==== 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-TRANSPEPTIDASE 12-JAN-95 1CEG . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE TRANSPEPTIDAS . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR J.R.KNOX,A.P.KUZIN . 347 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13001.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 16.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 1 0.3 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 . 15 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 3 1 0 3 2 1 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 3 2 2 1 0 1 2 1 0 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 2 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 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 A 0 0 123 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-151.4 12.5 19.0 44.4 2 2 A D - 0 0 147 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.958 360.0-132.5-122.1 138.4 15.2 19.4 41.7 3 3 A L - 0 0 49 -2,-0.4 341,-0.1 1,-0.1 340,-0.1 -0.418 23.6-104.7 -89.0 155.0 18.2 17.1 41.0 4 4 A P - 0 0 58 0, 0.0 341,-0.2 0, 0.0 -1,-0.1 -0.374 56.5 -84.0 -68.2 162.7 21.9 18.0 40.5 5 5 A A - 0 0 76 339,-0.1 341,-0.4 1,-0.1 2,-0.0 -0.405 50.6-101.4 -70.1 140.7 23.0 17.8 36.8 6 6 A P - 0 0 17 0, 0.0 2,-0.9 0, 0.0 336,-0.2 -0.401 32.5-128.5 -60.5 145.2 23.9 14.3 35.5 7 7 A D > - 0 0 11 334,-2.2 4,-2.4 1,-0.2 5,-0.2 -0.805 26.7-179.9-101.6 96.2 27.7 13.8 35.4 8 8 A D H > S+ 0 0 64 -2,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.823 83.1 51.8 -65.9 -33.4 28.6 12.5 31.9 9 9 A T H > S+ 0 0 99 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.897 110.9 49.7 -69.6 -39.1 32.4 12.2 32.6 10 10 A G H > S+ 0 0 13 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.934 111.3 48.1 -63.5 -47.4 31.5 10.2 35.7 11 11 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.918 109.6 53.3 -58.7 -45.8 29.2 7.9 33.7 12 12 A Q H X S+ 0 0 121 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.911 108.3 50.5 -54.8 -44.5 31.9 7.5 31.0 13 13 A A H X S+ 0 0 47 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.891 107.6 53.6 -63.0 -39.1 34.4 6.5 33.8 14 14 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.924 110.3 46.0 -61.5 -47.2 32.0 3.9 35.1 15 15 A L H X S+ 0 0 2 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.932 112.1 51.0 -62.0 -45.2 31.5 2.2 31.7 16 16 A H H X S+ 0 0 109 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.906 110.8 