==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 17-JUL-03 1UIM . COMPND 2 MOLECULE: THREONINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR R.OMI,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) . 700 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24868.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 506 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 2.6 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 . 1 0.1 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 . 58 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 226 32.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 3.3 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 6 2 1 3 2 0 3 1 0 2 6 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 2 6 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 PARALLEL BRIDGES PER LADDER . 5 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 2 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 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 0 118 0, 0.0 525,-0.1 0, 0.0 524,-0.1 0.000 360.0 360.0 360.0 165.7 25.9 42.2 51.1 2 2 A R - 0 0 116 1,-0.1 23,-0.0 380,-0.1 380,-0.0 -0.168 360.0-127.6 -48.4 124.2 22.6 40.7 49.9 3 3 A P - 0 0 77 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 -0.585 28.1-108.3 -78.8 135.4 20.6 39.4 52.8 4 4 A P >> - 0 0 20 0, 0.0 4,-2.3 0, 0.0 3,-1.8 -0.171 32.3-101.0 -61.2 156.1 19.4 35.7 52.5 5 5 A L H 3> S+ 0 0 3 21,-0.4 4,-1.7 1,-0.3 5,-0.1 0.861 120.8 49.0 -43.2 -55.0 15.7 34.9 51.9 6 6 A I H 34 S+ 0 0 3 1,-0.2 -1,-0.3 2,-0.2 7,-0.2 0.665 114.7 47.3 -66.0 -15.0 14.9 33.9 55.5 7 7 A E H X4 S+ 0 0 83 -3,-1.8 3,-1.1 2,-0.2 4,-0.2 0.779 104.4 59.1 -92.5 -32.8 16.5 37.1 56.7 8 8 A R H 3< S+ 0 0 73 -4,-2.3 -2,-0.2 1,-0.3 3,-0.2 0.869 123.6 24.3 -62.2 -36.2 14.8 39.3 54.2 9 9 A Y T >< S+ 0 0 10 -4,-1.7 3,-2.1 -5,-0.2 4,-0.4 -0.083 81.2 133.1-120.3 33.8 11.4 38.1 55.6 10 10 A R G X > + 0 0 85 -3,-1.1 3,-1.2 1,-0.3 5,-0.6 0.839 70.0 59.4 -52.1 -38.4 12.6 37.2 59.1 11 11 A N G 3 5S+ 0 0 160 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.652 109.8 43.2 -67.7 -15.1 9.6 39.0 60.7 12 12 A L G < 5S+ 0 0 45 -3,-2.1 -1,-0.3 -6,-0.1 -2,-0.2 0.332 107.8 71.0-111.3 4.3 7.2 36.8 58.7 13 13 A L T < 5S- 0 0 14 -3,-1.2 2,-2.4 -4,-0.4 146,-0.0 -0.901 89.5-109.4-123.1 151.4 9.0 33.5 59.3 14 14 A P T 5S+ 0 0 51 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.355 78.5 114.8 -76.0 62.2 9.5 31.4 62.5 15 15 A V < + 0 0 22 -2,-2.4 2,-0.3 -5,-0.6 -2,-0.1 -0.769 36.7 173.5-125.6 171.3 13.2 32.2 62.8 16 16 A S > - 0 0 44 -2,-0.2 3,-2.0 1,-0.0 -5,-0.0 -0.904 53.2 -69.2-160.2-173.4 15.3 34.0 65.4 17 17 A E T 3 S+ 0 0 100 1,-0.3 -1,-0.0 -2,-0.3 -2,-0.0 0.793 129.0 55.3 -60.1 -29.0 18.9 34.9 66.4 18 18 A K T 3 S+ 0 0 153 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.433 84.0 105.7 -85.0 1.0 19.4 31.2 67.3 19 19 A T < - 0 0 7 -3,-2.0 2,-0.7 56,-0.0 52,-0.1 -0.730 70.0-138.2 -86.9 112.6 18.4 30.1 63.8 20 20 A P - 0 0 47 0, 0.0 2,-0.8 0, 0.0 54,-0.2 -0.584 20.7-132.7 -72.2 111.8 21.4 29.0 61.7 21 21 A V - 0 0 49 -2,-0.7 2,-0.9 1,-0.1 46,-0.1 -0.538 24.7-175.8 -72.1 104.2 20.9 30.6 58.3 22 22 A I + 0 0 23 -2,-0.8 2,-0.3 44,-0.5 48,-0.2 -0.823 25.4 155.2-101.4 94.3 21.5 27.9 55.7 23 23 A S - 0 0 11 -2,-0.9 -2,-0.0 75,-0.1 44,-0.0 -0.896 45.1-169.9-127.8 154.7 21.1 29.7 52.4 24 24 A L - 0 0 0 -2,-0.3 359,-0.1 38,-0.1 -1,-0.1 -0.028 69.2 -94.2-122.6 22.9 22.2 29.6 48.8 25 25 A L S S+ 0 0 31 1,-0.1 -2,-0.1 357,-0.1 358,-0.0 0.867 70.9 167.7 63.5 39.2 20.8 33.0 48.0 26 26 A E + 0 0 5 36,-0.1 -21,-0.4 29,-0.1 -1,-0.1 -0.269 35.6 37.8 -76.1 167.9 17.6 31.6 46.8 27 27 A G + 0 0 8 25,-0.1 140,-0.0 1,-0.1 -22,-0.0 -0.373 63.9 95.8 86.5-169.0 14.5 33.7 46.2 28 28 A S + 0 0 35 1,-0.1 -1,-0.1 -2,-0.1 3,-0.1 0.867 63.7 173.8 48.5 39.3 14.4 37.2 44.7 29 29 A T - 0 0 2 1,-0.1 324,-0.2 21,-0.0 -1,-0.1 -0.375 36.2 -86.3 -75.7 156.1 13.7 35.5 41.4 30 30 A P - 0 0 0 0, 0.0 21,-2.2 0, 0.0 2,-0.7 -0.292 25.2-150.2 -65.0 144.1 12.9 37.6 38.3 31 31 A L E -A 50 0A 2 322,-0.3 19,-0.2 19,-0.2 345,-0.1 -0.818 21.4-162.0-114.9 84.9 9.3 38.6 37.5 32 32 A I E -A 49 0A 0 17,-2.2 17,-3.7 -2,-0.7 2,-0.6 -0.578 13.0-136.0 -75.8 119.0 9.4 38.7 33.7 33 33 A P E -A 48 0A 53 0, 0.0 15,-0.3 0, 0.0 -1,-0.1 -0.640 26.0-132.2 -76.4 116.5 6.5 40.7 32.1 34 34 A L - 0 0 2 13,-2.2 13,-0.3 -2,-0.6 248,-0.1 -0.328 3.9-138.7 -70.7 151.1 5.2 38.6 29.2 35 35 A K - 0 0 64 11,-0.1 -1,-0.1 -2,-0.0 247,-0.1 0.873 62.3 -89.7 -74.3 -40.6 4.6 40.1 25.8 36 36 A G - 0 0 4 4,-0.1 11,-0.3 10,-0.0 2,-0.2 -0.274 3.3-118.1-137.2-136.9 1.3 38.2 25.3 37 37 A P >> - 0 0 2 0, 0.0 4,-1.8 0, 0.0 3,-1.5 0.550 43.3-129.1 -69.8 174.6 -0.3 35.9 24.4 38 38 A E H 3> S+ 0 0 118 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.898 109.6 61.8 -57.3 -42.6 -2.4 37.7 21.8 39 39 A E H 34 S+ 0 0 84 