==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 06-JUN-03 1PKW . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE A1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.GRAHN,E.JAKOBSSON,A.GUSTAFSSON,L.GREHN,B.OLIN,M.WAHLBERG,D . 442 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21014.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 323 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 4.1 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 . 2 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 . 18 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 215 48.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.5 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 0 2 0 3 1 4 4 0 2 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 . 0 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 133 0, 0.0 2,-0.0 0, 0.0 58,-0.0 0.000 360.0 360.0 360.0-168.6 76.1 34.8 -12.5 2 3 A E - 0 0 79 1,-0.1 58,-0.3 3,-0.0 3,-0.1 -0.374 360.0-116.5 -62.7 137.4 78.0 36.0 -9.4 3 4 A K - 0 0 97 1,-0.1 26,-0.2 56,-0.1 -1,-0.1 -0.620 46.1 -99.1 -59.3 132.7 81.1 34.0 -8.4 4 5 A P - 0 0 6 0, 0.0 26,-2.7 0, 0.0 2,-0.5 -0.325 37.3-149.8 -59.0 140.7 80.3 32.7 -4.9 5 6 A K E -aB 30 58A 63 53,-2.0 53,-3.0 24,-0.2 2,-0.6 -0.982 4.8-150.6-120.1 121.3 81.9 34.8 -2.2 6 7 A L E -aB 31 57A 1 24,-2.6 26,-2.5 -2,-0.5 2,-0.7 -0.850 5.1-159.2-102.4 119.2 82.8 33.1 1.1 7 8 A H E +aB 32 56A 5 49,-3.6 49,-1.5 -2,-0.6 2,-0.3 -0.875 41.3 105.9-102.0 115.3 82.8 35.1 4.2 8 9 A Y E -a 33 0A 18 24,-1.1 26,-2.0 -2,-0.7 2,-0.1 -0.963 69.5 -75.8-165.2 175.7 84.8 33.7 7.1 9 10 A F - 0 0 7 -2,-0.3 2,-2.1 24,-0.3 26,-0.1 -0.392 60.0 -90.1 -79.3 165.2 88.0 34.2 9.0 10 11 A N S S+ 0 0 85 24,-0.5 2,-0.3 -2,-0.1 -1,-0.1 -0.550 98.6 77.8 -80.6 78.1 91.3 33.0 7.4 11 12 A A S S- 0 0 5 -2,-2.1 4,-0.2 1,-0.2 193,-0.0 -0.951 88.0-101.0-168.6 167.7 91.1 29.5 8.8 12 13 A R S >> S+ 0 0 32 193,-0.5 3,-1.5 -2,-0.3 4,-1.2 0.999 71.2 123.0 -62.7 -72.3 89.5 26.1 8.3 13 14 A G T 34 S- 0 0 23 1,-0.2 3,-0.5 2,-0.2 4,-0.3 -0.031 90.9 -25.9 42.5-133.8 86.8 26.3 10.9 14 15 A R T 34 S+ 0 0 99 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.450 135.2 61.9 -89.3 -2.1 83.3 25.8 9.7 15 16 A M T X> S+ 0 0 0 -3,-1.5 4,-1.8 -4,-0.2 3,-0.6 0.604 79.3 84.2 -97.1 -15.7 83.9 27.1 6.2 16 17 A E H 3X S+ 0 0 3 -4,-1.2 4,-2.3 -3,-0.5 5,-0.2 0.834 84.2 56.2 -63.0 -36.2 86.5 24.4 5.1 17 18 A S H 3> S+ 0 0 24 -4,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.863 108.2 50.7 -66.8 -29.8 83.9 21.8 4.0 18 19 A T H <> S+ 0 0 0 -3,-0.6 4,-2.7 2,-0.2 5,-0.3 0.906 107.5 51.2 -69.5 -43.7 82.4 24.4 1.6 19 20 A R H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 5,-0.2 0.928 112.1 49.0 -59.6 -43.8 85.8 25.2 0.2 20 21 A W H X S+ 0 0 3 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.902 112.6 46.7 -58.2 -45.7 86.3 21.5 -0.4 21 22 A L H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.947 114.6 44.9 -70.7 -47.4 82.9 21.0 -2.0 22 23 A L H <>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 4,-0.3 0.912 114.8 48.7 -58.9 -46.5 83.2 24.0 -4.4 23 24 A A H ><5S+ 0 0 16 -4,-2.3 3,-1.5 -5,-0.3 -2,-0.2 0.911 110.5 50.8 -59.9 -43.8 86.7 23.1 -5.4 24 25 A A H 3<5S+ 0 0 7 -4,-2.3 -1,-0.2 1,-0.3 168,-0.2 0.848 108.2 53.1 -64.2 -31.9 85.8 19.5 -6.0 25 26 A A T 3<5S- 0 0 32 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.462 115.9-116.9 -80.8 -3.0 82.9 20.7 -8.2 26 27 A G T < 5 + 0 0 50 -3,-1.5 2,-0.5 -4,-0.3 -3,-0.2 0.686 62.1 153.3 74.7 20.1 85.3 22.8 -10.2 27 28 A V < - 0 0 22 -5,-2.5 2,-0.3 -6,-0.2 -1,-0.2 -0.724 41.5-136.2 -94.5 122.9 83.6 26.1 -9.2 28 29 A E + 0 0 148 -2,-0.5 2,-0.3 -5,-0.0 -1,-0.0 -0.560 35.8 168.0 -71.6 134.2 85.7 29.3 -9.1 29 30 A F - 0 0 29 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.960 26.7-134.1-145.1 164.8 85.0 31.3 -5.9 30 31 A E E -a 5 0A 98 -26,-2.7 -24,-2.6 -2,-0.3 2,-0.4 -0.856 12.8-145.4-117.9 154.2 86.3 34.2 -4.0 31 32 A E E -a 6 0A 47 -2,-0.3 2,-0.5 -26,-0.2 -24,-0.2 -0.953 5.9-164.2-117.9 144.4 86.9 34.7 -0.3 32 33 A K E -a 7 0A 120 -26,-2.5 -24,-1.1 -2,-0.4 2,-0.2 -0.943 23.5-144.9-124.7 104.4 86.5 37.8 1.9 33 34 A F E -a 8 0A 53 -2,-0.5 2,-0.6 -26,-0.2 -24,-0.3 -0.504 5.9-138.3 -78.7 135.0 88.4 37.3 5.2 34 35 A I + 0 0 6 -26,-2.0 -24,-0.5 -2,-0.2 3,-0.1 -0.849 27.4 173.2 -83.2 118.5 87.1 38.8 8.4 35 36 A K + 0 0 143 -2,-0.6 2,-0.3 -26,-0.1 -1,-0.1 0.582 58.0 21.9-104.9 -16.1 90.2 40.1 10.1 36 37 A S S > S- 0 0 33 1,-0.1 4,-1.4 182,-0.1 3,-0.4 -0.913 79.5-104.1-145.2 169.6 88.7 41.9 13.1 37 38 A A H > S+ 0 0 5 180,-0.4 4,-2.4 -2,-0.3 5,-0.1 0.828 119.9 60.5 -63.1 -29.1 85.7 42.1 15.4 38 39 A E H > S+ 0 0 125 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.824 100.4 52.3 -71.1 -34.2 84.8 45.2 13.5 39 40 A D H > S+ 0 0 63 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.900 113.1 45.4 -64.7 -45.2 84.6 43.4 10.2 40 41 A L