==== 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 HYDROLASE 13-FEB-02 1ITX . COMPND 2 MOLECULE: GLYCOSYL HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CIRCULANS; . AUTHOR F.IWAHORI,T.MATSUMOTO,T.WATANABE,T.NONAKA . 419 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 287 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 1 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 . 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 . 27 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 24.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.4 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 4 0 2 0 1 0 1 1 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 3 3 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 . 3 1 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 1 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 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 33 A L 0 0 224 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 132.3 -8.9 41.1 21.4 2 34 A Q - 0 0 173 1,-0.1 2,-0.2 0, 0.0 0, 0.0 -0.486 360.0 -90.4 -56.2 140.9 -12.3 40.1 20.3 3 35 A P - 0 0 121 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.439 53.3-116.3 -62.4 128.5 -13.4 36.8 21.8 4 36 A A - 0 0 96 -2,-0.2 2,-0.2 1,-0.1 0, 0.0 -0.294 23.2-102.1 -75.6 148.0 -12.3 34.1 19.3 5 37 A T - 0 0 122 1,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.451 37.6-120.7 -70.2 133.4 -14.6 31.8 17.3 6 38 A A + 0 0 95 -2,-0.2 2,-0.3 3,-0.0 -1,-0.1 -0.546 35.1 177.6 -76.3 136.8 -14.8 28.3 18.6 7 39 A E > - 0 0 115 -2,-0.2 3,-1.8 1,-0.1 4,-0.3 -0.981 43.9-111.9-138.2 151.5 -13.7 25.5 16.3 8 40 A A G > S+ 0 0 90 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.851 118.0 60.3 -47.0 -37.5 -13.4 21.8 16.8 9 41 A A G > S+ 0 0 22 1,-0.3 3,-3.0 2,-0.2 -1,-0.3 0.811 80.5 81.1 -64.0 -31.2 -9.7 22.2 16.4 10 42 A D G < S+ 0 0 101 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.715 92.0 57.6 -47.2 -17.1 -9.5 24.5 19.5 11 43 A S G < S+ 0 0 88 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.343 71.8 121.3-105.5 6.6 -9.6 21.2 21.3 12 44 A Y < - 0 0 43 -3,-3.0 2,-0.3 1,-0.1 385,-0.3 -0.468 56.6-133.0 -67.2 140.9 -6.5 19.3 20.0 13 45 A K E -a 397 0A 57 383,-2.5 385,-2.2 -2,-0.1 2,-0.4 -0.708 16.0-166.5 -87.5 146.0 -4.0 18.3 22.6 14 46 A I E -a 398 0A 5 -2,-0.3 25,-2.6 383,-0.2 26,-2.0 -0.942 11.2-170.4-131.6 107.7 -0.3 18.8 22.2 15 47 A V E -ab 399 40A 0 383,-2.7 385,-2.6 -2,-0.4 2,-0.5 -0.888 3.1-169.4-108.3 107.9 1.5 16.8 24.9 16 48 A G E -ab 400 41A 0 24,-2.5 26,-2.0 -2,-0.7 2,-0.4 -0.864 14.0-136.5-102.5 133.7 5.2 17.6 25.1 17 49 A Y E - b 0 42A 4 