==== 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 11-AUG-05 2ANB . COMPND 2 MOLECULE: GUANYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR G.HIBLE,L.RENAULT,F.SCHAEFFER,P.CHRISTOVA,A.Z.RADULESCU,C.EV . 206 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11789.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 149 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 5.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 12 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0 2 0 3 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 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 0 0 PARALLEL BRIDGES PER LADDER . 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 2 A A 0 0 92 0, 0.0 94,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -83.6 28.7 45.6 63.8 2 3 A Q - 0 0 120 92,-0.2 91,-0.2 93,-0.1 90,-0.1 -0.894 360.0-140.0-110.6 138.1 28.0 42.0 64.8 3 4 A G - 0 0 11 89,-2.1 2,-0.4 -2,-0.4 94,-0.2 -0.208 21.0-104.8 -86.8-178.3 30.4 39.1 64.7 4 5 A T - 0 0 31 91,-0.2 94,-1.5 -2,-0.1 2,-0.4 -0.905 16.7-132.9-121.0 138.0 29.9 35.5 63.6 5 6 A L E -a 98 0A 7 -2,-0.4 113,-2.7 92,-0.2 2,-0.6 -0.690 17.5-161.6 -87.1 130.6 29.7 32.3 65.6 6 7 A Y E -ab 99 118A 2 92,-2.6 94,-2.7 -2,-0.4 2,-0.3 -0.865 2.3-162.5-118.9 96.7 31.8 29.4 64.3 7 8 A I E -ab 100 119A 0 111,-2.2 113,-2.8 -2,-0.6 2,-0.4 -0.607 10.4-176.2 -72.7 134.4 30.7 26.0 65.6 8 9 A V E +ab 101 120A 0 92,-2.6 94,-1.4 -2,-0.3 2,-0.3 -0.989 6.2 170.4-136.4 124.4 33.4 23.3 65.2 9 10 A S E + b 0 121A 0 111,-1.9 113,-2.2 -2,-0.4 94,-0.1 -0.921 3.1 156.7-132.5 157.5 32.9 19.7 66.1 10 11 A A - 0 0 6 -2,-0.3 113,-0.1 111,-0.2 3,-0.1 -0.928 49.0 -83.0-170.9 152.8 34.7 16.4 65.6 11 12 A P S > S- 0 0 2 0, 0.0 3,-1.8 0, 0.0 5,-0.2 -0.382 71.2 -86.2 -53.5 138.4 35.1 12.9 67.0 12 13 A S T 3 S+ 0 0 20 1,-0.2 122,-0.2 136,-0.2 143,-0.0 -0.216 116.4 29.5 -53.8 139.5 37.6 13.1 69.9 13 14 A G T 3 S+ 0 0 5 120,-0.1 -1,-0.2 -3,-0.1 120,-0.1 0.298 79.9 114.2 91.2 -8.4 41.2 12.9 68.6 14 15 A A S < S- 0 0 1 -3,-1.8 -2,-0.1 108,-0.1 154,-0.1 0.675 89.4-113.0 -65.1 -17.1 40.6 14.4 65.2 15 16 A G S > S+ 0 0 13 -4,-0.2 4,-1.4 -5,-0.1 5,-0.1 0.693 72.3 137.9 91.5 23.3 42.7 17.4 66.3 16 17 A K H > S+ 0 0 31 -5,-0.2 4,-2.6 2,-0.2 3,-0.2 0.938 72.0 46.4 -69.1 -46.2 40.0 20.0 66.3 17 18 A S H > S+ 0 0 54 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.865 112.5 51.4 -65.2 -37.3 41.0 21.8 69.5 18 19 A S H > S+ 0 0 63 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.787 111.1 48.7 -69.6 -29.4 44.6 21.9 68.4 19 20 A L H X S+ 0 0 1 -4,-1.4 4,-2.2 -3,-0.2 3,-0.2 0.964 110.2 49.2 -69.9 -56.2 43.6 23.4 65.1 20 21 A I H X S+ 0 0 6 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.805 112.7 50.6 -50.4 -34.2 41.4 26.1 66.7 21 22 A Q H X S+ 0 0 92 -4,-1.5 4,-1.0 -5,-0.2 -1,-0.2 0.890 109.4 47.8 -75.8 -42.0 44.3 26.9 69.0 22 23 A A H < S+ 0 0 25 -4,-1.5 4,-0.5 -3,-0.2 -2,-0.2 0.817 110.3 55.3 -65.6 -32.8 46.9 27.3 66.3 23 24 A L H >< S+ 0 0 1 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.942 104.7 50.9 -65.7 -47.7 44.5 29.5 64.3 24 25 A L H >< S+ 0 0 39 -4,-1.6 3,-1.3 1,-0.3 -1,-0.2 0.729 97.7 68.4 -66.8 -23.5 44.1 31.9 67.2 25 26 A K T 3< S+ 0 0 165 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.758 107.5 39.2 -61.0 -26.8 47.9 32.2 67.5 26 27 A T T < S+ 0 0 75 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 0.009 108.8 75.9-110.2 22.8 47.8 34.0 64.1 27 28 A Q S < S- 0 0 40 -3,-1.3 -1,-0.0 5,-0.1 -4,-0.0 -0.978 78.0-127.7-145.8 117.9 44.6 36.0 64.8 28 29 A P >> - 0 0 49 0, 0.0 4,-2.4 0, 0.0 3,-1.8 -0.279 25.4-113.2 -71.4 156.3 44.4 39.1 67.1 29 30 A L T 34 S+ 0 0 128 1,-0.3 -5,-0.0 2,-0.2 67,-0.0 0.728 114.1 63.1 -58.7 -25.2 41.8 39.3 69.9 30 31 A Y T 34 S+ 0 0 176 1,-0.2 -1,-0.3 66,-0.1 3,-0.1 0.595 115.2 29.6 -78.7 -13.4 39.9 42.1 68.0 31 32 A D T <4 S+ 0 0 33 -3,-1.8 66,-2.5 1,-0.3 2,-0.3 0.703 128.4 18.9-108.8 -38.3 39.1 39.8 65.1 32 33 A T E < +c 97 0A 2 -4,-2.4 -1,-0.3 64,-0.2 2,-0.3 -0.998 57.0 159.5-147.9 138.2 38.9 36.3 66.6 33 34 A Q E -c 98 0A 58 64,-2.4 66,-2.1 -2,-0.3 2,-0.4 -0.919 27.1-126.6-147.1 168.1 38.4 34.7 70.0 34 35 A V E -c 99 0A 59 -2,-0.3 2,-0.3 64,-0.2 66,-0.2 -0.956 22.0-118.7-124.3 145.2 37.2 31.4 71.5 35 36 A S - 0 0 18 64,-2.3 2,-0.6 -2,-0.4 66,-0.3 -0.607 21.2-139.7 -77.6 136.7 34.6 30.6 74.1 36 37 A V - 0 0 37 -2,-0.3 48,-0.4 48,-0.1 17,-0.2 -0.891 23.6-147.0-100.3 121.6 35.7 29.0 77.3 37 38 A S E -e 53 0B 10 -2,-0.6 17,-2.3 15,-0.6 2,-0.3 -0.400 6.8-126.5 -86.5 159.4 33.3 26.3 78.4 38 39 A H E +eF 54 82B 29 44,-2.1 44,-2.2 15,-0.2 2,-0.3 -0.769 36.8 169.6 -94.5 153.2 32.2 25.0 81.8 39 40 A T E -eF 55 81B 0 15,-1.9 17,-2.0 -2,-0.3 42,-0.2 -0.977 42.2-142.7-165.6 148.6 32.5 21.3 82.6 40 41 A T + 0 0 14 40,-2.0 18,-0.2 -2,-0.3 41,-0.1 0.786 69.5 109.3 -80.8 -30.6 32.3 18.6 85.3 41 42 A R S S- 0 0 16 39,-0.5 15,-0.1 1,-0.1 -2,-0.1 -0.013 78.8 -98.4 -53.2 152.2 35.1 16.5 83.9 42 43 A Q - 0 0 153 1,-0.1 2,-0.3 13,-0.1 -1,-0.1 -0.481 39.5-103.3 -75.2 137.8 38.4 16.3 85.8 43 44 A P - 0 0 66 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.465 33.9-134.2 -57.9 122.4 41.3 18.5 84.6 44 45 A R > - 0 0 47 -2,-0.3 3,-0.7 1,-0.2 95,-0.1 -0.116 44.4 -69.5 -60.4 169.2 44.0 16.6 82.7 45 46 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.413 120.8 16.8 -65.5 144.7 47.7 17.2 83.6 46 47 A G T 3 S+ 0 0 88 1,-0.2 2,-0.4 -3,-0.1 -2,-0.1 0.909 93.0 126.8 56.9 45.9 49.0 20.6 82.6 47 48 A E < - 0 0 32 -3,-0.7 -1,-0.2 -4,-0.1 2,-0.1 -0.958 46.7-152.6-133.5 112.1 45.6 22.1 82.2 48 49 A V >>> - 0 0 80 -2,-0.4 3,-0.9 1,-0.1 4,-0.7 -0.479 22.0-102.0 -88.1 