==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-MAY-00 1E26 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PNEUMOCYSTIS CARINII; . AUTHOR A.GANGJEE,J.YU,J.J.MCGUIRE,V.CODY,N.GALITSKY,R.L.KISLIUK, . 206 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11388.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 21 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 18.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 0 1 1 0 1 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 . 1 3 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 N 0 0 78 0, 0.0 2,-0.3 0, 0.0 104,-0.2 0.000 360.0 360.0 360.0 -28.6 -3.8 18.3 26.9 2 3 A Q + 0 0 77 1,-0.1 3,-0.1 103,-0.0 100,-0.0 -0.993 360.0 147.9-147.0 138.5 -5.0 15.4 24.8 3 4 A Q + 0 0 160 -2,-0.3 -1,-0.1 1,-0.1 2,-0.1 0.590 67.9 67.7-122.1 -54.0 -7.9 14.3 22.6 4 5 A K S S- 0 0 74 1,-0.1 -1,-0.1 114,-0.0 2,-0.1 -0.385 84.9-107.7 -82.4 152.1 -6.3 12.1 19.9 5 6 A S - 0 0 46 -2,-0.1 114,-0.6 -3,-0.1 2,-0.3 -0.346 30.4-126.3 -72.5 156.3 -4.7 8.7 20.5 6 7 A L E -ab 119 137A 0 130,-2.3 132,-1.6 128,-0.1 133,-0.7 -0.794 18.0-157.5-104.0 148.2 -1.0 8.3 20.3 7 8 A T E -ab 120 139A 5 112,-1.7 114,-2.9 -2,-0.3 2,-0.5 -0.995 4.1-151.0-127.6 133.6 0.7 5.7 18.1 8 9 A L E -ab 121 140A 0 131,-2.6 133,-3.4 -2,-0.4 2,-0.5 -0.887 8.5-164.3-104.5 130.9 4.2 4.4 18.7 9 10 A I E + b 0 141A 2 112,-2.1 2,-0.3 -2,-0.5 133,-0.2 -0.976 20.3 157.2-119.2 128.6 6.3 3.2 15.7 10 11 A V E - b 0 142A 1 131,-2.4 133,-2.1 -2,-0.5 2,-0.5 -0.992 36.1-144.9-150.5 153.4 9.4 1.1 16.3 11 12 A A E + b 0 143A 5 -2,-0.3 2,-0.3 131,-0.2 133,-0.2 -0.990 37.9 164.6-118.2 123.4 11.7 -1.4 14.6 12 13 A L E - b 0 144A 1 131,-2.8 133,-3.3 -2,-0.5 6,-0.2 -0.986 35.3-120.5-145.3 154.4 12.9 -4.1 17.1 13 14 A T E > - b 0 145A 0 4,-1.9 3,-2.7 -2,-0.3 133,-0.2 -0.362 45.1 -98.4 -83.3 168.1 14.6 -7.5 17.3 14 15 A T T 3 S+ 0 0 64 131,-1.3 134,-0.1 1,-0.3 -1,-0.1 0.639 128.0 59.1 -62.9 -9.7 12.9 -10.5 18.9 15 16 A S T 3 S- 0 0 44 132,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.235 120.7-111.4-100.3 9.6 15.1 -9.5 21.9 16 17 A Y < + 0 0 17 -3,-2.7 139,-3.1 1,-0.2 2,-0.3 0.635 65.4 153.9 69.4 16.6 13.5 -6.1 22.0 17 18 A G E +I 154 0B 0 137,-0.2 -4,-1.9 1,-0.1 137,-0.3 -0.573 17.2 170.3 -77.6 138.0 16.7 -4.4 21.0 18 19 A I E + 0 0 20 135,-2.6 2,-0.3 1,-0.3 136,-0.2 0.488 55.8 1.2-125.9 -7.8 16.3 -1.1 19.2 19 20 A G E -I 153 0B 7 134,-1.2 133,-2.0 5,-0.1 134,-1.6 -0.996 43.6-156.5-171.1 169.7 19.8 0.4 19.0 20 21 A R B > S-J 23 0C 98 3,-1.0 3,-1.7 -2,-0.3 131,-0.1 -0.934 80.6 -0.4-157.9 130.9 23.6 0.3 19.5 21 22 A S T 3 S- 0 0 78 -2,-0.3 3,-0.1 1,-0.3 130,-0.0 0.836 127.0 -60.9 57.4 34.1 26.2 3.0 19.8 22 23 A N T 3 S+ 0 0 85 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.619 