==== 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 03-MAY-01 1IKI . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR M.A.MCDONOUGH,J.W.ANDERSON,N.R.SILVAGGI,R.F.PRATT,J.R.KNOX,J . 346 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12635.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 67.3 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 . 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 26.6 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 3 A L 0 0 113 0, 0.0 341,-0.1 0, 0.0 340,-0.0 0.000 360.0 360.0 360.0 149.1 18.0 17.3 40.6 2 4 A P - 0 0 52 0, 0.0 341,-0.2 0, 0.0 3,-0.1 -0.222 360.0 -88.8 -55.2 157.2 21.8 17.8 40.0 3 5 A A - 0 0 77 339,-0.2 341,-0.4 1,-0.1 338,-0.0 -0.508 48.7-104.2 -65.6 137.9 22.9 17.7 36.4 4 6 A P - 0 0 12 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.329 32.1-129.5 -56.5 146.6 23.7 14.2 35.1 5 7 A D > + 0 0 12 334,-2.3 4,-2.4 1,-0.2 5,-0.1 -0.835 26.8 179.8-106.5 99.9 27.5 13.8 35.0 6 8 A D H > S+ 0 0 60 -2,-0.8 4,-2.8 2,-0.2 5,-0.2 0.844 82.3 55.8 -72.5 -31.2 28.5 12.4 31.6 7 9 A T H > S+ 0 0 100 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.936 110.3 47.7 -63.5 -41.3 32.2 12.3 32.3 8 10 A G H > S+ 0 0 13 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.932 111.4 50.0 -63.1 -44.1 31.4 10.1 35.3 9 11 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.919 108.7 52.5 -59.3 -44.3 29.1 7.9 33.2 10 12 A Q H X S+ 0 0 121 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.926 110.1 48.9 -56.5 -43.7 31.9 7.5 30.6 11 13 A A H X S+ 0 0 46 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.895 108.0 54.1 -66.5 -37.6 34.3 6.4 33.4 12 14 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.948 111.1 45.0 -60.9 -48.6 31.8 3.9 34.8 13 15 A L H X S+ 0 0 3 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.922 113.1 50.5 -64.7 -40.3 31.4 2.2 31.3 14 16 A H H X S+ 0 0 109 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.918 110.6 49.6 -65.8 -38.5 35.1 2.2 30.8 15 17 A T H X S+ 0 0 42 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.939 108.1 53.9 -63.3 -44.8 35.7 0.7 34.2 16 18 A A H ><>S+ 0 0 0 -4,-2.6 5,-2.3 1,-0.2 3,-0.8 0.929 107.9 49.8 -56.6 -43.8 33.1 -2.0 33.4 17 19 A L H ><5S+ 0 0 40 -4,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.916 107.5 54.3 -59.0 -41.3 34.9 -2.9 30.2 18 20 A S H 3<5S+ 0 0 92 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.701 