==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 04-MAR-97 1YUB . COMPND 2 MOLECULE: RRNA METHYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR L.YU,A.M.PETROS,A.SCHNUCHEL,P.ZHONG,J.M.SEVERIN,K.WALTER, . 245 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15767.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 6.9 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 . 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 . 1 0.4 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 . 26 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 2 0 2 1 1 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 PARALLEL BRIDGES PER LADDER . 2 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 199 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-143.5 -20.6 39.3 0.8 2 2 A N + 0 0 141 1,-0.1 0, 0.0 2,-0.1 0, 0.0 0.836 360.0 163.1 -43.4 -30.3 -22.3 38.9 4.2 3 3 A K - 0 0 159 1,-0.2 -1,-0.1 2,-0.1 3,-0.0 0.000 39.4-121.9 40.6-148.8 -21.9 35.2 3.4 4 4 A N + 0 0 100 -3,-0.1 -1,-0.2 3,-0.0 -2,-0.1 0.001 66.0 116.8 175.1 63.0 -22.3 33.1 6.6 5 5 A I + 0 0 114 1,-0.1 4,-0.1 2,-0.0 -2,-0.1 -0.262 35.1 113.5-135.4 50.1 -19.3 30.9 7.5 6 6 A K + 0 0 169 2,-0.0 2,-0.1 -3,-0.0 -1,-0.1 -0.321 57.5 87.9-115.5 50.4 -18.2 32.2 10.9 7 7 A Y S S- 0 0 125 2,-0.1 2,-0.3 -3,-0.1 -2,-0.0 -0.422 85.5 -94.7-125.9-157.0 -19.0 29.2 13.1 8 8 A S + 0 0 128 -2,-0.1 2,-0.4 156,-0.0 -2,-0.0 -0.578 66.4 130.5-127.6 71.5 -17.4 26.0 14.2 9 9 A Q - 0 0 82 -2,-0.3 2,-0.4 -4,-0.1 -2,-0.1 -0.951 27.0-179.8-124.7 144.3 -18.5 23.2 11.8 10 10 A N + 0 0 113 -2,-0.4 2,-0.3 154,-0.1 152,-0.1 -0.985 4.4 169.2-145.1 132.8 -16.4 20.7 9.9 11 11 A F B -A 163 0A 115 152,-0.9 152,-1.5 -2,-0.4 -2,-0.0 -0.986 35.9-137.4-141.7 152.5 -17.4 17.9 7.5 12 12 A L + 0 0 73 -2,-0.3 -1,-0.1 150,-0.2 147,-0.0 0.837 32.1 172.2 -77.9 -31.2 -15.5 15.6 5.1 13 13 A T + 0 0 68 1,-0.2 3,-0.2 149,-0.1 4,-0.1 0.765 35.7 124.2 24.9 43.3 -18.2 16.1 2.4 14 14 A S >> + 0 0 10 1,-0.1 4,-1.5 2,-0.1 5,-0.7 -0.104 13.9 126.4-117.6 36.4 -15.8 14.2 0.1 15 15 A E T 45S+ 0 0 103 1,-0.2 -1,-0.1 3,-0.2 -2,-0.1 0.682 81.5 46.1 -67.8 -12.3 -18.2 11.4 -1.0 16 16 A K T 45S+ 0 0 128 -3,-0.2 4,-0.5 3,-0.1 -1,-0.2 0.816 112.8 46.4 -96.9 -38.2 -17.2 12.4 -4.6 17 17 A V T >>5S+ 0 0 31 2,-0.2 4,-1.7 3,-0.1 3,-0.8 0.996 122.5 31.4 -69.5 -64.1 -13.4 