==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-MAY-11 3S2S . COMPND 2 MOLECULE: PUTATIVE PYRAZINAMIDASE/NICOTINAMIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR X.-D.SU,X.LIU,H.ZHANG . 726 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27594.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 556 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 135 18.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 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 . 54 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 3.3 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 9 0 0 5 1 1 0 4 0 7 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 1 3 0 4 12 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 S 0 0 80 0, 0.0 122,-2.1 0, 0.0 123,-1.1 0.000 360.0 360.0 360.0 136.8 70.7 34.3 64.9 2 3 A K E -a 124 0A 73 120,-0.2 44,-2.1 42,-0.2 2,-0.4 -0.924 360.0-159.8-116.2 150.1 72.9 33.1 67.8 3 4 A A E -ab 125 46A 0 121,-2.1 123,-2.7 -2,-0.3 2,-0.5 -0.997 8.8-147.4-129.8 134.1 73.9 34.9 70.9 4 5 A L E -ab 126 47A 1 42,-3.1 44,-2.8 -2,-0.4 2,-0.5 -0.843 13.9-153.0 -96.6 127.5 76.8 34.2 73.2 5 6 A I E -ab 127 48A 0 121,-3.2 123,-1.8 -2,-0.5 2,-0.7 -0.914 2.3-159.8-104.1 124.1 76.1 34.9 76.9 6 7 A S E -ab 128 49A 0 42,-3.3 44,-2.3 -2,-0.5 2,-0.7 -0.898 16.5-158.4-106.4 102.9 79.2 35.8 79.0 7 8 A I E -ab 129 50A 0 121,-2.4 123,-2.3 -2,-0.7 44,-0.2 -0.759 51.4 -45.0-100.8 111.0 78.1 35.2 82.6 8 9 A D + 0 0 1 42,-1.8 2,-2.2 -2,-0.7 -1,-0.2 0.690 68.0 160.1 55.3 31.6 79.9 36.8 85.5 9 10 A Y + 0 0 0 -3,-0.1 72,-2.6 119,-0.1 2,-0.2 -0.396 33.4 134.4 -83.2 64.6 83.5 36.2 84.4 10 11 A T B >> S-F 80 0B 0 -2,-2.2 4,-1.2 70,-0.3 3,-1.1 -0.633 72.0 -98.9-114.9 168.7 84.8 38.9 86.7 11 12 A Y H >> S+ 0 0 93 68,-2.6 4,-1.9 65,-0.3 3,-0.7 0.892 118.3 55.6 -52.6 -45.6 87.6 39.4 89.2 12 13 A D H 34 S+ 0 0 8 65,-2.5 8,-2.2 1,-0.2 -1,-0.3 0.796 115.9 38.1 -63.0 -24.6 85.5 38.8 92.2 13 14 A F H <4 S+ 0 0 16 -3,-1.1 9,-2.7 64,-0.3 -1,-0.2 0.570 132.7 21.0 -96.9 -10.7 84.4 35.4 90.9 14 15 A V H << S+ 0 0 0 -4,-1.2 13,-0.3 -3,-0.7 -3,-0.2 0.714 94.3 92.1-127.3 -43.3 87.7 34.3 89.3 15 16 A A S >< S- 0 0 3 -4,-1.9 3,-1.5 -5,-0.3 8,-0.3 -0.143 77.6-115.1 -69.1 154.6 90.8 36.1 90.7 16 17 A D T 3 S+ 0 0 112 1,-0.2 5,-0.1 7,-0.1 -1,-0.1 0.917 119.6 38.3 -49.3 -44.5 92.9 34.8 93.6 17 18 A D T 3 S+ 0 0 135 3,-0.1 -1,-0.2 6,-0.0 -5,-0.1 0.309 88.5 133.3 -94.8 10.4 91.9 37.8 95.7 18 19 A G X - 0 0 10 -3,-1.5 3,-1.3 -7,-0.3 -6,-0.2 -0.329 62.4-125.7 -66.8 143.3 88.3 37.9 94.4 19 20 A K T 3 S+ 0 0 96 