==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 05-APR-12 4EIN . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR A.DOWIERCIAL,A.JARMULA,W.R.RYPNIEWSKI,P.WILK,B.KIERDASZUK,W. . 569 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22994.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 401 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 14.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 62 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 142 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.1 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 1 2 2 3 0 1 0 2 2 0 2 0 0 0 1 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 2 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 4 2 0 0 0 2 0 0 2 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 2 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 21 A R 0 0 275 0, 0.0 2,-0.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -56.3 114.7 -26.8 48.7 2 22 A H > - 0 0 45 1,-0.1 3,-1.7 245,-0.1 4,-0.3 -0.460 360.0-132.4 -56.9 128.9 111.0 -26.0 49.2 3 23 A G T >> S+ 0 0 14 1,-0.3 3,-1.4 2,-0.2 4,-0.6 0.783 100.6 68.4 -64.4 -23.4 109.8 -25.0 45.7 4 24 A E H >> S+ 0 0 0 1,-0.3 4,-2.0 2,-0.2 3,-0.6 0.763 83.2 76.8 -61.7 -24.7 108.1 -21.9 46.8 5 25 A L H <> S+ 0 0 51 -3,-1.7 4,-2.7 1,-0.2 -1,-0.3 0.833 87.8 58.1 -58.3 -29.1 111.5 -20.5 47.5 6 26 A Q H <> S+ 0 0 54 -3,-1.4 4,-2.2 -4,-0.3 -1,-0.2 0.899 105.6 48.2 -65.1 -40.6 112.0 -19.9 43.7 7 27 A Y H S+ 0 0 67 -4,-2.4 4,-3.1 1,-0.2 5,-0.6 0.888 109.1 46.8 -64.3 -40.0 115.1 -10.2 42.4 14 34 A I H X5S+ 0 0 0 -4,-2.1 4,-1.6 3,-0.2 -1,-0.2 0.910 112.9 50.8 -69.6 -38.0 112.5 -7.9 40.8 15 35 A L H <5S+ 0 0 45 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.868 121.6 33.3 -66.3 -34.7 112.5 -5.8 44.0 16 36 A R H <5S+ 0 0 153 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.854 137.2 16.1 -89.5 -40.3 116.3 -5.5 44.0 17 37 A C H <5S+ 0 0 56 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.459 91.3 113.3-121.0 -9.4 117.2 -5.5 40.2 18 38 A G << - 0 0 18 -4,-1.6 2,-0.4 -5,-0.6 14,-0.2 -0.247 60.0-127.2 -65.7 159.8 114.0 -4.7 38.3 19 39 A F E -A 31 0A 110 12,-2.3 12,-2.3 1,-0.0 2,-0.3 -0.816 25.4-103.3-105.9 143.6 113.6 -1.5 36.4 20 40 A K E +A 30 0A 103 -2,-0.4 2,-0.4 10,-0.2 10,-0.2 -0.527 46.8 179.3 -64.7 130.9 110.8 0.9 36.7 21 41 A K E -A 29 0A 3 8,-2.8 8,-2.0 -2,-0.3 442,-0.1 -0.969 23.6-135.0-144.2 118.8 108.6 0.4 33.8 22 