H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.889 111.1 52.9 -63.2 -41.9 82.2 40.9 11.7 41 42 A D H X S+ 0 0 57 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.870 106.6 52.7 -68.1 -35.9 80.2 43.7 13.4 42 43 A K H X S+ 0 0 129 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.921 109.2 48.9 -61.9 -48.3 79.7 45.5 10.1 43 44 A L H <>S+ 0 0 24 -4,-1.7 5,-1.7 2,-0.2 6,-0.6 0.912 114.8 46.0 -56.5 -45.1 78.4 42.3 8.4 44 45 A R H ><5S+ 0 0 59 -4,-2.4 3,-1.7 1,-0.2 5,-0.2 0.962 114.0 47.3 -59.8 -53.7 76.0 41.8 11.3 45 46 A N H 3<5S+ 0 0 135 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.877 108.2 55.4 -55.7 -41.9 74.9 45.5 11.4 46 47 A D T 3<5S- 0 0 76 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.380 114.5-114.6 -82.0 1.3 74.3 45.5 7.6 47 48 A G T < 5S+ 0 0 41 -3,-1.7 -3,-0.2 -4,-0.2 -2,-0.1 0.573 79.5 123.0 83.8 16.3 72.0 42.6 7.8 48 49 A Y < + 0 0 95 -5,-1.7 2,-0.6 -6,-0.2 -4,-0.2 0.569 63.4 64.1 -85.5 -11.1 74.0 40.0 5.8 49 50 A L > - 0 0 1 -6,-0.6 3,-1.6 -5,-0.2 -1,-0.1 -0.918 65.8-161.8-120.4 102.3 74.1 37.4 8.6 50 51 A M T 3 S+ 0 0 31 -2,-0.6 -1,-0.1 13,-0.3 14,-0.0 0.862 95.6 25.0 -52.9 -42.3 70.7 36.0 9.5 51 52 A F T 3 S- 0 0 1 2,-0.3 -1,-0.3 305,-0.1 3,-0.1 0.101 115.0-105.1-110.4 18.6 71.8 34.7 12.9 52 53 A Q S < S+ 0 0 57 -3,-1.6 2,-0.3 1,-0.2 -8,-0.1 0.706 88.7 108.4 64.5 23.7 74.8 37.1 13.4 53 54 A Q - 0 0 69 2,-0.1 -2,-0.3 -9,-0.1 -1,-0.2 -0.857 57.7-113.8-125.2 157.3 77.2 34.3 12.5 54 55 A V S S+ 0 0 17 -2,-0.3 2,-0.2 -3,-0.1 -46,-0.1 -0.843 71.9 92.1-113.2 165.3 79.4 33.1 9.8 55 56 A P + 0 0 6 0, 0.0 11,-0.8 0, 0.0 2,-0.3 0.305 61.2 166.5 -60.2 147.4 80.0 31.1 7.6 56 57 A M E -BC 7 65A 0 -49,-1.5 -49,-3.6 -2,-0.2 2,-0.4 -0.987 17.7-165.2-134.8 140.2 78.1 33.2 5.1 57 58 A V E -BC 6 64A 0 7,-2.7 7,-2.4 -2,-0.3 2,-0.7 -0.991 14.4-144.9-126.0 126.0 78.3 32.6 1.3 58 59 A E E +BC 5 63A 18 -53,-3.0 -53,-2.0 -2,-0.4 2,-0.3 -0.842 42.1 147.7 -85.4 113.7 77.0 35.1 -1.3 59 60 A I E > - C 0 62A 2 3,-1.6 3,-2.3 -2,-0.7 5,-0.1 -0.965 61.0 -7.8-152.6 132.2 75.6 32.9 -4.1 60 61 A D T 3 S- 0 0 26 -58,-0.3 3,-0.1 -2,-0.3 -57,-0.0 0.866 128.0 -52.1 49.5 49.3 72.7 33.4 -6.6 61 62 A G T 3 S+ 0 0 60 1,-0.2 -1,-0.3 3,-0.0 2,-0.2 0.282 114.0 115.6 73.4 -8.7 71.5 36.6 -4.9 62 63 A M E < -C 59 0A 18 -3,-2.3 -3,-1.6 1,-0.0 2,-0.6 -0.598 61.7-146.1 -91.0 150.1 71.3 35.0 -1.4 63 64 A K E -C 58 0A 64 -2,-0.2 2,-0.5 -5,-0.2 -13,-0.3 -0.818 37.1-165.5-103.5 83.1 73.3 35.8 1.7 64 65 A L