==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/DNA 21-OCT-03 1R7M . COMPND 2 MOLECULE: 5'- . SOURCE 2 SYNTHETIC: YES; . AUTHOR C.M.MOURE,F.S.GIMBLE,F.A.QUIOCHO . 446 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23625.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 296 66.4 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 . 71 15.9 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 . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 28.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 2 0 2 2 2 2 2 2 0 0 2 0 0 0 0 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 . 3 1 6 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 3 A N 0 0 188 0, 0.0 2,-0.2 0, 0.0 19,-0.1 0.000 360.0 360.0 360.0 115.5 64.1 36.7 44.1 2 4 A I - 0 0 28 17,-0.1 2,-0.3 14,-0.1 3,-0.0 -0.561 360.0-138.6 -80.6 143.0 63.7 34.8 40.8 3 5 A K >> - 0 0 122 -2,-0.2 3,-1.8 1,-0.1 4,-0.6 -0.806 17.8-122.2-106.1 145.7 60.6 35.5 38.7 4 6 A K H >> S+ 0 0 22 -2,-0.3 3,-2.9 1,-0.3 4,-2.1 0.914 111.3 67.6 -46.6 -49.6 58.5 33.0 36.8 5 7 A N H 34 S+ 0 0 125 1,-0.3 -1,-0.3 2,-0.2 -3,-0.0 0.811 98.3 53.0 -38.1 -41.7 59.3 34.9 33.6 6 8 A Q H <4 S+ 0 0 99 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.664 119.1 30.2 -74.5 -19.3 62.9 33.8 34.0 7 9 A V H X< S+ 0 0 1 -3,-2.9 3,-1.6 -4,-0.6 -2,-0.2 0.553 84.6 99.1-118.7 -9.1 62.2 30.1 34.3 8 10 A M T 3< S+ 0 0 64 -4,-2.1 -1,-0.1 1,-0.3 -3,-0.1 0.282 95.6 35.8 -66.3 15.2 59.1 29.3 32.3 9 11 A N T 3 S+ 0 0 146 -3,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.340 90.2 108.1-145.1 2.6 61.2 28.1 29.3 10 12 A L S < S- 0 0 72 -3,-1.6 4,-0.1 1,-0.2 -3,-0.0 -0.435 81.9 -80.9 -83.4 158.3 64.2 26.4 30.8 11 13 A G > - 0 0 45 -2,-0.1 3,-1.4 1,-0.1 6,-0.2 -0.157 44.3-110.9 -53.9 152.9 64.6 22.6 30.8 12 14 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.900 117.7 48.7 -54.6 -46.7 62.7 20.7 33.5 13 15 A N T 3 S+ 0 0 130 4,-0.1 2,-0.3 5,-0.0 -2,-0.1 -0.037 85.8 142.7 -86.3 33.9 65.8 19.7 35.5 14 16 A S <> - 0 0 27 -3,-1.4 4,-2.4 1,-0.1 5,-0.2 -0.573 52.0-140.8 -80.6 134.6 67.1 23.3 35.3 15 17 A K H > S+ 0 0 146 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.910 103.5 49.6 -57.9 -49.4 68.9 24.7 38.4 16 18 A L H > S+ 0 0 62 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.851 109.9 53.2 -61.3 -34.8 67.3 28.2 38.2 17 19 A L H > S+ 0 0 11 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.965 109.6 46.6 -64.2 -52.1 63.9 26.5 37.9 18 20 A K H X S+ 0 0 102 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.800 