==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-08 2W66 . COMPND 2 MOLECULE: O-GLCNACASE BT_4395; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; . AUTHOR Y.HE,G.J.DAVIES . 1295 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55980.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 880 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 106 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 8.2 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 . 6 0.5 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 . 1 0.1 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 . 67 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 427 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.4 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 0 0 0 2 2 2 4 4 1 5 0 3 1 0 1 1 0 2 0 2 0 0 0 0 2 0 RESIDUES PER ALPHA HELIX . 0 4 0 10 2 4 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 6 6 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 2 0 2 0 2 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 4 A S 0 0 95 0, 0.0 2,-0.2 0, 0.0 106,-0.0 0.000 360.0 360.0 360.0 114.6 -14.3 14.0 -0.8 2 5 A L - 0 0 28 4,-0.0 101,-0.1 105,-0.0 105,-0.0 -0.464 360.0-128.8 -61.8 124.4 -11.4 14.9 1.5 3 6 A Q S S+ 0 0 7 -2,-0.2 383,-0.1 1,-0.2 103,-0.1 -0.986 93.0 22.1-130.5 125.3 -8.8 12.0 1.8 4 7 A P S S- 0 0 0 0, 0.0 -1,-0.2 0, 0.0 382,-0.1 0.735 104.7-121.2 -66.0 157.0 -8.0 11.1 4.5 5 8 A P - 0 0 27 0, 0.0 388,-0.2 0, 0.0 -2,-0.1 -0.481 30.8-109.7 -66.7 131.0 -11.1 12.5 6.2 6 9 A P - 0 0 10 0, 0.0 114,-0.2 0, 0.0 3,-0.1 -0.210 15.0-122.8 -65.9 154.4 -10.3 15.0 9.0 7 10 A Q S S+ 0 0 29 1,-0.2 2,-0.4 114,-0.2 113,-0.2 0.840 100.9 19.4 -66.7 -31.6 -10.8 14.2 12.7 8 11 A Q E +A 119 0A 89 111,-1.3 111,-1.2 2,-0.0 2,-0.4 -0.997 70.0 177.4-143.9 134.6 -13.1 17.2 12.9 9 12 A L E -A 118 0A 81 -2,-0.4 2,-0.6 109,-0.2 109,-0.2 -0.928 8.7-177.7-142.6 114.9 -14.9 19.1 10.2 10 13 A I E -A 117 0A 70 107,-3.1 107,-2.4 -2,-0.4 2,-0.4 -0.957 15.6-168.9-109.2 121.4 -17.2 22.1 10.3 11 14 A V E -A 116 0A 66 -2,-0.6 2,-0.5 105,-0.2 105,-0.2 -0.892 14.6-156.0-110.7 140.6 -18.6 23.2 7.0 12 15 A Q E -A 115 0A 97 103,-3.0 2,-2.5 -2,-0.4 103,-0.6 -0.939 28.8-125.8-105.3 129.7 -20.6 26.3 6.2 13 16 A N E S+ 0 0 165 -2,-0.5 2,-0.3 101,-0.1 103,-0.1 0.030 83.8 92.2 -76.4 44.8 -22.7 25.8 3.2 14 17 A K E - 0 0 100 -2,-2.5 101,-2.7 101,-0.3 2,-0.3 -0.833 59.2-157.0-126.4 161.1 -21.1 28.9 1.6 15 18 A T E -A 114 0A 78 99,-0.3 2,-0.3 -2,-0.3 69,-0.0 -0.818 2.4-154.7-134.0 173.4 -18.1 29.2 -0.6 16 19 A I E -A 113 0A 18 97,-3.0 97,-3.0 -2,-0.3 2,-0.0 -0.984 21.2-107.9-151.8 154.4 -15.6 31.9 -1.4 17 20 A D E -A 112 0A 112 -2,-0.3 95,-0.2 95,-0.2 94,-0.1 -0.291 40.7-104.1 -73.4 170.6 -13.3 32.9 -4.2 18 21 A L - 0 0 10 93,-1.5 -1,-0.1 1,-0.1 4,-0.0 -0.815 