E +C 57 0A 0 -7,-2.4 -7,-2.7 -2,-0.6 2,-0.2 -0.609 13.5 175.9 -86.9 120.4 73.3 32.2 2.7 65 66 A V E +C 56 0A 4 -2,-0.5 -9,-0.2 -9,-0.2 4,-0.1 -0.725 40.8 67.6-114.8 170.3 74.3 31.3 6.3 66 67 A Q S >> S- 0 0 22 -11,-0.8 4,-2.3 -2,-0.2 3,-0.7 0.755 74.8-119.9 81.2 113.4 74.3 28.0 8.1 67 68 A T H 3> S+ 0 0 27 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.851 111.6 48.2 -47.4 -48.3 76.9 25.4 7.0 68 69 A R H 3> S+ 0 0 52 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.845 110.6 51.7 -68.9 -33.7 74.3 22.7 6.0 69 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.0 245,-0.2 -1,-0.2 0.920 113.4 45.6 -60.4 -46.4 72.2 25.3 4.1 70 71 A I H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.934 117.6 42.5 -61.6 -50.7 75.3 26.4 2.1 71 72 A L H X S+ 0 0 12 -4,-2.7 4,-2.9 -5,-0.2 5,-0.2 0.853 112.3 52.4 -70.6 -39.1 76.4 22.8 1.4 72 73 A N H X S+ 0 0 9 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.914 113.2 46.0 -64.0 -41.9 72.9 21.4 0.6 73 74 A Y H X S+ 0 0 10 -4,-2.0 4,-3.0 2,-0.2 -2,-0.2 0.957 115.1 44.9 -65.3 -52.0 72.5 24.3 -2.0 74 75 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 6,-0.2 0.935 112.3 52.9 -61.4 -43.8 75.9 23.9 -3.5 75 76 A A H <>S+ 0 0 0 -4,-2.9 5,-3.0 1,-0.2 6,-0.5 0.939 114.1 41.7 -59.0 -44.0 75.6 20.1 -3.7 76 77 A S H ><5S+ 0 0 26 -4,-2.1 3,-1.7 -5,-0.2 -2,-0.2 0.946 111.5 54.6 -66.3 -48.7 72.2 20.3 -5.5 77 78 A K H 3<5S+ 0 0 74 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.862 116.2 38.8 -52.4 -38.9 73.3 23.1 -7.9 78 79 A Y T 3<5S- 0 0 69 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.038 114.3-109.6-109.7 24.8 76.3 21.1 -9.0 79 80 A N T < 5S+ 0 0 123 -3,-1.7 -3,-0.2 1,-0.1 3,-0.2 0.824 82.8 120.8 55.4 43.4 74.8 17.6 -9.1 80 81 A L < + 0 0 13 -5,-3.0 74,-2.9 -6,-0.2 75,-0.3 0.013 54.4 78.3-118.4 21.1 76.6 16.2 -6.1 81 82 A Y S S- 0 0 5 -6,-0.5 -1,-0.1 1,-0.4 3,-0.1 -0.048 102.7-101.7-122.6 34.0 73.5 15.4 -4.1 82 83 A G - 0 0 33 70,-0.2 -1,-0.4 -3,-0.2 3,-0.1 -0.013 35.8 -82.0 73.3 178.1 72.4 12.2 -5.9 83 84 A K S S+ 0 0 125 1,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.665 96.7 3.3 -99.6 -17.8 69.7 11.6 -8.5 84 85 A D S > S- 0 0 76 -3,-0.1 4,-2.3 1,-0.0 5,-0.2 -0.940 85.2 -78.9-159.2 177.1 66.6 11.3 -6.4 85 86 A I H > S+ 0 0 46 -2,-0.3 4,-1.4 1,-0.2 213,-0.1 0.776 123.3 51.8 -55.0 -36.5 65.0 11.4 -3.0 86 87 A K H > S+ 0 0 100 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.904 109.7 47.5 -75.0 -41.0 66.2 