==== 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 08-JAN-01 1HVB . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR M.A.MCDONOUGH,W.LEE,N.R.SILVAGGI,S.MOBASHERY,J.A.KELLY . 346 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12867.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 67.6 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 . 56 16.2 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 . 3 0.9 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 . 18 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 26.6 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 1 1 1 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 2 A D 0 0 157 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 22.1 15.8 21.2 41.7 2 3 A L - 0 0 57 1,-0.1 341,-0.1 290,-0.0 340,-0.0 -0.654 360.0-105.1 -83.2 149.2 18.0 18.3 40.8 3 4 A P - 0 0 53 0, 0.0 341,-0.2 0, 0.0 -1,-0.1 -0.201 48.6 -91.2 -53.5 154.0 21.8 18.7 40.2 4 5 A A - 0 0 75 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.511 48.9-102.4 -63.7 139.1 22.8 18.7 36.6 5 6 A P - 0 0 11 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.336 32.4-128.0 -57.5 149.0 23.7 15.1 35.4 6 7 A D > - 0 0 12 334,-2.5 4,-2.5 1,-0.2 5,-0.1 -0.823 26.8-180.0-106.6 96.7 27.5 14.6 35.3 7 8 A D H > S+ 0 0 60 -2,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.828 82.7 55.3 -67.9 -34.0 28.4 13.3 31.8 8 9 A T H > S+ 0 0 99 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.920 110.5 46.6 -62.8 -42.0 32.2 13.1 32.6 9 10 A G H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.925 111.6 51.1 -65.5 -43.0 31.3 11.0 35.7 10 11 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.923 108.7 52.1 -57.0 -44.1 29.0 8.8 33.5 11 12 A Q H X S+ 0 0 122 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.914 109.0 50.1 -59.1 -44.3 31.8 8.4 31.0 12 13 A A H X S+ 0 0 45 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.882 107.6 53.8 -64.3 -37.8 34.2 7.3 33.8 13 14 A V H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.939 110.8 45.3 -60.8 -47.5 31.7 4.7 35.1 14 15 A L H X S+ 0 0 3 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.921 112.6 51.2 -62.9 -42.3 31.3 3.1 31.7 15 16 A H H X S+ 0 0 112 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.917 110.3 49.3 -63.9 -39.8 35.1 3.1 31.2 16 17 A T H X S+ 0 0 43 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.918 107.8 54.1 -63.5 -43.4 35.6 1.5 34.5 17 18 A A H ><>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 3,-0.5 0.919 108.5 49.5 -59.5 -42.7 33.0 -1.2 33.8 18 19 A L H ><5S+ 0 0 40 -4,-2.3 3,-1.6 1,-0.2 -1,-0.2 0.934 107.5 54.4 -59.3 -42.3 34.9 -2.1 30.5 19 20 A S H 3<5S+ 0 0 93 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.735 107.9 51.9 -65.6 -19.6 38.1 -2.3 32.5 20 21 A Q T <<5S- 0 0 60 -4,-1.3 -1,-0.3 -3,-0.5 310,-0.3 0.430 134.0 -79.7 -98.7 -3.0 36.4 -4.8 34.8 21 22 A G T < 5S+ 0 0 33 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.414 82.1 134.3 125.2 -1.1 35.1 -7.1 32.1 22 23 A A < - 0 0 4 -5,-2.4 -1,-0.3 1,-0.2 302,-0.1 -0.695 43.7-152.1 -73.1 126.4 32.0 -5.6 30.5 23 24 A P S S+ 0 0 17 0, 0.0 19,-2.2 0, 0.0 2,-0.3 0.906 80.9 2.1 -60.6 -38.8 32.3 -5.9 26.7 24 25 A G E -A 41 0A 0 17,-0.3 299,-1.7 19,-0.1 2,-0.3 -0.978 64.5-174.9-146.0 154.5 30.0 -2.8 26.4 25 26 A A E +AB 40 322A 0 15,-2.4 15,-2.6 -2,-0.3 2,-0.3 -0.985 10.7 168.8-151.2 145.1 28.3 -0.4 28.8 26 27 A M E -AB 39 321A 0 295,-2.6 295,-2.5 -2,-0.3 2,-0.3 -0.968 12.8-164.0-155.8 165.2 25.8 2.4 28.2 27 28 A V E -AB 38 320A 1 11,-2.6 11,-2.5 -2,-0.3 2,-0.4 -0.982 4.0-162.6-157.2 140.7 23.5 4.8 29.8 28 29 A R E -AB 37 319A 22 291,-2.4 291,-2.3 -2,-0.3 2,-0.4 -0.996 6.8-166.8-125.8 132.7 20.6 7.2 28.9 29 30 A V E -AB 36 318A 0 7,-2.7 7,-2.7 -2,-0.4 2,-0.8 -0.987 9.0-160.9-115.8 127.4 19.3 10.0 31.0 30 31 A D E -AB 35 317A 28 287,-2.7 287,-2.0 -2,-0.4 2,-1.0 -0.932 15.1-172.5-103.6 103.9 16.0 11.7 30.2 31 32 A D E > -AB 34 316A 34 3,-3.0 3,-1.6 -2,-0.8 285,-0.2 -0.744 66.0 -57.9-101.5 83.3 16.4 15.0 32.2 32 33 A N T 3 S- 0 0 110 283,-2.5 -1,-0.1 -2,-1.0 284,-0.1 0.854 119.7 -31.9 48.9 43.2 13.1 16.7 32.0 33 34 A G T 3 S+ 0 0 72 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.342 119.2 102.8 98.0 -6.0 13.2 16.7 28.2 34 35 A T E < -A 31 0A 86 -3,-1.6 -3,-3.0 2,-0.0 2,-0.3 -0.958 63.6-143.0-107.3 126.3 17.0 17.0 27.7 35 36 A I E -A 30 0A 64 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.663 15.4-170.2 -96.4 140.2 18.7 13.7 26.8 36 37 A H E +A 29 0A 29 -7,-2.7 -7,-2.7 -2,-0.3 2,-0.4 -0.989 14.2 174.1-116.2 135.5 22.1 12.4 27.9 37 38 A Q E +A 28 0A 112 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.964 5.2 164.2-148.9 127.4 23.4 9.4 26.2 38 39 A L E +A 27 0A 31 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.3 -0.991 3.4 171.5-140.5 148.4 26.8 7.6 26.5 39 40 A S E -A 26 0A 56 -2,-0.3 2,-0.3 -13,-0.3 -13,-0.2 -0.989 6.7-172.7-151.5 150.0 28.1 4.2 25.5 40 41 