==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 21-OCT-11 3UAR . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHYLOCOCCUS CAPSULATUS; . AUTHOR Y.PATSKOVSKY,R.TORO,R.BHOSLE,W.D.ZENCHECK,B.HILLERICH,R.D.SE . 203 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10096.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 41.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.4 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 2 0 0 0 0 0 3 2 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 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 . 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 A V 0 0 89 0, 0.0 2,-0.2 0, 0.0 25,-0.1 0.000 360.0 360.0 360.0-166.1 7.4 17.9 -17.9 2 1 A M E -a 26 0A 13 23,-0.7 25,-2.7 56,-0.0 2,-0.5 -0.564 360.0-147.9 -81.3 147.6 4.6 19.4 -15.9 3 2 A K E -aB 27 57A 44 54,-2.8 54,-3.0 23,-0.2 2,-0.6 -0.964 4.4-157.8-121.7 124.3 5.2 22.3 -13.5 4 3 A L E -aB 28 56A 0 23,-2.9 25,-3.7 -2,-0.5 2,-0.6 -0.885 5.3-153.8-103.2 121.4 3.3 22.9 -10.3 5 4 A Y E +aB 29 55A 13 50,-3.0 50,-1.3 -2,-0.6 2,-0.3 -0.828 34.6 156.6 -90.1 119.1 3.3 26.4 -8.8 6 5 A Y E -a 30 0A 28 23,-2.0 25,-2.4 -2,-0.6 5,-0.0 -0.880 42.1-138.5-138.4 167.0 2.6 26.0 -5.0 7 6 A F > - 0 0 82 -2,-0.3 3,-3.0 23,-0.2 5,-0.2 -0.997 47.6 -97.0-126.4 128.7 3.0 27.5 -1.6 8 7 A P T 3 S+ 0 0 43 0, 0.0 3,-0.1 0, 0.0 189,-0.1 -0.128 108.7 4.7 -43.5 125.7 4.0 25.2 1.2 9 8 A G T 3 S+ 0 0 22 1,-0.2 157,-0.1 2,-0.0 156,-0.0 0.297 103.5 125.8 81.8 -9.7 0.9 24.1 3.1 10 9 A A S X S- 0 0 16 -3,-3.0 3,-2.8 1,-0.1 4,-0.3 -0.160 85.3 -89.5 -73.8 171.9 -1.4 25.9 0.7 11 10 A C T > S+ 0 0 11 1,-0.3 3,-1.4 42,-0.2 152,-0.1 0.710 121.6 78.5 -54.2 -19.9 -4.4 24.3 -1.2 12 11 A S T 3> S+ 0 0 0 1,-0.3 4,-1.4 -5,-0.2 -1,-0.3 0.618 76.1 75.1 -65.7 -12.1 -1.7 23.6 -3.8 13 12 A L H <> S+ 0 0 11 -3,-2.8 4,-2.7 -6,-0.2 -1,-0.3 0.837 85.2 64.5 -66.5 -33.4 -0.7 20.7 -1.6 14 13 A A H <> S+ 0 0 0 -3,-1.4 4,-2.4 -4,-0.3 -2,-0.2 0.977 106.8 37.7 -56.2 -60.8 -3.8 18.8 -2.7 15 14 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.857 112.9 60.9 -61.2 -30.0 -2.7 18.4 -6.3 16 15 A H H X S+ 0 0 0 -4,-1.4 4,-1.4 2,-0.2 -2,-0.2 0.940 107.3 44.3 -57.5 -49.0 0.8 17.9 -5.1 17 16 A I H X S+ 0 0 2 -4,-2.7 4,-3.2 1,-0.2 3,-0.3 0.938 111.9 53.4 -57.3 -50.0 -0.4 14.8 -3.2 18 17 A V H X S+ 0 0 2 -4,-2.4 4,-3.2 1,-0.2 5,-0.3 0.889 102.0 57.4 -57.6 -43.2 -2.4 13.7 -6.2 19 18 A L H X>S+ 0 0 0 -4,-2.8 5,-2.3 1,-0.2 4,-0.6 0.924 113.3 41.5 -53.9 -43.1 0.6 13.9 -8.6 20 19 A R H ><5S+ 0 0 84 -4,-1.4 3,-0.8 -3,-0.3 -2,-0.2 0.942 112.0 53.8 -70.8 -47.1 2.4 