==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 12-OCT-05 2C3T . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE THETA 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR K.TARS,A.-K.LARSSON,A.SHOKEER,B.OLIN,B.MANNERVIK, . 956 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39959.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 693 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 4.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.8 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 . 31 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 118 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 417 43.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 49 5.1 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 4 1 1 4 0 0 0 4 10 3 6 5 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 2 6 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 . 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 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 G 0 0 82 0, 0.0 58,-0.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 171.5 38.1 5.7 40.6 2 3 A L E -A 58 0A 11 24,-0.3 26,-2.3 56,-0.2 2,-0.4 -0.409 360.0-174.3 -65.6 125.5 36.0 7.2 37.8 3 4 A E E -Ab 57 28A 34 54,-2.8 54,-2.2 -2,-0.2 2,-0.4 -0.926 11.6-162.7-123.0 143.6 32.2 6.7 38.3 4 5 A L E -Ab 56 29A 0 24,-2.2 26,-2.1 -2,-0.4 2,-0.9 -0.959 6.5-156.7-130.8 110.9 29.4 7.5 35.9 5 6 A Y E +Ab 55 30A 32 50,-3.3 50,-1.6 -2,-0.4 2,-0.3 -0.803 36.1 157.7 -87.6 108.1 25.9 7.7 37.2 6 7 A L E - b 0 31A 3 24,-1.4 26,-2.5 -2,-0.9 2,-0.3 -0.861 40.3-162.8-134.9 165.9 23.8 7.1 34.2 7 8 A D > - 0 0 10 -2,-0.3 3,-1.9 24,-0.2 6,-0.3 -0.888 20.8-145.7-147.9 109.0 20.4 6.1 32.8 8 9 A L T 3 S+ 0 0 35 -2,-0.3 205,-0.4 1,-0.3 6,-0.1 0.590 95.7 73.5 -53.5 -12.6 20.3 5.2 29.1 9 10 A L T 3 S+ 0 0 12 203,-0.1 -1,-0.3 204,-0.1 2,-0.2 0.905 84.3 74.1 -68.7 -42.4 16.8 6.6 29.1 10 11 A S S <> S- 0 0 17 -3,-1.9 4,-1.2 1,-0.1 3,-0.2 -0.531 80.2-136.0 -78.9 139.0 18.0 10.2 29.4 11 12 A Q H >> S+ 0 0 13 -2,-0.2 4,-1.5 1,-0.2 3,-0.8 0.926 102.3 52.6 -55.8 -53.3 19.6 11.8 26.3 12 13 A P H 3> S+ 0 0 29 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.849 106.4 56.0 -56.4 -32.7 22.6 13.4 28.1 13 14 A C H 3> S+ 0 0 0 -6,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.815 103.1 53.9 -67.9 -34.2 23.5 10.0 29.6 14 15 A R H S+ 0 0 0 -4,-2.3 5,-2.4 2,-0.2 -1,-0.2 0.885 117.9 43.5 -68.5 -40.0 33.3 6.8 27.5 21 22 A K H ><5S+ 0 0 67 -4,-2.1 3,-1.6 -5,-0.2 -2,-0.2 0.950 113.1 50.9 -68.9 -50.8 32.8 3.3 25.8 22 23 A K H 3<5S+ 0 0 77 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.818 113.9 45.5 -56.0 -34.0 34.0 4.4 22.3 23 24 A N T 3<5S- 0 0 29 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.314 109.8-121.1 -95.2 6.0 37.2 5.9 23.9 24 25 A D T < 5 + 0 0 143 -3,-1.6 -3,-0.2 1,-0.2 -2,-0.1 0.884 48.9 170.4 55.9 42.0 37.9 2.9 26.2 25 26 A I < - 0 0 9 -5,-2.4 2,-0.4 -6,-0.1 -1,-0.2 -0.727 35.1-122.9 -85.4 128.6 37.8 5.0 29.3 26 27 A P + 0 0 99 0, 0.0 2,-0.3 0, 0.0 -24,-0.3 -0.642 51.1 142.2 -75.0 123.7 37.8 2.9 32.5 27 28 A F - 0 0 43 -2,-0.4 2,-0.5 -26,-0.1 -24,-0.2 -0.980 48.4-118.8-156.1 154.9 34.8 3.7 34.7 28 29 A E E -b 3 0A 105 -26,-2.3 -24,-2.2 -2,-0.3 2,-0.5 -0.869 30.4-133.4 -99.6 132.3 32.3 2.0 36.9 29 30 A L E -b 4 0A 65 -2,-0.5 2,-0.6 -26,-0.2 -24,-0.2 -0.725 19.3-173.0 -91.9 124.6 28.8 2.2 35.8 30 31 A R E -b 5 0A 98 -26,-2.1 -24,-1.4 -2,-0.5 2,-0.4 -0.930 18.0-146.9-114.9 101.3 26.1 3.1 38.4 31 32 A I E -b 6 0A 106 -2,-0.6 2,-0.6 -26,-0.2 -24,-0.2 -0.570 9.6-163.4 -76.1 121.6 22.7 2.7 36.9 32 33 A V - 0 0 2 -26,-2.5 2,-0.9 -2,-0.4 5,-0.1 -0.947 13.5-143.2-103.6 121.4 20.2 5.3 38.2 33 34 A D > + 0 0 40 -2,-0.6 5,-2.8 1,-0.2 6,-0.4 -0.769 20.9 179.5 -94.9 105.3 16.7 4.2 37.4 34 35 A L T > 5S+ 0 0 34 -2,-0.9 3,-1.9 3,-0.2 -1,-0.2 0.863 81.3 61.9 -67.1 -40.2 14.5 7.2 36.5 35 36 A I T 3 5S+ 0 0 28 1,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.858 109.2 41.7 -54.5 -35.7 11.4 4.9 35.9 36 37 A K T 3 5S- 0 0 150 -3,-0.2 -1,-0.3 186,-0.1 -2,-0.2 0.208 117.0-115.2 -97.9 12.9 11.5 3.8 39.5 37 38 A G T X 5 + 0 0 11 -3,-1.9 3,-0.8 1,-0.1 -3,-0.2 0.773 66.6 146.7 57.5 32.1 12.2 7.3 40.7 38 39 A Q G > < + 0 0 85 -5,-2.8 3,-1.4 1,-0.2 6,-0.3 0.748 62.7 64.3 -69.0 -24.7 15.7 6.3 42.0 39 40 A H G 3 S+ 0 0 19 -6,-0.4 -1,-0.2 1,-0.3 -5,-0.1 0.795 97.7 57.4 -70.5 -22.8 17.2 9.7 41.1 40 41 A L G < S+ 0 0 27 -3,-0.8 -1,-0.3 -6,-0.1 -2,-0.2 0.260 83.2 121.4 -90.6 11.0 14.9 11.2 43.8 41 42 A S S <> S- 0 0 40 -3,-1.4 4,-0.9 1,-0.1 3,-0.1 -0.308 72.5-122.9 -73.3 158.9 16.3 9.0 46.6 42 43 A D T 4 S+ 0 0 141 1,-0.2 -1,-0.1 2,-0.2 -3,-0.0 0.596 112.0 54.5 -76.8 -11.9 17.9 10.4 49.7 43 44 A A T >4 S+ 0 0 75 2,-0.1 3,-0.6 1,-0.1 4,-0.4 0.745 107.2 47.0 -91.0 -30.7 21.1 8.5 48.9 44 45 A F T 3> S+ 0 0 14 -6,-0.3 4,-2.2 1,-0.2 3,-0.5 0.682 98.4 70.5 -83.7 -18.0 21.5 9.9 45.4 45 46 A A T 3< S+ 0 0 28 -4,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.473 93.7 60.4 -74.6 -1.7 20.9 13.4 46.7 46 47 A Q T <4 S+ 0 0 154 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.767 106.4 42.5 -90.5 -37.7 24.3 13.0 48.3 47 48 A V T 4 S+ 0 0 25 -3,-0.5 -2,-0.2 -4,-0.4 -3,-0.1 0.924 136.6 11.5 -73.6 -47.7 26.1 12.5 45.0 48 49 A N >< - 0 0 6 -4,-2.2 3,-2.2 7,-0.1 -1,-0.3 -0.938 64.6-156.3-138.1 105.6 24.2 15.3 43.3 49 50 A P T 3 S+ 0 0 101 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.516 96.6 59.8 -57.8 -6.8 22.1 17.7 45.5 50 51 A L T 3 S- 0 0 27 2,-0.1 -5,-0.1 339,-0.0 3,-0.1 0.554 102.1-133.6 -94.9 -17.1 20.0 18.4 42.3 51 52 A K < + 0 0 63 -3,-2.2 2,-0.3 -7,-0.3 -6,-0.1 0.881 59.9 127.6 63.3 43.3 19.0 14.7 41.9 52 53 A K - 0 0 88 -8,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.857 48.9 -95.5-126.9 160.3 19.7 14.7 38.1 53 54 A V S S+ 0 0 21 -2,-0.3 -47,-0.1 -3,-0.1 13,-0.1 -0.862 83.0 51.6-122.0 154.9 21.7 12.6 35.7 54 55 A P + 