383,-2.2 386,-2.9 -2,-0.5 385,-0.4 -0.669 11.9-166.1 -84.7 139.0 7.7 15.6 27.2 18 50 A Y E - b 0 43A 0 24,-2.7 26,-2.6 -2,-0.4 2,-0.4 -0.977 13.8-147.7-117.9 113.6 10.3 17.3 29.3 19 51 A P E > - b 0 44A 0 0, 0.0 3,-2.3 0, 0.0 4,-0.3 -0.697 12.5-136.1 -83.3 131.5 13.1 14.8 30.5 20 52 A S G > S+ 0 0 6 24,-3.2 3,-1.4 -2,-0.4 25,-0.1 0.823 101.6 61.5 -56.0 -33.2 14.4 15.8 33.9 21 53 A W G > >S+ 0 0 83 23,-0.3 3,-1.9 1,-0.3 5,-0.5 0.575 78.5 84.7 -76.0 -8.4 18.0 15.2 32.8 22 54 A A G < 5S+ 0 0 0 -3,-2.3 6,-2.6 1,-0.3 -1,-0.3 0.788 80.8 67.5 -58.8 -26.2 17.7 17.9 30.2 23 55 A A G < 5S+ 0 0 5 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.496 96.0 61.7 -75.2 -4.9 18.6 20.3 33.0 24 56 A Y T X 5S- 0 0 97 -3,-1.9 3,-2.4 4,-0.1 4,-0.1 0.403 124.8 -22.0 -89.9-129.7 22.1 18.8 33.3 25 57 A G T 3 5S+ 0 0 53 1,-0.3 -3,-0.1 2,-0.1 -2,-0.1 0.706 128.4 68.4 -60.2 -27.0 24.6 18.9 30.3 26 58 A R T 3 - 0 0 41 -2,-0.5 3,-1.9 -6,-0.1 4,-0.4 -0.502 36.1-111.8 -94.8 159.6 15.9 24.0 31.5 30 62 A V G > S+ 0 0 1 1,-0.3 3,-2.0 2,-0.2 -1,-0.1 0.902 118.1 61.4 -54.3 -38.1 12.2 24.0 32.2 31 63 A A G 3 S+ 0 0 62 1,-0.3 -1,-0.3 3,-0.0 78,-0.0 0.603 93.7 64.5 -69.1 -12.3 12.3 27.8 32.1 32 64 A D G < S+ 0 0 81 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.611 80.9 104.7 -79.0 -16.3 13.4 27.5 28.4 33 65 A I < - 0 0 8 -3,-2.0 3,-0.1 -4,-0.4 371,-0.0 -0.438 67.9-141.8 -67.8 137.1 10.0 25.9 27.5 34 66 A D > - 0 0 36 1,-0.1 3,-1.9 -2,-0.1 4,-0.2 -0.888 12.9-163.5 -95.3 105.2 7.6 28.1 25.6 35 67 A P G > S+ 0 0 13 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.751 80.1 74.8 -64.9 -23.1 4.3 27.0 27.2 36 68 A T G 3 S+ 0 0 67 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.680 89.0 61.7 -63.0 -13.5 2.3 28.5 24.5 37 69 A K G < S+ 0 0 38 -3,-1.9 2,-0.3 2,-0.0 -1,-0.3 0.628 105.5 42.5 -88.7 -12.4 3.3 25.7 22.2 38 70 A V < - 0 0 11 -3,-1.6 -23,-0.2 -4,-0.2 3,-0.1 -0.875 54.3-153.7-132.2 158.9 1.8 22.8 24.2 39 71 A T S S+ 0 0 46 -25,-2.6 85,-1.6 1,-0.4 2,-0.3 0.689 88.9 18.3 -96.9 -29.6 -1.4 22.0 26.1 40 72 A H E -bc 15 124A 20 -26,-2.0 -24,-2.5 83,-0.2 2,-0.5 -0.994 62.8-151.4-141.4 146.0 0.2 19.5 28.5 41 73 A I E -bc 16 125A 0 83,-2.1 85,-2.8 -2,-0.3 2,-0.6 -0.989 9.0-154.3-117.7 127.0 3.7 18.7 29.6 42 74 A N E -bc 17 126A 0 -26,-2.0 -24,-2.7 -2,-0.5 2,-0.6 -0.904 14.1-144.8 -94.4 122.2 4.6 15.2 30.7 43 75 A Y E -bc 18 127A 1 83,-3.0 85,-2.6 -2,-0.6 2,-0.6 -0.783 23.1-121.1 -91.6 119.7 7.6 15.3 33.2 44 76 A A E +bc 19 128A 0 -26,-2.6 -24,-3.2 -2,-0.6 -23,-0.3 -0.905 67.6 15.0-108.1 115.3 9.8 12.3 32.6 45 77 A F E + 0 0 22 83,-0.7 42,-0.6 -2,-0.6 2,-0.3 0.676 34.7 156.6-147.7 162.0 10.1 10.6 