.3 54.3 24.1 11.6 428 58 B D <> + 0 0 72 -3,-1.0 4,-1.1 1,-0.2 -1,-0.2 -0.610 42.7 154.1 -98.3 77.7 51.0 26.1 11.2 429 59 B I H > + 0 0 12 -2,-1.3 4,-2.6 1,-0.2 5,-0.3 0.846 67.2 64.5 -69.8 -35.0 49.8 26.2 14.8 430 60 B D H > S+ 0 0 109 -3,-0.3 4,-2.1 1,-0.2 5,-0.2 0.913 100.3 51.2 -56.3 -45.8 47.8 29.4 14.1 431 61 B Y H > S+ 0 0 73 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.927 114.2 42.5 -54.1 -51.5 45.5 27.6 11.7 432 62 B L H X S+ 0 0 2 -4,-1.1 4,-2.5 2,-0.2 -2,-0.2 0.919 115.2 46.9 -66.6 -46.6 44.7 24.8 14.1 433 63 B V H < S+ 0 0 10 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.841 117.8 45.5 -69.3 -29.9 44.3 27.0 17.2 434 64 B D H < S+ 0 0 64 -4,-2.1 4,-0.4 -5,-0.3 -2,-0.2 0.914 118.9 37.5 -75.9 -46.6 42.1 29.3 15.3 435 65 B I H >X S+ 0 0 25 -4,-2.9 4,-2.3 -5,-0.2 3,-0.7 0.834 102.5 66.0 -80.7 -36.3 39.8 26.8 13.5 436 66 B I H 3X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.1 0.926 95.1 56.7 -66.0 -37.7 39.2 24.0 16.0 437 67 B P H 34 S+ 0 0 18 0, 0.0 -1,-0.3 0, 0.0 6,-0.3 0.852 113.0 44.8 -59.5 -30.8 37.2 26.1 18.5 438 68 B E H X4 S+ 0 0 33 -3,-0.7 3,-1.2 -4,-0.4 -2,-0.2 0.851 108.8 54.0 -77.1 -36.4 34.8 26.8 15.6 439 69 B K H 3< S+ 0 0 104 -4,-2.3 3,-0.2 1,-0.3 -1,-0.1 0.871 118.8 37.0 -61.9 -35.1 34.7 23.3 14.3 440 70 B E T >< S+ 0 0 12 -4,-2.4 3,-2.1 -5,-0.2 -1,-0.3 -0.321 77.3 142.6-110.8 42.8 33.7 22.3 17.8 441 71 B H T < + 0 0 8 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.643 63.3 66.3 -63.3 -19.3 31.5 25.4 18.4 442 72 B K T 3 S+ 0 0 46 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.487 96.6 63.4 -77.1 -5.0 28.9 23.4 20.4 443 73 B F < + 0 0 10 -3,-2.1 5,-0.2 -6,-0.3 -1,-0.2 -0.538 66.8 167.4-121.9 62.8 31.6 22.8 23.0 444 74 B P + 0 0 15 0, 0.0 -368,-2.5 0, 0.0 -367,-0.2 -0.350 45.2 30.7 -67.6 156.0 32.5 26.3 24.5 445 75 B G B > S-E 75 0C 4 -370,-0.3 4,-1.2 1,-0.2 -370,-0.3 -0.546 98.5 -14.1 94.0-162.4 34.6 26.1 27.6 446 76 B S H > S+ 0 0 5 -372,-2.7 4,-2.4 1,-0.2 5,-0.2 0.839 110.7 50.4 -64.3 -50.5 37.2 24.1 29.4 447 77 B Y H > S+ 0 0 8 -373,-0.2 4,-2.5 1,-0.2 5,-0.2 0.884 111.0 49.0 -62.9 -40.6 37.7 20.6 28.1 448 78 B L H > S+ 0 0 4 -5,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.944 113.7 47.3 -61.7 -44.8 38.2 21.5 24.4 449 79 B R H X S+ 0 0 12 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.867 109.2 53.2 -64.3 -39.6 40.6 24.2 25.3 450 80 B R H X S+ 0 0 0 -4,-2.4 4,-1.3 2,-0.2 -48,-0.2 0.960 111.9 46.4 -60.5 -47.1 42.6 21.9 27.6 451 81 B A H X S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 3,-0.4 0.922 111.2 51.6 -61.7 -42.8 42.9 19.4 24.8 452 82 B L H X S+ 0 0 1 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.885 102.5 59.5 -62.6 -38.2 43.9 22.0 22.3 453 83 B G H X S+ 0 0 0 -4,-2.0 4,-2.6 177,-0.3 -53,-0.3 0.834 102.3 54.8 -59.7 -35.3 46.6 23.3 24.7 454 84 B G H X S+ 0 0 0 -4,-1.3 4,-2.0 -3,-0.4 -1,-0.2 0.925 111.5 43.1 -62.4 -45.6 48.2 19.7 24.6 455 85 B L H X S+ 0 0 2 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.943 114.8 49.8 -66.7 -48.9 48.4 19.8 20.8 456 86 B D H X S+ 0 0 1 -4,-2.9 4,-2.1 2,-0.2 5,-0.2 0.943 112.4 46.4 -53.5 -50.9 49.6 23.5 20.7 457 87 B T H X S+ 0 0 1 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.890 112.0 50.8 -66.0 -36.8 52.4 22.8 23.3 458 88 B A H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.885 110.2 51.2 -62.2 -38.4 53.5 19.6 21.5 459 89 B L H X S+ 0 0 2 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.847 107.9 50.6 -70.5 -33.9 53.7 21.6 18.2 460 90 B W H X S+ 0 0 29 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.893 111.1 49.5 -68.8 -39.5 55.9 24.4 19.7 461 91 B D H X S+ 0 0 9 -4,-1.9 4,-2.8 -5,-0.2 -2,-0.2 0.916 108.4 53.6 -59.5 -44.0 58.2 21.7 21.1 462 92 B L H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.943 111.1 45.7 -58.6 -50.9 58.3 20.1 17.6 463 93 B R H X S+ 0 0 71 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.911 111.0 52.3 -58.5 -45.4 59.3 23.4 16.1 464 94 B G H X>S+ 0 0 0 -4,-2.4 5,-2.2 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