==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-JUL-06 2HP5 . COMPND 2 MOLECULE: BETA-LACTAMASE PSE-2; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR F.KERFF,C.FALZONE,R.HERMAN,E.SAUVAGE,P.CHARLIER . 948 7 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 669 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 180 19.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 11 1.2 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 . 57 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 259 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.6 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 1 5 6 0 0 0 9 7 4 2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 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 . 7 2 4 4 0 0 4 0 4 0 4 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 3 1 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 19 A M 0 0 119 0, 0.0 31,-0.1 0, 0.0 30,-0.0 0.000 360.0 360.0 360.0-162.9 -7.2 25.5 1.2 2 20 A G - 0 0 51 29,-1.0 2,-0.3 1,-0.2 30,-0.3 0.651 360.0 -68.7 -96.3 -93.4 -6.3 27.0 4.6 3 21 A S B -a 32 0A 61 28,-0.5 30,-5.1 2,-0.0 2,-0.3 -0.933 17.8-122.5-160.7 161.6 -2.8 28.4 5.0 4 22 A I - 0 0 61 -2,-0.3 2,-0.3 28,-0.2 30,-0.2 -0.902 27.2-164.1-116.4 157.2 0.9 28.3 5.3 5 23 A T - 0 0 80 -2,-0.3 30,-2.4 28,-0.1 32,-0.1 -0.928 18.2-129.1-146.8 117.1 2.8 29.7 8.4 6 24 A E B -b 35 0A 84 -2,-0.3 30,-0.2 28,-0.2 2,-0.2 -0.362 24.5-179.0 -56.4 139.7 6.5 30.6 8.9 7 25 A N > - 0 0 54 28,-2.3 3,-1.5 1,-0.1 4,-0.3 -0.742 12.1-172.5-143.4 93.4 7.9 29.0 12.0 8 26 A T G > S+ 0 0 93 1,-0.3 3,-1.6 -2,-0.2 4,-0.3 0.728 73.1 87.5 -58.8 -22.5 11.6 30.0 12.5 9 27 A S G > S+ 0 0 75 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.783 81.4 56.9 -44.7 -38.5 11.7 27.5 15.4 10 28 A W G X> S+ 0 0 11 -3,-1.5 3,-1.2 1,-0.2 4,-0.6 0.780 81.9 84.9 -70.7 -27.5 12.6 24.6 13.0 11 29 A N H <> + 0 0 69 -3,-1.6 4,-2.8 -4,-0.3 3,-0.5 0.670 68.9 87.9 -45.9 -20.6 15.7 26.4 11.8 12 30 A K H <> S+ 0 0 154 -3,-1.1 4,-2.5 -4,-0.3 -1,-0.2 0.932 90.4 40.7 -40.5 -64.1 17.3 24.9 14.9 13 31 A E H <> S+ 0 0 40 -3,-1.2 4,-0.8 1,-0.2 -1,-0.2 0.684 113.4 55.6 -64.9 -23.7 18.3 21.7 13.0 14 32 A F H ><>S+ 0 0 2 -4,-0.6 5,-2.6 -3,-0.5 3,-0.8 0.947 110.7 42.0 -75.8 -51.9 19.3 23.6 9.9 15 33 A S H ><5S+ 0 0 105 -4,-2.8 3,-1.3 1,-0.2 -2,-0.2 0.896 107.1 66.0 -54.5 -43.0 21.8 25.9 11.7 