1,-0.3 -6,-0.1 -2,-0.1 -1,-0.1 0.708 106.1 15.2 -65.1 -24.1 85.6 38.4 97.1 20 21 A L T 3 S+ 0 0 49 -8,-2.2 -1,-0.3 47,-0.1 2,-0.1 -0.254 93.9 171.7-140.3 48.3 83.6 35.3 96.1 21 22 A T < - 0 0 35 -3,-1.3 -7,-0.2 1,-0.1 -8,-0.2 -0.357 37.6-158.4 -77.7 139.5 86.1 33.6 93.9 22 23 A A - 0 0 6 -9,-2.7 4,-0.3 1,-0.2 -8,-0.2 0.514 42.6-163.2 -82.0 -11.1 85.8 30.1 92.5 23 24 A G >> + 0 0 15 -8,-0.3 4,-2.5 1,-0.2 3,-0.8 -0.287 51.7 6.0 72.4-141.9 89.6 30.1 92.2 24 25 A K H 3> S+ 0 0 135 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.851 126.9 54.0 -54.9 -42.0 91.8 27.8 90.1 25 26 A P H 34 S+ 0 0 63 0, 0.0 4,-0.5 0, 0.0 -1,-0.3 0.896 113.6 43.9 -60.4 -36.9 89.0 26.0 88.3 26 27 A A H X4 S+ 0 0 0 -3,-0.8 3,-1.0 -4,-0.3 -2,-0.2 0.895 112.9 51.0 -73.9 -36.8 87.5 29.3 87.2 27 28 A Q H >< S+ 0 0 31 -4,-2.5 3,-2.0 -13,-0.3 4,-0.3 0.845 98.0 70.3 -66.8 -29.5 91.0 30.7 86.2 28 29 A A T 3< S+ 0 0 81 -4,-2.2 4,-0.3 1,-0.3 3,-0.3 0.763 96.6 50.6 -61.0 -25.7 91.5 27.5 84.2 29 30 A I T <> S+ 0 0 15 -3,-1.0 4,-3.0 -4,-0.5 5,-0.3 0.399 78.0 105.4 -92.7 5.5 89.0 28.6 81.6 30 31 A S H <> S+ 0 0 20 -3,-2.0 4,-1.5 1,-0.2 54,-0.2 0.880 84.2 39.1 -58.4 -45.2 90.3 32.1 81.0 31 32 A K H > S+ 0 0 161 -3,-0.3 4,-2.6 -4,-0.3 -1,-0.2 0.935 117.9 49.5 -69.9 -43.4 91.9 31.4 77.6 32 33 A A H > S+ 0 0 25 -4,-0.3 4,-2.7 1,-0.2 5,-0.2 0.900 109.6 49.5 -63.1 -44.3 89.1 29.2 76.4 33 34 A I H X S+ 0 0 0 -4,-3.0 4,-1.7 122,-0.2 -1,-0.2 0.904 112.9 48.4 -68.4 -35.6 86.3 31.6 77.3 34 35 A A H X S+ 0 0 14 -4,-1.5 4,-2.5 -5,-0.3 -2,-0.2 0.942 113.1 47.8 -64.6 -44.5 88.1 34.4 75.6 35 36 A Q H X S+ 0 0 136 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.906 111.6 48.2 -65.1 -40.5 88.7 32.4 72.4 36 37 A V H X S+ 0 0 36 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.862 111.4 51.5 -70.7 -33.1 85.2 31.1 72.2 37 38 A T H X S+ 0 0 0 -4,-1.7 4,-2.3 -5,-0.2 -2,-0.2 0.930 110.8 47.2 -66.4 -45.3 83.8 34.6 72.6 38 39 A Q H X S+ 0 0 73 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.918 113.3 50.1 -61.6 -40.7 86.1 36.0 69.9 39 40 A K H X S+ 0 0 132 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.934 108.8 50.1 -64.8 -44.9 85.0 33.1 67.6 40 41 A A H <>S+ 0 0 8 -4,-2.5 5,-2.5 1,-0.2 4,-0.3 0.931 112.8 48.3 -57.9 -43.7 81.3 33.6 68.2 41 42 A Y H ><5S+ 0 0 37 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.915 110.2 50.6 -63.8 -43.7 81.8 37.3 67.4 42 43 A D H 3<5S+ 0 0 108 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.816 106.1 57.6 -61.3 -32.0 83.8 36.4 64.2 43 44 A N T 3<5S- 0 0 110 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.489 