==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-AUG-08 3E39 . COMPND 2 MOLECULE: PUTATIVE NITROREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO DESULFURICANS SUBSP. . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 347 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14750.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 236 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 15.0 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 . 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 . 20 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 29.7 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 2 0 3 2 3 0 0 0 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 2 0 0 0 2 0 2 2 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 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 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 T 0 0 180 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -42.2 36.0 54.2 -19.3 2 4 A E + 0 0 93 1,-0.1 0, 0.0 5,-0.0 0, 0.0 0.614 360.0 83.1-113.0 -16.0 38.4 57.1 -19.8 3 5 A N > - 0 0 40 1,-0.1 4,-2.5 2,-0.0 5,-0.2 -0.811 52.6-163.8-104.8 113.7 37.0 60.1 -18.0 4 6 A P H > S+ 0 0 56 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.816 90.9 52.0 -63.8 -31.9 37.5 60.5 -14.3 5 7 A V H > S+ 0 0 10 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.949 112.3 45.3 -70.1 -48.1 34.8 63.1 -13.7 6 8 A L H > S+ 0 0 32 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.922 113.2 51.5 -60.1 -39.9 32.2 61.0 -15.5 7 9 A Q H X S+ 0 0 66 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.941 108.9 50.7 -61.2 -44.4 33.4 57.9 -13.5 8 10 A A H X S+ 0 0 6 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.913 108.6 51.9 -60.1 -44.5 33.1 59.8 -10.2 9 11 A I H < S+ 0 0 3 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.919 117.4 38.8 -58.4 -42.1 29.5 60.9 -11.1 10 12 A R H < S+ 0 0 115 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.845 121.1 42.0 -78.9 -34.0 28.5 57.3 -11.9 11 13 A Q H < S+ 0 0 104 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.569 80.5 114.4 -94.3 -14.2 30.5 55.6 -9.1 12 14 A R < - 0 0 6 -4,-2.2 2,-0.3 -5,-0.3 95,-0.1 -0.417 47.7-176.8 -56.7 127.9 29.8 58.0 -6.2 13 15 A R - 0 0 38 -2,-0.2 2,-0.7 93,-0.1 103,-0.6 -0.909 36.5-102.6-128.0 155.2 27.7 56.1 -3.7 14 16 A S B -a 116 0A 27 -2,-0.3 2,-0.5 101,-0.1 142,-0.3 -0.697 41.9-165.8 -72.9 116.2 26.0 56.9 -0.4 15 17 A I + 0 0 13 101,-2.4 132,-0.1 -2,-0.7 140,-0.1 -0.954 17.3 172.5-110.7 125.0 28.4 55.3 2.1 16 18 A R + 0 0 112 -2,-0.5 2,-0.4 1,-0.1 58,-0.1 0.293 58.6 64.7-116.3 2.0 26.9 