==== 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 01-JUL-03 1PWD . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE PRECURSOR; . 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) . 12711.0 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 . 15 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.9 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 0 117 0, 0.0 341,-0.1 0, 0.0 340,-0.0 0.000 360.0 360.0 360.0 147.4 18.2 17.5 40.6 2 4 A P - 0 0 55 0, 0.0 341,-0.2 0, 0.0 3,-0.1 -0.232 360.0 -88.9 -58.1 156.8 21.9 18.0 40.1 3 5 A A - 0 0 75 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.529 48.5-103.2 -66.7 137.7 23.0 17.9 36.4 4 6 A P - 0 0 12 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.329 32.1-129.0 -56.9 148.8 23.9 14.3 35.2 5 7 A D > + 0 0 11 334,-2.3 4,-2.5 1,-0.2 5,-0.1 -0.862 26.9 179.0-107.2 96.8 27.7 13.8 35.0 6 8 A D H > S+ 0 0 61 -2,-0.8 4,-2.8 2,-0.2 5,-0.2 0.820 82.2 56.2 -70.1 -33.1 28.6 12.5 31.6 7 9 A T H > S+ 0 0 100 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.935 110.4 46.8 -61.5 -42.1 32.3 12.4 32.3 8 10 A G H > S+ 0 0 12 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.936 111.2 50.4 -63.9 -43.1 31.5 10.2 35.3 9 11 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.915 108.8 53.0 -58.3 -42.7 29.2 8.0 33.2 10 12 A Q H X S+ 0 0 123 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.926 109.2 49.2 -57.2 -45.6 32.0 7.7 30.6 11 13 A A H X S+ 0 0 43 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.890 108.1 53.5 -65.1 -38.3 34.4 6.5 33.4 12 14 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.951 111.0 46.1 -62.1 -48.0 31.9 3.9 34.8 13 15 A L H X S+ 0 0 3 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.921 112.5 50.2 -61.7 -43.6 31.5 2.4 31.3 14 16 A H H X S+ 0 0 110 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.917 110.7 50.0 -61.1 -39.6 35.3 2.3 30.7 15 17 A T H X S+ 0 0 42 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.924 107.4 53.8 -63.4 -43.7 35.9 0.7 34.1 16 18 A A H ><>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 3,-0.6 0.913 108.3 49.8 -60.1 -39.5 33.2 -2.0 33.3 17 19 A L H ><5S+ 0 0 39 -4,-2.2 3,-1.5 1,-0.2 -1,-0.2 0.921 107.2 54.4 -61.6 -44.3 35.1 -2.8 30.1 18 20 A S H 3<5S+ 0 0 96 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.730 108.3 51.7 -61.4 -20.3 38.4 -3.1 32.0 19 21 A Q T <<5S- 0 0 