16 34 A A H 3<5S+ 0 0 70 -4,-2.5 -1,-0.2 -5,-0.4 -2,-0.2 0.830 117.4 24.3 -46.6 -37.9 22.8 22.7 13.5 17 35 A E T <<5S- 0 0 83 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.253 107.1-116.6-115.9 9.0 24.1 21.3 10.2 18 36 A A T < 5 + 0 0 89 -3,-1.3 2,-0.6 -4,-0.5 -3,-0.2 0.775 61.6 158.5 57.5 31.0 24.7 24.6 8.3 19 37 A V < - 0 0 13 -5,-2.6 2,-1.1 -6,-0.2 -1,-0.2 -0.749 40.2-150.9 -97.4 122.0 22.0 23.6 5.8 20 38 A N + 0 0 114 -2,-0.6 202,-2.2 202,-0.3 2,-0.2 -0.786 51.9 122.6 -84.0 99.9 20.2 26.1 3.6 21 39 A G E -C 221 0A 7 -2,-1.1 2,-0.3 200,-0.3 200,-0.3 -0.834 49.8-130.4-144.9-177.0 16.9 24.3 3.1 22 40 A V E -C 220 0A 0 198,-2.7 198,-2.1 -2,-0.2 2,-0.4 -0.994 8.5-164.8-142.8 140.5 13.1 24.3 3.5 23 41 A F E -C 219 0A 0 -2,-0.3 13,-0.7 196,-0.2 2,-0.4 -0.992 5.1-164.7-116.6 132.3 10.5 22.0 4.9 24 42 A V E -CD 218 35A 0 194,-2.9 194,-0.8 -2,-0.4 2,-0.3 -0.901 10.5-178.8-106.3 147.7 6.8 22.3 4.2 25 43 A L E -CD 217 34A 12 9,-0.8 9,-2.9 -2,-0.4 2,-0.4 -0.987 3.8-171.3-143.1 139.1 4.4 20.4 6.4 26 44 A a E -CD 216 33A 5 190,-1.6 190,-2.0 -2,-0.3 2,-0.6 -0.956 19.6-146.2-142.5 119.3 0.6 20.2 6.2 27 45 A K E >> -CD 215 32A 83 5,-1.6 5,-1.5 -2,-0.4 4,-0.9 -0.750 18.3-152.7 -76.5 119.2 -2.0 18.8 8.5 28 46 A S T 45S+ 0 0 30 186,-2.1 -1,-0.1 -2,-0.6 187,-0.1 0.850 90.8 45.0 -67.0 -39.8 -4.7 17.5 6.1 29 47 A S T 45S+ 0 0 86 1,-0.2 -1,-0.2 185,-0.2 186,-0.0 0.870 114.0 49.7 -70.9 -39.1 -7.7 17.8 8.4 30 48 A S T 45S- 0 0 68 2,-0.2 -1,-0.2 1,-0.0 -2,-0.2 0.680 100.8-141.6 -71.1 -20.3 -6.6 21.2 9.6 31 49 A K T <5 + 0 0 123 -4,-0.9 -29,-1.0 1,-0.2 -28,-0.5 0.869 62.5 109.2 59.1 42.6 -6.3 22.2 5.9 32 50 A S E < -aD 3 27A 26 -5,-1.5 -5,-1.6 -30,-0.3 -1,-0.2 -0.988 54.2-144.4-150.5 151.6 -3.1 24.2 6.8 33 51 A a E - D 0 26A 16 -30,-5.1 2,-0.3 -2,-0.3 -7,-0.3 -0.670 4.1-157.1-117.0 168.7 0.7 24.1 6.3 34 52 A A E + D 0 25A 30 -9,-2.9 -9,-0.8 -30,-0.2 2,-0.2 -0.971 16.5 167.2-151.9 132.9 3.8 25.1 8.3 35 53 A T E -bD 6 24A 0 -30,-2.4 -28,-2.3 -2,-0.3 3,-0.2 -0.805 41.5-129.4-137.4 172.6 7.4 26.0 7.2 36 54 A N S S+ 0 0 4 -13,-0.7 2,-0.3 1,-0.3 -25,-0.1 0.617 101.8 26.0 -94.6 -17.4 10.7 27.5 8.3 37 55 A D > - 0 0 55 -14,-0.3 4,-1.8 1,-0.1 -1,-0.3 -0.835 53.6-170.8-154.8 103.3 10.9 29.8 5.3 38 56 A L H > S+ 0 0 77 -2,-0.3 4,-1.3 2,-0.2 5,-0.1 0.877 93.5 55.1 -59.8 -38.8 8.0 31.2 3.3 39 57 A A H > S+ 0 0 72 1,-0.2 4,-0.5 2,-0.2 