==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-MAY-10 3AI0 . COMPND 2 MOLECULE: BETA-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NEOTERMES KOSHUNENSIS; . AUTHOR W.-Y.JENG,C.-I.LIU,A.H.-J.WANG . 472 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17763.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 341 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 3.4 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 5 1 0 1 2 0 0 0 1 1 1 2 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 4 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 PARALLEL BRIDGES PER LADDER . 4 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 . 0 2 0 0 0 0 0 1 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 27 A T > 0 0 146 0, 0.0 3,-1.8 0, 0.0 405,-0.1 0.000 360.0 360.0 360.0 -38.4 -6.4 96.4 33.3 2 28 A V T 3 + 0 0 32 1,-0.3 404,-0.2 404,-0.1 403,-0.1 0.608 360.0 51.3 -66.5 -8.5 -6.7 95.1 29.7 3 29 A Y T 3 S+ 0 0 52 2,-0.1 463,-2.1 399,-0.1 2,-0.4 0.350 94.6 88.5-107.8 6.3 -8.0 91.9 31.3 4 30 A T B < S-A 465 0A 42 -3,-1.8 461,-0.2 461,-0.2 460,-0.1 -0.832 74.7-124.6-111.2 137.2 -10.6 93.5 33.5 5 31 A F - 0 0 2 459,-2.5 -2,-0.1 -2,-0.4 -3,-0.0 -0.567 34.7-103.8 -76.1 140.3 -14.2 94.2 32.6 6 32 A P > - 0 0 45 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.311 35.8-111.8 -56.2 150.6 -15.4 97.8 33.1 7 33 A D T 3 S+ 0 0 141 1,-0.3 -2,-0.1 -3,-0.1 457,-0.0 0.811 114.7 42.1 -56.5 -39.2 -17.6 98.1 36.2 8 34 A E T 3 S+ 0 0 165 2,-0.1 -1,-0.3 406,-0.0 2,-0.1 0.448 84.5 121.9 -89.4 -2.8 -20.9 98.8 34.4 9 35 A F < - 0 0 5 -3,-1.5 2,-0.5 1,-0.1 405,-0.2 -0.399 59.2-133.8 -64.9 134.7 -20.3 96.2 31.6 10 36 A K E -b 414 0B 69 403,-2.0 405,-2.8 -2,-0.1 2,-0.4 -0.815 21.7-172.1 -99.7 123.4 -23.1 93.6 31.5 11 37 A L E +b 415 0B 2 -2,-0.5 63,-3.0 403,-0.2 64,-0.9 -0.908 26.9 109.7-112.2 140.4 -22.3 89.9 31.2 12 38 A G E -bc 416 75B 0 403,-2.3 405,-2.3 -2,-0.4 2,-0.3 -0.791 51.9 -88.3-171.9-153.0 -24.7 87.1 30.7 13 39 A A E -bc 417 76B 0 62,-1.3 64,-2.2 403,-0.3 2,-0.3 -0.936 28.1-144.2-142.7 167.9 -26.1 84.5 28.3 14 40 A A E +bc 418 77B 0 403,-2.1 406,-2.1 -2,-0.3 405,-0.6 -0.930 14.3 174.1-140.1 155.8 -28.7 84.2 25.6 15 41 A T - 0 0 0 62,-2.2 2,-0.3 -2,-0.3 408,-0.0 -0.881 22.2-128.2-146.5 177.7 -31.4 81.9 24.0 16 42 A A > - 0 0 0 -2,-0.3 4,-1.1 62,-0.2 3,-0.3 -0.993 22.2-121.6-136.6 146.8 -34.1 82.0 21.3 17 43 A S H >> S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.3 3,-0.9 