==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-FEB-11 3QNB . COMPND 2 MOLECULE: OXACILLINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR F.DE LUCA,M.BENVENUTI,F.CARBONI,C.POZZI,G.M.ROSSOLINI,S.MANG . 967 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40110.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 701 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 183 18.9 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 . 0 0.0 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 . 56 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 140 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 252 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.5 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 6 2 4 0 0 0 10 6 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 3 5 6 2 0 0 4 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 5 0 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 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 95 0, 0.0 30,-3.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -40.3 47.8 3.9 -14.0 2 22 A I E -a 31 0A 69 28,-0.2 2,-0.4 22,-0.0 30,-0.2 -0.959 360.0-169.4-143.5 126.5 45.4 6.9 -14.2 3 23 A T E -a 32 0A 92 28,-2.2 30,-2.3 -2,-0.4 2,-0.4 -0.832 22.5-126.7-115.4 139.5 45.9 10.7 -14.2 4 24 A E E -a 33 0A 90 -2,-0.4 2,-0.4 28,-0.2 30,-0.2 -0.739 18.5-170.8 -88.0 136.6 43.2 13.4 -13.9 5 25 A N > + 0 0 52 28,-3.0 3,-1.4 -2,-0.4 4,-0.2 -0.818 7.5 177.3-125.1 93.9 43.0 16.2 -16.5 6 26 A T G > S+ 0 0 90 -2,-0.4 3,-1.5 1,-0.3 4,-0.3 0.692 72.0 76.6 -77.8 -15.0 40.5 18.9 -15.5 7 27 A S G > S+ 0 0 76 1,-0.3 3,-2.2 2,-0.2 -1,-0.3 0.857 83.2 69.3 -57.5 -31.4 41.3 21.1 -18.5 8 28 A W G X S+ 0 0 17 -3,-1.4 3,-1.7 1,-0.3 4,-0.4 0.730 78.1 78.0 -62.3 -24.2 39.2 18.6 -20.5 9 29 A N G X> S+ 0 0 62 -3,-1.5 4,-1.5 1,-0.3 3,-1.0 0.721 77.8 75.2 -55.6 -22.9 36.1 19.9 -18.7 10 30 A K H <> S+ 0 0 169 -3,-2.2 4,-0.8 -4,-0.3 -1,-0.3 0.882 93.2 51.1 -49.7 -45.5 36.3 22.9 -21.1 11 31 A E H <4 S+ 0 0 78 -3,-1.7 4,-0.3 -4,-0.3 -1,-0.2 0.663 112.4 46.6 -68.5 -19.3 35.0 20.6 -23.8 12 32 A F H <4>S+ 0 0 8 -3,-1.0 5,-3.5 -4,-0.4 -1,-0.2 0.675 101.3 67.6 -94.2 -24.5 32.0 19.6 -21.6 13 33 A S H ><5S+ 0 0 89 -4,-1.5 3,-0.8 -3,-0.2 -2,-0.2 0.825 86.6 59.5 -79.0 -38.6 31.1 23.0 -20.4 14 34 A A T 3<5S+ 0 0 94 -4,-0.8 -1,-0.2 1,-0.3 -2,-0.1 0.922 118.8 33.6 -54.9 -44.5 29.7 24.8 -23.5 15 35 A E T 3 5S- 0 0 93 -4,-0.3 -1,-0.3 -3,-0.1 -2,-0.2 0.372 111.3-121.7 -93.5 3.6 27.0 22.2 -23.8 16 36 A A T < 5 + 0 0 80 -3,-0.8 2,-0.4 1,-0.2 -3,-0.2 0.953 48.4 176.2 51.6 57.1 26.7 21.7 -20.1 17 37 A V < - 0 0 14 -5,-3.5 2,-0.7 -8,-0.2 -1,-0.2 -0.799 28.9-154.0 -96.6 131.3 27.6 17.9 -20.3 18 38 A N + 0 0 110 -2,-0.4 199,-2.3 199,-0.3 2,-0.3 -0.913 52.0 111.3 -94.9 112.9 28.0 15.7 -17.3 19 39 A G E -B 216 0A 6 -2,-0.7 2,-0.3 197,-0.2 197,-0.3 -0.970 53.9-123.0-169.5 