107.4 52.7 -66.8 -18.1 38.2 -3.2 32.1 19 21 A Q T <<5S- 0 0 59 -4,-1.1 310,-0.3 -3,-0.8 -1,-0.3 0.373 134.5 -79.2-100.1 0.9 36.5 -5.6 34.5 20 22 A G T < 5S+ 0 0 32 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.404 82.9 134.1 122.6 -1.3 35.2 -8.0 31.7 21 23 A A < - 0 0 4 -5,-2.3 -1,-0.4 1,-0.2 3,-0.1 -0.670 43.0-154.3 -73.3 126.7 32.1 -6.5 30.2 22 24 A P S S+ 0 0 18 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.905 80.8 3.3 -64.1 -37.2 32.4 -6.7 26.4 23 25 A G E -A 40 0A 0 17,-0.3 299,-1.7 19,-0.1 2,-0.3 -0.979 64.6-175.6-146.0 153.8 30.1 -3.7 26.1 24 26 A A E +AB 39 321A 0 15,-2.4 15,-2.7 -2,-0.3 2,-0.3 -0.990 10.1 170.2-152.7 144.8 28.3 -1.3 28.4 25 27 A M E -AB 38 320A 0 295,-2.6 295,-2.5 -2,-0.3 2,-0.3 -0.979 11.8-165.2-155.2 163.3 25.9 1.5 27.8 26 28 A V E -AB 37 319A 1 11,-2.7 11,-2.4 -2,-0.3 2,-0.4 -0.984 3.5-164.8-154.3 143.0 23.5 3.9 29.5 27 29 A R E -AB 36 318A 17 291,-2.6 291,-2.2 -2,-0.3 2,-0.5 -0.998 6.4-167.2-131.2 132.0 20.7 6.2 28.6 28 30 A V E -AB 35 317A 0 7,-2.8 7,-2.7 -2,-0.4 2,-0.7 -0.978 10.3-160.1-115.1 132.3 19.3 9.0 30.7 29 31 A D E -AB 34 316A 30 287,-2.8 287,-1.9 -2,-0.5 2,-1.0 -0.931 15.0-172.7-105.8 102.7 16.0 10.8 30.0 30 32 A D E > -AB 33 315A 35 3,-2.9 3,-1.3 -2,-0.7 285,-0.2 -0.742 67.2 -56.8-100.9 81.5 16.5 14.0 32.0 31 33 A N T 3 S- 0 0 102 283,-2.6 -1,-0.1 -2,-1.0 284,-0.1 0.852 119.5 -32.3 50.2 45.1 13.1 15.7 31.8 32 34 A G T 3 S+ 0 0 74 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.416 119.0 103.1 96.0 -2.1 13.2 15.7 28.0 33 35 A T E < -A 30 0A 86 -3,-1.3 -3,-2.9 2,-0.0 2,-0.3 -0.978 63.8-142.4-110.2 124.5 17.0 16.1 27.5 34 36 A I E -A 29 0A 82 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.684 16.6-170.8 -92.6 139.6 18.7 12.8 26.5 35 37 A H E +A 28 0A 30 -7,-2.7 -7,-2.8 -2,-0.3 2,-0.4 -0.990 14.5 173.7-118.2 134.7 22.1 11.6 27.6 36 38 A Q E +A 27 0A 106 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.971 4.5 163.9-147.2 128.9 23.4 8.4 25.8 37 39 A L E +A 26 0A 30 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.3 -0.988 3.5 171.4-141.1 148.7 26.8 6.7 26.1 38 40 A S E -A 25 0A 56 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.3 -0.985 6.6-173.3-153.5 150.0 28.1 3.3 25.1 39 41 A E E +A 24 0A 61 -15,-2.7 -15,-2.4 -2,-0.3 2,-0.2 -0.994 48.6 7.0-144.2 143.6 31.5 1.7 25.0 40 42 A G E S-A 23 0A 27 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.545 87.8 -29.9 91.6-156.9 