==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-FEB-07 2OZW . COMPND 2 MOLECULE: 14 KDA PHOSPHOHISTIDINE PHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.GONG,G.CUI,C.JIN,B.XIA . 125 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7507.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 76 60.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 25 20.0 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 . 1 0.8 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 . 4 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 20.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.8 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 0 0 0 1 0 1 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 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 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 1 A M 0 0 204 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.1 -14.5 -7.6 21.1 2 2 A A - 0 0 86 65,-0.1 2,-0.4 2,-0.0 30,-0.1 -0.927 360.0-144.9-145.5 164.6 -12.3 -9.1 18.3 3 3 A V - 0 0 85 -2,-0.3 65,-0.1 28,-0.1 64,-0.1 -0.983 13.9-146.6-138.7 120.5 -8.5 -9.2 17.9 4 4 A A - 0 0 20 63,-0.4 2,-0.3 -2,-0.4 3,-0.0 -0.187 5.9-153.9 -68.5 174.6 -6.8 -8.9 14.5 5 5 A D >> - 0 0 82 25,-0.1 3,-1.8 30,-0.0 4,-1.0 -0.955 30.8-110.9-148.7 149.9 -3.6 -10.7 13.4 6 6 A L T 34 S+ 0 0 11 -2,-0.3 3,-0.1 1,-0.3 36,-0.1 0.768 117.2 57.7 -60.2 -26.9 -1.2 -9.4 10.7 7 7 A A T 34 S+ 0 0 86 1,-0.2 -1,-0.3 34,-0.0 4,-0.1 0.763 103.4 53.9 -69.6 -28.1 -2.1 -12.4 8.4 8 8 A L T <4 S+ 0 0 131 -3,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.761 86.0 95.9 -79.3 -28.1 -5.8 -11.4 8.5 9 9 A I S < S- 0 0 4 -4,-1.0 3,-0.0 -3,-0.1 55,-0.0 -0.504 93.0-102.4 -64.9 128.0 -5.1 -7.8 7.4 10 10 A P - 0 0 71 0, 0.0 3,-0.2 0, 0.0 34,-0.1 -0.257 27.5-151.2 -47.2 130.3 -5.6 -7.4 3.6 11 11 A D S S+ 0 0 57 1,-0.3 33,-1.7 32,-0.1 2,-0.4 0.912 81.4 12.0 -81.7 -37.6 -2.1 -7.4 2.0 12 12 A V E +a 44 0A 2 31,-0.2 -1,-0.3 96,-0.1 2,-0.3 -0.995 67.6 162.5-134.7 135.1 -3.1 -5.3 -1.0 13 13 A D E +a 45 0A 77 31,-1.7 33,-0.6 -2,-0.4 2,-0.3 -0.882 16.0 149.5-152.9 123.5 -6.4 -3.4 -1.3 14 14 A I E -a 46 0A 25 -2,-0.3 2,-0.5 31,-0.2 33,-0.2 -0.946 42.2-136.6-148.6 159.3 -6.8 -0.6 -3.9 15 15 A D E +a 47 0A 95 31,-1.5 33,-0.9 -2,-0.3 2,-0.4 -0.937 38.6 178.9-126.4 102.1 -9.5 1.0 -6.1 16 16 A S + 0 0 47 -2,-0.5 64,-0.1 31,-0.1 -2,-0.1 -0.915 30.0 137.4-116.8 131.9 -7.8 1.4 -9.5 17 17 A D S S- 0 0 131 -2,-0.4 2,-0.3 0, 0.0 -1,-0.1 -0.089 82.0 -29.6-159.0 40.1 -9.1 2.8 -12.8 18 18 A G S S- 0 0 12 2,-0.1 63,-0.5 61,-0.0 