0.868 107.8 40.7 -56.6 -56.7 -37.8 80.9 21.7 18 44 A Y H 34 S+ 0 0 12 104,-0.3 4,-0.3 1,-0.2 -1,-0.3 0.820 112.8 58.2 -67.4 -28.4 -38.1 78.3 19.0 19 45 A Q H 34 S+ 0 0 0 -3,-0.3 405,-2.0 1,-0.1 -1,-0.2 0.758 126.0 11.4 -70.7 -24.0 -34.7 76.9 19.9 20 46 A I H << S+ 0 0 7 -4,-1.1 37,-2.5 -3,-0.9 35,-0.3 0.656 108.2 73.1-124.1 -29.2 -35.6 76.2 23.5 21 47 A E < + 0 0 8 -4,-3.0 37,-2.3 -5,-0.3 38,-0.4 0.843 54.2 179.4 -71.8 -41.6 -39.3 76.5 24.4 22 48 A G + 0 0 5 29,-0.4 31,-0.3 -5,-0.3 -1,-0.1 -0.395 45.6 107.2 66.5-148.3 -41.2 73.5 23.0 23 49 A A > + 0 0 7 29,-0.6 3,-1.2 1,-0.1 6,-0.2 0.869 46.1 171.8 46.0 45.1 -44.9 73.6 23.8 24 50 A W T 3 S+ 0 0 67 28,-1.1 -1,-0.1 1,-0.3 8,-0.1 0.668 75.0 17.7 -63.9 -28.0 -45.4 74.4 20.1 25 51 A D T > S+ 0 0 100 27,-0.2 3,-0.5 6,-0.1 -1,-0.3 0.126 96.4 130.1-128.5 22.9 -49.2 74.1 20.2 26 52 A E G X S- 0 0 64 -3,-1.2 3,-1.8 1,-0.2 4,-0.0 -0.502 72.3 -6.8 -86.7 142.7 -49.9 74.3 23.9 27 53 A N G 3 S- 0 0 87 1,-0.3 -1,-0.2 -2,-0.2 70,-0.2 0.840 132.5 -40.8 46.3 51.6 -52.4 76.6 25.6 28 54 A G G < S+ 0 0 47 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.350 88.3 151.6 88.8 -5.6 -53.5 78.6 22.6 29 55 A K < - 0 0 15 -3,-1.8 -1,-0.3 -6,-0.2 55,-0.2 -0.381 37.1-138.3 -62.9 135.2 -50.1 79.2 20.8 30 56 A G - 0 0 7 53,-2.5 2,-0.1 1,-0.1 58,-0.1 -0.450 26.6 -87.4 -89.0 166.5 -50.6 79.5 17.1 31 57 A P - 0 0 68 0, 0.0 96,-2.5 0, 0.0 97,-0.5 -0.433 40.0-163.8 -77.3 145.8 -48.3 78.0 14.4 32 58 A N B > -J 126 0C 0 94,-0.3 4,-2.1 95,-0.1 3,-0.3 -0.681 38.6 -93.2-119.0 177.6 -45.2 79.7 13.1 33 59 A I H > S+ 0 0 4 92,-2.3 4,-2.1 1,-0.2 91,-0.1 0.710 124.1 53.4 -69.7 -17.4 -43.1 79.2 10.0 34 60 A W H > S+ 0 0 2 2,-0.2 4,-2.6 91,-0.2 5,-0.3 0.824 105.6 53.0 -85.9 -34.9 -40.7 76.8 11.9 35 61 A D H > S+ 0 0 2 -3,-0.3 4,-2.0 2,-0.2 5,-0.3 0.948 113.7 45.9 -54.3 -47.0 -43.6 74.7 13.0 36 62 A T H X S+ 0 0 29 -4,-2.1 4,-2.8 2,-0.2 5,-0.5 0.942 113.7 47.1 -64.6 -46.8 -44.5 74.5 9.3 37 63 A L H X S+ 0 0 3 -4,-2.1 4,-2.5 1,-0.2 7,-0.2 0.948 115.7 43.0 -63.7 -47.0 -41.0 73.8 8.1 38 64 A T H < S+ 0 0 3 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.815 120.4 42.5 -75.0 -24.8 -40.2 71.1 10.6 39 65 A H H < S+ 0 0 75 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.861 126.1 29.7 -83.0 -41.2 -43.6 69.4 10.2 40 66 A E H < S+ 0 0 132 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.2 0.728 130.0 33.5 -91.8 -26.7 -44.0 69.7 6.4 41 67 A H >< + 0 0 62 -4,-2.5 3,-2.4 -5,-0.5 