49.3 -60.2 -40.7 35.3 2.2 31.1 17 17 A T H X S+ 0 0 42 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.895 106.7 54.7 -65.9 -42.9 35.8 0.6 34.5 18 18 A A H <>S+ 0 0 0 -4,-2.3 5,-2.2 1,-0.2 3,-0.4 0.899 108.0 51.2 -59.2 -40.4 33.2 -2.1 33.9 19 19 A L H ><5S+ 0 0 41 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.919 106.7 52.4 -62.9 -41.0 35.0 -3.0 30.7 20 20 A S H 3<5S+ 0 0 94 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.741 108.0 54.2 -67.4 -20.1 38.4 -3.3 32.5 21 21 A Q T 3<5S- 0 0 57 -4,-1.2 310,-0.3 -3,-0.4 -1,-0.3 0.408 133.7 -79.8 -96.2 3.1 36.7 -5.7 34.9 22 22 A G T < 5S+ 0 0 35 -3,-1.4 -3,-0.2 1,-0.3 -2,-0.1 0.414 83.2 132.7 120.5 -6.6 35.3 -8.1 32.3 23 23 A A < - 0 0 4 -5,-2.2 -1,-0.3 1,-0.2 302,-0.1 -0.662 45.3-150.3 -78.4 124.4 32.2 -6.6 30.7 24 24 A P S S- 0 0 20 0, 0.0 19,-2.4 0, 0.0 2,-0.3 0.878 79.9 -3.4 -61.9 -35.1 32.4 -6.9 26.9 25 25 A G E -A 42 0A 0 17,-0.3 299,-1.6 19,-0.1 2,-0.3 -0.963 63.9-172.3-152.6 158.0 30.2 -3.8 26.6 26 26 A A E +AB 41 323A 0 15,-2.3 15,-2.7 -2,-0.3 2,-0.3 -0.970 8.4 175.3-154.5 146.1 28.3 -1.4 28.8 27 27 A M E -AB 40 322A 0 295,-2.5 295,-2.3 -2,-0.3 2,-0.3 -0.977 10.5-165.2-151.3 162.4 25.9 1.5 28.2 28 28 A V E -AB 39 321A 1 11,-2.7 11,-2.4 -2,-0.3 2,-0.4 -0.993 1.9-166.8-153.3 139.8 23.7 3.9 30.0 29 29 A R E -AB 38 320A 37 291,-2.3 291,-2.0 -2,-0.3 2,-0.5 -1.000 5.7-166.4-129.3 130.5 20.8 6.3 28.9 30 30 A V E -AB 37 319A 1 7,-2.8 7,-2.2 -2,-0.4 2,-0.8 -0.984 8.1-161.5-117.4 126.5 19.5 9.0 31.1 31 31 A D E -AB 36 318A 38 287,-2.6 287,-2.0 -2,-0.5 2,-1.0 -0.943 15.0-173.5-104.4 99.8 16.2 10.7 30.3 32 32 A D E > -AB 35 317A 35 3,-2.8 3,-1.6 -2,-0.8 285,-0.2 -0.765 65.3 -57.6-100.7 83.7 16.6 13.9 32.3 33 33 A N T 3 S- 0 0 108 283,-2.7 -1,-0.1 -2,-1.0 284,-0.1 0.879 119.1 -31.6 47.2 49.5 13.2 15.6 31.9 34 34 A G T 3 S+ 0 0 63 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.398 118.8 101.9 95.7 -8.3 13.4 15.7 28.2 35 35 A T E < -A 32 0A 87 -3,-1.6 -3,-2.8 2,-0.0 2,-0.3 -0.982 63.2-144.4-112.0 121.8 17.2 16.1 27.8 36 36 A I E -A 31 0A 65 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.653 15.8-171.8 -90.7 138.8 18.9 12.8 26.8 37 37 A H E +A 30 0A 32 -7,-2.2 -7,-2.8 -2,-0.3 2,-0.4 -0.996 15.4 174.8-125.3 128.7 22.4 11.6 28.0 38 38 A Q E +A 29 0A 110 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.961 6.0 165.6-145.3 126.4 23.6 8.5 26.3 39 39 A L E +A 28 0A 30 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.3 -0.991 3.4 172.8-138.8 