2,-0.4 -0.914 109.5 -11.6 155.5-119.5 -6.2 5.1 -14.1 19 19 A V S S+ 0 0 65 -2,-0.3 2,-0.3 61,-0.2 61,-0.2 -0.988 70.3 143.9-124.0 122.8 -3.5 7.1 -12.3 20 20 A F E -B 79 0A 12 59,-1.9 59,-2.6 -2,-0.4 28,-0.2 -0.977 46.1 -93.7-161.1 156.2 -3.9 7.6 -8.5 21 21 A K E -B 78 0A 67 29,-0.6 26,-0.8 26,-0.4 2,-0.3 -0.384 35.9-177.9 -81.8 155.8 -1.7 7.8 -5.4 22 22 A Y E -BC 77 46A 0 55,-2.6 55,-2.2 24,-0.2 2,-0.3 -0.946 11.3-149.1-144.5 160.4 -0.7 4.9 -3.1 23 23 A V E -BC 76 45A 0 22,-2.8 22,-1.9 -2,-0.3 2,-0.5 -0.968 12.9-136.7-132.9 152.3 1.3 4.5 0.2 24 24 A L E -BC 75 44A 0 51,-1.8 50,-2.5 -2,-0.3 51,-1.0 -0.941 28.5-169.1-103.4 123.7 3.4 1.6 1.6 25 25 A I E -BC 73 43A 0 18,-2.4 18,-2.5 -2,-0.5 2,-0.3 -0.980 15.4-145.2-125.6 121.2 2.6 1.2 5.3 26 26 A R E -BC 72 42A 91 46,-2.9 46,-2.0 -2,-0.5 2,-0.3 -0.669 20.4-163.5 -76.6 143.5 4.5 -0.9 7.7 27 27 A V E -BC 71 41A 0 14,-3.0 14,-2.6 -2,-0.3 2,-0.3 -0.934 1.1-157.3-133.7 142.5 2.2 -2.5 10.4 28 28 A H E -BC 70 40A 47 42,-2.2 2,-1.4 -2,-0.3 42,-0.9 -0.916 35.1 -89.8-127.8 152.0 3.3 -4.0 13.7 29 29 A S S S+ 0 0 18 10,-2.7 11,-0.0 -2,-0.3 -24,-0.0 -0.467 77.9 120.1 -63.7 90.7 1.7 -6.6 16.1 30 30 A A > + 0 0 26 -2,-1.4 3,-2.2 40,-0.1 -1,-0.2 0.118 28.2 153.3-136.3 19.2 -0.3 -4.3 18.4 31 31 A P G >> S+ 0 0 3 0, 0.0 3,-2.4 0, 0.0 4,-2.2 -0.179 80.4 7.6 -46.7 147.3 -3.9 -5.5 17.9 32 32 A R G 34 S- 0 0 121 35,-2.1 36,-0.2 1,-0.3 33,-0.0 0.533 115.8 -93.9 52.1 10.3 -6.1 -4.8 21.0 33 33 A S G <4 S+ 0 0 107 -3,-2.2 -1,-0.3 34,-0.1 35,-0.1 0.792 125.4 65.5 52.1 29.1 -3.0 -2.9 22.3 34 34 A G T <4 + 0 0 61 -3,-2.4 -2,-0.2 -4,-0.1 -1,-0.1 0.358 56.3 136.7-164.2 3.0 -2.2 -6.3 23.9 35 35 A A < - 0 0 27 -4,-2.2 -30,-0.0 1,-0.1 -3,-0.0 -0.423 52.6-136.0 -56.1 137.4 -1.6 -9.0 21.3 36 36 A P S S+ 0 0 142 0, 0.0 -1,-0.1 0, 0.0 -7,-0.0 0.690 75.9 96.2 -76.2 -19.9 1.4 -11.1 22.6 37 37 A A - 0 0 38 1,-0.1 -9,-0.0 -9,-0.0 -2,-0.0 -0.251 52.3-168.6 -63.4 159.4 3.1 -11.2 19.1 38 38 A A + 0 0 93 2,-0.1 -1,-0.1 -8,-0.0 2,-0.1 -0.211 42.3 128.6-142.9 35.4 5.8 -8.6 18.1 39 39 A E - 0 0 133 -11,-0.0 -10,-2.7 1,-0.0 2,-0.3 -0.291 45.5-140.7 -79.6 177.2 5.9 -9.3 14.3 40 40 A S E + C 0 28A 64 -12,-0.3 2,-0.3 -2,-0.1 -12,-0.2 -0.952 18.0 177.0-140.3 158.6 5.7 -6.7 11.5 41 41 A K E - C 0 27A 25 -14,-2.6 -14,-3.0 -2,-0.3 2,-0.3 -0.905 20.6-129.8-151.0 165.4 4.0 -6.8 8.1 42 42 A E E - C 0 26A 52 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.969 16.1-161.9-128.7 147.9 3.5 -4.3 5.2 43 43 A I E - C 0 25A 0 -18,-2.5 -18,-2.4 -2,-0.3 2,-0.5 -0.918 12.1-142.1-127.1 154.4 0.3 -3.2 3.3 44 44 