==== 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 2HP6 . COMPND 2 MOLECULE: BETA-LACTAMASE PSE-2; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR F.KERFF,C.FALZONE,R.HERMAN,E.SAUVAGE,P.CHARLIER . 491 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20489.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 353 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 93 18.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 6 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 . 26 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 3.1 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 2 2 1 0 0 6 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 4 3 1 0 0 2 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 0 2 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 21 A S 0 0 112 0, 0.0 30,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 125.9 18.7 -3.8 44.7 2 22 A I E -a 31 0A 57 28,-0.2 2,-0.4 20,-0.0 30,-0.2 -0.986 360.0-163.7-125.0 124.3 14.9 -3.0 44.8 3 23 A T E -a 32 0A 79 28,-2.3 30,-2.6 -2,-0.4 2,-0.4 -0.887 18.5-125.5-111.2 136.7 12.4 -5.5 43.5 4 24 A E E -a 33 0A 94 -2,-0.4 2,-0.6 28,-0.2 30,-0.2 -0.651 17.2-163.6 -81.8 131.7 8.8 -4.8 42.7 5 25 A N > - 0 0 45 28,-3.4 3,-0.7 -2,-0.4 4,-0.2 -0.966 3.2-171.5-114.9 107.1 6.1 -6.9 44.4 6 26 A T G > S+ 0 0 98 -2,-0.6 3,-1.5 1,-0.2 4,-0.3 0.735 76.0 71.9 -73.0 -24.9 2.8 -6.5 42.6 7 27 A S G > S+ 0 0 79 1,-0.3 3,-0.8 2,-0.2 4,-0.2 0.771 88.0 63.8 -66.3 -24.1 0.8 -8.5 45.2 8 28 A W G X> S+ 0 0 8 -3,-0.7 3,-1.1 1,-0.2 4,-0.7 0.671 81.3 82.8 -71.8 -16.3 1.1 -5.6 47.7 9 29 A N H X> S+ 0 0 64 -3,-1.5 4,-2.3 1,-0.2 3,-0.9 0.830 75.3 71.5 -54.5 -37.7 -0.9 -3.3 45.3 10 30 A K H <> S+ 0 0 156 -3,-0.8 4,-2.1 -4,-0.3 -1,-0.2 0.799 92.6 55.1 -52.2 -37.8 -4.3 -4.6 46.5 11 31 A E H <> S+ 0 0 50 -3,-1.1 4,-0.6 -4,-0.2 -1,-0.3 0.867 111.7 44.3 -66.8 -35.7 -3.9 -2.9 49.9 12 32 A F H XX>S+ 0 0 10 -3,-0.9 5,-2.6 -4,-0.7 4,-0.6 0.920 114.2 47.5 -72.9 -48.5 -3.4 0.5 48.2 13 33 A S H ><5S+ 0 0 79 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.902 106.1 57.8 -61.2 -46.1 -6.3 0.1 45.6 14 34 A A H 3<5S+ 0 0 71 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.777 117.5 34.5 -56.6 -28.4 -8.8 -1.1 48.1 15 35 A E H <<5S- 0 0 73 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.435 107.8-124.0-104.0 -0.4 -8.2 2.2 50.0 16 36 A A T <<5 + 0 0 89 -3,-1.2 2,-0.4 -4,-0.6 -3,-0.2 0.921 58.4 155.4 52.7 49.7 -7.6 4.4 46.9 17 37 A V < - 0 0 15 -5,-2.6 2,-0.7 -6,-0.1 -1,-0.2 -0.891 42.7-148.3-110.6 130.2 -4.3 5.4 48.3 18 38 A N + 0 0 115 -2,-0.4 202,-2.8 202,-0.3 2,-0.3 -0.914 54.0 114.1 -93.2 117.1 -1.2 6.6 46.3 19 39 A G E -B 219 0A 6 -2,-0.7 2,-0.3 200,-0.3 200,-0.3 -0.947 53.0-121.6-167.0 178.6 1.7 5.4 48.4 20 40 A V E -B 218 0A 0 198,-2.8 198,-2.2 -2,-0.3 2,-0.4 -0.997 7.8-162.1-142.3 145.3 4.7 3.1 48.7 21 41 A F E -B 217 0A 0 -2,-0.3 13,-0.9 196,-0.2 2,-0.5 -1.000 