35.1 46 78 A A E -Dc 86 129A 0 82,-2.6 84,-2.1 -3,-0.3 40,-0.2 -0.683 36.7-148.8 -95.5 161.5 9.1 9.5 38.5 47 79 A D E -D 85 0A 3 38,-2.7 38,-2.4 -2,-0.3 2,-0.4 -0.630 12.6-105.4-123.6-176.6 10.0 6.0 39.6 48 80 A I E -D 84 0A 2 36,-0.2 7,-0.4 -2,-0.2 2,-0.3 -0.961 27.4-132.5-120.5 128.1 8.8 3.2 41.9 49 81 A a + 0 0 0 34,-2.9 33,-2.7 -2,-0.4 2,-0.3 -0.586 25.4 175.7 -79.5 139.3 10.2 2.3 45.3 50 82 A W B > S-J 53 0B 45 3,-2.9 3,-1.6 -2,-0.3 19,-0.1 -0.956 72.2 -13.5-143.9 120.8 11.0 -1.3 46.1 51 83 A N T 3 S- 0 0 128 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.830 127.1 -56.6 54.6 37.0 12.7 -2.3 49.3 52 84 A G T 3 S+ 0 0 21 27,-0.3 17,-2.3 1,-0.3 2,-0.3 0.467 123.1 80.8 82.1 0.1 13.7 1.3 50.0 53 85 A I E < -JK 50 68B 76 -3,-1.6 -3,-2.9 15,-0.3 2,-0.3 -0.827 57.2-159.1-128.9 170.2 15.6 1.9 46.8 54 86 A H E + K 0 67B 6 13,-2.6 13,-2.4 -2,-0.3 2,-0.3 -0.992 39.4 62.2-148.3 158.7 14.6 2.7 43.2 55 87 A G E S- K 0 66B 7 -7,-0.4 11,-0.2 -2,-0.3 -7,-0.1 -0.800 70.3 -83.2 123.9-162.4 16.0 2.4 39.7 56 88 A N E - K 0 65B 7 9,-1.3 9,-0.6 7,-0.4 7,-0.1 -0.899 20.1-170.7-149.9 108.5 17.2 -0.3 37.4 57 89 A P + 0 0 84 0, 0.0 9,-0.1 0, 0.0 -1,-0.1 0.452 42.1 135.7 -80.1 4.1 20.7 -2.0 37.4 58 90 A D > - 0 0 20 1,-0.2 3,-1.8 75,-0.2 5,-0.2 -0.300 48.9-150.1 -57.3 117.7 20.0 -3.8 34.1 59 91 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.575 89.9 69.7 -73.1 -5.4 23.3 -3.3 32.2 60 92 A S T 3 S+ 0 0 73 3,-0.1 -2,-0.1 2,-0.0 120,-0.0 0.508 90.5 77.8 -85.2 -6.7 21.6 -3.4 28.9 61 93 A G S < S- 0 0 10 -3,-1.8 72,-0.0 -5,-0.1 71,-0.0 -0.592 90.6-115.6 -94.8 165.1 20.0 -0.1 29.7 62 94 A P S S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 71,-0.0 0.572 106.6 38.8 -76.7 -10.8 21.6 3.3 29.4 63 95 A N + 0 0 71 -5,-0.2 2,-2.2 -7,-0.1 -7,-0.4 -0.561 65.1 176.8-140.9 71.4 21.5 4.2 33.2 64 96 A P + 0 0 64 0, 0.0 2,-0.3 0, 0.0 -9,-0.0 -0.391 41.6 114.9 -80.7 69.4 22.2 1.0 35.2 65 97 A V E -K 56 0B 57 -2,-2.2 -9,-1.3 -9,-0.6 2,-0.3 -0.968 46.3-157.9-140.8 144.6 22.1 2.7 38.7 66 98 A T E -K 55 0B 64 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.883 10.1-175.6-121.1 161.1 19.9 2.6 41.8 67 99 A W E -K 54 0B 89 -13,-2.4 -13,-2.6 -2,-0.3 2,-0.1 -0.946 35.2 -88.2-144.5 160.7 19.4 5.1 44.6 68 100 A T E -K 53 0B 50 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.3 -0.410 50.1-100.2 -68.8 153.3 17.6 5.2 47.9 69 101 A a - 0 0 0 -17,-2.3 8,-2.6 8,-0.2 2,-0.3 -0.629 56.2-178.7 -71.3 131.8 14.0 6.4 47.8 70 102 A Q B -L 76 0C 36 -2,-0.3 16,-0.6 16,-0.3 6,-0.2 -0.875 26.6-121.6-137.4 160.2 14.0 10.0 48.9 71 103 A N > - 0 0 30 4,-2.3 3,-2.1 -2,-0.3 22,-0.1 -0.185 54.4 -77.9 -89.0-173.2 11.9 