==== 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-TRANSPEPTIDASE 12-JAN-95 1CEF . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE TRANSPEPTIDAS . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR J.R.KNOX,A.P.KUZIN . 347 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13150.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 67.1 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 16.7 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 . 17 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 25.6 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 3 1 1 2 3 0 0 0 1 1 2 0 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 1 A A 0 0 140 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-163.6 13.6 19.7 44.8 2 2 A D - 0 0 150 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.558 360.0-125.0 -77.6 139.4 15.7 19.9 41.6 3 3 A L - 0 0 47 -2,-0.2 341,-0.1 1,-0.1 -1,-0.1 -0.444 28.0-100.2 -82.3 155.3 18.4 17.2 41.1 4 4 A P - 0 0 60 0, 0.0 341,-0.2 0, 0.0 -1,-0.1 -0.233 54.4 -80.9 -65.7 166.3 22.1 18.1 40.4 5 5 A A - 0 0 78 339,-0.1 341,-0.4 1,-0.1 2,-0.1 -0.386 52.1-105.0 -70.3 140.7 23.2 17.9 36.8 6 6 A P - 0 0 13 0, 0.0 2,-0.9 0, 0.0 336,-0.2 -0.496 31.2-127.4 -65.2 146.2 24.0 14.3 35.7 7 7 A D > - 0 0 9 334,-2.4 4,-2.1 1,-0.2 5,-0.1 -0.797 26.6-178.9 -99.9 99.3 27.8 13.8 35.5 8 8 A D H > S+ 0 0 59 -2,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.797 82.5 51.5 -67.3 -35.5 28.7 12.4 32.1 9 9 A T H > S+ 0 0 96 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.935 109.8 50.3 -68.0 -43.3 32.4 12.1 32.7 10 10 A G H > S+ 0 0 14 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.937 111.5 49.5 -57.9 -44.0 31.7 10.2 35.9 11 11 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.892 109.0 51.9 -61.4 -41.4 29.4 7.9 33.9 12 12 A Q H X S+ 0 0 113 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.930 109.0 50.6 -60.6 -44.7 32.1 7.4 31.3 13 13 A A H X S+ 0 0 48 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.913 108.9 52.3 -60.3 -41.7 34.6 6.4 34.0 14 14 A V H X S+ 0 0 2 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.919 111.2 45.6 -61.6 -45.8 32.1 3.9 35.4 15 15 A L H X S+ 0 0 3 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.922 112.8 50.6 -64.3 -42.0 31.6 2.2 32.0 16 16 A H H X S+ 0 0 102 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.860 110.1 50.6 -62.7 -39.1 35.4 2.1 31.3 17 17 A T H X S+ 0 0 40 