==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-OCT-04 1XW6 . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE MU 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.PATSKOVSKY,L.PATSKOVSKA,S.C.ALMO,I.LISTOWSKY . 868 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38039.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 596 68.7 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 . 36 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 . 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 . 29 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 357 41.1 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 1 0 0 7 0 4 0 8 0 0 0 3 1 0 0 0 0 0 0 4 0 3 1 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 . 0 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 99 0, 0.0 26,-0.2 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 160.8 -2.7 -12.3 65.8 2 2 A M E -a 27 0A 20 24,-1.0 26,-2.4 62,-0.1 2,-0.4 -0.229 360.0-153.8 -56.3 139.1 -1.9 -9.1 67.6 3 3 A I E -aB 28 63A 38 60,-2.4 60,-2.6 24,-0.2 2,-0.5 -0.979 14.1-160.0-130.0 133.3 -4.7 -6.6 67.4 4 4 A L E -aB 29 62A 1 24,-2.5 26,-2.3 -2,-0.4 2,-0.5 -0.932 13.7-162.7-106.8 122.4 -4.8 -2.8 67.5 5 5 A G E +aB 30 61A 0 56,-2.5 56,-1.8 -2,-0.5 2,-0.3 -0.913 28.5 123.7-110.8 134.2 -8.1 -1.2 68.4 6 6 A Y E -a 31 0A 19 24,-1.9 26,-2.0 -2,-0.5 5,-0.1 -0.958 59.9 -66.1-169.0 173.7 -8.9 2.4 67.7 7 7 A W E -a 32 0A 30 -2,-0.3 2,-2.0 24,-0.2 26,-0.2 -0.306 59.7 -95.3 -67.2 165.1 -11.3 4.8 66.0 8 8 A D S S+ 0 0 69 24,-2.1 2,-0.2 23,-0.1 -1,-0.1 -0.255 99.3 76.0 -80.0 51.0 -11.4 4.8 62.2 9 9 A I S S- 0 0 12 -2,-2.0 198,-0.2 1,-0.2 4,-0.1 -0.776 89.4-101.6-143.8-174.1 -9.0 7.8 62.1 10 10 A R S >> S+ 0 0 1 196,-2.8 3,-1.6 -2,-0.2 4,-0.5 0.956 73.8 116.8 -78.2 -72.3 -5.3 8.7 62.5 11 11 A G G >4 S- 0 0 5 196,-2.0 3,-1.2 195,-0.4 4,-0.3 0.009 89.7 -14.5 42.6-138.3 -5.3 10.2 66.1 12 12 A L G 34 S+ 0 0 52 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.461 128.9 68.0 -73.7 -7.2 -3.3 8.5 68.8 13 13 A A G <> S+ 0 0 0 -3,-1.6 4,-2.8 1,-0.1 -1,-0.2 0.616 76.6 86.9 -89.4 -10.3 -2.9 5.2 66.8 14 14 A H H S+ 0 0 5 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.833 115.8 53.3 -62.1 -32.0 2.8 6.4 65.9 16 16 A I H > S+ 0 0 0 -4,-0.3 4,-2.8 2,-0.2 -2,-0.2 0.924 108.5 47.1 -67.9 -49.8 1.7 2.9 66.9 17 17 A R H X S+ 0 0 2 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.939 113.5 49.9 -57.0 -47.6 0.8 1.8 63.4 18 18 