42 A E - 0 0 96 -2,-0.4 2,-0.3 6,-0.2 5,-0.0 -0.299 30.3-158.5 -61.1 158.2 105.4 2.3 33.0 23 43 A D - 0 0 11 1,-0.0 5,-0.1 -2,-0.0 410,-0.1 -0.900 31.4 -83.8-145.2 172.1 102.5 0.1 31.9 24 44 A R S S+ 0 0 160 -2,-0.3 409,-0.1 408,-0.2 -2,-0.0 0.757 123.1 38.5 -48.8 -42.0 99.2 0.1 30.1 25 45 A T S S- 0 0 88 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.945 107.8-118.9 -67.2 -72.6 97.1 1.2 33.0 26 46 A G S S+ 0 0 47 2,-0.0 -2,-0.1 0, 0.0 -4,-0.0 0.352 79.3 114.3 138.7 17.5 99.5 3.7 34.4 27 47 A T S S- 0 0 58 206,-0.0 206,-0.2 1,-0.0 207,-0.1 0.703 71.5-131.4 -86.9 -16.6 100.2 2.4 37.9 28 48 A G - 0 0 2 -5,-0.1 205,-2.1 204,-0.1 206,-0.3 0.321 22.5-151.0 80.3 140.5 103.8 1.7 37.2 29 49 A T E -AB 21 232A 1 -8,-2.0 -8,-2.8 203,-0.2 2,-0.5 -0.920 21.3-120.6-132.8 167.1 105.8 -1.5 37.9 30 50 A L E -AB 20 231A 30 201,-2.5 201,-2.8 -2,-0.3 2,-0.3 -0.951 48.2-173.0-101.6 138.4 109.2 -2.8 38.7 31 51 A S E -AB 19 230A 1 -12,-2.3 -12,-2.3 -2,-0.5 2,-0.4 -0.960 28.7-174.7-139.6 147.4 110.0 -5.3 35.9 32 52 A V E - B 0 229A 17 197,-2.4 197,-2.6 -2,-0.3 2,-0.6 -0.978 24.3-137.8-136.7 141.2 112.5 -7.9 34.7 33 53 A F E S+ B 0 228A 7 -2,-0.4 195,-0.2 195,-0.2 194,-0.1 -0.921 72.7 21.8-106.6 118.0 112.2 -9.6 31.3 34 54 A G E + 0 0 3 193,-2.5 2,-0.3 -2,-0.6 193,-0.2 0.749 64.2 160.4 96.6 97.4 112.9 -13.3 31.2 35 55 A M E - B 0 226A 17 191,-1.6 191,-2.7 -3,-0.1 2,-0.3 -0.972 15.3-165.8-136.3 162.4 112.6 -15.6 34.2 36 56 A Q E + B 0 225A 51 -2,-0.3 2,-0.3 189,-0.2 189,-0.2 -0.988 6.7 176.9-151.4 136.0 112.2 -19.3 34.7 37 57 A A E - B 0 224A 3 187,-1.9 187,-3.0 -2,-0.3 2,-0.5 -0.965 17.9-144.8-133.4 152.8 111.2 -21.5 37.7 38 58 A R E - B 0 223A 80 -2,-0.3 2,-0.6 185,-0.2 185,-0.2 -0.972 11.7-168.4-126.4 118.1 110.7 -25.2 38.0 39 59 A Y E - B 0 222A 1 183,-3.2 183,-2.9 -2,-0.5 2,-0.1 -0.902 19.1-133.8-107.7 115.0 108.0 -26.6 40.4 40 60 A S E - B 0 221A 37 -2,-0.6 181,-0.2 181,-0.2 180,-0.1 -0.406 15.3-170.5 -64.2 141.1 108.1 -30.3 41.1 41 61 A L + 0 0 0 179,-2.9 2,-0.7 4,-0.1 3,-0.3 0.182 45.9 123.7-110.9 7.4 104.7 -31.9 40.9 42 62 A R S S- 0 0 80 178,-0.3 178,-0.1 1,-0.2 3,-0.1 -0.674 94.8 -26.0 -85.0 109.5 106.0 -35.2 42.4 43 63 A D S S+ 0 0 131 -2,-0.7 2,-0.3 176,-0.1 -1,-0.2 0.624 131.0 65.1 58.7 18.4 103.9 -36.1 45.5 44 64 A E S S- 0 0 52 -3,-0.3 208,-0.2 208,-0.1 -1,-0.1 -0.976 71.4-133.4-155.1 168.7 103.0 -32.5 46.1 45 65 A F - 0 0 0 206,-2.8 2,-2.0 -2,-0.3 -4,-0.1 -0.988 21.8-127.8-127.3 