A E E +A 25 0A 63 -15,-2.6 -15,-2.4 -2,-0.3 2,-0.2 -0.998 48.9 6.7-144.0 145.0 31.5 2.5 25.3 41 42 A G E S-A 24 0A 27 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.510 87.7 -30.9 90.3-159.3 32.6 -0.8 24.0 42 43 A V B -H 50 0B 37 -19,-2.2 8,-0.3 8,-0.3 3,-0.2 -0.824 16.3-162.9-119.3 138.6 30.9 -3.5 21.9 43 44 A A S S+ 0 0 0 6,-2.6 167,-2.3 -2,-0.4 2,-0.4 0.775 101.4 27.9 -76.1 -34.6 27.5 -5.0 21.5 44 45 A D > - 0 0 25 5,-1.5 4,-1.8 165,-0.1 5,-0.4 -0.973 69.7-166.5-133.1 112.2 29.1 -8.1 19.8 45 46 A R T 4 S+ 0 0 134 -2,-0.4 -1,-0.1 -3,-0.2 -2,-0.0 0.692 87.4 52.2 -76.0 -17.7 32.6 -8.8 21.0 46 47 A A T 4 S+ 0 0 92 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.854 120.3 30.9 -85.8 -38.3 33.3 -11.3 18.2 47 48 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.673 101.7-129.1 -88.4 -20.1 32.3 -9.0 15.3 48 49 A G < + 0 0 44 -4,-1.8 -3,-0.2 1,-0.3 2,-0.1 0.494 45.7 163.2 85.2 0.5 33.4 -5.8 17.1 49 50 A R - 0 0 86 -5,-0.4 -6,-2.6 -7,-0.1 -5,-1.5 -0.353 41.3-115.4 -59.3 129.1 30.0 -4.0 16.5 50 51 A A B -H 42 0B 61 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.328 22.3-120.1 -64.9 144.1 29.9 -1.0 18.8 51 52 A I - 0 0 3 -10,-2.3 2,-0.3 -28,-0.1 -1,-0.1 -0.534 34.1-176.0 -79.0 150.9 27.2 -0.9 21.6 52 53 A T > - 0 0 50 -2,-0.2 3,-2.2 -26,-0.1 -26,-0.1 -0.979 39.8-108.7-146.8 156.8 24.8 2.0 21.4 53 54 A T T 3 S+ 0 0 10 -2,-0.3 190,-0.7 1,-0.3 191,-0.4 0.578 115.3 60.1 -68.2 -7.3 22.0 3.3 23.6 54 55 A T T 3 S+ 0 0 91 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.501 77.8 115.0 -91.7 -3.5 19.3 2.3 21.0 55 56 A D < - 0 0 4 -3,-2.2 188,-0.3 153,-0.1 153,-0.3 -0.461 67.1-127.7 -67.1 131.5 20.4 -1.4 21.2 56 57 A R B +i 208 0C 45 151,-2.5 153,-2.6 -2,-0.2 2,-0.3 -0.377 35.7 172.7 -73.1 159.1 17.6 -3.6 22.6 57 58 A F E -J 241 0D 0 184,-2.3 184,-2.5 151,-0.2 2,-0.6 -0.965 39.8 -86.9-158.8 167.0 18.5 -5.9 25.5 58 59 A R E -J 240 0D 6 -2,-0.3 182,-0.2 182,-0.2 243,-0.2 -0.784 30.5-162.6 -83.6 120.3 17.1 -8.3 28.1 59 60 A V > - 0 0 0 180,-2.1 3,-1.8 -2,-0.6 247,-0.2 0.480 18.8-169.4 -85.6 -6.2 15.9 -6.3 31.2 60 61 A G G > + 0 0 2 179,-0.5 3,-2.6 177,-0.4 179,-0.4 -0.192 68.4 7.6 56.2-135.5 15.8 -9.3 33.5 61 62 A S G > S+ 0 0 15 1,-0.3 3,-2.2 2,-0.2 4,-0.4 0.597 108.8 85.3 -65.0 -7.8 14.2 -8.6 36.9 62 63 A V G X> S+ 0 0 0 -3,-1.8 3,-1.6 1,-0.3 4,-0.9 0.816 76.3 77.0 -55.5 -27.1 13.0 -5.1 35.7 63 64 A T H <> S+ 0 0 0 -3,-2.6 4,-2.5 1,-0.3 3,-0.3 0.815 77.6 70.6 -49.5 -34.0 10.2 -7.3 34.4 