==== 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 05-AUG-94 3PTE . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE TRANSPEPTIDAS . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR J.A.KELLY,A.P.KUZIN . 347 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13067.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 231 66.6 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 . 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 . 13 3.7 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 . 91 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.3 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 3 2 1 0 0 1 1 1 1 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 0 149 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-161.8 13.3 19.7 45.4 2 2 A D - 0 0 148 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.294 360.0-103.8 -96.0-177.9 15.2 19.2 42.1 3 3 A L - 0 0 53 -2,-0.1 341,-0.1 1,-0.1 -1,-0.1 -0.770 26.2-108.7-110.6 152.3 18.3 17.2 41.2 4 4 A P - 0 0 62 0, 0.0 341,-0.2 0, 0.0 -1,-0.1 -0.284 55.7 -81.5 -66.1 166.0 21.9 18.1 40.4 5 5 A A - 0 0 70 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.437 50.7-101.4 -68.2 142.6 23.0 17.7 36.8 6 6 A P - 0 0 15 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.286 32.2-127.0 -60.6 148.4 23.9 14.1 35.7 7 7 A D > - 0 0 11 334,-2.4 4,-2.4 1,-0.2 5,-0.1 -0.841 26.8-179.8-102.9 96.2 27.7 13.6 35.5 8 8 A D H > S+ 0 0 63 -2,-0.8 4,-2.5 1,-0.2 -1,-0.2 0.830 83.6 52.7 -68.1 -36.5 28.6 12.3 32.0 9 9 A T H > S+ 0 0 101 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.897 110.2 49.5 -64.3 -39.3 32.3 12.1 32.7 10 10 A G H > S+ 0 0 14 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.924 111.3 49.2 -62.4 -45.2 31.5 10.0 35.9 11 11 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.906 109.0 52.7 -60.5 -42.6 29.2 7.7 33.8 12 12 A Q H X S+ 0 0 119 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.910 109.4 49.7 -59.5 -43.3 32.0 7.3 31.1 13 13 A A H X S+ 0 0 48 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.881 108.4 52.7 -65.1 -37.6 34.4 6.2 33.9 14 14 A V H X S+ 0 0 2 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.933 110.6 46.4 -61.8 -47.0 32.0 3.7 35.3 15 15 A L H X S+ 0 0 2 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.911 112.7 50.6 -59.4 -44.2 31.5 2.1 31.9 16 16 A H H X S+ 0 0 111 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.902 110.4 49.5 -62.4 -41.3 35.3 2.0 31.3 17 17 A T H X S+ 0 0 42 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.896 106.9 54.5 -64.5 -46.5 35.8 0.4 34.7 18 18 A A H <>S+ 0 0 0 -4,-2.3 5,-2.2 1,-0.2 3,-0.5 0.910 107.7 50.9 -58.3 -40.4 33.2 -2.2 34.1 19 19 A L H ><5S+ 0 0 42 -4,-2.1 3,-1.6 1,-0.2 -1,-0.2 0.922 107.3 52.8 -61.8 -42.8 35.0 -3.2 30.8 20 20 A S H 3<5S+ 0 0 95 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.752 108.0 54.0 -64.0 -24.5 38.3 -3.5 32.7 21 21 A Q T 3<5S- 0 0 59 -4,-1.3 310,-0.3 -3,-0.5 -1,-0.3 0.402 133.4 -80.5 -92.7 0.5 36.5 -5.8 35.1 22 22 A G T < 5S+ 0 0 33 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.341 82.9 132.6 121.1 -8.5 35.2 -8.2 32.5 23 23 A A < - 0 0 4 -5,-2.2 -1,-0.3 1,-0.2 302,-0.1 -0.643 45.0-151.5 -75.6 127.7 32.1 -6.8 30.9 24 24 A P S S+ 0 0 18 0, 0.0 19,-2.4 0, 0.0 2,-0.3 0.885 80.0 0.3 -63.6 -36.9 32.4 -7.1 27.1 25 25 A G E -A 42 0A 0 17,-0.3 299,-1.8 19,-0.1 2,-0.3 -0.968 62.8-176.0-151.0 155.1 30.2 -4.1 26.8 26 26 A A E +AB 41 323A 0 15,-2.4 15,-2.7 -2,-0.3 2,-0.3 -0.980 8.1 171.5-153.3 149.6 28.3 -1.6 29.0 27 27 A M E -AB 40 322A 0 295,-2.4 295,-2.5 -2,-0.3 2,-0.3 -0.977 11.1-163.0-157.6 161.9 26.0 1.3 28.3 28 28 A V E -AB 39 321A 1 11,-2.6 11,-2.4 -2,-0.3 2,-0.4 -0.977 2.8-164.7-152.7 143.3 23.7 3.8 30.0 29 29 A R E -AB 38 320A 30 291,-2.4 291,-2.1 -2,-0.3 2,-0.5 -0.998 6.5-165.5-130.1 130.1 20.9 6.1 29.0 30 30 A V E -AB 37 319A 1 7,-2.8 7,-2.3 -2,-0.4 2,-0.8 -0.972 8.1-160.5-116.3 127.7 19.5 8.9 31.2 31 31 A D E -AB 36 318A 32 287,-2.8 287,-1.9 -2,-0.5 2,-1.0 -0.913 15.2-174.7-103.8 98.9 16.2 10.6 30.4 32 32 A D E > -AB 35 317A 36 3,-2.8 3,-1.5 -2,-0.8 285,-0.2 -0.760 65.7 -57.9-101.0 81.5 16.6 13.9 32.4 33 33 A N T 3 S- 0 0 116 283,-2.5 -1,-0.1 -2,-1.0 284,-0.1 0.852 118.6 -31.8 49.1 48.3 13.2 15.6 32.0 34 34 A G T 3 S+ 0 0 72 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.386 119.1 101.2 94.7 -4.0 13.4 15.6 28.2 35 35 A T E < -A 32 0A 88 -3,-1.5 -3,-2.8 2,-0.0 2,-0.3 -0.981 63.4-143.8-115.0 126.4 17.2 15.9 27.7 36 36 A I E -A 31 0A 67 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.708 16.0-170.6 -96.2 142.8 18.9 12.6 26.9 37 37 A H E +A 30 0A 30 -7,-2.3 -7,-2.8 -2,-0.3 2,-0.4 -0.989 16.0 174.1-123.2 131.7 22.4 11.4 28.0 38 38 A Q E +A 29 0A 111 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.967 5.4 163.2-146.5 129.5 23.6 8.3 26.3 39 39 A L E +A 28 0A 30 -11,-2.4 -11,-2.6 -2,-0.4 2,-0.3 -0.991 4.1 171.8-144.1 148.7 27.0 6.5 26.5 40 40 A S E -A 27 0A 57 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.985 5.9-174.7-151.4 156.4 28.2 3.1 25.6 41 41 A E E +A 26 0A 62 -15,-2.7 -15,-2.4 -2,-0.3 2,-0.2 -0.979 47.5 12.7-153.1 144.4 31.6 1.3 25.4 42 42 A G E S-A 25 0A 23 -2,-0.3 10,-2.0 -17,-0.2 2,-0.4 -0.538 86.9 -33.0 92.7-165.1 32.6 -2.1 24.2 43 43 A V B -H 51 0B 39 -19,-2.4 8,-0.3 8,-0.3 3,-0.2 -0.855 17.5-164.0-111.4 145.7 31.0 -4.9 22.3 44 44 A A S S+ 0 0 0 6,-2.8 167,-2.5 -2,-0.4 2,-0.4 0.745 99.8 26.1 -81.1 -37.6 27.6 -6.3 21.8 45 45 A D S > S- 0 0 24 5,-1.4 4,-2.1 