A V E +aC 12 24A 0 -33,-1.7 -31,-1.7 -2,-0.3 2,-0.3 -0.982 27.2 169.2-117.7 119.3 -0.3 -1.5 0.0 45 45 A R E +aC 13 23A 14 -22,-1.9 -22,-2.8 -2,-0.5 2,-0.2 -0.978 6.3 148.0-129.5 145.3 -3.2 1.0 -0.1 46 46 A G E +aC 14 22A 0 -33,-0.6 -31,-1.5 -2,-0.3 2,-0.3 -0.800 11.0 171.0-179.0 134.4 -4.1 3.5 -2.8 47 47 A Y E > -a 15 0A 28 -26,-0.8 3,-1.3 -2,-0.2 -26,-0.4 -0.992 44.1-115.4-151.9 150.2 -7.3 5.0 -4.1 48 48 A K T 3 S+ 0 0 131 -33,-0.9 -27,-0.1 -2,-0.3 -1,-0.1 0.778 113.6 62.7 -60.7 -27.6 -8.6 7.7 -6.5 49 49 A W T 3 S+ 0 0 110 1,-0.2 2,-1.7 -34,-0.1 -1,-0.3 0.784 84.0 81.5 -69.7 -26.2 -10.1 9.5 -3.5 50 50 A A < + 0 0 1 -3,-1.3 -29,-0.6 -29,-0.2 -1,-0.2 -0.586 52.3 169.1 -82.0 82.3 -6.6 10.0 -1.9 51 51 A E S S+ 0 0 137 -2,-1.7 2,-0.3 -31,-0.1 -1,-0.2 0.611 72.5 35.7 -66.3 -12.4 -5.6 13.1 -3.9 52 52 A Y S >> S- 0 0 143 -3,-0.1 3,-0.9 -31,-0.1 4,-0.8 -0.962 84.5-123.7-142.1 152.0 -2.7 13.4 -1.4 53 53 A H H 3> S+ 0 0 16 -2,-0.3 4,-2.2 1,-0.3 3,-0.3 0.856 108.7 64.0 -73.9 -32.9 -0.6 10.7 0.3 54 54 A A H 3> S+ 0 0 41 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.775 94.7 64.1 -55.1 -28.4 -1.4 12.0 3.8 55 55 A D H <> S+ 0 0 47 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.953 107.8 37.7 -66.4 -48.7 -5.1 11.2 3.1 56 56 A I H X S+ 0 0 0 -4,-0.8 4,-3.1 -3,-0.3 5,-0.4 0.912 116.0 53.5 -67.9 -42.8 -4.5 7.4 2.8 57 57 A Y H X S+ 0 0 48 -4,-2.2 4,-2.2 1,-0.2 5,-0.4 0.946 112.8 43.8 -61.5 -44.6 -1.9 7.4 5.7 58 58 A D H X S+ 0 0 129 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.941 119.7 41.9 -63.0 -48.6 -4.4 9.2 8.1 59 59 A K H X S+ 0 0 117 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.948 119.6 41.8 -62.4 -52.9 -7.3 7.0 7.1 60 60 A V H X S+ 0 0 10 -4,-3.1 4,-3.0 2,-0.2 -3,-0.2 0.943 116.6 45.0 -70.9 -49.6 -5.5 3.6 6.9 61 61 A S H X S+ 0 0 8 -4,-2.2 4,-2.7 -5,-0.4 -1,-0.2 0.806 110.5 57.8 -68.3 -23.4 -3.4 4.0 10.1 62 62 A G H X S+ 0 0 27 -4,-1.5 4,-2.0 -5,-0.4 -2,-0.2 0.955 110.5 42.7 -62.6 -48.8 -6.5 5.3 11.8 63 63 A D H X S+ 0 0 74 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.939 114.0 51.3 -62.3 -45.8 -8.2 2.0 10.9 64 64 A M H X>S+ 0 0 5 -4,-3.0 4,-1.9 1,-0.2 5,-1.1 0.935 112.0 46.3 -56.0 -48.2 -5.1 -0.0 11.8 65 65 A Q H <5S+ 0 0 116 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.799 107.1 57.7 -69.8 -27.6 -5.0 1.8 15.2 66 66 A K H <5S+ 0 0 172 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.885 110.8 42.9 -66.6 -36.5 -8.8 1.1 15.7 67 67 A Q H <5S- 0 0 69 -4,-2.1 -35,-2.1 -3,-0.2 -63,-0.4 0.817 128.3-110.8 -70.4 -30.9 -7.9 -2.6 15.3 68 68 A G T <5S+ 0 