==== 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 20-OCT-07 3B3D . COMPND 2 MOLECULE: PUTATIVE MORPHINE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR Y.F.ZHOU,L.F.LI,Y.H.LIANG,X.-D.SU . 837 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33204.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 579 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 104 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 2.6 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 50 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 276 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.6 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 0 0 0 4 4 2 5 3 0 6 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 9 4 3 5 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 . 5 0 3 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 . 3 0 0 0 0 0 0 0 3 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 1 A M 0 0 187 0, 0.0 2,-1.9 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0-175.1 -7.9 33.8 -20.3 2 2 A T + 0 0 10 1,-0.2 3,-0.1 225,-0.2 225,-0.0 -0.443 360.0 128.3 -95.5 70.4 -9.2 35.3 -17.1 3 3 A T S S+ 0 0 15 -2,-1.9 2,-0.3 1,-0.2 -1,-0.2 0.633 70.6 8.9 -98.2 -24.0 -10.7 38.5 -18.2 4 4 A H S > S- 0 0 24 -3,-0.3 3,-2.3 584,-0.1 15,-0.2 -0.980 79.1 -95.0-159.2 162.8 -14.2 38.4 -16.6 5 5 A L T 3 S+ 0 0 0 1,-0.3 15,-0.5 -2,-0.3 41,-0.3 0.732 122.3 47.0 -54.6 -26.1 -16.5 36.4 -14.2 6 6 A Q T 3 S+ 0 0 30 611,-0.1 -1,-0.3 657,-0.1 2,-0.2 0.120 80.6 126.0-111.9 16.2 -18.0 34.4 -17.1 7 7 A A < - 0 0 9 -3,-2.3 12,-2.5 610,-0.1 13,-0.5 -0.568 48.3-148.7 -71.0 141.0 -14.7 33.5 -18.8 8 8 A K E -A 18 0A 79 10,-0.3 2,-0.3 -2,-0.2 -2,-0.1 -0.877 12.5-139.1-119.6 142.2 -14.3 29.8 -19.4 9 9 A A E -A 17 0A 3 8,-3.5 8,-2.8 -2,-0.4 2,-0.7 -0.726 26.9-126.1 -83.6 148.4 -11.5 27.3 -19.5 10 10 A T E -A 16 0A 49 -2,-0.3 6,-0.2 6,-0.2 5,-0.0 -0.905 22.0-145.8 -97.8 117.3 -11.8 24.6 -22.2 11 11 A L > - 0 0 1 4,-3.0 3,-2.5 -2,-0.7 177,-0.1 -0.232 34.7 -94.7 -70.6 167.2 -11.5 21.1 -20.8 12 12 A H T 3 S+ 0 0 45 175,-0.4 -1,-0.1 1,-0.3 448,-0.1 0.726 125.6 53.1 -67.4 -17.0 -9.8 18.4 -22.9 13 13 A N T 3 S- 0 0 8 2,-0.1 450,-0.3 446,-0.1 -1,-0.3 0.268 124.6 -98.4 -97.8 10.5 -13.1 17.2 -24.2 14 14 A G S < S+ 0 0 0 -3,-2.5 2,-0.4 1,-0.3 -2,-0.1 0.461 75.7 143.4 93.0 -0.4 -14.2 20.7 -25.4 15 15 A V - 0 0 4 125,-0.1 -4,-3.0 -5,-0.0 2,-0.6 -0.611 46.0-137.5 -79.4 126.1 -16.4 21.5 -22.4 16 16 A E E -A 10 0A 63 -2,-0.4 -6,-0.2 447,-0.3 -1,-0.0 -0.817 24.9-177.3 -81.8 122.0 -16.2 25.2 -21.4 17 17 A M E -A 9 0A 0 -8,-2.8 -8,-3.5 -2,-0.6 30,-0.1 -0.983 32.2-104.9-119.5 129.3 -16.0 25.5 -17.6 18 18 A P E -A 8 0A 0 0, 0.0 -10,-0.3 0, 0.0 215,-0.1 -0.249 16.5-142.6 -51.1 131.3 -16.0 28.9 -15.8 19 19 A W S S+ 0 0 31 -12,-2.5 214,-2.5 -15,-0.2 2,-0.4 0.742 90.1 46.6 -60.7 -27.8 -12.6 29.9 -14.5 20 20 A F B S+b 233 0B 0 -13,-0.5 26,-0.5 -15,-0.5 2,-0.3 -0.979 71.4 153.1-126.9 127.7 -14.4 31.4 -11.4 21 21 A G - 0 0 0 212,-2.6 2,-0.6 -2,-0.4 27,-0.2 -0.885 41.6 -94.4-144.6 178.3 -17.1 29.8 -9.3 22 22 A L E -c 48 0B 2 25,-2.5 27,-3.0 -2,-0.3 2,-0.5 -0.886 30.7-146.0-102.8 120.5 -18.8 29.5 -5.9 23 23 A G E -cd 49 236B 2 212,-1.7 214,-0.9 -2,-0.6 2,-0.3 -0.728 7.4-150.1 -76.7 125.7 -17.7 26.9 -3.4 24 24 A V - 0 0 6 25,-2.6 2,-0.2 -2,-0.5 212,-0.1 -0.763 20.8-176.7 -95.5 155.1 -20.3 25.5 -1.2 25 25 A F - 0 0 85 -2,-0.3 2,-2.5 25,-0.0 26,-0.1 -0.685 45.9 -52.6-145.5 167.1 -19.2 24.3 2.2 26 26 A Q S S+ 0 0 139 -2,-0.2 2,-0.5 2,-0.0 29,-0.0 -0.408 78.1 157.6 -56.2 75.8 -20.5 22.6 5.3 27 27 A V - 0 0 23 -2,-2.5 3,-0.1 1,-0.0 -2,-0.0 -0.980 52.9-107.1-113.4 121.9 -23.5 24.9 5.8 28 28 A E - 0 0 156 -2,-0.5 3,-0.1 1,-0.1 -2,-0.0 0.213 52.8-117.9 68.4 -88.5 -26.5 24.6 7.5 29 29 A E + 0 0 79 1,-0.2 2,-0.4 27,-0.1 3,-0.3 0.188 66.9 24.6 97.5 139.1 -29.0 24.4 4.7 30 30 A G S > S+ 0 0 25 1,-0.2 4,-3.5 26,-0.1 5,-0.4 -0.627 107.2 34.1 82.9-130.1 -31.9 26.5 3.6 31 31 A S H > S+ 0 0 115 -2,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.720 128.7 27.4 -31.7 -65.6 -32.2 30.2 4.4 32 32 A E H > S+ 0 0 91 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.946 124.7 46.7 -75.7 -52.2 -28.5 31.2 4.2 33 33 A L H > S+ 0 0 3 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.934 112.3 50.7 -39.3 -58.8 -27.3 28.6 1.8 34 34 A V H X S+ 0 0 18 -4,-3.5 4,-2.1 1,-0.2 -2,-0.2 0.918 112.5 46.7 -59.4 -43.4 -30.2 29.1 -0.6 35 35 A N H X S+ 0 0 49 -4,-1.9 4,-3.1 -5,-0.4 -1,-0.2 0.837 108.2 55.6 -66.2 -38.2 -29.7 32.9 -0.6 36 36 A A H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.925 110.5 44.8 -60.3 -47.9 -25.9 32.6 -1.2 37 37 A V H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.926 116.9 45.3 -64.7 -44.6 -26.4 30.5 -4.3 38 38 A K H X S+ 0 0 49 -4,-2.1 4,-2.6 -5,-0.2 