60 -4,-1.1 310,-0.3 -3,-0.6 -1,-0.3 0.415 133.5 -81.2 -99.8 -1.7 36.7 -5.6 34.4 20 22 A G T < 5S+ 0 0 32 -3,-1.5 -3,-0.2 -4,-0.5 -2,-0.1 0.392 81.2 134.5 120.7 4.3 35.4 -7.9 31.6 21 23 A A < - 0 0 4 -5,-2.3 -1,-0.3 1,-0.2 3,-0.1 -0.663 44.3-151.7 -75.7 125.1 32.2 -6.4 30.1 22 24 A P S S+ 0 0 18 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.917 80.8 3.4 -61.1 -36.5 32.5 -6.7 26.3 23 25 A G E -A 40 0A 0 17,-0.3 299,-1.8 19,-0.1 2,-0.3 -0.984 64.5-174.7-147.1 154.4 30.2 -3.6 26.1 24 26 A A E +AB 39 321A 0 15,-2.4 15,-2.7 -2,-0.3 2,-0.3 -0.993 10.8 168.4-150.5 141.7 28.5 -1.2 28.5 25 27 A M E -AB 38 320A 0 295,-2.7 295,-2.4 -2,-0.3 2,-0.3 -0.972 13.0-164.3-155.1 166.6 26.0 1.6 27.9 26 28 A V E -AB 37 319A 1 11,-2.5 11,-2.4 -2,-0.3 2,-0.4 -0.983 3.6-163.6-157.8 139.3 23.6 4.1 29.6 27 29 A R E -AB 36 318A 24 291,-2.4 291,-2.2 -2,-0.3 2,-0.5 -0.995 7.2-167.7-126.9 128.3 20.7 6.4 28.6 28 30 A V E -AB 35 317A 0 7,-2.7 7,-2.6 -2,-0.4 2,-0.7 -0.960 10.8-160.0-111.6 131.2 19.4 9.2 30.8 29 31 A D E -AB 34 316A 38 287,-2.8 287,-1.9 -2,-0.5 2,-1.0 -0.934 14.5-172.1-102.9 104.4 16.1 11.0 30.1 30 32 A D E > -AB 33 315A 34 3,-3.1 3,-1.5 -2,-0.7 285,-0.2 -0.738 67.0 -58.6-100.9 82.6 16.6 14.2 32.1 31 33 A N T 3 S- 0 0 110 283,-2.4 -1,-0.2 -2,-1.0 284,-0.1 0.879 119.5 -30.6 48.0 45.7 13.2 15.9 31.8 32 34 A G T 3 S+ 0 0 64 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.437 119.3 101.4 96.2 -3.3 13.4 15.9 28.0 33 35 A T E < -A 30 0A 85 -3,-1.5 -3,-3.1 2,-0.0 2,-0.3 -0.973 64.2-142.3-110.7 126.1 17.1 16.2 27.5 34 36 A I E -A 29 0A 66 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.662 15.5-169.2 -93.6 140.1 18.8 13.0 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 14.8 174.4-117.0 135.0 22.2 11.7 27.7 36 38 A Q E +A 27 0A 119 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.966 5.2 164.0-148.1 124.6 23.5 8.6 25.9 37 39 A L E +A 26 0A 31 -11,-2.4 -11,-2.5 -2,-0.4 2,-0.3 -0.988 3.5 171.6-138.7 147.0 26.9 6.9 26.2 38 40 A S E -A 25 0A 55 -2,-0.3 2,-0.4 -13,-0.2 -13,-0.2 -0.985 6.6-172.6-150.4 147.0 28.2 3.5 25.1 39 41 A E E +A 24 0A 61 -15,-2.7 -15,-2.4 -2,-0.3 2,-0.2 -0.996 48.7 3.6-139.9 144.6 31.6 1.8 25.0 40 42 A G E S-A 23 0A 27 -2,-0.4 10,-2.3 -17,-0.2 2,-0.4 -0.506 87.7 -27.8 92.0-155.1 32.7 -1.6 23.6 41 43 A V B -H 49 0B 36 -19,-2.3 8,-0.3 8,-0.3 3,-0.2 -0.831 16.0-164.2-121.6 137.5 31.0 -4.3 21.6 42 44 A A S