==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 01-SEP-12 4GWB . COMPND 2 MOLECULE: PEPTIDE METHIONINE SULFOXIDE REDUCTASE MSRA 3; . SOURCE 2 ORGANISM_SCIENTIFIC: SINORHIZOBIUM MELILOTI; . AUTHOR V.N.MALASHKEVICH,R.BHOSLE,R.TORO,B.HILLERICH,A.GIZZI,S.GARFO . 164 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8248.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 106 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 18.3 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 1.2 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 . 11 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 1 1 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 T 0 0 124 0, 0.0 2,-0.3 0, 0.0 55,-0.2 0.000 360.0 360.0 360.0 155.3 21.1 30.7 21.4 2 3 A K E -A 55 0A 93 53,-2.4 53,-2.7 2,-0.0 2,-0.4 -0.904 360.0-132.9-135.8 160.6 19.3 31.7 18.2 3 4 A R E -A 54 0A 70 -2,-0.3 2,-0.4 51,-0.2 93,-0.3 -0.935 15.6-176.7-120.6 134.0 18.9 34.6 16.0 4 5 A A E -A 53 0A 0 49,-2.4 49,-3.1 -2,-0.4 2,-0.4 -0.973 7.4-163.0-125.1 144.1 15.7 36.2 14.5 5 6 A V E +AB 52 94A 0 89,-0.6 89,-2.7 -2,-0.4 2,-0.3 -0.992 18.4 166.1-133.9 123.8 15.6 39.1 12.1 6 7 A L E -AB 51 93A 0 45,-2.2 45,-2.7 -2,-0.4 2,-0.3 -0.918 22.9-160.3-137.9 156.7 12.5 41.2 11.5 7 8 A A E + B 0 92A 0 85,-2.5 85,-2.8 -2,-0.3 43,-0.2 -0.992 27.1 143.5-140.1 134.6 11.2 44.4 10.0 8 9 A G E - B 0 91A 0 1,-0.5 2,-0.3 41,-0.4 83,-0.2 0.096 66.5 -58.9-161.8 33.8 7.9 46.1 10.8 9 10 A G S S+ 0 0 0 81,-0.6 -1,-0.5 40,-0.5 81,-0.1 -0.788 102.7 12.5 120.7-161.3 8.2 49.9 10.8 10 11 A C >> - 0 0 7 -2,-0.3 4,-1.4 71,-0.2 3,-0.7 -0.262 67.6-139.5 -54.9 126.5 10.3 52.4 12.7 11 12 A F H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.713 93.4 69.1 -70.7 -16.8 12.9 50.3 14.5 12 13 A W H 3> S+ 0 0 38 1,-0.2 4,-2.2 2,-0.2 130,-0.3 0.936 104.4 42.2 -61.1 -46.8 12.8 52.3 17.7 13 14 A G H <> S+ 0 0 0 -3,-0.7 4,-1.6 2,-0.2 5,-0.3 0.855 111.2 56.2 -70.8 -35.4 9.3 51.0 18.5 14 15 A X H X S+ 0 0 1 -4,-1.4 4,-2.6 2,-0.2 5,-0.3 0.947 111.6 42.6 -57.2 -50.8 10.2 47.5 17.4 15 16 A Q H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.917 108.0 60.4 -66.4 -39.5 13.1 47.3 19.8 16 17 A D H < S+ 0 0 35 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.866 117.4 29.7 -55.2 -41.1 11.1 48.9 22.6 17 18 A L H >< S+ 0 0 30 -4,-1.6 3,-1.3 -3,-0.2 4,-0.3 0.888 119.2 50.5 -89.1 -43.1 8.5 46.1 22.6 18 19 A I H >< S+ 0 0 3 -4,-2.6 3,-1.7 1,-0.3 -3,-0.2 0.872 101.1 63.2 -68.6 -34.1 10.5 43.1 21.5 19 20 A R T 3< S+ 0 0 72 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.1 0.718 97.8 60.6 -59.3 -21.4 13.3 43.6 24.0 20 21 A K T < S+ 