32.7 -1.7 23.6 41 43 A V B -H 49 0B 37 -19,-2.3 8,-0.3 8,-0.3 3,-0.2 -0.858 16.8-163.8-119.6 139.7 31.0 -4.5 21.7 42 44 A A S S+ 0 0 0 6,-2.6 167,-2.4 -2,-0.4 2,-0.4 0.783 101.4 28.1 -75.8 -37.5 27.6 -6.0 21.2 43 45 A D > - 0 0 23 5,-1.6 4,-1.8 165,-0.2 5,-0.4 -0.974 69.7-167.0-128.0 112.8 29.1 -9.0 19.6 44 46 A R T 4 S+ 0 0 130 -2,-0.4 -1,-0.1 -3,-0.2 -2,-0.0 0.678 87.4 52.3 -77.5 -17.7 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 0.868 120.2 30.6 -83.4 -40.1 33.3 -12.3 18.0 46 48 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.713 102.3-129.4 -89.9 -17.2 32.3 -10.1 15.1 47 49 A G < + 0 0 44 -4,-1.8 -3,-0.2 1,-0.3 2,-0.1 0.532 45.3 164.1 83.9 5.4 33.4 -6.8 16.8 48 50 A R - 0 0 83 -5,-0.4 -6,-2.6 -7,-0.1 -5,-1.6 -0.392 40.9-114.8 -60.8 127.9 30.0 -5.0 16.2 49 51 A A B -H 41 0B 63 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.304 22.8-120.0 -66.8 143.3 29.9 -2.0 18.5 50 52 A I - 0 0 4 -10,-2.3 2,-0.3 -28,-0.1 -1,-0.1 -0.516 33.5-175.2 -76.5 148.6 27.3 -1.8 21.3 51 53 A T > - 0 0 50 -2,-0.2 3,-1.9 -12,-0.1 -26,-0.1 -0.978 39.9-108.5-139.9 162.9 24.8 1.1 21.1 52 54 A T T 3 S+ 0 0 9 -2,-0.3 190,-0.7 1,-0.3 191,-0.4 0.569 115.6 60.4 -73.2 -5.4 22.0 2.4 23.4 53 55 A T T 3 S+ 0 0 89 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.458 77.2 114.2 -95.2 -1.6 19.4 1.2 20.8 54 56 A D < - 0 0 3 -3,-1.9 188,-0.3 153,-0.1 153,-0.3 -0.493 67.2-126.7 -68.4 132.1 20.4 -2.4 21.1 55 57 A R B +i 207 0C 43 151,-2.5 153,-2.6 -2,-0.2 2,-0.3 -0.355 34.9 173.8 -74.7 160.1 17.8 -4.6 22.5 56 58 A F E -J 240 0D 0 184,-2.3 184,-2.4 151,-0.2 2,-0.6 -0.969 39.5 -88.2-157.2 167.2 18.6 -6.8 25.5 57 59 A R E -J 239 0D 7 -2,-0.3 182,-0.2 182,-0.2 243,-0.2 -0.775 31.5-162.6 -87.0 122.6 17.2 -9.2 28.1 58 60 A V > - 0 0 0 180,-2.2 3,-1.8 -2,-0.6 247,-0.1 0.460 17.0-167.8 -89.6 -1.9 16.1 -7.2 31.1 59 61 A G G > + 0 0 2 179,-0.5 3,-2.8 177,-0.5 179,-0.4 -0.203 69.5 8.8 52.5-133.5 15.9 -10.1 33.5 60 62 A S G > S+ 0 0 8 1,-0.3 3,-2.0 2,-0.2 4,-0.5 0.574 107.1 85.9 -68.4 -3.8 14.2 -9.3 36.8 61 63 A V G X> S+ 0 0 0 -3,-1.8 3,-1.5 1,-0.3 4,-1.0 0.835 78.3 75.0 -55.3 -27.6 13.0 -5.8 35.5 62 64 A T H <> S+ 0 0 0 -3,-2.8 4,-2.7 1,-0.3 3,-0.3 0.819 79.8 69.0 -51.6 -32.5 10.2 -8.2 34.3 63 65 A K H <> S+ 0 0 0 -3,-2.0 4,-2.6 172,-0.5 -1,-0.3 0.854 96.2 52.5 -58.4 -35.1 8.9 -8.3 37.9 64 66 A S H <> S+ 0 0 0 -3,-1.5 4,-2.2 -4,-0.5 -1,-0.2 0.877 108.3 49.8 -69.2 -35.4 7.9 -4.7 37.6 65 67 