7.0-168.1-123.9 128.8 5.9 0.4 51.1 22 42 A V E +BC 216 33A 0 194,-2.6 194,-2.3 -2,-0.4 2,-0.4 -0.987 10.0 178.7-115.8 125.7 9.5 -0.6 51.2 23 43 A L E -BC 215 32A 14 9,-2.2 9,-2.7 -2,-0.5 2,-0.4 -0.997 4.8-175.3-130.1 130.2 10.3 -3.8 53.1 24 44 A a E -BC 214 31A 0 190,-2.7 190,-2.7 -2,-0.4 2,-0.4 -0.978 14.1-146.9-132.5 123.2 13.8 -5.3 53.5 25 45 A K E S-B 213 0A 118 5,-0.7 2,-2.6 -2,-0.4 5,-0.3 -0.700 78.0 -15.4 -85.1 136.6 14.6 -8.6 55.2 26 46 A S S S- 0 0 60 186,-3.1 2,-0.3 -2,-0.4 -1,-0.1 -0.225 133.7 -2.3 74.4 -51.5 18.0 -9.0 57.1 27 47 A S S > S- 0 0 32 -2,-2.6 3,-0.8 3,-0.2 187,-0.1 -0.957 74.8-100.6-164.0 167.4 19.5 -5.9 55.5 28 48 A S T 3 S+ 0 0 26 -2,-0.3 3,-0.4 1,-0.2 120,-0.1 0.295 94.7 95.0 -86.1 8.3 18.7 -3.1 52.9 29 49 A K T 3 S+ 0 0 170 1,-0.3 2,-0.3 -4,-0.1 -1,-0.2 0.719 97.7 28.1 -69.7 -24.2 20.8 -4.8 50.2 30 50 A S S < S+ 0 0 67 -3,-0.8 -5,-0.7 -5,-0.3 -1,-0.3 -0.754 78.4 166.4-141.5 97.4 17.6 -6.4 48.9 31 51 A a E -aC 2 24A 9 -30,-2.0 -28,-2.3 -3,-0.4 2,-0.3 -0.630 21.4-145.2-100.1 160.9 14.4 -4.6 49.5 32 52 A A E +aC 3 23A 25 -9,-2.7 -9,-2.2 -2,-0.2 2,-0.3 -0.930 20.2 174.9-123.7 155.0 10.9 -5.1 47.9 33 53 A T E -aC 4 22A 0 -30,-2.6 -28,-3.4 -2,-0.3 3,-0.2 -0.991 41.3-130.3-155.2 157.0 8.3 -2.6 47.1 34 54 A N S S+ 0 0 12 -13,-0.9 2,-0.3 -2,-0.3 -30,-0.1 0.705 104.7 30.3 -75.0 -22.4 4.9 -2.0 45.4 35 55 A D > - 0 0 56 -14,-0.3 4,-1.9 1,-0.1 -1,-0.3 -0.902 60.8-166.3-147.6 106.2 6.3 0.9 43.3 36 56 A L H > S+ 0 0 80 -2,-0.3 4,-0.8 2,-0.2 -1,-0.1 0.905 92.8 48.2 -59.3 -46.7 9.9 1.1 42.2 37 57 A A H >> S+ 0 0 79 1,-0.2 3,-1.0 2,-0.2 4,-0.5 0.962 114.0 44.1 -60.5 -53.1 9.7 4.8 41.2 38 58 A R H >4 S+ 0 0 23 1,-0.2 3,-0.7 2,-0.2 105,-0.5 0.794 99.2 72.3 -67.9 -25.9 8.0 6.0 44.4 39 59 A A H 3< S+ 0 0 0 -4,-1.9 105,-2.3 1,-0.2 104,-0.3 0.865 109.7 33.2 -52.9 -38.7 10.4 3.9 46.6 40 60 A S H << S+ 0 0 65 -3,-1.0 -1,-0.2 -4,-0.8 2,-0.2 0.413 92.6 113.8-102.2 0.4 13.1 6.4 45.7 41 61 A K << - 0 0 121 -3,-0.7 102,-0.5 -4,-0.5 2,-0.5 -0.544 65.9-126.2 -71.9 139.8 10.9 9.5 45.5 42 62 A E E +G 142 0B 86 -2,-0.2 2,-0.3 100,-0.2 100,-0.3 -0.795 31.0 174.4-103.6 125.4 11.7 12.1 48.2 43 63 A Y E -G 141 0B 25 98,-2.5 98,-2.8 -2,-0.5 0, 0.0 -0.826 44.2 -80.3-122.0 157.8 9.2 13.6 50.6 44 64 A L - 0 0 30 -2,-0.3 96,-0.2 96,-0.2 145,-0.2 -0.319 37.2-144.8 -47.1 130.6 9.2 15.9 53.7 45 65 A P > + 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 0.800 29.0 177.8 -72.6 -26.3 10.1 13.7 56.6 46 66 A A G > S- 0 0 3 88,-2.2 3,-2.1 1,-0.3 4,-0.1 -0.298 70.8 -7.9 49.7-135.7 7.8 15.6 59.1 47 67 A S G > S+ 0 0 13 1,-0.3 3,-2.6 2,-0.2 4,-0.3 0.653 121.1 79.4 -66.7 -13.9 8.0 13.9 62.5 48 68 A T G X S+ 0 0 0 -3,-1.8 3,-1.5 1,-0.3 -1,-0.3 0.781 81.7 73.0 -61.0 -18.7 10.1 10.9 61.2 49 69 A F G <> S+ 0 0 9 -3,-2.1 4,-2.5 1,-0.3 -1,-0.3 0.669 74.3 80.2 -65.6 -15.4 12.8 13.6 61.5 50 70 A K H <> S+ 0 0 8 -3,-2.6 4,-2.6 2,-0.2 -1,-0.3 0.793 83.7 64.1 -61.4 -24.6 12.6 13.2 65.3 