7.9 -2.0 87 88 A E H > S+ 0 0 29 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.883 110.1 54.0 -65.1 -36.7 69.9 8.6 -3.0 88 89 A R H X S+ 0 0 54 -4,-2.3 4,-3.2 1,-0.2 -1,-0.2 0.855 104.3 55.8 -62.7 -37.0 69.7 11.9 -1.0 89 90 A A H X S+ 0 0 1 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.902 110.5 43.4 -60.0 -45.2 68.5 9.9 2.0 90 91 A L H X S+ 0 0 60 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.934 115.7 49.7 -66.1 -43.0 71.6 7.6 1.8 91 92 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.925 111.3 48.3 -61.7 -45.3 73.8 10.7 1.2 92 93 A D H X S+ 0 0 4 -4,-3.2 4,-2.0 2,-0.2 -1,-0.2 0.889 111.4 49.7 -62.1 -42.5 72.3 12.5 4.2 93 94 A M H X S+ 0 0 11 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.963 114.7 45.7 -63.0 -45.5 72.7 9.5 6.5 94 95 A Y H X S+ 0 0 20 -4,-2.6 4,-1.9 1,-0.2 3,-0.3 0.935 115.6 43.6 -63.7 -47.0 76.3 9.1 5.5 95 96 A I H X S+ 0 0 9 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.769 107.5 58.9 -78.6 -22.3 77.3 12.8 5.7 96 97 A E H X S+ 0 0 11 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.830 106.5 49.9 -73.1 -30.4 75.4 13.4 9.0 97 98 A G H X S+ 0 0 0 -4,-1.5 4,-1.9 -3,-0.3 5,-0.2 0.925 110.3 49.6 -64.2 -48.4 77.7 10.7 10.4 98 99 A I H X S+ 0 0 12 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.891 110.2 51.8 -52.8 -41.8 80.6 12.5 9.0 99 100 A A H X S+ 0 0 29 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.915 106.7 52.8 -65.4 -42.5 79.4 15.7 10.5 100 101 A D H X S+ 0 0 48 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.897 115.5 39.3 -58.9 -45.6 79.0 14.2 14.0 101 102 A L H X S+ 0 0 1 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.919 115.7 53.0 -70.9 -42.5 82.6 12.9 14.0 102 103 A G H X S+ 0 0 21 -4,-2.6 4,-2.7 -5,-0.2 -2,-0.2 0.863 106.1 53.2 -58.9 -39.4 83.9 16.0 12.3 103 104 A E H X S+ 0 0 70 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.897 105.9 53.6 -69.9 -40.3 82.2 18.2 15.0 104 105 A M H X S+ 0 0 40 -4,-1.5 4,-0.6 1,-0.2 -1,-0.2 0.920 114.1 41.7 -55.0 -47.6 84.0 16.2 17.8 105 106 A I H >< S+ 0 0 27 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.906 109.5 58.9 -69.8 -43.4 87.4 16.8 16.2 106 107 A L H 3< S+ 0 0 59 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.841 110.9 42.3 -49.3 -38.9 86.6 20.4 15.3 107 108 A L H >X S+ 0 0 65 -4,-1.6 3,-1.8 1,-0.2 4,-1.1 0.486 83.5 99.0 -97.6 -4.4 86.0 21.2 19.0 108 109 A L G X< S+ 0 0 11 -3,-1.0 3,-0.7 -4,-0.6 -1,-0.2 0.888 