==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-APR-08 3CUG . COMPND 2 MOLECULE: EXO-BETA-1,4-GLUCANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CELLULOMONAS FIMI; . AUTHOR D.A.KUNTZ,M.SAUL,D.R.ROSE . 314 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11913.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 49 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 2.9 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 16 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 34.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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 3 0 1 1 0 2 1 0 1 1 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 5 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 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 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 1 A A 0 0 72 0, 0.0 3,-0.1 0, 0.0 308,-0.0 0.000 360.0 360.0 360.0 138.1 43.1 48.4 45.2 2 2 A T + 0 0 100 1,-0.1 2,-0.3 307,-0.0 3,-0.0 0.393 360.0 42.4-113.8 -6.0 40.2 46.2 46.1 3 3 A T S > S- 0 0 20 1,-0.1 4,-2.1 306,-0.1 5,-0.1 -0.956 81.2-119.1-136.1 160.5 37.5 48.9 45.8 4 4 A L H > S+ 0 0 0 -2,-0.3 4,-2.9 2,-0.2 5,-0.2 0.853 117.2 58.1 -63.7 -36.1 36.8 51.8 43.4 5 5 A K H > S+ 0 0 63 30,-0.4 4,-3.2 2,-0.2 5,-0.2 0.946 106.6 47.2 -55.1 -51.4 37.2 54.1 46.3 6 6 A E H > S+ 0 0 85 29,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.897 111.8 51.3 -58.4 -41.8 40.8 52.8 46.8 7 7 A A H X S+ 0 0 5 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.956 115.6 40.1 -62.5 -49.2 41.5 53.2 43.1 8 8 A A H <>S+ 0 0 0 -4,-2.9 5,-2.6 2,-0.2 4,-0.5 0.909 115.0 52.1 -65.0 -46.4 40.3 56.8 43.0 9 9 A D H ><5S+ 0 0 72 -4,-3.2 3,-1.6 1,-0.2 -1,-0.2 0.936 110.3 49.6 -52.6 -51.5 41.9 57.6 46.4 10 10 A G H 3<5S+ 0 0 72 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.799 110.3 51.0 -60.2 -31.1 45.2 56.2 45.0 11 11 A A T 3<5S- 0 0 28 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.473 112.7-118.1 -82.6 -6.9 44.8 58.3 41.9 12 12 A G T < 5S+ 0 0 66 -3,-1.6 2,-0.3 -4,-0.5 -3,-0.2 0.833 77.2 112.1 69.6 32.8 44.2 61.5 43.8 13 13 A R < - 0 0 41 -5,-2.6 2,-0.3 -6,-0.1 -1,-0.3 -0.813 68.2-104.1-131.4 169.6 40.8 61.9 42.3 14 14 A D E -a 269 0A 25 254,-2.4 256,-2.3 -2,-0.3 2,-0.4 -0.768 22.1-174.2 -94.8 139.0 37.1 61.8 43.3 15 15 A F E +a 270 0A 0 -2,-0.3 23,-2.6 254,-0.2 24,-1.0 -0.946 24.7 172.8-130.5 111.8 34.8 58.9 42.5 16 16 A G E -ab 271 39A 0 254,-2.3 256,-2.6 -2,-0.4 2,-0.3 -0.639 21.7-150.9-118.2 169.1 31.3 59.8 43.6 17 17 A F E -ab 272 40A 0 22,-1.4 24,-2.2 254,-0.2 2,-0.6 -0.978 26.2-110.8-137.8 156.4 27.7 58.5 43.4 18 18 A A E - b 0 41A 1 254,-1.4 2,-0.4 -2,-0.3 24,-0.2 -0.783 40.9-150.5 -84.8 116.1 24.2 60.0 43.4 19 19 A L E - b 0 42A 0 22,-3.1 24,-2.3 -2,-0.6 25,-0.5 -0.740 21.1-162.6 -95.9 135.1 22.5 59.2 46.7 20 20 A D > - 0 0 39 -2,-0.4 3,-1.8 22,-0.2 4,-0.3 -0.975 17.9-152.8-103.6 109.4 18.8 58.7 47.5 21 21 A P G > S+ 0 0 15 0, 0.0 3,-1.5 0, 0.0 4,-0.3 0.812 90.7 64.9 -62.5 -23.5 18.9 59.1 51.3 22 22 A N G > S+ 0 0 126 1,-0.3 3,-1.0 2,-0.1 4,-0.0 0.810 94.3 60.1 -63.5 -28.5 15.8 56.8 51.6 23 23 A R G X S+ 0 0 89 -3,-1.8 3,-1.8 1,-0.2 7,-0.4 0.523 79.4 85.9 -78.2 -6.8 17.8 53.9 50.2 24 24 A L G < S+ 0 0 11 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.1 0.745 80.1 65.4 -64.9 -21.2 20.3 54.1 53.2 25 25 A S G < S+ 0 0 115 -3,-1.0 2,-0.8 -4,-0.3 -1,-0.3 0.534 83.5 83.5 -77.5 -8.4 17.9 51.9 55.1 26 26 A E S <> S- 0 0 51 -3,-1.8 4,-2.6 1,-0.1 3,-0.3 -0.889 76.3-153.8 -94.2 108.7 18.6 49.2 52.6 27 27 A A H > S+ 0 0 79 -2,-0.8 4,-2.6 1,-0.2 -1,-0.1 0.782 89.0 53.5 -61.6 -35.1 21.8 47.8 54.1 28 28 A Q H > S+ 0 0 99 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.927 111.1 47.3 -65.1 -43.2 23.3 46.4 50.8 29 29 A Y H > S+ 0 0 7 -3,-0.3 4,-2.7 -6,-0.2 -2,-0.2 0.960 114.2 47.3 -60.3 -49.2 22.9 49.8 49.2 30 30 A K H X S+ 0 0 79 -4,-2.6 4,-3.0 -7,-0.4 -2,-0.2 0.894 108.0 56.2 -60.5 -39.5 24.5 51.5 52.2 31 31 A A H X S+ 0 0 49 -4,-2.6 4,-1.6 -5,-0.2 -1,-0.2 0.904 112.1 41.6 -58.7 -43.9 27.4 48.9 52.3 32 32 A I H X S+ 0 0 12 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.915 114.2 51.9 -71.2 -44.2 28.3 49.8 48.7 33 33 A A H X S+ 0 0 0 -4,-2.7 4,-0.7 1,-0.2 -2,-0.2 0.925 112.3 47.4 -53.8 -46.4 27.8 53.5 49.2 34 34 A D H < S+ 0 0 55 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.881 122.6 31.1 -65.5 -38.6 30.1 53.4 52.3 35 35 A S H < S+ 0 0 50 -4,-1.6 -30,-0.4 -5,-0.2 -29,-0.3 0.617 116.8 47.3-100.3 -18.4 32.9 51.4 50.7 36 36 A E H < S+ 0 0 12 -4,-2.4 2,-0.3 -32,-0.1 -3,-0.1 0.495 101.8 53.4-111.1 -3.1 33.1 52.2 47.0 37 37 A F < - 0 0 0 -4,-0.7 -21,-0.2 -5,-0.2 -32,-0.1 -0.954 43.8-167.3-134.8 149.7 32.9 56.1 46.8 38 38 A N S S+ 0 0 17 -23,-2.6 38,-2.5 -2,-0.3 2,-0.3 0.251 81.2 47.3-116.2 8.8 34.8 59.1 48.2 39 39 A L E -bc 16 76A 0 -24,-1.0 -22,-1.4 36,-0.3 2,-0.4 -0.993 63.9-162.8-144.2 147.3 32.2 61.7 47.1 40 40 A V E -bc 17 77A 0 36,-2.7 38,-2.8 -2,-0.3 2,-0.3 -0.992 5.8-176.6-133.7 146.4 28.4 62.0 47.3 41 41 A V E -bc 18 78A 3 -24,-2.2 -22,-3.1 -2,-0.4 2,-0.5 -0.965 