49.3 -91.6 -96.8 133.7 -9.5 32.5 -3.9 19 22 A P - 0 0 12 0, 0.0 3,-0.2 0, 0.0 27,-0.1 -0.200 28.1-164.2 -49.2 120.0 -7.8 35.8 -3.3 20 23 A A S S+ 0 0 67 1,-0.3 26,-1.3 25,-0.1 2,-0.3 0.770 93.0 17.6 -69.3 -28.1 -6.8 37.3 -6.6 21 24 A V E S+b 46 0A 52 24,-0.2 31,-1.1 2,-0.0 -1,-0.3 -0.986 83.1 148.8-146.7 142.7 -4.7 39.4 -4.2 22 25 A Y E -b 52 0A 18 24,-1.3 26,-1.7 -2,-0.3 2,-0.4 -0.803 43.0-107.6-156.6-177.0 -3.9 38.6 -0.6 23 26 A Q E -b 53 0A 30 29,-2.8 31,-2.1 -2,-0.2 2,-0.4 -0.921 26.8-143.0-138.0 110.7 -1.3 39.1 2.0 24 27 A L E -b 54 0A 41 -2,-0.4 2,-0.5 29,-0.2 3,-0.3 -0.587 17.1-166.9 -80.6 123.9 0.8 36.1 3.0 25 28 A N E +b 55 0A 56 29,-3.7 31,-2.6 -2,-0.4 -2,-0.0 -0.954 69.1 12.9-115.3 123.4 1.6 36.1 6.7 26 29 A G S > S+ 0 0 12 -2,-0.5 4,-1.3 29,-0.2 -1,-0.2 0.662 77.5 134.8 90.5 20.3 4.2 33.8 8.1 27 30 A G T 4 S+ 0 0 16 -3,-0.3 -2,-0.1 1,-0.2 8,-0.1 0.641 73.9 47.1 -74.0 -14.3 5.7 32.8 4.7 28 31 A E T 4 S+ 0 0 183 1,-0.1 -1,-0.2 7,-0.0 29,-0.1 0.769 117.0 37.3 -96.5 -30.4 9.1 33.3 6.1 29 32 A E T 4 S+ 0 0 76 27,-0.2 -2,-0.2 2,-0.1 29,-0.2 0.509 98.7 92.9-105.8 -7.3 8.9 31.4 9.4 30 33 A A S < S- 0 0 5 -4,-1.3 5,-0.1 1,-0.2 27,-0.1 -0.452 95.1 -69.7 -87.5 158.4 6.7 28.5 8.2 31 34 A N >> - 0 0 2 1,-0.2 4,-2.0 -2,-0.1 3,-0.7 -0.228 41.6-143.9 -40.2 114.6 7.8 25.1 6.9 32 35 A P H 3> S+ 0 0 89 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.872 99.2 59.6 -56.1 -39.2 9.3 25.8 3.4 33 36 A H H 3> S+ 0 0 58 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.873 110.3 42.0 -57.4 -37.9 7.8 22.5 2.1 34 37 A A H <> S+ 0 0 0 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.822 112.3 52.8 -78.6 -32.6 4.3 23.8 3.0 35 38 A V H X S+ 0 0 8 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.805 106.2 55.6 -70.7 -29.5 5.0 27.4 1.7 36 39 A K H X S+ 0 0 133 -4,-2.2 4,-1.4 -5,-0.2 -2,-0.2 0.964 108.9 45.8 -66.2 -53.1 6.1 25.9 -1.7 37 40 A V H X S+ 0 0 21 -4,-1.3 4,-1.5 1,-0.2 3,-0.3 0.923 115.5 47.9 -52.3 -48.1 2.8 24.1 -2.1 38 41 A L H X S+ 0 0 1 -4,-2.0 4,-1.6 1,-0.2 3,-0.3 0.919 110.2 50.6 -61.2 -46.0 0.9 27.2 -1.1 39 42 A K H < S+ 0 0 119 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.731 108.9 54.3 -65.1 -22.0 2.9 29.4 -3.4 40 43 A E H >< S+ 0 0 120 -4,-1.4 3,-0.6 -3,-0.3 -1,-0.2 0.827 108.8 47.1 -79.8 -32.4 2.1 26.9 -6.2 41 44 A L H 3< S+ 0 0 46 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.739 111.4 50.0 -80.5 -26.8 -1.6 27.2 -5.6 42 45 A L T >< S+ 0 0 5 -4,-1.6 3,-1.8 -5,-0.1 -1,-0.2 0.159 80.0 132.8 -98.3 11.1 -1.6 31.0 -5.5 43 46 A S T < + 0 0 90 -3,-0.6 3,-0.1 1,-0.2 -3,-0.1 -0.428 66.5 35.4 -57.9 139.0 0.3 31.1 -8.7 44 47 A G T 3 S+ 0 0 77 1,-0.5 -1,-0.2 -2,-0.1 2,-0.2 0.244 111.3 74.9 94.5 -12.2 -1.4 33.6 -11.0 45 48 A K < - 0 0 71 -3,-1.8 -1,-0.5 -26,-0.0 2,-0.3 -0.489 68.8-146.9-111.2-174.4 -2.3 35.9 -8.1 46 49 A Q E -b 21 0A 116 -26,-1.3 -24,-1.3 -2,-0.2 2,-0.4 -0.996 7.2-120.5-157.0 162.6 -0.1 38.2 -6.0 47 50 A S E +b 22 0A 67 -2,-0.3 -24,-0.2 -26,-0.2 2,-0.2 -0.827 32.5 148.8-108.9 138.6 0.5 39.7 -2.6 48 51 A S E - 0 0 71 -26,-1.7 -24,-0.2 2,-0.9 -26,-0.0 -0.463 65.3 -94.8-124.7-154.0 0.6 43.2 -1.3 49 52 A K E S+ 0 0 169 -2,-0.2 -26,-0.1 -26,-0.1 2,-0.1 0.533 112.0 83.9 -96.3 -18.5 -0.4 44.5 2.1 50 53 A K E S+ 0 0 170 -28,-0.1 -2,-0.9 2,-0.0 -28,-0.1 -0.403 80.6 38.7 -59.0 153.2 -3.7 45.1 0.3 51 54 A G E S- 0 0 42 -4,-0.1 -29,-0.3 -2,-0.1 -28,-0.1 0.090 92.9 -21.6 98.8 166.1 -5.9 42.0 0.2 52 55 A M E -b 22 0A 34 -31,-1.1 -29,-2.8 -30,-0.2 2,-0.3 -0.101 63.9-116.3 -54.3 135.2 -7.2 38.9 2.0 53 56 A L E -bc 23 86A 50 32,-0.9 34,-2.2 -31,-0.2 2,-0.4 -0.597 29.2-176.1 -80.5 130.2 -5.1 37.6 4.9 54 57 A I E -bc 24 87A 1 -31,-2.1 -29,-3.7 -2,-0.3 2,-0.5 -0.963 7.0-169.1-123.6 113.6 -3.5 34.2 4.6 55 58 A S E +bc 25 88A 3 32,-2.4 34,-2.7 -2,-0.4 2,-0.4 -0.874 8.4 174.7-109.4 132.0 -1.6 33.1 7.7 56 59 A I E + c 0 89A 0 -31,-2.6 2,-0.3 -2,-0.5 34,-0.2 -0.996 22.5 90.3-138.5 132.5 0.6 30.0 7.7 57 60 A G E - c 0 90A 0 32,-2.1 34,-2.7 -2,-0.4 2,-0.4 -0.990 61.4 -69.8 171.0-173.3 2.9 28.6 10.3 58 61 A E E > - c 0 91A 9 -2,-0.3 3,-3.9 32,-0.2 6,-0.3 -0.844 59.3 -87.5-105.6 144.1 3.6 26.4 13.3 59 62 A K T 3 S+ 0 0 91 32,-2.3 3,-0.1 -2,-0.4 -1,-0.1 -0.233 123.4 39.6 -39.6 130.7 2.3 26.8 16.8 60 63 A G T 3 S+ 0 0 77 1,-0.6 -1,-0.3 4,-0.0 2,-0.2 0.147 90.4 114.1 98.9 -23.5 4.9 29.1 18.3 61 64 A D S X S- 0 0 24 -3,-3.9 3,-0.7 1,-0.1 -1,-0.6 -0.564 73.4-128.0 -70.5 150.4 5.2 31.1 15.1 62 65 A K G > S+ 0 0 134 1,-0.2 3,-0.8 -2,-0.2 4,-0.3 0.745 103.5 67.0 -67.2 -29.4 4.0 34.8 15.4 63 66 A S G 3 S+ 0 0 9 1,-0.2 -1,-0.2 -7,-0.2 3,-0.2 0.735 108.3 34.3 -67.6 -25.6 1.8 34.3 12.4 64 67 A V G X S+ 0 0 1 -3,-0.7 3,-1.7 -6,-0.3 4,-0.3 0.126 78.4 114.1-122.1 18.0 -0.6 31.9 14.1 65 68 A R G X S+ 0 0 164 -3,-0.8 3,-1.1 1,-0.3 4,-0.3 0.823 72.9 62.2 -56.0 -37.5 -0.6 33.1 17.7 66 69 A K G 3 S+ 0 0 153 -4,-0.3 -1,-0.3 1,-0.2 3,-0.2 0.720 111.1 41.0 -61.1 -18.1 -4.2 34.1 17.4 67 70 A Y G X> S+ 0 0 17 -3,-1.7 3,-2.5 1,-0.1 4,-1.2 0.332 72.4 114.7-117.6 4.4 -4.9 30.4 16.8 68 71 A S T <4 S+ 0 0 50 -3,-1.1 3,-0.1 1,-0.3 -1,-0.1 0.800 81.6 52.0 -51.2 -32.7 -2.7 28.5 19.2 69 72 A R T 34 S+ 0 0 229 -4,-0.3 -1,-0.3 1,-0.2 4,-0.1 0.679 107.6 52.4 -77.1 -17.7 -5.7 27.2 21.1 70 73 A Q T <4 S+ 0 0 66 -3,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.717 85.9 95.5 -88.3 -23.4 -7.3 25.9 17.9 71 74 A I S < S- 0 0 7 -4,-1.2 8,-0.1 -3,-0.1 20,-0.1 -0.541 84.1-118.1 -71.9 118.8 -4.3 23.9 16.8 72 75 A P - 0 0 18 0, 0.0 2,-1.7 0, 0.0 5,-0.2 -0.278 18.9-124.5 -60.6 144.3 -4.7 20.3 17.9 73 76 A D S S+ 0 0 127 -4,-0.1 2,-0.3 3,-0.1 48,-0.1 -0.489 73.0 107.0 -91.6 70.9 -2.0 