12.6 -4.2 18 18 A L H 3X5S+ 0 0 40 -4,-1.5 4,-1.8 1,-0.3 5,-0.2 0.925 120.3 53.7 -62.6 -40.3 -12.7 9.4 -2.3 19 19 A N H 3> S+ 0 0 85 -3,-0.8 4,-1.7 -4,-0.5 3,-0.6 0.985 103.6 43.6 -74.7 -62.7 -13.9 8.8 -7.3 21 21 A I H 3X S+ 0 0 8 -4,-1.7 4,-1.1 1,-0.3 3,-0.3 0.904 116.9 49.0 -50.9 -41.9 -10.6 7.0 -7.0 22 22 A I H 3< S+ 0 0 5 -4,-1.8 4,-0.3 1,-0.2 -1,-0.3 0.852 112.7 47.6 -69.4 -29.8 -12.4 3.9 -5.8 23 23 A K H << S+ 0 0 130 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.651 111.3 51.8 -84.1 -13.1 -14.8 4.1 -8.7 24 24 A Q H < S+ 0 0 130 -4,-1.7 -2,-0.2 -3,-0.3 -1,-0.2 0.639 79.7 94.1 -95.4 -15.8 -11.9 4.7 -11.2 25 25 A L < - 0 0 16 -4,-1.1 -1,-0.2 -5,-0.3 -2,-0.1 0.890 67.2-171.1 -42.9 -42.6 -9.9 1.6 -10.0 26 26 A N - 0 0 134 -4,-0.3 2,-0.1 -3,-0.2 -2,-0.1 0.897 6.2-165.2 46.4 96.3 -11.6 -0.3 -12.8 27 27 A L - 0 0 21 1,-0.1 6,-0.0 4,-0.0 -1,-0.0 -0.400 22.0-123.6-101.7-176.8 -10.7 -3.9 -12.2 28 28 A K - 0 0 173 -2,-0.1 -1,-0.1 3,-0.0 -2,-0.0 0.894 42.4-106.7 -92.0 -74.4 -10.9 -7.0 -14.5 29 29 A E S S+ 0 0 112 3,-0.1 23,-0.9 22,-0.0 65,-0.0 0.076 105.5 71.8 169.8 -35.4 -13.0 -9.6 -12.7 30 30 A T S S+ 0 0 71 21,-0.1 64,-1.3 1,-0.1 2,-0.7 0.370 82.8 89.9 -83.2 8.9 -10.7 -12.4 -11.5 31 31 A D E S-b 94 0B 11 62,-0.1 64,-0.4 64,-0.1 22,-0.2 -0.867 78.6-135.5-110.0 105.0 -9.4 -9.9 -8.9 32 32 A T E -b 95 0B 0 62,-2.1 64,-0.9 -2,-0.7 2,-0.4 0.138 15.7-128.2 -43.6 172.8 -11.4 -10.1 -5.6 33 33 A V E +bc 96 54B 0 20,-2.4 22,-0.7 62,-0.2 2,-0.2 -0.710 32.0 175.6-133.1 85.1 -12.4 -6.7 -4.1 34 34 A Y E -bc 97 55B 11 62,-1.3 64,-1.8 -2,-0.4 2,-0.3 -0.626 13.4-165.0 -89.9 149.7 -11.4 -6.4 -0.4 35 35 A E E + c 0 56B 20 20,-0.7 22,-0.6 -2,-0.2 23,-0.3 -0.748 14.0 175.7-135.3 88.4 -11.8 -3.2 1.5 36 36 A I + 0 0 20 -2,-0.3 64,-1.3 20,-0.1 2,-0.4 -0.528 40.7 65.3 -90.4 161.0 -9.9 -3.2 4.8 37 37 A G S S- 0 0 12 62,-0.2 2,-0.1 -2,-0.2 64,-0.1 -0.973 93.3 -33.6 134.3-122.7 -9.7 -0.1 7.2 38 38 A T - 0 0 63 -2,-0.4 2,-0.4 20,-0.1 20,-0.2 -0.202 63.0 -94.8-115.9-150.3 -12.7 1.3 9.1 39 39 A G + 0 0 36 1,-0.1 21,-0.1 -2,-0.1 20,-0.0 -0.802 41.5 161.0-138.3 97.2 -16.4 1.6 8.3 40 40 A K - 0 0 175 -2,-0.4 -1,-0.1 2,-0.0 3,-0.0 0.974 51.2-114.0 -79.1 -67.9 -17.7 4.9 6.7 41 41 A G S S+ 0 0 60 20,-0.0 -2,-0.0 0, 0.0 3,-0.0 0.560 88.1 70.5 134.9 44.2 -21.0 3.9 5.2 42 42 A H S S+ 0 0 104 1,-0.0 