0 0 7 0, 0.0 11,-0.5 0, 0.0 2,-0.4 0.594 66.1 171.2 -79.8 158.5 24.3 12.3 34.2 55 56 A A E -AC 5 64A 0 -50,-1.6 -50,-3.3 9,-0.1 2,-0.4 -0.999 16.4-159.0-138.1 128.1 26.8 12.6 37.2 56 57 A L E -AC 4 63A 0 7,-2.7 7,-2.3 -2,-0.4 2,-0.4 -0.863 8.5-175.3-106.5 141.2 30.5 12.0 37.1 57 58 A K E +AC 3 62A 60 -54,-2.2 -54,-2.8 -2,-0.4 2,-0.3 -0.963 14.1 165.7-143.5 121.5 32.6 11.3 40.2 58 59 A D E > S-AC 2 61A 42 3,-2.7 3,-1.3 -2,-0.4 2,-0.3 -0.802 71.0 -55.6-134.7 87.5 36.3 10.9 40.5 59 60 A G T 3 S- 0 0 40 -58,-0.5 -1,-0.1 -2,-0.3 -56,-0.0 -0.557 120.5 -15.4 78.5-134.5 37.4 11.1 44.1 60 61 A D T 3 S+ 0 0 157 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.3 0.511 118.7 99.7 -81.2 -0.4 36.3 14.3 45.9 61 62 A F E < +C 58 0A 10 -3,-1.3 -3,-2.7 2,-0.0 2,-0.4 -0.770 49.9 178.2 -93.5 116.2 35.5 15.8 42.4 62 63 A T E -C 57 0A 50 -2,-0.6 2,-0.4 -5,-0.2 -5,-0.2 -0.927 3.3-175.1-116.2 140.2 31.9 15.6 41.3 63 64 A L E -C 56 0A 0 -7,-2.3 -7,-2.7 -2,-0.4 2,-0.2 -0.997 6.9-178.3-141.2 139.1 30.7 17.1 38.1 64 65 A T E +C 55 0A 7 -2,-0.4 4,-0.2 -9,-0.2 -9,-0.1 -0.696 46.4 72.8-121.2-177.4 27.2 17.5 36.5 65 66 A E S >> S- 0 0 45 -11,-0.5 4,-1.9 -2,-0.2 3,-0.7 0.858 70.9-125.3 69.2 104.6 26.1 18.9 33.1 66 67 A S H 3> S+ 0 0 12 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.792 107.9 56.7 -46.1 -41.4 26.8 16.6 30.2 67 68 A V H 3> S+ 0 0 13 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.931 109.3 44.9 -61.7 -43.7 28.7 19.3 28.2 68 69 A A H <> S+ 0 0 0 -3,-0.7 4,-2.1 267,-0.2 -1,-0.2 0.865 114.3 50.8 -68.5 -34.6 31.2 19.8 31.1 69 70 A I H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.933 110.7 47.6 -68.2 -46.1 31.5 16.0 31.5 70 71 A L H X S+ 0 0 0 -4,-2.8 4,-1.5 2,-0.2 -2,-0.2 0.915 114.2 46.3 -60.9 -45.8 32.2 15.4 27.9 71 72 A L H X S+ 0 0 3 -4,-2.3 4,-0.8 -5,-0.2 -1,-0.2 0.895 112.4 51.9 -65.3 -38.2 34.8 18.3 27.8 72 73 A Y H >X S+ 0 0 2 -4,-2.1 4,-2.9 1,-0.2 3,-0.9 0.921 108.8 48.2 -64.1 -46.1 36.4 17.0 31.0 73 74 A L H 3X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.813 106.8 60.1 -63.9 -29.0 36.8 13.4 29.7 74 75 A T H 3<>S+ 0 0 18 -4,-1.5 5,-0.7 -5,-0.2 -1,-0.2 0.722 114.7 33.5 -70.6 -21.3 38.3 14.9 26.5 75 76 A R H <<5S+ 0 0 32 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.836 115.6 53.2-102.8 -42.5 41.1 16.5 28.6 76 77 A K H <5S+ 0 0 93 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.846 124.7 25.1 -65.2 -32.7 41.6 13.9 31.3 77 78 A Y T <5S- 0 0 72 -4,-1.6 -1,-0.2 -5,-0.2 -3,-0.1 0.463 98.0-130.2-116.7 2.4 42.1 10.9 28.9 78 79 A K T 5 - 0 0 172 -4,-0.2 -3,-0.2 -5,-0.2 -4,-0.1 0.917 34.4-172.7 43.7 101.1 43.3 12.6 25.7 79 80 A V < - 0 0 30 -5,-0.7 5,-0.1 1,-0.2 -1,-0.1 -0.506 37.2 -51.5-114.5 172.9 41.1 11.3 22.9 80 81 A P > - 0 0 57 0, 0.0 3,-1.3 0, 0.0 4,-0.5 -0.231 55.6-120.0 -44.9 140.9 41.1 11.5 19.0 81 82 A D T 3 S+ 0 0 80 1,-0.2 3,-0.4 2,-0.1 -2,-0.1 0.804 102.4 73.2 -54.4 -39.1 41.4 15.2 17.9 82 83 A Y T 3 S+ 0 0 76 