==== 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 TRANSFERASE (CARBAMOYL-P,ASPARTATE) 26-APR-90 4AT1 . COMPND 2 MOLECULE: ASPARTATE CARBAMOYLTRANSFERASE (T STATE), CATALYT . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.C.STEVENS,J.E.GOUAUX,W.N.LIPSCOMB . 912 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40728.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 651 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 97 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 85 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 130 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 2 3 1 2 5 1 3 0 1 1 0 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 0 2 4 7 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 PARALLEL BRIDGES PER LADDER . 3 0 3 3 5 3 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 2 0 4 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 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 77 0, 0.0 306,-0.2 0, 0.0 305,-0.1 0.000 360.0 360.0 360.0 152.3 37.5 46.9 -8.9 2 2 A N > - 0 0 22 304,-2.5 3,-1.3 303,-0.4 305,-0.0 -0.202 360.0-106.6 -64.0 158.8 36.4 43.8 -6.9 3 3 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 16,-0.1 0.713 119.4 40.6 -69.6 -16.1 34.0 44.6 -4.1 4 4 A L T > S+ 0 0 0 298,-0.1 3,-2.4 3,-0.1 -2,-0.1 0.406 79.4 136.3-108.0 2.0 36.6 44.0 -1.4 5 5 A Y T < S- 0 0 64 -3,-1.3 298,-0.2 1,-0.3 299,-0.2 -0.232 86.1 -5.1 -49.8 129.7 39.6 45.7 -3.2 6 6 A Q T 3 S+ 0 0 72 297,-2.7 -1,-0.3 296,-0.2 297,-0.1 0.586 101.2 139.7 51.0 19.2 41.4 47.8 -0.6 7 7 A K < - 0 0 85 -3,-2.4 2,-0.4 295,-0.1 -1,-0.2 -0.409 55.6-119.3 -82.6 161.8 38.8 47.2 2.1 8 8 A H - 0 0 60 115,-0.1 2,-1.0 -2,-0.1 117,-0.2 -0.870 17.9-147.3 -97.5 133.4 39.8 46.5 5.7 9 9 A I B +a 125 0A 0 115,-1.4 117,-2.5 -2,-0.4 127,-0.1 -0.755 44.6 137.6-105.0 91.7 38.6 43.1 7.0 10 10 A I + 0 0 4 -2,-1.0 2,-0.3 1,-0.3 -1,-0.2 0.898 59.1 11.6-102.5 -38.6 37.9 43.7 10.6 11 11 A S > - 0 0 0 1,-0.1 3,-1.3 123,-0.1 -1,-0.3 -0.996 59.2-128.4-145.9 145.1 34.7 42.0 11.8 12 12 A I G > S+ 0 0 0 -2,-0.3 3,-2.4 1,-0.3 -1,-0.1 0.902 107.4 60.4 -64.9 -38.1 32.3 39.4 10.4 13 13 A N G 3 S+ 0 0 80 1,-0.3 -1,-0.3 -3,-0.1 158,-0.0 0.717 95.8 65.5 -64.6 -19.6 29.2 41.4 10.9 14 14 A D G < S+ 0 0 80 -3,-1.3 2,-0.4 2,-0.1 -1,-0.3 0.292 90.7 