S+ 0 0 0 6,-2.6 167,-2.4 -2,-0.4 2,-0.4 0.743 101.6 28.2 -74.2 -35.7 27.6 -5.8 21.1 43 45 A D > - 0 0 24 5,-1.5 4,-2.0 165,-0.1 5,-0.4 -0.970 68.9-167.6-132.6 114.0 29.2 -8.9 19.5 44 46 A R T 4 S+ 0 0 134 -2,-0.4 -1,-0.1 -3,-0.2 5,-0.0 0.681 87.7 52.4 -79.7 -15.6 32.8 -9.6 20.7 45 47 A A T 4 S+ 0 0 91 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.878 120.8 30.7 -86.7 -39.0 33.4 -12.1 17.9 46 48 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.679 102.0-129.0 -89.2 -19.6 32.4 -9.8 15.0 47 49 A G < + 0 0 45 -4,-2.0 -3,-0.2 1,-0.3 2,-0.1 0.473 45.7 164.0 85.5 2.6 33.5 -6.6 16.8 48 50 A R - 0 0 84 -5,-0.4 -6,-2.6 -7,-0.1 -5,-1.5 -0.346 40.4-115.8 -58.3 128.8 30.1 -4.9 16.2 49 51 A A B -H 41 0B 60 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.279 21.6-120.1 -69.1 144.3 29.9 -1.9 18.5 50 52 A I - 0 0 4 -10,-2.3 2,-0.3 -28,-0.1 -1,-0.1 -0.559 34.0-176.2 -75.6 146.9 27.3 -1.6 21.3 51 53 A T > - 0 0 52 -2,-0.2 3,-2.4 -12,-0.1 -26,-0.1 -0.988 40.4-108.5-144.3 157.9 24.9 1.3 21.1 52 54 A T T 3 S+ 0 0 13 -2,-0.3 190,-0.6 1,-0.3 191,-0.5 0.562 115.3 60.7 -68.1 -6.8 22.1 2.6 23.3 53 55 A T T 3 S+ 0 0 93 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.503 77.6 114.8 -93.6 -2.7 19.5 1.5 20.7 54 56 A D < - 0 0 4 -3,-2.4 188,-0.3 153,-0.1 153,-0.3 -0.439 66.4-127.4 -70.4 131.7 20.5 -2.2 21.0 55 57 A R B +i 207 0C 44 151,-2.5 153,-2.6 -2,-0.2 2,-0.3 -0.405 35.1 172.4 -71.8 158.2 17.8 -4.5 22.4 56 58 A F E -J 240 0D 0 184,-2.3 184,-2.5 151,-0.2 2,-0.5 -0.961 39.9 -88.7-158.0 167.6 18.6 -6.7 25.3 57 59 A R E -J 239 0D 6 -2,-0.3 182,-0.2 182,-0.2 243,-0.2 -0.775 30.5-162.8 -87.1 122.3 17.2 -9.1 27.9 58 60 A V > - 0 0 0 180,-2.2 3,-1.8 -2,-0.5 247,-0.2 0.464 17.9-168.0 -89.1 -3.8 16.2 -7.1 31.0 59 61 A G G > + 0 0 2 179,-0.5 3,-2.5 177,-0.4 179,-0.4 -0.220 68.9 8.3 54.5-134.2 16.0 -10.1 33.4 60 62 A S G > S+ 0 0 16 1,-0.3 3,-2.1 2,-0.2 4,-0.4 0.584 108.3 85.3 -66.1 -8.9 14.3 -9.4 36.7 61 63 A V G X> S+ 0 0 0 -3,-1.8 3,-1.7 1,-0.3 4,-0.9 0.827 76.4 77.0 -54.4 -27.2 13.1 -6.0 35.5 62 64 A T H <> S+ 0 0 0 -3,-2.5 4,-2.4 1,-0.3 3,-0.4 0.822 77.3 70.8 -49.6 -33.3 10.3 -8.1 34.2 63 65 A K H <> S+ 0 0 0 -3,-2.1 4,-2.6 172,-0.5 -1,-0.3 0.862 93.3 54.8 -58.1 -33.5 9.0 -8.3 37.7 64 66 A S H <> S+ 0 0 0 -3,-1.7 4,-2.3 -4,-0.4 -1,-0.2 0.865 107.5 49.7 -68.2 -36.7 7.9 -4.6 37.5 65 67 A F H X S+ 0 0 0 -4,-0.9 4,-2.0 -3,-0.4 -2,-0.2 