==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 01-JUL-03 1PWG . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR N.R.SILVAGGI,H.R.JOSEPHINE,R.F.PRATT,J.A.KELLY . 345 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12681.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 67.5 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 16.8 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 . 16 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 26.7 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 2 1 0 1 2 1 0 0 1 1 1 2 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 3 A L 0 0 115 0, 0.0 341,-0.1 0, 0.0 340,-0.0 0.000 360.0 360.0 360.0 152.0 18.0 17.2 40.7 2 4 A P - 0 0 53 0, 0.0 341,-0.2 0, 0.0 3,-0.1 -0.213 360.0 -90.2 -54.0 159.0 21.7 17.6 40.1 3 5 A A - 0 0 75 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.494 48.1-103.5 -68.3 138.4 22.9 17.6 36.5 4 6 A P - 0 0 12 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.378 32.0-128.6 -57.7 148.8 23.7 14.1 35.2 5 7 A D > + 0 0 13 334,-2.3 4,-2.4 1,-0.2 5,-0.1 -0.851 26.8 179.5-106.6 98.3 27.5 13.6 35.0 6 8 A D H > S+ 0 0 61 -2,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.812 83.5 54.3 -69.6 -35.0 28.5 12.2 31.6 7 9 A T H > S+ 0 0 100 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.914 111.1 47.8 -62.1 -42.9 32.2 12.1 32.4 8 10 A G H > S+ 0 0 12 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.921 111.7 49.6 -60.7 -47.7 31.3 10.0 35.5 9 11 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.925 108.6 52.6 -59.0 -42.8 29.0 7.8 33.3 10 12 A Q H X S+ 0 0 121 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.907 109.2 50.1 -58.4 -43.0 31.8 7.3 30.8 11 13 A A H X S+ 0 0 41 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.873 107.2 54.1 -67.0 -35.2 34.2 6.2 33.6 12 14 A V H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.944 111.3 45.0 -61.5 -48.2 31.7 3.7 34.9 13 15 A L H X S+ 0 0 3 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.902 112.8 50.7 -62.2 -42.4 31.4 2.1 31.4 14 16 A H H X S+ 0 0 111 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.919 110.9 49.1 -62.6 -41.0 35.1 2.1 30.9 15 17 A T H X S+ 0 0 39 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.924 107.8 54.3 -62.7 -44.3 35.6 0.5 34.3 16 18 A A H ><>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 3,-0.6 0.923 108.8 48.7 -58.7 -41.9 33.0 -2.2 33.5 17 19 A L H ><5S+ 0 