77.7 -78.0 2.6 30.8 44.1 8.5 15 15 A L S < S- 0 0 5 -3,-2.4 2,-0.1 -4,-0.1 -6,-0.0 -0.957 74.4-140.8-119.7 136.4 30.6 41.6 5.6 16 16 A S > - 0 0 56 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.343 32.1 -98.6 -82.6 176.2 27.4 40.9 3.7 17 17 A R H > S+ 0 0 78 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.912 126.5 52.8 -58.3 -42.4 26.2 37.6 2.4 18 18 A D H > S+ 0 0 130 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.875 108.5 50.9 -69.3 -35.6 27.5 38.5 -1.0 19 19 A D H > S+ 0 0 15 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.946 107.9 51.1 -65.9 -43.6 31.0 39.4 0.5 20 20 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.879 113.7 47.7 -60.1 -35.1 31.2 36.0 2.3 21 21 A N H X S+ 0 0 59 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.846 107.3 52.0 -76.7 -37.3 30.4 34.4 -0.9 22 22 A L H X S+ 0 0 47 -4,-1.9 4,-2.4 2,-0.2 3,-0.5 0.948 114.2 45.7 -61.8 -48.5 32.8 36.3 -3.0 23 23 A V H X S+ 0 0 2 -4,-2.8 4,-2.3 1,-0.3 3,-0.3 0.991 114.1 47.9 -57.9 -62.5 35.5 35.3 -0.5 24 24 A L H < S+ 0 0 3 -4,-2.7 4,-0.4 1,-0.2 -1,-0.3 0.661 111.4 50.5 -55.5 -20.8 34.4 31.7 -0.4 25 25 A A H >X S+ 0 0 49 -4,-1.5 4,-1.6 -3,-0.5 3,-0.8 0.908 110.1 48.8 -85.5 -39.0 34.2 31.4 -4.2 26 26 A T H >X S+ 0 0 7 -4,-2.4 4,-2.5 -3,-0.3 3,-0.6 0.959 106.6 58.0 -57.7 -51.4 37.8 32.8 -4.8 27 27 A A H 3X S+ 0 0 1 -4,-2.3 4,-0.6 1,-0.3 -1,-0.3 0.716 104.9 49.9 -51.6 -29.2 39.1 30.5 -2.2 28 28 A A H <> S+ 0 0 45 -3,-0.8 4,-1.6 -4,-0.4 -1,-0.3 0.848 111.0 49.9 -83.1 -30.1 37.8 27.5 -4.1 29 29 A K H + 0 0 56 -2,-0.2 3,-1.3 1,-0.1 4,-0.2 -0.813 17.6 176.4-116.5 97.8 48.5 31.6 -8.9 36 36 A P T 3 S+ 0 0 81 0, 0.0 30,-0.1 0, 0.0 -1,-0.1 0.116 76.9 52.0 -86.4 18.2 51.7 31.6 -6.7 37 37 A E T > S+ 0 0 134 3,-0.1 3,-1.4 29,-0.1 29,-0.1 0.217 76.2 108.4-134.5 5.9 53.2 34.7 -8.2 38 38 A L T < S+ 0 0 48 -3,-1.3 29,-0.2 1,-0.3 28,-0.1 0.714 86.1 35.1 -63.8 -29.7 50.0 36.9 -7.8 39 39 A L T > S+ 0 0 1 27,-3.3 3,-2.6 -4,-0.2 30,-0.3 0.061 82.1 156.7-113.6 26.0 51.4 39.2 -5.0 40 40 A K T < S+ 0 0 114 -3,-1.4 28,-0.2 1,-0.3 3,-0.1 -0.319 70.7 15.8 -51.9 122.5 54.9 39.1 -6.4 41 41 A H T 3 S+ 0 0 155 26,-0.6 -1,-0.3 1,-0.3 2,-0.2 0.439 95.1 117.4 87.5 5.9 56.6 42.3 -5.0 42 42 A K < - 0 0 77 -3,-2.6 27,-2.1 25,-0.3 2,-0.4 -0.663 51.6-150.5 -92.8 160.3 54.1 43.1 -2.2 43 43 