176.6 30.3 13.0 -18.6 20 40 A V E -B 215 0A 0 195,-2.5 195,-2.3 -2,-0.3 2,-0.4 -0.993 8.5-161.9-141.9 141.9 33.7 11.2 -18.5 21 41 A F E -B 214 0A 0 -2,-0.3 13,-1.0 193,-0.2 2,-0.4 -0.981 6.0-169.7-117.4 137.1 36.4 10.4 -21.1 22 42 A V E +BC 213 33A 1 191,-2.3 191,-2.2 -2,-0.4 2,-0.4 -1.000 9.8 179.4-124.1 126.6 39.0 7.8 -20.4 23 43 A L E -BC 212 32A 9 9,-2.5 9,-2.6 -2,-0.4 2,-0.4 -0.999 3.0-175.2-133.7 130.1 41.9 7.7 -22.9 24 44 A a E -BC 211 31A 0 187,-2.9 187,-2.3 -2,-0.4 2,-0.5 -0.984 18.0-141.8-130.1 131.6 44.9 5.3 -22.8 25 45 A K E S-B 210 0A 90 5,-1.7 2,-2.3 -2,-0.4 185,-0.2 -0.845 80.0 -25.4 -88.1 127.1 48.0 5.0 -24.9 26 46 A S S S+ 0 0 63 183,-3.2 2,-0.3 -2,-0.5 184,-0.1 -0.159 130.7 8.9 75.7 -46.1 49.2 1.4 -25.7 27 47 A S S > S- 0 0 35 -2,-2.3 3,-1.4 3,-0.2 -2,-0.1 -0.953 80.6 -98.4-157.2 168.4 47.7 -0.2 -22.6 28 48 A S T 3 S+ 0 0 31 -2,-0.3 3,-0.3 1,-0.3 120,-0.1 0.396 108.5 83.4 -76.5 6.3 45.3 0.5 -19.6 29 49 A K T 3 S+ 0 0 147 1,-0.2 -1,-0.3 -4,-0.1 2,-0.2 0.560 94.0 42.1 -84.0 -11.4 48.5 1.0 -17.6 30 50 A S S < S+ 0 0 65 -3,-1.4 -5,-1.7 -5,-0.2 2,-0.3 -0.666 80.1 149.6-138.1 88.9 48.7 4.7 -18.8 31 51 A a E -aC 2 24A 12 -30,-3.2 -28,-2.2 -3,-0.3 2,-0.3 -0.785 26.9-160.4-115.4 153.6 45.3 6.4 -18.9 32 52 A A E +aC 3 23A 20 -9,-2.6 -9,-2.5 -2,-0.3 2,-0.3 -0.956 12.6 176.4-128.3 153.6 44.0 9.9 -18.4 33 53 A T E -aC 4 22A 0 -30,-2.3 -28,-3.0 -2,-0.3 3,-0.2 -0.981 35.7-134.3-148.0 155.9 40.5 11.0 -17.6 34 54 A N S S+ 0 0 4 -13,-1.0 2,-0.3 -2,-0.3 -25,-0.1 0.684 101.1 28.8 -79.4 -19.4 38.7 14.3 -16.8 35 55 A D > - 0 0 57 -14,-0.4 4,-2.4 1,-0.1 -1,-0.2 -0.859 59.7-168.9-149.3 102.4 37.0 12.8 -13.8 36 56 A L H > S+ 0 0 71 -2,-0.3 4,-0.9 -3,-0.2 -1,-0.1 0.870 90.5 52.6 -60.0 -38.5 38.4 10.0 -11.6 37 57 A A H >4 S+ 0 0 79 1,-0.2 3,-1.0 2,-0.2 4,-0.5 0.976 114.4 38.9 -65.0 -53.6 35.2 9.4 -9.7 38 58 A R H >4 S+ 0 0 21 1,-0.3 3,-1.2 2,-0.2 105,-0.4 0.845 104.2 69.6 -71.3 -29.2 33.0 9.1 -12.8 39 59 A A H 3< S+ 0 0 1 -4,-2.4 105,-2.0 1,-0.3 104,-0.4 0.824 108.5 37.8 -52.4 -35.5 35.6 7.1 -14.7 40 60 A S T << S+ 0 0 80 -3,-1.0 -1,-0.3 -4,-0.9 2,-0.2 0.433 91.6 109.3-100.1 -1.2 35.0 4.2 -12.3 41 61 A K < - 0 0 119 -3,-1.2 102,-0.6 -4,-0.5 2,-0.4 -0.549 67.5-128.5 -76.8 141.0 31.2 4.6 -11.9 42 62 A E E +G 142 0B 78 -2,-0.2 2,-0.3 100,-0.2 100,-0.3 -0.776 29.8 177.5-101.5 131.7 29.2 1.8 -13.5 43 63 A Y E -G 141 0B 36 98,-2.4 98,-2.5 -2,-0.4 0, 0.0 -0.888 42.8 -80.2-126.1 156.7 26.4 2.6 -16.0 44 64 A L - 0 0 2 -2,-0.3 96,-0.2 96,-0.2 145,-0.2 -0.334 37.9-144.3 -53.0 130.9 24.0 0.5 -18.1 45 65 A P > + 0 0 0 0, 0.0 3,-1.9 0, 0.0 4,-0.2 0.750 27.2 177.9 -75.7 -22.1 26.0 -0.6 -21.2 46 66 A A G > S- 0 0 1 88,-1.6 3,-2.5 1,-0.2 4,-0.2 -0.194 71.4 -7.1 47.9-140.8 23.0 -0.4 -23.7 47 67 A S G > S+ 0 0 14 1,-0.3 3,-1.7 2,-0.2 -1,-0.2 0.603 121.4 78.4 -67.3 -7.7 24.2 -1.2 -27.2 48 68 A T G X S+ 0 0 0 -3,-1.9 3,-1.8 1,-0.3 -1,-0.3 0.794 81.6 71.8 -62.4 -24.4 27.9 -1.3 -26.2 49 69 A F G <> S+ 0 0 0 -3,-2.5 4,-2.3 1,-0.3 -1,-0.3 0.656 74.6 82.2 -64.1 -14.2 26.9 -4.7 -24.9 50 70 A X H <> S+ 0 0 0 -3,-1.7 4,-2.2 1,-0.2 -1,-0.3 0.797 83.1 64.0 -60.5 -26.3 26.6 -5.9 -28.6 51 71 A I H <> S+ 0 0 3 -3,-1.8 4,-1.8 -4,-0.2 -1,-0.2 0.994 110.5 31.0 -63.0 -63.1 30.4 -6.3 -28.4 52 72 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.893 118.7 58.1 -60.3 -34.9 30.6 -9.1 -25.8 53 73 A N H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.907 106.7 47.4 -63.2 -39.6 27.1 -10.5 -27.0 54 74 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.882 112.4 48.9 -67.5 -40.4 28.4 -11.0 -30.5 55 75 A I H X S+ 0 0 0 -4,-1.8 4,-2.8 -5,-0.2 -2,-0.2 0.904 113.7 45.9 -64.2 -44.5 31.6 -12.7 -29.3 56 76 A I H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 6,-0.3 0.871 110.1 55.3 -65.7 -38.6 29.6 -15.0 -27.0 57 77 A G H <>S+ 0 0 0 -4,-2.3 6,-2.4 -5,-0.2 5,-1.4 0.914 113.4 42.1 -58.3 -43.5 27.1 -15.7 -29.9 58 78 A L H ><5S+ 0 0 10 -4,-2.1 3,-1.0 4,-0.2 -2,-0.2 0.905 112.1 52.7 -69.8 -45.6 30.0 -16.8 -32.1 59 79 A E H 3<5S+ 0 0 57 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.878 114.0 43.4 -61.6 -36.0 31.8 -18.8 -29.3 60 80 A T T 3<5S- 0 0 29 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.487 113.2-116.0 -87.7 -6.3 28.6 -20.8 -28.6 61 81 A G T < 5S+ 0 0 55 -3,-1.0 -3,-0.2 -4,-0.4 -4,-0.1 0.542 83.4 121.8 81.5 6.6 27.7 -21.3 -32.3 62 82 A V S - 0 0 41 102,-0.0 3,-1.5 99,-0.0 -1,-0.2 -0.936 68.7 -68.1-170.7-173.5 30.2 -16.9 -38.8 66 86 A E T 3 S+ 0 0 27 -2,-0.3 22,-0.6 1,-0.3 23,-0.4 0.632 124.9 59.4 -69.9 -11.4 30.8 -13.4 -40.0 67 87 A H T 3 S+ 0 0 51 20,-0.1 -1,-0.3 21,-0.1 2,-0.1 0.362 72.6 126.5 -98.5 6.5 28.7 -14.1 -43.1 68 88 A Q < - 0 0 56 -3,-1.5 20,-0.5 1,-0.1 2,-0.5 -0.403 51.1-144.2 -68.0 133.9 25.4 -15.0 -41.4 69 89 A V - 0 0 42 18,-0.2 2,-0.8 -2,-0.1 18,-0.2 -0.866 1.1-147.6-100.3 131.9 22.5 -13.0 -42.5 70 90 A F B -H 86 0C 28 16,-3.8 16,-2.2 -2,-0.5 2,-0.2 -0.895 22.6-146.4 -98.9 108.8 19.8 -12.1 -40.0 71 91 A K - 0 0 157 -2,-0.8 2,-0.5 14,-0.2 14,-0.1 -0.563 7.3-130.5 -79.6 139.8 16.5 -12.0 -41.9 72 92 A W - 0 0 78 -2,-0.2 13,-0.1 1,-0.1 11,-0.1 -0.792 12.7-152.9 -83.8 128.9 13.7 -9.6 -41.0 73 93 A D - 0 0 122 -2,-0.5 -1,-0.1 2,-0.1 10,-0.0 0.598 44.5-102.2 -79.1 -14.3 10.4 -11.6 -40.8 74 94 A G S S+ 0 0 45 1,-0.4 3,-0.1 10,-0.1 -2,-0.1 0.353 80.0 132.0 102.9 -3.4 8.2 -8.7 -41.7 75 95 A K - 0 0 144 1,-0.1 -1,-0.4 0, 0.0 -2,-0.1 -0.698 67.6-102.6 -76.5 131.1 7.0 -7.9 -38.2 76 96 A P - 0 0 111 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.111 40.5-151.1 -51.4 150.7 7.3 -4.1 -37.5 77 97 A R - 0 0 51 2,-0.1 6,-0.1 -3,-0.1 5,-0.1 -0.904 28.8-104.6-129.0 157.7 10.3 -2.9 -35.4 78 98 A A S S+ 0 0 91 -2,-0.3 2,-0.4 1,-0.1 3,-0.1 0.720 106.4 41.2 -50.3 -28.1 11.1 -0.1 -33.1 79 99 A