13.0 49.6 72 104 A E T 3 S+ 0 0 32 1,-0.3 35,-0.2 2,-0.1 21,-0.1 0.633 130.6 55.9 -68.2 -14.0 12.1 16.4 48.0 73 105 A K T 3 S- 0 0 108 2,-0.1 -1,-0.3 33,-0.1 3,-0.1 0.223 119.0-107.6 -99.2 10.7 15.1 17.3 50.1 74 106 A S S < S+ 0 0 45 -3,-2.1 2,-0.4 1,-0.3 -2,-0.1 0.720 74.1 142.0 67.7 26.1 17.1 14.3 48.9 75 107 A Q - 0 0 118 1,-0.1 -4,-2.3 14,-0.0 -1,-0.3 -0.794 58.5-105.5 -99.0 137.7 16.6 12.6 52.3 76 108 A T B -L 70 0C 94 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.3 -0.369 39.5-166.0 -63.2 136.3 16.1 8.9 52.5 77 109 A I - 0 0 53 -8,-2.6 2,-0.7 -25,-0.2 -8,-0.2 -0.876 21.5-131.1-123.8 152.7 12.5 7.9 53.3 78 110 A N + 0 0 161 -2,-0.3 -8,-0.0 -27,-0.0 -2,-0.0 -0.910 42.6 157.7-104.6 103.1 10.9 4.6 54.3 79 111 A V - 0 0 27 -2,-0.7 -27,-0.3 4,-0.1 -28,-0.1 -0.908 43.7 -93.4-125.8 154.4 7.9 4.0 52.0 80 112 A P > - 0 0 77 0, 0.0 3,-1.9 0, 0.0 -31,-0.2 -0.318 52.4 -84.4 -69.1 151.4 6.0 0.8 51.1 81 113 A N T 3 S+ 0 0 47 1,-0.3 -31,-0.2 -33,-0.1 69,-0.1 -0.244 117.1 35.0 -51.5 132.0 6.9 -1.2 48.0 82 114 A G T 3 S+ 0 0 0 -33,-2.7 -1,-0.3 1,-0.3 2,-0.2 0.292 81.2 141.3 100.3 -5.3 5.0 0.3 45.0 83 115 A T < - 0 0 17 -3,-1.9 -34,-2.9 -34,-0.3 2,-0.4 -0.492 54.9-122.5 -70.9 131.2 5.2 3.9 46.1 84 116 A I E -D 48 0A 10 66,-0.3 2,-0.3 67,-0.3 -36,-0.2 -0.630 39.4-176.4 -70.9 128.9 5.8 6.5 43.4 85 117 A V E -D 47 0A 5 -38,-2.4 -38,-2.7 -2,-0.4 -14,-0.1 -0.886 35.4 -83.9-126.6 155.6 9.0 8.4 44.3 86 118 A L E -D 46 0A 3 -16,-0.6 -16,-0.3 -2,-0.3 -40,-0.2 -0.356 33.9-146.2 -52.8 132.7 10.9 11.3 42.8 87 119 A G S S+ 0 0 3 -42,-0.6 -1,-0.2 1,-0.3 -41,-0.1 0.852 89.6 6.6 -72.6 -34.3 13.2 9.9 40.1 88 120 A D S > S- 0 0 41 -43,-0.2 4,-2.9 1,-0.1 3,-0.3 -0.662 70.6-171.1-150.5 79.6 16.0 12.5 40.7 89 121 A P H >>S+ 0 0 7 0, 0.0 4,-2.8 0, 0.0 5,-1.4 0.853 81.0 57.0 -47.8 -46.9 15.2 14.6 43.8 90 122 A W H >>S+ 0 0 138 1,-0.2 5,-2.7 3,-0.2 4,-1.1 0.964 119.2 28.9 -54.5 -53.5 18.0 17.0 43.3 91 123 A I H 45S+ 0 0 2 -3,-0.3 18,-3.1 3,-0.2 -1,-0.2 0.815 122.0 53.3 -77.2 -30.3 17.0 18.1 39.9 92 124 A D H <5S- 0 0 2 -4,-2.9 18,-2.8 16,-0.2 19,-0.5 0.901 137.3 -11.0 -70.1 -43.7 13.3 17.5 40.4 93 125 A T H <5S+ 0 0 2 -4,-2.8 14,-2.6 -5,-0.3 -3,-0.2 0.469 124.2 63.7-138.1 -9.5 12.8 19.5 43.6 94 126 A G T < - 0 0 34 -2,-0.2 3,-2.5 11,-0.1 11,-0.0 -0.823 45.0 -53.7-135.5 170.4 16.2 28.7 39.8 98 130 A A T 3 S+ 0 0 87 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 -0.234 125.0 25.1 -53.4 128.3 15.2 32.4 39.1 99 131 A G T 3 S+ 0 0 60 1,-0.4 -1,-0.3 -3,-0.0 2,-0.2 0.124 93.5 117.8 102.6 -19.4 12.2 33.3 41.3 100 132 A D < - 0 0 24 -3,-2.5 -1,-0.4 2,-0.0 2,-0.3 -0.490 40.5-175.5 -75.5 144.5 12.8 