==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 27-FEB-09 3GFR . COMPND 2 MOLECULE: FMN-DEPENDENT NADPH-AZOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR N.STAUNIG,K.GRUBER . 673 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27343.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 497 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 99 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 4 0.6 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 . 59 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 230 34.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.8 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 4 1 0 0 2 2 1 0 7 4 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 7 0 8 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 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 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 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 M 0 0 52 0, 0.0 27,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 142.3 25.7 -19.8 30.6 2 4 A L E -ab 28 65A 0 62,-3.1 64,-2.7 25,-0.2 2,-0.5 -0.964 360.0-161.2-120.4 125.6 22.9 -19.0 28.1 3 5 A V E -ab 29 66A 0 25,-3.1 27,-2.6 -2,-0.5 2,-0.5 -0.901 6.9-164.8-104.1 128.9 19.6 -20.8 27.8 4 6 A I E -ab 30 67A 6 62,-2.5 64,-2.4 -2,-0.5 2,-0.6 -0.952 10.3-149.4-117.0 116.8 17.5 -20.5 24.7 5 7 A N E -a 31 0A 1 25,-2.6 27,-1.7 -2,-0.5 64,-0.1 -0.748 9.0-167.6 -80.4 119.0 13.9 -21.5 24.5 6 8 A G + 0 0 0 -2,-0.6 74,-0.6 62,-0.3 73,-0.2 0.510 54.9 98.3 -88.8 -6.3 13.1 -22.7 21.0 7 9 A T - 0 0 1 1,-0.1 26,-0.3 72,-0.1 5,-0.1 -0.723 54.3-161.6 -87.8 129.5 9.3 -22.8 21.2 8 10 A P + 0 0 7 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.585 65.5 101.0 -78.1 -13.2 7.4 -19.8 19.8 9 11 A R > - 0 0 72 1,-0.2 3,-2.0 2,-0.1 6,-0.3 -0.651 63.4-154.4 -81.6 120.7 4.3 -20.9 21.8 10 12 A K T 3 S+ 0 0 91 -2,-0.5 -1,-0.2 367,-0.4 368,-0.1 0.812 101.7 45.9 -58.6 -29.6 3.8 -18.9 25.0 11 13 A H T 3 S+ 0 0 107 4,-0.0 -1,-0.3 -3,-0.0 2,-0.1 0.146 90.3 130.3-100.5 17.4 2.0 -22.0 26.3 12 14 A G <> - 0 0 1 -3,-2.0 4,-0.9 1,-0.1 3,-0.3 -0.415 62.3-134.2 -77.6 147.0 4.6 -24.4 25.1 13 15 A R H >> S+ 0 0 89 1,-0.2 4,-1.9 2,-0.2 3,-0.8 0.897 104.6 62.3 -60.7 -42.2 6.1 -27.1 27.2 14 16 A T H 3> S+ 0 0 2 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.841 98.3 56.4 -56.5 -36.1 9.6 -26.3 26.0 15 17 A R H 3> S+ 0 0 63 -3,-0.3 4,-2.4 -6,-0.3 -1,-0.3 0.860 105.0 52.5 -64.0 -37.3 9.3 -22.8 27.6 16 18 A I H S+ 0 0 8 -4,-2.4 5,-2.3 1,-0.2 4,-0.2 0.887 115.1 45.2 -56.3 -44.4 17.7 -20.8 33.7 23 25 A A H ><5S+ 0 0 72 -4,-2.6 3,-1.0 -5,-0.2 -1,-0.2 0.941 113.7 48.1 -66.4 -48.3 16.2 -20.2 37.2 24 26 A L H 3<5S+ 0 0 