A F H X S+ 0 0 0 -4,-1.0 4,-2.1 -3,-0.3 -2,-0.2 0.938 112.5 47.7 -65.1 -44.5 5.9 -5.4 34.4 66 68 A S H X S+ 0 0 0 -4,-2.7 4,-2.4 168,-0.3 -2,-0.2 0.925 111.5 51.4 -58.4 -43.7 4.2 -8.3 36.2 67 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.9 -5,-0.2 5,-0.2 0.900 106.5 53.3 -63.6 -41.4 3.5 -6.2 39.2 68 70 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.952 109.4 48.7 -61.0 -42.9 1.9 -3.4 37.1 69 71 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.956 112.8 48.1 -61.2 -47.4 -0.5 -5.9 35.5 70 72 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.906 110.4 51.1 -60.2 -40.2 -1.4 -7.3 38.9 71 73 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.866 107.0 53.0 -70.8 -31.1 -2.0 -3.9 40.4 72 74 A Q H X S+ 0 0 28 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.896 106.9 54.0 -65.1 -35.3 -4.3 -2.9 37.4 73 75 A L H <>S+ 0 0 0 -4,-2.1 5,-2.6 2,-0.2 6,-0.7 0.901 106.9 50.9 -65.5 -34.6 -6.2 -6.1 38.3 74 76 A V H ><5S+ 0 0 23 -4,-2.0 3,-1.7 4,-0.2 -2,-0.2 0.946 108.5 51.4 -63.5 -46.7 -6.5 -4.8 41.8 75 77 A D H 3<5S+ 0 0 63 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.868 108.7 52.4 -54.8 -35.6 -7.8 -1.5 40.4 76 78 A E T 3<5S- 0 0 93 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.464 117.8-112.9 -81.9 -2.8 -10.4 -3.5 38.4 77 79 A G T < 5S+ 0 0 67 -3,-1.7 -3,-0.2 -4,-0.4 -2,-0.1 0.636 88.7 112.1 84.2 13.2 -11.6 -5.4 41.5 78 80 A K S - 0 0 92 -2,-0.3 3,-1.7 1,-0.1 20,-0.3 -0.983 15.2-146.2-114.9 121.8 -7.2 -8.4 46.5 81 83 A L T 3 S+ 0 0 4 -2,-0.5 20,-2.8 1,-0.3 21,-0.3 0.770 98.5 49.5 -60.5 -26.3 -3.6 -8.0 47.7 82 84 A D T 3 S+ 0 0 91 18,-0.2 -1,-0.3 17,-0.1 2,-0.1 0.442 87.7 103.9 -97.0 3.3 -4.3 -9.4 51.1 83 85 A A S < S- 0 0 21 -3,-1.7 17,-2.2 1,-0.1 18,-0.3 -0.483 83.3 -98.3 -73.9 154.1 -6.2 -12.5 49.8 84 86 A S B >> -L 99 0E 26 15,-0.2 3,-1.1 -2,-0.1 4,-0.6 -0.422 21.4-125.6 -67.2 145.2 -4.3 -15.8 50.0 85 87 A V H >> S+ 0 0 0 13,-2.8 4,-2.1 1,-0.2 3,-1.6 0.905 111.6 60.0 -53.2 -43.5 -2.7 -17.0 46.8 86 88 A N H 34 S+ 0 0 26 12,-0.5 -1,-0.2 1,-0.3 5,-0.1 0.725 89.4 71.0 -67.5 -17.0 -4.6 -20.3 47.2 87 89 A T H <4 S+ 0 0 94 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.885 114.8 25.3 -58.1 -39.0 -7.9 -18.4 47.0 88 90 A Y H << S+ 0 0 39 -3,-1.6 -2,-0.2 -4,-0.6 -1,-0.2 0.718 133.7 36.7 -96.7 -26.5 -7.1 -17.8 43.3 89 91 A L S >< S- 0 0 18 -4,-2.1 3,-2.1 -5,-0.1 4,-0.4 -0.804 90.1-149.0-126.1 78.5 -4.9 -20.8 42.6 90 92 A P T 3 