==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-JAN-04 1VJ3 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PNEUMOCYSTIS CARINII; . AUTHOR V.CODY,N.GALITSKY,D.RAK,J.R.LUFT,S.F.QUEENER,C.A.LAUGHTON, . 205 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11512.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 10.2 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 . 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 . 1 0.5 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 . 19 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 19.0 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 0 1 0 2 0 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 2 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 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 90 0, 0.0 98,-0.1 0, 0.0 97,-0.1 0.000 360.0 360.0 360.0-171.4 -3.8 18.9 27.0 2 3 A Q + 0 0 74 1,-0.1 3,-0.1 96,-0.1 96,-0.0 0.543 360.0 152.9 -30.2 154.3 -4.9 15.9 25.0 3 4 A Q + 0 0 154 1,-0.3 2,-0.2 133,-0.0 -1,-0.1 0.319 66.4 60.6-145.8 -46.9 -7.9 15.0 22.9 4 5 A K S S- 0 0 69 1,-0.1 -1,-0.3 114,-0.0 2,-0.2 -0.546 81.4-100.8 -98.2 158.4 -6.4 12.4 20.4 5 6 A S - 0 0 43 -2,-0.2 114,-0.5 -3,-0.1 2,-0.3 -0.496 31.2-128.0 -80.9 151.0 -4.8 9.0 20.6 6 7 A L E -ab 119 137A 0 130,-2.7 132,-2.2 -2,-0.2 133,-0.9 -0.705 13.7-158.1 -98.3 149.4 -1.1 8.4 20.4 7 8 A T E -ab 120 139A 7 112,-1.6 114,-2.8 -2,-0.3 2,-0.4 -0.988 5.8-154.1-127.4 129.9 0.7 5.9 18.1 8 9 A L E -ab 121 140A 0 131,-2.1 133,-2.7 -2,-0.4 2,-0.4 -0.877 7.3-160.7 -97.9 140.0 4.2 4.6 18.8 9 10 A I E + b 0 141A 8 112,-2.3 2,-0.3 -2,-0.4 133,-0.2 -0.988 20.6 160.4-128.6 128.9 6.3 3.4 15.8 10 11 A V E - b 0 142A 7 131,-2.2 133,-1.9 -2,-0.4 2,-0.4 -0.996 32.8-154.5-147.8 156.2 9.3 1.0 16.4 11 12 A A E + b 0 143A 18 -2,-0.3 2,-0.3 131,-0.2 133,-0.2 -0.982 36.4 161.5-128.7 113.7 11.6 -1.4 14.6 12 13 A L E - b 0 144A 2 131,-3.1 133,-2.8 -2,-0.4 6,-0.2 -0.940 37.0-113.5-138.3 161.6 13.0 -4.0 17.1 13 14 A T E > - b 0 145A 3 4,-1.7 3,-3.0 -2,-0.3 133,-0.2 -0.361 46.7 -94.6 -83.7 176.3 14.7 -7.4 17.3 14 15 A T T 3 S+ 0 0 70 131,-1.2 134,-0.1 1,-0.3 -1,-0.1 0.655 129.8 56.4 -67.2 -10.9 13.1 -10.4 18.9 15 16 A S T 3 S- 0 0 55 132,-0.3 -1,-0.3 134,-0.1 133,-0.0 0.222 122.1-109.1-100.7 10.6 15.0 -9.5 22.0 16 17 A Y < + 0 0 19 -3,-3.0 139,-3.1 1,-0.2 2,-0.2 0.646 64.4 157.9 72.7 17.3 13.4 -6.0 22.0 17 18 A G E +I 154 0B 0 137,-0.2 -4,-1.7 1,-0.1 137,-0.3 -0.511 14.9 171.1 -75.3 140.1 16.7 -4.4 21.0 18 19 A I E - 0 0 22 135,-3.6 2,-0.3 1,-0.4 136,-0.2 0.660 52.5 -2.9-128.6 -17.0 16.4 -1.0 19.3 19 20 A G E -I 153 0B 6 134,-1.3 133,-2.5 5,-0.2 134,-2.1 -0.978 40.7-155.5-167.2 171.1 19.8 0.5 19.0 20 21 A R B > S+J 23 0C 115 3,-2.6 3,-1.1 -2,-0.3 131,-0.1 -0.935 80.6 2.0-154.1 135.7 23.5 0.5 19.5 21 22 A S T 3 S- 0 0 80 -2,-0.3 3,-0.1 1,-0.3 130,-0.0 0.783 128.6 -55.9 52.1 41.7 26.0 3.4 19.7 22 23 A N T 3 S+ 0 0 70 1,-0.3 2,-0.3 3,-0.0 -1,-0.3 0.771 122.6 91.6 62.5 34.6 23.3 6.1 19.3 23 24 A S B < S-J 20 0C 63 -3,-1.1 -3,-2.6 41,-0.0 -1,-0.3 -0.954 87.5-106.1-148.2 160.3 22.1 4.5 16.0 24 25 A L - 0 0 89 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.804 44.4-129.8 -86.5 123.2 19.6 1.9 14.8 25 26 A P S S+ 0 0 40 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.161 74.4 59.7 -71.2 26.8 22.1 -1.0 14.1 26 27 A W S S- 0 0 26 -2,-0.4 2,-0.5 123,-0.0 -2,-0.1 -0.964 70.9-126.6-149.3 162.9 21.0 -2.0 10.6 27 28 A K + 0 0 171 -2,-0.3 2,-0.5 165,-0.1 0, 0.0 -0.871 37.7 160.1-112.1 81.5 20.6 -0.6 7.0 28 29 A L >> + 0 0 9 -2,-0.5 4,-3.6 1,-0.1 3,-0.9 -0.751 15.3 177.9-123.9 89.8 17.1 -1.2 5.7 29 30 A K H 3> S+ 0 0 162 -2,-0.5 4,-0.9 1,-0.3 -1,-0.1 0.776 87.2 44.5 -55.1 -35.9 15.9 1.0 2.8 30 31 A K H 3> S+ 0 0 150 2,-0.2 4,-1.0 3,-0.2 -1,-0.3 0.738 114.3 49.4 -85.7 -22.3 12.5 -0.6 2.4 31 32 A E H <> S+ 0 0 14 -3,-0.9 4,-1.8 2,-0.2 3,-0.4 0.949 112.9 46.7 -83.8 -43.5 11.9 -0.6 6.2 32 33 A I H X S+ 0 0 92 -4,-3.6 4,-2.0 1,-0.3 -2,-0.2 0.838 109.1 56.5 -60.5 -31.6 12.9 3.1 6.4 33 34 A S H X S+ 0 0 57 -4,-0.9 4,-2.0 -5,-0.4 -1,-0.3 0.890 104.6 52.9 -68.3 -35.8 10.6 3.6 3.4 34 35 A Y H X S+ 0 0 5 -4,-1.0 4,-2.3 -3,-0.4 5,-0.3 0.938 104.4 54.0 -63.5 -44.6 7.8 2.1 5.5 35 36 A F H X S+ 0 0 39 -4,-1.8 4,-2.9 1,-0.2 -2,-0.2 0.967 109.2 50.9 -52.0 -47.7 8.5 4.6 8.4 36 37 A K H X S+ 0 0 107 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.896 109.1 47.5 -61.1 -48.1 8.1 7.4 5.9 37 38 A R H >X S+ 0 0 71 -4,-2.0 4,-1.1 2,-0.2 3,-0.6 0.954 115.8 45.3 -60.2 -53.1 4.7 6.3 4.4 38 39 A V H >< S+ 0 0 2 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.966 114.7 46.6 -51.8 -60.8 3.2 5.7 7.8 39 40 A T H 3< S+ 0 0 0 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.620 120.5 35.5 -63.2 -13.9 4.4 8.9 9.4 40 41 A S H << S+ 0 0 37 -4,-1.3 2,-0.6 -3,-0.6 -1,-0.2 0.327 86.8 115.5-121.7 4.8 3.4 11.3 6.5 41 42 A F << + 0 0 106 -4,-1.1 77,-0.1 -3,-0.9 10,-0.0 -0.627 31.1 163.5 -88.8 122.6 0.2 9.7 5.3 42 43 A V - 0 0 29 -2,-0.6 5,-0.2 8,-0.1 -2,-0.0 -0.957 44.3 -93.0-126.1 144.7 -3.1 11.7 5.6 43 44 A P > - 0 0 64 0, 0.0 4,-3.0 0, 0.0 5,-0.2 -0.119 33.3-116.1 -63.2 153.2 -6.3 10.9 3.8 44 45 A T T 4 S+ 0 0 118 2,-0.3 4,-0.3 1,-0.2 -2,-0.0 0.898 116.1 47.0 -53.8 -55.4 -7.0 12.7 0.5 45 46 A F T 4 S+ 0 0 184 1,-0.2 3,-0.3 2,-0.1 -1,-0.2 0.945 126.3 33.6 -61.8 -41.6 -10.1 14.6 1.7 46 47 A D T >> S+ 0 0 68 1,-0.2 4,-2.4 2,-0.2 3,-0.9 0.598 99.1 75.5 -87.2 -18.6 -8.0 15.6 4.8 47 48 A S T 3< S+ 0 0 60 -4,-3.0 -1,-0.2 1,-0.3 -3,-0.2 0.416 85.0 76.2 -69.4 -8.5 -4.5 15.8 3.3 48 49 A F T 34 S- 0 0 183 -3,-0.3 -1,-0.3 -4,-0.3 -2,-0.2 0.903 121.6 -2.8 -66.0 -50.5 -6.0 19.0 2.0 49 50 A E T <4 S+ 0 0 96 -3,-0.9 66,-1.2 -4,-0.2 -2,-0.2 0.733 114.2 88.7-108.6 -49.3 -5.6 20.7 5.5 50 51 A S E < -c 115 0A 14 -4,-2.4 2,-0.3 64,-0.2 66,-0.3 -0.360 44.9-177.6 -64.6 135.6 -4.2 18.1 7.9 51 52 A M E -c 116 0A 55 64,-3.3 66,-1.6 -2,-0.1 23,-0.1 -0.977 23.2-121.2-132.1 143.7 -0.4 17.2 8.7 52 53 A N E - d 0 74A 1 21,-0.6 23,-3.7 -2,-0.3 2,-0.4 -0.371 18.4-133.5 -87.5 165.8 1.1 14.5 11.0 53 54 A V E -cd 119 75A 0 65,-2.4 67,-2.4 21,-0.2 2,-0.5 -0.937 6.7-157.9-116.0 137.2 3.3 15.0 14.0 54 55 A V E -cd 120 76A 0 21,-3.4 23,-2.2 -2,-0.4 2,-0.5 -0.987 10.4-165.0-118.0 118.5 6.5 13.1 15.0 55 56 A L E +cd 121 77A 0 65,-2.7 67,-2.8 -2,-0.5 68,-0.3 -0.869 19.0 165.1 -99.3 130.4 7.4 13.2 18.7 56 57 A M E - d 0 78A 0 21,-2.0 23,-2.8 -2,-0.5 68,-0.3 -0.996 38.6-113.2-146.5 156.5 11.0 12.2 19.6 57 58 A G E >> - d 0 79A 12 66,-2.2 4,-1.4 -2,-0.3 3,-1.0 -0.506 41.4-110.5 -79.2 150.1 13.5 12.3 22.4 58 59 A R H 3> S+ 0 0 102 21,-1.4 4,-1.9 1,-0.2 3,-0.4 0.827 114.6 59.8 -64.4 -34.9 16.5 14.5 21.6 59 60 A K H 3> S+ 0 0 111 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.789 107.7 48.7 -59.4 -26.4 19.1 11.6 21.4 60 61 A T H <> S+ 0 0 28 -3,-1.0 4,-0.8 2,-0.2 -1,-0.3 0.823 108.7 56.1 -72.9 -31.1 16.9 10.2 18.6 61 62 A W H >< S+ 0 0 18 -4,-1.4 3,-1.5 -3,-0.4 -2,-0.2 0.980 111.8 39.4 -61.3 -58.2 17.1 13.8 17.3 62 63 A E H 3< S+ 0 0 90 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.868 109.3 62.8 -46.6 -54.8 20.9 13.8 17.2 63 64 A S H 3< S+ 0 0 35 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.590 84.2 95.9 -55.1 -23.1 21.0 10.2 16.0 64 65 A I S << S- 0 0 22 -3,-1.5 2,-0.4 -4,-0.8 5,-0.1 -0.449 91.4 -99.4 -76.2 143.8 19.2 11.2 12.8 65 66 A P >> - 0 0 71 0, 0.0 3,-2.5 0, 0.0 4,-0.7 -0.547 25.7-128.7 -68.4 121.5 21.4 11.9 9.7 66 67 A L G >4 S+ 0 0 148 -2,-0.4 3,-0.8 1,-0.3 -2,-0.1 0.809 108.6 63.1 -35.2 -44.9 21.9 15.7 9.3 67 68 A Q G 34 S+ 0 0 159 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.798 101.7 46.3 -52.6 -42.4 20.7 15.1 5.8 68 69 A F G <4 S+ 0 0 116 -3,-2.5 4,-0.4 3,-0.0 -1,-0.2 0.432 91.8 138.3 -89.9 -1.4 17.1 13.9 6.6 69 70 A R << + 0 0 62 -3,-0.8 2,-0.2 -4,-0.7 3,-0.0 -0.739 47.9 36.5-114.9 160.9 15.8 16.4 9.2 70 71 A P S S- 0 0 60 0, 0.0 4,-0.1 0, 0.0 5,-0.0 0.610 103.3-110.5 -60.2 148.0 13.7 18.0 10.2 71 72 A L > - 0 0 17 -2,-0.2 3,-0.7 1,-0.1 2,-0.2 -0.390 44.2-113.2 -57.1 131.7 11.7 14.9 9.0 72 73 A K T 3 S+ 0 0 166 -4,-0.4 -1,-0.1 1,-0.2 3,-0.1 -0.448 87.6 16.5 -76.9 138.7 9.8 16.2 6.0 73 74 A G T 3 S+ 0 0 53 1,-0.3 -21,-0.6 -2,-0.2 2,-0.4 0.603 110.7 96.2 79.0 16.4 6.0 16.6 