==== 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 1PWC . 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) . 12622.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 67.2 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 . 91 26.4 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 1 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 0 116 0, 0.0 341,-0.1 0, 0.0 340,-0.0 0.000 360.0 360.0 360.0 154.0 18.0 17.5 40.6 2 4 A P - 0 0 53 0, 0.0 341,-0.2 0, 0.0 3,-0.1 -0.217 360.0 -89.2 -56.5 158.8 21.7 17.9 40.0 3 5 A A - 0 0 75 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.501 47.4-104.3 -69.1 135.8 22.9 17.8 36.4 4 6 A P - 0 0 11 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.358 32.2-129.3 -57.1 147.0 23.8 14.3 35.1 5 7 A D > + 0 0 12 334,-2.3 4,-2.4 1,-0.2 5,-0.1 -0.833 26.7 179.9-105.2 97.6 27.5 13.8 34.9 6 8 A D H > S+ 0 0 61 -2,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.831 82.9 55.2 -71.9 -31.5 28.5 12.5 31.5 7 9 A T H > S+ 0 0 99 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.927 110.7 47.2 -62.2 -43.0 32.2 12.4 32.3 8 10 A G H > S+ 0 0 13 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.930 111.4 50.3 -62.4 -44.2 31.4 10.2 35.3 9 11 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.923 108.7 52.7 -59.2 -44.1 29.1 8.0 33.2 10 12 A Q H X S+ 0 0 122 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.919 109.0 49.7 -59.2 -43.1 31.9 7.6 30.6 11 13 A A H X S+ 0 0 43 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.886 107.8 54.4 -64.0 -38.7 34.3 6.5 33.4 12 14 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.947 111.0 44.3 -58.8 -50.7 31.7 4.0 34.7 13 15 A L H X S+ 0 0 2 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.918 112.8 51.2 -63.2 -40.8 31.4 2.3 31.3 14 16 A H H X S+ 0 0 110 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.912 110.5 49.6 -65.7 -36.8 35.1 2.3 30.7 15 17 A T H X S+ 0 0 41 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.934 107.3 54.4 -63.7 -44.2 35.7 0.7 34.1 16 18 A A H ><>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 3,-0.6 0.920 108.3 49.1 -58.0 -41.2 33.1 -1.9 33.3 17 19 A L H ><5S+ 0 0 39 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.935 107.8 54.7 -61.5 -41.3 35.0 -2.8 30.1 18 20 A S H 3<5S+ 0 0 93 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.736 108.3 51.1 -62.9 -22.7 38.2 -3.0 32.0 19 21 A Q T <<5S- 