==== 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 12-SEP-02 1MPL . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR N.R.SILVAGGI,J.W.ANDERSON,S.R.BRINSMADE,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) . 12650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 68.3 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 . 58 16.9 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 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 27.0 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 0 3 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 0 115 0, 0.0 341,-0.1 0, 0.0 340,-0.0 0.000 360.0 360.0 360.0 154.1 18.2 17.4 40.8 2 4 A P - 0 0 54 0, 0.0 341,-0.2 0, 0.0 3,-0.1 -0.218 360.0 -89.7 -55.0 156.8 21.9 17.9 40.1 3 5 A A - 0 0 74 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.506 48.3-102.5 -66.1 142.3 22.9 17.8 36.5 4 6 A P - 0 0 12 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.349 32.7-129.3 -58.9 147.8 23.8 14.3 35.2 5 7 A D > - 0 0 19 334,-2.4 4,-2.5 1,-0.2 5,-0.2 -0.829 26.0-179.8-108.3 100.0 27.6 13.9 35.0 6 8 A D H > S+ 0 0 61 -2,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.837 82.8 55.9 -71.4 -32.2 28.5 12.5 31.6 7 9 A T H > S+ 0 0 99 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.919 110.5 47.0 -62.9 -41.1 32.3 12.4 32.3 8 10 A G H > S+ 0 0 12 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.931 111.4 50.3 -61.4 -46.5 31.4 10.3 35.3 9 11 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.930 109.2 52.4 -59.5 -44.2 29.1 8.0 33.2 10 12 A Q H X S+ 0 0 121 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.926 109.0 49.4 -56.4 -45.5 31.9 7.7 30.7 11 13 A A H X S+ 0 0 43 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.873 108.4 54.1 -63.8 -39.0 34.4 6.6 33.4 12 14 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.952 110.6 45.6 -59.8 -47.5 31.8 4.0 34.7 13 15 A L H X S+ 0 0 3 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.909 112.4 50.2 -62.3 -44.0 31.5 2.4 31.3 14 16 A H H X S+ 0 0 113 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.916 110.6 50.4 -65.0 -37.4 35.2 2.4 30.7 15 17 A T H X S+ 0 0 41 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.931 107.5 53.6 -63.0 -43.8 35.7 0.8 34.1 16 18 A A H ><>S+ 0 0 0 -4,-2.6 5,-2.3 1,-0.2 3,-0.8 0.928 108.5 49.4 -58.5 -43.0 33.1 -1.9 33.3 17 19 A L H ><5S+ 0 0 40 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.935 108.1 54.1 -61.4 -40.9 35.0 -2.7 30.1 18 20 A S H 3<5S+ 0 0 92 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.726 108.0 52.0 -66.4 -17.0 38.2 -3.0 32.1 19 21 A Q T <<5S- 0 0 59 -4,-1.2 310,-0.3 -3,-0.8 -1,-0.3 0.400 133.9 -81.1-102.0 -2.1 36.5 -5.5 34.4 20 22 A G T < 5S+ 0 0 34 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.412 81.6 134.4 122.3 0.8 35.3 -7.8 31.6 21 23 A A < - 0 0 4 -5,-2.3 -1,-0.3 1,-0.2 302,-0.1 -0.673 44.2-152.1 -74.8 126.6 32.1 -6.3 30.0 22 24 A P S S+ 0 0 18 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.905 80.7 2.6 -61.0 -37.1 32.4 -6.5 26.3 23 25 A G E -A 40 0A 0 17,-0.3 299,-1.8 19,-0.1 2,-0.3 -0.984 63.9-175.4-146.9 154.1 30.1 -3.5 26.0 24 26 A A E +AB 39 321A 0 15,-2.4 15,-2.6 -2,-0.3 2,-0.3 -0.988 10.2 170.4-152.6 145.3 28.4 -1.1 28.4 25 27 A M E -AB 38 320A 0 295,-2.6 295,-2.2 -2,-0.3 2,-0.3 -0.960 11.5-163.6-156.2 162.3 25.9 1.7 27.7 26 28 A V E -AB 37 319A 1 11,-2.6 11,-2.5 -2,-0.3 2,-0.4 -0.969 3.7-163.6-155.1 140.3 23.6 4.2 29.5 27 29 A R E -AB 36 318A 17 291,-2.4 291,-2.3 -2,-0.3 2,-0.4 -0.980 6.1-168.5-122.7 138.1 20.7 6.4 28.6 28 30 A V E -AB 35 317A 0 7,-2.9 7,-2.7 -2,-0.4 2,-0.7 -0.998 10.3-160.8-120.8 133.8 19.3 9.2 30.8 29 31 A D E -AB 34 316A 31 287,-2.7 287,-1.9 -2,-0.4 2,-1.0 -0.936 15.1-172.5-106.7 99.5 16.1 11.0 30.1 30 32 A D E > -AB 33 315A 36 3,-2.9 3,-1.7 -2,-0.7 285,-0.2 -0.743 66.4 -57.3 -99.5 83.2 16.5 14.2 32.1 31 33 A N T 3 S- 0 0 114 283,-2.5 -1,-0.1 -2,-1.0 284,-0.1 0.875 119.9 -31.0 49.7 45.1 13.2 15.9 31.9 32 34 A G T 3 S+ 0 0 76 1,-0.2 2,-0.5 282,-0.2 -1,-0.3 0.359 119.3 101.6 97.8 -4.0 13.3 16.0 28.1 33 35 A T E < -A 30 0A 86 -3,-1.7 -3,-2.9 2,-0.0 2,-0.3 -0.960 63.9-141.3-113.9 126.8 17.0 16.3 27.6 34 36 A I E -A 29 0A 81 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.608 15.6-170.2 -91.1 142.7 18.7 13.0 26.6 35 37 A H E +A 28 0A 30 -7,-2.7 -7,-2.9 -2,-0.3 2,-0.4 -0.998 14.6 173.1-121.3 134.8 22.1 11.8 27.7 36 38 A Q E +A 27 0A 106 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.963 5.2 163.7-148.4 127.6 23.5 8.7 25.9 37 39 A L E +A 26 0A 30 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.3 -0.987 4.0 172.8-142.4 149.1 26.8 7.0 26.1 38 40 A S E -A 25 0A 56 -2,-0.3 2,-0.3 -13,-0.3 -13,-0.2 -0.991 6.5-171.7-152.5 148.5 28.2 3.6 25.1 39 41 A E E +A 24 0A 60 -15,-2.6 -15,-2.4 -2,-0.3 2,-0.2 -0.997 48.9 3.0-143.3 142.2 31.6 1.9 25.0 40 42 A G E S-A 23 0A 27 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.533 87.7 -28.7 88.0-155.5 32.7 -1.4 23.5 41 43 A V B -H 49 0B 36 -19,-2.3 8,-0.3 8,-0.3 3,-0.2 -0.822 16.5-163.1-119.8 138.7 31.0 -4.2 21.5 42 44 A A S S+ 0 0 0 6,-2.7 167,-2.5 -2,-0.4 2,-0.4 0.777 100.9 28.9 -74.2 -33.5 27.6 -5.7 21.1 43 45 A D > - 0 0 24 5,-1.5 4,-1.8 165,-0.1 5,-0.4 -0.970 68.5-166.9-134.7 113.6 29.2 -8.7 19.5 44 46 A R T 4 S+ 0 0 132 -2,-0.4 -1,-0.1 -3,-0.2 -2,-0.0 0.673 87.3 53.4 -77.7 -19.2 32.7 -9.5 20.6 45 47 A A T 4 S+ 0 0 92 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.846 120.5 29.8 -82.5 -38.9 33.4 -12.0 17.8 46 48 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.662 101.5-128.4 -93.0 -19.5 32.4 -9.6 15.0 47 49 A G < + 0 0 43 -4,-1.8 -3,-0.2 1,-0.3 2,-0.1 0.510 46.1 162.9 84.6 0.4 33.4 -6.4 16.7 48 50 A R - 0 0 85 -5,-0.4 -6,-2.7 -7,-0.1 -5,-1.5 -0.368 41.0-115.2 -58.3 130.7 30.1 -4.7 16.1 49 51 A A B -H 41 0B 62 -8,-0.3 -8,-0.3 -7,-0.2 2,-0.2 -0.314 21.9-120.6 -69.0 146.3 29.9 -1.7 18.5 50 52 A I - 0 0 3 -10,-2.2 2,-0.3 -28,-0.1 -1,-0.1 -0.527 33.2-174.9 -77.4 147.1 27.3 -1.5 21.2 51 53 A T > - 0 0 49 -2,-0.2 3,-1.5 -12,-0.1 -26,-0.1 -0.950 39.9-108.4-139.3 164.8 24.8 1.4 21.1 52 54 A T T 3 S+ 0 0 9 -2,-0.3 190,-0.7 1,-0.3 191,-0.4 0.596 115.6 59.5 -71.7 -7.9 22.1 2.7 23.3 53 55 A T T 3 S+ 0 0 88 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.464 77.3 115.5 -96.0 -0.5 19.4 1.6 20.8 54 56 A D < - 0 0 3 -3,-1.5 188,-0.3 153,-0.1 153,-0.3 -0.427 66.9-126.9 -67.5 131.8 20.5 -2.1 21.0 55 57 A R B +i 207 0C 43 151,-2.4 153,-2.5 -2,-0.2 2,-0.3 -0.385 36.0 171.3 -73.7 158.5 17.8 -4.3 22.4 56 58 A F E -J 240 0D 0 184,-2.2 184,-2.4 151,-0.2 2,-0.6 -0.970 41.0 -86.3-159.3 167.3 18.6 -6.6 25.3 57 59 A R E -J 239 0D 6 -2,-0.3 243,-0.2 182,-0.2 182,-0.2 -0.770 32.3-163.2 -86.5 120.3 17.2 -8.9 27.9 58 60 A V > - 0 0 0 180,-2.1 3,-1.7 -2,-0.6 247,-0.1 0.450 16.4-165.0 -89.9 -2.2 16.1 -6.8 31.0 59 61 A G T > + 0 0 0 179,-0.5 3,-2.6 177,-0.5 179,-0.4 -0.213 69.2 7.4 55.4-135.8 15.8 -9.7 33.5 60 62 A S T >> S+ 0 0 12 1,-0.3 3,-1.8 2,-0.2 4,-0.6 0.527 105.2 87.9 -71.5 -0.4 13.9 -8.9 36.6 61 63 A V H X> S+ 0 0 0 -3,-1.7 3,-1.2 1,-0.3 4,-1.2 0.845 79.4 73.2 -53.5 -28.7 12.8 -5.5 35.4 62 64 A T H <> S+ 0 0 0 -3,-2.6 4,-2.8 1,-0.3 -1,-0.3 0.819 81.6 66.6 -52.7 -33.4 10.1 -7.9 34.2 63 65 A K H <> S+ 0 0 0 -3,-1.8 4,-2.6 172,-0.5 -1,-0.3 0.873 98.0 52.1 -61.9 -31.5 8.8 -8.1 37.7 64 66 A S H S+ 0 0 0 -4,-2.0 5,-2.7 2,-0.2 6,-0.7 0.882 107.0 51.3 -64.0 -33.9 -6.2 -5.9 38.2 74 76 A V H ><5S+ 0 0 22 -4,-1.9 3,-1.8 4,-0.2 -2,-0.2 0.949 108.8 51.1 -62.1 -48.1 -6.5 -4.6 41.8 75 77 A D H 3<5S+ 0 0 63 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.861 108.9 51.5 -55.7 -37.3 -7.9 -1.3 40.4 76 78 A E T 3<5S- 0 0 90 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.472 117.3-113.1 -81.4 -4.5 -10.4 -3.3 38.3 77 79 A G T < 5S+ 0 0 66 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.632 88.2 112.2 83.2 14.3 -11.7 -5.2 41.4 78 80 A K S - 0 0 91 -2,-0.3 3,-1.5 1,-0.1 20,-0.3 -0.979 15.3-146.0-119.3 123.7 -7.2 -8.2 