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.866 106.4 53.1 -66.9 -42.8 36.0 0.5 34.7 18 18 A A H <>S+ 0 0 0 -4,-2.0 5,-2.0 2,-0.2 4,-0.3 0.887 109.1 51.7 -62.2 -36.8 33.4 -2.2 34.2 19 19 A L H ><5S+ 0 0 40 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.939 106.5 52.0 -64.7 -44.1 35.1 -3.0 30.9 20 20 A S H 3<5S+ 0 0 93 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.806 108.2 55.9 -64.2 -22.1 38.5 -3.3 32.7 21 21 A Q T 3<5S- 0 0 63 -4,-1.4 310,-0.3 -5,-0.1 -1,-0.3 0.430 131.9 -78.8 -90.9 1.2 36.8 -5.7 35.1 22 22 A G T < 5S+ 0 0 34 -3,-1.6 -3,-0.2 1,-0.4 -2,-0.1 0.252 85.3 128.9 125.7 -16.4 35.5 -8.3 32.6 23 23 A A < - 0 0 4 -5,-2.0 -1,-0.4 1,-0.2 302,-0.1 -0.582 46.6-152.2 -73.6 124.7 32.3 -6.8 31.0 24 24 A P S S+ 0 0 18 0, 0.0 19,-1.7 0, 0.0 2,-0.3 0.920 78.4 3.0 -63.8 -38.5 32.6 -7.0 27.2 25 25 A G E -A 42 0A 0 17,-0.3 299,-1.4 19,-0.1 2,-0.3 -0.911 63.1-177.5-143.3 165.0 30.3 -4.0 26.8 26 26 A A E +AB 41 323A 0 15,-2.0 15,-2.6 -2,-0.3 2,-0.3 -0.943 6.9 171.1-164.4 143.5 28.5 -1.5 29.0 27 27 A M E -AB 40 322A 0 295,-2.8 295,-2.7 -2,-0.3 2,-0.3 -0.981 11.3-163.7-154.6 162.3 26.1 1.4 28.4 28 28 A V E -AB 39 321A 0 11,-2.7 11,-2.2 -2,-0.3 2,-0.4 -0.991 2.4-164.0-151.9 141.8 23.8 3.8 30.2 29 29 A R E -AB 38 320A 30 291,-2.2 291,-2.0 -2,-0.3 2,-0.5 -0.994 6.1-163.3-128.4 134.6 21.0 6.2 29.1 30 30 A V E -AB 37 319A 0 7,-2.8 7,-2.4 -2,-0.4 2,-0.8 -0.991 6.1-162.1-120.8 122.6 19.7 9.0 31.3 31 31 A D E -AB 36 318A 28 287,-2.4 287,-1.8 -2,-0.5 2,-1.0 -0.919 14.0-175.5-102.7 96.2 16.3 10.6 30.5 32 32 A D E > -AB 35 317A 36 3,-2.8 3,-1.9 -2,-0.8 285,-0.2 -0.772 63.4 -62.5 -99.4 84.8 16.6 13.9 32.4 33 33 A N T 3 S- 0 0 112 283,-2.5 -1,-0.1 -2,-1.0 284,-0.1 0.846 117.9 -27.9 42.0 52.6 13.2 15.5 32.0 34 34 A G T 3 S+ 0 0 75 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.395 120.2 97.6 98.0 -9.7 13.5 15.8 28.2 35 35 A T E < -A 32 0A 91 -3,-1.9 -3,-2.8 2,-0.0 2,-0.3 -0.986 64.4-145.2-115.9 123.2 17.3 16.0 27.9 36 36 A I E -A 31 0A 67 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.683 13.1-167.2 -92.2 143.3 18.9 12.7 27.0 37 37 A H E +A 30 0A 28 -7,-2.4 -7,-2.8 -2,-0.3 2,-0.4 -0.999 14.4 175.9-126.1 127.0 22.4 11.4 28.1 38 38 A Q E +A 29 0A 111 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.977 6.7 159.2-141.5 127.7 23.8 8.4 26.3 39 39 A L E +A 28 0A 34 -11,-2.2 -11,-2.7 -2,-0.4 2,-0.3 -0.988 4.4 168.2-142.3 150.4 27.1 6.6 26.6 40 40 A S E -A 27 0A 54 -2,-0.3 2,-0.3 -13,-0.3 -13,-0.2 -0.978 