==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 18-SEP-96 1VZD . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR D.L.BIRDSALL,J.FINER-MOORE,R.M.STROUD . 317 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15391.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 73.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 12.3 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 . 1 0.3 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 . 2 0.6 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 . 42 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.2 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 1 2 0 0 1 0 3 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 1 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 M > 0 0 148 0, 0.0 3,-0.6 0, 0.0 276,-0.0 0.000 360.0 360.0 360.0 148.0 4.4 26.1 -41.7 2 2 A L T 3 + 0 0 24 1,-0.2 45,-0.1 40,-0.2 41,-0.0 0.777 360.0 44.1 -79.7 -17.9 4.4 29.9 -42.1 3 3 A E T >> S+ 0 0 7 1,-0.2 4,-1.3 2,-0.1 3,-1.2 0.584 74.1 99.4-110.0 15.5 7.6 30.7 -43.9 4 4 A Q H <> S+ 0 0 75 -3,-0.6 4,-3.0 1,-0.3 5,-0.4 0.863 74.1 73.6 -68.6 -40.2 7.9 28.1 -46.6 5 5 A P H 3> S+ 0 0 36 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.852 98.7 45.4 -4.9 -71.0 6.6 30.8 -49.0 6 6 A Y H X> S+ 0 0 2 -3,-1.2 4,-3.0 2,-0.2 3,-0.8 0.976 112.2 50.4 -59.4 -51.5 10.0 32.6 -48.8 7 7 A L H 3X S+ 0 0 5 -4,-1.3 4,-2.4 1,-0.3 -1,-0.2 0.853 112.5 46.0 -68.5 -24.5 11.9 29.4 -49.2 8 8 A D H 3X S+ 0 0 69 -4,-3.0 4,-1.7 2,-0.2 -1,-0.3 0.752 114.6 48.7 -85.9 -20.8 9.9 28.4 -52.3 9 9 A L H S+ 0 0 73 -4,-1.7 4,-0.9 1,-0.2 5,-0.8 0.880 105.6 56.9 -58.8 -40.8 12.3 29.1 -57.5 13 13 A V H X5S+ 0 0 0 -4,-2.4 4,-3.3 3,-0.2 -1,-0.2 0.975 110.2 42.2 -53.1 -62.0 14.5 32.1 -58.4 14 14 A L H <5S+ 0 0 41 -4,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.568 125.4 39.3 -69.7 -9.8 17.9 30.2 -58.4 15 15 A D H <5S+ 0 0 93 -4,-1.1 -3,-0.2 -3,-0.4 -2,-0.2 0.638 134.4 16.6 -93.7 -92.6 16.2 27.4 -60.2 16 16 A E H <5S+ 0 0 109 -4,-0.9 -3,-0.2 -5,-0.1 -2,-0.2 0.595 98.0 117.3 -57.1 -22.0 13.8 29.3 -62.7 17 17 A G << - 0 0 8 -4,-3.3 2,-0.4 -5,-0.8 14,-0.2 -0.045 50.9-154.0 -56.0 146.1 15.5 