0.931 112.0 48.0 -63.3 -44.9 5.9 -5.3 34.3 66 68 A S H X S+ 0 0 0 -4,-2.4 4,-2.3 168,-0.3 -2,-0.2 0.908 111.5 50.9 -61.1 -42.1 4.2 -8.3 36.1 67 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 -5,-0.2 -1,-0.2 0.896 106.2 54.0 -65.0 -40.4 3.5 -6.1 39.1 68 70 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.930 109.3 48.9 -58.0 -44.2 2.0 -3.4 37.0 69 71 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.957 112.5 47.9 -58.7 -49.8 -0.4 -5.9 35.4 70 72 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.905 110.6 50.9 -60.5 -40.8 -1.4 -7.3 38.8 71 73 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.858 107.5 52.6 -71.8 -31.2 -2.0 -3.8 40.3 72 74 A Q H X S+ 0 0 27 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.886 106.9 53.8 -64.9 -36.6 -4.2 -2.9 37.4 73 75 A L H <>S+ 0 0 0 -4,-2.1 5,-2.5 2,-0.2 6,-0.7 0.896 107.5 51.2 -64.3 -33.1 -6.2 -6.1 38.1 74 76 A V H ><5S+ 0 0 24 -4,-1.9 3,-1.8 4,-0.2 -2,-0.2 0.948 107.7 51.8 -65.3 -46.5 -6.5 -4.8 41.7 75 77 A D H 3<5S+ 0 0 62 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.860 109.1 52.0 -56.6 -34.9 -7.8 -1.5 40.3 76 78 A E T 3<5S- 0 0 90 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.449 117.2-113.0 -82.0 -3.6 -10.4 -3.5 38.3 77 79 A G T < 5S+ 0 0 66 -3,-1.8 -3,-0.2 -4,-0.4 -2,-0.1 0.592 88.1 111.0 87.3 11.0 -11.6 -5.4 41.4 78 80 A K S - 0 0 89 -2,-0.3 3,-1.6 1,-0.1 20,-0.3 -0.979 13.3-147.8-113.0 119.9 -7.2 -8.5 46.4 81 83 A L T 3 S+ 0 0 5 -2,-0.5 20,-3.0 1,-0.3 21,-0.3 0.774 98.4 49.0 -55.9 -29.9 -3.6 -8.0 47.6 82 84 A D T 3 S+ 0 0 94 18,-0.2 -1,-0.3 17,-0.1 2,-0.2 0.404 88.6 103.1 -97.6 5.7 -4.4 -9.5 51.0 83 85 A A S < S- 0 0 21 -3,-1.6 17,-2.1 1,-0.1 18,-0.2 -0.518 83.4 -94.1 -77.7 152.4 -6.2 -12.6 49.8 84 86 A S B >> -L 99 0E 20 15,-0.2 3,-1.1 -2,-0.2 4,-0.6 -0.365 23.2-129.2 -54.8 141.8 -4.5 -16.0 49.9 85 87 A V H >> S+ 0 0 0 13,-2.8 4,-2.0 1,-0.3 3,-1.6 0.905 111.7 59.7 -55.9 -43.9 -2.7 -17.1 46.7 86 88 A N H 34 S+ 0 0 14 12,-0.4 -1,-0.3 1,-0.3 5,-0.1 0.683 87.9 72.9 -64.6 -17.3 -4.7 -20.3 47.0 87 89 A T H <4 S+ 0 0 93 -3,-1.1 -1,-0.3 9,-0.2 -2,-0.2 0.874 113.9 25.0 -57.3 -38.8 -7.9 -18.4 46.9 88 90 A Y H << S+ 0 0 39 -3,-1.6 -2,-0.2 -4,-0.6 -1,-0.2 0.727 134.2 35.3 -96.7 -28.7 -7.2 -17.9 43.1 89 91 A L S >< S- 0 0 19 -4,-2.0 3,-2.2 -5,-0.1 4,-0.4 -0.808 90.7-147.8-128.3 76.7 -4.9 -20.9 42.4 90 92 A P T 3 S+ 0 0 109 