51 71 A I H <> S+ 0 0 0 -3,-1.5 4,-1.9 -4,-0.3 -1,-0.2 0.994 112.0 29.9 -66.0 -63.3 14.8 10.0 64.9 52 72 A P H > S+ 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.884 118.8 58.3 -64.3 -34.1 17.9 11.8 63.7 53 73 A N H X S+ 0 0 7 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.949 106.9 48.0 -58.6 -43.1 17.0 15.0 65.7 54 74 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.933 112.8 47.5 -62.3 -45.2 17.0 12.9 68.9 55 75 A I H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.932 114.9 45.7 -59.8 -47.5 20.4 11.3 68.0 56 76 A I H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 6,-0.3 0.902 109.6 55.6 -62.8 -44.7 21.9 14.7 67.2 57 77 A G H <>S+ 0 0 0 -4,-3.0 6,-2.5 -5,-0.3 5,-0.9 0.928 113.5 41.7 -50.9 -47.9 20.4 16.2 70.3 58 78 A L H ><5S+ 0 0 10 -4,-2.3 3,-1.1 4,-0.2 -2,-0.2 0.922 112.9 52.1 -68.7 -45.8 22.1 13.6 72.3 59 79 A E H 3<5S+ 0 0 56 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.839 112.0 45.7 -60.9 -37.5 25.5 13.7 70.4 60 80 A T T 3<5S- 0 0 28 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.468 113.1-116.3 -84.5 -5.8 25.8 17.5 70.8 61 81 A G T < 5S+ 0 0 50 -3,-1.1 -3,-0.2 -4,-0.4 -4,-0.1 0.482 84.5 120.9 78.8 0.7 24.9 17.4 74.6 62 82 A V S - 0 0 40 -3,-0.1 3,-2.1 1,-0.0 -1,-0.2 -0.981 67.3 -73.2-167.0 177.3 20.9 12.1 78.8 66 86 A E T 3 S+ 0 0 26 -2,-0.3 22,-0.4 1,-0.3 -2,-0.0 0.676 124.4 49.4 -48.8 -29.0 18.5 9.3 78.4 67 87 A H T 3 S+ 0 0 55 20,-0.1 -1,-0.3 21,-0.1 2,-0.0 0.289 76.4 134.8-104.5 7.6 16.6 10.5 81.5 68 88 A Q < - 0 0 58 -3,-2.1 20,-0.5 1,-0.1 2,-0.5 -0.365 43.2-149.9 -59.7 135.6 16.2 14.1 80.5 69 89 A V E -H 87 0C 41 18,-0.2 2,-0.9 19,-0.1 18,-0.2 -0.937 7.5-140.5-106.2 129.0 12.6 15.5 81.1 70 90 A F E -H 86 0C 23 16,-4.0 16,-1.8 -2,-0.5 14,-0.1 -0.805 25.3-143.6 -93.9 104.7 11.4 18.2 78.7 71 91 A K - 0 0 157 -2,-0.9 2,-0.5 14,-0.2 14,-0.1 -0.411 5.6-128.4 -75.2 139.3 9.5 20.5 81.0 72 92 A W - 0 0 84 -2,-0.1 13,-0.1 1,-0.1 -1,-0.1 -0.785 8.5-150.4 -85.7 130.8 6.4 22.3 79.8 73 93 A D - 0 0 102 -2,-0.5 -1,-0.1 2,-0.1 10,-0.0 0.453 41.0-111.1 -80.8 -1.0 6.5 26.0 80.4 74 94 A G S S+ 0 0 45 1,-0.3 3,-0.1 10,-0.0 -1,-0.1 0.381 78.5 128.5 86.2 -6.0 2.7 26.3 80.8 75 95 A K S S- 0 0 128 1,-0.1 -1,-0.3 0, 0.0 -2,-0.1 -0.547 71.6 -83.3 -79.9 148.7 2.5 28.2 77.5 76 96 A P - 0 0 122 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.189 44.6-164.3 -55.4 136.2 -0.0 27.0 74.8 77 97 A R - 0 0 44 -3,-0.1 6,-0.1 1,-0.0 5,-0.1 -0.871 32.7-109.1-121.5 159.8 1.2 24.3 72.5 78 98 A A S S+ 0 0 95 -2,-0.3 2,-0.4 1,-0.1 -1,-0.0 0.754 105.3 34.0 -65.4 -28.4 -0.4 23.3 69.2 79 99 A M S > S- 0 0 94 1,-0.1 3,-1.8 -3,-0.0 4,-0.3 -0.987 76.6-134.8-126.2 138.0 -1.8 20.0 70.5 80 100 A K G > S+ 0 0 176 -2,-0.4 3,-1.9 1,-0.3 -1,-0.1 0.796 103.3 66.6 -58.4 -34.7 -3.0 19.4 74.1 81 101 A Q G 3 S+ 0 0 90 1,-0.3 -1,-0.3 13,-0.1 15,-0.1 0.635 97.5 56.0 -66.8 -12.0 -1.1 16.1 74.3 82 102 A W G < S+ 0 0 13 -3,-1.8 2,-1.8 