127.0 101.1 -29.7 44.5 46 66 A P + 0 0 0 0, 0.0 2,-0.7 0, 0.0 159,-0.1 -0.364 49.3 147.4 -80.7 70.6 102.6 -26.2 44.2 47 67 A L - 0 0 0 -2,-2.0 -2,-0.1 204,-0.1 -43,-0.1 -0.918 56.0-113.8-103.1 110.2 99.7 -24.1 45.8 48 68 A L - 0 0 2 -2,-0.7 5,-0.4 150,-0.2 -1,-0.0 -0.155 29.1-169.0 -59.5 138.5 101.6 -21.2 47.4 49 69 A T S S+ 0 0 0 199,-0.2 229,-3.2 1,-0.1 3,-0.2 0.569 72.9 75.8-104.0 -13.9 101.6 -21.0 51.2 50 70 A T S S+ 0 0 0 1,-0.3 2,-0.3 227,-0.2 -1,-0.1 0.619 117.4 11.1 -78.6 -11.2 103.1 -17.5 51.9 51 71 A K S S- 0 0 71 229,-0.1 -1,-0.3 147,-0.0 229,-0.1 -0.894 96.6 -97.1-157.3 142.6 99.8 -16.2 50.9 52 72 A R - 0 0 161 226,-0.6 2,-0.4 -2,-0.3 -3,-0.1 -0.235 32.3-149.6 -57.9 136.1 96.5 -17.9 50.2 53 73 A V - 0 0 10 -5,-0.4 2,-2.0 145,-0.1 3,-0.2 -0.880 24.4-114.1-106.0 144.8 95.7 -18.8 46.5 54 74 A F > + 0 0 98 -2,-0.4 4,-1.9 1,-0.2 3,-0.4 -0.478 41.5 172.6 -80.1 74.9 92.0 -18.9 45.3 55 75 A W H > S+ 0 0 41 -2,-2.0 4,-2.6 1,-0.2 5,-0.2 0.823 73.5 57.8 -54.8 -40.9 91.9 -22.6 44.6 56 76 A K H > S+ 0 0 102 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.929 109.6 49.2 -58.5 -43.2 88.2 -22.7 43.9 57 77 A G H > S+ 0 0 0 -3,-0.4 4,-2.1 2,-0.2 5,-0.2 0.889 109.2 50.2 -55.2 -51.3 88.9 -20.1 41.2 58 78 A V H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.947 115.0 43.1 -57.1 -52.4 91.8 -22.1 39.7 59 79 A L H X S+ 0 0 5 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.939 115.6 44.9 -64.4 -50.0 89.8 -25.2 39.4 60 80 A E H X S+ 0 0 23 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.893 112.8 53.0 -63.6 -39.4 86.5 -23.8 38.1 61 81 A E H X S+ 0 0 19 -4,-2.1 4,-2.6 -5,-0.3 -1,-0.2 0.908 109.6 48.5 -59.0 -45.9 88.4 -21.6 35.5 62 82 A L H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.919 110.4 50.1 -67.3 -39.1 90.2 -24.6 34.2 63 83 A L H X S+ 0 0 24 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.873 110.0 52.6 -64.0 -32.0 87.0 -26.6 33.9 64 84 A W H <>S+ 0 0 4 -4,-2.1 5,-1.3 2,-0.2 4,-0.4 0.925 108.5 49.2 -70.8 -43.1 85.5 -23.6 32.0 65 85 A F H ><5S+ 0 0 2 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.916 108.9 54.4 -57.0 -46.9 88.4 -23.5 29.6 66 86 A I H 3<5S+ 0 0 6 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.896 104.2 52.8 -63.6 -35.0 88.1 -27.2 29.0 67 87 A K T 3<5S- 0 0 109 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.579 114.0-120.2 -79.2 -1.2 84.5 -27.0 28.1 68 88 A G T < 5 + 0 0 16 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.545 