55.0 5.7 17 19 A R - 0 0 63 136,-0.1 135,-2.7 132,-0.1 136,-0.3 -0.998 62.9-175.2-133.9 135.0 29.6 52.9 7.5 18 20 A Y B -F 151 0B 22 -2,-0.4 2,-0.1 133,-0.3 96,-0.0 -0.871 23.1-117.3-134.7 160.1 33.2 54.2 8.1 19 21 A T - 0 0 51 131,-2.4 131,-0.3 -2,-0.3 133,-0.1 -0.235 39.2-104.3 -84.6 179.4 36.5 53.1 9.5 20 22 A D S S+ 0 0 149 129,-0.1 2,-0.1 -2,-0.1 -1,-0.1 0.376 79.2 127.0 -87.7 7.8 38.1 54.6 12.6 21 23 A E - 0 0 117 129,-0.1 129,-0.6 1,-0.1 -2,-0.1 -0.415 64.7-112.5 -71.3 137.4 40.6 56.5 10.4 22 24 A A - 0 0 79 -2,-0.1 2,-0.6 127,-0.1 -1,-0.1 -0.272 17.3-136.0 -65.8 149.2 40.8 60.3 10.9 23 25 A V - 0 0 3 53,-0.1 -1,-0.1 125,-0.1 5,-0.0 -0.966 31.6-125.3-106.3 117.3 39.5 62.7 8.2 24 26 A S > - 0 0 66 -2,-0.6 4,-2.4 1,-0.1 5,-0.2 -0.136 10.7-119.9 -65.1 156.0 42.1 65.5 7.9 25 27 A D H > S+ 0 0 59 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.847 117.1 55.9 -57.2 -38.4 41.5 69.2 8.1 26 28 A E H > S+ 0 0 94 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.909 105.8 49.3 -64.9 -43.2 42.8 69.4 4.5 27 29 A A H > S+ 0 0 12 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.938 112.9 47.7 -58.2 -47.4 40.2 66.9 3.3 28 30 A V H X S+ 0 0 1 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.925 112.2 50.2 -61.2 -43.3 37.4 68.8 5.1 29 31 A R H X S+ 0 0 86 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.926 110.4 48.7 -59.9 -47.0 38.8 72.1 3.6 30 32 A L H X S+ 0 0 46 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.883 111.8 50.3 -61.4 -38.1 38.9 70.6 0.0 31 33 A I H X S+ 0 0 5 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.941 111.7 46.9 -65.2 -47.1 35.3 69.3 0.5 32 34 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.911 108.9 55.4 -62.7 -40.5 34.1 72.7 1.7 33 35 A E H X S+ 0 0 53 -4,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.861 106.2 51.8 -60.0 -37.9 35.9 74.5 -1.3 34 36 A A H < S+ 0 0 6 -4,-1.7 4,-0.3 -5,-0.2 -1,-0.2 0.921 109.7 51.9 -61.8 -44.4 34.0 72.2 -3.7 35 37 A G H >< S+ 0 0 3 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.922 107.6 47.9 -58.6 -47.9 30.8 73.3 -1.9 36 38 A I H 3< S+ 0 0 10 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.748 106.2 60.8 -70.1 -21.9 31.4 77.1 -2.2 37 39 A W T 3< S+ 0 0 20 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.449 77.2 109.2 -86.6 -1.1 32.2 76.7 -5.9 38 40 A A S < S- 0 0 7 -3,-1.4 63,-0.1 -4,-0.3 7,-0.1 -0.413 80.3-101.7 -62.4 151.5 28.8 75.3 -6.8 39 41 A P - 0 0 14 0, 0.0 2,-0.3 0, 0.0 62,-0.1 -0.313 38.4-172.3 -74.9 161.2 26.8 77.8 -8.8 40 42 A S > - 0 0 21 -3,-0.1 3,-2.0 60,-0.1 54,-0.1 -0.985 36.3 -86.6-147.8 151.4 24.0 80.0 -7.4 41 43 