1,-0.1 -1,-0.3 0.539 81.8 95.3 -90.3 -10.5 2.1 18.2 74.1 83 103 A E S < S+ 0 0 50 -3,-1.9 2,-0.3 -4,-0.3 -1,-0.1 -0.516 75.5 63.8 -85.4 71.1 1.1 20.3 77.1 84 104 A R S S- 0 0 65 -2,-1.8 -11,-0.1 -14,-0.1 2,-0.1 -0.935 95.3 -74.6-177.7 157.8 2.9 18.4 79.8 85 105 A D - 0 0 62 -2,-0.3 2,-0.4 -13,-0.1 -14,-0.2 -0.404 55.3-164.0 -61.7 144.7 6.4 17.4 80.9 86 106 A L E -H 70 0C 4 -16,-1.8 -16,-4.0 371,-0.1 2,-0.1 -0.999 19.5-139.9-138.9 140.6 7.8 14.7 78.6 87 107 A T E > -H 69 0C 30 -2,-0.4 4,-3.0 -18,-0.2 5,-0.2 -0.311 44.4 -98.3 -75.7 173.1 10.6 12.2 78.6 88 108 A L H > S+ 0 0 4 -20,-0.5 4,-2.3 -22,-0.4 5,-0.2 0.945 128.5 46.7 -61.8 -46.3 12.5 11.6 75.3 89 109 A R H > S+ 0 0 22 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.934 113.9 48.7 -61.2 -44.2 10.4 8.6 74.5 90 110 A G H > S+ 0 0 15 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.927 111.0 48.7 -60.5 -47.5 7.2 10.5 75.4 91 111 A A H <>S+ 0 0 0 -4,-3.0 5,-3.0 1,-0.2 -1,-0.2 0.879 114.9 46.8 -61.1 -39.1 8.1 13.5 73.3 92 112 A I H ><5S+ 0 0 0 -4,-2.3 3,-0.9 -5,-0.2 -2,-0.2 0.927 112.7 49.1 -64.4 -46.8 8.9 11.1 70.4 93 113 A Q H 3<5S+ 0 0 43 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.787 117.5 37.8 -72.2 -31.5 5.7 9.1 70.8 94 114 A V T 3<5S- 0 0 12 -4,-2.3 -1,-0.3 -5,-0.2 3,-0.2 0.360 110.0-123.8 -94.0 7.0 3.3 12.1 71.0 95 115 A S T < 5 - 0 0 19 -3,-0.9 2,-2.1 1,-0.2 -3,-0.2 0.928 29.2-161.0 47.8 57.2 5.4 13.8 68.3 96 116 A A >>< - 0 0 0 -5,-3.0 4,-1.5 1,-0.2 3,-1.1 -0.433 9.1-173.8 -71.3 82.3 6.0 16.9 70.5 97 117 A V H 3> S+ 0 0 20 -2,-2.1 4,-2.7 1,-0.2 3,-0.2 0.852 76.7 52.3 -45.3 -51.8 7.0 19.3 67.7 98 118 A P H 3> S+ 0 0 26 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.805 105.4 55.4 -66.5 -26.4 7.9 22.3 70.0 99 119 A V H <> S+ 0 0 7 -3,-1.1 4,-1.6 2,-0.2 -2,-0.2 0.928 114.0 40.7 -62.7 -45.3 10.3 20.1 72.1 100 120 A F H X S+ 0 0 5 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.798 109.0 59.6 -77.0 -30.7 12.2 19.1 69.0 101 121 A Q H X S+ 0 0 53 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.926 109.1 45.2 -56.3 -48.0 12.0 22.6 67.5 102 122 A Q H X S+ 0 0 88 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.858 110.6 53.0 -67.0 -35.9 13.9 23.9 70.6 103 123 A I H X S+ 0 0 5 -4,-1.6 4,-2.5 1,-0.2 -2,-0.2 0.964 111.1 48.2 -60.3 -46.7 16.4 21.0 70.4 104 124 A A H X S+ 0 0 3 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.863 107.8 54.0 -60.2 -43.9 17.0 21.9 66.8 105 125 A R H < S+ 0 0 100 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.917 112.1 44.7 -55.7 -45.0 17.5 25.6 67.7 106 126 A E H < S+ 0 0 96 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.842 110.2 53.7 -73.4 -36.7 20.2 24.7 70.2 107 127 A V H < S- 0 0 4 -4,-2.5 4,-0.5 -5,-0.2 -1,-0.2 0.968 103.5-155.9 -55.1 -52.8 21.8 22.2 67.9 108 128 A G X - 0 0 18 -4,-2.7 4,-2.4 -5,-0.2 5,-0.2 0.076 26.4 -78.2 86.8 157.8 22.1 25.1 65.4 109 129 A E H > S+ 0 0 123 