S+ 0 0 108 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.181 75.1 5.3 -63.9 142.1 -6.4 -23.5 44.7 91 93 A G T 3 S+ 0 0 70 -5,-0.1 -5,-0.1 2,-0.1 -4,-0.1 0.523 95.0 118.3 75.3 -0.7 -4.0 -26.1 46.1 92 94 A L < + 0 0 12 -3,-2.1 -1,-0.1 -6,-0.1 4,-0.1 0.960 69.1 36.7 -70.4 -51.0 -1.0 -24.3 44.8 93 95 A L S S- 0 0 6 -4,-0.4 -2,-0.1 2,-0.1 -1,-0.0 -0.714 75.0-129.3-104.0 152.0 1.0 -23.5 48.0 94 96 A P S S+ 0 0 100 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.706 98.7 60.2 -72.5 -13.7 1.3 -25.7 51.1 95 97 A D > - 0 0 29 1,-0.1 3,-1.3 3,-0.0 -9,-0.2 -0.952 65.0-163.9-121.2 113.3 0.2 -22.7 53.3 96 98 A D T 3 S+ 0 0 108 -2,-0.5 -9,-0.1 1,-0.2 -12,-0.1 0.396 86.9 67.6 -78.7 6.6 -3.2 -21.1 52.6 97 99 A R T 3 + 0 0 154 -13,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.480 68.5 109.2-102.0 -7.3 -2.1 -18.0 54.5 98 100 A I < - 0 0 0 -3,-1.3 -13,-2.8 -14,-0.1 -12,-0.5 -0.601 61.1-153.1 -69.3 125.4 0.5 -16.9 52.0 99 101 A T B > -L 84 0E 18 -2,-0.4 4,-2.3 -15,-0.3 -15,-0.2 -0.551 26.1-113.8-103.6 166.3 -1.0 -13.8 50.5 100 102 A V H > S+ 0 0 0 -17,-2.2 4,-2.7 -20,-0.3 -18,-0.2 0.923 117.8 52.9 -62.6 -40.6 -0.6 -12.0 47.1 101 103 A R H > S+ 0 0 36 -20,-2.8 4,-1.2 -18,-0.3 -1,-0.2 0.904 107.7 51.5 -63.0 -41.4 1.1 -9.0 48.8 102 104 A Q H 4>S+ 0 0 27 -21,-0.3 5,-3.2 1,-0.2 6,-0.6 0.918 111.1 47.3 -63.1 -43.2 3.6 -11.2 50.5 103 105 A V H ><5S+ 0 0 0 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.945 111.1 51.5 -61.9 -45.2 4.5 -12.9 47.2 104 106 A M H 3<5S+ 0 0 1 -4,-2.7 177,-2.2 1,-0.3 -1,-0.2 0.729 115.4 41.2 -69.4 -18.5 4.9 -9.5 45.5 105 107 A S T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.213 113.3-112.6-108.4 10.8 7.2 -8.2 48.2 106 108 A H T < 5S+ 0 0 0 -3,-1.5 50,-2.9 -4,-0.3 -3,-0.2 0.838 85.8 117.4 60.1 38.0 9.3 -11.4 48.6 107 109 A R < + 0 0 51 -5,-3.2 45,-3.1 48,-0.2 46,-0.3 0.107 43.7 94.4-113.0 18.4 7.9 -11.9 52.1 108 110 A S S S- 0 0 1 -6,-0.6 41,-0.1 43,-0.2 -5,-0.1 0.659 86.0-129.2 -84.9 -18.7 6.2 -15.3 51.3 109 111 A G + 0 0 1 45,-0.3 39,-2.6 1,-0.3 40,-0.2 0.402 51.9 154.1 80.2 0.3 9.0 -17.6 52.4 110 112 A L - 0 0 2 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.390 47.3-117.8 -68.5 133.2 8.9 -19.5 49.0 111 113 A Y - 0 0 44 35,-0.4 2,-1.0 31,-0.2 49,-0.1 -0.385 23.4-118.4 -69.0 142.6 12.3 -21.0 48.3 112 114 A D > - 0 0 15 45,-0.2 3,-2.0 1,-0.2 4,-0.4 -0.726 19.3-161.6 -88.1 107.8 14.0 -19.8 45.1 113 115 A Y T >> S+ 0 0 