A V E -b 69 0A 45 -2,-0.2 57,-2.7 25,-0.2 58,-0.7 -0.986 11.2-167.9-135.1 113.7 55.4 43.1 1.5 44 44 A I E -bc 70 101A 0 25,-2.8 27,-2.2 -2,-0.4 2,-0.5 -0.800 15.2-135.9-101.4 145.5 52.8 42.2 4.1 45 45 A A E -bc 71 102A 2 56,-1.7 58,-2.0 -2,-0.3 2,-1.0 -0.915 6.5-155.0-105.3 129.0 53.6 42.7 7.8 46 46 A S E +bc 72 103A 0 25,-2.9 27,-2.3 -2,-0.5 2,-1.0 -0.785 19.4 179.6-103.9 93.0 52.7 39.9 10.2 47 47 A C E +bc 73 104A 1 56,-2.3 58,-1.7 -2,-1.0 2,-1.0 -0.734 8.1 175.4 -99.8 93.0 52.2 41.7 13.5 48 48 A F E + c 0 105A 0 25,-2.6 58,-0.2 -2,-1.0 28,-0.1 -0.798 9.7 169.5 -95.8 103.0 51.3 39.4 16.3 49 49 A F S S+ 0 0 30 56,-2.6 27,-1.0 -2,-1.0 2,-0.4 0.690 85.2 41.3 -81.0 -19.4 51.2 41.5 19.4 50 50 A E S S- 0 0 58 55,-1.1 2,-0.4 -3,-0.2 55,-0.2 -0.918 102.5-126.3-110.3 146.7 49.6 38.5 21.0 51 51 A A + 0 0 42 -2,-0.4 2,-0.3 23,-0.1 23,-0.1 -0.800 36.8 162.4-105.3 146.6 51.3 35.3 19.8 52 52 A S > - 0 0 26 -2,-0.4 4,-1.7 1,-0.1 5,-0.2 -0.872 19.5-162.2-153.6 113.3 49.5 32.3 18.1 53 53 A T H > S+ 0 0 98 -2,-0.3 4,-3.4 1,-0.2 5,-0.3 0.973 86.5 49.8 -75.7 -42.5 51.7 29.9 16.2 54 54 A R H > S+ 0 0 129 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.856 116.8 41.7 -64.3 -34.8 49.0 28.2 14.1 55 55 A T H > S+ 0 0 6 2,-0.2 4,-2.3 3,-0.2 -1,-0.2 0.856 116.1 49.3 -78.8 -32.8 47.4 31.4 12.9 56 56 A R H X S+ 0 0 59 -4,-1.7 4,-2.6 2,-0.2 5,-0.3 0.995 115.0 44.0 -66.9 -59.2 50.7 33.1 12.4 57 57 A L H X S+ 0 0 95 -4,-3.4 4,-2.0 1,-0.2 -2,-0.2 0.852 113.0 52.4 -55.5 -37.7 52.0 30.1 10.4 58 58 A S H X S+ 0 0 14 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.970 113.1 42.7 -63.2 -48.2 48.7 29.8 8.4 59 59 A F H X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.893 114.5 50.3 -67.7 -41.1 48.7 33.5 7.3 60 60 A Q H X S+ 0 0 36 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.860 109.1 51.2 -67.6 -35.1 52.4 33.5 6.5 61 61 A T H X S+ 0 0 47 -4,-2.0 4,-3.0 -5,-0.3 5,-0.2 0.985 110.6 50.2 -62.7 -53.3 52.0 30.3 4.4 62 62 A S H X S+ 0 0 0 -4,-2.5 4,-0.6 2,-0.2 -2,-0.2 0.896 109.6 50.1 -50.6 -48.7 49.1 32.0 2.6 63 63 A M H ><>S+ 0 0 0 -4,-2.7 5,-2.1 1,-0.2 3,-1.2 0.941 114.6 45.6 -54.5 -44.9 51.3 35.2 2.0 64 64 A H H ><5S+ 0 0 102 -4,-2.4 3,-2.8 1,-0.2 -2,-0.2 0.942 102.5 62.3 -67.3 -42.7 54.0 32.9 0.6 65 65 A R H 3<5S+ 0 0 160 -4,-3.0 -1,-0.2 1,-0.3 -27,-0.2 