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.851 123.5 53.4 -61.5 -41.3 22.3 25.0 61.6 110 130 A V H > S+ 0 0 103 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.953 115.0 39.7 -63.8 -49.7 26.1 24.2 61.3 111 131 A R H > S+ 0 0 91 -4,-0.5 4,-2.4 2,-0.2 5,-0.2 0.889 114.1 54.0 -68.7 -39.0 25.9 21.1 63.5 112 132 A M H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.938 109.9 47.5 -58.8 -47.5 22.5 20.0 62.0 113 133 A Q H X S+ 0 0 65 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.917 110.6 52.7 -56.0 -48.1 24.0 20.2 58.5 114 134 A K H X S+ 0 0 96 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.918 112.2 43.6 -57.3 -50.1 27.1 18.2 59.6 115 135 A Y H X S+ 0 0 23 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.866 110.2 53.9 -69.0 -39.2 25.1 15.4 61.1 116 136 A L H <>S+ 0 0 0 -4,-2.4 5,-2.3 -5,-0.2 4,-0.4 0.842 111.0 48.9 -63.6 -30.0 22.7 15.1 58.3 117 137 A K H ><5S+ 0 0 132 -4,-1.9 3,-1.0 -5,-0.2 -2,-0.2 0.934 112.2 47.4 -69.9 -47.2 25.7 14.8 56.0 118 138 A K H 3<5S+ 0 0 110 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.883 116.2 44.6 -56.8 -41.5 27.2 12.1 58.3 119 139 A F T 3<5S- 0 0 8 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.482 102.6-131.8 -82.3 -5.1 23.8 10.2 58.4 120 140 A S T < 5 - 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0 0 121 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.246 45.1-158.8 -55.8 140.2 16.6 -32.2 72.8 324 97 B R - 0 0 49 2,-0.1 6,-0.1 -3,-0.1 5,-0.0 -0.770 32.2-103.6-117.0 166.9 15.7 -29.5 75.4 325 98 B A S S+ 0 0 93 -2,-0.3 2,-0.4 1,-0.1 3,-0.1 0.733 107.4 34.7 -62.3 -24.3 13.3 -29.5 78.3 326 99 B M S > S- 0 0 89 1,-0.1 3,-1.5 0, 0.0 4,-0.4 -0.998 72.0-136.7-134.9 139.2 10.8 -27.3 76.3 327 100 B K G > S+ 0 0 158 -2,-0.4 3,-1.9 1,-0.3 -1,-0.1 0.867 105.1 64.2 -55.0 -40.4 10.0 -27.2 72.6 328 101 B Q G 3 S+ 0 0 70 1,-0.3 -1,-0.3 -3,-0.1 15,-0.1 0.664 100.5 52.7 -63.4 -16.2 10.0 -23.4 72.7 329 102 B W G < S+ 0 0 22 -3,-1.5 2,-2.1 1,-0.1 -1,-0.3 0.581 82.8 94.5 -89.7 -12.6 13.8 -23.6 73.6 330 103 B E S < S+ 0 0 64 -3,-1.9 2,-0.3 -4,-0.4 -1,-0.1 -0.404 77.5 64.6 -84.4 65.9 14.5 -25.9 70.6 331 104 B R S S- 0 0 80 -2,-2.1 2,-0.1 -14,-0.1 -11,-0.1 -0.955 95.1 -77.1-171.6 156.4 15.5 -23.0 68.2 332 105 B D - 0 0 68 -2,-0.3 2,-0.4 -13,-0.1 -14,-0.2 -0.450 54.6-164.1 -60.0 140.7 18.1 -20.3 67.7 333 106 B L E -P 317 0F 6 -16,-1.6 -16,-3.4 -2,-0.1 2,-0.1 -0.989 17.5-137.9-137.3 140.5 17.3 -17.4 70.0 334 107 B T E > -P 316 0F 30 -2,-0.4 4,-3.3 -18,-0.2 5,-0.2 -0.328 43.9 -95.8 -77.9 173.6 18.3 -13.7 70.3 335 108 B L H > S+ 0 0 3 -20,-0.5 4,-2.4 -22,-0.5 5,-0.2 0.957 131.1 42.3 -56.2 -51.5 19.1 -12.2 73.7 336 109 B R H > S+ 0 0 29 -23,-0.3 4,-3.4 1,-0.2 -1,-0.2 0.928 114.7 53.4 -63.1 -40.6 15.6 -10.9 74.0 337 110 B G H > S+ 0 0 19 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.930 110.1 45.3 -54.0 -51.4 14.3 -14.3 72.6 338 111 B A H <>S+ 0 0 0 -4,-3.3 5,-2.7 1,-0.2 -1,-0.2 0.901 