5,-0.3 0.948 112.6 51.6 -60.0 -52.1 -29.1 32.8 -5.6 39 39 A T H X S+ 0 0 11 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.883 109.8 48.7 -52.3 -48.9 -27.1 35.9 -4.8 40 40 A A H X>S+ 0 0 0 -4,-2.3 5,-2.8 2,-0.2 4,-1.3 0.880 112.1 48.6 -60.3 -45.1 -24.0 34.6 -6.6 41 41 A I H ><5S+ 0 0 0 -4,-1.9 3,-0.6 3,-0.2 -2,-0.2 0.954 112.0 47.7 -62.8 -49.2 -25.9 33.6 -9.8 42 42 A V H 3<5S+ 0 0 53 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.862 108.8 55.3 -60.1 -38.6 -27.7 37.0 -10.0 43 43 A H H 3<5S- 0 0 23 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.807 133.3 -89.0 -64.1 -32.7 -24.4 38.8 -9.5 44 44 A G T <<5S+ 0 0 1 -4,-1.3 -3,-0.2 -3,-0.6 2,-0.2 0.419 76.8 141.2 136.0 4.6 -23.0 36.9 -12.5 45 45 A Y < - 0 0 0 -5,-2.8 -1,-0.3 -6,-0.1 -24,-0.1 -0.479 21.6-179.5 -69.6 143.3 -21.5 33.6 -11.3 46 46 A R + 0 0 18 -26,-0.5 33,-2.2 -41,-0.3 2,-0.3 0.129 59.9 71.7-133.3 15.0 -22.1 30.7 -13.7 47 47 A S E - e 0 79B 0 31,-0.2 -25,-2.5 -27,-0.2 2,-0.4 -0.994 52.8-178.6-136.1 129.6 -20.3 27.9 -11.8 48 48 A I E -ce 22 80B 0 31,-2.6 33,-2.4 -2,-0.3 2,-0.5 -0.996 9.1-161.5-128.6 126.3 -21.5 26.3 -8.5 49 49 A D E +ce 23 81B 0 -27,-3.0 -25,-2.6 -2,-0.4 2,-0.2 -0.926 21.2 151.9-117.8 122.4 -19.5 23.6 -6.8 50 50 A T - 0 0 0 31,-2.6 2,-0.3 -2,-0.5 -25,-0.0 -0.751 26.4-147.2-132.3-175.1 -20.9 21.2 -4.2 51 51 A A >>> - 0 0 0 -2,-0.2 3,-0.7 31,-0.2 4,-0.6 -0.966 25.4-123.5-154.7 147.7 -20.4 17.7 -2.8 52 52 A A G >45S+ 0 0 22 31,-1.5 3,-0.5 -2,-0.3 5,-0.2 0.806 108.0 67.8 -68.1 -27.5 -22.8 15.1 -1.5 53 53 A I G 345S+ 0 0 73 1,-0.2 -1,-0.2 30,-0.2 31,-0.0 0.750 87.9 68.7 -67.0 -25.9 -20.9 14.9 1.9 54 54 A Y G <45S- 0 0 19 -3,-0.7 -1,-0.2 -30,-0.1 -2,-0.2 0.966 94.3-146.0 -35.4 -64.2 -22.1 18.5 2.5 55 55 A G T <<5S+ 0 0 40 -4,-0.6 -3,-0.1 -3,-0.5 -2,-0.1 0.637 71.5 100.3 84.9 25.2 -25.6 17.1 2.9 56 56 A N >< + 0 0 1 -5,-0.5 4,-2.0 1,-0.1 -26,-0.1 -0.038 28.2 118.9-131.3 36.0 -27.0 20.3 1.3 57 57 A E H > S+ 0 0 2 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.821 77.0 58.4 -71.7 -30.8 -27.7 19.6 -2.3 58 58 A A H > S+ 0 0 52 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.900 107.7 46.4 -62.4 -45.5 -31.4 20.4 -1.8 59 59 A G H > S+ 0 0 5 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.921 113.5 49.2 -58.4 -49.7 -30.5 23.9 -0.6 60 60 A V H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.902 108.3 55.0 -54.7 -44.5 -28.2 24.2 -3.6 61 61 A G H X S+ 0 0 1 -4,-2.6 4,-1.9 43,-0.2 -2,-0.2 0.888 111.5 42.3 -57.9 -46.7 -31.0 23.0 -5.9 62 62 A E H X S+ 0 0 71 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.897 111.9 53.9 -67.2 -44.5 -33.4 25.7 -4.7 63 63 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.879 109.9 49.3 -56.1 -41.5 -30.7 28.4 -4.8 64 64 A I H X S+ 0 0 3 -4,-2.5 4,-3.2 2,-0.2 -2,-0.2 0.925 110.3 53.2 -60.8 -44.7 -30.0 27.4 -8.4 65 65 A R H X S+ 0 0 120 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.927 115.5 35.7 -60.4 -52.8 -33.8 27.6 -9.1 66 66 A E H X S+ 0 0 67 -4,-2.8 4,-2.3 2,-0.2 5,-0.3 0.871 115.3 56.8 -75.2 -30.3 -34.3 31.1 -7.8 67 67 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 5,-0.3 0.978 108.9 48.1 -53.5 -58.4 -30.9 32.2 -9.1 68 68 A I H X>S+ 0 0 33 -4,-3.2 5,-1.8 1,-0.2 4,-1.3 0.891 114.4 44.6 -46.8 -54.1 -32.0 31.1 -12.6 69 69 A E H <5S+ 0 0 161 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.865 115.9 44.6 -66.5 -39.8 -35.3 32.8 -12.6 70 70 A E H <5S+ 0 0 101 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.822 115.5 46.9 -77.2 -29.6 -34.1 36.2 -11.1 71 71 A A H <5S- 0 0 14 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.730 107.3-130.4 -80.4 -19.5 -31.1 36.4 -13.3 72 72 A G T <5 + 0 0 56 -4,-1.3 -3,-0.2 -5,-0.3 2,-0.1 0.841 65.3 121.3 71.8 34.7 -33.4 35.5 -16.3 73 73 A I < - 0 0 35 -5,-1.8 2,-0.3 -6,-0.2 -1,-0.2 -0.366 60.5-104.1-107.6-170.4 -31.0 32.8 -17.6 74 74 A S > - 0 0 52 -2,-0.1 3,-1.6 1,-0.1 4,-0.5 -0.875 26.5-113.0-114.4 157.3 -31.4 29.1 -18.2 75 75 A R G > S+ 0 0 30 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.878 117.6 63.6 -48.1 -35.7 -30.2 26.1 -16.3 76 76 A E G 3 S+ 0 0 116 1,-0.3 -1,-0.3 3,-0.1 -3,-0.0 0.725 89.8 63.4 -69.6 -22.3 -27.9 25.5 -19.3 77 77 A D G < S+ 0 0 66 -3,-1.6 -1,-0.3 2,-0.0 2,-0.3 0.622 96.2 80.8 -71.7 -13.4 -26.0 28.8 -18.8 78 78 A L < - 0 0 3 -3,-1.6 2,-0.5 -4,-0.5 -31,-0.2 -0.681 69.5-145.1-100.9 153.6 -24.8 27.3 -15.5 79 79 A F E -e 47 0B 9 -33,-2.2 -31,-2.6 -2,-0.3 2,-0.4 -0.960 20.2-170.0-115.5 112.1 -22.0 24.9 -14.7 80 80 A I E -e 48 0B 0 -2,-0.5 32,-1.9 -33,-0.2 31,-1.4 -0.871 3.2-170.0-109.7 134.6 -22.8 22.6 -11.8 81 81 A T E +ef 49 112B 0 -33,-2.4 -31,-2.6 -2,-0.4 2,-0.3 -0.975 9.0 169.0-122.4 131.5 -20.3 20.3 -10.0 82 82 A S E - f 0 113B 0 30,-1.6 32,-2.2 -2,-0.4 2,-0.3 -0.822 17.7-143.4-125.0 177.4 -21.0 