==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 21-FEB-11 3QSI . COMPND 2 MOLECULE: NIKR NICKEL-RESPONSIVE REGULATOR; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR J.M.GONZALEZ,E.POZHARSKI . 795 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33987.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 671 84.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 310 39.0 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 . 10 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.3 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 . 5 0.6 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 . 93 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 205 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 0 0 0 0 5 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 4 0 1 9 13 7 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 0 0 4 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 64 B K 0 0 62 0, 0.0 51,-0.4 0, 0.0 78,-0.1 0.000 360.0 360.0 360.0-171.2 23.7 -24.0 20.1 2 65 B I + 0 0 9 77,-0.2 76,-2.4 49,-0.2 2,-0.3 -0.166 360.0 157.4 -71.7 142.3 22.2 -20.8 21.6 3 66 B A E -AB 50 77A 2 47,-2.4 47,-2.5 74,-0.2 2,-0.4 -0.978 30.8-138.3-156.6 161.2 19.4 -18.7 20.1 4 67 B V E -AB 49 76A 0 72,-2.5 72,-3.0 -2,-0.3 2,-0.6 -0.995 9.8-157.9-129.6 129.8 16.6 -16.1 20.7 5 68 B L E -AB 48 75A 2 43,-2.8 43,-2.7 -2,-0.4 2,-0.7 -0.924 10.4-155.9-106.6 113.7 13.1 -16.2 19.1 6 69 B V E -AB 47 74A 3 68,-1.9 68,-1.3 -2,-0.6 2,-0.4 -0.833 16.4-173.3 -92.6 115.8 11.5 -12.8 19.1 7 70 B V E -AB 46 73A 0 39,-3.2 39,-3.2 -2,-0.7 2,-0.5 -0.887 16.7-168.8-111.0 134.2 7.7 -13.2 18.9 8 71 B I E +AB 45 72A 10 64,-2.5 63,-1.6 -2,-0.4 64,-1.3 -0.989 24.2 168.3-112.7 124.0 5.0 -10.5 18.5 9 72 B Y E -AB 44 70A 7 35,-2.3 35,-2.5 -2,-0.5 61,-0.3 -0.767 40.3 -96.7-132.5 177.7 1.5 -11.8 19.2 10 73 B D - 0 0 35 59,-1.5 -1,-0.1 -2,-0.2 59,-0.1 0.979 24.0-160.0 -65.3 -78.6 -2.0 -10.5 19.7 11 74 B H S S+ 0 0 35 2,-0.2 -1,-0.1 32,-0.1 32,-0.1 -0.347 89.2 65.2 119.7 -49.5 -3.0 -10.3 23.4 12 75 B H S S+ 0 0 120 30,-0.5 2,-0.1 57,-0.1 31,-0.1 0.706 82.0 97.4 -73.3 -23.5 -6.7 -10.3 22.7 13 76 B Q S S- 0 0 48 56,-0.1 3,-0.4 1,-0.1 2,-0.3 -0.480 74.0-134.9 -70.8 140.4 -6.3 -13.8 21.4 14 77 B R S S+ 0 0 127 1,-0.2 -2,-0.1 -2,-0.1 -1,-0.1 -0.703 75.0 10.4-109.0 152.7 -7.2 -16.4 24.0 15 78 B E S > S+ 0 0 64 -2,-0.3 4,-1.6 245,-0.1 -1,-0.2 0.634 92.3 116.2 55.6 18.0 -5.5 -19.5 25.1 16 79 B L H > S+ 0 0 1 -3,-0.4 4,-2.3 2,-0.2 5,-0.1 0.914 74.0 45.9 -79.0 -42.7 -2.5 -18.4 23.0 17 80 B N H > S+ 0 0 20 -4,-0.3 4,-2.7 2,-0.2 5,-0.2 0.917 112.8 51.7 -61.9 -45.7 -0.1 -18.0 25.9 18 81 B Q H > S+ 0 0 3 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.888 111.3 47.2 -54.9 -46.3 -1.2 -21.4 27.2 19 82 B R H X S+ 0 0 103 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.831 112.1 50.0 -67.1 -35.5 -0.6 -22.9 23.7 20 83 B M H X S+ 0 0 1 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.978 111.8 46.8 -66.2 -52.8 2.9 -21.2 23.5 21 84 B I H X S+ 0 0 7 -4,-2.7 4,-2.3 1,-0.2 5,-0.3 0.924 111.1 54.1 -52.3 -46.8 3.9 -22.5 26.9 22 85 B D H X S+ 0 0 58 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.944 107.8 49.8 -52.0 -49.7 2.6 -25.9 25.9 23 86 B I H X S+ 0 0 22 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.873 110.8 49.3 -57.8 -39.8 4.7 -26.0 22.8 24 87 B Q H < S+ 0 0 5 -4,-1.9 7,-0.3 2,-0.3 -1,-0.2 0.906 109.6 47.7 -75.9 -42.7 7.9 -25.0 24.7 25 88 B H H < S+ 0 0 30 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.938 117.4 48.1 -61.4 -38.9 7.7 -27.6 27.4 26 89 B A H < S+ 0 0 78 -4,-2.2 -2,-0.3 -5,-0.3 -1,-0.2 0.891 92.2 100.7 -62.5 -44.5 7.0 -30.0 24.5 27 90 B S S < S- 0 0 25 -4,-2.8 4,-0.2 -5,-0.2 30,-0.1 -0.010 71.8-137.0 -51.2 145.5 9.9 -28.8 22.4 28 91 B G S S+ 0 0 59 28,-0.1 -1,-0.1 2,-0.1 29,-0.1 0.720 84.4 90.4 -71.6 -25.4 13.1 -30.8 22.2 29 92 B T S S- 0 0 7 27,-0.3 2,-0.7 23,-0.1 23,-0.2 -0.283 88.1-117.7 -60.4 159.6 15.0 -27.5 22.5 30 93 B H E -C 51 0A 115 21,-2.8 21,-2.4 0, 0.0 2,-1.0 -0.920 24.5-153.6-101.1 106.1 15.8 -26.4 26.0 31 94 B V E -C 50 0A 8 -2,-0.7 252,-0.5 -7,-0.3 19,-0.3 -0.707 9.1-170.5 -88.0 105.8 14.0 -23.1 26.6 32 95 B L E - 0 0 33 17,-1.1 2,-0.3 -2,-1.0 -1,-0.2 0.931 60.4 -37.8 -62.5 -50.8 16.0 -21.3 29.2 33 96 B C E -C 49 0A 0 16,-1.4 16,-2.7 249,-0.1 2,-0.4 -0.974 46.6-140.1-168.9 161.0 13.5 -18.5 29.8 34 97 B T E -CD 48 281A 2 247,-2.2 247,-3.1 -2,-0.3 2,-0.4 -0.998 11.2-162.4-132.6 135.8 11.0 -16.2 28.2 35 98 B T E -CD 47 280A 0 12,-1.6 12,-2.7 -2,-0.4 2,-0.4 -0.942 7.1-167.7-115.1 139.1 10.3 -12.5 28.9 36 99 B H E -CD 46 279A 16 243,-2.4 243,-2.2 -2,-0.4 2,-0.3 -0.980 5.7-179.5-124.8 138.5 7.1 -10.7 27.8 37 100 B I E -CD 45 278A 7 8,-2.6 8,-1.7 -2,-0.4 2,-0.7 -0.873 36.0-107.3-123.8 165.4 6.3 -7.0 27.8 38 101 B H E -C 44 0A 83 239,-0.8 6,-0.2 -2,-0.3 3,-0.1 -0.861 29.2-173.8 -91.6 116.0 3.2 -5.1 26.8 39 102 B M - 0 0 47 4,-1.7 2,-0.2 -2,-0.7 5,-0.2 0.955 65.3 -40.6 -74.1 -54.5 4.0 -3.4 23.5 40 103 B D S S- 0 0 80 3,-1.4 -1,-0.2 0, 0.0 0, 0.0 -0.680 80.3 -65.1-147.9-156.6 