117.2 46.4 -62.7 -42.4 16.3 -16.3 75.2 339 112 B I H ><5S+ 0 0 1 -4,-2.4 3,-1.1 -5,-0.2 -2,-0.2 0.918 111.1 51.5 -63.1 -45.9 15.1 -14.0 78.0 340 113 B Q H 3<5S+ 0 0 55 -4,-3.4 -2,-0.2 1,-0.3 -1,-0.2 0.750 117.3 36.5 -74.2 -26.9 11.4 -14.0 76.8 341 114 B V T 3<5S- 0 0 28 -4,-1.9 -1,-0.3 -5,-0.2 3,-0.2 0.252 108.8-122.8-101.0 10.8 11.0 -17.8 76.7 342 115 B S T < 5 - 0 0 17 -3,-1.1 2,-1.7 1,-0.2 -3,-0.2 0.906 31.2-163.0 46.9 53.3 13.3 -18.2 79.8 343 116 B A >>< - 0 0 0 -5,-2.7 4,-1.6 1,-0.2 3,-0.7 -0.476 7.5-172.2 -71.1 84.7 15.7 -20.5 77.9 344 117 B V H 3> S+ 0 0 32 -2,-1.7 4,-2.4 1,-0.2 5,-0.2 0.865 78.6 53.6 -41.9 -53.7 17.5 -22.1 80.9 345 118 B P H 3> S+ 0 0 28 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.825 105.7 54.1 -59.9 -36.0 20.2 -23.9 78.9 346 119 B V H <> S+ 0 0 6 -3,-0.7 4,-1.9 1,-0.2 -2,-0.2 0.954 114.7 40.2 -60.3 -50.6 21.3 -20.7 77.1 347 120 B F H X S+ 0 0 7 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.752 109.7 59.0 -73.3 -25.1 21.8 -19.0 80.4 348 121 B Q H X S+ 0 0 50 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.883 108.3 46.8 -64.7 -40.1 23.4 -22.0 82.0 349 122 B Q H X S+ 0 0 83 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.912 109.8 53.1 -70.6 -41.9 26.1 -21.9 79.3 350 123 B I H X S+ 0 0 4 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.955 110.9 47.5 -52.6 -52.8 26.5 -18.2 79.8 351 124 B A H X S+ 0 0 3 -4,-2.3 4,-3.2 1,-0.2 -2,-0.2 0.872 107.6 55.2 -56.8 -44.2 27.1 -18.8 83.6 352 125 B R H < S+ 0 0 98 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.924 111.9 45.1 -56.1 -41.8 29.5 -21.6 82.9 353 126 B E H < S+ 0 0 97 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.847 111.7 49.9 -75.5 -36.5 31.6 -19.2 80.8 354 127 B V H < S- 0 0 5 -4,-2.5 4,-0.5 -5,-0.2 -2,-0.2 0.973 103.0-159.1 -59.3 -51.4 31.4 -16.3 83.2 355 128 B G X - 0 0 20 -4,-3.2 4,-2.7 -5,-0.2 5,-0.2 0.019 28.7 -74.9 84.4 164.2 32.5 -18.8 86.0 356 129 B E H > S+ 0 0 138 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.868 124.5 52.9 -68.0 -41.3 32.1 -18.6 89.7 357 130 B V H > S+ 0 0 118 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.949 116.6 38.5 -61.8 -50.5 34.8 -16.0 90.5 358 131 B R H > S+ 0 0 88 -4,-0.5 4,-2.3 2,-0.2 5,-0.2 0.913 116.8 51.6 -66.7 -42.9 33.4 -13.4 88.0 359 132 B M H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.910 111.6 48.0 -55.0 -45.2 29.8 -14.3 88.9 360 133 B Q H X S+ 0 0 71 -4,-2.9 4,-1.6 -5,-0.2 -2,-0.2 0.908 110.0 53.2 -64.6 -44.3 30.5 -13.8 92.6 361 134 B K H X S+ 0 0 93 -4,-2.2 4,-2.6 -5,-0.2 3,-0.3 0.947 111.5 44.0 -53.1 -56.5 32.3 -10.5 91.9 362 135 B Y H X S+ 0 0 24 -4,-2.3 4,-3.3 1,-0.2 -1,-0.2 0.868 109.7 53.7 -65.5 -37.8 29.3 -9.0 90.0 363 136 B L H <>S+ 0 0 0 -4,-2.0 5,-2.8 2,-0.2 4,-0.3 0.841 111.5 48.2 -68.1 -29.2 26.6 -10.2 92.4 364 137 B K H ><5S+ 0 0 144 -4,-1.6 3,-1.3 -3,-0.3 -2,-0.2 0.936 112.5 47.4 -66.6 -51.5 28.6 -8.5 95.1 365 138 B K H 3<5S+ 0 0 106 