147.3 26.9 6.7 26.5 40 40 A S E -A 27 0A 58 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.993 5.5-175.8-152.1 149.0 28.2 3.3 25.5 41 41 A E E +A 26 0A 61 -15,-2.7 -15,-2.3 -2,-0.3 2,-0.2 -0.991 47.4 12.4-146.5 140.3 31.5 1.5 25.4 42 42 A G E S-A 25 0A 25 -2,-0.3 10,-2.0 -17,-0.2 2,-0.3 -0.528 85.7 -35.4 102.9-164.7 32.5 -1.9 24.1 43 43 A V B -H 51 0B 38 -19,-2.4 8,-0.3 8,-0.3 3,-0.2 -0.796 18.3-162.4-113.9 143.8 31.1 -4.7 22.0 44 44 A A S S+ 0 0 0 6,-3.3 167,-2.7 1,-0.3 2,-0.4 0.744 99.8 28.4 -85.8 -30.3 27.6 -6.1 21.6 45 45 A D > - 0 0 23 5,-1.4 4,-1.8 165,-0.1 -1,-0.3 -0.966 68.9-166.1-134.7 110.7 29.1 -9.2 20.1 46 46 A R T 4 S+ 0 0 137 -2,-0.4 -1,-0.1 -3,-0.2 -2,-0.0 0.722 88.5 52.0 -70.8 -20.3 32.6 -10.0 21.2 47 47 A A T 4 S+ 0 0 90 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.892 120.6 28.7 -82.8 -43.0 33.1 -12.5 18.4 48 48 A T T 4 S- 0 0 101 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.628 102.4-127.4 -90.6 -21.8 32.1 -10.3 15.4 49 49 A G < + 0 0 44 -4,-1.8 -3,-0.1 1,-0.2 -7,-0.0 0.449 46.2 161.4 91.0 0.4 33.2 -7.0 17.1 50 50 A R - 0 0 86 -5,-0.2 -6,-3.3 -7,-0.1 -5,-1.4 -0.330 42.0-116.8 -57.9 130.8 30.0 -5.0 16.6 51 51 A A B -H 43 0B 61 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.402 23.4-117.9 -72.2 145.5 29.9 -2.1 19.0 52 52 A I - 0 0 3 -10,-2.0 2,-0.3 -28,-0.1 -26,-0.1 -0.563 34.9-173.6 -81.1 146.9 27.2 -1.9 21.7 53 53 A T > - 0 0 52 -2,-0.2 3,-1.7 -26,-0.1 -26,-0.1 -0.943 38.8-107.3-137.9 162.3 24.8 1.1 21.5 54 54 A T T 3 S+ 0 0 10 -2,-0.3 190,-0.6 1,-0.3 191,-0.4 0.492 116.2 60.1 -70.0 -4.2 22.0 2.4 23.7 55 55 A T T 3 S+ 0 0 95 188,-0.1 -1,-0.3 189,-0.1 2,-0.1 0.487 77.8 115.7-100.7 -4.7 19.4 1.2 21.2 56 56 A D < - 0 0 3 -3,-1.7 188,-0.4 153,-0.1 153,-0.3 -0.426 65.6-128.3 -65.2 136.3 20.4 -2.4 21.5 57 57 A R B +i 209 0C 43 151,-2.1 153,-2.5 186,-0.1 2,-0.3 -0.484 34.9 170.7 -83.0 155.6 17.8 -4.7 22.9 58 58 A F E -J 242 0D 0 184,-2.1 184,-2.2 151,-0.2 2,-0.6 -0.946 40.9 -86.6-156.8 169.7 18.7 -6.9 25.8 59 59 A R E -J 241 0D 5 -2,-0.3 182,-0.2 182,-0.2 243,-0.2 -0.824 30.7-162.3 -88.8 120.2 17.2 -9.3 28.5 60 60 A V > - 0 0 0 180,-1.9 3,-1.9 -2,-0.6 247,-0.2 0.513 18.1-172.0 -82.0 -8.5 16.1 -7.3 31.5 61 61 A G G > + 0 0 2 179,-0.6 3,-2.4 177,-0.4 179,-0.4 -0.241 68.5 12.1 55.6-128.0 16.0 -10.2 33.9 62 62 A S G > S+ 0 0 17 1,-0.3 3,-2.2 239,-0.3 4,-0.3 0.555 108.4 81.8 -57.4 -15.1 14.5 -9.3 37.3 63 63 A V G X> S+ 0 0 0 -3,-1.9 3,-1.8 1,-0.3 4,-0.8 0.811 77.3 