81 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.879 121.6 34.0 -62.5 -40.7 17.8 -23.1 38.9 25 27 A Y T 3<5S- 0 0 63 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.161 106.7-119.5-105.7 17.9 21.3 -22.5 37.5 26 28 A H T < 5 + 0 0 173 -3,-1.0 -3,-0.2 -4,-0.2 2,-0.2 0.900 60.6 153.9 47.2 54.3 21.1 -18.7 37.5 27 29 A T < - 0 0 26 -5,-2.3 -25,-0.2 -6,-0.2 2,-0.2 -0.547 48.5 -93.2-107.2 172.0 21.7 -18.5 33.7 28 30 A D E -a 2 0A 59 -27,-2.8 -25,-3.1 -2,-0.2 2,-0.4 -0.522 40.4-149.6 -80.3 153.4 20.8 -16.0 31.0 29 31 A L E -a 3 0A 54 -27,-0.2 2,-0.5 -2,-0.2 -25,-0.2 -0.978 21.2-176.1-136.0 124.9 17.5 -16.6 29.1 30 32 A I E -a 4 0A 0 -27,-2.6 -25,-2.6 -2,-0.4 2,-0.7 -0.980 15.9-165.6-110.9 117.6 16.4 -15.9 25.5 31 33 A D E >> -a 5 0A 18 -2,-0.5 4,-3.5 -27,-0.2 3,-2.2 -0.898 10.4-161.3-109.5 108.3 12.7 -16.9 25.2 32 34 A L T 34 S+ 0 0 14 -27,-1.7 5,-0.2 -2,-0.7 -1,-0.1 0.597 90.5 64.0 -69.6 -10.5 11.6 -17.0 21.5 33 35 A S T 34 S+ 0 0 5 -26,-0.3 -1,-0.3 -24,-0.2 -23,-0.2 0.654 121.2 23.5 -80.1 -16.5 7.9 -16.8 22.5 34 36 A E T <4 S+ 0 0 110 -3,-2.2 2,-1.5 1,-0.1 -2,-0.2 0.618 113.2 70.4-114.3 -30.2 8.8 -13.3 23.8 35 37 A F S < S- 0 0 12 -4,-3.5 2,-0.5 16,-0.0 -1,-0.1 -0.501 75.4-171.5 -90.8 64.3 11.9 -12.6 21.7 36 38 A V - 0 0 104 -2,-1.5 15,-0.1 -3,-0.1 -3,-0.1 -0.455 4.2-176.2 -70.5 115.5 10.0 -12.2 18.5 37 39 A L - 0 0 12 -2,-0.5 338,-0.2 -5,-0.2 2,-0.1 -0.690 27.2-110.3-101.7 159.2 12.3 -11.9 15.5 38 40 A P - 0 0 48 0, 0.0 2,-0.4 0, 0.0 3,-0.1 -0.477 47.3 -85.7 -78.7 162.3 11.2 -11.3 11.9 39 41 A V - 0 0 24 334,-0.3 40,-0.0 -2,-0.1 44,-0.0 -0.581 55.6-105.5 -66.8 124.0 11.6 -14.0 9.3 40 42 A F + 0 0 35 -2,-0.4 -1,-0.1 1,-0.1 375,-0.1 -0.166 46.4 167.8 -47.5 140.5 15.2 -13.8 8.0 41 43 A N - 0 0 51 2,-0.2 305,-0.4 -3,-0.1 -1,-0.1 0.287 49.0-115.4-142.5 7.4 15.4 -12.4 4.5 42 44 A G + 0 0 26 1,-0.2 2,-0.2 303,-0.1 -2,-0.1 0.450 68.3 138.9 73.3 -0.3 19.1 -11.6 4.0 43 45 A E > - 0 0 66 1,-0.1 3,-1.3 3,-0.0 4,-0.4 -0.552 59.7-130.7 -79.2 142.9 18.5 -7.9 3.8 44 46 A A G > S+ 0 0 74 1,-0.3 3,-1.2 -2,-0.2 4,-0.3 0.780 101.5 73.7 -62.1 -28.8 21.0 -5.6 5.5 45 47 A E G > S+ 0 0 137 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.824 90.9 58.1 -53.9 -33.6 18.1 -3.7 7.1 46 48 A Q G X S+ 0 0 15 -3,-1.3 3,-1.4 1,-0.3 -1,-0.3 0.775 92.3 66.0 -71.4 -27.6 17.6 -6.7 9.5 47 49 A S G < S+ 0 0 56 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.503 100.3 53.6 -73.8 -2.5 21.2 -6.5 10.8 48 50 A E G < S+ 0 0 151 -3,-1.1 2,-0.3 -4,-0.3 -1,-0.3 0.345 78.9 113.2-113.0 2.1 20.3 -3.2 12.4 49 51 A L S <> S- 0 0 75 -3,-1.4 4,-2.4 1,-0.1 5,-0.2 -0.609 71.9-130.8 -70.8 132.9 17.2 -4.4 14.2 50 52 A L H > S+ 0 0 141 