19.3 20.4 74 77 A H S > S- 0 0 84 -2,-1.7 3,-2.3 46,-0.1 18,-0.2 -0.995 80.8 -96.0-145.1 138.4 -0.8 16.2 18.4 75 78 A K T 3 S+ 0 0 140 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 -0.399 116.4 13.4 -49.8 127.8 2.3 15.5 16.3 76 79 A E T 3 S+ 0 0 3 1,-0.2 -1,-0.3 45,-0.1 2,-0.1 0.570 99.3 139.2 79.4 8.3 1.3 16.3 12.7 77 80 A G < + 0 0 0 -3,-2.3 15,-2.9 -5,-0.2 16,-0.7 -0.382 27.1 179.5 -80.7 163.4 -1.8 18.1 13.8 78 81 A Y E -DE 91 120A 0 42,-2.3 42,-2.1 13,-0.3 2,-0.4 -0.989 27.7-133.7-161.7 152.7 -3.1 21.3 12.2 79 82 A Y E -DE 90 119A 8 11,-3.6 11,-2.3 -2,-0.3 2,-0.4 -0.902 23.3-175.7-106.1 139.9 -5.8 23.9 12.2 80 83 A L E +DE 89 118A 0 38,-2.1 38,-3.1 -2,-0.4 2,-0.4 -0.992 4.6 176.1-135.9 126.4 -7.3 24.9 8.9 81 84 A S E -DE 88 117A 6 7,-1.7 7,-2.9 -2,-0.4 2,-0.4 -0.996 8.7-178.5-132.1 138.1 -9.8 27.7 8.6 82 85 A V E +DE 87 116A 2 34,-2.9 34,-1.1 -2,-0.4 2,-0.3 -0.967 21.5 139.8-130.9 124.4 -11.5 29.3 5.6 83 86 A N - 0 0 42 3,-1.6 -2,-0.0 -2,-0.4 -67,-0.0 -0.906 63.6 -82.2-146.8 179.5 -13.9 32.2 5.8 84 87 A E S S+ 0 0 117 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.893 124.0 37.1 -48.5 -48.2 -14.9 35.4 4.1 85 88 A K S S- 0 0 148 1,-0.2 -32,-0.9 -33,-0.1 2,-0.3 0.819 123.0 -4.2 -83.3 -32.3 -12.2 37.5 5.8 86 89 A E E -c 53 0A 14 -34,-0.2 -3,-1.6 -32,-0.0 2,-0.4 -0.999 49.2-128.9-163.1 161.6 -9.2 35.1 6.0 87 90 A I E -cD 54 82A 0 -34,-2.2 -32,-2.4 -2,-0.3 2,-0.4 -0.941 21.8-160.6-116.7 134.0 -7.5 31.8 5.6 88 91 A V E +cD 55 81A 1 -7,-2.9 -7,-1.7 -2,-0.4 2,-0.3 -0.926 16.3 172.7-122.7 130.2 -5.6 29.9 8.3 89 92 A L E +cD 56 80A 0 -34,-2.7 -32,-2.1 -2,-0.4 2,-0.6 -0.688 20.6 158.9-135.3 81.8 -3.0 27.1 7.8 90 93 A A E -cD 57 79A 0 -11,-2.3 -11,-3.6 -2,-0.3 2,-0.3 -0.922 19.7-164.5-119.3 117.1 -1.5 26.4 11.2 91 94 A G E -cD 58 78A 0 -34,-2.7 -32,-2.3 -2,-0.6 -13,-0.3 -0.717 27.5-133.6-100.0 147.3 0.3 23.2 12.0 92 95 A N S S+ 0 0 29 -15,-2.9 2,-0.2 -2,-0.3 -14,-0.1 0.850 98.5 3.2 -60.0 -35.2 1.1 21.9 15.5 93 96 A D S > S- 0 0 41 -16,-0.7 4,-1.9 -19,-0.1 3,-0.2 -0.842 96.6 -84.3-140.8 178.2 4.6 21.2 14.0 94 97 A E H > S+ 0 0 108 1,-0.2 4,-1.6 -2,-0.2 -60,-0.1 0.833 127.6 49.0 -60.8 -35.5 6.2 21.7 10.5 95 98 A R H > S+ 0 0 36 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.860 106.9 57.1 -70.6 -40.9 4.8 18.5 9.1 96 99 A G H > S+ 0 0 0 2,-0.2 4,-3.0 -3,-0.2 -2,-0.2 0.909 103.7 52.4 -47.6 -49.9 1.4 19.5 10.3 97 100 A T H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.945 110.1 49.8 -59.6 -41.7 1.6 22.7 8.4 98 101 A Y H X S+ 0 0 7 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.894 110.4 48.1 -63.6 -42.8 2.4 20.7 5.3 99 102 A Y H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.896 106.0 58.2 -62.1 -40.3 -0.6 18.4 5.9 100 103 A A H X S+ 0 0 0 -4,-3.0 4,-3.0 1,-0.3 -2,-0.2 0.956 107.0 50.0 -54.4 -45.4 -2.8 21.4 6.4 101 104 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.3 0.830 105.0 55.0 -58.5 -36.5 -1.6 22.3 2.9 102 105 A Q H X S+ 0 0 12 -4,-1.4 4,-0.8 2,-0.2 -1,-0.2 0.875 112.9 43.9 -70.1 -33.6 -2.5 18.9 1.5 103 106 A T H >X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 3,-0.8 0.928 108.9 56.2 -70.9 -44.5 -6.0 19.4 2.8 104 107 A F H >X S+ 0 0 1 -4,-3.0 4,-1.6 -5,-0.3 3,-0.6 0.930 104.4 55.1 -53.2 -44.2 -6.2 22.9 1.6 105 108 A A H 3< S+ 0 0 33 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.789 105.2 50.4 -60.5 -33.2 -5.4 21.7 -2.0 106 109 A Q H << S+ 0 0 42 -4,-0.8 -1,-0.2 -3,-0.8 -2,-0.2 0.729 107.9 55.2 -78.0 -23.9 -8.3 19.2 -2.1 107 110 A L H << S+ 0 0 21 -4,-1.5 -2,-0.2 -3,-0.6 2,-0.2 0.869 91.9 86.0 -69.2 -41.6 -10.7 22.0 -1.0 108 111 A L < + 0 0 32 -4,-1.6 2,-0.3 5,-0.1 5,-0.2 -0.440 51.5 158.1 -65.8 129.3 -9.7 24.2 -3.8 109 112 A K B > -F 112 0A 127 3,-2.0 3,-1.3 -2,-0.2 -3,-0.0 -0.919 66.5 -7.6-153.2 133.2 -11.6 23.7 -7.1 110 113 A D T 3 S- 0 0 154 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.898 128.3 -55.6 47.6 48.6 -12.1 26.1 -10.0 111 114 A G T 3 S+ 0 0 31 1,-0.2 -93,-1.5 -94,-0.1 2,-0.3 0.702 116.8 114.7 63.3 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-1,-0.1 -0.083 26.0 175.3-163.2 56.4 13.4 -3.2 1.7 162 165 A P > - 0 0 0 0, 0.0 3,-2.5 0, 0.0 6,-0.2 -0.557 29.8-139.1 -72.3 125.0 12.8 -5.1 -1.5 163 166 A K T 3 S+ 0 0 12 -30,-1.6 -29,-0.2 -2,-0.4 6,-0.1 0.742 100.1 55.6 -53.2 -31.0 13.8 -8.7 -1.0 164 167 A D T 3 S+ 0 0 79 -31,-0.6 -1,-0.3 -29,-0.4 -30,-0.1 0.384 77.5 104.8 -92.8 8.8 15.4 -8.9 -4.3 165 168 A D <> - 0 0 14 -3,-2.5 4,-1.8 1,-0.1 3,-0.2 -0.745 59.5-156.2 -78.8 124.6 17.8 -6.0 -3.8 166 169 A P T 4 S+ 0 0 62 0, 0.0 6,-0.5 0, 0.0 -1,-0.1 0.683 92.8 56.0 -81.4 -15.2 21.2 -7.6 -3.3 167 170 A Y T 4 S+ 0 0 45 1,-0.1 37,-0.1 6,-0.1 10,-0.1 0.605 112.0 45.7 -82.9 -16.3 22.6 -4.6 -1.4 168 171 A H T 4 S+ 0 0 0 -3,-0.2 36,-2.9 -6,-0.2 2,-0.1 0.793 123.7 25.0 -87.1 -38.6 19.5 -5.0 1.0 169 172 A S S X S- 0 0 18 -4,-1.8 4,-0.8 34,-0.2 5,-0.1 -0.378 100.1 -8.9-122.7-169.0 19.8 -8.7 1.5 170 173 A A T 4 S+ 0 0 39 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.467 112.8 1.8 -80.3 144.9 22.4 -11.5 1.3 171 174 A P T >4 S+ 0 0 78 0, 0.0 3,-1.1 0, 0.0 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115.4 53.0 -63.1 -31.6 22.1 3.1 -7.4 182 185 A A H X S+ 0 0 15 -4,-2.5 4,-2.5 -3,-0.3 -2,-0.2 0.895 106.8 48.7 -70.9 -47.0 23.6 5.4 -4.7 183 186 A A H X S+ 0 0 56 -4,-2.8 4,-2.1 -5,-0.3 -2,-0.2 0.853 113.4 51.1 -58.2 -33.4 22.9 8.7 -6.6 184 187 A Q H X S+ 0 0 63 -4,-1.8 4,-2.5 -5,-0.3 -2,-0.2 0.964 109.7 47.0 -69.9 -53.3 19.4 7.4 -7.2 185 188 A L H X S+ 0 0 4 -4,-2.5 4,-3.4 2,-0.2 5,-0.2 0.927 110.2 54.9 -49.2 -46.7 18.8 6.6 -3.5 186 189 A Q H X S+ 0 0 101 