64 65 A K H <> S+ 0 0 0 -3,-2.2 4,-2.6 172,-0.4 -1,-0.3 0.856 93.1 55.2 -60.8 -31.4 8.8 -7.5 37.9 65 66 A S H <> S+ 0 0 0 -3,-1.6 4,-2.2 -4,-0.4 -1,-0.2 0.878 107.5 49.1 -68.7 -35.0 7.8 -3.8 37.8 66 67 A F H X S+ 0 0 0 -4,-0.9 4,-2.1 -3,-0.3 -2,-0.2 0.940 112.5 48.0 -63.2 -45.5 5.8 -4.5 34.6 67 68 A S H X S+ 0 0 0 -4,-2.5 4,-2.3 168,-0.3 -2,-0.2 0.916 111.5 51.1 -60.0 -42.7 4.1 -7.5 36.3 68 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.899 106.6 53.3 -63.7 -39.9 3.4 -5.3 39.4 69 70 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.935 109.5 49.1 -62.0 -43.9 1.8 -2.6 37.3 70 71 A V H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.962 112.8 47.4 -58.4 -50.0 -0.5 -5.2 35.7 71 72 A L H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.904 110.8 51.1 -58.8 -41.5 -1.5 -6.6 39.1 72 73 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.869 107.1 53.1 -70.6 -30.4 -2.1 -3.1 40.6 73 74 A Q H X S+ 0 0 27 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.889 106.3 54.3 -66.7 -34.2 -4.4 -2.2 37.7 74 75 A L H <>S+ 0 0 0 -4,-2.0 5,-2.6 2,-0.2 6,-0.9 0.873 106.9 51.0 -64.4 -36.4 -6.3 -5.4 38.5 75 76 A V H ><5S+ 0 0 25 -4,-1.7 3,-1.6 4,-0.2 -2,-0.2 0.946 108.2 51.8 -62.4 -45.0 -6.6 -4.0 42.1 76 77 A D H 3<5S+ 0 0 65 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.884 109.4 51.1 -56.7 -36.7 -7.9 -0.7 40.6 77 78 A E T 3<5S- 0 0 91 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.497 116.7-113.6 -81.2 -4.9 -10.5 -2.8 38.6 78 79 A G T < 5S+ 0 0 66 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.631 88.5 111.1 86.2 9.1 -11.7 -4.7 41.7 79 80 A K S - 0 0 89 -2,-0.3 3,-1.6 1,-0.1 20,-0.3 -0.981 15.8-147.6-113.7 120.6 -7.3 -7.7 46.7 82 83 A L T 3 S+ 0 0 5 -2,-0.5 20,-2.9 1,-0.3 21,-0.3 0.757 97.0 51.2 -63.6 -22.4 -3.6 -7.4 47.8 83 84 A D T 3 S+ 0 0 90 18,-0.2 -1,-0.3 17,-0.1 2,-0.1 0.462 87.2 103.7 -98.6 6.1 -4.4 -8.9 51.3 84 85 A A S < S- 0 0 21 -3,-1.6 17,-2.1 1,-0.1 18,-0.2 -0.453 83.4 -95.6 -77.4 153.1 -6.2 -11.9 50.0 85 86 A S B >> -L 100 0E 29 15,-0.2 3,-1.5 1,-0.1 4,-0.8 -0.448 21.1-130.3 -60.8 138.5 -4.5 -15.3 50.1 86 87 A V H >> S+ 0 0 0 13,-2.7 4,-2.1 1,-0.3 3,-1.1 0.926 110.1 59.5 -50.6 -45.4 -2.7 -16.4 46.9 87 88 A N H 34 S+ 0 0 12 12,-0.5 -1,-0.3 1,-0.3 5,-0.2 0.670 90.9 67.4 -66.0 -13.0 -4.6 -19.7 47.4 88 89 A T H <4 S+ 0 0 95 -3,-1.5 -1,-0.3 9,-0.2 -2,-0.2 0.880 113.8 30.9 -69.4 -36.7 -8.0 -18.0 47.2 89 90 A Y H << S+ 0 0 45 -3,-1.1 -2,-0.2 -4,-0.8 -1,-0.2 