77.5 -62.2 -22.4 13.2 -6.0 36.1 64 64 A T H <> S+ 0 0 0 -3,-2.4 4,-2.2 1,-0.3 -1,-0.3 0.762 77.6 72.3 -54.6 -29.2 10.4 -8.2 34.8 65 65 A K H <> S+ 0 0 0 -3,-2.2 4,-2.3 172,-0.5 -1,-0.3 0.862 93.4 52.6 -58.4 -34.2 9.1 -8.3 38.4 66 66 A S H <> S+ 0 0 0 -3,-1.8 4,-2.4 -4,-0.3 -1,-0.2 0.867 107.0 51.3 -70.2 -36.4 8.0 -4.7 38.1 67 67 A F H X S+ 0 0 0 -4,-0.8 4,-1.9 -3,-0.2 -2,-0.2 0.930 112.3 47.6 -64.7 -44.3 6.0 -5.4 34.9 68 68 A S H X S+ 0 0 0 -4,-2.2 4,-2.2 168,-0.3 -2,-0.2 0.899 111.2 50.6 -60.3 -44.6 4.3 -8.3 36.8 69 69 A A H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 5,-0.2 0.912 107.0 54.3 -61.9 -43.3 3.6 -6.2 39.8 70 70 A V H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.921 108.5 48.6 -58.9 -43.9 2.0 -3.4 37.6 71 71 A V H X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.947 113.4 47.6 -61.1 -46.8 -0.4 -6.0 36.1 72 72 A L H X S+ 0 0 1 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.899 110.0 51.4 -61.7 -40.6 -1.4 -7.3 39.5 73 73 A L H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.849 108.2 52.7 -67.5 -30.5 -1.9 -3.8 41.0 74 74 A Q H X S+ 0 0 27 -4,-1.9 4,-1.8 -5,-0.2 -1,-0.2 0.874 105.5 54.4 -71.1 -35.4 -4.2 -3.0 38.0 75 75 A L H <>S+ 0 0 0 -4,-1.9 5,-2.5 2,-0.2 6,-0.9 0.852 106.9 51.2 -65.1 -32.6 -6.2 -6.1 38.8 76 76 A V H ><5S+ 0 0 23 -4,-1.6 3,-1.4 4,-0.2 -2,-0.2 0.930 108.1 52.1 -67.4 -43.4 -6.5 -4.7 42.4 77 77 A D H 3<5S+ 0 0 63 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.842 109.1 50.6 -58.2 -36.7 -7.8 -1.4 40.9 78 78 A E T 3<5S- 0 0 89 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.525 117.1-114.9 -80.8 -4.7 -10.4 -3.5 38.9 79 79 A G T < 5S+ 0 0 66 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.612 87.1 112.4 80.4 17.3 -11.5 -5.3 42.0 80 80 A K S - 0 0 90 -2,-0.3 3,-1.8 1,-0.1 20,-0.3 -0.989 16.2-144.5-121.5 121.7 -7.2 -8.3 47.1 83 83 A L T 3 S+ 0 0 5 -2,-0.5 20,-3.1 1,-0.3 21,-0.3 0.758 98.7 49.5 -57.9 -25.8 -3.6 -8.0 48.3 84 84 A D T 3 S+ 0 0 95 18,-0.2 -1,-0.3 17,-0.1 2,-0.1 0.453 85.9 104.6 -98.7 4.1 -4.4 -9.4 51.7 85 85 A A S < S- 0 0 21 -3,-1.8 17,-2.1 1,-0.1 18,-0.3 -0.453 83.2 -97.3 -80.0 151.7 -6.3 -12.5 50.5 86 86 A S B >> -L 101 0E 18 15,-0.2 3,-1.0 -2,-0.1 4,-0.7 -0.428 21.2-128.5 -66.9 145.6 -4.5 -15.7 50.7 87 87 A V H >> S+ 0 0 0 13,-2.6 4,-2.1 1,-0.2 3,-1.1 0.914 111.4 59.9 -60.7 -40.9 -2.8 -17.0 47.5 88 88 A N H 34 S+ 0 0 17 12,-0.5 -1,-0.2 9,-0.3 5,-0.1 0.658 90.6 69.3 -62.7 -16.8 -4.6 -20.3 48.1 89 89 A T H <4 S+ 0 0 96 