==== 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 13-FEB-04 1SDE . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR N.R.SILVAGGI,K.KAUR,S.A.ADEDIRAN,R.F.PRATT,J.A.KELLY . 344 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12632.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 16.3 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 . 15 4.4 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 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 0 114 0, 0.0 341,-0.1 0, 0.0 340,-0.0 0.000 360.0 360.0 360.0 149.2 18.0 17.5 40.7 2 4 A P - 0 0 55 0, 0.0 341,-0.2 0, 0.0 3,-0.1 -0.214 360.0 -88.5 -54.4 156.7 21.7 18.0 40.1 3 5 A A - 0 0 76 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.481 48.6-103.3 -65.7 138.3 22.8 18.0 36.5 4 6 A P - 0 0 11 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.353 32.5-128.9 -56.5 147.2 23.7 14.5 35.2 5 7 A D > - 0 0 19 334,-2.2 4,-2.4 1,-0.2 5,-0.2 -0.834 26.3-180.0-106.0 95.6 27.5 14.0 35.0 6 8 A D H > S+ 0 0 60 -2,-0.8 4,-2.7 2,-0.2 5,-0.2 0.833 82.5 56.1 -67.5 -33.1 28.5 12.7 31.6 7 9 A T H > S+ 0 0 98 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.923 110.0 47.3 -62.3 -42.2 32.2 12.5 32.4 8 10 A G H > S+ 0 0 13 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.924 111.1 50.7 -64.1 -43.4 31.3 10.4 35.4 9 11 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.925 108.5 52.5 -57.8 -45.1 29.1 8.2 33.3 10 12 A Q H X S+ 0 0 122 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.920 109.4 49.2 -56.6 -47.1 31.9 7.8 30.7 11 13 A A H X S+ 0 0 48 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.882 108.2 53.9 -62.9 -40.4 34.3 6.7 33.5 12 14 A V H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.941 110.8 45.6 -58.4 -49.2 31.8 4.1 34.8 13 15 A L H X S+ 0 0 2 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.920 112.6 50.6 -60.0 -45.3 31.4 2.5 31.4 14 16 A H H X S+ 0 0 112 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.912 110.5 49.6 -60.8 -41.2 35.1 2.5 30.8 15 17 A T H X S+ 0 0 42 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.928 107.4 54.9 -62.5 -44.0 35.7 0.9 34.2 16 18 A A H ><>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 3,-0.7 0.914 107.9 49.1 -57.8 -43.9 33.0 -1.8 33.4 17 19 A L H ><5S+ 0 0 41 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.921 107.5 54.8 -59.2 -43.4 34.9 -2.7 30.2 18 20 A S H 3<5S+ 0 0 91 