==== 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 1VZA . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR D.L.BIRDSALL,J.FINER-MOORE,R.M.STROUD . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15628.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 74.1 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 . 45 14.2 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 . 2 0.6 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 . 28 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 27.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 0 0 2 2 1 0 0 1 2 1 0 0 0 0 0 1 0 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 . 2 1 0 3 0 0 0 1 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 0 143 0, 0.0 3,-1.8 0, 0.0 41,-0.0 0.000 360.0 360.0 360.0 156.4 5.2 26.3 -41.3 2 2 A L T 3 + 0 0 25 1,-0.3 4,-0.1 40,-0.2 37,-0.1 0.812 360.0 45.9 -61.3 -26.7 4.6 29.9 -41.9 3 3 A E T >> S+ 0 0 2 1,-0.2 3,-1.9 2,-0.1 4,-1.1 0.444 75.0 105.4 -99.0 13.8 7.7 30.8 -44.0 4 4 A Q H X> S+ 0 0 71 -3,-1.8 4,-2.2 1,-0.3 3,-0.6 0.916 71.6 63.8 -63.8 -39.8 7.7 28.0 -46.4 5 5 A P H 3> S+ 0 0 43 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 0.700 103.3 54.4 -51.7 -16.8 6.4 30.3 -49.3 6 6 A Y H <> S+ 0 0 0 -3,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.885 108.9 40.0 -84.2 -47.8 9.7 32.1 -48.9 7 7 A L H XX S+ 0 0 11 -4,-1.1 4,-2.4 -3,-0.6 3,-0.8 0.984 116.7 55.3 -67.9 -48.2 12.3 29.3 -49.2 8 8 A D H 3X S+ 0 0 71 -4,-2.2 4,-1.4 1,-0.3 -2,-0.2 0.830 107.1 47.7 -49.4 -40.1 9.9 28.1 -52.0 9 9 A L H 3X S+ 0 0 0 -4,-1.1 4,-1.3 -5,-0.3 -1,-0.3 0.834 114.3 49.4 -69.6 -30.5 10.3 31.6 -53.7 10 10 A A H X S+ 0 0 0 -4,-1.3 3,-2.2 2,-0.2 4,-2.2 0.999 110.3 48.1 -65.0 -55.4 14.5 31.8 -58.7 14 14 A L H 3< S+ 0 0 22 -4,-1.6 -2,-0.2 -3,-0.4 3,-0.2 0.838 116.2 44.7 -40.6 -49.1 17.7 29.8 -58.5 15 15 A D H 3< S+ 0 0 121 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.404 132.6 15.2 -81.4 -11.6 16.2 27.2 -60.6 16 16 A E H << S+ 0 0 103 -3,-2.2 2,-0.3 -4,-1.1 -2,-0.2 0.143 84.6 127.0-146.1 27.4 14.6 29.4 -63.2 17 17 A G < - 0 0 16 -4,-2.2 2,-0.4 -3,-0.2 14,-0.1 -0.607 46.5-151.9 -77.4 129.1 16.1 32.8 -62.9 18 18 A H E -A 30 0A 138 12,-1.0 12,-1.9 -2,-0.3 -2,-0.1 -0.855 37.6 -92.0 -93.8 154.7 17.5 33.9 -66.2 19 19 A F E -A 29 0A 127 -2,-0.4 10,-0.2 10,-0.2 8,-0.1 -0.473 45.8-174.4 -63.4 130.8 20.3 36.2 -65.7 20 20 A K E -A 28 0A 106 8,-2.2 8,-2.5 -2,-0.0 2,-0.2 -0.958 16.2-142.7-119.4 135.9 19.1 39.9 -65.6 21 21 A P E -A 27 0A 87 0, 0.0 2,-0.3 0, 0.0 6,-0.1 -0.527 27.7-166.6 -76.6 172.2 21.9 42.6 -65.5 22 22 A D > - 0 0 32 4,-0.6 3,-1.8 -2,-0.2 6,-0.0 -0.881 35.4 -78.1-154.0 177.9 20.9 45.5 -63.3 23 23 A R T 3 S+ 0 0 163 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.961 123.7 50.2 -47.6 -52.2 21.8 49.1 -62.3 24 24 A T T 3 S- 0 0 29 1,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.112 106.9-121.1 -86.6 25.8 24.6 48.1 -60.1 25 25 A H S < S+ 0 0 173 -3,-1.8 2,-0.2 -2,-0.4 -1,-0.1 0.816 79.5 112.2 36.4 41.6 26.4 45.8 -62.7 26 26 A T S S- 0 0 34 236,-0.0 -4,-0.6 290,-0.0 2,-0.3 -0.590 72.3 -99.4-112.4-167.9 26.2 42.8 -60.4 27 27 A G E -A 21 0A 2 -2,-0.2 235,-1.9 -6,-0.1 2,-0.4 -0.796 26.1-156.4-124.4 159.3 23.8 40.0 -61.6 28 28 A T E -AB 20 261A 2 -8,-2.5 -8,-2.2 -2,-0.3 2,-0.6 -0.976 13.9-151.3-131.7 145.5 20.4 38.9 -60.9 29 29 A Y E -AB 19 260A 77 231,-2.4 231,-2.4 -2,-0.4 2,-0.3 -0.979 46.1-170.6-103.4 128.0 18.8 35.6 -61.3 30 30 A S E +AB 18 259A 7 -12,-1.9 -12,-1.0 -2,-0.6 2,-0.3 -0.945 33.9 178.1-134.7 150.4 15.2 36.9 -61.9 31 31 A I E - B 0 258A 19 227,-2.6 227,-2.4 -2,-0.3 2,-0.4 -0.932 18.5-146.0-137.8 167.6 11.6 36.2 -62.2 32 32 A F E + B 0 257A 162 -2,-0.3 225,-0.2 1,-0.3 224,-0.2 -0.975 68.2 31.1-134.4 135.1 8.7 38.4 -62.7 33 33 A G E + 0 0 53 223,-1.3 2,-0.3 222,-0.9 -1,-0.3 0.874 62.1 153.2 84.3 95.1 5.3 37.9 -61.3 34 34 A H E - B 0 255A 43 221,-1.0 221,-2.3 -3,-0.1 2,-0.4 -0.979 16.4-176.3-152.8 139.6 5.0 36.1 -57.9 35 35 A Q E + B 0 254A 99 -2,-0.3 2,-0.3 219,-0.2 219,-0.2 -0.972 10.2 171.5-133.2 138.1 2.4 36.3 -55.4 36 36 A M E - B 0 253A 11 217,-1.2 217,-2.8 -2,-0.4 2,-0.3 -0.966 15.0-146.5-142.8 156.6 2.6 34.4 -52.1 37 37 A R E - B 0 252A 132 -2,-0.3 2,-0.3 215,-0.2 215,-0.3 -0.910 8.5-161.2-133.1 