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.719 107.2 47.2 -57.9 -20.0 -5.5 36.3 23.5 40 40 A A H X4>S+ 0 0 1 -3,-1.5 5,-3.1 2,-0.2 3,-0.8 0.873 109.0 49.7 -88.2 -43.9 -4.5 38.2 26.5 41 41 A R H ><5S+ 0 0 130 -4,-1.8 3,-2.0 1,-0.2 -2,-0.2 0.868 99.7 69.4 -61.8 -36.3 -3.7 41.5 24.8 42 42 A K T 3<5S+ 0 0 157 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.849 110.8 31.7 -48.9 -40.1 -7.1 41.2 23.1 43 43 A K T < 5S- 0 0 91 -3,-0.8 266,-2.1 -4,-0.4 -1,-0.3 0.263 117.4-111.4-102.5 8.7 -8.7 41.8 26.5 44 44 A G T < 5 + 0 0 31 -3,-2.0 2,-0.3 1,-0.2 -3,-0.2 0.830 62.6 158.8 65.7 31.9 -5.9 44.1 27.7 45 45 A I < - 0 0 8 -5,-3.1 2,-0.5 264,-0.2 -1,-0.2 -0.690 31.2-145.1 -90.6 141.5 -4.7 41.5 30.3 46 46 A R E - b 0 311A 130 264,-2.9 266,-4.1 -2,-0.3 2,-0.4 -0.926 11.7-164.1-111.7 123.4 -1.2 41.7 31.6 47 47 A L E - b 0 312A 2 -2,-0.5 -13,-2.2 -13,-0.3 2,-0.4 -0.860 4.3-171.3-108.9 139.1 0.8 38.5 32.4 48 48 A Y E -Ab 33 313A 54 264,-2.8 266,-3.8 -2,-0.4 2,-0.6 -0.992 14.0-144.5-127.5 134.1 4.0 38.3 34.5 49 49 A A E -Ab 32 314A 0 -17,-3.7 -17,-2.2 -2,-0.4 2,-1.1 -0.879 2.3-152.3-105.7 114.7 6.1 35.2 34.9 50 50 A K E -Ab 31 315A 0 264,-3.4 266,-2.0 -2,-0.6 2,-1.9 -0.740 19.2-146.1 -82.9 102.1 7.7 34.5 38.3 51 51 A Y E > + b 0 316A 2 -21,-2.2 3,-1.5 -2,-1.1 266,-0.1 -0.494 32.5 164.4 -74.9 79.8 10.7 32.5 37.1 52 52 A E G > + 0 0 0 -2,-1.9 3,-1.2 264,-1.1 267,-0.2 0.578 64.3 80.9 -72.4 -8.2 11.2 30.1 40.0 53 53 A G G 3 S+ 0 0 3 263,-0.6 266,-0.3 265,-0.4 -1,-0.3 0.606 79.3 68.2 -73.1 -9.8 13.4 28.1 37.7 54 54 A L G < S+ 0 0 12 -3,-1.5 -1,-0.3 -24,-0.1 -2,-0.1 0.195 73.4 115.7 -95.1 16.5 16.2 30.4 38.4 55 55 A N S X S- 0 0 2 -3,-1.2 3,-1.0 -29,-0.1 -29,-0.1 -0.394 88.3 -90.3 -77.1 163.1 16.5 29.3 42.0 56 56 A P T 3 S+ 0 0 5 0, 0.0 580,-0.3 0, 0.0 -1,-0.1 0.847 126.9 29.4 -41.4 -50.8 19.8 27.6 43.1 57 57 A T T 3 S- 0 0 1 2,-0.3 3,-0.1 578,-0.1 -4,-0.1 0.524 120.2-100.5 -92.8 -6.5 18.6 24.0 42.3 58 58 A G S < S+ 0 0 0 -3,-1.0 261,-2.1 1,-0.3 2,-0.3 0.449 91.6 72.2 105.1 -0.2 16.2 25.0 39.5 59 59 A S B > S-F 318 0B 1 259,-0.2 3,-1.3 28,-0.1 -2,-0.3 -0.946 86.1-108.3-143.4 164.3 12.8 24.9 41.3 60 60 A F T >> S+ 0 0 16 257,-1.5 3,-2.1 -2,-0.3 4,-0.6 0.614 97.8 93.7 -67.7 -12.0 10.8 26.9 43.9 61 61 A K H >> S+ 0 0 34 1,-0.3 4,-2.4 256,-0.2 3,-0.7 0.805 70.8 71.2 -50.0 -32.8 11.4 24.0 46.3 62 62 A D H <> S+ 0 0 0 -3,-1.3 4,-2.4 1,-0.2 -1,-0.3 0.799 86.6 64.0 -56.5 -32.5 14.5 26.0 47.5 63 