==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 20-FEB-08 3CAS . COMPND 2 MOLECULE: 3-OXO-5-BETA-STEROID 4-DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR F FAUCHER,L CANTIN,R BRETON . 650 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28292.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 417 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 3.7 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 . 4 0.6 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 . 29 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 177 27.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.5 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 0 0 1 0 5 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 6 2 2 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 PARALLEL BRIDGES PER LADDER . 8 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 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 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 2 A D 0 0 193 0, 0.0 2,-0.6 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -71.3 8.7 46.4 16.6 2 3 A L + 0 0 34 5,-0.1 2,-0.3 284,-0.0 5,-0.2 -0.886 360.0 150.3-104.2 122.8 5.5 44.6 17.5 3 4 A S - 0 0 52 3,-1.7 284,-0.1 -2,-0.6 3,-0.0 -0.912 58.4-103.5-140.9 166.3 2.5 45.1 15.3 4 5 A A S S+ 0 0 52 -2,-0.3 3,-0.2 1,-0.2 -1,-0.1 0.903 122.7 44.5 -58.6 -40.8 -0.5 43.0 14.3 5 6 A A S S+ 0 0 102 1,-0.2 2,-0.4 -3,-0.0 -1,-0.2 0.791 126.2 25.7 -75.0 -30.5 1.1 42.2 10.9 6 7 A S + 0 0 78 1,-0.1 -3,-1.7 12,-0.0 -1,-0.2 -0.864 64.7 136.4-141.6 104.3 4.6 41.4 12.3 7 8 A H + 0 0 11 -2,-0.4 12,-2.7 -3,-0.2 2,-0.4 -0.052 25.1 135.1-139.9 39.2 5.2 40.2 15.8 8 9 A R E -A 18 0A 89 10,-0.2 -2,-0.0 11,-0.1 8,-0.0 -0.739 34.1-159.5 -92.7 134.3 7.7 37.4 15.8 9 10 A I E -A 17 0A 27 8,-2.5 8,-2.4 -2,-0.4 -2,-0.0 -0.859 27.1 -94.2-111.9 150.0 10.6 37.3 18.4 10 11 A P E -A 16 0A 104 0, 0.0 2,-0.3 0, 0.0 6,-0.2 -0.238 26.2-155.3 -64.9 143.7 13.9 35.4 18.1 11 12 A L > - 0 0 11 4,-2.6 3,-1.9 202,-0.0 202,-0.1 -0.872 30.7-114.0-113.6 149.4 14.6 31.9 19.4 12 13 A S T 3 S+ 0 0 53 200,-0.6 201,-0.1 -2,-0.3 175,-0.1 0.673 111.0 62.1 -59.2 -19.7 18.2 30.9 20.2 13 14 A D T 3 S- 0 0 53 174,-0.1 -1,-0.3 173,-0.0 3,-0.1 0.378 123.5 -95.3 -90.0 5.7 18.3 28.2 17.5 14 15 A G S < S+ 0 0 76 -3,-1.9 -2,-0.1 1,-0.4 2,-0.1 0.321 93.7 107.4 101.3 -8.5 17.7 30.7 14.6 15 16 A N - 0 0 45 148,-0.1 -4,-2.6 -5,-0.0 -1,-0.4 -0.276 57.1-138.7 -91.7-179.3 