5.6 74 75 A R E < S-d 52 0A 21 -3,-0.7 2,-0.7 -23,-0.1 -1,-0.3 -0.979 79.8-117.5-138.8 151.1 5.8 16.4 9.3 75 76 A I E -d 53 0A 9 -23,-3.7 -21,-3.4 -2,-0.4 2,-0.4 -0.760 38.0-153.8 -85.4 121.3 5.6 18.5 12.4 76 77 A N E +d 54 0A 1 -2,-0.7 16,-1.3 -23,-0.2 2,-0.4 -0.836 16.5 178.7 -99.9 131.9 8.7 17.6 14.4 77 78 A V E -de 55 92A 0 -23,-2.2 -21,-2.0 -2,-0.4 2,-0.5 -0.991 13.8-153.7-134.5 133.2 8.8 18.0 18.2 78 79 A V E -de 56 93A 2 14,-1.6 16,-2.0 -2,-0.4 2,-0.7 -0.945 10.7-142.6-112.9 118.3 11.8 17.1 20.4 79 80 A I E +de 57 94A 26 -23,-2.8 -21,-1.4 -2,-0.5 2,-0.3 -0.731 36.9 156.3 -83.5 109.4 11.1 16.2 24.1 80 81 A T > - 0 0 21 14,-2.5 3,-0.6 -2,-0.7 16,-0.1 -0.921 39.1-156.0-146.4 116.7 14.0 17.7 26.2 81 82 A R T 3 S+ 0 0 227 -2,-0.3 2,-0.2 1,-0.3 14,-0.1 0.622 98.5 53.1 -61.7 -19.6 14.1 18.6 29.9 82 83 A N T 3 S+ 0 0 113 3,-0.1 2,-2.0 13,-0.0 3,-0.4 -0.533 72.1 175.4-121.1 57.7 16.8 21.1 29.2 83 84 A E < + 0 0 92 -3,-0.6 3,-0.1 -2,-0.2 12,-0.1 -0.520 24.2 140.5 -70.8 86.8 15.1 23.0 26.5 84 85 A S S S- 0 0 84 -2,-2.0 2,-0.3 1,-0.5 -1,-0.2 0.866 73.0 -17.6 -90.7 -62.0 17.9 25.6 26.2 85 86 A L - 0 0 143 -3,-0.4 -1,-0.5 2,-0.0 2,-0.4 -0.957 57.2-155.4-143.4 149.0 18.1 26.1 22.5 86 87 A D - 0 0 44 -2,-0.3 2,-0.8 -3,-0.1 5,-0.2 -0.970 18.9-136.2-132.7 114.3 16.8 23.9 19.6 87 88 A L + 0 0 135 -2,-0.4 2,-0.3 2,-0.1 -2,-0.0 -0.665 63.8 95.0 -76.5 116.9 18.6 24.3 16.3 88 89 A G S S- 0 0 39 -2,-0.8 2,-0.2 3,-0.0 -2,-0.1 -0.939 72.4-116.5-179.6 176.2 15.7 24.4 13.7 89 90 A N S S- 0 0 174 -2,-0.3 3,-0.1 3,-0.0 -2,-0.1 -0.618 107.9 -8.1-129.6 66.2 13.4 26.8 11.8 90 91 A G S S+ 0 0 59 1,-0.3 2,-0.6 -2,-0.2 -14,-0.2 0.549 99.0 141.0 114.1 16.5 9.9 26.1 13.1 91 92 A I - 0 0 31 -5,-0.2 -1,-0.3 -16,-0.1 2,-0.2 -0.866 39.5-149.4 -96.6 118.7 11.1 23.1 15.1 92 93 A H E -e 77 0A 35 -16,-1.3 -14,-1.6 -2,-0.6 2,-0.3 -0.547 12.0-168.8 -89.6 152.6 9.4 22.8 18.5 93 94 A S E -e 78 0A 30 -16,-0.3 2,-0.3 -2,-0.2 -14,-0.2 -0.861 9.4-169.9-131.6 149.6 10.9 21.3 21.7 94 95 A A E -e 79 0A 7 -16,-2.0 -14,-2.5 -2,-0.3 3,-0.1 -0.975 33.1-120.4-146.2 157.8 8.8 20.6 24.9 95 96 A K S S- 0 0 113 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.1 0.778 90.1 -20.3 -71.0 -30.0 9.5 19.6 28.5 96 97 A S S > S- 0 0 35 -16,-0.1 4,-2.9 1,-0.1 -1,-0.2 -0.954 78.6 -79.0-166.2 179.3 7.5 16.4 28.2 97 98 A L H > S+ 0 0 15 -2,-0.3 4,-2.2 2,-0.2 5,-0.1 0.814 127.4 46.2 -61.8 -40.6 4.9 14.5 26.2 98 99 A D H > S+ 0 0 53 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.866 113.8 51.9 -70.1 -32.6 1.9 16.3 27.9 99 100 A H H > S+ 0 0 89 2,-0.2 4,-2.4 1,-0.2 3,-0.3 0.904 107.0 51.9 -67.4 -41.9 3.8 19.5 27.3 100 101 A A H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.945 111.2 48.5 -57.2 -49.1 4.3 18.6 23.6 