122.0 82.2 68.9 15.9 23.4 5.7 19.2 23 24 A S B < S-J 20 0C 72 -3,-1.7 -3,-1.0 41,-0.0 -1,-0.2 -0.486 88.5 -91.2-129.2-161.4 22.6 4.2 15.8 24 25 A L - 0 0 56 -5,-0.2 2,-2.6 -2,-0.2 -5,-0.1 -0.930 27.0-150.1-123.5 100.5 20.6 1.5 14.1 25 26 A P S S+ 0 0 45 0, 0.0 2,-0.3 0, 0.0 125,-0.1 -0.012 78.2 66.7 -63.1 35.8 22.8 -1.6 13.6 26 27 A W - 0 0 18 -2,-2.6 2,-0.8 123,-0.0 166,-0.0 -0.910 67.2-150.5-161.9 130.4 20.8 -2.5 10.5 27 28 A K + 0 0 151 -2,-0.3 2,-0.6 165,-0.1 0, 0.0 -0.866 27.6 162.8-105.8 97.7 20.5 -0.8 7.1 28 29 A L > - 0 0 9 -2,-0.8 4,-2.0 1,-0.2 5,-0.2 -0.877 16.1-176.3-121.1 99.2 17.0 -1.6 5.7 29 30 A K H > S+ 0 0 157 -2,-0.6 4,-1.4 1,-0.2 -1,-0.2 0.863 87.4 47.4 -61.2 -39.6 16.0 0.7 2.9 30 31 A K H > S+ 0 0 126 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.805 108.2 55.5 -72.7 -30.6 12.5 -0.8 2.5 31 32 A E H > S+ 0 0 3 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.912 109.5 46.7 -68.5 -41.0 12.0 -0.6 6.3 32 33 A I H X S+ 0 0 39 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.842 108.6 56.0 -68.6 -32.2 12.7 3.1 6.3 33 34 A S H X S+ 0 0 61 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.899 107.4 49.0 -65.6 -39.6 10.4 3.5 3.3 34 35 A Y H X S+ 0 0 9 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.930 109.4 52.2 -64.2 -45.7 7.6 1.9 5.3 35 36 A F H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.922 111.9 46.5 -55.4 -46.9 8.4 4.3 8.2 36 37 A K H X S+ 0 0 94 -4,-2.4 4,-1.2 1,-0.2 -1,-0.2 0.922 113.2 48.2 -62.4 -47.4 8.2 7.3 5.9 37 38 A R H X S+ 0 0 78 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.901 116.6 42.5 -61.7 -44.4 4.9 6.1 4.2 38 39 A V H < S+ 0 0 2 -4,-2.8 -2,-0.2 2,-0.2 -3,-0.2 0.973 115.0 46.8 -69.2 -55.4 3.2 5.4 7.5 39 40 A T H < S+ 0 0 0 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.699 120.7 42.0 -61.3 -17.6 4.3 8.5 9.4 40 41 A S H < S+ 0 0 39 -4,-1.2 12,-0.3 -5,-0.2 -1,-0.2 0.763 86.1 110.6-100.6 -30.7 3.3 10.6 6.4 41 42 A F < + 0 0 65 -4,-2.1 77,-0.1 -5,-0.2 10,-0.0 -0.165 34.5 166.6 -53.2 132.3 0.1 9.1 5.2 42 43 A V - 0 0 22 75,-0.1 5,-0.1 8,-0.1 -2,-0.0 -0.986 45.3 -87.9-143.5 141.6 -3.2 11.1 5.7 43 44 A P - 0 0 45 0, 0.0 4,-0.2 0, 0.0 7,-0.1 -0.153 38.3-115.9 -52.5 144.6 -6.6 10.4 4.1 44 45 A T S > S+ 0 0 127 1,-0.2 3,-1.9 2,-0.2 4,-0.3 0.899 112.2 48.1 -46.8 -57.8 -7.2 11.9 0.6 45 46 A F G > S+ 0 0 180 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.933 117.6 41.9 -52.0 -51.3 -10.0 14.2 1.6 46 47 A D G 3> S+ 0 0 67 1,-0.2 4,-0.8 2,-0.1 -1,-0.3 0.294 87.7 101.6 -80.1 9.2 -8.1 15.6 4.6 47 48 A S G <4 S+ 0 0 70 -3,-1.9 -1,-0.2 -4,-0.2 -2,-0.2 0.676 70.8 63.8 -69.3 -17.9 -4.9 15.7 2.5 48 49 A F T <4 S+ 0 0 187 -3,-0.8 -1,-0.2 -4,-0.3 -2,-0.1 0.988 123.6 3.0 -69.2 -62.9 -5.2 19.5 