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.889 105.0 52.7 -53.0 -45.4 17.9 -4.2 18.0 51 53 A K H > S+ 0 0 91 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.892 110.9 45.9 -60.9 -42.9 16.7 -7.7 18.6 52 54 A V H > S+ 0 0 0 -6,-0.2 4,-1.9 -3,-0.2 -1,-0.2 0.912 114.2 48.7 -65.7 -42.8 18.9 -9.2 15.9 53 55 A Q H X S+ 0 0 99 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.857 112.6 49.5 -64.4 -36.0 21.9 -7.2 17.2 54 56 A E H X S+ 0 0 65 -4,-2.6 4,-2.6 -5,-0.2 5,-0.3 0.896 106.4 54.9 -70.2 -42.6 21.0 -8.3 20.8 55 57 A L H X S+ 0 0 4 -4,-2.5 4,-2.0 1,-0.2 5,-0.2 0.922 110.7 46.1 -55.7 -46.6 20.8 -12.0 19.7 56 58 A K H X S+ 0 0 55 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.914 113.0 49.4 -63.6 -45.3 24.4 -11.8 18.3 57 59 A Q H X S+ 0 0 123 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.910 114.2 43.7 -60.8 -45.9 25.8 -10.0 21.3 58 60 A R H X S+ 0 0 41 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.835 114.5 48.2 -75.5 -33.6 24.3 -12.4 23.9 59 61 A V H < S+ 0 0 0 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.910 113.1 47.8 -71.7 -43.0 25.2 -15.6 22.0 60 62 A T H < S+ 0 0 73 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.847 113.6 50.0 -61.8 -34.3 28.8 -14.4 21.4 61 63 A K H < S+ 0 0 147 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.738 87.1 100.4 -80.9 -25.1 29.0 -13.4 25.1 62 64 A A < - 0 0 10 -4,-1.2 3,-0.1 -3,-0.2 -3,-0.0 -0.399 59.2-155.6 -65.6 134.4 27.8 -16.7 26.5 63 65 A D S S+ 0 0 101 1,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.612 83.7 6.4 -82.1 -13.3 30.5 -19.1 27.7 64 66 A A S S- 0 0 0 31,-0.1 -62,-3.1 2,-0.0 2,-0.4 -0.948 70.6-146.4-167.2 146.1 28.1 -22.0 27.2 65 67 A I E -bc 2 97A 0 31,-2.8 33,-2.7 -2,-0.3 2,-0.7 -0.974 5.9-157.5-130.8 127.3 24.7 -22.5 25.6 66 68 A V E -bc 3 98A 0 -64,-2.7 -62,-2.5 -2,-0.4 2,-0.7 -0.900 21.2-156.7 -96.0 114.2 21.8 -24.8 26.4 67 69 A L E -bc 4 99A 0 31,-3.4 33,-2.3 -2,-0.7 2,-0.3 -0.830 12.0-175.1 -99.0 111.6 19.7 -25.1 23.2 68 70 A L E + c 0 100A 0 -64,-2.4 -62,-0.3 -2,-0.7 33,-0.2 -0.815 9.8 159.6-104.3 148.1 16.1 -26.1 23.8 69 71 A S E - c 0 101A 0 31,-1.6 33,-1.9 -2,-0.3 2,-0.1 -0.947 34.4-125.0-160.9 142.4 13.5 -26.8 21.1 70 72 A P E - c 0 102A 7 0, 0.0 2,-0.9 0, 0.0 7,-0.4 -0.446 38.2-107.8 -74.9 162.2 10.3 -28.7 20.6 71 73 A E - 0 0 36 31,-2.0 2,-0.6 5,-0.1 33,-0.2 -0.858 39.2-178.7 -94.1 106.3 10.1 -31.3 17.9 72 74 A Y S S- 0 0 37 3,-2.5 3,-0.3 -2,-0.9 386,-0.1 -0.930 73.4 -22.4-103.8 114.7 7.9 -29.9 15.1 73 75 A H S S- 0 0 42 -2,-0.6 385,-0.3 1,-0.2 386,-0.2 0.924 126.6 -51.0 52.3 51.3 7.5 -32.4 12.3 74 76 A S S S+ 0 0 24 384,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.838 125.6 77.2 57.1 38.0 10.6 -34.3 