==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-MAR-13 4JXI . COMPND 2 MOLECULE: DESIGN CYSTEIN ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR A.KUZIN,M.D.SMITH,F.RICHTER,S.LEW,R.SEETHARAMAN,C.BRYAN,Z.LE . 815 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33277.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 567 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 2 0.2 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 . 2 0.2 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 . 38 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 289 35.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 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 5 2 2 3 0 2 0 4 0 2 2 2 4 2 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 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 0 PARALLEL BRIDGES PER LADDER . 3 4 2 2 2 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 . 4 1 1 1 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 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 0 134 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.7 -73.0 12.9 9.8 2 4 A H + 0 0 177 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.223 360.0 80.4 34.0-127.7 -72.9 14.5 6.4 3 5 A X + 0 0 138 1,-0.1 2,-0.3 2,-0.0 0, 0.0 0.394 52.2 172.7 -6.0 115.0 -69.4 15.7 5.2 4 6 A E - 0 0 106 31,-0.0 2,-0.5 2,-0.0 31,-0.2 -0.924 26.0-124.6-135.9 165.9 -67.1 13.0 3.7 5 7 A V E -a 35 0A 9 29,-2.7 31,-2.3 -2,-0.3 2,-0.7 -0.942 11.9-157.1-118.7 124.4 -63.7 13.1 1.9 6 8 A N E -a 36 0A 108 -2,-0.5 2,-0.3 29,-0.2 31,-0.2 -0.881 16.5-174.3-103.5 111.1 -63.0 11.6 -1.5 7 9 A L E -a 37 0A 2 29,-2.7 31,-3.0 -2,-0.7 2,-0.4 -0.711 14.1-148.6-100.0 150.3 -59.3 10.7 -2.1 8 10 A R E -a 38 0A 65 -2,-0.3 55,-2.3 29,-0.2 54,-0.9 -0.972 15.8-174.4-113.1 136.9 -57.6 9.5 -5.2 9 11 A X E -ab 39 63A 2 29,-2.4 31,-3.5 -2,-0.4 2,-0.3 -0.994 3.8-164.8-132.3 130.0 -54.6 7.2 -5.0 10 12 A S E +ab 40 64A 1 53,-2.0 55,-1.6 -2,-0.4 2,-0.3 -0.755 16.0 154.5-104.6 154.2 -52.3 5.9 -7.8 11 13 A W E -a 41 0A 0 29,-1.2 31,-1.3 -2,-0.3 2,-0.3 -0.923 27.1-138.3-159.8 165.3 -49.8 3.1 -8.0 12 14 A W E +a 42 0A 19 -2,-0.3 2,-0.3 29,-0.2 31,-0.2 -0.859 43.6 105.5-120.1 161.6 -48.3 0.9 -10.6 13 15 A G - 0 0 12 29,-1.4 2,-0.1 -2,-0.3 -2,-0.1 -0.934 64.4 -62.3 158.6-177.4 -47.6 -2.9 -10.4 14 16 A G >> - 0 0 38 -2,-0.3 4,-2.0 29,-0.1 3,-0.6 -0.283 62.3 -88.9 -84.5 178.9 -48.7 -6.3 -11.5 15 17 A