==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JAN-09 3G0M . COMPND 2 MOLECULE: CYSTEINE DESULFURATION PROTEIN SUFE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM LT2; . AUTHOR B.NOCEK,N.MALTSEVA,J.STAM,W.ANDERSON,A.JOACHIMIAK,CENTER FOR . 138 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7860.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 89 64.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 8.7 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 . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 3 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 42.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 1 1 0 1 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 M 0 0 66 0, 0.0 3,-0.4 0, 0.0 89,-0.0 0.000 360.0 360.0 360.0 -30.2 23.5 31.2 34.6 2 2 A A + 0 0 106 1,-0.2 4,-0.1 4,-0.0 0, 0.0 0.850 360.0 54.0 -53.3 -40.3 25.3 34.2 33.2 3 3 A A S S+ 0 0 69 30,-0.1 -1,-0.2 2,-0.1 31,-0.1 0.751 102.0 76.1 -67.1 -29.0 28.4 32.6 34.7 4 4 A L S S- 0 0 15 -3,-0.4 6,-0.0 1,-0.1 26,-0.0 -0.528 93.0 -92.8 -92.2 156.0 27.7 29.3 32.8 5 5 A P - 0 0 30 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.287 42.4-112.4 -64.0 145.4 28.2 28.4 29.1 6 6 A D > - 0 0 90 1,-0.1 4,-2.5 -4,-0.1 3,-0.3 -0.246 40.2 -96.2 -71.2 168.6 25.2 28.9 26.8 7 7 A K H > S+ 0 0 60 80,-0.4 4,-2.2 1,-0.2 5,-0.2 0.820 124.0 54.1 -64.3 -31.1 23.7 25.7 25.4 8 8 A E H > S+ 0 0 136 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.912 113.1 43.5 -66.7 -40.9 25.7 25.8 22.1 9 9 A K H > S+ 0 0 122 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.865 111.2 55.1 -68.5 -39.6 29.0 26.1 24.0 10 10 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.940 110.5 45.0 -60.6 -48.5 28.0 23.4 26.5 11 11 A L H X S+ 0 0 17 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.898 112.8 50.9 -61.5 -48.2 27.3 20.9 23.7 12 12 A R H X S+ 0 0 146 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.926 110.1 50.3 -53.2 -47.1 30.6 21.8 21.9 13 13 A N H >< S+ 0 0 67 -4,-2.6 3,-0.7 1,-0.2 4,-0.5 0.911 108.6 51.3 -65.9 -42.6 32.5 21.3 25.1 14 14 A F H >< S+ 0 0 0 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.894 107.1 54.2 -61.5 -38.6 30.9 17.9 25.8 15 15 A T H 3< S+ 0 0 80 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.766 105.8 53.2 -67.9 -24.4 31.8 16.8 22.3 16 16 A R T << S+ 0 0 183 -4,-1.2 -1,-0.3 -3,-0.7 2,-0.2 0.460 82.2 114.6 -85.0 -7.2 35.5 17.8 22.9 17 17 A C < - 0 0 25 -3,-1.3 3,-0.1 -4,-0.5 -3,-0.0 -0.531 61.5-146.8 -66.3 136.2 35.6 15.6 26.1 18 18 A A - 0 0 77 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.657 