46.5 81 83 A L T 3 S+ 0 0 4 -2,-0.5 20,-2.8 1,-0.3 21,-0.3 0.789 98.8 49.5 -62.5 -26.8 -3.6 -7.8 47.6 82 84 A D T 3 S+ 0 0 92 18,-0.2 -1,-0.3 17,-0.1 2,-0.1 0.453 88.3 104.7 -97.7 4.0 -4.4 -9.3 51.0 83 85 A A S < S- 0 0 21 -3,-1.5 17,-2.1 1,-0.1 18,-0.2 -0.477 82.7 -95.4 -72.2 154.5 -6.2 -12.3 49.8 84 86 A S B >> -L 99 0E 17 15,-0.2 3,-1.3 -2,-0.1 4,-0.7 -0.385 22.3-130.0 -59.8 136.6 -4.5 -15.7 49.9 85 87 A V H >> S+ 0 0 0 13,-2.8 4,-2.1 1,-0.3 3,-1.5 0.913 111.2 59.1 -52.2 -44.0 -2.8 -16.9 46.7 86 88 A N H 34 S+ 0 0 27 12,-0.5 -1,-0.3 1,-0.3 5,-0.2 0.660 89.2 71.4 -66.2 -16.8 -4.6 -20.2 47.1 87 89 A T H <4 S+ 0 0 95 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.886 114.7 25.7 -60.0 -36.3 -8.0 -18.2 46.9 88 90 A Y H << S+ 0 0 42 -3,-1.5 -2,-0.2 -4,-0.7 -1,-0.2 0.743 133.4 36.2 -97.9 -26.8 -7.2 -17.7 43.2 89 91 A L S >< S- 0 0 20 -4,-2.1 3,-2.0 -5,-0.1 4,-0.4 -0.825 90.6-146.1-126.5 79.3 -5.0 -20.7 42.4 90 92 A P T 3 S+ 0 0 109 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.214 76.1 3.8 -61.4 138.9 -6.5 -23.4 44.6 91 93 A G T 3 S+ 0 0 69 -5,-0.2 -5,-0.1 2,-0.1 -4,-0.1 0.556 93.7 121.4 72.3 7.7 -4.1 -25.9 46.0 92 94 A L < + 0 0 13 -3,-2.0 -1,-0.1 -6,-0.1 4,-0.0 0.950 69.2 34.1 -69.8 -49.9 -1.0 -24.1 44.6 93 95 A L S S- 0 0 8 -4,-0.4 -2,-0.1 5,-0.1 -1,-0.0 -0.727 76.6-124.8-112.0 154.4 0.9 -23.3 47.8 94 96 A P S S+ 0 0 97 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.660 98.1 53.8 -72.7 -14.2 1.3 -25.4 51.0 95 97 A D > - 0 0 56 1,-0.1 3,-1.5 3,-0.0 -9,-0.2 -0.979 64.3-158.8-129.0 119.7 0.1 -22.5 53.2 96 98 A D T 3 S+ 0 0 109 -2,-0.5 -9,-0.1 1,-0.3 -12,-0.1 0.406 89.6 69.3 -77.0 3.5 -3.2 -20.7 52.6 97 99 A R T 3 + 0 0 192 -13,-0.1 2,-0.6 2,-0.1 -1,-0.3 0.447 68.4 107.8 -99.3 -2.1 -2.0 -17.6 54.5 98 100 A I < - 0 0 1 -3,-1.5 -13,-2.8 53,-0.1 -12,-0.5 -0.709 62.0-159.3 -74.2 120.1 0.6 -16.7 51.9 99 101 A T B > -L 84 0E 20 -2,-0.6 4,-2.3 -15,-0.3 -15,-0.2 -0.535 29.7-112.0-103.4 164.6 -1.0 -13.6 50.3 100 102 A V H > S+ 0 0 0 -17,-2.1 4,-2.6 -20,-0.3 -18,-0.2 0.921 118.1 53.0 -59.1 -44.5 -0.6 -11.8 47.0 101 103 A R H > S+ 0 0 36 -20,-2.8 4,-1.2 -18,-0.2 -1,-0.2 0.894 108.4 50.6 -58.2 -42.4 1.0 -8.8 48.8 102 104 A Q H 4>S+ 0 0 27 -21,-0.3 5,-3.0 1,-0.2 6,-0.8 0.914 110.8 48.4 -64.1 -42.5 3.6 -11.1 50.4 103 105 A V H ><5S+ 0 0 1 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.937 110.7 50.8 -60.9 -46.0 4.5 -12.7 47.1 104 106 A M H 3<5S+ 0 0 1 -4,-2.6 177,-2.3 1,-0.3 -1,-0.2 0.719 115.8 41.8 -71.0 -16.8 4.9 -9.4 45.3 105 107 A S T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.209 113.7-112.3-110.0 10.2 7.2 -8.0 48.1 106 108 A H T < 5S+ 0 0 0 -3,-1.4 