0 40 -4,-2.3 3,-1.6 1,-0.2 -1,-0.2 0.931 108.5 54.0 -61.4 -43.0 34.9 -3.1 30.3 18 20 A S H 3<5S+ 0 0 94 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.735 108.2 51.7 -63.7 -20.7 38.2 -3.3 32.3 19 21 A Q T <<5S- 0 0 61 -4,-1.2 -1,-0.3 -3,-0.6 310,-0.3 0.424 134.1 -80.2 -97.3 -3.0 36.5 -5.7 34.6 20 22 A G T < 5S+ 0 0 31 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.428 82.4 132.9 123.0 1.2 35.2 -8.1 31.8 21 23 A A < - 0 0 4 -5,-2.4 -1,-0.3 1,-0.2 302,-0.1 -0.703 44.4-152.1 -78.5 127.7 32.1 -6.6 30.3 22 24 A P S S+ 0 0 18 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.894 81.2 3.4 -61.0 -37.1 32.4 -6.8 26.4 23 25 A G E -A 40 0A 0 17,-0.3 299,-1.7 19,-0.1 2,-0.3 -0.974 64.4-176.0-146.7 155.1 30.1 -3.8 26.2 24 26 A A E +AB 39 321A 0 15,-2.3 15,-2.6 -2,-0.3 2,-0.3 -0.984 10.5 169.2-154.1 144.7 28.3 -1.4 28.5 25 27 A M E -AB 38 320A 0 295,-2.5 295,-2.3 -2,-0.3 2,-0.3 -0.970 12.0-164.4-156.2 165.1 25.9 1.4 27.9 26 28 A V E -AB 37 319A 1 11,-2.6 11,-2.4 -2,-0.3 2,-0.4 -0.983 3.3-164.3-156.5 140.6 23.5 3.8 29.6 27 29 A R E -AB 36 318A 25 291,-2.4 291,-2.3 -2,-0.3 2,-0.4 -0.998 6.3-168.3-127.5 136.2 20.7 6.1 28.6 28 30 A V E -AB 35 317A 1 7,-2.7 7,-2.6 -2,-0.4 2,-0.7 -0.983 11.1-159.1-118.7 131.0 19.2 8.9 30.8 29 31 A D E -AB 34 316A 28 287,-2.7 287,-1.9 -2,-0.4 2,-1.1 -0.934 15.0-171.5-103.8 101.4 16.0 10.7 30.0 30 32 A D E > -AB 33 315A 35 3,-2.8 3,-1.4 -2,-0.7 285,-0.2 -0.726 67.0 -57.6 -97.1 82.0 16.5 13.9 32.1 31 33 A N T 3 S- 0 0 112 283,-2.5 -1,-0.1 -2,-1.1 284,-0.1 0.864 119.7 -31.2 50.0 45.8 13.1 15.6 31.8 32 34 A G T 3 S+ 0 0 71 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.419 119.1 101.8 95.2 -2.2 13.3 15.6 28.0 33 35 A T E < -A 30 0A 85 -3,-1.4 -3,-2.8 2,-0.0 2,-0.3 -0.978 64.1-142.3-112.7 126.5 17.1 16.0 27.5 34 36 A I E -A 29 0A 64 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.671 16.2-169.9 -95.0 140.3 18.7 12.7 26.6 35 37 A H E +A 28 0A 29 -7,-2.6 -7,-2.7 -2,-0.3 2,-0.4 -0.990 14.8 173.5-119.1 135.0 22.1 11.4 27.7 36 38 A Q E +A 27 0A 109 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.965 4.8 164.2-149.3 126.3 23.4 8.3 25.9 37 39 A L E +A 26 0A 31 -11,-2.4 -11,-2.6 -2,-0.4 2,-0.3 -0.993 3.7 172.4-141.2 148.8 26.8 6.6 26.2 38 40 A S E -A 25 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.993 6.3-172.3-152.3 148.0 28.1 3.2 25.1 39 41 A E E +A 24 0A 61 -15,-2.6 -15,-2.3 -2,-0.3 2,-0.2 -0.998 48.4 3.6-142.8 143.4 