54.6 160.7 78.5 11.5 85.4 -24.4 25.5 69 89 A S < + 0 0 22 -5,-1.3 41,-0.5 41,-0.1 -1,-0.2 -0.289 28.5 179.7 -66.2 140.9 83.3 -21.6 27.0 70 90 A T + 0 0 5 53,-0.3 35,-2.2 40,-0.2 2,-0.7 0.088 53.0 108.3-120.3 19.6 83.9 -18.0 26.2 71 91 A N B >> -F 104 0B 30 33,-0.2 3,-1.5 52,-0.2 4,-1.1 -0.868 56.6-156.8 -99.5 113.5 81.0 -16.8 28.4 72 92 A A H 3> S+ 0 0 2 31,-3.0 4,-2.8 -2,-0.7 3,-0.3 0.862 93.0 61.1 -56.0 -29.9 82.1 -15.0 31.6 73 93 A K H 3> S+ 0 0 113 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.794 93.7 61.0 -69.4 -28.1 78.7 -15.8 33.1 74 94 A E H <4 S+ 0 0 73 -3,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.880 112.9 38.9 -72.1 -33.8 79.2 -19.5 32.7 75 95 A L H ><>S+ 0 0 1 -4,-1.1 3,-2.4 -3,-0.3 5,-1.2 0.936 112.8 54.3 -69.9 -48.4 82.2 -19.1 35.0 76 96 A S H ><5S+ 0 0 24 -4,-2.8 3,-2.0 1,-0.3 -2,-0.2 0.804 97.8 66.8 -56.9 -30.0 80.6 -16.5 37.3 77 97 A S T 3<5S+ 0 0 81 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.639 96.1 56.7 -69.6 -16.2 77.7 -19.0 37.8 78 98 A K T < 5S- 0 0 82 -3,-2.4 -1,-0.3 2,-0.2 -2,-0.2 0.406 128.1 -98.4 -94.3 4.9 80.2 -21.3 39.7 79 99 A G T < 5S+ 0 0 22 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.658 91.3 118.7 85.9 19.8 81.0 -18.5 42.1 80 100 A V < + 0 0 0 -5,-1.2 3,-0.3 1,-0.1 -2,-0.2 -0.945 31.6 170.8-123.1 110.7 84.2 -17.5 40.3 81 101 A R >> + 0 0 161 -2,-0.6 3,-1.3 1,-0.2 4,-0.5 0.177 38.7 114.6-112.0 17.4 83.9 -13.9 39.1 82 102 A I T 34 S+ 0 0 72 1,-0.3 -1,-0.2 2,-0.1 4,-0.2 0.691 83.4 40.6 -64.6 -25.4 87.5 -13.2 37.9 83 103 A W T 3> S+ 0 0 23 -3,-0.3 4,-0.7 -11,-0.2 3,-0.3 0.453 88.4 95.4-100.7 0.0 86.5 -12.7 34.3 84 104 A D T X4 S+ 0 0 47 -3,-1.3 3,-1.3 1,-0.2 4,-0.3 0.904 79.4 53.7 -61.9 -47.8 83.3 -10.8 34.8 85 105 A A G >< S+ 0 0 72 -4,-0.5 3,-1.2 1,-0.3 6,-0.2 0.876 105.4 56.7 -50.2 -41.2 84.7 -7.2 34.4 86 106 A N G 34 S+ 0 0 33 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.2 0.686 111.6 41.3 -69.3 -20.0 86.2 -8.2 31.0 87 107 A G G << S+ 0 0 2 -3,-1.3 16,-2.7 -4,-0.7 17,-0.3 0.266 88.2 127.0-108.0 9.9 82.8 -9.2 29.7 88 108 A S S <> S- 0 0 35 -3,-1.2 4,-2.8 -4,-0.3 5,-0.3 -0.195 70.8-113.6 -66.0 158.0 80.8 -6.3 31.2 89 109 A R H > S+ 0 0 68 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.922 116.6 45.2 -53.0 -50.6 78.5 -4.1 29.0 90 110 A D H > S+ 0 0 131 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.903 114.5 48.7 -69.5 -37.4 80.7 -1.0 29.5 91 111 A F H > S+ 