==== 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 OXIDOREDUCTASE 01-JUN-04 1W05 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.J.LONG,I.J.CLIFTON,P.J.RUTLEDGE . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14874.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 17.9 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0.3 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 . 27 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 1 1 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 3 2 4 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 S 0 0 170 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 56.0 32.1 20.4 47.4 2 4 A V - 0 0 71 1,-0.1 236,-0.1 236,-0.0 2,-0.1 -0.681 360.0-118.1 -84.2 139.7 33.0 21.9 43.9 3 5 A S - 0 0 72 234,-0.4 236,-2.6 -2,-0.3 2,-0.2 -0.362 19.1-115.1 -71.8 153.2 30.8 24.7 42.3 4 6 A K B -a 239 0A 145 234,-0.2 2,-0.3 -2,-0.1 236,-0.2 -0.600 35.6-125.2 -70.3 145.0 28.8 24.5 39.0 5 7 A A - 0 0 8 234,-2.3 2,-0.9 -2,-0.2 236,-0.3 -0.660 22.7-105.1 -93.9 144.7 30.2 26.9 36.4 6 8 A N + 0 0 103 -2,-0.3 33,-0.4 234,-0.1 31,-0.4 -0.657 51.6 162.1 -67.3 107.7 27.9 29.5 34.7 7 9 A V - 0 0 12 -2,-0.9 33,-0.2 31,-0.1 34,-0.1 -0.796 24.1-156.4-131.2 84.6 27.6 27.9 31.3 8 10 A P - 0 0 59 0, 0.0 33,-2.5 0, 0.0 2,-0.6 -0.272 13.8-125.6 -68.7 153.3 24.6 29.6 29.7 9 11 A K E -f 41 0B 90 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.867 30.1-167.9 -95.7 118.9 22.5 28.0 26.9 10 12 A I E -f 42 0B 1 31,-3.3 33,-2.3 -2,-0.6 2,-0.9 -0.954 21.7-133.8-118.4 129.0 22.3 30.3 24.0 11 13 A D E -f 43 0B 64 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.595 24.4-179.9 -77.1 107.9 20.0 29.9 21.1 12 14 A V > + 0 0 1 31,-2.1 3,-2.1 -2,-0.9 4,-0.4 0.419 49.3 108.0 -91.9 0.9 22.3 30.5 18.1 13 15 A S G > + 0 0 48 30,-0.4 3,-1.9 1,-0.3 4,-0.4 0.840 69.4 63.7 -52.6 -38.5 19.6 30.0 15.5 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.2 0, 0.0 5,-0.3 0.787 89.6 68.5 -60.7 -19.3 19.5 33.7 14.6 15 17 A L G < S+ 0 0 3 -3,-2.1 -2,-0.2 1,-0.3 141,-0.1 0.651 96.2 54.8 -74.3 -11.9 23.1 33.5 13.4 16 18 A F G < S+ 0 0 105 -3,-1.9 -1,-0.3 -4,-0.4 -3,-0.1 0.636 109.4 57.2 -86.2 -15.1 21.9 31.4 10.5 17 19 A G S < S- 0 0 34 -3,-1.2 6,-0.0 -4,-0.4 0, 0.0 -0.047 86.6-106.1-103.4-163.9 19.3 34.0 9.4 18 20 A D S S+ 0 0 143 -2,-0.0 2,-1.0 1,-0.0 -3,-0.1 0.131 71.2 116.3-120.8 24.9 19.0 37.7 8.4 19 21 A D > - 0 0 91 -5,-0.3 4,-1.8 1,-0.2 5,-0.1 -0.795 43.8-170.0 -96.5 100.0 17.4 39.4 11.4 20 22 A Q H > S+ 0 0 102 -2,-1.0 4,-2.1 2,-0.2 -1,-0.2 0.844 81.5 49.1 -53.2 -46.4 20.2 41.8 12.4 21 23 A A H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.928 