63 A R H <> S+ 0 0 1 -3,-2.1 4,-0.6 1,-0.2 -1,-0.2 0.920 112.8 33.5 -59.9 -43.5 12.2 28.6 49.2 64 64 A G H S+ 0 0 12 -4,-2.6 5,-2.4 -5,-0.3 4,-0.4 0.941 111.2 43.9 -54.0 -50.1 16.3 21.3 61.3 73 73 A V H ><5S+ 0 0 38 -4,-2.7 3,-1.4 1,-0.2 -1,-0.2 0.875 109.5 56.6 -63.4 -37.8 19.9 22.3 62.1 74 74 A E H 3<5S+ 0 0 59 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.882 105.3 53.1 -60.9 -35.7 18.6 24.7 64.7 75 75 A G T 3<5S- 0 0 72 -4,-2.4 -1,-0.3 -3,-0.1 -2,-0.2 0.556 126.1-104.0 -76.1 -8.2 16.9 21.7 66.3 76 76 A G T < 5 + 0 0 52 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.443 63.6 161.1 100.0 1.3 20.1 19.8 66.3 77 77 A A < - 0 0 17 -5,-2.4 -1,-0.2 -6,-0.2 73,-0.2 -0.229 30.8-161.4 -57.7 141.6 19.4 17.5 63.4 78 78 A Q S S+ 0 0 130 71,-2.2 24,-2.0 1,-0.2 2,-0.3 0.364 74.3 3.4-104.1 1.8 22.4 15.9 61.8 79 79 A A E -gh 102 150C 0 70,-0.6 72,-2.9 22,-0.2 2,-0.3 -0.974 61.7-132.6-174.4 164.8 20.5 15.1 58.6 80 80 A V E -gh 103 151C 1 22,-2.2 24,-3.0 -2,-0.3 2,-0.3 -0.953 22.9-164.1-128.9 148.5 17.2 15.5 56.7 81 81 A A E +gh 104 152C 0 70,-2.6 72,-2.2 -2,-0.3 2,-0.3 -0.965 12.6 167.9-138.4 154.5 15.2 12.8 54.9 82 82 A C E -g 105 0C 1 22,-2.1 24,-2.0 -2,-0.3 72,-0.1 -0.966 35.0-134.6-155.2 162.7 12.5 12.4 52.4 83 83 A A S S+ 0 0 18 -2,-0.3 2,-0.2 22,-0.2 55,-0.1 -0.119 73.7 104.0-112.9 32.6 10.9 9.6 50.2 84 84 A S - 0 0 39 1,-0.1 2,-0.2 23,-0.1 -2,-0.1 -0.495 50.2-159.3-108.1 177.6 10.8 11.8 47.1 85 85 A T >> + 0 0 42 -2,-0.2 4,-1.5 4,-0.0 3,-0.8 -0.443 57.3 34.2-131.8-154.7 12.8 12.1 43.9 86 86 A G H 3> S- 0 0 25 30,-1.7 4,-2.1 1,-0.2 5,-0.2 0.030 121.5 -3.0 42.1-133.8 13.2 14.9 41.3 87 87 A N H 3> S+ 0 0 22 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.824 131.2 54.3 -59.6 -40.3 13.2 18.5 42.6 88 88 A T H <> S+ 0 0 17 -3,-0.8 4,-2.9 2,-0.2 5,-0.2 0.944 111.8 44.6 -62.5 -47.9 12.5 17.8 46.3 89 89 A A H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.916 114.3 49.2 -62.5 -45.0 15.5 15.4 46.6 90 90 A A H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.920 114.3 45.4 -61.0 -44.9 17.8 17.7 44.7 91 91 A S H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 5,-0.3 0.933 113.3 48.9 -64.7 -47.7 16.8 20.7 46.8 92 92 A A H X S+ 0 0 2 -4,-2.9 4,-1.7 -5,-0.2 -1,-0.2 0.883 113.2 48.7 -59.7 -39.0 17.1 18.8 50.0 93 93 A A H X S+ 0 0 1 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.891 109.4 52.2 -68.8 -40.8 20.5 17.5 49.0 94 94 