==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 24-APR-13 4KD5 . COMPND 2 MOLECULE: ABC-TYPE TRANSPORT SYSTEM, MOLYBDENUM-SPECIFIC . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE; . AUTHOR N.MALTSEVA,Y.KIM,S.GRIMSHAW,W.F.ANDERSON,A.JOACHIMIAK,CENTER . 913 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 674 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 83 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 11.9 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 . 0 0.0 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 . 69 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 240 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.1 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 0 0 1 5 5 4 2 8 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 4 4 0 0 1 3 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 . 6 1 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 4 4 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 42 C S 0 0 100 0, 0.0 2,-0.4 0, 0.0 29,-0.2 0.000 360.0 360.0 360.0 147.3 83.5 54.4 22.7 2 43 C V E -a 30 0A 37 27,-3.0 29,-3.2 201,-0.0 2,-0.6 -0.969 360.0-157.6-125.7 136.1 82.5 58.0 23.4 3 44 C E E -a 31 0A 120 -2,-0.4 2,-0.4 27,-0.2 29,-0.2 -0.939 14.0-165.3-113.8 110.7 79.2 59.9 22.6 4 45 C L E -a 32 0A 0 27,-1.9 29,-2.6 -2,-0.6 2,-0.7 -0.797 10.9-145.7 -96.3 132.5 79.6 63.7 22.4 5 46 C N E -a 33 0A 61 -2,-0.4 48,-2.7 27,-0.2 49,-2.1 -0.876 19.4-172.6 -95.3 116.0 76.5 65.9 22.5 6 47 C I E -ab 34 54A 2 27,-2.2 29,-2.9 -2,-0.7 2,-0.5 -0.939 9.2-165.8-111.1 127.2 77.0 69.0 20.3 7 48 C S E +ab 35 55A 3 47,-2.4 49,-2.8 -2,-0.5 2,-0.3 -0.954 20.3 169.1-107.7 128.0 74.5 71.9 20.3 8 49 C A E -ab 36 56A 0 27,-2.1 29,-1.3 -2,-0.5 49,-0.2 -0.929 43.1 -85.6-136.3 158.2 75.0 74.3 17.4 9 50 C A E > -a 37 0A 2 47,-1.0 3,-2.7 -2,-0.3 4,-0.2 -0.435 44.3-118.9 -61.7 136.7 73.1 77.2 15.7 10 51 C A G > S+ 0 0 60 27,-1.3 3,-0.6 1,-0.3 4,-0.2 0.568 109.6 70.6 -59.0 -8.9 70.6 75.8 13.2 11 52 C S G 3 S+ 0 0 79 1,-0.2 3,-0.4 26,-0.2 -1,-0.3 0.708 90.9 59.2 -78.7 -21.3 72.5 77.6 10.4 12 53 C L G X> S+ 0 0 1 -3,-2.7 4,-2.4 1,-0.2 3,-0.8 0.471 72.9 106.4 -85.4 -3.4 75.4 75.3 10.7 13 54 C K H <> S+ 0 0 126 -3,-0.6 4,-0.9 1,-0.3 -1,-0.2 0.817 78.1 47.9 -49.1 -43.2 73.4 72.1 10.0 14 55 C E H 3> S+ 0 0 119 -3,-0.4 4,-0.7 1,-0.2 -1,-0.3 0.853 115.2 45.2 -69.9 -34.6 74.7 71.6 6.4 15 56 C A H <> S+ 0 0 1 -3,-0.8 4,-1.7 -4,-0.2 3,-0.5 0.876 106.8 58.3 -74.7 -38.5 78.3 72.0 7.5 16 57 C X H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.715 98.3 61.2 -67.7 -22.4 78.1 69.8 10.6 17 58 C A H X S+ 0 0 55 -4,-0.9 4,-1.7 -5,-0.2 -1,-0.2 0.882 107.3 43.0 -70.7 -40.1 77.0 66.9 8.5 18 59 C K H X S+ 0 0 55 -4,-0.7 4,-1.4 -3,-0.5 -2,-0.2 0.804 111.2 57.6 -73.3 -29.7 80.2 66.9 6.5 19 60 C I H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.885 106.4 49.5 -63.3 -39.9 82.0 67.4 9.8 20 61 C E H X S+ 0 0 66 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.948 112.4 43.9 -65.9 -51.3 80.5 64.2 11.2 21 62 C E H X S+ 0 0 102 -4,-1.7 4,-0.6 1,-0.2 -1,-0.2 0.790 116.9 48.5 -65.6 -27.5 81.4 61.9 8.2 22 63 C E H < S+ 0 0 47 -4,-1.4 4,-0.5 2,-0.2 -1,-0.2 0.803 110.1 48.8 -85.3 -31.5 84.9 63.4 8.1 23 64 C Y H >X S+ 0 0 3 -4,-1.9 4,-1.0 1,-0.2 3,-0.8 0.816 104.1 61.6 -74.7 -31.7 85.7 63.1 11.8 24 65 C K H 3< S+ 0 0 94 -4,-1.8 420,-0.3 1,-0.2 -1,-0.2 0.822 100.1 55.8 -62.0 -30.5 84.5 59.5 11.7 25 66 C K T 3< S+ 0 0 54 -4,-0.6 420,-2.4 1,-0.2 421,-0.4 0.713 114.9 36.8 -75.7 -22.0 87.3 58.8 9.2 26 67 C V T <4 S+ 0 0 7 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.2 0.403 130.5 27.2-109.8 -1.9 90.0 60.2 11.7 27 68 C D >< + 0 0 10 -4,-1.0 3,-1.1 -3,-0.1 -1,-0.2 -0.580 55.4 178.9-162.1 92.4 88.4 58.8 14.9 28 69 C S T 3 S+ 0 0 51 411,-0.4 -4,-0.1 1,-0.2 -3,-0.1 0.693 77.6 70.6 -66.4 -20.1 86.2 55.7 14.8 29 70 C N T 3 S+ 0 0 65 -28,-0.1 -27,-3.0 410,-0.1 2,-0.5 0.495 83.2 79.8 -82.8 -4.3 85.7 55.8 18.6 30 71 C V E < -a 2 0A 11 -3,-1.1 2,-0.5 -29,-0.2 -27,-0.2 -0.909 55.0-166.3-111.9 128.1 83.5 59.0 18.7 31 72 C K E -a 3 0A 105 -29,-3.2 -27,-1.9 -2,-0.5 2,-0.4 -0.956 16.6-151.0-105.7 125.4 79.7 59.1 18.0 32 73 C L E -a 4 0A 24 -2,-0.5 2,-0.6 -29,-0.2 -27,-0.2 -0.824 11.9-169.0-101.3 132.1 78.4 62.6 17.5 33 74 C T E -a 5 0A 79 -29,-2.6 -27,-2.2 -2,-0.4 2,-0.6 -0.939 13.5-162.4-117.4 108.1 74.8 63.7 18.4 34 75 C V E -a 6 0A 26 -2,-0.6 2,-0.4 -29,-0.2 -27,-0.2 -0.807 6.3-170.1-100.9 118.2 74.1 67.1 17.0 35 76 C N E -a 7 0A 98 -29,-2.9 -27,-2.1 -2,-0.6 2,-0.3 -0.879 10.2-153.6-103.8 134.1 71.2 69.1 18.3 36 77 C Y E +a 8 0A 55 -2,-0.4 2,-0.3 -29,-0.2 -27,-0.2 -0.815 30.4 118.5-109.9 148.0 70.2 72.4 16.5 37 78 C G E -a 9 0A 24 -29,-1.3 -27,-1.3 -2,-0.3 2,-0.4 -0.978 63.0 -49.3-176.6-174.0 68.4 75.4 17.9 38 79 C A >> - 0 0 64 -2,-0.3 4,-2.4 -29,-0.2 3,-1.0 -0.694 