14.0 30.2 14.5 16 17 A S E -A 10 0A 33 -6,-0.2 -8,-0.1 -3,-0.1 -4,-0.0 -0.951 5.8-150.8-140.9 160.9 11.3 32.7 15.6 17 18 A I E -A 9 0A 1 -8,-2.4 -8,-2.5 -2,-0.3 2,-0.2 -0.997 26.5-111.4-138.4 134.4 7.9 32.6 17.4 18 19 A P E -A 8 0A 1 0, 0.0 -10,-0.2 0, 0.0 30,-0.0 -0.457 28.5-133.0 -62.7 128.7 4.8 34.8 17.3 19 20 A I S S+ 0 0 1 -12,-2.7 250,-2.4 -2,-0.2 2,-0.4 0.585 90.1 44.3 -62.8 -10.3 4.6 36.7 20.6 20 21 A I B +b 269 0B 0 248,-0.2 29,-0.5 -13,-0.2 30,-0.3 -1.000 68.2 170.4-136.1 136.2 0.9 35.8 20.9 21 22 A G - 0 0 0 248,-2.6 2,-0.6 -2,-0.4 30,-0.2 -0.870 36.6-103.3-135.9 170.7 -0.8 32.5 20.3 22 23 A L E -c 51 0B 0 28,-2.1 30,-2.4 -2,-0.3 250,-0.2 -0.873 31.7-142.5 -99.6 118.2 -4.2 30.8 20.7 23 24 A G E -cd 52 272B 5 248,-2.0 250,-0.7 -2,-0.6 30,-0.1 -0.518 12.2-165.9 -75.1 149.1 -4.4 28.4 23.6 24 25 A T + 0 0 1 28,-0.9 2,-0.3 -2,-0.2 30,-0.1 0.232 38.3 124.4-125.7 16.9 -6.5 25.3 23.0 25 26 A Y + 0 0 92 28,-0.1 2,-0.3 27,-0.1 33,-0.1 -0.613 27.6 160.0 -78.2 140.2 -7.2 23.5 26.2 26 27 A S - 0 0 16 -2,-0.3 5,-0.1 31,-0.2 10,-0.0 -0.924 52.0 -90.5-158.2 131.6 -10.9 22.9 26.9 27 28 A E > - 0 0 65 -2,-0.3 4,-0.9 1,-0.1 3,-0.3 -0.234 35.7-149.5 -48.7 113.5 -12.6 20.4 29.2 28 29 A P T >4 S+ 0 0 44 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.894 89.6 55.1 -51.1 -52.4 -13.2 17.3 27.0 29 30 A K T 34 S+ 0 0 193 1,-0.2 -2,-0.1 3,-0.0 0, 0.0 0.856 120.0 28.5 -53.4 -43.8 -16.3 16.1 28.8 30 31 A S T 34 S+ 0 0 74 -3,-0.3 -1,-0.2 2,-0.1 -3,-0.1 0.314 96.5 99.7-106.0 7.7 -18.3 19.4 28.4 31 32 A T S << S- 0 0 29 -4,-0.9 3,-0.1 -3,-0.8 5,-0.1 -0.847 72.6-123.2-100.4 121.8 -16.8 20.9 25.2 32 33 A P > - 0 0 93 0, 0.0 3,-1.6 0, 0.0 4,-0.3 -0.288 32.8-102.0 -61.3 142.3 -18.8 20.5 22.0 33 34 A K T 3 S+ 0 0 183 1,-0.2 26,-0.0 2,-0.1 0, 0.0 -0.372 107.2 26.5 -61.9 140.1 -17.1 18.7 19.1 34 35 A G T 3> S+ 0 0 27 -3,-0.1 4,-2.6 -2,-0.0 -1,-0.2 0.202 87.1 108.0 91.8 -16.6 -15.9 21.2 16.5 35 36 A A H <> S+ 0 0 22 -3,-1.6 4,-2.0 2,-0.2 -2,-0.1 0.873 81.9 46.6 -62.3 -38.1 -15.6 24.2 18.9 36 37 A C H > S+ 0 0 2 -4,-0.3 4,-2.7 2,-0.2 5,-0.2 0.967 111.9 49.2 -68.8 -51.9 -11.8 24.0 18.8 37 38 A A H > S+ 0 0 8 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.937 112.7 48.4 -51.7 -51.9 -11.6 23.7 15.0 38 39 A T H X S+ 0 0 78 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.922 112.3 49.4 -55.1 -47.2 -14.0 26.7 14.6 39 40 A S H X S+ 0 0 4 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.899 