==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 14-JUL-05 2AB6 . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE MU 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.PATSKOVSKY,S.C.ALMO,I.LISTOWSKY . 868 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36987.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 592 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 5.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.9 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 . 33 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 363 41.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.4 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 0 0 3 5 0 4 0 8 0 0 0 1 3 0 0 0 0 0 0 4 0 1 3 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 4 0 4 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 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 1 A P 0 0 118 0, 0.0 26,-0.3 0, 0.0 64,-0.2 0.000 360.0 360.0 360.0 142.4 49.9 27.2 17.2 2 2 A M E -a 27 0A 17 24,-2.2 26,-2.8 62,-0.1 2,-0.5 -0.329 360.0-133.4 -55.7 149.6 47.9 24.1 16.5 3 3 A T E -aB 28 63A 35 60,-2.5 60,-2.7 24,-0.2 2,-0.6 -0.958 14.1-164.3-112.9 128.6 45.8 22.8 19.4 4 4 A L E -aB 29 62A 0 24,-2.3 26,-2.2 -2,-0.5 2,-0.5 -0.956 10.6-166.1-111.1 112.3 45.8 19.1 20.4 5 5 A G E +aB 30 61A 0 56,-2.7 56,-2.1 -2,-0.6 2,-0.3 -0.863 27.3 123.8 -99.9 126.2 42.8 18.2 22.6 6 6 A Y E -a 31 0A 16 24,-1.7 26,-2.3 -2,-0.5 -2,-0.0 -0.975 61.1 -70.6-161.0 170.0 42.7 15.0 24.5 7 7 A W E -a 32 0A 14 -2,-0.3 2,-1.8 24,-0.2 26,-0.2 -0.230 57.7 -98.7 -55.0 156.2 42.4 13.4 27.9 8 8 A N S S+ 0 0 67 24,-1.7 2,-0.2 23,-0.1 -1,-0.1 -0.185 95.6 87.1 -76.6 45.4 45.3 13.8 30.3 9 9 A I S S- 0 0 14 -2,-1.8 198,-0.2 1,-0.2 4,-0.2 -0.785 87.1-107.8-129.6 176.8 46.6 10.4 29.4 10 10 A R S >> S+ 0 0 1 196,-3.1 3,-1.6 -2,-0.2 4,-0.8 0.992 75.7 117.1 -59.2 -73.7 48.8 8.5 26.9 11 11 A G T 34 S- 0 0 6 196,-2.6 3,-0.4 195,-0.3 197,-0.1 -0.047 91.1 -20.0 39.9-125.6 45.9 6.8 25.1 12 12 A L T 34 S+ 0 0 49 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.394 128.7 68.9 -94.0 -0.1 45.4 7.7 21.4 13 13 A A T <> S+ 0 0 0 -3,-1.6 4,-3.8 -4,-0.2 5,-0.3 0.636 74.4 87.6 -93.9 -15.8 47.4 11.0 21.5 14 14 A H H X S+ 0 0 1 -4,-0.8 4,-2.2 -3,-0.4 5,-0.2 0.900 92.3 41.8 -49.8 -55.2 50.8 9.3 22.1 15 15 A S H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.856 116.5 50.0 -62.8 -39.1 51.6 8.9 18.4 16 16 A I H > S+ 0 0 0 -4,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.896 110.4 49.1 -65.7 -43.6 50.2 12.3 17.6 17 17 A R H X S+ 0 0 0 -4,-3.8 4,-1.6 2,-0.2 -2,-0.2 0.905 114.5 46.0 -60.2 -44.1 52.3 14.0 20.4 18 18 A L H X S+ 0 0 0 -4,-2.2 4,-3.1 -5,-0.3 -2,-0.2 0.901 112.6 49.2 -68.6 -42.5 55.4 12.2 19.1 19 19 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.902 110.3 51.3 -62.6 -41.7 54.7 13.0 15.5 20 20 A L H <>S+ 0 0 0 -4,-2.4 5,-3.0 2,-0.2 -1,-0.2 0.829 113.8 45.1 -63.7 -35.1 54.1 16.7 16.4 21 21 A E H ><5S+ 0 0 29 -4,-1.6 3,-1.6 3,-0.2 -2,-0.2 0.953 112.9 48.8 -72.9 -54.0 57.4 16.7 18.3 22 22 A Y H 3<5S+ 0 0 65 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.893 111.4 49.6 -44.7 -50.2 59.4 14.9 15.6 23 23 A T T 3<5S- 0 0 18 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.423 111.0-122.4 -80.6 1.9 58.1 17.2 12.9 24 24 A D T < 5 + 0 0 118 -3,-1.6 -3,-0.2 1,-0.2 2,-0.2 0.877 48.1 179.6 61.7 39.5 59.0 20.2 15.0 25 25 A S < - 0 0 18 -5,-3.0 2,-0.8 -6,-0.2 -1,-0.2 -0.499 33.9-122.6 -79.7 140.4 55.4 21.3 14.9 26 26 A S + 0 0 84 -2,-0.2 -24,-2.2 2,-0.0 2,-0.3 -0.749 58.6 140.4 -75.1 108.1 54.2 24.5 16.7 27 27 A Y E -a 2 0A 34 -2,-0.8 2,-0.3 -26,-0.3 -24,-0.2 -0.999 37.8-159.6-150.6 153.1 51.5 23.1 19.0 28 28 A E E -a 3 0A 119 -26,-2.8 -24,-2.3 -2,-0.3 2,-0.5 -0.972 25.2-118.5-132.7 157.8 49.9 23.3 22.5 29 29 A E E -a 4 0A 41 -2,-0.3 2,-0.8 -26,-0.2 -24,-0.2 -0.768 6.6-156.9-102.0 128.9 47.7 20.9 24.3 30 30 A K E -a 5 0A 77 -26,-2.2 -24,-1.7 -2,-0.5 2,-0.6 -0.887 27.3-160.9 -92.7 101.2 44.2 21.3 25.6 31 31 A K E -a 6 0A 71 -2,-0.8 2,-0.3 -26,-0.2 -24,-0.2 -0.773 7.9-163.0 -97.6 116.6 44.1 18.7 28.4 32 32 A Y E -a 7 0A 0 -26,-2.3 -24,-1.7 -2,-0.6 2,-0.5 -0.711 10.0-146.3 -92.9 141.9 40.8 17.5 29.7 33 33 A T - 0 0 57 -2,-0.3 11,-0.4 -26,-0.2 2,-0.3 -0.956 4.9-142.3-114.9 124.8 40.7 15.7 33.0 34 34 A M - 0 0 11 -2,-0.5 8,-0.2 1,-0.1 7,-0.1 -0.623 24.5-118.8 -74.2 136.6 38.3 12.9 33.8 35 35 A G - 0 0 20 6,-3.5 175,-0.1 -2,-0.3 -1,-0.1 -0.146 33.4-101.1 -59.9 166.4 36.8 12.7 37.3 36 36 A D >> - 0 0 113 1,-0.2 4,-3.4 4,-0.1 5,-0.6 -0.326 57.1 -41.0 -79.7 167.9 37.4 9.8 39.6 37 37 A A T 45S+ 0 0 59 2,-0.3 -1,-0.2 1,-0.3 174,-0.0 -0.348 116.5 28.7 -49.4 146.2 35.1 6.9 40.4 38 38 A P T 45S+ 0 0 129 0, 0.0 -1,-0.3 0, 0.0 -3,-0.0 -0.984 133.7 35.4 -81.5 -14.5 32.2 6.4 41.0 