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.922 114.2 27.2 -67.4 -37.6 -7.9 -18.4 47.8 90 90 A Y H << S+ 0 0 44 -3,-1.1 -2,-0.2 -4,-0.7 -1,-0.2 0.738 133.6 35.0 -93.9 -30.9 -7.2 -17.9 44.1 91 91 A L S >< S- 0 0 14 -4,-2.1 3,-1.9 -5,-0.1 4,-0.4 -0.753 89.8-147.6-125.6 80.5 -5.0 -20.9 43.4 92 92 A P T 3 S+ 0 0 107 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.209 75.9 5.0 -57.0 133.3 -6.5 -23.6 45.7 93 93 A G T 3 S+ 0 0 75 -5,-0.1 -5,-0.1 2,-0.1 -4,-0.1 0.525 95.8 116.3 73.6 9.5 -4.1 -26.2 47.1 94 94 A L < + 0 0 13 -3,-1.9 -1,-0.0 -6,-0.1 -6,-0.0 0.957 68.8 40.3 -73.7 -55.9 -1.0 -24.4 45.7 95 95 A L S S- 0 0 8 -4,-0.4 -2,-0.1 1,-0.1 -1,-0.0 -0.692 75.7-129.6 -97.4 150.4 0.9 -23.4 48.8 96 96 A P S S+ 0 0 99 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.779 95.5 56.1 -68.0 -19.1 1.3 -25.5 51.9 97 97 A D > - 0 0 39 1,-0.1 3,-1.1 3,-0.0 -9,-0.3 -0.943 63.5-158.7-121.3 123.9 0.2 -22.6 54.1 98 98 A D T 3 S+ 0 0 111 -2,-0.5 -9,-0.1 1,-0.2 -10,-0.1 0.619 89.6 68.6 -69.6 -17.3 -3.2 -20.7 53.8 99 99 A R T 3 + 0 0 161 -13,-0.1 2,-0.5 2,-0.1 -1,-0.2 0.592 69.8 105.3 -80.3 -11.3 -1.8 -17.7 55.6 100 100 A I < - 0 0 1 -3,-1.1 -13,-2.6 4,-0.1 -12,-0.5 -0.615 60.4-162.0 -73.1 118.6 0.6 -16.7 52.8 101 101 A T B > -L 86 0E 19 -2,-0.5 4,-1.8 -15,-0.3 -15,-0.2 -0.552 31.6-110.3-101.0 166.9 -1.0 -13.7 51.1 102 102 A V H > S+ 0 0 1 -17,-2.1 4,-2.6 -20,-0.3 5,-0.2 0.938 117.6 55.4 -60.6 -43.9 -0.6 -12.0 47.8 103 103 A R H > S+ 0 0 30 -20,-3.1 4,-1.1 -18,-0.3 -1,-0.2 0.861 107.4 49.4 -57.2 -42.3 1.0 -8.9 49.4 104 104 A Q H 4>S+ 0 0 27 -21,-0.3 5,-3.3 2,-0.2 6,-0.7 0.869 110.0 51.0 -63.7 -40.6 3.7 -11.2 51.1 105 105 A V H ><5S+ 0 0 3 -4,-1.8 3,-1.1 4,-0.2 -2,-0.2 0.939 110.9 49.0 -62.9 -43.1 4.4 -12.9 47.7 106 106 A M H 3<5S+ 0 0 1 -4,-2.6 177,-2.0 1,-0.2 -1,-0.2 0.690 115.5 42.0 -70.7 -23.8 4.9 -9.5 46.0 107 107 A S T 3<5S- 0 0 1 -4,-1.1 -1,-0.2 175,-0.2 -2,-0.2 0.203 114.4-111.0-107.4 10.0 7.2 -8.0 48.7 108 108 A H T < 5S+ 0 0 0 -3,-1.1 50,-2.4 -4,-0.3 -3,-0.2 0.835 85.2 117.8 62.1 39.1 9.3 -11.2 49.1 109 109 A R < + 0 0 53 -5,-3.3 45,-2.5 48,-0.2 47,-0.4 0.175 40.4 97.1-116.8 18.3 8.0 -12.0 52.6 110 110 A S S S- 0 0 1 -6,-0.7 -5,-0.1 43,-0.2 41,-0.1 0.660 84.0-129.0 -80.7 -22.0 6.3 -15.3 51.9 111 111 A G + 0 0 2 45,-0.3 39,-2.6 1,-0.3 2,-0.3 0.534 52.0 155.0 83.8 5.2 9.1 -17.6 53.0 112 112 A L - 0 0 2 37,-0.2 -1,-0.3 46,-0.1 51,-0.2 -0.514 47.9-116.1 -71.0 128.3 9.0 -19.5 49.7 113 113 A Y - 0 0 45 -2,-0.3 