108.1 51.8 -61.9 -44.0 -12.0 28.8 17.1 40 41 A V H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.924 111.1 48.6 -60.3 -43.4 -8.6 28.1 15.4 41 42 A K H X S+ 0 0 53 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.890 110.4 50.8 -64.1 -39.2 -10.0 29.2 12.1 42 43 A V H X S+ 0 0 31 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.901 110.2 51.5 -64.8 -38.2 -11.5 32.3 13.6 43 44 A A H X>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 4,-1.7 0.904 109.4 47.9 -64.7 -44.4 -8.1 33.1 15.2 44 45 A I H <5S+ 0 0 0 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.909 112.2 49.3 -65.2 -40.4 -6.1 32.7 11.9 45 46 A D H <5S+ 0 0 83 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.895 110.4 53.5 -62.8 -38.1 -8.7 34.9 10.1 46 47 A T H <5S- 0 0 41 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.792 130.1 -92.2 -66.5 -32.3 -8.2 37.4 13.0 47 48 A G T <5S+ 0 0 16 -4,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.292 76.6 139.1 137.0 -10.8 -4.4 37.5 12.6 48 49 A Y < + 0 0 0 -5,-2.5 -1,-0.3 -6,-0.1 -27,-0.1 -0.384 20.8 175.8 -64.5 141.0 -3.0 34.8 14.9 49 50 A R + 0 0 55 -29,-0.5 33,-2.4 1,-0.1 2,-0.4 0.210 60.2 71.6-129.1 10.7 -0.2 32.8 13.5 50 51 A H E - e 0 82B 2 -30,-0.3 -28,-2.1 31,-0.2 2,-0.4 -0.995 55.1-175.8-132.4 133.1 0.7 30.7 16.5 51 52 A I E -ce 22 83B 0 31,-2.6 33,-2.2 -2,-0.4 2,-0.5 -0.997 10.4-155.0-130.2 131.6 -1.4 27.9 18.0 52 53 A D E +ce 23 84B 5 -30,-2.4 -28,-0.9 -2,-0.4 2,-0.2 -0.930 30.4 142.5-110.3 126.6 -0.6 26.0 21.3 53 54 A G - 0 0 0 31,-2.4 2,-0.3 -2,-0.5 3,-0.1 -0.823 29.9-151.0-146.6-174.1 -1.9 22.4 21.8 54 55 A A > > - 0 0 0 -2,-0.2 3,-1.9 31,-0.2 5,-0.5 -0.947 29.1-122.6-165.4 142.6 -1.3 19.0 23.1 55 56 A Y G > 5S+ 0 0 87 31,-0.5 3,-1.8 -2,-0.3 5,-0.3 0.895 112.1 59.6 -55.4 -38.8 -2.3 15.4 22.3 56 57 A I G 3 5S+ 0 0 17 1,-0.3 -1,-0.3 30,-0.2 74,-0.1 0.575 87.2 72.8 -70.3 -6.8 -3.7 15.0 25.9 57 58 A Y G < 5S- 0 0 38 -3,-1.9 -1,-0.3 -30,-0.1 -31,-0.2 0.644 99.8-136.6 -77.9 -13.4 -6.1 17.9 25.3 58 59 A Q T < 5S+ 0 0 126 -3,-1.8 -2,-0.1 -4,-0.4 -3,-0.1 0.590 86.1 79.1 69.6 14.7 -8.0 15.4 23.1 59 60 A N >>< + 0 0 11 -5,-0.5 4,-1.4 2,-0.1 3,-0.8 0.139 46.9 117.4-134.9 18.1 -8.6 17.9 20.3 60 61 A E H 3> S+ 0 0 3 -5,-0.3 4,-1.8 -6,-0.3 5,-0.1 0.806 74.9 58.9 -59.9 -28.2 -5.3 18.0 18.5 61 62 A H H 3> S+ 0 0 80 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.864 101.7 54.6 -69.2 -33.4 -7.0 16.6 15.4 62 63 A E H <> S+ 0 0 16 -3,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.870 104.9 53.2 -67.4 -36.0 -9.3 19.7 15.3 63 64 A V H X S+ 0 0 0 -4,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.944 110.5 48.0 -64.0 -43.9 -6.3 22.0 15.4 64 65 A G H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 5,-0.3 0.933 107.9 54.5 -60.1 -47.0 -4.9 20.2 12.4 65 66 A E H X S+ 0 0 83 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.924 111.0 46.0 -50.6 -50.9 -8.3 20.3 10.5 66 67 A A H X S+ 0 0 1 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.894 112.8 48.5 -61.8 -44.6 -8.4 24.1 11.0 67 68 A I H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.903 113.3 47.0 -65.4 -42.1 -4.7 24.7 9.9 68 69 A R H X S+ 0 0 72 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.892 110.2 52.1 -68.4 -39.4 -5.0 22.6 6.8 69 70 A E H X S+ 0 0 87 -4,-2.2 4,-1.6 -5,-0.3 -1,-0.2 0.928 109.9 49.0 -62.9 -44.6 -8.3 24.1 5.7 70 71 A K H X>S+ 0 0 11 -4,-2.0 5,-2.4 2,-0.2 6,-0.9 0.831 112.3 48.3 -65.0 -32.1 -6.8 27.6 6.0 71 72 A I H ><5S+ 0 0 51 -4,-1.5 3,-1.3 2,-0.2 -2,-0.2 0.934 111.0 50.6 -71.4 -44.9 -3.7 26.6 4.0 72 73 A A H 3<5S+ 0 0 88 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.788 107.3 55.6 -61.5 -27.7 -6.0 25.0 1.4 73 74 A E H 3<5S- 0 0 105 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.690 114.6-119.6 -77.5 -19.5 -7.9 28.3 1.3 74 75 A G T <<5S+ 0 0 64 -3,-1.3 -3,-0.2 -4,-0.6 -2,-0.1 0.651 79.1 124.7 87.2 17.1 -4.7 30.2 0.5 75 76 A K S > - 0 0 143 -2,-0.3 3,-2.2 -3,-0.1 4,-0.7 -0.784 37.4-105.4-110.3 158.1 1.3 28.9 4.0 78 79 A R G >4 S+ 0 0 34 -2,-0.3 3,-1.0 1,-0.3 -1,-0.1 0.856 122.7 57.1 -51.5 -36.9 2.5 26.1 6.3 79 80 A E G 34 S+ 0 0 110 1,-0.2 -1,-0.3 3,-0.1 0, 0.0 0.657 98.8 60.2 -70.0 -16.6 5.6 28.3 7.0 80 81 A D G <4 S+ 0 0 41 -3,-2.2 2,-0.4 2,-0.0 -1,-0.2 0.642 95.5 76.2 -84.5 -16.1 3.3 31.1 8.2 81 82 A I << - 0 0 0 -3,-1.0 2,-0.5 -4,-0.7 -31,-0.2 -0.811 62.6-161.0-103.0 137.0 1.9 29.0 11.0 82 83 A F E -e 50 0B 0 -33,-2.4 -31,-2.6 -2,-0.4 2,-0.5 -0.963 11.6-175.5-117.4 116.5 3.6 28.1 14.2 83 84 A Y E -e 51 0B 0 -2,-0.5 32,-1.9 -33,-0.2 31,-1.1 -0.953 9.7-158.3-117.8 130.0 2.3 25.1 16.2 84 85 A C E -ef 52 115B 1 -33,-2.2 -31,-2.4 -2,-0.5 2,-0.3 -0.895 13.1-177.8-107.0 129.1 3.5 23.9 19.6 85 86 A G E - f 0 116B 0 30,-3.2 32,-1.8 -2,-0.5 2,-0.4 -0.769 13.4-136.4-117.8 167.4 3.0 20.3 20.7 86 87 A K E - f 0 117B 5 -2,-0.3 2,-0.7 30,-0.2 -31,-0.5 -0.976 8.2-139.0-135.7 141.9 