N H 3> S+ 0 0 56 614,-0.6 4,-2.7 1,-0.2 5,-0.2 0.832 126.3 62.6 -61.4 -29.8 -52.1 -7.8 -10.5 16 18 A G H 3> S+ 0 0 37 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.872 105.7 43.5 -62.8 -40.1 -50.5 -9.2 -7.3 17 19 A R H <> S+ 0 0 43 -3,-0.6 4,-2.2 2,-0.2 5,-0.2 0.899 112.2 55.3 -68.3 -42.1 -49.7 -5.7 -6.1 18 20 A H H X S+ 0 0 4 -4,-2.0 4,-3.1 1,-0.2 5,-0.3 0.933 105.5 51.6 -56.2 -49.2 -53.1 -4.5 -7.1 19 21 A Q H X S+ 0 0 95 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.931 113.6 41.0 -58.3 -49.5 -55.0 -7.2 -5.1 20 22 A V H X S+ 0 0 38 -4,-1.4 4,-2.8 2,-0.2 -1,-0.2 0.845 116.3 50.3 -69.9 -32.8 -53.2 -6.5 -1.8 21 23 A T H X S+ 0 0 1 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.946 110.4 48.9 -67.1 -50.4 -53.4 -2.7 -2.2 22 24 A L H X S+ 0 0 52 -4,-3.1 4,-1.6 -5,-0.2 -2,-0.2 0.877 112.8 50.3 -53.8 -38.7 -57.1 -2.9 -3.1 23 25 A K H X S+ 0 0 110 -4,-2.0 4,-1.9 -5,-0.3 -2,-0.2 0.932 108.3 50.8 -66.8 -47.6 -57.4 -5.1 0.1 24 26 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.901 107.7 54.4 -55.2 -43.0 -55.5 -2.5 2.2 25 27 A L H X S+ 0 0 10 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.883 104.8 53.2 -60.0 -41.1 -57.7 0.3 1.0 26 28 A E H X S+ 0 0 116 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.940 109.6 48.7 -59.5 -44.9 -60.8 -1.6 2.1 27 29 A E H X S+ 0 0 32 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.886 109.2 53.6 -60.9 -41.1 -59.3 -2.0 5.6 28 30 A F H X S+ 0 0 0 -4,-2.3 4,-0.8 1,-0.2 3,-0.3 0.921 108.2 48.3 -58.9 -47.8 -58.5 1.7 5.6 29 31 A H H < S+ 0 0 56 -4,-2.3 3,-0.3 1,-0.2 6,-0.2 0.843 105.0 60.6 -65.2 -34.8 -62.1 2.7 4.8 30 32 A K H < S+ 0 0 129 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.907 114.0 35.7 -51.3 -45.2 -63.4 0.3 7.6 31 33 A Q H < S+ 0 0 91 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.470 126.8 38.8 -94.4 -3.9 -61.4 2.3 10.1 32 34 A H >< + 0 0 38 -4,-0.8 3,-2.4 -3,-0.3 -1,-0.3 -0.576 68.7 172.4-140.6 72.5 -62.0 5.7 8.5 33 35 A P T 3 S+ 0 0 79 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.625 75.7 57.4 -68.7 -11.3 -65.6 5.4 7.3 34 36 A N T 3 S+ 0 0 82 1,-0.1 -29,-2.7 -30,-0.1 2,-0.5 0.282 96.6 72.7-100.0 9.1 -65.8 9.1 6.3 35 37 A I E < -a 5 0A 13 -3,-2.4 2,-0.3 -6,-0.2 -29,-0.2 -0.957 63.6-169.6-125.6 114.8 -62.8 8.8 3.9 36 38 A N E -a 6 0A 45 -31,-2.3 -29,-2.7 -2,-0.5 2,-0.5 -0.728 10.0-146.3 -99.2 150.3 -63.2 6.9 0.6 37 39 A V E -a 7 0A 32 -2,-0.3 2,-0.6 -31,-0.2 -29,-0.2 -0.940 