11.5 -6.2 21 20 A E H 3<5S+ 0 0 45 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.894 115.6 40.3 -52.1 -42.4 -0.7 9.3 -5.7 22 21 A A H 3<5S- 0 0 10 -4,-3.2 -1,-0.3 -5,-0.2 -2,-0.2 0.570 110.6-125.7 -85.5 -9.0 -1.1 8.9 -9.5 23 22 A G T <<5 + 0 0 54 -3,-0.8 -3,-0.2 -4,-0.6 -4,-0.1 0.750 52.7 159.2 73.4 25.2 2.7 8.5 -9.8 24 23 A L < - 0 0 30 -5,-2.3 2,-0.4 -6,-0.3 -1,-0.2 -0.308 42.1-111.4 -76.6 160.9 3.0 11.4 -12.4 25 24 A D + 0 0 125 -2,-0.1 -23,-0.7 2,-0.0 2,-0.3 -0.790 49.4 146.0 -93.8 139.3 6.2 13.3 -13.2 26 25 A F E -a 2 0A 43 -2,-0.4 2,-0.4 -25,-0.1 -23,-0.2 -0.988 40.8-129.6-165.9 154.9 6.4 17.0 -12.2 27 26 A E E -a 3 0A 95 -25,-2.7 -23,-2.9 -2,-0.3 2,-0.4 -0.915 26.2-133.6-106.9 140.5 8.6 19.8 -11.1 28 27 A L E -a 4 0A 52 -2,-0.4 2,-0.5 -25,-0.2 -23,-0.2 -0.769 16.0-164.6 -89.2 133.4 7.6 22.0 -8.1 29 28 A E E -a 5 0A 20 -25,-3.7 -23,-2.0 -2,-0.4 2,-0.2 -0.945 14.8-139.7-120.9 111.9 7.9 25.7 -8.5 30 29 A N E -a 6 0A 69 -2,-0.5 9,-2.3 -25,-0.2 2,-0.4 -0.467 18.0-159.3 -66.9 130.9 7.8 27.7 -5.3 31 30 A V E -D 38 0B 0 -25,-2.4 2,-0.8 7,-0.2 7,-0.2 -0.944 15.3-138.0-116.2 136.3 5.8 30.9 -5.4 32 31 A D E >> -D 37 0B 65 5,-2.9 4,-1.5 -2,-0.4 5,-0.7 -0.812 11.9-165.1 -89.1 108.9 6.0 33.9 -3.1 33 32 A L T 45S+ 0 0 62 -2,-0.8 -1,-0.2 1,-0.2 5,-0.0 0.661 86.2 59.3 -72.0 -14.5 2.4 35.0 -2.5 34 33 A G T 45S+ 0 0 65 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.957 123.9 14.8 -73.6 -55.0 3.8 38.2 -1.1 35 34 A T T 45S- 0 0 79 2,-0.2 -2,-0.2 9,-0.0 9,-0.2 0.217 94.5-127.2-109.5 12.2 5.6 39.4 -4.2 36 35 A K T <5 + 0 0 61 -4,-1.5 8,-2.5 1,-0.2 9,-0.6 0.818 66.1 134.6 43.3 36.5 4.1 37.1 -6.8 37 36 A K E < -DE 32 43B 87 -5,-0.7 -5,-2.9 6,-0.2 6,-0.2 -0.908 51.9-128.5-110.7 145.6 7.6 36.1 -7.8 38 37 A T E > -D 31 0B 9 4,-2.0 3,-1.8 -2,-0.4 -7,-0.2 -0.383 30.3-101.3 -84.5 167.5 8.7 32.5 -8.3 39 38 A G T 3 S+ 0 0 57 -9,-2.3 -8,-0.1 1,-0.3 -1,-0.1 0.914 128.6 54.9 -52.2 -45.5 11.7 30.8 -6.7 40 39 A S T 3 S- 0 0 88 -10,-0.2 -1,-0.3 1,-0.1 -9,-0.1 0.669 123.7-112.8 -61.8 -15.7 13.4 31.3 -10.1 41 40 A G < + 0 0 51 -3,-1.8 -2,-0.2 1,-0.2 -1,-0.1 0.591 69.5 141.9 92.2 12.7 12.5 35.0 -9.6 42 41 A A - 0 0 51 1,-0.1 -4,-2.0 2,-0.0 2,-0.9 -0.253 63.3 -92.1 -78.3 172.4 10.1 35.1 -12.5 43 42 A D B >> -E 37 0B 50 -6,-0.2 3,-2.2 1,-0.2 4,-0.7 -0.764 32.2-163.3 -92.7 105.6 6.8 37.1 -12.4 44 43 A F H >> S+ 0 0 0 -8,-2.5 4,-2.9 -2,-0.9 3,-0.7 0.756 84.9 66.6 -61.2 -27.7 4.1 34.7 -11.2 45 44 A L H 34 S+ 0 0 67 -9,-0.6 -1,-0.3 1,-0.3 6,-0.1 0.668 94.4 60.6 -69.8 -14.8 1.3 36.9 -12.5 46 45 A Q H <4 S+ 0 0 155 