1,-0.2 -1,-0.2 2,-0.1 82,-0.2 0.703 85.7 65.3 -54.3 -26.6 38.1 15.3 16.0 83 84 A W S < S+ 0 0 1 -3,-1.3 81,-2.2 1,-0.3 82,-0.4 0.974 129.9 1.7 -60.6 -55.4 35.8 15.2 19.3 84 85 A Y S S- 0 0 6 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.1 -0.781 96.1-141.2-136.2 82.8 37.0 18.6 20.4 85 86 A P - 0 0 15 0, 0.0 -3,-0.1 0, 0.0 6,-0.1 -0.112 9.6-138.5 -50.7 138.2 39.4 19.8 17.6 86 87 A Q S S+ 0 0 155 4,-0.1 2,-0.2 5,-0.1 -4,-0.0 0.789 77.3 104.1 -67.4 -31.2 42.6 21.7 18.5 87 88 A D S > S- 0 0 95 1,-0.1 4,-2.9 2,-0.1 5,-0.3 -0.390 76.4-134.9 -56.9 122.6 41.9 24.0 15.6 88 89 A L H > S+ 0 0 48 1,-0.2 4,-1.6 -2,-0.2 -1,-0.1 0.842 101.1 40.6 -45.6 -52.2 40.6 27.2 17.1 89 90 A Q H > S+ 0 0 81 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.862 114.8 50.2 -71.9 -36.6 37.7 27.7 14.6 90 91 A A H > S+ 0 0 12 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.897 112.0 50.1 -68.1 -36.1 36.7 24.0 14.4 91 92 A R H X S+ 0 0 53 -4,-2.9 4,-2.2 1,-0.2 3,-0.2 0.875 105.4 56.2 -69.3 -36.9 36.6 24.0 18.2 92 93 A A H X S+ 0 0 1 -4,-1.6 4,-2.8 -5,-0.3 -1,-0.2 0.859 103.2 55.1 -63.6 -37.3 34.5 27.1 18.4 93 94 A R H X S+ 0 0 82 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.855 107.4 49.9 -63.7 -36.2 31.9 25.4 16.1 94 95 A V H X S+ 0 0 0 -4,-1.1 4,-2.9 -3,-0.2 -2,-0.2 0.944 112.8 46.2 -66.1 -48.4 31.7 22.5 18.6 95 96 A D H X S+ 0 0 7 -4,-2.2 4,-2.0 1,-0.2 5,-0.2 0.895 110.9 54.6 -59.7 -41.5 31.2 25.0 21.5 96 97 A E H X S+ 0 0 9 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.898 112.1 41.8 -60.4 -45.8 28.6 26.9 19.4 97 98 A Y H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.950 113.2 52.8 -68.2 -45.6 26.5 23.8 18.8 98 99 A L H < S+ 0 0 3 -4,-2.9 4,-0.5 1,-0.2 -2,-0.2 0.823 115.2 42.4 -59.8 -30.0 26.9 22.6 22.5 99 100 A A H < S+ 0 0 4 -4,-2.0 4,-0.4 -5,-0.2 3,-0.4 0.867 114.4 50.3 -82.3 -41.2 25.7 25.9 23.7 100 101 A W H >< S+ 0 0 11 -4,-2.1 3,-0.7 -5,-0.2 4,-0.3 0.923 101.1 61.8 -63.2 -46.5 22.9 26.3 21.2 101 102 A Q G ><>S+ 0 0 2 -4,-2.7 5,-2.5 1,-0.2 3,-1.1 0.756 86.1 75.9 -56.1 -29.1 21.3 22.8 21.7 102 103 A H G 3 5S+ 0 0 9 -4,-0.5 5,-0.2 -3,-0.4 -1,-0.2 0.876 107.7 27.3 -50.6 -52.8 20.4 23.4 25.5 103 104 A T G < 5S+ 0 0 31 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.273 133.7 29.9 -96.4 8.3 17.3 25.7 24.9 104 105 A T T <>5S+ 0 0 19 -3,-1.1 4,-2.8 -4,-0.3 5,-0.2 0.461 123.4 18.8-128.3 -88.7 16.4 24.3 21.4 105 106 A L H >5S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.847 124.2 54.1 -63.9 -34.2 17.0 20.7 20.2 106 107 A R H > S+ 0 0 29 -6,-0.5 4,-2.6 -5,-0.2 -2,-0.2 0.878 115.9 47.2 -67.2 -44.8 14.0 20.8 24.7 108 109 A S H X S+ 0 0 2 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.893 114.4 46.9 -65.9 -41.9 12.1 19.9 21.5 109 110 A C H X S+ 0 0 2 -4,-2.3 4,-1.7 -5,-0.2 -2,-0.2 0.880 114.6 47.8 -67.7 -35.1 13.4 16.3 21.5 110 111 A L H X S+ 0 0 21 -4,-1.7 4,-1.8 -5,-0.3 -2,-0.2 0.924 113.2 46.3 -71.1 -46.4 12.6 15.9 25.2 