0 0 66 -6,-0.2 4,-0.9 2,-0.2 -2,-0.2 0.962 113.7 44.5 -68.8 -48.0 83.9 -2.9 28.9 92 112 A L H ><>S+ 0 0 0 -4,-2.8 5,-3.0 1,-0.2 3,-0.6 0.871 113.0 53.1 -60.8 -38.1 82.7 -4.7 25.7 93 113 A D H ><5S+ 0 0 66 -4,-2.1 3,-1.6 -5,-0.3 5,-0.3 0.873 102.4 58.2 -67.8 -38.1 81.2 -1.4 24.4 94 114 A S H 3<5S+ 0 0 85 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.729 105.6 49.9 -63.2 -23.1 84.5 0.4 24.9 95 115 A L T <<5S- 0 0 78 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.344 124.9-102.8 -95.1 4.6 86.2 -2.1 22.5 96 116 A G T < 5S+ 0 0 59 -3,-1.6 3,-0.3 -4,-0.1 2,-0.2 0.682 85.7 128.0 80.7 21.6 83.5 -1.6 19.9 97 117 A F > < + 0 0 28 -5,-3.0 3,-1.6 1,-0.2 -4,-0.2 -0.241 16.7 140.1-103.2 48.3 81.7 -4.9 20.7 98 118 A S T 3 + 0 0 90 1,-0.3 -1,-0.2 -5,-0.3 -5,-0.1 0.765 66.7 59.6 -63.3 -24.7 78.3 -3.2 21.2 99 119 A A T 3 S+ 0 0 100 -3,-0.3 -1,-0.3 -7,-0.1 2,-0.2 0.592 87.2 97.1 -79.8 -15.1 76.6 -6.1 19.3 100 120 A R S < S- 0 0 27 -3,-1.6 2,-0.1 -8,-0.1 3,-0.1 -0.525 78.2-117.5 -76.8 146.5 77.8 -8.7 21.8 101 121 A Q > - 0 0 133 -2,-0.2 3,-2.0 1,-0.1 22,-0.1 -0.414 47.8 -86.8 -73.6 154.7 75.8 -10.0 24.7 102 122 A E T 3 S+ 0 0 86 1,-0.3 -14,-0.2 -2,-0.1 -29,-0.1 -0.381 117.7 35.0 -68.0 137.2 77.2 -9.2 28.1 103 123 A G T 3 S+ 0 0 3 -16,-2.7 -31,-3.0 1,-0.2 2,-1.2 0.208 78.8 128.5 106.5 -21.7 79.7 -12.0 29.1 104 124 A D B < +F 71 0B 3 -3,-2.0 -1,-0.2 -17,-0.3 -33,-0.2 -0.612 28.2 174.9 -81.9 102.1 80.9 -12.6 25.6 105 125 A L - 0 0 0 -35,-2.2 60,-2.9 -2,-1.2 61,-0.4 0.489 38.3-131.6 -82.8 -7.1 84.8 -12.4 25.9 106 126 A G - 0 0 0 -36,-0.3 2,-2.6 58,-0.2 -1,-0.3 -0.368 61.7 -14.4 76.2-161.5 85.3 -13.4 22.3 107 127 A P S S+ 0 0 0 0, 0.0 57,-0.2 0, 0.0 -1,-0.1 -0.306 89.1 144.5 -82.3 61.9 87.7 -16.1 21.1 108 128 A V >> - 0 0 6 -2,-2.6 4,-2.2 55,-0.1 3,-0.8 0.149 66.7 -49.0 -81.1-163.9 89.8 -16.5 24.4 109 129 A Y H 3> S+ 0 0 11 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.834 131.3 52.8 -47.5 -51.8 91.3 -19.6 25.8 110 130 A G H 3> S+ 0 0 1 -41,-0.5 4,-1.5 1,-0.2 -1,-0.3 0.927 114.4 43.9 -50.4 -45.9 88.4 -22.0 25.7 111 131 A F H <> S+ 0 0 2 -3,-0.8 4,-2.9 -5,-0.2 -2,-0.2 0.919 115.3 45.9 -67.2 -48.0 87.9 -21.3 22.0 112 132 A Q H X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 22,-0.4 0.895 112.6 51.2 -64.0 -41.2 91.5 -21.4 21.0 113 133 A W H < S+ 0 0 3 -4,-3.1 22,-1.7 -5,-0.3 21,-1.1 0.875 125.6 24.7 -62.8 -34.6 92.1 -24.6 22.9 114 134 A R H < S+ 0 0 18 