0 0 118 -3,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.567 75.0 109.5 -86.1 -10.3 10.6 43.0 26.7 21 22 A L S X S- 0 0 28 -3,-1.7 3,-2.1 -4,-0.3 2,-0.1 -0.492 79.8-113.7 -70.2 125.7 9.7 39.5 25.7 22 23 A P T 3 S+ 0 0 84 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.416 103.1 32.6 -62.2 133.9 11.0 37.1 28.3 23 24 A G T 3 S+ 0 0 1 1,-0.4 33,-2.6 -2,-0.1 2,-0.6 0.151 84.4 121.5 101.1 -16.0 13.8 34.9 26.7 24 25 A V E < -C 55 0A 22 -3,-2.1 -1,-0.4 31,-0.2 31,-0.3 -0.725 37.4-178.6 -78.4 123.8 15.1 37.7 24.4 25 26 A I E + 0 0 97 29,-2.7 2,-0.3 -2,-0.6 30,-0.2 0.879 60.5 2.0 -91.2 -46.3 18.8 38.2 25.3 26 27 A E E -C 54 0A 102 28,-1.8 28,-2.9 2,-0.0 2,-0.3 -0.993 55.7-169.2-144.8 148.2 19.9 41.0 23.0 27 28 A T E +C 53 0A 4 -2,-0.3 2,-0.3 26,-0.2 26,-0.2 -0.989 6.5 178.0-132.7 145.9 18.3 43.2 20.4 28 29 A R E -C 52 0A 55 24,-2.0 24,-3.0 -2,-0.3 2,-0.2 -0.991 19.1-137.8-145.1 144.8 20.0 45.5 17.9 29 30 A V E +C 51 0A 0 -2,-0.3 105,-2.7 22,-0.2 2,-0.3 -0.670 38.1 127.0-102.4 158.2 18.5 47.7 15.2 30 31 A G E -CD 50 133A 0 20,-2.2 20,-3.0 103,-0.3 2,-0.4 -0.935 54.1 -69.4-179.5-165.5 19.9 48.2 11.7 31 32 A Y E +CD 49 132A 0 101,-2.5 101,-2.8 -2,-0.3 2,-0.3 -0.967 53.6 148.9-122.4 128.6 19.3 48.1 8.0 32 33 A T E +CD 48 131A 0 16,-2.3 16,-3.1 -2,-0.4 99,-0.1 -0.982 39.6 51.1-156.1 162.0 18.7 44.9 6.1 33 34 A G S S+ 0 0 4 97,-0.6 2,-0.1 -2,-0.3 98,-0.1 0.501 93.2 82.2 88.0 5.3 17.0 43.2 3.1 34 35 A G S S- 0 0 12 96,-0.2 -1,-0.3 14,-0.1 96,-0.1 -0.239 81.4 -87.1-126.9-149.6 18.2 45.7 0.5 35 36 A D S S+ 0 0 97 9,-0.2 10,-0.1 -3,-0.1 -2,-0.1 0.907 77.5 78.6-100.6 -50.3 20.9 46.8 -1.8 36 37 A V > - 0 0 40 8,-0.2 3,-0.5 1,-0.1 -2,-0.1 -0.477 61.5-134.8 -88.6 135.4 23.7 49.1 -0.5 37 38 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.310 88.2 27.6 -71.1 162.0 26.7 48.1 1.7 38 39 A N T 3 S- 0 0 124 1,-0.2 5,-0.0 6,-0.0 -2,-0.0 0.845 88.5-165.8 55.9 40.7 27.6 50.3 4.7 39 40 A A < - 0 0 8 -3,-0.5 2,-0.3 -8,-0.1 5,-0.3 -0.220 10.2-176.4 -64.1 144.9 24.0 51.4 5.1 40 41 A T B > -F 43 0B 57 3,-1.9 3,-0.5 94,-0.1 94,-0.1 -0.805 42.2 -90.7-133.7 173.9 23.2 54.4 7.4 41 42 A Y T 3 S+ 0 0 65 -2,-0.3 3,-0.3 1,-0.2 -2,-0.0 0.894 126.2 30.4 -54.8 -47.3 20.1 56.2 8.6 42 43 A R T 3 S+ 0 0 229 1,-0.2 -1,-0.2 2,-0.0 2,-0.2 0.479 126.9 44.4 -94.8 -1.8 20.0 58.7 5.7 43 44 A N B < +F 40 0B 108 -3,-0.5 -3,-1.9 1,-0.1 -1,-0.2 -0.640 66.1 116.8-144.1 80.0 21.6 56.4 3.1 44 45 A H > - 0 0 16 -3,-0.3 3,-2.5 -5,-0.3 -9,-0.2 0.228 48.4-159.0-132.2 17.6 20.3 52.8 3.1 45 46 A G T 3 S- 0 0 41 1,-0.3 -1,-0.2 -10,-0.1 43,-0.1 -0.099 72.8 -8.3 49.5-126.6 18.7 52.4 -0.3 46 47 A T T 3 S+ 