3,-0.4 0.948 112.7 38.1 -60.7 -55.5 10.5 32.6 0.7 40 58 A R H 4 S+ 0 0 19 1,-0.2 105,-0.4 2,-0.2 -1,-0.2 0.738 107.4 67.0 -70.1 -24.6 12.2 29.2 -0.0 41 59 A A H < S+ 0 0 0 -4,-1.8 104,-1.7 1,-0.2 105,-1.6 0.896 108.8 36.9 -61.2 -41.9 9.0 27.3 0.2 42 60 A S H < S+ 0 0 79 -4,-1.3 2,-0.4 -3,-0.4 -1,-0.2 0.490 92.1 110.9 -90.0 -8.0 7.6 29.0 -3.0 43 61 A K < - 0 0 115 -4,-0.5 2,-0.4 -3,-0.2 102,-0.3 -0.590 69.1-129.3 -75.6 125.2 11.0 29.1 -4.7 44 62 A E + 0 0 91 -2,-0.4 100,-0.3 100,-0.2 2,-0.2 -0.620 31.9 175.9 -87.3 126.2 11.0 26.7 -7.7 45 63 A Y B -H 143 0B 32 98,-2.9 98,-3.3 -2,-0.4 3,-0.0 -0.706 42.6 -73.5-121.4 168.9 13.8 24.1 -8.0 46 64 A L - 0 0 21 96,-0.2 96,-0.2 -2,-0.2 145,-0.1 -0.506 37.7-145.9 -61.4 120.9 14.8 21.2 -10.3 47 65 A P > + 0 0 0 0, 0.0 3,-1.7 0, 0.0 90,-0.2 0.841 31.9 172.7 -59.0 -33.3 12.5 18.3 -9.5 48 66 A A G > - 0 0 2 88,-2.4 3,-1.6 1,-0.2 89,-0.1 -0.357 69.4 -7.6 52.7-131.2 15.2 15.7 -10.1 49 67 A S G > S+ 0 0 9 1,-0.3 3,-1.3 2,-0.2 4,-0.3 0.592 124.1 75.1 -73.8 -10.6 14.1 12.2 -9.1 50 68 A T G X S+ 0 0 0 -3,-1.7 3,-1.1 1,-0.2 -1,-0.3 0.721 82.3 74.5 -67.8 -18.4 10.8 13.5 -7.5 51 69 A F G <> S+ 0 0 12 -3,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.605 73.9 78.6 -69.7 -14.5 9.7 13.9 -11.1 52 70 A K H <> S+ 0 0 10 -3,-1.3 4,-3.0 2,-0.2 -1,-0.2 0.864 82.4 67.3 -62.3 -34.3 9.2 10.2 -11.5 53 71 A I H <> S+ 0 0 1 -3,-1.1 4,-1.6 -4,-0.3 3,-0.2 0.954 107.3 35.8 -50.6 -64.2 5.9 10.5 -9.6 54 72 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.922 116.1 56.5 -53.8 -45.4 4.2 12.5 -12.4 55 73 A N H X S+ 0 0 4 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.840 104.3 52.7 -58.5 -38.2 6.1 10.5 -15.1 56 74 A A H X S+ 0 0 0 -4,-3.0 4,-1.9 -3,-0.2 -1,-0.2 0.939 112.6 44.3 -58.9 -48.3 4.7 7.2 -13.7 57 75 A I H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 -2,-0.2 0.907 113.7 48.8 -66.9 -44.6 1.1 8.5 -13.8 58 76 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 6,-0.3 0.893 111.4 52.3 -60.5 -42.1 1.5 10.0 -17.4 59 77 A G H <>S+ 0 0 0 -4,-2.2 6,-2.2 -5,-0.3 5,-0.7 0.853 112.3 44.0 -61.1 -40.3 3.0 6.7 -18.4 60 78 A L H ><5S+ 0 0 8 -4,-1.9 3,-1.4 4,-0.2 -2,-0.2 0.962 114.2 49.1 -70.7 -51.6 0.0 4.7 -17.0 61 79 A E H 3<5S+ 0 0 52 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.881 111.0 50.4 -49.8 -45.7 -2.6 7.1 -18.5 62 80 A T T 3<5S- 0 0 24 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.535 