39 39 A D T 45 - 0 0 132 -3,-0.3 -2,-0.3 1,-0.1 3,-0.1 0.939 66.7-166.9 -57.8 -56.1 31.5 9.5 38.8 40 40 A Y T <5 - 0 0 68 -4,-3.4 -3,-0.2 1,-0.2 -4,-0.1 0.916 31.0-155.4 44.0 51.9 34.1 9.3 36.0 41 41 A D < + 0 0 72 -5,-0.6 -6,-3.5 1,-0.1 -1,-0.2 -0.337 26.6 179.3 -65.8 128.3 32.9 12.8 35.5 42 42 A R >> + 0 0 106 -8,-0.2 4,-2.4 -3,-0.1 3,-1.0 0.195 41.7 117.7-111.7 9.5 33.5 13.9 32.0 43 43 A S H 3> + 0 0 39 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.706 63.5 66.4 -67.0 -26.7 32.0 17.4 32.1 44 44 A Q H 3> S+ 0 0 96 -11,-0.4 4,-0.9 2,-0.2 -1,-0.3 0.932 116.2 31.8 -53.9 -48.6 35.2 19.4 31.3 45 45 A W H <> S+ 0 0 11 -3,-1.0 4,-1.5 2,-0.2 -2,-0.2 0.939 116.8 57.0 -70.5 -50.3 35.0 17.8 27.9 46 46 A L H < S+ 0 0 89 -4,-2.4 4,-0.4 1,-0.2 -2,-0.2 0.824 101.4 57.0 -58.9 -36.8 31.2 17.5 27.7 47 47 A N H < S+ 0 0 108 -4,-3.1 3,-0.5 1,-0.2 -1,-0.2 0.969 120.9 25.1 -58.9 -57.5 30.7 21.3 28.2 48 48 A E H >< S+ 0 0 52 -4,-0.9 3,-1.7 -5,-0.2 4,-0.5 0.409 92.7 104.3 -93.1 7.5 32.8 22.5 25.3 49 49 A K T 3< S+ 0 0 54 -4,-1.5 3,-0.4 1,-0.3 5,-0.3 0.830 89.9 36.4 -50.8 -41.2 32.4 19.3 23.2 50 50 A F T 3 S+ 0 0 126 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.1 0.265 108.4 68.2 -99.7 12.5 29.9 20.9 20.9 51 51 A K S < S+ 0 0 148 -3,-1.7 -1,-0.2 1,-0.1 -2,-0.2 0.403 77.6 75.8-112.8 -3.8 31.6 24.3 20.9 52 52 A L S S- 0 0 32 -4,-0.5 -1,-0.1 -3,-0.4 -2,-0.1 0.540 100.3-119.4 -93.0 -5.8 34.8 23.6 19.1 53 53 A G + 0 0 51 1,-0.3 2,-0.3 -4,-0.1 15,-0.1 0.836 57.6 155.4 75.1 30.3 33.1 23.5 15.7 54 54 A L - 0 0 16 -5,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.733 44.6-140.5 -86.6 141.3 34.2 19.9 15.0 55 55 A D S S+ 0 0 75 -2,-0.3 -1,-0.1 13,-0.3 303,-0.1 0.868 101.7 20.4 -67.4 -39.4 32.0 18.0 12.5 56 56 A F S S- 0 0 6 2,-0.1 -1,-0.3 -3,-0.0 15,-0.1 -0.644 93.3-142.3-129.4 75.2 32.2 14.8 14.6 57 57 A P + 0 0 13 0, 0.0 2,-0.3 0, 0.0 -7,-0.1 -0.042 42.4 136.7 -50.7 134.0 33.3 16.0 18.1 58 58 A N - 0 0 46 -9,-0.1 -2,-0.1 13,-0.0 -4,-0.0 -0.976 49.5 -76.0-168.4 157.4 35.7 13.5 19.6 59 59 A L S S+ 0 0 15 -2,-0.3 2,-0.1 11,-0.1 -53,-0.1 -0.986 104.3 41.3-114.0 126.4 38.9 13.1 21.6 60 60 A P S S+ 0 0 3 0, 0.0 11,-0.6 0, 0.0 2,-0.3 0.397 78.9 168.8 -86.5 162.0 41.6 13.5 20.3 61 61 A Y E -BC 5 70A 2 -56,-2.1 -56,-2.7 9,-0.2 2,-0.5 -0.987 22.0-152.2-134.2 152.6 41.1 16.5 18.1 62 62 A L E -BC 4 69A 0 7,-3.1 7,-3.0 -2,-0.3 2,-0.6 -0.987 4.5-165.6-122.1 124.2 43.5 18.8 16.2 63 63 A I E +BC 3 68A 29 -60,-2.7 -60,-2.5 -2,-0.5 2,-0.3 -0.941 14.2 167.9-106.6 115.8 42.7 22.4 15.5 64 64 A D E > - C 0 67A 41 3,-3.1 3,-1.9 -2,-0.6 2,-0.7 -0.636 60.8 -88.7-122.6 72.4 45.0 24.0 12.9 65 65 A G T 3 S+ 0 0 59 1,-0.3 -1,-0.1 -2,-0.3 -62,-0.0 -0.470 117.6 11.9 69.2-105.9 43.3 27.3 12.1 66 66 A T T 3 S+ 0 0 118 -2,-0.7 2,-0.4 -3,-0.1 -1,-0.3 0.863 120.4 78.8 -68.4 -35.6 40.8 26.5 9.3 67 67 A H E < -C 64 0A 52 -3,-1.9 -3,-3.1 2,-0.0 2,-0.5 -0.627 55.0-178.9 -87.8 125.1 41.2 22.8 9.8 68 68 A K E -C 63 0A 76 -2,-0.4 2,-0.4 -5,-0.2 -13,-0.3 -0.993 13.9-175.7-122.7 122.1 39.4 21.0 12.6 69 69 A I E +C 62 0A 1 -7,-3.0 -7,-3.1 -2,-0.5 2,-0.2 -0.960 15.2 175.4-129.3 129.3 40.2 17.3 12.8 70 70 A T E +C 61 0A 3 -2,-0.4 -9,-0.2 -9,-0.2 4,-0.1 -0.681 49.4 70.0-113.5-178.6 38.9 14.4 14.9 71 71 A Q S >> S- 0 0 14 -11,-0.6 4,-1.9 -2,-0.2 3,-0.5 0.796 75.2-122.7 67.9 115.4 39.8 10.7 14.6 72 72 A S H 3> S+ 0 0 5 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.824 109.0 50.7 -64.1 -37.9 43.4 9.9 15.6 73 73 A N H 3> S+ 0 0 4 2,-0.2 4,-2.7 1,-0.2 -1,-0.3 0.883 109.8 51.9 -62.6 -37.8 44.5 8.3 12.2 74 74 A A H <> S+ 0 0 2 -3,-0.5 4,-2.3 2,-0.2 -2,-0.2 0.882 110.2 48.4 -66.3 -38.7 43.1 11.3 10.4 75 75 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 5,-0.2 0.939 112.1 49.7 -63.9 -45.7 45.1 13.7 12.6 76 76 A L H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.906 112.8 45.7 -62.1 -43.6 48.2 11.5 12.0 77 77 A R H X S+ 0 0 11 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.917 108.9 57.2 -66.7 -41.4 47.8 11.5 8.3 78 78 A Y H X S+ 0 0 0 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.919 113.5 38.3 -52.0 -51.9 47.1 15.3 8.2 79 79 A I H X S+ 0 0 0 -4,-2.1 4,-0.7 1,-0.2 3,-0.3 0.880 113.2 57.1 -69.9 -39.9 50.4 16.0 9.9 80 80 A A H <>S+ 0 0 0 -4,-2.4 5,-2.9 -5,-0.2 3,-0.4 0.810 105.8 50.5 -61.4 -33.5 52.2 13.3 7.9 81 81 A R H ><5S+ 0 0 44 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.832 105.9 56.5 -69.9 -31.2 51.2 14.9 4.6 82 82 A K H 3<5S+ 0 0 92 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.619 116.9 33.9 -80.7 -12.6 52.4 18.3 5.8 83 83 A H T 3<5S- 0 0 66 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.086 111.7-107.3-132.9 21.4 55.9 16.9 6.4 84 84 A N T < 5S+ 0 0 103 -3,-0.9 -3,-0.2 1,-0.1 -4,-0.1 0.938 74.1 134.8 49.5 57.3 56.4 14.3 