6.7-175.8-158.9 151.7 28.4 3.1 25.7 41 41 A E E +A 26 0A 63 -15,-2.6 -15,-2.0 -2,-0.3 2,-0.1 -0.988 47.2 21.8-151.9 146.5 31.7 1.4 25.5 42 42 A G E S-A 25 0A 25 -2,-0.3 10,-2.2 -17,-0.2 -17,-0.3 -0.405 86.6 -45.1 97.3-169.4 32.8 -2.1 24.4 43 43 A V B -H 51 0B 40 -19,-1.7 8,-0.3 8,-0.3 3,-0.2 -0.724 19.3-158.0-109.7 150.2 31.3 -4.8 22.3 44 44 A A S S+ 0 0 0 6,-3.3 167,-2.2 1,-0.3 2,-0.4 0.749 100.6 28.7 -89.6 -29.8 27.8 -6.3 22.0 45 45 A D S > S- 0 0 25 5,-1.2 4,-2.4 165,-0.1 5,-0.4 -0.919 71.6-164.1-134.4 100.2 29.2 -9.4 20.4 46 46 A R T 4 S+ 0 0 133 -2,-0.4 -1,-0.1 -3,-0.2 5,-0.0 0.606 87.3 52.6 -62.4 -12.9 32.8 -10.1 21.5 47 47 A A T 4 S+ 0 0 88 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.908 118.4 28.5 -89.8 -51.6 33.3 -12.5 18.6 48 48 A T T 4 S- 0 0 104 2,-0.1 -2,-0.2 -3,-0.0 -1,-0.1 0.749 104.7-125.9 -79.0 -30.0 32.3 -10.5 15.6 49 49 A G < + 0 0 44 -4,-2.4 -3,-0.1 1,-0.2 -7,-0.0 0.481 46.0 163.7 98.4 4.5 33.3 -7.3 17.2 50 50 A R - 0 0 88 -5,-0.4 -6,-3.3 -7,-0.1 -5,-1.2 -0.313 39.7-117.4 -58.8 130.9 30.0 -5.2 16.9 51 51 A A B -H 43 0B 62 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.386 23.3-119.2 -70.2 145.8 30.0 -2.2 19.2 52 52 A I - 0 0 3 -10,-2.2 2,-0.3 -28,-0.1 -1,-0.1 -0.573 35.0-176.2 -82.6 150.8 27.4 -2.0 21.9 53 53 A T > - 0 0 50 -2,-0.2 3,-1.3 -26,-0.0 -26,-0.1 -0.930 40.6-105.3-141.0 166.2 25.0 1.0 21.7 54 54 A T T 3 S+ 0 0 9 -2,-0.3 190,-0.6 1,-0.3 191,-0.4 0.547 116.2 60.8 -74.0 -5.4 22.2 2.4 23.9 55 55 A T T 3 S+ 0 0 98 188,-0.1 -1,-0.3 189,-0.1 2,-0.1 0.502 78.3 116.2 -96.1 -7.1 19.5 1.2 21.4 56 56 A D < - 0 0 4 -3,-1.3 188,-0.4 1,-0.1 153,-0.3 -0.396 64.3-127.9 -65.0 140.4 20.6 -2.5 21.8 57 57 A R B +i 209 0C 40 151,-2.2 153,-2.6 186,-0.1 2,-0.3 -0.528 33.9 169.7 -88.6 153.5 18.0 -4.8 23.2 58 58 A F E -J 242 0D 0 184,-2.3 184,-2.3 151,-0.2 2,-0.6 -0.952 40.1 -88.7-155.9 170.9 18.7 -7.1 26.2 59 59 A R E -J 241 0D 6 -2,-0.3 182,-0.2 182,-0.2 243,-0.1 -0.808 29.7-161.8 -90.3 123.0 17.2 -9.4 28.9 60 60 A V > - 0 0 0 180,-2.1 3,-1.8 -2,-0.6 247,-0.1 0.469 16.7-170.2 -85.0 -4.1 16.2 -7.4 31.9 61 61 A G G > + 0 0 1 179,-0.5 3,-2.5 177,-0.5 179,-0.4 -0.182 69.7 10.3 52.7-135.2 16.1 -10.4 34.4 62 62 A S G > S+ 0 0 15 239,-0.5 3,-1.8 1,-0.3 4,-0.3 0.517 109.5 82.2 -51.5 -14.7 14.5 -9.5 37.7 63 63 A V G X> S+ 0 0 0 -3,-1.8 3,-2.1 1,-0.3 4,-0.7 0.824 76.5 78.2 -62.7 -23.8 13.3 -6.0 36.5 64 64 A T H <> S+ 0 0 0 -3,-2.5 4,-2.2 1,-0.3 3,-0.3 0.726 76.7 72.7 -52.8 -28.4 10.5 -8.2 35.2 65 65 A K H <> S+ 0 0 0 -3,-1.8 4,-2.6 172,-0.4 -1,-0.3 0.818 91.9 54.1 -62.5 -29.2 9.1 -8.3 38.7 66 66 A S H <> S+ 0 0 0 -3,-2.1 4,-2.2 -4,-0.3 -1,-0.2 0.842 106.6 51.7 -72.5 -34.0 8.0 -4.6 38.4 67 67 A F H X S+ 0 0 0 -4,-0.7 4,-1.9 -3,-0.3 -2,-0.2 0.968 113.5 44.4 -64.9 -48.1 6.0 -5.5 35.2 68 68 A S H X S+ 0 0 0 -4,-2.2 4,-2.2 168,-0.3 -2,-0.2 0.885 112.3 51.7 -61.8 -43.7 4.3 -8.3 37.1 69 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.891 107.3 53.6 -62.3 -41.0 3.7 -6.2 40.2 70 70 A V H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.907 108.3 49.5 -61.3 -42.7 2.1 -3.5 38.0 71 71 A V H X S+ 0 0 0 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.947 112.7 47.2 -62.3 -47.9 -0.3 -6.0 36.5 72 72 A L H X S+ 0 0 0 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.893 110.4 51.6 -61.3 -41.4 -1.4 -7.3 39.9 73 73 A L H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.839 108.0 51.9 -66.8 -30.4 -1.9 -3.8 41.4 74 74 A Q H X S+ 0 0 28 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.850 106.8 54.5 -70.4 -35.5 -4.1 -3.0 38.4 75 75 A L H <>S+ 0 0 0 -4,-1.7 5,-2.2 2,-0.2 6,-1.0 0.817 107.1 50.3 -65.4 -32.3 -6.1 -6.1 39.2 76 76 A V H ><5S+ 0 0 25 -4,-1.5 3,-1.2 4,-0.2 -2,-0.2 0.915 108.4 52.6 -69.6 -43.2 -6.4 -4.8 42.8 77 77 A D H 3<5S+ 0 0 61 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.792 108.0 51.6 -59.3 -35.8 -7.7 -1.5 41.3 78 78 A E T 3<5S- 0 0 92 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.538 117.4-112.6 -80.8 -8.3 -10.3 -3.4 39.2 79 79 A G T < 5S+ 0 0 66 -3,-1.2 -3,-0.2 -4,-0.4 -2,-0.1 0.527 88.6 111.5 87.8 9.5 -11.6 -5.3 42.3 80 80 A K S - 0 0 90 -2,-0.4 3,-1.9 1,-0.1 20,-0.4 -0.975 13.9-147.7-115.1 119.4 -7.2 -8.3 47.5 83 83 A L T 3 S+ 0 0 4 -2,-0.5 20,-2.6 1,-0.3 21,-0.3 0.777 97.7 49.7 -55.7 -29.1 -3.6 -7.9 48.7 84 84 A D T 3 S+ 0 0 93 18,-0.2 -1,-0.3 17,-0.1 2,-0.2 0.365 87.5 104.7 -97.4 9.5 -4.4 -9.3 52.1 85 85 A A S < S- 0 0 22 -3,-1.9 17,-1.8 1,-0.1 18,-0.3 -0.528 82.6 -94.5 -85.3 152.4 -6.2 -12.4 51.0 86 86 A S B >> -L 101 0E 19 15,-0.2 3,-1.4 -2,-0.2 4,-0.7 -0.413 21.3-132.4 -67.4 142.3 -4.5 -15.8 51.2 87 87 A V H >> S+ 0 0 0 13,-2.4 4,-1.6 1,-0.3 3,-0.7 0.844 110.4 61.3 -62.1 -33.3 -2.7 -17.0 48.1 88 88 A N H 34 S+ 0 0 18 12,-0.4 -1,-0.3 1,-0.2 5,-0.2 0.646 91.6 67.0 -67.9 -17.3 -4.5 -20.3 48.7 89 89 A T H <4 S+ 0 0 93 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.876 111.9 31.0 -69.6 -39.4 -7.8 -18.4 48.3 90 90 A Y H << S+ 0 