M > - 0 0 86 1,-0.1 3,-0.9 0, 0.0 4,-0.3 -0.987 68.5-141.4-129.8 138.2 13.3 1.5 -35.8 80 100 A K G > S+ 0 0 184 -2,-0.4 3,-1.8 1,-0.2 -1,-0.1 0.903 105.6 61.2 -50.5 -45.5 12.9 2.0 -39.6 81 101 A Q G 3 S+ 0 0 92 1,-0.3 -1,-0.2 -3,-0.1 15,-0.1 0.769 100.8 53.9 -58.3 -25.9 16.7 1.3 -39.9 82 102 A W G < S+ 0 0 25 -3,-0.9 2,-1.4 1,-0.2 -1,-0.3 0.525 81.7 95.0 -84.6 -5.9 16.2 -2.3 -38.4 83 103 A E S < S+ 0 0 63 -3,-1.8 2,-0.3 -4,-0.3 -1,-0.2 -0.362 75.1 62.5 -91.3 59.6 13.5 -3.3 -40.9 84 104 A R S S- 0 0 87 -2,-1.4 2,-0.2 -14,-0.1 -11,-0.1 -0.942 96.5 -75.2-161.7 167.2 15.7 -5.1 -43.5 85 105 A D - 0 0 61 -2,-0.3 2,-0.3 -14,-0.1 -14,-0.2 -0.578 54.2-163.9 -73.0 148.7 18.0 -8.2 -43.6 86 106 A L B -H 70 0C 2 -16,-2.2 -16,-3.8 -2,-0.2 2,-0.1 -0.975 17.5-136.1-136.3 145.6 21.4 -7.5 -41.9 87 107 A T > - 0 0 29 -2,-0.3 4,-2.8 -18,-0.2 5,-0.2 -0.351 45.1 -95.5 -82.3 174.4 24.8 -9.0 -41.8 88 108 A L H > S+ 0 0 2 -22,-0.6 4,-2.5 -20,-0.5 5,-0.2 0.961 128.9 45.9 -57.6 -52.3 26.6 -9.4 -38.4 89 109 A R H > S+ 0 0 24 -23,-0.4 4,-3.2 1,-0.2 5,-0.2 0.927 112.8 50.5 -56.0 -45.8 28.5 -6.0 -39.0 90 110 A G H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.939 109.5 50.4 -60.7 -44.3 25.3 -4.3 -40.2 91 111 A A H <>S+ 0 0 0 -4,-2.8 5,-2.3 2,-0.2 -1,-0.2 0.885 114.8 44.1 -59.4 -41.2 23.4 -5.6 -37.1 92 112 A I H ><5S+ 0 0 1 -4,-2.5 3,-1.0 3,-0.2 -2,-0.2 0.952 115.8 47.0 -69.8 -46.9 26.1 -4.2 -34.8 93 113 A Q H 3<5S+ 0 0 34 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.707 115.9 41.9 -72.2 -26.0 26.5 -0.9 -36.6 94 114 A V T 3<5S- 0 0 4 -4,-2.1 -1,-0.3 -5,-0.2 3,-0.2 0.324 109.2-126.7 -99.1 8.9 22.8 -0.0 -36.8 95 115 A S T < 5 - 0 0 17 -3,-1.0 2,-1.8 -5,-0.2 -3,-0.2 0.865 30.7-164.2 45.5 51.9 22.5 -1.3 -33.2 96 116 A A >>< - 0 0 0 -5,-2.3 3,-1.4 -6,-0.2 4,-1.3 -0.399 6.2-170.6 -69.3 80.5 19.6 -3.7 -34.2 97 117 A V H 3> S+ 0 0 25 -2,-1.8 4,-1.9 1,-0.2 3,-0.4 0.798 77.5 52.8 -38.1 -55.3 18.2 -4.6 -30.7 98 118 A P H 3> S+ 0 0 34 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.771 104.7 56.8 -66.7 -23.2 15.8 -7.4 -31.7 99 119 A V H <> S+ 0 0 8 -3,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.928 112.2 42.2 -63.2 -45.6 18.6 -9.4 -33.5 100 120 A F H X S+ 0 0 0 -4,-1.3 4,-2.6 -3,-0.4 -1,-0.2 0.752 107.4 60.3 -77.3 -25.6 20.7 -9.4 -30.3 101 121 A Q H X S+ 0 0 42 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.918 108.4 45.2 -64.7 -40.4 17.7 -10.2 -28.1 102 122 A Q H X S+ 0 0 86 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.893 111.7 51.9 -69.0 -38.9 17.2 -13.4 -30.1 103 123 A I H X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.947 110.7 49.5 -58.5 -47.7 21.0 -14.1 -29.9 104 124 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.898 108.4 51.5 -61.7 -42.4 20.8 -13.6 -26.1 105 125 A R H < S+ 0 0 105 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.882 112.3 46.9 -61.0 -40.1 