34.9-110.3-129.7 149.1 25.8 64.1 45.5 42 42 A A E -b 19 0A 0 36,-0.7 4,-0.2 -2,-0.3 -22,-0.2 -0.698 18.4-154.4 -79.0 122.9 22.1 64.2 46.2 43 43 A E S S- 0 0 26 -24,-2.3 -1,-0.2 -2,-0.5 -23,-0.1 0.895 86.7 -19.9 -60.8 -38.5 20.2 62.7 43.3 44 44 A N S > S+ 0 0 78 -25,-0.5 3,-1.7 -3,-0.1 6,-0.3 0.511 113.4 92.0-141.7 -24.0 17.1 64.7 44.1 45 45 A A T 3 S+ 0 0 8 -26,-0.4 18,-0.5 1,-0.3 19,-0.1 0.602 91.4 44.9 -66.3 -17.5 17.2 65.9 47.8 46 46 A M T 3 S+ 0 0 0 34,-0.5 -1,-0.3 -4,-0.2 5,-0.1 0.273 87.1 112.3-109.1 10.5 18.8 69.3 47.1 47 47 A K S <> S- 0 0 16 -3,-1.7 4,-1.1 1,-0.1 5,-0.2 -0.291 83.3-102.4 -74.1 167.1 16.7 70.3 44.1 48 48 A W H >> S+ 0 0 12 33,-0.3 4,-3.1 1,-0.2 3,-1.0 0.931 121.2 50.9 -59.9 -48.2 14.3 73.2 44.2 49 49 A D H 34 S+ 0 0 63 1,-0.3 -1,-0.2 38,-0.2 -4,-0.1 0.891 113.5 47.4 -56.6 -35.0 11.2 71.0 44.5 50 50 A A H 34 S+ 0 0 27 -6,-0.3 -1,-0.3 1,-0.2 12,-0.3 0.618 122.8 32.1 -79.4 -18.5 12.8 69.1 47.4 51 51 A T H << S+ 0 0 0 -4,-1.1 8,-2.0 -3,-1.0 -2,-0.2 0.681 125.4 29.7-116.2 -26.5 14.0 72.2 49.3 52 52 A E < + 0 0 0 -4,-3.1 6,-0.2 6,-0.2 -1,-0.1 -0.589 58.5 164.7-137.3 73.2 11.5 75.1 48.7 53 53 A P S S+ 0 0 70 0, 0.0 2,-0.3 0, 0.0 38,-0.2 0.735 75.0 21.0 -68.2 -26.8 8.0 73.6 48.2 54 54 A S B > S-I 57 0B 59 3,-1.0 3,-2.3 37,-0.1 2,-0.1 -0.934 112.7 -64.7-134.3 164.9 6.3 76.9 48.8 55 55 A Q T 3 S- 0 0 106 -2,-0.3 3,-0.1 1,-0.3 48,-0.0 -0.224 115.5 -14.8 -59.9 122.2 7.7 80.4 48.6 56 56 A N T 3 S+ 0 0 88 1,-0.2 2,-0.5 47,-0.1 -1,-0.3 0.728 106.4 116.9 56.2 29.6 10.4 81.0 51.2 57 57 A S B < -I 54 0B 61 -3,-2.3 -3,-1.0 2,-0.0 2,-0.3 -0.986 52.0-158.0-124.5 116.0 9.3 77.9 53.1 58 58 A F - 0 0 52 -2,-0.5 2,-0.4 -6,-0.2 -6,-0.2 -0.718 20.6-165.3-107.1 146.6 12.2 75.4 53.2 59 59 A S + 0 0 50 -8,-2.0 4,-0.3 -2,-0.3 3,-0.3 -0.817 21.4 160.3-127.4 86.4 12.3 71.6 53.7 60 60 A F > + 0 0 32 -2,-0.4 4,-3.1 1,-0.2 5,-0.3 0.393 42.4 102.1 -92.6 4.6 15.9 70.7 54.4 61 61 A G H > S+ 0 0 56 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.929 86.6 41.0 -56.0 -48.8 15.4 67.3 56.1 62 62 A A H > S+ 0 0 45 -3,-0.3 4,-1.7 -12,-0.3 -1,-0.2 0.934 117.6 46.8 -69.7 -44.4 16.3 65.1 53.0 63 63 A G H > S+ 0 0 0 -18,-0.5 4,-2.5 -4,-0.3 -1,-0.2 0.894 111.0 52.6 -62.6 -40.6 19.2 67.3 52.0 64 64 A D H X S+ 0 0 59 -4,-3.1 4,-3.2 2,-0.2 5,-0.2 0.879 104.7 57.0 -60.0 -39.3 20.5 67.4 55.6 65 65 A R H X S+ 0 0 108 -4,-2.1 4,-2.0 -5,-0.3 -2,-0.2 0.909 109.3 45.3 -59.7 -40.7 20.3 63.6 55.5 66 66 A V H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.937 114.0 48.6 -66.2 -48.6 22.6 