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.904 112.6 46.3 -58.0 -45.6 4.0 3.2 62.1 19 19 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.886 109.9 53.2 -65.1 -43.1 6.0 1.4 64.8 20 20 A L H <>S+ 0 0 0 -4,-2.8 5,-3.0 1,-0.2 4,-0.2 0.834 113.0 45.6 -59.7 -35.7 4.2 -1.8 64.2 21 21 A E H ><5S+ 0 0 25 -4,-1.9 3,-1.0 -5,-0.2 -2,-0.2 0.919 111.8 49.5 -73.9 -46.8 5.1 -1.5 60.5 22 22 A Y H 3<5S+ 0 0 66 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.846 112.9 47.7 -60.6 -37.2 8.8 -0.6 61.0 23 23 A T T 3<5S- 0 0 18 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.513 111.7-121.5 -83.6 -3.5 9.2 -3.5 63.4 24 24 A D T < 5 + 0 0 127 -3,-1.0 -3,-0.2 -4,-0.2 2,-0.2 0.905 47.8 179.5 64.1 45.0 7.5 -5.9 61.0 25 25 A S < - 0 0 25 -5,-3.0 2,-0.8 -6,-0.2 -1,-0.2 -0.511 32.2-124.6 -82.8 145.8 4.9 -6.8 63.5 26 26 A S + 0 0 92 -2,-0.2 -24,-1.0 -23,-0.0 2,-0.3 -0.797 54.2 143.1 -88.5 110.0 2.1 -9.3 62.8 27 27 A Y E -a 2 0A 36 -2,-0.8 2,-0.3 -26,-0.2 -24,-0.2 -0.986 38.9-154.5-150.6 161.7 -1.2 -7.4 63.6 28 28 A E E -a 3 0A 113 -26,-2.4 -24,-2.5 -2,-0.3 2,-0.4 -0.774 23.6-128.8-123.6 169.7 -4.8 -6.7 62.7 29 29 A E E -a 4 0A 50 -2,-0.3 2,-0.9 -26,-0.2 -24,-0.2 -0.983 5.2-156.0-130.8 123.8 -6.9 -3.6 63.4 30 30 A K E -a 5 0A 74 -26,-2.3 -24,-1.9 -2,-0.4 2,-0.4 -0.873 24.6-161.7 -95.1 105.5 -10.3 -3.4 65.0 31 31 A K E -a 6 0A 68 -2,-0.9 2,-0.4 -26,-0.2 -24,-0.2 -0.755 6.4-159.3 -94.6 132.6 -11.6 -0.2 63.7 32 32 A Y E -a 7 0A 0 -26,-2.0 -24,-2.1 -2,-0.4 2,-0.4 -0.935 8.8-146.9-109.5 134.2 -14.5 1.5 65.4 33 33 A T - 0 0 57 -2,-0.4 11,-0.4 -26,-0.2 2,-0.4 -0.855 6.9-143.1-105.5 133.9 -16.6 4.1 63.5 34 34 A M - 0 0 10 -2,-0.4 8,-0.2 10,-0.1 7,-0.1 -0.766 24.3-114.2 -93.2 140.4 -18.2 7.1 65.2 35 35 A G - 0 0 22 6,-2.8 175,-0.1 -2,-0.4 -1,-0.1 -0.287 34.0-103.0 -70.1 158.1 -21.6 8.2 64.1 36 36 A D >> - 0 0 112 1,-0.2 4,-2.2 4,-0.1 5,-0.5 -0.167 59.7 -34.3 -74.0 173.2 -22.1 11.6 62.5 37 37 A A T 45S+ 0 0 60 1,-0.3 -1,-0.2 2,-0.2 174,-0.0 -0.195 108.7 29.4 -63.4 162.5 -23.5 14.7 64.2 38 38 A P T 45S+ 0 0 119 0, 0.0 -1,-0.3 0, 0.0 -3,-0.0 -0.987 132.9 27.5 -85.4 -12.6 -25.4 15.7 66.2 39 39 A D T 45S- 0 0 138 -3,-0.4 -2,-0.2 2,-0.0 3,-0.1 0.850 76.3-154.7 -73.5 -40.8 -25.1 12.5 68.3 40 40 A Y T <5 - 0 0 73 -4,-2.2 -4,-0.1 1,-0.2 -3,-0.1 0.959 25.3-142.2 58.1 51.8 -21.6 11.3 67.4 41 41 A D < + 0 0 77 -5,-0.5 -6,-2.8 1,-0.1 3,-0.2 -0.220 30.3 177.1 -50.8 121.9 -22.7 7.8 68.3 42 42 A R >> + 0 0 96 -8,-0.2 4,-2.6 -3,-0.1 3,-1.4 0.200 