101 102 A L H X S+ 0 0 0 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.770 111.7 46.0 -66.2 -31.0 0.6 18.0 23.2 102 103 A E H X S+ 0 0 81 -4,-1.5 4,-2.5 -3,-0.3 5,-0.2 0.856 112.8 54.1 -76.3 -37.1 -0.6 21.3 24.9 103 104 A L H X S+ 0 0 24 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.920 110.9 44.2 -55.8 -54.1 2.0 23.0 22.8 104 105 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.818 114.5 47.2 -63.3 -41.2 0.6 21.5 19.6 105 106 A Y H < S+ 0 0 48 -4,-1.4 -2,-0.2 2,-0.2 -1,-0.2 0.928 116.1 46.2 -62.5 -48.7 -3.0 22.2 20.4 106 107 A R H >< S+ 0 0 146 -4,-2.5 3,-0.5 1,-0.2 -2,-0.2 0.883 119.8 39.9 -57.4 -52.5 -2.2 25.8 21.4 107 108 A T H 3< S+ 0 0 44 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.809 121.1 42.1 -74.7 -35.0 -0.0 26.3 18.3 108 109 A Y T 3< S+ 0 0 48 -4,-2.7 8,-0.3 -5,-0.2 -1,-0.2 -0.414 90.3 108.9-116.7 59.4 -2.4 24.5 15.8 109 110 A G S < S- 0 0 28 -3,-0.5 3,-0.2 -2,-0.2 -3,-0.1 0.689 91.2 -41.8 -91.0-117.5 -5.7 25.7 17.0 110 111 A S S S+ 0 0 126 1,-0.2 2,-1.1 -4,-0.2 -3,-0.1 0.668 125.5 67.9 -98.4 -24.5 -8.0 28.1 15.2 111 112 A E S S+ 0 0 139 2,-0.0 2,-0.3 -4,-0.0 -1,-0.2 -0.434 91.8 88.8 -93.0 54.2 -5.4 30.6 14.0 112 113 A S - 0 0 37 -2,-1.1 3,-0.1 -3,-0.2 -4,-0.1 -0.998 56.6-163.5-154.7 152.3 -4.0 28.0 11.7 113 114 A S S S+ 0 0 112 -2,-0.3 2,-0.6 1,-0.1 -1,-0.1 0.593 86.0 75.9-101.4 -23.6 -4.3 26.7 8.1 114 115 A V - 0 0 50 -64,-0.1 2,-0.3 -63,-0.0 -64,-0.2 -0.873 66.0-172.9 -94.7 110.3 -2.4 23.6 9.2 115 116 A Q E - c 0 50A 54 -66,-1.2 -64,-3.3 -2,-0.6 2,-0.3 -0.727 26.7-112.7-105.1 151.7 -4.3 21.1 11.3 116 117 A I E + c 0 51A 17 -8,-0.3 -64,-0.2 -2,-0.3 3,-0.1 -0.684 30.7 178.4 -82.6 140.9 -2.9 18.0 13.0 117 118 A N E - 0 0 22 -66,-1.6 2,-0.3 1,-0.4 -1,-0.2 0.730 63.5 -3.6-103.5 -83.5 -4.0 14.5 11.6 118 119 A R E - 0 0 57 -79,-0.1 -65,-2.4 -77,-0.1 2,-0.5 -0.875 61.1-141.2-118.9 150.3 -2.2 11.8 13.6 119 120 A I E -ac 6 53A 2 -114,-0.5 -112,-1.6 -2,-0.3 2,-0.4 -0.947 18.7-172.6-113.0 121.3 0.4 11.9 16.3 120 121 A F E -ac 7 54A 0 -67,-2.4 -65,-2.7 -2,-0.5 2,-0.6 -0.943 17.9-146.8-115.2 136.1 3.3 9.4 16.4 121 122 A V E -ac 8 55A 0 -114,-2.8 -112,-2.3 -2,-0.4 -65,-0.2 -0.908 14.4-174.8 -98.9 124.7 5.9 8.9 19.0 122 123 A I - 0 0 14 -67,-2.8 -66,-0.1 -2,-0.6 2,-0.1 0.208 33.7-165.9-102.9 15.4 9.2 7.8 17.3 123 124 A G - 0 0 0 -68,-0.3 -66,-2.2 1,-0.2 -1,-0.3 -0.484 45.4-147.7 94.6-167.7 11.4 7.0 20.4 124 125 A G >> - 0 0 19 -68,-0.3 4,-2.8 -2,-0.1 3,-0.5 0.511 57.0 -90.8 -85.2-160.1 14.0 6.5 21.8 125 126 A A H 3> S+ 0 0 26 1,-0.3 4,-1.7 2,-0.2 5,-0.2 0.808 125.8 48.7 -42.6 -47.1 13.8 4.2 24.9 126 127 A Q H 3> S+ 0 0 151 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.901 115.8 43.9 -68.4 -36.4 13.2 7.0 27.4 127 128 A L H <> S+ 0 0 10 -3,-0.5 4,-1.5 1,-0.2 -2,-0.2 0.799 112.1 53.5 -75.1 -27.6 10.4 8.6 25.2 128 129 A Y H X S+ 0 0 15 -4,-2.8 4,-1.3 2,-0.2 -1,-0.2 0.769 105.1 55.6 -68.2 -34.6 8.9 5.1 24.5 129 130 A K H X S+ 0 0 113 -4,-1.7 4,-1.1 -3,-0.2 -2,-0.2 0.911 108.4 46.1 -63.8 -48.9 8.7 4.5 28.3 130 131 A A H < S+ 0 0 34 -4,-1.2 -2,-0.2 2,-0.2 -1,-0.2 0.859 113.3 50.1 -62.8 -37.6 6.6 7.7 29.0 131 132 A A H >< S+ 0 0 0 -4,-1.5 3,-1.9 2,-0.2 6,-0.4 0.889 104.2 57.3 -69.8 -40.3 4.2 7.0 26.1 132 133 A M H 3< S+ 0 0 19 -4,-1.3 -2,-0.2 1,-0.3 -1,-0.2 0.882 110.8 45.7 -59.2 -35.3 3.7 3.4 27.2 133 134 A D T 3< S+ 0 0 113 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.283 91.5 104.9 -92.8 6.6 2.5 4.9 30.5 134 135 A H S X S- 0 0 11 -3,-1.9 3,-1.0 1,-0.1 -128,-0.1 -0.704 71.0-136.8 -92.0 142.7 0.3 7.6 28.8 135 136 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.501 102.0 57.1 -73.3 -3.1 -3.5 7.0 28.9 136 137 A K T 3 S+ 0 0 48 -5,-0.1 -130,-2.7 69,-0.1 2,-0.5 0.484 76.9 102.0-106.3 -6.1 -3.7 8.1 25.3 137 138 A L E < +b 6 0A 2 -3,-1.0 -130,-0.2 -6,-0.4 3,-0.1 -0.599 33.8 150.7 -79.7 116.2 -1.3 5.5 23.7 138 139 A D E + 0 0 26 -132,-2.2 65,-1.7 -2,-0.5 2,-0.3 0.589 50.6 50.3-129.9 4.0 -3.3 2.8 22.1 139 140 A R E -bF 7 202A 40 -133,-0.9 -131,-2.1 63,-0.2 2,-0.4 -0.988 49.9-162.4-154.0 140.2 -1.3 1.5 19.1 140 141 A I E -bF 8 201A 0 61,-2.4 61,-2.2 -2,-0.3 2,-0.9 -0.991 8.3-158.6-120.0 114.7 2.1 0.2 18.3 141 142 A M E -bF 9 200A 1 -133,-2.7 -131,-2.2 -2,-0.4 2,-0.4 -0.945 31.3-173.9 -88.9 103.1 3.3 0.0 14.6 142 143 A A E -bF 10 199A 0 57,-1.9 57,-2.8 -2,-0.9 2,-0.6 -0.858 27.7-162.7-115.2 145.0 6.1 -2.6 15.1 143 144 A T E -bF 11 198A 1 -133,-1.9 -131,-3.1 -2,-0.4 2,-0.6 -0.984 19.0-152.4-112.6 116.2 8.7 -3.9 12.7 144 145 A I E -bF 12 197A 1 53,-2.6 53,-1.5 -2,-0.6 2,-0.6 -0.894 1.3-153.8 -96.9 119.2 10.1 -7.2 14.1 145 146 A I E -bF 13 196A 0 -133,-2.8 2,-2.1 -2,-0.6 -131,-1.2 -0.840 9.7-144.8-101.2 115.9 13.7 -8.0 13.1 146 147 A Y + 0 0 73 49,-2.9 49,-0.3 -2,-0.6 2,-0.3 -0.500 69.7 77.8 -83.5 67.0 14.3 -11.8 13.1 147 148 A K S S- 0 0 89 -2,-2.1 2,-1.3 47,-0.1 -133,-0.3 -0.867 77.1-124.5-177.1 139.7 17.8 -11.7 14.2 148 149 A D + 0 0 110 -2,-0.3 2,-0.2 -135,-0.1 -2,-0.1 -0.639 39.7 173.6 -94.0 76.8 19.7 -11.1 17.5 149 150 A I - 0 0 31 -2,-1.3 2,-0.4 -4,-0.1 -134,-0.1 -0.575 44.5 -93.8 -79.7 148.2 21.9 -8.2 16.5 150 151 A H + 0 0 132 -2,-0.2 2,-0.3 -125,-0.1 -1,-0.1 -0.495 54.9 169.0 -67.2 124.0 24.0 -6.7 19.3 151 152 A C - 0 0 7 -2,-0.4 -131,-0.3 1,-0.1 3,-0.1 -0.854 30.5-166.1-129.1 163.2 22.1 -3.7 20.8 152 153 A D S S+ 0 0 93 -133,-2.5 2,-0.4 -2,-0.3 -132,-0.2 0.326 78.0 66.6-130.6 -4.4 22.8 -1.7 24.0 153 154 A V E -I 19 0B 54 -134,-2.1 -135,-3.6 -28,-0.0 -134,-1.3 -0.967 