==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-FEB-11 3QSJ . COMPND 2 MOLECULE: NUDIX HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP. . AUTHOR K.MICHALSKA,R.WU,J.BEARDEN,A.JOACHIMIAK,MIDWEST CENTER FOR S . 222 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11239.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 14.9 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 . 2 0.9 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 . 11 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 3 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 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 PARALLEL BRIDGES PER LADDER . 1 2 2 0 0 1 1 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 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 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 0 A A 0 0 148 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -40.0 42.5 13.7 -0.0 2 1 A X - 0 0 194 0, 0.0 2,-0.0 0, 0.0 0, 0.0 -0.630 360.0-159.8-115.6 66.5 46.3 13.2 -0.5 3 2 A T - 0 0 55 -2,-0.4 145,-0.1 141,-0.1 2,-0.0 -0.208 15.7-120.0 -57.2 128.6 47.2 13.3 3.3 4 3 A D - 0 0 138 1,-0.1 2,-0.8 2,-0.0 145,-0.7 -0.384 16.8-143.1 -59.8 139.3 50.9 14.1 4.3 5 4 A I E -a 149 0A 84 143,-0.1 2,-0.5 145,-0.0 145,-0.3 -0.925 24.7-148.3-107.7 99.8 52.4 11.2 6.3 6 5 A R E -a 150 0A 142 143,-2.4 145,-2.7 -2,-0.8 2,-0.2 -0.622 6.4-129.2 -81.2 120.4 54.5 13.2 8.7 7 6 A K E +a 151 0A 86 -2,-0.5 40,-2.3 143,-0.2 2,-0.3 -0.486 44.4 156.3 -63.1 132.8 57.8 11.8 10.0 8 7 A A E -aB 152 46A 4 143,-2.2 145,-2.3 38,-0.3 2,-0.3 -0.917 27.1-149.3-148.8 171.5 57.8 12.0 13.9 9 8 A A E -aB 153 45A 0 36,-2.2 36,-2.5 -2,-0.3 2,-0.4 -0.991 3.1-158.4-152.3 152.7 59.5 10.4 16.9 10 9 A T E -aB 154 44A 18 143,-2.3 145,-2.4 -2,-0.3 2,-0.5 -0.989 10.3-142.3-133.4 144.6 58.6 9.7 20.4 11 10 A L E -a 155 0A 0 32,-2.4 2,-0.8 -2,-0.4 145,-0.2 -0.910 4.0-160.4-115.1 127.7 60.7 9.0 23.5 12 11 A V E -a 156 0A 0 143,-3.2 145,-2.2 -2,-0.5 2,-0.6 -0.899 14.8-167.7-107.1 104.3 59.6 6.4 26.2 13 12 A V E +a 157 0A 0 -2,-0.8 12,-1.9 12,-0.4 2,-0.3 -0.868 14.1 177.0-100.9 120.4 61.6 7.4 29.3 14 13 A I E -aC 158 24A 0 143,-2.5 145,-3.2 -2,-0.6 2,-0.3 -0.754 17.7-179.0-123.4 163.9 61.5 4.7 32.0 15 14 A R E - C 0 23A 49 8,-2.2 8,-2.6 -2,-0.3 2,-0.5 -0.976 42.0 -94.9-150.1 162.2 62.8 3.9 35.4 16 15 A D E - C 0 22A 71 