==== 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 03-MAY-01 1IKG . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.; . AUTHOR M.A.MCDONOUGH,J.W.ANDERSON,N.R.SILVAGGI,R.F.PRATT,J.R.KNOX,J . 345 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12749.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 242 70.1 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 . 61 17.7 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 . 18 5.2 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 . 93 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.9 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 . 2 3 2 1 0 1 1 2 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 . 1 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 0 111 0, 0.0 341,-0.1 0, 0.0 340,-0.0 0.000 360.0 360.0 360.0 147.7 18.1 17.4 40.7 2 4 A P - 0 0 57 0, 0.0 341,-0.2 0, 0.0 3,-0.1 -0.263 360.0 -81.5 -70.6 167.8 21.7 18.2 39.9 3 5 A A - 0 0 75 339,-0.1 341,-0.4 1,-0.1 338,-0.0 -0.465 49.6-105.3 -71.5 138.9 22.9 17.9 36.3 4 6 A P - 0 0 13 0, 0.0 2,-0.8 0, 0.0 336,-0.2 -0.364 32.2-128.6 -60.9 147.5 23.7 14.4 35.1 5 7 A D > + 0 0 12 334,-2.3 4,-2.4 1,-0.2 5,-0.1 -0.842 27.0 179.8-106.6 97.2 27.5 13.9 34.9 6 8 A D H > S+ 0 0 63 -2,-0.8 4,-2.7 1,-0.2 -1,-0.2 0.820 82.5 55.3 -64.9 -35.7 28.4 12.6 31.5 7 9 A T H > S+ 0 0 102 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.900 110.6 46.4 -65.3 -39.3 32.2 12.5 32.2 8 10 A G H > S+ 0 0 13 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.921 112.0 50.8 -67.3 -42.0 31.4 10.3 35.3 9 11 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.929 107.6 53.4 -60.7 -41.8 29.1 8.1 33.2 10 12 A Q H X S+ 0 0 124 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.904 109.7 48.7 -58.9 -42.1 31.9 7.8 30.6 11 13 A A H X S+ 0 0 41 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.867 107.4 54.3 -65.7 -40.0 34.3 6.6 33.3 12 14 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.962 111.6 44.9 -59.2 -50.9 31.8 4.1 34.7 13 15 A L H X S+ 0 0 3 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.934 113.0 50.5 -58.5 -47.9 31.4 2.5 31.3 14 16 A H H X S+ 0 0 108 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.911 110.9 49.6 -57.8 -42.8 35.1 2.5 30.7 15 17 A T H X S+ 0 0 42 -4,-2.9 4,-1.1 2,-0.2 -1,-0.2 0.919 