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.941 114.9 39.5 -61.9 -50.5 21.8 21.0 48.0 95 95 A Y H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.798 112.8 56.1 -71.8 -28.6 20.9 22.7 51.3 96 96 A A H X>S+ 0 0 1 -4,-1.7 5,-2.2 -5,-0.3 4,-1.7 0.946 108.9 48.3 -65.9 -45.6 22.0 19.6 53.3 97 97 A A H <5S+ 0 0 7 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.930 111.5 49.6 -57.4 -47.5 25.4 20.0 51.6 98 98 A R H <5S+ 0 0 28 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.896 113.2 46.7 -58.6 -42.0 25.4 23.7 52.4 99 99 A A H <5S- 0 0 25 -4,-2.5 -1,-0.2 -77,-0.1 -2,-0.2 0.705 111.2-122.5 -74.5 -21.1 24.5 22.9 56.0 100 100 A G T <5S+ 0 0 60 -4,-1.7 2,-0.2 -3,-0.3 -3,-0.2 0.733 73.6 112.6 84.6 22.4 27.2 20.2 56.2 101 101 A I S - i 0 130C 1 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.678 50.2-105.1 -80.3 125.4 11.6 1.7 46.5 109 109 A A T 3 S+ 0 0 27 21,-2.7 23,-0.1 -2,-0.5 21,-0.0 -0.186 99.5 12.2 -52.5 132.4 14.1 -0.3 44.6 110 110 A G T 3 S+ 0 0 77 2,-0.2 -1,-0.2 1,-0.0 21,-0.0 0.353 104.6 91.0 83.9 -5.9 13.5 -0.5 40.9 111 111 A Y S < S+ 0 0 142 -3,-1.9 2,-0.5 1,-0.1 -2,-0.1 0.660 73.9 68.2 -95.2 -17.8 10.9 2.2 40.7 112 112 A V S S- 0 0 22 -4,-0.4 -2,-0.2 3,-0.0 2,-0.1 -0.899 71.0-136.1-115.5 130.5 13.2 5.2 40.1 113 113 A A > - 0 0 51 -2,-0.5 3,-0.9 1,-0.1 4,-0.4 -0.446 26.4-119.3 -73.9 147.9 15.2 6.1 37.0 114 114 A L G >> S+ 0 0 50 1,-0.3 3,-1.9 2,-0.2 4,-1.1 0.890 112.1 60.7 -54.7 -42.9 18.8 7.4 37.6 115 115 A G G 34 S+ 0 0 47 1,-0.3 4,-0.5 2,-0.2 3,-0.3 0.819 93.4 64.7 -55.3 -34.6 17.9 10.7 36.0 116 116 A K G <4 S+ 0 0 96 -3,-0.9 -30,-1.7 1,-0.2 -1,-0.3 0.610 119.3 22.0 -66.3 -13.7 15.2 11.4 38.6 117 117 A V T <> S+ 0 0 2 -3,-1.9 4,-2.6 -4,-0.4 -1,-0.2 0.331 89.2 105.9-134.3 2.9 17.8 11.6 41.4 118 118 A A H X S+ 0 0 7 -4,-1.1 4,-2.3 -3,-0.3 5,-0.2 0.882 82.4 52.6 -52.5 -43.0 21.1 12.4 39.5 119 119 A Q H > S+ 0 0 19 -4,-0.5 4,-1.2 1,-0.2 -1,-0.2 0.932 110.8 45.7 -60.8 -48.1 21.0 16.0 40.7 120 120 A S H 4>S+ 0 0 0 1,-0.2 5,-2.3 2,-0.2 3,-0.3 0.895 111.2 53.8 -62.7 -40.9 20.6 15.0 44.4 121 121 A L H ><5S+ 0 0 25 -4,-2.6 3,-2.3 1,-0.2 -1,-0.2 0.905 103.4 55.3 -60.8 -43.4 23.3 12.3 44.1 122 122 A V H 3<5S+ 0 0 2 -4,-2.3 -1,-0.2 1,-0.3 509,-0.2 0.844 104.4 55.3 -58.8 -32.9 25.8 14.9 42.7 123 123 A H T 3<5S- 0 0 4 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.432 130.2 -99.7 -79.6 1.5 25.1 16.9 45.9 124 124 A G T < 5 + 0 0 14 -3,-2.3 -21,-0.4 