0.565 107.2 47.1 -63.8 -7.0 51.8 30.8 -1.6 66 66 A L T <<5S- 0 0 0 -3,-1.2 -27,-3.3 -4,-0.6 -1,-0.3 0.156 123.1-104.3-115.1 16.3 51.0 34.0 -3.6 67 67 A G T < 5S+ 0 0 25 -3,-2.8 -26,-0.6 1,-0.2 -25,-0.3 0.856 72.0 141.7 68.4 37.2 54.6 35.0 -3.9 68 68 A A < - 0 0 5 -5,-2.1 2,-0.4 -28,-0.2 -1,-0.2 -0.703 46.7-124.3-106.3 161.7 54.6 37.8 -1.2 69 69 A S E -b 43 0A 64 -27,-2.1 -25,-2.8 -30,-0.3 2,-0.3 -0.837 20.8-149.9-104.1 147.6 57.2 38.8 1.3 70 70 A V E +b 44 0A 32 -2,-0.4 2,-0.3 -27,-0.2 -25,-0.2 -0.822 17.4 178.7-111.9 137.3 56.5 39.0 4.9 71 71 A V E +b 45 0A 75 -27,-2.2 -25,-2.9 -2,-0.3 2,-0.3 -0.928 37.8 114.2-115.9 158.6 58.1 41.3 7.6 72 72 A G E -b 46 0A 48 -2,-0.3 -25,-0.3 -27,-0.3 2,-0.2 -0.986 39.0-146.2 169.0-176.1 56.6 40.8 11.2 73 73 A F E -b 47 0A 64 -27,-2.3 -25,-2.6 -2,-0.3 2,-0.2 -0.900 1.9-154.7-160.2-174.3 56.9 39.8 14.8 74 74 A S + 0 0 48 -2,-0.2 -25,-0.2 -27,-0.2 -23,-0.1 -0.917 20.0 153.2-159.9 167.0 55.1 38.2 17.9 75 75 A D - 0 0 49 -2,-0.2 3,-0.1 -27,-0.1 -25,-0.1 0.059 29.8-164.2-159.3 -68.5 55.7 38.5 21.8 76 76 A S S S+ 0 0 87 -27,-1.0 2,-0.2 1,-0.4 -26,-0.1 0.559 91.0 57.3 62.3 19.7 53.1 38.0 24.6 77 77 A A S S- 0 0 65 -28,-0.1 -1,-0.4 -3,-0.0 2,-0.1 -0.808 116.2 -48.2-156.4 179.4 56.0 39.8 26.4 78 78 A N - 0 0 76 -2,-0.2 5,-0.1 1,-0.2 3,-0.1 -0.461 46.7-172.8 -57.8 134.0 57.9 43.2 26.0 79 79 A T - 0 0 54 3,-1.1 2,-0.3 1,-0.3 4,-0.2 0.860 39.2-115.1 -93.1 -46.8 58.9 43.5 22.3 80 80 A S B > S+f 83 0B 59 2,-1.8 4,-2.4 0, 0.0 -1,-0.3 -0.890 93.3 20.3 152.3-104.1 61.1 46.6 22.7 81 81 A L T 4>S+ 0 0 126 -2,-0.3 2,-1.0 2,-0.2 5,-0.8 0.860 118.7 68.0 -61.0 -37.1 60.0 50.0 20.9 82 82 A G T 45S+ 0 0 28 1,-0.2 -2,-1.8 3,-0.1 -3,-1.1 -0.851 111.9 27.4 -83.2 100.9 56.6 48.5 20.8 83 83 A K B 45S+f 80 0B 125 -2,-1.0 2,-1.6 3,-0.2 -2,-0.2 -0.621 94.0 102.1 135.0 -53.2 56.1 48.7 24.6 84 84 A K T <5S- 0 0 117 -4,-2.4 2,-0.8 1,-0.3 3,-0.1 -0.354 120.1 -57.6 -63.8 84.4 58.5 51.7 25.1 85 85 A G T 5S+ 0 0 73 -2,-1.6 -1,-0.3 1,-0.2 2,-0.2 0.116 97.3 148.3 66.2 -19.5 55.7 54.2 25.5 86 86 A E < - 0 0 81 -5,-0.8 2,-0.3 -2,-0.8 -3,-0.2 -0.222 39.5-148.2 -69.5 126.3 54.3 53.4 22.1 87 87 A T >> - 0 0 38 -2,-0.2 4,-2.0 1,-0.1 3,-0.6 -0.584 26.4-120.2 -74.6 139.5 50.7 53.7 21.4 88 88 A L H 3> S+ 0 0 9 -2,-0.3 4,-2.8 1,-0.3 5,-0.2 0.865 114.8 65.8 -52.2 -35.5 