0.769 134.5 31.0 -89.2 -27.2 -7.3 -17.2 43.5 90 91 A L S >< S- 0 0 23 -4,-2.1 3,-2.2 -5,-0.2 4,-0.3 -0.759 90.7-148.5-130.6 73.8 -5.1 -20.3 42.8 91 92 A P T 3 S+ 0 0 109 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.190 77.1 8.0 -56.6 138.6 -6.5 -23.0 45.1 92 93 A G T 3 S+ 0 0 72 -5,-0.2 -5,-0.1 2,-0.1 -4,-0.1 0.461 93.7 118.6 77.2 2.9 -4.0 -25.5 46.3 93 94 A L S < S+ 0 0 11 -3,-2.2 -1,-0.1 -6,-0.1 -6,-0.0 0.955 70.9 34.2 -65.2 -52.6 -1.0 -23.6 44.8 94 95 A L S S- 0 0 9 -4,-0.3 -2,-0.1 5,-0.1 3,-0.0 -0.712 76.3-125.0-110.8 155.0 1.0 -22.9 48.0 95 96 A P S S+ 0 0 96 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.500 97.6 52.9 -76.8 0.3 1.4 -24.9 51.2 96 97 A D > - 0 0 49 1,-0.1 3,-1.6 3,-0.1 -9,-0.2 -0.924 60.9-160.3-140.7 113.6 0.2 -21.9 53.4 97 98 A D T 3 S+ 0 0 104 -2,-0.4 -9,-0.2 1,-0.3 -10,-0.2 0.684 89.6 73.0 -60.3 -20.9 -3.1 -20.1 52.9 98 99 A R T 3 + 0 0 152 -13,-0.1 2,-0.5 -12,-0.1 -1,-0.3 0.681 69.4 101.7 -74.3 -13.2 -1.6 -17.2 54.9 99 100 A I < - 0 0 0 -3,-1.6 -13,-2.7 -14,-0.1 -12,-0.5 -0.577 62.9-161.1 -70.3 119.6 0.7 -16.2 52.1 100 101 A T B > -L 85 0E 19 -2,-0.5 4,-2.2 -15,-0.3 -15,-0.2 -0.537 31.4-110.5-102.5 167.7 -0.9 -13.1 50.5 101 102 A V H > S+ 0 0 1 -17,-2.1 4,-2.5 -20,-0.3 5,-0.2 0.926 118.7 54.1 -60.2 -41.2 -0.6 -11.4 47.2 102 103 A R H > S+ 0 0 34 -20,-2.9 4,-1.0 -18,-0.2 -1,-0.2 0.892 107.2 51.4 -61.4 -40.3 1.0 -8.4 48.9 103 104 A Q H >4>S+ 0 0 23 -21,-0.3 5,-2.9 1,-0.2 3,-0.5 0.906 109.6 48.1 -64.7 -42.8 3.6 -10.6 50.5 104 105 A V H ><5S+ 0 0 1 -4,-2.2 3,-1.3 1,-0.2 -2,-0.2 0.922 110.8 52.1 -61.6 -41.7 4.6 -12.2 47.2 105 106 A M H 3<5S+ 0 0 1 -4,-2.5 177,-2.2 1,-0.3 -1,-0.2 0.692 115.2 41.5 -70.7 -17.4 4.9 -8.8 45.5 106 107 A S T <<5S- 0 0 2 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.215 113.7-111.3-112.4 12.1 7.2 -7.5 48.2 107 108 A H T < 5S+ 0 0 0 -3,-1.3 50,-2.8 -4,-0.3 -3,-0.2 0.867 85.9 117.5 59.1 41.1 9.4 -10.7 48.6 108 109 A R < + 0 0 49 -5,-2.9 45,-2.9 48,-0.2 47,-0.2 0.069 40.5 96.6-119.6 22.1 8.0 -11.4 52.1 109 110 A S S S- 0 0 1 -6,-0.5 -5,-0.1 48,-0.2 3,-0.1 0.688 82.3-130.0 -86.8 -19.3 6.3 -14.8 51.3 110 111 A G + 0 0 3 1,-0.3 39,-2.3 45,-0.3 40,-0.2 0.390 53.1 152.2 82.1 -3.1 9.1 -17.1 52.5 111 112 A L - 0 0 4 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.405 50.1-114.5 -68.8 133.2 8.9 -19.1 49.2 112 113 A Y - 0 0 40 34,-0.3 2,-0.9 31,-0.2 -1,-0.1 -0.342 24.0-122.3 -66.4 141.5 12.2 -20.7 48.3 113 114 A D > - 0 0 15 1,-0.2 