50,-2.8 -4,-0.3 -3,-0.2 0.837 85.7 117.2 62.7 36.6 9.2 -11.2 48.5 107 109 A R < + 0 0 54 -5,-3.0 45,-2.5 48,-0.2 47,-0.4 0.246 42.6 95.2-114.0 15.1 7.9 -11.9 52.0 108 110 A S S S- 0 0 1 -6,-0.8 41,-0.1 43,-0.2 -5,-0.1 0.673 86.6-126.7 -82.0 -18.9 6.2 -15.2 51.1 109 111 A G + 0 0 2 45,-0.3 39,-2.7 1,-0.3 2,-0.2 0.393 53.6 154.9 82.3 0.1 9.0 -17.6 52.2 110 112 A L - 0 0 1 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.422 45.9-120.4 -69.5 129.2 8.9 -19.3 48.8 111 113 A Y - 0 0 46 34,-0.3 2,-0.9 -2,-0.2 49,-0.1 -0.393 21.7-119.5 -65.3 141.3 12.2 -21.0 48.0 112 114 A D > - 0 0 15 45,-0.2 3,-2.2 1,-0.2 4,-0.3 -0.741 19.3-161.9 -86.8 104.4 14.0 -19.7 44.9 113 115 A Y T >> S+ 0 0 1 -2,-0.9 4,-1.8 1,-0.3 3,-1.1 0.673 83.7 74.1 -58.2 -24.5 14.3 -22.7 42.6 114 116 A T H 3> S+ 0 0 14 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.735 80.8 70.8 -69.1 -13.7 17.0 -20.9 40.6 115 117 A N H <4 S+ 0 0 101 -3,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.848 105.2 41.2 -64.8 -29.7 19.4 -21.5 43.5 116 118 A D H X4 S+ 0 0 80 -3,-1.1 3,-1.2 -4,-0.3 4,-0.3 0.923 115.1 50.2 -76.3 -49.4 19.4 -25.1 42.4 117 119 A M H 3< S+ 0 0 32 -4,-1.8 3,-0.3 1,-0.3 -2,-0.2 0.852 119.4 34.6 -59.1 -39.0 19.5 -24.4 38.7 118 120 A F T 3< S+ 0 0 44 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 -0.003 70.5 118.8-115.2 30.0 22.4 -22.0 38.8 119 121 A A S < S+ 0 0 79 -3,-1.2 2,-0.5 1,-0.2 -1,-0.2 0.896 91.8 36.5 -59.4 -35.4 24.6 -23.4 41.6 120 122 A Q S > S- 0 0 125 -3,-0.3 4,-1.9 -4,-0.3 5,-0.2 -0.984 89.2-146.6-114.7 129.4 27.2 -23.7 38.7 121 123 A T H > S+ 0 0 20 -2,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.951 87.3 29.6 -67.8 -59.1 26.9 -20.8 36.3 122 124 A V H > S+ 0 0 31 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.947 123.0 48.0 -74.5 -45.0 27.7 -22.2 32.8 123 125 A P H > S+ 0 0 67 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.911 112.8 50.8 -59.1 -39.4 26.5 -25.8 33.4 124 126 A G H X S+ 0 0 5 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.909 111.4 47.5 -65.1 -42.8 23.2 -24.4 34.9 125 127 A F H X S+ 0 0 2 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.946 111.1 50.5 -60.9 -43.3 22.8 -22.1 31.8 126 128 A E H < S+ 0 0 136 -4,-2.9 4,-0.4 1,-0.2 -2,-0.2 0.844 110.2 52.7 -64.2 -31.3 23.5 -25.0 29.5 127 129 A S H < S+ 0 0 62 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.905 122.1 25.6 -68.8 -42.1 20.8 -27.0 31.4 128 130 A V H >< S+ 0 0 2 -4,-1.9 3,-2.1 1,-0.1 102,-0.3 0.641 94.5 91.1 -97.5 -18.1 18.0 -24.5 31.2 129 131 A R T 3< S+ 0 0 78 -4,-2.5 99,-2.6 1,-0.3 100,-0.3 0.793 100.2 29.6 -60.0 -32.3 18.7 -22.4 28.1 130 132 A N T 3 S+ 0 