32.6 -62.5 18 18 A H E -A 30 0A 114 12,-1.2 12,-1.8 2,-0.0 2,-0.1 -0.951 26.8 -96.1-120.8 146.3 17.1 34.0 -65.6 19 19 A F E +A 29 0A 122 -2,-0.4 10,-0.2 10,-0.2 8,-0.0 -0.364 41.7 167.4 -78.5 144.9 20.0 36.5 -65.5 20 20 A K E -A 28 0A 112 8,-1.4 8,-2.8 -2,-0.1 2,-0.1 -0.961 32.0-122.2-142.4 126.6 19.8 40.2 -65.8 21 21 A P - 0 0 109 0, 0.0 2,-0.2 0, 0.0 5,-0.1 -0.424 35.7-155.4 -45.9 146.6 22.3 43.1 -65.2 22 22 A D - 0 0 35 3,-1.0 2,-0.1 2,-0.3 5,-0.1 -0.539 31.7 -77.6-122.8-168.2 21.3 45.7 -62.7 23 23 A R S S+ 0 0 216 -2,-0.2 2,-0.2 3,-0.1 3,-0.1 -0.023 119.3 26.8 -96.5 39.9 21.7 49.3 -61.5 24 24 A T S S- 0 0 54 1,-0.3 -2,-0.3 -2,-0.1 292,-0.1 -0.620 111.2 -79.8-164.4-153.8 24.9 48.6 -60.0 25 25 A H S S+ 0 0 169 -2,-0.2 -3,-1.0 290,-0.1 -1,-0.3 0.865 89.4 89.7 -90.6 -84.0 27.3 45.8 -61.0 26 26 A T S S- 0 0 39 -5,-0.1 -2,-0.1 1,-0.1 -3,-0.1 0.372 73.3-119.0 -44.6 121.9 26.2 42.4 -59.6 27 27 A G - 0 0 6 -6,-0.1 235,-2.0 234,-0.1 2,-0.3 0.034 23.1-144.9 -51.1 161.1 23.9 40.3 -61.7 28 28 A T E -AB 20 261A 4 -8,-2.8 -8,-1.4 233,-0.2 2,-0.5 -0.802 8.9-143.2-131.2 166.1 20.6 39.3 -60.6 29 29 A Y E -AB 19 260A 76 231,-0.7 231,-2.6 -2,-0.3 2,-0.4 -0.984 38.2-168.7-131.7 121.5 18.5 36.2 -61.1 30 30 A S E -AB 18 259A 1 -12,-1.8 -12,-1.2 -2,-0.5 2,-0.4 -0.971 32.0-173.4-138.8 143.3 15.0 37.2 -61.5 31 31 A I E - B 0 258A 17 227,-2.5 227,-1.0 -2,-0.4 2,-0.4 -0.791 20.3-147.8-109.5 157.8 11.6 36.1 -61.7 32 32 A F E + B 0 257A 157 -2,-0.4 225,-0.2 1,-0.2 224,-0.1 -0.980 66.5 28.8-129.2 119.1 8.9 38.5 -62.5 33 33 A G E + 0 0 42 223,-1.9 2,-0.3 -2,-0.4 -1,-0.2 0.512 58.8 157.3 97.0 112.0 5.6 37.9 -60.9 34 34 A H E - B 0 255A 42 221,-0.6 221,-2.0 -3,-0.1 2,-0.5 -0.931 26.3-159.3-163.9 140.5 4.8 36.2 -57.5 35 35 A Q E - B 0 254A 102 -2,-0.3 2,-0.4 219,-0.2 219,-0.2 -0.985 18.0-173.8-112.2 127.3 2.1 36.2 -55.0 36 36 A M E - B 0 253A 4 217,-0.7 217,-2.8 -2,-0.5 2,-0.4 -0.981 8.3-163.0-116.4 140.9 3.4 35.0 -51.7 37 37 A R E - B 0 252A 130 -2,-0.4 2,-0.3 215,-0.2 215,-0.2 -0.981 11.9-172.6-129.8 138.1 0.7 34.4 -49.0 38 38 A F E - B 0 251A 3 213,-2.9 213,-1.7 -2,-0.4 2,-0.9 -0.959 22.8-134.8-124.9 145.8 0.9 34.1 -45.1 39 39 A D E > - B 0 250A 60 -2,-0.3 3,-1.6 211,-0.2 211,-0.2 -0.865 16.2-167.3-102.3 101.7 -2.0 33.2 -42.8 40 40 A L G > S+ 0 0 2 209,-1.9 3,-2.0 -2,-0.9 -1,-0.2 0.727 73.7 80.2 -68.7 -18.8 -1.7 35.6 -40.0 41 41 A S G 3 S+ 0 0 70 208,-0.5 -1,-0.3 1,-0.3 208,-0.1 0.797 104.0 33.6 -50.7 -35.7 -4.1 33.7 -37.8 42 42 A K G < S- 0 0 166 -3,-1.6 2,-0.4 239,-0.0 -1,-0.3 -0.115 125.3 -24.1-117.9 33.6 -1.4 31.3 -36.9 43 43 A G < - 0 0 5 -3,-2.0 239,-0.3 -5,-0.1 238,-0.1 -0.960 49.7 -96.9 172.3-163.2 1.7 33.5 -36.9 44 44 A F - 0 0 0 -2,-0.4 2,-2.4 237,-0.1 187,-0.1 -0.571 42.1-132.2-165.4 99.3 3.9 36.2 -37.6 45 45 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 186,-0.1 -0.322 48.4 147.7 -65.3 69.5 6.3 35.2 -40.5 46 46 A L - 0 0 2 -2,-2.4 -2,-0.1 234,-0.1 2,-0.1 -0.951 61.7 -99.8-101.4 133.9 9.6 36.4 -39.0 47 47 A L > - 0 0 1 -2,-0.5 3,-0.5 1,-0.2 5,-0.2 -0.289 35.5-174.5 -62.7 125.6 12.1 33.9 -40.4 48 48 A T T 3 S+ 0 0 1 1,-0.2 259,-2.3 229,-0.2 -1,-0.2 0.761 83.9 65.5 -85.3 -26.9 13.0 31.2 -38.1 49 49 A T T 3 S+ 0 0 0 257,-0.2 2,-0.2 1,-0.2 -1,-0.2 0.080 115.4 21.0 -71.2 9.3 15.6 29.8 -40.6 50 50 A K S < S- 0 0 15 -3,-0.5 259,-0.2 259,-0.1 -1,-0.2 -0.696 88.2-107.2-171.8 128.6 17.7 33.1 -40.2 51 51 A K + 0 0 128 256,-1.1 259,-0.4 -2,-0.2 -3,-0.1 -0.497 39.8 172.6 -66.5 131.3 17.9 35.8 -37.6 52 52 A V - 0 0 6 -5,-0.2 2,-0.8 -2,-0.1 -2,-0.1 -0.855 34.6-117.3-129.9 145.1 16.3 38.8 -38.8 53 53 A P >> - 0 0 62 0, 0.0 4,-1.1 0, 0.0 3,-1.0 -0.733 19.8-166.7-116.2 104.6 15.9 41.5 -36.1 54 54 A F H 3> S+ 0 0 21 -2,-0.8 4,-2.8 1,-0.2 3,-0.2 0.759 82.7 67.8 -48.0 -38.0 12.5 42.6 -35.0 55 55 A G H 3> S+ 0 0 38 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.912 103.9 41.5 -52.1 -54.0 13.8 45.7 -33.1 56 56 A L H <> S+ 0 0 51 -3,-1.0 4,-1.8 1,-0.2 -1,-0.3 0.784 114.5 54.7 -69.2 -21.3 15.0 47.6 -36.3 57 57 A I H X S+ 0 0 0 -4,-1.1 4,-2.3 -3,-0.2 -2,-0.2 0.910 109.3 45.6 -78.2 -39.1 11.8 46.5 -38.0 58 58 A K H X S+ 0 0 34 -4,-2.8 4,-2.7 2,-0.2 5,-0.3 0.994 113.2 50.1 -65.5 -54.9 9.5 47.9 -35.4 59 59 A S H X S+ 0 0 1 -4,-2.3 4,-1.4 1,-0.3 5,-0.2 0.911 111.7 47.4 -50.1 -50.6 11.5 51.2 -35.2 60 60 A Q H >X S+ 0 0 19 -4,-1.8 4,-1.7 