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.954 109.4 46.5 -51.2 -55.7 20.2 10.1 -2.7 187 190 A E H X S+ 0 0 95 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.899 110.6 52.7 -50.9 -44.1 17.6 11.6 -5.0 188 191 A L H X S+ 0 0 1 -4,-2.5 4,-3.1 1,-0.2 -2,-0.2 0.956 108.1 50.5 -62.9 -51.2 14.9 9.5 -3.5 189 192 A V H X S+ 0 0 5 -4,-3.4 4,-3.0 1,-0.2 -1,-0.2 0.929 110.6 49.5 -49.3 -46.5 15.8 10.7 0.0 190 193 A A H X S+ 0 0 46 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.924 113.0 46.9 -63.1 -36.6 15.7 14.3 -1.2 191 194 A V H X S+ 0 0 15 -4,-2.6 4,-0.8 2,-0.2 -1,-0.2 0.878 111.1 52.6 -71.7 -36.5 12.3 13.7 -2.8 192 195 A A H ><>S+ 0 0 0 -4,-3.1 5,-3.2 -5,-0.2 3,-1.1 0.947 109.3 48.4 -62.9 -54.9 11.2 12.0 0.4 193 196 A N H ><5S+ 0 0 83 -4,-3.0 3,-2.1 1,-0.2 -2,-0.2 0.922 107.6 55.1 -47.3 -47.8 12.2 14.9 2.6 194 197 A E H 3<5S+ 0 0 106 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.677 111.6 44.4 -65.7 -20.2 10.5 17.4 0.3 195 198 A N T <<5S- 0 0 17 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.124 118.1-111.4-109.0 12.8 7.2 15.5 0.7 196 199 A E T < 5S+ 0 0 24 -3,-2.1 2,-0.4 1,-0.2 -3,-0.2 0.811 71.0 142.3 61.1 33.4 7.7 15.1 4.4 197 200 A V < - 0 0 2 -5,-3.2 2,-0.8 -6,-0.1 -40,-0.2 -0.889 51.6-129.8-105.2 141.1 8.2 11.3 4.1 198 201 A D E -i 157 0B 15 -42,-2.5 -40,-2.4 -2,-0.4 2,-0.8 -0.772 17.7-145.1 -86.6 115.0 10.7 9.5 6.3 199 202 A F E -i 158 0B 6 -2,-0.8 34,-0.8 -42,-0.2 2,-0.7 -0.693 16.8-164.2 -75.9 116.6 12.9 7.4 4.0 200 203 A V E -ij 159 233B 0 -42,-3.6 -40,-2.2 -2,-0.8 2,-0.7 -0.862 5.5-153.5-104.0 109.7 13.6 4.3 6.1 201 204 A W E -ij 160 234B 0 32,-2.5 34,-2.1 -2,-0.7 2,-0.3 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108.7 46.8 -65.5 -57.5 -21.5 -6.8 -17.6 469 472 A F H X S+ 0 0 3 -4,-2.7 4,-2.0 1,-0.2 5,-0.2 0.927 113.2 52.0 -48.8 -46.1 -19.6 -8.4 -20.5 470 473 A E H X S+ 0 0 101 -4,-2.4 4,-1.8 -5,-0.3 -1,-0.2 0.931 111.0 46.0 -58.1 -42.8 -20.4 -5.3 -22.6 471 474 A R H X S+ 0 0 52 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.873 107.7 57.1 -74.3 -37.7 -19.1 -3.0 -20.0 472 475 A M H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 -1,-0.2 0.870 107.4 49.0 -53.7 -42.9 -15.9 -5.0 -19.4 473 476 A K H X S+ 0 0 56 -4,-2.0 4,-2.2 1,-0.2 5,-0.2 0.890 109.3 50.4 -72.9 -37.4 -15.1 -4.6 -23.1 474 477 A E H X S+ 0 0 76 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.891 114.1 47.7 -62.1 -33.6 -15.6 -0.9 -23.1 475 478 A S H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.934 111.4 47.7 -75.4 -50.2 -13.4 -0.7 -20.1 476 479 A A H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.919 114.4 45.9 -54.5 -53.0 -10.6 -2.9 -21.4 477 480 A D H X S+ 0 0 64 -4,-2.2 4,-0.9 -5,-0.2 -1,-0.2 0.885 115.0 46.4 -62.6 -38.2 -10.4 -1.1 -24.7 478 481 A I H < S+ 0 0 76 -4,-1.7 4,-0.3 