125.9-101.6 -78.4 -4.0 81.0 34.1 63.2 44 45 A G T < 5S+ 0 0 41 -3,-1.6 -3,-0.2 -4,-0.3 -42,-0.2 0.575 72.6 145.5 96.9 12.3 78.5 37.0 63.4 45 46 A D < - 0 0 25 -5,-2.5 2,-0.3 -6,-0.2 -1,-0.2 -0.366 51.7-112.3 -82.2 160.4 76.9 36.3 66.8 46 47 A Y E -b 3 0A 33 -44,-2.1 -42,-3.1 -2,-0.1 2,-0.5 -0.694 29.0-146.9 -84.6 147.1 75.7 38.8 69.3 47 48 A I E -bc 4 97A 0 49,-2.7 51,-2.8 -2,-0.3 2,-0.5 -0.977 13.1-171.8-122.9 123.8 77.7 38.9 72.5 48 49 A F E -bc 5 98A 0 -44,-2.8 -42,-3.3 -2,-0.5 2,-0.7 -0.952 10.9-159.5-120.4 112.7 76.0 39.7 75.9 49 50 A F E -bc 6 99A 0 49,-3.2 51,-3.1 -2,-0.5 2,-0.7 -0.818 13.7-170.4 -84.7 114.9 78.1 40.3 79.0 50 51 A T E -bc 7 100A 1 -44,-2.3 -42,-1.8 -2,-0.7 2,-0.5 -0.926 13.4-179.2-117.4 108.4 75.6 39.7 81.9 51 52 A I E - c 0 101A 0 49,-2.7 51,-2.0 -2,-0.7 -44,-0.1 -0.938 31.3-117.7-129.1 122.1 77.3 40.8 85.0 52 53 A D E - c 0 102A 1 -2,-0.5 2,-0.4 49,-0.2 51,-0.2 -0.197 30.8-174.8 -48.4 134.3 76.3 40.9 88.7 53 54 A G - 0 0 4 49,-2.5 2,-0.2 20,-0.1 19,-0.2 -0.882 11.3-179.1-140.1 105.7 76.2 44.5 90.0 54 55 A H B -g 72 0C 13 17,-2.5 19,-2.8 -2,-0.4 2,-0.4 -0.635 26.3-137.2-112.2 160.7 75.5 44.8 93.7 55 56 A D > - 0 0 68 -2,-0.2 3,-1.0 17,-0.2 17,-0.0 -0.963 20.6-136.5-111.8 134.3 75.1 47.4 96.4 56 57 A E T 3 S+ 0 0 130 -2,-0.4 -1,-0.1 1,-0.2 16,-0.0 0.884 95.4 43.6 -57.5 -46.6 76.8 46.8 99.7 57 58 A G T 3 S+ 0 0 38 1,-0.1 2,-1.1 2,-0.0 -1,-0.2 0.611 75.3 137.1 -76.3 -6.7 74.1 47.9 102.2 58 59 A D X + 0 0 17 -3,-1.0 3,-1.5 1,-0.2 6,-0.3 -0.156 16.4 164.0 -72.0 90.4 71.1 46.2 100.5 59 60 A D T 3 S+ 0 0 144 -2,-1.1 -1,-0.2 1,-0.3 6,-0.1 0.588 74.5 68.0 -71.7 -8.7 68.9 44.5 103.1 60 61 A F T 3 S+ 0 0 83 4,-0.0 -1,-0.3 3,-0.0 -2,-0.1 0.618 84.2 81.2 -85.4 -13.0 66.1 44.4 100.5 61 62 A H S X S- 0 0 4 -3,-1.5 3,-1.8 1,-0.1 4,-0.4 -0.847 72.7-149.4 -93.9 120.4 68.1 41.8 98.4 62 63 A P G > S+ 0 0 43 0, 0.0 3,-1.0 0, 0.0 4,-0.3 0.769 95.2 66.3 -56.6 -26.4 67.7 38.3 99.8 63 64 A E G >> S+ 0 0 6 1,-0.2 4,-1.6 2,-0.2 3,-1.4 0.756 82.3 75.3 -70.9 -23.7 71.2 37.5 98.5 64 65 A T G <4 S+ 0 0 53 -3,-1.8 -1,-0.2 -6,-0.3 -5,-0.1 0.809 97.5 46.7 -60.3 -30.8 72.8 40.0 100.9 65 66 A K G <4 S+ 0 0 159 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.616 111.9 52.5 -80.9 -15.0 72.3 37.5 103.8 66 67 A L T <4 S+ 0 0 47 -3,-1.4 -2,-0.2 -4,-0.3 -1,-0.1 0.744 111.6 23.7 -99.8 -28.4 73.6 34.5 101.8 67 68 A F S < S- 0 0 55 -4,-1.6 -1,-0.2 657,-0.0 3,-0.1 -0.971 80.7 -97.6-141.7 153.2 77.0 35.7 100.5 68 69 A P - 0 0 69 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 -0.290 