2.0 49 50 A E T 4 S+ 0 0 89 65,-0.1 66,-0.7 67,-0.0 -2,-0.1 0.892 107.6 92.2 -92.2 -50.7 -4.9 20.9 5.5 50 51 A S E < +c 115 0A 17 -4,-0.8 2,-0.3 64,-0.2 66,-0.2 0.007 47.0 172.8 -49.9 151.6 -4.2 17.8 7.8 51 52 A M E -c 116 0A 59 64,-0.7 66,-2.3 -10,-0.0 23,-0.1 -0.960 26.9-114.1-162.3 142.8 -0.7 16.7 8.6 52 53 A N E - 0 0 0 21,-0.5 23,-2.7 -2,-0.3 2,-0.4 -0.413 21.0-137.6 -84.2 160.1 0.9 14.1 10.9 53 54 A V E -cd 119 75A 0 65,-3.2 67,-3.4 21,-0.2 2,-0.5 -0.916 9.2-163.9-117.7 140.3 3.1 14.7 13.9 54 55 A V E -cd 120 76A 0 21,-2.6 23,-1.8 -2,-0.4 2,-0.4 -0.992 6.2-164.2-125.0 123.5 6.3 12.8 14.9 55 56 A L E +cd 121 77A 0 65,-3.2 67,-2.8 -2,-0.5 68,-0.5 -0.904 17.2 167.4-107.4 136.8 7.6 13.1 18.5 56 57 A M E -cd 123 78A 0 21,-2.0 23,-2.5 -2,-0.4 68,-0.2 -0.973 34.5-109.4-145.9 158.4 11.1 12.0 19.2 57 58 A G E > - d 0 79A 15 66,-1.8 4,-1.6 -2,-0.3 3,-0.4 -0.441 39.3-105.6 -82.8 164.4 13.7 12.3 22.0 58 59 A R H >> S+ 0 0 113 21,-1.0 4,-2.4 1,-0.2 3,-0.8 0.950 118.9 51.7 -53.8 -57.5 16.8 14.5 21.5 59 60 A K H 3> S+ 0 0 114 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.767 110.5 49.7 -53.6 -29.6 19.2 11.6 21.0 60 61 A T H 34 S+ 0 0 20 -3,-0.4 4,-0.4 63,-0.2 -1,-0.3 0.799 107.4 55.7 -78.6 -29.3 16.9 10.2 18.3 61 62 A W H X< S+ 0 0 36 -4,-1.6 3,-1.2 -3,-0.8 -2,-0.2 0.929 108.2 46.9 -65.9 -45.3 16.9 13.6 16.7 62 63 A E H 3< S+ 0 0 97 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.854 102.9 65.2 -64.1 -34.8 20.6 13.6 16.5 63 64 A S T 3< S+ 0 0 38 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.603 82.2 94.8 -65.6 -12.4 20.5 10.1 15.1 64 65 A I S < S- 0 0 1 -3,-1.2 5,-0.2 -4,-0.4 -41,-0.0 -0.700 90.9-105.5 -85.4 127.6 18.8 11.3 12.0 65 66 A P >> - 0 0 56 0, 0.0 3,-3.8 0, 0.0 4,-0.8 -0.253 23.9-127.2 -50.5 129.9 21.1 12.1 9.0 66 67 A L T 34 S+ 0 0 140 1,-0.3 3,-0.5 2,-0.2 -2,-0.0 0.794 112.0 67.8 -49.6 -28.9 21.3 15.9 8.7 67 68 A Q T 34 S+ 0 0 152 1,-0.2 -1,-0.3 140,-0.0 -3,-0.0 0.743 108.6 35.1 -63.0 -24.2 20.3 15.2 5.1 68 69 A F T <4 S+ 0 0 64 -3,-3.8 4,-0.2 3,-0.1 -1,-0.2 0.437 87.2 138.0-113.1 -0.6 16.9 14.2 6.5 69 70 A R < + 0 0 72 -4,-0.8 2,-0.1 -3,-0.5 -8,-0.0 -0.816 64.5 34.3 -93.8 126.9 16.3 16.5 9.4 70 71 A P S S- 0 0 55 0, 0.0 2,-0.8 0, 0.0 5,-0.1 0.610 97.1-117.9 -84.7 167.7 13.6 17.6 9.7 71 72 A L > - 0 0 3 -2,-0.1 3,-1.1 1,-0.1 -2,-0.1 -0.574 40.2-120.8 -70.7 109.5 11.3 14.8 8.4 72 73 A K T 3 S+ 0 0 153 -2,-0.8 -1,-0.1 -4,-0.2 3,-0.1 -0.147 87.9 15.5 -53.7 141.2 9.6 16.4 5.4 73 74 A G T 3 S+ 0 0 59 1,-0.2 -21,-0.5 -22,-0.0 2,-0.3 0.671 109.9 91.8 69.1 19.0 5.8 16.8 5.3 74 75 A R S < S- 0 0 13 -3,-1.1 2,-0.7 -23,-0.1 -21,-0.2 -0.999 80.4-113.0-145.3 144.3 5.5 16.1 9.0 75 76 A I E -d 53 0A 7 -23,-2.7 -21,-2.6 -2,-0.3 2,-0.4 -0.663 36.9-154.7 -78.8 115.0 5.4 