0 12 -4,-1.9 -3,-0.2 1,-0.4 -4,-0.1 -0.093 71.5 138.1 129.6 -26.6 -4.9 -1.8 17.6 69 69 A C < - 0 0 0 -5,-1.1 -1,-0.4 -6,-0.1 2,-0.3 -0.058 46.9-135.9 -51.1 142.4 -2.0 -2.1 15.1 70 70 A D E -B 28 0A 85 -42,-0.9 -42,-2.2 -6,-0.1 2,-0.3 -0.779 30.4-175.3-102.0 146.7 0.8 0.5 15.1 71 71 A C E -B 27 0A 13 -2,-0.3 2,-0.3 -44,-0.2 -44,-0.2 -0.911 27.2-169.7-143.1 163.3 2.1 1.8 11.8 72 72 A E E -B 26 0A 100 -46,-2.0 -46,-2.9 -2,-0.3 2,-0.3 -0.931 30.8-124.8-150.6 128.9 4.5 3.9 9.8 73 73 A C E -B 25 0A 12 -2,-0.3 -48,-0.3 -48,-0.3 3,-0.1 -0.629 12.3-155.1 -66.9 131.6 4.3 4.8 6.1 74 74 A L E - 0 0 50 -50,-2.5 2,-0.3 1,-0.4 -1,-0.2 0.721 65.7 -69.1 -74.8 -21.5 7.6 3.7 4.5 75 75 A G E -B 24 0A 0 -51,-1.0 -51,-1.8 25,-0.1 -1,-0.4 -0.937 52.6 -98.6 162.5-168.3 6.7 6.4 1.8 76 76 A G E +Bd 23 99A 0 22,-2.6 24,-1.3 -2,-0.3 18,-0.6 -0.839 35.1 151.3-133.3 172.8 4.3 7.2 -1.0 77 77 A G E -B 22 0A 1 -55,-2.2 -55,-2.6 16,-0.3 2,-0.3 -0.883 38.9 -95.0-171.6-164.0 4.1 6.9 -4.8 78 78 A R E -BE 21 91A 89 13,-3.0 13,-1.8 -57,-0.3 2,-0.4 -0.967 19.0-138.6-135.5 154.8 1.4 6.5 -7.5 79 79 A I E +BE 20 90A 4 -59,-2.6 -59,-1.9 -2,-0.3 2,-0.3 -0.932 27.5 166.5-110.4 135.0 0.1 3.5 -9.3 80 80 A S E + E 0 89A 8 9,-2.2 9,-3.0 -2,-0.4 -61,-0.2 -0.939 21.3 179.8-139.6 158.9 -0.7 3.7 -13.1 81 81 A H + 0 0 66 -63,-0.5 -62,-0.1 -2,-0.3 7,-0.1 0.024 52.8 105.8-148.5 26.4 -1.4 1.1 -15.7 82 82 A Q + 0 0 128 -64,-0.1 3,-0.4 7,-0.1 -2,-0.0 0.907 41.0 99.9 -73.1 -96.7 -1.9 3.2 -18.9 83 83 A S S S- 0 0 83 1,-0.2 3,-0.1 3,-0.1 -2,-0.1 0.017 96.6 -83.1 42.4-151.0 1.1 3.0 -21.3 84 84 A Q S S+ 0 0 183 1,-0.1 2,-0.4 3,-0.0 -1,-0.2 -0.048 118.1 70.4-127.1 21.1 0.8 0.7 -24.3 85 85 A D S S- 0 0 90 -3,-0.4 -1,-0.1 2,-0.2 0, 0.0 -0.978 80.2-141.3-143.2 118.4 1.8 -2.3 -22.1 86 86 A K + 0 0 149 -2,-0.4 31,-0.1 -3,-0.1 2,-0.1 0.429 59.3 128.8 -74.3 -0.3 -0.8 -3.4 -19.5 87 87 A K - 0 0 64 29,-0.1 31,-0.3 1,-0.1 -2,-0.2 -0.383 66.1-121.2 -50.5 121.5 2.0 -4.1 -16.9 88 88 A I E - f 0 118A 17 29,-2.1 31,-2.3 -2,-0.1 2,-0.3 -0.433 32.8-152.1 -66.2 149.3 0.8 -2.2 -13.8 89 89 A H E -Ef 80 119A 51 -9,-3.0 -9,-2.2 29,-0.2 2,-0.4 -0.975 14.8-164.0-136.2 144.9 3.5 0.4 -12.7 90 90 A V E +Ef 79 120A 0 29,-1.5 31,-1.0 -2,-0.3 2,-0.3 -0.988 33.6 118.3-133.8 130.4 4.5 1.9 -9.4 91 91 A Y E +E 78 0A 37 -13,-1.8 -13,-3.0 -2,-0.4 31,-0.2 -0.931 25.5 72.8-171.3-175.5 6.7 5.1 -9.1 92 92 A G - 0 0 2 29,-0.3 2,-0.3 32,-0.3 8,-0.2 -0.357 60.2-108.7 85.5-166.5 6.9 8.7 -7.9 93 93 A Y - 0 0 102 6,-0.2 -16,-0.3 -16,-0.1 2,-0.3 -0.981 10.8-115.9-157.7 161.1 7.1 10.0 -4.3 94 94 A S