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.739 59.0-176.8 -78.1 124.4 62.5 1.0 37.9 17 16 A G > - 0 0 21 4,-2.1 3,-1.0 -2,-0.5 4,-0.2 -0.267 27.8 -42.5-112.3-165.7 59.6 2.1 40.2 18 17 A A G > S+ 0 0 59 1,-0.2 3,-1.3 2,-0.2 -1,-0.2 -0.278 120.3 18.6 -60.6 146.5 57.7 1.3 43.3 19 18 A N G 3 S- 0 0 149 1,-0.3 -1,-0.2 0, 0.0 3,-0.1 0.763 128.6 -73.6 62.8 27.0 56.5 -2.4 43.8 20 19 A K G < S+ 0 0 190 -3,-1.0 2,-0.4 1,-0.2 -1,-0.3 0.831 100.0 134.8 55.6 32.7 59.1 -3.5 41.2 21 20 A D < - 0 0 45 -3,-1.3 -4,-2.1 -4,-0.2 2,-0.2 -0.917 61.4-110.3-106.6 146.4 57.0 -2.1 38.4 22 21 A I E -C 16 0A 7 -2,-0.4 158,-2.2 186,-0.4 159,-0.3 -0.524 30.9-156.3 -72.9 140.0 58.4 0.1 35.6 23 22 A E E -CD 15 179A 20 -8,-2.6 -8,-2.2 156,-0.3 2,-0.3 -0.831 9.9-166.9-112.4 155.9 57.4 3.7 35.7 24 23 A V E -CD 14 178A 0 154,-2.4 154,-2.9 -2,-0.3 2,-0.6 -0.963 25.1-110.1-145.0 152.1 57.3 6.0 32.6 25 24 A L E + D 0 177A 2 -12,-1.9 -12,-0.4 -2,-0.3 2,-0.3 -0.728 42.6 173.1 -87.2 124.6 57.1 9.7 31.8 26 25 A V E - D 0 176A 2 150,-2.4 150,-2.1 -2,-0.6 2,-0.3 -0.902 14.8-159.4-126.4 161.1 53.8 10.6 30.2 27 26 A V E -ED 41 175A 5 14,-2.7 14,-2.3 -2,-0.3 2,-0.4 -0.916 9.9-139.7-131.9 158.7 52.2 13.9 29.3 28 27 A R E -ED 40 174A 93 146,-2.1 145,-2.5 -2,-0.3 146,-0.9 -0.988 20.1-125.3-124.0 129.2 48.6 15.0 28.6 29 28 A R E - D 0 172A 61 10,-2.4 9,-1.8 -2,-0.4 143,-0.3 -0.465 37.4-107.0 -64.2 131.7 47.6 17.5 25.9 30 29 A A > - 0 0 7 141,-2.8 3,-1.8 7,-0.2 9,-0.2 -0.259 19.4-118.8 -60.2 152.5 45.6 20.4 27.2 31 30 A K T 3 S+ 0 0 172 1,-0.3 -1,-0.1 6,-0.2 140,-0.1 0.709 114.4 65.1 -64.6 -19.1 41.8 20.6 26.5 32 31 A T T 3 S+ 0 0 122 138,-0.2 -1,-0.3 139,-0.0 2,-0.1 0.547 77.6 103.8 -80.9 -12.4 42.7 23.9 24.6 33 32 A X < - 0 0 41 -3,-1.8 -4,-0.0 138,-0.2 3,-0.0 -0.470 66.9-143.6 -71.5 144.0 44.8 22.1 21.9 34 33 A R S S+ 0 0 245 -2,-0.1 2,-0.5 1,-0.1 -1,-0.1 0.798 85.0 60.4 -78.3 -30.5 43.0 21.7 18.5 35 34 A F S S- 0 0 72 1,-0.2 -1,-0.1 -3,-0.0 -2,-0.1 -0.888 126.1 -22.7-107.4 123.9 44.5 18.3 17.8 36 35 A L S > S- 0 0 51 -2,-0.5 3,-1.7 1,-0.1 -7,-0.2 0.858 77.4-162.7 48.8 51.0 43.9 15.4 20.2 37 36 A P T 3 S+ 0 0 56 0, 0.0 -6,-0.2 0, 0.0 -7,-0.2 -0.339 72.0 15.7 -61.6 140.7 43.0 17.5 23.3 38 37 A G T 3 S+ 0 0 15 -9,-1.8 2,-0.1 1,-0.3 -7,-0.1 0.346 89.9 141.5 81.0 -5.6 43.1 15.5 26.5 39 38 A F < - 0 0 48 -3,-1.7 -10,-2.4 -9,-0.2 2,-0.4 -0.492 46.8-136.1 -70.0 