2,-0.9 34,-0.2 49,-0.1 -0.345 25.6-119.1 -63.9 140.4 12.4 -21.2 49.0 114 114 A D > - 0 0 16 45,-0.2 3,-2.0 1,-0.2 4,-0.3 -0.735 18.6-158.7 -86.2 110.0 14.0 -19.9 45.8 115 115 A Y T >> S+ 0 0 1 -2,-0.9 4,-2.0 1,-0.3 3,-1.6 0.691 84.5 74.0 -60.2 -22.1 14.4 -22.8 43.4 116 116 A T H 3> S+ 0 0 17 1,-0.3 4,-2.9 2,-0.2 -1,-0.3 0.750 82.1 71.0 -66.0 -19.8 17.2 -21.1 41.5 117 117 A N H <4 S+ 0 0 103 -3,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.758 107.3 37.5 -63.9 -26.2 19.5 -21.8 44.5 118 118 A D H X4 S+ 0 0 77 -3,-1.6 3,-1.0 -4,-0.3 -2,-0.2 0.867 117.3 50.4 -87.8 -49.3 19.3 -25.4 43.3 119 119 A M H 3< S+ 0 0 29 -4,-2.0 3,-0.3 1,-0.2 -2,-0.2 0.885 119.3 33.1 -55.8 -48.1 19.3 -24.7 39.6 120 120 A F T 3< + 0 0 44 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.1 -0.073 68.8 125.2-109.5 37.3 22.4 -22.5 39.5 121 121 A A S < S+ 0 0 79 -3,-1.0 2,-0.5 1,-0.2 -1,-0.2 0.855 90.3 34.2 -59.3 -34.8 24.6 -23.8 42.2 122 122 A Q S > S- 0 0 128 -3,-0.3 4,-2.1 -4,-0.2 5,-0.2 -0.995 89.7-144.2-122.1 120.0 27.2 -24.0 39.4 123 123 A T H > S+ 0 0 22 -2,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.931 88.7 31.2 -51.6 -66.3 26.8 -21.2 37.0 124 124 A V H > S+ 0 0 29 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.922 120.8 49.3 -66.7 -46.3 27.7 -22.6 33.5 125 125 A P H > S+ 0 0 67 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.906 112.8 49.6 -60.7 -38.4 26.5 -26.2 34.1 126 126 A G H X S+ 0 0 5 -4,-2.1 4,-1.9 2,-0.2 5,-0.2 0.928 110.8 49.1 -64.1 -45.1 23.2 -24.8 35.5 127 127 A F H X S+ 0 0 3 -4,-2.1 4,-2.8 -5,-0.2 -1,-0.2 0.930 111.3 49.7 -59.3 -45.9 22.7 -22.6 32.5 128 128 A E H < S+ 0 0 140 -4,-2.8 4,-0.4 1,-0.2 -1,-0.2 0.883 109.2 54.4 -62.0 -33.6 23.4 -25.5 30.1 129 129 A S H < S+ 0 0 61 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.888 122.7 22.7 -68.9 -38.8 20.9 -27.5 32.0 130 130 A V H >< S+ 0 0 4 -4,-1.9 3,-2.1 1,-0.1 102,-0.3 0.626 92.9 93.9-106.4 -15.5 18.0 -25.1 31.7 131 131 A R T 3< S+ 0 0 77 -4,-2.8 99,-2.4 1,-0.3 100,-0.2 0.773 99.4 32.8 -48.8 -38.0 18.7 -22.9 28.7 132 132 A N T 3 S+ 0 0 123 -4,-0.4 -1,-0.3 97,-0.2 2,-0.2 0.177 99.9 107.1-107.2 19.2 16.7 -25.1 26.3 133 133 A K < - 0 0 93 -3,-2.1 2,-0.5 2,-0.0 99,-0.5 -0.643 54.8-149.1 -99.6 152.1 14.1 -26.3 28.8 134 134 A V - 0 0 94 -2,-0.2 2,-0.3 98,-0.1 99,-0.0 -0.990 18.7-174.0-121.2 121.1 10.4 -25.3 29.0 135 135 A F - 0 0 31 -2,-0.5 2,-0.3 97,-0.1 3,-0.0 -0.824 20.0-134.4-111.6 154.2 8.8 -25.3 32.4 136 136 A S > - 0 0 57 -2,-0.3 