110.7 53.7 -60.1 -30.2 64.5 24.5 41.0 19 21 A E H X S+ 0 0 68 -4,-2.0 4,-0.7 2,-0.2 -1,-0.2 0.897 108.5 49.4 -70.4 -40.2 65.7 27.7 42.7 20 22 A Y H >X S+ 0 0 13 -4,-2.1 3,-1.0 1,-0.2 4,-0.6 0.923 110.7 50.6 -61.1 -45.8 62.4 29.3 41.7 21 23 A K H >< S+ 0 0 41 -4,-2.7 3,-1.2 1,-0.2 -2,-0.2 0.864 103.6 58.0 -61.1 -38.2 60.5 26.3 43.1 22 24 A S H 3< S+ 0 0 89 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.698 97.0 63.4 -67.8 -18.7 62.4 26.5 46.4 23 25 A Q H << S+ 0 0 83 -3,-1.0 2,-0.4 -4,-0.7 -1,-0.3 0.722 92.2 77.4 -75.7 -23.6 61.1 30.1 46.8 24 26 A L << + 0 0 23 -3,-1.2 3,-0.1 -4,-0.6 82,-0.1 -0.733 52.1 165.2 -90.7 136.3 57.6 28.7 46.9 25 27 A I + 0 0 128 1,-0.4 2,-0.3 -2,-0.4 -1,-0.2 0.777 55.4 2.4-113.5 -63.2 56.4 27.2 50.2 26 28 A E S S- 0 0 140 81,-0.0 -1,-0.4 83,-0.0 2,-0.2 -0.866 70.6-100.2-130.0 165.3 52.6 26.7 50.4 27 29 A L - 0 0 24 79,-0.4 46,-0.0 -2,-0.3 2,-0.0 -0.601 44.3-115.1 -79.9 142.5 49.5 27.2 48.4 28 30 A N > - 0 0 58 -2,-0.2 4,-2.1 1,-0.1 3,-0.3 -0.307 35.4 -95.3 -73.2 163.5 47.5 30.3 49.2 29 31 A I H > S+ 0 0 89 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.836 124.4 52.7 -48.7 -39.8 44.0 30.0 50.7 30 32 A E H > S+ 0 0 91 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.939 108.9 47.2 -63.4 -49.2 42.4 30.3 47.3 31 33 A Q H > S+ 0 0 4 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.855 114.9 48.5 -62.6 -35.2 44.5 27.6 45.6 32 34 A F H X S+ 0 0 27 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.982 114.0 41.8 -69.5 -58.0 43.8 25.2 48.5 33 35 A E H >X S+ 0 0 43 -4,-2.4 4,-1.2 1,-0.2 3,-0.5 0.930 116.9 47.9 -57.8 -47.9 40.1 25.6 48.8 34 36 A A H 3X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 3,-0.4 0.900 107.7 59.0 -60.0 -38.0 39.5 25.6 45.0 35 37 A G H 3X S+ 0 0 0 -4,-1.5 4,-2.7 -5,-0.3 5,-0.3 0.841 97.1 58.5 -60.0 -36.1 41.7 22.6 44.9 36 38 A I H S+ 0 0 0 -4,-2.1 5,-2.9 2,-0.2 4,-0.5 0.876 110.3 46.5 -70.4 -38.0 38.9 20.5 41.7 39 41 A I H <5S+ 0 0 3 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.844 112.0 51.1 -74.0 -31.3 40.0 17.1 43.0 40 42 A L H <5S+ 0 0 1 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.744 125.3 27.6 -73.6 -20.8 36.5 16.2 43.9 41 43 A G T <5S- 0 0 15 -4,-1.0 -3,-0.2 -5,-0.1 -2,-0.2 0.839 129.1 -27.5-104.1 -85.6 35.5 17.1 40.3 42 44 A D T 5S+ 0 0 69 -4,-0.5 -3,-0.2 -5,-0.2 -4,-0.1 0.507 96.6 98.6-119.6 -8.4 37.7 17.1 37.1 43 45 A A < - 0 0 10 -5,-2.9 2,-0.4 -6,-0.1 15,-0.2 -0.227 57.0-143.1 -78.8 173.0 41.3 17.5 38.2 44 46 A Y E -A 57 0A 121 13,-1.2 13,-2.9 2,-0.0 2,-0.6 -0.970 8.6-166.8-139.3 116.8 43.9 14.9 38.8 45 47 A I E +A 56 0A 7 -2,-0.4 2,-0.3 11,-0.2 11,-0.2 -0.935 23.4 167.6-108.6 120.0 46.5 15.0 41.6 46 48 A R E -A 55 0A 59 9,-2.0 9,-1.9 -2,-0.6 2,-0.4 -0.906 28.7-147.3-133.7 160.4 49.3 12.5 41.1 47 49 A S - 0 0 12 -2,-0.3 7,-0.2 7,-0.2 -2,-0.0 -0.991 7.1-174.6-128.9 133.6 52.8 11.6 42.4 48 50 A R S S+ 0 0 191 -2,-0.4 -1,-0.1 5,-0.4 6,-0.1 0.597 80.7 51.9 -98.9 -20.9 55.5 10.0 40.3 49 51 A D S S- 0 0 25 4,-0.5 2,-0.2 0, 0.0 -2,-0.1 0.130 119.7 -74.3 -89.8-144.3 57.9 9.6 43.2 50 52 A E S S- 0 0 154 -2,-0.0 -2,-0.0 68,-0.0 68,-0.0 -0.366 90.1 -58.8-115.0 57.8 56.6 7.8 46.3 51 53 A G S S+ 0 0 27 2,-0.3 3,-0.1 -2,-0.2 61,-0.1 0.565 107.1 117.8 84.3 9.3 54.4 10.5 47.8 52 54 A K S S+ 0 0 131 1,-0.3 2,-0.3 56,-0.0 56,-0.1 0.887 84.4 4.1 -73.8 -42.3 57.3 12.9 48.1 53 55 A T - 0 0 24 54,-0.1 -4,-0.5 55,-0.1 -5,-0.4 -0.992 65.6-160.8-143.0 149.8 55.8 15.5 45.7 54 56 A Y B -D 104 0B 12 50,-1.0 50,-2.0 -2,-0.3 53,-0.4 -0.888 2.3-167.7-127.2 160.4 52.5 15.8 43.8 55 57 A C E -A 46 0A 18 -9,-1.9 -9,-2.0 -2,-0.3 2,-0.5 -0.912 20.8-123.6-138.5 162.8 51.4 17.9 40.8 56 58 A M E -A 45 0A 0 -2,-0.3 45,-1.9 46,-0.2 2,-0.4 -0.954 17.4-159.1-116.1 132.3 48.0 18.6 39.4 57 59 A Q E -AB 44 100A 66 -13,-2.9 -13,-1.2 -2,-0.5 2,-0.3 -0.919 10.8-163.3-109.6 133.2 47.0 17.9 35.8 58 60 A F E + B 0 99A 8 41,-3.9 41,-1.7 -2,-0.4 2,-0.2 -0.783 15.5 167.6-115.4 158.0 44.0 19.6 34.2 59 61 A E E + B 0 98A 80 -2,-0.3 2,-0.3 39,-0.2 39,-0.2 -0.720 10.7 152.7-169.6 117.0 41.9 18.9 31.0 60 62 A W E - B 0 97A 20 37,-1.4 37,-2.4 -2,-0.2 -2,-0.0 -0.952 44.8-130.8-142.4 160.6 38.6 20.5 30.0 61 63 A K S S+ 0 0 168 -2,-0.3 2,-0.5 35,-0.2 -1,-0.1 0.948 92.9 75.5 -76.2 -50.1 36.7 21.3 26.8 62 64 A N > - 0 0 50 1,-0.2 4,-1.7 -3,-0.1 5,-0.1 -0.470 63.9-165.7 -67.3 114.6 36.1 24.9 27.7 63 65 A K H > S+ 0 0 77 -2,-0.5 4,-3.1 2,-0.2 5,-0.2 0.827 84.5 59.7 -71.1 -32.6 39.3 27.0 27.3 64 66 A A H > S+ 0 0 36 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.925 107.6 46.0 -62.8 -42.4 38.0 30.0 29.3 65 67 A Y H > S+ 0 0 2 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.933 112.4 52.3 -65.3 -42.9 37.5 27.8 32.4 66 68 A M H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 3,-0.3 0.928 109.4 47.6 -56.5 -48.9 41.0 26.3 31.7 67 69 A D H X S+ 0 0 58 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.858 109.4 55.6 -61.9 -35.4 42.6 29.7 31.5 68 70 A H H X S+ 0 0 58 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.2 