154.8 44.9 25.3 84.1 49 50 A H B 345S+g 53 0B 114 1,-0.2 5,-0.2 -2,-0.1 -1,-0.1 -0.472 102.8 19.4 -67.1 143.6 41.6 26.6 85.4 50 51 A G T 345S+ 0 0 35 3,-2.1 -1,-0.2 -2,-0.1 4,-0.2 0.476 114.5 66.6 79.1 4.0 40.0 29.4 83.3 51 52 A E T <45S+ 0 0 117 -3,-0.9 -1,-0.1 2,-0.5 -2,-0.1 0.674 113.6 16.4-115.0 -69.1 42.0 28.9 80.1 52 53 A H T <5S- 0 0 68 -4,-0.7 -15,-0.6 1,-0.2 2,-0.3 0.912 137.1 -19.6 -69.9 -42.5 41.0 25.5 78.5 53 54 A Y E < -eg 37 49B 42 -5,-0.6 -3,-2.1 -17,-0.2 2,-0.6 -0.918 58.3-109.1-153.3 172.8 37.8 25.3 80.7 54 55 A F E -e 38 0B 67 -17,-2.3 -15,-1.9 -2,-0.3 2,-0.6 -0.984 40.0-147.0-111.2 113.5 36.0 26.4 83.8 55 56 A F E +e 39 0B 32 -2,-0.6 2,-0.3 -17,-0.2 -15,-0.2 -0.765 27.9 163.4 -94.5 120.2 36.0 23.4 86.1 56 57 A V - 0 0 18 -17,-2.0 -2,-0.0 -2,-0.6 5,-0.0 -0.924 38.1 -97.0-135.6 153.8 33.0 23.0 88.3 57 58 A N > - 0 0 101 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.254 35.2-113.1 -64.2 154.3 31.3 20.3 90.4 58 59 A H H > S+ 0 0 93 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.856 123.8 55.2 -54.1 -35.1 28.4 18.3 89.1 59 60 A D H > S+ 0 0 124 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.985 105.1 48.2 -57.2 -63.0 26.6 20.3 91.9 60 61 A E H > S+ 0 0 83 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.801 114.6 48.4 -47.6 -37.0 27.6 23.7 90.5 61 62 A F H X S+ 0 0 2 -4,-2.0 4,-2.7 2,-0.2 3,-0.4 0.918 101.4 58.4 -76.3 -48.9 26.6 22.7 87.0 62 63 A K H X S+ 0 0 127 -4,-2.1 4,-0.7 1,-0.3 -1,-0.2 0.780 109.9 49.5 -51.4 -27.9 23.1 21.3 87.8 63 64 A E H X S+ 0 0 73 -4,-1.2 4,-3.0 2,-0.2 -1,-0.3 0.795 105.6 54.0 -83.3 -35.5 22.4 24.8 89.2 64 65 A M H <>S+ 0 0 25 -4,-1.1 5,-1.8 -3,-0.4 4,-0.5 0.935 106.1 53.0 -62.9 -43.5 23.7 26.6 86.1 65 66 A I H <5S+ 0 0 56 -4,-2.7 3,-0.3 3,-0.2 -1,-0.2 0.877 113.8 46.3 -52.6 -36.5 21.3 24.4 84.0 66 67 A S H <5S+ 0 0 97 -4,-0.7 -2,-0.2 -5,-0.3 -1,-0.2 0.936 109.6 48.2 -74.1 -52.7 18.7 25.8 86.5 67 68 A R T <5S- 0 0 184 -4,-3.0 -1,-0.2 1,-0.1 -2,-0.2 0.373 111.4-124.5 -67.7 0.9 19.6 29.5 86.5 68 69 A D T 5 + 0 0 102 -4,-0.5 -3,-0.2 -3,-0.3 17,-0.1 0.722 58.3 152.0 61.5 31.0 19.6 29.1 82.7 69 70 A A < + 0 0 34 -5,-1.8 16,-2.7 -6,-0.2 17,-0.5 0.641 41.8 87.1 -67.5 -16.4 23.2 30.3 82.3 70 71 A F E -H 84 0B 7 -6,-0.3 14,-0.3 14,-0.3 3,-0.2 -0.704 54.9-162.5 -99.3 134.6 24.0 28.4 79.1 71 72 A L E S- 0 0 4 12,-2.5 2,-0.3 -2,-0.4 13,-0.2 0.884 94.5 -3.8 -63.4 -44.1 23.4 29.2 75.5 72 73 A E E +H 83 0B 5 11,-1.2 11,-2.7 -3,-0.1 -1,-0.3 -0.990 69.3 170.7-146.4 153.6 23.9 25.4 75.0 73 74 A H E +H 82 0B 62 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.974 7.8 160.4-154.8 158.0 24.8 22.4 77.2 74 75 A A E -H 81 0B 10 7,-1.9 7,-1.8 -2,-0.3 2,-0.6 -0.985 40.3 -99.1-165.7 169.5 24.9 18.6 76.9 75 76 A E E +H 80 0B 101 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.932 