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.833 110.9 40.6 -74.1 -34.3 2.5 36.1 -15.9 47 46 A V H << S+ 0 0 30 -3,-0.7 -2,-0.2 -4,-0.7 -3,-0.1 0.957 135.3 15.0 -76.8 -58.4 1.8 32.5 -15.1 48 47 A N >< - 0 0 2 -4,-2.9 3,-2.7 1,-0.1 -1,-0.3 -0.856 63.5-168.6-122.2 97.4 -1.5 33.0 -13.3 49 48 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.866 90.7 62.9 -42.9 -46.9 -3.1 36.5 -13.8 50 49 A K T 3 S- 0 0 109 1,-0.1 -5,-0.1 2,-0.1 -2,-0.0 0.693 107.1-136.9 -58.4 -16.0 -5.6 35.7 -11.0 51 50 A G < + 0 0 8 -3,-2.7 2,-0.3 1,-0.2 -6,-0.1 0.820 58.4 108.2 65.1 37.6 -2.4 35.6 -8.9 52 51 A Y - 0 0 89 -8,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.940 58.4 -81.8-133.7 163.6 -3.0 32.6 -6.7 53 52 A V S S+ 0 0 11 -2,-0.3 -42,-0.2 12,-0.1 -47,-0.1 -0.794 85.4 57.8-102.3 156.0 -1.8 29.0 -6.3 54 53 A P + 0 0 3 0, 0.0 12,-0.6 0, 0.0 2,-0.4 0.463 61.0 163.8 -83.7 155.9 -2.1 26.2 -7.3 55 54 A A E -BC 5 65A 0 -50,-1.3 -50,-3.0 10,-0.1 2,-0.5 -0.996 20.9-154.1-132.6 135.5 -1.2 26.7 -11.0 56 55 A L E -BC 4 64A 0 8,-3.4 8,-3.3 -2,-0.4 2,-0.6 -0.926 2.9-159.0-113.5 127.8 -0.4 23.8 -13.2 57 56 A Q E -BC 3 63A 53 -54,-3.0 -54,-2.8 -2,-0.5 6,-0.2 -0.930 9.0-159.9-112.0 120.5 1.7 24.2 -16.3 58 57 A L > - 0 0 16 4,-2.5 3,-0.9 -2,-0.6 -56,-0.0 -0.270 34.7-101.7 -83.2 169.7 1.6 21.5 -19.0 59 58 A D T 3 S+ 0 0 113 1,-0.3 -1,-0.1 2,-0.2 -57,-0.0 0.855 122.5 64.8 -62.5 -35.1 4.0 20.8 -21.7 60 59 A D T 3 S- 0 0 120 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.796 119.5-120.9 -59.4 -18.7 2.0 22.6 -24.2 61 60 A G < + 0 0 39 -3,-0.9 -2,-0.2 1,-0.3 -1,-0.2 0.498 68.9 141.4 89.5 4.4 3.1 25.2 -21.8 62 61 A Q - 0 0 124 -5,-0.1 -4,-2.5 1,-0.0 2,-0.4 -0.398 44.8-132.8 -74.0 158.4 -0.5 25.9 -21.2 63 62 A V E -C 57 0A 52 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.957 14.0-162.9-122.7 134.5 -1.6 26.7 -17.6 64 63 A L E -C 56 0A 50 -8,-3.3 -8,-3.4 -2,-0.4 2,-0.3 -0.884 11.6-178.6-115.5 144.7 -4.5 25.4 -15.6 65 64 A T E +C 55 0A 25 -2,-0.4 -10,-0.1 -10,-0.2 4,-0.1 -0.829 40.6 75.8-135.7 170.3 -5.8 27.0 -12.4 66 65 A E >> - 0 0 73 -12,-0.6 4,-2.6 -2,-0.3 3,-2.0 0.816 69.1-125.3 83.3 98.3 -8.6 26.2 -9.9 67 66 A D H 3> S+ 0 0 7 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.804 106.8 49.4 -41.9 -49.3 -7.6 23.4 -7.5 68 67 A Q H 3> S+ 0 0 45 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.728 113.0 47.0 -73.1 -22.7 -10.6 21.2 -8.1 69 68 A V H <> S+ 0 0 59 -3,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.900 110.8 51.2 -80.6 -44.6 -10.2 21.4 -11.8 70 69 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.893 108.6 53.0 -54.9 -41.3 -6.5 20.7 -11.7 71 70 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.899 109.9 48.1 -64.6 -39.0 -7.2 17.7 -9.5 72 71 A Q H X S+ 0 0 46 -4,-1.0 4,-2.3 2,-0.2 -2,-0.2 0.959 110.7 50.7 -63.6 -50.0 -9.7 16.4 -12.1 73 72 A Y H X S+ 0 0 71 -4,-2.9 4,-0.9 1,-0.2 -2,-0.2 0.888 111.4 48.6 -55.9 -42.7 -7.2 17.0 -14.9 74 73 A L H >X S+ 0 0 0 -4,-2.6 3,-1.2 1,-0.2 4,-0.7 0.956 109.6 50.7 -63.3 -50.1 -4.5 15.1 -13.0 75 74 A A H >< S+ 0 0 3 -4,-2.4 3,-1.0 1,-0.3 6,-0.3 0.873 106.3 56.8 -56.5 -36.6 -6.8 12.1 -12.2 76 75 A D H 3< S+ 0 0 71 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.731 93.6 67.0 -70.7 -21.6 -7.8 11.9 -15.9 77 76 A L H << S+ 0 0 65 -3,-1.2 -1,-0.3 -4,-0.9 -2,-0.2 0.802 116.5 26.8 -64.4 -27.8 -4.2 11.5 -16.9 78 77 A K X< + 0 0 66 -3,-1.0 3,-3.2 -4,-0.7 5,-0.4 -0.466 62.5 160.0-135.5 68.7 -4.3 8.1 -15.1 79 78 A P G > S+ 0 0 92 0, 0.0 3,-2.1 0, 0.0 5,-0.2 0.839 75.8 74.9 -57.7 -29.7 -7.8 6.8 -15.1 80 79 A E G 3 S+ 0 0 151 1,-0.3 -4,-0.1 -3,-0.1 -2,-0.1 0.769 88.8 58.6 -44.9 -32.1 -5.9 3.6 -14.5 81 80 A S G < S- 0 0 48 -3,-3.2 -1,-0.3 -6,-0.3 -5,-0.1 0.518 95.9-139.6 -89.5 -6.5 -5.4 4.8 -10.9 82 81 A G < + 0 0 30 -3,-2.1 -2,-0.1 -4,-0.3 -7,-0.1 0.718 52.1 143.3 58.8 25.9 -9.1 5.2 -9.9 83 82 A L S S+ 0 0 12 -5,-0.4 72,-2.0 -8,-0.2 73,-0.2 0.252 75.7 29.8 -74.6 17.6 -8.6 8.5 -8.0 84 83 A M S S- 0 0 12 -5,-0.2 -1,-0.1 70,-0.2 -2,-0.1 -0.890 97.6 -92.9-176.6 132.4 -12.0 9.3 -9.5 85 84 A P - 0 0 0 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.225 58.7 -92.7 -54.5 146.0 -15.1 7.4 -10.7 86 85 A P > - 0 0 73 0, 0.0 3,-1.7 0, 0.0 6,-0.3 -0.215 47.5 -89.3 -62.9 150.7 -15.0 6.6 -14.4 87 86 A S T 3 S+ 0 0 99 1,-0.2 3,-0.1 -3,-0.1 -3,-0.0 -0.242 112.6 28.5 -52.9 142.9 -16.6 8.9 -17.0 88 87 A G T 3 S+ 0 0 88 1,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.225 94.4 114.8 87.4 -14.9 -20.2 8.3 -17.8 89 88 A T < - 0 0 43 -3,-1.7 3,-0.5 1,-0.1 4,-0.4 -0.639 66.5-138.8 -86.2 147.8 -20.9 6.9 -14.3 90 89 A F S >> S+ 0 0 132 -2,-0.3 3,-1.2 1,-0.2 4,-1.1 0.780 100.2 70.8 -75.2 -26.6 -23.2 8.8 -12.0 91 90 A E H 3> S+ 0 0 72 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.837 88.6 66.0 -56.0 -30.8 -20.8 8.1 -9.0 92 91 A R H 3> S+ 0 0 30 -3,-0.5 4,-2.3 -6,-0.3 -1,-0.3 0.864 95.2 55.0 -61.2 -36.1 -18.5 10.6 -10.8 93 92 A Y H <> S+ 0 0 148 -3,-1.2 4,-3.0 -4,-0.4 -1,-0.2 0.878 102.3 57.4 -64.8 -37.7 -21.0 13.4 -10.2 94 93 A R H X S+ 0 0 113 -4,-1.1 4,-2.0 2,-0.2 -1,-0.2 0.881 107.8 47.6 -56.4 -41.7 -21.0 12.6 -6.5 95 94 A L H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.937 111.5 48.6 -67.5 -46.5 -17.2 13.2 -6.5 96 95 A L H X S+ 0 0 47 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.898 108.6 56.0 -57.3 -41.1 -17.6 16.5 -8.4 97 96 A E H X S+ 0 0 102 -4,-3.0 4,-3.1 1,-0.2 -1,-0.2 0.929 108.4 47.4 -55.8 -47.9 -20.2 17.4 -5.9 98 97 A W H X S+ 0 0 32 -4,-2.0 4,-3.0 2,-0.2 -2,-0.2 0.904 112.1 48.9 -60.7 -43.7 -17.7 16.8 -3.1 99 98 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.895 114.5 45.4 -64.9 -41.4 -15.0 18.8 -4.9 100 99 A A H X S+ 0 0 43 -4,-3.0 4,-2.4 2,-0.2 5,-0.4 0.962 114.3 48.6 -63.0 -52.1 -17.4 21.7 -5.5 101 100 A F H X>S+ 0 0 41 -4,-3.1 4,-2.0 -5,-0.2 5,-0.5 0.926 112.4 48.0 -55.6 -49.1 -18.7 21.5 -1.9 102 101 A I H X>S+ 0 0 0 -4,-3.0 5,-2.8 -5,-0.2 4,-1.6 0.964 112.4 51.3 -55.2 -52.8 -15.2 21.5 -0.5 103 102 A S H <>S+ 0 0 14 -4,-2.4 5,-1.4 -5,-0.2 -2,-0.2 0.853 124.0 22.0 -51.5 -48.8 -14.2 24.4 -2.8 104 103 A T H <5S+ 0 0 81 -4,-2.4 5,-0.2 3,-0.2 -3,-0.2 0.903 128.4 40.4 -93.5 -45.4 -17.0 26.8 -1.9 105 104 A E H <5S+ 0 0 57 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.2 0.572 132.0 14.2 -85.5 -11.3 -18.3 25.7 1.5 106 105 A I T X444 S+ 0 0 32 0, 0.0 3,-2.1 0, 0.0 6,-0.3 0.871 107.7 57.2 -42.8 -52.0 -11.2 35.7 7.1 113 112 A F G 34 S+ 0 0 35 -4,-0.3 -2,-0.2 1,-0.3 -3,-0.1 0.700 108.1 48.2 -60.0 -20.7 -8.6 33.7 9.1 114 113 A W G << S+ 0 0 115 -3,-1.8 -1,-0.3 -4,-1.0 -3,-0.1 0.450 92.9 91.5 -99.0 0.1 -6.1 34.2 6.3 115 114 A N X - 0 0 74 -3,-2.1 3,-2.0 -4,-0.5 -1,-0.1 -0.840 62.0-156.1-103.4 108.9 -6.7 38.0 6.0 116 115 A P T 3 S+ 0 0 132 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.698 96.5 49.2 -49.8 -17.3 -4.4 40.2 8.1 117 116 A E T 3 S+ 0 0 166 -5,-0.1 -3,-0.0 2,-0.0 -2,-0.0 0.017 80.2 121.2-119.4 28.3 -7.2 42.7 7.9 118 117 A S < - 0 0 17 -3,-2.0 5,-0.0 -6,-0.3 0, 0.0 -0.759 60.5-118.5 -98.2 136.1 -10.4 40.9 8.8 119 118 A P > - 0 0 79 0, 0.0 4,-1.1 0, 0.0 -1,-0.1 -0.075 18.9-125.1 -55.8 168.9 -12.7 41.9 11.7 120 119 A E H > S+ 0 0 128 2,-0.2 4,-2.2 1,-0.1 5,-0.2 0.633 111.4 69.3 -87.9 -21.6 -13.2 39.4 14.4 121 120 A A H > S+ 0 0 68 2,-0.2 4,-1.8 1,-0.2 -1,-0.1 0.959 104.5 40.5 -54.4 -49.8 -16.8 39.8 13.7 122 121 A S H > S+ 0 0 32 1,-0.2 4,-3.2 2,-0.2 -2,-0.2 0.892 111.8 54.4 -70.9 -40.2 -16.2 38.0 10.4 123 122 A K H X S+ 0 0 45 -4,-1.1 4,-1.9 1,-0.2 -1,-0.2 0.823 109.0 51.3 -62.0 -31.7 -13.8 35.4 11.9 124 123 A Q H X S+ 0 0 134 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.901 111.1 46.3 -68.2 -42.5 -16.6 34.6 14.3 125 124 A I H X S+ 0 0 122 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.918 109.6 55.1 -65.2 -43.6 -19.1 34.2 11.5 126 125 A A H X S+ 