4,-0.2 -0.418 57.8 151.0-130.1 59.5 -40.3 69.5 5.3 42 68 A P G > S+ 0 0 60 0, 0.0 3,-1.7 0, 0.0 6,-0.4 0.758 70.7 73.4 -63.0 -18.3 -38.4 67.3 7.7 43 69 A D G 3 S+ 0 0 129 1,-0.3 4,-0.1 -3,-0.1 -5,-0.1 0.623 89.6 59.5 -66.4 -13.8 -36.2 66.5 4.7 44 70 A Y G < S+ 0 0 40 -3,-2.4 2,-0.4 -7,-0.2 -1,-0.3 0.544 100.0 67.6 -84.1 -14.0 -34.7 70.0 5.1 45 71 A V S X S- 0 0 10 -3,-1.7 3,-2.3 -4,-0.2 383,-0.2 -0.923 92.5-102.9-115.5 138.4 -33.5 69.3 8.7 46 72 A V G > S- 0 0 40 381,-2.6 3,-1.7 -2,-0.4 384,-0.3 -0.329 108.7 -0.7 -55.5 132.7 -30.8 67.0 10.0 47 73 A D G 3 S- 0 0 141 1,-0.3 -1,-0.3 382,-0.1 3,-0.1 0.578 116.1 -86.5 62.8 9.3 -32.5 63.8 11.5 48 74 A G G < S+ 0 0 32 -3,-2.3 -1,-0.3 -6,-0.4 -2,-0.2 0.845 76.5 176.9 60.9 32.6 -35.9 65.3 10.6 49 75 A A < - 0 0 12 -3,-1.7 2,-0.3 -7,-0.2 -1,-0.1 -0.250 14.2-164.0 -70.5 155.6 -35.8 67.1 14.0 50 76 A T - 0 0 37 -3,-0.1 4,-0.4 -11,-0.0 3,-0.4 -0.908 29.8-127.7-131.2 164.5 -38.4 69.5 15.2 51 77 A G S S+ 0 0 2 -2,-0.3 -29,-0.4 1,-0.2 -27,-0.1 0.082 71.1 120.1 -93.1 27.4 -38.7 72.1 17.9 52 78 A D S S- 0 0 50 1,-0.2 -28,-1.1 -30,-0.1 -29,-0.6 0.851 99.5 -1.7 -59.9 -41.2 -41.9 70.5 19.2 53 79 A I S > S+ 0 0 84 -3,-0.4 3,-2.6 -31,-0.3 4,-0.2 0.667 85.2 155.8-112.9 -48.3 -40.2 70.0 22.6 54 80 A A T 3 S- 0 0 1 -4,-0.4 -34,-0.2 1,-0.3 -33,-0.1 -0.299 85.0 -19.0 52.9-130.2 -36.6 71.3 22.3 55 81 A D T 3 S- 0 0 0 -35,-0.3 -1,-0.3 -36,-0.2 -34,-0.2 0.387 85.6-127.9 -83.8 -0.9 -35.4 72.2 25.8 56 82 A D X> + 0 0 29 -3,-2.6 4,-2.4 1,-0.1 3,-1.2 0.779 53.1 155.6 57.8 32.1 -39.0 72.4 27.1 57 83 A S H 3> + 0 0 0 -37,-2.5 4,-0.7 1,-0.3 -36,-0.2 0.675 61.1 72.5 -63.9 -17.8 -38.3 75.8 28.5 58 84 A Y H 34 S+ 0 0 19 -37,-2.3 -1,-0.3 -38,-0.2 3,-0.2 0.925 116.1 23.0 -58.4 -41.2 -42.0 76.6 28.3 59 85 A H H <4 S+ 0 0 86 -3,-1.2 3,-0.3 -38,-0.4 -2,-0.2 0.784 128.8 47.6 -90.9 -30.1 -42.4 74.3 31.3 60 86 A L H >X + 0 0 37 -4,-2.4 4,-1.5 1,-0.2 3,-1.3 0.107 65.6 122.8-105.1 21.3 -38.9 74.4 32.7 61 87 A Y H 3X S+ 0 0 33 -4,-0.7 4,-2.1 1,-0.3 -1,-0.2 0.819 72.6 60.0 -54.8 -30.8 -38.2 78.2 32.7 62 88 A K H 3> S+ 0 0 117 -3,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.862 103.4 51.8 -66.3 -32.7 -37.5 78.0 36.5 63 89 A E H <> S+ 0 0 93 -3,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.858 106.2 54.2 -67.8 -35.3 -34.7 75.6 35.8 64 90 A D H X S+ 0 0 3 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.918 109.5 47.4 -65.1 -41.5 -33.3 78.1 33.2 65 91 A V