0 122 -4,-0.4 2,-0.3 97,-0.2 -1,-0.3 0.104 98.9 108.0-113.1 20.9 16.7 -24.6 25.7 131 133 A K < - 0 0 95 -3,-2.1 2,-0.5 2,-0.0 99,-0.5 -0.757 54.7-149.9-100.9 148.5 14.1 -25.8 28.1 132 134 A V - 0 0 94 -2,-0.3 2,-0.4 98,-0.1 -2,-0.0 -0.973 18.5-172.5-115.4 122.1 10.4 -24.8 28.2 133 135 A F - 0 0 26 -2,-0.5 2,-0.2 97,-0.0 3,-0.0 -0.886 19.4-131.3-107.6 146.9 8.8 -24.9 31.6 134 136 A S > - 0 0 54 -2,-0.4 4,-1.5 1,-0.1 5,-0.2 -0.544 31.8-110.7 -78.4 165.7 5.2 -24.5 32.6 135 137 A Y H > S+ 0 0 19 1,-0.2 4,-2.0 -2,-0.2 3,-0.2 0.933 121.7 52.2 -57.5 -45.8 4.4 -22.1 35.4 136 138 A Q H > S+ 0 0 84 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.872 101.3 60.1 -60.9 -38.0 3.4 -25.1 37.5 137 139 A D H > S+ 0 0 77 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.913 108.3 45.0 -55.7 -45.1 6.7 -26.9 36.8 138 140 A L H X S+ 0 0 0 -4,-1.5 4,-2.0 -3,-0.2 -1,-0.2 0.902 111.0 51.9 -69.2 -40.4 8.6 -24.0 38.4 139 141 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.940 109.3 51.1 -59.3 -44.9 6.3 -23.8 41.4 140 142 A T H X S+ 0 0 62 -4,-2.8 4,-1.1 1,-0.2 -2,-0.2 0.906 106.2 54.7 -61.2 -39.0 6.8 -27.5 42.0 141 143 A L H < S+ 0 0 55 -4,-1.9 3,-0.4 -5,-0.2 4,-0.3 0.920 111.3 45.5 -60.7 -41.6 10.6 -27.1 41.8 142 144 A S H >< S+ 0 0 0 -4,-2.0 3,-2.1 1,-0.2 -31,-0.2 0.928 107.9 56.2 -61.9 -42.8 10.3 -24.5 44.6 143 145 A L H 3< S+ 0 0 55 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.646 86.2 77.8 -77.3 -7.1 8.0 -26.5 46.7 144 146 A K T 3< S+ 0 0 160 -4,-1.1 2,-0.3 -3,-0.4 -1,-0.3 0.757 96.6 59.9 -61.4 -24.2 10.4 -29.4 46.8 145 147 A H S < S- 0 0 62 -3,-2.1 -34,-0.3 -4,-0.3 3,-0.1 -0.760 98.6-109.2-100.1 149.7 12.1 -27.2 49.4 146 148 A G - 0 0 59 -2,-0.3 -1,-0.1 1,-0.1 -35,-0.1 -0.316 45.4 -90.0 -68.9 160.0 10.4 -26.0 52.6 147 149 A V - 0 0 68 1,-0.1 -37,-0.2 -37,-0.1 -1,-0.1 -0.354 32.6-134.2 -62.7 159.4 9.5 -22.4 52.8 148 150 A T S S- 0 0 72 -39,-2.7 2,-0.3 1,-0.2 -1,-0.1 0.578 76.6 -0.4 -94.3 -12.1 12.3 -20.3 54.2 149 151 A N S S- 0 0 30 -40,-0.2 -1,-0.2 -41,-0.1 3,-0.1 -0.951 89.1 -72.2-165.2 168.1 10.3 -18.3 56.7 150 152 A A S > S- 0 0 59 -2,-0.3 3,-2.4 1,-0.2 4,-0.5 -0.317 72.1 -75.0 -66.3 153.9 6.7 -17.7 58.0 151 153 A P T 3 S- 0 0 42 0, 0.0 -43,-0.2 0, 0.0 -1,-0.2 -0.278 117.0 -2.0 -58.0 127.1 4.3 -15.9 55.6 152 154 A G T 3 S+ 0 0 15 -45,-2.5 -44,-0.2 2,-0.2 -2,-0.1 0.276 105.1 109.8 83.4 -10.7 5.1 -12.2 55.6 153 155 A A S < S+ 0 0 71 -3,-2.4 2,-0.4 -46,-0.3 -45,-0.1 0.719 74.1 19.2 -80.2 -25.7 7.9 -12.5 58.1 154 156 A A S S- 0 0 37 -4,-0.5 2,-0.5 -47,-0.4 -45,-0.3 -0.999 70.9-115.8-144.8 142.5 11.1 -12.0 56.3 155 157 A Y + 0 0 53 -2,-0.4 2,-0.3 116,-0.2 -48,-0.2 -0.738 