30.7 43.9 101 133 A T - 0 0 83 -2,-0.2 3,-0.3 -3,-0.1 -4,-0.1 -0.895 42.9-100.3-131.2 177.7 13.5 31.9 47.5 102 134 A W S S+ 0 0 223 -2,-0.3 2,-1.8 1,-0.2 -1,-0.1 0.890 110.3 73.4 -63.7 -31.4 14.4 30.1 50.6 103 135 A D S S+ 0 0 115 -3,-0.0 -1,-0.2 2,-0.0 0, 0.0 -0.414 77.4 89.5 -87.1 55.6 10.8 30.3 51.8 104 136 A Q S S- 0 0 46 -2,-1.8 3,-0.1 -3,-0.3 -4,-0.0 -0.978 73.8-126.5-147.6 147.1 9.1 27.8 49.5 105 137 A P S S+ 0 0 107 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.846 88.0 15.9 -62.2 -38.7 8.5 24.1 49.9 106 138 A I + 0 0 17 2,-0.1 -12,-0.1 4,-0.0 2,-0.1 -0.972 54.4 171.9-140.6 152.0 10.0 22.9 46.7 107 139 A A > + 0 0 9 -14,-2.6 4,-1.8 -2,-0.3 3,-0.2 -0.106 39.2 84.4-123.3-135.8 12.3 24.1 44.0 108 140 A G H > S- 0 0 0 -13,-2.8 4,-1.6 -14,-0.2 -16,-0.2 0.018 101.3 -41.7 66.0-170.5 13.8 22.2 41.1 109 141 A N H > S+ 0 0 0 -18,-3.1 4,-1.9 1,-0.2 -1,-0.2 0.846 134.6 58.8 -59.7 -38.3 12.4 21.4 37.7 110 142 A I H > S+ 0 0 0 -18,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.930 104.8 47.8 -65.1 -44.0 9.0 20.7 39.2 111 143 A N H X S+ 0 0 38 -4,-1.8 4,-2.0 -19,-0.5 -1,-0.2 0.901 109.7 55.4 -62.5 -35.5 8.5 24.1 40.8 112 144 A Q H X S+ 0 0 8 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.854 103.7 54.4 -64.7 -33.9 9.6 25.6 37.5 113 145 A L H X S+ 0 0 1 -4,-1.9 4,-0.9 2,-0.2 -1,-0.2 0.915 107.9 49.4 -62.4 -41.9 6.8 23.6 35.8 114 146 A N H >X S+ 0 0 25 -4,-1.9 4,-1.9 1,-0.2 3,-0.5 0.874 106.7 56.4 -66.6 -32.4 4.3 25.1 38.2 115 147 A K H 3X S+ 0 0 79 -4,-2.0 4,-2.2 1,-0.2 5,-0.2 0.873 99.4 59.3 -63.4 -37.5 5.8 28.6 37.4 116 148 A L H 3X S+ 0 0 14 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.826 106.6 49.0 -60.3 -30.8 5.0 28.0 33.7 117 149 A K H << S+ 0 0 23 -4,-0.9 -2,-0.2 -3,-0.5 -1,-0.2 0.925 105.2 55.2 -72.5 -45.6 1.4 27.7 34.8 118 150 A Q H < S+ 0 0 161 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.917 118.6 36.0 -52.8 -44.1 1.4 30.8 36.8 119 151 A T H < S+ 0 0 81 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.760 131.8 31.2 -81.7 -26.6 2.6 32.6 33.7 120 152 A N S >< S- 0 0 44 -4,-1.6 3,-2.1 -5,-0.2 -1,-0.3 -0.738 73.2-174.8-132.8 78.2 0.5 30.5 31.3 121 153 A P T 3 S+ 0 0 97 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.569 74.8 65.7 -61.1 -11.3 -2.6 29.5 33.2 122 154 A N T 3 S+ 0 0 155 -5,-0.1 -5,-0.1 2,-0.0 2,-0.0 0.686 80.5 104.6 -80.2 -17.0 -4.0 27.2 30.5 123 155 A L < - 0 0 6 -3,-2.1 2,-0.4 -7,-0.2 -83,-0.2 -0.316 53.4-158.6 -67.5 143.6 -1.2 24.7 30.8 124 156 A K E -c 40 0A 85 -85,-1.6 -83,-2.1 -2,-0.0 2,-0.4 -0.943 5.4-149.5-117.7 145.3 -1.5 21.3 32.5 125 157 A T E -c 41 0A 0 -2,-0.4 40,-2.7 -85,-0.2 41,-0.8 -0.918 