18.3 12.2 76 77 A N E +d 54 0A 7 -2,-0.7 16,-1.9 -23,-0.2 2,-0.4 -0.758 16.2 178.0 -96.0 138.1 8.5 17.5 14.2 77 78 A V E -de 55 92A 0 -23,-1.8 -21,-2.0 -2,-0.4 2,-0.6 -0.977 13.3-156.4-140.1 122.8 8.7 17.9 17.9 78 79 A V E -de 56 93A 12 14,-2.3 16,-2.1 -2,-0.4 2,-0.4 -0.894 12.2-143.3-103.9 120.9 11.8 17.1 20.0 79 80 A I E +de 57 94A 25 -23,-2.5 -21,-1.0 -2,-0.6 2,-0.3 -0.695 36.8 147.8 -83.8 129.2 11.2 16.4 23.7 80 81 A T - 0 0 22 14,-3.0 16,-0.1 -2,-0.4 -2,-0.1 -0.864 42.0-153.3-164.5 124.4 14.0 17.7 25.9 81 82 A R S S+ 0 0 196 -2,-0.3 2,-0.5 1,-0.1 14,-0.1 0.548 87.3 66.2 -77.3 -5.3 14.0 19.0 29.4 82 83 A N S S- 0 0 102 13,-0.0 2,-0.4 2,-0.0 -1,-0.1 -0.968 79.6-139.5-122.4 121.5 17.1 21.1 28.6 83 84 A E + 0 0 141 -2,-0.5 -2,-0.0 1,-0.1 12,-0.0 -0.664 21.5 175.4 -80.8 129.1 17.0 23.9 26.1 84 85 A S - 0 0 59 -2,-0.4 -1,-0.1 2,-0.2 3,-0.1 -0.130 50.6-113.0-122.3 33.2 20.0 24.1 23.9 85 86 A L S S+ 0 0 172 1,-0.1 2,-0.6 2,-0.0 -2,-0.1 0.658 73.0 133.1 43.5 30.5 18.7 26.9 21.7 86 87 A D + 0 0 99 1,-0.1 -2,-0.2 2,-0.1 -1,-0.1 -0.914 5.6 137.2-116.8 113.4 18.4 24.8 18.6 87 88 A L - 0 0 105 -2,-0.6 4,-0.2 -3,-0.1 -1,-0.1 0.725 39.0-154.3-113.7 -50.1 15.2 25.0 16.5 88 89 A G - 0 0 55 2,-0.1 3,-0.5 1,-0.1 -2,-0.1 0.958 64.8 -44.6 70.7 57.1 16.3 25.1 12.9 89 90 A N S S- 0 0 171 1,-0.2 2,-0.1 2,-0.1 -1,-0.1 0.913 132.4 -6.1 58.5 49.0 13.3 27.0 10.8 90 91 A G S S+ 0 0 49 1,-0.3 -1,-0.2 -15,-0.0 -2,-0.1 -0.547 83.2 133.2 146.6 -78.0 10.3 25.2 12.4 91 92 A I - 0 0 19 -3,-0.5 -1,-0.3 -4,-0.2 -14,-0.2 0.333 46.0-140.9 -15.5 109.2 11.1 22.3 14.8 92 93 A H E -e 77 0A 45 -16,-1.9 -14,-2.3 8,-0.0 2,-0.4 -0.481 11.9-151.1 -78.3 152.0 9.0 22.6 18.0 93 94 A S E -e 78 0A 52 -16,-0.2 2,-0.4 -2,-0.1 -14,-0.2 -0.972 12.1-170.8-126.5 140.4 10.6 21.7 21.3 94 95 A A E -e 79 0A 6 -16,-2.1 -14,-3.0 -2,-0.4 6,-0.1 -0.992 29.1-142.6-139.4 145.0 8.8 20.3 24.4 95 96 A K S S- 0 0 114 -2,-0.4 2,-0.3 -16,-0.2 -1,-0.1 0.795 86.6 -5.7 -69.3 -32.3 9.7 19.7 28.0 96 97 A S S > S- 0 0 34 1,-0.1 4,-2.9 -16,-0.1 5,-0.2 -0.957 75.7 -93.5-156.6 172.3 7.6 16.5 28.1 97 98 A L H > S+ 0 0 10 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.921 126.4 40.6 -59.0 -47.6 5.2 14.3 26.2 98 99 A D H > S+ 0 0 63 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.852 113.7 54.1 -73.0 -30.5 2.1 16.0 27.7 99 100 A H H > S+ 0 0 77 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.893 108.0 51.2 -66.6 -37.8 3.8 19.4 27.3 100 101 A A H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.880 107.0 53.7 -65.9 -37.8 4.3 18.6 23.7 101 102 A L H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.919 110.5 45.0 -65.2 -42.5 0.7 17.7 23.2 102 103 A E H X S+ 0 0 78 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.851 109.7 55.7 -71.2 -32.3 -0.6 20.9 24.7 103 104 A L H X S+ 0 0 28 -4,-1.9 4,-3.8 2,-0.2 -1,-0.2 0.941 113.0 42.7 -61.8 -45.5 1.9 22.9 22.6 104 105 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.943 113.1 49.4 -64.8 -52.7 0.5 21.3 19.5 105 106 A Y H < S+ 0 0 66 -4,-2.7 -1,-0.2 -104,-0.2 -2,-0.2 0.767 119.2 42.3 -60.4 -24.2 -3.1 21.6 20.4 106 107 A R H < S+ 0 0 174 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.944 113.7 48.0 -83.0 -59.6 -2.3 25.2 21.2 107 108 A T H < S+ 0 0 64 -4,-3.8 -2,-0.2 -5,-0.2 -3,-0.2 0.784 122.1 35.7 -50.3 -34.0 -0.1 26.0 18.2 108 109 A Y S < S+ 0 0 39 -4,-2.8 2,-0.5 -5,-0.2 3,-0.2 -0.496 82.1 71.3-113.8-177.9 -2.7 24.5 15.9 109 110 A G S S+ 0 0 27 5,-0.6 3,-0.3 1,-0.2 -3,-0.1 -0.935 95.1 4.0 123.4-125.1 -6.5 24.3 15.8 110 111 A S S S+ 0 0 127 -2,-0.5 -1,-0.2 1,-0.2 -2,-0.0 0.976 133.7 38.9 -70.6 -59.3 -9.1 26.9 15.1 111 112 A E S S+ 0 0 210 -3,-0.2 2,-0.4 2,-0.0 -1,-0.2 0.291 101.3 108.5 -76.9 13.9 -6.9 29.9 14.2 112 113 A S - 0 0 29 -3,-0.3 -4,-0.1 1,-0.1 -5,-0.0 -0.783 55.6-163.5-102.5 136.7 -4.6 27.4 12.4 113 114 A S S S+ 0 0 113 -2,-0.4 2,-0.4 1,-0.1 -1,-0.1 0.740 86.0 56.4 -79.5 -25.8 -4.2 27.0 8.6 114 115 A V S S- 0 0 52 -63,-0.0 -5,-0.6 -64,-0.0 2,-0.2 -0.924 75.1-159.8-112.0 131.0 -2.6 23.6 9.2 115 116 A Q E - c 0 50A 66 -66,-0.7 -64,-0.7 -2,-0.4 2,-0.4 -0.683 17.4-116.2-107.7 162.6 -4.4 20.9 11.1 116 117 A I E + c 0 51A 24 -2,-0.2 -64,-0.2 -66,-0.2 -66,-0.1 -0.822 29.2 171.7-100.9 135.2 -3.1 17.7 12.9 117 118 A N E + 0 0 24 -66,-2.3 2,-0.3 -2,-0.4 -65,-0.2 0.820 63.8 0.2-101.8 -73.8 -4.1 14.2 11.7 118 119 A R E - 0 0 52 -79,-0.1 -65,-3.2 -77,-0.1 2,-0.5 -0.911 59.1-142.7-123.5 149.9 -2.1 11.6 13.6 119 120 A I E -ac 6 53A 0 -114,-0.6 -112,-1.7 -2,-0.3 2,-0.4 -0.959 17.6-168.1-114.5 125.5 0.5 11.8 16.3 120 121 A F E -ac 7 54A 0 -67,-3.4 -65,-3.2 -2,-0.5 2,-0.8 -0.931 17.4-151.8-116.5 134.5 3.4 9.3 16.2 121 122 A V E -ac 8 55A 0 -114,-2.9 -112,-2.1 -2,-0.4 -65,-0.2 -0.932 21.2-179.0-100.5 108.5 5.9 8.7 19.0 122 123 A I E - 0 0 0 -67,-2.8 2,-0.2 -2,-0.8 -66,-0.2 0.377 38.9 -84.1 -96.1 4.2 8.9 7.6 16.9 123 124 A G E + c 0 56A 1 -68,-0.5 -66,-1.8 1,-0.1 -63,-0.2 -0.558 55.4 151.1 143.1 165.0 11.4 6.9 19.5 124 125 A G > - 0 0 18 -2,-0.2 4,-2.6 -68,-0.2 5,-0.2 -0.000 54.2-112.3 117.2 134.5 14.0 6.8 22.1 125 126 A A H > S+ 0 0 27 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.872 120.4 51.4 -58.9 -37.8 13.8 4.2 24.8 126 127 A Q H > S+ 0 0 151 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.921 113.3 41.2 -66.7 -45.7 13.2 7.0 27.2 127 128 A L H > S+ 0 0 11 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.816 112.6 56.8 -72.1 -29.9 10.3 8.5 25.2 128 129 A Y H X S+ 0 0 7 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.886 105.9 