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.735 108.1 51.4 -63.1 -20.8 38.1 -2.9 32.2 19 21 A Q T <<5S- 0 0 61 -4,-1.2 -1,-0.3 -3,-0.7 310,-0.3 0.432 134.1 -79.6 -98.5 -2.7 36.4 -5.4 34.5 20 22 A G T < 5S+ 0 0 32 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.386 81.8 134.2 121.5 2.2 35.1 -7.7 31.8 21 23 A A < - 0 0 4 -5,-2.3 -1,-0.4 1,-0.2 302,-0.1 -0.675 43.4-152.9 -76.4 126.7 32.0 -6.2 30.2 22 24 A P S S+ 0 0 17 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.901 81.1 2.9 -61.8 -38.8 32.3 -6.5 26.4 23 25 A G E -A 40 0A 0 17,-0.3 299,-1.7 19,-0.1 2,-0.3 -0.975 64.0-174.7-144.4 156.2 30.0 -3.4 26.1 24 26 A A E +AB 39 321A 0 15,-2.3 15,-2.7 -2,-0.3 2,-0.3 -0.987 10.4 169.4-152.9 143.4 28.3 -1.0 28.5 25 27 A M E -AB 38 320A 0 295,-2.7 295,-2.4 -2,-0.3 2,-0.3 -0.966 11.7-164.7-155.6 162.9 25.9 1.8 27.8 26 28 A V E -AB 37 319A 1 11,-2.6 11,-2.4 -2,-0.3 2,-0.4 -0.983 3.6-163.5-155.2 140.7 23.5 4.2 29.5 27 29 A R E -AB 36 318A 25 291,-2.5 291,-2.4 -2,-0.3 2,-0.4 -0.988 5.9-167.0-123.6 138.1 20.6 6.5 28.6 28 30 A V E -AB 35 317A 0 7,-2.7 7,-2.6 -2,-0.4 2,-0.7 -0.998 9.7-160.5-119.7 129.1 19.3 9.3 30.8 29 31 A D E -AB 34 316A 27 287,-2.6 287,-1.8 -2,-0.4 2,-1.1 -0.921 15.9-172.8-102.2 95.9 16.0 11.1 30.0 30 32 A D E > -AB 33 315A 35 3,-2.8 3,-1.5 -2,-0.7 285,-0.2 -0.737 66.3 -58.0 -95.0 82.9 16.4 14.3 32.0 31 33 A N T 3 S- 0 0 113 283,-2.4 -1,-0.2 -2,-1.1 284,-0.1 0.874 119.4 -31.5 48.0 46.8 13.1 16.0 31.8 32 34 A G T 3 S+ 0 0 71 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.387 119.1 102.5 96.7 -5.9 13.2 16.1 28.0 33 35 A T E < -A 30 0A 85 -3,-1.5 -3,-2.8 2,-0.0 2,-0.3 -0.970 63.7-141.8-111.0 125.6 17.0 16.4 27.5 34 36 A I E -A 29 0A 65 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.655 16.0-170.8 -93.4 138.4 18.7 13.1 26.5 35 37 A H E +A 28 0A 29 -7,-2.6 -7,-2.7 -2,-0.3 2,-0.4 -0.990 14.6 173.6-117.4 134.0 22.1 11.8 27.7 36 38 A Q E +A 27 0A 113 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.958 4.9 164.9-146.8 127.4 23.4 8.8 25.9 37 39 A L E +A 26 0A 31 -11,-2.4 -11,-2.6 -2,-0.4 2,-0.3 -0.991 3.9 173.7-140.1 148.4 26.8 7.0 26.2 38 40 A S E -A 25 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.988 6.0-173.2-150.5 147.8 28.1 3.6 25.1 39 41 A E E +A 24 0A 60 -15,-2.7 -15,-2.3 -2,-0.3 2,-0.2 -0.998 49.2 3.7-140.8 142.4 31.5 1.9 25.1 40 42 A G E S-A 23 0A 28 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.507 87.5 -30.0 90.9-158.5 