==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-MAY-09 3HBR . COMPND 2 MOLECULE: OXA-48; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR V.CALDERONE,S.MANGANI,M.BENVENUTI,G.M.ROSSOLINI,J.D.DOCQUIER . 960 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39470.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 688 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 175 18.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.8 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 . 59 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 118 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 271 28.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 2.7 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 5 2 6 0 0 0 6 6 8 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 3 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 . 8 2 4 4 0 0 4 0 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 0 0 0 0 0 0 0 2 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 25 A W 0 0 159 0, 0.0 2,-0.4 0, 0.0 30,-0.2 0.000 360.0 360.0 360.0 133.4 -8.4 29.1 17.9 2 26 A Q E -a 31 0A 122 28,-1.9 30,-1.8 2,-0.0 2,-0.5 -0.959 360.0-141.4-114.2 136.6 -8.0 30.0 14.2 3 27 A E E -a 32 0A 79 -2,-0.4 2,-0.4 28,-0.2 30,-0.2 -0.859 16.8-176.0 -93.4 128.9 -10.7 29.7 11.5 4 28 A N > + 0 0 55 28,-2.6 3,-1.6 -2,-0.5 4,-0.1 -0.788 8.5 177.1-124.8 90.7 -9.4 28.5 8.1 5 29 A K G > + 0 0 135 -2,-0.4 3,-2.2 1,-0.3 4,-0.2 0.613 69.4 81.9 -68.7 -14.6 -12.2 28.5 5.6 6 30 A S G > S+ 0 0 60 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.784 79.5 71.3 -60.3 -24.2 -9.9 27.5 2.7 7 31 A W G X> S+ 0 0 0 -3,-1.6 3,-1.6 1,-0.2 4,-0.6 0.740 77.0 79.8 -61.1 -21.2 -10.3 24.0 4.1 8 32 A N H X> S+ 0 0 53 -3,-2.2 4,-3.8 1,-0.3 3,-0.9 0.811 75.2 73.9 -58.4 -25.2 -13.9 24.1 2.7 9 33 A A H <> S+ 0 0 57 -3,-1.4 4,-1.9 1,-0.3 -1,-0.3 0.806 93.1 55.0 -53.7 -32.0 -12.5 23.3 -0.8 10 34 A H H <4 S+ 0 0 29 -3,-1.6 4,-0.4 -4,-0.3 -1,-0.3 0.791 113.4 39.5 -76.9 -29.4 -12.0 19.8 0.5 11 35 A F H X<>S+ 0 0 5 -3,-0.9 5,-2.0 -4,-0.6 3,-1.6 0.914 113.4 55.3 -78.0 -50.8 -15.7 19.5 1.5 12 36 A T H ><5S+ 0 0 101 -4,-3.8 3,-1.9 1,-0.3 -2,-0.2 0.811 94.1 70.4 -45.0 -43.0 -16.9 21.4 -1.6 13 37 A E T 3<5S+ 0 0 130 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.1 0.873 110.9 30.4 -40.9 -45.2 -15.1 18.9 -3.8 14 38 A H T < 5S- 0 0 82 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.055 111.9-108.3-110.4 21.2 -17.7 16.3 -2.8 15 39 A K T < 5S+ 0 0 204 -3,-1.9 2,-0.3 1,-0.2 -3,-0.2 0.899 75.3 147.0 44.6 42.7 -20.7 18.4 -2.3 16 40 A S < - 0 0 23 -5,-2.0 2,-0.4 -6,-0.1 -1,-0.2 -0.740 39.0-155.2-103.7 157.3 -20.1 17.6 1.4 17 41 A Q + 