50.9 -65.6 -38.8 9.1 5.0 24.5 129 130 A K H X S+ 0 0 123 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.961 111.4 46.1 -63.1 -51.8 8.9 4.4 28.3 130 131 A A H >X S+ 0 0 43 -4,-1.9 4,-0.7 1,-0.2 3,-0.7 0.911 113.4 50.6 -57.1 -44.1 6.9 7.6 28.9 131 132 A A H >< S+ 0 0 0 -4,-2.5 3,-0.9 1,-0.2 6,-0.3 0.889 103.8 56.7 -64.0 -39.5 4.6 6.8 26.0 132 133 A M H 3< S+ 0 0 24 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.760 110.0 47.8 -64.0 -21.0 3.9 3.3 27.2 133 134 A D H << S+ 0 0 128 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.590 89.4 106.4 -92.5 -14.0 2.7 4.9 30.5 134 135 A H X< - 0 0 13 -3,-0.9 3,-1.5 -4,-0.7 -128,-0.1 -0.495 69.9-137.2 -72.9 130.6 0.5 7.5 28.7 135 136 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.501 100.7 54.4 -65.5 -2.4 -3.2 6.9 28.9 136 137 A K T 3 S+ 0 0 50 -5,-0.1 -130,-2.3 69,-0.1 2,-0.6 0.506 77.1 105.1-109.2 -5.5 -3.7 7.8 25.2 137 138 A L E < +b 6 0A 4 -3,-1.5 -130,-0.2 -6,-0.3 3,-0.1 -0.657 31.8 147.4 -76.7 115.3 -1.2 5.3 23.7 138 139 A D E + 0 0 26 -132,-1.6 65,-2.0 -2,-0.6 2,-0.3 0.290 51.4 57.1-132.0 8.9 -3.3 2.6 22.2 139 140 A R E -bF 7 202A 43 -133,-0.7 -131,-2.6 63,-0.2 2,-0.5 -0.990 49.8-167.9-150.1 136.8 -1.4 1.4 19.1 140 141 A I E -bF 8 201A 0 61,-3.0 61,-2.6 -2,-0.3 2,-1.0 -0.984 8.3-160.3-124.9 121.5 2.1 0.1 18.3 141 142 A M E -bF 9 200A 0 -133,-3.4 -131,-2.4 -2,-0.5 2,-0.4 -0.873 29.0-176.3 -99.3 101.1 3.3 -0.2 14.7 142 143 A A E -bF 10 199A 0 57,-2.1 57,-2.8 -2,-1.0 2,-0.6 -0.854 27.1-160.5-110.3 140.3 6.1 -2.7 15.1 143 144 A T E -bF 11 198A 0 -133,-2.1 -131,-2.8 -2,-0.4 2,-0.5 -0.966 21.2-148.5-111.7 112.4 8.6 -4.1 12.7 144 145 A I E -bF 12 197A 0 53,-2.7 53,-2.0 -2,-0.6 2,-0.7 -0.740 4.5-156.2 -88.2 122.8 10.0 -7.4 14.0 145 146 A I E -bF 13 196A 0 -133,-3.3 2,-1.8 -2,-0.5 -131,-1.3 -0.885 8.3-148.2-101.8 112.0 13.6 -8.1 13.1 146 147 A Y + 0 0 70 49,-2.8 49,-0.4 -2,-0.7 2,-0.2 -0.547 66.8 80.1 -84.1 78.2 14.2 -11.9 13.3 147 148 A K S S- 0 0 78 -2,-1.8 2,-2.3 47,-0.1 -132,-0.2 -0.763 80.0-122.2-178.1 128.9 17.8 -11.9 14.3 148 149 A D + 0 0 117 -2,-0.2 -2,-0.1 -135,-0.1 3,-0.1 -0.362 44.3 177.3 -78.1 60.4 19.4 -11.4 17.7 149 150 A I - 0 0 28 -2,-2.3 2,-0.3 -4,-0.1 -132,-0.1 -0.310 38.4 -97.6 -61.2 147.6 21.6 -8.5 16.5 150 151 A H + 0 0 117 -125,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.559 53.5 164.9 -76.0 131.2 23.7 -6.9 19.3 151 152 A C - 0 0 6 -2,-0.3 -131,-0.3 -3,-0.1 3,-0.1 -0.935 35.6-161.4-140.1 159.5 22.1 -3.8 21.0 152 153 A D S S+ 0 0 85 -133,-2.0 2,-0.4 -2,-0.3 -132,-0.2 0.373 81.4 63.5-120.9 -2.0 22.7 -1.8 24.2 153 154 A V E -I 19 0B 56 -134,-1.6 -135,-2.6 -28,-0.0 -134,-1.2 -0.989 67.8-171.6-125.8 131.6 19.3 -0.1 24.1 154 155 A F E -I 17 0B 100 -2,-0.4 -137,-0.2 -137,-0.3 -138,-0.1 -0.875 