32.6 -1.4 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 16.2-162.2-119.2 140.1 30.9 -4.1 21.6 42 44 A A S S+ 0 0 0 6,-2.6 167,-2.5 -2,-0.4 2,-0.4 0.764 101.3 28.3 -75.0 -34.4 27.5 -5.6 21.2 43 45 A D > - 0 0 24 5,-1.5 4,-1.8 165,-0.1 5,-0.4 -0.978 69.1-166.1-134.3 112.0 29.1 -8.7 19.6 44 46 A R T 4 S+ 0 0 133 -2,-0.4 -1,-0.1 -3,-0.2 -2,-0.0 0.683 87.9 52.0 -75.8 -19.0 32.6 -9.5 20.8 45 47 A A T 4 S+ 0 0 92 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.871 120.3 31.0 -84.0 -42.1 33.3 -11.9 17.9 46 48 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.688 101.9-129.5 -85.7 -21.7 32.3 -9.6 15.1 47 49 A G < + 0 0 44 -4,-1.8 -3,-0.2 1,-0.3 2,-0.1 0.486 45.7 163.6 83.9 2.5 33.4 -6.4 16.9 48 50 A R - 0 0 85 -5,-0.4 -6,-2.6 -7,-0.1 -5,-1.5 -0.388 40.6-115.5 -58.4 129.8 30.1 -4.7 16.2 49 51 A A B -H 41 0B 61 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.268 21.9-119.7 -70.9 145.3 29.9 -1.7 18.5 50 52 A I - 0 0 5 -10,-2.3 2,-0.3 -28,-0.1 -1,-0.1 -0.578 33.3-175.1 -77.3 146.9 27.2 -1.4 21.2 51 53 A T > - 0 0 51 -2,-0.2 3,-1.8 -26,-0.0 -26,-0.1 -0.965 39.3-110.3-141.4 159.5 24.8 1.4 21.1 52 54 A T T 3 S+ 0 0 9 -2,-0.3 190,-0.6 1,-0.3 191,-0.4 0.575 115.1 60.5 -70.4 -7.6 22.0 2.8 23.3 53 55 A T T 3 S+ 0 0 89 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.467 77.7 114.7 -94.3 -1.7 19.4 1.7 20.7 54 56 A D < - 0 0 3 -3,-1.8 188,-0.3 153,-0.1 153,-0.3 -0.452 67.1-126.9 -70.4 132.1 20.4 -2.0 20.9 55 57 A R B +i 207 0C 44 151,-2.5 153,-2.5 -2,-0.2 2,-0.3 -0.366 36.3 171.4 -73.1 158.1 17.7 -4.2 22.3 56 58 A F E -J 240 0D 0 184,-2.3 184,-2.4 151,-0.2 2,-0.6 -0.972 40.5 -86.5-158.8 167.4 18.5 -6.5 25.2 57 59 A R E -J 239 0D 5 -2,-0.3 182,-0.2 182,-0.2 243,-0.1 -0.777 30.7-163.1 -84.9 118.2 17.1 -8.9 27.8 58 60 A V > - 0 0 0 180,-2.0 3,-1.8 -2,-0.6 247,-0.2 0.482 19.1-167.8 -82.9 -4.5 16.0 -6.8 30.9 59 61 A G G > + 0 0 1 179,-0.5 3,-2.6 177,-0.4 179,-0.4 -0.212 67.5 7.0 52.7-135.0 15.8 -9.8 33.2 60 62 A S G > S+ 0 0 15 1,-0.3 3,-2.1 2,-0.2 4,-0.4 0.562 107.3 87.1 -67.7 -1.1 14.1 -9.2 36.5 61 63 A V G X> S+ 0 0 0 -3,-1.8 3,-1.5 1,-0.3 4,-0.9 0.827 76.5 75.9 -56.3 -26.7 13.0 -5.7 35.4 62 64 A T H <> S+ 0 0 0 -3,-2.6 4,-2.6 1,-0.3 3,-0.3 0.814 77.8 70.5 -50.6 -33.4 10.2 -7.9 34.1 63 65 A K H <> S+ 0 0 0 -3,-2.1 4,-2.6 172,-0.5 -1,-0.3 0.861 94.7 53.4 -57.4 -35.4 8.9 -8.1 37.7 64 66 A S H <> S+ 0 0 0 -3,-1.5 4,-2.1 -4,-0.4 -1,-0.2 0.871 107.8 49.9 -67.3 -37.1 7.9 -4.5 37.5 65 67 A F H X S+ 0 0 0 -4,-0.9 4,-2.1 -3,-0.3 -2,-0.2 0.931 112.3 48.0 -63.5 -47.0 5.9 -5.2 34.3 66 68 A S H X S+ 0 0 0 -4,-2.6 4,-2.3 168,-0.3 -2,-0.2 0.912 110.7 51.5 -58.6 -43.9 4.2 -8.1 36.1 67 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.887 106.7 53.8 -62.6 -40.6 3.4 -6.0 39.1 68 70 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.933 109.3 48.2 -59.7 -46.7 1.8 -3.3 37.0 69 71 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.954 113.1 47.8 -59.9 -47.3 -0.5 -5.8 35.4 70 72 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.911 110.8 51.0 -59.3 -42.7 -1.4 -7.2 38.8 71 73 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.873 107.3 52.9 -69.9 -32.5 -2.0 -3.8 40.3 72 74 A Q H X S+ 0 0 28 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.891 106.9 53.6 -65.1 -38.5 -4.3 -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 0.883 107.0 51.7 -62.9 -35.5 -6.3 -6.1 38.2 74 76 A V H ><5S+ 0 0 24 -4,-1.9 3,-1.8 4,-0.2 -2,-0.2 0.949 108.2 51.2 -61.4 -49.2 -6.6 -4.8 41.8 75 77 A D H 3<5S+ 0 0 62 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.857 108.9 51.8 -53.7 -38.2 -7.9 -1.5 40.4 76 78 A E T 3<5S- 0 0 88 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.430 117.2-113.6 -81.4 -2.7 -10.5 -3.5 38.3 77 79 A G T < 5S+ 0 0 67 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.647 88.1 112.7 80.1 17.0 -11.6 -5.4 41.4 78 80 A K S - 0 0 89 -2,-0.3 3,-1.6 1,-0.1 20,-0.4 -0.980 13.8-147.9-115.1 119.4 -7.2 -8.4 46.4 81 83 A L T 3 S+ 0 0 5 -2,-0.5 20,-2.9 1,-0.3 21,-0.3 0.783 98.2 49.4 -58.4 -28.9 -3.6 -8.0 47.5 82 84 A D T 3 S+ 0 0 91 18,-0.2 -1,-0.3 17,-0.1 2,-0.2 0.434 88.5 103.6 -96.7 4.3 -4.4 -9.4 51.0 83 85 A A S < S- 0 0 21 -3,-1.6 17,-2.1 1,-0.1 18,-0.2 -0.500 83.3 -95.0 -74.8 151.0 -6.2 -12.5 49.8 84 86 A S B >> -L 99 0E 20 15,-0.2 3,-1.0 -2,-0.2 4,-0.7 -0.370 21.8-129.3 -55.6 139.8 -4.4 -15.8 49.9 85 87 A V H >> S+ 0 0 0 13,-2.8 4,-2.0 1,-0.2 3,-1.5 0.923 111.6 58.2 -51.3 -47.5 -2.6 -17.0 46.7 86 88 A N H 34 S+ 0 0 14 12,-0.5 -1,-0.2 1,-0.3 5,-0.2 0.670 89.4 72.0 -67.2 -13.4 -4.5 -20.3 47.1 87 89 A T H <4 S+ 0 0 98 -3,-1.0 -1,-0.3 9,-0.2 -2,-0.2 0.889 114.2 26.3 -60.8 -36.4 -7.8 -18.4 47.0 88 90 A Y H << S+ 0 0 43 -3,-1.5 -2,-0.2 -4,-0.7 -1,-0.2 0.739 133.5 35.5 -96.3 -31.1 -7.1 -17.9 43.3 89 91 A L S >< S- 0 0 18 -4,-2.0 3,-2.1 -5,-0.1 4,-0.4 -0.800 90.7-144.7-126.6 78.4 -4.8 -20.9 42.6 90 92 