13.2 75 77 A G S S- 0 0 0 -3,-0.3 -3,-2.5 380,-0.1 37,-0.3 -0.973 89.1 -77.3-160.6 169.2 12.8 -31.2 13.3 76 78 A M - 0 0 0 -2,-0.3 -5,-0.1 36,-0.3 -7,-0.1 -0.234 67.1 -78.4 -65.2 164.3 13.7 -28.2 15.4 77 79 A S > - 0 0 0 -7,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.298 28.0-130.5 -63.1 147.5 11.2 -25.3 15.5 78 80 A G H > S+ 0 0 0 339,-0.3 4,-2.9 2,-0.2 340,-0.3 0.842 110.3 62.9 -63.3 -32.8 11.2 -23.0 12.5 79 81 A A H > S+ 0 0 8 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.942 108.9 37.6 -55.7 -51.2 11.3 -20.3 15.2 80 82 A L H > S+ 0 0 1 -74,-0.6 4,-2.5 2,-0.2 5,-0.2 0.931 116.9 50.4 -69.2 -46.5 14.7 -21.5 16.4 81 83 A K H X S+ 0 0 1 -4,-2.5 4,-1.3 1,-0.2 333,-0.3 0.871 110.0 52.1 -60.5 -36.6 16.1 -22.3 13.0 82 84 A N H X S+ 0 0 3 -4,-2.9 4,-0.6 332,-0.3 -1,-0.2 0.914 108.9 50.2 -63.5 -43.0 15.0 -18.9 11.8 83 85 A A H >< S+ 0 0 3 -4,-1.8 3,-1.2 1,-0.2 4,-0.5 0.914 109.5 50.5 -60.5 -44.8 16.9 -17.3 14.7 84 86 A L H >< S+ 0 0 4 -4,-2.5 3,-0.9 1,-0.3 -1,-0.2 0.781 98.7 67.4 -65.2 -27.2 20.0 -19.3 13.9 85 87 A D H 3< S+ 0 0 10 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.726 96.0 55.6 -66.9 -21.8 19.8 -18.2 10.3 86 88 A F T << S+ 0 0 19 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.714 108.5 61.4 -76.5 -22.8 20.6 -14.7 11.5 87 89 A L < - 0 0 7 -3,-0.9 2,-0.3 -4,-0.5 -31,-0.0 -0.328 62.6-176.6-101.5-180.0 23.8 -16.0 13.1 88 90 A S >> - 0 0 47 -2,-0.1 3,-1.9 35,-0.1 4,-1.6 -0.885 53.2 -67.9-158.2-173.6 26.9 -17.7 11.9 89 91 A S H 3> S+ 0 0 45 1,-0.3 4,-2.2 -2,-0.3 34,-0.1 0.719 117.8 80.4 -61.1 -18.9 30.2 -19.4 13.0 90 92 A E H 34 S+ 0 0 147 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.851 108.4 22.8 -54.0 -36.5 31.1 -15.8 14.0 91 93 A Q H <4 S+ 0 0 18 -3,-1.9 -2,-0.2 1,-0.1 -1,-0.2 0.727 130.0 42.8-102.2 -27.9 29.1 -16.4 17.2 92 94 A F H >< S+ 0 0 1 -4,-1.6 3,-2.3 31,-0.2 34,-0.3 0.525 74.4 127.2-101.4 -8.0 29.0 -20.2 17.5 93 95 A K T 3< S- 0 0 108 -4,-2.2 32,-0.2 1,-0.3 31,-0.1 -0.313 92.2 -8.2 -59.6 125.3 32.6 -21.2 16.7 94 96 A Y T 3 S+ 0 0 162 30,-2.8 -1,-0.3 1,-0.2 31,-0.2 0.607 97.1 154.3 64.0 13.6 34.1 -23.3 19.5 95 97 A K < - 0 0 21 -3,-2.3 31,-2.2 29,-0.3 2,-0.4 -0.596 48.0-125.0 -77.2 124.5 31.0 -22.6 21.6 96 98 A P E - d 0 126A 16 0, 0.0 -31,-2.8 0, 0.0 2,-0.4 -0.577 39.9-178.9 -67.0 122.0 30.1 -25.3 24.2 97 99 A V E -cd 65 127A 0 29,-3.0 31,-2.1 -2,-0.4 2,-0.4 -0.987 19.3-162.8-134.3 134.7 26.5 -26.3 23.4 98 100 A A E -c 66 0A 0 -33,-2.7 -31,-3.4 -2,-0.4 2,-0.4 -0.922 16.2-140.3-115.7 143.1 24.1 -28.7 25.0 99 101 A L E +cd 67 131A 0 31,-0.6 33,-2.0 -2,-0.4 2,-0.4 -0.855 21.3 171.2-111.4 135.7 20.9 -30.0 23.3 100 102 A L E -cd 68 132A 0 -33,-2.3 -31,-1.6 -2,-0.4 2,-0.4 -0.991 9.0-169.0-139.8 130.5 17.4 -30.6 24.7 101 103 A A E -cd 69 133A 0 31,-3.0 33,-3.6 -2,-0.4 2,-0.6 -0.954 11.5-150.6-122.2 141.1 14.3 -31.5 22.8 102 104 A V E -cd 70 134A 9 -33,-1.9 -31,-2.0 -2,-0.4 2,-0.2 -0.938 23.0-176.6-111.3 115.4 10.7 -31.6 23.9 103 105 A A - 0 0 5 31,-2.6 3,-0.1 -2,-0.6 -31,-0.1 -0.642 37.3-119.0-111.2 166.2 8.5 -34.1 22.1 104 106 A G S S- 0 0 69 1,-0.2 2,-0.3 -33,-0.2 31,-0.1 0.527 75.2 -78.5 -80.8 -6.9 4.8 -35.1 22.2 105 107 A G S > S+ 0 0 28 29,-0.1 3,-2.0 1,-0.1 -1,-0.2 -0.884 92.0 56.5 142.3-171.8 5.5 -38.6 23.2 106 108 A G T 3 S- 0 0 63 -2,-0.3 -3,-0.1 1,-0.2 -1,-0.1 -0.183 118.3 -22.5 53.4-131.9 6.7 -42.0 22.0 107 109 A K T > S+ 0 0 144 2,-0.0 3,-0.7 228,-0.0 -1,-0.2 0.092 100.8 130.1 -99.7 21.5 10.1 -42.0 20.2 108 110 A G T < + 0 0 17 -3,-2.0 -5,-0.2 1,-0.2 -7,-0.1 -0.317 44.3 54.0 -72.2 157.9 9.9 -38.3 19.3 109 111 A G T 3> S+ 0 0 0 -7,-0.1 4,-2.5 24,-0.1 -1,-0.2 -0.137 80.7 87.6 113.7 -37.1 12.7 -35.9 20.0 110 112 A I H <> S+ 0 0 62 -3,-0.7 4,-2.9 2,-0.2 5,-0.2 0.931 89.2 49.3 -61.7 -49.1 15.7 -37.7 18.3 111 113 A N H > S+ 0 0 33 1,-0.2 4,-2.5 2,-0.2 -35,-0.2 0.918 113.2 47.1 -58.0 -45.6 15.1 -36.1 14.9 112 114 A A H > S+ 0 0 0 -37,-0.3 4,-2.5 2,-0.2 -36,-0.3 0.917 111.9 51.9 -61.4 -44.0 14.8 -32.6 16.4 113 115 A L H X S+ 0 0 2 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.943 111.7 45.0 -57.3 -51.1 18.0 -33.3 18.5 114 116 A N H X S+ 0 0 27 -4,-2.9 4,-3.4 2,-0.2 5,-0.2 0.899 110.1 55.5 -61.5 -42.0 20.0 -34.4 15.4 115 117 A N H X S+ 0 0 12 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.945 111.2 44.4 -53.0 -51.9 18.7 -31.5 13.4 116 118 A M H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.887 114.2 49.6 -60.9 -42.7 20.0 -29.1 16.1 117 119 A R H X S+ 0 0 9 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.937 111.0 48.9 -63.9 -47.6 23.3 -31.0 16.4 118 120 A T H X S+ 0 0 16 -4,-3.4 4,-1.5 1,-0.2 -2,-0.2 0.918 114.7 45.4 -57.1 -45.7 23.8 -30.9 12.6 119 121 A V H X S+ 0 0 0 -4,-2.4 4,-1.0 -5,-0.2 -1,-0.2 0.867 110.7 53.2 -68.4 -38.0 23.1 -27.2 12.4 120 122 A M H <>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 3,-0.4 0.873 110.1 48.1 -64.4 -37.6 25.3 -26.5 15.4 121 123 A R H ><5S+ 0 0 63 -4,-2.3 3,-1.8 3,-0.2 -1,-0.2 0.814 101.7 65.0 -70.7 -30.3 28.1 -28.3 13.8 122 124 A G H 3<5S+ 0 0 26 -4,-1.5 -1,-0.2 287,-0.3 -2,-0.2 0.811 107.3 41.6 -61.0 -30.7 27.4 -26.3 10.6 123 125 A V T 3<5S- 0 0 4 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.169 122.8-108.6-101.9 15.4 28.4 -23.2 12.5 124 126 A Y T < 5 + 0 0 151 -3,-1.8 -30,-2.8 1,-0.2 -29,-0.3 0.846 62.2 158.6 64.5 38.9 31.3 -25.0 14.2 125 127 A A < - 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