111.1 51.0 -69.8 -36.6 18.8 42.9 15.7 22 24 A A H > S+ 0 0 15 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.841 108.4 52.8 -66.5 -31.7 18.2 39.3 16.7 23 25 A K H X S+ 0 0 2 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.900 107.0 52.3 -71.4 -37.9 21.8 38.6 15.8 24 26 A M H X S+ 0 0 104 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.928 105.3 53.7 -62.5 -47.3 23.0 41.4 18.0 25 27 A R H X S+ 0 0 152 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.867 111.4 46.9 -56.7 -31.2 21.0 40.1 21.0 26 28 A V H X S+ 0 0 5 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.918 109.4 53.3 -72.0 -43.2 22.9 36.7 20.4 27 29 A A H X S+ 0 0 3 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.905 104.2 56.3 -57.9 -41.7 26.2 38.5 20.1 28 30 A Q H X S+ 0 0 120 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.912 107.4 48.8 -59.8 -37.2 25.5 40.2 23.5 29 31 A Q H X S+ 0 0 76 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.888 112.3 47.8 -67.3 -38.3 25.1 36.7 25.1 30 32 A I H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.883 110.7 51.9 -70.2 -39.3 28.3 35.4 23.6 31 33 A D H X S+ 0 0 22 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.968 112.1 47.3 -60.2 -47.4 30.1 38.6 24.7 32 34 A A H X S+ 0 0 43 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.921 115.1 42.8 -63.1 -48.9 28.8 38.0 28.2 33 35 A A H ><>S+ 0 0 4 -4,-2.6 5,-2.0 1,-0.2 3,-0.9 0.894 111.1 56.2 -61.9 -37.2 29.8 34.4 28.4 34 36 A S H 3<5S+ 0 0 9 -4,-2.5 230,-0.5 1,-0.3 -1,-0.2 0.824 112.3 43.3 -67.5 -29.9 33.2 35.0 26.8 35 37 A R H 3<5S+ 0 0 147 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.497 117.3 46.6 -90.8 -8.3 34.0 37.5 29.5 36 38 A D T <<5S- 0 0 95 -3,-0.9 -3,-0.1 -4,-0.7 -2,-0.1 0.560 135.7 -22.7 -99.2-107.8 32.6 35.4 32.4 37 39 A T T 5S- 0 0 13 -31,-0.4 -3,-0.1 2,-0.2 3,-0.1 0.739 83.6-123.7 -79.3 -23.3 33.7 31.7 32.6 38 40 A G S + 0 0 80 -2,-0.4 4,-1.3 1,-0.2 -1,-0.1 -0.605 43.0 165.0 -80.1 89.5 21.9 15.8 14.0 49 51 A V H > + 0 0 13 -2,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.701 64.5 60.3 -89.8 -27.0 23.9 15.0 17.0 50 52 A Q H > S+ 0 0 163 2,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.875 108.7 48.9 -59.4 -40.4 22.3 11.6 18.1 51 53 A R H > S+ 0 0 97 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.891 109.0 52.1 -64.1 -44.2 23.5 10.3 14.6 52 54 A L H X S+ 0 0 1 -4,-1.3 4,-1.5 2,-0.2 -1,-0.2 0.877 112.8 45.4 -54.2 -44.7 26.9 11.7 15.2 53 55 A S H X S+ 0 0 26 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.950 115.6 45.6 -63.0 -50.2 27.0 9.8 18.6 54 56 A Q H X S+ 0 0 97 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.923 