106.8 54.9 -63.0 -42.1 35.7 0.8 34.1 16 18 A A H ><>S+ 0 0 0 -4,-2.5 5,-2.1 1,-0.2 3,-0.8 0.922 108.4 49.3 -59.5 -41.1 33.1 -1.9 33.3 17 19 A L H ><5S+ 0 0 42 -4,-2.2 3,-1.8 1,-0.3 -1,-0.2 0.941 106.8 54.6 -62.9 -44.2 34.9 -2.7 30.1 18 20 A S H 3<5S+ 0 0 95 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.717 108.6 52.5 -60.4 -19.3 38.2 -2.9 32.0 19 21 A Q T <<5S- 0 0 56 -4,-1.1 -1,-0.3 -3,-0.8 310,-0.3 0.433 133.6 -77.7 -99.8 -0.8 36.5 -5.4 34.3 20 22 A G T < 5S+ 0 0 32 -3,-1.8 -3,-0.2 -4,-0.4 -2,-0.1 0.404 84.5 130.8 125.7 -7.2 35.2 -7.9 31.7 21 23 A A < - 0 0 4 -5,-2.1 -1,-0.4 1,-0.2 302,-0.1 -0.706 45.1-153.7 -79.3 123.2 32.1 -6.3 30.1 22 24 A P S S+ 0 0 20 0, 0.0 19,-2.0 0, 0.0 2,-0.3 0.899 80.5 0.1 -61.8 -38.3 32.5 -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 -0.976 64.2-175.8-147.5 157.1 30.2 -3.5 26.1 24 26 A A E +AB 39 321A 0 15,-2.4 15,-2.4 -2,-0.3 2,-0.3 -0.983 8.7 171.1-154.1 147.6 28.3 -1.2 28.3 25 27 A M E -AB 38 320A 0 295,-2.7 295,-2.9 -2,-0.3 2,-0.3 -0.991 11.1-164.1-157.1 160.4 25.9 1.7 27.7 26 28 A V E -AB 37 319A 1 11,-2.6 11,-2.4 -2,-0.3 2,-0.4 -0.997 3.6-162.5-150.6 145.1 23.5 4.1 29.5 27 29 A R E -AB 36 318A 17 291,-2.6 291,-2.3 -2,-0.3 2,-0.4 -0.998 6.5-166.2-130.4 131.7 20.7 6.4 28.5 28 30 A V E -AB 35 317A 1 7,-3.1 7,-2.5 -2,-0.4 2,-0.7 -0.956 8.9-160.5-116.7 136.2 19.4 9.2 30.7 29 31 A D E -AB 34 316A 28 287,-2.9 287,-1.8 -2,-0.4 2,-1.1 -0.928 14.7-171.9-114.5 99.2 16.1 11.0 30.0 30 32 A D E > -AB 33 315A 34 3,-3.1 3,-1.6 -2,-0.7 285,-0.2 -0.719 65.0 -58.5 -99.0 84.3 16.5 14.2 32.0 31 33 A N T 3 S- 0 0 107 283,-2.5 -1,-0.2 -2,-1.1 284,-0.1 0.879 120.2 -30.6 46.9 47.3 13.1 15.9 31.8 32 34 A G T 3 S+ 0 0 75 282,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.337 119.9 101.0 99.7 -10.3 13.2 16.0 28.0 33 35 A T E < -A 30 0A 86 -3,-1.6 -3,-3.1 2,-0.0 2,-0.3 -0.960 63.4-143.3-110.7 124.9 17.0 16.3 27.5 34 36 A I E -A 29 0A 79 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.646 15.0-170.5 -91.2 140.3 18.7 13.0 26.5 35 37 A H E +A 28 0A 31 -7,-2.5 -7,-3.1 -2,-0.3 2,-0.4 -0.996 15.1 173.7-122.9 134.0 22.1 11.8 27.6 36 38 A Q E +A 27 0A 108 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.963 5.3 162.5-148.3 127.8 23.4 8.7 25.9 37 39 A L E +A 26 0A 30 -11,-2.4 -11,-2.6 -2,-0.4 2,-0.3 -0.981 