68.5-167.0-124.1 129.6 19.4 0.1 24.0 154 155 A F E -I 17 0B 106 -2,-0.4 -137,-0.2 -137,-0.3 -138,-0.1 -0.910 28.9-105.8-121.7 147.8 16.2 -1.8 24.5 155 156 A F - 0 0 9 -139,-3.1 -29,-0.0 -2,-0.4 -30,-0.0 -0.534 37.6-131.9 -62.9 133.7 12.4 -1.2 24.1 156 157 A P S S+ 0 0 57 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.559 80.9 45.7 -74.1 -12.6 11.0 -0.7 27.7 157 158 A L S S- 0 0 30 -141,-0.1 2,-2.1 -29,-0.0 3,-0.1 -0.989 72.2-136.3-137.3 126.9 7.9 -2.9 27.8 158 159 A K > + 0 0 87 -2,-0.4 3,-1.4 1,-0.2 6,-0.4 -0.525 40.2 161.5 -79.5 64.5 7.8 -6.5 26.5 159 160 A F T 3 + 0 0 0 -2,-2.1 -1,-0.2 1,-0.3 9,-0.2 0.649 67.4 55.1 -62.4 -24.8 4.4 -6.0 24.8 160 161 A R T 3 S+ 0 0 71 -3,-0.1 -1,-0.3 41,-0.0 -2,-0.1 0.389 95.1 103.5 -87.8 -1.2 4.5 -9.0 22.5 161 162 A D S X S- 0 0 52 -3,-1.4 3,-0.8 1,-0.1 4,-0.3 -0.325 87.4-107.5 -79.6 166.8 5.1 -11.2 25.6 162 163 A K G > S+ 0 0 180 1,-0.2 3,-1.8 2,-0.2 4,-0.2 0.868 114.4 62.6 -62.6 -43.2 2.8 -13.5 27.5 163 164 A E G 3 S+ 0 0 120 1,-0.3 -1,-0.2 2,-0.1 3,-0.2 0.658 110.1 38.7 -53.8 -29.6 2.6 -11.1 30.5 164 165 A W G X> S+ 0 0 86 -3,-0.8 4,-2.5 -6,-0.4 3,-1.7 0.365 83.4 107.6-105.5 6.4 0.9 -8.4 28.3 165 166 A S T <4 S+ 0 0 59 -3,-1.8 -1,-0.1 1,-0.3 -2,-0.1 0.608 75.3 54.6 -63.0 -17.9 -1.3 -10.7 26.2 166 167 A S T 34 S+ 0 0 99 -3,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.682 120.6 32.3 -87.6 -16.6 -4.6 -9.6 27.9 167 168 A V T <4 S+ 0 0 42 -3,-1.7 2,-0.5 1,-0.2 37,-0.3 0.832 116.9 48.8-102.8 -48.6 -3.8 -5.9 27.1 168 169 A W < - 0 0 8 -4,-2.5 2,-0.3 -9,-0.2 -1,-0.2 -0.765 67.1-177.9 -97.8 126.3 -1.8 -5.8 23.8 169 170 A K E -G 202 0A 106 33,-2.2 33,-2.3 -2,-0.5 2,-0.4 -0.948 28.0-120.6-124.1 145.2 -3.2 -7.8 20.9 170 171 A K E -G 201 0A 108 -2,-0.3 31,-0.3 31,-0.2 2,-0.2 -0.723 33.4-138.7 -89.1 134.4 -1.8 -8.2 17.4 171 172 A E - 0 0 51 29,-3.7 29,-0.4 -2,-0.4 5,-0.1 -0.564 25.1 -89.0 -89.6 157.6 -4.3 -7.0 14.7 172 173 A K > - 0 0 152 -2,-0.2 4,-1.1 1,-0.1 3,-0.4 -0.239 33.5-121.4 -61.6 154.4 -5.1 -8.6 11.4 173 174 A H H > S+ 0 0 34 1,-0.3 4,-2.8 2,-0.2 3,-0.5 0.883 112.4 59.8 -61.0 -40.1 -2.9 -7.6 8.4 174 175 A S H > S+ 0 0 68 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.857 105.7 48.3 -61.5 -33.5 -5.9 -6.4 6.5 175 176 A D H > S+ 0 0 63 -3,-0.4 4,-1.4 2,-0.2 -1,-0.3 0.779 107.1 54.3 -81.7 -19.7 -6.5 -3.9 9.3 176 177 A L H X S+ 0 0 3 -4,-1.1 4,-2.2 -3,-0.5 3,-0.4 0.941 112.4 46.5 -69.2 -44.4 -2.8 -2.7 9.4 177 178 A E H X S+ 0 0 41 -4,-2.8 4,-3.1 1,-0.3 -2,-0.2 0.938 110.3 51.3 -58.2 -53.1 -3.3 -2.0 5.6 178 179 A S H < S+ 0 0 95 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.828 112.2 48.1 -56.8 -35.0 -6.6 -0.3 6.1 179 180 A W H < S+ 0 0 41 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.899 120.0 