165,-0.2 5,-0.4 -0.954 70.3-163.3-133.9 106.4 29.0 -9.5 20.2 46 46 A R T 4 S+ 0 0 138 -2,-0.4 -1,-0.1 1,-0.2 5,-0.0 0.576 88.6 51.8 -74.2 -6.8 32.6 -10.3 21.4 47 47 A A T 4 S+ 0 0 90 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.849 118.3 30.6 -96.5 -47.3 33.1 -12.7 18.5 48 48 A T T 4 S- 0 0 106 2,-0.1 -2,-0.2 -3,-0.0 -1,-0.1 0.646 103.6-129.1 -80.0 -23.7 32.0 -10.5 15.5 49 49 A G < + 0 0 46 -4,-2.1 -3,-0.2 1,-0.2 2,-0.1 0.507 45.5 164.1 85.3 11.9 33.2 -7.4 17.3 50 50 A R - 0 0 84 -5,-0.4 -6,-2.8 -7,-0.1 -5,-1.4 -0.369 40.2-117.5 -63.8 128.5 30.0 -5.3 16.8 51 51 A A B -H 43 0B 62 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.448 23.7-118.0 -71.2 142.7 30.0 -2.3 19.2 52 52 A I - 0 0 3 -10,-2.0 2,-0.3 -28,-0.1 -1,-0.1 -0.515 34.6-171.9 -76.4 149.9 27.2 -2.1 21.8 53 53 A T > - 0 0 51 -2,-0.2 3,-1.8 -26,-0.1 -26,-0.1 -0.946 38.3-107.5-139.1 161.7 24.9 0.9 21.6 54 54 A T T 3 S+ 0 0 10 -2,-0.3 190,-0.6 1,-0.3 191,-0.4 0.488 115.9 60.6 -66.7 -9.8 22.2 2.3 23.7 55 55 A T T 3 S+ 0 0 96 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.484 77.2 115.4 -94.4 -4.1 19.5 1.1 21.2 56 56 A D < - 0 0 3 -3,-1.8 188,-0.4 1,-0.1 153,-0.3 -0.485 65.2-127.8 -67.6 135.0 20.4 -2.6 21.6 57 57 A R B +i 209 0C 43 151,-2.3 153,-2.5 -2,-0.2 2,-0.3 -0.421 35.8 170.9 -76.4 156.3 17.7 -4.8 23.0 58 58 A F E -J 242 0D 0 184,-2.5 184,-2.4 151,-0.2 2,-0.6 -0.959 40.7 -85.9-158.3 171.1 18.6 -7.0 25.9 59 59 A R E -J 241 0D 7 -2,-0.3 182,-0.2 182,-0.2 243,-0.1 -0.780 30.3-163.0 -87.0 117.9 17.2 -9.4 28.6 60 60 A V > - 0 0 0 180,-2.0 3,-1.9 -2,-0.6 247,-0.2 0.461 18.9-170.5 -84.3 -4.3 16.2 -7.3 31.6 61 61 A G G > + 0 0 0 179,-0.5 3,-2.4 177,-0.4 179,-0.4 -0.180 68.7 10.2 53.6-132.9 16.1 -10.3 34.0 62 62 A S G > S+ 0 0 15 239,-0.7 3,-1.9 1,-0.3 4,-0.3 0.505 108.5 83.6 -60.1 -8.4 14.5 -9.5 37.4 63 63 A V G X> S+ 0 0 0 -3,-1.9 3,-1.7 1,-0.3 4,-0.9 0.796 76.6 77.3 -62.2 -23.4 13.2 -6.0 36.3 64 64 A T H <> S+ 0 0 0 -3,-2.4 4,-2.3 1,-0.3 3,-0.4 0.795 77.3 71.6 -53.4 -33.2 10.4 -8.2 35.0 65 65 A K H <> S+ 0 0 0 -3,-1.9 4,-2.5 172,-0.5 -1,-0.3 0.843 94.0 52.9 -53.7 -37.1 9.1 -8.4 38.6 66 66 A S H <> S+ 0 0 0 -3,-1.7 4,-2.0 -4,-0.3 -1,-0.2 0.851 107.9 51.0 -67.9 -36.7 8.0 -4.7 38.3 67 67 A F H X S+ 0 0 0 -4,-0.9 4,-1.9 -3,-0.4 -2,-0.2 0.927 111.9 46.6 -65.3 -45.8 6.1 -5.5 35.2 68 68 A S H X S+ 0 0 0 -4,-2.3 4,-2.3 168,-0.3 -2,-0.2 0.906 111.1 52.5 -59.6 -43.9 4.3 -8.4 37.0 69 69 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.872 106.3 53.7 -60.1 -44.0 3.6 -6.2 40.0 70 70 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.921 108.4 49.1 -59.2 -48.1 2.0 -3.6 37.8 71 71 A V H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.939 113.3 46.8 -57.1 -50.7 -0.4 -6.1 36.3 72 72 