3,-1.4 45,-0.2 4,-0.4 -0.756 19.5-165.5 -90.6 106.8 14.0 -19.3 45.2 114 115 A Y T >> S+ 0 0 4 -2,-0.9 4,-2.2 1,-0.3 3,-0.8 0.695 79.1 78.0 -60.4 -21.9 14.5 -22.2 42.8 115 116 A T H 3> S+ 0 0 15 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.832 82.2 65.1 -71.4 -22.3 17.0 -20.2 40.8 116 117 A N H <4 S+ 0 0 88 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.907 107.4 41.7 -61.5 -38.6 19.7 -20.8 43.4 117 118 A D H X4 S+ 0 0 90 -3,-0.8 3,-1.0 -4,-0.4 4,-0.3 0.913 115.3 50.6 -69.4 -45.0 19.6 -24.5 42.5 118 119 A M H 3< S+ 0 0 30 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.875 122.0 30.1 -60.5 -40.1 19.3 -23.8 38.8 119 120 A F T 3< S+ 0 0 37 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.003 75.8 119.7-114.5 25.9 22.3 -21.4 38.6 120 121 A A S < S+ 0 0 73 -3,-1.0 2,-0.6 1,-0.2 -1,-0.2 0.908 88.5 39.1 -53.2 -44.3 24.5 -22.7 41.4 121 122 A Q S > S- 0 0 130 -4,-0.3 4,-2.4 -3,-0.2 5,-0.3 -0.976 93.0-147.7-104.1 118.9 27.1 -23.2 38.7 122 123 A T H > S+ 0 0 20 -2,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.920 86.7 29.9 -59.6 -58.7 26.7 -20.1 36.4 123 124 A V H > S+ 0 0 30 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.948 121.7 48.8 -76.0 -45.0 27.5 -21.4 33.0 124 125 A P H > S+ 0 0 67 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.922 112.9 50.6 -57.3 -38.8 26.4 -25.1 33.5 125 126 A G H X S+ 0 0 6 -4,-2.4 4,-1.8 2,-0.2 5,-0.2 0.926 110.1 49.3 -64.5 -43.7 23.1 -23.8 34.9 126 127 A F H X S+ 0 0 2 -4,-2.0 4,-2.5 -5,-0.3 3,-0.2 0.943 111.0 49.4 -57.7 -47.4 22.6 -21.5 31.9 127 128 A E H < S+ 0 0 138 -4,-2.8 4,-0.4 1,-0.2 -1,-0.2 0.846 108.9 55.7 -63.6 -30.3 23.3 -24.3 29.5 128 129 A S H < S+ 0 0 60 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.887 122.4 21.1 -71.1 -36.7 20.8 -26.4 31.4 129 130 A V H >< S+ 0 0 3 -4,-1.8 3,-2.1 -3,-0.2 102,-0.3 0.600 93.5 94.8-110.1 -9.2 17.8 -24.1 31.2 130 131 A R T 3< S+ 0 0 77 -4,-2.5 99,-2.6 1,-0.3 100,-0.3 0.785 99.2 31.6 -58.2 -30.5 18.5 -21.8 28.2 131 132 A N T 3 S+ 0 0 120 -4,-0.4 2,-0.3 97,-0.2 -1,-0.3 0.098 99.2 107.9-112.6 18.2 16.6 -23.9 25.7 132 133 A K < - 0 0 96 -3,-2.1 2,-0.5 2,-0.0 99,-0.5 -0.753 54.8-149.5 -98.1 147.6 13.9 -25.3 28.2 133 134 A V - 0 0 96 -2,-0.3 2,-0.3 98,-0.1 -2,-0.0 -0.970 19.3-174.3-114.5 124.1 10.3 -24.3 28.3 134 135 A F - 0 0 28 -2,-0.5 2,-0.2 4,-0.0 3,-0.0 -0.876 20.7-131.0-111.9 149.5 8.6 -24.4 31.7 135 136 A S > - 0 0 52 -2,-0.3 4,-1.5 1,-0.1 5,-0.2 -0.558 32.7-110.7 -82.2 