3.8 18.5 24.0 87 88 A L E - f 0 118B 0 30,-2.9 32,-2.2 -2,-0.4 33,-0.5 -0.843 34.9-139.4 -94.7 110.4 5.3 15.2 25.2 88 89 A W > - 0 0 15 -2,-0.7 3,-2.3 30,-0.2 36,-0.1 -0.219 21.9-102.4 -73.0 158.9 3.3 14.0 28.2 89 90 A A G > S+ 0 0 0 1,-0.3 35,-2.1 2,-0.1 3,-0.8 0.742 118.1 60.8 -47.1 -35.7 4.6 12.4 31.4 90 91 A T G 3 S+ 0 0 5 1,-0.2 37,-0.6 33,-0.2 -1,-0.3 0.331 102.6 55.3 -79.5 10.2 3.5 8.9 30.3 91 92 A N G < + 0 0 13 -3,-2.3 -1,-0.2 35,-0.1 -2,-0.1 -0.017 67.8 108.5-133.6 32.7 5.8 9.1 27.3 92 93 A H < + 0 0 12 -3,-0.8 60,-0.1 32,-0.3 5,-0.1 0.579 40.0 114.5 -88.6 -10.1 9.3 9.9 28.7 93 94 A V S >> S- 0 0 31 1,-0.1 3,-2.9 -3,-0.1 4,-0.8 -0.478 75.2-125.5 -60.8 122.5 10.9 6.5 28.0 94 95 A P H >> S+ 0 0 51 0, 0.0 3,-1.4 0, 0.0 4,-0.5 0.831 107.2 50.6 -36.9 -56.4 13.6 7.5 25.4 95 96 A E H 34 S+ 0 0 150 1,-0.3 -2,-0.1 2,-0.1 -3,-0.0 0.562 107.0 57.9 -65.8 -7.5 12.5 5.0 22.8 96 97 A M H <> S+ 0 0 47 -3,-2.9 4,-2.1 2,-0.1 -1,-0.3 0.622 85.8 80.9 -94.8 -17.5 8.9 6.2 23.1 97 98 A V H S+ 0 0 67 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.894 109.6 51.7 -56.9 -37.8 6.8 7.3 18.2 100 101 A T H X S+ 0 0 9 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.918 111.6 45.4 -64.5 -44.5 4.8 9.7 20.4 101 102 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 3,-0.2 0.926 110.3 54.2 -65.2 -43.0 5.7 12.7 18.2 102 103 A E H X S+ 0 0 62 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.841 104.1 56.3 -59.9 -32.5 4.9 10.7 15.0 103 104 A R H X S+ 0 0 63 -4,-1.6 4,-2.3 -5,-0.2 -1,-0.2 0.911 108.0 47.2 -65.2 -42.3 1.4 9.9 16.5 104 105 A T H X S+ 0 0 0 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.827 108.4 54.9 -67.5 -32.9 0.8 13.7 16.8 105 106 A L H X>S+ 0 0 17 -4,-2.0 5,-1.5 2,-0.2 4,-1.5 0.846 109.3 48.5 -69.1 -31.7 2.0 14.2 13.3 106 107 A R H <5S+ 0 0 164 -4,-1.6 -2,-0.2 2,-0.2 -1,-0.2 0.938 110.4 50.7 -69.9 -48.2 -0.6 11.6 12.1 107 108 A V H <5S+ 0 0 37 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.908 118.1 38.3 -54.2 -47.4 -3.3 13.3 14.1 108 109 A L H <5S- 0 0 0 -4,-2.3 -1,-0.2 2,-0.1 -2,-0.2 0.718 100.5-135.7 -75.9 -25.3 -2.5 16.7 12.6 109 110 A Q T <5 + 0 0 128 -4,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.843 62.7 127.4 67.0 36.3 -1.8 15.2 9.2 110 111 A L < - 0 0 21 -5,-1.5 -1,-0.3 -6,-0.2 -2,-0.1 -0.850 66.9-128.8-122.1 159.1 1.3 17.4 9.0 111 112 A D S S- 0 0 141 -2,-0.3 2,-0.3 1,-0.1 -6,-0.1 0.786 84.9 -6.5 -76.3 -31.3 5.0 16.8 8.3 112 