0 45 -4,-0.7 -2,-0.2 -3,-0.7 -1,-0.2 0.684 133.1 33.0 -92.1 -24.2 -7.1 -17.8 44.6 91 91 A L S >< S- 0 0 19 -4,-1.6 3,-1.5 -5,-0.2 4,-0.4 -0.749 89.8-145.2-135.2 81.3 -5.1 -20.9 43.9 92 92 A P T 3 S+ 0 0 107 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.164 76.0 3.5 -52.6 139.2 -6.4 -23.7 46.2 93 93 A G T 3 S+ 0 0 77 -5,-0.2 -5,-0.1 2,-0.1 -4,-0.1 0.609 94.8 116.4 60.9 17.7 -4.0 -26.2 47.6 94 94 A L < + 0 0 17 -3,-1.5 -1,-0.1 -6,-0.1 -6,-0.1 0.945 69.6 40.0 -78.3 -53.0 -0.9 -24.5 46.2 95 95 A L S S- 0 0 9 -4,-0.4 -2,-0.1 2,-0.1 -1,-0.1 -0.695 75.0-129.7-102.1 149.7 0.9 -23.5 49.3 96 96 A P S S+ 0 0 101 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.535 95.6 54.2 -73.1 -4.4 1.4 -25.5 52.6 97 97 A D > - 0 0 43 1,-0.1 3,-0.8 3,-0.0 -9,-0.2 -0.992 61.4-161.2-135.9 126.0 0.2 -22.5 54.7 98 98 A D T 3 S+ 0 0 110 -2,-0.4 -10,-0.2 1,-0.2 -9,-0.2 0.644 87.2 73.3 -75.4 -18.3 -3.0 -20.5 54.2 99 99 A R T 3 + 0 0 157 -13,-0.1 2,-0.6 -12,-0.1 -1,-0.2 0.596 69.6 100.4 -75.4 -10.3 -1.6 -17.6 56.2 100 100 A I < - 0 0 0 -3,-0.8 -13,-2.4 4,-0.0 -12,-0.4 -0.681 62.8-159.3 -78.1 117.7 0.8 -16.6 53.3 101 101 A T B > -L 86 0E 20 -2,-0.6 4,-1.8 -15,-0.3 -15,-0.2 -0.412 31.0-110.5 -96.1 170.1 -0.9 -13.6 51.6 102 102 A V H > S+ 0 0 1 -17,-1.8 4,-2.3 -20,-0.4 -18,-0.2 0.897 119.9 55.9 -64.4 -39.3 -0.5 -12.0 48.1 103 103 A R H > S+ 0 0 25 -20,-2.6 4,-1.0 -18,-0.3 -1,-0.2 0.865 106.7 49.6 -61.1 -37.3 1.1 -8.9 49.8 104 104 A Q H 4>S+ 0 0 23 -21,-0.3 5,-3.0 2,-0.2 6,-0.8 0.869 110.0 49.8 -69.6 -38.0 3.7 -11.2 51.4 105 105 A V H ><5S+ 0 0 2 -4,-1.8 3,-0.9 1,-0.2 -2,-0.2 0.918 111.2 50.8 -67.8 -37.7 4.6 -12.9 48.1 106 106 A M H 3<5S+ 0 0 1 -4,-2.3 177,-1.7 1,-0.2 -1,-0.2 0.704 115.6 39.8 -73.3 -24.7 4.9 -9.5 46.4 107 107 A S T 3<5S- 0 0 2 -4,-1.0 -1,-0.2 175,-0.2 -2,-0.2 0.209 113.2-110.9-109.8 13.4 7.3 -8.1 49.0 108 108 A H T < 5S+ 0 0 1 -3,-0.9 50,-2.2 -4,-0.2 -3,-0.2 0.857 85.3 116.6 59.3 43.7 9.4 -11.2 49.6 109 109 A R < + 0 0 51 -5,-3.0 45,-2.5 48,-0.2 47,-0.4 0.211 43.4 97.1-120.1 15.6 8.1 -11.9 53.1 110 110 A S S S- 0 0 1 -6,-0.8 41,-0.1 43,-0.2 -5,-0.1 0.676 83.7-127.7 -80.2 -24.5 6.5 -15.2 52.4 111 111 A G + 0 0 3 1,-0.3 39,-2.1 45,-0.3 2,-0.3 0.489 53.0 151.8 89.6 2.2 9.1 -17.7 53.5 112 112 A L - 0 0 3 37,-0.2 -1,-0.3 46,-0.1 51,-0.2 -0.526 48.2-119.3 -73.5 127.1 9.2 -19.6 50.1 113 113 A Y - 0 0 47 31,-0.3 2,-0.8 -2,-0.3 49,-0.1 -0.369 24.4-119.9 -63.5 142.2 12.5 -21.1 49.4 114 114 A D > - 0 0 17 45,-0.2 