H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.904 107.9 56.6 -66.2 -38.2 -33.3 80.8 35.8 66 92 A K H X S+ 0 0 143 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.926 110.1 43.9 -57.8 -44.6 -31.6 78.4 38.3 67 93 A I H X S+ 0 0 13 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.853 111.0 54.1 -73.6 -31.5 -28.7 77.8 35.9 68 94 A L H X>S+ 0 0 0 -4,-2.1 5,-2.0 2,-0.2 4,-1.5 0.908 109.7 48.6 -65.3 -35.9 -28.4 81.5 35.1 69 95 A K H <5S+ 0 0 118 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.912 111.2 49.6 -69.2 -41.3 -28.2 82.2 38.8 70 96 A E H <5S+ 0 0 122 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.908 110.9 50.3 -60.7 -42.7 -25.5 79.5 39.1 71 97 A L H <5S- 0 0 1 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.811 109.9-125.9 -65.3 -29.1 -23.6 81.0 36.2 72 98 A G T <5 + 0 0 40 -4,-1.5 -3,-0.2 1,-0.2 -61,-0.1 0.701 42.4 177.0 86.2 21.7 -23.8 84.5 37.8 73 99 A A < - 0 0 6 -5,-2.0 -61,-0.2 -6,-0.2 -1,-0.2 -0.367 23.5-165.2 -60.6 134.4 -25.4 86.1 34.7 74 100 A Q S S+ 0 0 78 -63,-3.0 41,-2.8 1,-0.2 2,-0.3 0.692 78.6 27.0 -85.1 -29.7 -26.3 89.8 35.2 75 101 A V E -cd 12 115B 0 -64,-0.9 -62,-1.3 39,-0.2 2,-0.5 -0.986 64.2-158.2-136.2 142.4 -28.5 89.8 32.1 76 102 A Y E -cd 13 116B 1 39,-2.4 41,-2.4 -2,-0.3 2,-0.6 -0.987 10.3-159.0-122.1 115.3 -30.5 87.1 30.3 77 103 A R E +cd 14 117B 0 -64,-2.2 -62,-2.2 -2,-0.5 2,-0.3 -0.880 25.1 156.5 -96.0 121.1 -31.3 87.7 26.7 78 104 A F E - d 0 118B 5 39,-2.2 41,-2.8 -2,-0.6 2,-0.3 -0.899 32.7-123.4-133.2 165.9 -34.3 85.6 25.4 79 105 A S E - d 0 119B 2 -2,-0.3 2,-0.4 39,-0.2 41,-0.2 -0.778 15.6-127.3-114.0 157.6 -36.8 86.0 22.6 80 106 A I - 0 0 0 39,-2.1 2,-0.8 -2,-0.3 42,-0.3 -0.869 21.6-125.3-101.3 133.5 -40.6 86.1 22.7 81 107 A S >> - 0 0 2 -2,-0.4 3,-1.3 1,-0.2 4,-1.2 -0.733 15.8-154.1 -77.9 111.9 -42.6 83.8 20.4 82 108 A W H >> S+ 0 0 2 -2,-0.8 4,-3.2 1,-0.3 3,-0.8 0.901 93.6 48.5 -54.7 -48.3 -44.9 86.1 18.3 83 109 A A H 34 S+ 0 0 0 41,-0.5 -53,-2.5 1,-0.3 -1,-0.3 0.658 103.9 60.1 -73.3 -11.8 -47.5 83.3 17.8 84 110 A R H <4 S+ 0 0 1 -3,-1.3 14,-0.4 -55,-0.2 -1,-0.3 0.774 117.6 32.4 -76.0 -31.1 -47.5 82.4 21.5 85 111 A V H << S+ 0 0 0 -4,-1.2 10,-2.9 -3,-0.8 -2,-0.2 0.848 136.5 22.6 -89.9 -46.0 -48.6 86.0 22.2 86 112 A L S >< S- 0 0 0 -4,-3.2 3,-2.3 8,-0.2 -1,-0.3 -0.858 71.5-171.5-123.0 92.2 -50.7 86.8 19.1 87 113 A P T 3 S+ 0 0 18 0, 0.0 41,-0.3 0, 0.0 -1,-0.1 0.744 87.1 43.2 -65.0 -22.2 -51.7 83.4 17.8 88 114 A E T 3 S- 0 0 98 2,-0.4 