2 -2,-1.0 4,-1.8 1,-0.3 3,-1.1 0.681 83.2 74.6 -58.7 -24.4 14.4 -22.8 42.8 114 116 A T H 3> S+ 0 0 13 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.791 82.2 67.7 -69.4 -16.6 17.1 -20.9 40.8 115 117 A N H <4 S+ 0 0 106 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.793 105.3 43.9 -67.2 -25.2 19.6 -21.5 43.7 116 118 A D H X4 S+ 0 0 74 -3,-1.1 3,-1.1 -4,-0.4 4,-0.2 0.926 113.8 50.1 -78.6 -43.9 19.3 -25.2 42.7 117 119 A M H 3< S+ 0 0 31 -4,-1.8 3,-0.3 1,-0.2 -2,-0.2 0.830 117.7 35.7 -62.3 -39.4 19.5 -24.5 38.9 118 120 A F T 3< + 0 0 44 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.1 -0.014 68.5 120.7-115.0 26.4 22.6 -22.3 39.0 119 121 A A S < S+ 0 0 79 -3,-1.1 2,-0.5 1,-0.2 -1,-0.2 0.880 91.3 37.4 -53.7 -34.6 24.8 -23.7 41.7 120 122 A Q S > S- 0 0 129 -3,-0.3 4,-2.3 -4,-0.2 5,-0.3 -0.992 89.4-147.8-114.4 122.6 27.3 -24.0 38.8 121 123 A T H > S+ 0 0 20 -2,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.932 88.0 29.8 -63.0 -59.4 26.9 -21.0 36.4 122 124 A V H > S+ 0 0 30 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.942 121.9 48.5 -75.6 -45.2 27.7 -22.4 33.0 123 125 A P H > S+ 0 0 67 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.919 113.2 50.5 -57.7 -39.0 26.5 -26.0 33.5 124 126 A G H X S+ 0 0 6 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.915 110.7 48.1 -65.8 -41.7 23.3 -24.6 35.0 125 127 A F H X S+ 0 0 2 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.933 111.2 50.5 -59.8 -46.6 22.8 -22.3 32.0 126 128 A E H < S+ 0 0 135 -4,-2.8 4,-0.4 1,-0.2 -1,-0.2 0.852 110.1 52.6 -61.3 -32.3 23.5 -25.2 29.6 127 129 A S H < S+ 0 0 59 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.916 121.7 25.9 -69.5 -41.8 20.9 -27.2 31.5 128 130 A V H >< S+ 0 0 3 -4,-2.0 3,-2.0 1,-0.2 102,-0.3 0.663 94.1 91.1 -99.9 -14.2 18.0 -24.7 31.4 129 131 A R T 3< S+ 0 0 77 -4,-2.3 99,-2.8 1,-0.3 100,-0.3 0.801 100.5 29.6 -62.6 -31.3 18.7 -22.6 28.2 130 132 A N T 3 S+ 0 0 120 -4,-0.4 -1,-0.3 -3,-0.2 2,-0.3 0.148 98.1 110.4-110.3 16.0 16.7 -24.8 25.9 131 133 A K < - 0 0 95 -3,-2.0 2,-0.5 2,-0.0 99,-0.5 -0.695 54.2-150.4 -90.4 148.3 14.1 -26.1 28.4 132 134 A V - 0 0 95 -2,-0.3 2,-0.4 98,-0.1 -2,-0.0 -0.987 19.2-173.6-115.0 119.4 10.5 -25.2 28.3 133 135 A F - 0 0 27 -2,-0.5 2,-0.2 97,-0.0 3,-0.0 -0.873 20.2-131.6-107.3 147.6 8.9 -25.2 31.8 134 136 A S > - 0 0 55 -2,-0.4 4,-1.5 1,-0.1 5,-0.2 -0.543 32.4-110.9 -79.4 167.1 5.2 -24.8 32.7 135 137 