2,-0.3 -23,-0.0 -3,-0.0 -0.102 84.1 40.3-179.4 67.1 -20.8 4.2 1.4 43 43 A L + 0 0 47 3,-0.0 2,-2.2 -8,-0.0 -8,-0.1 -0.981 68.3 71.3 170.0-174.4 -18.7 1.6 -0.4 44 44 A T S > S+ 0 0 2 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 -0.465 101.0 57.9 79.4 -74.3 -17.7 -2.1 -0.5 45 45 A T H > S+ 0 0 35 -2,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.903 113.1 42.3 -56.0 -36.5 -21.1 -3.3 -1.9 46 46 A K H >> S+ 0 0 101 1,-0.2 3,-0.9 2,-0.2 4,-0.6 0.913 107.2 59.2 -76.5 -41.4 -20.5 -1.0 -4.8 47 47 A L H >> S+ 0 0 2 1,-0.3 4,-0.9 2,-0.2 3,-0.8 0.829 101.4 58.7 -56.3 -27.3 -16.8 -2.0 -5.1 48 48 A A H 3< S+ 0 0 1 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.875 85.0 75.0 -71.6 -34.8 -18.1 -5.5 -5.6 49 49 A K H << S+ 0 0 138 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.813 97.4 53.7 -47.9 -25.0 -20.1 -4.4 -8.7 50 50 A I H << S+ 0 0 55 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.987 119.0 18.7 -74.4 -68.6 -16.7 -4.4 -10.3 51 51 A S S < S- 0 0 3 -4,-0.9 -21,-0.1 2,-0.1 -19,-0.1 -0.133 79.3-116.5 -90.1-168.3 -15.4 -7.9 -9.5 52 52 A K S S+ 0 0 86 -23,-0.9 24,-1.6 1,-0.1 2,-0.3 -0.003 92.0 72.5-120.4 28.4 -17.4 -11.0 -8.5 53 53 A Q E + d 0 76B 20 -22,-0.2 -20,-2.4 -5,-0.2 2,-0.4 -0.769 55.1 163.9-144.7 97.3 -15.9 -11.5 -5.0 54 54 A V E +cd 33 77B 5 22,-1.1 24,-1.3 -2,-0.3 2,-0.3 -0.888 1.0 161.0-117.5 148.6 -16.8 -9.1 -2.2 55 55 A T E -cd 34 78B 5 -22,-0.7 -20,-0.7 -2,-0.4 2,-0.3 -0.907 30.5-131.5-163.0 131.3 -16.3 -9.5 1.6 56 56 A S E -cd 35 79B 1 22,-1.4 24,-1.4 -2,-0.3 -20,-0.1 -0.652 12.8-172.0 -88.0 142.6 -16.2 -6.9 4.5 57 57 A I S S+ 0 0 8 -22,-0.6 2,-0.3 -2,-0.3 25,-0.1 0.590 72.5 34.1-106.4 -15.7 -13.4 -7.1 7.0 58 58 A E S S+ 0 0 76 -23,-0.3 3,-0.3 -20,-0.2 -1,-0.2 -0.962 106.0 11.7-137.9 156.4 -14.8 -4.5 9.5 59 59 A L S S- 0 0 89 -2,-0.3 3,-0.2 1,-0.2 21,-0.2 0.339 73.6-110.2 58.2 156.6 -18.3 -3.5 10.7 60 60 A D S S+ 0 0 67 1,-0.2 4,-0.2 19,-0.1 -1,-0.2 -0.045 88.7 105.0-110.4 32.3 -21.3 -5.7 9.8 61 61 A S + 0 0 56 -3,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.277 68.3 78.5 -93.9 13.2 -22.9 -3.2 7.3 62 62 A H S S+ 0 0 17 -3,-0.2 2,-2.2 3,-0.1 -18,-0.1 -0.757 86.0 23.7-116.6 165.8 -21.8 -5.4 4.4 63 63 A L S S+ 0 0 43 -2,-0.3 6,-0.2 1,-0.2 5,-0.1 -0.454 125.3 47.7 81.1 -71.3 -23.2 -8.6 2.9 64 64 A F S S+ 0 0 139 -2,-2.2 -1,-0.2 -4,-0.2 4,-0.1 0.601 114.4 50.9 -77.1 -7.4 -26.7 -8.0 4.2 65 65 A N S S+ 0 0 99 2,-0.1 -1,-0.2 3,-0.0 -3,-0.1 0.812 77.0 106.4 -97.0 -37.2 -26.5 -4.5 2.9 66 66 A L S S- 0 0 22 1,-0.2 2,-1.5 3,-0.0 3,-0.4 -0.183 86.8-115.5 -44.7 110.9 -25.4 -5.2 -0.7 67 67 A S S S- 0 0 114 1,-0.2 3,-0.2 2,-0.0 -1,-0.2 -0.271 74.0 -52.0 -54.3 88.6 -28.6 -4.5 -2.5 68 68 A S S S- 0 0 104 -2,-1.5 -1,-0.2 1,-0.1 4,-0.2 0.877 76.6 -98.4 39.5 96.4 -29.2 -8.0 -3.8 69 69 A E >> - 0 0 8 -3,-0.4 4,-1.0 1,-0.2 3,-0.5 -0.146 28.9-147.3 -42.3 111.2 -25.9 -8.9 -5.4 70 70 A K T 34 S+ 0 0 164 1,-0.3 2,-0.4 -3,-0.2 -1,-0.2 0.692 90.3 82.8 -60.1 -11.6 -26.8 -8.3 -9.1 71 71 A L T >4 S- 0 0 37 1,-0.1 3,-0.7 0, 0.0 -1,-0.3 -0.018 127.0 -92.9 -81.5 33.9 -24.3 -11.2 -9.7 72 72 A K T <4 - 0 0 186 -3,-0.5 -2,-0.2 -2,-0.4 -1,-0.1 0.700 58.3-100.8 63.8 11.2 -27.1 -13.7 -8.9 73 73 A L T 3< S+ 0 0 89 -4,-1.0 -1,-0.2 1,-0.1 -3,-0.1 0.908 99.0 111.5 35.7 65.9 -25.6 -13.4 -5.4 74 74 A N < + 0 0 146 -3,-0.7 -1,-0.1 -22,-0.1 -2,-0.1 -0.026 54.1 79.6-152.6 31.7 -23.8 -16.7 -5.8 75 75 A T S S- 0 0 28 -21,-0.0 2,-0.8 -6,-0.0 -22,-0.2 0.141 102.6 -40.7-114.5-129.3 -20.1 -15.6 -5.9 76 76 A R E S+d 53 0B 148 -24,-1.6 -22,-1.1 2,-0.0 2,-0.6 -0.637 72.4 146.2-107.7 79.6 -17.8 -14.6 -3.0 77 77 A V E +d 54 0B 24 -2,-0.8 2,-0.3 -24,-0.2 -22,-0.2 -0.923 17.4 152.1-114.4 111.6 -19.9 -12.5 -0.6 78 78 A T E -d 55 0B 64 -24,-1.3 -22,-1.4 -2,-0.6 2,-0.5 -0.995 34.8-144.1-142.0 147.2 -18.9 -13.0 3.1 79 79 A L E -d 56 0B 14 -2,-0.3 2,-0.2 -24,-0.2 -22,-0.1 -0.921 19.1-156.3-110.2 126.1 -19.1 -11.0 6.3 80 80 A I - 0 0 3 -24,-1.4 2,-0.4 -2,-0.5 4,-0.1 -0.631 1.1-155.8 -98.8 160.4 -16.2 -11.3 8.8 81 81 A H - 0 0 100 2,-0.3 2,-0.1 -2,-0.2 -23,-0.1 -0.931 55.0 -30.3-139.6 116.3 -16.4 -10.6 12.6 82 82 A Q S S+ 0 0 171 -2,-0.4 -2,-0.0 -25,-0.1 0, 0.0 -0.438 116.0 32.7 78.6-155.0 -13.4 -9.7 14.8 83 83 A D + 0 0 149 1,-0.1 -2,-0.3 -2,-0.1 2,-0.0 0.099 69.4 151.4 -31.9 139.9 -9.9 -11.1 14.0 84 84 A I > + 0 0 28 -4,-0.1 2,-1.3 3,-0.1 3,-0.7 0.024 28.9 97.4-140.5-108.3 -9.4 -11.4 10.2 85 85 A L T 3> S+ 0 0 57 1,-0.3 4,-1.1 2,-0.2 3,-0.5 -0.148 106.0 34.0 45.9 -83.8 -6.2 -11.2 8.2 86 86 A Q T 34 S+ 0 0 154 -2,-1.3 -1,-0.3 1,-0.2 -3,-0.0 0.414 116.3 62.2 -78.1 7.6 -5.6 -15.0 8.0 87 87 A F T <4 S+ 0 0 116 -3,-0.7 -1,-0.2 3,-0.0 -2,-0.2 0.749 120.7 14.9-100.9 -31.0 -9.4 -15.4 7.9 88 88 A Q T 4 S+ 0 0 28 -3,-0.5 -2,-0.1 2,-0.1 -31,-0.0 0.811 95.7 95.4-107.7 -59.9 -10.0 -13.5 4.6 89 89 A F < - 0 0 36 -4,-1.1 -1,-0.1 1,-0.0 -5,-0.0 -0.084 61.8-178.3 -39.0 97.7 -6.7 -13.2 2.8 90 90 A P - 0 0 45 0, 0.0 2,-0.3 0, 0.0 28,-0.3 0.101 16.7-123.0 -85.4-159.8 -7.1 -16.3 0.6 91 91 A N + 0 0 78 26,-0.1 26,-0.1 1,-0.1 3,-0.1 -0.980 63.5 38.6-148.6 159.1 -4.6 -17.7 -1.9 92 92 A K S S+ 0 0 167 -2,-0.3 26,-0.1 1,-0.2 -1,-0.1 0.316 91.0 45.5 76.2 146.3 -4.5 -18.5 -5.7 93 93 A Q S S- 0 0 104 -62,-0.1 2,-0.3 -3,-0.0 -1,-0.2 -0.330 96.3 -70.5 80.3-168.8 -6.3 -16.4 -8.3 94 94 A R E -b 31 0B 143 -64,-1.3 -62,-2.1 -3,-0.1 2,-0.3 -0.863 45.9-167.9-122.2 159.2 -6.0 -12.6 -8.3 95 95 A Y E -be 32 120B 3 24,-2.1 26,-1.5 23,-0.7 2,-0.4 -0.938 22.2-143.6-142.8 167.4 -7.4 -9.9 -5.9 96 96 A K E -be 33 121B 0 -64,-0.9 2,-1.5 -2,-0.3 -62,-1.3 -0.802 17.9-172.6-131.7 87.6 -7.9 -6.2 -5.5 97 97 A I E +be 34 122B 12 24,-0.7 26,-1.1 -2,-0.4 2,-1.0 -0.615 11.0 172.4 -86.7 88.0 -7.4 -5.3 -1.8 98 98 A V E + e 0 123B 7 -64,-1.8 2,-0.3 -2,-1.5 26,-0.2 -0.774 18.6 141.1 -97.7 96.9 -8.5 -1.6 -1.8 99 99 A G E - e 0 124B 4 24,-1.6 26,-1.4 -2,-1.0 -62,-0.2 -0.970 41.3-133.5-136.0 152.6 -8.5 -0.5 1.9 100 100 A N E - e 0 125B 38 -64,-1.3 26,-0.2 -2,-0.3 72,-0.0 -0.142 30.2-103.4 -89.6-168.1 -7.5 2.7 3.7 101 101 A I - 0 0 8 24,-1.4 26,-0.3 1,-0.1 5,-0.1 -0.968 7.7-143.0-127.3 122.3 -5.4 2.9 6.9 102 102 A P - 0 0 20 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.699 40.2-127.6 -51.1 -19.5 -6.9 3.6 10.3 103 103 A Y S S+ 0 0 92 2,-0.2 3,-0.1 1,-0.0 23,-0.0 0.539 99.4 67.7 81.0 4.2 -3.7 5.6 10.9 104 104 A H S S- 0 0 147 1,-0.4 2,-0.2 0, 0.0 -1,-0.0 0.357 113.2 -4.6-133.3 0.1 -3.1 3.7 14.1 105 105 A L S S+ 0 0 77 2,-0.0 -1,-0.4 3,-0.0 -2,-0.2 -0.678 72.5 110.8 170.0 133.3 -2.4 0.2 12.8 106 106 A S >> + 0 0 6 -2,-0.2 4,-2.3 -5,-0.1 3,-0.6 0.133 55.1 92.1 179.8 -40.6 -2.3 -1.6 9.4 107 107 A T H 3> S+ 0 0 44 1,-0.2 4,-0.7 2,-0.2 5,-0.1 0.821 88.2 62.4 -44.4 -28.6 1.3 -2.5 8.4 108 108 A Q H >> S+ 0 0 133 2,-0.2 4,-1.9 1,-0.2 3,-0.6 0.981 107.2 38.3 -65.2 -54.4 0.5 -5.8 10.2 109 109 A I H <> S+ 0 0 23 -3,-0.6 4,-2.4 1,-0.3 5,-0.4 0.968 116.6 51.2 -61.9 -48.6 -2.3 -6.9 7.9 110 110 A I H 3X S+ 0 0 11 -4,-2.3 4,-0.8 1,-0.2 -1,-0.3 0.724 107.8 59.6 -60.7 -15.3 -0.4 -5.5 4.8 111 