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.196 75.7 4.9 -61.5 143.4 -6.5 -23.6 44.7 91 93 A G T 3 S+ 0 0 70 -5,-0.1 -5,-0.1 2,-0.1 -4,-0.1 0.570 94.4 119.9 66.2 6.4 -4.0 -26.1 46.1 92 94 A L S < S+ 0 0 13 -3,-2.2 -1,-0.1 -6,-0.1 4,-0.0 0.945 70.3 35.9 -67.1 -49.5 -1.0 -24.3 44.6 93 95 A L S S- 0 0 7 -4,-0.4 -2,-0.1 5,-0.1 -1,-0.0 -0.746 78.0-127.1-107.7 148.9 0.9 -23.5 47.7 94 96 A P S S+ 0 0 98 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.660 97.1 55.1 -68.4 -14.8 1.2 -25.7 50.9 95 97 A D > - 0 0 49 1,-0.1 3,-1.6 3,-0.0 -9,-0.2 -0.965 62.9-160.7-127.1 115.0 0.1 -22.8 53.1 96 98 A D T 3 S+ 0 0 114 -2,-0.5 -10,-0.2 1,-0.3 -9,-0.2 0.723 87.3 74.9 -60.8 -18.9 -3.1 -20.9 52.6 97 99 A R T 3 + 0 0 150 -13,-0.1 2,-0.5 -12,-0.1 -1,-0.3 0.672 68.3 103.0 -73.4 -15.3 -1.7 -18.1 54.7 98 100 A I < - 0 0 0 -3,-1.6 -13,-2.8 4,-0.1 -12,-0.4 -0.591 61.6-160.4 -71.1 121.8 0.6 -16.9 51.9 99 101 A T B > -L 84 0E 20 -2,-0.5 4,-2.2 -15,-0.3 -15,-0.2 -0.516 30.4-111.9-104.5 167.1 -1.0 -13.8 50.3 100 102 A V H > S+ 0 0 0 -17,-2.1 4,-2.7 -20,-0.3 -18,-0.2 0.925 117.9 52.9 -60.6 -44.0 -0.6 -12.0 47.0 101 103 A R H > S+ 0 0 35 -20,-3.0 4,-1.2 -18,-0.2 -1,-0.2 0.886 108.1 51.1 -58.4 -43.4 1.0 -9.0 48.7 102 104 A Q H 4>S+ 0 0 23 -21,-0.3 5,-2.8 1,-0.2 6,-0.7 0.917 110.7 48.6 -63.6 -42.6 3.6 -11.3 50.4 103 105 A V H ><5S+ 0 0 1 -4,-2.2 3,-1.5 1,-0.2 -2,-0.2 0.947 110.7 50.5 -59.7 -48.2 4.5 -12.9 47.1 104 106 A M H 3<5S+ 0 0 1 -4,-2.7 177,-2.2 1,-0.3 -1,-0.2 0.704 115.1 42.6 -69.0 -18.1 4.9 -9.5 45.3 105 107 A S T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.224 113.8-111.8-106.8 11.2 7.2 -8.2 48.0 106 108 A H T < 5S+ 0 0 1 -3,-1.5 50,-2.9 -4,-0.3 -3,-0.2 0.847 86.8 116.3 60.8 35.9 9.3 -11.4 48.5 107 109 A R < + 0 0 54 -5,-2.8 45,-2.4 48,-0.2 47,-0.4 0.199 42.8 94.4-110.9 13.9 7.9 -12.0 51.9 108 110 A S S S- 0 0 1 -6,-0.7 -5,-0.1 43,-0.2 41,-0.1 0.693 85.2-129.6 -82.4 -18.7 6.2 -15.3 51.1 109 111 A G + 0 0 2 45,-0.3 39,-2.3 1,-0.3 2,-0.2 0.369 52.2 153.3 79.9 -1.3 9.0 -17.7 52.1 110 112 A L - 0 0 4 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.413 48.0-118.3 -66.1 129.1 8.9 -19.6 48.8 111 113 A Y - 0 0 44 34,-0.2 2,-0.9 -2,-0.2 -1,-0.1 -0.367 22.6-117.2 -66.5 143.0 12.3 -21.1 48.0 112 114 A D > - 0 0 16 45,-0.2 3,-2.1 1,-0.2 4,-0.3 -0.713 20.0-161.2 -86.8 105.8 14.0 -19.9 44.9 113 115 A Y T >> S+ 0 0 2 -2,-0.9 4,-1.7 1,-0.3 3,-1.4 0.681 84.1 