50.4-127.0 -79.9 130.9 68.4 79.2 18.6 39 80 C S H 3> S+ 0 0 12 -2,-0.4 4,-2.0 1,-0.3 -1,-0.1 0.802 106.2 53.8 -49.1 -42.0 71.6 80.2 20.5 40 81 C G H 3> S+ 0 0 25 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.876 112.1 42.9 -62.6 -40.9 69.7 81.9 23.3 41 82 C S H <> S+ 0 0 62 -3,-1.0 4,-1.9 2,-0.2 -2,-0.2 0.849 110.7 55.6 -74.3 -36.9 67.5 78.9 24.1 42 83 C L H X S+ 0 0 13 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.867 105.5 54.3 -59.5 -37.7 70.5 76.5 23.8 43 84 C Q H X S+ 0 0 19 -4,-2.0 4,-1.9 -5,-0.3 -2,-0.2 0.910 105.2 53.2 -60.2 -44.2 72.1 78.7 26.4 44 85 C Q H X S+ 0 0 88 -4,-1.3 4,-1.4 2,-0.2 -2,-0.2 0.878 106.5 51.6 -61.4 -41.6 69.1 78.2 28.7 45 86 C Q H X>S+ 0 0 88 -4,-1.9 5,-2.6 2,-0.2 4,-1.1 0.913 109.5 49.0 -62.5 -44.9 69.4 74.4 28.5 46 87 C I H <5S+ 0 0 4 -4,-1.8 3,-0.2 1,-0.2 -1,-0.2 0.860 110.6 52.6 -60.8 -35.5 73.0 74.5 29.4 47 88 C E H <5S+ 0 0 13 -4,-1.9 451,-1.2 1,-0.2 -1,-0.2 0.764 107.0 52.0 -71.0 -26.8 72.1 76.8 32.3 48 89 C Q H <5S- 0 0 46 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.667 125.8-102.6 -81.2 -19.2 69.4 74.2 33.4 49 90 C G T <5 + 0 0 19 -4,-1.1 -3,-0.2 1,-0.2 447,-0.2 0.671 56.7 170.5 103.6 23.1 72.1 71.5 33.3 50 91 C A < - 0 0 27 -5,-2.6 2,-2.0 1,-0.1 -1,-0.2 -0.498 47.2-106.0 -66.3 132.6 71.3 69.7 30.1 51 92 C P + 0 0 108 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.364 61.2 153.6 -68.7 79.2 74.1 67.2 29.3 52 93 C C - 0 0 22 -2,-2.0 -46,-0.2 1,-0.1 3,-0.1 -0.851 27.7-171.8-108.7 145.8 75.9 69.0 26.4 53 94 C D S S+ 0 0 11 -48,-2.7 142,-2.7 1,-0.4 2,-0.3 0.828 71.6 17.4-102.7 -44.7 79.5 68.5 25.6 54 95 C L E -bC 6 194A 0 -49,-2.1 -47,-2.4 140,-0.2 2,-0.4 -0.974 63.4-160.4-131.2 145.5 80.3 71.2 23.0 55 96 C F E -bC 7 193A 0 138,-2.4 138,-1.7 -2,-0.3 2,-0.5 -0.991 4.0-169.2-130.7 126.5 78.4 74.4 22.1 56 97 C I E -bC 8 192A 0 -49,-2.8 -47,-1.0 -2,-0.4 136,-0.2 -0.968 19.4-163.2-113.7 119.9 78.7 76.3 18.8 57 98 C S - 0 0 0 134,-3.0 3,-0.1 -2,-0.5 -19,-0.0 -0.550 28.9-137.7-105.6 165.5 77.0 79.7 18.9 58 99 C A S S+ 0 0 43 -2,-0.2 2,-0.3 132,-0.2 -1,-0.1 0.697 89.3 15.7 -88.0 -25.1 75.8 82.3 16.4 59 100 C G S S- 0 0 18 132,-0.1 4,-0.4 129,-0.1 3,-0.2 -0.889 72.4-114.8-143.8 174.2 77.0 85.2 18.5 60 101 C Q S > S+ 0 0 67 -2,-0.3 4,-1.8 1,-0.2 3,-0.1 0.640 96.7 80.6 -87.0 -16.6 79.3 86.2 21.4 61 102 C K H > S+ 0 0 145 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.903 93.5 45.3 -58.0 -47.3 76.5 87.4 23.7 62 103 C Q H > S+ 0 0 32 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.785 109.4 55.4 -72.4 -28.7 75.5 83.9 24.9 63 104 C X H > S+ 0 0 3 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.886 104.1 55.4 -68.4 -39.4 79.0 82.7 25.5 64 105 C K H X S+ 0 0 132 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.889 109.1 45.7 -61.6 -42.9 79.7 85.7 27.8 65 106 C V H X S+ 0 0 23 -4,-1.3 4,-2.1 2,-0.2 5,-0.2 0.962 112.7 50.5 -63.6 -53.0 76.7 84.8 30.1 66 107 C L H <>S+ 0 0 0 -4,-1.9 5,-3.0 1,-0.2 6,-0.4 0.848 112.7 46.6 -53.5 -38.9 77.7 81.2 30.2 67 108 C D H ><5S+ 0 0 4 -4,-2.3 3,-1.0 3,-0.2 -1,-0.2 0.845 108.5 55.5 -75.1 -33.5 81.2 82.0 31.1 68 109 C E H 3<5S+ 0 0 75 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.855 111.0 44.7 -62.6 -36.1 80.0 84.5 33.7 69 110 C E T 3<5S- 0 0 56 -4,-2.1 401,-0.4 -5,-0.1 -1,-0.3 0.311 115.7-121.8 -91.5 6.7 78.0 81.7 35.3 70 111 C K T < 5S+ 0 0 35 -3,-1.0 -3,-0.2 -5,-0.2 -2,-0.1 0.819 71.3 132.9 58.3 39.0 81.1 79.4 34.9 71 112 C L < + 0 0 4 -5,-3.0 125,-2.4 -6,-0.1 126,-0.5 0.327 56.3 73.8 -98.3 6.2 79.3 76.8 32.8 72 113 C L B S-F 195 0B 0 -6,-0.4 2,-1.2 123,-0.3 123,-0.2 -0.859 85.5-118.8-119.6 151.6 82.2 76.7 30.3 73 114 C V > - 0 0 16 121,-2.6 3,-2.2 -2,-0.3 121,-0.5 -0.816 40.1-154.8 -80.3 97.2 85.7 75.3 30.2 74 115 C S G > S+ 0 0 12 -2,-1.2 3,-2.0 1,-0.3 -1,-0.2 0.792 83.0 57.2 -51.6 -44.6 87.1 78.9 29.7 75 116 C D G 3 S+ 0 0 83 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.550 99.8 62.2 -70.2 -5.5 90.4 78.1 27.9 76 117 C T G < S+ 0 0 5 -3,-2.2 2,-0.5 118,-0.2 -1,-0.3 0.412 73.4 118.7 -95.3 -1.1 88.4 76.3 25.2 77 118 C X < + 0 0 27 -3,-2.0 2,-0.3 -4,-0.2 116,-0.2 -0.561 40.0 148.5 -70.2 117.5 86.6 79.4 24.2 78 119 C K E -D 192 0A 92 114,-2.2 114,-2.9 -2,-0.5 2,-0.8 -0.962 54.0-106.5-145.1 160.5 87.5 80.2 20.6 79 120 C D E -D 191 0A 64 -2,-0.3 149,-0.2 112,-0.2 3,-0.1 -0.845 33.0-174.5 -90.0 112.3 86.2 81.7 17.4 80 121 C L E - 0 0 1 110,-2.1 148,-0.5 -2,-0.8 2,-0.3 0.997 59.5 -24.7 -70.4 -73.0 85.4 78.8 15.1 81 122 C V E -DE 190 227A 0 109,-0.9 109,-3.1 146,-0.1 2,-0.3 -0.857 56.7-144.5-133.3 172.2 84.4 80.5 11.9 82 123 C K E -DE 189 226A 6 144,-2.5 144,-2.1 -2,-0.3 107,-0.3 -0.937 13.5-132.0-133.9 159.0 83.0 83.8 10.8 83 124 C N - 0 0 0 105,-3.3 105,-0.5 -2,-0.3 2,-0.4 -0.631 13.3-132.1-105.1 167.8 80.6 84.8 8.0 84 125 C D - 0 0 15 140,-0.3 81,-1.9 -2,-0.2 2,-0.6 -0.958 12.6-131.6-119.3 141.4 80.8 87.6 5.4 85 126 C L E -G 164 0C 0 -2,-0.4 95,-2.3 79,-0.2 2,-0.3 -0.821 38.2-173.5 -88.4 119.6 78.1 90.1 4.5 86 127 C V E -GH 163 179C 0 77,-3.7 77,-2.2 -2,-0.6 2,-0.6 -0.802 27.6-126.3-120.0 158.0 77.8 90.1 0.8 87 128 C L E -GH 162 178C 0 91,-3.0 90,-2.1 -2,-0.3 91,-1.2 -0.896 34.8-171.9-100.0 121.8 76.0 92.0 -2.0 88 129 C I E +GH 161 176C 0 73,-2.5 73,-1.8 -2,-0.6 2,-0.3 -0.761 14.1 168.9-114.1 160.6 74.0 89.7 -4.4 89 130 C S E -GH 160 175C 0 86,-1.8 86,-2.3 -2,-0.3 71,-0.1 -0.867 48.0 -68.2-147.6-179.3 72.1 90.1 -7.6 90 131 C S E > - H 0 174C 35 69,-0.5 3,-1.2 -2,-0.3 4,-0.4 -0.357 51.0-109.7 -70.0 161.5 70.5 87.8 -10.2 91 132 C A T 3 S+ 0 0 39 82,-2.2 3,-0.2 1,-0.3 83,-0.1 0.845 119.7 37.0 -63.5 -35.2 73.0 85.7 -12.3 92 133 C D T 3 S+ 0 0 149 81,-0.3 -1,-0.3 1,-0.2 82,-0.1 0.263 89.4 107.9 -98.6 11.1 72.3 87.7 -15.5 93 134 C S < - 0 0 39 -3,-1.2 -1,-0.2 1,-0.1 -2,-0.1 0.862 62.9-151.9 -58.5 -49.0 71.9 91.0 -13.6 94 135 C S + 0 0 101 -4,-0.4 2,-0.4 1,-0.3 -1,-0.1 0.655 36.6 153.6 72.0 20.9 75.2 92.8 -14.6 95 136 C V - 0 0 12 -5,-0.2 -1,-0.3 1,-0.1 3,-0.1 -0.687 31.5-156.4 -72.0 131.4 75.3 94.9 -11.5 96 137 C S - 0 0 89 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.906 43.2 -61.8 -84.0 -46.7 79.0 95.7 -11.0 97 138 C G > - 0 0 4 81,-0.1 3,-0.9 1,-0.0 -1,-0.2 -0.923 68.7 -46.4-175.0-162.4 79.5 96.5 -7.3 98 139 C X G > S+ 0 0 25 -2,-0.3 3,-1.6 1,-0.2 4,-0.3 0.786 122.1 64.3 -65.5 -30.4 78.8 98.5 -4.2 99 140 C K G > S+ 0 0 165 1,-0.3 3,-1.2 2,-0.2 4,-0.5 0.817 91.8 66.0 -61.2 -29.9 79.3 101.8 -6.1 100 141 C D G < S+ 0 0 11 -3,-0.9 6,-0.6 1,-0.2 -1,-0.3 0.523 80.8 78.8 -73.1 -6.3 76.2 100.8 -8.2 101 142 C L G < S+ 0 0 0 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.844 95.7 46.1 -66.5 -33.6 74.0 101.2 -5.1 102 143 C T S < S+ 0 0 68 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.688 101.3 84.2 -84.3 -20.6 74.0 104.9 -5.6 103 144 C T S > S- 0 0 51 -4,-0.5 3,-0.6 1,-0.1 -3,-0.0 -0.155 91.2-109.1 -77.8 174.3 73.3 104.8 -9.3 104 145 C D T 3 S+ 0 0 137 1,-0.2 -1,-0.1 3,-0.0 -3,-0.1 0.491 103.3 87.3 -81.1 -4.6 70.0 104.5 -11.1 105 146 C K T 3 S+ 0 0 152 -5,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.852 89.0 49.5 -64.8 -35.4 70.9 101.0 -12.1 106 147 C V < + 0 0 0 -3,-0.6 3,-0.1 -6,-0.6 -1,-0.1 -0.897 55.0 164.7-107.3 135.7 69.5 99.7 -8.9 107 148 C K + 0 0 132 -2,-0.4 2,-0.5 1,-0.3 -1,-0.1 