2,-0.2 3,-0.5 0.849 114.1 47.0 -61.3 -47.1 11.4 51.7 -38.9 61 61 A L H >X S+ 0 0 3 -4,-2.3 4,-2.4 1,-0.2 3,-1.0 0.989 110.6 51.6 -59.0 -60.2 7.7 50.9 -39.1 62 62 A L H 3< S+ 0 0 2 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.704 107.5 54.9 -46.6 -24.1 6.8 53.2 -36.2 63 63 A W H X< S+ 0 0 0 -4,-1.4 3,-1.0 -3,-0.5 5,-0.4 0.942 111.8 43.0 -77.6 -42.2 8.8 56.0 -38.0 64 64 A F H X< S+ 0 0 7 -4,-1.7 3,-0.8 -3,-1.0 -2,-0.2 0.867 106.3 64.1 -66.6 -40.9 6.7 55.6 -41.0 65 65 A L T 3< S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.297 105.3 42.8 -82.4 10.0 3.6 55.3 -38.9 66 66 A H T < S- 0 0 60 -3,-1.0 2,-0.8 -5,-0.2 -1,-0.2 -0.163 118.7 -83.5-150.4 58.0 3.7 58.8 -37.5 67 67 A G S < S+ 0 0 33 -3,-0.8 84,-0.1 80,-0.2 -3,-0.1 -0.264 72.2 151.3 87.2 -41.7 4.7 61.4 -40.1 68 68 A D + 0 0 48 -2,-0.8 79,-0.4 -5,-0.4 80,-0.2 0.282 26.3 156.8 -53.8 130.6 8.4 61.1 -40.1 69 69 A T + 0 0 25 78,-0.2 73,-2.0 77,-0.1 74,-0.5 0.198 60.2 98.5-114.9 15.6 10.8 61.8 -42.9 70 70 A N B >> -F 141 0B 21 71,-0.3 3,-1.1 72,-0.1 4,-0.5 -0.924 60.8-154.6-118.6 124.8 13.6 62.5 -40.4 71 71 A I H 3> S+ 0 0 0 69,-2.5 4,-2.8 -2,-0.5 5,-0.3 0.599 78.2 92.0 -66.7 -13.5 16.3 60.0 -39.4 72 72 A R H 3> S+ 0 0 53 68,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.855 91.3 45.9 -55.2 -30.7 16.9 61.7 -35.9 73 73 A F H <4 S+ 0 0 37 -3,-1.1 4,-0.3 2,-0.2 -1,-0.2 0.914 113.4 50.0 -70.8 -38.6 14.2 59.2 -34.4 74 74 A L H ><>S+ 0 0 0 -4,-0.5 5,-2.2 1,-0.2 3,-0.9 0.920 111.9 47.6 -63.6 -37.6 15.8 56.3 -36.3 75 75 A L H ><5S+ 0 0 1 -4,-2.8 3,-1.0 1,-0.2 -1,-0.2 0.857 109.3 52.4 -67.5 -37.8 19.3 57.2 -35.0 76 76 A Q T 3<5S+ 0 0 104 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.309 105.2 56.6 -87.0 4.0 18.1 57.6 -31.4 77 77 A H T < 5S- 0 0 56 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.1 -0.274 117.9-110.5-116.5 29.1 16.5 54.2 -31.6 78 78 A R T < 5S+ 0 0 188 -3,-1.0 2,-0.5 1,-0.1 -3,-0.2 0.572 80.7 125.8 38.3 29.2 19.9 52.5 -32.6 79 79 A N < + 0 0 1 -5,-2.2 -2,-0.2 -6,-0.2 -1,-0.1 -0.859 28.7 168.8-106.7 127.7 18.6 51.8 -36.1 80 80 A H > + 0 0 80 -2,-0.5 3,-1.3 -3,-0.1 4,-0.4 0.146 36.4 120.1-132.1 32.4 20.7 53.1 -39.1 81 81 A I T 