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.658 137.3 22.8-102.8 -24.1 89.2 -26.4 21.4 115 135 A H H >< S+ 0 0 35 -4,-2.9 3,-2.3 -5,-0.2 18,-0.2 -0.109 71.2 176.5-140.9 31.1 88.6 -24.6 18.1 116 136 A F B 3< S+G 132 0C 3 16,-1.7 16,-2.4 -4,-1.0 -4,-0.1 -0.234 74.7 13.7 -50.0 127.5 91.8 -22.9 16.9 117 137 A G T 3 S+ 0 0 17 1,-0.4 -1,-0.3 14,-0.2 14,-0.2 0.146 93.1 129.0 93.8 -13.3 91.4 -21.3 13.5 118 138 A A S < S- 0 0 8 -3,-2.3 2,-0.7 12,-0.2 -1,-0.4 -0.238 70.5-100.1 -64.3 157.5 87.6 -21.6 13.4 119 139 A E - 0 0 116 -3,-0.1 2,-0.4 12,-0.0 -1,-0.1 -0.765 36.2-137.7 -85.9 116.2 85.6 -18.4 12.6 120 140 A Y + 0 0 21 -2,-0.7 3,-0.1 1,-0.2 7,-0.0 -0.655 34.7 159.8 -76.6 131.2 84.3 -16.9 15.8 121 141 A K - 0 0 160 1,-0.4 2,-0.3 -2,-0.4 -1,-0.2 0.674 62.8 -36.1-107.2 -81.3 80.8 -15.6 15.6 122 142 A D > - 0 0 69 -16,-0.1 3,-1.3 -22,-0.0 -1,-0.4 -0.883 57.7 -95.7-138.7 178.4 79.5 -15.3 19.2 123 143 A M T 3 S+ 0 0 27 -2,-0.3 -53,-0.3 1,-0.3 -52,-0.2 0.735 121.4 51.0 -66.9 -18.4 79.8 -17.1 22.6 124 144 A D T 3 S+ 0 0 115 -54,-0.1 -1,-0.3 -55,-0.1 -55,-0.0 0.468 85.1 114.9-100.6 -1.5 76.6 -19.0 21.9 125 145 A S S < S- 0 0 30 -3,-1.3 2,-0.7 1,-0.1 -5,-0.0 -0.193 72.0-112.3 -66.3 156.3 77.5 -20.3 18.4 126 146 A 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103.2 -5.0 13.8 423 158 B V H X S+ 0 0 3 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.950 111.9 47.6 -61.9 -42.7 106.0 -5.7 16.2 424 159 B I H X S+ 0 0 1 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.937 112.0 50.3 -61.2 -48.7 108.1 -2.8 14.7 425 160 B D H X S+ 0 0 74 -4,-2.9 4,-2.6 1,-0.2 5,-0.3 0.884 112.1 46.8 -56.8 -44.7 105.1 -0.5 14.8 426 161 B T H X S+ 0 0 23 -4,-2.3 4,-3.0 2,-0.2 7,-0.3 0.888 107.7 55.0 -69.9 -39.7 104.3 -1.2 18.4 427 162 B I H < S+ 0 0 4 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.919 114.3 43.2 -56.6 -38.8 107.9 -0.9 19.6 428 163 B K H < S+ 0 0 117 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.915 126.0 29.7 -74.7 -44.5 107.8 2.6 18.0 429 164 B T H < S+ 0 0 121 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.695 137.6 15.6 -95.1 -23.8 104.4 3.8 19.2 430 165 B N >< + 0 0 66 -4,-3.0 3,-2.5 -5,-0.3 -1,-0.2 -0.365 62.1 170.2-152.4 66.4 104.0 1.8 22.6 431 166 B P T 3 S+ 0 0 47 0, 0.0 31,-0.7 0, 0.0 -4,-0.1 0.628 77.9 61.4 -58.4 -22.5 107.4 0.4 23.8 432 167 B D T 3 S+ 0 0 50 29,-0.1 -408,-0.2 -6,-0.1 -5,-0.1 0.503 74.2 128.0 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