3,-1.6 1,-0.1 4,-0.3 -0.768 17.0-157.5 -89.0 112.5 14.1 -19.9 46.2 115 115 A Y T >> S+ 0 0 0 -2,-0.8 3,-1.7 1,-0.3 4,-1.6 0.673 83.6 76.7 -62.2 -19.6 14.6 -22.9 43.9 116 116 A T H 3> S+ 0 0 16 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.750 82.1 69.3 -64.9 -20.0 17.4 -21.1 41.9 117 117 A N H <4 S+ 0 0 101 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.771 105.5 41.4 -65.4 -25.6 19.7 -21.9 44.8 118 118 A D H X4 S+ 0 0 79 -3,-1.7 3,-0.6 -4,-0.3 -2,-0.2 0.842 117.2 46.5 -87.7 -40.2 19.3 -25.5 43.6 119 119 A M H 3< S+ 0 0 30 -4,-1.6 3,-0.3 1,-0.2 -2,-0.2 0.912 119.0 35.1 -68.9 -47.7 19.6 -24.8 39.9 120 120 A F T 3< + 0 0 46 -4,-2.7 -1,-0.2 1,-0.2 3,-0.2 -0.149 69.4 119.7-105.6 36.4 22.6 -22.5 39.8 121 121 A A S < S+ 0 0 81 -3,-0.6 2,-0.7 1,-0.3 -1,-0.2 0.945 91.2 37.9 -62.4 -43.3 24.9 -23.8 42.6 122 122 A Q S > S- 0 0 131 -3,-0.3 4,-2.4 1,-0.2 -1,-0.3 -0.944 89.8-151.2-108.6 108.1 27.4 -24.3 39.7 123 123 A T H > S+ 0 0 23 -2,-0.7 4,-2.4 -3,-0.2 -1,-0.2 0.935 86.8 32.1 -44.1 -69.2 26.9 -21.3 37.4 124 124 A V H > S+ 0 0 30 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.929 122.0 46.8 -62.3 -51.9 27.9 -22.7 34.0 125 125 A P H > S+ 0 0 67 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.882 114.0 52.0 -59.0 -32.7 26.7 -26.3 34.5 126 126 A G H X S+ 0 0 5 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.911 109.7 46.8 -67.8 -45.9 23.4 -24.8 35.9 127 127 A F H X S+ 0 0 3 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.903 111.8 51.2 -62.6 -41.5 22.9 -22.6 32.9 128 128 A E H < S+ 0 0 141 -4,-2.6 4,-0.4 1,-0.2 -1,-0.2 0.830 108.9 53.2 -64.8 -32.3 23.6 -25.5 30.5 129 129 A S H < S+ 0 0 70 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.902 122.4 24.8 -71.9 -39.0 21.1 -27.7 32.4 130 130 A V H >< S+ 0 0 6 -4,-1.8 3,-1.8 1,-0.1 102,-0.3 0.616 92.9 93.1-105.9 -10.6 18.1 -25.2 32.2 131 131 A R T 3< S+ 0 0 79 -4,-2.4 99,-2.6 1,-0.3 100,-0.2 0.822 99.7 32.0 -52.4 -39.2 18.8 -23.0 29.1 132 132 A N T 3 S+ 0 0 123 -4,-0.4 -1,-0.3 97,-0.2 2,-0.3 0.226 98.9 107.8-105.2 15.3 16.8 -25.2 26.7 133 133 A K < - 0 0 102 -3,-1.8 2,-0.5 2,-0.0 99,-0.4 -0.634 55.2-148.6 -96.6 147.8 14.2 -26.4 29.2 134 134 A V - 0 0 91 -2,-0.3 2,-0.3 98,-0.1 -2,-0.0 -0.979 19.3-173.5-117.0 121.3 10.5 -25.4 29.4 135 135 A F - 0 0 31 -2,-0.5 2,-0.2 97,-0.1 3,-0.0 -0.848 17.9-136.2-112.8 151.8 8.9 -25.3 32.8 136 136 A S > - 0 0 52 -2,-0.3 4,-1.3 1,-0.1 3,-0.1 -0.561 33.6-108.3 -95.7 167.4 5.3 -24.8 33.9 137 