0 0 8 -4,-3.2 4,-3.8 1,-0.2 5,-0.3 0.954 107.2 49.3 -54.4 -54.2 -16.6 32.1 9.5 127 126 A L H X S+ 0 0 53 -4,-1.9 4,-3.1 1,-0.2 -1,-0.2 0.916 109.1 53.7 -50.6 -46.5 -16.2 29.7 12.4 128 127 A G H X S+ 0 0 34 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.945 115.2 39.1 -56.3 -49.5 -20.0 29.4 12.7 129 128 A L H X S+ 0 0 47 -4,-2.5 4,-2.7 2,-0.2 3,-0.5 0.983 113.4 53.9 -63.2 -58.5 -20.3 28.5 9.1 130 129 A L H X S+ 0 0 4 -4,-3.8 4,-2.5 1,-0.3 -1,-0.2 0.878 109.2 52.9 -41.1 -42.2 -17.3 26.3 9.1 131 130 A S H X S+ 0 0 33 -4,-3.1 4,-1.8 -5,-0.3 -1,-0.3 0.923 106.4 49.0 -65.6 -43.7 -18.9 24.5 12.0 132 131 A R H X S+ 0 0 143 -4,-1.9 4,-1.3 -3,-0.5 -1,-0.2 0.918 112.3 50.7 -62.6 -41.6 -22.2 23.9 10.2 133 132 A R H X S+ 0 0 66 -4,-2.7 4,-2.1 1,-0.2 3,-0.4 0.924 107.7 51.4 -61.8 -47.0 -20.3 22.5 7.3 134 133 A L H X S+ 0 0 1 -4,-2.5 4,-2.9 -5,-0.3 -1,-0.2 0.816 101.9 62.0 -60.8 -31.8 -18.2 20.2 9.4 135 134 A D H X S+ 0 0 74 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.934 106.3 46.4 -57.7 -43.7 -21.4 18.8 11.0 136 135 A Y H X S+ 0 0 112 -4,-1.3 4,-2.9 -3,-0.4 5,-0.3 0.953 112.0 49.0 -63.5 -51.9 -22.4 17.7 7.5 137 136 A V H X S+ 0 0 1 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.897 110.7 51.1 -55.3 -42.5 -19.0 16.1 6.8 138 137 A E H X S+ 0 0 23 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.906 111.1 48.6 -63.4 -39.5 -19.1 14.3 10.1 139 138 A D H X S+ 0 0 83 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.949 112.3 47.5 -64.6 -47.6 -22.6 13.0 9.4 140 139 A R H X S+ 0 0 113 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.899 112.8 49.3 -60.7 -42.6 -21.5 11.8 5.9 141 140 A L H < S+ 0 0 13 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.882 109.3 52.9 -63.2 -37.9 -18.4 10.2 7.4 142 141 A E H < S+ 0 0 126 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.838 115.5 40.9 -66.8 -30.7 -20.6 8.6 10.0 143 142 A A H < S+ 0 0 67 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.749 114.3 60.7 -84.1 -25.0 -22.7 7.2 7.2 144 143 A G S < S- 0 0 42 -4,-2.0 6,-0.1 1,-0.2 5,-0.1 -0.464 84.2 -85.5-116.1 173.0 -19.9 6.3 4.8 145 144 A G - 0 0 26 -2,-0.1 5,-0.2 1,-0.1 -1,-0.2 0.141 68.4 -75.3 -55.9-174.5 -16.7 4.2 4.1 146 145 A P S S+ 0 0 53 0, 0.0 2,-0.2 0, 0.0 5,-0.2 0.715 115.2 49.2 -61.6 -28.9 -13.3 5.5 5.3 147 146 A W B > S-F 150 0C 31 3,-2.7 3,-2.2 1,-0.1 5,-0.1 -0.621 99.4 -97.5-111.9 171.1 -13.0 8.2 2.5 148 147 A L T 3 S+ 0 0 18 1,-0.3 3,-0.1 -2,-0.2 5,-0.1 0.898 129.4 42.4 -54.9 -40.9 -15.4 10.8 1.2 149 148 A M T 3 S- 0 0 31 3,-0.6 2,-0.6 1,-0.2 3,-0.4 0.407 118.3-118.9 -84.5 1.8 -16.5 8.5 -1.5 150 149 A G B < S+F 147 0C 12 -3,-2.2 -3,-2.7 -5,-0.2 -1,-0.2 -0.870 85.8 4.6 100.5-121.7 -16.6 5.5 0.9 151 150 A D S S+ 0 0 144 -2,-0.6 2,-0.7 -6,-0.2 -1,-0.2 0.795 117.4 80.5 -70.7 -31.2 -14.2 2.7 0.1 152 151 A R S S- 0 0 62 -3,-0.4 -3,-0.6 -5,-0.1 2,-0.3 -0.712 73.2-144.5 -84.8 117.0 -12.6 4.5 -2.8 153 152 A Y + 0 0 22 -2,-0.7 2,-0.3 -4,-0.1 -2,-0.1 -0.589 34.0 171.3 -69.4 136.7 -9.9 7.1 -1.9 154 153 A S >> - 0 0 0 -2,-0.3 3,-1.1 -70,-0.0 4,-0.7 -0.826 50.2 -85.0-142.3 178.4 -10.2 9.9 -4.4 155 154 A V H >> S+ 0 0 0 -72,-2.0 4,-1.8 -2,-0.3 3,-0.5 0.798 118.6 68.0 -59.5 -31.4 -9.0 13.4 -5.2 156 155 A A H 3> S+ 0 0 0 1,-0.2 4,-3.1 -73,-0.2 5,-0.3 0.879 96.5 55.9 -56.0 -36.6 -11.7 14.9 -2.9 157 156 A D H <> S+ 0 0 0 -3,-1.1 4,-1.9 1,-0.2 5,-0.2 0.825 105.6 48.9 -67.4 -34.5 -9.8 13.3 0.0 158 157 A A H < S+ 0 0 0 -4,-2.6 3,-1.6 1,-0.3 -2,-0.2 0.921 111.0 49.0 -61.9 -48.0 -7.7 22.2 3.6 164 163 A L H >< S+ 0 0 2 -4,-2.4 3,-1.9 1,-0.3 4,-0.4 0.710 92.8 80.8 -65.7 -17.8 -8.6 21.0 7.1 165 164 A G T 3X S+ 0 0 23 -4,-1.3 4,-0.7 -3,-0.4 3,-0.5 0.861 79.2 70.7 -50.0 -34.9 -4.9 20.7 7.7 166 165 A W H <> S+ 0 0 28 -3,-1.6 4,-2.7 -4,-0.5 -1,-0.3 0.618 81.0 75.0 -62.9 -16.3 -5.1 24.5 8.4 167 166 A C H <4>S+ 0 0 0 -3,-1.9 5,-2.5 2,-0.2 4,-0.3 0.967 88.7 51.2 -67.1 -57.4 -6.9 24.1 11.7 168 167 A E H >45S+ 0 0 145 -3,-0.5 3,-0.8 -4,-0.4 -1,-0.2 0.907 117.3 46.6 -45.7 -39.7 -4.2 23.0 14.0 169 168 A Y H 3<5S+ 0 0 119 -4,-0.7 -2,-0.2 1,-0.3 -1,-0.2 0.899 113.4 42.5 -74.4 -44.2 -2.3 25.9 12.7 170 169 A L T 3<5S- 0 0 36 -4,-2.7 -1,-0.3 2,-0.1 -2,-0.2 0.194 117.9-118.8 -79.3 17.3 -5.1 28.6 12.9 171 170 A K T < 5 + 0 0 163 -3,-0.8 2,-0.5 -4,-0.3 -3,-0.2 0.878 56.7 162.5 40.6 49.9 -5.6 26.8 16.3 172 171 A I < - 0 0 25 -5,-2.5 2,-0.5 -6,-0.1 -1,-0.2 -0.864 37.2-127.6 -95.2 127.3 -9.2 25.8 15.3 173 172 A D + 0 0 81 -2,-0.5 3,-0.2 1,-0.1 -5,-0.0 -0.633 29.3 175.8 -81.8 121.0 -10.4 23.0 17.6 174 173 A L > + 0 0 16 -2,-0.5 3,-3.9 1,-0.1 7,-0.3 0.403 49.7 110.2 -99.0 -0.0 -11.8 19.9 15.8 175 174 A S T 3 S+ 0 0 84 1,-0.3 -1,-0.1 5,-0.1 6,-0.1 0.847 70.7 66.1 -41.5 -44.6 -12.4 17.9 19.0 176 175 A K T 3 S+ 0 0 121 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.699 102.9 48.5 -52.3 -23.5 -16.1 18.4 18.3 177 176 A W <> + 0 0 9 -3,-3.9 4,-2.0 1,-0.2 -1,-0.2 -0.715 62.5 167.9-125.8 81.7 -15.8 16.2 15.2 178 177 A P H > S+ 0 0 81 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.908 77.3 55.1 -63.4 -47.0 -13.8 13.0 16.0 179 178 A R H > S+ 0 0 117 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.951 108.9 49.6 -50.8 -52.1 -14.6 11.2 12.8 180 179 A I H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.923 110.6 51.0 -50.5 -46.8 -13.1 14.2 10.9 181 180 A L H X S+ 0 0 67 -4,-2.0 4,-1.8 -7,-0.3 -1,-0.2 0.906 111.6 46.2 -58.4 -44.7 -10.1 14.0 13.2 182 181 A A H X S+ 0 0 42 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.945 110.8 54.5 -61.3 -48.3 -9.7 10.3 12.4 183 182 A Y H X S+ 0 0 0 -4,-3.4 4,-2.3 1,-0.2 -2,-0.2 0.890 106.4 51.2 -51.2 -46.9 -10.2 11.0 8.7 184 183 A L H X S+ 0 0 14 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.917 110.6 47.1 -61.0 -43.7 -7.4 13.6 8.8 185 184 A E H X S+ 0 0 139 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.849 109.3 56.6 -66.0 -33.7 -4.9 11.2 10.4 186 185 A R H < S+ 0 0 88 -4,-2.3 4,-0.3 2,-0.2 -2,-0.2 0.921 110.4 43.6 -61.8 -47.7 -6.0 8.6 7.9 187 186 A N H >< S+ 0 0 0 -4,-2.3 3,-1.5 1,-0.2 6,-0.3 0.918 112.6 51.0 -62.6 -46.2 -5.0 10.9 5.0 188 187 A Q H 3< S+ 0 0 73 -4,-2.5 6,-0.2 1,-0.3 -1,-0.2 0.796 100.3 64.2 -69.6 -24.5 -1.8 12.0 6.5 189 188 A A T 3< S+ 0 0 73 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.580 76.8 109.2 -75.3 -9.6 -0.7 8.5 7.2 190 189 A R S X> S- 0 0 58 -3,-1.5 4,-2.7 -4,-0.3 3,-1.0 -0.539 74.9-131.1 -72.5 130.6 -0.6 7.7 3.4 191 190 A P H 3> S+ 0 0 111 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.747 107.8 51.4 -55.1 -28.6 3.0 7.4 2.1 192 191 A A H 3> S+ 0 0 17 2,-0.2 4,-2.1 3,-0.2 5,-0.1 0.815 109.4 48.8 -78.2 -34.2 2.2 9.8 -0.8 193 192 A V H <> S+ 0 0 5 -3,-1.0 4,-2.9 -6,-0.3 5,-0.2 0.943 112.4 49.8 -67.8 -49.5 0.8 12.4 1.6 194 193 A Q H X S+ 0 0 61 -4,-2.7 4,-3.5 1,-0.2 5,-0.3 0.959 110.2 50.4 -43.5 -61.0 3.9 12.0 3.8 195 194 A A H X S+ 0 0 32 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.879 112.7 45.2 -52.9 -46.0 6.2 12.3 0.7 196 195 A A H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.943 114.8 48.2 -64.3 -47.6 4.5 15.6 -0.4 197 196 A M H X>S+ 0 0 26 -4,-2.9 5,-2.4 2,-0.2 4,-0.8 0.931 113.9 46.0 -59.3 -49.8 4.5 17.1 3.1 198 197 A K H ><5S+ 0 0 124 -4,-3.5 3,-1.4 -5,-0.2 5,-0.2 0.960 113.3 50.9 -55.4 -48.5 8.1 16.2 3.6 199 198 A A H 3<5S+ 0 0 49 -4,-2.7 -2,-0.2 -5,-0.3 -1,-0.2 0.821 111.8 46.8 -61.5 -31.9 8.8 17.6 0.2 200 199 A E H 3<5S- 0 0 12 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.536 118.6-113.7 -86.2 -7.2 7.0 20.8 1.0 201 200 A G T <<5S+ 0 0 58 -3,-1.4 -3,-0.2 -4,-0.8 -2,-0.1 0.521 77.8 129.5 90.1 7.4 8.8 21.0 4.4 202 201 A L < 0 0 68 -5,-2.4 -4,-0.2 -6,-0.2 -5,-0.1 0.439 360.0 360.0 -76.7 4.1 5.7 20.4 6.5 203 202 A I 0 0 115 -6,-0.5 -1,-0.1 -5,-0.2 -2,-0.1 -0.857 360.0 360.0-123.7 360.0 7.4 17.7 8.6