0 0 60 -4,-1.2 -1,-0.3 -3,-0.6 310,-0.3 0.448 134.1 -80.0 -97.2 -2.9 36.5 -5.5 34.3 20 22 A G T < 5S+ 0 0 32 -3,-1.5 -3,-0.2 -4,-0.5 -2,-0.1 0.393 81.8 133.6 122.9 2.6 35.2 -7.8 31.6 21 23 A A < - 0 0 4 -5,-2.4 -1,-0.3 1,-0.2 302,-0.1 -0.667 43.7-152.7 -75.7 126.9 32.1 -6.4 30.1 22 24 A P S S+ 0 0 19 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.905 81.3 3.7 -61.8 -37.4 32.4 -6.6 26.3 23 25 A G E -A 40 0A 0 17,-0.3 299,-1.7 19,-0.1 2,-0.3 -0.981 64.5-177.1-145.7 152.8 30.1 -3.6 26.0 24 26 A A E +AB 39 321A 0 15,-2.4 15,-2.7 -2,-0.3 2,-0.3 -0.992 10.5 168.2-153.2 144.6 28.3 -1.2 28.4 25 27 A M E -AB 38 320A 0 295,-2.7 295,-2.5 -2,-0.3 2,-0.3 -0.985 12.9-164.1-154.7 166.3 25.9 1.6 27.8 26 28 A V E -AB 37 319A 1 11,-2.7 11,-2.4 -2,-0.3 2,-0.4 -0.989 3.6-163.2-157.2 142.7 23.5 4.0 29.5 27 29 A R E -AB 36 318A 24 291,-2.5 291,-2.2 -2,-0.3 2,-0.4 -0.997 7.0-167.2-128.5 130.7 20.7 6.4 28.6 28 30 A V E -AB 35 317A 0 7,-2.5 7,-2.8 -2,-0.4 2,-0.7 -0.959 10.0-159.9-112.9 131.0 19.3 9.2 30.7 29 31 A D E -AB 34 316A 38 287,-2.8 287,-2.1 -2,-0.4 2,-1.0 -0.945 14.2-171.7-105.1 106.9 16.1 10.9 30.0 30 32 A D E > -AB 33 315A 35 3,-2.9 3,-1.5 -2,-0.7 285,-0.2 -0.733 66.4 -58.5-101.5 81.1 16.5 14.1 32.0 31 33 A N T 3 S- 0 0 106 283,-2.4 -1,-0.1 -2,-1.0 284,-0.1 0.870 119.8 -30.4 49.5 46.5 13.1 15.8 31.7 32 34 A G T 3 S+ 0 0 63 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.369 119.5 101.2 96.1 -3.6 13.3 15.9 27.9 33 35 A T E < -A 30 0A 86 -3,-1.5 -3,-2.9 2,-0.0 2,-0.3 -0.973 64.0-142.9-111.2 125.8 17.1 16.2 27.5 34 36 A I E -A 29 0A 67 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.662 15.9-169.7 -92.8 143.0 18.7 12.9 26.5 35 37 A H E +A 28 0A 29 -7,-2.8 -7,-2.5 -2,-0.3 2,-0.4 -0.988 14.9 173.4-121.3 132.8 22.1 11.7 27.6 36 38 A Q E +A 27 0A 117 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.963 4.4 164.2-147.6 127.0 23.4 8.5 25.8 37 39 A L E +A 26 0A 31 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.3 -0.994 3.6 171.6-140.3 148.6 26.8 6.8 26.1 38 40 A S E -A 25 0A 55 -2,-0.3 2,-0.3 -13,-0.3 -13,-0.2 -0.987 6.9-172.1-152.4 148.0 28.1 3.4 25.1 39 41 A E E +A 24 0A 60 -15,-2.7 -15,-2.4 -2,-0.3 2,-0.2 -0.997 48.8 5.4-142.6 144.1 31.5 1.7 24.9 40 42 A G E S-A 23 0A 27 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.504 87.5 -29.2 91.9-155.9 32.6 -1.6 23.5 41 43 A V B -H 49 0B 36 -19,-2.3 8,-0.3 8,-0.3 3,-0.2 -0.842 16.4-163.6-120.1 