A Y H > S+ 0 0 22 1,-0.2 4,-2.2 -2,-0.2 3,-0.4 0.948 121.6 54.1 -59.4 -45.9 4.5 -22.3 35.6 136 138 A Q H > S+ 0 0 84 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.883 101.2 59.9 -59.6 -37.7 3.5 -25.3 37.7 137 139 A D H > S+ 0 0 75 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.920 107.5 44.9 -55.4 -44.8 6.8 -27.0 37.0 138 140 A L H X S+ 0 0 0 -4,-1.5 4,-2.1 -3,-0.4 -1,-0.2 0.905 112.0 51.3 -71.4 -38.2 8.7 -24.2 38.5 139 141 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.939 109.2 51.7 -59.3 -45.6 6.4 -24.0 41.5 140 142 A T H X S+ 0 0 70 -4,-3.0 4,-1.1 1,-0.2 -1,-0.2 0.906 106.7 53.8 -60.2 -38.7 6.9 -27.7 42.1 141 143 A L H < S+ 0 0 40 -4,-1.9 3,-0.4 -5,-0.2 4,-0.3 0.919 111.7 45.2 -63.0 -41.4 10.7 -27.2 42.0 142 144 A S H >< S+ 0 0 1 -4,-2.1 3,-2.1 1,-0.2 -31,-0.2 0.926 108.6 56.4 -61.3 -45.2 10.4 -24.6 44.7 143 145 A L H 3< S+ 0 0 55 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.640 86.0 78.0 -74.3 -11.0 8.0 -26.6 46.8 144 146 A K T 3< S+ 0 0 152 -4,-1.1 -1,-0.3 -3,-0.4 2,-0.2 0.780 96.6 56.8 -60.2 -23.7 10.5 -29.5 47.0 145 147 A H S < S- 0 0 59 -3,-2.1 -34,-0.2 -4,-0.3 3,-0.1 -0.605 98.6-111.0 -99.8 163.9 12.2 -27.3 49.6 146 148 A G - 0 0 62 -2,-0.2 -35,-0.4 1,-0.1 2,-0.2 -0.230 44.6 -85.5 -81.5-169.1 10.4 -26.1 52.6 147 149 A V - 0 0 67 -37,-0.1 -37,-0.2 1,-0.1 -1,-0.1 -0.569 32.7-135.8 -77.4 162.2 9.6 -22.5 53.0 148 150 A T S S- 0 0 75 -39,-2.6 2,-0.3 1,-0.2 -38,-0.1 0.583 76.3 -1.3-100.6 -10.2 12.4 -20.5 54.5 149 151 A N S S- 0 0 31 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.965 88.7 -71.6-166.7 166.3 10.4 -18.4 56.9 150 152 A A > - 0 0 57 -2,-0.3 3,-1.9 1,-0.1 4,-0.3 -0.294 69.6 -80.1 -61.6 150.2 6.8 -17.7 58.1 151 153 A P T 3 S+ 0 0 27 0, 0.0 -43,-0.2 0, 0.0 -1,-0.1 -0.293 114.0 1.9 -58.8 136.5 4.5 -15.9 55.7 152 154 A G T 3 S+ 0 0 19 -45,-3.1 -44,-0.2 2,-0.2 -2,-0.1 0.278 105.6 108.6 77.0 -5.5 5.1 -12.2 55.7 153 155 A A S < S+ 0 0 68 -3,-1.9 2,-0.3 -46,-0.3 -45,-0.1 0.586 76.7 11.2 -80.3 -20.5 7.9 -12.5 58.2 154 156 A A S S- 0 0 42 -4,-0.3 2,-0.5 -47,-0.3 -45,-0.3 -0.983 72.2-111.8-165.9 134.7 11.2 -11.8 56.4 155 157 A Y + 0 0 55 -2,-0.3 2,-0.3 116,-0.2 -48,-0.2 -0.766 42.3 162.3 -77.9 128.8 12.3 -10.4 53.1 156 158 A S - 0 0 44 -50,-2.9 -48,-0.2 -2,-0.5 -47,-0.2 -0.840 36.3-129.1-149.4 103.2 13.9 -13.1 51.0 157 159 A Y + 0 0 43 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.300 36.7 168.9 -55.8 133.7 14.1 -12.5 47.2 158 160 A S >> - 0 0 0 -55,-0.2 3,-1.5 1,-0.1 4,-0.5 -0.923 40.0-149.5-152.0 125.4 12.8 -15.4 45.3 159 161 A N H >> S+ 0 0 16 -2,-0.3 4,-1.4 1,-0.3 3,-1.2 0.804 97.0 74.2 -56.1 -31.8 12.0 -15.8 41.6 160 162 A T H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 3,-0.3 0.849 86.9 62.2 -51.4 -37.8 9.2 -18.2 42.7 161 163 A N H <> S+ 0 0 0 -3,-1.5 4,-1.6 1,-0.2 -1,-0.3 0.867 106.1 43.3 -57.3 -38.8 7.2 -15.2 43.8 162 164 A F H - 0 0 50 -2,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.371 33.9-115.0 -71.3 159.4 -1.3 -15.2 28.4 177 179 A V H > S+ 0 0 2 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.906 117.0 59.4 -63.2 -33.1 1.2 -12.9 30.2 178 180 A A H > S+ 0 0 32 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.927 106.8 46.0 -60.5 -43.2 2.4 -11.8 26.7 179 181 A T H > S+ 0 0 56 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.925 113.9 48.0 -63.9 -41.7 -1.1 -10.6 25.8 180 182 A E H X S+ 0 0 8 -4,-2.1 4,-2.4 2,-0.2 5,-0.3 0.922 112.1 48.6 -67.9 -44.0 -1.5 -8.8 29.2 181 183 A Y H X>S+ 0 0 0 -4,-3.1 5,-2.7 -5,-0.2 4,-1.9 0.934 114.6 47.4 -58.3 -46.2 1.9 -7.1 29.0 182 184 A Q H <>S+ 0 0 80 -4,-2.5 5,-3.0 -5,-0.3 -2,-0.2 0.947 118.3 38.0 -60.8 -50.4 1.1 -6.0 25.4 183 185 A N H <5S+ 0 0 97 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.843 125.5 36.3 -77.5 -30.0 -2.4 -4.7 26.0 184 186 A R H <5S+ 0 0 39 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.640 136.6 1.6 -95.8 -22.3 -1.8 -3.1 29.4 185 187 A I T X5S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 6,-0.2 0.589 122.2 50.0-133.7 -58.1 1.8 -1.8 29.1 186 188 A F T 4XS+ 0 0 3 -5,-2.7 5,-2.7 1,-0.2 4,-0.4 0.922 116.3 38.9 -67.1 -46.7 3.6 -2.2 25.8 187 189 A T T >4 < + 0 0 6 -5,-2.7 3,-1.9 -6,-0.2 -1,-0.2 -0.547 3.6 170.6 -84.7 79.0 7.2 0.4 23.7 192 194 A T T 3 S+ 0 0 83 -2,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.553 73.3 50.1 -75.4 -9.8 8.2 -0.7 20.2 193 195 A D T 3 S+ 0 0 26 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.265 92.9 97.0-104.2 12.6 11.4 -2.3 21.4 194 196 A T < + 0 0 3 -3,-1.9 2,-0.3 46,-0.1 46,-0.2 -0.877 47.5 162.5-115.0 132.2 9.8 -4.3 24.1 195 197 A F B -K 239 0D 53 44,-2.4 44,-2.7 -2,-0.4 2,-0.4 -0.954 34.0-159.1-143.4 155.9 8.8 -7.9 23.7 196 198 A Y + 0 0 25 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.898 28.9 157.4-136.5 105.0 7.8 -11.1 25.6 197 199 A V > - 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