111.6-117.4 -77.9 -8.0 -1.0 7.1 -21.9 63 81 A G T < 5S+ 0 0 51 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.377 85.4 118.2 84.2 -3.8 -0.9 3.3 -22.1 64 82 A V S S- 0 0 39 -3,-0.1 3,-1.3 99,-0.0 -1,-0.2 -0.932 70.9 -66.2-175.5-176.1 -0.4 -1.7 -15.7 68 86 A E T 3 S+ 0 0 32 1,-0.3 22,-0.7 -2,-0.3 23,-0.2 0.724 124.1 60.4 -64.8 -24.3 1.3 -2.2 -12.3 69 87 A H T 3 S+ 0 0 55 20,-0.1 2,-0.3 21,-0.1 -1,-0.3 0.050 76.1 130.9 -93.4 24.6 2.7 -5.7 -13.2 70 88 A Q < - 0 0 54 -3,-1.3 2,-0.5 2,-0.0 20,-0.3 -0.604 48.2-147.8 -75.8 136.3 4.7 -4.3 -16.1 71 89 A V - 0 0 46 -2,-0.3 2,-1.0 18,-0.1 18,-0.2 -0.931 3.3-147.5-108.0 127.2 8.3 -5.4 -16.2 72 90 A F B -I 88 0C 23 16,-3.4 16,-1.4 -2,-0.5 2,-0.2 -0.827 26.9-142.2 -94.5 100.3 10.9 -2.9 -17.5 73 91 A K - 0 0 156 -2,-1.0 2,-0.5 14,-0.2 14,-0.1 -0.445 3.0-130.4 -77.3 131.0 13.4 -5.3 -19.1 74 92 A W - 0 0 84 -2,-0.2 13,-0.1 1,-0.1 -1,-0.1 -0.683 10.4-154.2 -80.7 121.2 17.1 -4.6 -18.9 75 93 A D - 0 0 111 -2,-0.5 -1,-0.1 11,-0.1 10,-0.0 0.588 43.2-106.2 -71.2 -15.8 18.7 -5.0 -22.4 76 94 A G S S+ 0 0 47 1,-0.4 -1,-0.1 10,-0.0 3,-0.1 0.321 76.7 136.9 100.1 -6.2 22.2 -5.9 -21.1 77 95 A K - 0 0 141 1,-0.1 -1,-0.4 0, 0.0 -2,-0.1 -0.527 64.6 -99.4 -70.2 137.8 23.6 -2.4 -22.0 78 96 A P - 0 0 118 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.278 40.6-160.1 -61.4 144.1 25.8 -1.0 -19.2 79 97 A R - 0 0 48 -3,-0.1 6,-0.1 1,-0.1 3,-0.0 -0.812 28.7-113.3-122.1 165.3 24.2 1.5 -16.9 80 98 A A S S+ 0 0 96 -2,-0.3 2,-0.4 1,-0.1 3,-0.1 0.811 101.5 47.0 -69.4 -30.7 25.7 4.2 -14.5 81 99 A M S > S- 0 0 88 1,-0.1 3,-1.9 -3,-0.0 4,-0.5 -0.957 72.4-140.9-119.9 131.1 24.4 2.4 -11.4 82 100 A K G > S+ 0 0 177 -2,-0.4 3,-1.5 1,-0.3 -1,-0.1 0.843 102.5 64.3 -48.9 -41.0 24.8 -1.3 -10.5 83 101 A Q G 3 S+ 0 0 67 1,-0.3 -1,-0.3 13,-0.1 13,-0.1 0.692 97.8 54.3 -60.3 -23.4 21.3 -1.2 -9.0 84 102 A W G < S+ 0 0 24 -3,-1.9 2,-1.8 1,-0.2 -1,-0.3 0.616 83.3 92.2 -87.4 -12.5 19.7 -0.4 -12.4 85 103 A E S < S+ 0 0 59 -3,-1.5 2,-0.3 -4,-0.5 -1,-0.2 -0.494 77.1 62.9 -88.2 71.9 21.3 -3.4 -14.1 86 104 A R S S- 0 0 105 -2,-1.8 -11,-0.1 -14,-0.1 2,-0.1 -0.924 97.8 -74.6-174.1 161.7 18.4 -5.9 -13.6 87 105 A D - 0 0 49 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.432 55.1-156.0 -66.6 150.1 14.8 -6.2 -14.6 88 106 A L B -I 72 0C 10 -16,-1.4 -16,-3.4 -2,-0.1 2,-0.2 -0.976 