31.5 1.5 25.0 40 42 A G E S-A 23 0A 28 -2,-0.3 10,-2.1 -17,-0.2 2,-0.4 -0.537 88.1 -27.6 89.4-156.2 32.7 -1.8 23.6 41 43 A V B -H 49 0B 37 -19,-2.3 8,-0.3 8,-0.3 3,-0.2 -0.835 16.8-163.3-118.8 139.5 31.0 -4.5 21.7 42 44 A A S S+ 0 0 0 6,-2.6 167,-2.5 -2,-0.4 2,-0.4 0.779 101.2 26.8 -75.1 -35.2 27.6 -6.0 21.2 43 45 A D > - 0 0 25 5,-1.6 4,-1.7 165,-0.1 5,-0.4 -0.970 69.6-165.9-134.8 114.1 29.2 -9.1 19.6 44 46 A R T 4 S+ 0 0 131 -2,-0.4 -1,-0.1 -3,-0.2 -2,-0.0 0.687 87.1 53.1 -76.6 -18.8 32.7 -9.8 20.8 45 47 A A T 4 S+ 0 0 93 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.873 120.3 30.9 -84.0 -38.3 33.4 -12.4 18.0 46 48 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.679 102.2-129.7 -89.2 -18.4 32.4 -10.1 15.1 47 49 A G < + 0 0 44 -4,-1.7 -3,-0.2 1,-0.3 2,-0.1 0.513 45.6 163.3 81.9 3.0 33.5 -6.8 16.9 48 50 A R - 0 0 86 -5,-0.4 -6,-2.6 -7,-0.1 -5,-1.6 -0.377 40.7-115.8 -59.6 128.1 30.2 -5.1 16.2 49 51 A A B -H 41 0B 61 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.333 21.7-118.9 -69.3 145.1 29.9 -2.1 18.5 50 52 A I - 0 0 5 -10,-2.1 2,-0.3 -28,-0.1 -1,-0.1 -0.516 33.5-175.6 -77.3 148.3 27.3 -1.9 21.2 51 53 A T > - 0 0 50 -2,-0.2 3,-1.6 -12,-0.1 -26,-0.1 -0.956 39.7-109.8-139.8 162.2 24.8 1.0 21.1 52 54 A T T 3 S+ 0 0 10 -2,-0.3 190,-0.7 1,-0.3 191,-0.4 0.578 115.4 60.9 -74.0 -5.6 22.0 2.3 23.3 53 55 A T T 3 S+ 0 0 91 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.484 77.7 114.6 -92.5 -4.3 19.5 1.2 20.7 54 56 A D < - 0 0 4 -3,-1.6 188,-0.3 153,-0.1 153,-0.3 -0.439 67.2-127.2 -67.5 132.1 20.5 -2.5 21.0 55 57 A R B +i 207 0C 43 151,-2.3 153,-2.6 -2,-0.2 2,-0.3 -0.376 35.5 173.0 -72.4 156.5 17.8 -4.7 22.4 56 58 A F E -J 240 0D 0 184,-2.3 184,-2.4 151,-0.2 2,-0.5 -0.971 39.5 -88.7-158.3 166.4 18.7 -6.9 25.4 57 59 A R E -J 239 0D 5 -2,-0.3 182,-0.2 182,-0.2 243,-0.2 -0.768 30.8-162.3 -87.1 122.1 17.2 -9.3 28.0 58 60 A V > - 0 0 0 180,-2.2 3,-1.8 -2,-0.5 247,-0.2 0.462 17.5-166.2 -87.3 -4.7 16.1 -7.3 31.0 59 61 A G G > + 0 0 2 179,-0.5 3,-2.5 177,-0.4 179,-0.4 -0.216 68.7 6.1 56.5-136.3 15.9 -10.2 33.4 60 62 A S G > S+ 0 0 17 1,-0.3 3,-2.1 2,-0.2 4,-0.4 0.564 108.4 86.1 -67.3 -5.2 14.1 -9.6 36.7 61 63 A V G X> S+ 0 0 0 -3,-1.8 3,-1.5 1,-0.3 4,-1.0 0.818 76.5 76.6 -57.2 -26.5 13.0 -6.1 35.5 62 64 A T H <> S+ 0 0 0 -3,-2.5 4,-2.5 1,-0.3 3,-0.4 0.818 78.7 69.3 -48.2 -36.0 10.2 -8.3 34.1 63 65 A K H <> S+ 0 0 0 -3,-2.1 4,-2.7 172,-0.5 -1,-0.3 0.849 93.8 54.9 -58.4 -33.8 8.8 -8.5 37.7 64 66 A S H <> S+ 0 0 0 -3,-1.5 4,-2.2 -4,-0.4 -1,-0.2 0.883 107.6 49.8 -68.1 -35.0 7.8 -4.8 37.5 65 67 A F H X S+ 0 0 0 -4,-1.0 4,-2.1 -3,-0.4 -2,-0.2 0.941 112.3 47.9 -64.2 -44.6 5.9 -5.5 34.3 66 68 A S H X S+ 0 0 0 -4,-2.5 4,-2.5 168,-0.3 -2,-0.2 0.909 110.7 51.5 -58.9 -45.2 4.1 -8.4 36.0 67 69 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 5,-0.2 0.898 106.5 53.6 -62.9 -38.8 3.4 -6.3 39.0 68 70 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.935 109.6 48.2 -60.2 -44.8 1.8 -3.5 36.9 69 71 A V H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.952 113.1 48.0 -59.4 -49.5 -0.5 -6.1 35.3 70 72 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.913 110.4 51.1 -57.4 -41.4 -1.5 -7.5 38.7 71 73 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.863 107.3 53.3 -71.2 -32.0 -2.1 -4.0 40.2 72 74 A Q H X S+ 0 0 28 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.887 106.8 53.0 -63.0 -38.6 -4.4 -3.2 37.2 73 75 A L H <>S+ 0 0 0 -4,-2.0 5,-2.5 2,-0.2 6,-0.7 0.879 107.0 51.9 -63.5 -35.2 -6.3 -6.4 38.0 74 76 A V H ><5S+ 0 0 23 -4,-1.9 3,-1.8 1,-0.2 -2,-0.2 0.934 108.3 51.4 -62.4 -46.1 -6.6 -5.1 41.6 75 77 A D H 3<5S+ 0 0 62 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.871 108.5 52.2 -57.3 -35.3 -8.0 -1.8 40.2 76 78 A E T 3<5S- 0 0 87 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.432 116.5-114.4 -82.5 -2.0 -10.5 -3.9 38.2 77 79 A G T < 5S+ 0 0 68 -3,-1.8 -3,-0.2 -4,-0.2 -2,-0.1 0.617 87.7 112.6 82.4 12.2 -11.7 -5.8 41.2 78 80 A K S - 0 0 89 -2,-0.3 3,-1.7 4,-0.1 20,-0.4 -0.980 15.1-145.4-114.7 123.1 -7.4 -8.6 46.3 81 83 A L T 3 S+ 0 0 4 -2,-0.5 20,-3.0 1,-0.3 21,-0.3 0.804 98.9 48.0 -58.9 -29.1 -3.8 -8.1 47.5 82 84 A D T 3 S+ 0 0 95 18,-0.2 -1,-0.3 17,-0.1 2,-0.2 0.376 90.8 101.8 -99.7 11.3 -4.7 -9.5 51.0 83 85 A A S < S- 0 0 21 -3,-1.7 17,-2.3 1,-0.1 18,-0.3 -0.547 84.0 -91.2 -81.9 156.6 -6.5 -12.6 49.7 84 86 A S B >> -L 99 0E 15 15,-0.2 3,-1.1 -2,-0.2 4,-0.5 -0.326 23.1-129.9 -57.5 139.7 -4.8 -16.0 49.7 85 87 A V H >> S+ 0 0 0 13,-2.9 4,-2.1 1,-0.2 3,-1.8 0.919 110.5 59.9 -55.5 -40.5 -3.0 -17.1 46.6 86 88 A N H 34 S+ 0 0 23 12,-0.4 -1,-0.2 1,-0.3 5,-0.2 0.656 87.3 72.3 -69.7 -14.3 -5.0 -20.3 46.7 87 89 A T H <4 S+ 0 0 94 -3,-1.1 -1,-0.3 9,-0.2 -2,-0.2 0.835 114.5 26.2 -60.1 -35.1 -8.3 -18.4 46.5 88 90 A Y H << S+ 0 0 36 -3,-1.8 -2,-0.2 -4,-0.5 -1,-0.2 0.744 131.4 38.2-100.9 -29.1 -7.3 -17.8 42.8 89 91 A L S >< S- 0 0 17 -4,-2.1 3,-2.2 -5,-0.1 4,-0.3 -0.814 91.1-143.8-124.1 78.8 -5.1 -20.8 42.1 90 92 A P T 3 S+ 0 0 108 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.175 76.5 0.5 -54.6 131.5 -6.8 -23.6 44.0 91 93 A G T 3 S+ 0 0 70 -5,-0.2 -5,-0.1 2,-0.1 -4,-0.1 0.545 93.6 123.4 78.2 2.9 -4.5 -26.1 45.6 92 94 A L S < S+ 0 0 13 -3,-2.2 -1,-0.1 -6,-0.1 4,-0.0 0.939 70.3 33.9 -69.1 -50.6 -1.4 -24.4 44.4 93 95 A L S S- 0 0 5 -4,-0.3 -2,-0.1 1,-0.1 -1,-0.1 -0.841 73.4-134.5-106.5 140.7 0.4 -23.8 47.7 94 96 A P S S+ 0 0 119 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.765 98.8 62.5 -63.4 -23.9 0.2 -26.1 50.7 95 97 A D > - 0 0 61 1,-0.1 3,-1.4 2,-0.0 -9,-0.2 -0.918 65.2-170.2-107.1 106.0 -0.4 -23.0 53.0 96 98 A D T 3 S+ 0 0 74 -2,-0.7 -9,-0.2 1,-0.3 -10,-0.2 0.472 80.7 73.2 -77.6 1.0 -3.7 -21.4 52.0 97 99 A R T 3 + 0 0 168 -13,-0.1 2,-0.3 -12,-0.1 -1,-0.3 0.571 67.3 106.6 -89.9 -14.6 -2.7 -18.5 54.3 98 100 A I < - 0 0 2 -3,-1.4 -13,-2.9 -14,-0.1 -12,-0.4 -0.584 62.7-150.5 -66.1 126.9 0.1 -17.1 51.9 99 101 A T B > -L 84 0E 21 -2,-0.3 4,-2.2 -15,-0.3 -15,-0.2 -0.520 23.4-113.8-102.3 164.1 -1.4 -13.9 50.3 100 102 A V H > S+ 0 0 0 -17,-2.3 4,-2.7 -20,-0.4 -18,-0.2 0.919 117.0 53.9 -61.2 -42.4 -0.8 -12.1 47.0 101 103 A R H > S+ 0 0 34 -20,-3.0 4,-1.2 -18,-0.3 -1,-0.2 0.897 107.0 51.3 -61.3 -41.2 0.7 -9.2 48.8 102 104 A Q H 4>S+ 0 0 29 -21,-0.3 5,-3.0 1,-0.2 6,-0.7 0.911 111.3 48.2 -61.6 -42.7 3.2 -11.4 50.5 103 105 A V H ><5S+ 0 0 0 -4,-2.2 3,-1.5 4,-0.2 -2,-0.2 0.946 110.6 50.0 -59.0 -49.2 4.2 -13.0 47.1 104 106 A M H 3<5S+ 0 0 1 -4,-2.7 177,-2.1 1,-0.3 -1,-0.2 0.719 114.8 43.9 -71.1 -17.0 4.6 -9.7 45.4 105 107 A S T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.208 113.9-112.0-107.9 11.6 6.9 -8.3 48.1 106 108 A H T < 5S+ 0 0 1 -3,-1.5 50,-3.0 -4,-0.2 -3,-0.2 0.836 86.5 115.7 58.7 40.4 9.0 -11.5 48.5 107 109 A R < + 0 0 52 -5,-3.0 45,-2.7 48,-0.2 47,-0.4 0.188 42.4 95.3-115.7 13.0 7.7 -12.2 52.0 108 110 A S S S- 0 0 1 -6,-0.7 -5,-0.1 43,-0.2 41,-0.1 0.664 84.8-129.6 -79.6 -19.8 5.9 -15.5 51.2 109 111 A G + 0 0 3 45,-0.3 39,-2.4 1,-0.3 2,-0.2 0.364 52.4 152.6 82.6 -2.1 8.7 -17.9 52.2 110 112 A L - 0 0 5 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.434 49.2-115.2 -68.0 131.1 8.6 -19.7 48.9 111 113 A Y - 0 0 40 34,-0.3 2,-1.0 31,-0.3 -1,-0.1 -0.301 22.3-118.5 -66.9 141.7 12.0 -21.3 48.1 112 114 A D > - 0 0 17 1,-0.2 3,-2.1 45,-0.2 4,-0.3 -0.700 21.6-162.8 -85.0 