49.4 51.2 18.9 89 89 A A H 3> S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -1,-0.3 0.951 104.4 41.2 -50.7 -52.4 48.4 54.3 17.0 90 90 A D H <> S+ 0 0 81 -3,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.926 111.1 55.9 -68.7 -40.6 52.1 55.3 16.5 91 91 A T H X S+ 0 0 16 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.934 113.5 42.7 -52.2 -45.4 53.2 51.8 15.7 92 92 A I H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.920 108.1 57.6 -75.4 -37.0 50.7 51.7 12.9 93 93 A S H < S+ 0 0 48 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.842 113.9 42.1 -58.4 -33.4 51.4 55.2 11.7 94 94 A V H >< S+ 0 0 61 -4,-2.3 3,-1.3 -5,-0.2 -2,-0.2 0.922 113.4 47.3 -84.4 -44.0 55.0 54.0 11.3 95 95 A I H >X S+ 0 0 21 -4,-2.7 3,-2.6 1,-0.3 4,-2.4 0.879 102.5 63.5 -73.5 -25.7 54.5 50.5 9.7 96 96 A S T 3< S+ 0 0 25 -4,-2.3 -1,-0.3 1,-0.3 25,-0.2 0.654 96.0 61.9 -67.7 -12.7 51.9 51.7 7.1 97 97 A T T <4 S+ 0 0 105 -3,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.487 113.7 33.4 -82.4 -10.8 54.7 53.8 5.8 98 98 A Y T <4 S+ 0 0 159 -3,-2.6 -2,-0.2 -4,-0.2 2,-0.2 0.730 111.7 53.6-109.6 -49.4 56.7 50.5 5.0 99 99 A V < - 0 0 5 -4,-2.4 -55,-0.2 1,-0.1 3,-0.1 -0.489 60.3-136.8-106.2 169.4 54.1 47.8 4.0 100 100 A D S S+ 0 0 58 -57,-2.7 2,-0.3 1,-0.2 -56,-0.2 0.671 89.2 4.3 -91.7 -27.1 51.3 47.0 1.7 101 101 A A E -c 44 0A 0 -58,-0.7 -56,-1.7 21,-0.2 2,-0.4 -0.947 64.3-142.3-150.3 159.7 48.9 45.3 4.1 102 102 A I E -cd 45 124A 0 21,-2.1 23,-2.4 -2,-0.3 2,-0.4 -0.998 9.6-171.0-125.9 128.2 48.9 44.7 7.9 103 103 A V E +cd 46 125A 0 -58,-2.0 -56,-2.3 -2,-0.4 2,-0.4 -0.986 23.6 179.8-109.2 131.7 47.6 41.4 9.4 104 104 A M E -cd 47 126A 1 21,-2.3 23,-1.9 -2,-0.4 24,-0.5 -0.981 27.2-167.7-145.9 133.8 47.5 41.8 13.2 105 105 A R E +cd 48 128A 30 -58,-1.7 -56,-2.6 -2,-0.4 -55,-1.1 -0.951 23.6 173.3-114.1 134.1 46.5 39.9 16.3 106 106 A H E - d 0 129A 16 22,-2.4 24,-2.3 -2,-0.5 5,-0.1 -0.997 38.2-128.0-144.3 148.4 46.3 41.8 19.6 107 107 A P S S+ 0 0 55 0, 0.0 2,-0.4 0, 0.0 24,-0.2 0.572 86.2 70.4 -66.4 -12.3 45.1 41.3 23.3 108 108 A Q S > S- 0 0 54 22,-0.2 3,-1.5 23,-0.0 310,-0.2 -0.903 88.3-109.9-117.3 137.8 42.7 44.2 23.6 109 109 A E B 3 S+g 418 0C 10 308,-0.9 310,-2.5 -2,-0.4 311,-0.3 -0.382 101.7 25.5 -68.4 132.7 39.4 44.4 21.9 110 110 A G T 3> S+ 0 0 0 