142.5 45.1 12.6 25.0 40 39 A V E +E 28 0A 5 153,-2.7 155,-0.3 -12,-0.2 2,-0.2 -0.856 41.6 142.9 -98.8 129.7 47.8 10.9 27.1 41 40 A A E -E 27 0A 28 -14,-2.3 -14,-2.7 -2,-0.4 3,-0.1 -0.837 49.3 -92.6-149.5-176.9 51.1 10.2 25.3 42 41 A F - 0 0 7 -2,-0.2 -16,-0.1 -16,-0.2 -30,-0.1 -0.739 59.0 -80.6-101.5 161.5 54.8 10.2 25.6 43 42 A P S S+ 0 0 0 0, 0.0 -32,-2.4 0, 0.0 2,-0.3 -0.293 78.8 108.6 -60.3 142.3 57.0 13.3 24.7 44 43 A G E +B 10 0A 14 36,-0.3 2,-0.3 -34,-0.2 -34,-0.3 -0.984 28.9 165.0 172.0-177.0 57.5 13.5 20.9 45 44 A G E -B 9 0A 22 -36,-2.5 -36,-2.2 -2,-0.3 35,-0.1 -0.975 43.3 -27.7 163.4-172.6 56.7 15.3 17.7 46 45 A A E -B 8 0A 19 -2,-0.3 -38,-0.3 -38,-0.2 -39,-0.1 -0.328 63.5-102.3 -71.5 144.1 57.5 16.0 14.1 47 46 A A - 0 0 36 -40,-2.3 -1,-0.1 -2,-0.1 -40,-0.1 -0.302 34.8-156.8 -60.7 144.9 61.0 15.8 12.7 48 47 A D >> - 0 0 54 1,-0.1 3,-2.1 66,-0.0 4,-0.6 -0.924 27.0-114.5-121.1 152.3 62.9 19.1 12.2 49 48 A P H >> S+ 0 0 110 0, 0.0 4,-1.1 0, 0.0 3,-0.5 0.834 114.1 60.4 -57.4 -35.8 65.8 19.7 9.7 50 49 A S H 3> S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.641 89.9 74.4 -67.2 -13.8 68.3 20.4 12.6 51 50 A D H <> S+ 0 0 2 -3,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.951 98.4 42.1 -64.4 -48.2 67.6 16.8 13.9 52 51 A A H X S+ 0 0 101 -4,-1.1 4,-0.6 1,-0.2 3,-0.5 0.952 110.6 43.6 -66.9 -45.7 72.4 17.8 11.5 54 53 A X H >< S+ 0 0 8 -4,-2.5 3,-1.0 1,-0.2 4,-0.5 0.864 107.7 60.5 -66.2 -32.2 72.7 17.1 15.3 55 54 A A H >< S+ 0 0 16 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.830 98.0 57.5 -64.2 -33.5 72.7 13.3 14.5 56 55 A K H << S+ 0 0 181 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.714 110.4 44.7 -71.2 -15.8 75.9 13.7 12.4 57 56 A R T << S+ 0 0 129 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.418 95.6 111.5-100.8 -2.1 77.6 15.2 15.5 58 57 A A < - 0 0 21 -3,-0.9 2,-0.4 -4,-0.5 72,-0.2 -0.217 67.8-120.5 -73.2 163.0 76.2 12.5 17.9 59 58 A F B S-h 130 0B 52 70,-2.7 72,-2.2 33,-0.0 73,-0.5 -0.805 71.1 -16.9 -97.6 143.2 78.1 9.7 19.6 60 59 A G S S- 0 0 63 -2,-0.4 -2,-0.1 70,-0.2 69,-0.0 -0.189 78.3 -90.7 68.2-162.5 77.2 6.1 18.9 61 60 A R - 0 0 179 73,-0.1 3,-0.1 69,-0.1 73,-0.1 -0.972 44.0 -83.7-153.6 148.3 74.0 4.8 17.3 62 61 A P > - 0 0 6 0, 0.0 3,-1.6 0, 0.0 73,-0.2 -0.195 47.7-106.3 -60.1 145.5 70.6 3.7 18.7 63 62 A V B 3 S+f 135 0A 57 71,-3.2 73,-3.0 68,-0.4 