32.9 -97.9-127.3 158.0 16.0 -2.0 24.5 155 156 A F - 0 0 8 -139,-3.1 -30,-0.1 -2,-0.3 -29,-0.0 -0.551 37.4-134.6 -70.6 130.2 12.3 -1.4 24.2 156 157 A P S S+ 0 0 56 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.742 82.1 46.6 -59.8 -31.2 11.0 -0.9 27.8 157 158 A L S S- 0 0 28 -141,-0.1 2,-2.3 -29,-0.0 3,-0.2 -0.963 72.5-137.9-124.7 126.1 7.9 -3.1 27.8 158 159 A K > + 0 0 106 -2,-0.5 3,-1.3 1,-0.2 6,-0.4 -0.431 36.6 162.9 -78.3 70.5 7.7 -6.7 26.5 159 160 A F T 3 + 0 0 1 -2,-2.3 -1,-0.2 1,-0.3 9,-0.1 0.640 68.7 55.4 -66.3 -17.2 4.3 -6.2 24.7 160 161 A R T 3 S+ 0 0 70 -3,-0.2 -1,-0.3 41,-0.0 2,-0.1 0.580 91.4 95.6 -92.1 -9.0 4.7 -9.3 22.5 161 162 A D S X S- 0 0 63 -3,-1.3 3,-1.5 1,-0.1 4,-0.3 -0.373 88.4-107.7 -81.9 160.6 5.2 -11.6 25.5 162 163 A K G > S+ 0 0 185 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.843 112.0 67.2 -53.3 -42.8 2.6 -13.7 27.3 163 164 A E G 3 S+ 0 0 132 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.760 110.2 37.0 -53.7 -26.2 2.6 -11.6 30.4 164 165 A W G X> S+ 0 0 87 -3,-1.5 4,-2.6 -6,-0.4 3,-1.5 0.324 85.4 107.1-108.0 7.6 1.0 -8.7 28.4 165 166 A S T <4 S+ 0 0 60 -3,-2.0 -1,-0.1 -4,-0.3 -2,-0.1 0.544 75.0 55.8 -65.9 -9.5 -1.2 -10.9 26.1 166 167 A S T 34 S+ 0 0 99 -4,-0.2 -1,-0.3 -3,-0.2 3,-0.1 0.625 118.4 33.7 -95.4 -14.6 -4.4 -9.8 27.8 167 168 A V T <4 S+ 0 0 41 -3,-1.5 2,-0.5 1,-0.2 37,-0.5 0.852 114.4 51.6-102.0 -57.3 -3.7 -6.2 27.2 168 169 A W < - 0 0 8 -4,-2.6 2,-0.4 -9,-0.1 -1,-0.2 -0.750 67.5-170.8 -91.2 125.6 -1.8 -6.0 23.9 169 170 A K E -G 202 0A 115 33,-2.8 33,-2.7 -2,-0.5 2,-0.5 -0.918 21.7-127.3-116.5 141.6 -3.4 -7.7 20.9 170 171 A K E -G 201 0A 103 -2,-0.4 31,-0.2 31,-0.2 2,-0.1 -0.766 30.3-135.5 -88.7 124.2 -1.9 -8.3 17.5 171 172 A E - 0 0 53 29,-3.3 29,-0.4 -2,-0.5 5,-0.1 -0.434 23.4 -94.7 -81.3 153.1 -4.2 -7.1 14.7 172 173 A K > - 0 0 142 -2,-0.1 4,-1.3 1,-0.1 3,-0.2 -0.190 34.7-118.5 -57.9 155.5 -5.1 -8.9 11.4 173 174 A H H > S+ 0 0 31 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.885 113.3 57.3 -66.7 -38.5 -2.9 -7.9 8.5 174 175 A S H > S+ 0 0 62 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.838 106.1 50.9 -60.0 -35.4 -5.9 -6.6 6.5 175 176 A D H > S+ 0 0 66 2,-0.2 4,-2.6 -3,-0.2 5,-0.3 0.832 106.2 55.5 -72.1 -33.3 -6.6 -4.2 9.4 176 177 A L H X S+ 0 0 2 -4,-1.3 4,-2.9 2,-0.2 5,-0.3 0.989 109.7 45.2 -60.8 -56.4 -3.0 -3.1 9.3 177 178 A E H X S+ 0 0 31 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.838 113.0 52.9 -54.7 -37.4 -3.2 -2.2 5.6 178 179 A S H >< S+ 0 0 90 -4,-1.7 3,-0.5 2,-0.2 -1,-0.2 0.978 112.2 41.5 -63.2 -57.3 -6.6 -0.5 6.3 179 180 A W H 3< S+ 0 0 41 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.886 121.9 44.3 -58.1 -38.3 -5.3 1.7 9.1 180 181 A V H 3< S- 0 0 2 -4,-2.9 2,-1.0 -5,-0.3 -1,-0.3 0.646 103.9-137.4 -82.1 -16.7 -2.2 2.4 7.1 181 182 A G S << S+ 0 0 35 -4,-1.4 -1,-0.2 -3,-0.5 3,-0.1 -0.710 71.3 61.5 99.6 -87.6 -4.0 2.9 3.8 182 183 A T S S- 0 0 83 -2,-1.0 2,-0.2 1,-0.1 -2,-0.1 -0.227 96.7 -85.7 -75.2 165.1 -2.0 1.1 1.1 183 184 A K - 0 0 159 -3,-0.1 -1,-0.1 -5,-0.0 -9,-0.1 -0.508 46.6-156.0 -70.1 136.4 -1.4 -2.6 0.9 184 185 A V - 0 0 7 -2,-0.2 -7,-0.1 -11,-0.2 2,-0.0 -0.852 29.7 -84.5-115.9 152.3 1.7 -3.6 2.9 185 186 A P - 0 0 65 0, 0.0 2,-0.4 0, 0.0 13,-0.4 -0.305 42.7-144.6 -57.1 129.3 3.9 -6.7 2.4 186 187 A H + 0 0 150 2,-0.1 2,-0.1 11,-0.1 -3,-0.0 -0.791 59.2 7.3 -98.3 139.0 2.6 -9.7 4.2 187 188 A G S S- 0 0 23 -2,-0.4 11,-0.4 11,-0.2 2,-0.2 -0.258 108.3 -21.0 86.4-177.5 4.9 -12.2 5.8 188 189 A K - 0 0 122 9,-0.1 2,-0.4 7,-0.1 9,-0.2 -0.434 55.9-153.6 -74.0 137.4 8.7 -12.1 6.3 189 190 A I E -H 196 0A 37 7,-3.0 7,-2.2 -2,-0.2 2,-0.5 -0.908 5.1-148.6-111.0 135.0 10.8 -9.8 4.1 190 191 A N E +H 195 0A 105 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.898 29.1 151.3-107.6 130.8 14.4 -10.5 3.3 191 192 A E S S- 0 0 30 3,-2.3 3,-0.3 -2,-0.5 -164,-0.1 -0.788 70.8 -9.7-161.8 110.4 16.8 -7.6 2.8 192 193 A D S S- 0 0 90 -2,-0.2 -165,-0.1 1,-0.2 3,-0.1 0.757 128.2 -52.6 71.5 28.8 20.6 -7.6 3.5 193 194 A G S S+ 0 0 51 1,-0.3 2,-0.4 0, 0.0 -1,-0.2 0.659 115.6 116.7 82.1 14.7 20.5 -10.9 5.4 194 195 A F - 0 0 23 -3,-0.3 -3,-2.3 2,-0.0 2,-0.5 -0.962 50.0-158.9-119.3 135.3 17.8 -9.6 7.6 195 196 A D E + H 0 190A 57 -2,-0.4 -49,-2.8 -49,-0.4 2,-0.3 -0.964 25.4 165.1-112.7 121.0 14.3 -11.1 7.8 196 197 A Y E -FH 145 189A 0 -7,-2.2 -7,-3.0 -2,-0.5 2,-0.3 -0.882 19.6-155.3-134.3 167.3 11.7 -8.8 9.2 197 198 A E E -F 144 0A 31 -53,-2.0 -53,-2.7 -2,-0.3 2,-0.4 -0.988 16.7-124.4-146.1 150.3 8.0 -8.4 9.5 198 199 A F E +F 143 0A 9 -13,-0.4 2,-0.3 -11,-0.4 -11,-0.2 -0.809 33.7 169.0 -96.9 134.1 5.3 -5.7 9.9 199 200 A E E -F 142 0A 8 -57,-2.8 -57,-2.1 -2,-0.4 2,-0.4 -0.982 22.5-151.4-141.7 151.5 2.8 -6.0 12.8 200 201 A M E -F 141 0A 2 -29,-0.4 -29,-3.3 -2,-0.3 2,-0.4 -0.995 14.8-170.8-127.8 127.1 0.2 -3.8 14.4 201 202 A W E -FG 140 170A 23 -61,-2.6 -61,-3.0 -2,-0.4 2,-0.3 -0.936 3.3-166.1-118.7 139.3 -0.7 -4.1 18.0 202 203 A T E -FG 139 169A 18 -33,-2.7 -33,-2.8 -2,-0.4 2,-0.3 -0.890 8.2-158.5-128.5 160.9 -3.5 -2.4 19.9 203 204 A R - 0 0 88 -65,-2.0 2,-0.4 -2,-0.3 -35,-0.1 -0.936 24.6-120.2-131.0 147.4 -4.6 -1.8 23.4 204 205 A D 0 0 142 -37,-0.5 -2,-0.0 -2,-0.3 0, 0.0 -0.774 360.0 360.0 -87.7 135.6 -8.1 -1.0 24.8 205 206 A L 0 0 123 -2,-0.4 -69,-0.1 -69,-0.1 -67,-0.1 -0.527 360.0 360.0 -88.8 360.0 -7.9 2.4 26.6 206 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 207 208 A X 0 0 42 0, 0.0 -175,-0.1 0, 0.0 -174,-0.1 0.000 360.0 360.0 360.0 360.0 13.5 9.6 6.3