3 S+ 0 0 24 1,-0.2 3,-0.2 2,-0.1 -1,-0.1 0.880 88.7 35.4 -57.9 -37.4 19.1 51.4 -42.2 82 82 A W T 3> S+ 0 0 25 1,-0.2 4,-0.6 2,-0.1 -1,-0.2 0.182 92.5 105.6-103.2 11.6 18.2 54.8 -43.8 83 83 A D H X> + 0 0 9 -3,-1.3 4,-0.7 1,-0.2 3,-0.7 0.910 68.5 54.4 -60.7 -47.0 21.4 56.4 -42.5 84 84 A E H >> S+ 0 0 39 -4,-0.4 4,-1.5 -3,-0.2 3,-1.2 0.845 93.6 62.4 -75.0 -36.2 23.6 56.7 -45.7 85 85 A W H 3> S+ 0 0 52 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.851 103.2 58.0 -54.7 -29.2 21.3 58.6 -48.3 86 86 A A H << S+ 0 0 0 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.800 107.1 46.4 -64.5 -30.8 21.5 61.4 -45.6 87 87 A F H XX S+ 0 0 0 -3,-1.2 4,-3.3 -4,-0.7 3,-0.7 0.751 109.2 53.6 -84.2 -29.2 25.3 61.3 -46.0 88 88 A E H 3X S+ 0 0 95 -4,-1.5 4,-0.9 1,-0.2 -2,-0.2 0.932 106.2 52.7 -76.6 -39.9 25.0 61.2 -49.9 89 89 A K H 3< S+ 0 0 74 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.437 124.4 30.1 -69.8 5.0 22.9 64.4 -49.7 90 90 A W H X4 S+ 0 0 3 -3,-0.7 3,-2.9 -5,-0.2 6,-0.3 0.701 103.1 65.7-131.5 -48.1 25.7 65.8 -47.6 91 91 A V H 3< S+ 0 0 8 -4,-3.3 -3,-0.2 1,-0.3 7,-0.1 0.870 106.0 56.6 -40.7 -41.6 29.2 64.4 -48.5 92 92 A K T 3< S+ 0 0 115 -4,-0.9 2,-0.4 -5,-0.3 -1,-0.3 0.564 102.5 84.3 -59.6 -20.9 28.5 66.1 -51.8 93 93 A S S X S- 0 0 47 -3,-2.9 2,-2.9 1,-0.0 3,-2.0 -0.941 80.7 -95.8-157.8 152.4 27.9 69.7 -50.5 94 94 A D T 3 S+ 0 0 164 -2,-0.4 3,-0.1 1,-0.3 -3,-0.1 -0.063 114.5 44.5 -5.9 -22.9 28.6 73.1 -49.3 95 95 A E T 3 S+ 0 0 78 -2,-2.9 -1,-0.3 -5,-0.2 2,-0.2 0.809 112.4 65.3 -80.4 -52.0 28.6 72.7 -45.4 96 96 A Y < + 0 0 17 -3,-2.0 2,-0.3 -6,-0.3 -1,-0.1 -0.460 47.5 146.3 -84.7 138.8 30.8 69.5 -45.9 97 97 A H + 0 0 148 -2,-0.2 3,-0.1 -3,-0.1 -5,-0.1 -0.829 37.1 101.0-164.1 118.8 34.0 69.7 -47.3 98 98 A G + 0 0 46 -2,-0.3 -2,-0.0 1,-0.2 23,-0.0 -0.911 62.4 21.1 179.6-156.4 36.2 67.1 -45.7 99 99 A P S S- 0 0 42 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.201 75.5 -99.1 -31.0 151.9 37.3 63.7 -47.0 100 100 A D S S+ 0 0 84 1,-0.2 2,-3.8 -3,-0.1 -2,-0.1 0.779 81.6 125.8 -27.5 -57.7 37.6 62.1 -50.3 101 101 A M + 0 0 0 13,-0.1 2,-1.2 1,-0.1 -1,-0.2 0.053 14.7 131.6 9.8 -3.4 34.3 60.4 -49.6 102 