70,-0.0 -0.557 108.9 14.2 -69.5 134.4 70.4 0.0 20.0 64 63 A C T 3 S+ 0 0 62 -2,-0.2 -1,-0.3 1,-0.2 71,-0.1 0.654 85.9 164.6 64.4 24.0 68.3 -1.9 17.3 65 64 A A < + 0 0 33 -3,-1.6 -1,-0.2 1,-0.1 3,-0.1 -0.432 7.6 168.4 -60.9 138.2 68.7 0.9 14.7 66 65 A E + 0 0 148 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.424 53.0 55.9-130.0 -17.3 67.7 -0.7 11.3 67 66 A D S > S- 0 0 58 1,-0.1 3,-1.8 0, 0.0 -1,-0.2 -0.895 79.3-118.7-127.4 157.0 67.4 2.4 9.1 68 67 A D T 3 S+ 0 0 170 -2,-0.3 4,-0.4 1,-0.3 -1,-0.1 0.754 113.9 54.0 -63.0 -22.8 69.5 5.3 8.0 69 68 A D T 3> S+ 0 0 48 1,-0.2 4,-2.6 2,-0.1 -1,-0.3 0.482 80.4 93.5 -90.0 0.1 67.1 7.8 9.5 70 69 A D H <> S+ 0 0 0 -3,-1.8 4,-2.5 1,-0.2 5,-0.2 0.916 84.4 50.8 -60.0 -42.2 67.1 6.2 13.0 71 70 A P H > S+ 0 0 34 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.946 113.0 45.4 -63.0 -45.9 69.9 8.5 14.3 72 71 A A H > S+ 0 0 20 -4,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.911 114.4 48.1 -61.5 -44.3 68.1 11.6 13.2 73 72 A L H X S+ 0 0 7 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.854 106.8 56.8 -67.0 -30.1 64.7 10.4 14.5 74 73 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.939 109.0 47.8 -62.1 -42.9 66.4 9.5 17.9 75 74 A V H X S+ 0 0 0 -4,-1.9 4,-3.3 2,-0.2 5,-0.2 0.916 107.1 55.0 -61.7 -44.9 67.4 13.2 18.0 76 75 A T H X S+ 0 0 1 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.938 110.6 47.2 -53.5 -48.8 63.9 14.3 17.1 77 76 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -66,-0.3 0.918 113.6 46.3 -60.7 -44.2 62.7 12.3 20.1 78 77 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 11,-0.3 0.887 114.0 48.6 -66.8 -42.5 65.4 13.7 22.5 79 78 A R H X S+ 0 0 14 -4,-3.3 4,-2.2 2,-0.2 -1,-0.2 0.912 111.2 48.3 -63.4 -47.5 64.7 17.3 21.3 80 79 A E H X S+ 0 0 25 -4,-2.3 4,-2.2 -5,-0.2 -36,-0.3 0.883 110.5 53.6 -62.8 -36.6 60.9 17.0 21.7 81 80 A T H X S+ 0 0 1 -4,-2.1 4,-2.9 -5,-0.2 6,-0.5 0.909 107.5 49.7 -64.8 -42.7 61.4 15.6 25.2 82 81 A A H X S+ 0 0 0 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.924 112.7 48.5 -63.7 -41.4 63.7 18.5 26.2 83 82 A E H < S+ 0 0 35 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.892 118.0 39.6 -63.3 -41.6 61.0 21.0 24.9 84 83 A E H < S+ 0 0 35 -4,-2.2 84,-0.4 -5,-0.1 -2,-0.2 0.885 132.3 16.7 -81.3 -40.8 58.2 19.2 26.7 85 84 A I H < S- 0 0 0 -4,-2.9 81,-2.0 2,-0.2 -3,-0.2 0.391 95.8-117.6-120.7 