42.0 160.4 -76.3 125.6 12.3 -10.4 53.0 156 158 A S - 0 0 44 -50,-2.8 -47,-0.2 -2,-0.5 -48,-0.2 -0.816 37.9-130.5-149.7 103.5 13.9 -13.1 50.8 157 159 A Y + 0 0 61 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.309 37.3 170.1 -57.0 132.8 14.1 -12.3 47.1 158 160 A S >> - 0 0 1 -55,-0.2 3,-1.4 1,-0.1 4,-0.5 -0.929 39.7-150.1-152.7 124.1 12.7 -15.2 45.1 159 161 A N H >> S+ 0 0 15 -2,-0.3 4,-1.3 1,-0.3 3,-1.1 0.798 95.7 74.5 -57.4 -31.3 11.9 -15.6 41.4 160 162 A T H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.839 86.8 63.1 -51.5 -36.2 9.2 -18.1 42.5 161 163 A N H <> S+ 0 0 1 -3,-1.4 4,-1.6 1,-0.2 -1,-0.3 0.889 105.1 43.4 -57.4 -38.9 7.1 -15.1 43.7 162 164 A F H - 0 0 50 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.377 33.6-114.9 -75.1 159.1 -1.3 -14.9 28.3 177 179 A V H > S+ 0 0 3 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.904 117.3 59.8 -61.4 -36.9 1.1 -12.6 30.1 178 180 A A H > S+ 0 0 31 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.930 106.5 46.0 -54.4 -46.8 2.3 -11.6 26.6 179 181 A T H > S+ 0 0 56 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.916 113.9 48.5 -63.7 -41.4 -1.1 -10.3 25.7 180 182 A E H X S+ 0 0 6 -4,-2.2 4,-2.5 2,-0.2 5,-0.3 0.925 112.3 47.8 -66.6 -45.7 -1.6 -8.5 29.1 181 183 A Y H X>S+ 0 0 0 -4,-3.2 5,-2.7 1,-0.2 4,-1.9 0.928 114.8 47.5 -57.3 -45.8 1.8 -6.8 28.8 182 184 A Q H <>S+ 0 0 81 -4,-2.5 5,-2.9 -5,-0.3 -2,-0.2 0.944 118.6 37.7 -61.0 -50.1 1.1 -5.8 25.3 183 185 A N H <5S+ 0 0 99 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.853 125.4 36.4 -76.2 -34.7 -2.4 -4.4 25.9 184 186 A R H <5S+ 0 0 39 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.668 136.9 1.7 -91.4 -22.8 -1.8 -2.8 29.3 185 187 A I T X5S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 6,-0.2 0.621 121.3 50.6-133.5 -60.7 1.7 -1.5 28.9 186 188 A F T 4XS+ 0 0 3 -5,-2.7 5,-2.7 1,-0.2 4,-0.4 0.931 116.7 38.4 -64.5 -48.0 3.6 -1.9 25.6 187 189 A T T >4 < + 0 0 6 -5,-2.7 3,-2.0 -6,-0.2 -1,-0.2 -0.525 3.5 172.5 -85.7 80.0 7.2 0.7 23.6 192 194 A T T 3 S+ 0 0 83 -2,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.614 74.8 48.3 -70.8 -13.1 8.3 -0.2 20.1 193 195 A D T 3 S+ 0 0 24 -3,-0.1 2,-0.4 48,-0.1 -1,-0.3 0.260 92.5 99.4-105.0 10.4 11.5 -2.0 21.3 194 196 A T < + 0 0 4 -3,-2.0 2,-0.3 46,-0.1 46,-0.2 -0.869 45.1 162.5-114.0 131.7 9.8 -4.0 24.0 195 197 A F B -K 239 0D 55 44,-2.4 44,-2.8 -2,-0.4 2,-0.4 -0.961 34.0-159.1-143.2 154.9 8.8 -7.7 23.6 196 198 A Y + 0 0 25 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.904 28.9 158.0-135.1 103.0 7.8 -10.8 25.5 197 199 A V > - 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