0.842 109.0 45.7 -65.7 -35.1 40.8 30.7 34.7 69 71 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 -3,-0.3 -2,-0.2 0.880 111.0 52.3 -77.4 -36.4 42.2 27.8 36.6 70 72 A C H < S+ 0 0 14 -4,-2.2 7,-0.2 2,-0.2 -2,-0.2 0.911 109.2 49.9 -64.1 -41.7 45.7 28.3 35.3 71 73 A L H >< S+ 0 0 120 -4,-2.2 3,-1.7 1,-0.2 -1,-0.2 0.913 107.3 55.4 -62.2 -41.2 45.5 32.0 36.4 72 74 A L H 3< S+ 0 0 27 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.906 118.6 33.2 -57.2 -41.9 44.4 30.7 39.8 73 75 A Y T >X S+ 0 0 0 -4,-2.0 3,-1.8 1,-0.2 4,-0.8 -0.042 83.1 139.9-103.9 30.0 47.5 28.5 40.0 74 76 A D G X4 + 0 0 69 -3,-1.7 3,-1.5 1,-0.3 -1,-0.2 0.840 67.1 50.6 -37.3 -61.1 49.7 31.0 38.1 75 77 A Q G 34 S+ 0 0 69 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.739 115.8 43.8 -55.6 -26.2 52.8 30.7 40.2 76 78 A W G <4 S+ 0 0 0 -3,-1.8 26,-1.3 -6,-0.2 2,-0.6 0.458 101.5 74.7-100.3 -3.6 52.7 26.9 39.8 77 79 A V << + 0 0 6 -3,-1.5 -1,-0.1 -4,-0.8 24,-0.1 -0.870 52.3 179.0-118.5 100.4 51.9 26.8 36.1 78 80 A L + 0 0 30 -2,-0.6 -1,-0.1 22,-0.2 23,-0.1 0.724 62.4 49.7 -68.3 -29.3 54.8 27.7 33.8 79 81 A S S S- 0 0 65 21,-0.3 21,-0.2 1,-0.1 3,-0.1 -0.827 80.6-109.4-121.2 156.3 53.0 27.2 30.4 80 82 A P - 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.202 57.2 -77.2 -68.8 167.6 49.8 28.4 28.6 81 83 A P - 0 0 21 0, 0.0 2,-0.5 0, 0.0 18,-0.2 -0.287 48.0-134.8 -65.7 155.7 47.1 25.7 28.0 82 84 A H E -C 98 0A 130 16,-2.2 16,-2.4 -3,-0.1 2,-0.2 -0.969 9.6-125.6-123.0 129.1 47.7 23.4 25.1 83 85 A K E -C 97 0A 90 -2,-0.5 2,-0.5 14,-0.2 14,-0.2 -0.457 21.3-161.3 -70.4 132.8 45.2 22.4 22.5 84 86 A K E -C 96 0A 66 12,-2.8 12,-1.9 -2,-0.2 2,-0.6 -0.974 5.2-171.4-120.3 115.5 44.7 18.6 22.1 85 87 A E E +C 95 0A 120 -2,-0.5 2,-0.3 10,-0.2 10,-0.2 -0.925 15.1 173.5-112.2 112.4 43.1 17.4 18.8 86 88 A R E -C 94 0A 157 8,-2.2 8,-3.0 -2,-0.6 2,-0.5 -0.796 27.9-129.5-120.3 160.4 42.2 13.8 18.8 87 89 A V E -C 93 0A 110 -2,-0.3 6,-0.2 6,-0.2 -2,-0.0 -0.937 25.6-133.3-112.2 128.6 40.4 11.4 16.6 88 90 A N > - 0 0 69 4,-2.9 3,-1.1 -2,-0.5 -1,-0.1 0.033 27.4-109.7 -66.8 174.0 37.7 9.0 17.9 89 91 A H T 3 S+ 0 0 175 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.352 127.4 57.6 -85.1 4.6 37.2 5.3 17.3 90 92 A L T 3 S- 0 0 113 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.166 124.4-108.4-114.1 7.0 34.3 6.9 15.3 91 93 A G S < S+ 0 0 58 -3,-1.1 2,-0.3 1,-0.2 -2,-0.1 0.643 74.0 138.9 72.7 15.7 36.6 8.9 13.2 92 94 A N - 0 0 88 1,-0.0 -4,-2.9 2,-0.0 2,-0.5 -0.686 