4,-1.3 1,-0.1 3,-0.2 -0.654 34.4-109.1 -96.0 163.7 5.2 -24.7 33.4 137 137 A Y H > S+ 0 0 24 -2,-0.3 4,-2.1 1,-0.2 3,-0.3 0.909 121.6 56.5 -58.3 -42.7 4.6 -22.4 36.4 138 138 A Q H > S+ 0 0 81 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.877 99.2 59.7 -57.3 -39.2 3.6 -25.5 38.5 139 139 A D H > S+ 0 0 74 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.929 108.9 43.2 -55.4 -46.0 7.0 -27.1 37.7 140 140 A L H X S+ 0 0 0 -4,-1.3 4,-1.9 -3,-0.3 -1,-0.2 0.893 112.1 51.8 -69.2 -40.5 8.9 -24.3 39.3 141 141 A I H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.918 108.6 52.3 -62.9 -43.9 6.6 -24.0 42.3 142 142 A T H X S+ 0 0 62 -4,-2.7 4,-0.7 1,-0.2 -1,-0.2 0.895 106.1 53.7 -59.5 -39.7 7.0 -27.7 42.9 143 143 A L H >< S+ 0 0 44 -4,-1.6 3,-0.6 -5,-0.2 4,-0.2 0.890 111.8 46.0 -61.0 -41.8 10.8 -27.3 42.9 144 144 A S H >< S+ 0 0 1 -4,-1.9 3,-1.9 1,-0.2 -31,-0.2 0.929 107.7 56.9 -64.8 -47.3 10.4 -24.7 45.5 145 145 A L H 3< S+ 0 0 59 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.525 86.0 77.0 -65.0 -11.4 8.0 -26.8 47.6 146 146 A K T << S+ 0 0 151 -4,-0.7 2,-0.3 -3,-0.6 -1,-0.3 0.729 97.7 57.7 -69.1 -21.0 10.6 -29.7 47.9 147 147 A H S < S- 0 0 65 -3,-1.9 -34,-0.2 -4,-0.2 3,-0.1 -0.775 96.2-111.9-105.8 153.8 12.2 -27.3 50.5 148 148 A G - 0 0 60 -2,-0.3 -35,-0.2 1,-0.1 2,-0.1 -0.214 45.4 -83.4 -75.4 175.0 10.4 -26.0 53.5 149 149 A V - 0 0 72 1,-0.1 -37,-0.2 -37,-0.1 -1,-0.1 -0.468 31.2-137.8 -74.6 157.3 9.6 -22.3 53.9 150 150 A T S S+ 0 0 76 -39,-2.6 2,-0.3 1,-0.2 -1,-0.1 0.674 77.1 0.2 -91.1 -17.1 12.4 -20.2 55.2 151 151 A N S S- 0 0 33 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.960 88.4 -74.5-161.1 168.1 10.4 -18.0 57.6 152 152 A A S > S- 0 0 57 -2,-0.3 3,-2.0 1,-0.2 4,-0.4 -0.376 72.7 -74.5 -68.0 152.6 6.8 -17.5 58.9 153 153 A P T 3 S- 0 0 23 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.209 116.8 -2.6 -51.7 126.8 4.4 -15.8 56.4 154 154 A G T 3 S+ 0 0 16 -45,-2.5 -44,-0.2 2,-0.2 -2,-0.1 0.331 100.6 118.5 74.6 -7.1 5.2 -12.1 56.2 155 155 A A S < S- 0 0 67 -3,-2.0 2,-0.3 -46,-0.3 -1,-0.1 0.707 75.4 -3.4 -64.1 -32.4 7.9 -12.3 58.8 156 156 A A S S- 0 0 46 -4,-0.4 2,-0.4 -47,-0.4 -45,-0.3 -0.995 70.4 -97.9-161.8 157.1 11.0 -11.3 56.8 157 157 A Y + 0 0 50 -2,-0.3 2,-0.3 116,-0.3 -48,-0.2 -0.658 43.3 159.0 -79.4 133.1 12.4 -10.2 53.5 158 158 A S - 0 0 46 -50,-2.4 -47,-0.2 -2,-0.4 -48,-0.2 -0.844 39.2-125.7-154.6 107.2 14.0 -13.0 51.5 159 159 A Y + 0 0 53 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.389 