137 A Y H > S+ 0 0 22 1,-0.2 4,-2.1 -2,-0.2 5,-0.2 0.884 122.0 55.7 -62.5 -37.9 4.6 -22.5 36.9 138 138 A Q H > S+ 0 0 80 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.874 99.8 58.8 -61.5 -40.3 3.7 -25.6 38.9 139 139 A D H > S+ 0 0 75 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.897 109.7 43.6 -55.6 -44.6 7.1 -27.2 38.2 140 140 A L H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 3,-0.3 0.923 112.2 50.3 -70.2 -45.7 8.9 -24.3 39.8 141 141 A I H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.944 109.8 52.2 -59.6 -44.5 6.6 -24.0 42.8 142 142 A T H < S+ 0 0 66 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.806 106.7 53.2 -61.2 -31.0 7.0 -27.8 43.4 143 143 A L H >< S+ 0 0 45 -4,-1.1 3,-0.9 -3,-0.3 4,-0.3 0.926 111.5 46.5 -68.9 -42.8 10.8 -27.3 43.3 144 144 A S H >< S+ 0 0 1 -4,-2.2 3,-1.3 1,-0.2 -31,-0.3 0.879 108.0 56.6 -63.5 -42.2 10.5 -24.6 46.0 145 145 A L T 3< S+ 0 0 57 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.502 85.6 77.6 -71.4 -7.8 8.1 -26.7 48.2 146 146 A K T < S+ 0 0 162 -3,-0.9 2,-0.3 -4,-0.4 -1,-0.3 0.783 97.4 56.5 -70.6 -23.0 10.6 -29.6 48.4 147 147 A H S < S- 0 0 66 -3,-1.3 -34,-0.2 -4,-0.3 3,-0.1 -0.723 97.4-109.3-103.2 155.8 12.3 -27.4 51.0 148 148 A G - 0 0 60 -2,-0.3 -35,-0.2 1,-0.1 -1,-0.1 -0.182 44.2 -84.8 -76.1 174.6 10.6 -26.0 54.1 149 149 A V - 0 0 76 -37,-0.1 -37,-0.2 1,-0.1 -1,-0.1 -0.430 31.1-137.4 -74.8 160.0 9.7 -22.3 54.4 150 150 A T S S- 0 0 74 -39,-2.1 2,-0.3 1,-0.2 -1,-0.1 0.562 77.4 -3.0 -96.6 -9.0 12.5 -20.1 55.8 151 151 A N S S- 0 0 35 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.959 88.1 -74.0-169.3 167.9 10.4 -18.1 58.1 152 152 A A S > S- 0 0 54 -2,-0.3 3,-2.4 1,-0.2 4,-0.4 -0.409 72.6 -70.0 -73.2 150.2 6.8 -17.5 59.3 153 153 A P T 3 S- 0 0 23 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.138 117.9 -5.9 -45.0 119.1 4.4 -15.7 57.0 154 154 A G T 3 S+ 0 0 17 -45,-2.5 -44,-0.2 2,-0.2 3,-0.1 0.321 99.5 120.7 76.8 -6.0 5.3 -12.0 56.7 155 155 A A S < S- 0 0 69 -3,-2.4 2,-0.3 -46,-0.3 -45,-0.1 0.777 75.6 -6.5 -62.4 -32.8 8.0 -12.4 59.4 156 156 A A - 0 0 47 -47,-0.4 2,-0.3 -4,-0.4 -45,-0.3 -0.997 70.0 -95.3-163.5 159.0 11.0 -11.3 57.4 157 157 A Y + 0 0 55 -2,-0.3 2,-0.3 116,-0.3 -48,-0.2 -0.634 42.7 156.5 -81.7 134.1 12.5 -10.3 54.0 158 158 A S - 0 0 48 -50,-2.2 -47,-0.2 -2,-0.3 -48,-0.2 -0.834 40.5-126.6-156.4 108.1 14.1 -13.0 52.0 159 159 A Y + 0 0 52 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.429 