68.2 -17.8 -77.9 -20.4 38.1 12.7 25.6 19 19 A N S > S- 0 0 73 1,-0.1 4,-2.1 0, 0.0 3,-0.3 -0.979 75.6 -81.2-170.0 174.2 36.2 10.2 27.8 20 20 A W H > S+ 0 0 55 -2,-0.3 4,-3.1 1,-0.2 5,-0.3 0.865 120.3 63.2 -61.7 -36.3 33.5 9.6 30.5 21 21 A E H > S+ 0 0 132 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.919 108.9 41.6 -53.3 -44.3 36.0 10.5 33.2 22 22 A E H > S+ 0 0 91 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.908 114.7 49.3 -70.8 -44.7 36.3 14.0 31.8 23 23 A K H X S+ 0 0 25 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.894 109.3 53.3 -61.2 -41.4 32.5 14.4 31.1 24 24 A Y H X S+ 0 0 101 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.919 109.8 47.5 -61.7 -43.1 31.7 13.2 34.6 25 25 A L H X S+ 0 0 103 -4,-1.6 4,-2.7 -5,-0.3 -1,-0.2 0.870 110.3 52.1 -65.8 -38.1 34.0 15.8 36.1 26 26 A Y H X S+ 0 0 43 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.944 108.8 50.8 -60.3 -47.6 32.6 18.5 33.9 27 27 A I H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.957 112.0 47.1 -57.7 -48.4 29.1 17.5 35.1 28 28 A I H X S+ 0 0 18 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.935 113.1 48.6 -57.2 -47.7 30.2 17.7 38.8 29 29 A E H X S+ 0 0 109 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.897 109.3 53.2 -62.1 -42.5 31.9 21.1 38.2 30 30 A L H >< S+ 0 0 5 -4,-2.8 3,-1.1 1,-0.2 4,-0.3 0.915 107.2 51.7 -59.7 -42.4 28.8 22.5 36.4 31 31 A G H >< S+ 0 0 2 -4,-2.3 3,-1.2 1,-0.3 -1,-0.2 0.861 103.7 58.1 -62.8 -35.6 26.6 21.5 39.4 32 32 A Q H 3< S+ 0 0 126 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.657 99.7 60.1 -68.6 -18.1 28.9 23.3 41.8 33 33 A R T << S+ 0 0 141 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 0.506 77.8 111.5 -94.0 0.6 28.4 26.6 39.8 34 34 A L S < S- 0 0 13 -3,-1.2 3,-0.1 -4,-0.3 36,-0.1 -0.418 77.9-100.3 -66.2 145.8 24.6 26.8 40.3 35 35 A A - 0 0 70 1,-0.1 36,-0.4 -2,-0.1 2,-0.2 -0.319 44.4 -95.6 -61.8 144.9 23.3 29.6 42.5 36 36 A E - 0 0 180 1,-0.1 2,-0.2 -3,-0.1 -1,-0.1 -0.498 41.6-119.3 -61.1 132.9 22.4 28.7 46.0 37 37 A L - 0 0 6 -2,-0.2 -1,-0.1 34,-0.1 5,-0.1 -0.548 29.4-106.3 -72.7 136.4 18.7 28.0 46.3 38 38 A N >> - 0 0 65 -2,-0.2 3,-1.7 1,-0.2 4,-0.6 -0.465 27.7-128.4 -56.1 131.3 16.8 30.3 48.7 39 39 A P G >4 S+ 0 0 102 0, 0.0 3,-1.0 0, 0.0 -1,-0.2 0.820 108.1 62.6 -57.8 -26.8 16.1 28.1 51.8 40 40 A Q G 34 S+ 0 0 135 1,-0.3 -2,-0.0 3,-0.0 -3,-0.0 0.766 97.0 57.9 -66.4 -27.1 12.4 29.1 51.5 41 41 A D G <4 S+ 0 0 8 -3,-1.7 2,-2.2 1,-0.2 -1,-0.3 0.571 79.9 89.6 -82.8 -10.9 12.2 27.5 48.1 42 42 A R << + 0 0 99 -3,-1.0 -1,-0.2 -4,-0.6 14,-0.0 -0.565 68.8 127.4 -79.2 73.1 13.3 24.2 49.6 43 43 A N S > S- 0 0 46 -2,-2.2 3,-1.8 1,-0.0 4,-0.3 -0.870 78.3-104.0-128.0 160.6 9.6 23.5 50.2 44 44 A P G > S+ 0 0 115 0, 0.0 3,-0.8 0, 0.0 -3,-0.0 0.757 117.9 64.2 -56.7 -28.4 7.4 20.5 49.2 45 45 A Q G 3 S+ 0 0 76 1,-0.2 -3,-0.1 11,-0.0 -4,-0.1 0.791 108.8 39.8 -65.8 -25.5 5.8 22.5 46.4 46 46 A N G < S+ 0 0 20 -3,-1.8 11,-2.4 -5,-0.2 -1,-0.2 0.346 87.9 119.5-104.2 4.2 9.3 22.6 44.7 47 47 A T B < -A 56 0A 48 -3,-0.8 2,-0.4 -4,-0.3 9,-0.2 -0.535 53.2-146.9 -78.1 137.5 10.3 19.0 45.5 48 48 A I - 0 0 10 7,-2.5 7,-0.4 -2,-0.2 3,-0.3 -0.914 11.8-142.9-111.7 133.4 10.9 16.9 42.4 49 49 A H + 0 0 153 -2,-0.4 80,-0.1 1,-0.2 5,-0.0 -0.658 68.5 37.2-101.8 148.8 10.1 13.2 42.5 50 50 A G S S+ 0 0 50 -2,-0.3 75,-0.2 3,-0.1 -1,-0.2 0.463 76.1 106.5 100.0 7.2 11.9 10.2 41.0 51 51 A C S S- 0 0 1 2,-0.4 71,-0.2 -3,-0.3 3,-0.1 0.393 77.9-129.7 -98.5 4.6 15.6 11.1 41.4 52 52 A Q S S+ 0 0 132 1,-0.2 2,-0.3 69,-0.1 -3,-0.1 0.768 88.2 67.7 46.5 29.2 16.5 8.7 44.2 53 53 A S S S- 0 0 29 22,-0.0 2,-0.5 2,-0.0 -2,-0.4 -0.953 103.2 -80.3-158.5 166.9 17.9 11.8 45.8 54 54 A Q + 0 0 109 -2,-0.3 20,-1.6 -3,-0.1 21,-0.4 -0.684 55.8 171.1 -78.9 127.2 16.6 15.1 47.3 55 55 A V E - B 0 73A 1 -2,-0.5 -7,-2.5 -7,-0.4 2,-0.4 -0.996 14.7-176.3-142.1 131.6 15.9 17.5 44.4 56 56 A W E +AB 47 72A 28 16,-2.5 16,-1.9 -2,-0.4 2,-0.4 -0.994 3.7 176.4-127.4 136.7 14.2 20.8 44.4 57 57 A I E - B 0 71A 0 -11,-2.4 2,-0.5 -2,-0.4 14,-0.2 -0.991 7.9-166.9-137.6 129.9 13.5 22.9 41.3 58 58 A V E - B 0 70A 4 12,-3.0 12,-2.0 -2,-0.4 2,-0.4 -0.961 4.1-164.1-117.3 135.9 11.6 26.2 41.3 59 59 A M E + B 0 69A 27 -2,-0.5 2,-0.4 10,-0.2 10,-0.2 -0.967 10.3 175.2-119.7 134.6 10.3 27.8 38.1 60 60 A R E - B 0 68A 105 8,-2.0 8,-3.0 -2,-0.4 2,-0.6 -0.995 25.9-138.0-139.3 138.9 9.2 31.3 37.9 61 61 A R E - B 0 67A 143 -2,-0.4 6,-0.2 6,-0.2 32,-0.1 -0.903 27.7-141.6 -93.3 116.7 8.1 33.4 34.9 62 62 A N > - 0 0 32 4,-2.7 3,-2.7 -2,-0.6 4,-0.0 -0.205 29.9 -97.6 -75.6 167.8 9.6 36.9 35.1 63 63 A A T 3 S+ 0 0 112 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.702 124.9 60.2 -63.3 -15.2 7.8 40.1 34.1 64 64 A N T 3 S- 0 0 143 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.423 119.7-109.1 -84.2 -3.3 9.6 39.9 30.7 65 65 A G S < S+ 0 0 29 -3,-2.7 29,-0.5 1,-0.3 2,-0.3 0.517 76.3 131.2 89.1 4.9 8.0 36.5 30.0 66 66 A I B -C 93 0B 29 27,-0.2 -4,-2.7 28,-0.1 2,-0.4 -0.755 57.7-121.5 -96.5 142.3 11.2 34.5 30.5 67 67 A I E -B 61 0A 6 25,-3.0 2,-0.5 -2,-0.3 24,-0.4 -0.670 22.5-163.3 -84.3 129.9 11.5 31.4 32.6 68 68 A