0 0 66 2,-0.1 -1,-0.3 41,-0.0 -14,-0.1 0.337 102.0 122.3 -88.7 5.2 16.2 49.6 -0.5 47 48 A H < - 0 0 5 -3,-2.5 2,-0.3 1,-0.1 -14,-0.2 -0.358 57.9-130.4 -63.0 148.4 17.0 48.2 3.0 48 49 A A E - C 0 32A 0 -16,-3.1 -16,-2.3 41,-0.1 2,-0.4 -0.737 24.0-109.0 -87.2 147.3 14.3 48.0 5.6 49 50 A E E + C 0 31A 2 39,-3.0 -40,-0.5 -2,-0.3 -41,-0.4 -0.683 60.6 164.8 -64.3 127.3 14.7 49.3 9.1 50 51 A G E - C 0 30A 1 -20,-3.0 -20,-2.2 -2,-0.4 2,-0.4 -0.817 34.7-126.2-143.7-178.2 15.0 46.1 11.1 51 52 A I E -AC 6 29A 0 -45,-2.7 -45,-2.2 -2,-0.3 2,-0.5 -0.996 7.9-148.6-139.6 137.0 15.9 44.3 14.3 52 53 A E E -AC 5 28A 18 -24,-3.0 -24,-2.0 -2,-0.4 2,-0.5 -0.938 19.3-165.4-105.4 131.8 18.2 41.4 15.1 53 54 A I E -AC 4 27A 0 -49,-3.1 -49,-2.4 -2,-0.5 2,-0.6 -0.973 10.1-162.7-124.3 120.8 17.0 39.4 18.1 54 55 A I E +AC 3 26A 41 -28,-2.9 -29,-2.7 -2,-0.5 -28,-1.8 -0.931 25.8 175.3-103.3 125.9 19.2 36.9 19.9 55 56 A F E -AC 2 24A 5 -53,-2.7 -53,-2.4 -2,-0.6 -31,-0.2 -0.869 38.2-116.2-132.4 161.9 17.0 34.7 22.1 56 57 A D >> - 0 0 52 -33,-2.6 4,-2.1 -2,-0.3 3,-1.8 -0.877 21.8-157.9 -96.8 107.0 17.3 31.6 24.3 57 58 A P T 34 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.670 90.8 63.0 -65.8 -13.8 15.2 28.9 22.6 58 59 A E T 34 S+ 0 0 185 1,-0.1 3,-0.1 -35,-0.1 -2,-0.0 0.776 114.6 32.4 -74.7 -26.8 14.8 27.1 26.0 59 60 A R T <4 S+ 0 0 165 -3,-1.8 2,-0.3 1,-0.3 -1,-0.1 0.725 131.0 16.5-100.2 -31.0 12.9 30.1 27.3 60 61 A I < - 0 0 17 -4,-2.1 -1,-0.3 -37,-0.2 2,-0.2 -0.995 69.7-134.1-148.2 141.1 11.1 31.4 24.1 61 62 A S > - 0 0 49 -2,-0.3 4,-2.0 -3,-0.1 5,-0.1 -0.618 23.2-120.3 -95.0 157.0 10.3 30.0 20.7 62 63 A Y H > S+ 0 0 15 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.911 116.3 56.7 -55.1 -43.1 10.7 31.5 17.3 63 64 A R H > S+ 0 0 55 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.912 104.8 50.1 -56.5 -44.5 7.0 31.1 16.9 64 65 A R H > S+ 0 0 77 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.880 108.8 52.9 -64.7 -38.2 6.3 33.1 20.0 65 66 A I H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.940 109.8 48.3 -59.3 -46.0 8.6 35.9 18.7 66 67 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.871 107.4 56.2 -63.5 -37.4 6.6 36.0 15.4 67 68 A E H X S+ 0 0 16 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.930 109.1 45.4 -61.4 -42.2 3.4 36.1 17.3 68 69 A L H >X S+ 0 0 27 -4,-2.1 4,-1.5 2,-0.2 3,-0.7 0.940 110.3 56.0 -64.0 -43.5 4.5 39.2 19.2 69 70 A F H >X S+ 0 0 0 -4,-2.6 4,-1.0 1,-0.2 3,-0.7 0.933 109.5 44.6 -50.1 -52.0 5.7 40.6 15.8 70 71 A F H 3< S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.689 112.4 54.9 -71.4 -16.3 2.3 40.2 14.3 71 72 