0 0 119 199,-0.3 199,-2.0 -2,-0.3 2,-0.3 -0.993 40.6 94.9-129.1 130.2 -20.8 19.9 4.5 18 42 A G E -B 215 0A 8 -2,-0.4 2,-0.4 197,-0.3 197,-0.3 -0.989 56.6 -85.4 172.7-167.8 -18.9 19.5 7.8 19 43 A V E -B 214 0A 0 195,-3.1 195,-1.9 -2,-0.3 2,-0.4 -0.965 13.8-166.4-128.9 138.6 -16.1 20.4 10.2 20 44 A V E -B 213 0A 0 -2,-0.4 13,-1.1 193,-0.2 2,-0.5 -1.000 13.1-170.2-114.0 128.1 -12.5 19.5 10.7 21 45 A V E -BC 212 32A 0 191,-2.3 191,-1.7 -2,-0.4 2,-0.4 -0.979 4.8-170.8-113.6 128.7 -11.0 20.6 14.0 22 46 A L E -BC 211 31A 0 9,-3.2 9,-2.2 -2,-0.5 2,-0.4 -0.938 8.3-161.4-117.4 148.4 -7.1 20.3 14.5 23 47 A W E -BC 210 30A 20 187,-2.4 187,-2.6 -2,-0.4 2,-0.7 -0.966 9.6-150.1-132.2 116.8 -5.1 20.8 17.7 24 48 A N E >> -BC 209 29A 19 5,-3.3 4,-2.0 -2,-0.4 5,-1.5 -0.741 9.9-163.3 -84.1 110.5 -1.3 21.4 17.6 25 49 A E T 45S+ 0 0 34 183,-2.2 -1,-0.2 -2,-0.7 184,-0.1 0.922 85.7 48.4 -67.8 -47.8 0.1 19.9 20.8 26 50 A N T 45S+ 0 0 94 182,-0.3 -1,-0.2 1,-0.2 183,-0.1 0.926 122.0 37.8 -52.9 -47.4 3.5 21.6 20.8 27 51 A K T 45S- 0 0 117 2,-0.2 -2,-0.2 1,-0.0 -1,-0.2 0.682 95.6-136.3 -84.2 -14.5 1.8 24.9 20.1 28 52 A Q T <5 + 0 0 133 -4,-2.0 2,-0.3 1,-0.2 -3,-0.2 0.983 64.2 129.0 50.0 54.1 -1.3 24.6 22.2 29 53 A Q E < - C 0 24A 103 -5,-1.5 -5,-3.3 2,-0.0 2,-0.3 -0.994 43.2-159.0-142.2 132.9 -3.2 26.0 19.2 30 54 A G E - C 0 23A 2 -2,-0.3 -28,-1.9 -7,-0.3 2,-0.3 -0.753 3.7-166.8-112.7 163.8 -6.2 24.8 17.3 31 55 A F E +aC 2 22A 28 -9,-2.2 -9,-3.2 -2,-0.3 2,-0.3 -0.983 9.4 169.2-147.5 147.3 -7.7 25.4 13.8 32 56 A T E -aC 3 21A 1 -30,-1.8 -28,-2.6 -2,-0.3 3,-0.3 -0.992 37.9-133.8-159.9 151.5 -11.0 24.7 12.1 33 57 A N S S+ 0 0 3 -13,-1.1 2,-0.3 -2,-0.3 -25,-0.1 0.697 103.7 28.5 -82.6 -12.1 -12.9 25.5 8.9 34 58 A N > - 0 0 54 -14,-0.3 4,-2.0 1,-0.1 -1,-0.3 -0.804 60.4-172.2-149.2 93.5 -16.1 26.3 10.9 35 59 A L H > S+ 0 0 68 -2,-0.3 4,-1.0 -3,-0.3 -1,-0.1 0.913 89.2 53.8 -54.5 -41.4 -15.8 27.6 14.4 36 60 A K H >4 S+ 0 0 149 1,-0.2 3,-1.0 2,-0.2 -1,-0.2 0.969 112.7 40.1 -59.9 -52.8 -19.6 27.3 14.9 37 61 A R H >4 S+ 0 0 12 1,-0.3 3,-1.6 2,-0.2 105,-0.5 0.814 104.7 68.5 -67.8 -29.4 -19.9 23.6 13.8 38 62 A A H 3< S+ 0 0 2 -4,-2.0 105,-1.9 1,-0.3 104,-0.4 0.830 107.8 39.9 -55.3 -31.7 -16.7 22.8 15.8 39 63 A N T << S+ 0 0 107 -4,-1.0 2,-0.4 -3,-1.0 -1,-0.3 0.271 89.7 107.1-106.0 11.1 -18.8 23.6 18.9 40 64 A Q < - 0 0 73 -3,-1.6 102,-0.5 -4,-0.1 2,-0.3 -0.747 65.2-132.4 -88.9 137.9 -22.1 22.0 17.9 41 65 A A E +N 141 0B 48 -2,-0.4 2,-0.3 100,-0.2 100,-0.3 -0.693 29.0 170.2 -96.3 146.0 -22.8 18.7 19.8 42 66 A F E -N 140 0B 20 98,-2.3 98,-2.6 -2,-0.3 0, 0.0 -0.897 46.3 -74.7-140.1 165.0 -24.0 15.5 18.1 43 67 A L - 0 0 7 -2,-0.3 96,-0.2 96,-0.2 