19,-0.3 4,-2.6 334,-0.2 3,-0.4 0.364 78.9 128.0 100.5 -1.5 39.2 47.0 19.2 111 111 A A H <> S+ 0 0 0 -3,-1.5 4,-1.7 1,-0.2 -2,-0.1 0.877 75.4 43.6 -52.7 -46.0 42.9 47.0 18.4 112 112 A A H > S+ 0 0 0 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.721 110.7 54.8 -79.1 -18.6 42.5 46.4 14.7 113 113 A R H >4 S+ 0 0 36 -3,-0.4 3,-0.8 2,-0.2 4,-0.5 0.964 108.3 48.0 -79.6 -51.4 39.7 48.9 14.3 114 114 A L H >X S+ 0 0 0 -4,-2.6 3,-1.7 1,-0.2 4,-0.6 0.910 108.4 58.3 -50.8 -40.9 41.8 51.7 15.9 115 115 A A H >X S+ 0 0 0 -4,-1.7 4,-1.9 -5,-0.3 3,-1.6 0.888 93.2 66.0 -53.8 -39.0 44.6 50.6 13.5 116 116 A T H << S+ 0 0 33 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.706 99.2 52.8 -55.5 -25.0 42.3 51.3 10.6 117 117 A E H <4 S+ 0 0 85 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.2 0.545 115.3 38.2 -90.3 -18.9 42.3 55.0 11.4 118 118 A F H << S+ 0 0 59 -3,-1.6 -2,-0.2 -4,-0.6 -1,-0.2 0.553 95.5 81.0-110.4 -7.9 46.1 55.3 11.5 119 119 A S S >< S- 0 0 1 -4,-1.9 3,-2.0 1,-0.2 2,-0.5 0.449 79.0-148.5 -80.0 5.6 47.1 52.9 8.5 120 120 A G T 3 S- 0 0 62 1,-0.3 -1,-0.2 -3,-0.1 -23,-0.1 -0.483 72.7 -25.8 65.0-115.1 46.4 55.5 5.7 121 121 A N T 3 S+ 0 0 132 -2,-0.5 -1,-0.3 -25,-0.2 -2,-0.1 0.584 108.5 116.7-106.1 -3.1 45.2 53.5 2.8 122 122 A V < - 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0 0 97 -6,-0.4 -2,-0.2 1,-0.0 -1,-0.1 -0.983 61.0-134.4-167.1 166.9 25.7 25.0 1.0 152 152 A L S S+ 0 0 5 -2,-0.3 2,-0.3 -3,-0.1 3,-0.2 0.136 85.0 83.6-115.3 16.3 25.4 27.5 3.9 153 153 A D S S+ 0 0 36 1,-0.2 28,-0.2 26,-0.1 23,-0.0 -0.914 88.9 12.9-122.5 144.2 21.6 27.4 3.9 154 154 A N S S+ 0 0 98 26,-2.2 2,-0.3 -2,-0.3 28,-0.2 0.874 84.2 146.8 57.2 46.9 19.2 24.9 5.6 155 155 A L - 0 0 0 -3,-0.2 28,-2.6 25,-0.2 2,-0.8 -0.784 48.8-139.7-110.3 147.5 21.8 23.3 7.8 156 156 A H E -h 183 0D 61 -2,-0.3 67,-2.6 26,-0.2 68,-1.2 -0.920 31.2-177.8-108.0 102.9 21.3 21.9 11.2 157 157 A V E -hi 184 224D 0 26,-2.3 28,-1.8 -2,-0.8 2,-0.4 -0.891 13.1-157.7-103.5 127.0 24.5 23.0 12.9 158 158 A A E -hi 185 225D 0 66,-2.9 68,-3.3 -2,-0.4 2,-0.4 -0.894 5.2-160.0-106.0 135.6 25.2 22.0 16.6 159 159 A M E -hi 186 226D 0 26,-2.6 28,-2.7 -2,-0.4 2,-0.3 -0.956 16.3-168.4-113.9 135.3 27.7 24.2 18.6 160 160 A V E +hi 187 227D 1 66,-3.1 68,-0.6 -2,-0.4 2,-0.4 -0.830 35.1 8.5-129.2 157.7 29.2 22.6 