A L H X S+ 0 0 1 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.893 111.0 51.6 -57.5 -42.4 -1.4 -7.4 39.8 73 73 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.846 107.9 51.9 -66.6 -34.5 -1.9 -3.9 41.2 74 74 A Q H X S+ 0 0 26 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.890 106.1 54.8 -67.1 -37.6 -4.1 -3.1 38.2 75 75 A L H <>S+ 0 0 0 -4,-2.0 5,-2.6 2,-0.2 6,-0.9 0.834 107.0 51.0 -61.8 -35.0 -6.1 -6.2 39.1 76 76 A V H ><5S+ 0 0 25 -4,-1.6 3,-1.6 4,-0.2 -2,-0.2 0.937 107.9 52.4 -64.5 -45.6 -6.5 -4.8 42.6 77 77 A D H 3<5S+ 0 0 63 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.857 109.5 49.7 -56.6 -39.6 -7.7 -1.5 41.1 78 78 A E T 3<5S- 0 0 90 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.429 116.8-113.9 -81.7 -1.9 -10.3 -3.5 39.1 79 79 A G T < 5S+ 0 0 65 -3,-1.6 -3,-0.2 -4,-0.2 -2,-0.1 0.653 86.8 112.9 77.5 18.0 -11.5 -5.4 42.2 80 80 A K S - 0 0 89 -2,-0.3 3,-1.6 1,-0.1 20,-0.3 -0.986 14.3-146.9-119.9 124.9 -7.2 -8.4 47.3 83 83 A L T 3 S+ 0 0 4 -2,-0.5 20,-2.9 1,-0.3 21,-0.3 0.755 98.3 49.0 -61.6 -29.3 -3.5 -8.0 48.5 84 84 A D T 3 S+ 0 0 91 18,-0.2 -1,-0.3 17,-0.1 2,-0.2 0.407 87.5 102.9 -94.7 1.6 -4.3 -9.3 52.0 85 85 A A S < S- 0 0 22 -3,-1.6 17,-2.1 1,-0.1 18,-0.3 -0.510 84.1 -95.4 -78.3 155.1 -6.2 -12.4 50.8 86 86 A S B >> -L 101 0E 16 15,-0.2 3,-1.2 -2,-0.2 4,-0.8 -0.381 20.9-129.4 -65.5 144.3 -4.4 -15.8 51.0 87 87 A V H >> S+ 0 0 0 13,-2.6 4,-1.9 1,-0.3 3,-1.0 0.914 111.7 60.2 -57.0 -42.8 -2.6 -17.0 47.8 88 88 A N H 34 S+ 0 0 16 12,-0.5 -1,-0.3 1,-0.2 5,-0.2 0.662 90.5 69.1 -62.7 -18.4 -4.5 -20.3 48.4 89 89 A T H <4 S+ 0 0 98 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.906 113.9 27.8 -65.0 -37.1 -7.8 -18.4 48.2 90 90 A Y H << S+ 0 0 43 -3,-1.0 -2,-0.2 -4,-0.8 -1,-0.2 0.787 132.4 35.8 -93.2 -28.6 -7.1 -17.9 44.4 91 91 A L S >< S- 0 0 18 -4,-1.9 3,-2.2 -5,-0.1 4,-0.3 -0.769 90.3-143.6-129.5 77.6 -4.9 -21.0 43.8 92 92 A P T 3 S+ 0 0 104 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.149 77.0 1.1 -53.6 130.0 -6.4 -23.7 46.0 93 93 A G T 3 S+ 0 0 73 -5,-0.2 -5,-0.1 2,-0.1 -4,-0.1 0.531 93.8 120.2 71.0 15.2 -3.9 -26.1 47.5 94 94 A L < + 0 0 15 -3,-2.2 -1,-0.1 -6,-0.1 -6,-0.0 0.932 69.5 37.2 -72.3 -50.9 -0.9 -24.4 46.0 95 95 A L S S- 0 0 8 -4,-0.3 -2,-0.1 5,-0.1 -1,-0.0 -0.756 76.3-127.7-105.3 154.1 1.0 -23.4 49.2 96 96 A P S S+ 0 0 97 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.662 95.6 55.6 -71.9 -14.6 1.4 -25.4 52.4 97 97 A D > - 0 0 36 1,-0.1 3,-1.3 3,-0.0 -9,-0.2 -0.977 62.8-159.2-126.3 121.9 0.2 -22.4 54.6 98 98 A D T 3 S+ 0 0 111 -2,-0.5 -9,-0.2 1,-0.2 -10,-0.1 0.542 88.5 72.4 -70.5 -14.8 -3.0 -20.6 54.0 99 99 A R T 3 + 0 0 162 -13,-0.1 2,-0.5 2,-0.1 -1,-0.2 0.622 68.7 104.6 -78.3 -11.2 -1.6 -17.6 55.9 100 100 A I < - 0 0 1 -3,-1.3 -13,-2.6 -14,-0.1 -12,-0.5 -0.601 60.8-160.3 -74.8 120.9 0.7 -16.6 53.0 101 101 A T B > -L 86 0E 20 -2,-0.5 4,-2.0 -15,-0.3 -15,-0.2 -0.503 31.3-112.6-102.7 165.4 -0.9 -13.6 51.4 102 102 A V H > S+ 0 0 0 -17,-2.1 4,-2.6 -20,-0.3 -18,-0.2 0.926 118.6 55.2 -59.5 -41.7 -0.5 -12.0 48.0 103 103 A R H > S+ 0 0 24 -20,-2.9 4,-1.1 -18,-0.3 -1,-0.2 0.884 107.5 49.7 -58.9 -44.1 1.1 -8.9 49.7 104 104 A Q H 4>S+ 0 0 25 -21,-0.3 5,-3.2 1,-0.2 6,-0.8 0.888 110.6 49.5 -63.7 -42.5 3.8 -11.2 51.3 105 105 A V H ><5S+ 0 0 1 -4,-2.0 3,-1.3 4,-0.2 -2,-0.2 0.935 110.5 50.8 -63.9 -43.2 4.6 -12.9 47.9 106 106 A M H 3<5S+ 0 0 1 -4,-2.6 177,-1.9 1,-0.3 -1,-0.2 0.650 115.8 40.9 -67.1 -25.5 4.9 -9.4 46.2 107 107 A S T 3<5S- 0 0 1 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.157 113.7-111.5-107.7 8.9 7.3 -8.1 48.9 108 108 A H T < 5S+ 0 0 0 -3,-1.3 50,-2.9 -4,-0.2 -3,-0.2 0.843 85.0 119.2 58.4 41.3 9.4 -11.3 49.3 109 109 A R < + 0 0 52 -5,-3.2 45,-2.5 48,-0.2 47,-0.4 0.239 40.6 96.2-115.9 17.7 8.1 -11.9 52.8 110 110 A S S S- 0 0 1 -6,-0.8 41,-0.1 43,-0.2 -5,-0.1 0.650 84.9-128.9 -81.0 -23.0 6.4 -15.3 52.1 111 111 A G + 0 0 1 1,-0.3 39,-2.5 45,-0.3 2,-0.2 0.441 53.2 154.0 84.3 -0.4 9.3 -17.5 53.3 112 112 A L - 0 0 2 37,-0.2 -1,-0.3 46,-0.1 51,-0.2 -0.469 47.5-117.8 -67.7 128.3 9.1 -19.5 50.0 113 113 A Y - 0 0 44 31,-0.3 2,-0.9 34,-0.2 49,-0.1 -0.388 24.6-116.9 -64.2 144.7 12.5 -21.1 49.3 114 114 A D > - 0 0 15 45,-0.2 3,-2.0 1,-0.2 4,-0.3 -0.734 18.5-159.6 -88.4 109.2 14.2 -19.9 46.1 115 115 A Y T >> S+ 0 0 1 -2,-0.9 4,-1.9 1,-0.3 3,-1.5 0.683 84.8 74.3 -59.5 -22.7 14.5 -22.8 43.7 116 116 A T H 3> S+ 0 0 18 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.774 83.7 66.6 -66.9 -23.5 17.3 -21.0 41.8 117 117 A N H <4 S+ 0 0 102 -3,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.766 108.5 39.9 -61.2 -28.6 19.7 -21.7 44.7 118 118 A D H X4 S+ 0 0 79 -3,-1.5 3,-0.9 -4,-0.3 -2,-0.2 0.896 117.4 48.3 -83.9 -46.4 19.3 -25.4 43.6 119 119 A M H 3< S+ 0 0 26 -4,-1.9 3,-0.3 1,-0.2 -2,-0.2 0.801 119.9 34.0 -62.2 -44.4 19.4 -24.8 39.9 120 120 A F T 3< + 0 0 41 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.1 -0.117 69.0 123.9-111.4 35.8 22.4 -22.6 39.7 121 121 A A S < S+ 0 0 80 -3,-0.9 2,-0.5 1,-0.2 -1,-0.2 0.880 90.6 35.8 -59.7 -39.2 24.7 -23.9 42.5 122 122 A Q S > S- 0 0 128 -3,-0.3 4,-2.2 -4,-0.2 -1,-0.2 -0.983 89.5-148.0-116.2 120.1 27.2 -24.2 39.7 123 123 A T H > S+ 0 0 20 -2,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.910 87.2 32.1 -55.0 -66.0 26.8 -21.3 37.2 124 124 A V H > S+ 0 0 32 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.950 121.5 47.7 -66.6 -48.9 27.7 -22.7 33.8 125 125 A P H > S+ 0 0 67 