==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JAN-10 2X41 . COMPND 2 MOLECULE: BETA-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA NEAPOLITANA; . AUTHOR T.POZZO,E.N.KARLSSON,D.T.LOGAN . 715 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26780.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 475 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 51 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 57 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 162 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.8 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 1 0 2 4 1 0 2 1 1 0 0 2 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 2 2 3 0 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 PARALLEL BRIDGES PER LADDER . 5 4 1 1 1 1 0 1 2 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 . 1 2 3 1 0 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 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 E > 0 0 159 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -44.4 15.8 26.2 -32.6 2 3 A K H > + 0 0 150 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.938 360.0 46.4 -52.9 -49.3 12.9 28.4 -33.7 3 4 A V H > S+ 0 0 17 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.950 112.9 46.9 -60.5 -53.0 11.8 28.5 -30.1 4 5 A N H > S+ 0 0 82 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.774 112.3 54.3 -60.3 -26.8 15.2 29.2 -28.6 5 6 A E H X S+ 0 0 92 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.974 113.2 38.4 -70.2 -58.5 15.6 31.9 -31.3 6 7 A I H >X S+ 0 0 14 -4,-2.6 3,-1.4 1,-0.2 4,-1.3 0.931 115.5 54.1 -55.7 -49.9 12.4 33.8 -30.5 7 8 A L H 3< S+ 0 0 7 -4,-3.2 3,-0.4 1,-0.3 -1,-0.2 0.868 105.4 52.9 -56.9 -39.0 12.9 33.3 -26.7 8 9 A S H 3< S+ 0 0 92 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.682 110.6 49.5 -70.8 -16.6 16.4 34.8 -26.9 9 10 A Q H << S+ 0 0 77 -3,-1.4 -1,-0.2 -4,-0.7 -2,-0.2 0.663 89.3 101.0 -95.6 -20.4 14.9 37.8 -28.7 10 11 A L < - 0 0 11 -4,-1.3 2,-0.1 -3,-0.4 35,-0.0 -0.389 66.4-134.6 -70.8 140.6 12.1 38.5 -26.2 11 12 A T > - 0 0 62 -2,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.452 30.8-102.2 -83.3 167.1 12.4 41.2 -23.6 12 13 A L H > S+ 0 0 64 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.925 122.2 47.7 -55.7 -48.1 11.4 40.5 -20.0 13 14 A E H > S+ 0 0 96 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.903 108.7 52.8 -63.1 -44.6 8.1 42.4 -20.4 14 15 A E H > S+ 0 0 24 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.888 107.0 53.8 -58.1 -40.4 7.1 