A P T 3 S+ 0 0 107 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.186 76.5 1.0 -58.5 136.7 -6.3 -23.6 44.8 91 93 A G T 3 S+ 0 0 67 -5,-0.2 -5,-0.1 2,-0.1 -4,-0.1 0.589 94.1 121.5 70.0 9.6 -3.7 -26.0 46.2 92 94 A L < + 0 0 12 -3,-2.1 -1,-0.1 -6,-0.1 4,-0.0 0.960 68.6 38.6 -70.5 -50.3 -0.8 -24.2 44.7 93 95 A L S S- 0 0 7 -4,-0.4 -2,-0.1 5,-0.1 -1,-0.0 -0.725 78.0-126.8-102.2 152.7 1.2 -23.3 47.8 94 96 A P S S+ 0 0 96 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.638 99.0 53.3 -70.5 -13.7 1.7 -25.4 50.9 95 97 A D > - 0 0 51 1,-0.1 3,-1.2 3,-0.0 -9,-0.2 -0.967 63.3-163.1-127.8 116.5 0.5 -22.6 53.1 96 98 A D T 3 S+ 0 0 102 -2,-0.5 -10,-0.2 1,-0.2 -9,-0.2 0.743 87.1 72.4 -62.9 -24.4 -2.9 -20.8 52.5 97 99 A R T 3 + 0 0 196 -13,-0.1 2,-0.4 -12,-0.1 -1,-0.2 0.725 69.9 105.8 -68.4 -17.0 -1.8 -17.9 54.6 98 100 A I < - 0 0 0 -3,-1.2 -13,-2.8 -14,-0.1 -12,-0.5 -0.525 61.0-157.0 -69.0 121.5 0.7 -16.7 51.9 99 101 A T B > -L 84 0E 20 -2,-0.4 4,-2.2 -15,-0.3 -15,-0.2 -0.540 28.3-112.4 -99.8 165.1 -0.9 -13.7 50.3 100 102 A V H > S+ 0 0 1 -17,-2.1 4,-2.6 -20,-0.4 -18,-0.2 0.908 118.4 53.1 -58.6 -44.6 -0.5 -11.9 47.0 101 103 A R H > S+ 0 0 34 -20,-2.9 4,-1.2 -18,-0.2 -1,-0.2 0.897 107.9 51.4 -60.9 -39.9 1.0 -8.9 48.7 102 104 A Q H 4>S+ 0 0 28 -21,-0.3 5,-3.0 1,-0.2 6,-0.7 0.910 110.6 48.0 -64.8 -42.6 3.6 -11.1 50.4 103 105 A V H ><5S+ 0 0 2 -4,-2.2 3,-1.5 4,-0.2 -2,-0.2 0.951 111.1 50.9 -60.3 -45.6 4.5 -12.8 47.1 104 106 A M H 3<5S+ 0 0 2 -4,-2.6 177,-2.2 1,-0.3 -1,-0.2 0.718 115.4 41.9 -69.1 -21.6 4.9 -9.4 45.3 105 107 A S T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.244 113.7-112.2-106.5 9.9 7.2 -8.0 48.0 106 108 A H T < 5S+ 0 0 0 -3,-1.5 50,-2.7 -4,-0.3 -3,-0.2 0.855 85.6 117.8 61.2 37.9 9.3 -11.2 48.5 107 109 A R < + 0 0 53 -5,-3.0 45,-2.5 48,-0.2 47,-0.3 0.129 42.6 95.5-114.2 16.0 7.9 -11.8 52.0 108 110 A S S S- 0 0 1 -6,-0.7 41,-0.1 43,-0.2 -5,-0.1 0.654 84.8-129.7 -83.2 -22.1 6.3 -15.2 51.1 109 111 A G + 0 0 1 45,-0.3 39,-2.5 1,-0.3 40,-0.2 0.398 52.2 153.9 80.7 -1.0 9.1 -17.5 52.3 110 112 A L - 0 0 2 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.404 48.7-114.0 -64.9 132.6 9.0 -19.4 48.9 111 113 A Y - 0 0 40 34,-0.3 2,-1.0 31,-0.2 49,-0.1 -0.391 25.3-118.0 -67.2 139.4 12.3 -21.0 48.1 112 114 A D > - 0 0 21 1,-0.2 3,-2.0 45,-0.2 4,-0.4 -0.690 21.4-163.3 -84.7 103.5 14.1 -19.6 45.1 113 115 A Y T >> S+ 0 0 1 -2,-1.0 4,-1.9 1,-0.3 3,-1.1 