3.6 170.3-142.3 150.0 26.8 7.0 26.0 38 40 A S E -A 25 0A 55 -2,-0.3 2,-0.3 -13,-0.3 -13,-0.2 -0.986 5.8-176.9-154.9 153.3 28.2 3.5 25.1 39 41 A E E +A 24 0A 62 -15,-2.4 -15,-2.4 -2,-0.3 2,-0.2 -0.986 48.6 22.5-150.5 147.2 31.5 1.9 24.8 40 42 A G E S-A 23 0A 25 -2,-0.3 10,-2.1 -17,-0.2 2,-0.3 -0.488 86.8 -42.6 99.4-169.1 32.5 -1.6 23.7 41 43 A V E -H 49 0B 37 -19,-2.0 8,-0.3 8,-0.3 3,-0.2 -0.835 17.3-158.2-115.9 144.4 31.0 -4.2 21.5 42 44 A A E S+ 0 0 0 6,-3.1 167,-2.3 -2,-0.3 2,-0.5 0.812 101.3 27.3 -80.4 -36.0 27.5 -5.7 21.1 43 45 A D E >>S-H 48 0B 24 5,-1.6 4,-2.1 165,-0.2 5,-0.5 -0.961 70.5-165.1-131.0 112.4 29.1 -8.8 19.6 44 46 A R T 45S+ 0 0 133 -2,-0.5 -1,-0.1 -3,-0.2 -2,-0.0 0.658 87.4 51.7 -73.4 -17.2 32.6 -9.6 20.7 45 47 A A T 45S+ 0 0 92 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.848 121.8 29.7 -86.3 -39.2 33.3 -12.1 18.0 46 48 A T T 45S- 0 0 97 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.707 102.6-132.4 -90.1 -22.5 32.3 -9.9 15.1 47 49 A G T <5 + 0 0 41 -4,-2.1 2,-0.2 1,-0.3 -3,-0.2 0.600 42.4 165.3 82.7 10.5 33.3 -6.7 16.9 48 50 A R E < -H 43 0B 84 -5,-0.5 -6,-3.1 -7,-0.1 -5,-1.6 -0.451 41.2-113.1 -61.5 128.3 30.0 -4.9 16.2 49 51 A A E -H 41 0B 63 -8,-0.3 -8,-0.3 -2,-0.2 2,-0.2 -0.274 23.4-119.8 -66.7 144.9 29.9 -1.9 18.5 50 52 A I - 0 0 4 -10,-2.1 2,-0.3 -28,-0.1 -1,-0.1 -0.558 33.5-174.6 -81.3 149.1 27.2 -1.6 21.2 51 53 A T > - 0 0 49 -2,-0.2 3,-1.7 -26,-0.1 -26,-0.1 -0.946 39.8-108.2-140.2 160.9 24.8 1.3 21.1 52 54 A T T 3 S+ 0 0 9 -2,-0.3 190,-0.7 1,-0.3 191,-0.4 0.584 116.5 60.0 -68.5 -7.2 22.1 2.6 23.3 53 55 A T T 3 S+ 0 0 91 188,-0.1 -1,-0.3 189,-0.1 2,-0.2 0.493 77.0 114.1 -96.2 -4.4 19.5 1.5 20.8 54 56 A D < - 0 0 3 -3,-1.7 188,-0.3 153,-0.1 153,-0.3 -0.466 67.5-126.1 -67.2 133.5 20.5 -2.2 21.0 55 57 A R B +i 207 0C 43 151,-2.3 153,-2.4 -2,-0.2 2,-0.3 -0.383 36.0 171.7 -75.8 158.7 17.8 -4.4 22.5 56 58 A F E -J 240 0D 0 184,-2.1 184,-2.2 151,-0.2 2,-0.6 -0.965 40.4 -86.8-159.5 169.4 18.6 -6.7 25.5 57 59 A R E -J 239 0D 4 -2,-0.3 182,-0.2 182,-0.2 243,-0.2 -0.790 33.0-164.1 -88.9 118.2 17.2 -9.0 28.1 58 60 A V > - 0 0 0 180,-1.9 3,-1.5 -2,-0.6 247,-0.1 0.422 14.9-160.9 -85.1 -1.7 16.1 -6.9 31.1 59 61 A G T > + 0 0 2 177,-0.6 3,-2.6 179,-0.4 179,-0.4 -0.248 69.7 2.4 58.0-140.6 15.8 -9.7 33.7 60 62 A S T >> S+ 0 0 14 1,-0.3 3,-1.0 2,-0.2 4,-0.6 0.357 106.8 88.4 -64.6 3.5 13.7 -8.8 36.8 61 63 A V H X> S+ 0 0 0 -3,-1.5 3,-1.4 1,-0.3 4,-1.1 0.819 80.4 71.7 -63.8 -25.4 12.8 -5.4 35.5 62 64 A T H <> S+ 0 0 0 -3,-2.6 4,-2.6 1,-0.3 3,-0.4 0.844 82.9 66.8 -53.7 -36.3 10.2 -7.8 34.1 63 65 A K H <> S+ 0 0 0 -3,-1.0 4,-2.7 172,-0.5 -1,-0.3 0.847 95.4 54.6 -55.6 -37.6 8.8 -8.0 37.7 64 66 A S H S+ 0 0 0 -4,-2.0 5,-2.6 2,-0.2 6,-0.9 0.846 107.8 51.8 -65.0 -30.0 -6.3 -5.9 38.1 74 76 A V H ><5S+ 0 0 24 -4,-1.4 3,-1.8 4,-0.2 -2,-0.2 0.942 108.2 49.7 -70.1 -45.5 -6.6 -4.6 41.7 75 77 A D H 3<5S+ 0 0 63 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.870 109.8 52.8 -58.2 -37.1 -7.9 -1.3 40.4 76 78 A E T 3<5S- 0 0 91 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.508 116.4-117.0 -77.5 -4.5 -10.4 -3.3 38.3 77 79 A G T < 5S+ 0 0 66 -3,-1.8 -3,-0.2 -4,-0.2 -2,-0.1 0.629 86.0 113.5 80.0 13.1 -11.6 -5.2 41.4 78 80 A K S - 0 0 91 -2,-0.3 3,-1.9 1,-0.1 20,-0.3 -0.974 15.8-146.8-115.6 120.5 -7.3 -8.2 46.5 81 83 A L T 3 S+ 0 0 5 -2,-0.5 20,-2.7 1,-0.3 21,-0.3 0.764 98.5 49.6 -59.2 -27.4 -3.7 -7.9 47.6 82 84 A D T 3 S+ 0 0 91 18,-0.2 -1,-0.3 17,-0.1 2,-0.2 0.435 87.4 104.1 -95.7 5.9 -4.4 -9.3 51.0 83 85 A A S < S- 0 0 22 -3,-1.9 17,-2.0 1,-0.1 18,-0.3 -0.498 82.9 -97.3 -79.0 153.6 -6.3 -12.3 49.7 84 86 A S B >> -L 99 0E 22 15,-0.2 3,-0.9 -2,-0.2 4,-0.8 -0.394 20.7-127.6 -69.7 148.3 -4.5 -15.7 49.8 85 87 A V H >> S+ 0 0 0 13,-3.0 4,-2.2 1,-0.2 3,-1.0 0.909 110.3 61.1 -60.4 -41.3 -2.8 -16.9 46.7 86 88 A N H 34 S+ 0 0 25 12,-0.5 -1,-0.2 9,-0.3 5,-0.1 0.703 91.6 67.8 -62.4 -17.4 -4.7 -20.2 47.1 87 89 A T H <4 S+ 0 0 93 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.937 113.8 27.8 -65.2 -44.8 -8.0 -18.3 46.8 88 90 A Y H << S+ 0 0 41 -3,-1.0 -2,-0.2 -4,-0.8 -1,-0.2 0.718 134.0 35.0 -88.6 -25.3 -7.2 -17.6 43.1 89 91 A L S >< S- 0 0 15 -4,-2.2 3,-2.1 -5,-0.1 4,-0.4 -0.706 91.1-144.6-132.1 77.3 -5.0 -20.7 42.5 90 92 A P T 3 S+ 0 0 106 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.097 76.9 0.6 -46.2 133.2 -6.6 -23.4 44.6 91 93 A G T 3 S+ 0 0 71 -5,-0.1 -5,-0.1 2,-0.1 -4,-0.1 0.511 93.1 121.2 65.1 8.2 -4.1 -25.9 46.1 92 94 A L S < S+ 0 0 11 -3,-2.1 -1,-0.1 -6,-0.1 4,-0.1 0.962 70.3 37.4 -68.0 -52.3 -1.1 -24.2 44.6 93 95 A L S S- 0 0 7 -4,-0.4 -2,-0.1 2,-0.1 -1,-0.0 -0.712 74.2-131.1-104.0 153.4 0.8 -23.5 47.9 94 96 A P S S+ 0 0 104 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.710 98.7 61.9 -73.0 -14.1 1.0 -25.6 51.0 95 97 A D > - 0 0 52 1,-0.1 3,-1.5 3,-0.0 -9,-0.3 -0.923 66.3-164.6-115.3 108.2 0.1 -22.5 53.1 96 98 A D T 3 S+ 0 0 82 -2,-0.6 -12,-0.1 1,-0.3 -9,-0.1 0.357 86.2 63.6 -75.7 11.0 -3.3 -21.2 52.4 97 99 A R T 3 + 0 0 176 -13,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.461 68.0 111.6-109.8 -6.3 -2.4 -18.0 54.2 98 100 A I < - 0 0 0 -3,-1.5 -13,-3.0 -14,-0.1 -12,-0.5 -0.600 61.5-149.9 -68.7 124.7 0.4 -16.8 51.9 99 101 A T B > -L 84 0E 17 -2,-0.4 4,-2.1 -15,-0.3 -15,-0.2 -0.476 24.7-112.9 -99.3 166.5 -1.1 -13.7 50.3 100 102 A V H > S+ 0 0 1 -17,-2.0 4,-2.6 -20,-0.3 -18,-0.2 0.900 118.2 53.3 -63.0 -41.0 -0.7 -11.9 46.9 101 103 A R H > S+ 0 0 34 -20,-2.7 4,-1.2 -18,-0.3 -1,-0.2 0.903 108.1 50.6 -61.4 -42.5 0.9 -8.9 48.7 102 104 A Q H 4>S+ 0 0 27 -21,-0.3 5,-3.4 1,-0.2 6,-0.6 0.914 111.4 47.8 -62.8 -41.9 3.5 -11.2 50.4 103 105 A V H ><5S+ 0 0 1 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.928 110.5 51.4 -65.4 -42.5 4.4 -12.8 47.1 104 106 A M H 3<5S+ 0 0 1 -4,-2.6 177,-2.0 1,-0.2 178,-0.2 0.693 116.5 40.5 -69.1 -18.8 4.8 -9.5 45.3 105 107 A S T 3<5S- 0 0 2 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.233 113.6-111.4-113.3 12.3 7.1 -8.1 48.0 106 108 A H T < 5S+ 0 0 0 -3,-1.1 50,-2.8 -4,-0.3 -3,-0.2 0.890 84.9 118.6 59.1 42.0 9.1 -11.3 48.6 107 109 A R < + 0 0 47 -5,-3.4 45,-3.6 48,-0.2 46,-0.4 0.080 43.3 95.1-120.7 24.5 7.7 -11.9 52.0 108 110 A S S S- 0 0 0 -6,-0.6 41,-0.1 43,-0.2 -5,-0.1 0.720 83.8-131.3 -87.0 -24.9 6.2 -15.3 51.2 109 111 A G + 0 0 3 1,-0.3 39,-3.3 47,-0.3 40,-0.3 0.456 50.9 155.0 85.7 -0.9 9.0 -17.5 52.4 110 112 A L - 0 0 3 37,-0.2 -1,-0.3 38,-0.1 51,-0.2 -0.438 47.7-113.7 -65.7 129.2 8.8 -19.5 49.1 111 113 A Y - 0 0 45 -2,-0.2 2,-0.9 31,-0.2 49,-0.1 -0.307 24.9-121.2 -63.2 140.0 12.1 -21.2 48.3 112 114 A D > - 0 0 9 45,-0.2 3,-1.7 1,-0.2 4,-0.4 -0.751 19.4-164.6 -88.8 107.9 14.0 -19.9 45.2 113 115 A Y T >> S+ 0 0 2 -2,-0.9 4,-1.8 1,-0.3 3,-1.2 0.729 82.2 72.7 -63.6 -22.7 14.4 -22.8 42.8 114 116 A T H 3> S+ 0 0 12 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.741 83.6 68.7 -67.4 -18.2 17.0 -20.9 40.8 115 117 A N H <4 S+ 0 0 105 