17.8 -16.0 -25.7 106 126 A E H < S+ 0 0 96 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.810 110.5 51.6 -73.8 -30.5 19.7 -18.7 -27.7 107 127 A V H < S- 0 0 3 -4,-2.2 4,-0.5 -5,-0.2 -2,-0.2 0.936 104.4-155.6 -64.0 -48.7 22.9 -18.1 -25.6 108 128 A G X - 0 0 21 -4,-2.7 4,-2.7 -5,-0.2 5,-0.2 0.185 25.7 -79.2 86.5 153.8 20.8 -18.5 -22.4 109 129 A E H > S+ 0 0 140 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.835 122.7 53.1 -54.2 -47.2 21.3 -17.3 -18.8 110 130 A V H > S+ 0 0 105 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.934 115.4 38.1 -64.9 -42.9 23.8 -19.9 -17.7 111 131 A R H > S+ 0 0 107 -4,-0.5 4,-2.5 2,-0.2 5,-0.2 0.923 114.7 54.5 -75.3 -39.8 26.2 -19.4 -20.5 112 132 A M H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 5,-0.2 0.946 108.8 50.3 -55.2 -49.1 25.7 -15.6 -20.6 113 133 A Q H X S+ 0 0 74 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.922 111.2 47.8 -54.1 -47.5 26.6 -15.6 -16.8 114 134 A K H X S+ 0 0 107 -4,-1.8 4,-2.7 -5,-0.2 -1,-0.2 0.890 110.4 50.8 -60.1 -49.4 29.8 -17.6 -17.3 115 135 A Y H X S+ 0 0 32 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.878 107.6 51.9 -63.1 -38.4 31.1 -15.5 -20.3 116 136 A L H <>S+ 0 0 0 -4,-2.3 5,-2.7 -5,-0.2 -1,-0.2 0.843 110.2 50.6 -68.6 -28.8 30.6 -12.2 -18.4 117 137 A K H ><5S+ 0 0 114 -4,-1.5 3,-1.3 -5,-0.2 -2,-0.2 0.951 111.7 47.4 -67.8 -49.0 32.7 -13.7 -15.5 118 138 A K H 3<5S+ 0 0 87 -4,-2.7 -2,-0.2 1,-0.3 41,-0.2 0.865 116.8 43.3 -54.7 -38.0 35.4 -14.8 -18.1 119 139 A F T 3<5S- 0 0 10 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.441 104.3-131.5 -88.4 -0.1 35.4 -11.3 -19.6 120 140 A S T < 5 - 0 0 76 -3,-1.3 2,-1.1 -4,-0.2 -3,-0.2 0.934 39.0-177.0 44.1 57.9 35.3 -9.6 -16.2 121 141 A Y > < - 0 0 0 -5,-2.7 3,-1.6 -6,-0.1 -1,-0.2 -0.681 39.0 -76.2 -97.8 95.4 32.4 -7.5 -17.6 122 142 A G T 3 S- 0 0 10 -2,-1.1 19,-0.3 1,-0.3 17,-0.1 -0.210 102.2 -19.9 61.6-145.1 31.2 -4.8 -15.1 123 143 A N T 3 S- 0 0 62 17,-2.6 -1,-0.3 2,-0.1 18,-0.1 0.457 80.5-136.7 -77.2 -1.2 29.0 -6.0 -12.2 124 144 A Q < + 0 0 50 -3,-1.6 2,-0.8 16,-0.3 -2,-0.1 0.748 50.9 150.7 54.2 27.6 28.2 -9.1 -14.2 125 145 A N + 0 0 61 13,-0.2 -1,-0.2 15,-0.2 -2,-0.1 -0.795 17.9 168.5 -95.6 107.2 24.5 -8.7 -13.2 126 146 A I + 0 0 15 -2,-0.8 3,-0.4 12,-0.1 7,-0.2 0.174 30.2 128.8-106.5 21.0 22.2 -10.2 -15.8 127 147 A S + 0 0 62 1,-0.2 11,-1.6 6,-0.1 12,-0.3 -0.357 42.5 68.6 -71.4 158.9 19.0 -10.1 -13.9 128 148 A G S S- 0 0 49 9,-0.2 -1,-0.2 10,-0.1 3,-0.1 0.441 116.6 -43.4 110.5 7.8 15.9 -8.5 -15.5 129 149 A G >> - 0 0 36 -3,-0.4 3,-2.1 1,-0.1 4,-1.3 0.248 56.7-105.0 103.9 128.4 15.2 -11.1 -18.3 130 150 A I T 34 S+ 0 0 45 1,-0.3 -1,-0.1 2,-0.2 -22,-0.1 0.713 119.1 47.1 -55.7 -28.3 17.7 -12.7 -20.7 131 151 A D T 34 S+ 0 0 29 1,-0.1 -1,-0.3 -27,-0.1 -2,-0.1 0.259 122.4 30.5-102.2 10.6 16.7 -10.5 -23.6 132 152 A K T X>>S+ 0 0 83 -3,-2.1 4,-2.8 -6,-0.2 3,-1.4 0.428 74.5 109.1-146.8 9.3 16.8 -7.2 -21.8 133 153 A F T 3<5S+ 0 0 0 -4,-1.3 6,-1.2 1,-0.3 4,-0.2 0.784 88.4 45.5 -64.5 -26.8 19.4 -7.0 -19.0 134 154 A W T 345S+ 0 0 0 2,-0.1 -88,-1.6 1,-0.1 -1,-0.3 0.455 119.4 42.7 -93.1 -4.7 21.7 -4.6 -20.9 135 155 A L T <45S- 0 0 36 -3,-1.4 56,-0.6 -90,-0.1 -2,-0.2 0.700 141.5 -8.8-108.5 -38.1 18.8 -2.4 -22.0 136 156 A E T <5S+ 0 0 120 -4,-2.8 -3,-0.2 54,-0.1 -2,-0.1 0.380 112.4 84.7-146.5 4.5 16.7 -2.1 -18.9 137 157 A G S -G 42 0B 10 -2,-0.3 4,-2.2 -100,-0.3 -100,-0.2 -0.503 26.4-113.0 -88.5 165.4 32.5 1.7 -15.9 143 163 A A H > S+ 0 0 0 -102,-0.6 4,-2.3 -105,-0.4 -103,-0.2 0.889 119.6 53.5 -60.4 -38.9 34.4 3.5 -18.6 144 164 A V H > S+ 0 0 33 -105,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.909 108.9 48.5 -62.7 -41.9 37.6 2.1 -17.1 145 165 A N H > S+ 0 0 19 -106,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.863 107.7 55.5 -65.7 -37.6 36.2 -1.4 -17.4 146 166 A Q H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.953 108.7 48.0 -59.9 -47.7 35.2 -0.8 -21.0 147 167 A V H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.899 111.0 50.2 -58.7 -41.5 38.8 0.2 -21.9 148 168 A E H X S+ 0 0 84 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.932 112.5 47.1 -62.8 -46.8 40.2 -2.9 -20.1 149 169 A F H X S+ 0 0 4 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.904 112.9 48.5 -57.5 -46.8 37.8 -5.2 -22.0 150 170 A L H X S+ 0 0 1 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.835 108.5 54.5 -67.3 -37.1 38.5 -3.5 -25.4 151 171 A E H X S+ 0 0 31 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.924 108.2 49.5 -59.7 -46.0 42.3 -3.8 -24.7 152 172 A S H <>S+ 0 0 38 -4,-2.0 5,-3.0 2,-0.2 6,-0.5 0.937 112.4 47.7 -58.2 -44.4 41.9 -7.6 -24.2 153 173 A L H ><5S+ 0 0 0 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.930 109.0 53.3 -61.5 -44.0 39.9 -7.8 -27.4 154 174 A Y H 3<5S+ 0 0 23 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.898 113.9 42.5 -58.2 -43.2 42.4 -5.9 -29.3 155 175 A L T 3<5S- 0 0 64 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.307 111.9-118.2 -82.2 3.3 45.2 -8.2 -28.1 156 176 A N T < 5S+ 0 0 29 -3,-1.6 -3,-0.2 -4,-0.2 4,-0.2 0.803 76.6 129.3 57.3 35.2 43.1 -11.4 -28.7 157 177 A K < + 0 0 154 -5,-3.0 -4,-0.2 -6,-0.2 -5,-0.1 0.390 30.5 107.0-102.8 1.0 43.3 -12.1 -25.0 158 178 A L S S- 0 0 13 -6,-0.5 2,-2.2 1,-0.1 -39,-0.1 -0.429 89.4 -97.5 -71.9 156.1 39.6 -12.6 -24.2 159 179 A S S S+ 0 0 60 -41,-0.2 2,-0.3 -44,-0.1 -1,-0.1 -0.523 96.1 89.0 -74.5 81.3 38.6 -16.3 -23.4 160 180 A A S S- 0 0 19 -2,-2.2 -104,-0.1 -4,-0.2 -105,-0.0 -0.934 89.9 -75.0-165.8 160.7 37.3 -16.8 -26.9 161 181 A S > - 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0 0 40 102,-0.0 3,-1.5 -4,-0.0 -1,-0.2 -0.930 68.6 -67.9-169.6-173.6 30.2 17.0 38.9 309 86 B E T 3 S+ 0 0 28 -2,-0.3 22,-0.5 1,-0.3 23,-0.4 0.626 