10.4-170.6-116.0 143.7 1.3 19.2 33.9 126 158 A I E -ce 42 166A 0 -85,-2.8 -83,-3.0 -2,-0.4 2,-0.6 -0.992 19.3-133.7-133.5 134.9 1.4 15.4 34.2 127 159 A I E -ce 43 167A 2 39,-2.3 41,-2.9 -2,-0.4 2,-0.5 -0.808 19.6-149.1 -90.4 124.8 4.0 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A F H <> S+ 0 0 0 -3,-0.8 4,-2.8 1,-0.2 5,-0.2 0.906 87.1 51.5 -56.2 -43.5 5.4 -2.3 37.0 139 171 A S H > S+ 0 0 0 -4,-0.5 4,-1.0 44,-0.4 -1,-0.2 0.908 110.8 48.2 -60.8 -42.6 4.6 -6.0 36.8 140 172 A D H 4 S+ 0 0 20 1,-0.2 4,-0.4 2,-0.2 3,-0.4 0.920 113.6 47.2 -64.2 -42.4 5.4 -6.4 40.5 141 173 A V H >< S+ 0 0 0 -4,-2.6 3,-0.7 1,-0.2 -2,-0.2 0.924 114.6 45.9 -61.8 -47.3 3.2 -3.4 41.4 142 174 A A H 3< S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.643 95.2 81.4 -73.6 -12.8 0.3 -4.5 39.2 143 175 A A T 3< S+ 0 0 25 -4,-1.0 2,-0.3 -3,-0.4 -1,-0.2 0.717 94.8 28.7 -72.7 -24.3 0.4 -8.1 40.4 144 176 A T S <> S- 0 0 74 -3,-0.7 4,-2.1 -4,-0.4 5,-0.2 -0.953 74.3-118.2-138.3 159.3 -1.5 -7.8 43.7 145 177 A A H > S+ 0 0 64 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.880 109.9 56.9 -59.3 -40.5 -4.2 -5.7 45.2 146 178 A A H > S+ 0 0 68 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.908 110.5 40.9 -64.4 -43.6 -2.0 -4.4 47.9 147 179 A T H > S+ 0 0 20 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.844 112.2 55.4 -76.8 -29.2 0.6 -2.9 45.7 148 180 A R H X S+ 0 0 32 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.919 110.4 48.0 -63.0 -39.9 -1.9 -1.6 43.2 149 181 A E H X S+ 0 0 64 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.918 111.6 48.3 -65.1 -47.5 -3.5 0.2 46.2 150 182 A V H X S+ 0 0 37 -4,-2.1 4,-2.3 2,-0.2 -66,-0.3 0.939 113.9 47.0 -57.2 -48.6 -0.2 1.6 47.4 151 183 A F H X S+ 0 0 0 -4,-2.6 4,-1.7 2,-0.2 -67,-0.3 0.950 113.3 48.0 -61.7 -48.0 0.7 2.8 43.9 152 184 A A H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 3,-0.3 0.922 113.6 46.0 -61.0 -47.0 -2.7 4.4 43.3 153 185 A N H X S+ 0 0 66 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.888 111.0 54.1 -63.6 -36.4 -2.7 6.2 46.7 154 186 A S H X S+ 0 0 6 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.803 102.4 57.6 -69.9 -24.7 0.9 7.4 46.1 155 187 A A H X S+ 0 0 0 -4,-1.7 4,-2.6 -3,-0.3 5,-0.2 0.925 108.2 46.6 -68.8 -44.3 -0.1 8.9 42.7 156 188 A V H X S+ 0 0 9 -4,-1.7 4,-2.6 1,-0.2 5,-0.3 0.937 111.8 51.8 -58.3 -47.5 -2.7 11.0 44.6 157 189 A D H X S+ 0 0 101 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.912 112.1 45.7 -55.2 -47.1 -0.0 11.9 47.1 158 190 A F H X S+ 0 0 11 -4,-2.2 4,-2.5 2,-0.2 6,-0.3 0.924 113.1 48.4 -64.3 -47.7 2.4 13.0 44.4 159 191 A L H X>S+ 0 0 2 -4,-2.6 5,-1.2 1,-0.2 