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57.1 1122 473 B E H X S+ 0 0 98 -4,-1.9 4,-1.9 -5,-0.3 -1,-0.2 0.940 110.7 45.0 -61.3 -44.9 -27.4 -37.4 59.3 1123 474 B R H X S+ 0 0 39 -4,-2.2 4,-2.1 -3,-0.3 -2,-0.2 0.873 109.1 56.2 -69.0 -41.7 -26.1 -39.9 56.7 1124 475 B M H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.899 107.5 49.9 -52.0 -46.7 -23.0 -37.8 56.0 1125 476 B K H X S+ 0 0 56 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.916 110.3 49.0 -63.5 -43.7 -22.2 -38.0 59.7 1126 477 B E H X S+ 0 0 76 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.837 113.1 47.6 -61.9 -32.1 -22.7 -41.8 59.8 1127 478 B S H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.875 109.5 53.4 -82.7 -34.9 -20.5 -42.2 56.8 1128 479 B A H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.927 111.8 43.8 -61.0 -48.7 -17.7 -39.9 58.2 1129 480 B D H X S+ 0 0 63 -4,-2.1 4,-0.8 1,-0.2 -1,-0.2 0.795 114.3 48.8 -71.7 -30.2 -17.4 -41.8 61.4 1130 481 B I H < S+ 0 0 77 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.851 108.7 54.2 -82.2 -31.7 -17.5 -45.2 59.9 1131 482 B L H >< S+ 0 0 0 -4,-2.1 3,-2.6 1,-0.2 -2,-0.2 0.977 104.5 54.1 -64.1 -49.9 -14.9 -44.3 57.3 1132 483 B L H 3< S+ 0 0 33 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.793 112.0 44.7 -48.2 -35.8 -12.3 -43.1 59.9 1133 484 B M T 3< S+ 0 0 148 -4,-0.8 2,-0.3 -3,-0.2 -1,-0.3 0.372 85.7 119.9-101.6 6.4 -12.5 -46.3 61.8 1134 485 B N < + 0 0 18 -3,-2.6 7,-0.1 -4,-0.2 -3,-0.0 -0.545 31.7 173.2 -74.6 128.5 -12.3 -48.4 58.7 1135 486 B T + 0 0 103 -2,-0.3 3,-0.5 1,-0.1 -1,-0.1 0.235 57.9 88.8-117.9 14.5 -9.3 -50.7 58.7 1136 487 B E S S+ 0 0 100 1,-0.3 2,-0.1 2,-0.1 -1,-0.1 0.804 110.7 15.7 -81.8 -25.9 -10.0 -52.9 55.6 1137 488 B N S > S+ 0 0 22 1,-0.1 4,-2.0 -77,-0.1 -1,-0.3 -0.602 73.7 170.7-142.0 80.2 -8.1 -50.3 53.5 1138 489 B K H > S+ 0 0 125 -3,-0.5 4,-3.4 1,-0.2 5,-0.2 0.861 74.3 58.1 -61.7 -38.4 -6.1 -48.0 55.7 1139 490 B P H > S+ 0 0 71 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.931 106.3 50.5 -65.1 -33.7 -4.1 -46.2 53.1 1140 491 B L H > S+ 0 0 4 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.971 113.3 45.8 -60.3 -50.5 -7.3 -45.0 51.5 1141 492 B I H X S+ 0 0 9 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.928 109.5 53.9 -56.8 -46.7 -8.5 -43.8 54.9 1142 493 B V H < S+ 0 0 112 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.905 111.1 47.9 -54.6 -44.1 -5.2 -42.2 55.7 1143 494 B E H < S+ 0 0 35 -4,-2.5 -1,-0.2 -5,-0.2 4,-0.2 0.846 118.3 39.4 -65.2 -41.1 -5.5 -40.3 52.3 1144 495 B I H >X S+ 0 0 0 -4,-2.3 4,-3.3 -5,-0.2 3,-0.6 0.653 86.1 97.8 -85.9 -9.3 -9.1 -39.2 53.0 1145 496 B T H 3X S+ 0 0 41 -4,-2.4 4,-3.4 1,-0.2 5,-0.4 0.874 80.3 51.6 -52.1 -50.9 -9.0 -38.3 56.8 1146 497 B P H 3> S+ 0 0 26 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.941 