A Q H << S+ 0 0 39 -4,-1.1 84,-2.6 -3,-0.7 -1,-0.2 0.745 110.6 42.3 -80.0 -27.4 0.7 41.7 17.5 72 73 A I H << S+ 0 0 0 -4,-1.5 81,-1.1 -3,-0.7 2,-0.3 0.509 113.8 40.6-107.2 -10.1 2.7 44.9 17.5 73 74 A H S < S- 0 0 0 -4,-1.0 -64,-0.1 -5,-0.2 -1,-0.1 -0.979 82.6-111.1-136.4 150.3 2.7 46.1 13.9 74 75 A D > - 0 0 27 -2,-0.3 3,-0.7 -66,-0.2 6,-0.1 -0.744 28.3-171.0 -79.9 111.5 0.1 46.1 11.1 75 76 A P T 3 S+ 0 0 0 0, 0.0 47,-2.9 0, 0.0 48,-0.7 0.234 73.7 71.1 -87.6 12.1 1.4 43.5 8.6 76 77 A T T 3 S+ 0 0 24 45,-0.2 2,-0.6 46,-0.2 44,-0.1 0.467 74.1 87.9-107.8 -4.1 -1.2 44.4 6.0 77 78 A T S X S- 0 0 43 -3,-0.7 3,-1.0 3,-0.2 14,-0.3 -0.858 73.6-135.1-104.1 114.0 0.1 47.9 4.9 78 79 A K T 3 S- 0 0 97 -2,-0.6 8,-0.1 1,-0.2 3,-0.1 -0.489 81.0 -10.9 -71.5 128.3 2.6 47.7 2.0 79 80 A D T 3 S+ 0 0 50 -2,-0.3 7,-3.1 8,-0.1 2,-0.3 0.852 120.6 85.6 55.6 40.8 5.7 50.0 2.5 80 81 A R E < -G 85 0C 117 -3,-1.0 2,-0.3 9,-0.3 5,-0.2 -0.936 49.0-171.6-164.9 140.9 4.1 51.8 5.5 81 82 A Q E > -G 84 0C 5 3,-2.8 3,-2.3 -2,-0.3 -71,-0.2 -0.899 67.9 -59.7-136.6 112.5 3.8 51.5 9.2 82 83 A G T 3 S- 0 0 34 -2,-0.3 -1,-0.1 1,-0.3 70,-0.0 -0.348 123.6 -7.5 55.9-125.3 1.4 54.0 10.8 83 84 A N T 3 S+ 0 0 123 -3,-0.1 2,-0.7 -2,-0.1 -1,-0.3 0.579 117.3 93.7 -74.7 -14.6 2.7 57.5 10.1 84 85 A D E < -G 81 0C 29 -3,-2.3 -3,-2.8 5,-0.1 2,-0.4 -0.759 58.5-170.9 -92.3 113.9 6.0 56.2 8.6 85 86 A I E +G 80 0C 101 -2,-0.7 -5,-0.3 -5,-0.2 2,-0.2 -0.871 34.9 58.9-111.7 132.3 5.7 55.8 4.8 86 87 A G S > S- 0 0 25 -7,-3.1 3,-2.1 -2,-0.4 4,-0.1 -0.594 89.7 -74.2 138.0 163.2 8.3 54.1 2.5 87 88 A T G > S+ 0 0 63 1,-0.3 3,-1.3 -2,-0.2 -8,-0.1 0.745 120.0 71.1 -58.9 -24.1 10.1 50.9 1.8 88 89 A S G 3 S+ 0 0 22 1,-0.2 -39,-3.0 -40,-0.2 -1,-0.3 0.714 100.9 46.4 -60.7 -22.2 12.2 51.6 4.9 89 90 A Y G < S+ 0 0 41 -3,-2.1 -9,-0.3 -41,-0.2 -1,-0.2 0.193 85.4 131.0-111.3 14.2 9.2 50.8 7.0 90 91 A R < - 0 0 15 -3,-1.3 -81,-0.6 -11,-0.2 2,-0.5 -0.204 60.4-108.4 -73.4 159.9 8.0 47.6 5.3 91 92 A S E +B 8 0A 5 -14,-0.3 33,-2.4 -83,-0.2 2,-0.3 -0.740 50.3 152.6 -88.9 128.2 7.0 44.3 7.0 92 93 A A E -Be 7 124A 0 -85,-2.8 -85,-2.5 -2,-0.5 2,-0.5 -0.993 36.1-149.9-155.9 148.7 9.5 41.4 6.5 93 94 A I E -Be 6 125A 0 31,-2.7 33,-2.5 -2,-0.3 2,-0.8 -0.992 13.9-159.8-117.6 124.9 10.7 38.2 8.2 94 95 A Y E -Be 5 126A 0 -89,-2.7 -89,-0.6 -2,-0.5 2,-0.2 -0.890 16.0-149.6-107.7 98.9 14.3 37.3 7.4 95 96 A Y E - e 0 127A 43 31,-1.9 33,-2.5 -2,-0.8 -91,-0.1 -0.468 13.4-160.3 -77.0 141.2 14.7 33.6 8.1 96 97 A V S S+ 0 0 49 -93,-0.3 2,-0.3 31,-0.2 -1,-0.1 0.668 74.0 0.6 -92.6 -17.5 18.1 32.3 9.2 97 98 A D S > S- 0 0 62 1,-0.0 4,-2.0 30,-0.0 -1,-0.1 -0.931 84.3 -86.8-159.0 175.2 17.4 28.6 8.3 98 99 A D H > S+ 0 0 88 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.838 120.7 57.7 -62.0 -36.5 14.8 26.4 6.8 99 100 A E H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.933 107.8 47.4 -61.7 -44.8 13.0 25.8 10.1 100 101 A Q H > S+ 0 0 6 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.901 109.8 53.8 -63.8 -39.1 12.4 29.5 10.5 101 102 A K H X S+ 0 0 66 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.945 110.6 46.4 -56.6 -47.9 11.2 29.7 6.9 102 103 A R H X S+ 0 0 119 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.922 113.8 47.4 -62.3 -43.7 8.6 27.0 7.6 103 104 A I H X S+ 0 0 35 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.903 111.2 52.0 -68.8 -37.8 7.4 28.5 10.8 104 105 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.940 112.3 45.3 -60.2 -46.5 7.2 32.0 9.2 105 106 A Q H X S+ 0 0 102 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.922 114.6 47.8 -64.2 -43.7 5.0 30.6 6.4 106 107 A E H X S+ 0 0 115 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.875 112.3 50.3 -62.8 -39.4 2.8 28.6 8.8 107 108 A T H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.916 109.3 49.3 -70.5 -43.7 2.4 31.6 11.1 108 109 A I H X S+ 0 0 23 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.924 110.9 51.8 -59.0 -43.2 1.4 33.9 8.2 109 110 A A H X S+ 0 0 54 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.901 111.0 47.6 -59.6 -41.0 -1.1 31.2 7.1 110 111 A D H X S+ 0 0 67 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.907 109.7 53.4 -65.1 -41.5 -2.5 31.1 10.7 111 112 A V H X>S+ 0 0 1 -4,-2.7 4,-0.7 1,-0.2 5,-0.5 0.955 113.7 41.7 -56.6 -51.1 -2.7 34.9 10.8 112 113 A E H ><5S+ 0 0 98 -4,-2.6 3,-1.0 1,-0.2 -2,-0.2 0.903 110.2 56.5 -66.4 -39.5 -4.7 35.0 7.6 113 114 A A H 3<5S+ 0 0 88 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.793 101.2 60.0 -63.5 -28.1 -6.9 32.0 8.5 114 115 A S H 3<5S- 0 0 41 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.778 89.3-148.8 -69.4 -29.2 -8.0 33.8 11.7 115 116 A G T <<5 + 0 0 62 -3,-1.0 -3,-0.1 -4,-0.7 -2,-0.1 0.576 63.7 117.5 65.1 12.3 -9.5 36.8 9.9 116 117 A L < + 0 0 83 -5,-0.5 -4,-0.1 43,-0.1 -1,-0.1 0.697 54.7 76.1 -82.7 -20.5 -8.5 39.0 12.9 117 118 A W S S- 0 0 19 -6,-0.4 2,-1.7 2,-0.1 4,-0.1 -0.547 94.0-104.4 -93.9 160.3 -6.1 41.3 10.9 118 119 A P S S- 0 0 73 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.352 82.9 -36.2 -89.5 58.7 -7.2 44.1 8.6 119 120 A G S S- 0 0 47 -2,-1.7 -2,-0.1 -7,-0.1 -42,-0.1 -0.629 97.8 -21.4 126.7-176.9 -6.6 42.5 5.2 120 121 A K - 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