38.2 167.9 -60.7 129.9 14.3 -12.6 47.7 160 160 A S > - 0 0 1 -2,-0.1 3,-1.3 1,-0.1 4,-0.5 -0.944 37.6-152.3-149.2 122.1 12.8 -15.5 45.9 161 161 A N T >> S+ 0 0 17 -2,-0.3 3,-1.2 1,-0.3 4,-1.0 0.818 94.5 75.0 -59.0 -31.3 12.0 -15.9 42.2 162 162 A T H >> S+ 0 0 0 1,-0.3 4,-2.4 2,-0.2 3,-0.5 0.841 85.9 63.6 -49.9 -35.7 9.3 -18.4 43.3 163 163 A N H <> S+ 0 0 0 -3,-1.3 4,-1.3 1,-0.2 -1,-0.3 0.872 105.8 41.6 -59.8 -40.2 7.2 -15.4 44.4 164 164 A F H <> S+ 0 0 0 -3,-1.2 4,-1.4 -4,-0.5 -1,-0.2 0.556 108.1 58.9 -88.3 -5.7 7.0 -14.0 40.9 165 165 A V H - 0 0 50 -2,-0.3 4,-1.8 1,-0.1 3,-0.4 -0.373 36.7-113.1 -74.9 157.8 -1.4 -15.6 29.1 179 179 A V H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.863 115.5 63.1 -63.8 -28.1 0.9 -13.2 30.8 180 180 A A H > S+ 0 0 33 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.902 104.1 47.1 -60.8 -44.6 2.2 -12.1 27.4 181 181 A T H > S+ 0 0 56 -3,-0.4 4,-2.9 2,-0.2 5,-0.3 0.916 111.4 50.8 -63.1 -45.3 -1.2 -10.8 26.5 182 182 A E H X S+ 0 0 7 -4,-1.8 4,-2.3 1,-0.2 5,-0.3 0.897 110.7 48.0 -62.4 -39.9 -1.6 -9.0 29.8 183 183 A Y H X>S+ 0 0 0 -4,-2.6 5,-2.3 2,-0.2 4,-2.0 0.907 114.7 48.1 -65.0 -43.5 1.8 -7.2 29.5 184 184 A Q H <>S+ 0 0 82 -4,-2.0 5,-2.7 -5,-0.3 -2,-0.2 0.970 117.5 38.0 -61.9 -55.1 0.9 -6.2 26.0 185 185 A N H <5S+ 0 0 96 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.857 125.5 36.9 -67.2 -38.1 -2.5 -4.8 26.6 186 186 A R H <5S+ 0 0 33 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.704 135.8 1.4 -90.1 -22.5 -1.8 -3.2 30.0 187 187 A I T X5S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.3 6,-0.2 0.667 120.8 50.0-131.4 -56.7 1.7 -1.9 29.5 188 188 A F H >XS+ 0 0 4 -5,-2.3 5,-2.5 1,-0.2 4,-0.6 0.925 116.4 41.0 -60.6 -49.2 3.5 -2.3 26.2 189 189 A T H >4 < + 0 0 7 -5,-2.5 3,-1.4 -6,-0.2 -1,-0.2 -0.630 3.9 173.6 -84.6 84.4 7.2 0.3 24.2 194 194 A T T 3 S+ 0 0 84 -2,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.571 74.5 49.5 -72.5 -11.9 8.2 -0.7 20.7 195 195 A D T 3 S+ 0 0 27 -3,-0.1 2,-0.5 48,-0.1 -1,-0.3 0.255 92.8 99.7-106.5 9.8 11.5 -2.5 21.9 196 196 A T < + 0 0 3 -3,-1.4 2,-0.3 46,-0.1 46,-0.2 -0.864 45.3 160.6-107.9 129.2 9.7 -4.4 24.6 197 197 A F B -K 241 0D 54 44,-2.2 44,-2.8 -2,-0.5 2,-0.4 -0.951 33.8-159.7-142.5 158.0 8.7 -8.1 24.2 198 198 A Y + 0 0 25 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.911 29.0 158.2-136.0 100.1 7.8 -11.2 26.2 199 199 A V > - 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