3.7 85 85 A L < + 0 0 13 -5,-2.9 69,-2.0 -8,-0.2 2,-0.3 -0.366 41.1 104.0-126.1 49.0 56.1 11.3 6.1 86 86 A C S S- 0 0 22 67,-0.2 2,-0.3 -5,-0.1 7,-0.1 -0.862 80.3 -94.6-125.4 158.1 53.7 9.3 3.9 87 87 A G - 0 0 8 -2,-0.3 -2,-0.1 1,-0.2 -3,-0.0 -0.579 36.8-172.7 -66.6 136.8 54.1 6.2 1.7 88 88 A E + 0 0 117 -2,-0.3 -1,-0.2 -3,-0.0 -3,-0.0 0.880 57.1 59.4 -99.6 -56.5 54.7 7.4 -1.9 89 89 A S S > S- 0 0 56 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.146 89.3-107.7 -70.6 166.8 54.6 4.3 -4.1 90 90 A E H > S+ 0 0 68 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.952 119.8 51.4 -55.0 -51.8 51.7 1.9 -4.5 91 91 A K H > S+ 0 0 140 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.876 112.3 46.7 -58.1 -41.2 53.5 -0.8 -2.6 92 92 A E H > S+ 0 0 48 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.892 111.6 50.6 -64.3 -42.5 54.2 1.6 0.3 93 93 A Q H X S+ 0 0 58 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.926 110.6 49.2 -66.0 -44.2 50.6 2.8 0.3 94 94 A I H X S+ 0 0 15 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.932 113.8 46.7 -53.9 -49.2 49.3 -0.7 0.4 95 95 A R H X S+ 0 0 60 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.894 112.5 50.7 -62.0 -40.2 51.7 -1.4 3.3 96 96 A E H X S+ 0 0 3 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.898 111.4 46.2 -62.3 -49.7 50.7 1.8 5.1 97 97 A D H X S+ 0 0 1 -4,-2.7 4,-1.7 2,-0.2 5,-0.2 0.894 113.5 49.1 -64.7 -42.8 47.0 1.1 4.9 98 98 A I H X S+ 0 0 5 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.955 115.1 45.1 -59.7 -50.2 47.4 -2.5 6.0 99 99 A L H X S+ 0 0 0 -4,-2.5 4,-3.3 2,-0.2 5,-0.4 0.913 108.2 54.2 -63.8 -48.5 49.6 -1.4 9.0 100 100 A E H X S+ 0 0 1 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.919 117.2 38.6 -52.1 -45.8 47.5 1.6 10.2 101 101 A N H X S+ 0 0 12 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.857 115.9 51.4 -74.8 -37.4 44.4 -0.7 10.4 102 102 A Q H X S+ 0 0 21 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.957 110.4 48.1 -67.5 -50.7 46.3 -3.7 11.7 103 103 A F H X S+ 0 0 0 -4,-3.3 4,-3.4 1,-0.2 -1,-0.2 0.897 108.7 55.9 -50.9 -44.4 47.9 -1.7 14.5 104 104 A M H X S+ 0 0 36 -4,-1.6 4,-2.5 -5,-0.4 -1,-0.2 0.911 107.1 48.8 -58.0 -43.9 44.5 -0.3 15.4 105 105 A D H X S+ 0 0 59 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.879 114.4 46.3 -60.6 -38.7 43.1 -3.8 15.8 106 106 A S