140.3 31.0 -4.3 21.5 42 44 A A S S+ 0 0 0 6,-2.6 167,-2.5 -2,-0.4 2,-0.4 0.756 100.9 28.2 -76.6 -35.5 27.6 -5.8 21.1 43 45 A D > - 0 0 25 5,-1.5 4,-1.7 165,-0.1 5,-0.4 -0.974 69.8-166.7-132.2 111.8 29.1 -8.9 19.4 44 46 A R T 4 S+ 0 0 133 -2,-0.4 -1,-0.1 -3,-0.2 5,-0.0 0.671 87.0 52.4 -74.6 -20.7 32.7 -9.6 20.6 45 47 A A T 4 S+ 0 0 92 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.859 120.5 30.8 -83.1 -41.5 33.4 -12.1 17.8 46 48 A T T 4 S- 0 0 100 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.692 102.0-129.3 -87.5 -18.9 32.4 -9.8 14.9 47 49 A G < + 0 0 44 -4,-1.7 -3,-0.2 1,-0.3 2,-0.1 0.471 45.8 163.2 83.5 4.0 33.4 -6.6 16.7 48 50 A R - 0 0 85 -5,-0.4 -6,-2.6 -7,-0.1 -5,-1.5 -0.348 41.1-115.1 -61.6 130.2 30.1 -4.8 16.1 49 51 A A B -H 41 0B 60 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.307 21.4-119.8 -69.6 145.9 29.9 -1.9 18.4 50 52 A I - 0 0 4 -10,-2.2 2,-0.3 -28,-0.1 -1,-0.1 -0.552 34.1-176.4 -78.8 148.2 27.2 -1.7 21.1 51 53 A T > - 0 0 49 -2,-0.2 3,-2.3 -12,-0.1 -26,-0.1 -0.981 40.3-108.5-144.9 157.1 24.8 1.3 21.0 52 54 A T T 3 S+ 0 0 13 -2,-0.3 190,-0.6 1,-0.3 191,-0.4 0.558 115.6 60.3 -68.4 -8.1 22.0 2.6 23.2 53 55 A T T 3 S+ 0 0 92 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.465 78.1 114.4 -91.0 -3.1 19.4 1.4 20.6 54 56 A D < - 0 0 4 -3,-2.3 188,-0.3 153,-0.1 153,-0.3 -0.450 67.2-127.6 -68.3 132.4 20.5 -2.2 20.8 55 57 A R B +i 207 0C 45 151,-2.4 153,-2.5 -2,-0.2 2,-0.3 -0.412 35.5 171.8 -72.4 157.2 17.8 -4.5 22.3 56 58 A F E -J 240 0D 0 184,-2.2 184,-2.5 151,-0.2 2,-0.6 -0.957 39.8 -87.2-158.6 168.1 18.6 -6.7 25.2 57 59 A R E -J 239 0D 6 -2,-0.3 182,-0.2 182,-0.2 243,-0.2 -0.786 30.6-162.6 -85.8 123.3 17.2 -9.1 27.8 58 60 A V > - 0 0 0 180,-2.2 3,-1.7 -2,-0.6 247,-0.2 0.472 17.9-166.0 -90.1 -4.5 16.1 -7.1 30.9 59 61 A G G > + 0 0 2 179,-0.5 3,-2.5 177,-0.5 179,-0.4 -0.239 68.7 5.4 58.5-136.6 16.0 -10.0 33.3 60 62 A S G > S+ 0 0 16 1,-0.3 3,-2.1 2,-0.2 4,-0.4 0.561 108.1 87.2 -70.4 -3.7 14.2 -9.4 36.6 61 63 A V G X> S+ 0 0 0 -3,-1.7 3,-1.7 1,-0.3 4,-0.9 0.820 76.1 76.7 -56.0 -25.6 13.1 -5.9 35.4 62 64 A T H <> S+ 0 0 0 -3,-2.5 4,-2.4 1,-0.3 3,-0.4 0.807 77.5 70.4 -51.4 -33.3 10.3 -8.1 34.0 63 65 A K H <> S+ 0 0 0 -3,-2.1 4,-2.6 172,-0.5 -1,-0.3 0.844 93.8 54.9 -58.7 -34.1 8.9 -8.3 37.6 64 66 A S H <> S+ 0 0 0 -3,-1.7 4,-2.2 -4,-0.4 -1,-0.3 0.867 107.3 49.3 -67.6 -37.0 7.9 -4.6 37.4 65 67 A F H X S+ 0 0 0 -4,-0.9 4,-2.1 -3,-0.4 -2,-0.2 0.931 112.7 47.8 -64.0 -45.5 5.9 -5.3 34.2 66 68 A S H X S+ 0 0 0 -4,-2.4 4,-2.4 168,-0.3 -2,-0.2 0.908 110.8 51.6 -59.1 -42.8 4.2 -8.3 35.9 67 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.895 106.7 53.6 -64.7 -40.8 3.4 -6.1 39.0 68 70 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.940 109.5 48.4 -59.8 -44.1 1.9 -3.4 36.8 69 71 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.957 112.9 47.3 -60.6 -49.2 -0.5 -5.9 35.2 70 72 A L H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.914 110.8 51.4 -59.5 -38.8 -1.5 -7.3 38.6 71 73 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.883 107.2 53.1 -71.2 -31.0 -2.1 -3.9 40.1 72 74 A Q H X S+ 0 0 27 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.893 107.0 53.0 -65.7 -37.9 -4.3 -3.0 37.1 73 75 A L H <>S+ 0 0 0 -4,-2.1 5,-2.6 2,-0.2 6,-0.7 0.867 107.3 51.4 -64.1 -34.5 -6.3 -6.2 37.9 74 76 A V H ><5S+ 0 0 23 -4,-1.8 3,-1.8 4,-0.2 -2,-0.2 0.945 108.2 51.4 -64.3 -45.7 -6.6 -4.9 41.5 75 77 A D H 3<5S+ 0 0 63 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.887 108.8 52.3 -52.7 -37.6 -7.9 -1.6 40.1 76 78 A E T 3<5S- 0 0 90 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.507 117.1-114.8 -82.6 -4.9 -10.4 -3.6 38.1 77 79 A G T < 5S+ 0 0 66 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.597 87.3 113.0 84.2 11.3 -11.6 -5.5 41.2 78 80 A K S - 0 0 92 -2,-0.3 3,-1.6 4,-0.1 20,-0.3 -0.975 15.0-146.3-112.8 123.2 -7.3 -8.4 46.2 81 83 A L T 3 S+ 0 0 5 -2,-0.5 20,-3.0 1,-0.3 21,-0.3 0.787 98.4 49.1 -60.0 -28.8 -3.8 -8.0 47.4 82 84 A D T 3 S+ 0 0 92 18,-0.2 -1,-0.3 17,-0.1 2,-0.2 0.419 89.0 102.0 -97.5 6.8 -4.6 -9.4 50.8 83 85 A A S < S- 0 0 21 -3,-1.6 17,-2.2 1,-0.1 18,-0.2 -0.498 84.4 -93.8 -78.3 156.4 -6.4 -12.5 49.6 84 86 A S B >> -L 99 0E 30 15,-0.2 3,-1.1 -2,-0.2 4,-0.7 -0.370 22.1-129.3 -59.7 141.0 -4.6 -15.9 49.6 85 87 A V H >> S+ 0 0 0 13,-2.6 4,-2.2 1,-0.3 3,-1.5 0.923 111.7 60.9 -57.7 -39.6 -2.9 -16.9 46.4 86 88 A N H 34 S+ 0 0 17 12,-0.5 -1,-0.3 1,-0.3 5,-0.1 0.719 88.7 71.0 -64.7 -18.7 -4.8 -20.2 46.8 87 89 A T H <4 S+ 0 0 94 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.873 114.4 26.0 -56.3 -40.9 -8.1 -18.3 46.6 88 90 A Y H << S+ 0 0 39 -3,-1.5 -2,-0.2 -4,-0.7 -1,-0.2 0.768 133.7 34.2 -95.8 -31.5 -7.3 -17.8 42.9 89 91 A L S >< S- 0 0 14 -4,-2.2 3,-2.1 -5,-0.1 4,-0.3 -0.817 89.8-148.2-122.4 75.5 -5.0 -20.8 42.1 90 92 A P T 3 