2,-1.6 5,-0.4 3,-0.1 0.268 107.2-124.6 -99.1 2.2 -53.1 84.9 14.6 89 115 A G S < S+ 0 0 1 -3,-2.3 2,-0.1 -7,-0.2 58,-0.0 -0.272 87.4 89.4 82.7 -54.4 -50.2 87.3 14.1 90 116 A H S > S- 0 0 65 -2,-1.6 3,-0.7 1,-0.1 -2,-0.4 -0.329 91.6-112.3 -63.6 161.3 -52.6 90.3 14.0 91 117 A D T 3 S+ 0 0 70 1,-0.2 -1,-0.1 -3,-0.1 3,-0.1 0.310 90.6 99.5 -89.5 17.9 -53.4 91.9 17.3 92 118 A N T 3 S+ 0 0 111 1,-0.2 2,-0.5 -6,-0.1 -1,-0.2 0.836 86.3 40.7 -70.2 -34.6 -57.1 91.0 17.5 93 119 A I < - 0 0 86 -3,-0.7 2,-0.5 2,-0.0 -5,-0.4 -0.976 66.5-168.2-122.0 122.4 -56.4 88.0 19.8 94 120 A V - 0 0 61 -2,-0.5 2,-0.9 -8,-0.2 -8,-0.2 -0.932 21.4-136.5-107.2 121.2 -54.0 88.2 22.7 95 121 A N >> - 0 0 24 -10,-2.9 4,-1.8 -2,-0.5 3,-0.9 -0.722 10.1-160.5 -80.9 107.4 -53.2 84.8 24.2 96 122 A Q H 3> S+ 0 0 113 -2,-0.9 4,-2.8 1,-0.3 5,-0.2 0.801 89.8 61.2 -60.0 -30.8 -53.3 85.3 28.0 97 123 A D H 3> S+ 0 0 40 -70,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.898 105.6 48.0 -62.1 -39.2 -51.3 82.1 28.5 98 124 A G H <> S+ 0 0 0 -3,-0.9 4,-2.3 -14,-0.4 5,-0.3 0.910 111.4 48.9 -65.7 -45.8 -48.5 83.6 26.5 99 125 A I H X S+ 0 0 2 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.945 112.9 48.4 -58.1 -45.6 -48.6 86.8 28.5 100 126 A D H X S+ 0 0 69 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.909 109.4 53.7 -63.7 -40.0 -48.6 84.8 31.8 101 127 A Y H X S+ 0 0 10 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.960 112.2 41.3 -61.7 -53.2 -45.6 82.7 30.6 102 128 A Y H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.880 114.6 52.1 -67.8 -34.0 -43.3 85.6 29.8 103 129 A N H X S+ 0 0 29 -4,-2.4 4,-3.0 -5,-0.3 5,-0.3 0.920 108.6 52.3 -62.4 -40.8 -44.4 87.5 32.9 104 130 A N H X S+ 0 0 73 -4,-2.8 4,-2.1 -5,-0.2 -2,-0.2 0.937 112.6 44.6 -61.9 -40.7 -43.6 84.4 34.9 105 131 A L H X S+ 0 0 6 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.948 114.5 48.0 -67.0 -49.6 -40.1 84.2 33.4 106 132 A I H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.931 113.7 47.3 -56.7 -47.1 -39.5 88.0 33.8 107 133 A N H X S+ 0 0 73 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.891 110.7 51.5 -65.1 -36.5 -40.6 87.9 37.4 108 134 A E H X S+ 0 0 56 -4,-2.1 4,-0.8 -5,-0.3 -1,-0.2 0.914 110.4 50.0 -66.6 -41.2 -38.5 84.8 38.2 109 135 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.4 2,-0.2 3,-1.2 0.964 112.0 46.6 -58.1 -53.6 -35.4 86.6 36.7 110 136 A L H ><5S+ 0 0 75 -4,-2.5 3,-1.9 1,-0.3 -2,-0.2 