H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.908 110.6 52.0 -72.8 -40.1 46.1 -4.7 18.0 107 107 A R H X S+ 0 0 14 -4,-3.4 4,-2.0 1,-0.2 3,-0.4 0.966 110.8 48.8 -54.8 -50.9 45.8 -1.5 20.0 108 108 A M H X S+ 0 0 78 -4,-2.5 4,-3.1 1,-0.3 -1,-0.2 0.755 103.2 60.6 -67.6 -30.1 42.1 -2.2 20.6 109 109 A Q H X S+ 0 0 74 -4,-1.5 4,-1.9 2,-0.2 -1,-0.3 0.918 108.0 44.7 -60.8 -45.8 42.8 -5.8 21.7 110 110 A L H X S+ 0 0 1 -4,-1.7 4,-2.4 -3,-0.4 -2,-0.2 0.924 115.2 48.2 -66.4 -40.7 44.9 -4.6 24.6 111 111 A A H X S+ 0 0 24 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.917 107.9 54.4 -62.2 -45.2 42.3 -1.9 25.4 112 112 A K H < S+ 0 0 149 -4,-3.1 4,-0.5 1,-0.2 3,-0.2 0.916 113.7 43.8 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38.0 173.9 -68.8 139.7 60.3 6.9 8.4 153 153 A T >> - 0 0 0 -2,-0.2 3,-0.7 -68,-0.0 4,-0.6 -0.742 47.5 -81.1-133.2-172.0 56.6 7.6 8.0 154 154 A F H >> S+ 0 0 0 -69,-2.0 3,-1.3 -2,-0.2 4,-1.2 0.844 118.5 64.4 -65.2 -35.5 53.5 8.1 10.2 155 155 A V H 3> S+ 0 0 0 1,-0.3 4,-4.0 2,-0.2 -1,-0.2 0.814 92.3 65.1 -60.4 -29.5 52.8 4.4 10.8 156 156 A D H <> S+ 0 0 0 -3,-0.7 4,-2.5 1,-0.2 -1,-0.3 0.862 100.7 51.4 -60.2 -33.8 56.2 4.1 12.5 157 157 A F H < S- 0 0 51 -4,-3.7 3,-2.2 1,-0.1 -1,-0.3 -0.908 74.8-161.3-129.8 99.1 54.5 -7.5 29.4 171 171 A P T 3 S+ 0 0 88 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.761 87.8 50.5 -59.1 -29.7 58.2 -6.4 29.7 172 172 A S T > S+ 0 0 62 1,-0.2 3,-1.9 2,-0.1 4,-0.4 0.465 80.1 102.8 -84.2 -1.0 59.6 -9.5 28.2 173 173 A C T < S+ 0 0 14 -3,-2.2 -1,-0.2 1,-0.3 3,-0.1 0.625 81.9 43.7 -67.2 -16.5 57.3 -9.6 25.1 174 174 A L T > S+ 0 0 0 -3,-0.4 3,-1.6 -4,-0.2 7,-0.4 0.384 85.1 97.1-102.7 1.5 59.8 -8.3 22.5 175 175 A D T < S+ 0 0 94 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.850 82.7 51.4 -65.1 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S-P 803 0H 23 3,-2.1 3,-1.0 -5,-0.1 5,-0.1 -0.828 87.9-109.0-124.2 163.3 4.6 -24.9 56.0 801 147 D F T 3 S+ 0 0 0 1,-0.3 5,-0.1 -2,-0.3 3,-0.1 0.797 119.4 43.8 -66.6 -28.4 6.5 -28.0 54.8 802 148 D L T 3 S- 0 0 8 3,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.544 122.3-106.1 -90.6 -5.6 9.6 -27.3 56.9 803 149 D G B < S+P 800 0H 9 -3,-1.0 -3,-2.1 1,-0.1 -1,-0.2 -0.947 81.0 2.6 131.3-114.1 7.5 -26.3 59.9 804 150 D D S S+ 0 0 144 -2,-0.5 2,-0.3 -5,-0.2 -1,-0.1 0.844 117.4 58.7 -81.5 -39.1 6.9 -22.8 61.3 805 151 D K S S- 0 0 55 -3,-0.1 -3,-0.4 -5,-0.1 2,-0.2 -0.733 84.1-119.6-103.1 143.2 8.7 -20.7 58.8 806 152 D I + 0 0 15 -2,-0.3 2,-0.2 -4,-0.1 -2,-0.1 -0.559 37.3 176.3 -76.8 140.0 8.0 -20.7 55.0 807 153 D T >> - 0 0 1 -2,-0.2 3,-0.7 -68,-0.0 4,-0.5 -0.727 46.4 -82.8-131.0-173.3 10.9 -21.7 52.8 808 154 D F H >> S+ 0 0 0 -69,-1.9 3,-1.4 -2,-0.2 4,-1.1 0.851 118.6 64.6 -63.2 -36.4 11.5 -22.3 49.1 809 155 D V H 3> S+ 0 0 0 1,-0.3 4,-4.0 2,-0.2 -1,-0.2 0.796 92.3 65.3 -59.0 -29.1 10.1 -25.8 49.0 810 156 D D H <> S+ 0 0 0 -3,-0.7 4,-2.4 1,-0.2 -1,-0.3 0.851 99.8 51.5 -58.4 -35.2 6.7 -24.4 49.9 811 157 D F H < S- 0 0 52 -4,-3.7 3,-2.3 1,-0.1 -1,-0.3 -0.854 74.9-162.2-128.8 96.4 -8.3 -33.1 38.7 825 171 D P T 3 S+ 0 0 85 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.713 87.0 50.7 -55.5 -28.0 -10.2 -30.5 40.7 826 172 D S T > S+ 0 0 62 1,-0.2 3,-2.1 2,-0.1 4,-0.3 0.525 79.9 101.2 -82.2 -6.9 -11.5 -32.9 43.4 827 173 D C T < S+ 0 0 18 -3,-2.3 3,-0.2 1,-0.3 -1,-0.2 0.655 81.4 45.7 -62.9 -21.1 -8.1 -34.4 44.2 828 174 D L T > S+ 0 0 0 -3,-0.4 3,-1.6 -4,-0.2 7,-0.4 0.397 84.7 97.2 -99.5 -1.3 -7.4 -32.4 47.4 829 175 D D T < S+ 0 0 96 -3,-2.1 -1,-0.2 1,-0.3 -2,-0.1 0.812 82.5 49.1 -61.9 -37.2 -10.8 -33.0 48.9 830 176 D A T 3 S+ 0 0 79 -4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.483 107.7 64.7 -77.6 -0.9 -9.9 -35.9 51.1 831 177 D F X> + 0 0 25 -3,-1.6 4,-1.7 1,-0.2 3,-0.9 -0.711 56.8 172.7-130.8 79.4 -6.9 -33.8 52.3 832 178 D P H 3> S+ 0 0 85 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.855 78.4 57.3 -61.9 -37.5 -8.0 -30.8 54.2 833 179 D N H 3> S+ 0 0 21 1,-0.2 4,-1.4 2,-0.2 -2,-0.0 0.807 107.8 48.5 -67.8 -27.7 -4.5 -29.8 55.4 834 180 D L H <> S+ 0 0 0 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.858 110.3 50.8 -73.5 -41.3 -3.3 -29.6 51.7 835 181 D K H X S+ 0 0 81 -4,-1.7 4,-2.1 -7,-0.4 -2,-0.2 0.931 111.8 48.1 -58.9 -46.9 -6.4 -27.5 50.8 836 182 D D H X S+ 0 0 85 -4,-2.9 4,-3.4 2,-0.2 -2,-0.2 0.832 106.9 57.3 -61.4 -38.0 -5.5 -25.2 53.7 837 183 D F H X S+ 0 0 0 -4,-1.4 4,-2.7 -5,-0.2 -2,-0.2 0.959 106.2 49.3 -53.8 -55.2 -2.0 -25.1 52.5 838 184 D I H X S+ 0 0 7 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.930 114.9 44.0 -49.1 -54.3 -3.2 -23.8 49.1 839 185 D S H X S+ 0 0 71 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.934 111.9 52.1 -61.1 -48.0 -5.3 -21.1 50.8 840 186 D R H < S+ 0 0 84 