S+ 0 0 103 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.265 76.5 7.0 -61.8 139.9 -6.6 -23.5 44.4 91 93 A G T 3 S+ 0 0 72 2,-0.1 -5,-0.1 -5,-0.1 -4,-0.1 0.482 95.1 118.7 76.4 3.0 -4.2 -26.1 45.7 92 94 A L S < S+ 0 0 12 -3,-2.1 -1,-0.1 -6,-0.1 4,-0.0 0.955 70.4 35.2 -68.3 -52.9 -1.2 -24.2 44.4 93 95 A L S S- 0 0 7 -4,-0.3 -2,-0.1 5,-0.1 -1,-0.0 -0.746 75.1-128.5-106.3 150.2 0.7 -23.4 47.6 94 96 A P S S+ 0 0 99 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.602 96.2 58.6 -71.9 -9.2 1.0 -25.5 50.7 95 97 A D > - 0 0 58 1,-0.1 3,-1.2 3,-0.0 -9,-0.2 -0.969 64.3-160.4-125.0 117.6 -0.1 -22.6 53.0 96 98 A D T 3 S+ 0 0 113 -2,-0.5 -9,-0.2 1,-0.2 -10,-0.1 0.581 88.8 66.9 -61.8 -19.6 -3.5 -21.0 52.5 97 99 A R T 3 + 0 0 131 -13,-0.1 2,-0.4 -12,-0.1 -1,-0.2 0.635 69.5 108.2 -88.5 -4.8 -2.3 -17.9 54.4 98 100 A I < - 0 0 1 -3,-1.2 -13,-2.6 -14,-0.1 -12,-0.5 -0.535 60.4-156.2 -70.9 123.6 0.3 -16.9 51.8 99 101 A T B > -L 84 0E 19 -2,-0.4 4,-2.3 -15,-0.3 -15,-0.2 -0.525 28.1-112.8-103.4 166.1 -1.2 -13.8 50.1 100 102 A V H > S+ 0 0 0 -17,-2.2 4,-2.7 -20,-0.3 -18,-0.2 0.918 118.2 52.4 -60.3 -43.2 -0.8 -12.0 46.8 101 103 A R H > S+ 0 0 34 -20,-3.0 4,-1.2 -18,-0.2 -1,-0.2 0.880 108.3 50.9 -60.9 -42.2 0.9 -9.0 48.6 102 104 A Q H 4>S+ 0 0 19 -21,-0.3 5,-3.1 1,-0.2 6,-0.6 0.916 111.5 48.4 -61.8 -43.2 3.4 -11.3 50.3 103 105 A V H ><5S+ 0 0 1 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.949 111.1 49.7 -60.4 -48.0 4.3 -12.9 47.0 104 106 A M H 3<5S+ 0 0 1 -4,-2.7 177,-2.1 1,-0.3 -1,-0.2 0.712 115.7 42.6 -68.2 -18.4 4.7 -9.5 45.2 105 107 A S T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.196 113.9-111.9-110.2 9.2 7.0 -8.2 47.9 106 108 A H T < 5S+ 0 0 0 -3,-1.5 50,-3.0 -4,-0.3 -3,-0.2 0.866 85.9 117.9 61.0 37.7 9.1 -11.4 48.4 107 109 A R < + 0 0 54 -5,-3.1 45,-3.0 48,-0.2 46,-0.3 0.075 42.9 94.2-114.2 21.1 7.7 -12.0 51.9 108 110 A S S S- 0 0 1 -6,-0.6 -5,-0.1 48,-0.2 41,-0.1 0.695 84.7-130.2 -87.4 -18.2 6.1 -15.3 51.0 109 111 A G + 0 0 2 45,-0.3 39,-2.7 1,-0.3 2,-0.2 0.404 52.3 153.3 79.1 -0.7 8.8 -17.7 52.1 110 112 A L - 0 0 2 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.412 48.1-116.5 -66.2 131.7 8.6 -19.5 48.7 111 113 A Y - 0 0 41 34,-0.3 2,-0.9 31,-0.2 -1,-0.1 -0.386 23.1-117.3 -68.1 141.0 12.0 -21.1 47.9 112 114 A D > - 0 0 16 45,-0.2 3,-2.0 1,-0.2 4,-0.2 -0.695 19.9-160.6 -84.7 106.2 13.8 -19.8 44.8 113 115 A Y G > S+ 0 0 1 -2,-0.9 