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.909 116.9 44.8 -53.4 -42.5 28.9 -5.4 93.0 366 139 B F T 3<5S- 0 0 7 -4,-3.3 -1,-0.3 -5,-0.1 -2,-0.2 0.492 102.7-131.6 -79.7 -6.2 25.1 -5.6 92.3 367 140 B S T < 5 + 0 0 73 -3,-1.3 2,-1.0 -4,-0.3 -3,-0.2 0.934 41.6 179.9 45.4 51.3 24.2 -6.3 96.0 368 141 B Y > < - 0 0 0 -5,-2.8 3,-1.5 -6,-0.1 -1,-0.2 -0.712 41.6 -69.3 -91.7 98.6 22.1 -9.2 94.5 369 142 B G T 3 S- 0 0 12 -2,-1.0 19,-0.2 1,-0.2 17,-0.1 -0.189 103.1 -24.0 63.4-147.2 20.3 -11.1 97.2 370 143 B N T 3 S- 0 0 59 17,-2.3 -1,-0.2 2,-0.1 18,-0.1 0.386 80.8-133.3 -80.2 3.2 22.3 -13.3 99.6 371 144 B Q < + 0 0 57 -3,-1.5 2,-0.8 16,-0.3 -2,-0.1 0.720 55.0 148.4 52.3 26.2 25.0 -13.4 96.9 372 145 B N + 0 0 52 13,-0.2 -1,-0.2 15,-0.2 13,-0.1 -0.810 22.7 174.1 -96.7 106.0 25.2 -17.2 97.5 373 146 B I > + 0 0 18 -2,-0.8 3,-0.6 12,-0.1 7,-0.2 0.069 32.2 133.4-100.2 24.5 26.1 -19.0 94.3 374 147 B S T 3 + 0 0 66 1,-0.2 11,-2.2 6,-0.1 12,-0.4 -0.434 43.7 63.2 -68.8 150.3 26.5 -22.5 95.9 375 148 B G T 3 S- 0 0 50 9,-0.2 -1,-0.2 10,-0.1 2,-0.1 0.210 117.1 -47.3 121.5 -11.0 24.8 -25.4 94.1 376 149 B G X> - 0 0 33 -3,-0.6 3,-1.9 1,-0.1 4,-1.5 -0.079 55.9-100.6 116.9 136.5 26.7 -25.4 90.8 377 150 B I T 34 S+ 0 0 45 1,-0.3 4,-0.1 2,-0.2 -22,-0.1 0.728 122.6 46.5 -60.9 -19.8 27.5 -22.6 88.5 378 151 B D T 34 S+ 0 0 46 1,-0.1 -1,-0.3 -27,-0.1 -30,-0.1 0.242 122.6 27.2-110.5 12.5 24.6 -23.6 86.3 379 152 B K T X>>S+ 0 0 82 -3,-1.9 4,-3.1 -6,-0.2 5,-1.0 0.373 78.2 106.6-151.7 6.6 21.8 -24.1 88.8 380 153 B F H 3X5S+ 0 0 4 -4,-1.5 6,-1.2 1,-0.2 4,-0.6 0.870 87.9 48.3 -57.2 -36.9 22.3 -21.9 91.9 381 154 B A H 345S+ 0 0 13 2,-0.1 -88,-2.3 1,-0.1 -1,-0.2 0.724 122.2 32.3 -78.0 -22.1 19.5 -19.6 90.8 382 155 B L H <45S- 0 0 58 -3,-0.6 -2,-0.2 -90,-0.1 -1,-0.1 0.777 144.0 -2.1-106.2 -37.8 17.0 -22.3 90.2 383 156 B E H <5S+ 0 0 129 -4,-3.1 -3,-0.2 -90,-0.1 -2,-0.1 0.285 114.6 79.0-139.8 14.3 17.8 -25.1 92.7 384 157 B G S < -O 289 0E 12 -2,-0.3 4,-2.1 -100,-0.3 -100,-0.2 -0.502 26.6-113.2 -89.0 165.4 13.7 -10.5 98.4 390 163 B A H > S+ 0 0 0 -102,-0.5 4,-2.0 -105,-0.4 -103,-0.2 0.830 119.2 54.0 -61.7 -38.0 11.1 -8.4 96.6 391 164 B V H > S+ 0 0 34 -105,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.928 109.3 47.3 -62.8 -46.4 12.6 -5.3 98.2 392 165 B N H > S+ 0 0 23 -106,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.876 107.9 58.0 -62.8 -37.4 16.1 -6.2 96.9 393 166 B Q H X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.2 5,-0.2 0.961 107.9 44.6 -57.9 -51.3 14.5 -6.9 93.4 394 167 B V H X S+ 0 0 1 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.858 113.6 50.8 -62.9 -33.6 13.1 -3.3 93.1 395 168 B E H X S+ 0 0 83 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.927 112.7 46.7 -66.5 -46.4 16.4 -1.8 94.4 396 169 B F H X S+ 0 0 2 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.935 113.3 48.5 -58.6 -50.5 18.3 -3.8 91.8 397 170 B L H X S+ 0 0 0 -4,-3.1 4,-3.0 1,-0.2 -2,-0.2 0.862 109.5 52.0 -62.9 -36.2 15.9 -2.8 89.1 398 171 B E H X S+ 0 0 17 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.917 108.0 51.8 -66.3 -44.0 16.0 0.9 90.0 399 172 B S H <>S+ 0 0 39 -4,-2.2 5,-3.7 2,-0.2 6,-0.6 0.909 112.1 47.5 -54.6 -44.6 19.8 0.7 89.8 400 173 B L H ><5S+ 0 0 0 -4,-2.1 3,-2.2 3,-0.2 -2,-0.2 0.953 109.5 51.8 -62.9 -49.4 19.5 -0.8 86.3 401 174 B Y H 3<5S+ 0 0 25 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.893 113.3 44.8 -54.6 -42.8 16.9 1.7 85.2 402 175 B L T 3<5S- 0 0 49 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.311 112.1-121.0 -82.7 7.4 19.3 4.5 86.3 403 176 B N T < 5S+ 0 0 25 -3,-2.2 -3,-0.2 -5,-0.1 4,-0.2 0.855 74.5 132.0 50.3 39.2 22.3 2.7 84.6 404 177 B K < + 0 0 157 -5,-3.7 -4,-0.2 -6,-0.2 -5,-0.1 0.437 29.2 111.9-101.7 -0.7 23.9 2.7 88.1 405 178 B L S S- 0 0 14 -6,-0.6 2,-2.9 1,-0.1 7,-0.1 -0.336 88.8 -96.8 -68.6 154.6 24.9 -0.9 88.2 406 179 B S S S+ 0 0 58 -44,-0.2 2,-0.3 -41,-0.1 -1,-0.1 -0.407 98.5 85.2 -74.3 70.1 28.6 -1.7 88.1 407 180 B A S S- 0 0 17 -2,-2.9 -104,-0.1 -4,-0.2 -105,-0.0 -0.957 90.6 -74.3-164.0 157.3 28.5 -2.2 84.3 408 181 B S > - 0 0 46 -2,-0.3 4,-1.8 1,-0.1 5,-0.2 -0.305 36.6-123.6 -63.6 146.8 28.7 -0.1 81.2 409 182 B K H > S+ 0 0 46 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.911 113.0 58.6 -50.4 -45.2 25.7 2.1 80.3 410 183 B E H > S+ 0 0 66 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.919 106.1 46.0 -56.2 -48.5 25.7 0.3 76.9 411 184 B N H > S+ 0 0 18 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.831 114.3 47.6 -64.6 -34.9 25.3 -3.2 78.5 412 185 B Q H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.907 111.7 51.1 -73.0 -42.0 22.5 -2.0 80.9 413 186 B L H X S+ 0 0 4 -4,-3.3 4,-2.1 1,-0.2 -2,-0.2 0.912 108.5 52.6 -54.5 -46.1 20.8 -0.3 77.9 414 187 B I H X S+ 0 0 6 -4,-2.6 4,-1.4 -5,-0.2 -2,-0.2 0.906 112.5 44.1 -60.5 -40.1 21.0 -3.5 75.9 415 188 B V H X S+ 0 0 0 -4,-1.6 4,-1.1 2,-0.2 -2,-0.2 0.892 108.7 56.9 -75.8 -40.2 19.4 -5.5 78.8 416 189 B K H >< S+ 0 0 0 -4,-2.7 3,-1.3 1,-0.2 4,-0.4 0.960 108.8 45.4 -52.3 -52.8 16.7 -3.0 79.4 417 190 B E H >< S+ 0 0 28 -4,-2.1 3,-1.0 1,-0.3 -1,-0.2 0.844 109.5 56.3 -62.8 -32.6 15.4 -3.1 75.8 418 191 B A H 3< S+ 0 0 7 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.701 105.4 54.9 -68.1 -20.4 15.6 -6.9 75.9 419 192 B L T << S+ 0 0 0 -3,-1.3 12,-2.6 -4,-1.1 2,-0.3 0.481 74.4 121.8 -94.1 -4.7 13.2 -6.7 78.9 420 193 B V E < +L 430 0D 0 -3,-1.0 10,-0.3 -4,-0.4 3,-0.1 -0.441 26.4 164.5 -62.3 122.5 10.5 -4.6 77.2 421 194 B T E + 0 0 35 8,-2.7 2,-0.3 1,-0.3 9,-0.2 0.625 62.0 22.4-116.1 -20.0 7.2 -6.7 77.5 422 195 B E E -L 429 0D 82 7,-1.6 7,-3.1 -247,-0.1 2,-0.5 -0.949 57.6-167.8-150.8 131.2 4.5 -4.1 76.7 423 196 B A E +L 428 0D 19 -2,-0.3 -247,-0.2 -247,-0.3 5,-0.2 -0.973 13.4 165.9-120.5 121.4 4.5 -0.8 74.9 424 197 B A - 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