43.7 167.5-100.5 119.6 26.1 15.3 78.1 76 77 A V E > -H 79 0B 17 3,-2.1 3,-1.3 -2,-0.6 -2,-0.1 -0.993 64.1 -10.1-133.4 131.8 29.1 13.9 76.1 77 78 A F T 3 S- 0 0 20 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.919 129.7 -50.3 50.4 47.7 31.4 11.0 76.9 78 79 A G T 3 S+ 0 0 49 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.510 119.8 83.6 77.1 7.6 30.0 10.7 80.5 79 80 A N E < S- H 0 76B 46 -3,-1.3 -3,-2.1 -38,-0.0 2,-0.4 -0.899 73.2-110.4-137.3 167.7 30.3 14.4 81.6 80 81 A Y E + H 0 75B 68 -2,-0.3 -40,-2.0 -5,-0.2 -39,-0.5 -0.814 33.6 173.5 -99.0 138.6 28.5 17.7 81.4 81 82 A Y E -FH 39 74B 29 -7,-1.8 -7,-1.9 -2,-0.4 2,-0.3 -0.974 4.9-179.9-138.2 155.4 29.8 20.7 79.3 82 83 A G E -FH 38 73B 0 -44,-2.2 -44,-2.1 -2,-0.3 2,-0.6 -1.000 29.1-135.0-159.8 153.5 28.3 24.1 78.5 83 84 A T E - H 0 72B 0 -11,-2.7 -12,-2.5 -2,-0.3 -11,-1.2 -0.953 34.8-132.1-111.2 116.8 28.7 27.4 76.7 84 85 A S E > - H 0 70B 15 -2,-0.6 4,-1.2 -48,-0.4 -14,-0.3 -0.505 2.9-144.0 -77.1 134.4 27.7 30.4 79.0 85 86 A R H > S+ 0 0 72 -16,-2.7 4,-1.9 -2,-0.2 5,-0.3 0.951 91.6 61.4 -53.4 -56.8 25.4 32.9 77.5 86 87 A E H > S+ 0 0 163 -17,-0.5 4,-1.4 1,-0.2 -1,-0.2 0.877 105.8 43.8 -48.3 -57.9 26.9 36.0 79.2 87 88 A A H >> S+ 0 0 54 1,-0.2 4,-1.7 2,-0.2 3,-0.6 0.940 113.7 48.8 -51.7 -61.9 30.4 35.8 77.7 88 89 A I H 3X S+ 0 0 3 -4,-1.2 4,-2.1 1,-0.2 5,-0.2 0.867 107.8 52.1 -45.4 -55.3 29.3 35.0 74.1 89 90 A E H 3X S+ 0 0 90 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.857 109.9 51.1 -58.3 -37.9 26.7 37.7 73.6 90 91 A Q H XX S+ 0 0 136 -4,-1.4 4,-0.7 -3,-0.6 3,-0.6 0.983 111.1 44.6 -59.5 -63.2 29.2 40.4 74.9 91 92 A V H ><>S+ 0 0 30 -4,-1.7 5,-1.1 1,-0.2 3,-0.7 0.807 111.2 54.4 -54.2 -36.9 32.1 39.5 72.5 92 93 A L H ><5S+ 0 0 8 -4,-2.1 -89,-2.1 1,-0.2 3,-1.6 0.836 97.7 63.6 -73.0 -33.3 29.8 39.2 69.5 93 94 A A H <<5S+ 0 0 60 -4,-1.4 -1,-0.2 -3,-0.6 -2,-0.2 0.771 98.0 59.9 -55.0 -27.8 28.4 42.7 70.0 94 95 A T T <<5S- 0 0 95 -4,-0.7 -1,-0.3 -3,-0.7 -92,-0.2 0.199 118.5-105.3 -93.7 14.9 32.0 44.0 69.4 95 96 A G T < 5S+ 0 0 13 -3,-1.6 2,-0.4 -94,-0.5 -91,-0.2 0.464 76.1 136.6 80.1 1.6 32.4 42.6 65.8 96 97 A V < - 0 0 5 -5,-1.1 2,-0.3 -93,-0.1 -1,-0.2 -0.666 54.9-125.3 -85.7 132.2 34.7 39.8 66.9 97 98 A D E - c 0 32A 0 -66,-2.5 -64,-2.4 -2,-0.4 2,-0.4 -0.602 25.7-154.5 -75.1 135.6 34.2 36.2 65.6 98 99 A V E -ac 5 33A 4 -94,-1.5 -92,-2.6 -2,-0.3 2,-0.3 -0.947 2.5-145.6-118.1 133.4 33.9 33.6 68.3 99 100 A F E -ac 6 34A 0 -66,-2.1 -64,-2.3 -2,-0.4 2,-0.5 -0.738 5.2-156.6 -96.1 138.5 34.7 29.9 68.0 100 101 A L E -a 7 0A 1 -94,-2.7 -92,-2.6 -2,-0.3 2,-1.3 -0.965 3.1-161.6-116.3 114.2 32.7 27.2 69.7 101 102 A D E +a 8 0A 36 -2,-0.5 2,-0.3 -66,-0.3 -92,-0.2 -0.776 45.0 137.1 -92.4 87.9 34.5 23.9 70.3 102 103 A I - 0 0 12 -94,-1.4 -92,-0.1 -2,-1.3 -2,-0.1 -0.907 51.4-106.4-138.3 166.2 31.4 21.8 70.9 103 104 A D > - 0 0 19 -2,-0.3 4,-2.0 -94,-0.1 5,-0.1 -0.046 45.2 -90.6 -86.2-176.5 29.8 18.5 70.1 104 105 A W H > S+ 0 0 59 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.883 124.7 54.6 -67.3 -39.2 27.0 17.7 67.7 105 106 A Q H > S+ 0 0 59 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.938 110.7 45.9 -58.4 -50.0 24.3 18.1 70.4 106 107 A G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.883 109.8 55.4 -57.8 -42.0 25.6 21.6 71.2 107 108 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.855 105.1 51.4 -60.7 -39.0 25.7 22.5 67.6 108 109 A Q H X S+ 0 0 79 -4,-1.9 4,-1.1 2,-0.2 -1,-0.2 0.854 110.3 51.2 -68.5 -34.0 22.1 21.6 67.0 109 110 A Q H >X S+ 0 0 43 -4,-1.5 4,-1.9 1,-0.2 3,-0.6 0.960 110.2 46.2 -66.4 -51.8 21.2 23.8 69.9 110 111 A I H 3X S+ 0 0 0 -4,-2.4 4,-3.3 1,-0.2 -2,-0.2 0.804 104.9 63.5 -63.9 -31.0 23.1 26.8 68.7 111 112 A R H 3< S+ 0 0 55 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.839 107.9 39.7 -66.2 -37.5 21.7 26.4 65.2 112 113 A Q H << S+ 0 0 165 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.918 121.4 44.9 -70.9 -45.2 18.1 27.0 66.3 113 114 A K H < S+ 0 0 102 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.857 129.3 22.2 -66.9 -36.6 19.2 29.8 68.7 114 115 A M >< - 0 0 50 -4,-3.3 3,-1.9 -5,-0.2 -1,-0.3 -0.713 69.1-178.1-138.4 80.4 21.6 31.6 66.4 115 116 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.633 76.7 61.0 -69.5 -19.3 20.7 30.8 62.8 116 117 A H T 3 S+ 0 0 170 2,-0.1 -5,-0.1 0, 0.0 2,-0.1 0.318 78.5 120.0 -83.0 3.2 23.5 32.8 61.1 117 118 A A < - 0 0 8 -3,-1.9 2,-0.4 -7,-0.2 -111,-0.2 -0.388 57.1-140.3 -70.2 148.5 26.1 30.7 62.8 118 119 A R E -b 6 0A 47 -113,-2.7 -111,-2.2 -2,-0.1 2,-0.4 -0.907 15.2-156.7-111.4 144.3 28.5 28.7 60.6 119 120 A S E -b 7 0A 0 -2,-0.4 45,-1.7 -113,-0.2 44,-1.0 -0.951 9.2-167.3-130.9 140.1 29.6 25.2 61.4 120 121 A I E -bd 8 164A 0 -113,-2.8 -111,-1.9 -2,-0.4 2,-0.4 -0.987 5.6-160.3-127.7 121.4 32.6 23.1 60.5 121 122 A F E -bd 9 165A 0 43,-2.5 45,-2.2 -2,-0.4 2,-0.5 -0.882 9.9-154.3 -98.8 136.1 33.0 19.3 61.1 122 123 A I E - d 0 166A 0 -113,-2.2 45,-0.2 -2,-0.4 -108,-0.1 -0.939 9.9-167.7-113.5 127.7 36.5 17.9 61.1 123 124 A L E - d 0 167A 34 43,-2.8 45,-2.4 -2,-0.5 -113,-0.0 -0.841 17.5-127.3-111.2 151.1 37.0 14.2 60.1 124 125 A P - 0 0 10 0, 0.0 45,-0.2 0, 0.0 3,-0.1 -0.478 28.3-113.4 -85.3 166.3 40.1 12.1 60.5 125 126 A P S S- 0 0 51 0, 0.0 2,-0.3 0, 0.0 44,-0.1 0.701 96.1 -9.1 -74.2 -21.2 41.6 10.1 57.5 126 127 A S >> - 0 0 37 1,-0.0 4,-1.4 43,-0.0 3,-0.6 -0.953 63.2-115.9-163.7 156.9 40.6 6.9 59.3 127 128 A K H 3> S+ 0 0 106 -2,-0.3 4,-1.6 1,-0.2 5,-0.2 0.727 113.5 67.5 -64.6 -21.8 39.3 5.6 62.7 128 129 A I H 3> S+ 0 0 127 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.844 