114.8 46.0 -64.6 -49.2 25.6 6.5 17.1 55 57 A K H X S+ 0 0 53 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.853 113.3 49.6 -65.5 -37.4 27.9 6.5 14.0 56 58 A T H X S+ 0 0 0 -4,-1.5 4,-2.5 -5,-0.3 -1,-0.2 0.888 110.6 50.3 -64.2 -41.4 31.0 7.3 16.1 57 59 A K H X S+ 0 0 105 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.902 108.6 53.6 -63.7 -43.6 30.1 4.5 18.6 58 60 A E H X S+ 0 0 100 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.882 113.1 42.5 -53.2 -46.2 29.7 2.1 15.7 59 61 A F H >X S+ 0 0 3 -4,-1.7 4,-1.7 2,-0.2 3,-0.9 0.979 114.6 47.7 -69.7 -57.7 33.2 3.0 14.4 60 62 A H H 3< S+ 0 0 6 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.816 116.6 44.7 -49.9 -40.8 35.0 3.0 17.8 61 63 A M H 3< S+ 0 0 91 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.599 116.7 42.8 -88.5 -17.4 33.5 -0.3 18.8 62 64 A S H << S+ 0 0 57 -4,-0.9 -2,-0.2 -3,-0.9 -1,-0.2 0.572 85.3 108.3-101.4 -10.5 34.0 -2.2 15.5 63 65 A I < - 0 0 13 -4,-1.7 70,-0.0 -5,-0.1 -4,-0.0 -0.415 58.4-146.7 -74.7 136.1 37.6 -1.1 14.7 64 66 A T > - 0 0 52 -2,-0.1 4,-2.3 1,-0.1 5,-0.1 -0.599 25.1-108.2-102.8 160.8 40.2 -3.8 15.1 65 67 A P H > S+ 0 0 95 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.823 120.7 55.5 -55.1 -30.5 43.9 -3.6 16.3 66 68 A E H > S+ 0 0 125 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.958 108.2 46.2 -67.4 -53.0 44.9 -4.4 12.7 67 69 A E H > S+ 0 0 14 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.878 109.7 56.4 -52.6 -43.0 42.9 -1.4 11.3 68 70 A K H >X S+ 0 0 32 -4,-2.3 4,-0.8 1,-0.2 3,-0.5 0.925 107.0 47.2 -64.9 -44.9 44.3 0.8 14.0 69 71 A W H >< S+ 0 0 134 -4,-2.0 3,-0.8 1,-0.2 -1,-0.2 0.901 111.4 52.8 -56.2 -37.4 47.9 0.1 13.0 70 72 A D H 3< S+ 0 0 110 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.744 117.4 36.8 -76.9 -17.8 47.0 0.7 9.4 71 73 A L H << S+ 0 0 11 -4,-1.3 17,-1.8 -3,-0.5 -1,-0.3 0.455 92.1 131.3-106.4 -1.9 45.5 4.1 10.2 72 74 A A B << -h 88 0B 0 -4,-0.8 17,-0.2 -3,-0.8 11,-0.1 -0.175 55.5-119.2 -70.6 145.0 48.0 5.1 12.9 73 75 A I >> - 0 0 3 15,-2.1 3,-1.7 12,-0.1 4,-1.3 -0.326 38.9 -94.8 -65.8 160.3 49.8 8.4 13.2 74 76 A R T 34 S+ 0 0 143 9,-2.4 10,-0.1 6,-0.6 6,-0.1 0.745 121.4 65.2 -46.9 -36.0 53.7 8.6 13.1 75 77 A A T 34 S+ 0 0 62 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.806 115.7 28.1 -65.5 -29.2 53.8 8.6 16.9 76 78 A Y T <4 S+ 0 0 44 -3,-1.7 2,-0.3 1,-0.3 -1,-0.2 0.557 132.4 32.6-101.6 -17.7 52.4 5.0 17.0 77 79 A N >< - 0 0 25 -4,-1.3 3,-1.7 3,-0.1 -1,-0.3 -0.879 61.3-160.8-145.4 105.5 53.7 3.7 13.6 78 80 A K T 3 S+ 0 0 74 -2,-0.3 3,-0.4 1,-0.3 -4,-0.1 0.631 88.8 69.4 -60.2 -20.2 57.1 5.0 12.1 79 81 A