63.5 52.5 67 67 A A H X S+ 0 0 7 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.912 111.8 49.2 -58.6 -44.0 25.0 66.1 54.1 68 68 A S H X S+ 0 0 58 -4,-3.2 4,-3.1 2,-0.2 -1,-0.2 0.893 108.2 54.2 -64.4 -39.5 25.1 64.1 57.3 69 69 A Y H X S+ 0 0 5 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.941 109.5 48.1 -57.8 -48.5 25.8 60.9 55.4 70 70 A A H X>S+ 0 0 3 -4,-2.4 5,-2.4 1,-0.2 4,-0.7 0.928 114.4 45.0 -57.1 -47.2 28.8 62.6 53.7 71 71 A A H ><5S+ 0 0 78 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.924 112.6 51.4 -67.5 -39.7 30.2 64.0 57.0 72 72 A D H 3<5S+ 0 0 134 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.828 118.3 36.8 -65.9 -31.9 29.6 60.7 58.8 73 73 A T H 3<5S- 0 0 42 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.349 110.7-116.1-103.9 3.1 31.5 58.6 56.2 74 74 A G T <<5 + 0 0 69 -3,-0.7 2,-0.3 -4,-0.7 -3,-0.2 0.884 63.1 147.2 63.6 39.7 34.2 61.3 55.4 75 75 A K < - 0 0 12 -5,-2.4 -36,-0.3 -6,-0.2 -1,-0.2 -0.832 54.5-106.2-103.9 147.7 33.1 61.8 51.8 76 76 A E E -c 39 0A 55 -38,-2.5 -36,-2.7 -2,-0.3 2,-0.5 -0.377 35.7-135.1 -59.6 146.7 33.3 65.0 49.8 77 77 A L E -c 40 0A 6 41,-0.4 43,-2.5 -38,-0.2 44,-0.8 -0.950 17.2-166.5-114.1 126.2 29.9 66.6 49.3 78 78 A Y E -cd 41 121A 5 -38,-2.8 -36,-0.7 -2,-0.5 2,-0.5 -0.896 17.0-133.5-112.6 136.0 28.8 67.9 45.9 79 79 A G E - d 0 122A 0 42,-3.8 44,-3.1 -2,-0.4 2,-0.4 -0.792 14.5-150.4-101.3 126.5 25.7 70.1 45.7 80 80 A H E - d 0 123A 2 -2,-0.5 -34,-0.5 1,-0.2 -38,-0.1 -0.976 53.6 -18.1-138.2 119.8 23.1 69.6 43.0 81 81 A T E + 0 0 2 42,-0.6 -33,-0.3 -2,-0.4 -1,-0.2 0.670 35.1 167.6-153.1 143.5 21.5 72.0 42.0 82 82 A L E S+ 0 0 0 41,-2.2 2,-0.5 1,-0.2 43,-0.2 0.897 87.7 27.3 -76.8 -42.4 20.5 75.5 42.7 83 83 A V E S+ d 0 125A 1 41,-1.3 43,-2.7 40,-0.5 2,-0.3 -0.967 71.4 143.0-130.0 114.5 19.0 76.7 39.4 84 84 A W - 0 0 36 -2,-0.5 43,-0.1 41,-0.2 -36,-0.1 -0.981 45.1-138.9-152.4 138.3 17.4 74.2 37.0 85 85 A H S > S+ 0 0 29 41,-0.5 3,-0.8 -2,-0.3 2,-0.2 0.743 79.6 87.2 -72.2 -24.3 14.3 74.5 34.7 86 86 A S T 3 S+ 0 0 35 1,-0.2 -2,-0.1 53,-0.1 53,-0.0 -0.547 96.6 5.3 -85.4 144.9 13.1 71.0 35.5 87 87 A Q T 3 S+ 0 0 110 1,-0.2 -1,-0.2 -2,-0.2 -38,-0.2 0.642 81.9 164.8 64.8 17.5 10.9 70.1 38.4 88 88 A L < - 0 0 4 -3,-0.8 -1,-0.2 1,-0.1 5,-0.1 -0.487 44.3-107.1 -68.0 129.2 10.5 73.8 39.3 89 89 A P >> - 0 0 18 0, 0.0 4,-1.8 0, 0.0 3,-1.1 -0.235 22.1-119.0 -57.5 147.5 7.5 74.1 41.7 90 90 A D H 3> S+ 0 0 117 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.811 111.0 64.6 -55.2 -35.6 4.4 75.7 40.2 