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.841 105.6 42.4 -66.5 -29.6 19.5 -21.4 43.6 116 118 A D H X4 S+ 0 0 77 -3,-1.2 3,-1.0 -4,-0.4 4,-0.2 0.898 114.1 51.3 -78.6 -44.1 19.4 -25.1 42.6 117 119 A M H 3< S+ 0 0 31 -4,-1.8 3,-0.4 1,-0.2 -2,-0.2 0.900 117.6 35.8 -62.5 -41.8 19.5 -24.3 38.9 118 120 A F T 3< + 0 0 44 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.1 -0.075 69.0 121.3-110.0 38.0 22.5 -22.0 39.0 119 121 A A S < S+ 0 0 83 -3,-1.0 2,-0.5 1,-0.3 -1,-0.2 0.863 91.6 35.2 -60.8 -36.7 24.8 -23.5 41.7 120 122 A Q S > S- 0 0 124 -3,-0.4 4,-2.3 -4,-0.2 5,-0.3 -0.988 88.9-145.5-119.2 122.0 27.3 -23.7 38.8 121 123 A T H > S+ 0 0 19 -2,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.924 89.1 29.5 -55.2 -61.4 27.0 -20.8 36.4 122 124 A V H > S+ 0 0 34 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.931 123.1 47.3 -72.7 -45.0 27.8 -22.2 33.0 123 125 A P H > S+ 0 0 65 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.917 113.9 50.6 -61.6 -38.6 26.6 -25.8 33.5 124 126 A G H X S+ 0 0 6 -4,-2.3 4,-1.9 2,-0.2 5,-0.2 0.934 111.3 47.6 -62.2 -45.6 23.4 -24.3 35.1 125 127 A F H X S+ 0 0 2 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.947 111.4 49.7 -60.7 -48.0 22.9 -22.1 32.1 126 128 A E H < S+ 0 0 141 -4,-3.1 4,-0.4 1,-0.2 -1,-0.2 0.846 109.1 56.1 -61.1 -29.2 23.5 -25.0 29.6 127 129 A S H < S+ 0 0 60 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.924 120.8 22.7 -70.8 -41.6 21.0 -27.0 31.6 128 130 A V H >< S+ 0 0 3 -4,-1.9 3,-2.2 -3,-0.2 102,-0.3 0.624 94.0 94.0-101.7 -14.0 18.1 -24.6 31.3 129 131 A R T 3< S+ 0 0 77 -4,-2.6 99,-2.7 1,-0.3 100,-0.3 0.811 98.9 30.8 -52.7 -38.3 18.8 -22.4 28.2 130 132 A N T 3 S+ 0 0 121 -4,-0.4 2,-0.3 97,-0.2 -1,-0.3 0.119 98.6 111.3-107.4 19.8 16.8 -24.5 25.8 131 133 A K < - 0 0 93 -3,-2.2 2,-0.5 2,-0.0 99,-0.5 -0.720 53.4-151.4 -96.4 146.6 14.2 -25.8 28.3 132 134 A V - 0 0 93 -2,-0.3 2,-0.3 98,-0.1 -2,-0.0 -0.970 18.2-174.1-117.1 117.8 10.5 -24.8 28.4 133 135 A F - 0 0 27 -2,-0.5 2,-0.2 4,-0.0 3,-0.0 -0.835 20.5-133.5-109.0 149.8 8.9 -24.9 31.8 134 136 A S > - 0 0 54 -2,-0.3 4,-1.5 1,-0.1 5,-0.1 -0.596 33.7-109.8 -89.3 162.9 5.2 -24.4 32.7 135 137 A Y H > S+ 0 0 19 1,-0.2 4,-2.1 -2,-0.2 5,-0.2 0.907 122.3 53.4 -58.3 -41.7 4.6 -22.0 35.6 136 138 A Q H > S+ 0 0 83 