124.7 59.1 -70.1 -10.9 30.8 13.4 40.1 310 87 B H T 3 S+ 0 0 52 20,-0.1 -1,-0.3 21,-0.1 2,-0.1 0.367 72.8 126.9-100.4 7.4 28.7 14.1 43.2 311 88 B Q < - 0 0 55 -3,-1.5 20,-0.5 1,-0.1 2,-0.5 -0.373 50.8-144.4 -63.5 133.5 25.4 15.0 41.4 312 89 B V E -P 330 0F 51 18,-0.2 2,-0.8 -2,-0.1 18,-0.2 -0.875 1.9-145.6-100.9 134.0 22.4 13.0 42.6 313 90 B F E -P 329 0F 24 16,-3.5 16,-1.9 -2,-0.5 2,-0.2 -0.894 24.0-144.8-100.1 105.8 19.8 12.0 40.0 314 91 B K - 0 0 165 -2,-0.8 2,-0.5 14,-0.2 14,-0.1 -0.466 5.0-131.1 -77.5 138.2 16.6 12.1 42.0 315 92 B W - 0 0 80 -2,-0.2 13,-0.1 1,-0.1 -1,-0.1 -0.823 10.8-156.8 -87.5 125.8 13.8 9.6 41.3 316 93 B D - 0 0 117 -2,-0.5 -1,-0.1 2,-0.2 10,-0.0 0.536 42.8-107.5 -78.9 -9.1 10.4 11.5 40.9 317 94 B G S S+ 0 0 39 1,-0.4 3,-0.1 10,-0.0 -2,-0.1 0.279 76.0 135.1 97.9 -10.8 8.3 8.4 41.8 318 95 B K - 0 0 145 1,-0.1 -1,-0.4 0, 0.0 -2,-0.2 -0.645 68.3 -97.7 -72.1 122.3 7.0 7.9 38.2 319 96 B P - 0 0 117 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.015 42.3-151.9 -38.2 137.6 7.3 4.1 37.5 320 97 B R - 0 0 51 2,-0.1 6,-0.1 -3,-0.1 5,-0.1 -0.879 26.9-110.3-122.3 154.4 10.4 3.0 35.5 321 98 B A S S+ 0 0 88 -2,-0.3 2,-0.4 4,-0.1 3,-0.1 0.756 104.5 41.8 -50.8 -32.5 11.1 0.1 33.1 322 99 B M S > S- 0 0 97 1,-0.1 3,-0.9 0, 0.0 4,-0.3 -0.958 71.9-139.1-122.5 140.3 13.4 -1.6 35.8 323 100 B K G > S+ 0 0 158 -2,-0.4 3,-1.6 1,-0.2 -1,-0.1 0.884 105.0 60.4 -55.1 -42.6 13.0 -2.0 39.6 324 101 B Q G 3 S+ 0 0 84 1,-0.3 -1,-0.2 13,-0.1 15,-0.1 0.709 99.6 56.1 -65.0 -19.0 16.7 -1.2 40.1 325 102 B W G < S+ 0 0 26 -3,-0.9 2,-1.6 1,-0.2 -1,-0.3 0.558 80.9 94.6 -84.7 -8.7 16.2 2.3 38.5 326 103 B E S < S+ 0 0 61 -3,-1.6 2,-0.3 -4,-0.3 -1,-0.2 -0.326 76.1 62.1 -88.5 57.4 13.5 3.3 41.0 327 104 B R S S- 0 0 79 -2,-1.6 2,-0.2 -14,-0.1 -11,-0.1 -0.942 96.4 -74.5-164.3 165.1 15.7 5.2 43.5 328 105 B D - 0 0 64 -2,-0.3 2,-0.3 -14,-0.1 -14,-0.2 -0.554 54.9-164.5 -72.0 147.1 18.0 8.2 43.7 329 106 B L E -P 313 0F 2 -16,-1.9 -16,-3.5 -2,-0.2 2,-0.1 -0.985 18.2-134.7-137.5 143.4 21.3 7.5 42.0 330 107 B T E > -P 312 0F 28 -2,-0.3 4,-2.9 -18,-0.2 5,-0.2 -0.344 44.2 -97.2 -77.4 172.7 24.9 8.9 41.9 331 108 B L H > S+ 0 0 2 -22,-0.5 4,-2.4 -20,-0.5 5,-0.2 0.957 129.1 45.9 -56.2 -53.1 26.6 9.4 38.5 332 109 B R H > S+ 0 0 23 -23,-0.4 4,-3.3 2,-0.2 5,-0.2 0.931 112.7 50.0 -55.0 -47.1 28.4 6.1 39.1 333 110 B G H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 6,-0.2 0.934 109.8 50.7 -59.2 -43.7 25.2 4.3 40.3 334 111 B A H <>S+ 0 0 0 -4,-2.9 5,-2.1 1,-0.2 -1,-0.2 0.874 114.4 44.2 -63.9 -40.2 23.3 5.5 37.2 335 112 B I H ><5S+ 0 0 1 -4,-2.4 3,-0.9 -5,-0.2 -2,-0.2 0.944 116.2 46.3 -66.0 -48.3 26.2 4.2 34.9 336 113 B Q H 3<5S+ 0 0 33 -4,-3.3 -2,-0.2 328,-0.3 -1,-0.2 0.745 116.0 42.5 -71.3 -27.8 26.5 0.8 36.7 337 114 B V T 3<5S- 0 0 3 -4,-2.3 -1,-0.2 -5,-0.2 3,-0.2 0.380 109.1-126.8 -97.8 8.2 22.8 0.0 36.9 338 115 