74.5 -56.4 -24.6 14.3 -22.9 42.5 114 116 A T H 3> S+ 0 0 14 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.767 81.9 68.6 -70.0 -17.3 17.0 -21.1 40.5 115 117 A N H <4 S+ 0 0 99 -3,-2.1 -1,-0.3 2,-0.2 -2,-0.2 0.778 104.5 43.2 -65.7 -25.4 19.4 -21.7 43.4 116 118 A D H X4 S+ 0 0 78 -3,-1.4 3,-0.9 -4,-0.3 4,-0.2 0.857 114.4 51.3 -81.6 -39.5 19.2 -25.4 42.4 117 119 A M H 3< S+ 0 0 30 -4,-1.7 3,-0.3 1,-0.2 -2,-0.2 0.853 117.1 34.0 -65.9 -39.1 19.5 -24.6 38.7 118 120 A F T 3< + 0 0 42 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.1 0.007 68.8 123.3-117.2 31.1 22.5 -22.4 38.7 119 121 A A S < S+ 0 0 80 -3,-0.9 2,-0.5 1,-0.2 -1,-0.2 0.841 91.2 36.0 -56.8 -33.2 24.7 -23.8 41.4 120 122 A Q S > S- 0 0 128 -3,-0.3 4,-2.2 -4,-0.2 5,-0.3 -0.994 91.4-146.3-116.1 126.4 27.3 -24.1 38.6 121 123 A T H > S+ 0 0 24 -2,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.942 88.3 30.3 -64.2 -58.6 26.9 -21.1 36.3 122 124 A V H > S+ 0 0 30 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.946 121.1 49.7 -74.7 -46.6 27.7 -22.4 32.8 123 125 A P H > S+ 0 0 66 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.921 112.7 49.5 -56.9 -38.7 26.5 -26.0 33.3 124 126 A G H X S+ 0 0 6 -4,-2.2 4,-2.0 2,-0.2 5,-0.2 0.912 110.1 49.6 -68.2 -39.8 23.2 -24.7 34.7 125 127 A F H X S+ 0 0 2 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.930 110.7 50.8 -57.9 -46.7 22.8 -22.3 31.8 126 128 A E H < S+ 0 0 136 -4,-2.8 4,-0.3 1,-0.2 -2,-0.2 0.843 110.2 52.0 -59.2 -33.8 23.5 -25.2 29.5 127 129 A S H < S+ 0 0 61 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.914 121.7 26.7 -69.6 -41.9 20.8 -27.3 31.3 128 130 A V H >< S+ 0 0 3 -4,-2.0 3,-2.0 1,-0.1 102,-0.3 0.629 93.9 90.5 -97.6 -18.1 18.0 -24.7 31.1 129 131 A R T 3< S+ 0 0 78 -4,-2.4 99,-2.7 1,-0.3 100,-0.2 0.792 100.1 30.1 -58.2 -33.8 18.7 -22.7 28.0 130 132 A N T 3 S+ 0 0 123 -4,-0.3 2,-0.3 97,-0.2 -1,-0.3 0.110 98.7 108.3-110.6 17.1 16.7 -24.8 25.6 131 133 A K < - 0 0 97 -3,-2.0 2,-0.5 2,-0.0 99,-0.5 -0.760 54.8-149.4 -95.3 146.2 14.1 -26.1 28.1 132 134 A V - 0 0 95 -2,-0.3 2,-0.3 98,-0.1 99,-0.0 -0.981 19.2-174.1-111.6 123.3 10.4 -25.2 28.2 133 135 A F - 0 0 28 -2,-0.5 2,-0.2 97,-0.1 3,-0.0 -0.869 20.7-131.2-111.4 148.4 8.8 -25.2 31.6 134 136 A S > - 0 0 54 -2,-0.3 4,-1.5 1,-0.1 5,-0.2 -0.555 32.4-110.9 -79.9 165.5 5.2 -24.7 32.6 135 137 A Y H > S+ 0 0 22 1,-0.2 4,-2.2 -2,-0.2 3,-0.4 0.954 