40.6 -23.6 15 16 A K H X S+ 0 0 15 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.896 109.4 47.9 -61.6 -40.8 7.7 37.2 -21.9 16 17 A V H >< S+ 0 0 0 -4,-1.7 3,-0.8 1,-0.2 4,-0.4 0.927 108.9 53.6 -65.9 -45.2 5.3 38.2 -19.1 17 18 A K H >< S+ 0 0 61 -4,-2.7 3,-1.2 1,-0.2 26,-0.5 0.878 105.0 57.1 -52.6 -39.9 2.7 39.4 -21.7 18 19 A L H 3< S+ 0 0 8 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.765 101.6 53.4 -68.1 -27.8 3.0 36.0 -23.4 19 20 A V T << S+ 0 0 0 -4,-0.9 240,-3.0 -3,-0.8 2,-0.4 0.402 103.4 67.3 -90.8 4.0 2.1 34.0 -20.2 20 21 A V B < S-a 259 0A 2 -3,-1.2 23,-0.5 -4,-0.4 240,-0.2 -0.986 81.9-122.5-125.7 135.0 -1.1 35.9 -19.6 21 22 A G - 0 0 1 238,-3.2 242,-0.3 -2,-0.4 21,-0.2 -0.148 26.8-116.0 -61.8 166.6 -4.3 36.0 -21.8 22 23 A V - 0 0 34 19,-1.9 240,-0.2 1,-0.3 -1,-0.1 0.274 65.1 -84.5 -93.3 11.7 -5.5 39.4 -23.1 23 24 A G - 0 0 1 238,-2.8 -1,-0.3 18,-0.2 18,-0.3 -0.145 66.9 -46.8 101.6 157.8 -8.8 39.3 -21.1 24 25 A L S > S- 0 0 30 238,-0.5 3,-1.4 239,-0.2 6,-0.3 -0.487 72.3-119.5 -64.3 116.4 -12.1 37.7 -21.9 25 26 A P T 3 S+ 0 0 18 0, 0.0 7,-0.3 0, 0.0 3,-0.1 -0.291 85.9 4.7 -65.4 136.8 -12.8 38.7 -25.5 26 27 A G T 3 S+ 0 0 24 5,-1.8 2,-0.3 1,-0.2 6,-0.2 0.486 110.3 100.5 73.7 2.8 -15.8 40.8 -26.4 27 28 A L S X S- 0 0 89 -3,-1.4 3,-2.2 4,-0.3 -1,-0.2 -0.845 81.8 -8.5-120.5 159.3 -16.8 41.2 -22.7 28 29 A F T 3 S- 0 0 111 -2,-0.3 239,-0.0 1,-0.3 -5,-0.0 -0.353 133.3 -26.0 55.2-133.9 -16.4 44.0 -20.2 29 30 A G T 3 S+ 0 0 73 2,-0.0 -1,-0.3 -4,-0.0 -3,-0.0 0.620 111.6 120.2 -79.6 -8.8 -14.1 46.6 -21.9 30 31 A N < - 0 0 18 -3,-2.2 3,-0.1 -6,-0.3 -7,-0.1 -0.216 62.7-120.9 -75.4 142.7 -12.5 44.0 -24.1 31 32 A P - 0 0 106 0, 0.0 -5,-1.8 0, 0.0 -4,-0.3 -0.332 39.3 -95.3 -67.0 152.9 -12.4 43.8 -27.9 32 33 A H - 0 0 94 -7,-0.3 4,-0.1 -6,-0.2 2,-0.0 -0.371 43.7-103.9 -64.0 148.8 -13.9 40.8 -29.8 33 34 A S - 0 0 8 2,-0.3 3,-0.1 5,-0.2 -1,-0.1 -0.372 32.3-109.1 -63.0 154.6 -11.5 38.1 -30.7 34 35 A R S S+ 0 0 96 1,-0.3 2,-0.7 2,-0.1 -1,-0.1 0.754 126.1 53.9 -60.1 -20.6 -10.6 38.1 -34.4 35 36 A V S > S- 0 0 1 75,-0.1 3,-2.3 29,-0.0 -1,-0.3 -0.862 107.1-131.7-108.5 91.4 -12.8 35.0 -34.2 36 37 A A T 3 S+ 0 0 10 -2,-0.7 29,-2.6 1,-0.3 -2,-0.1 -0.155 86.9 21.7 -52.0 124.9 -15.8 36.5 -32.6 37 38 A G T 3 S+ 0 0 17 1,-0.3 -1,-0.3 27,-0.3 -3,-0.0 0.231 84.4 146.4 103.5 -12.0 -17.0 34.5 -29.6 38 39 A A < - 0 0 5 -3,-2.3 -1,-0.3 1,-0.1 18,-0.2 -0.162 53.7-126.9 -56.1 152.4 -13.7 32.7 -28.9 39 40 A A S S- 0 0 5 16,-1.0 2,-0.3 1,-0.2 17,-0.2 0.806 76.3 -17.5 -76.0 -30.3 -12.9 32.0 -25.3 40 41 A G E -B 55 0B 0 15,-2.0 15,-2.7 -16,-0.1 2,-0.3 -0.993 50.1-147.0-168.2 164.1 -9.5 33.6 -25.2 41 42 A E E -B 54 0B 29 -18,-0.3 -19,-1.9 220,-0.3 -18,-0.2 -0.987 18.5-128.8-138.3 150.8 -6.5 35.0 -27.0 42 43 A T - 0 0 4 11,-1.8 -21,-0.1 -2,-0.3 -24,-0.1 -0.536 40.1 -91.5 -89.5 163.4 -2.7 35.2 -26.3 43 44 A H - 0 0 27 -26,-0.5 2,-0.1 -23,-0.5 -1,-0.1 -0.607 40.2-133.4 -75.4 128.7 -0.7 38.5 -26.5 44 45 A P - 0 0 63 0, 0.0 8,-0.1 0, 0.0 3,-0.1 -0.487 14.5-165.4 -76.2 153.1 0.8 39.1 -29.9 45 46 A V B > > +E 50 0C 6 5,-2.3 5,-2.3 -2,-0.1 3,-1.4 -0.636 11.9 173.4-135.6 79.1 4.5 40.2 -30.3 46 47 A P G > 5S+ 0 0 106 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.836 71.0 77.8 -52.7 -36.2 4.9 41.5 -33.8 47 48 A R G 3 5S+ 0 0 158 1,-0.3 -2,-0.0 2,-0.1 -37,-0.0 0.848 110.9 22.3 -39.5 -48.8 8.4 42.6 -32.9 48 49 A V G < 5S- 0 0 23 -3,-1.4 -1,-0.3 2,-0.1 -39,-0.1 0.171 123.4 -94.7-112.4 15.6 9.7 39.0 -33.1 49 50 A G T < 5S+ 0 0 47 -3,-1.9 -2,-0.1 -4,-0.3 -43,-0.0 0.703 73.8 144.8 83.9 22.7 7.0 37.7 -35.4 50 51 A L B < -E 45 0C 4 -5,-2.3 -5,-2.3 -44,-0.1 -1,-0.2 -0.833 30.5-159.6 -96.6 126.4 4.5 36.2 -32.9 51 52 A P - 0 0 24 0, 0.0 2,-0.4 0, 0.0 258,-0.1 -0.410 31.7 -91.5 -89.0 171.9 0.8 36.4 -33.6 52 53 A A - 0 0 7 -8,-0.1 2,-0.3 -2,-0.1 -9,-0.1 -0.717 41.6-141.1 -79.2 133.5 -2.1 36.2 -31.2 53 54 A F - 0 0 4 -2,-0.4 -11,-1.8 -10,-0.1 2,-0.5 -0.765 11.3-134.2 -97.2 148.7 -3.3 32.6 -30.9 54 55 A V E -B 41 0B 0 -2,-0.3 58,-2.1 -13,-0.2 59,-2.1 -0.877 16.5-169.5-110.3 130.5 -7.0 31.8 -30.5 55 56 A L E +Bc 40 113B 0 -15,-2.7 -15,-2.0 -2,-0.5 -16,-1.0 -0.940 14.2 170.7-115.9 138.5 -8.5 29.4 -28.0 56 57 A A E - c 0 114B 0 57,-2.2 59,-3.5 -2,-0.4 -18,-0.1 -0.998 21.0 -81.6-148.9 148.4 -12.2 28.3 -28.2 57 58 A D + 0 0 9 6,-0.4 6,-3.9 -2,-0.3 59,-0.1 -0.364 43.6 89.1 -73.9 165.1 -14.7 25.9 -26.7 58 59 A G > + 0 0 0 4,-0.4 3,-1.3 57,-0.4 58,-0.2 0.599 29.6 171.9-164.2-161.6 -15.8 23.3 -26.7 59 60 A P T 3 S+ 0 0 3 0, 0.0 3,-0.1 0, 0.0 311,-0.1 0.706 107.0 45.0 -63.5 -28.3 -16.6 19.5 -26.1 60 61 A A T 3 S- 0 0 8 1,-0.5 20,-3.0 310,-0.2 2,-0.2 0.364 132.7 -56.1 -97.4 4.3 -19.8 19.4 -28.2 61 62 A G S < S- 0 0 0 -3,-1.3 -1,-0.5 18,-0.2 18,-0.1 -0.603 81.0 -43.4 135.0 160.1 -18.4 21.3 -31.1 62 63 A L - 0 0 0 16,-0.2 2,-0.7 -2,-0.2 -4,-0.4 -0.343 51.9-151.2 -58.5 126.4 -16.7 24.7 -31.8 63 64 A R + 0 0 52 -6,-3.9 -6,-0.4 309,-0.1 2,-0.3 -0.874 38.9 130.5-106.3 102.9 -18.4 27.5 -29.9 64 65 A I - 0 0 3 -2,-0.7 -27,-0.3 11,-0.2 309,-0.1 -0.903 65.4 -73.6-138.4 168.9 -18.1 30.8 -31.7 65 66 