3,-1.8 1,-0.3 4,-0.3 0.683 84.3 75.2 -56.6 -25.6 14.0 -22.8 42.4 114 116 A T G >> S+ 0 0 16 1,-0.3 4,-1.9 2,-0.2 3,-1.2 0.775 80.7 68.7 -69.1 -18.0 16.8 -21.0 40.5 115 117 A N G <4 S+ 0 0 99 -3,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.734 102.1 47.7 -65.6 -20.1 19.2 -21.9 43.4 116 118 A D G <4 S+ 0 0 74 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.291 112.6 49.0 -96.2 -3.2 18.8 -25.5 42.1 117 119 A M T <4 S+ 0 0 27 -3,-1.2 3,-0.2 -4,-0.3 -2,-0.2 0.728 114.6 37.7 -97.6 -35.2 19.4 -24.6 38.5 118 120 A F < + 0 0 46 -4,-1.9 -2,-0.1 1,-0.2 -3,-0.1 -0.025 63.5 123.5-120.3 30.2 22.5 -22.4 38.7 119 121 A A S S+ 0 0 88 1,-0.2 2,-0.4 2,-0.1 -1,-0.2 0.865 91.8 35.2 -56.5 -33.0 24.7 -23.9 41.3 120 122 A Q S > S- 0 0 129 -3,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.997 89.7-146.0-114.7 127.1 27.3 -24.1 38.4 121 123 A T H > S+ 0 0 23 -2,-0.4 4,-2.0 2,-0.2 -1,-0.1 0.932 89.2 30.8 -65.5 -58.3 26.8 -21.0 36.2 122 124 A V H > S+ 0 0 28 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.948 121.1 49.5 -72.7 -46.1 27.6 -22.3 32.7 123 125 A P H > S+ 0 0 69 0, 0.0 4,-1.8 0, 0.0 -2,-0.2 0.900 112.6 50.1 -56.1 -39.1 26.5 -25.9 33.2 124 126 A G H X S+ 0 0 7 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.908 110.1 49.3 -65.6 -40.6 23.2 -24.5 34.6 125 127 A F H X S+ 0 0 2 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.934 110.5 50.8 -59.9 -47.4 22.8 -22.2 31.6 126 128 A E H < S+ 0 0 135 -4,-3.0 4,-0.3 1,-0.2 -1,-0.2 0.827 110.1 52.1 -61.4 -29.0 23.4 -25.1 29.3 127 129 A S H < S+ 0 0 60 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.910 121.5 26.9 -74.2 -41.5 20.8 -27.1 31.2 128 130 A V H >< S+ 0 0 3 -4,-2.1 3,-2.0 1,-0.2 102,-0.3 0.684 94.6 89.6 -95.4 -16.6 17.9 -24.6 31.0 129 131 A R T 3< S+ 0 0 76 -4,-2.5 99,-2.6 1,-0.3 100,-0.2 0.768 100.8 29.7 -62.5 -30.5 18.6 -22.5 27.9 130 132 A N T 3 S+ 0 0 122 -4,-0.3 2,-0.3 -3,-0.2 -1,-0.3 0.122 98.6 109.1-113.0 18.3 16.7 -24.7 25.5 131 133 A K < - 0 0 97 -3,-2.0 2,-0.5 2,-0.0 99,-0.5 -0.745 54.8-149.7 -94.0 148.7 14.1 -26.0 27.9 132 134 A V - 0 0 95 -2,-0.3 2,-0.3 98,-0.1 99,-0.0 -0.983 19.5-173.4-114.5 122.0 10.4 -25.1 28.0 133 135 A F - 0 0 28 -2,-0.5 2,-0.2 97,-0.1 3,-0.0 -0.870 20.1-132.0-109.0 145.5 8.8 -25.1 31.4 134 136 A S > - 0 0 53 -2,-0.3 4,-1.5 1,-0.1 5,-0.2 -0.530 31.3-112.4 -78.4 161.9 5.2 -24.7 32.4 135 137 A Y H > S+ 0 0 22 1,-0.2 4,-2.2 -2,-0.2 3,-0.4 0.956 