121.8 53.9 -55.3 -48.9 4.5 -22.3 35.5 136 138 A Q H > S+ 0 0 84 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.875 101.1 58.9 -57.6 -38.5 3.5 -25.4 37.5 137 139 A D H > S+ 0 0 76 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.900 108.3 45.3 -55.7 -43.8 6.8 -27.1 36.8 138 140 A L H X S+ 0 0 0 -4,-1.5 4,-2.2 -3,-0.4 -1,-0.2 0.898 111.8 51.1 -69.4 -41.0 8.7 -24.2 38.4 139 141 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.947 108.9 52.0 -58.9 -47.4 6.4 -24.0 41.4 140 142 A T H X S+ 0 0 75 -4,-3.1 4,-0.9 1,-0.2 -2,-0.2 0.906 107.0 52.8 -56.4 -41.1 6.8 -27.8 41.9 141 143 A L H >< S+ 0 0 50 -4,-2.0 3,-0.6 1,-0.2 4,-0.2 0.918 110.6 47.5 -63.3 -38.7 10.6 -27.4 41.8 142 144 A S H >< S+ 0 0 1 -4,-2.2 3,-2.0 1,-0.2 -31,-0.2 0.920 107.7 55.8 -61.7 -45.0 10.3 -24.7 44.5 143 145 A L H 3< S+ 0 0 58 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.571 84.8 80.0 -77.2 -7.1 8.0 -26.8 46.7 144 146 A K T << S+ 0 0 160 -4,-0.9 2,-0.3 -3,-0.6 -1,-0.3 0.711 96.4 57.2 -58.8 -22.9 10.6 -29.6 46.8 145 147 A H S < S- 0 0 63 -3,-2.0 -34,-0.2 -4,-0.2 3,-0.1 -0.820 97.5-107.3-106.7 151.8 12.1 -27.4 49.5 146 148 A G - 0 0 61 -2,-0.3 -35,-0.1 1,-0.1 -1,-0.1 -0.270 46.9 -90.4 -64.0 155.5 10.5 -26.1 52.7 147 149 A V - 0 0 68 1,-0.1 -37,-0.2 -37,-0.1 -1,-0.1 -0.368 31.7-134.0 -60.9 158.9 9.6 -22.5 52.8 148 150 A T S S+ 0 0 76 -39,-2.3 2,-0.3 1,-0.2 -1,-0.1 0.525 77.6 0.9 -96.5 -10.3 12.5 -20.4 54.2 149 151 A N S S- 0 0 28 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.963 89.4 -73.0-166.1 167.1 10.4 -18.3 56.7 150 152 A A S > S- 0 0 53 -2,-0.3 3,-2.4 1,-0.2 4,-0.4 -0.328 70.8 -75.0 -66.7 151.9 6.8 -17.8 57.9 151 153 A P T 3 S- 0 0 17 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.237 117.0 -3.5 -52.8 123.4 4.3 -16.1 55.6 152 154 A G T 3 S+ 0 0 17 -45,-2.4 -44,-0.2 2,-0.2 -2,-0.1 0.363 105.5 110.6 82.7 -6.3 5.1 -12.4 55.5 153 155 A A S < S+ 0 0 69 -3,-2.4 2,-0.3 -46,-0.4 -45,-0.1 0.696 74.0 17.5 -84.0 -21.4 7.8 -12.6 58.0 154 156 A A S S- 0 0 40 -4,-0.4 2,-0.5 -47,-0.4 -45,-0.3 -0.995 71.0-114.0-150.0 144.2 11.1 -12.0 56.2 155 157 A Y + 0 0 56 -2,-0.3 2,-0.3 116,-0.2 -48,-0.2 -0.763 43.9 157.2 -80.5 127.0 12.3 -10.4 53.0 156 158 A S - 0 0 48 -50,-2.9 -47,-0.2 -2,-0.5 -48,-0.2 -0.848 39.3-129.0-151.6 103.8 13.9 -13.1 50.8 157 159 A Y + 0 0 51 -2,-0.3 2,-0.4 -50,-0.1 -45,-0.2 -0.298 35.4 171.8 -59.6 135.7 14.1 -12.5 