45.4 113.5-112.8 13.0 -19.9 5.9 70.0 43 43 A S H 3> + 0 0 38 1,-0.3 4,-2.0 2,-0.2 -1,-0.1 0.674 63.6 70.0 -60.8 -21.4 -21.9 2.6 70.6 44 44 A Q H 34 S+ 0 0 89 -11,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 0.868 115.1 28.4 -64.3 -33.5 -19.8 0.6 68.3 45 45 A W H X> S+ 0 0 6 -3,-1.4 3,-2.1 -12,-0.1 4,-1.7 0.888 119.3 54.6 -88.7 -51.5 -17.0 1.0 70.9 46 46 A L H 3X S+ 0 0 64 -4,-2.6 4,-0.5 1,-0.3 -3,-0.2 0.804 100.3 60.4 -54.6 -37.3 -19.2 1.3 74.1 47 47 A N H 3< S+ 0 0 102 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.1 0.470 121.3 26.3 -71.7 0.5 -21.1 -1.9 73.4 48 48 A E H X4 S+ 0 0 43 -3,-2.1 3,-2.0 -5,-0.1 4,-0.3 0.419 92.5 100.5-137.2 -14.8 -17.7 -3.7 73.6 49 49 A K H 3< S+ 0 0 44 -4,-1.7 3,-0.5 1,-0.3 5,-0.3 0.820 92.8 35.0 -44.2 -47.5 -15.6 -1.4 75.8 50 50 A F T 3< S+ 0 0 113 -4,-0.5 -1,-0.3 1,-0.2 436,-0.2 0.234 107.9 69.0 -96.9 11.1 -16.0 -3.5 78.9 51 51 A K S < S+ 0 0 92 -3,-2.0 -1,-0.2 1,-0.1 -2,-0.2 0.230 81.4 74.8-112.0 12.4 -16.0 -6.9 77.2 52 52 A L S S- 0 0 13 -3,-0.5 -1,-0.1 -4,-0.3 -2,-0.1 0.470 101.2-113.3-104.2 -4.0 -12.4 -7.0 76.1 53 53 A G + 0 0 7 1,-0.3 2,-0.4 -3,-0.1 15,-0.1 0.724 61.1 153.4 79.9 19.2 -10.6 -7.7 79.4 54 54 A L - 0 0 4 -5,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.702 42.2-146.0 -84.1 134.1 -8.9 -4.3 79.5 55 55 A D S S+ 0 0 43 -2,-0.4 -1,-0.1 13,-0.3 303,-0.1 0.943 99.2 21.1 -63.6 -49.8 -8.0 -3.1 83.1 56 56 A F S S- 0 0 3 -3,-0.1 -1,-0.3 302,-0.0 15,-0.1 -0.795 96.8-135.1-120.3 84.8 -8.7 0.6 82.2 57 57 A P + 0 0 18 0, 0.0 2,-0.3 0, 0.0 -7,-0.1 -0.153 48.2 134.8 -44.2 119.1 -10.9 0.4 79.1 58 58 A N - 0 0 55 -9,-0.1 -2,-0.0 13,-0.0 -4,-0.0 -0.954 49.0 -79.7-161.1 169.0 -9.7 2.9 76.5 59 59 A L S S+ 0 0 14 -2,-0.3 -53,-0.1 1,-0.1 2,-0.1 -0.999 101.4 40.6-125.7 131.0 -8.8 3.5 72.9 60 60 A P S S+ 0 0 2 0, 0.0 11,-0.6 0, 0.0 2,-0.3 0.431 78.2 167.5 -78.7 161.6 -6.3 2.7 71.5 61 61 A Y E -BC 5 70A 2 -56,-1.8 -56,-2.5 9,-0.2 2,-0.4 -0.923 22.0-151.1-135.1 155.7 -5.8 -0.7 73.0 62 62 A L E -BC 4 69A 0 7,-2.4 7,-2.8 -2,-0.3 2,-0.6 -0.980 4.4-163.4-133.1 122.8 -3.4 -3.6 72.0 63 63 A I E +BC 3 68A 30 -60,-2.6 -60,-2.4 -2,-0.4 2,-0.3 -0.924 15.0 167.8-108.6 117.7 -4.2 -7.2 72.5 64 64 A D E > - C 0 67A 39 3,-3.3 3,-1.8 -2,-0.6 2,-0.5 -0.696 63.9 -75.9-128.6 80.2 -1.3 -9.6 72.2 65 65 A G T 3 S+ 0 0 60 -2,-0.3 -1,-0.1 1,-0.3 0, 0.0 -0.557 120.4 1.1 69.1-120.8 -2.4 -12.9 73.6 66 66 A A T 3 S+ 0 0 93 -2,-0.5 2,-0.6 -3,-0.1 -1,-0.3 0.696 118.7 91.4 -71.3 -22.1 -2.5 -12.7 77.4 67 67 A H E < +C 64 0A 50 -3,-1.8 -3,-3.3 2,-0.0 2,-0.6 -0.695 49.4 177.4 -84.6 115.1 -1.4 -9.0 77.2 68 68 A K E -C 63 0A 54 -2,-0.6 2,-0.4 -5,-0.2 -13,-0.3 -0.971 15.8-177.0-114.1 111.6 -4.2 -6.4 77.0 69 69 A I E +C 62 0A 1 -7,-2.8 -7,-2.4 -2,-0.6 2,-0.2 -0.917 12.7 179.7-119.8 140.1 -2.7 -2.9 77.0 70 70 A T E +C 61 0A 3 -2,-0.4 -9,-0.2 -9,-0.2 4,-0.1 -0.686 46.7 71.0-121.3 179.8 -4.2 0.5 77.0 71 71 A Q S >> S- 0 0 15 -11,-0.6 4,-2.0 -2,-0.2 3,-1.1 0.826 74.8-121.1 72.9 107.2 -2.6 4.0 77.0 72 72 A S H 3> S+ 0 0 9 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.847 111.5 50.0 -43.1 -47.8 -0.9 4.9 73.7 73 73 A N H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.802 108.9 52.6 -65.1 -32.7 2.5 5.4 75.2 74 74 A A H <> S+ 0 0 1 -3,-1.1 4,-2.3 2,-0.2 -1,-0.2 0.878 108.0 51.0 -69.1 -40.4 2.3 2.1 77.0 75 75 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 5,-0.2 0.924 110.5 49.6 -62.3 -44.5 1.5 0.3 73.8 76 76 A L H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.880 111.2 48.8 -60.6 -44.3 4.5 1.9 72.1 77 77 A C H X S+ 0 0 9 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.875 109.0 53.7 -62.6 -41.6 6.8 0.9 74.9 78 78 A Y H X S+ 0 0 3 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.915 114.8 39.2 -59.1 -49.7 5.5 -2.7 74.8 79 79 A I H >X S+ 0 0 0 -4,-2.1 3,-0.7 1,-0.2 4,-0.7 0.926 115.1 53.5 -66.4 -47.1 6.2 -3.0 71.1 80 80 A A H ><>S+ 0 0 0 -4,-2.7 5,-2.4 1,-0.2 3,-0.9 0.848 101.8 59.5 -56.0 -39.2 9.5 -1.1 71.4 81 81 A R H ><5S+ 0 0 48 -4,-2.4 3,-0.9 1,-0.3 -1,-0.2 0.847 101.2 54.9 -60.1 -35.1 10.7 -3.4 74.2 82 82 A K H <<5S+ 0 0 101 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.682 116.0 37.6 -71.5 -21.6 10.5 -6.4 71.8 83 83 A H T <<5S- 0 0 71 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.089 111.8-109.9-121.6 26.1 12.7 -4.7 69.3 84 84 A N T < 5S+ 0 0 133 -3,-0.9 -3,-0.2 1,-0.1 3,-0.2 0.886 75.8 132.6 45.9 50.7 15.2 -2.9 71.5 85 85 A L < + 0 0 12 -5,-2.4 69,-2.3 -8,-0.1 70,-0.3 -0.033 41.4 89.7-116.5 28.6 13.9 0.5 70.6 86 86 A C S S- 0 0 38 -6,-0.3 -1,-0.1 1,-0.2 10,-0.1 0.607 99.9 -92.9-100.4 -13.8 13.7 1.9 74.2 87 87 A G - 0 0 13 -3,-0.2 -1,-0.2 65,-0.2 -2,-0.1 -0.036 29.1-149.1 108.1 141.5 17.2 3.4 74.4 88 88 A E S S+ 0 0 115 -2,-0.1 -3,-0.0 -3,-0.1 -4,-0.0 0.790 71.5 59.3-111.1 -53.9 20.3 1.7 75.8 89 89 A T S > S- 0 0 77 1,-0.1 4,-1.9 4,-0.0 5,-0.1 -0.257 88.5-111.2 -73.4 167.0 22.6 4.2 77.4 90 90 A E H > S+ 0 0 71 