17.6 -7.5 83 83 A K E - f 0 114B 2 -2,-0.3 -31,-1.5 30,-0.2 2,-0.4 -0.988 15.5-119.7-140.5 142.8 -18.8 14.8 -6.0 84 84 A V E - f 0 115B 0 30,-2.4 32,-2.1 -2,-0.3 33,-0.3 -0.749 35.1-129.8 -78.8 133.1 -19.2 11.2 -4.9 85 85 A W > - 0 0 48 -2,-0.4 3,-2.4 31,-0.1 12,-0.1 -0.518 21.6-107.4 -80.7 150.2 -18.3 10.7 -1.3 86 86 A N G > S+ 0 0 4 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.764 117.0 59.7 -41.2 -44.5 -15.9 7.9 -0.1 87 87 A A G 3 S+ 0 0 74 1,-0.3 -1,-0.3 6,-0.0 6,-0.0 0.652 108.1 48.3 -64.2 -16.0 -18.7 5.8 1.4 88 88 A D G < S+ 0 0 64 -3,-2.4 2,-0.3 6,-0.0 -1,-0.3 0.171 78.7 125.1-115.7 12.1 -20.3 5.6 -2.1 89 89 A L < + 0 0 3 -3,-1.5 2,-0.2 4,-0.1 34,-0.1 -0.607 40.6 78.3 -81.1 139.7 -17.3 4.7 -4.2 90 90 A G S > S- 0 0 8 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.713 88.8 -79.5 138.3 168.6 -17.7 1.5 -6.3 91 91 A Y H > S+ 0 0 50 -2,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.983 124.0 23.5 -69.2 -63.1 -19.4 0.7 -9.5 92 92 A E H > S+ 0 0 133 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.886 122.6 57.7 -69.2 -40.4 -23.1 0.3 -8.6 93 93 A E H > S+ 0 0 106 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.880 108.6 45.3 -59.3 -41.7 -22.7 2.5 -5.5 94 94 A T H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.846 110.8 52.9 -72.9 -35.7 -21.4 5.4 -7.5 95 95 A L H X S+ 0 0 26 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.943 113.0 45.8 -61.7 -46.8 -24.1 5.0 -10.2 96 96 A A H X S+ 0 0 56 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.901 111.3 51.3 -62.3 -44.0 -26.7 5.1 -7.4 97 97 A A H X S+ 0 0 11 -4,-2.2 4,-2.3 -9,-0.2 -1,-0.2 0.794 105.6 55.1 -64.5 -38.7 -25.1 8.1 -5.6 98 98 A F H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.897 108.8 48.9 -56.8 -46.5 -25.0 10.2 -8.8 99 99 A E H X S+ 0 0 77 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.884 110.4 51.1 -62.8 -41.6 -28.8 9.6 -9.2 100 100 A T H X S+ 0 0 72 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.929 110.5 48.4 -58.6 -46.1 -29.2 10.6 -5.6 101 101 A S H X S+ 0 0 2 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.885 109.6 52.4 -60.6 -44.4 -27.3 13.8 -6.1 102 102 A L H X>S+ 0 0 10 -4,-2.2 5,-2.3 2,-0.2 4,-0.7 0.873 108.9 50.9 -61.1 -43.4 -29.3 14.7 -9.3 103 103 A S H ><5S+ 0 0 92 -4,-2.1 3,-0.7 3,-0.2 -2,-0.2 0.946 113.0 43.4 -56.8 -54.5 -32.6 14.3 -7.4 104 104 A K H 3<5S+ 0 0 95 -4,-2.1 -43,-0.2 1,-0.2 -2,-0.2 0.878 114.5 49.2 -63.4 -42.9 -31.7 16.6 -4.6 105 105 A L H 3<5S- 0 0 1 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.600 107.7-128.0 -70.3 -15.3 -30.1 19.2 -6.8 106 106 A G T <<5 + 0 0 47 -3,-0.7 2,-0.3 -4,-0.7 -3,-0.2 0.858 63.3 132.9 69.5 38.2 -33.2 19.1 -9.0 107 107 A L < - 0 0 15 -5,-2.3 -1,-0.2 -6,-0.1 3,-0.1 -0.788 56.9-150.9-119.6 158.5 -31.2 18.6 -12.2 108 108 A D S S+ 0 0 144 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.501 86.8 10.6 -99.5 -13.5 -31.4 16.2 -15.2 109 109 A Y - 0 0 53 -7,-0.1 2,-0.3 3,-0.0 -1,-0.3 -0.980 68.4-130.8-155.2 156.9 -27.6 16.3 -15.8 110 110 A L E - g 0 139B 0 28,-1.5 30,-1.9 -2,-0.3 3,-0.2 -0.846 7.8-147.1-106.8 152.2 -24.4 17.4 -14.1 111 111 A D E S+ 0 0 2 -31,-1.4 30,-1.7 -2,-0.3 2,-0.4 0.836 87.5 7.8 -78.2 -38.6 -21.8 19.5 -15.9 112 112 A L E -fg 81 141B 0 -32,-1.9 -30,-1.6 28,-0.2 2,-0.4 -0.995 61.9-171.0-145.4 139.8 -19.0 17.9 -13.8 113 113 A Y E -fg 82 142B 0 28,-1.1 30,-1.9 -2,-0.4 2,-0.3 -0.996 15.1-166.4-134.0 130.0 -18.9 15.0 -11.4 114 114 A L E -fg 83 143B 0 -32,-2.2 -30,-2.4 -2,-0.4 2,-0.5 -0.792 28.2-120.3-118.6 149.1 -15.8 14.3 -9.3 115 115 A I E -fg 84 144B 0 28,-1.3 30,-1.3 -2,-0.3 -30,-0.1 -0.826 28.5-149.1 -73.1 126.5 -14.4 11.5 -7.2 116 116 A H S S+ 0 0 18 -32,-2.1 -1,-0.1 -2,-0.5 -31,-0.1 0.905 70.2 7.3 -70.5 -43.3 -14.0 13.2 -3.8 117 117 A W S S- 0 0 15 -33,-0.3 2,-2.2 -3,-0.1 -1,-0.2 -0.997 70.4-114.6-140.7 150.0 -11.0 11.2 -2.6 118 118 A P - 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0 0 30 -2,-0.4 4,-2.2 127,-0.1 3,-0.2 -0.449 36.2 -95.1 -85.0 170.3 -1.6 12.8 -6.5 149 149 A I H > S+ 0 0 40 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.944 127.3 50.2 -48.0 -49.5 0.6 12.1 -9.5 150 150 A H H > S+ 0 0 81 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.815 108.2 52.7 -68.3 -30.0 0.8 8.4 -8.5 151 151 A H H > S+ 0 0 2 -3,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.875 111.8 46.1 -65.3 -40.9 -3.0 8.2 -8.1 152 152 A L H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.942 112.8 49.8 -70.4 -45.4 -3.4 9.6 -11.6 153 153 A E H < S+ 0 0 102 -4,-2.9 4,-0.3 1,-0.2 -2,-0.2 0.918 113.1 46.5 -50.7 -50.7 -0.8 7.2 -13.0 154 154 A D H >< S+ 0 0 55 -4,-2.4 3,-1.1 1,-0.2 4,-0.5 0.892 110.4 53.6 -64.1 -39.4 -2.4 4.3 -11.3 155 155 A L H >X S+ 0 0 3 -4,-2.2 4,-0.9 1,-0.2 3,-0.9 0.868 105.7 55.0 -59.5 -35.2 -5.9 5.4 -12.6 156 156 A M T 3< S+ 0 0 57 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.333 86.8 74.6 -94.3 5.0 -4.7 5.6 -16.2 157 157 A T T <4 S+ 0 0 114 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.778 118.7 18.0 -77.1 -29.2 -3.3 2.0 -16.5 158 158 A A T <4 S+ 0 0 83 -3,-0.9 -2,-0.2 -4,-0.5 2,-0.2 0.449 99.0 112.7-120.3 -1.1 -7.0 0.9 -16.7 159 159 A A < - 0 0 30 -4,-0.9 3,-0.1 1,-0.1 -31,-0.0 -0.481 43.1-166.9 -81.9 141.8 -9.0 4.0 -17.6 160 160 A E S S+ 0 0 123 1,-0.2 2,-0.4 -2,-0.2 -1,-0.1 0.735 84.6 41.4 -89.8 -26.8 -10.8 4.4 -20.9 161 161 A I S S- 0 0 26 -34,-0.1 -1,-0.2 0, 0.0 -30,-0.1 -0.958 82.9-133.3-122.9 136.7 -11.4 8.2 -20.2 162 162 A K - 0 0 68 -2,-0.4 -20,-0.2 -3,-0.1 -10,-0.0 -0.650 34.8 -97.0 -87.1 141.5 -8.8 10.5 -18.7 163 163 A P - 0 0 0 0, 0.0 -20,-0.3 0, 0.0 -1,-0.1 -0.263 27.6-161.1 -51.7 142.2 -9.8 12.8 -15.8 164 164 A M S S+ 0 0 1 -22,-2.3 25,-2.0 1,-0.2 2,-0.4 0.651 72.9 34.2-103.7 -18.1 -10.7 16.4 -17.0 165 165 A I E - i 0 189B 0 -23,-0.3 -21,-2.2 23,-0.2 2,-0.4 -0.982 54.1-166.6-135.7 140.5 -10.3 18.1 -13.6 166 166 A N E -hi 144 190B 0 23,-2.6 25,-1.6 -2,-0.4 2,-0.6 -0.864 17.5-161.6-126.6 101.1 -8.1 17.6 -10.6 167 167 A Q E +hi 145 191B 0 -23,-2.7 -21,-2.1 -2,-0.4 2,-0.3 -0.731 26.0 159.3 -91.2 119.4 -9.6 19.6 -7.8 168 168 A V E - i 0 192B 3 23,-2.8 25,-2.6 -2,-0.6 2,-0.3 -0.808 48.9 -88.8-139.3 155.2 -7.0 20.2 -5.1 169 169 A E E + i 0 193B 4 -2,-0.3 2,-0.3 23,-0.2 25,-0.1 -0.651 56.1 161.6 -61.1 134.7 -5.8 22.2 -2.1 170 170 A F + 0 0 1 23,-0.6 5,-0.2 -2,-0.3 27,-0.1 -0.868 5.6 126.6-169.7 120.8 -3.7 25.1 -3.6 171 171 A H B > S-K 174 0C 8 3,-1.5 3,-2.0 -2,-0.3 25,-0.1 -0.917 71.5 -71.2-168.3 171.6 -2.7 28.5 -2.1 172 172 A P T 3 S+ 0 0 0 0, 0.0 3,-0.3 0, 0.0 50,-0.0 0.706 130.5 46.7 -56.0 -26.2 0.6 30.5 -1.5 173 173 A R T 3 S+ 0 0 48 1,-0.2 96,-3.0 93,-0.2 94,-1.3 0.450 122.2 36.8 -93.1 -1.0 1.9 28.1 1.2 174 174 A L B < +K 171 0C 8 -3,-2.0 -3,-1.5 94,-0.2 -1,-0.2 -0.672 67.5 165.5-145.7 80.8 1.1 24.9 -0.9 175 175 A T - 0 0 2 -3,-0.3 5,-0.1 -5,-0.2 -2,-0.0 0.553 30.9-148.5 -90.0 -7.0 1.8 25.8 -4.4 176 176 A Q > + 0 0 20 1,-0.1 4,-2.8 3,-0.1 5,-0.2 0.752 29.5 167.6 58.5 33.0 1.8 22.2 -5.7 177 177 A K H > S+ 0 0 90 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.852 71.2 44.1 -52.9 -48.9 4.4 22.8 -8.5 178 178 A E H > S+ 0 0 140 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.893 