34.7 -76.1 -42.7 -5.0 2.0 8.8 180 181 A V H < S- 0 0 9 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.677 98.3-143.2 -83.2 -22.9 -1.9 3.0 6.9 181 182 A G < + 0 0 59 -4,-3.1 2,-0.3 -5,-0.3 -3,-0.1 0.253 68.4 98.1 81.4 -17.6 -3.8 3.0 3.6 182 183 A T S S- 0 0 42 -5,-0.2 -2,-0.2 1,-0.0 -1,-0.2 -0.823 85.0-109.6 -99.3 145.0 -1.0 1.6 1.4 183 184 A K - 0 0 180 -2,-0.3 -9,-0.0 -3,-0.1 -1,-0.0 -0.473 43.2-155.2 -69.0 153.4 -1.2 -2.2 0.8 184 185 A V - 0 0 8 -11,-0.1 -7,-0.1 14,-0.0 2,-0.1 -0.995 19.4 -95.4-137.2 145.7 1.7 -3.8 2.7 185 186 A P - 0 0 67 0, 0.0 13,-0.4 0, 0.0 2,-0.2 -0.317 35.8-144.0 -59.0 127.7 3.7 -7.0 2.3 186 187 A H + 0 0 132 -2,-0.1 0, 0.0 11,-0.1 0, 0.0 -0.553 61.5 7.5 -89.5 152.1 2.4 -9.9 4.4 187 188 A G S S- 0 0 16 -2,-0.2 11,-0.3 11,-0.2 2,-0.1 -0.072 109.4 -12.7 73.2-169.9 4.9 -12.4 5.9 188 189 A K - 0 0 124 9,-0.1 2,-0.4 7,-0.1 9,-0.2 -0.326 53.8-159.2 -71.8 144.2 8.7 -12.1 6.0 189 190 A I E -H 196 0A 33 7,-1.8 7,-1.8 -2,-0.1 2,-0.5 -0.975 8.0-147.5-123.2 136.4 10.6 -9.7 3.9 190 191 A N E +H 195 0A 109 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.942 27.7 155.8-118.0 121.1 14.3 -10.2 3.1 191 192 A E E > S-H 194 0A 26 3,-1.9 3,-1.0 -2,-0.5 -2,-0.1 -0.982 71.3 -14.7-143.3 122.4 16.6 -7.3 2.7 192 193 A D T 3 S- 0 0 110 -2,-0.4 3,-0.1 1,-0.3 -165,-0.1 0.752 125.0 -53.9 53.1 41.6 20.4 -7.4 3.3 193 194 A G T 3 S+ 0 0 46 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.826 113.4 115.0 71.4 28.3 20.4 -10.7 5.0 194 195 A F E < - H 0 191A 32 -3,-1.0 -3,-1.9 -47,-0.0 2,-0.4 -0.968 54.6-146.4-127.6 146.2 17.8 -9.6 7.6 195 196 A D E + H 0 190A 60 -2,-0.4 -49,-2.9 -49,-0.3 2,-0.3 -0.913 29.6 160.8-111.2 131.9 14.3 -11.0 8.0 196 197 A Y E -FH 145 189A 2 -7,-1.8 -7,-1.8 -2,-0.4 2,-0.3 -0.964 20.3-165.5-149.0 168.8 11.6 -8.7 9.2 197 198 A E E -F 144 0A 28 -53,-1.5 -53,-2.6 -2,-0.3 2,-0.3 -0.987 20.1-122.0-158.1 148.5 7.9 -8.2 9.4 198 199 A F E +F 143 0A 12 -13,-0.4 2,-0.3 -11,-0.3 -55,-0.2 -0.683 32.2 172.6 -92.7 140.1 5.3 -5.5 10.1 199 200 A E E -F 142 0A 10 -57,-2.8 -57,-1.9 -2,-0.3 2,-0.4 -0.951 24.8-145.6-146.3 164.7 2.7 -5.7 12.8 200 201 A M E -F 141 0A 3 -29,-0.4 -29,-3.7 -2,-0.3 2,-0.4 -0.989 16.5-172.4-135.0 119.2 0.0 -3.6 14.5 201 202 A W E -FG 140 170A 26 -61,-2.2 -61,-2.4 -2,-0.4 2,-0.3 -0.905 6.9-172.8-115.0 136.1 -0.7 -4.1 18.2 202 203 A T E -FG 139 169A 20 -33,-2.3 -33,-2.2 -2,-0.4 2,-0.3 -0.964 10.6-169.7-136.1 151.7 -3.6 -2.3 19.9 203 204 A R - 0 0 78 -65,-1.7 2,-0.3 -2,-0.3 -35,-0.1 -0.864 29.2-112.6-131.8 157.9 -4.9 -1.9 23.5 204 205 A D 0 0 146 -37,-0.3 -2,-0.0 -2,-0.3 0, 0.0 -0.826 360.0 360.0 -99.7 139.1 -8.2 -0.5 24.8 205 206 A L 0 0 121 -2,-0.3 -69,-0.1 -69,-0.1 -67,-0.1 -0.510 360.0 360.0 -82.3 360.0 -8.0 2.8 26.7