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.922 115.1 44.6 -48.5 -46.1 -2.6 -20.1 53.2 841 187 D F H >< S+ 0 0 0 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.941 114.6 44.3 -70.4 -50.5 -0.2 -19.8 50.3 842 188 D E H 3< S+ 0 0 53 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.707 109.7 61.2 -66.9 -17.8 -2.6 -17.9 48.0 843 189 D G T 3< S+ 0 0 54 -4,-1.7 -1,-0.3 -5,-0.3 2,-0.2 0.426 71.8 118.6 -94.9 -0.3 -3.5 -15.7 50.9 844 190 D L S <> S- 0 0 35 -3,-1.5 4,-3.4 -4,-0.2 5,-0.3 -0.520 75.9-118.5 -65.8 131.8 -0.1 -14.4 51.5 845 191 D E H > S+ 0 0 141 1,-0.2 4,-2.1 -2,-0.2 5,-0.1 0.841 110.0 35.5 -40.7 -55.1 -0.2 -10.6 51.1 846 192 D K H > S+ 0 0 70 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.837 117.4 51.9 -75.1 -34.8 2.2 -10.4 48.2 847 193 D I H > S+ 0 0 0 2,-0.2 4,-2.6 -3,-0.2 -2,-0.2 0.926 111.6 48.6 -67.0 -42.7 1.2 -13.6 46.5 848 194 D S H X S+ 0 0 34 -4,-3.4 4,-1.4 2,-0.2 -2,-0.2 0.930 111.8 48.1 -59.3 -50.1 -2.5 -12.5 46.6 849 195 D A H < S+ 0 0 55 -4,-2.1 4,-0.2 -5,-0.3 -2,-0.2 0.903 113.7 48.7 -58.1 -43.2 -1.6 -9.1 45.1 850 196 D Y H >< S+ 0 0 1 -4,-2.4 3,-1.9 1,-0.2 6,-0.6 0.922 107.4 54.0 -59.8 -46.1 0.5 -10.8 42.4 851 197 D M H 3< S+ 0 0 42 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.769 109.0 49.5 -68.6 -24.4 -2.3 -13.3 41.6 852 198 D K T 3< S+ 0 0 161 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.454 99.8 91.8 -87.7 -3.8 -4.7 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2.7 -26.9 29.6 863 209 D T > - 0 0 17 -2,-0.2 3,-2.4 1,-0.1 -1,-0.2 -0.293 51.9 -94.3 -77.8 168.8 4.2 -26.1 26.2 864 210 D K T 3 S+ 0 0 71 1,-0.3 -173,-0.1 -175,-0.1 6,-0.1 0.679 121.5 68.2 -59.1 -16.6 2.3 -26.2 22.9 865 211 D M T 3 S+ 0 0 80 -171,-0.1 -1,-0.3 5,-0.1 5,-0.1 0.601 79.4 107.4 -77.8 -10.2 3.6 -29.7 22.4 866 212 D A < - 0 0 8 -3,-2.4 -97,-0.3 1,-0.1 4,-0.2 -0.321 62.2-150.2 -68.3 146.9 1.4 -31.0 25.3 867 213 D V S S+ 0 0 69 -99,-3.0 2,-0.5 1,-0.2 3,-0.3 0.878 92.0 35.3 -77.0 -45.5 -1.7 -33.1 24.8 868 214 D W S S+ 0 0 63 -100,-1.6 -1,-0.2 1,-0.2 -6,-0.0 -0.946 127.4 10.9-108.1 131.2 -3.2 -31.7 28.0 869 215 D G S S+ 0 0 12 -2,-0.5 -7,-2.9 -3,-0.1 -1,-0.2 0.826 74.3 133.4 79.7 33.7 -2.7 -28.1 29.1 870 216 D N 0 0 48 -3,-0.3 -2,-0.1 -4,-0.2 -5,-0.1 0.734 360.0 360.0 -81.9 -29.2 -1.1 -26.8 25.9 871 217 D K 0 0 196 -7,-0.0 -10,-0.4 -8,-0.0 -9,-0.1 -0.845 360.0 360.0-117.0 360.0 -3.4 -23.8 26.1