21.7 161 161 A G S S+ 0 0 1 26,-1.8 2,-1.7 -2,-0.3 3,-0.2 -0.693 111.4 20.1 95.4-128.0 31.3 23.5 24.9 162 162 A D > + 0 0 8 -2,-0.4 4,-2.2 1,-0.2 3,-0.2 -0.500 63.5 159.2 -85.3 73.0 32.1 27.1 26.0 163 163 A L T 4 + 0 0 0 -2,-1.7 30,-0.2 29,-0.6 -1,-0.2 0.805 67.2 61.7 -70.0 -25.4 29.4 28.9 24.1 164 164 A K T 4 S+ 0 0 75 28,-2.1 -1,-0.2 -3,-0.2 29,-0.1 0.916 119.0 17.0 -65.3 -44.6 29.7 31.9 26.5 165 165 A Y T 4 S+ 0 0 100 -3,-0.2 2,-0.5 27,-0.2 -2,-0.2 0.693 87.8 110.3-109.6 -18.9 33.3 32.8 25.9 166 166 A G X - 0 0 14 -4,-2.2 4,-1.3 1,-0.2 3,-0.5 -0.437 52.2-154.6 -68.3 111.9 34.5 31.3 22.6 167 167 A R H > S+ 0 0 43 -2,-0.5 4,-2.0 1,-0.2 -33,-0.2 0.857 91.6 58.1 -37.4 -51.7 35.0 34.1 20.0 168 168 A T H > S+ 0 0 18 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.866 100.3 51.3 -57.0 -46.7 34.5 31.6 17.2 169 169 A V H > S+ 0 0 0 -3,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.919 111.0 49.9 -66.7 -33.0 31.0 30.3 18.2 170 170 A H H X S+ 0 0 21 -4,-1.3 4,-2.0 2,-0.2 -1,-0.2 0.901 114.1 43.7 -71.1 -43.2 29.6 33.8 18.4 171 171 A S H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 5,-0.2 0.932 111.6 54.1 -71.0 -39.9 31.0 34.8 14.9 172 172 A L H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.892 108.7 49.1 -62.1 -40.6 29.9 31.5 13.3 173 173 A T H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.980 111.8 48.1 -61.8 -54.2 26.4 32.0 14.5 174 174 A Q H < S+ 0 0 38 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.789 115.1 46.7 -55.9 -32.4 26.3 35.7 13.2 175 175 A A H >< S+ 0 0 0 -4,-2.2 3,-1.7 2,-0.1 4,-0.2 0.925 113.8 43.9 -76.8 -48.3 27.7 34.6 9.9 176 176 A L H >< S+ 0 0 0 -4,-2.9 3,-1.8 1,-0.3 6,-0.2 0.811 103.2 68.3 -68.3 -23.4 25.4 31.6 9.3 177 177 A A T 3< S+ 0 0 7 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.1 0.424 89.0 65.6 -70.3 -3.4 22.5 33.7 10.5 178 178 A K T < S+ 0 0 52 -3,-1.7 -1,-0.3 -5,-0.2 2,-0.2 0.516 98.4 64.8 -91.2 -12.9 23.0 35.7 7.2 179 179 A F S < S- 0 0 9 -3,-1.8 3,-0.3 -4,-0.2 2,-0.3 -0.580 90.8-100.0-104.7 176.5 22.0 32.6 5.2 180 180 A D S S+ 0 0 93 -2,-0.2 -26,-2.2 1,-0.2 -25,-0.2 -0.686 81.3 12.1-112.1 146.5 18.6 30.9 5.2 181 181 A G S S+ 0 0 47 -2,-0.3 -1,-0.2 -28,-0.2 -28,-0.1 0.427 75.2 152.3 86.8 6.1 16.9 28.0 6.8 182 182 A N - 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