4.3-160.5-123.1 114.6 -60.4 6.0 -1.8 38 40 A K E -a 8 0A 118 -31,-3.0 -29,-2.4 -2,-0.5 2,-0.5 -0.818 23.3-142.8 -84.6 119.6 -60.7 5.9 -5.5 39 41 A A E -a 9 0A 28 -2,-0.6 2,-0.6 -31,-0.2 -29,-0.2 -0.737 17.7-172.5 -91.7 125.3 -57.8 3.7 -6.8 40 42 A E E +a 10 0A 41 -31,-3.5 -29,-1.2 -2,-0.5 2,-0.4 -0.828 25.1 157.7-117.1 93.9 -56.0 4.6 -10.1 41 43 A Y E +a 11 0A 37 -2,-0.6 2,-0.2 -31,-0.2 -29,-0.2 -0.919 8.8 149.7-128.3 143.3 -53.7 1.8 -10.9 42 44 A T E -a 12 0A 7 -31,-1.3 -29,-1.4 -2,-0.4 2,-0.1 -0.755 48.3 -77.3-142.2-171.2 -52.0 0.4 -14.0 43 45 A G - 0 0 11 2,-0.3 4,-0.2 -31,-0.2 -1,-0.1 -0.338 57.2 -91.9 -80.8 178.8 -48.8 -1.4 -15.0 44 46 A W S >> S+ 0 0 118 -2,-0.1 3,-1.9 2,-0.1 4,-0.6 0.887 99.7 93.0 -60.0 -42.2 -45.5 0.5 -15.3 45 47 A D T 34 S+ 0 0 29 586,-0.5 -2,-0.3 1,-0.3 0, 0.0 -0.325 102.0 1.8 -64.2 130.6 -45.9 1.3 -18.9 46 48 A G T 3> S+ 0 0 16 -4,-0.1 4,-2.3 1,-0.1 -1,-0.3 0.301 102.7 108.0 82.6 -8.3 -47.5 4.7 -19.6 47 49 A H H <> S+ 0 0 6 -3,-1.9 4,-2.5 2,-0.2 5,-0.2 0.921 78.0 42.3 -72.0 -49.5 -47.7 5.4 -15.8 48 50 A L H X S+ 0 0 47 -4,-0.6 4,-3.5 2,-0.2 -1,-0.2 0.960 115.5 52.4 -57.2 -53.2 -45.1 8.1 -15.4 49 51 A S H > S+ 0 0 72 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.884 112.0 44.3 -51.8 -48.3 -46.3 9.7 -18.7 50 52 A R H X S+ 0 0 69 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.923 115.5 47.8 -63.3 -45.4 -49.9 9.9 -17.5 51 53 A L H X S+ 0 0 4 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.889 105.0 61.5 -66.3 -37.6 -48.9 11.1 -14.1 52 54 A T H X S+ 0 0 48 -4,-3.5 4,-2.2 1,-0.2 -1,-0.2 0.909 105.9 45.1 -51.2 -49.5 -46.6 13.7 -15.6 53 55 A T H X S+ 0 0 95 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.865 113.4 50.9 -66.8 -35.2 -49.5 15.4 -17.4 54 56 A Q H X>S+ 0 0 28 -4,-1.6 5,-2.6 2,-0.2 4,-0.7 0.944 110.6 47.9 -66.3 -47.5 -51.7 15.3 -14.2 55 57 A I H ><5S+ 0 0 24 -4,-3.1 3,-0.9 4,-0.2 -2,-0.2 0.913 109.8 54.0 -60.4 -42.7 -49.0 16.8 -12.1 56 58 A A H 3<5S+ 0 0 88 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.905 115.2 38.8 -57.2 -45.0 -48.4 19.6 -14.6 57 59 A G H 3<5S- 0 0 58 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.396 112.8-114.7 -90.3 2.9 -52.1 20.5 -14.6 58 60 A G T <<5S+ 0 0 37 -3,-0.9 -3,-0.2 -4,-0.7 -4,-0.1 0.799 87.1 111.8 70.5 28.1 -52.6 20.1 -10.9 59 61 A T < + 0 0 82 -5,-2.6 -4,-0.2 -6,-0.2 -5,-0.1 0.080 40.4 132.1-115.4 21.9 -55.0 17.2 -11.3 60 62 A E - 0 0 11 -6,-0.7 -52,-0.1 1,-0.1 