16.8-148.8-135.1 146.9 12.5 -3.8 -12.7 89 107 A T > - 0 0 35 -2,-0.3 4,-2.5 -18,-0.2 5,-0.2 -0.394 46.5 -93.1 -92.4-179.0 8.9 -3.4 -11.7 90 108 A L H > S+ 0 0 7 -22,-0.7 4,-1.4 -20,-0.3 5,-0.2 0.980 128.8 44.6 -63.0 -56.4 7.3 0.0 -11.3 91 109 A R H >> S+ 0 0 23 -23,-0.2 4,-3.2 1,-0.2 3,-0.5 0.917 114.0 53.4 -49.9 -46.4 8.0 0.3 -7.6 92 110 A G H 3> S+ 0 0 14 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.919 107.2 48.7 -54.3 -50.4 11.5 -1.0 -8.3 93 111 A A H 3<>S+ 0 0 0 -4,-2.5 5,-1.8 1,-0.2 -1,-0.2 0.704 117.1 43.6 -67.8 -22.0 12.2 1.7 -11.0 94 112 A I H <<5S+ 0 0 0 -4,-1.4 -2,-0.2 -3,-0.5 -1,-0.2 0.838 113.6 49.9 -88.2 -39.8 11.0 4.4 -8.6 95 113 A Q H <5S+ 0 0 41 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.945 116.8 38.0 -66.7 -53.1 12.8 3.1 -5.5 96 114 A V T <5S- 0 0 27 -4,-2.5 -1,-0.2 -5,-0.2 3,-0.2 0.505 111.1-125.0 -75.2 -4.3 16.3 2.7 -7.0 97 115 A S T 5 - 0 0 20 -5,-0.3 2,-1.1 1,-0.2 -3,-0.2 0.919 30.6-159.9 60.2 51.0 15.5 5.9 -8.9 98 116 A A >< - 0 0 0 -5,-1.8 4,-1.7 -6,-0.2 3,-0.4 -0.463 12.3-173.4 -72.1 95.1 16.2 4.3 -12.3 99 117 A V H > S+ 0 0 26 -2,-1.1 4,-2.8 1,-0.2 5,-0.2 0.895 79.3 50.7 -52.7 -51.6 16.9 7.2 -14.7 100 118 A P H > S+ 0 0 41 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.784 107.7 53.0 -64.9 -30.6 17.1 5.2 -18.0 101 119 A V H > S+ 0 0 9 -3,-0.4 4,-1.4 2,-0.2 -2,-0.2 0.948 116.5 38.7 -67.8 -48.0 13.8 3.4 -17.4 102 120 A F H X S+ 0 0 6 -4,-1.7 4,-2.7 2,-0.2 5,-0.2 0.805 111.0 58.4 -72.6 -32.0 11.9 6.7 -16.8 103 121 A Q H X S+ 0 0 71 -4,-2.8 4,-1.6 -5,-0.2 -1,-0.2 0.899 106.2 51.1 -60.3 -40.1 13.9 8.4 -19.6 104 122 A Q H X S+ 0 0 102 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.898 110.2 48.5 -61.0 -42.5 12.5 5.7 -21.9 105 123 A I H X S+ 0 0 3 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.905 107.5 54.4 -66.3 -44.6 9.0 6.4 -20.6 106 124 A A H X S+ 0 0 2 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.888 109.9 49.1 -52.2 -41.0 9.3 10.2 -21.1 107 125 A R H < S+ 0 0 147 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.811 111.2 46.5 -75.2 -33.4 10.3 9.5 -24.7 108 126 A E H < S+ 0 0 99 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.719 112.5 53.0 -77.5 -24.6 7.4 7.2 -25.4 109 127 A V H X S- 0 0 1 -4,-2.1 4,-0.5 -5,-0.2 -2,-0.2 0.897 105.0-148.5 -71.8 -42.8 5.1 9.8 -23.8 110 128 A G H X - 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0 