E T 3 S+ 0 0 178 1,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.716 88.1 70.1 -67.9 -16.2 56.1 3.9 8.6 80 82 A H X + 0 0 35 -3,-1.7 3,-1.9 1,-0.2 -6,-0.6 -0.379 57.6 154.7-111.5 54.2 53.5 6.7 8.6 81 83 A Q T 3 + 0 0 102 -2,-0.7 -1,-0.2 -3,-0.4 -7,-0.1 0.809 69.0 53.4 -57.9 -39.5 55.8 9.8 8.4 82 84 A D T 3 S+ 0 0 139 -3,-0.2 2,-1.2 1,-0.2 -1,-0.3 0.582 89.8 85.2 -68.4 -15.5 53.3 12.2 6.8 83 85 A Q < + 0 0 22 -3,-1.9 -9,-2.4 1,-0.2 -8,-0.3 -0.697 38.9 135.5 -97.2 84.2 50.6 11.6 9.4 84 86 A V S S+ 0 0 98 -2,-1.2 -1,-0.2 -11,-0.2 -11,-0.1 0.706 88.0 12.7 -89.8 -19.6 51.4 13.9 12.3 85 87 A R S S+ 0 0 17 -3,-0.3 2,-0.3 1,-0.2 17,-0.2 0.785 114.4 66.0-121.7 -56.2 47.8 15.0 12.8 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 -1,-0.2 -0.679 81.5 40.4 -86.4 130.4 45.3 12.8 10.9 87 89 A G E S- I 0 102B 0 15,-1.8 15,-2.5 -2,-0.3 2,-0.3 -0.884 91.8 -23.9 137.7-160.9 44.7 9.1 11.7 88 90 A Y E -hI 72 101B 0 -17,-1.8 -15,-2.1 -2,-0.3 2,-0.6 -0.639 38.0-159.1 -93.3 139.3 44.4 6.8 14.7 89 91 A Y E - I 0 100B 27 11,-2.8 11,-1.8 -2,-0.3 2,-0.1 -0.961 31.6-136.8-114.6 107.6 45.8 7.6 18.1 90 92 A L - 0 0 13 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.273 2.9-124.4 -82.5 146.9 46.0 4.2 19.9 91 93 A S - 0 0 31 6,-0.1 6,-0.2 -2,-0.1 -1,-0.1 -0.364 12.7-149.8 -49.7 152.8 45.3 2.9 23.3 92 94 A I B >> -O 96 0C 80 4,-2.4 3,-2.9 -2,-0.1 4,-2.5 -0.776 21.6-134.8-133.1 93.4 47.9 1.1 25.3 93 95 A P T 34 S+ 0 0 121 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.145 92.1 21.3 -49.4 135.1 46.1 -1.4 27.5 94 96 A G T 34 S+ 0 0 55 98,-0.2 102,-0.4 1,-0.1 101,-0.1 0.161 136.0 35.4 86.3 -11.7 47.5 -1.2 31.0 95 97 A K T <4 S+ 0 0 132 -3,-2.9 2,-0.4 1,-0.4 -1,-0.1 0.759 112.9 34.0-136.5 -46.5 48.8 2.3 30.5 96 98 A K B < -O 92 0C 32 -4,-2.5 -4,-2.4 1,-0.1 -1,-0.4 -0.996 48.9-179.1-133.1 121.2 46.8 4.6 28.3 97 99 A A + 0 0 0 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.846 56.4 81.6 -88.1 -46.2 43.0 4.5 28.2 98 100 A V + 0 0 27 89,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.394 50.3 171.2 -65.2 151.9 42.0 7.2 25.7 99 101 A E E + J 0 186B 8 87,-1.5 87,-3.3 -8,-0.1 2,-0.3 -0.950 5.6 169.0-150.3 165.2 42.1 6.6 21.9 100 102 A S E -IJ 89 185B 4 -11,-1.8 -11,-2.8 -2,-0.3 2,-0.4 -0.969 31.2-126.5-168.2 167.7 40.9 8.6 19.0 101 103 A F E -IJ 88 184B 0 83,-0.9 83,-3.2 -2,-0.3 2,-0.4 -0.977 24.5-165.5-135.0 125.6 40.6 9.3 15.3 102 104 A C E +IJ 87 183B 6 -15,-2.5 -15,-1.8 -2,-0.4 2,-0.3 -0.883 7.8 179.4-111.6 134.9 41.5 12.7 13.9 103 105 A Y E - J 0 182B 1 79,-2.2 79,-2.2 -2,-0.4 2,-0.1 -0.983 9.0-154.2-136.1 152.9 40.6 14.0 10.4 104 106 A L E - J 0 181B 0 -2,-0.3 77,-0.2 