0.675 82.2 74.9 -58.3 -25.6 14.4 -22.5 42.6 114 116 A T H 3> S+ 0 0 18 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.762 82.9 67.1 -65.5 -20.9 17.0 -20.6 40.7 115 117 A N H <4 S+ 0 0 99 -3,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.808 105.6 43.2 -65.2 -28.8 19.6 -21.4 43.5 116 118 A D H X4 S+ 0 0 77 -3,-1.1 3,-1.0 -4,-0.4 4,-0.2 0.887 114.6 49.8 -77.2 -44.7 19.2 -25.0 42.4 117 119 A M H 3< S+ 0 0 28 -4,-1.9 3,-0.3 1,-0.2 -2,-0.2 0.874 119.6 33.1 -61.0 -42.0 19.4 -24.2 38.7 118 120 A F T 3< + 0 0 44 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.1 -0.063 69.2 123.1-116.2 34.8 22.4 -22.0 38.8 119 121 A A S < S+ 0 0 81 -3,-1.0 2,-0.4 1,-0.2 -1,-0.2 0.852 93.5 34.4 -57.3 -34.6 24.6 -23.5 41.5 120 122 A Q S > S- 0 0 123 -3,-0.3 4,-2.2 -4,-0.2 5,-0.2 -0.995 90.7-147.7-119.5 120.1 27.1 -23.7 38.6 121 123 A T H > S+ 0 0 21 -2,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.944 88.1 31.0 -61.5 -59.7 26.6 -20.7 36.3 122 124 A V H > S+ 0 0 30 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.944 121.2 49.4 -73.7 -45.6 27.5 -22.0 32.9 123 125 A P H > S+ 0 0 67 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.921 112.3 50.5 -56.5 -38.9 26.3 -25.6 33.4 124 126 A G H X S+ 0 0 5 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.916 110.2 48.9 -65.7 -41.4 23.1 -24.3 34.8 125 127 A F H X S+ 0 0 2 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.935 110.4 50.8 -58.4 -48.5 22.6 -22.0 31.8 126 128 A E H < S+ 0 0 139 -4,-2.8 4,-0.3 1,-0.2 -1,-0.2 0.826 110.2 52.7 -60.0 -32.7 23.3 -24.9 29.4 127 129 A S H < S+ 0 0 60 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.920 122.0 25.2 -68.6 -43.9 20.7 -26.9 31.3 128 130 A V H >< S+ 0 0 3 -4,-1.9 3,-2.0 1,-0.1 102,-0.3 0.645 94.6 90.2 -97.2 -18.2 17.8 -24.4 31.1 129 131 A R T 3< S+ 0 0 77 -4,-2.5 99,-2.8 1,-0.3 100,-0.2 0.787 100.3 30.4 -62.7 -30.9 18.6 -22.3 28.0 130 132 A N T 3 S+ 0 0 123 -4,-0.3 2,-0.3 97,-0.2 -1,-0.3 0.102 99.1 107.2-111.1 18.6 16.6 -24.6 25.6 131 133 A K < - 0 0 97 -3,-2.0 2,-0.5 2,-0.0 99,-0.4 -0.741 56.3-148.1 -99.0 149.3 14.0 -25.9 28.0 132 134 A V - 0 0 96 -2,-0.3 2,-0.3 98,-0.1 -2,-0.0 -0.982 20.7-173.0-115.3 119.7 10.3 -24.9 28.0 133 135 A F - 0 0 26 -2,-0.5 2,-0.2 97,-0.0 99,-0.0 -0.857 19.5-132.0-108.1 147.1 8.8 -25.0 31.5 134 136 A S > - 0 0 53 -2,-0.3 4,-1.4 1,-0.1 5,-0.2 -0.572 31.8-111.0 -82.0 162.6 5.2 -24.5 32.6 135 137 A Y H > S+ 0 0 18 1,-0.2 