113 A Y - 0 0 41 -7,-0.1 2,-0.3 50,-0.0 50,-0.2 -0.967 60.5-124.9-157.1 166.9 6.5 18.5 11.3 113 114 A V E - g 0 162B 0 48,-1.6 50,-1.8 -2,-0.3 51,-0.2 -0.875 19.4-134.9-115.5 154.2 5.6 20.7 14.3 114 115 A D E S+ 0 0 11 -31,-1.1 50,-1.5 -2,-0.3 2,-0.4 0.843 89.1 17.2 -78.0 -32.9 7.4 24.0 15.0 115 116 A L E -fg 84 164B 4 -32,-1.9 -30,-3.2 48,-0.2 2,-0.4 -0.993 61.1-176.3-143.9 130.6 7.9 23.4 18.7 116 117 A Y E -fg 85 165B 0 48,-1.7 50,-1.8 -2,-0.4 2,-0.3 -0.998 15.6-178.4-127.9 128.3 7.8 20.2 20.7 117 118 A I E -fg 86 166B 0 -32,-1.8 -30,-2.9 -2,-0.4 2,-0.6 -0.942 37.5-107.2-132.4 150.0 8.3 20.4 24.5 118 119 A I E -fg 87 167B 0 48,-1.6 50,-1.6 -2,-0.3 -30,-0.2 -0.644 34.5-148.6 -71.6 116.7 8.5 18.1 27.5 119 120 A E S S- 0 0 10 -32,-2.2 -1,-0.2 -2,-0.6 -31,-0.2 0.848 72.4 -0.6 -58.2 -43.9 5.1 18.8 29.1 120 121 A V - 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0 0 97 -2,-0.1 4,-2.3 -53,-0.1 3,-0.4 -0.574 5.2-178.3-156.1 78.8 15.9 10.8 33.5 146 147 A L H > S+ 0 0 10 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.749 81.0 52.7 -55.3 -31.3 15.7 14.3 32.0 147 148 A C H > S+ 0 0 37 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.892 110.0 46.1 -75.8 -38.8 19.0 13.9 30.1 148 149 A A H > S+ 0 0 26 -3,-0.4 4,-1.4 2,-0.2 -2,-0.2 0.881 115.1 48.3 -69.6 -37.2 18.1 10.6 28.4 149 150 A T H X S+ 0 0 3 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.917 109.6 52.7 -68.1 -41.8 14.7 12.0 27.5 150 151 A W H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.878 105.0 54.6 -62.4 -38.2 16.2 15.2 26.1 151 152 A E H X S+ 0 0 100 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.899 106.6 52.2 -62.4 -37.9 18.6 13.2 23.9 152 153 A A H X S+ 0 0 17 -4,-1.4 4,-1.2 1,-0.2 -1,-0.2 0.874 108.4 50.9 -64.2 -37.6 15.6 11.4 22.5 153 154 A M H X S+ 0 0 0 -4,-1.8 4,-1.4 1,-0.2 3,-0.3 0.898 106.2 54.8 -66.1 -41.4 14.0 14.8 21.7 154 155 A E H X S+ 0 0 13 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.858 103.0 56.2 -61.7 -35.4 17.2 16.0 20.0 155 156 A A H X S+ 0 0 56 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.872 102.3 56.8 -64.2 -35.8 17.0 13.0 17.7 156 157 A C H <>S+ 0 0 1 -4,-1.2 5,-2.0 -3,-0.3 6,-0.6 0.874 107.8 47.4 -63.7 -38.0 13.5 14.1 16.7 157 158 A K H ><5S+ 0 0 49 -4,-1.4 3,-2.3 1,-0.2 -2,-0.2 0.942 108.4 53.9 -68.3 -45.5 14.9 17.4 15.5 158 159 A D H 3<5S+ 0 0 92 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.824 106.1 54.1 -58.0 -30.7 17.8 15.8 