0.650 68.8 42.8-115.3 -31.6 66.0 100.7 -7.7 108 149 C K - 0 0 85 32,-0.0 52,-1.6 2,-0.0 51,-1.3 -0.953 60.8-168.9-130.2 113.9 65.3 98.1 -5.0 109 150 C I E -ij 140 160C 0 30,-2.1 32,-2.6 -2,-0.5 2,-0.5 -0.894 15.8-147.6-102.2 115.4 67.8 97.0 -2.4 110 151 C A E +ij 141 161C 0 50,-2.9 52,-2.1 -2,-0.6 2,-0.3 -0.711 28.0 158.7 -87.2 126.4 66.6 93.9 -0.4 111 152 C V E -i 142 0C 6 30,-2.4 32,-2.8 -2,-0.5 9,-0.1 -0.952 41.4-101.2-137.6 160.3 67.7 93.7 3.2 112 153 C G E -i 143 0C 2 -2,-0.3 32,-0.2 50,-0.2 2,-0.1 -0.444 56.7 -80.5 -74.7 155.1 66.6 91.8 6.3 113 154 C E > - 0 0 83 30,-1.8 4,-2.5 1,-0.2 7,-0.3 -0.404 46.4-122.6 -58.2 128.1 64.6 93.7 9.0 114 155 C A T 4 S+ 0 0 39 1,-0.2 -1,-0.2 6,-0.2 10,-0.1 0.544 102.6 23.9 -59.7 -12.7 67.2 95.6 11.0 115 156 C E T 4 S+ 0 0 193 5,-0.0 -1,-0.2 6,-0.0 -2,-0.1 0.671 123.2 47.3-118.6 -35.0 66.2 94.1 14.3 116 157 C S T 4 S+ 0 0 85 1,-0.2 -2,-0.2 2,-0.0 28,-0.0 0.763 110.5 53.0 -81.4 -26.2 64.5 90.8 13.6 117 158 C V >X - 0 0 8 -4,-2.5 4,-2.1 1,-0.1 3,-0.9 -0.949 67.4-151.8-119.7 119.7 67.1 89.5 11.1 118 159 C P H 3> S+ 0 0 74 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.862 101.3 53.6 -56.6 -40.1 70.9 89.3 11.9 119 160 C A H 3> S+ 0 0 2 1,-0.2 4,-1.3 2,-0.2 -5,-0.1 0.787 110.2 49.3 -63.7 -28.0 71.9 89.8 8.3 120 161 C G H <> S+ 0 0 2 -3,-0.9 4,-2.2 -7,-0.3 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239 A S < - 0 0 5 -3,-1.2 3,-0.4 -145,-0.2 -145,-0.1 -0.231 55.0-152.6 -62.9 148.1 103.5 59.3 29.4 429 240 A K S S+ 0 0 186 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.355 95.4 50.6 -97.7 1.0 102.5 62.8 30.5 430 241 A N > + 0 0 50 1,-0.1 4,-2.3 2,-0.1 -1,-0.2 -0.345 63.5 146.1-135.2 52.4 100.2 63.1 27.5 431 242 A V H > S+ 0 0 38 -3,-0.4 4,-3.4 2,-0.2 5,-0.2 0.934 74.8 46.2 -57.2 -54.0 98.1 59.9 27.6 432 243 A D H > S+ 0 0 79 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.915 114.4 47.5 -58.2 -47.0 94.9 61.4 26.2 433 244 A A H > S+ 0 0 6 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.878 115.7 46.8 -60.7 -38.1 96.7 63.2 23.4 434 245 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.898 110.8 50.5 -70.2 -43.3 98.6 60.0 22.6 435 246 A K H X S+ 0 0 71 -4,-3.4 4,-2.1 1,-0.2 -2,-0.2 0.899 110.2 52.1 -59.2 -42.9 95.4 57.9 22.8 436 247 A K H X S+ 0 0 12 -4,-2.6 4,-1.0 -5,-0.2 -1,-0.2 0.902 110.4 47.0 -59.2 -44.7 93.8 60.4 20.4 437 248 A F H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 