120.9 54.1 -54.1 -47.5 4.5 -22.2 35.2 136 138 A Q H > S+ 0 0 86 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.872 101.2 59.3 -59.1 -36.4 3.4 -25.2 37.3 137 139 A D H > S+ 0 0 77 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.913 107.8 45.3 -56.5 -43.0 6.7 -27.0 36.6 138 140 A L H X S+ 0 0 0 -4,-1.5 4,-2.1 -3,-0.4 -1,-0.2 0.896 112.0 51.1 -69.5 -40.2 8.6 -24.1 38.2 139 141 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.939 109.3 51.3 -59.7 -46.7 6.2 -24.0 41.2 140 142 A T H X S+ 0 0 73 -4,-3.0 4,-1.1 1,-0.2 -2,-0.2 0.903 107.3 53.8 -58.3 -41.6 6.6 -27.7 41.8 141 143 A L H >< S+ 0 0 48 -4,-2.0 3,-0.5 -5,-0.2 4,-0.3 0.931 111.2 45.8 -58.6 -44.8 10.4 -27.3 41.7 142 144 A S H >< S+ 0 0 0 -4,-2.1 3,-2.1 1,-0.2 -31,-0.2 0.928 108.0 56.5 -59.2 -47.4 10.2 -24.6 44.4 143 145 A L H 3< S+ 0 0 55 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.642 85.0 79.5 -72.5 -11.5 7.8 -26.7 46.5 144 146 A K T << S+ 0 0 145 -4,-1.1 2,-0.3 -3,-0.5 -1,-0.3 0.753 95.0 58.7 -58.1 -23.3 10.2 -29.6 46.7 145 147 A H S < S- 0 0 60 -3,-2.1 -34,-0.3 -4,-0.3 3,-0.1 -0.809 98.5-110.5-104.6 146.1 11.9 -27.4 49.4 146 148 A G - 0 0 61 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.1 -0.289 48.6 -88.1 -60.1 152.4 10.1 -26.2 52.5 147 149 A V - 0 0 65 1,-0.1 -37,-0.2 -37,-0.1 -1,-0.1 -0.288 33.1-131.1 -56.1 158.2 9.3 -22.6 52.6 148 150 A T S S+ 0 0 76 -39,-2.7 2,-0.3 1,-0.2 -1,-0.1 0.626 79.8 0.1 -93.5 -13.3 12.2 -20.6 54.1 149 151 A N S S- 0 0 34 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.931 90.0 -73.0-162.4 164.7 10.1 -18.5 56.6 150 152 A A > - 0 0 48 -2,-0.3 3,-2.0 1,-0.2 4,-0.4 -0.287 69.4 -77.3 -60.2 151.6 6.5 -18.0 57.7 151 153 A P T 3 S- 0 0 10 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.272 115.9 -0.4 -59.0 129.9 4.1 -16.1 55.3 152 154 A G T 3 S+ 0 0 18 -45,-3.0 -44,-0.2 2,-0.2 -2,-0.1 0.343 105.5 109.7 82.5 -9.8 4.7 -12.4 55.4 153 155 A A S < S+ 0 0 67 -3,-2.0 2,-0.3 -46,-0.3 -45,-0.1 0.646 75.5 13.5 -80.8 -20.4 7.5 -12.8 58.0 154 156 A A S S- 0 0 40 -4,-0.4 2,-0.5 -47,-0.3 -45,-0.3 -0.977 71.2-111.4-153.7 143.2 10.8 -12.0 56.2 155 157 A Y + 0 0 59 -2,-0.3 2,-0.3 116,-0.2 -48,-0.2 -0.747 44.5 157.9 -79.7 126.3 12.1 -10.5 52.9 156 158 A S - 0 0 45 -50,-3.0 -48,-0.2 -2,-0.5 -47,-0.2 -0.807 38.8-130.1-150.8 104.0 13.7 -13.2 50.8 157 159 A Y + 0 0 53 -2,-0.3 2,-0.4 -50,-0.1 -45,-0.2 -0.330 34.9 173.4 -58.9 134.9 13.9 -12.5 47.0 