91 91 A W H 34 S+ 0 0 44 -38,-0.2 -1,-0.3 1,-0.2 4,-0.2 0.871 106.7 43.5 -58.0 -34.7 4.5 78.6 42.7 92 92 A A H X4 S+ 0 0 0 -3,-1.1 3,-1.6 1,-0.2 -2,-0.2 0.900 109.6 54.6 -78.2 -42.2 7.8 79.7 41.1 93 93 A K H 3< S+ 0 0 92 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.794 103.6 60.5 -57.8 -28.1 6.5 79.2 37.5 94 94 A N T 3< S+ 0 0 122 -4,-1.8 -1,-0.3 -5,-0.2 2,-0.2 0.559 91.6 84.0 -79.0 -10.0 3.6 81.5 38.4 95 95 A L < - 0 0 34 -3,-1.6 2,-0.3 -4,-0.2 -3,-0.0 -0.593 59.4-171.9 -91.6 156.7 5.9 84.4 39.2 96 96 A N >> - 0 0 100 -2,-0.2 3,-1.2 49,-0.0 4,-1.1 -0.935 41.1 -7.0-141.6 167.0 7.3 86.9 36.7 97 97 A G H 3> S- 0 0 40 -2,-0.3 4,-2.6 47,-0.3 3,-0.4 -0.136 126.0 -5.9 53.6-136.4 9.7 89.7 36.3 98 98 A S H 3> S+ 0 0 92 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.806 134.5 58.9 -63.1 -30.3 11.3 91.0 39.4 99 99 A A H <> S+ 0 0 46 -3,-1.2 4,-1.9 2,-0.2 -1,-0.2 0.894 110.4 43.1 -64.4 -41.7 9.2 88.8 41.6 100 100 A F H X S+ 0 0 0 -4,-1.1 4,-2.5 -3,-0.4 -2,-0.2 0.939 113.1 51.5 -69.3 -48.1 10.6 85.7 39.8 101 101 A E H X S+ 0 0 75 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.925 110.7 48.7 -52.0 -46.9 14.1 87.1 39.9 102 102 A S H X S+ 0 0 75 -4,-2.8 4,-2.9 1,-0.2 -1,-0.2 0.895 108.4 53.5 -65.2 -37.3 13.9 87.7 43.6 103 103 A A H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.917 110.9 47.4 -61.4 -42.7 12.5 84.1 44.1 104 104 A M H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.945 113.9 46.5 -60.3 -50.8 15.6 82.7 42.2 105 105 A V H X S+ 0 0 46 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.914 113.1 49.1 -59.4 -43.4 18.0 84.9 44.2 106 106 A N H X S+ 0 0 39 -4,-2.9 4,-3.0 2,-0.2 5,-0.3 0.910 111.2 50.7 -64.9 -41.1 16.3 83.9 47.5 107 107 A H H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 5,-0.4 0.960 112.5 44.7 -61.3 -51.4 16.4 80.3 46.6 108 108 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.3 0.931 116.7 47.8 -55.4 -49.3 20.1 80.4 45.7 109 109 A T H X S+ 0 0 38 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.947 114.7 42.5 -60.8 -52.4 20.9 82.4 48.9 110 110 A K H X S+ 0 0 73 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.905 117.6 45.2 -66.0 -41.4 19.0 80.3 51.4 111 111 A V H X S+ 0 0 0 -4,-2.5 4,-1.9 -5,-0.3 -2,-0.2 0.950 116.0 45.3 -70.2 -45.9 20.1 76.9 50.0 112 112 A A H X S+ 0 0 0 -4,-2.5 4,-0.6 -5,-0.4 -2,-0.2 0.926 115.8 48.1 -62.9 -41.3 23.8 77.9 49.7 113 113 A D H >< S+ 0 0 72 -4,-2.6 3,-1.0 -5,-0.3 -1,-0.2 0.927 108.5 54.7 -63.7 -41.3 23.7 79.5 53.2 114 114 A H H 3< S+ 0 0 65 