B > -G 98 0B 4 4,-1.6 4,-0.9 -18,-0.6 -18,-0.1 -0.688 18.2-146.7 -87.7 154.5 5.3 11.8 -1.5 95 95 A M T 4 S+ 0 0 184 -2,-0.3 -1,-0.1 2,-0.2 0, 0.0 0.810 100.4 45.0 -92.3 -32.4 6.6 15.2 -0.4 96 96 A A T 4 S+ 0 0 72 1,-0.1 -1,-0.1 2,-0.1 -2,-0.0 0.773 134.9 17.0 -74.2 -24.3 5.7 14.7 3.3 97 97 A Y T 4 S- 0 0 93 1,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.440 98.0-135.3-133.9 -4.9 7.0 11.1 3.3 98 98 A G B < -G 94 0B 21 -4,-0.9 -22,-2.6 -23,-0.2 -4,-1.6 -0.135 50.9 -26.0 77.4-177.2 9.3 10.6 0.3 99 99 A P B -d 76 0A 68 0, 0.0 -22,-0.2 0, 0.0 -6,-0.2 -0.520 63.2-134.5 -69.6 138.6 9.5 7.6 -2.1 100 100 A A - 0 0 3 -24,-1.3 2,-1.7 -8,-0.2 3,-0.1 -0.338 34.9 -90.3 -76.4 169.6 8.3 4.2 -0.9 101 101 A Q >> - 0 0 127 1,-0.2 3,-2.1 -2,-0.1 4,-1.0 -0.646 46.2-174.1 -79.5 80.9 10.2 0.9 -1.4 102 102 A H H 3> S+ 0 0 1 -2,-1.7 4,-2.4 1,-0.3 -1,-0.2 0.709 75.2 74.1 -56.1 -20.1 8.3 0.3 -4.7 103 103 A A H 3> S+ 0 0 40 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.866 95.9 47.9 -54.2 -44.3 10.0 -3.1 -4.7 104 104 A I H <> S+ 0 0 46 -3,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.937 110.5 53.1 -66.3 -44.7 7.7 -4.3 -1.9 105 105 A S H X S+ 0 0 0 -4,-1.0 4,-3.0 1,-0.2 5,-0.2 0.913 108.6 47.8 -57.4 -49.4 4.6 -2.9 -3.8 106 106 A T H X S+ 0 0 4 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.945 111.5 48.5 -64.5 -46.7 5.4 -4.8 -7.1 107 107 A E H X S+ 0 0 119 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.910 116.8 44.1 -60.9 -40.1 6.0 -8.2 -5.4 108 108 A K H X S+ 0 0 33 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.936 114.9 46.7 -68.4 -47.0 2.8 -7.8 -3.4 109 109 A I H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.911 111.9 52.2 -66.6 -38.5 0.7 -6.5 -6.4 110 110 A K H < S+ 0 0 69 -4,-3.1 -1,-0.2 -5,-0.2 6,-0.2 0.940 111.4 47.1 -57.7 -47.8 2.1 -9.3 -8.6 111 111 A A H < S+ 0 0 81 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.851 113.2 48.8 -63.6 -35.8 1.1 -11.9 -6.0 112 112 A K H < S+ 0 0 102 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.863 125.4 28.2 -70.0 -36.3 -2.4 -10.3 -5.7 113 113 A Y >< + 0 0 109 -4,-2.4 3,-1.9 -5,-0.1 -1,-0.2 -0.640 65.7 163.4-128.4 70.0 -2.9 -10.3 -9.5 114 114 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.655 73.3 70.2 -68.3 -14.8 -0.9 -13.2 -11.0 115 115 A D T 3 S+ 0 0 146 -3,-0.1 2,-0.2 -5,-0.0 -5,-0.1 0.699 109.0 36.7 -67.7 -20.9 -2.9 -12.9 -14.2 116 116 A Y S < S- 0 0 126 -3,-1.9 2,-0.3 -6,-0.2 -29,-0.1 -0.471 80.9-128.6-116.2-175.7 -1.0 -9.6 -14.8 117 117 A E - 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