158.2 0.6 34.5 -48.9 38 38 A F E - B 0 251A 4 213,-2.7 213,-2.4 -2,-0.3 2,-1.4 -0.997 21.0-136.5-136.2 131.6 0.9 34.2 -45.0 39 39 A D E > - B 0 250A 55 -2,-0.3 3,-1.8 211,-0.2 4,-0.3 -0.633 17.3-159.4 -90.6 91.2 -2.0 33.4 -42.6 40 40 A L G > S+ 0 0 4 -2,-1.4 3,-0.6 209,-0.7 -1,-0.2 0.534 81.2 68.0 -59.9 -6.9 -1.2 35.9 -39.9 41 41 A S G 3 S+ 0 0 63 208,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.147 92.2 59.6 -91.9 10.1 -3.3 34.0 -37.2 42 42 A K G < S- 0 0 156 -3,-1.8 2,-0.3 1,-0.4 -1,-0.2 0.387 124.3 -59.0-106.4 0.4 -1.0 30.9 -37.1 43 43 A G < - 0 0 8 -3,-0.6 -1,-0.4 -4,-0.3 238,-0.2 -0.971 64.2 -67.4 152.7-167.2 2.1 32.9 -36.0 44 44 A F - 0 0 0 236,-1.5 2,-3.6 -2,-0.3 187,-0.1 -0.944 38.5-133.1-125.0 110.7 4.4 35.9 -37.2 45 45 A P + 0 0 2 0, 0.0 2,-0.5 0, 0.0 189,-0.1 -0.096 54.3 139.3 -73.7 55.1 6.6 35.3 -40.4 46 46 A L - 0 0 0 -2,-3.6 -2,-0.1 1,-0.1 -43,-0.1 -0.804 68.6-102.8 -87.8 130.8 9.8 36.6 -39.0 47 47 A L - 0 0 1 -2,-0.5 5,-0.3 180,-0.3 -1,-0.1 -0.252 32.6-166.8 -66.3 147.0 12.1 34.0 -40.5 48 48 A T S S+ 0 0 0 229,-0.1 259,-2.8 258,-0.1 -1,-0.2 0.684 84.8 63.8 -96.2 -24.5 13.3 31.2 -38.3 49 49 A T S S+ 0 0 0 257,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.428 113.9 22.8 -82.0 4.7 15.9 30.1 -40.8 50 50 A K S S- 0 0 14 2,-0.1 259,-0.2 259,-0.0 -1,-0.2 -0.864 90.6-111.4-164.1 114.7 18.0 33.3 -40.8 51 51 A K + 0 0 90 256,-0.8 259,-0.4 257,-0.4 -3,-0.1 -0.491 34.9 179.3 -56.8 132.9 18.0 35.7 -38.0 52 52 A V - 0 0 8 -5,-0.3 2,-0.6 -2,-0.1 -2,-0.1 -0.938 28.9-125.1-125.6 131.9 16.4 39.0 -38.9 53 53 A P >> - 0 0 68 0, 0.0 3,-0.7 0, 0.0 4,-0.5 -0.778 16.6-164.4 -90.7 119.3 16.3 41.6 -36.0 54 54 A F H >> S+ 0 0 20 -2,-0.6 4,-2.6 1,-0.2 3,-0.7 0.759 82.5 70.1 -81.3 -18.1 12.8 42.9 -35.2 55 55 A G H 3> S+ 0 0 37 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.927 102.3 52.0 -60.6 -30.9 13.9 46.0 -33.1 56 56 A L H <> S+ 0 0 54 -3,-0.7 4,-0.7 1,-0.2 -1,-0.2 0.712 109.7 44.6 -76.1 -25.8 15.1 47.3 -36.5 57 57 A I H X S+ 0 0 5 -4,-0.7 4,-1.4 -5,-0.3 3,-0.7 0.843 111.3 39.9 -46.4 -65.5 11.7 51.6 -38.9 61 61 A L H 3X S+ 0 0 0 -4,-3.2 4,-1.9 1,-0.2 -1,-0.2 0.923 113.2 57.2 -52.9 -44.7 7.9 51.0 -39.6 62 62 A L H 3X S+ 0 0 1 -4,-2.1 4,-0.6 -5,-0.3 -1,-0.2 0.799 98.9 58.8 -59.0 -33.8 7.0 53.2 -36.7 63 63 A W H X<>S+ 0 0 0 -4,-1.9 3,-2.3 -3,-0.7 5,-0.8 0.986 107.3 48.8 -59.6 -53.1 8.9 56.1 -38.2 64 64 A F H ><5S+ 0 0 7 -4,-1.4 3,-1.8 1,-0.3 -2,-0.2 0.891 105.7 56.0 -54.5 -45.6 6.7 55.8 -41.2 65 65 A L H 3<5S+ 0 0 0 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.544 104.5 55.2 -64.1 -12.1 3.5 55.7 -39.1 66 66 A H T <<5S- 0 0 69 -3,-2.3 -1,-0.3 -4,-0.6 -2,-0.2 0.375 111.3-113.2-102.9 -3.3 4.4 59.1 -37.5 67 67 A G T < 5 + 0 0 28 -3,-1.8 -3,-0.1 -4,-0.5 -2,-0.1 0.291 64.9 153.9 94.0 -5.1 4.8 61.1 -40.7 68 68 A D < + 0 0 50 -5,-0.8 79,-0.3 1,-0.1 -1,-0.3 -0.243 34.7 174.8 -73.6 135.3 8.3 61.5 -40.1 69 69 A T + 0 0 17 78,-0.2 73,-2.6 -3,-0.1 2,-0.5 0.005 53.4 107.2-117.9 25.1 11.0 62.0 -42.7 70 70 A N B >> -F 141 0B 20 71,-0.2 3,-1.2 1,-0.1 4,-0.7 -0.869 59.5-150.9-124.9 132.5 13.9 62.5 -40.2 71 71 A I H 3> S+ 0 0 0 69,-2.5 4,-2.7 -2,-0.5 5,-0.3 0.631 84.5 83.3 -66.1 -7.9 16.7 60.3 -39.3 72 72 A R H 3> S+ 0 0 108 68,-0.3 4,-2.8 1,-0.3 5,-0.3 0.959 90.8 50.7 -66.9 -40.0 17.0 61.7 -35.8 73 73 A F H <> S+ 0 0 38 -3,-1.2 4,-0.7 1,-0.2 -1,-0.3 0.894 113.1 48.9 -63.1 -37.1 14.2 59.3 -34.6 74 74 A L H ><>S+ 0 0 1 -4,-0.7 5,-2.7 2,-0.2 3,-1.2 0.972 109.7 45.8 -69.2 -52.9 16.1 56.6 -36.2 75 75 A L H ><5S+ 0 0 13 -4,-2.7 3,-2.9 1,-0.3 -2,-0.2 0.938 112.0 54.2 -58.9 -41.5 19.6 57.3 -34.8 76 76 A Q H 3<5S+ 0 0 107 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.787 109.7 50.3 -56.1 -30.8 18.0 57.7 -31.4 77 77 A H T <<5S- 0 0 61 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.154 119.1-113.4 -96.7 15.8 16.6 54.4 -32.1 78 78 A R T < 5S+ 0 0 229 -3,-2.9 2,-0.3 1,-0.2 -3,-0.2 0.631 73.5 135.8 62.5 21.6 19.9 52.8 -33.0 79 79 A N < + 0 0 0 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.665 24.2 162.5-102.0 144.4 18.7 52.4 -36.6 80 80 A H > + 0 0 103 -2,-0.3 4,-0.6 -3,-0.1 3,-0.5 0.400 39.9 112.5-143.2 19.5 20.8 53.3 -39.7 81 81 A I T 4 S+ 0 0 83 1,-0.3 3,-0.4 2,-0.1 -2,-0.0 0.981 96.1 38.9 -48.6 -48.2 19.2 51.6 -42.7 82 82 A W T >> S+ 0 0 38 1,-0.2 3,-1.3 2,-0.1 4,-0.8 0.643 92.2 96.3 -74.5 -21.4 18.4 55.0 -43.8 83 83 A D H >> S+ 0 0 6 -3,-0.5 4,-1.8 1,-0.3 3,-1.6 0.874 75.5 56.6 -35.9 -63.4 21.7 56.6 -42.7 84 84 A E H 3X S+ 0 0 93 -4,-0.6 4,-1.7 -3,-0.4 -1,-0.3 0.575 99.0 57.1 -60.2 -24.8 23.7 56.6 -45.8 85 85 A W H <> S+ 0 0 92 -3,-1.3 4,-1.2 2,-0.2 -1,-0.3 0.702 110.0 44.0 -81.4 -25.0 21.2 58.6 -48.2 86 86 A A H X S+ 0 0 74 -4,-1.2 3,-2.4 -3,-0.3 4,-1.8 0.977 113.4 54.1 -64.3 -51.6 23.4 64.8 -49.6 90 90 A W H 3< S+ 0 0 15 -4,-2.0 6,-0.3 1,-0.3 -1,-0.2 0.700 97.5 61.9 -38.8 -56.4 25.7 66.1 -46.7 91 91 A V T 3< S+ 0 0 9 -4,-2.1 -1,-0.3 -3,-0.3 11,-0.2 0.252 114.3 34.7 -65.3 -3.6 29.0 65.0 -48.2 92 92 A K T <4 S+ 0 0 140 -3,-2.4 -1,-0.2 -4,-0.2 -2,-0.2 0.624 88.4 101.3-105.4 -54.5 28.4 67.3 -51.2 93 93 A S S >< S- 0 0 25 -4,-1.8 3,-2.8 2,-0.1 0, 0.0 -0.275 94.3 -95.2 -53.9 119.5 26.6 70.3 -49.9 94 94 A D T 3 S+ 0 0 138 1,-0.3 -1,-0.1 -3,-0.0 -4,-0.0 0.510 121.0 64.0 5.2 -60.2 28.9 73.2 -49.6 95 95 A E T 3 + 0 0 82 1,-0.1 2,-1.8 2,-0.1 -1,-0.3 0.572 66.1 111.9 -62.8 -3.5 29.5 72.5 -45.8 96 96 A Y < + 0 0 21 -3,-2.8 2,-0.8 -6,-0.3 -1,-0.1 -0.451 43.0 167.1 -74.8 95.3 31.2 69.0 -46.4 97 97 A H + 0 0 164 -2,-1.8 -1,-0.1 0, 0.0 -2,-0.1 -0.940 40.2 64.1-118.7 100.0 34.5 70.2 -45.3 98 98 A G S S- 0 0 49 -2,-0.8 -2,-0.0 1,-0.1 0, 0.0 -0.907 80.3 -64.2 176.2-147.2 36.6 67.3 -44.7 99 99 A P - 0 0 76 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.942 68.6 -22.9-101.1-101.7 37.9 64.6 -46.9 100 100 A D S S+ 0 0 75 1,-0.1 2,-3.1 3,-0.0 -2,-0.1 0.830 75.1 112.2 -92.6 -83.4 37.5 61.7 -49.3 101 101 A M > + 0 0 1 2,-0.1 3,-0.7 13,-0.0 -1,-0.1 -0.269 38.2 122.2 36.1 -44.4 34.1 60.1 -48.5 102 102 A T T 3 S+ 0 0 85 -2,-3.1 2,-0.4 1,-0.3 -10,-0.0 -0.378 89.0 12.6 -48.5 109.9 32.5 61.1 -51.9 103 103 A D T 3 S+ 0 0 95 -15,-0.0 -1,-0.3 3,-0.0 3,-0.2 -0.656 83.6 154.7 119.8 -47.4 31.5 57.7 -53.1 104 104 A F X + 0 0 24 -3,-0.7 2,-3.2 -2,-0.4 3,-1.2 -0.125 49.0 77.3 30.6-128.8 32.0 55.8 -49.9 105 105 A G T 3 S+ 0 0 13 1,-0.3 4,-0.5 9,-0.1 -1,-0.2 -0.023 106.3 28.5 46.3 -52.8 29.6 52.8 -50.3 