158 160 A S >> - 0 0 0 -55,-0.2 3,-1.3 1,-0.1 4,-0.6 -0.958 37.5-151.1-150.8 123.2 12.5 -15.4 45.0 159 161 A N H >> S+ 0 0 15 -2,-0.4 4,-1.3 1,-0.3 3,-1.2 0.830 96.9 73.0 -55.1 -30.7 11.8 -15.8 41.3 160 162 A T H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 3,-0.3 0.849 86.6 63.1 -54.8 -36.8 9.1 -18.2 42.3 161 163 A N H <> S+ 0 0 0 -3,-1.3 4,-1.5 1,-0.2 -1,-0.3 0.869 106.2 43.2 -58.3 -37.3 7.0 -15.3 43.5 162 164 A F H - 0 0 49 -2,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.387 34.7-116.1 -73.2 155.4 -1.3 -15.1 28.0 177 179 A V H > S+ 0 0 2 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.893 116.7 59.5 -59.1 -35.7 1.1 -12.8 29.8 178 180 A A H > S+ 0 0 32 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.931 106.1 46.9 -58.7 -43.4 2.4 -11.7 26.4 179 181 A T H > S+ 0 0 55 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.913 113.8 47.6 -61.1 -44.7 -1.1 -10.5 25.5 180 182 A E H X S+ 0 0 8 -4,-2.1 4,-2.4 2,-0.2 5,-0.3 0.919 112.3 49.0 -67.2 -43.7 -1.6 -8.7 28.8 181 183 A Y H X>S+ 0 0 0 -4,-3.2 5,-2.7 1,-0.2 4,-2.0 0.924 114.2 47.3 -58.8 -44.6 1.9 -7.0 28.6 182 184 A Q H <>S+ 0 0 76 -4,-2.4 5,-2.8 -5,-0.3 -2,-0.2 0.943 118.1 38.2 -62.7 -48.6 1.1 -5.9 25.1 183 185 A N H <5S+ 0 0 98 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.833 124.9 36.2 -75.4 -31.9 -2.3 -4.5 25.7 184 186 A R H <5S+ 0 0 39 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.645 137.0 2.3 -96.4 -18.4 -1.8 -3.0 29.1 185 187 A I T X5S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.3 6,-0.2 0.628 121.5 49.6-134.2 -59.5 1.8 -1.7 28.8 186 188 A F T 4XS+ 0 0 2 -5,-2.7 5,-2.7 1,-0.2 4,-0.4 0.926 116.6 38.5 -67.3 -45.6 3.7 -2.1 25.5 187 189 A T T >4 < + 0 0 6 -5,-2.7 3,-1.8 -6,-0.2 -1,-0.2 -0.545 3.4 173.1 -85.6 80.2 7.3 0.6 23.5 192 194 A T T 3 S+ 0 0 84 -2,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.596 74.5 48.7 -72.8 -11.8 8.4 -0.4 20.0 193 195 A D T 3 S+ 0 0 23 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.245 92.8 97.6-104.1 10.6 11.6 -2.1 21.2 194 196 A T < + 0 0 3 -3,-1.8 2,-0.3 46,-0.1 46,-0.2 -0.868 46.2 161.2-114.2 132.7 9.9 -4.2 23.9 195 197 A F B -K 239 0D 53 44,-2.3 44,-2.8 -2,-0.4 2,-0.4 -0.967 33.9-157.8-145.4 157.1 8.8 -7.8 23.5 196 198 A Y + 0 0 23 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.908 29.0 157.3-136.5 103.0 7.8 -10.9 25.3 197 199 A V > - 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