4,-0.0 -0.247 65.6 -88.2 -67.1 159.8 -52.7 14.5 -9.8 61 63 A P - 0 0 1 0, 0.0 229,-0.3 0, 0.0 -52,-0.2 -0.215 29.6-117.9 -65.8 162.8 -54.1 12.1 -7.2 62 64 A D S S+ 0 0 18 -54,-0.9 228,-2.0 1,-0.2 2,-0.4 0.874 103.0 31.1 -68.1 -38.5 -53.9 12.9 -3.5 63 65 A V E S-bC 9 289A 0 -55,-2.3 -53,-2.0 226,-0.2 2,-0.4 -0.984 75.7-175.9-125.9 126.2 -51.7 10.0 -2.7 64 66 A X E -bC 10 288A 0 224,-2.8 224,-2.8 -2,-0.4 2,-0.5 -0.966 29.3-134.9-126.0 134.7 -49.2 8.6 -5.2 65 67 A Q E - C 0 287A 0 -55,-1.6 2,-0.3 -2,-0.4 222,-0.2 -0.742 45.1-179.0 -70.4 125.9 -46.8 5.7 -5.3 66 68 A T E - C 0 286A 0 220,-2.9 220,-2.9 -2,-0.5 2,-0.3 -0.864 27.1-122.0-128.9 160.5 -43.7 7.4 -6.6 67 69 A N > - 0 0 34 -2,-0.3 3,-1.8 218,-0.2 4,-0.2 -0.797 27.2-118.9 -97.6 152.4 -40.1 6.5 -7.5 68 70 A W G > S+ 0 0 3 215,-0.7 3,-1.7 -2,-0.3 -1,-0.1 0.882 111.7 58.9 -53.3 -41.9 -37.1 8.1 -5.9 69 71 A N G 3 S+ 0 0 63 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.387 84.5 79.7 -78.2 8.7 -35.8 9.5 -9.2 70 72 A W G <> S+ 0 0 0 -3,-1.8 4,-3.2 2,-0.2 5,-0.5 0.606 76.8 74.6 -83.5 -13.3 -39.1 11.5 -9.7 71 73 A L H <> S+ 0 0 2 -3,-1.7 4,-2.3 -4,-0.2 7,-0.2 0.957 95.7 47.8 -62.4 -48.5 -37.7 14.1 -7.3 72 74 A P H 4 S+ 0 0 19 0, 0.0 4,-0.2 0, 0.0 -1,-0.2 0.792 117.9 45.4 -57.0 -28.1 -35.3 15.4 -10.1 73 75 A I H 4 S+ 0 0 59 -4,-0.4 337,-0.5 2,-0.1 -2,-0.2 0.943 130.7 12.7 -81.4 -52.0 -38.3 15.4 -12.4 74 76 A F H < S+ 0 0 17 -4,-3.2 -3,-0.2 1,-0.2 3,-0.1 0.592 131.4 35.7-103.5 -14.3 -41.1 17.0 -10.5 75 77 A S >< + 0 0 2 -4,-2.3 3,-0.7 -5,-0.5 -1,-0.2 -0.267 49.7 142.6-148.9 49.0 -39.5 18.5 -7.4 76 78 A K T 3 S+ 0 0 45 1,-0.2 -1,-0.1 -4,-0.2 31,-0.1 0.830 91.1 44.7 -57.7 -30.7 -36.0 20.0 -8.0 77 79 A D T 3 S- 0 0 84 -3,-0.1 -1,-0.2 -6,-0.1 -2,-0.1 0.552 114.5-117.0 -85.8 -18.9 -37.2 22.7 -5.6 78 80 A G S < S+ 0 0 1 -3,-0.7 3,-0.3 -7,-0.2 28,-0.2 0.368 97.8 94.3 89.4 -3.2 -38.7 20.4 -3.1 79 81 A T + 0 0 64 1,-0.2 -4,-0.1 4,-0.0 4,-0.1 0.386 52.6 91.4-101.5 2.4 -42.1 21.9 -3.8 80 82 A G S S+ 0 0 6 -9,-0.1 211,-0.6 2,-0.1 2,-0.3 0.679 94.4 32.7 -75.4 -18.6 -43.3 19.5 -6.4 81 83 A F B S-F 290 0B 3 -3,-0.3 209,-0.2 209,-0.2 31,-0.1 -0.877 105.6 -80.3-125.8 166.7 -44.9 17.3 -3.8 82 84 A Y - 0 0 61 207,-2.9 2,-0.9 -2,-0.3 207,-0.4 -0.357 47.9-109.4 -63.7 143.4 -46.6 18.1 -0.6 83 85 A N > - 0 0 36 1,-0.2 3,-2.2 208,-0.1 28,-0.2 -0.673 25.1-161.1 -77.4 106.0 -44.3 18.8 2.4 84 86 A L G > S+ 0 0 0 26,-2.9 3,-1.3 -2,-0.9 -1,-0.2 0.682 85.7 