106 106 A H T 3> S+ 0 0 89 -2,-3.2 4,-2.4 1,-0.4 2,-1.3 0.713 117.4 55.1 -95.4 -59.9 31.8 50.7 -52.7 107 107 A R T <4 S+ 0 0 63 -3,-1.2 -1,-0.4 1,-0.2 2,-0.2 -0.695 107.8 59.3 -78.0 100.8 35.3 51.9 -51.6 108 108 A S B >4 S+G 111 0C 16 -2,-1.3 3,-0.9 3,-0.7 7,-0.3 -0.744 112.0 27.8 160.6 -93.5 34.1 50.8 -48.3 109 109 A Q T 34 S+ 0 0 58 -4,-0.5 -2,-0.2 1,-0.3 -3,-0.1 0.433 133.3 37.5 -87.6 5.2 33.3 47.1 -48.5 110 110 A K T 3< S- 0 0 147 -4,-2.4 -1,-0.3 1,-0.4 4,-0.1 -0.461 116.1-100.8-135.4 68.6 35.7 46.5 -51.3 111 111 A A B < +G 108 0C 59 -3,-0.9 -3,-0.7 1,-0.2 -1,-0.4 -0.308 65.4 125.2 92.9-167.9 38.7 48.9 -50.1 112 112 A P S > S- 0 0 82 0, 0.0 3,-0.8 0, 0.0 -1,-0.2 0.462 91.4 -61.4 -76.3-120.2 40.8 51.3 -49.7 113 113 A E G > S+ 0 0 94 1,-0.2 3,-1.3 2,-0.1 5,-0.1 0.614 109.3 111.2 -52.5 -14.1 41.3 52.8 -46.2 114 114 A F G 3 + 0 0 0 1,-0.3 5,-0.5 3,-0.1 4,-0.3 0.524 53.9 74.1 -51.5 -24.3 37.6 53.6 -46.7 115 115 A A G <> S+ 0 0 54 -3,-0.8 4,-1.6 -7,-0.3 -1,-0.3 0.984 109.3 26.5 -42.5 -65.2 36.3 51.2 -44.2 116 116 A A T X4 S+ 0 0 58 -3,-1.3 3,-2.1 2,-0.2 4,-0.3 0.708 120.0 43.0 -82.7-116.9 37.5 53.4 -41.3 117 117 A V T 3> S+ 0 0 62 1,-0.3 4,-3.3 2,-0.2 5,-0.2 0.271 118.6 48.9 11.0 -67.2 37.7 57.2 -42.1 118 118 A Y H 3> S+ 0 0 1 -4,-0.3 4,-2.7 2,-0.3 -1,-0.3 0.922 106.1 53.5 -55.3 -58.1 34.4 57.0 -43.9 119 119 A H H S+ 0 0 138 -4,-0.3 4,-2.8 2,-0.2 5,-0.4 0.976 108.4 54.5 -66.5 -47.5 33.8 58.0 -38.8 121 121 A E H X S+ 0 0 30 -4,-3.3 4,-1.5 1,-0.2 -1,-0.2 0.865 111.5 48.1 -57.4 -30.8 32.7 60.7 -41.4 122 122 A M H >X S+ 0 0 21 -4,-2.7 4,-2.6 -5,-0.2 3,-0.6 0.996 110.9 48.6 -66.7 -59.5 29.3 59.1 -41.3 123 123 A A H 3X S+ 0 0 49 -4,-2.9 4,-1.7 1,-0.3 5,-0.2 0.884 109.0 52.3 -52.4 -42.9 29.3 59.0 -37.5 124 124 A K H >X S+ 0 0 136 -4,-2.8 4,-2.4 1,-0.3 3,-0.6 0.907 110.1 50.4 -60.4 -40.4 30.3 62.6 -37.1 125 125 A F H X S+ 0 0 120 -4,-2.4 3,-1.8 -5,-0.2 4,-1.2 0.982 113.3 51.9 -62.6 -52.2 25.8 66.6 -35.6 129 129 A V H 3< S+ 0 0 0 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.888 102.8 57.0 -48.1 -50.2 22.4 65.3 -36.7 130 130 A L T 3< S+ 0 0 43 