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.903 118.8 53.1 -65.0 -42.7 21.4 6.4 80.3 91 91 A E H > S+ 0 0 92 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.847 108.5 50.0 -60.3 -38.4 21.5 9.5 78.2 92 92 A E H > S+ 0 0 21 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.919 110.0 50.6 -65.2 -45.3 19.3 7.9 75.5 93 93 A K H X S+ 0 0 76 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.844 108.9 51.1 -60.8 -39.1 16.8 6.8 78.2 94 94 A I H X S+ 0 0 7 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.902 111.8 47.2 -64.9 -45.2 16.6 10.3 79.6 95 95 A R H X S+ 0 0 10 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.898 111.8 51.6 -62.5 -41.4 15.9 11.7 76.1 96 96 A V H X S+ 0 0 4 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.928 111.3 46.7 -61.4 -48.0 13.3 9.0 75.5 97 97 A D H X S+ 0 0 19 -4,-2.4 4,-1.6 2,-0.2 5,-0.2 0.923 112.9 47.9 -61.2 -49.5 11.4 9.8 78.7 98 98 A I H X S+ 0 0 4 -4,-2.3 4,-3.0 1,-0.2 3,-0.2 0.948 116.3 44.5 -57.5 -49.5 11.4 13.6 78.2 99 99 A L H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.4 0.872 105.5 60.2 -64.9 -39.2 10.2 13.2 74.6 100 100 A E H X S+ 0 0 4 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.895 118.1 31.6 -55.6 -40.8 7.6 10.6 75.4 101 101 A N H X S+ 0 0 11 -4,-1.6 4,-2.0 -3,-0.2 -2,-0.2 0.840 117.5 55.8 -85.9 -37.4 5.9 13.1 77.7 102 102 A Q H X S+ 0 0 14 -4,-3.0 4,-2.5 -5,-0.2 5,-0.2 0.937 107.3 48.7 -60.1 -50.1 6.9 16.2 75.8 103 103 A T H X S+ 0 0 3 -4,-3.0 4,-3.1 1,-0.2 -1,-0.2 0.918 110.1 51.6 -58.0 -43.8 5.3 15.0 72.5 104 104 A M H X S+ 0 0 42 -4,-0.9 4,-3.0 -5,-0.4 -1,-0.2 0.896 109.6 51.4 -60.5 -41.7 2.1 14.1 74.3 105 105 A D H X S+ 0 0 59 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.958 114.1 41.8 -59.3 -52.5 1.9 17.6 75.9 106 106 A N H X S+ 0 0 9 -4,-2.5 4,-1.3 1,-0.2 -2,-0.2 0.854 114.0 53.7 -64.4 -36.0 2.4 19.3 72.5 107 107 A H H X S+ 0 0 20 -4,-3.1 4,-2.1 -5,-0.2 3,-0.4 0.939 108.0 49.7 -63.1 -48.1 -0.0 16.8 70.9 108 108 A M H X S+ 0 0 71 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.861 105.7 57.4 -56.1 -42.3 -2.7 17.6 73.5 109 109 A Q H X S+ 0 0 67 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.842 107.9 46.4 -59.6 -37.5 -2.2 21.4 73.0 110 110 A L H X S+ 0 0 0 -4,-1.3 4,-2.1 -3,-0.4 3,-0.2 0.923 114.5 47.4 -71.1 -46.0 -3.1 21.0 69.3 111 111 A G H X S+ 0 0 10 -4,-2.1 4,-1.9 1,-0.2 5,-0.2 0.844 104.2 62.8 -63.4 -35.4 -6.0 18.8 70.0 112 112 A M H < S+ 0 0 124 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.902 