72.8 -64.6 -18.5 -44.8 15.7 4.6 85 87 A F G > S+ 0 0 86 1,-0.2 3,-0.9 25,-0.2 -1,-0.3 0.761 88.8 63.0 -62.4 -24.8 -43.3 17.7 7.5 86 88 A S G < S+ 0 0 71 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.570 106.6 42.9 -79.5 -6.1 -46.6 19.7 7.5 87 89 A V G X> + 0 0 3 -3,-1.3 4,-1.5 -4,-0.2 3,-1.1 -0.091 67.0 127.3-129.6 37.5 -48.6 16.7 8.4 88 90 A K T <4 + 0 0 113 -3,-0.9 5,-0.3 1,-0.2 -1,-0.1 0.653 68.7 66.8 -69.9 -13.9 -46.5 14.9 11.1 89 91 A E T 34 S+ 0 0 145 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.773 112.8 31.6 -75.1 -24.8 -49.6 14.8 13.4 90 92 A Q T <4 S+ 0 0 43 -3,-1.1 2,-0.6 1,-0.2 -2,-0.2 0.637 118.2 61.2 -99.8 -19.7 -51.3 12.4 11.0 91 93 A L S < S- 0 0 1 -4,-1.5 2,-1.9 -7,-0.2 -1,-0.2 -0.933 77.6-140.2-118.3 116.1 -48.1 10.7 9.8 92 94 A D > + 0 0 73 -2,-0.6 3,-1.6 1,-0.2 4,-0.1 -0.490 27.3 174.1 -79.3 81.7 -46.0 8.9 12.4 93 95 A L G > + 0 0 28 -2,-1.9 3,-1.3 -5,-0.3 -1,-0.2 0.628 64.9 75.3 -67.5 -15.1 -42.5 9.9 11.0 94 96 A A G 3 S+ 0 0 91 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.692 81.7 71.2 -71.0 -17.1 -40.6 8.3 13.9 95 97 A Q G < S+ 0 0 43 -3,-1.6 231,-2.8 2,-0.1 2,-0.5 0.558 91.7 68.8 -72.8 -9.5 -41.2 4.9 12.4 96 98 A F S < S- 0 0 2 -3,-1.3 5,-0.1 229,-0.2 229,-0.1 -0.963 97.7-105.1-121.1 122.5 -38.8 5.7 9.6 97 99 A D >> - 0 0 71 -2,-0.5 4,-1.7 227,-0.3 3,-0.7 -0.172 26.6-137.2 -45.8 121.8 -35.0 6.1 10.1 98 100 A P H 3> S+ 0 0 89 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.803 102.6 58.0 -54.0 -35.3 -34.3 9.9 9.9 99 101 A K H 3> S+ 0 0 49 1,-0.2 4,-0.9 2,-0.2 3,-0.1 0.872 104.9 48.6 -66.8 -43.2 -31.3 9.2 7.8 100 102 A E H <4 S+ 0 0 4 -3,-0.7 4,-0.4 1,-0.2 3,-0.3 0.838 108.0 56.0 -65.3 -33.7 -33.3 7.4 5.1 101 103 A L H >< S+ 0 0 12 -4,-1.7 3,-1.0 1,-0.2 -2,-0.2 0.784 95.0 67.0 -70.1 -26.7 -35.8 10.3 5.2 102 104 A Q H >< S+ 0 0 98 -4,-1.3 3,-2.1 1,-0.2 -1,-0.2 0.925 96.2 56.2 -54.0 -44.3 -32.9 12.8 4.4 103 105 A Q T 3< S+ 0 0 15 -4,-0.9 -1,-0.2 1,-0.3 -2,-0.2 0.675 110.0 43.7 -65.4 -18.2 -32.6 11.1 1.0 104 106 A T T < S+ 0 0 0 -3,-1.0 7,-2.4 -4,-0.4 8,-0.8 0.073 96.7 97.7-113.6 17.8 -36.3 11.8 0.2 105 107 A T E < -G 110 0C 37 -3,-2.1 2,-0.4 5,-0.2 5,-0.2 -0.911 52.2-171.9-105.7 134.8 -36.0 15.4 1.6 106 108 A V E > S-G 109 0C 28 3,-2.7 3,-1.2 -2,-0.4 -29,-0.1 -0.976 71.6 -13.8-132.4 119.7 -35.4 18.3 -0.8 107 109 A N T 3 S- 0 0 131 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.862 129.6 -54.0 59.2 38.2 -34.7 21.8 