0.7 -1.4 23.3 41 104 B E S S+ 0 0 68 -2,-0.2 -2,-0.0 1,-0.2 3,-0.0 0.873 133.0 29.5 -66.5 -37.1 -3.0 -2.0 24.1 42 105 B H S S+ 0 0 111 -31,-0.1 -30,-0.5 -30,-0.0 2,-0.3 0.551 113.8 62.9-104.1 -11.6 -3.4 -4.6 21.3 43 106 B N - 0 0 26 -32,-0.1 -4,-1.7 -31,-0.1 -3,-1.4 -0.921 52.6-160.5-130.8 147.0 0.1 -6.2 21.0 44 107 B C E -AC 9 38A 2 -35,-2.5 -35,-2.3 -2,-0.3 2,-0.5 -0.961 7.5-152.7-126.4 139.6 2.6 -8.2 23.0 45 108 B L E -AC 8 37A 2 -8,-1.7 -8,-2.6 -2,-0.4 2,-0.4 -0.958 16.6-179.0-114.8 124.0 6.4 -8.7 22.6 46 109 B E E -AC 7 36A 2 -39,-3.2 -39,-3.2 -2,-0.5 2,-0.6 -0.994 12.5-160.4-130.4 131.3 7.9 -12.0 23.9 47 110 B T E -AC 6 35A 0 -12,-2.7 -12,-1.6 -2,-0.4 2,-0.5 -0.921 9.6-163.7-119.7 105.2 11.6 -12.9 23.7 48 111 B I E -AC 5 34A 0 -43,-2.7 -43,-2.8 -2,-0.6 2,-0.6 -0.815 2.3-161.0 -96.2 127.8 12.3 -16.6 24.0 49 112 B I E +AC 4 33A 0 -16,-2.7 -16,-1.4 -2,-0.5 -17,-1.1 -0.919 24.4 161.0-110.8 122.2 15.9 -17.8 24.8 50 113 B L E -AC 3 31A 2 -47,-2.5 -47,-2.4 -2,-0.6 2,-0.3 -0.905 30.5-143.8-141.6 158.5 16.6 -21.4 24.0 51 114 B Q E + C 0 30A 89 -21,-2.4 -21,-2.8 -2,-0.3 2,-0.3 -0.922 45.3 91.6-121.9 147.1 19.4 -23.9 23.4 52 115 B G - 0 0 22 -51,-0.4 2,-0.1 -2,-0.3 -23,-0.1 -0.912 67.3 -44.9 158.0-178.2 19.4 -26.8 20.9 53 116 B N > - 0 0 86 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.384 55.7-107.9 -80.0 160.1 20.1 -28.2 17.5 54 117 B S H > S+ 0 0 48 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.713 116.5 50.7 -67.2 -24.6 19.2 -26.3 14.3 55 118 B F H > S+ 0 0 41 2,-0.2 4,-3.0 3,-0.2 -1,-0.2 0.944 110.4 48.9 -73.1 -50.3 16.2 -28.6 13.4 56 119 B E H > S+ 0 0 75 2,-0.2 4,-2.2 1,-0.2 -27,-0.3 0.824 115.8 44.5 -58.4 -37.1 14.6 -28.4 16.9 57 120 B I H X S+ 0 0 2 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.962 112.7 49.8 -69.8 -55.7 14.9 -24.6 16.8 58 121 B Q H X S+ 0 0 32 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.888 113.9 48.1 -51.4 -41.1 13.7 -24.2 13.2 59 122 B R H X S+ 0 0 49 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.966 108.2 52.2 -64.7 -53.3 10.7 -26.5 14.2 60 123 B L H X S+ 0 0 4 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.805 109.9 52.3 -53.2 -32.2 9.9 -24.5 17.4 61 124 B Q H X S+ 0 0 51 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.962 110.0 45.1 -68.4 -50.7 9.9 -21.4 15.3 62 125 B L H X S+ 0 0 72 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.890 113.2 53.6 -62.6 -39.4 7.4 -22.7 12.6 63 126 B E H X S+ 0 0 112 -4,-2.7 4,-0.6 2,-0.2 -1,-0.2 0.912 114.5 38.3 -55.0 -53.0 5.2 -24.1 