102 A T S S+ 0 0 92 -2,-3.8 -1,-0.1 -11,-0.1 -14,-0.1 -0.727 88.5 16.2 -92.8 103.9 32.3 61.5 -52.6 103 103 A D S S+ 0 0 81 -2,-1.2 2,-0.2 -15,-0.0 -1,-0.1 0.665 87.3 151.2 84.6 128.3 31.1 58.1 -53.2 104 104 A F > + 0 0 22 14,-0.0 3,-1.3 -4,-0.0 2,-1.0 -0.431 42.6 57.5-144.1-156.4 31.7 56.0 -50.2 105 105 A G T >> S+ 0 0 8 1,-0.3 4,-1.5 2,-0.3 3,-1.3 -0.253 104.7 50.0 62.2 -89.8 29.7 52.9 -49.0 106 106 A H H >> S+ 0 0 103 -2,-1.0 2,-1.2 1,-0.3 3,-1.0 0.948 114.5 51.1 -42.9 -45.3 30.0 50.4 -52.1 107 107 A R H <4 S+ 0 0 73 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.3 -0.256 111.2 47.4 -93.3 49.7 33.7 51.3 -51.8 108 108 A S H <4 S+ 0 0 19 -3,-1.3 3,-0.4 -2,-1.2 -1,-0.3 0.289 90.7 72.5-159.7 -18.6 33.5 50.4 -48.2 109 109 A Q H << S+ 0 0 84 -4,-1.5 2,-0.3 -3,-1.0 -2,-0.2 0.715 135.0 3.5 -69.9 -25.7 31.6 47.0 -48.6 110 110 A K S < S+ 0 0 169 -4,-0.8 -1,-0.7 -5,-0.3 -2,-0.3 -0.788 106.6 166.6-157.1 123.2 35.2 46.5 -49.8 111 111 A A - 0 0 36 -3,-0.4 -3,-0.2 -2,-0.3 -7,-0.0 -0.464 39.4-125.7-121.4-176.7 37.1 49.8 -49.1 112 112 A P S S- 0 0 91 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.497 92.6 -35.4 -88.8-102.7 40.8 51.0 -49.1 113 113 A E S > S+ 0 0 126 1,-0.1 3,-1.4 2,-0.1 4,-0.2 0.475 113.7 119.9 -83.0 -17.0 41.4 52.7 -45.7 114 114 A F T >> + 0 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137 137 A A T 3<5S+ 0 0 65 -4,-2.7 -1,-0.3 3,-0.2 -2,-0.2 0.501 119.4 28.8 -55.9 -19.1 16.3 69.6 -40.2 138 138 A K T X45S+ 0 0 123 -3,-1.4 3,-2.0 -4,-0.4 -2,-0.1 0.480 128.0 23.9-112.0 -84.0 18.6 69.7 -43.1 139 139 A Y T 345S+ 0 0 26 -4,-0.5 -3,-0.2 1,-0.3 -2,-0.1 0.462 129.3 44.1 -74.5 11.0 21.0 66.9 -43.8 140 140 A G T 3<> S- 0 0 4 -2,-0.8 4,-1.8 -81,-0.0 3,-1.2 -0.894 77.1 -76.7-149.7 165.7 10.2 58.4 -47.9 146 146 A Y H 3> S+ 0 0 15 -2,-0.3 4,-2.9 1,-0.3 5,-0.4 0.735 125.0 65.4 -42.8 -36.3 7.3 56.2 -47.1 147 147 A G H 3> S+ 0 0 0 -79,-0.4 4,-2.1 1,-0.2 5,-0.3 0.960 109.2 35.7 -50.1 -57.4 6.5 58.3 -44.1 148 148 A S H <> S+ 0 0 16 -3,-1.2 4,-1.0 -5,-0.3 -1,-0.2 0.773 116.1 57.9 -76.4 -21.4 5.5 61.4 -46.3 149 149 A Q H < S+ 0 0 15 -4,-1.8 4,-0.5 2,-0.2 3,-0.4 0.987 116.1 31.3 -68.6 -58.4 4.1 59.1 -49.0 