0.4 108 110 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -6,-0.1 -1,-0.3 0.649 115.6 120.0 71.3 14.1 -35.8 20.8 3.8 109 111 A K E < -G 106 0C 64 -3,-1.2 -3,-2.7 -25,-0.1 2,-0.6 -0.953 64.4-131.8-115.1 123.2 -39.1 19.5 2.5 110 112 A L E +G 105 0C 0 -2,-0.5 -26,-2.9 -5,-0.2 -5,-0.2 -0.611 27.8 176.3 -75.0 115.2 -40.1 15.9 2.9 111 113 A N - 0 0 0 -7,-2.4 2,-0.3 -2,-0.6 178,-0.2 0.590 58.5 -8.8-100.5 -16.0 -41.3 14.8 -0.5 112 114 A G - 0 0 0 -8,-0.8 -1,-0.3 -11,-0.2 176,-0.2 -0.971 56.6-118.8-169.3 163.7 -42.0 11.1 0.2 113 115 A I E -D 287 0A 0 174,-2.1 174,-1.7 -2,-0.3 2,-0.2 -0.960 37.0-119.8-107.9 124.6 -41.7 8.2 2.6 114 116 A P E -D 286 0A 0 0, 0.0 210,-0.3 0, 0.0 172,-0.3 -0.497 17.8-159.2 -59.1 123.4 -39.7 5.2 1.4 115 117 A I E S- 0 0 14 170,-3.3 209,-2.0 1,-0.3 210,-0.5 0.924 78.0 -8.5 -66.4 -44.6 -42.1 2.3 1.4 116 118 A S E -DE 285 323A 4 169,-0.8 168,-1.7 207,-0.3 169,-0.7 -0.969 69.8-145.2-147.0 152.1 -39.1 -0.0 1.5 117 119 A V E -D 283 0A 5 205,-0.7 2,-0.3 -2,-0.3 205,-0.2 -0.964 12.5-173.2-125.9 149.3 -35.3 0.4 1.1 118 120 A T E -D 282 0A 2 164,-2.1 164,-3.2 -2,-0.4 2,-0.3 -0.977 8.6-150.2-137.4 150.3 -32.6 -1.8 -0.4 119 121 A A E -D 281 0A 0 -2,-0.3 128,-1.8 162,-0.2 2,-0.7 -0.904 23.0-115.5-120.8 149.3 -28.8 -1.7 -0.6 120 122 A X E +H 246 0D 3 160,-1.1 160,-0.3 -2,-0.3 126,-0.2 -0.750 53.3 150.9 -83.8 114.7 -26.3 -2.9 -3.2 121 123 A I E -H 245 0D 0 124,-2.3 124,-2.2 -2,-0.7 2,-0.4 -0.816 44.8 -80.6-138.5 175.4 -24.2 -5.6 -1.6 122 124 A F E +H 244 0D 2 -2,-0.2 144,-2.7 122,-0.2 2,-0.4 -0.682 35.0 175.2 -87.9 127.7 -22.3 -8.8 -2.4 123 125 A Y E -HI 243 265D 0 120,-2.4 120,-2.6 -2,-0.4 2,-0.3 -0.997 16.1-158.8-125.2 137.7 -23.8 -12.3 -2.8 124 126 A F E -HI 242 264D 2 140,-2.9 140,-2.4 -2,-0.4 2,-0.8 -0.854 27.4-112.8-122.5 152.0 -21.6 -15.2 -3.9 125 127 A N E > - I 0 263D 4 116,-2.4 4,-2.0 -2,-0.3 5,-0.2 -0.708 32.6-157.6 -75.8 108.1 -22.0 -18.7 -5.5 126 128 A D H > S+ 0 0 39 136,-2.0 4,-1.5 -2,-0.8 -1,-0.2 0.857 85.3 51.8 -64.6 -38.9 -21.1 -20.8 -2.5 127 129 A A H > S+ 0 0 47 135,-0.3 4,-2.3 2,-0.2 3,-0.3 0.951 109.2 49.1 -59.7 -52.2 -20.0 -23.9 -4.5 128 130 A T H > S+ 0 0 9 1,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.915 111.6 48.1 -60.1 -44.4 -17.7 -22.0 -6.7 129 131 A W H X>S+ 0 0 2 -4,-2.0 5,-1.9 1,-0.2 4,-0.8 0.795 110.0 53.1 -67.5 -27.8 -15.9 -20.2 -3.9 130 132 A A H <5S+ 0 0 78 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.844 