111 112 A R H X S+ 0 0 43 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.793 108.4 58.0 -65.9 -31.8 9.0 17.4 24.8 112 113 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 5,-0.4 0.971 106.2 48.2 -62.8 -50.3 8.4 15.2 21.8 113 114 A L H X>S+ 0 0 2 -4,-1.7 4,-2.5 1,-0.2 5,-1.6 0.922 116.6 43.0 -55.4 -48.8 9.1 12.1 23.8 114 115 A W H <>S+ 0 0 23 -4,-1.8 5,-2.2 3,-0.2 -2,-0.2 0.934 117.0 42.7 -69.1 -47.2 6.8 13.2 26.7 115 116 A H H <5S+ 0 0 18 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.848 123.6 39.0 -71.2 -26.0 3.8 14.5 24.6 116 117 A K H <5S- 0 0 74 -4,-2.4 -2,-0.2 -5,-0.3 -3,-0.2 0.861 138.7 -11.5 -92.6 -34.2 3.8 11.6 22.2 117 118 A V T X5S+ 0 0 8 -4,-2.5 4,-2.3 -5,-0.4 5,-0.4 0.702 119.5 57.5-131.3 -63.0 4.7 8.6 24.5 118 119 A M T 4XS+ 0 0 4 -5,-1.6 5,-1.4 3,-0.2 6,-0.2 0.841 110.8 46.0 -48.9 -45.3 5.8 9.0 28.2 119 120 A F T ><5S+ 0 0 54 -4,-2.3 3,-0.7 2,-0.1 -3,-0.2 0.988 130.1 29.5 -75.9 -81.0 1.6 5.6 28.4 122 123 A F T 345S+ 0 0 5 -5,-0.4 100,-2.6 1,-0.2 -3,-0.2 0.713 135.4 28.0 -56.1 -29.1 4.0 5.8 31.5 123 124 A L T 3<> - 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0 0 42 -11,-0.4 4,-2.4 -2,-0.2 3,-0.6 0.839 69.7-128.9 66.7 110.3 26.4 31.8 21.3 306 67 B S H 3> S+ 0 0 12 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.830 109.0 59.4 -58.7 -31.8 28.1 34.0 23.9 307 68 B V H 3> S+ 0 0 14 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.915 110.4 41.4 -64.0 -36.4 29.6 30.9 25.5 308 69 B A H <> S+ 0 0 0 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.873 115.2 51.1 -75.8 -40.8 31.3 30.0 22.2 309 70 B I H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.917 110.6 48.5 -62.3 -45.2 32.3 33.7 21.6 310 71 B L H X S+ 0 0 0 -4,-3.2 4,-2.7 2,-0.2 -2,-0.2 0.954 113.2 46.1 -61.4 -51.4 33.8 34.0 25.1 311 72 B L H X S+ 0 0 2 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.862 113.2 51.2 -60.1 -37.1 35.9 30.7 24.8 312 73 B Y H X S+ 0 0 3 -4,-2.0 4,-2.9 2,-0.2 5,-0.3 0.933 111.5 45.3 -65.1 -49.1 37.0 31.8 21.4 313 74 B L H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.913 110.9 56.3 -61.5 -41.5 38.1 35.2 22.5 314 75 B T H <>S+ 0 0 16 -4,-2.7 5,-1.5 -5,-0.2 4,-0.3 0.894 115.4 35.9 -53.7 -49.0 39.9 33.6 25.5 315 76 B R H ><5S+ 0 0 55 -4,-1.9 3,-0.7 3,-0.2 -2,-0.2 0.931 119.0 46.9 -75.1 -49.8 41.9 31.3 23.3 316 77 B K H 3<5S+ 0 0 87 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.907 119.8 38.0 -64.1 -41.1 42.6 33.6 20.4 317 78 B Y T 3<5S- 0 0 68 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.411 102.2-128.7 -97.5 14.0 43.7 36.6 22.5 318 79 B K T < 5 - 0 0 190 -3,-0.7 -3,-0.2 -4,-0.3 -4,-0.1 0.938 37.5-172.8 39.3 63.5 45.5 34.7 25.2 319 80 B V < - 0 0 13 -5,-1.5 5,-0.1 -6,-0.2 -1,-0.1 -0.293 38.7 -61.9 -78.5 165.3 43.8 36.2 28.1 320 81 B P > - 0 0 56 0, 0.0 3,-1.3 0, 0.0 4,-0.5 -0.141 47.0-122.5 -45.6 143.0 44.8 35.6 31.7 321 82 B D G > S+ 0 0 90 1,-0.2 3,-0.7 2,-0.2 -2,-0.1 0.762 103.5 75.1 -62.9 -24.3 44.4 31.9 32.8 322 83 B Y G 3 S+ 0 0 85 1,-0.2 -1,-0.2 2,-0.2 82,-0.2 0.802 85.5 63.0 -62.2 -28.2 42.0 32.8 35.6 323 84 B W G < S+ 0 0 1 -3,-1.3 81,-2.1 1,-0.3 82,-0.3 0.931 132.4 1.5 -60.7 -39.9 39.2 33.4 33.2 324 85 B Y S < S- 0 0 5 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 -0.697 94.5-141.6-151.2 82.2 39.4 29.7 32.2 325 86 B P - 0 0 13 0, 0.0 -3,-0.1 0, 0.0 9,-0.1 0.088 12.9-129.1 -49.8 153.8 42.1 27.9 34.3 326 87 B Q S S+ 0 0 132 4,-0.1 5,-0.1 5,-0.1 -4,-0.0 0.834 82.7 101.4 -71.5 -38.4 44.5 25.2 33.0 327 88 B D S > S- 0 0 96 1,-0.1 4,-2.5 2,-0.1 5,-0.2 -0.275 75.5-138.1 -48.7 123.8 43.7 23.0 35.9 328 89 B L H > S+ 0 0 46 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.901 100.3 42.3 -57.2 -46.5 41.2 20.4 34.4 329 90 B Q H > S+ 0 0 59 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.850 115.4 49.8 -70.8 -34.1 38.7 20.4 37.5 330 91 B A H > S+ 0 0 11 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.849 114.2 46.0 -70.4 -36.2 38.9 24.2 37.8 331 92 B R H X S+ 0 0 52 -4,-2.5 4,-2.1 2,-0.2 3,-0.4 0.869 108.0 56.9 -72.7 -36.9 38.2 24.5 34.1 332 93 B A H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.842 101.9 57.2 -62.6 -35.3 35.4 21.9 34.5 333 94 B R H X S+ 0 0 85 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.837 105.6 49.1 -65.7 -34.4 33.7 24.1 37.1 334 95 B V H X S+ 0 0 0 -4,-0.8 4,-2.6 -3,-0.4 -2,-0.2 0.959 114.4 45.4 -69.0 -46.7 33.5 27.0 34.6 335 96 B D H X S+ 0 0 7 -4,-2.1 4,-2.2 1,-0.2 5,-0.3 0.878 109.1 57.4 -62.0 -38.6 32.0 24.7 31.9 336 97 B E H X S+ 0 0 26 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.912 111.6 40.7 -58.8 -48.2 29.6 23.2 34.5 337 98 B Y H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 -2,-0.2 0.950 113.9 52.7 -65.6 -48.9 28.2 26.7 35.3 338 99 B L H < S+ 0 0 4 -4,-2.6 4,-0.5 1,-0.2 -2,-0.2 0.806 113.7 44.2 -57.9 -32.8 28.1 27.8 31.6 339 100 B A H < S+ 0 0 3 -4,-2.2 4,-0.4 -5,-0.2 3,-0.4 0.879 114.6 50.4 -79.4 -35.1 26.2 24.7 30.6 340 101 B W H >X S+ 0 0 9 -4,-1.8 4,-0.7 -5,-0.3 3,-0.7 0.905 100.3 60.1 -69.3 -46.5 23.9 25.0 33.6 341 102 B Q T 3<>S+ 0 0 3 -4,-3.0 5,-2.3 1,-0.2 6,-0.6 0.733 85.8 79.1 -59.6 -24.5 22.8 28.7 33.3 342 103 B H T 345S+ 0 0 12 -4,-0.5 -1,-0.2 -3,-0.4 5,-0.2 0.900 108.6 22.8 -50.0 -52.4 21.2 28.2 29.7 343 104 B T T <45S+ 0 0 35 -3,-0.7 -1,-0.2 -4,-0.4 -2,-0.2 0.509 133.6 33.2 -97.2 -4.7 17.9 26.7 30.9 344 105 B T T X5S+ 0 0 18 -4,-0.7 4,-2.7 -3,-0.2 5,-0.2 0.684 122.6 17.8-113.0 -90.8 17.8 28.0 34.5 345 106 B L H >5S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.810 127.5 50.1 -58.9 -38.0 19.2 31.4 35.6 346 107 B R H > S+ 0 0 23 -6,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.897 114.4 46.9 -60.4 -44.1 15.7 31.7 31.6 348 109 B S H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.937 113.3 45.8 -62.3 -57.1 14.5 33.2 34.9 349 110 B C H X S+ 0 0 2 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.860 112.8 50.4 -56.5 -41.7 16.2 36.5 34.6 350 111 B L H X S+ 0 0 19 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.941 112.1 47.4 -66.1 -42.6 15.0 37.0 31.1 351 112 B R H X S+ 0 0 40 -4,-2.0 4,-3.1 1,-0.2 5,-0.3 0.832 108.6 56.1 -67.0 -33.6 11.4 36.2 32.1 352 113 B A H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 5,-0.4 0.927 108.8 46.2 -64.7 -43.7 11.6 38.5 35.1 353 114 B L H X>S+ 0 0 1 -4,-1.9 5,-2.8 3,-0.2 4,-1.6 0.915 121.0 38.0 -64.0 -45.2 12.6 41.5 32.8 354 115 B W H <>S+ 0 0 22 -4,-2.2 5,-2.2 3,-0.2 -2,-0.2 0.905 118.3 44.8 -76.6 -45.1 9.8 40.7 30.3 355 116 B H H <5S+ 0 0 19 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.783 124.6 34.7 -73.4 -22.0 6.9 39.6 32.6 356 117 B K H <5S- 0 0 77 -4,-1.5 -2,-0.2 -5,-0.3 -3,-0.2 0.791 140.5 -5.7-101.9 -28.8 7.5 42.5 35.0 357 118 B V T X>S+ 0 0 10 -4,-1.6 4,-2.3 -5,-0.4 5,-0.8 0.707 118.5 58.7-132.5 -49.5 8.6 45.4 32.7 358 119 B M I 4XS+ 0 0 2 -5,-2.8 5,-2.7 3,-0.2 4,-0.4 0.868 109.6 42.4 -58.7 -51.9 9.2 44.7 28.9 359 120 B F I 4XS+ 0 0 15 -5,-2.2 6,-2.1 3,-0.2 5,-1.3 0.994 123.9 34.9 -60.1 -60.4 5.6 43.4 28.0 360 121 B P I 45S+ 0 0 53 0, 0.0 -2,-0.2 0, 0.0 -1,-0.1 0.948 131.9 28.7 -61.0 -52.7 3.5 46.0 30.0 361 122 B V I <5S+ 0 0 59 -4,-2.3 -3,-0.2 2,-0.1 -2,-0.1 0.971 134.8 25.4 -74.1 -54.7 5.9 49.1 29.5 362 123 B F I > - 0 0 58 -2,-0.4 4,-2.2 1,-0.2 3,-0.6 -0.339 23.0-136.5 -55.5 127.8 -1.3 37.6 34.0 369 130 B P H 3> S+ 0 0 107 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.751 106.9 55.9 -58.8 -24.1 -0.6 38.2 37.8 370 131 B Q H 3> S+ 0 0 162 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.832 108.8 45.7 -74.8 -35.3 -0.4 34.4 38.1 371 132 B T H <> S+ 0 0 53 -3,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.851 112.7 50.6 -75.2 -36.8 2.4 34.2 35.4 372 133 B L H X S+ 0 0 50 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.922 111.7 47.1 -66.8 -45.3 4.3 37.1 37.0 373 134 B A H X S+ 0 0 59 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.885 112.3 49.9 -64.1 -40.3 4.2 35.6 40.5 374 135 B A H X S+ 0 0 58 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.870 109.7 52.7 -64.8 -38.5 5.3 32.2 39.1 375 136 B T H X S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.897 112.4 43.1 -63.5 -42.4 8.2 33.9 37.2 376 137 B L H X S+ 0 0 51 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.826 112.2 54.0 -74.5 -32.4 9.4 35.6 40.4 377 138 B A H X S+ 0 0 53 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.941 111.3 45.4 -64.9 -45.4 9.0 32.5 42.5 378 139 B E H X S+ 0 0 26 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.836 107.4 58.5 -67.9 -31.8 11.1 30.6 40.0 379 140 B L H X S+ 0 0 4 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.926 106.0 50.4 -63.0 -41.2 13.6 33.5 40.0 380 141 B D H X S+ 0 0 76 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.878 108.7 51.6 -62.4 -41.7 14.0 33.0 43.8 381 142 B V H X S+ 0 0 87 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.911 