112.4 33.9 -57.5 -46.6 -7.3 21.2 72.7 113 113 A I H < S+ 0 0 20 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 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177 D F X> + 0 0 22 -3,-1.6 4,-1.2 1,-0.1 3,-1.1 -0.730 58.6 175.8-124.5 82.8 -16.0 -15.3 60.9 832 178 D P H 3> S+ 0 0 78 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.817 79.9 58.6 -54.0 -37.9 -14.2 -16.8 57.9 833 179 D N H 3> S+ 0 0 32 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.813 104.1 52.5 -66.2 -26.1 -12.8 -19.8 59.8 834 180 D L H <> S+ 0 0 0 -3,-1.1 4,-1.6 2,-0.2 -1,-0.2 0.823 108.8 49.1 -76.2 -33.8 -16.4 -20.8 60.8 835 181 D K H X S+ 0 0 92 -4,-1.2 4,-2.1 -7,-0.3 -2,-0.2 0.918 111.4 49.9 -69.5 -40.6 -17.5 -20.8 57.2 836 182 D D H X S+ 0 0 92 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.802 106.8 55.6 -65.1 -33.9 -14.4 -22.9 56.3 837 183 D F H X S+ 0 0 0 -4,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.921 108.2 48.4 -63.5 -45.7 -15.3 -25.3 59.1 838 184 D I H X S+ 0 0 5 -4,-1.6 4,-2.8 2,-0.2 5,-0.3 0.897 112.3 48.0 -62.0 -41.3 -18.8 -25.7 57.6 839 185 D S H X S+ 0 0 79 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.914 113.5 48.2 -64.6 -44.4 -17.3 -26.3 54.1 840 186 D R H < S+ 0 0 85 -4,-2.4 4,-0.4 2,-0.2 -2,-0.2 0.884 114.6 45.3 -63.5 -41.7 -14.9 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106.9 55.9 -67.2 -41.3 -26.0 -38.2 53.0 851 197 D M H 3< S+ 0 0 46 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.745 108.9 48.9 -64.7 -22.9 -26.9 -34.5 52.4 852 198 D K T 3< S+ 0 0 168 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.418 100.6 90.4 -94.6 -0.7 -27.7 -35.4 48.8 853 199 D S S < S- 0 0 35 -3,-1.2 -3,-0.1 -4,-0.2 3,-0.0 -0.233 87.4-111.2 -91.6 177.9 -29.9 -38.5 49.7 854 200 D S S S+ 0 0 124 1,-0.2 -1,-0.1 -2,-0.1 -4,-0.1 0.617 112.4 65.8 -79.0 -18.9 -33.6 -39.0 50.5 855 201 D R S S+ 0 0 115 -5,-0.1 -1,-0.2 2,-0.0 -4,-0.1 0.857 73.7 108.2 -71.8 -35.9 -32.8 -39.6 54.1 856 202 D F + 0 0 41 -6,-0.7 -5,-0.1 1,-0.1 -6,-0.0 -0.152 43.0 179.2 -49.2 124.6 -31.5 -36.0 54.8 857 203 D L + 0 0 35 1,-0.1 -1,-0.1 -189,-0.1 -189,-0.0 -0.580 14.5 159.8-133.5 73.5 -34.0 -34.1 56.9 858 204 D P + 0 0 32 0, 0.0 -193,-0.1 0, 0.0 -1,-0.1 0.573 53.8 86.1 -70.8 -13.2 -32.7 -30.6 57.6 859 205 D R + 0 0 117 1,-0.1 2,-0.2 -195,-0.1 11,-0.1 -0.982 52.7 47.2-158.7 159.8 -36.1 -29.2 58.4 860 206 D P - 0 0 18 0, 0.0 -196,-2.8 0, 0.0 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