36.7 170.6 -61.8 131.2 14.3 -12.5 48.2 160 160 A S > - 0 0 1 -55,-0.2 3,-1.3 -2,-0.1 4,-0.5 -0.942 36.0-149.9-148.9 124.3 12.9 -15.5 46.3 161 161 A N T >> S+ 0 0 16 -2,-0.3 3,-1.4 1,-0.3 4,-0.8 0.851 96.0 73.5 -58.6 -32.8 12.1 -15.9 42.6 162 162 A T H >> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 3,-1.0 0.837 84.0 66.9 -50.3 -37.7 9.3 -18.3 43.6 163 163 A N H <> S+ 0 0 1 -3,-1.3 4,-1.5 1,-0.3 -1,-0.3 0.874 105.5 40.3 -55.9 -39.6 7.3 -15.3 44.8 164 164 A F H <> S+ 0 0 0 -3,-1.4 4,-1.6 -4,-0.5 -1,-0.3 0.551 107.6 59.9 -92.1 -3.2 6.9 -14.0 41.3 165 165 A V H - 0 0 52 -2,-0.3 4,-1.7 1,-0.1 3,-0.3 -0.294 36.9-111.5 -69.7 160.2 -1.4 -15.7 29.5 179 179 A V H > S+ 0 0 2 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.815 115.8 63.8 -65.3 -24.0 1.0 -13.2 31.2 180 180 A A H > S+ 0 0 34 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.921 103.4 46.8 -63.5 -46.1 2.3 -12.1 27.8 181 181 A T H > S+ 0 0 57 -3,-0.3 4,-2.9 2,-0.2 5,-0.3 0.906 112.1 51.9 -61.6 -44.3 -1.2 -10.8 26.8 182 182 A E H X S+ 0 0 7 -4,-1.7 4,-2.4 1,-0.2 5,-0.4 0.926 110.6 46.1 -62.1 -46.3 -1.4 -9.0 30.2 183 183 A Y H X>S+ 0 0 0 -4,-2.7 5,-2.4 2,-0.2 4,-2.1 0.927 115.0 48.7 -60.9 -47.0 1.9 -7.3 29.8 184 184 A Q H <>S+ 0 0 81 -4,-2.4 5,-2.8 -5,-0.2 -2,-0.2 0.974 117.3 38.4 -58.4 -55.6 1.1 -6.3 26.3 185 185 A N H <5S+ 0 0 98 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.900 126.1 33.5 -64.4 -45.7 -2.4 -4.9 27.0 186 186 A R H <5S+ 0 0 39 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.666 137.5 4.5 -86.2 -22.3 -1.8 -3.2 30.3 187 187 A I T X5S+ 0 0 0 -4,-2.1 4,-2.1 -5,-0.4 -3,-0.2 0.626 121.6 47.2-128.6 -62.6 1.8 -2.0 29.9 188 188 A F H >XS+ 0 0 2 -5,-2.4 5,-2.3 1,-0.2 4,-0.6 0.921 117.3 38.8 -54.5 -57.8 3.7 -2.5 26.6 189 189 A T H >4 < + 0 0 8 -5,-2.3 3,-1.4 -6,-0.2 -1,-0.2 -0.689 5.1 176.0 -91.2 88.2 7.3 0.3 24.4 194 194 A T T 3 S+ 0 0 87 -2,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.554 75.0 49.3 -75.0 -8.1 8.5 -1.0 21.0 195 195 A D T 3 S+ 0 0 26 48,-0.1 2,-0.5 -139,-0.0 -1,-0.3 0.232 90.8 102.2-109.9 8.2 11.6 -2.8 22.2 196 196 A T < + 0 0 3 -3,-1.4 2,-0.3 46,-0.1 46,-0.2 -0.860 44.5 161.9-105.2 124.5 9.8 -4.6 25.0 197 197 A F B -K 241 0D 59 44,-2.6 44,-3.1 -2,-0.5 2,-0.4 -0.961 34.6-163.8-139.3 154.1 8.9 -8.3 24.7 198 198 A Y + 0 0 23 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.920 28.2 160.1-132.6 98.0 7.9 -11.3 26.7 199 199 A V > - 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