145,-0.1 -0.391 38.3-140.1 -60.1 133.5 -24.5 11.8 19.1 44 68 A P > + 0 0 0 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.794 32.2 177.0 -68.8 -22.7 -21.1 10.2 19.4 45 69 A A G > S- 0 0 0 88,-2.2 3,-1.7 1,-0.3 4,-0.2 -0.254 71.2 -6.1 48.1-129.7 -22.3 7.0 17.8 46 70 A S G > S+ 0 0 11 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.646 121.1 77.9 -74.4 -7.9 -19.3 4.6 17.5 47 71 A T G X S+ 0 0 0 -3,-2.0 3,-1.8 1,-0.3 -1,-0.3 0.830 83.6 70.7 -64.2 -25.8 -16.8 7.2 18.6 48 72 A F G <> S+ 0 0 0 -3,-1.7 4,-2.7 1,-0.3 -1,-0.3 0.684 73.0 83.6 -62.6 -15.6 -18.1 6.3 22.0 49 73 A X H <> S+ 0 0 0 -3,-1.8 4,-2.0 2,-0.2 -1,-0.3 0.768 83.5 64.1 -56.8 -19.9 -16.4 2.8 21.7 50 74 A I H <> S+ 0 0 0 -3,-1.8 4,-1.8 -4,-0.2 -1,-0.2 0.991 110.8 31.4 -69.6 -62.2 -13.3 4.7 23.0 51 75 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.844 118.4 56.6 -64.5 -28.1 -14.7 5.6 26.4 52 76 A N H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.883 108.0 48.9 -64.0 -45.3 -16.9 2.3 26.5 53 77 A S H X S+ 0 0 0 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.869 110.6 50.2 -57.2 -40.4 -13.6 0.4 26.0 54 78 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.946 113.4 45.9 -67.4 -42.5 -11.9 2.3 28.8 55 79 A I H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 6,-0.3 0.927 113.3 47.9 -65.9 -47.3 -14.8 1.6 31.1 56 80 A A H <>S+ 0 0 0 -4,-2.7 6,-2.0 2,-0.2 5,-1.3 0.857 114.7 47.4 -62.8 -37.8 -15.1 -2.1 30.2 57 81 A L H ><5S+ 0 0 0 -4,-2.0 3,-1.4 4,-0.2 -2,-0.2 0.968 111.4 48.0 -69.2 -53.1 -11.3 -2.6 30.7 58 82 A D H 3<5S+ 0 0 45 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.802 114.2 47.9 -57.6 -32.4 -11.0 -0.7 34.0 59 83 A L T 3<5S- 0 0 39 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.466 112.6-116.2 -88.4 -4.2 -14.0 -2.7 35.5 60 84 A G T < 5S+ 0 0 25 -3,-1.4 -3,-0.2 -4,-0.4 3,-0.1 0.518 80.6 126.0 78.3 8.3 -12.8 -6.1 34.3 61 85 A V S - 0 0 21 -4,-0.1 3,-0.8 102,-0.0 23,-0.4 -0.873 67.9 -79.0-152.0-171.9 -7.6 -8.0 27.8 65 89 A E T 3 S+ 0 0 2 -2,-0.2 23,-0.8 1,-0.2 21,-0.1 0.440 123.4 56.8 -74.9 -1.2 -7.4 -7.3 24.0 66 90 A H T 3 S+ 0 0 66 20,-0.1 -1,-0.2 21,-0.1 2,-0.0 0.543 74.0 115.3-106.1 -18.6 -7.3 -11.1 23.4 67 91 A Q < - 0 0 64 -3,-0.8 2,-0.4 1,-0.1 20,-0.4 -0.349 63.9-131.9 -56.6 131.9 -10.5 -12.1 25.1 68 92 A V - 0 0 82 18,-0.1 2,-0.7 19,-0.1 18,-0.2 -0.798 12.3-158.8 -95.0 133.0 -12.9 -13.5 22.5 69 93 A F B -O 85 0C 33 16,-3.8 16,-2.2 -2,-0.4 3,-0.1 -0.945 27.2-135.8-108.1 102.8 -16.5 -12.4 22.5 70 94 A K - 0 0 169 -2,-0.7 14,-0.1 14,-0.2 2,-0.1 -0.335 21.6-102.6 -65.1 144.4 -18.2 -15.2 20.7 71 95 A W - 0 0 87 1,-0.1 13,-0.1 11,-0.1 -1,-0.1 -0.444 24.4-133.2 -63.6 141.3 -20.8 -14.3 18.0 72 