15.4 64 127 B I H >< S+ 0 0 0 -4,-1.8 3,-1.4 -5,-0.2 -2,-0.2 0.939 116.0 50.9 -69.5 -45.6 5.0 -20.8 17.3 65 128 B G H 3< S+ 0 0 31 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.773 105.1 60.4 -63.9 -27.8 4.7 -18.6 14.2 66 129 B G H 3< S+ 0 0 62 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.674 80.9 103.6 -69.7 -24.3 1.9 -21.0 13.0 67 130 B L S X< S- 0 0 30 -3,-1.4 3,-1.2 -4,-0.6 2,-0.4 -0.321 83.5-108.9 -61.3 143.5 -0.3 -20.2 16.0 68 131 B R T 3 S+ 0 0 197 1,-0.2 3,-0.1 -59,-0.0 -1,-0.1 -0.638 106.4 31.1 -80.0 127.0 -3.2 -17.8 15.2 69 132 B G T 3 S+ 0 0 18 -2,-0.4 -59,-1.5 1,-0.3 2,-0.9 0.041 85.9 116.4 107.2 -25.4 -2.6 -14.5 16.8 70 133 B V E < -B 9 0A 15 -3,-1.2 -1,-0.3 -61,-0.3 -61,-0.3 -0.712 41.8-178.0 -74.2 107.1 1.2 -14.8 16.5 71 134 B K E + 0 0 115 -63,-1.6 2,-0.3 -2,-0.9 -62,-0.2 0.692 62.9 4.9 -78.3 -18.8 1.8 -11.9 14.1 72 135 B F E -B 8 0A 64 -64,-1.3 -64,-2.5 -3,-0.1 -1,-0.3 -0.921 49.0-177.1-175.3 126.0 5.6 -12.4 13.8 73 136 B A E +B 7 0A 19 -2,-0.3 -66,-0.2 -66,-0.2 -8,-0.1 -0.568 16.0 175.6-140.4 78.0 8.3 -14.8 14.9 74 137 B K E -B 6 0A 26 -68,-1.3 -68,-1.9 -2,-0.2 2,-0.4 -0.362 16.9-144.8 -77.7 160.5 11.9 -13.9 13.9 75 138 B L E -B 5 0A 40 -70,-0.2 2,-0.4 -2,-0.1 -70,-0.2 -0.988 12.1-165.8-135.7 126.0 14.9 -15.9 15.0 76 139 B T E -B 4 0A 9 -72,-3.0 -72,-2.5 -2,-0.4 2,-0.4 -0.922 15.6-174.0-104.8 133.8 18.5 -15.0 16.0 77 140 B K E -B 3 0A 77 -2,-0.4 2,-0.4 -74,-0.2 -74,-0.2 -0.986 5.8-171.2-132.3 138.9 21.0 -17.8 16.2 78 141 B A + 0 0 14 -76,-2.4 -76,-0.1 -2,-0.4 77,-0.0 -0.988 7.1 176.4-131.2 137.0 24.7 -17.8 17.4 79 142 B S - 0 0 100 -2,-0.4 2,-0.3 1,-0.2 -77,-0.2 0.848 33.4-107.4-107.7 -65.9 27.3 -20.5 17.2 80 143 B S 0 0 119 -79,-0.1 -1,-0.2 0, 0.0 0, 0.0 -0.988 360.0 360.0-172.4 159.0 30.9 -19.8 18.3 81 144 B F 0 0 257 -2,-0.3 73,-0.0 401,-0.1 401,-0.0 -0.902 360.0 360.0-105.3 360.0 34.5 -19.1 19.0 82 !* 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 83 63 C S 0 0 121 0, 0.0 53,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 91.3 8.9 5.4 17.4 84 64 C K E -H 135 0B 101 51,-1.0 51,-1.7 50,-0.1 2,-0.4 -0.011 360.0-117.2 -82.3-179.9 9.2 1.6 16.8 85 65 C I E +HI 134 161B 12 76,-0.5 76,-2.1 49,-0.2 2,-0.3 -0.966 30.5 168.6-124.9 143.8 10.3 -1.3 18.9 86 66 C A E -HI 133 160B 2 47,-2.8 47,-3.3 -2,-0.4 2,-0.4 -0.998 27.4-132.7-150.6 153.4 13.3 -3.7 18.6 87 67 C V E -HI 132 159B 1 72,-1.6 72,-2.5 -2,-0.3 2,-0.5 -0.859 15.8-158.1-100.6 140.6 15.2 -6.4 20.4 88 68 C L E -HI 131 158B 0 43,-1.9 43,-2.3 -2,-0.4 2,-0.7 -0.976 5.0-159.9-121.1 114.9 19.0 -6.3 20.5 89 69 C V E +HI 130 157B 2 68,-2.6 68,-1.7 -2,-0.5 2,-0.4 -0.850 17.0 178.9 -97.6 115.1 20.7 -9.7 21.2 90 70 C V E -HI 129 156B 0 39,-2.9 39,-2.8 -2,-0.7 2,-0.5 -0.945 19.0-166.4-121.2 138.3 24.2 -9.3 22.5 91 71 C I E +HI 128 155B 16 64,-2.3 63,-2.0 -2,-0.4 64,-1.9 -0.991 28.0 156.4-116.2 132.4 26.9 -11.9 23.6 92 72 C Y E -HI 127 153B 0 35,-2.1 35,-3.2 -2,-0.5 2,-0.6 -0.956 46.8-104.7-148.9 164.2 29.8 -10.4 25.5 93 73 C D > - 0 0 24 59,-2.4 3,-1.1 -2,-0.3 33,-0.2 -0.851 22.7-158.8 -92.3 118.9 32.6 -11.2 27.9 94 74 C H T 3 S+ 0 0 1 -2,-0.6 6,-0.2 1,-0.3 -1,-0.1 0.680 86.4 70.6 -75.6 -14.7 31.7 -9.7 31.3 95 75 C H T 3 + 0 0 59 29,-0.1 2,-1.8 57,-0.1 -1,-0.3 0.688 69.6 94.4 -73.5 -22.4 35.4 -9.7 32.2 96 76 C Q S X> S- 0 0 70 -3,-1.1 3,-1.2 56,-0.1 4,-0.5 -0.606 79.4-148.5 -66.9 92.2 36.2 -6.9 29.8 97 77 C R T 34 S+ 0 0 114 -2,-1.8 -2,-0.1 1,-0.2 2,-0.1 -0.342 80.1 37.1 -68.0 157.9 35.8 -4.4 32.5 98 78 C E T 3> S+ 0 0 46 1,-0.0 4,-3.0 -2,-0.0 -1,-0.2 -0.293 98.0 92.7 85.9 -39.2 34.5 -1.1 31.3 99 79 C L H <> S+ 0 0 4 -3,-1.2 4,-2.4 1,-0.2 5,-0.2 0.914 82.8 43.6 -55.3 -58.7 32.2 -3.0 28.8 100 80 C N H X S+ 0 0 4 -4,-0.5 4,-2.0 1,-0.3 -1,-0.2 0.920 118.2 43.5 -58.2 -51.0 29.1 -3.4 30.8 101 81 C Q H > S+ 0 0 9 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.866 110.1 58.4 -61.5 -36.5 29.0 0.1 32.1 102 82 C R H X S+ 0 0 66 -4,-3.0 4,-3.0 2,-0.2 -1,-0.2 0.913 105.9 48.0 -61.6 -41.8 30.0 1.5 28.7 103 83 C M H X S+ 0 0 4 -4,-2.4 4,-3.2 2,-0.2 5,-0.3 0.947 108.1 54.7 -62.3 -44.8 26.9 -0.1 27.1 104 84 C I H X S+ 0 0 32 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.912 113.0 44.6 -53.9 -43.4 24.7 1.3 29.9 105 85 C D H X S+ 0 0 24 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.904 110.3 52.3 -66.9 -43.5 26.2 4.7 28.9 106 86 C I H X S+ 0 0 25 -4,-3.0 4,-3.2 1,-0.2 -2,-0.2 0.924 112.3 47.5 -60.5 -41.6 25.8 4.1 25.2 107 87 C Q H X>S+ 0 0 24 -4,-3.2 4,-0.6 2,-0.2 5,-0.5 0.745 110.3 50.1 -70.1 -31.4 22.1 3.2 25.7 108 88 C H H ><5S+ 0 0 93 -4,-1.5 3,-0.7 -5,-0.3 -1,-0.2 0.960 116.5 42.4 -68.8 -51.2 21.4 6.2 27.9 109 89 C A H 3<5S+ 0 0 84 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.974 98.3 80.4 -49.5 -57.5 23.0 8.5 25.3 110 90 C S H 3<5S- 0 0 6 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.590 89.8-135.5 -26.5 -46.7 21.2 6.6 22.5 111 91 C G T <<5S+ 0 0 53 -3,-0.7 2,-0.4 -4,-0.6 25,-0.4 0.701 74.2 113.2 75.2 18.8 17.9 8.3 22.9 112 92 C T < - 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