A N - 0 0 50 -29,-2.6 -29,-0.1 -2,-0.3 -27,-0.1 -0.489 32.0-147.2 -69.6 129.4 -20.6 33.5 -32.7 66 67 A P S S+ 0 0 28 0, 0.0 9,-1.9 0, 0.0 2,-0.3 0.770 82.4 27.8 -66.1 -28.2 -22.8 32.5 -35.7 67 68 A T - 0 0 90 7,-0.2 2,-0.3 8,-0.1 7,-0.1 -0.863 68.3-154.7-131.1 165.3 -22.9 36.1 -36.9 68 69 A R > - 0 0 50 5,-0.4 3,-0.8 3,-0.3 2,-0.1 -0.961 30.3 -94.8-139.0 157.3 -20.8 39.2 -36.8 69 70 A E T 3 S+ 0 0 153 -2,-0.3 3,-0.1 1,-0.3 0, 0.0 -0.380 108.8 10.4 -69.6 148.4 -21.3 43.0 -36.9 70 71 A N T 3 S+ 0 0 176 1,-0.2 2,-0.3 -2,-0.1 -1,-0.3 0.895 109.3 117.3 47.7 45.0 -20.9 44.6 -40.3 71 72 A D < - 0 0 48 -3,-0.8 -3,-0.3 1,-0.1 -1,-0.2 -0.987 48.9-172.8-148.1 129.8 -20.7 41.1 -41.8 72 73 A E + 0 0 160 -2,-0.3 -1,-0.1 -3,-0.1 2,-0.1 0.569 61.6 99.3 -96.5 -12.1 -23.0 39.2 -44.2 73 74 A N - 0 0 66 1,-0.1 -5,-0.4 2,-0.0 2,-0.3 -0.348 67.0-128.1 -80.5 157.4 -21.2 35.9 -43.8 74 75 A T - 0 0 65 -7,-0.1 -7,-0.2 242,-0.1 -1,-0.1 -0.724 16.2-173.7-101.6 151.3 -22.3 32.9 -41.7 75 76 A Y + 0 0 11 -9,-1.9 -11,-0.2 -2,-0.3 -8,-0.1 -0.146 25.6 158.6-136.8 39.9 -20.1 31.1 -39.1 76 77 A Y - 0 0 61 -10,-0.2 2,-0.3 1,-0.1 -11,-0.1 -0.271 21.7-157.4 -67.4 152.6 -22.3 28.2 -38.1 77 78 A T - 0 0 5 296,-1.0 2,-0.5 -13,-0.1 298,-0.4 -0.787 23.3 -96.2-127.1 167.0 -20.7 25.1 -36.5 78 79 A T - 0 0 1 -2,-0.3 2,-0.8 296,-0.1 -16,-0.2 -0.766 28.9-149.0 -89.7 127.2 -21.7 21.5 -36.1 79 80 A A - 0 0 1 -2,-0.5 439,-2.0 -18,-0.1 440,-0.4 -0.854 21.0-164.0 -97.4 110.6 -23.3 20.5 -32.8 80 81 A F - 0 0 2 -20,-3.0 437,-0.3 -2,-0.8 3,-0.1 -0.376 31.8 -77.9 -90.1 165.4 -22.3 17.0 -31.9 81 82 A P - 0 0 0 0, 0.0 435,-0.2 0, 0.0 -1,-0.2 -0.291 62.5 -96.0 -51.8 147.4 -23.8 14.5 -29.4 82 83 A V >> - 0 0 2 433,-2.2 4,-2.3 282,-0.2 3,-1.2 -0.270 36.3-103.2 -68.5 160.5 -22.6 15.3 -25.9 83 84 A E H 3> S+ 0 0 2 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.823 119.0 58.1 -57.4 -38.5 -19.6 13.4 -24.5 84 85 A I H 3> S+ 0 0 1 47,-2.4 4,-1.0 1,-0.2 -1,-0.3 0.838 112.2 44.0 -64.3 -28.6 -21.6 11.0 -22.3 85 86 A M H <> S+ 0 0 0 -3,-1.2 4,-0.7 46,-0.4 -2,-0.2 0.880 111.1 52.8 -79.0 -41.3 -23.4 9.9 -25.5 86 87 A L H >< S+ 0 0 2 -4,-2.3 3,-1.0 1,-0.2 5,-0.5 0.896 108.9 51.3 -57.5 -39.8 -20.1 9.8 -27.4 87 88 A A H >< S+ 0 0 0 -4,-3.2 3,-1.7 1,-0.2 -1,-0.2 0.849 98.7 65.6 -66.9 -33.7 -18.7 7.6 -24.6 88 89 A S H 3< S+ 0 0 0 -4,-1.0 449,-2.6 1,-0.3 -1,-0.2 0.704 90.8 65.4 -63.3 -19.0 -21.8 5.3 -25.0 89 90 A T T << S- 0 0 0 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.760 84.2-157.6 -71.7 -24.4 -20.6 4.4 -28.5 90 91 A W < + 0 0 2 -3,-1.7 2,-0.6 -4,-0.4 -3,-0.1 0.801 48.3 134.5 48.5 31.7 -17.5 2.7 -26.9 91 92 A N > - 0 0 12 -5,-0.5 4,-2.0 1,-0.2 -1,-0.2 -0.888 38.5-177.5-121.8 100.9 -16.0 3.3 -30.4 92 93 A R H > S+ 0 0 70 -2,-0.6 4,-2.3 2,-0.2 5,-0.2 0.917 86.6 54.4 -58.8 -49.8 -12.5 4.7 -30.7 93 94 A E H > S+ 0 0 141 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.940 110.6 47.2 -50.6 -50.2 -12.5 4.9 -34.5 94 95 A L H > S+ 0 0 15 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.871 108.1 54.6 -61.9 -40.3 -15.7 7.0 -34.4 95 96 A L H X S+ 0 0 1 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.884 107.2 51.9 -62.1 -37.8 -14.3 9.3 -31.7 96 97 A E H X S+ 0 0 66 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.901 108.2 51.1 -64.0 -41.9 -11.4 10.0 -33.9 97 98 A E H X S+ 0 0 71 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.877 108.5 51.7 -61.8 -39.7 -13.7 10.8 -36.8 98 99 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.910 110.0 50.2 -63.9 -41.0 -15.6 13.2 -34.5 99 100 A G H X S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 -2,-0.2 0.904 109.6 49.7 -62.5 -43.9 -12.3 14.9 -33.6 100 101 A K H X S+ 0 0 71 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.950 111.2 49.6 -59.6 -49.3 -11.3 15.2 -37.3 101 102 A A H X S+ 0 0 4 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.938 116.4 40.8 -55.6 -52.6 -14.6 16.8 -38.1 102 103 A M H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.901 113.4 56.0 -60.9 -43.1 -14.4 19.3 -35.2 103 104 A G H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.871 103.4 53.3 -60.0 -39.5 -10.7 19.9 -35.9 104 105 A E H X S+ 0 0 35 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.903 111.4 46.3 -62.6 -41.0 -11.4 20.8 -39.5 105 106 A E H X S+ 0 0 0 -4,-1.4 4,-1.6 2,-0.2 6,-0.3 0.896 110.3 53.2 -69.1 -40.8 -13.9 23.5 -38.4 106 107 A V H <>S+ 0 0 0 -4,-2.7 5,-2.5 2,-0.2 3,-0.3 0.961 113.3 44.0 -55.1 -52.8 -11.5 24.7 -35.7 107 108 A R H ><5S+ 0 0 47 -4,-2.7 3,-1.6 1,-0.2 -2,-0.2 0.942 114.4 46.9 -58.5 -52.4 -8.7 25.2 -38.3 108 109 A E H 3<5S+ 0 0 15 -4,-2.6 208,-2.4 1,-0.3 -1,-0.2 0.680 107.9 55.9 -72.0 -16.8 -10.9 26.8 -41.0 109 110 A Y T 3<5S- 0 0 4 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.253 121.4-103.3 -97.0 12.5 -12.5 29.2 -38.6 110 111 A G T < 5S+ 0 0 3 -3,-1.6 2,-0.3 1,-0.3 -56,-0.2 0.660 73.1 142.0 81.7 18.4 -9.2 30.6 -37.5 111 112 A V < - 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0 0 140 -3,-1.4 -3,-0.2 1,-0.2 2,-0.2 0.824 42.6-164.4 52.9 36.1 -0.3 33.0 -41.1 312 313 A Y < - 0 0 91 -5,-2.0 2,-1.4 