3.6 59.6 18.2 30.1 86 85 A G S < S+ 0 0 0 -4,-1.7 17,-2.5 -5,-0.5 2,-0.4 0.698 74.7 112.5 75.7 16.6 62.8 20.4 30.5 87 86 A W - 0 0 27 -6,-0.5 2,-0.7 15,-0.2 -2,-0.2 -0.996 54.9-148.3-122.5 136.1 65.4 17.6 30.7 88 87 A L - 0 0 6 13,-0.5 3,-0.4 -2,-0.4 2,-0.2 -0.899 24.7-157.5 -99.9 114.3 68.0 16.8 28.0 89 88 A L + 0 0 4 -2,-0.7 41,-0.1 -11,-0.3 -7,-0.1 -0.604 62.1 12.2 -90.9 153.7 68.6 13.1 28.1 90 89 A A S S+ 0 0 15 -2,-0.2 40,-3.7 1,-0.2 2,-0.3 0.761 82.1 150.8 54.9 38.7 71.7 11.2 26.9 91 90 A V E +I 129 0C 3 -3,-0.4 8,-2.4 8,-0.4 2,-0.3 -0.771 11.3 154.9 -99.4 143.3 73.9 14.3 26.5 92 91 A R E -IJ 128 98C 53 36,-2.4 36,-2.1 -2,-0.3 6,-0.2 -0.968 33.2-121.9-153.0 171.2 77.7 14.1 27.0 93 92 A D > - 0 0 43 4,-1.5 3,-2.0 -2,-0.3 34,-0.1 -0.458 46.5 -85.2-106.4-174.7 81.0 15.8 25.9 94 93 A G T 3 S+ 0 0 60 32,-0.4 33,-0.1 1,-0.3 32,-0.0 0.737 127.6 56.5 -63.3 -25.9 84.0 14.4 24.1 95 94 A E T 3 S- 0 0 176 2,-0.1 -1,-0.3 1,-0.0 0, 0.0 0.477 119.4-109.2 -85.7 0.3 85.5 13.1 27.3 96 95 A G < + 0 0 30 -3,-2.0 2,-0.4 1,-0.3 -2,-0.1 0.483 64.8 152.9 87.6 4.8 82.4 11.1 28.0 97 96 A T - 0 0 85 1,-0.1 -4,-1.5 -5,-0.0 -1,-0.3 -0.584 39.2-135.3 -72.0 125.0 81.2 13.2 30.9 98 97 A K B -J 92 0C 140 -2,-0.4 2,-0.5 -6,-0.2 -6,-0.2 -0.535 6.8-127.5 -84.7 139.2 77.3 12.9 31.1 99 98 A X + 0 0 42 -8,-2.4 -8,-0.4 -2,-0.2 -9,-0.2 -0.784 33.6 169.2 -79.2 131.2 75.1 15.9 31.6 100 99 A D + 0 0 113 -2,-0.5 -1,-0.1 2,-0.1 -11,-0.0 0.242 42.3 95.2-130.4 12.7 72.8 15.1 34.6 101 100 A T S S- 0 0 78 1,-0.1 -13,-0.5 -13,-0.1 2,-0.1 -0.703 71.9-116.7-101.1 155.4 71.2 18.5 35.3 102 101 A P - 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0 0 57 -155,-0.3 4,-1.4 -2,-0.3 3,-0.7 -0.408 41.6-104.6 -74.5 153.5 46.6 6.4 20.3 196 195 A R H 3> S+ 0 0 183 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.878 118.9 55.1 -47.9 -46.8 47.1 2.6 19.7 197 196 A P H 3> S+ 0 0 27 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.880 105.0 55.2 -57.3 -36.0 50.9 2.8 19.8 198 197 A T H <> S+ 0 0 6 -3,-0.7 4,-2.2 2,-0.2 -2,-0.2 0.930 109.8 45.2 -59.8 -47.6 50.8 4.4 23.3 199 198 A I H X S+ 0 0 36 -4,-1.4 4,-2.7 2,-0.2 -1,-0.2 0.916 111.2 53.2 -61.3 -46.5 48.7 1.5 24.6 200 199 A A H X S+ 0 0 34 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.895 109.2 49.4 -64.3 -33.3 51.0 -1.1 22.9 201 200 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.946 