111 A K H X>S+ 0 0 108 -4,-1.9 4,-2.1 2,-0.2 3,-0.7 0.948 120.4 48.8 -70.3 -46.6 0.8 -11.1 6.1 113 113 A V H 3X5S+ 0 0 2 -4,-2.4 4,-1.3 1,-0.3 6,-0.4 0.899 116.3 43.7 -61.4 -37.1 -1.2 -10.3 2.9 114 114 A V H 3<5S+ 0 0 3 -4,-0.8 -1,-0.3 -5,-0.4 -2,-0.2 0.595 113.5 54.3 -83.6 -8.0 2.0 -9.0 1.2 115 115 A F H <<5S- 0 0 89 -3,-0.7 -2,-0.2 -4,-0.6 -1,-0.2 0.760 134.6 -3.0 -95.7 -28.0 4.0 -12.0 2.7 116 116 A E H <5S+ 0 0 146 -4,-2.1 -3,-0.2 -5,-0.1 -2,-0.2 0.445 108.5 93.9-141.5 -6.6 1.8 -14.9 1.4 117 117 A S << - 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0 0 16 -4,-1.8 32,-0.0 -5,-0.2 0, 0.0 -0.708 67.9-155.7 -90.1 138.1 31.7 0.3 -1.2 207 207 A T S S- 0 0 114 -2,-0.4 -1,-0.1 1,-0.1 -4,-0.1 0.768 88.5 -18.0 -83.1 -24.3 35.2 -1.3 -1.5 208 208 A K S S- 0 0 173 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 -0.002 108.3 -69.3-175.6 52.6 36.7 1.8 -3.2 209 209 A N S > S+ 0 0 93 -7,-0.2 4,-2.1 1,-0.1 5,-0.2 0.580 98.7 125.2 65.6 4.4 34.0 4.1 -4.7 210 210 A Q H > S+ 0 0 95 1,-0.2 4,-1.3 2,-0.2 3,-0.4 0.988 78.3 37.7 -59.2 -56.7 33.4 1.3 -7.2 211 211 A F H > S+ 0 0 19 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.869 108.8 66.3 -63.5 -31.7 29.7 1.1 -6.4 212 212 A H H > S+ 0 0 93 1,-0.3 4,-2.0 2,-0.2 3,-0.5 0.943 100.4 49.1 -55.1 -44.0 29.7 4.9 -6.0 213 213 A Q H X S+ 0 0 102 -4,-2.1 4,-2.1 -3,-0.4 -1,-0.3 0.879 106.4 56.9 -63.6 -33.4 30.4 5.1 -9.8 214 214 A A H X S+ 0 0 43 -4,-1.3 4,-1.2 -5,-0.2 -1,-0.3 0.834 105.5 52.7 -67.2 -28.4 27.5 2.7 -10.3 215 215 A M H ><>S+ 0 0 11 -4,-1.8 5,-2.1 -3,-0.5 3,-0.8 0.983 109.2 44.9 -71.4 -57.0 25.3 5.2 -8.5 216 216 A K H ><5S+ 0 0 149 -4,-2.0 3,-1.8 1,-0.3 -2,-0.2 0.905 110.2 57.9 -54.3 -38.5 26.2 8.2 -10.6 217 217 A H H 3<5S+ 0 0 160 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.888 104.8 50.4 -60.8 -35.7 25.8 6.0 -13.7 218 218 A A T <<5S- 0 0 40 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.105 114.7-118.1 -89.5 26.2 22.2 5.2 -12.6 219 219 A K T < 5S+ 0 0 194 -3,-1.8 2,-0.7 1,-0.2 3,-0.2 0.832 72.7 139.9 43.7 30.4 21.5 9.0 -12.2 220 220 A V < + 0 0 9 -5,-2.1 3,-0.2 1,-0.2 -1,-0.2 -0.350 8.8 145.4 -98.9 55.3 20.9 8.1 -8.5 221 221 A N S S+ 0 0 114 -2,-0.7 2,-0.7 1,-0.2 -1,-0.2 0.990 74.3 25.3 -55.0 -67.5 22.7 11.2 -7.1 222 222 A N > - 0 0 117 -3,-0.2 3,-0.6 1,-0.1 4,-0.3 -0.855 63.3-176.9-102.5 112.2 20.4 