47.1 158 160 A S >> - 0 0 1 -55,-0.2 3,-1.4 1,-0.1 4,-0.6 -0.930 37.9-150.3-150.1 124.9 12.7 -15.4 45.1 159 161 A N H >> S+ 0 0 15 -2,-0.4 4,-1.4 1,-0.3 3,-1.2 0.836 96.1 74.2 -56.6 -32.2 11.9 -15.8 41.4 160 162 A T H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 3,-0.4 0.858 86.9 63.1 -52.4 -35.9 9.2 -18.3 42.5 161 163 A N H <> S+ 0 0 1 -3,-1.4 4,-1.6 1,-0.2 -1,-0.3 0.870 105.4 42.6 -58.2 -38.8 7.1 -15.3 43.6 162 164 A F H - 0 0 51 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.402 34.0-116.3 -71.6 157.4 -1.3 -15.2 28.2 177 179 A V H > S+ 0 0 2 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.882 117.0 60.1 -60.6 -35.3 1.1 -12.9 30.1 178 180 A A H > S+ 0 0 33 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.928 106.2 46.2 -58.0 -45.1 2.4 -11.8 26.6 179 181 A T H > S+ 0 0 56 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.923 113.4 48.5 -61.7 -44.4 -1.1 -10.5 25.7 180 182 A E H X S+ 0 0 6 -4,-2.0 4,-2.3 2,-0.2 5,-0.3 0.928 112.4 48.0 -67.0 -41.3 -1.6 -8.7 29.1 181 183 A Y H X>S+ 0 0 0 -4,-3.0 5,-2.6 1,-0.2 4,-1.8 0.935 114.6 47.7 -60.7 -43.2 1.9 -7.0 28.9 182 184 A Q H <>S+ 0 0 80 -4,-2.4 5,-2.8 -5,-0.3 -2,-0.2 0.960 117.6 38.8 -65.5 -48.9 1.1 -5.9 25.3 183 185 A N H <5S+ 0 0 97 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.841 124.6 35.8 -73.7 -33.9 -2.4 -4.6 25.9 184 186 A R H <5S+ 0 0 38 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.673 137.1 2.5 -94.5 -20.1 -1.8 -2.9 29.4 185 187 A I T X5S+ 0 0 0 -4,-1.8 4,-2.0 -5,-0.3 6,-0.2 0.652 121.0 51.3-134.3 -61.9 1.8 -1.6 29.0 186 188 A F T 4XS+ 0 0 3 -5,-2.6 5,-2.6 1,-0.2 4,-0.4 0.926 117.0 37.2 -62.1 -48.3 3.6 -2.1 25.7 187 189 A T T >4 < + 0 0 6 -5,-2.6 3,-1.9 -6,-0.2 -1,-0.2 -0.592 2.7 174.2 -84.2 80.9 7.3 0.6 23.7 192 194 A T T 3 S+ 0 0 85 -2,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.589 74.8 48.5 -71.8 -12.7 8.4 -0.4 20.2 193 195 A D T 3 S+ 0 0 25 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.261 92.5 97.4-105.6 11.1 11.6 -2.2 21.4 194 196 A T < + 0 0 4 -3,-1.9 2,-0.3 46,-0.1 46,-0.2 -0.880 46.2 161.9-115.3 132.5 9.9 -4.2 24.1 195 197 A F B -K 239 0D 53 44,-2.2 44,-2.8 -2,-0.4 2,-0.4 -0.958 34.2-157.8-143.2 157.5 8.8 -7.8 23.7 196 198 A Y + 0 0 25 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.900 29.5 156.6-135.0 103.3 7.8 -11.0 25.5 197 199 A V > - 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