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.1 0.213 129.0 7.7 -73.6 12.4 21.3 64.0 -33.2 131 131 A H T <4 S+ 0 0 123 -3,-1.8 2,-1.0 1,-0.2 -2,-0.2 0.153 103.8 82.5-151.9 -61.5 21.8 67.4 -31.6 132 132 A D X - 0 0 74 -4,-1.2 4,-3.0 -5,-0.4 -1,-0.2 -0.332 59.4-170.7 -64.4 101.9 22.5 70.4 -33.9 133 133 A D H > S+ 0 0 90 -2,-1.0 4,-2.8 2,-0.2 -1,-0.2 0.860 78.6 58.8 -65.6 -36.4 18.9 70.9 -34.8 134 134 A A H > S+ 0 0 72 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.939 113.4 41.0 -63.2 -33.0 19.6 73.3 -37.5 135 135 A F H >>>S+ 0 0 3 2,-0.2 4,-3.3 1,-0.2 3,-1.8 0.953 110.4 55.2 -70.7 -58.7 21.6 70.6 -39.2 136 136 A A H 3X5S+ 0 0 4 -4,-3.0 4,-2.0 -8,-0.3 -2,-0.2 0.965 107.4 55.5 -39.7 -44.8 19.2 67.8 -38.4 137 137 A A H 3<5S+ 0 0 62 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.764 118.3 28.3 -66.0 -25.3 16.7 70.0 -40.1 138 138 A K H <<5S+ 0 0 86 -3,-1.8 -1,-0.2 -4,-0.7 -2,-0.2 0.642 131.4 29.0-119.0 -12.6 18.5 70.4 -43.4 139 139 A Y H <5S+ 0 0 10 -4,-3.3 -49,-0.2 -3,-0.1 -3,-0.2 0.266 117.9 50.2-125.2 10.1 20.6 67.3 -43.7 140 140 A G S <> S- 0 0 16 -2,-0.8 3,-2.2 51,-0.0 4,-1.2 -0.878 78.8 -72.8-140.7 164.7 10.2 58.6 -48.0 146 146 A Y H >> S+ 0 0 14 -2,-0.3 4,-2.7 1,-0.3 3,-0.6 0.756 121.6 65.5 -33.8 -42.5 7.3 56.4 -46.9 147 147 A G H 3> S+ 0 0 0 -79,-0.3 4,-0.9 1,-0.3 -1,-0.3 0.851 115.0 28.4 -58.4 -35.2 6.4 58.5 -43.9 148 148 A S H <> S+ 0 0 13 -3,-2.2 4,-0.8 2,-0.2 -1,-0.3 0.567 114.1 63.1-103.8 0.3 5.3 61.4 -46.0 149 149 A Q H << S+ 0 0 14 -4,-1.2 3,-0.5 -3,-0.6 14,-0.3 0.971 113.8 35.9 -78.1 -50.0 4.3 59.4 -48.9 150 150 A W H < S+ 0 0 1 -4,-2.7 14,-2.2 1,-0.2 15,-0.4 0.637 131.8 27.1 -67.9 -32.1 1.7 57.9 -46.7 151 151 A R H < S+ 0 0 49 -4,-0.9 -1,-0.2 -5,-0.3 -2,-0.2 0.203 126.3 33.8-122.7 13.9 0.7 60.9 -44.5 152 152 A A < + 0 0 20 -4,-0.8 2,-1.1 -3,-0.5 10,-0.2 -0.431 60.2 179.5-173.3 69.4 1.4 64.0 -46.7 153 153 A W E -H 161 0D 50 8,-2.2 8,-1.4 -3,-0.2 2,-0.6 -0.821 36.8-125.8 -78.5 111.0 0.8 63.4 -50.2 154 154 A H E -H 160 0D 116 -2,-1.1 6,-0.3 6,-0.2 2,-0.1 -0.641 29.9-151.8 -57.9 110.7 1.7 66.7 -51.5 155 155 A T - 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