83.2 51.0 -50.1 -48.8 88.9 19.3 20.6 109 110 A P G 34 S+ 0 0 68 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.615 105.9 58.5 -67.3 -10.6 91.1 22.4 20.9 110 111 A V G <4 S+ 0 0 92 -3,-1.8 -2,-0.2 2,-0.1 -3,-0.1 0.727 83.3 106.8 -83.4 -33.1 88.1 24.1 22.7 111 112 A X S << S- 0 0 39 -4,-1.1 5,-0.1 -3,-0.7 -3,-0.0 -0.174 87.9 -95.9 -38.1 124.0 88.0 21.3 25.4 112 113 A P >> - 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0 0 83 -7,-0.3 -3,-0.1 -5,-0.2 -191,-0.1 -0.295 54.9-134.4 -53.1 133.7 53.1 14.1 21.0 426 205 B K - 0 0 15 1,-0.1 3,-0.1 -193,-0.1 -1,-0.1 -0.658 9.0-120.3 -97.4 150.4 55.4 13.6 24.0 427 206 B P - 0 0 86 0, 0.0 -193,-0.6 0, 0.0 -1,-0.1 -0.258 46.8 -70.3 -76.6 169.8 55.7 15.5 27.3 428 207 B P - 0 0 71 0, 0.0 2,-0.1 0, 0.0 -41,-0.0 -0.319 56.6-103.4 -55.7 138.2 58.7 17.4 28.6 429 208 B M - 0 0 63 -3,-0.1 2,-0.2 4,-0.1 -196,-0.1 -0.445 42.9-168.6 -61.6 132.7 61.6 15.3 29.7 430 209 B D > - 0 0 92 -2,-0.1 4,-1.3 -3,-0.1 5,-0.1 -0.502 40.7 -87.3-110.6-172.8 61.7 15.0 33.5 431 210 B E H > S+ 0 0 152 -2,-0.2 4,-1.5 2,-0.2 5,-0.1 0.882 125.6 50.4 -68.1 -36.4 64.5 13.6 35.7 432 211 B K H > S+ 0 0 155 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.875 106.6 52.1 -73.1 -39.7 63.2 10.0 35.5 433 212 B S H > S+ 0 0 18 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.880 111.0 51.6 -61.1 -34.8 62.9 9.9 31.7 434 213 B L H X S+ 0 0 4 -4,-1.3 4,-1.7 2,-0.2 -2,-0.2 0.846 108.1 49.5 -69.6 -36.6 66.5 11.1 31.7 435 214 B E H X S+ 0 0 109 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.865 106.8 56.4 -68.7 -39.6 67.6 8.3 34.1 436 215 B E H X S+ 0 0 54 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.900 106.9 50.4 -52.1 -45.0 65.8 5.8 31.8 437 216 B A H X S+ 0 0 4 -4,-1.5 4,-3.1 2,-0.2 6,-0.4 0.906 107.9 51.6 -65.2 -44.1 68.0 7.1 28.9 438 217 B R H X S+ 0 0 79 -4,-1.7 4,-0.6 1,-0.2 5,-0.3 0.927 110.5 50.2 -55.7 -45.1 71.2 6.7 31.0 439 218 B K H < S+ 0 0 119 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.857 117.9 38.1 -61.9 -38.3 70.2 3.1 31.8 440 219 B I H < S+ 0 0 1 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.928 127.1 32.7 -82.8 -50.5 69.5 2.3 28.1 441 220 B F H < S- 0 0 60 -4,-3.1 -2,-0.2 -5,-0.1 -1,-0.2 0.171 102.1-131.5 -89.5 13.0 72.4 4.2 26.4 442 221 B R < 0 0 149 -4,-0.6 -3,-0.2 -5,-0.2 -4,-0.2 0.572 360.0 360.0 42.5 25.1 74.7 3.5 29.5 443 222 B F 0 0 143 -6,-0.4 -1,-0.2 -5,-0.3 -5,-0.1 0.065 360.0 360.0 -86.8 360.0 75.7 7.2 29.7