110.9 49.9 -68.6 -45.8 54.1 0.5 24.6 202 201 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.920 110.6 48.9 -58.9 -42.2 52.4 0.5 28.0 203 202 A K H X S+ 0 0 111 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.887 110.9 51.4 -63.4 -38.5 51.4 -3.2 27.7 204 203 A A H X S+ 0 0 23 -4,-1.9 4,-0.7 -5,-0.2 -2,-0.2 0.918 111.2 47.7 -64.6 -44.7 55.0 -4.0 26.6 205 204 A L H >< S+ 0 0 1 -4,-2.6 3,-0.7 1,-0.2 -183,-0.3 0.894 109.2 53.3 -63.0 -39.3 56.3 -2.2 29.7 206 205 A V H 3< S+ 0 0 35 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.877 108.6 49.9 -63.7 -37.1 53.8 -4.0 32.0 207 206 A A H 3< S+ 0 0 87 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.622 96.8 90.1 -73.9 -17.2 55.0 -7.5 30.7 208 207 A C << - 0 0 14 -3,-0.7 -186,-0.4 -4,-0.7 3,-0.1 -0.708 68.8-148.7 -87.3 130.0 58.6 -6.5 31.4 209 208 A P S S- 0 0 82 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.868 71.9 -13.7 -65.8 -38.5 60.2 -7.2 34.8 210 209 A N > - 0 0 56 1,-0.1 4,-2.2 -194,-0.1 5,-0.1 -0.946 69.5 -94.3-158.3 170.7 62.6 -4.2 34.9 211 210 A A H > S+ 0 0 3 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.855 119.1 55.0 -62.8 -38.6 64.3 -1.4 33.0 212 211 A E H > S+ 0 0 145 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.956 110.2 46.3 -62.4 -43.7 67.5 -3.4 32.2 213 212 A I H >> S+ 0 0 64 1,-0.2 4,-1.1 2,-0.2 3,-0.6 0.901 112.1 52.2 -64.4 -38.3 65.4 -6.2 30.6 214 213 A A H >X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 3,-0.7 0.917 106.2 52.0 -62.2 -42.7 63.4 -3.6 28.7 215 214 A X H 3< S+ 0 0 39 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.711 116.6 43.4 -68.3 -15.7 66.6 -1.9 27.3 216 215 A S H << S+ 0 0 79 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.563 132.5 10.4 -97.4 -18.4 67.6 -5.5 26.1 217 216 A T H << S+ 0 0 82 -4,-1.1 -3,-0.2 -3,-0.7 -2,-0.2 0.541 78.6 131.4-140.3 -20.0 64.3 -6.8 24.7 218 217 A L < + 0 0 7 -4,-2.5 2,-0.3 -5,-0.3 -62,-0.1 -0.247 23.7 153.7 -56.2 134.7 61.6 -4.3 24.3 219 218 A S - 0 0 88 -18,-0.1 2,-0.7 2,-0.0 -81,-0.2 -0.910 34.0-147.6-160.2 129.8 59.9 -4.3 20.9 220 219 A I - 0 0 15 -83,-3.4 -81,-0.4 -2,-0.3 -66,-0.1 -0.888 17.6-166.6-101.2 114.4 56.4 -3.3 19.8 221 220 A G 0 0 53 -2,-0.7 -2,-0.0 1,-0.1 -83,-0.0 -0.783 360.0 360.0 -96.2 144.7 55.2 -5.4 16.9 222 221 A P 0 0 163 0, 0.0 -1,-0.1 0, 0.0 -82,-0.0 0.984 360.0 360.0 -61.7 360.0 52.1 -4.1 15.0