55.5-121.1 -98.9 147.8 35.6 12.2 14.9 93 95 A L E - C 0 87A 105 -2,-0.3 2,-0.5 -6,-0.2 -6,-0.2 -0.728 27.4-168.6 -84.4 125.4 37.8 15.1 15.9 94 96 A V E - C 0 86A 64 -8,-3.0 -8,-2.2 -2,-0.5 2,-0.5 -0.969 5.5-157.1-117.7 121.6 37.5 15.8 19.7 95 97 A I E + C 0 85A 56 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.858 23.9 146.7-106.4 134.0 39.0 19.1 20.9 96 98 A T E - C 0 84A 17 -12,-1.9 -12,-2.8 -2,-0.5 2,-0.4 -0.893 36.2-119.3-147.8 174.9 40.1 19.8 24.5 97 99 A W E -BC 60 83A 46 -37,-2.4 -37,-1.4 -2,-0.3 2,-0.3 -0.969 21.9-162.3-126.2 141.6 42.8 21.7 26.5 98 100 A G E +BC 59 82A 11 -16,-2.4 -16,-2.2 -2,-0.4 2,-0.3 -0.874 16.3 151.3-123.5 156.6 45.5 20.4 28.8 99 101 A A E -B 58 0A 4 -41,-1.7 -41,-3.9 -2,-0.3 2,-0.3 -0.977 12.5-171.9-169.5 164.7 47.7 21.9 31.5 100 102 A Q E -B 57 0A 98 -2,-0.3 -21,-0.3 -43,-0.3 -43,-0.2 -0.988 23.0-121.4-161.3 163.4 49.5 21.0 34.7 101 103 A T - 0 0 5 -45,-1.9 -24,-0.2 -2,-0.3 2,-0.2 -0.559 40.9-106.5 -98.3 169.2 51.5 22.4 37.6 102 104 A F - 0 0 31 -26,-1.3 -46,-0.2 -2,-0.2 2,-0.1 -0.558 49.4 -88.3 -88.7 165.9 55.1 21.2 38.2 103 105 A K + 0 0 97 -2,-0.2 2,-0.3 -48,-0.1 -48,-0.2 -0.452 57.6 159.5 -76.0 151.2 55.4 18.9 41.2 104 106 A H B > -D 54 0B 21 -50,-2.0 3,-1.9 -2,-0.1 -50,-1.0 -0.934 53.2-115.6-168.8 145.6 56.0 20.5 44.6 105 107 A Q G > S+ 0 0 137 -2,-0.3 3,-0.8 1,-0.3 4,-0.5 0.658 108.0 77.8 -61.7 -12.9 55.7 19.5 48.2 106 108 A A G > S+ 0 0 8 1,-0.2 3,-0.7 2,-0.2 4,-0.4 0.859 90.7 53.0 -64.0 -33.8 53.1 22.3 48.4 107 109 A F G <> S+ 0 0 0 -3,-1.9 4,-2.5 -53,-0.4 3,-0.5 0.652 87.1 82.0 -75.8 -16.0 50.6 20.0 46.8 108 110 A N H <> S+ 0 0 22 -3,-0.8 4,-2.6 -4,-0.4 -1,-0.2 0.826 84.7 60.2 -58.9 -33.4 51.1 17.2 49.3 109 111 A K H <4 S+ 0 0 118 -3,-0.7 -1,-0.2 -4,-0.5 4,-0.2 0.910 111.1 39.1 -62.3 -41.6 48.7 18.9 51.7 110 112 A L H >> S+ 0 0 0 -3,-0.5 3,-1.5 -4,-0.4 4,-0.7 0.942 116.2 51.4 -71.8 -49.2 45.9 18.6 49.2 111 113 A A H >X S+ 0 0 0 -4,-2.5 4,-3.5 1,-0.3 3,-1.0 0.866 99.9 61.8 -57.1 -43.0 46.8 15.2 48.0 112 114 A N H 3< S+ 0 0 103 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.1 0.561 96.9 61.0 -66.3 -6.2 47.0 13.6 51.5 113 115 A L H <4 S+ 0 0 33 -3,-1.5 -1,-0.3 -4,-0.2 -2,-0.2 0.841 123.6 16.5 -84.1 -35.6 43.3 14.4 52.0 114 116 A F H << S+ 0 0 0 -3,-1.0 7,-2.2 -4,-0.7 2,-0.2 0.811 106.8 83.0-104.3 -43.5 42.3 12.2 49.0 115 117 A I E < +E 120 0C 20 -4,-3.5 2,-0.3 5,-0.2 5,-0.2 -0.491 39.6 167.1 -78.8 137.7 45.2 9.9 48.0 116 118 A V E > S-E 119 0C 68 3,-2.4 3,-0.8 -2,-0.2 -4,-0.0 -0.891 81.2 -13.7-146.9 107.5 45.9 6.6 49.7 117 119 A N T 3 S- 0 0 148 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.921 127.0 -59.1 61.9 44.2 48.3 4.2 48.0 118 120 A N T 3 S+ 0 0 104 1,-0.2 2,-0.4 -68,-0.0 -1,-0.3 0.718 117.3 119.0 54.7 24.6 48.0 6.4 44.9 119 121 A K E < -E 116 0C 128 -3,-0.8 -3,-2.4 -5,-0.1 2,-0.4 -0.972 65.5-123.1-121.3 134.5 44.3 5.6 45.0 120 122 A K E +E 115 0C 79 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.622 37.9 162.0 -82.6 127.4 41.7 8.3 45.3 121 123 A T - 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0 0 68 -2,-0.2 4,-2.9 1,-0.1 5,-0.2 -0.485 28.4-111.3 -86.0 163.0 31.6 4.6 46.1 167 169 A F H > S+ 0 0 29 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.882 121.2 53.0 -61.1 -37.9 28.2 4.8 47.8 168 170 A E H > S+ 0 0 80 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.954 110.6 48.3 -60.1 -49.1 29.9 5.0 51.2 169 171 A E H > S+ 0 0 19 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.923 110.4 49.7 -56.7 -48.1 32.0 7.9 49.8 170 172 A V H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.829 106.4 57.9 -63.0 -30.7 28.9 9.7 48.4 171 173 A E H X S+ 0 0 14 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.912 104.3 50.5 -66.3 -40.6 27.2 9.2 51.8 172 174 A Y H X S+ 0 0 47 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.950 113.0 46.9 -60.4 -47.4 30.1 11.1 53.6 173 175 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.935 112.4 48.7 -59.3 -48.5 29.7 14.0 51.1 174 176 A V H X S+ 0 0 3 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.877 110.8 51.0 -61.0 -39.6 25.9 14.1 51.4 175 177 A K H X S+ 0 0 33 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.945 112.7 46.4 -61.5 -49.5 26.1 14.1 55.2 176 178 A G H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.4 0.900 113.0 49.0 -60.2 -43.6 28.6 17.0 55.1 177 179 A L H X S+ 0 0 0 -4,-2.7 4,-1.7 -5,-0.2 6,-1.3 0.889 114.1 45.1 -65.0 -42.1 26.6 19.0 52.6 178 180 A R H X S+ 0 0 57 -4,-2.4 4,-1.5 4,-0.2 -2,-0.2 0.979 118.7 40.3 -67.3 -55.5 23.3 18.6 54.5 179 181 A N H < S+ 0 0 107 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.899 123.3 37.3 -60.5 -46.2 24.7 19.4 57.9 180 182 A K H < S+ 0 0 76 -4,-2.3 -3,-0.2 -5,-0.3 -1,-0.2 0.871 131.3 23.2 -78.6 -39.6 27.0 22.2 56.9 181 183 A F H < S- 0 0 23 -4,-1.7 -2,-0.2 -5,-0.4 -3,-0.2 0.305 93.3-123.6-113.7 10.5 25.0 24.0 54.2 182 184 A Q < + 0 0 130 -4,-1.5 2,-0.4 1,-0.2 -4,-0.2 0.793 54.8 161.6 54.2 29.0 21.4 23.0 55.0 183 185 A L - 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