96 A D - 0 0 77 2,-0.2 -1,-0.1 11,-0.1 3,-0.1 0.376 37.8-114.7 -83.5 1.7 -24.4 -14.8 19.3 73 97 A G S S+ 0 0 47 1,-0.2 2,-0.5 10,-0.0 -1,-0.1 0.282 79.5 120.3 84.7 -7.0 -25.5 -16.6 16.1 74 98 A Q - 0 0 113 1,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.787 62.4-130.6 -89.7 122.2 -27.9 -13.9 15.0 75 99 A T - 0 0 111 -2,-0.5 2,-0.3 -3,-0.1 4,-0.1 -0.561 27.2-167.5 -78.8 138.1 -27.0 -12.6 11.6 76 100 A R - 0 0 61 -2,-0.3 6,-0.1 2,-0.2 5,-0.1 -0.779 34.2 -96.8-123.5 166.8 -26.8 -8.9 11.2 77 101 A D S S+ 0 0 146 -2,-0.3 2,-0.6 4,-0.1 3,-0.1 0.801 104.1 65.9 -47.8 -48.5 -26.6 -6.4 8.4 78 102 A I S > S- 0 0 85 1,-0.1 3,-2.0 2,-0.0 4,-0.3 -0.755 75.4-146.6 -93.9 118.9 -22.9 -5.8 8.4 79 103 A A G > S+ 0 0 80 -2,-0.6 3,-1.7 1,-0.3 -1,-0.1 0.844 93.9 60.2 -57.5 -41.6 -21.0 -9.0 7.4 80 104 A T G 3 S+ 0 0 49 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.594 97.5 61.8 -61.7 -12.8 -17.9 -8.4 9.6 81 105 A W G < S+ 0 0 39 -3,-2.0 2,-0.5 1,-0.2 -1,-0.3 0.647 83.5 80.4 -84.4 -17.0 -20.2 -8.4 12.7 82 106 A N S < S+ 0 0 39 -3,-1.7 2,-0.3 -4,-0.3 -1,-0.2 -0.073 87.9 58.3 -87.3 36.2 -21.3 -12.1 12.2 83 107 A R S S- 0 0 83 -2,-0.5 -11,-0.1 -3,-0.3 2,-0.0 -0.864 96.6 -64.4-152.4 173.1 -18.2 -13.7 13.6 84 108 A D - 0 0 86 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.378 53.6-165.9 -70.4 149.2 -16.2 -13.9 16.8 85 109 A H B -O 69 0C 6 -16,-2.2 -16,-3.8 -2,-0.0 2,-0.2 -0.987 20.1-163.3-137.0 147.0 -14.4 -10.8 18.0 86 110 A N > - 0 0 29 -2,-0.3 4,-2.8 -18,-0.2 5,-0.3 -0.653 51.0 -88.5-105.0-178.3 -11.8 -9.5 20.4 87 111 A L H > S+ 0 0 0 -20,-0.4 4,-1.6 -23,-0.4 5,-0.2 0.858 125.2 54.4 -59.0 -37.3 -11.3 -5.8 21.5 88 112 A I H > S+ 0 0 36 -23,-0.8 4,-2.3 1,-0.2 -1,-0.2 0.985 117.3 33.0 -59.5 -57.6 -9.0 -5.1 18.5 89 113 A T H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.798 113.4 59.8 -75.2 -29.6 -11.4 -6.3 15.8 90 114 A A H <>S+ 0 0 0 -4,-2.8 5,-2.9 2,-0.2 -1,-0.2 0.867 113.2 41.2 -65.4 -37.4 -14.7 -5.2 17.7 91 115 A M H ><5S+ 0 0 4 -4,-1.6 3,-1.0 -5,-0.3 -2,-0.2 0.940 113.6 51.2 -66.7 -54.3 -13.2 -1.6 17.6 92 116 A K H 3<5S+ 0 0 80 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.813 121.0 34.7 -53.6 -38.2 -11.9 -1.9 14.0 93 117 A Y T 3<5S- 0 0 62 -4,-2.4 -1,-0.2 -5,-0.1 3,-0.2 0.331 106.2-125.1-103.4 7.9 -15.3 -3.1 12.7 94 118 A S T < 5 - 0 0 19 -3,-1.0 2,-1.9 1,-0.2 -3,-0.2 0.928 32.4-163.9 46.8 61.8 -17.4 -1.0 15.1 95 119 A V >>< - 0 0 2 -5,-2.9 4,-1.2 1,-0.2 3,-1.1 -0.527 9.8-173.7 -89.1 83.1 -19.1 -4.1 16.3 96 120 A V H 3> S+ 0 0 14 -2,-1.9 4,-2.4 1,-0.2 5,-0.2 0.818 76.8 57.6 -42.1 -50.6 -22.1 -2.7 18.0 97 121 A P H 3> S+ 0 0 19 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.854 