0 33 -2,-0.3 4,-3.0 -18,-0.2 5,-0.3 -0.443 44.0 -96.5 -85.0 169.7 -9.3 40.8 -56.3 808 108 D L H > S+ 0 0 6 -22,-0.7 4,-1.6 -20,-0.4 5,-0.1 0.894 129.1 42.2 -57.4 -43.8 -11.4 44.0 -56.4 809 109 D R H > S+ 0 0 27 -23,-0.2 4,-3.4 2,-0.2 -1,-0.2 0.914 114.5 52.7 -66.2 -42.4 -10.4 45.0 -52.9 810 110 D G H > S+ 0 0 11 1,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.857 109.1 48.2 -62.1 -39.4 -6.8 43.9 -53.7 811 111 D A H <>S+ 0 0 0 -4,-3.0 5,-2.5 1,-0.2 -1,-0.2 0.857 115.6 46.1 -67.1 -38.1 -6.7 46.1 -56.8 812 112 D I H ><5S+ 0 0 1 -4,-1.6 3,-1.1 -5,-0.3 -2,-0.2 0.945 110.6 52.6 -67.4 -49.1 -8.1 48.9 -54.8 813 113 D Q H 3<5S+ 0 0 36 -4,-3.4 83,-0.2 1,-0.3 -2,-0.2 0.941 115.2 34.8 -57.8 -63.1 -5.7 48.5 -51.8 814 114 D V T 3<5S- 0 0 30 -4,-1.4 -1,-0.3 -161,-0.2 -2,-0.1 0.250 113.5-114.9 -79.2 12.8 -2.3 48.5 -53.5 815 115 D S T < 5 - 0 0 21 -3,-1.1 2,-0.5 1,-0.2 -3,-0.2 0.935 33.3-157.1 50.9 61.6 -3.6 51.1 -56.1 816 116 D A >< - 0 0 0 -5,-2.5 4,-0.9 1,-0.2 -1,-0.2 -0.549 11.8-175.1 -66.8 117.3 -3.4 48.9 -59.2 817 117 D V H > S+ 0 0 50 -2,-0.5 4,-2.1 2,-0.2 5,-0.2 0.928 77.1 49.8 -83.4 -50.6 -3.1 51.4 -62.2 818 118 D P H > S+ 0 0 35 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.709 109.3 56.2 -66.3 -16.1 -3.2 49.0 -65.3 819 119 D V H > S+ 0 0 8 2,-0.2 4,-1.9 3,-0.1 -2,-0.2 0.953 111.3 38.6 -76.5 -52.7 -6.3 47.3 -63.8 820 120 D F H X S+ 0 0 9 -4,-0.9 4,-2.9 1,-0.2 -1,-0.1 0.761 112.8 57.6 -73.6 -25.4 -8.6 50.3 -63.4 821 121 D Q H X S+ 0 0 125 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.893 108.2 48.6 -61.6 -43.6 -7.3 51.8 -66.7 822 122 D Q H X S+ 0 0 90 -4,-1.0 4,-2.0 -5,-0.2 -2,-0.2 0.885 112.6 47.2 -62.0 -42.1 -8.5 48.5 -68.3 823 123 D I H X S+ 0 0 6 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.954 110.6 51.3 -65.5 -50.6 -11.9 48.8 -66.5 824 124 D A H X S+ 0 0 34 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.839 111.0 50.5 -53.6 -37.5 -12.2 52.5 -67.5 825 125 D R H < S+ 0 0 184 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.909 109.6 47.9 -66.6 -45.7 -11.5 51.4 -71.1 826 126 D E H < S+ 0 0 116 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.735 112.5 50.7 -71.6 -25.5 -14.1 48.6 -71.2 827 127 D V H < S- 0 0 7 -4,-2.0 4,-0.4 -5,-0.1 -1,-0.2 0.942 105.7-139.5 -69.6 -51.5 -16.7 51.0 -69.8 828 128 D G X - 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