150 150 A W H < S+ 0 0 0 -4,-2.9 14,-1.8 1,-0.2 15,-0.3 0.925 134.9 27.7 -65.6 -47.0 1.5 57.3 -46.7 151 151 A R H < S+ 0 0 54 -4,-2.1 -1,-0.2 -5,-0.4 -3,-0.2 0.475 127.9 36.2 -95.9 -2.0 0.8 60.2 -44.3 152 152 A A < + 0 0 27 -4,-1.0 10,-0.2 -3,-0.4 -2,-0.2 0.049 58.9 179.7-148.7 42.2 1.5 63.3 -46.5 153 153 A W E -G 161 0C 50 8,-1.9 8,-2.1 -4,-0.5 2,-0.6 -0.244 30.4-133.7 -46.3 108.0 0.5 63.2 -50.2 154 154 A H E -G 160 0C 113 6,-0.2 2,-0.3 -6,-0.1 6,-0.2 -0.583 28.0-153.1 -70.4 116.1 1.6 66.6 -51.7 155 155 A T - 0 0 34 4,-2.9 3,-0.3 -2,-0.6 -1,-0.0 -0.686 25.4-118.9-100.0 140.2 -1.4 67.9 -53.8 156 156 A S S S+ 0 0 101 -2,-0.3 2,-0.6 1,-0.3 -1,-0.1 0.702 110.6 61.7 -39.6 -31.1 -1.7 70.2 -56.9 157 157 A K S S- 0 0 178 2,-0.2 2,-1.7 1,-0.0 -1,-0.3 -0.467 124.3 -89.0-104.5 66.1 -3.9 72.5 -54.8 158 158 A G S S+ 0 0 65 -2,-0.6 2,-0.1 -3,-0.3 -2,-0.1 -0.248 90.6 70.3 83.5 -53.2 -1.4 73.5 -52.0 159 159 A D S S- 0 0 93 -2,-1.7 -4,-2.9 -5,-0.1 2,-0.5 -0.272 70.3 -99.2-106.9-173.6 -1.7 70.8 -49.2 160 160 A T E -G 154 0C 65 -6,-0.2 2,-0.6 -2,-0.1 -6,-0.2 -0.847 18.9-146.3-119.6 129.9 -1.1 67.3 -48.0 161 161 A I E -G 153 0C 80 -8,-2.1 -8,-1.9 -2,-0.5 2,-1.6 -0.849 11.3-145.0 -88.2 119.3 -3.5 64.3 -47.8 162 162 A D > + 0 0 49 -2,-0.6 4,-2.1 -10,-0.2 3,-0.3 -0.589 27.4 177.9 -79.6 81.3 -3.0 61.9 -45.0 163 163 A Q H > S+ 0 0 37 -2,-1.6 4,-2.6 -14,-0.3 -12,-0.2 0.821 72.3 47.9 -58.3 -43.3 -4.0 58.7 -47.1 164 164 A L H > S+ 0 0 3 -14,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.872 108.8 55.1 -71.3 -36.0 -3.5 56.0 -44.5 165 165 A G H > S+ 0 0 15 -15,-0.3 4,-1.8 -3,-0.3 5,-0.2 0.981 110.7 46.4 -57.6 -50.0 -5.3 57.9 -41.9 166 166 A D H X S+ 0 0 91 -4,-2.1 4,-1.7 1,-0.3 -2,-0.2 0.884 110.5 50.9 -64.9 -40.8 -8.2 58.1 -44.3 167 167 A V H X S+ 0 0 9 -4,-2.6 4,-2.0 1,-0.2 -1,-0.3 0.902 108.7 51.8 -65.0 -35.5 -8.1 54.4 -45.2 168 168 A I H X S+ 0 0 4 -4,-2.9 4,-1.1 1,-0.2 -1,-0.2 0.807 110.5 49.9 -70.3 -24.8 -8.1 53.4 -41.5 169 169 A E H X S+ 0 0 127 -4,-1.8 4,-1.2 -3,-0.2 5,-0.3 0.773 110.8 49.0 -81.6 -21.1 -11.2 55.7 -41.0 170 170 A Q H X S+ 0 0 56 -4,-1.7 4,-1.0 -5,-0.2 -2,-0.2 0.832 103.8 61.1 -74.0 -34.9 -12.9 54.0 -44.0 