106.0 52.5 -63.5 -27.3 -23.6 -5.9 19.5 98 122 A V H <> S+ 0 0 20 -3,-1.1 4,-1.4 2,-0.2 -2,-0.2 0.912 113.0 43.9 -61.7 -43.9 -20.3 -6.5 21.4 99 123 A Y H X S+ 0 0 0 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.775 105.2 59.9 -83.2 -28.3 -20.3 -3.1 22.9 100 124 A Q H X S+ 0 0 39 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.910 106.3 50.4 -58.5 -44.7 -23.9 -3.1 23.9 101 125 A E H X S+ 0 0 80 -4,-1.3 4,-2.4 -5,-0.2 -2,-0.2 0.861 107.6 52.7 -61.9 -40.0 -23.1 -6.2 26.0 102 126 A F H X S+ 0 0 5 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.963 110.5 48.3 -55.2 -51.7 -20.2 -4.3 27.6 103 127 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.875 110.7 49.5 -63.6 -40.3 -22.6 -1.5 28.5 104 128 A R H < S+ 0 0 125 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.865 113.7 47.8 -61.0 -38.6 -25.2 -3.9 29.9 105 129 A Q H < S+ 0 0 102 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.834 112.4 49.2 -72.7 -32.7 -22.3 -5.5 32.0 106 130 A I H < S- 0 0 3 -4,-2.6 4,-0.5 -5,-0.1 -2,-0.2 0.921 100.5-151.6 -65.4 -51.8 -21.1 -2.0 33.2 107 131 A G X - 0 0 25 -4,-2.4 4,-2.2 -5,-0.2 5,-0.2 0.097 26.3 -83.5 88.8 156.4 -24.5 -0.8 34.3 108 132 A E H > S+ 0 0 94 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.858 121.5 55.7 -67.6 -38.6 -26.0 2.7 34.4 109 133 A A H > S+ 0 0 79 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.960 115.2 36.9 -54.2 -57.4 -24.5 3.7 37.8 110 134 A R H > S+ 0 0 102 -4,-0.5 4,-2.0 2,-0.2 -2,-0.2 0.836 117.2 51.7 -74.4 -30.9 -20.9 3.0 36.9 111 135 A M H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.938 113.1 44.9 -64.8 -45.9 -21.3 4.3 33.3 112 136 A S H X S+ 0 0 44 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.898 114.2 48.8 -67.7 -42.3 -22.7 7.6 34.5 113 137 A K H X S+ 0 0 152 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.908 112.6 49.5 -60.2 -42.3 -20.1 7.9 37.2 114 138 A M H X S+ 0 0 21 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.932 108.7 51.3 -65.7 -45.5 -17.3 7.2 34.7 115 139 A L H X>S+ 0 0 0 -4,-2.6 5,-2.2 2,-0.2 4,-0.5 0.862 110.2 49.2 -61.6 -37.8 -18.6 9.7 32.1 116 140 A H H ><5S+ 0 0 129 -4,-1.9 3,-0.9 2,-0.2 -1,-0.2 0.908 109.4 51.6 -65.7 -45.3 -18.7 12.5 34.8 117 141 A A H 3<5S+ 0 0 40 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.900 112.7 47.8 -51.4 -40.4 -15.2 11.6 35.9 118 142 A F H 3<5S- 0 0 0 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.577 102.9-132.8 -78.5 -13.3 -14.2 11.9 32.1 119 143 A D T <<5 - 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0 0 17 -3,-0.4 2,-1.5 -4,-0.3 -3,-0.2 0.942 31.8-166.1 56.7 54.0 -5.8 14.1 52.5 820 119 D V >>< - 0 0 0 -5,-2.8 4,-1.3 1,-0.2 3,-0.6 -0.598 10.8-174.9 -85.6 89.3 -9.4 14.3 53.6 821 120 D V H 3> S+ 0 0 16 -2,-1.5 4,-2.9 1,-0.2 5,-0.3 0.856 76.5 62.6 -46.5 -51.3 -9.6 17.6 55.5 822 121 D P H 3> S+ 0 0 14 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.898 105.0 47.9 -46.4 -47.8 -13.2 17.2 56.7 823 122 D V H <> S+ 0 0 16 -3,-0.6 4,-1.7 1,-0.2 -2,-0.2 0.906 113.4 46.7 -61.6 -46.2 -12.2 14.2 58.8 824 123 D Y H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 -1,-0.2 0.842 105.8 58.0 -67.4 -35.2 -9.1 15.9 60.3 825 124 D Q H X S+ 0 0 34 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.926 105.3 53.3 -56.8 -40.0 -11.0 19.0 61.1 826 125 D E H X S+ 0 0 84 -4,-1.7 4,-1.4 -5,-0.3 -2,-0.2 0.903 108.6 47.8 -64.5 -42.2 -13.2 16.7 63.2 827 126 D F H X S+ 0 0 3 -4,-1.7 4,-3.1 2,-0.2 5,-0.2 0.924 111.7 51.0 -56.1 -48.7 -10.1 15.3 65.1 828 127 D A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.884 108.6 50.6 -62.7 -40.6 -8.9 18.9 65.7 829 128 D R H < S+ 0 0 113 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.815 114.7 45.4 -61.8 -35.1 -12.3 19.9 67.1 830 129 D Q H < S+ 0 0 90 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.866 113.3 47.3 -76.4 -41.8 -12.2 16.9 69.4 831 130 D I H X S- 0 0 2 -4,-3.1 4,-0.6 -5,-0.1 -2,-0.2 0.938 103.3-159.7 -58.3 -48.7 -8.5 17.4 70.5 832 131 D G H X - 0 0 20 -4,-2.5 4,-2.1 -5,-0.2 5,-0.2 0.059 29.8 -70.9 80.9 166.8 -9.4 21.0 71.1 833 132 D E H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.853 125.2 50.6 -64.5 -40.2 -7.2 24.1 71.4 834 133 D A H > S+ 0 0 82 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.936 115.3 39.6 -69.0 -48.5 -5.5 23.3 74.7 835 134 D R H X S+ 0 0 112 -4,-0.6 4,-2.7 2,-0.2 5,-0.2 0.882 116.5 52.9 -66.9 -42.2 -4.4 19.7 74.0 836 135 D M H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.950 110.9 45.5 -53.6 -54.5 -3.4 20.6 70.5 837 136 D S H X S+ 0 0 53 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.899 114.2 49.1 -62.4 -39.2 -1.2 23.5 71.6 838 137 D K H X S+ 0 0 149 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.921 111.5 48.4 -66.4 -44.4 0.4 21.4 74.4 839 138 D M H X S+ 0 0 25 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.902 110.6 49.6 -64.7 -42.5 1.2 18.5 72.0 840 139 D L H X>S+ 0 0 0 -4,-2.3 5,-2.7 2,-0.2 4,-0.5 0.904 110.4 52.3 -65.0 -39.4 2.7 20.7 69.3 841 140 D H H ><5S+ 0 0 121 -4,-1.9 3,-1.1 -5,-0.2 -2,-0.2 0.934 110.8 47.6 -54.0 -49.2 4.8 22.3 72.1 842 141 D A H 3<5S+ 0 0 41 -4,-2.4 41,-0.3 1,-0.3 -2,-0.2 0.764 111.8 49.4 -62.6 -31.7 5.9 18.7 73.1 843 142 D F H 3<5S- 0 0 1 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.493 105.7-129.1 -84.4 -7.4 6.7 17.8 69.5 844 143 D D T <<5 - 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