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.904 112.8 51.0 -56.7 -40.9 26.5 -26.3 34.4 126 126 A G H X S+ 0 0 5 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.927 110.7 49.2 -64.2 -43.1 23.2 -24.9 35.8 127 127 A F H X S+ 0 0 3 -4,-2.2 4,-2.4 -5,-0.2 3,-0.4 0.936 110.3 49.5 -60.3 -48.7 22.8 -22.7 32.7 128 128 A E H < S+ 0 0 142 -4,-2.9 4,-0.4 1,-0.2 -1,-0.2 0.903 109.3 54.8 -62.4 -33.3 23.5 -25.6 30.3 129 129 A S H < S+ 0 0 58 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.854 121.6 24.4 -70.0 -33.4 20.9 -27.7 32.2 130 130 A V H >< S+ 0 0 4 -4,-1.5 3,-1.9 -3,-0.4 102,-0.3 0.551 92.5 93.6-108.1 -14.0 18.0 -25.3 31.9 131 131 A R T 3< S+ 0 0 77 -4,-2.4 99,-2.5 1,-0.3 100,-0.3 0.794 98.9 31.6 -52.5 -36.0 18.7 -23.1 28.9 132 132 A N T 3 S+ 0 0 122 -4,-0.4 2,-0.3 97,-0.2 -1,-0.3 0.115 100.2 106.4-109.5 18.5 16.7 -25.3 26.5 133 133 A K < - 0 0 103 -3,-1.9 99,-0.5 2,-0.0 2,-0.4 -0.706 55.3-148.8 -99.5 154.0 14.0 -26.5 28.9 134 134 A V - 0 0 93 -2,-0.3 2,-0.4 98,-0.1 -2,-0.0 -0.980 18.2-173.8-120.5 124.6 10.4 -25.4 29.2 135 135 A F - 0 0 27 -2,-0.4 2,-0.2 97,-0.1 3,-0.0 -0.912 20.3-132.6-114.4 150.6 8.8 -25.5 32.7 136 136 A S > - 0 0 54 -2,-0.4 4,-1.4 1,-0.1 3,-0.2 -0.542 34.7-108.9 -87.7 164.9 5.2 -24.9 33.8 137 137 A Y H > S+ 0 0 23 1,-0.2 4,-2.3 -2,-0.2 3,-0.3 0.927 121.7 57.1 -57.6 -41.3 4.7 -22.5 36.7 138 138 A Q H > S+ 0 0 86 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.855 99.0 58.6 -59.3 -41.1 3.7 -25.5 38.8 139 139 A D H > S+ 0 0 79 -3,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.930 109.6 43.9 -54.4 -46.1 7.1 -27.3 38.1 140 140 A L H X S+ 0 0 0 -4,-1.4 4,-1.8 -3,-0.3 -2,-0.2 0.889 112.7 50.6 -69.4 -41.0 9.0 -24.3 39.6 141 141 A I H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.925 108.2 53.0 -63.1 -40.9 6.7 -24.1 42.6 142 142 A T H X S+ 0 0 66 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.900 106.0 54.1 -59.6 -39.9 7.1 -27.8 43.2 143 143 A L H >< S+ 0 0 43 -4,-1.7 3,-0.5 1,-0.2 -1,-0.2 0.888 110.9 46.1 -59.7 -44.2 10.9 -27.3 43.2 144 144 A S H >< S+ 0 0 1 -4,-1.8 3,-1.6 1,-0.2 -31,-0.3 0.903 107.9 56.7 -62.7 -46.4 10.6 -24.6 45.9 145 145 A L H 3< S+ 0 0 56 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.609 85.0 77.8 -68.7 -11.6 8.2 -26.7 48.0 146 146 A K T << S+ 0 0 161 -4,-0.9 2,-0.3 -3,-0.5 -1,-0.3 0.666 97.9 57.5 -66.1 -19.3 10.7 -29.7 48.2 147 147 A H S < S- 0 0 64 -3,-1.6 -34,-0.2 -4,-0.2 3,-0.1 -0.786 97.0-108.9-107.8 157.2 12.3 -27.3 50.9 148 148 A G - 0 0 61 -2,-0.3 -35,-0.2 1,-0.1 2,-0.1 -0.259 44.9 -87.8 -78.3 173.5 10.6 -25.9 54.0 149 149 A V - 0 0 70 -37,-0.1 -37,-0.2 1,-0.1 -1,-0.1 -0.447 31.8-137.0 -71.6 159.9 9.7 -22.2 54.2 150 150 A T S S+ 0 0 76 -39,-2.5 2,-0.3 1,-0.2 -39,-0.1 0.507 76.2 3.8 -96.9 -12.8 12.5 -20.1 55.6 151 151 A N S S- 0 0 32 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.941 88.2 -77.7-163.4 164.2 10.5 -17.9 57.9 152 152 A A S > S- 0 0 58 -2,-0.3 3,-2.3 1,-0.2 4,-0.4 -0.309 72.5 -72.1 -65.9 154.7 6.9 -17.4 59.2 153 153 A P T 3 S- 0 0 28 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.175 116.8 -3.2 -54.2 123.7 4.5 -15.6 56.8 154 154 A G T 3 S+ 0 0 17 -45,-2.5 -44,-0.2 2,-0.2 3,-0.1 0.357 97.4 120.7 76.9 -1.6 5.4 -11.9 56.5 155 155 A A S < S- 0 0 69 -3,-2.3 2,-0.3 -46,-0.3 -45,-0.1 0.679 75.5 -10.1 -66.0 -32.7 8.2 -12.1 59.1 156 156 A A S S- 0 0 47 -47,-0.4 2,-0.4 -4,-0.4 -45,-0.3 -0.980 70.9 -90.6-163.5 161.6 11.1 -11.0 57.0 157 157 A Y + 0 0 50 116,-0.3 2,-0.3 -2,-0.3 -48,-0.2 -0.604 42.0 162.1 -80.8 133.5 12.5 -10.1 53.6 158 158 A S - 0 0 45 -50,-2.9 -47,-0.2 -2,-0.4 -48,-0.2 -0.861 38.0-127.2-148.2 105.9 14.1 -13.0 51.7 159 159 A Y + 0 0 54 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.375 38.7 168.0 -60.8 129.9 14.5 -12.6 48.0 160 160 A S >> - 0 0 0 -2,-0.1 3,-1.5 1,-0.1 4,-0.6 -0.929 38.5-152.2-148.3 122.7 13.0 -15.5 46.1 161 161 A N H >> S+ 0 0 17 -2,-0.3 4,-1.1 1,-0.3 3,-0.8 0.785 94.7 74.1 -59.5 -29.3 12.2 -16.0 42.5 162 162 A T H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 3,-0.4 0.836 86.1 63.3 -54.5 -35.7 9.4 -18.4 43.5 163 163 A N H <> S+ 0 0 0 -3,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.888 106.5 42.3 -57.7 -40.4 7.3 -15.4 44.7 164 164 A F H > - 0 0 52 -2,-0.3 4,-1.9 1,-0.1 3,-0.5 -0.370 36.7-114.0 -71.4 154.8 -1.3 -15.7 29.4 179 179 A V H 3> S+ 0 0 1 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.853 116.7 63.4 -59.4 -30.5 1.0 -13.2 31.1 180 180 A A H 3> S+ 0 0 32 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.911 103.6 47.3 -58.9 -43.0 2.3 -12.2 27.7 181 181 A T H <> S+ 0 0 57 -3,-0.5 4,-2.7 2,-0.2 5,-0.3 0.923 112.6 48.8 -62.7 -46.0 -1.2 -11.0 26.8 182 182 A E H X S+ 0 0 7 -4,-1.9 4,-2.2 1,-0.2 5,-0.3 0.925 111.2 48.9 -63.1 -42.4 -1.6 -9.1 30.1 183 183 A Y H X>S+ 0 0 0 -4,-3.1 5,-2.5 1,-0.2 4,-1.8 0.903 114.1 47.6 -61.3 -46.8 1.8 -7.4 29.7 184 184 A Q H <>S+ 0 0 80 -4,-2.1 5,-2.9 -5,-0.3 -2,-0.2 0.962 117.5 39.0 -60.3 -51.7 1.0 -6.4 26.2 185 185 A N H <5S+ 0 0 98 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.832 124.6 37.0 -67.2 -38.9 -2.5 -5.0 26.9 186 186 A R H <5S+ 0 0 33 -4,-2.2 -1,-0.2 -5,-0.3 -3,-0.2 0.672 136.6 1.0 -91.3 -24.8 -1.8 -3.3 30.2 187 187 A I T X5S+ 0 0 0 -4,-1.8 4,-2.0 -5,-0.3 6,-0.2 0.642 121.1 51.9-132.4 -57.2 1.7 -2.0 29.7 188 188 A F T 4XS+ 0 0 3 -5,-2.5 5,-2.6 1,-0.2 4,-0.4 0.914 116.2 39.0 -59.0 -50.0 3.5 -2.5 26.3 189 189 A T T >4 < + 0 0 7 -5,-2.6 3,-1.4 -6,-0.2 -1,-0.2 -0.648 3.0 172.5 -84.2 85.5 7.1 0.2 24.3 194 194 A