13.6 159 160 A A T 3<5S- 0 0 48 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.428 116.3-116.2 -83.4 1.1 15.2 13.7 11.7 160 161 A G T < 5S+ 0 0 49 -3,-2.3 -3,-0.2 2,-0.2 -2,-0.1 0.651 80.9 122.2 75.3 16.2 13.3 16.9 10.7 161 162 A L S - 0 0 7 -2,-0.4 4,-1.7 1,-0.0 5,-0.2 -0.390 38.3 -85.7 -98.0-177.3 12.3 24.9 37.5 172 173 A R H > S+ 0 0 80 153,-1.9 4,-2.4 1,-0.2 5,-0.2 0.910 125.3 49.0 -57.6 -49.0 15.9 26.2 37.6 173 174 A R H > S+ 0 0 103 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.914 111.3 50.4 -58.3 -44.4 17.6 23.0 38.7 174 175 A Q H > S+ 0 0 0 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.833 110.8 50.1 -64.2 -32.9 15.8 21.0 36.1 175 176 A L H >X S+ 0 0 0 -4,-1.7 4,-2.4 1,-0.2 3,-0.7 0.918 109.8 49.3 -70.8 -44.4 16.8 23.5 33.4 176 177 A E H 3X S+ 0 0 56 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.753 100.5 65.2 -68.1 -23.5 20.5 23.4 34.5 177 178 A L H 3< S+ 0 0 72 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.849 111.9 36.1 -65.7 -33.1 20.5 19.6 34.4 178 179 A I H X< S+ 0 0 1 -4,-0.7 3,-1.3 -3,-0.7 -2,-0.2 0.877 114.8 54.8 -84.9 -43.0 19.9 19.9 30.7 179 180 A L H 3< S+ 0 0 27 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.763 113.4 41.7 -63.1 -28.0 22.1 23.0 30.1 180 181 A N T 3< S+ 0 0 121 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.1 0.271 85.9 132.7-102.8 9.2 25.2 21.4 31.7 181 182 A K X - 0 0 18 -3,-1.3 3,-1.5 1,-0.1 2,-0.1 -0.362 64.6-109.9 -63.9 134.6 24.6 18.0 30.1 182 183 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.441 101.9 12.3 -66.0 134.5 27.7 16.4 28.4 183 184 A G T 3 S- 0 0 72 1,-0.2 -2,-0.1 -2,-0.1 -3,-0.0 0.723 84.0-178.5 72.5 20.5 27.4 16.4 24.7 184 185 A L < + 0 0 54 -3,-1.5 -1,-0.2 1,-0.2 3,-0.1 -0.299 9.2 173.7 -53.4 131.7 24.5 18.8 24.6 185 186 A K + 0 0 127 1,-0.3 2,-0.4 0, 0.0 -1,-0.2 0.738 67.0 25.7-111.3 -39.7 23.4 19.3 21.0 186 187 A H S S- 0 0 33 -36,-0.1 -1,-0.3 -22,-0.0 3,-0.1 -0.912 74.8-151.6-132.0 106.3 20.2 21.3 21.1 187 188 A K - 0 0 77 -2,-0.4 -22,-0.3 -3,-0.1 -174,-0.1 -0.377 37.1 -86.8 -74.1 153.1 19.6 23.5 24.1 188 189 A P - 0 0 0 0, 0.0 -22,-0.2 0, 0.0 -1,-0.1 -0.371 35.6-166.4 -59.3 134.1 16.1 24.3 25.3 189 190 A V + 0 0 2 -24,-2.5 25,-2.2 1,-0.2 2,-0.3 0.615 66.6 13.0 -97.9 -16.1 14.8 27.4 23.4 190 191 A S E - i 0 214B 2 -25,-0.4 -23,-2.7 23,-0.2 2,-0.4 -0.998 52.8-150.2-158.7 158.3 11.8 28.0 25.6 191 192 A N E -hi 167 215B 0 23,-1.6 25,-1.6 -2,-0.3 2,-0.7 -0.963 16.3-151.8-135.2 114.1 10.1 27.2 29.0 192 193 A Q E +hi 168 216B 9 -25,-2.3 -23,-2.0 -2,-0.4 2,-0.3 -0.791 34.0 147.3 -90.9 116.2 6.2 27.3 29.2 193 194 A V E - i 0 217B 6 23,-2.0 25,-2.6 -2,-0.7 2,-0.2 -0.901 55.2 -75.9-141.5 168.3 5.0 28.1 32.7 194 195 A E E + i 0 218B 1 -2,-0.3 2,-0.3 23,-0.2 25,-0.2 -0.491 58.9 163.3 -66.9 131.0 2.2 29.9 34.5 195 196 A C + 0 0 1 23,-1.4 5,-0.2 -2,-0.2 27,-0.1 -0.882 8.7 116.5-158.7 126.3 2.8 33.7 34.3 196 197 A H B > S-M 199 0E 0 3,-1.1 3,-1.9 -2,-0.3 25,-0.1 -0.933 75.8 -65.3-168.6 177.5 0.6 36.7 34.8 197 198 A P T 3 S+ 0 0 0 0, 0.0 3,-0.3 0, 0.0 24,-0.0 0.685 130.7 49.5 -53.9 -21.7 0.3 39.8 37.1 198 199 A Y T 3 S+ 0 0 8 1,-0.2 105,-1.9 104,-0.2 107,-1.1 0.590 125.5 27.5 -92.6 -12.3 -0.4 37.7 40.2 199 200 A F B < +M 196 0E 15 -3,-1.9 -3,-1.1 103,-0.2 -1,-0.2 -0.558 69.8 170.7-147.7 75.4 2.6 35.4 39.5 200 201 A T - 0 0 0 -3,-0.3 5,-0.1 -5,-0.2 -1,-0.1 0.523 36.2-136.6 -67.4 -10.6 5.2 37.4 37.6 201 202 A Q > + 0 0 10 -5,-0.1 4,-1.9 3,-0.1 5,-0.3 0.936 34.6 172.5 52.7 54.8 7.9 34.8 37.8 202 203 A P H > S+ 0 0 52 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.903 71.7 36.2 -63.0 -44.4 10.7 37.4 38.6 203 204 A K H > S+ 0 0 66 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.896 118.1 48.9 -78.2 -39.8 13.6 35.0 39.3 204 205 A L H > S+ 0 0 6 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.878 112.0 50.3 -66.4 -37.3 12.8 32.3 36.8 205 206 A L H X S+ 0 0 21 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.954 110.1 49.6 -63.4 -49.7 12.4 34.9 34.0 206 207 A K H X S+ 0 0 91 -4,-1.5 4,-1.8 -5,-0.3 -2,-0.2 0.904 112.2 48.3 -56.3 -44.9 15.7 36.5 34.9 207 208 A F H X S+ 0 0 5 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.950 111.7 48.3 -61.8 -50.9 17.5 33.2 34.8 208 209 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.8 1,-0.2 3,-1.1 0.887 108.4 55.0 -58.0 -40.4 16.0 32.1 31.5 209 210 A Q H ><5S+ 0 0 106 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.905 101.8 58.2 -60.6 -39.8 16.9 35.5 30.0 210 211 A Q H 3<5S+ 0 0 136 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.716 112.8 40.5 -62.3 -20.8 20.5 34.9 31.0 211 212 A H T <<5S- 0 0 54 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.224 116.0-109.6-112.7 13.2 20.5 31.7 28.9 212 213 A D T < 5 + 0 0 107 -3,-1.6 -200,-0.6 1,-0.2 2,-0.5 0.851 68.9 146.3 61.3 36.7 18.5 33.0 25.9 213 214 A I < - 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