118.5 40.5 -56.3 -41.5 -8.6 -34.5 56.6 1147 498 B W H <> S+ 0 0 4 -3,-0.6 4,-3.1 -4,-0.2 5,-0.3 0.893 110.7 56.3 -67.0 -47.5 -11.6 -34.4 54.2 1148 499 B V H X S+ 0 0 0 -4,-3.3 4,-1.3 1,-0.2 -1,-0.2 0.902 110.7 45.6 -54.1 -41.2 -13.5 -37.0 56.1 1149 500 B H H X S+ 0 0 80 -4,-3.4 4,-1.9 -5,-0.2 -2,-0.2 0.888 114.4 47.3 -65.9 -38.0 -13.2 -34.7 59.2 1150 501 B Q H X S+ 0 0 6 -4,-1.8 4,-2.0 -5,-0.4 -2,-0.2 0.896 110.0 54.8 -73.6 -30.2 -14.1 -31.6 57.3 1151 502 B F H X 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2,-0.2 -2,-0.2 0.928 107.0 52.9 -58.1 -48.0 -22.4 -22.9 64.4 1181 532 B K H X S+ 0 0 32 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.904 109.5 50.2 -55.6 -38.5 -19.7 -20.2 65.0 1182 533 B A H X S+ 0 0 37 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.889 109.5 49.4 -70.0 -38.5 -17.6 -22.8 66.8 1183 534 B L H X S+ 0 0 3 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.883 108.1 54.9 -69.3 -37.6 -18.0 -25.3 63.9 1184 535 B Q H X S+ 0 0 7 -4,-2.8 4,-2.1 1,-0.2 3,-0.3 0.973 109.1 47.4 -56.2 -50.2 -17.0 -22.6 61.5 1185 536 B Q H X S+ 0 0 88 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.861 109.1 54.6 -59.6 -33.1 -13.8 -22.0 63.5 1186 537 B Q H X S+ 0 0 101 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.863 106.4 51.1 -74.1 -27.6 -13.2 -25.6 63.6 1187 538 B M H X S+ 0 0 20 -4,-2.1 4,-2.9 -3,-0.3 -1,-0.2 0.895 107.9 52.8 -68.4 -40.4 -13.4 -25.8 59.7 1188 539 B F H X S+ 0 0 41 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.912 106.5 53.0 -61.4 -42.1 -10.9 -23.0 59.4 1189 540 B Y H X S+ 0 0 154 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.913 112.2 44.9 -62.8 -42.2 -8.4 -24.9 61.7 1190 541 B I H >X S+ 0 0 21 -4,-1.7 4,-2.3 1,-0.2 3,-0.7 0.960 111.8 52.5 -64.4 -42.5 -8.7 -27.9 59.5 1191 542 B D H 3< S+ 0 0 24 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.751 116.0 41.9 -66.9 -23.4 -8.4 -25.7 56.4 1192 543 B Q H 3< S+ 0 0 28 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.596 121.8 34.9 -98.6 -12.8 -5.2 -24.2 57.9 1193 544 B T H << S+ 0 0 72 -4,-1.3 3,-0.3 -3,-0.7 2,-0.3 0.639 103.3 70.3-118.3 -15.0 -3.5 -27.2 59.3 1194 545 B S S < S+ 0 0 31 -4,-2.3 8,-0.6 1,-0.2 3,-0.1 -0.760 107.5 0.3-103.2 148.7 -4.2 -30.1 57.0 1195 546 B N S S- 0 0 42 -2,-0.3 2,-1.9 1,-0.2 7,-1.7 0.820 73.2-179.3 49.1 46.8 -2.9 -30.5 53.5 1196 547 B Q + 0 0 77 -3,-0.3 -1,-0.2 5,-0.2 -4,-0.0 -0.435 15.3 157.2 -79.3 71.4 -0.8 -27.2 53.5 1197 548 B N - 0 0 19 -2,-1.9 56,-0.1 3,-0.2 -3,-0.0 -0.500 53.3-107.7 -87.9 170.2 0.7 -27.3 50.1 1198 549 B P S S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.405 106.3 41.3 -73.7 -7.2 2.0 -24.1 48.3 1199 550 B Y S S+ 0 0 147 1,-0.1 -205,-0.0 -206,-0.0 -3,-0.0 0.812 131.1 1.2-116.5 -53.4 -0.8 -23.8 45.7 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