A G G > S+ 0 0 18 -2,-0.3 3,-2.5 1,-0.3 4,-0.2 -0.337 114.5 0.2 -58.2 134.8 21.5 82.4 -8.9 42 44 A L G 3 S- 0 0 124 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.522 115.5 -87.5 64.2 9.7 23.0 85.9 -9.3 43 45 A N G < S+ 0 0 52 -3,-2.0 -1,-0.3 1,-0.1 -2,-0.2 0.856 86.3 148.5 52.3 36.4 26.2 84.5 -7.8 44 46 A N < - 0 0 57 -3,-2.5 -2,-0.1 43,-0.0 -1,-0.1 0.707 43.8-148.8 -69.6 -26.3 24.5 85.4 -4.5 45 47 A Q + 0 0 18 -4,-0.2 43,-0.1 1,-0.1 -5,-0.1 0.948 25.9 173.1 56.0 63.5 26.2 82.5 -2.7 46 48 A P + 0 0 2 0, 0.0 38,-3.0 0, 0.0 2,-0.2 0.549 37.6 108.4 -78.9 -11.3 23.5 81.8 -0.2 47 49 A C E -B 83 0A 12 36,-0.2 2,-0.3 -12,-0.1 36,-0.2 -0.477 43.8-174.7 -77.3 143.5 25.0 78.6 1.3 48 50 A R E -B 82 0A 22 34,-2.4 34,-2.8 -2,-0.2 2,-0.3 -0.937 8.5-152.5-133.0 152.5 26.5 78.5 4.8 49 51 A F E -Bc 81 342A 0 292,-2.3 294,-3.2 -2,-0.3 295,-0.5 -0.938 12.9-169.0-135.1 147.1 28.3 75.6 6.5 50 52 A L E -B 80 0A 4 30,-2.0 30,-3.2 -2,-0.3 2,-0.4 -0.967 16.2-147.6-137.3 120.9 29.0 74.2 9.9 51 53 A V E -B 79 0A 8 -2,-0.4 2,-0.5 293,-0.3 28,-0.2 -0.752 14.3-176.8 -90.9 131.7 31.5 71.5 10.6 52 54 A I E -B 78 0A 0 26,-3.2 26,-2.0 -2,-0.4 2,-0.1 -0.948 10.7-157.2-130.1 106.9 30.9 69.0 13.4 53 55 A R E > -B 77 0A 51 -2,-0.5 3,-2.2 24,-0.2 6,-0.3 -0.408 31.3-106.8 -80.2 162.6 33.5 66.4 14.1 54 56 A A T 3 S+ 0 0 50 22,-2.1 23,-0.1 1,-0.3 5,-0.1 0.797 120.2 54.7 -57.1 -33.9 32.9 63.1 15.9 55 57 A D T 3 S+ 0 0 138 21,-0.3 -1,-0.3 4,-0.1 22,-0.0 0.389 86.6 104.3 -84.1 4.8 34.6 64.3 19.0 56 58 A D S X S- 0 0 28 -3,-2.2 3,-2.3 1,-0.1 4,-0.3 -0.739 72.0-138.8 -89.7 129.2 32.3 67.3 19.2 57 59 A P T >> S+ 0 0 98 0, 0.0 3,-1.4 0, 0.0 4,-0.8 0.740 98.7 74.8 -60.7 -20.8 29.5 67.1 21.8 58 60 A R H 3> S+ 0 0 53 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.644 80.0 73.2 -63.7 -14.2 27.1 68.6 19.2 59 61 A C H <> S+ 0 0 9 -3,-2.3 4,-2.5 -6,-0.3 -1,-0.3 0.831 93.7 53.2 -65.6 -33.5 27.1 65.1 17.5 60 62 A D H <> S+ 0 0 97 -3,-1.4 4,-1.6 -4,-0.3 -1,-0.2 0.866 107.8 50.2 -68.2 -39.3 25.0 63.9 20.4 61 63 A I H < S+ 0 0 53 -4,-0.8 4,-0.4 2,-0.2 3,-0.2 0.938 111.2 48.5 -62.2 -49.5 22.6 66.7 19.8 62 64 A L H >< S+ 0 0 1 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.929 109.9 52.5 -54.0 -46.1 22.5 65.8 16.1 63 65 A A H >< S+ 0 0 9 -4,-2.5 3,-1.0 1,-0.3 -1,-0.2 0.810 103.0 57.6 -63.8 -33.5 21.9 62.1 16.9 64 66 A A T 3< S+ 0 0 75 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.551 106.2 50.9 -74.1 -7.7 19.0 62.9 19.2 65 67 A H T < S+ 0 0 48 -3,-1.6 2,-0.3 -4,-0.4 60,-0.3 0.026 105.2 60.5-121.8 28.0 17.1 64.7 16.3 66 68 A T < - 0 0 19 -3,-1.0 3,-0.4 58,-0.1 56,-0.1 -0.993 