107.4 52.6 -71.7 -32.3 -15.6 -23.6 -2.1 131 133 A K H <5S+ 0 0 127 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.899 109.7 48.0 -66.8 -38.2 -14.0 -24.8 -5.3 132 134 A A H <5S- 0 0 1 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.710 108.0-129.6 -73.2 -19.3 -11.6 -21.9 -5.2 133 135 A G T <5 + 0 0 57 -4,-0.8 2,-0.4 1,-0.3 -3,-0.2 0.686 61.6 135.2 76.6 20.6 -10.8 -22.6 -1.5 134 136 A L < - 0 0 53 -5,-1.9 -1,-0.3 12,-0.0 2,-0.2 -0.801 55.2-134.4-108.3 142.2 -11.5 -19.0 -0.5 135 137 A E - 0 0 160 -2,-0.4 3,-0.1 1,-0.1 -5,-0.0 -0.588 49.9 -90.4 -73.3 152.3 -13.4 -17.3 2.2 136 138 A Y - 0 0 56 -2,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.329 56.8 -90.2 -63.1 149.7 -15.5 -14.5 0.9 137 139 A P - 0 0 5 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.427 36.9-179.5 -72.2 135.5 -13.5 -11.2 0.8 138 140 A K S S+ 0 0 130 -2,-0.1 132,-1.7 131,-0.1 2,-0.3 0.344 75.0 38.1-105.3 -2.7 -13.7 -8.9 3.9 139 141 A T S > S- 0 0 42 130,-0.3 4,-2.1 1,-0.1 132,-0.1 -0.951 83.1-115.4-141.8 163.7 -11.4 -6.3 2.2 140 142 A W H > S+ 0 0 6 -2,-0.3 4,-2.9 2,-0.2 5,-0.2 0.901 117.4 55.0 -67.1 -39.3 -10.8 -4.8 -1.2 141 143 A D H > S+ 0 0 123 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.879 107.5 50.2 -61.0 -37.8 -7.4 -6.3 -1.4 142 144 A E H > S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.902 109.4 50.5 -66.6 -41.1 -8.9 -9.7 -0.7 143 145 A L H X S+ 0 0 3 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.927 113.7 46.1 -59.8 -44.9 -11.4 -9.2 -3.5 144 146 A L H >X S+ 0 0 24 -4,-2.9 3,-1.0 1,-0.2 4,-0.9 0.934 111.9 50.1 -62.9 -46.8 -8.5 -8.3 -5.8 145 147 A A H 3X S+ 0 0 57 -4,-3.1 4,-1.7 1,-0.2 3,-0.3 0.851 103.9 62.0 -60.1 -34.3 -6.5 -11.3 -4.6 146 148 A A H 3X S+ 0 0 3 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.782 94.3 62.4 -60.6 -30.8 -9.5 -13.5 -5.3 147 149 A G H S+ 0 0 46 -4,-1.7 4,-2.1 1,-0.2 5,-0.5 0.935 111.7 46.4 -64.7 -43.0 -6.8 -17.2 -7.4 150 152 A F H X>S+ 0 0 0 -4,-2.5 5,-1.6 3,-0.2 4,-1.2 0.890 110.9 54.5 -60.0 -42.7 -10.0 -17.7 -9.5 151 153 A K H <5S+ 0 0 60 -4,-1.9 -2,-0.2 3,-0.2 -1,-0.2 0.936 120.4 25.3 -60.4 -51.5 -8.0 -17.2 -12.7 152 154 A E H <5S+ 0 0 150 -4,-2.1 -2,-0.2 3,-0.1 -1,-0.2 0.822 125.0 44.7 -91.1 -29.9 -5.2 -19.8 -12.2 153 155 A K H <5S+ 0 0 135 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.1 0.860 132.0 16.5 -82.1 -37.4 -6.9 -22.4 -9.8 154 156 A L T < < - 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