103.2 13.8 -19.9 45.1 113 115 A Y T >> S+ 0 0 1 -2,-1.0 4,-1.5 1,-0.3 3,-1.5 0.664 82.0 75.6 -58.7 -23.3 14.1 -23.0 42.8 114 116 A T H 3> S+ 0 0 15 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.744 80.2 70.8 -68.1 -17.3 16.8 -21.2 40.7 115 117 A N H <4 S+ 0 0 101 -3,-2.1 -1,-0.3 2,-0.2 -2,-0.2 0.743 102.7 44.3 -66.2 -20.2 19.2 -21.9 43.6 116 118 A D H X4 S+ 0 0 67 -3,-1.5 3,-1.4 -4,-0.3 -2,-0.2 0.916 114.2 50.1 -77.0 -51.8 19.1 -25.5 42.5 117 119 A M H 3< S+ 0 0 32 -4,-1.5 3,-0.3 1,-0.3 -2,-0.2 0.810 116.8 34.6 -61.3 -41.4 19.4 -24.7 38.8 118 120 A F T 3< + 0 0 46 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.1 0.050 68.6 120.9-114.4 26.5 22.4 -22.4 38.9 119 121 A A S < S+ 0 0 84 -3,-1.4 2,-0.5 1,-0.2 -1,-0.2 0.887 90.5 37.1 -51.8 -37.6 24.7 -23.8 41.6 120 122 A Q S > S- 0 0 125 -3,-0.3 4,-2.1 1,-0.2 5,-0.3 -0.987 90.0-145.7-114.1 126.5 27.2 -24.1 38.8 121 123 A T H > S+ 0 0 20 -2,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.935 87.8 29.7 -64.9 -60.3 26.9 -21.2 36.4 122 124 A V H > S+ 0 0 30 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.955 121.8 49.8 -74.6 -42.1 27.7 -22.5 32.9 123 125 A P H > S+ 0 0 67 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.906 112.3 50.1 -57.0 -43.0 26.4 -26.1 33.5 124 126 A G H X S+ 0 0 5 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.914 110.7 48.1 -63.7 -41.2 23.2 -24.7 34.9 125 127 A F H X S+ 0 0 2 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.940 110.8 51.2 -63.2 -44.9 22.8 -22.4 31.9 126 128 A E H < S+ 0 0 137 -4,-3.0 4,-0.4 1,-0.2 -1,-0.2 0.846 109.7 53.1 -62.7 -29.5 23.4 -25.3 29.6 127 129 A S H < S+ 0 0 58 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.925 121.2 26.2 -67.5 -46.0 20.8 -27.3 31.5 128 130 A V H >< S+ 0 0 2 -4,-1.9 3,-2.0 1,-0.2 102,-0.3 0.649 94.3 90.9 -94.5 -18.3 18.0 -24.8 31.2 129 131 A R T 3< S+ 0 0 76 -4,-2.4 99,-2.6 1,-0.3 100,-0.2 0.769 100.5 28.8 -60.5 -32.9 18.7 -22.7 28.1 130 132 A N T 3 S+ 0 0 122 -4,-0.4 2,-0.4 -3,-0.2 -1,-0.3 0.114 98.8 109.2-112.1 18.9 16.7 -24.9 25.7 131 133 A K < - 0 0 96 -3,-2.0 2,-0.5 2,-0.0 99,-0.5 -0.771 54.6-149.7 -96.3 146.7 14.1 -26.2 28.1 132 134 A V - 0 0 95 -2,-0.4 2,-0.3 98,-0.1 -2,-0.0 -0.969 18.9-173.5-112.4 123.4 10.5 -25.3 28.2 133 135 A F - 0 0 27 -2,-0.5 2,-0.2 3,-0.0 3,-0.0 -0.860 19.9-130.7-110.3 148.4 8.8 -25.3 31.6 134 136 A S > - 0 0 53 -2,-0.3 4,-1.5 1,-0.1 5,-0.1 -0.539 31.2-111.0 -82.0 163.7 5.2 -24.9 32.6 135 137 A Y H > S+ 0 0 19 1,-0.2 4,-2.1 -2,-0.2 3,-0.4 0.947 121.3 52.3 -54.2 -46.7 4.4 -22.4 35.3 136 138 A Q H > S+ 0 0 86 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.870 101.1 60.5 -62.3 -37.4 3.3 -25.4 37.5 137 139 A D H > S+ 0 0 75 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.900 106.8 46.2 -54.8 -43.9 6.6 -27.2 36.8 138 140 A L H X S+ 0 0 0 -4,-1.5 4,-2.1 -3,-0.4 -1,-0.2 0.906 111.3 51.1 -69.0 -41.7 8.5 -24.3 38.4 139 141 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.936 108.3 52.3 -58.7 -43.4 6.2 -24.1 41.4 140 142 A T H X S+ 0 0 74 -4,-2.8 4,-0.8 1,-0.2 -1,-0.2 0.887 106.7 53.9 -60.0 -40.9 6.6 -27.8 42.0 141 143 A L H >< S+ 0 0 47 -4,-1.8 3,-0.7 -5,-0.2 4,-0.3 0.917 110.7 46.4 -59.9 -44.0 10.4 -27.3 42.0 142 144 A S H >< S+ 0 0 0 -4,-2.1 3,-2.0 1,-0.2 -31,-0.3 0.923 107.1 57.3 -59.8 -44.6 10.1 -24.7 44.7 143 145 A L H 3< S+ 0 0 56 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.585 84.3 79.8 -73.2 -6.8 7.7 -26.8 46.8 144 146 A K T << S+ 0 0 140 -4,-0.8 2,-0.4 -3,-0.7 -1,-0.3 0.728 95.6 57.2 -63.1 -22.1 10.3 -29.6 47.0 145 147 A H S < S- 0 0 66 -3,-2.0 -34,-0.3 -4,-0.3 3,-0.1 -0.854 94.9-114.9-102.8 147.9 11.8 -27.3 49.7 146 148 A G - 0 0 62 -2,-0.4 -35,-0.1 1,-0.1 -1,-0.1 -0.243 47.5 -82.9 -70.4 163.4 10.0 -26.2 52.7 147 149 A V - 0 0 80 1,-0.1 -37,-0.2 -37,-0.1 -1,-0.1 -0.354 30.2-136.3 -63.7 156.5 9.3 -22.5 53.1 148 150 A T S S+ 0 0 79 -39,-2.4 2,-0.3 1,-0.2 -1,-0.1 0.558 80.8 2.6 -93.0 -9.4 12.2 -20.4 54.5 149 151 A N S S- 0 0 27 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.955 89.7 -78.3-165.3 161.0 10.0 -18.3 56.9 150 152 A A S > S- 0 0 59 -2,-0.3 3,-2.4 1,-0.2 4,-0.4 -0.316 71.3 -73.3 -63.1 154.0 6.4 -18.0 58.0 151 153 A P T 3 S- 0 0 42 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.300 118.2 -1.0 -54.2 130.5 4.0 -16.2 55.6 152 154 A G T 3 S+ 0 0 16 -45,-2.7 -44,-0.2 2,-0.2 -2,-0.1 0.259 103.6 111.0 81.5 -10.7 4.8 -12.5 55.6 153 155 A A S < S+ 0 0 71 -3,-2.4 2,-0.3 -46,-0.3 -45,-0.1 0.646 75.7 13.7 -81.0 -19.7 7.5 -12.8 58.2 154 156 A A - 0 0 42 -47,-0.4 2,-0.5 -4,-0.4 -45,-0.3 -0.984 69.6-111.8-156.1 144.1 10.7 -12.0 56.3 155 157 A Y + 0 0 56 -2,-0.3 2,-0.3 116,-0.2 -48,-0.2 -0.731 43.4 157.1 -77.1 125.7 12.0 -10.6 53.1 156 158 A S - 0 0 47 -50,-3.0 -47,-0.2 -2,-0.5 -48,-0.2 -0.846 39.9-129.5-152.0 102.9 13.7 -13.3 50.9 157 159 A Y + 0 0 51 -2,-0.3 2,-0.4 -50,-0.1 -45,-0.2 -0.378 35.5 173.9 -56.0 