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.898 118.0 33.6 -60.9 -40.9 22.0 76.4 54.7 115 115 A F H >X S+ 0 0 0 -4,-1.9 3,-2.4 -5,-0.1 4,-2.3 0.331 84.7 141.0 -99.4 8.5 24.7 74.1 53.4 116 116 A E T << S+ 0 0 81 -3,-1.0 4,-0.1 -4,-0.6 -3,-0.1 -0.240 74.2 15.3 -57.3 133.2 27.7 76.5 53.7 117 117 A G T 34 S+ 0 0 77 2,-0.5 -1,-0.3 1,-0.1 3,-0.1 0.304 125.1 62.2 81.6 -5.3 30.8 74.7 55.0 118 118 A K T <4 S+ 0 0 130 -3,-2.4 2,-0.5 1,-0.2 -41,-0.4 0.744 91.4 61.1-109.1 -55.1 29.3 71.3 54.2 119 119 A V < - 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0 0 55 4,-2.9 3,-2.1 -2,-0.4 -18,-0.4 -0.070 41.1 -83.4 -78.1-174.6 23.2 45.3 38.4 297 297 A A T 3 S+ 0 0 51 1,-0.3 -1,-0.1 -20,-0.2 -21,-0.1 0.606 132.3 48.7 -72.0 -9.5 19.7 45.1 39.9 298 298 A S T 3 S- 0 0 104 2,-0.1 -1,-0.3 -20,-0.0 -2,-0.1 0.145 121.7-106.3-108.7 14.9 20.9 42.3 42.4 299 299 A Y S < S+ 0 0 22 -3,-2.1 2,-0.5 1,-0.3 -2,-0.1 0.755 70.3 147.3 64.9 26.2 24.0 44.4 43.4 300 300 A A - 0 0 44 1,-0.0 -4,-2.9 0, 0.0 -1,-0.3 -0.812 55.1-109.1 -87.6 134.1 26.4 42.3 41.5 301 301 A K B -N 295 0F 112 -2,-0.5 -6,-0.2 -6,-0.2 -7,-0.1 -0.344 33.5-147.6 -54.8 129.8 29.4 44.1 40.0 302 302 A K >> - 0 0 15 -8,-2.6 3,-2.0 -2,-0.1 4,-0.6 -0.495 35.0 -92.6 -93.0 171.0 29.2 44.3 36.2 303 303 A P H 3> S+ 0 0 61 0, 0.0 4,-1.4 0, 0.0 3,-0.3 0.796 122.0 72.9 -56.9 -24.3 32.3 44.3 33.9 304 304 A A H 3> S+ 0 0 0 1,-0.2 4,-2.6 -11,-0.2 5,-0.2 0.814 86.4 65.6 -54.2 -34.7 32.2 48.1 34.1 305 305 A Y H <> S+ 0 0 13 -3,-2.0 4,-2.4 -11,-0.4 -1,-0.2 0.956 103.3 42.3 -56.1 -55.1 33.5 47.8 37.7 306 306 A A H X S+ 0 0 47 -4,-0.6 4,-2.5 -3,-0.3 -1,-0.2 0.840 112.5 56.0 -60.8 -33.0 36.9 46.3 36.7 307 307 A A H X S+ 0 0 6 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.912 108.2 46.9 -67.1 -43.3 37.2 48.9 33.8 308 308 A V H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.949 111.9 50.8 -64.0 -45.5 36.8 51.8 36.3 309 309 A M H <>S+ 0 0 29 -4,-2.4 5,-1.9 1,-0.2 4,-0.5 0.920 112.6 46.7 -56.8 -45.9 39.3 50.3 38.6 310 310 A E H ><5S+ 0 0 101 -4,-2.5 3,-1.1 1,-0.2 -1,-0.2 0.888 109.1 54.0 -61.2 -42.7 41.8 49.9 35.7 311 311 A A H 3<5S+ 0 0 8 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.851 100.9 58.9 -66.7 -35.0 41.2 53.4 34.4 312 312 A F T 3<5S- 0 0 6 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.671 125.0-104.5 -71.6 -6.8 42.0 55.0 37.8 313 313 A G T < 5 0 0 69 -3,-1.1 -3,-0.2 -4,-0.5 -2,-0.2 0.624 360.0 360.0 98.3 17.4 45.4 53.3 37.4 314 314 A A < 0 0 61 -5,-1.9 -1,-0.3 -6,-0.2 -2,-0.1 -0.781 360.0 360.0 -91.1 360.0 44.8 50.5 39.9