106.3 39.7 -67.0 -32.5 42.7 3.7 63.0 129 130 A E H <> S+ 0 0 47 -3,-0.6 4,-3.0 2,-0.2 5,-0.2 0.742 104.9 65.4 -88.1 -31.0 44.4 7.1 63.3 130 131 A L H X S+ 0 0 0 -4,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.932 108.4 42.4 -52.4 -46.3 41.7 8.7 65.5 131 132 A D H X S+ 0 0 53 -4,-1.6 4,-1.9 1,-0.2 5,-0.2 0.901 113.3 52.8 -67.7 -41.6 42.8 6.1 68.1 132 133 A R H X S+ 0 0 124 -4,-1.1 4,-1.8 1,-0.2 -2,-0.2 0.864 108.1 49.6 -64.2 -38.2 46.5 6.7 67.3 133 134 A R H X S+ 0 0 39 -4,-3.0 4,-1.7 2,-0.2 -1,-0.2 0.895 108.3 54.5 -67.4 -40.6 46.2 10.4 67.8 134 135 A L H < S+ 0 0 1 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.910 114.0 39.5 -59.0 -47.7 44.4 9.9 71.2 135 136 A R H < S+ 0 0 147 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.844 109.6 64.9 -69.5 -31.3 47.2 7.7 72.6 136 137 A G H < S+ 0 0 60 -4,-1.8 2,-0.6 -5,-0.2 -2,-0.2 0.786 93.4 59.5 -70.0 -37.5 49.9 9.9 71.0 137 138 A R S < S- 0 0 67 -4,-1.7 -1,-0.0 2,-0.2 0, 0.0 -0.873 89.9-133.8 -85.2 123.8 49.2 13.1 73.0 138 139 A G S S+ 0 0 74 -2,-0.6 2,-0.3 3,-0.0 -1,-0.1 0.466 77.0 107.3 -63.0 -2.6 49.7 12.0 76.6 139 140 A Q S S+ 0 0 91 -95,-0.1 -2,-0.2 -5,-0.1 2,-0.1 -0.648 74.0 25.1 -72.7 138.3 46.4 13.7 77.5 140 141 A D S S- 0 0 31 -2,-0.3 2,-0.3 4,-0.0 3,-0.0 -0.076 79.1-126.6 82.2 167.5 43.8 11.0 78.3 141 142 A S > - 0 0 71 -2,-0.1 4,-2.0 1,-0.1 -2,-0.0 -0.882 31.3 -78.4-145.0 175.0 44.4 7.4 79.4 142 143 A E H > S+ 0 0 182 -2,-0.3 4,-1.5 1,-0.2 3,-0.4 0.859 122.9 42.9 -45.8 -62.6 43.6 3.8 78.6 143 144 A E H > S+ 0 0 170 1,-0.2 4,-1.5 2,-0.2 3,-0.3 0.940 115.4 50.4 -47.3 -56.3 40.0 3.5 80.0 144 145 A V H > S+ 0 0 41 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.793 105.7 55.6 -59.5 -34.3 39.0 6.9 78.6 145 146 A I H X S+ 0 0 12 -4,-2.0 4,-2.0 -3,-0.4 -1,-0.2 0.925 106.1 48.0 -68.7 -45.5 40.2 6.2 75.0 146 147 A A H X S+ 0 0 70 -4,-1.5 4,-1.3 -3,-0.3 -1,-0.2 0.849 110.1 55.0 -64.6 -34.4 38.2 3.0 74.4 147 148 A K H X S+ 0 0 90 -4,-1.5 4,-0.9 1,-0.2 -1,-0.2 0.913 109.8 45.7 -60.3 -45.9 35.1 4.8 75.7 148 149 A R H X S+ 0 0 17 -4,-1.6 4,-0.9 1,-0.2 3,-0.3 0.841 107.6 56.0 -72.0 -34.9 35.5 7.7 73.2 149 150 A M H X S+ 0 0 37 -4,-2.0 4,-0.8 1,-0.2 -1,-0.2 0.794 98.1 62.9 -70.5 -29.4 36.2 5.4 70.2 150 151 A A H < S+ 0 0 70 -4,-1.3 4,-0.4 1,-0.2 3,-0.3 0.895 113.4 35.4 -59.1 -40.0 32.9 3.5 70.8 151 152 A Q H X S+ 0 0 84 -4,-0.9 4,-2.7 -3,-0.3 5,-0.2 0.585 92.7 92.0 -89.4 -12.4 31.1 6.8 70.1 152 153 A A H X S+ 0 0 4 -4,-0.9 4,-2.3 1,-0.2 -1,-0.2 0.896 89.0 49.8 -49.6 -44.4 33.6 8.0 67.5 153 154 A V H X S+ 0 0 103 -4,-0.8 4,-1.2 -3,-0.3 -1,-0.2 0.957 111.5 46.2 -54.3 -58.4 31.3 6.4 64.9 154 155 A A H 4 S+ 0 0 44 -4,-0.4 4,-0.3 1,-0.2 -2,-0.2 0.804 111.6 53.3 -57.8 -34.3 28.1 8.1 66.2 155 156 A E H >< S+ 0 0 11 -4,-2.7 3,-1.7 1,-0.2 -1,-0.2 0.968 107.7 49.7 -63.2 -52.7 29.9 11.4 66.4 156 157 A M H >< S+ 0 0 36 -4,-2.3 3,-1.4 1,-0.3 -2,-0.2 0.687 96.3 70.9 -65.1 -20.4 31.0 11.3 62.8 157 158 A S T 3< S+ 0 0 74 -4,-1.2 3,-0.4 1,-0.3 -1,-0.3 0.659 90.5 61.0 -73.2 -14.0 27.5 10.4 61.5 158 159 A H T X S+ 0 0 37 -3,-1.7 3,-1.9 -4,-0.3 -1,-0.3 0.421 73.2 104.4 -88.3 2.2 26.3 14.0 62.3 159 160 A Y G X + 0 0 117 -3,-1.4 3,-1.4 1,-0.3 -1,-0.2 0.759 67.8 65.1 -54.9 -32.9 28.8 15.5 59.9 160 161 A A G 3 S+ 0 0 71 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.588 88.2 68.3 -72.4 -12.3 26.2 16.2 57.2 161 162 A E G < S+ 0 0 69 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.593 87.1 88.2 -79.8 -12.8 24.4 18.8 59.5 162 163 A Y S < S- 0 0 19 -3,-1.4 -42,-0.2 -4,-0.3 3,-0.1 -0.406 76.9-132.7 -90.5 161.5 27.4 21.2 59.2 163 164 A D S S+ 0 0 70 -44,-1.0 2,-0.3 1,-0.2 -43,-0.2 0.755 87.9 28.6 -83.2 -28.8 28.1 23.8 56.6 164 165 A Y E -d 120 0A 72 -45,-1.7 -43,-2.5 -5,-0.1 2,-0.4 -0.982 64.8-154.0-138.1 145.9 31.7 22.9 55.9 165 166 A L E -d 121 0A 85 -2,-0.3 2,-0.4 -45,-0.2 -43,-0.2 -0.977 7.2-173.1-126.9 135.0 33.8 19.7 56.1 166 167 A I E -d 122 0A 5 -45,-2.2 -43,-2.8 -2,-0.4 2,-0.8 -0.990 15.3-151.2-123.0 130.0 37.6 19.4 56.7 167 168 A V E -d 123 0A 76 -2,-0.4 2,-1.5 -45,-0.2 3,-0.3 -0.921 13.7-153.2 -98.7 106.9 39.5 16.1 56.4 168 169 A N + 0 0 2 -45,-2.4 3,-0.2 -2,-0.8 -2,-0.0 -0.714 43.6 140.6 -80.7 85.6 42.4 16.6 58.8 169 170 A D S S+ 0 0 110 -2,-1.5 2,-0.4 1,-0.4 -1,-0.2 0.817 76.7 19.6 -89.8 -46.8 44.7 14.2 57.1 170 171 A D S >> S- 0 0 90 -3,-0.3 4,-2.1 1,-0.1 3,-0.7 -0.999 81.0-133.7-133.5 122.5 47.8 16.4 57.6 171 172 A F H 3> S+ 0 0 80 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 0.794 100.8 48.3 -50.5 -45.0 47.7 19.1 60.2 172 173 A D H 3> S+ 0 0 105 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.839 110.5 50.1 -73.4 -33.0 49.1 22.0 58.2 173 174 A T H <> S+ 0 0 85 -3,-0.7 4,-2.2 1,-0.2 -1,-0.2 0.927 112.4 50.7 -61.9 -44.4 46.8 21.5 55.2 174 175 A A H X S+ 0 0 1 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.842 106.9 52.1 -62.4 -37.9 43.9 21.4 57.7 175 176 A L H X S+ 0 0 11 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.885 109.6 49.2 -71.0 -38.9 44.9 24.6 59.4 176 177 A T H X S+ 0 0 69 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.922 108.4 55.3 -58.9 -45.1 45.1 26.4 56.0 177 178 A D H X S+ 0 0 65 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.938 112.2 42.2 -54.4 -48.3 41.6 25.0 55.3 178 179 A L H X S+ 0 0 1 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.894 111.5 53.2 -70.8 -41.4 40.2 26.5 58.5 179 180 A K H X S+ 0 0 78 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.871 109.9 52.5 -54.8 -38.7 42.0 29.8 58.1 180 181 A T H X S+ 0 0 73 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.923 102.2 54.7 -68.0 -53.5 40.5 30.0 