77,-0.2 75,-0.1 -0.321 50.5 -34.9 -99.3 179.9 41.2 17.2 8.5 105 107 A N > - 0 0 0 75,-0.6 3,-1.7 73,-0.4 20,-0.3 -0.252 48.8-143.7 -33.7 114.9 39.6 19.2 5.7 106 108 A P T 3 S+ 0 0 20 0, 0.0 -1,-0.2 0, 0.0 35,-0.1 0.638 95.6 70.3 -61.0 -19.3 38.3 16.7 3.2 107 109 A N T 3 S+ 0 0 71 68,-0.3 2,-1.4 1,-0.1 -2,-0.1 0.539 71.8 99.3 -80.1 -7.0 39.3 19.1 0.3 108 110 A F < + 0 0 5 -3,-1.7 17,-0.5 15,-0.1 -1,-0.1 -0.697 52.3 149.8 -73.4 90.2 43.0 18.2 1.1 109 111 A T > - 0 0 61 -2,-1.4 3,-2.3 15,-0.1 6,-0.3 -0.742 67.8 -88.2-110.7 167.3 43.4 15.6 -1.7 110 112 A P T 3 S+ 0 0 96 0, 0.0 -2,-0.0 0, 0.0 14,-0.0 0.782 128.8 54.1 -47.2 -27.6 46.7 14.9 -3.5 111 113 A D T 3 S+ 0 0 125 4,-0.1 -3,-0.1 5,-0.1 5,-0.0 0.420 77.8 112.1 -89.9 -3.4 45.8 17.7 -6.0 112 114 A H S X> S- 0 0 20 -3,-2.3 4,-2.2 1,-0.1 3,-0.7 -0.492 74.7-126.3 -71.0 137.1 45.2 20.5 -3.5 113 115 A P H 3> S+ 0 0 84 0, 0.0 4,-1.9 0, 0.0 6,-0.2 0.772 106.4 56.7 -61.0 -18.7 48.0 23.1 -3.9 114 116 A R H 34>S+ 0 0 76 2,-0.2 5,-1.9 1,-0.2 8,-0.2 0.854 109.6 41.8 -87.9 -33.5 48.9 22.9 -0.3 115 117 A I H <45S+ 0 0 25 -3,-0.7 3,-0.4 -6,-0.3 -1,-0.2 0.783 112.2 55.8 -83.1 -19.2 49.6 19.2 -0.2 116 118 A Q H <5S+ 0 0 141 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.1 0.910 112.3 43.8 -65.4 -44.2 51.4 19.5 -3.6 117 119 A A T <5S- 0 0 69 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.398 110.9-127.8 -80.4 -1.2 53.7 22.1 -2.0 118 120 A K T 5 - 0 0 185 -3,-0.4 -3,-0.2 1,-0.2 -4,-0.1 0.781 38.9-177.7 58.8 28.2 54.0 19.9 1.2 119 121 A T > < - 0 0 14 -5,-1.9 3,-1.3 -6,-0.2 -1,-0.2 -0.326 31.2-104.0 -56.6 129.7 53.0 22.8 3.4 120 122 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.218 100.5 28.5 -57.6 157.3 53.0 21.8 7.0 121 123 A T T 3 S+ 0 0 16 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.301 96.4 107.7 73.1 -3.4 49.9 21.0 9.0 122 124 A H < + 0 0 14 -3,-1.3 2,-0.3 -8,-0.2 -1,-0.2 -0.932 43.2 160.0-106.7 126.5 48.2 20.0 5.8 123 125 A E - 0 0 13 -2,-0.5 2,-0.5 -3,-0.1 -15,-0.1 -0.979 42.5-112.3-142.0 158.1 47.6 16.2 5.3 124 126 A V - 0 0 63 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.794 45.1-112.3 -92.1 126.6 45.4 13.9 3.3 125 127 A N - 0 0 16 -17,-0.5 2,-0.3 -2,-0.5 -22,-0.1 -0.253 24.6-142.5 -56.9 141.4 42.9 12.0 5.5 126 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.857 21.0-168.8-103.9 150.6 43.3 8.3 6.0 127 129 A W - 0 0 42 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.965 21.8-107.1-140.8 151.7 40.2 6.1 6.2 128 130 A P - 0 0 18 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.211 57.7 -72.7 -72.4 168.9 39.3 2.6 7.1 129 131 A D >> - 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