E E -B 60 0A 96 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.4 -0.952 6.8-162.4-111.5 128.6 14.0 31.5 35.5 69 69 A L E +B 59 0A 23 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.940 13.4 170.0-113.7 134.1 15.1 28.1 37.0 70 70 A Q E +B 58 0A 55 -12,-2.0 -12,-3.0 -2,-0.4 2,-0.3 -0.961 14.6 138.8-131.3 159.8 16.7 27.6 40.4 71 71 A G E -B 57 0A 2 -36,-0.4 2,-0.3 -2,-0.3 -14,-0.2 -0.989 27.1-150.7-176.5-177.4 17.3 24.3 42.2 72 72 A D E -B 56 0A 23 -16,-1.9 -16,-2.5 -2,-0.3 2,-0.3 -0.969 4.8-164.1-164.0 158.8 19.5 22.1 44.3 73 73 A S E -B 55 0A 7 -2,-0.3 -18,-0.2 -18,-0.2 6,-0.1 -0.965 27.8-132.8-150.3 151.4 20.1 18.4 45.0 74 74 A D S S+ 0 0 101 -20,-1.6 2,-0.5 -2,-0.3 -19,-0.1 0.409 92.9 75.8 -81.4 -0.1 21.9 16.4 47.7 75 75 A A S > S- 0 0 14 -21,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.961 73.6-148.1-112.3 125.2 23.7 14.3 45.0 76 76 A A H > S+ 0 0 57 -2,-0.5 4,-1.9 1,-0.2 5,-0.1 0.868 98.2 49.0 -59.4 -44.1 26.5 16.0 43.1 77 77 A I H > S+ 0 0 20 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.920 112.1 50.1 -64.8 -38.2 26.0 14.2 39.8 78 78 A V H > S+ 0 0 1 1,-0.2 4,-3.1 2,-0.2 -2,-0.2 0.941 108.8 51.8 -63.9 -44.3 22.2 15.1 40.0 79 79 A K H X S+ 0 0 44 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.890 110.6 48.2 -62.4 -37.3 23.0 18.7 40.6 80 80 A G H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.928 111.7 49.2 -67.5 -43.7 25.3 18.8 37.5 81 81 A L H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.911 109.5 53.4 -58.1 -40.9 22.7 17.1 35.4 82 82 A M H X S+ 0 0 0 -4,-3.1 4,-2.9 1,-0.2 -2,-0.2 0.921 107.1 51.7 -58.0 -45.0 20.3 19.8 36.7 83 83 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.883 107.3 52.2 -60.5 -41.6 22.8 22.5 35.6 84 84 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.948 111.2 46.4 -56.9 -47.5 22.9 21.0 32.2 85 85 A V H X S+ 0 0 2 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.937 111.3 52.8 -59.8 -46.6 19.0 21.1 31.9 86 86 A F H X S+ 0 0 4 -4,-2.9 4,-0.6 1,-0.2 -1,-0.2 0.883 109.0 49.4 -57.9 -44.4 19.0 24.6 33.2 87 87 A I H >< S+ 0 0 5 -4,-2.2 3,-1.2 2,-0.2 -80,-0.4 0.939 108.0 53.1 -58.2 -51.7 21.5 25.6 30.5 88 88 A L H 3< S+ 0 0 2 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.906 117.4 38.1 -48.3 -42.2 19.4 24.0 27.8 89 89 A Y H >< S+ 0 0 1 -4,-2.3 3,-1.8 -5,-0.1 -1,-0.2 0.419 86.0 133.3 -94.3 4.4 16.3 26.0 29.0 90 90 A H T << S+ 0 0 71 -3,-1.2 -83,-0.1 -4,-0.6 3,-0.1 -0.213 77.9 4.2 -65.3 138.2 18.2 29.3 29.8 91 91 A Q T 3 S+ 0 0 125 -24,-0.4 -1,-0.3 1,-0.2 2,-0.2 0.557 100.0 135.3 63.3 11.9 16.5 32.4 28.5 92 92 A M < - 0 0 13 -3,-1.8 -25,-3.0 -25,-0.3 -1,-0.2 -0.594 52.2-128.4 -88.2 150.5 13.5 30.4 27.1 93 93 A T B > -C 66 0B 44 -27,-0.2 4,-2.3 -2,-0.2 -27,-0.2 -0.410 35.9-100.7 -77.2 171.4 9.8 31.3 27.4 94 94 A A H > S+ 0 0 13 -29,-0.5 4,-2.3 1,-0.2 5,-0.2 0.911 126.8 49.4 -61.1 -43.4 7.3 28.7 28.8 95 95 A Q H > S+ 0 0 141 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.902 106.8 55.1 -63.9 -41.7 6.3 28.0 25.2 96 96 A D H > S+ 0 0 75 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.944 108.9 49.4 -51.5 -50.3 9.9 27.6 24.1 97 97 A I H < S+ 0 0 0 -4,-2.3 3,-0.4 1,-0.2 -2,-0.2 0.918 109.8 49.3 -57.1 -48.0 10.3 25.0 26.9 98 98 A V H < S+ 0 0 50 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.876 118.4 39.7 -61.0 -42.6 7.2 23.0 25.9 99 99 A H H < S+ 0 0 144 -4,-2.5 2,-0.5 -5,-0.2 -1,-0.2 0.631 89.1 106.8 -84.8 -9.5 8.3 22.9 22.3 100 100 A F < - 0 0 34 -4,-1.7 2,-0.9 -3,-0.4 3,-0.1 -0.545 61.1-146.5 -76.2 117.7 12.0 22.4 22.8 101 101 A D - 0 0 69 -2,-0.5 4,-0.4 1,-0.2 -1,-0.1 -0.761 15.5-175.6 -83.9 108.7 13.1 18.8 21.9 102 102 A V > + 0 0 15 -2,-0.9 4,-2.5 1,-0.2 3,-0.4 0.675 62.3 87.0 -78.1 -12.9 16.0 18.1 24.3 103 103 A R H > S+ 0 0 160 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.919 85.5 46.5 -62.6 -51.6 16.7 14.7 22.8 104 104 A P H > S+ 0 0 54 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.833 113.3 53.5 -61.0 -28.6 19.1 15.6 20.0 105 105 A W H > S+ 0 0 45 -4,-0.4 4,-2.1 -3,-0.4 -2,-0.2 0.953 111.4 42.4 -66.3 -53.3 21.0 17.8 22.4 106 106 A F H X>S+ 0 0 19 -4,-2.5 4,-1.7 1,-0.2 5,-0.8 0.864 112.1 57.2 -64.5 -30.7 21.4 15.0 25.0 107 107 A E H <5S+ 0 0 137 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.917 107.7 45.8 -66.0 -41.1 22.3 12.6 22.2 108 108 A K H <5S+ 0 0 141 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.865 110.9 52.8 -67.6 -36.5 25.1 14.7 21.0 109 109 A M H <5S- 0 0 1 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.805 95.1-152.4 -68.2 -26.0 26.4 15.2 24.6 110 110 A A T <5 + 0 0 27 -4,-1.7 -3,-0.1 -5,-0.2 4,-0.1 0.901 48.9 130.5 55.3 50.4 26.4 11.4 24.9 111 111 A L >>< + 0 0 0 -5,-0.8 3,-2.1 2,-0.1 4,-0.6 0.868 53.3 64.1 -93.4 -50.2 25.8 11.4 28.7 112 112 A A G >4 S+ 0 0 40 1,-0.3 3,-1.3 -6,-0.3 8,-0.1 0.824 92.1 65.1 -58.0 -34.3 23.0 9.1 29.4 113 113 A Q G 34 S+ 0 0 154 1,-0.3 -1,-0.3 7,-0.0 -2,-0.1 0.738 107.1 42.8 -63.5 -20.6 24.8 6.0 28.1 114 114 A H G <4 S+ 0 0 75 -3,-2.1 -1,-0.3 -4,-0.1 -2,-0.2 0.504 96.7 97.2 -97.6 -10.0 27.3 6.4 31.0 115 115 A L S << S- 0 0 20 -3,-1.3 -3,-0.0 -4,-0.6 -4,-0.0 -0.493 79.2-111.1 -80.7 150.9 24.8 7.1 33.7 116 116 A T > - 0 0 79 -2,-0.2 4,-3.1 1,-0.1 3,-0.3 -0.434 35.0-106.8 -67.5 154.9 23.4 4.6 36.1 117 117 A P H > S+ 0 0 101 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.893 122.9 56.1 -51.5 -41.5 19.7 3.8 35.5 118 118 A S H > S+ 0 0 29 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.891 111.4 40.4 -52.4 -48.0 19.0 5.7 38.8 119 119 A R H > S+ 0 0 60 -3,-0.3 4,-2.6 2,-0.2 5,-0.2 0.883 114.9 52.4 -75.5 -35.3 20.7 8.9 37.4 120 120 A S H X S+ 0 0 34 -4,-3.1 4,-2.3 2,-0.2 -2,-0.2 0.949 112.0 46.3 -64.7 -42.3 19.2 8.5 33.9 121 121 A Q H X S+ 0 0 105 -4,-2.9 4,-2.1 -5,-0.3 -1,-0.2 0.901 111.9 51.9 -63.8 -39.5 15.7 8.2 35.5 122 122 A G H X S+ 0 0 1 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.874 107.7 50.9 -64.9 -42.6 16.5 11.2 37.7 123 123 A L H X S+ 0 0 1 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.935 111.8 48.0 -59.3 -49.4 17.5 13.3 34.6 124 124 A E H X S+ 0 0 75 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.900 109.0 54.5 -58.7 -37.2 14.3 12.3 32.9 125 125 A A H X S+ 0 0 11 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.874 108.1 49.4 -64.4 -40.9 12.2 13.2 36.1 126 126 A M H X S+ 0 0 2 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.909 112.1 46.8 -65.3 -44.8 13.7 16.7 36.2 127 127 A I H X S+ 0 0 6 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.925 113.0 49.4 -67.2 -42.8 13.0 17.3 32.5 128 128 A R H X S+ 0 0 164 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.905 111.4 50.6 -58.1 -41.5 9.4 16.0 32.9 129 129 A A H X S+ 0 0 23 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.912 111.6 46.0 -67.7 -44.2 8.8 18.2 35.9 130 130 A I H X S+ 0 0 1 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.921 112.5 50.0 -66.8 -44.3 10.1 21.3 34.3 131 131 A R H X S+ 0 0 98 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.903 110.5 50.5 -61.0 -40.1 8.1 20.8 31.1 132 132 A A H X S+ 0 0 60 -4,-2.3 4,-0.7 -5,-0.2 -1,-0.2 0.923 112.3 47.1 -65.3 -44.0 4.9 20.1 33.1 133 133 A K H >< S+ 0 0 68 -4,-2.0 3,-1.1 1,-0.2 4,-0.3 0.933 111.7 50.0 -60.2 -48.1 5.4 23.3 35.0 134 134 A A H >< S+ 0 0 2 -4,-2.8 3,-1.3 1,-0.3 -2,-0.2 0.864 105.1 59.7 -59.0 -39.7 6.1 25.3 31.9 135 135 A A H 3< S+ 0 0 63 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.652 94.6 63.5 -62.9 -22.4 3.0 23.9 30.2 136 136 A T T << S+ 0 0 115 -3,-1.1 -1,-0.2 -4,-0.7 2,-0.2 0.533 81.2 102.9 -83.4 -5.4 0.7 25.4 32.9 137 137 A L < 0 0 41 -3,-1.3 -3,-0.0 -4,-0.3 -4,-0.0 -0.543 360.0 360.0 -82.6 144.4 1.6 29.0 32.1 138 138 A S 0 0 157 -2,-0.2 -1,-0.2 -44,-0.0 -2,-0.1 0.325 360.0 360.0 -29.3 360.0 -0.8 31.3 30.1