T T 3 S+ 0 0 87 -2,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.535 73.4 50.4 -76.0 -8.3 8.2 -1.0 20.9 195 195 A D T 3 S+ 0 0 27 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.267 92.3 98.4-107.7 8.8 11.4 -2.6 22.0 196 196 A T < + 0 0 3 -3,-1.4 2,-0.3 46,-0.1 46,-0.2 -0.848 46.2 163.2-108.1 134.4 9.7 -4.6 24.8 197 197 A F B -K 241 0D 54 44,-2.4 44,-2.7 -2,-0.4 2,-0.3 -0.956 33.8-160.8-147.1 157.5 8.7 -8.2 24.5 198 198 A Y + 0 0 26 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.915 29.5 156.0-137.5 101.3 7.7 -11.4 26.4 199 199 A V > - 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0 0 23 -3,-0.1 4,-2.2 1,-0.1 3,-0.3 -0.739 47.4-171.8-148.7 92.0 30.9 -11.0 38.0 329 329 A V H > S+ 0 0 96 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.789 84.3 59.4 -63.2 -32.8 30.4 -9.2 41.3 330 330 A N H > S+ 0 0 90 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.929 109.3 43.8 -58.9 -50.2 33.0 -6.6 40.4 331 331 A V H > S+ 0 0 0 -3,-0.3 4,-2.8 -310,-0.3 -2,-0.2 0.919 112.7 52.6 -59.7 -45.6 31.0 -5.6 37.3 332 332 A L H X S+ 0 0 41 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.936 113.5 43.4 -57.2 -46.8 27.7 -5.7 39.3 333 333 A N H < S+ 0 0 105 -4,-2.7 4,-0.5 1,-0.2 3,-0.2 0.897 113.8 49.8 -67.6 -44.4 29.1 -3.3 42.0 334 334 A T H >< S+ 0 0 11 -4,-2.7 3,-1.7 -5,-0.2 4,-0.3 0.904 106.6 56.0 -61.2 -44.8 30.7 -1.0 39.5 335 335 A M H >< S+ 0 0 1 -4,-2.8 3,-1.8 1,-0.3 4,-0.3 0.805 95.2 66.5 -60.5 -27.5 27.5 -0.7 37.4 336 336 A A T >X S+ 0 0 14 -4,-1.2 3,-1.4 1,-0.3 4,-0.6 0.762 86.4 71.8 -62.5 -24.8 25.6 0.5 40.5 337 337 A R H <> S+ 0 0 116 -3,-1.7 4,-2.3 -4,-0.5 3,-0.3 0.686 77.4 77.2 -65.5 -19.9 27.8 3.6 40.4 338 338 A T H <> S+ 0 0 0 -3,-1.8 4,-2.5 -4,-0.3 -1,-0.3 0.857 90.9 56.0 -55.5 -33.6 25.9 4.8 37.3 339 339 A L H <> S+ 0 0 0 -3,-1.4 4,-2.2 -4,-0.3 5,-0.5 0.873 105.8 49.2 -67.9 -40.1 23.1 5.7 39.8 340 340 A E H X>S+ 0 0 56 -4,-0.6 4,-2.6 -3,-0.3 5,-1.0 0.954 115.3 43.2 -64.6 -47.6 25.4 8.0 41.8 341 341 A S H <5S+ 0 0 15 -4,-2.3 -334,-2.4 3,-0.2 4,-0.4 0.859 117.7 45.3 -65.8 -39.8 26.7 9.7 38.6 342 342 A A H <5S+ 0 0 0 -4,-2.5 -1,-0.2 -336,-0.2 -2,-0.2 0.834 128.9 22.5 -73.2 -38.3 23.2 10.1 37.0 343 343 A F H <5S+ 0 0 0 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.792 130.4 37.0-101.9 -39.0 21.3 11.3 40.1 344 344 A a T <5S- 0 0 18 -4,-2.6 -3,-0.2 -5,-0.5 -339,-0.1 0.642 92.5-161.8 -89.5 -20.1 23.9 12.8 42.5 345 345 A G < + 0 0 8 -5,-1.0 -1,-0.2 -4,-0.4 -2,-0.1 -0.299 46.4 0.3 77.3-161.2 26.1 14.4 39.8 346 346 A K 0 0 134 -341,-0.4 -341,-0.1 -340,-0.1 -338,-0.0 -0.472 360.0 360.0 -68.7 135.1 29.7 15.5 40.1 347 347 A P 0 0 171 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.293 360.0 360.0 -68.4 360.0 31.2 15.0 43.5