54.6 181 182 A I H X S+ 0 0 15 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.896 113.1 44.9 -45.8 -46.9 36.9 29.4 55.6 182 183 A I H X S+ 0 0 0 -4,-1.7 4,-1.3 1,-0.2 -2,-0.2 0.963 113.5 49.5 -65.2 -49.3 37.2 32.4 58.1 183 184 A R H < S+ 0 0 184 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.865 111.6 48.9 -56.6 -41.6 39.0 34.6 55.5 184 185 A A H >< S+ 0 0 47 -4,-3.0 3,-1.1 1,-0.2 -1,-0.2 0.834 106.4 54.6 -73.0 -38.0 36.4 33.9 52.8 185 186 A E H >< S+ 0 0 14 -4,-1.7 3,-1.0 -5,-0.3 6,-0.3 0.805 104.4 56.7 -62.1 -30.5 33.4 34.6 55.1 186 187 A R T 3< S+ 0 0 39 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.481 101.6 57.3 -82.1 -4.1 35.1 38.0 55.8 187 188 A L T < S+ 0 0 114 -3,-1.1 -1,-0.2 -4,-0.1 -2,-0.2 0.398 81.4 116.9-101.0 -1.8 35.0 38.7 52.0 188 189 A R S <> S- 0 0 127 -3,-1.0 4,-2.5 -4,-0.2 5,-0.2 -0.330 77.5-114.5 -66.4 152.0 31.2 38.2 51.9 189 190 A M H > S+ 0 0 122 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.864 109.7 56.1 -64.5 -44.8 29.3 41.3 50.8 190 191 A S H > S+ 0 0 75 1,-0.2 4,-0.9 2,-0.2 3,-0.3 0.949 115.8 37.0 -47.2 -57.5 27.4 41.9 54.1 191 192 A R H >> S+ 0 0 22 -6,-0.3 4,-1.8 1,-0.2 3,-0.6 0.912 117.1 49.8 -68.0 -43.3 30.6 42.1 56.1 192 193 A Q H 3X S+ 0 0 54 -4,-2.5 4,-0.9 1,-0.2 -1,-0.2 0.694 101.3 65.9 -69.8 -19.2 32.8 43.9 53.5 193 194 A K H 3< S+ 0 0 127 -4,-1.7 -1,-0.2 -3,-0.3 -2,-0.2 0.846 108.2 38.3 -72.8 -37.0 30.0 46.5 53.0 194 195 A Q H X< S+ 0 0 80 -4,-0.9 3,-2.9 -3,-0.6 4,-0.4 0.980 113.9 52.3 -69.3 -64.0 30.5 47.8 56.6 195 196 A R H 3< S+ 0 0 134 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.1 0.595 119.9 35.9 -56.2 -16.6 34.3 47.5 56.8 196 197 A H T 3X S+ 0 0 72 -4,-0.9 4,-2.4 -5,-0.2 -1,-0.3 0.028 75.9 118.1-125.9 25.9 34.8 49.5 53.6 197 198 A D H <> S+ 0 0 99 -3,-2.9 4,-1.9 1,-0.2 -2,-0.1 0.918 78.2 57.9 -52.5 -48.5 31.9 51.9 54.0 198 199 A A H > S+ 0 0 85 -4,-0.4 4,-1.1 1,-0.2 -1,-0.2 0.950 110.8 37.7 -33.8 -71.6 34.6 54.5 54.0 199 200 A L H > S+ 0 0 95 1,-0.2 4,-2.3 2,-0.2 3,-0.5 0.867 111.5 55.3 -62.4 -50.6 36.0 53.6 50.6 200 201 A I H X S+ 0 0 60 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.907 102.9 57.8 -51.1 -50.3 32.8 52.8 48.7 201 202 A S H < S+ 0 0 70 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.853 111.6 40.4 -53.4 -43.4 31.3 56.2 49.5 202 203 A K H < S+ 0 0 169 -4,-1.1 4,-0.4 -3,-0.5 -1,-0.2 0.845 108.5 60.6 -76.5 -35.1 34.2 58.1 47.9 203 204 A L H < S+ 0 0 127 -4,-2.3 2,-1.4 1,-0.2 -2,-0.2 0.938 100.4 58.7 -54.8 -48.2 34.5 55.7 44.9 204 205 A L S < S+ 0 0 136 -4,-2.2 -1,-0.2 -5,-0.1 -4,-0.0 -0.641 96.7 66.4 -85.2 82.6 30.9 56.6 43.9 205 206 A A 0 0 85 -2,-1.4 -1,-0.1 -3,-0.1 -2,-0.1 0.040 360.0 360.0-158.3 -92.8 31.3 60.4 43.4 206 207 A D 0 0 154 -4,-0.4 -2,-0.1 -3,-0.0 -3,-0.1 0.549 360.0 360.0 -95.5 360.0 33.3 62.4 40.8