132.3 13.8 -12.6 47.2 158 160 A S >> - 0 0 1 -55,-0.2 3,-1.6 1,-0.1 4,-0.6 -0.956 37.1-150.4-147.4 124.3 12.5 -15.5 45.3 159 161 A N H >> S+ 0 0 16 -2,-0.4 4,-1.2 1,-0.3 3,-1.1 0.822 96.4 73.1 -55.4 -31.9 11.8 -15.9 41.5 160 162 A T H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 3,-0.4 0.839 85.8 63.9 -55.1 -35.2 9.0 -18.3 42.5 161 163 A N H <> S+ 0 0 0 -3,-1.6 4,-1.6 1,-0.2 -1,-0.3 0.879 105.2 43.5 -58.2 -37.0 6.9 -15.4 43.7 162 164 A F H - 0 0 48 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.372 34.0-115.9 -72.9 157.6 -1.3 -15.3 28.1 177 179 A V H > S+ 0 0 3 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.893 117.3 59.1 -61.9 -34.8 1.1 -13.0 29.9 178 180 A A H > S+ 0 0 31 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.928 106.5 46.4 -60.1 -43.6 2.4 -11.9 26.5 179 181 A T H > S+ 0 0 55 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.916 114.0 47.9 -61.8 -43.8 -1.0 -10.7 25.5 180 182 A E H X S+ 0 0 8 -4,-2.2 4,-2.5 1,-0.2 5,-0.3 0.923 112.3 48.2 -67.7 -41.6 -1.5 -8.9 28.8 181 183 A Y H X>S+ 0 0 0 -4,-3.1 5,-2.7 -5,-0.2 4,-1.9 0.926 114.6 48.0 -59.6 -44.8 1.8 -7.2 28.7 182 184 A Q H <>S+ 0 0 80 -4,-2.4 5,-2.9 -5,-0.3 -2,-0.2 0.955 118.1 37.5 -60.1 -51.3 1.1 -6.2 25.1 183 185 A N H <5S+ 0 0 97 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.858 125.4 36.4 -75.9 -33.5 -2.3 -4.8 25.7 184 186 A R H <5S+ 0 0 40 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.646 136.6 2.1 -95.0 -20.7 -1.8 -3.2 29.1 185 187 A I T X5S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.3 6,-0.2 0.630 121.6 49.0-132.5 -60.6 1.8 -1.9 28.8 186 188 A F T 4XS+ 0 0 2 -5,-2.7 5,-2.6 1,-0.2 4,-0.4 0.931 116.9 39.4 -65.7 -45.7 3.7 -2.3 25.5 187 189 A T T >4 < + 0 0 6 -5,-2.6 3,-1.8 -6,-0.2 -1,-0.2 -0.548 3.3 173.2 -85.8 79.6 7.3 0.3 23.5 192 194 A T T 3 S+ 0 0 83 -2,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.608 74.5 47.6 -72.0 -10.2 8.5 -0.6 20.1 193 195 A D T 3 S+ 0 0 24 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.230 93.0 98.2-107.3 10.5 11.6 -2.4 21.3 194 196 A T < + 0 0 3 -3,-1.8 2,-0.3 46,-0.1 46,-0.2 -0.868 45.9 161.5-114.6 133.0 9.9 -4.4 24.0 195 197 A F B -K 239 0D 53 44,-2.3 44,-2.7 -2,-0.4 2,-0.4 -0.961 34.0-158.1-145.4 155.4 8.8 -8.0 23.6 196 198 A Y + 0 0 23 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.900 28.6 157.8-136.3 105.8 7.8 -11.2 25.4 197 199 A V > - 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