116.4 46.4 -64.7 -43.8 5.2 19.1 -9.4 179 179 A L H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.891 112.4 50.2 -66.9 -41.1 1.5 18.1 -9.5 180 180 A I H X S+ 0 0 13 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.919 111.8 47.7 -62.9 -46.3 0.4 21.1 -11.5 181 181 A R H X S+ 0 0 136 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.924 112.1 50.0 -55.0 -51.8 3.2 20.5 -14.1 182 182 A Y H X S+ 0 0 38 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.937 114.3 44.8 -56.7 -47.5 2.2 16.8 -14.3 183 183 A C H X>S+ 0 0 0 -4,-2.5 5,-3.2 2,-0.2 4,-0.7 0.882 110.6 51.4 -66.1 -41.6 -1.4 17.6 -14.8 184 184 A Q H ><5S+ 0 0 107 -4,-2.7 3,-1.1 1,-0.2 -1,-0.2 0.927 109.8 52.1 -61.4 -39.1 -0.9 20.4 -17.3 185 185 A N H 3<5S+ 0 0 132 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.767 111.8 46.7 -67.6 -28.3 1.3 17.9 -19.3 186 186 A Q H 3<5S- 0 0 68 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.507 115.8-113.1 -87.2 -6.3 -1.6 15.4 -19.2 187 187 A G T <<5 + 0 0 35 -3,-1.1 2,-0.6 -4,-0.7 -175,-0.4 0.769 69.7 143.2 71.9 29.1 -4.3 17.9 -20.2 188 188 A I < - 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0 0 113 -94,-2.3 -93,-0.2 2,-0.1 -1,-0.1 0.154 59.6-112.9-132.4 11.0 -17.3 73.9 -41.1 827 268 C N + 0 0 114 -95,-0.5 2,-0.7 1,-0.2 -94,-0.3 0.928 63.0 166.5 51.9 47.8 -19.8 71.1 -41.5 828 269 C L - 0 0 86 -96,-2.7 2,-0.3 0, 0.0 -1,-0.2 -0.850 25.7-156.4-109.2 101.6 -16.7 69.0 -41.4 829 270 C R + 0 0 68 -2,-0.7 4,-0.1 1,-0.2 -96,-0.0 -0.564 19.1 172.5 -78.9 127.2 -17.2 65.3 -40.9 830 271 C V + 0 0 62 -2,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.805 67.1 57.9 -95.7 -48.5 -14.4 63.2 -39.4 831 272 C G S S- 0 0 20 1,-0.2 -2,-0.0 -78,-0.1 -78,-0.0 0.021 108.4 -58.2 -68.2-176.7 -16.3 59.9 -39.0 832 273 C P - 0 0 50 0, 0.0 -1,-0.2 0, 0.0 5,-0.1 -0.274 57.1-102.4 -69.4 157.4 -18.0 58.0 -41.8 833 274 C D B > -J 836 0L 58 3,-0.6 3,-2.3 1,-0.1 0, 0.0 -0.741 18.2-151.3 -81.7 111.2 -20.7 59.6 -44.0 834 275 C P T 3 S+ 0 0 4 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.744 101.4 47.0 -45.6 -32.0 -24.3 58.3 -43.0 835 276 C D T 3 S+ 0 0 82 1,-0.2 2,-0.1 -129,-0.1 -2,-0.0 0.358 123.2 30.9 -95.5 5.4 -25.3 58.9 -46.7 836 277 C N B < S+J 833 0L 124 -3,-2.3 -3,-0.6 0, 0.0 2,-0.3 -0.499 76.7 126.1-169.2 81.5 -22.3 57.2 -48.2 837 278 C F - 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