4,-2.0 -2,-0.2 3,-0.4 0.937 121.3 53.7 -53.6 -47.3 4.5 -22.1 35.4 136 138 A Q H > S+ 0 0 85 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.856 100.8 58.8 -57.8 -41.1 3.6 -25.2 37.5 137 139 A D H > S+ 0 0 76 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.898 107.8 46.5 -56.3 -43.1 6.9 -26.9 36.8 138 140 A L H X S+ 0 0 0 -4,-1.4 4,-2.0 -3,-0.4 -1,-0.2 0.907 111.6 50.2 -68.5 -41.2 8.8 -23.9 38.3 139 141 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.942 109.0 52.6 -60.9 -44.6 6.5 -23.8 41.4 140 142 A T H X S+ 0 0 72 -4,-2.9 4,-0.9 1,-0.2 -2,-0.2 0.909 106.1 54.1 -59.7 -40.0 7.0 -27.6 41.9 141 143 A L H >< S+ 0 0 41 -4,-1.9 3,-0.7 -5,-0.2 -1,-0.2 0.932 111.1 45.4 -59.9 -41.6 10.8 -27.0 41.8 142 144 A S H >< S+ 0 0 0 -4,-2.0 3,-2.0 1,-0.2 -31,-0.2 0.924 107.6 57.8 -62.7 -44.4 10.5 -24.5 44.5 143 145 A L H 3< S+ 0 0 56 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.590 83.5 79.9 -74.8 -6.6 8.2 -26.6 46.6 144 146 A K T << S+ 0 0 154 -4,-0.9 2,-0.3 -3,-0.7 -1,-0.3 0.701 97.4 56.6 -63.0 -19.1 10.7 -29.5 46.7 145 147 A H S < S- 0 0 62 -3,-2.0 -34,-0.3 -4,-0.2 3,-0.1 -0.852 95.9-108.3-113.6 151.5 12.2 -27.2 49.4 146 148 A G - 0 0 57 -2,-0.3 -35,-0.1 1,-0.2 -1,-0.1 -0.240 45.3 -90.8 -66.6 158.1 10.6 -25.9 52.6 147 149 A V - 0 0 65 -37,-0.1 -37,-0.2 1,-0.1 -1,-0.2 -0.363 31.8-136.9 -64.1 159.2 9.7 -22.4 52.9 148 150 A T S S+ 0 0 78 -39,-2.5 2,-0.3 1,-0.2 -1,-0.1 0.566 75.5 2.8 -98.1 -9.5 12.5 -20.4 54.4 149 151 A N S S- 0 0 31 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.955 88.2 -75.9-165.6 164.8 10.4 -18.2 56.7 150 152 A A > - 0 0 59 -2,-0.3 3,-1.8 1,-0.2 4,-0.4 -0.294 68.0 -76.8 -63.6 153.2 6.9 -17.6 58.0 151 153 A P T 3 S- 0 0 40 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.245 115.2 -0.2 -56.6 133.2 4.5 -15.7 55.6 152 154 A G T 3 S+ 0 0 17 -45,-2.5 -44,-0.2 2,-0.2 -2,-0.1 0.270 105.9 108.7 81.8 -9.1 5.1 -12.1 55.6 153 155 A A S < S+ 0 0 68 -3,-1.8 2,-0.3 -46,-0.3 -1,-0.1 0.649 74.9 13.5 -83.3 -25.1 7.9 -12.3 58.0 154 156 A A S S- 0 0 39 -4,-0.4 2,-0.5 -47,-0.3 -45,-0.3 -0.998 70.9-111.6-154.1 143.0 11.2 -11.7 56.2 155 157 A Y + 0 0 54 -2,-0.3 2,-0.3 116,-0.2 -48,-0.2 -0.752 42.4 160.0 -79.6 129.2 12.4 -10.3 52.9 156 158 A S - 0 0 44 -50,-2.7 -48,-0.2 -2,-0.5 -47,-0.2 -0.842 37.1-130.4-152.2 104.9 13.9 -13.0 50.7 157 159 A Y + 0 0 57 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.324 35.8 171.2 -61.3 133.0 14.1 -12.4 47.1 158 160 A S >> - 0 0 0 -55,-0.2 3,-1.1 1,-0.1 4,-0.6 -0.956 39.6-149.8-149.2 126.0 12.8 -15.2 45.1 159 161 A N H >> S+ 0 0 6 -2,-0.3 4,-1.4 1,-0.2 3,-1.2 0.835 97.4 73.1 -55.8 -34.8 12.0 -15.8 41.4 160 162 A T H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 3,-0.3 0.860 87.7 61.5 -51.2 -37.9 9.3 -18.1 42.5 161 163 A N H <> S+ 0 0 0 -3,-1.1 4,-1.6 1,-0.2 -1,-0.3 0.873 106.3 43.5 -58.9 -39.9 7.2 -15.2 43.7 162 164 A F H - 0 0 50 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.379 33.1-115.3 -73.4 157.5 -1.4 -15.0 28.3 177 179 A V H > S+ 0 0 2 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.896 117.3 59.2 -60.9 -36.7 1.1 -12.7 30.0 178 180 A A H > S+ 0 0 32 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.922 106.7 46.3 -56.2 -47.2 2.3 -11.6 26.6 179 181 A T H > S+ 0 0 57 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.925 113.9 48.6 -59.5 -44.8 -1.2 -10.4 25.7 180 182 A E H X S+ 0 0 8 -4,-2.2 4,-2.4 2,-0.2 5,-0.3 0.931 112.3 47.2 -65.6 -45.9 -1.6 -8.6 29.1 181 183 A Y H X>S+ 0 0 0 -4,-3.1 5,-2.6 -5,-0.2 4,-1.9 0.929 114.9 48.4 -57.9 -44.7 1.8 -6.9 28.8 182 184 A Q H <>S+ 0 0 80 -4,-2.4 5,-2.9 -5,-0.3 -2,-0.2 0.949 118.1 37.4 -62.6 -50.0 1.0 -5.8 25.3 183 185 A N H <5S+ 0 0 96 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.835 125.4 36.2 -75.7 -34.5 -2.5 -4.5 25.9 184 186 A R H <5S+ 0 0 38 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.640 136.6 2.4 -92.8 -21.4 -1.9 -2.9 29.3 185 187 A I T X5S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 6,-0.2 0.626 121.6 49.7-134.0 -62.7 1.7 -1.5 28.9 186 188 A F T 4XS+ 0 0 2 -5,-2.6 5,-2.7 1,-0.2 4,-0.4 0.935 116.7 39.2 -64.1 -47.8 3.5 -1.9 25.6 187 189 A T T >4 < + 0 0 6 -5,-2.7 3,-1.9 -6,-0.2 -1,-0.2 -0.565 4.2 173.1 -84.3 78.0 7.1 0.7 23.6 192 194 A T T 3 S+ 0 0 82 -2,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.585 75.3 47.4 -71.0 -10.6 8.3 -0.2 20.1 193 195 A D T 3 S+ 0 0 22 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.271 93.2 99.4-105.5 8.2 11.4 -1.9 21.3 194 196 A T < + 0 0 3 -3,-1.9 2,-0.3 46,-0.1 46,-0.2 -0.858 45.1 161.0-112.0 132.1 9.7 -4.0 24.0 195 197 A F B -K 239 0D 54 44,-2.3 44,-2.8 -2,-0.4 2,-0.4 -0.959 34.0-159.0-143.7 155.6 8.7 -7.6 23.6 196 198 A Y + 0 0 24 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.911 28.5 158.0-135.6 104.9 7.7 -10.8 25.4 197 199 A V > - 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