164.4 5.1 -23.9 32.8 136 137 A Y H > S+ 0 0 19 1,-0.2 4,-2.3 2,-0.2 3,-0.3 0.932 121.6 53.7 -57.5 -44.1 4.4 -21.6 35.7 137 138 A Q H > S+ 0 0 84 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.887 101.1 59.3 -61.9 -37.7 3.4 -24.6 37.7 138 139 A D H > S+ 0 0 79 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.912 108.4 45.1 -54.4 -44.1 6.7 -26.4 36.9 139 140 A L H X S+ 0 0 0 -4,-1.5 4,-2.1 -3,-0.3 -1,-0.2 0.892 112.0 50.3 -70.9 -42.2 8.6 -23.5 38.5 140 141 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.950 108.8 52.8 -60.2 -42.3 6.3 -23.4 41.6 141 142 A T H X S+ 0 0 62 -4,-3.1 4,-0.8 1,-0.2 -2,-0.2 0.915 106.5 53.9 -60.5 -39.0 6.7 -27.1 42.1 142 143 A L H >< S+ 0 0 70 -4,-2.0 3,-0.8 -5,-0.2 -1,-0.2 0.935 110.7 46.5 -60.2 -43.3 10.6 -26.7 42.0 143 144 A S H >< S+ 0 0 1 -4,-2.1 3,-1.9 1,-0.2 -31,-0.2 0.918 108.0 56.2 -58.2 -46.9 10.3 -24.1 44.7 144 145 A L H 3< S+ 0 0 56 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.543 83.8 79.9 -74.6 -4.1 8.0 -26.2 46.8 145 146 A K T << S+ 0 0 164 -4,-0.8 2,-0.3 -3,-0.8 -1,-0.3 0.669 98.1 56.2 -62.8 -20.6 10.5 -29.1 46.9 146 147 A H S < S- 0 0 70 -3,-1.9 -34,-0.3 -4,-0.2 3,-0.1 -0.872 96.2-108.9-109.7 151.9 12.0 -26.9 49.6 147 148 A G - 0 0 60 -2,-0.3 -35,-0.1 1,-0.1 -2,-0.1 -0.285 44.3 -90.6 -70.1 159.1 10.4 -25.6 52.8 148 149 A V - 0 0 65 -37,-0.1 -37,-0.2 1,-0.1 -1,-0.1 -0.336 31.1-141.2 -60.2 159.4 9.6 -22.0 53.1 149 150 A T S S+ 0 0 81 -39,-2.3 2,-0.3 1,-0.2 -1,-0.1 0.617 76.3 12.2-105.8 -14.5 12.4 -20.1 54.6 150 151 A N S S- 0 0 29 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.969 87.6 -86.9-153.5 162.7 10.4 -17.7 56.8 151 152 A A > - 0 0 57 -2,-0.3 3,-2.4 1,-0.2 4,-0.4 -0.338 67.6 -73.1 -67.1 154.5 6.8 -17.3 58.1 152 153 A P T 3 S- 0 0 16 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.190 117.3 -1.3 -52.6 126.7 4.4 -15.3 55.8 153 154 A G T 3 S+ 0 0 20 -45,-2.9 -44,-0.1 2,-0.2 -2,-0.1 0.326 101.2 115.8 82.6 -7.2 5.2 -11.6 55.9 154 155 A A S < S+ 0 0 71 -3,-2.4 2,-0.3 -46,-0.2 -45,-0.1 0.677 75.5 0.4 -79.3 -27.7 8.1 -12.1 58.4 155 156 A A S S- 0 0 45 -4,-0.4 2,-0.5 -47,-0.2 -45,-0.3 -0.987 70.0-101.6-156.0 154.9 11.2 -11.0 56.4 156 157 A Y + 0 0 60 -2,-0.3 2,-0.3 116,-0.2 -48,-0.2 -0.734 45.2 158.3 -76.7 126.9 12.5 -9.7 53.1 157 158 A S - 0 0 52 -50,-2.8 -48,-0.2 -2,-0.5 -47,-0.2 -0.859 38.1-129.6-149.9 104.6 14.0 -12.6 51.0 158 159 A Y + 0 0 52 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.396 34.8 170.6 -60.0 137.0 14.2 -12.0 47.3 159 160 A S >> - 0 0 1 -55,-0.2 3,-1.3 1,-0.1 4,-0.6 -0.947 37.9-151.1-150.2 126.8 12.7 -14.8 45.3 160 161 A N H >> S+ 0 0 16 -2,-0.3 4,-1.5 1,-0.3 3,-1.0 0.823 96.7 74.0 -58.8 -29.3 12.0 -15.2 41.6 161 162 A T H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 3,-0.3 0.878 86.5 62.9 -53.6 -36.4 9.2 -17.6 42.7 162 163 A N H <> S+ 0 0 0 -3,-1.3 4,-1.7 1,-0.2 -1,-0.3 0.881 105.9 42.4 -57.1 -42.8 7.2 -14.7 43.9 163 164 A F H - 0 0 49 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.416 33.9-115.5 -72.6 157.6 -1.4 -14.4 28.5 178 179 A V H > S+ 0 0 3 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.888 117.2 60.7 -62.5 -34.3 1.0 -12.1 30.3 179 180 A A H > S+ 0 0 32 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.926 105.9 45.8 -54.6 -48.1 2.2 -11.0 26.9 180 181 A T H > S+ 0 0 56 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.919 113.7 48.7 -60.5 -44.5 -1.2 -9.7 26.0 181 182 A E H X S+ 0 0 7 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.918 111.9 48.2 -66.4 -44.0 -1.7 -7.9 29.3 182 183 A Y H X>S+ 0 0 0 -4,-3.1 5,-2.7 -5,-0.2 4,-1.9 0.939 114.9 47.1 -58.9 -45.4 1.7 -6.2 29.1 183 184 A Q H <>S+ 0 0 79 -4,-2.4 5,-2.9 -5,-0.3 -2,-0.2 0.950 118.4 38.4 -61.7 -48.9 1.0 -5.2 25.5 184 185 A N H <5S+ 0 0 98 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.858 125.2 35.9 -76.8 -31.2 -2.5 -3.8 26.2 185 186 A R H <5S+ 0 0 38 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.662 136.7 2.0 -95.6 -19.4 -1.9 -2.2 29.6 186 187 A I T X5S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 6,-0.2 0.604 121.3 50.0-133.7 -61.9 1.7 -0.9 29.2 187 188 A F T 4XS+ 0 0 3 -5,-2.7 5,-2.6 1,-0.2 4,-0.4 0.938 116.2 39.4 -65.9 -46.0 3.5 -1.3 25.9 188 189 A T T >4 < + 0 0 6 -5,-2.6 3,-2.0 -6,-0.2 -1,-0.2 -0.555 3.7 173.3 -87.0 79.1 7.1 1.4 23.9 193 194 A T T 3 S+ 0 0 85 -2,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.591 75.0 48.1 -69.1 -14.3 8.2 0.4 20.4 194 195 A D T 3 S+ 0 0 23 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.301 93.1 98.1-104.4 9.0 11.4 -1.3 21.6 195 196 A T < + 0 0 4 -3,-2.0 2,-0.3 46,-0.1 46,-0.2 -0.858 46.2 161.4-112.2 134.3 9.7 -3.4 24.3 196 197 A F B -K 240 0D 55 44,-2.3 44,-2.8 -2,-0.4 2,-0.4 -0.964 34.2-158.8-145.4 156.9 8.6 -7.0 23.9 197 198 A Y + 0 0 23 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.900 28.8 157.0-136.9 104.1 7.7 -10.2 25.7 198 199 A V > - 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