B S T < 5 - 0 0 17 -3,-0.9 2,-1.9 -5,-0.2 -3,-0.2 0.847 30.2-163.8 49.1 49.1 22.5 1.3 33.3 339 116 B A >>< - 0 0 0 -5,-2.1 4,-1.4 -6,-0.2 3,-1.3 -0.352 6.9-171.0 -67.3 77.9 19.6 3.7 34.2 340 117 B V H 3> S+ 0 0 23 -2,-1.9 4,-2.0 1,-0.2 3,-0.3 0.792 78.1 52.6 -33.7 -56.2 18.2 4.5 30.8 341 118 B P H 3> S+ 0 0 33 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.803 104.9 55.8 -66.5 -27.2 15.8 7.4 31.8 342 119 B V H <> S+ 0 0 9 -3,-1.3 4,-1.9 2,-0.2 -2,-0.2 0.942 112.7 42.6 -60.5 -46.2 18.6 9.4 33.6 343 120 B F H X S+ 0 0 0 -4,-1.4 4,-2.6 -3,-0.3 -1,-0.2 0.766 106.7 60.8 -78.5 -24.9 20.6 9.3 30.4 344 121 B Q H X S+ 0 0 41 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.911 108.4 45.1 -61.0 -42.5 17.7 10.2 28.2 345 122 B Q H X S+ 0 0 87 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.883 111.0 52.6 -69.8 -40.8 17.3 13.4 30.2 346 123 B I H X S+ 0 0 5 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.953 110.5 49.2 -54.9 -49.1 21.0 14.1 30.0 347 124 B A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.893 108.8 51.3 -60.0 -44.2 20.8 13.6 26.2 348 125 B R H < S+ 0 0 103 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.916 112.3 47.7 -59.3 -43.3 17.8 16.0 25.8 349 126 B E H < S+ 0 0 94 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.805 110.5 50.2 -71.4 -32.3 19.7 18.6 27.8 350 127 B V H < S- 0 0 3 -4,-2.1 4,-0.5 -5,-0.2 -1,-0.2 0.921 104.5-157.4 -64.3 -46.1 22.9 18.1 25.7 351 128 B G X - 0 0 21 -4,-2.8 4,-2.4 -5,-0.2 5,-0.2 0.177 26.3 -76.5 82.2 157.1 20.7 18.5 22.6 352 129 B E H > S+ 0 0 97 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.858 121.9 52.5 -55.2 -47.5 21.2 17.4 19.0 353 130 B V H > S+ 0 0 127 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.929 115.8 39.1 -65.0 -43.1 23.8 20.0 17.8 354 131 B R H > S+ 0 0 107 -4,-0.5 4,-2.5 2,-0.2 5,-0.2 0.908 114.2 54.9 -74.3 -37.8 26.3 19.5 20.6 355 132 B M H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.957 108.5 49.6 -55.6 -50.4 25.7 15.6 20.6 356 133 B Q H X S+ 0 0 76 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.910 111.7 48.2 -52.1 -47.5 26.6 15.5 16.9 357 134 B K H X S+ 0 0 109 -4,-1.7 4,-2.6 -5,-0.2 -1,-0.2 0.910 110.3 49.9 -65.1 -47.0 29.8 17.6 17.4 358 135 B Y H X S+ 0 0 32 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.906 108.0 53.1 -63.7 -38.6 31.1 15.5 20.4 359 136 B L H <>S+ 0 0 0 -4,-2.4 5,-2.5 -5,-0.2 4,-0.2 0.861 109.9 49.5 -65.3 -33.8 30.6 12.2 18.5 360 137 B K H ><5S+ 0 0 131 -4,-1.7 3,-1.3 -5,-0.2 -2,-0.2 0.943 111.1 48.9 -65.0 -46.3 32.6 13.7 15.6 361 138 B K H 3<5S+ 0 0 82 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.852 116.1 43.4 -57.4 -36.9 35.4 14.8 18.1 362 139 B F T 3<5S- 0 0 9 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.404 104.1-130.7 -88.4 -1.9 35.4 11.3 19.7 363 140 B S T < 5 - 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