4,-1.1 0.924 115.2 46.1 -59.4 -42.8 -0.1 15.0 42.5 160 192 A R H <5S+ 0 0 108 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.882 115.4 44.5 -68.6 -42.4 -1.2 16.8 45.6 161 193 A K H <5S+ 0 0 112 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.915 124.6 31.6 -68.4 -42.3 2.2 17.5 47.0 162 194 A Y H <5S- 0 0 13 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.354 105.7-117.3-105.4 6.7 3.8 18.7 43.7 163 195 A N T <5 + 0 0 83 -4,-1.1 2,-0.3 1,-0.2 -38,-0.2 0.872 52.6 163.4 56.9 44.4 0.7 20.3 42.1 164 196 A F < - 0 0 2 -5,-1.2 -1,-0.2 -6,-0.3 -38,-0.2 -0.642 36.8-145.5 -83.0 149.5 0.5 18.0 39.1 165 197 A D S S- 0 0 6 -40,-2.7 50,-2.4 -2,-0.3 2,-0.3 0.540 73.8 -10.3 -87.6 -11.8 -2.7 17.9 37.1 166 198 A G E -ef 126 215A 0 -41,-0.8 -39,-2.3 48,-0.3 2,-0.4 -0.983 60.8-114.1-172.4 175.5 -2.4 14.2 36.2 167 199 A V E -ef 127 216A 0 48,-2.3 50,-2.2 -2,-0.3 2,-0.4 -0.967 19.9-162.4-130.1 142.1 -0.4 11.0 36.2 168 200 A D E -ef 128 217A 0 -41,-2.9 -39,-3.0 -2,-0.4 2,-0.6 -0.990 8.9-148.2-128.6 129.4 0.9 9.1 33.1 169 201 A L E -ef 129 218A 0 48,-2.1 50,-2.0 -2,-0.4 2,-0.7 -0.903 10.3-174.0-103.7 119.5 2.1 5.4 33.2 170 202 A D E +e 130 0A 2 -41,-3.0 -39,-2.4 -2,-0.6 2,-0.8 -0.635 13.2 174.4-109.5 68.9 4.8 4.6 30.7 171 203 A W - 0 0 0 -2,-0.7 2,-0.6 48,-0.3 50,-0.2 -0.721 22.4-148.3 -82.7 110.7 5.0 0.8 31.2 172 204 A E S S- 0 0 19 -2,-0.8 7,-0.5 -41,-0.5 -37,-0.2 -0.827 72.8 -12.4-117.3 84.1 7.4 -0.5 28.6 173 205 A Y - 0 0 54 -2,-0.6 -1,-0.3 3,-0.2 -34,-0.1 0.662 51.9-149.6-151.4 155.6 5.9 -3.1 28.4 174 206 A P S S- 0 0 1 0, 0.0 2,-2.2 0, 0.0 55,-0.1 -0.337 91.1 -8.8 -59.7 141.0 3.3 -5.5 29.9 175 207 A V S S+ 0 0 35 10,-0.4 2,-0.3 8,-0.1 12,-0.1 -0.335 130.6 11.5 75.5 -56.8 3.9 -9.2 29.3 176 208 A S S S+ 0 0 46 -2,-2.2 -3,-0.2 10,-0.1 2,-0.1 -0.981 95.6 40.2-151.8 162.3 6.8 -9.0 26.9 177 209 A G + 0 0 38 -2,-0.3 5,-0.1 1,-0.2 -5,-0.0 -0.362 65.2 87.4 86.1-174.8 9.3 -6.6 25.4 178 210 A G S S- 0 0 15 -2,-0.1 -5,-0.2 3,-0.0 -1,-0.2 -0.206 94.7 -17.8 75.3-173.4 11.2 -3.9 27.2 179 211 A L > - 0 0 8 -7,-0.5 3,-2.1 -47,-0.5 -118,-0.0 -0.360 65.8-123.3 -62.5 143.0 14.5 -4.5 28.9 180 212 A D T 3 S+ 0 0 137 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.793 107.6 61.0 -59.3 -31.1 15.2 -8.1 29.7 181 213 A G T 3 S+ 0 0 49 2,-0.1 -1,-0.3 -125,-0.0 2,-0.2 0.393 79.3 115.3 -78.6 2.5 15.6 -7.4 33.4 182 214 A N S < S- 0 0 10 -3,-2.1 -46,-0.2 -5,-0.1 -45,-0.1 -0.495 75.9-110.5 -72.1 142.0 12.1 -6.1 33.8 183 215 A S + 0 0 34 -47,-2.2 -44,-0.4 -2,-0.2 2,-0.3 -0.470 48.3 177.4 -61.8 142.0 9.7 -8.1 35.9 184 216 A K + 0 0 79 -2,-0.1 3,-0.1 -45,-0.1 -8,-0.0 -0.992 15.8 176.7-150.7 146.4 7.0 -9.6 33.6 185 217 A R > - 0 0 77 -2,-0.3 3,-2.0 1,-0.1 -10,-0.4 -0.992 38.8-123.4-147.0 148.2 4.0 -11.9 33.9 186 218 A P T > S+ 0 0 103 0, 0.0 3,-1.4 0, 0.0 4,-0.2 0.891 113.6 60.5 -54.9 -39.8 1.4 -13.2 31.4 187 219 A E T 3> S+ 0 0 101 1,-0.3 4,-2.9 2,-0.2 3,-0.4 0.491 73.3 95.1 -71.7 -3.7 -1.2 -11.7 33.7 188 220 A D H <> S+ 0 0 0 -3,-2.0 4,-2.4 1,-0.2 -1,-0.3 0.835 76.3 67.5 -50.0 -34.1 0.3 -8.2 33.2 189 221 A K H <> S+ 0 0 66 -3,-1.4 4,-0.8 -4,-0.3 42,-0.5 0.945 113.0 25.7 -53.7 -55.7 -2.4 -7.9 30.5 190 222 A Q H > S+ 0 0 96 -3,-0.4 4,-1.8 -4,-0.2 -1,-0.2 0.835 118.8 60.3 -77.4 -34.9 -5.3 -8.0 32.9 191 223 A N H X S+ 0 0 28 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.856 98.9 56.9 -64.5 -35.5 -3.3 -6.5 35.9 192 224 A Y H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.930 105.9 51.2 -60.9 -45.4 -2.5 -3.3 34.0 193 225 A T H X S+ 0 0 13 -4,-0.8 4,-2.4 -5,-0.2 -1,-0.2 0.921 111.7 46.6 -58.9 -45.2 -6.2 -2.6 33.5 194 226 A L H X S+ 0 0 72 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.883 109.3 54.3 -66.8 -36.9 -6.9 -3.1 37.1 195 227 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.945 111.2 46.1 -57.2 -50.4 -4.0 -0.9 38.1 196 228 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.905 111.0 52.0 -60.9 -43.1 -5.4 1.8 36.0 197 229 A S H X S+ 0 0 52 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.908 110.3 48.7 -60.7 -40.9 -8.9 1.4 37.3 198 230 A K H X S+ 0 0 49 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.910 110.5 50.5 -68.2 -40.8 -7.7 1.6 40.9 199 231 A I H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.945 110.0 50.9 -60.0 -45.2 -5.7 4.8 40.1 200 232 A R H X S+ 0 0 32 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.901 107.5 54.0 -59.8 -42.6 -8.8 6.3 38.5 201 233 A E H X S+ 0 0 83 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.932 112.2 43.3 -55.3 -47.7 -10.8 5.4 41.6 202 234 A K H X S+ 0 0 38 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.885 114.0 50.2 -69.5 -38.3 -8.3 7.2 43.8 203 235 A L H X S+ 0 0 2 -4,-2.8 4,-2.6 2,-0.2 11,-0.2 0.867 108.4 53.6 -65.8 -35.5 -8.1 10.2 41.4 204 236 A D H X S+ 0 0 89 -4,-2.7 4,-2.0 -5,-0.2 -2,-0.2 0.935 112.4 43.7 -64.4 -45.7 -11.9 10.5 41.3 205 237 A A H X S+ 0 0 58 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.939 114.4 49.5 -64.4 -47.0 -12.1 10.7 45.1 206 238 A A H X S+ 0 0 4 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.898 110.2 50.9 -61.6 -40.0 -9.1 13.1 45.4 207 239 A G H X>S+ 0 0 7 -4,-2.6 4,-1.7 1,-0.2 5,-1.5 0.892 107.3 53.5 -64.8 -38.7 -10.6 15.4 42.7 208 240 A A H <5S+ 0 0 87 -4,-2.0 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