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102.1 12.6 205 231 A R H X S+ 0 0 89 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.910 111.1 49.7 -61.8 -40.5 -41.9 101.9 13.4 206 232 A I H X S+ 0 0 4 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.926 111.2 48.0 -65.7 -43.1 -41.2 100.0 16.6 207 233 A Y H X S+ 0 0 22 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.954 113.2 47.3 -65.2 -43.7 -38.6 102.5 17.8 208 234 A H H X S+ 0 0 42 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.885 109.5 55.1 -62.4 -38.7 -40.9 105.5 17.1 209 235 A L H X S+ 0 0 4 -4,-2.3 4,-2.9 -5,-0.2 5,-0.5 0.914 106.9 50.0 -58.4 -45.4 -43.7 103.7 18.9 210 236 A Y H X>S+ 0 0 0 -4,-2.2 5,-2.8 1,-0.2 4,-2.1 0.966 112.1 48.2 -59.6 -49.4 -41.5 103.3 22.0 211 237 A D H <5S+ 0 0 68 -4,-2.5 5,-0.4 1,-0.2 -1,-0.2 0.905 119.5 38.3 -53.1 -48.3 -40.6 107.0 21.8 212 238 A Q H <5S+ 0 0 139 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.869 130.6 20.3 -76.7 -37.8 -44.3 108.0 21.4 213 239 A E H <5S+ 0 0 92 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.604 132.5 13.9-111.6 -14.9 -46.2 105.7 23.7 214 240 A F T X5S+ 0 0 27 -4,-2.1 4,-2.9 -5,-0.5 3,-0.4 0.689 92.2 82.6-137.8 -29.7 -43.7 104.2 26.3 215 241 A R H > S- 0 0 34 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.300 70.1-122.3 -73.8 157.7 -3.9 94.7 -2.6 238 264 A A H > S+ 0 0 60 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.900 114.1 55.5 -60.7 -39.0 -6.2 97.7 -2.9 239 265 A E H > S+ 0 0 118 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.881 108.4 45.1 -63.5 -41.7 -8.6 95.6 -5.0 240 266 A D H > S+ 0 0 13 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.904 111.6 53.5 -72.4 -34.7 -8.9 92.9 -2.3 241 267 A R H X S+ 0 0 116 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.928 106.4 53.3 -60.6 -40.9 -9.4 95.6 0.3 242 268 A A H X S+ 0 0 52 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.888 106.0 53.7 -59.3 -38.4 -12.2 97.0 -1.9 243 269 A S H X S+ 0 0 2 -4,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.869 106.6 51.4 -68.5 -33.7 -13.9 93.6 -1.9 244 270 A C H X S+ 0 0 11 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.861 108.3 50.9 -68.3 -40.0 -13.8 93.4 1.9 245 271 A E H X S+ 0 0 76 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.906 108.1 53.8 -62.9 -40.8 -15.5 96.9 2.1 246 272 A N H X S+ 0 0 26 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.925 107.7 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