1,-0.2 -3,-0.2 0.715 57.3 178.8 88.4 22.7 26.1 13.8 47.8 125 125 A A < - 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0 0 17 -3,-2.5 4,-1.4 1,-0.2 3,-1.1 -0.488 56.9-144.2 -62.4 112.1 6.8 19.9 56.5 158 158 A P H 3> S+ 0 0 76 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.774 96.6 57.0 -50.2 -30.3 5.3 23.2 57.9 159 159 A H H 3> S+ 0 0 47 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.855 100.7 55.0 -72.6 -35.1 8.6 25.0 57.3 160 160 A R H <> S+ 0 0 8 -3,-1.1 4,-1.2 -6,-0.2 -1,-0.2 0.885 111.8 46.1 -64.1 -36.3 8.7 24.2 53.6 161 161 A L H X S+ 0 0 29 -4,-1.4 4,-0.6 2,-0.2 -2,-0.2 0.913 111.7 50.0 -71.5 -44.2 5.2 25.7 53.3 162 162 A E H >< S+ 0 0 52 -4,-2.1 3,-1.0 1,-0.2 4,-0.5 0.903 110.4 50.9 -61.4 -42.1 6.2 28.8 55.4 163 163 A G H >< S+ 0 0 1 -4,-2.6 3,-0.9 1,-0.2 -1,-0.2 0.832 105.0 56.6 -65.4 -32.2 9.3 29.4 53.3 164 164 A Q H >< S+ 0 0 7 -4,-1.2 3,-1.0 1,-0.2 4,-0.4 0.619 89.3 75.9 -75.4 -12.1 7.2 29.1 50.1 165 165 A K T XX S+ 0 0 37 -3,-1.0 3,-1.4 -4,-0.6 4,-1.2 0.827 79.2 74.1 -66.4 -31.1 5.0 32.0 51.3 166 166 A T H <> S+ 0 0 0 -3,-0.9 4,-2.5 -4,-0.5 -1,-0.2 0.731 80.0 70.7 -55.6 -26.1 7.8 34.4 50.4 167 167 A L H <> S+ 0 0 0 -3,-1.0 4,-1.7 1,-0.2 -1,-0.3 0.913 101.0 45.9 -59.5 -40.5 7.1 34.0 46.7 168 168 A A H <> S+ 0 0 0 -3,-1.4 4,-2.3 -4,-0.4 5,-0.2 0.913 108.7 56.0 -66.7 -43.0 3.9 36.0 47.3 169 169 A F H X S+ 0 0 0 -4,-1.2 4,-2.5 1,-0.2 -2,-0.2 0.902 108.5 48.3 -54.6 -44.3 5.7 38.6 49.4 170 170 A E H X S+ 0 0 2 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.870 107.5 54.3 -66.0 -39.0 8.1 39.2 46.5 171 171 A V H X S+ 0 0 0 -4,-1.7 4,-2.3 -5,-0.2 6,-0.3 0.916 113.3 42.6 -62.2 -43.2 5.3 39.5 43.9 172 172 A V H X S+ 0 0 3 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.923 109.0 57.2 -69.8 -44.9 3.6 42.2 46.0 173 173 A D H < S+ 0 0 72 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.866 116.0 37.6 -54.0 -38.1 6.9 44.0 46.8 174 174 A E H < S+ 0 0 62 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.865 122.2 39.6 -84.1 -39.6 7.6 44.4 43.1 175 175 A L H < S- 0 0 53 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.677 99.6-129.7 -83.8 -17.9 4.1 45.1 41.8 176 176 A G S < S+ 0 0 57 -4,-2.8 2,-0.3 -5,-0.2 33,-0.2 0.109 85.4 32.6 90.7 -22.7 3.1 47.3 44.7 177 177 A D S S- 0 0 32 -6,-0.3 -2,-0.1 31,-0.1 31,-0.1 -0.961 98.9 -83.6-155.8 163.0 -0.1 45.3 45.1 178 178 A A - 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