11.6 -4.1 223 223 A L T 3 + 0 0 14 -2,-0.7 -1,-0.1 -3,-0.2 8,-0.1 0.503 64.1 97.5 -84.3 -0.8 18.7 8.3 -3.0 224 224 A S T 3 S+ 0 0 81 1,-0.3 -1,-0.2 -88,-0.1 -86,-0.2 0.928 94.6 35.3 -52.8 -42.5 16.8 10.2 -0.3 225 225 A T S < S+ 0 0 96 -3,-0.6 -1,-0.3 -89,-0.1 -2,-0.2 0.692 92.9 125.7 -84.0 -17.7 13.8 10.4 -2.8 226 226 A I - 0 0 11 -4,-0.3 -89,-0.5 1,-0.1 -88,-0.2 -0.003 50.2-155.9 -38.5 142.1 14.8 6.9 -4.1 227 227 A T - 0 0 51 -91,-0.1 -1,-0.1 -90,-0.1 -4,-0.0 0.853 51.1 -85.4 -94.7 -41.6 11.7 4.6 -3.9 228 228 A Y S > S+ 0 0 13 -92,-0.1 4,-1.7 -91,-0.1 5,-0.1 0.084 106.7 97.7 157.5 -23.4 13.5 1.2 -3.8 229 229 A E H > S+ 0 0 135 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.936 89.9 46.6 -55.6 -45.7 14.1 0.4 -7.5 230 230 A Q H >> S+ 0 0 56 1,-0.2 4,-1.9 2,-0.2 3,-0.5 0.990 108.8 52.1 -62.3 -57.8 17.6 1.7 -7.3 231 231 A V H 3> S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 5,-0.4 0.819 106.7 59.7 -49.3 -26.0 18.4 -0.2 -4.0 232 232 A L H 3X S+ 0 0 28 -4,-1.7 4,-1.8 3,-0.2 -1,-0.2 0.964 115.8 29.3 -69.4 -49.6 17.1 -3.2 -5.9 233 233 A S H X S+ 0 0 18 -4,-1.9 4,-1.5 1,-0.3 3,-0.5 0.910 117.3 41.4 -38.5 -56.4 22.6 -1.4 -6.7 235 235 A F H 3X S+ 0 0 4 -4,-1.3 4,-2.3 -5,-0.5 5,-0.3 0.951 105.6 63.8 -61.7 -46.3 22.2 -4.1 -4.1 236 236 A N H 3X S+ 0 0 54 -4,-1.8 4,-1.1 -5,-0.4 -1,-0.2 0.880 102.6 52.1 -46.2 -36.8 21.8 -6.8 -6.7 237 237 A S H XX S+ 0 0 42 -4,-2.1 4,-1.3 -3,-0.5 3,-0.8 0.951 106.2 50.9 -67.1 -45.8 25.3 -5.9 -7.8 238 238 A Y H 3X S+ 0 0 46 -4,-1.5 4,-2.0 -3,-0.3 5,-0.3 0.852 108.5 54.9 -59.9 -29.8 26.6 -6.3 -4.2 239 239 A L H 3<>S+ 0 0 3 -4,-2.3 5,-0.7 1,-0.2 6,-0.7 0.784 107.9 48.4 -74.0 -26.6 24.9 -9.7 -4.3 240 240 A L H <<5S+ 0 0 111 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.636 115.2 44.1 -88.9 -13.6 26.8 -10.7 -7.4 241 241 A F H <5S+ 0 0 123 -4,-1.3 -2,-0.2 -5,-0.1 -3,-0.2 0.774 119.0 39.1 -99.6 -31.7 30.2 -9.6 -6.0 242 242 A N T <5S- 0 0 86 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.1 0.908 105.3-105.9 -81.5 -86.2 29.9 -11.1 -2.5 243 243 A G T 5S+ 0 0 45 -5,-0.3 -3,-0.1 -4,-0.1 -4,-0.1 0.334 84.1 105.9 160.6 36.9 28.1 -14.6 -2.7 244 244 A R < 0 0 130 -5,-0.7 -4,-0.1 -6,-0.2 -5,-0.1 0.163 360.0 360.0-117.5 17.4 24.6 -14.3 -1.4 245 245 A K 0 0 125 -6,-0.7 -1,-0.1 -60,-0.0 0, 0.0 -0.744 360.0 360.0-124.4 360.0 22.8 -14.5 -4.8