65.9-140.7-149.9 146.9 17.3 62.0 13.7 67 69 A R S S+ 0 0 214 -2,-0.3 3,-0.3 1,-0.2 2,-0.2 0.573 101.0 71.8 -78.7 -8.7 16.3 58.4 13.1 68 70 A Y > + 0 0 110 1,-0.2 4,-2.1 2,-0.1 3,-0.3 -0.247 55.7 135.7-101.5 47.9 19.7 58.0 11.4 69 71 A G H > + 0 0 15 -3,-0.4 4,-3.1 1,-0.2 5,-0.2 0.778 64.5 62.1 -64.0 -30.5 21.7 58.1 14.6 70 72 A H H > S+ 0 0 154 -3,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.913 107.8 43.4 -63.4 -42.4 23.9 55.1 13.7 71 73 A I H > S+ 0 0 12 -3,-0.3 4,-1.8 2,-0.2 3,-0.2 0.949 115.2 49.9 -65.6 -48.9 25.2 57.1 10.7 72 74 A V H < S+ 0 0 3 -4,-2.1 -2,-0.2 1,-0.2 3,-0.2 0.920 114.4 42.8 -57.4 -47.7 25.6 60.2 12.7 73 75 A R H < S+ 0 0 150 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.745 115.4 50.2 -74.8 -20.4 27.5 58.5 15.5 74 76 A G H < S+ 0 0 26 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.715 89.8 96.5 -87.4 -23.1 29.7 56.5 13.1 75 77 A A < - 0 0 2 -4,-1.8 74,-0.2 -3,-0.2 3,-0.1 -0.239 62.5-150.0 -66.8 152.8 30.8 59.4 10.9 76 78 A K S S+ 0 0 42 72,-2.6 -22,-2.1 1,-0.4 2,-0.3 0.725 84.1 15.8 -93.3 -29.2 34.1 61.1 11.5 77 79 A V E -BD 53 148A 2 71,-1.8 71,-2.5 -24,-0.2 2,-0.4 -0.995 62.4-164.4-144.2 143.7 32.9 64.5 10.2 78 80 A I E -BD 52 147A 3 -26,-2.0 -26,-3.2 -2,-0.3 2,-0.6 -0.994 7.6-158.2-123.8 130.5 29.5 65.9 9.5 79 81 A I E -BD 51 146A 5 67,-2.6 67,-2.4 -2,-0.4 2,-0.4 -0.960 9.6-152.3-110.5 114.7 29.0 69.1 7.4 80 82 A L E -BD 50 145A 0 -30,-3.2 -30,-2.0 -2,-0.6 2,-0.4 -0.769 10.6-155.1 -85.2 131.5 25.8 70.9 8.1 81 83 A V E +BD 49 144A 0 63,-3.1 62,-2.5 -2,-0.4 63,-1.5 -0.933 18.6 167.8-112.3 133.6 24.5 72.9 5.0 82 84 A F E -BD 48 142A 0 -34,-2.8 -34,-2.4 -2,-0.4 2,-0.5 -0.870 31.8-128.0-135.9 161.3 22.2 75.9 5.3 83 85 A L E -BD 47 141A 0 58,-2.5 58,-2.6 -2,-0.3 2,-0.7 -0.965 27.1-127.7-106.7 136.4 20.9 78.8 3.3 84 86 A D E >> - D 0 140A 8 -38,-3.0 3,-1.0 -2,-0.5 4,-0.5 -0.754 15.8-147.6 -78.7 115.1 21.3 82.2 4.7 85 87 A R G >4 S+ 0 0 97 54,-2.6 3,-0.6 -2,-0.7 -1,-0.2 0.790 95.4 57.3 -59.0 -28.4 17.7 83.6 4.6 86 88 A E G 34 S+ 0 0 151 53,-0.5 -1,-0.2 1,-0.2 54,-0.1 0.813 107.0 48.5 -71.7 -29.2 19.0 87.1 4.0 87 89 A A G <4 S+ 0 0 25 -3,-1.0 -1,-0.2 -41,-0.2 -2,-0.2 0.435 87.8 110.6 -88.9 -3.5 20.9 86.1 0.9 88 90 A X << + 0 0 36 -3,-0.6 3,-0.1 -4,-0.5 -3,-0.0 -0.488 33.6 172.6 -76.7 145.7 18.0 84.1 -0.8 89 91 A Y S S+ 0 0 89 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.519 76.8 11.6-119.8 -17.1 16.3 85.4 -4.0 90 92 A N > - 0 0 52 1,-0.1 4,-2.4 -49,-0.1 -1,-0.4 -0.831 64.2-145.1-164.0 118.9 14.1 82.5 -4.8 91 93 A E H > S+ 0 0 124 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.934 100.1 45.8 -63.5 -46.3 13.4 79.6 -2.5 92 94 A V H > S+ 0 0 44 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.958 117.2 44.5 -56.6 -53.6 13.1 76.9 -5.2 93 95 A K H > S+ 0 0 10 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.804 113.9 49.4 -62.6 -33.1 16.3 78.1 -7.0 94 96 A D H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.854 109.4 51.7 -77.5 -33.6 18.3 78.5 -3.7 95 97 A H H X S+ 0 0 13 -4,-2.6 4,-2.4 -5,-0.3 -2,-0.2 0.923 110.2 50.6 -62.7 -42.0 17.2 75.0 -2.6 96 98 A Q H X S+ 0 0 1 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.930 109.1 50.7 -61.2 -41.1 18.5 73.8 -6.0 97 99 A A H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.893 107.8 52.1 -63.6 -38.3 21.8 75.7 -5.4 98 100 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.905 109.2 51.4 -63.6 -40.1 22.1 74.0 -2.0 99 101 A G H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.899 109.2 49.4 -60.9 -41.3 21.6 70.7 -3.8 100 102 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.893 111.9 48.9 -67.8 -38.4 24.4 71.6 -6.3 101 103 A A H X S+ 0 0 1 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.936 112.2 47.6 -64.6 -47.3 26.6 72.5 -3.3 102 104 A V H X S+ 0 0 1 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.946 111.5 51.7 -59.0 -47.4 25.9 69.2 -1.6 103 105 A Q H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.914 108.2 50.7 -58.7 -44.0 26.5 67.3 -4.8 104 106 A N H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.896 111.1 49.5 -57.7 -42.8 29.9 68.9 -5.3 105 107 A X H X S+ 0 0 1 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.884 110.2 49.4 -65.6 -38.1 30.8 68.0 -1.7 106 108 A L H X S+ 0 0 6 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.892 113.9 46.3 -66.9 -41.2 29.7 64.3 -2.2 107 109 A L H X S+ 0 0 3 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.906 112.8 50.6 -66.1 -41.7 31.8 64.2 -5.5 108 110 A A H X S+ 0 0 0 -4,-2.6 4,-1.5 -5,-0.2 -2,-0.2 0.926 109.9 49.5 -62.4 -44.3 34.7 65.8 -3.7 109 111 A A H <>S+ 0 0 2 -4,-2.7 5,-2.8 1,-0.2 3,-0.4 0.940 112.6 47.6 -59.8 -48.5 34.5 63.3 -0.8 110 112 A H H ><5S+ 0 0 61 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.917 108.9 53.9 -56.0 -46.9 34.5 60.5 -3.4 111 113 A A H 3<5S+ 0 0 17 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.780 106.7 53.1 -58.4 -30.1 37.4 62.0 -5.3 112 114 A L T 3<5S- 0 0 48 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.234 121.5-109.5 -91.1 14.4 39.3 62.0 -1.9 113 115 A Q T < 5S+ 0 0 163 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.764 77.3 134.4 58.9 30.4 38.6 58.3 -1.4 114 116 A L < - 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