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.883 100.6 59.7 -62.2 -38.4 3.5 -25.1 37.6 137 139 A D H > S+ 0 0 74 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.924 109.1 44.9 -53.0 -46.1 6.8 -26.9 36.8 138 140 A L H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.893 111.6 50.3 -66.7 -44.3 8.7 -24.0 38.5 139 141 A I H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 5,-0.2 0.928 109.5 52.7 -61.1 -44.0 6.4 -23.8 41.5 140 142 A T H X S+ 0 0 55 -4,-3.0 4,-1.1 1,-0.2 -1,-0.2 0.912 105.9 53.6 -59.4 -40.0 6.8 -27.5 42.0 141 143 A L H >< S+ 0 0 48 -4,-1.7 3,-0.5 -5,-0.2 4,-0.3 0.920 112.1 45.5 -59.0 -45.2 10.6 -27.2 41.9 142 144 A S H >< S+ 0 0 1 -4,-2.1 3,-2.1 1,-0.2 -2,-0.2 0.946 108.4 55.2 -61.1 -50.5 10.3 -24.6 44.6 143 145 A L H 3< S+ 0 0 57 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.609 87.8 77.5 -62.6 -15.6 7.8 -26.6 46.8 144 146 A K T << S+ 0 0 147 -4,-1.1 -1,-0.3 -3,-0.5 2,-0.2 0.765 96.2 57.1 -64.5 -24.8 10.2 -29.6 46.8 145 147 A H S < S- 0 0 64 -3,-2.1 -34,-0.2 -4,-0.3 3,-0.1 -0.656 100.6-108.1 -98.6 161.4 12.0 -27.5 49.5 146 148 A G - 0 0 58 -2,-0.2 -35,-0.1 1,-0.1 -1,-0.1 -0.407 46.9 -85.7 -82.1 169.8 10.3 -26.3 52.6 147 149 A V - 0 0 71 -37,-0.1 -37,-0.2 1,-0.1 -1,-0.1 -0.371 35.4-132.4 -66.5 161.8 9.5 -22.6 52.8 148 150 A T S S- 0 0 73 -39,-3.3 2,-0.3 1,-0.2 -38,-0.1 0.623 75.1 -11.5 -93.3 -15.3 12.4 -20.6 54.2 149 151 A N S S- 0 0 46 -40,-0.3 -1,-0.2 -41,-0.1 3,-0.1 -0.960 87.7 -65.0-169.8 172.3 10.5 -18.6 56.8 150 152 A A > - 0 0 63 -2,-0.3 3,-2.0 1,-0.1 4,-0.4 -0.362 64.4 -90.4 -69.4 147.3 7.0 -17.6 58.0 151 153 A P T 3 S+ 0 0 41 0, 0.0 -43,-0.2 0, 0.0 -1,-0.1 -0.308 113.3 13.0 -60.7 142.1 4.8 -15.5 55.7 152 154 A G T 3 S+ 0 0 30 -45,-3.6 -44,-0.1 2,-0.1 3,-0.1 0.370 94.6 121.8 73.7 -4.1 5.2 -11.8 56.2 153 155 A A S < S- 0 0 59 -3,-2.0 2,-0.3 -46,-0.4 -45,-0.1 0.944 80.1 -46.7 -53.4 -62.4 8.3 -12.5 58.3 154 156 A A - 0 0 57 -4,-0.4 2,-0.3 -48,-0.1 -45,-0.2 -0.970 69.3 -68.3-166.4 169.7 10.8 -10.5 56.3 155 157 A Y + 0 0 47 116,-0.4 2,-0.3 -2,-0.3 -48,-0.2 -0.539 48.9 164.9 -72.4 126.9 12.0 -9.9 52.8 156 158 A S - 0 0 46 -50,-2.8 -47,-0.3 -2,-0.3 -48,-0.2 -0.879 37.1-122.9-142.8 109.5 13.8 -12.9 51.1 157 159 A Y + 0 0 69 -2,-0.3 2,-0.3 -50,-0.1 -45,-0.2 -0.236 38.9 164.9 -55.3 133.2 14.2 -12.7 47.4 158 160 A S >> - 0 0 0 -55,-0.1 3,-1.6 1,-0.1 4,-0.5 -0.874 35.9-153.8-154.4 119.2 12.7 -15.6 45.4 159 161 A N H >> S+ 0 0 12 -2,-0.3 4,-1.0 1,-0.3 3,-0.8 0.803 95.1 74.3 -58.7 -29.3 12.0 -15.8 41.7 160 162 A T H >> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 3,-0.7 0.863 86.3 64.7 -51.5 -37.4 9.2 -18.3 42.6 161 163 A N H <> S+ 0 0 0 -3,-1.6 4,-1.7 1,-0.3 -1,-0.2 0.905 105.9 39.9 -56.8 -43.6 7.2 -15.3 43.8 162 164 A F H - 0 0 48 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.398 33.6-115.7 -77.6 159.8 -1.2 -15.0 28.3 177 179 A V H > S+ 0 0 3 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.879 117.5 59.8 -63.6 -34.5 1.2 -12.7 30.1 178 180 A A H > S+ 0 0 33 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.927 106.8 45.7 -56.3 -45.1 2.5 -11.6 26.7 179 181 A T H > S+ 0 0 57 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.904 113.9 48.4 -65.0 -44.4 -1.0 -10.4 25.8 180 182 A E H X S+ 0 0 8 -4,-2.0 4,-2.7 2,-0.2 5,-0.4 0.911 111.9 48.2 -65.0 -44.0 -1.5 -8.6 29.1 181 183 A Y H X>S+ 0 0 0 -4,-3.0 5,-2.7 1,-0.2 4,-2.1 0.922 115.0 47.6 -61.7 -43.2 1.9 -6.8 28.9 182 184 A Q H <>S+ 0 0 78 -4,-2.2 5,-2.8 -5,-0.3 -2,-0.2 0.960 118.0 38.2 -62.8 -52.1 1.1 -5.8 25.3 183 185 A N H <5S+ 0 0 97 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.889 125.5 36.3 -68.8 -39.6 -2.4 -4.5 25.9 184 186 A R H <5S+ 0 0 38 -4,-2.7 -1,-0.2 -5,-0.2 -3,-0.2 0.718 137.2 0.9 -89.1 -22.9 -1.8 -2.9 29.3 185 187 A I T X5S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.4 6,-0.2 0.656 120.1 52.3-130.8 -56.8 1.7 -1.5 28.9 186 188 A F T 4XS+ 0 0 2 -5,-2.7 5,-2.7 1,-0.2 4,-0.4 0.919 117.1 37.2 -58.6 -49.9 3.6 -2.0 25.6 187 189 A T T >4 < + 0 0 7 -5,-2.7 3,-1.6 -6,-0.2 -1,-0.2 -0.605 2.2 174.0 -85.3 82.2 7.2 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 0.581 74.4 49.3 -69.2 -13.7 8.3 -0.4 20.2 193 195 A D T 3 S+ 0 0 26 -3,-0.1 2,-0.5 -7,-0.1 -1,-0.3 0.289 92.7 98.4-105.9 8.0 11.5 -2.1 21.3 194 196 A T < + 0 0 3 -3,-1.6 2,-0.3 46,-0.1 46,-0.2 -0.842 45.0 158.5-105.5 129.9 9.8 -4.1 24.1 195 197 A F B -K 239 0D 53 44,-2.3 44,-2.7 -2,-0.5 2,-0.4 -0.943 33.5-157.3-142.9 162.8 8.7 -7.7 23.7 196 198 A Y + 0 0 21 -2,-0.3 42,-0.1 42,-0.2 -14,-0.1 -0.903 27.6 159.5-140.9 103.8 7.9 -10.9 25.6 197 199 A V > - 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