3,-0.3 0.875 109.1 53.9 -67.9 -37.8 96.8 60.0 17.9 438 249 A E H X 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0.814 110.9 52.1 -80.3 -32.3 68.1 78.4 36.2 502 83 B L H X S+ 0 0 2 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.858 107.3 55.3 -68.2 -35.4 68.2 75.9 39.0 503 84 B Q H X S+ 0 0 29 -4,-1.7 4,-1.9 -5,-0.3 -2,-0.2 0.912 106.4 50.3 -59.4 -45.1 65.9 78.1 41.0 504 85 B Q H X S+ 0 0 96 -4,-1.3 4,-1.4 2,-0.2 -2,-0.2 0.892 108.2 51.7 -63.8 -42.8 63.4 78.1 38.1 505 86 B Q H ><>S+ 0 0 40 -4,-1.8 5,-1.6 1,-0.2 3,-0.5 0.932 110.3 49.1 -59.3 -45.9 63.4 74.3 37.9 506 87 B I H ><5S+ 0 0 6 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.860 108.8 54.6 -60.2 -36.2 62.7 74.1 41.6 507 88 B E H 3<5S+ 0 0 68 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.755 99.6 59.9 -70.2 -26.9 59.9 76.6 41.2 508 89 B Q T <<5S- 0 0 140 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.560 122.8-103.5 -78.0 -8.3 58.2 74.5 38.5 509 90 B G T < 5 + 0 0 56 -3,-1.0 -3,-0.2 -4,-0.4 -2,-0.1 0.453 66.0 160.5 97.5 3.3 57.9 71.7 41.0 510 91 B A < - 0 0 26 -5,-1.6 2,-0.8 -6,-0.2 -1,-0.2 -0.188 48.1-100.6 -56.1 150.4 60.8 69.7 39.5 511 92 B P + 0 0 95 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.669 58.7 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95.3 36.4 -57.9 -40.4 69.7 86.2 45.5 522 103 B Q H > S+ 0 0 26 1,-0.2 4,-1.8 2,-0.2 3,-0.3 0.879 112.0 57.0 -81.1 -40.8 68.0 82.9 44.4 523 104 B X H > S+ 0 0 3 -4,-0.4 4,-0.7 1,-0.2 -1,-0.2 0.479 102.9 58.8 -74.0 -2.8 67.7 81.3 47.9 524 105 B K H X S+ 0 0 155 -4,-0.6 4,-1.7 -3,-0.2 -1,-0.2 0.832 104.5 47.6 -88.8 -42.1 65.7 84.4 49.0 525 106 B V H X S+ 0 0 47 -4,-0.8 4,-2.1 -3,-0.3 -2,-0.2 0.907 115.9 44.8 -64.0 -44.4 63.0 84.0 46.4 526 107 B L H <>S+ 0 0 0 -4,-1.8 5,-2.3 2,-0.2 6,-0.5 0.884 110.9 52.3 -68.4 -41.7 62.6 80.2 47.1 527 108 B D H ><5S+ 0 0 49 -4,-0.7 3,-0.7 1,-0.2 -1,-0.2 0.854 112.9 46.3 -65.6 -34.4 62.6 80.7 50.9 528 109 B E H 3<5S+ 0 0 127 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.900 107.8 56.4 -69.1 -43.3 59.9 83.3 50.5 529 110 B E T 3<5S- 0 0 75 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.298 113.3-119.0 -76.3 10.6 57.9 81.0 48.2 530 111 B K T < 5S+ 0 0 155 -3,-0.7 -3,-0.2 1,-0.1 -2,-0.1 0.766 78.7 124.8 59.8 31.4 57.9 78.3 50.8 531 112 B L < + 0 0 50 -5,-2.3 125,-2.2 -6,-0.1 126,-0.4 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