110.7 46.0 -62.7 -45.7 14.6 29.2 43.3 382 143 B T H X S+ 0 0 2 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.826 111.9 53.1 -69.6 -29.5 17.4 29.8 40.7 383 144 B L H X S+ 0 0 0 -4,-1.8 4,-1.6 -5,-0.2 -2,-0.2 0.909 108.4 50.3 -67.7 -40.7 19.0 32.5 43.0 384 145 B Q H X S+ 0 0 82 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.876 110.7 48.9 -64.4 -37.9 19.0 30.0 45.8 385 146 B L H X>S+ 0 0 48 -4,-1.9 4,-2.9 2,-0.2 5,-0.9 0.867 104.4 59.7 -68.7 -38.3 20.7 27.4 43.5 386 147 B L H X>S+ 0 0 0 -4,-2.0 5,-2.4 1,-0.2 4,-0.8 0.904 114.5 36.3 -55.7 -44.3 23.3 29.9 42.4 387 148 B E H <>S+ 0 0 15 -4,-1.6 5,-3.0 3,-0.2 -2,-0.2 0.921 123.4 41.3 -72.5 -52.4 24.3 30.2 46.1 388 149 B D H <5S+ 0 0 85 -4,-2.7 -3,-0.2 3,-0.1 -2,-0.2 0.880 124.7 31.5 -67.2 -44.6 23.9 26.6 47.2 389 150 B K H <5S+ 0 0 39 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.1 0.861 135.8 10.1 -88.0 -32.3 25.3 24.8 44.1 390 151 B F T < - 0 0 0 -4,-0.1 4,-1.5 -79,-0.1 3,-0.4 -0.836 52.6 -81.1-141.6-178.0 36.1 33.6 35.8 404 165 B L H > S+ 0 0 0 -81,-2.1 4,-2.2 -2,-0.3 5,-0.2 0.841 124.9 62.5 -58.1 -33.0 33.9 33.4 32.8 405 166 B A H > S+ 0 0 0 -82,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.912 102.9 45.7 -58.6 -47.9 31.2 32.0 35.0 406 167 B D H > S+ 0 0 0 -3,-0.4 4,-2.3 1,-0.2 5,-0.2 0.863 111.0 55.0 -65.6 -35.2 31.0 35.1 37.3 407 168 B L H X S+ 0 0 0 -4,-1.5 4,-1.2 2,-0.2 -1,-0.2 0.907 111.3 42.5 -63.8 -45.6 30.9 37.3 34.2 408 169 B V H X S+ 0 0 1 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.884 114.8 51.7 -70.6 -36.7 27.9 35.4 32.7 409 170 B A H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.2 3,-0.4 0.930 108.1 47.4 -68.9 -46.4 26.0 35.2 36.0 410 171 B I H X S+ 0 0 0 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.870 110.5 51.9 -69.5 -31.4 26.2 38.9 37.1 411 172 B T H < S+ 0 0 0 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.771 111.9 49.9 -73.5 -22.1 25.1 40.2 33.6 412 173 B E H >< S+ 0 0 0 -4,-0.9 3,-1.8 -3,-0.4 -2,-0.2 0.943 108.7 49.9 -76.6 -47.1 22.1 37.7 34.0 413 174 B L H 3X S+ 0 0 0 -4,-2.7 4,-1.3 1,-0.3 -2,-0.2 0.656 99.3 67.5 -65.7 -19.0 21.3 39.0 37.5 414 175 B M H 3X S+ 0 0 1 -4,-1.1 4,-2.0 -5,-0.2 -1,-0.3 0.602 87.6 69.9 -76.5 -17.7 21.3 42.6 36.2 415 176 B H H <> S+ 0 0 6 -3,-1.8 4,-1.0 2,-0.2 3,-0.4 0.996 105.5 35.9 -59.9 -63.0 18.2 41.8 34.0 416 177 B P H >4>S+ 0 0 0 0, 0.0 5,-2.4 0, 0.0 3,-0.7 0.875 115.0 58.5 -60.7 -32.6 15.8 41.5 37.1 417 178 B V H ><5S+ 0 0 35 -4,-1.3 3,-1.2 1,-0.3 -2,-0.2 0.921 106.3 48.4 -60.3 -39.1 17.8 44.3 38.8 418 179 B G H 3<5S+ 0 0 4 -4,-2.0 39,-0.4 -3,-0.4 -1,-0.3 0.663 108.2 55.9 -73.5 -17.2 16.9 46.5 35.7 419 180 B A T <<5S- 0 0 6 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.438 123.3-101.6 -92.9 -5.0 13.3 45.5 36.1 420 181 B G T < 5S+ 0 0 48 -3,-1.2 -3,-0.2 -4,-0.5 2,-0.1 0.491 71.4 147.4 97.8 3.9 13.0 46.6 39.7 421 182 B C < - 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