65.1 -74.6 -61.3 156.3 79.8 38.1 101.3 69 70 A P + 0 0 75 0, 0.0 2,-0.3 0, 0.0 -13,-0.1 -0.253 67.2 165.9 -51.4 138.6 79.7 41.4 99.3 70 71 A H + 0 0 7 -3,-0.1 -16,-0.3 1,-0.1 8,-0.1 -0.978 50.6 16.3-158.1 150.5 80.9 40.7 95.7 71 72 A N S S- 0 0 0 -2,-0.3 -17,-2.5 1,-0.2 2,-0.2 0.881 77.2-171.0 49.0 45.7 80.8 42.5 92.4 72 73 A I B > -g 54 0C 11 -19,-0.2 3,-1.9 1,-0.1 6,-0.3 -0.486 29.8-102.8 -70.4 132.9 80.0 45.8 94.1 73 74 A K T 3 S+ 0 0 70 -19,-2.8 -17,-0.1 1,-0.3 -1,-0.1 -0.283 107.0 23.3 -55.9 134.4 79.1 48.6 91.7 74 75 A G T 3 S+ 0 0 88 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.404 102.5 110.5 88.6 0.6 82.0 51.0 91.2 75 76 A T S X S- 0 0 45 -3,-1.9 3,-1.5 1,-0.1 -1,-0.3 -0.717 78.2-119.8-110.0 159.3 84.7 48.5 92.2 76 77 A S G > S+ 0 0 88 1,-0.3 3,-2.0 -2,-0.3 -65,-0.3 0.659 102.0 83.2 -67.7 -17.6 87.4 46.6 90.4 77 78 A G G 3 S+ 0 0 4 1,-0.3 -65,-2.5 -5,-0.2 -64,-0.3 0.765 86.0 56.9 -55.7 -27.3 85.8 43.4 91.4 78 79 A R G < S+ 0 0 31 -3,-1.5 -1,-0.3 -6,-0.3 -2,-0.2 0.436 80.2 117.5 -86.8 -1.3 83.4 43.8 88.4 79 80 A D S < S- 0 0 91 -3,-2.0 -68,-2.6 1,-0.1 -67,-0.2 -0.437 75.5-108.1 -62.9 140.1 86.3 44.0 85.9 80 81 A L B -F 10 0B 10 -70,-0.2 2,-0.3 -2,-0.1 -70,-0.3 -0.411 35.3-123.6 -65.4 145.2 86.3 41.1 83.4 81 82 A Y > - 0 0 50 -72,-2.6 3,-0.7 -2,-0.1 4,-0.1 -0.736 63.2 -12.3 -98.6 138.9 89.0 38.6 84.0 82 83 A G T > S- 0 0 31 -2,-0.3 3,-1.6 1,-0.2 4,-0.5 -0.292 119.2 -23.8 75.4-158.1 91.6 37.6 81.4 83 84 A A T 3> S+ 0 0 59 1,-0.3 4,-2.1 2,-0.2 3,-0.3 0.640 121.1 79.7 -70.4 -13.5 91.6 38.5 77.7 84 85 A L H <> S+ 0 0 0 -3,-0.7 4,-2.6 1,-0.2 -1,-0.3 0.861 87.7 59.7 -59.4 -32.8 87.8 38.8 77.8 85 86 A A H <> S+ 0 0 37 -3,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.905 104.6 47.7 -62.5 -41.7 88.5 42.3 79.3 86 87 A D H > S+ 0 0 48 -4,-0.5 4,-2.6 -3,-0.3 -2,-0.2 0.914 109.9 53.6 -65.3 -42.1 90.5 43.2 76.2 87 88 A F H X S+ 0 0 11 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.951 111.5 44.8 -55.6 -50.4 87.6 41.9 74.0 88 89 A Y H >< S+ 0 0 50 -4,-2.6 3,-0.6 1,-0.2 -2,-0.2 0.944 112.4 50.6 -62.8 -46.8 85.1 44.1 75.8 89 90 A Q H >< S+ 0 0 61 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.918 111.3 49.3 -56.0 -42.5 87.3 47.2 75.8 90 91 A K H 3< S+ 0 0 173 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.747 120.2 36.4 -71.0 -22.4 87.9 46.8 72.0 91 92 A H T X< S+ 0 0 28 -4,-1.4 3,-1.9 -3,-0.6 -1,-0.3 0.067 75.7 124.6-118.5 25.3 84.2 46.4 71.3 92 93 A E T < S+ 0 0 114 -3,-1.2 -1,-0.1 1,-0.3 -2,-0.1 0.702 86.0 33.7 -59.5 -22.1 82.8 48.8 73.9 93 94 A N T 3 S+ 0 0 159 -3,-0.2 2,-0.4 -4,-0.2 -1,-0.3 0.125 88.1 126.0-120.3 16.5 80.9 50.7 71.1 94 95 A D X - 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0 0 27 27,-0.6 5,-2.2 -2,-0.3 3,-1.6 0.715 53.5-159.8 -96.1 153.6 51.6 60.4 78.2 315 133 B T T 3 >S+ 0 0 0 26,-1.5 5,-0.6 1,-0.3 27,-0.1 0.848 93.5 40.7 -58.3 -40.8 48.4 59.4 79.9 316 134 B D T 3 5S+ 0 0 9 3,-0.2 -1,-0.3 4,-0.1 26,-0.1 0.416 127.1 26.8 -92.2 1.7 47.2 57.2 77.1 317 135 B I T <>5S+ 0 0 25 -3,-1.6 4,-3.3 3,-0.1 5,-0.3 0.462 129.1 15.0-126.4 -88.8 50.6 55.6 76.2 318 136 B C H >5S+ 0 0 10 1,-0.2 4,-1.9 2,-0.2 -28,-0.4 0.889 132.0 45.3 -65.4 -38.9 53.4 55.2 78.8 319 137 B V H >S+ 0 0 0 -4,-2.6 5,-2.3 1,-0.2 -2,-0.2 0.922 109.9 48.6 -58.1 -44.8 50.7 46.8 87.0 327 145 B Y H ><5S+ 0 0 9 -4,-2.8 3,-1.8 1,-0.2 -1,-0.2 0.927 110.6 50.1 -59.6 -46.5 47.2 45.4 86.9 328 146 B N H 3<5S+ 0 0 14 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.814 110.3 52.1 -65.6 -26.8 48.3 42.2 85.3 329 147 B L T 3<5S- 0 0 43 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.288 120.4-108.4 -90.5 6.1 51.0 42.0 88.1 330 148 B G T < 5 + 0 0 31 -3,-1.8 2,-0.2 1,-0.2 -3,-0.2 0.649 66.4 145.8 79.9 15.7 48.4 42.4 90.9 331 149 B Y < - 0 0 9 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.2 -0.585 51.3-121.5 -78.6 145.4 49.2 46.0 92.1 332 150 B Q E -k 307 0D 125 -26,-2.9 -24,-2.5 -2,-0.2 2,-0.4 -0.631 36.6-144.0 -73.3 147.6 46.6 48.4 93.3 333 151 B I E -k 308 0D 8 -2,-0.3 29,-2.9 27,-0.2 2,-0.4 -0.979 23.0-179.2-127.5 128.1 46.8 51.5 91.1 334 152 B E E -kl 309 362D 31 -26,-2.8 -24,-3.1 -2,-0.4 2,-0.4 -0.945 9.5-163.0-116.0 144.9 46.4 55.2 91.8 335 153 B V E -kl 310 363D 0 27,-2.8 29,-3.1 -2,-0.4 2,-0.9 -0.998 15.5-139.4-127.1 128.6 46.7 57.9 89.1 336 154 B V E > - l 0 364D 8 -26,-2.0 3,-2.3 -2,-0.4 29,-0.2 -0.767 12.4-159.8 -90.3 105.4 47.3 61.5 90.0 337 155 B Q E > S+ 0 0 70 27,-2.5 3,-1.0 -2,-0.9 -1,-0.2 0.841 88.7 50.2 -56.3 -39.3 45.0 63.4 87.6 338 156 B S E 3 S+ 0 0 62 26,-0.5 -1,-0.3 1,-0.2 -122,-0.2 0.496 110.5 51.6 -77.6 -3.5 46.9 66.7 88.0 339 157 B A E < S+ 0 0 0 -3,-2.3 -27,-2.9 -29,-0.2 2,-0.3 0.104 98.8 68.9-126.4 21.6 50.3 65.1 87.4 340 158 B V E < +k 312 0D 3 -3,-1.0 2,-0.3 -29,-0.2 -27,-0.2 -0.953 58.6 179.3-128.4 156.1 49.6 63.2 84.1 341 159 B A E -k 313 0D 6 -29,-1.2 -26,-1.5 -2,-0.3 -27,-0.6 -0.995 11.5-160.2-153.5 156.0 49.0 64.7 80.7 342 160 B S - 0 0 4 -2,-0.3 3,-0.1 -28,-0.3 4,-0.0 -0.767 37.8-104.1-127.8 175.1 48.4 63.6 77.1 343 161 B L S S+ 0 0 106 -2,-0.2 2,-0.3 1,-0.2 -134,-0.1 0.845 106.5 24.6 -68.8 -35.5 48.7 65.3 73.7 344 162 B S S > S- 0 0 33 1,-0.1 4,-2.4 -136,-0.0 5,-0.2 -0.969 73.8-127.5-132.2 149.1 45.0 65.8 73.5 345 163 B Q H > S+ 0 0 117 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.856 111.5 57.7 -58.6 -35.6 42.2 66.1 76.1 346 164 B E H > S+ 0 0 137 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.936 108.8 43.0 -61.8 -50.7 40.3 63.4 74.2 347 165 B N H > S+ 0 0 54 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.895 112.3 54.7 -60.8 -42.2 43.2 60.9 74.6 348 166 B H H X S+ 0 0 17 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.907 111.1 45.9 -56.7 -43.3 43.7 62.0 78.2 349 167 B Q H X S+ 0 0 76 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.867 108.7 53.4 -73.2 -37.6 40.0 61.3 78.9 350 168 B F H X S+ 0 0 17 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.939 112.5 47.5 -58.2 -45.3 40.0 57.9 77.1 351 169 B A H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.920 110.4 48.6 -66.6 -46.6 42.9 56.9 79.3 352 170 B L H X S+ 0 0 6 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.918 112.5 49.6 -60.3 -42.6 41.5 58.0 82.6 353 171 B N H X S+ 0 0 77 -4,-2.3 4,-3.0 2,-0.2 5,-0.4 0.915 112.5 47.6 -60.7 -42.4 38.2 56.3 81.9 354 172 B H H X>S+ 0 0 6 -4,-2.3 4,-2.3 -5,-0.2 5,-1.8 0.937 111.3 50.8 -63.6 -48.1 40.1 53.1 81.0 355 173 B L H <5S+ 0 0 0 -4,-3.0 6,-2.9 3,-0.2 4,-0.2 0.932 119.5 36.6 -54.6 -47.5 42.2 53.3 84.1 356 174 B Q H X5S+ 0 0 95 -4,-2.4 4,-0.6 4,-0.2 -2,-0.2 0.960 127.1 31.6 -71.5 -51.3 39.2 53.7 86.3 357 175 B N H <5S+ 0 0 85 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.686 130.1 30.1 -89.9 -21.1 36.6 51.5 84.7 358 176 B V T <5S+ 0 0 10 -4,-2.3 -3,-0.2 -5,-0.4 -2,-0.1 0.776 132.2 29.0-104.0 -44.5 38.7 48.7 83.2 359 177 B L T 4> -T 446 0H 0 -2,-2.2 4,-1.4 70,-0.3 3,-1.0 -0.603 69.9-103.2-108.9 165.4 31.5 34.4 73.2 377 12 C Y H >> S+ 0 0 75 68,-2.7 4,-2.1 65,-0.3 3,-0.5 0.894 118.5 55.0 -50.0 -45.2 27.8 34.5 73.9 378 13 C D H 34 S+ 0 0 4 65,-2.5 8,-2.1 1,-0.2 -1,-0.2 0.776 114.7 38.7 -67.9 -26.0 28.2 36.7 77.0 379 14 C F H <4 S+ 0 0 23 -3,-1.0 9,-2.8 64,-0.3 -1,-0.2 0.601 132.3 21.8 -94.7 -12.5 30.2 39.3 75.1 380 15 C V H << S+ 0 0 0 -4,-1.4 13,-0.3 -3,-0.5 -3,-0.2 0.739 93.4 92.6-124.1 -41.7 28.2 39.3 71.9 381 16 C A S >< S- 0 0 2 -4,-2.1 3,-2.0 -5,-0.3 8,-0.3 -0.188 79.0-113.4 -67.2 154.7 24.6 37.9 72.2 382 17 C D T 3 S+ 0 0 123 1,-0.3 5,-0.1 6,-0.1 -1,-0.1 0.893 120.2 36.1 -53.3 -41.2 21.6 40.1 72.8 383 18 C D T 3 S+ 0 0 108 3,-0.1 -1,-0.3 6,-0.0 2,-0.1 0.105 87.3 138.7-101.6 21.0 21.1 38.4 76.2 384 19 C G X - 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