171 171 A I H < S+ 0 0 0 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.1 0.911 106.8 46.6 -59.3 -42.2 -12.0 50.5 -42.6 172 172 A K H < S+ 0 0 92 -4,-1.1 -2,-0.2 2,-0.1 -1,-0.2 0.991 125.8 23.0 -56.7 -65.1 -14.1 51.3 -39.5 173 173 A T H < S+ 0 0 107 -4,-1.2 -3,-0.1 1,-0.2 -2,-0.1 0.977 134.1 29.0 -75.1 -62.7 -17.3 52.7 -41.2 174 174 A H S < S+ 0 0 118 -4,-1.0 -1,-0.2 -5,-0.3 3,-0.2 -0.176 74.5 164.6 -91.2 42.1 -17.4 51.4 -44.7 175 175 A P + 0 0 31 0, 0.0 2,-2.8 0, 0.0 31,-0.4 0.740 63.4 60.1 -32.6 -66.5 -15.5 47.8 -44.2 176 176 A Y S S+ 0 0 180 29,-0.1 2,-0.4 2,-0.1 -5,-0.1 -0.083 77.8 135.0 -58.2 45.0 -16.4 45.9 -47.4 177 177 A S - 0 0 12 -2,-2.8 29,-0.1 -3,-0.2 27,-0.1 -0.765 53.3-150.5-117.4 143.3 -14.9 48.4 -50.0 178 178 A R S S+ 0 0 205 -2,-0.4 2,-0.7 27,-0.1 -1,-0.1 0.511 88.1 76.6 -76.6 -9.7 -12.8 47.7 -52.9 179 179 A R + 0 0 192 1,-0.1 -2,-0.1 24,-0.1 24,-0.0 -0.943 51.4 122.1 -99.9 113.0 -11.2 51.0 -52.4 180 180 A L + 0 0 0 -2,-0.7 24,-2.4 25,-0.0 2,-0.3 -0.344 40.8 137.3-164.3 72.0 -8.7 50.7 -49.5 181 181 A I E -C 203 0A 62 22,-0.3 2,-0.3 -18,-0.1 22,-0.2 -0.878 40.4-167.3-131.9 153.2 -5.4 51.6 -51.0 182 182 A V E -C 202 0A 0 20,-0.8 20,-1.4 -2,-0.3 2,-0.3 -0.929 18.0-163.9-134.4 105.8 -2.4 53.6 -50.2 183 183 A S E -C 201 0A 31 -2,-0.3 18,-0.2 18,-0.2 17,-0.1 -0.730 11.7-172.8 -89.3 151.6 -0.2 54.2 -53.3 184 184 A A + 0 0 0 16,-2.0 2,-0.8 -2,-0.3 17,-0.1 0.498 60.2 95.2-114.7 -9.6 3.3 55.4 -52.6 185 185 A W + 0 0 96 15,-0.4 -1,-0.0 11,-0.1 -2,-0.0 -0.762 47.8 176.4 -90.6 106.9 4.2 56.0 -56.3 186 186 A N >> - 0 0 25 -2,-0.8 3,-1.3 1,-0.1 4,-0.9 -0.974 22.3-149.0-107.9 106.2 3.6 59.7 -57.2 187 187 A P T 34 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.701 90.9 63.3 -42.6 -32.8 4.7 60.4 -61.0 188 188 A E T 34 S+ 0 0 128 1,-0.2 0, 0.0 2,-0.1 0, 0.0 0.737 111.7 38.8 -65.0 -26.7 5.8 64.1 -60.3 189 189 A D T <> S+ 0 0 41 -3,-1.3 4,-1.1 1,-0.1 3,-0.3 0.668 98.0 73.8-104.5 -17.8 8.4 62.9 -58.1 190 190 A V T < S+ 0 0 22 -4,-0.9 2,-2.1 1,-0.2 -2,-0.1 0.845 77.5 71.9 -85.4 -22.9 9.8 59.7 -59.7 191 191 A P T 4 S+ 0 0 116 0, 0.0 -1,-0.2 0, 0.0 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