1,-0.1 -1,-0.2 -0.325 17.5-132.2 -58.5 120.8 -2.6 30.2 -42.4 313 314 A R - 0 0 229 -3,-0.2 2,-0.2 -2,-0.2 -1,-0.1 -0.616 26.0-156.7 -75.6 93.5 -5.4 31.7 -44.6 314 315 A Y - 0 0 65 -2,-1.4 -206,-0.1 1,-0.1 -205,-0.1 -0.476 10.5-141.3 -74.4 145.5 -8.4 30.0 -43.1 315 316 A S - 0 0 60 -2,-0.2 -206,-0.1 1,-0.1 -1,-0.1 0.724 14.6-140.6 -82.2 -24.3 -11.4 29.7 -45.4 316 317 A N S S+ 0 0 36 -208,-2.4 -207,-0.1 -211,-0.1 -242,-0.1 0.640 81.2 92.9 65.7 15.1 -14.3 30.3 -43.0 317 318 A K + 0 0 132 -209,-0.2 2,-0.1 -242,-0.1 -208,-0.1 -0.526 53.1 175.5-141.1 71.6 -16.1 27.6 -44.9 318 319 A P - 0 0 11 0, 0.0 2,-1.8 0, 0.0 3,-0.2 -0.361 49.3 -94.7 -69.5 155.4 -15.7 24.1 -43.4 319 320 A D > + 0 0 74 1,-0.2 4,-1.6 2,-0.1 5,-0.1 -0.539 51.3 171.8 -76.8 85.4 -17.6 21.2 -45.0 320 321 A L H > S+ 0 0 48 -2,-1.8 4,-2.7 1,-0.2 5,-0.2 0.900 73.0 56.0 -63.5 -43.2 -20.6 21.3 -42.7 321 322 A E H > S+ 0 0 145 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.895 109.2 46.9 -57.6 -42.4 -22.7 18.9 -44.7 322 323 A K H > S+ 0 0 112 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.851 113.7 49.6 -66.3 -33.5 -19.9 16.3 -44.4 323 324 A H H X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.827 102.5 60.1 -76.4 -31.7 -19.6 17.0 -40.7 324 325 A A H X S+ 0 0 12 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.863 102.9 53.7 -61.6 -37.1 -23.4 16.7 -40.2 325 326 A K H X S+ 0 0 158 -4,-1.2 4,-2.5 2,-0.2 -1,-0.2 0.937 107.6 48.8 -62.6 -48.2 -23.1 13.1 -41.4 326 327 A V H X S+ 0 0 20 -4,-1.3 4,-2.3 1,-0.2 -2,-0.2 0.910 109.5 53.4 -57.5 -42.7 -20.3 12.3 -38.9 327 328 A A H X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.877 108.8 49.8 -58.9 -39.4 -22.5 13.9 -36.2 328 329 A Y H X S+ 0 0 39 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.932 109.6 50.3 -65.5 -47.4 -25.4 11.5 -37.2 329 330 A E H X S+ 0 0 95 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.884 110.1 51.0 -57.6 -41.7 -23.1 8.5 -37.1 330 331 A A H X S+ 0 0 1 -4,-2.3 4,-0.6 1,-0.2 3,-0.2 0.941 112.9 43.6 -64.7 -48.6 -21.9 9.4 -33.6 331 332 A G H >X S+ 0 0 0 -4,-2.1 4,-1.1 1,-0.2 3,-0.7 0.866 110.0 58.5 -63.8 -36.0 -25.4 9.8 -32.2 332 333 A A H 3< S+ 0 0 5 -4,-2.5 203,-0.4 1,-0.2 204,-0.2 0.853 111.1 40.0 -63.0 -36.3 -26.5 6.6 -34.0 333 334 A E H 3< S+ 0 0 19 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.490 112.3 59.0 -91.2 -2.9 -23.9 4.5 -32.2 334 335 A G H << S+ 0 0 0 -3,-0.7 -2,-0.2 -4,-0.6 -1,-0.2 0.576 73.9 106.0-105.5 -14.6 -24.4 6.3 -28.9 335 336 A V < - 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