==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-OCT-04 1XP4 . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE R6; . AUTHOR C.MORLOT,L.PERNOT,A.LE GOUELLEC,A.M.DI GUILMI,T.VERNET, . 1388 14 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 59754.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 889 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 271 19.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 113 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 132 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 310 22.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 0.7 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 5 4 0 0 1 0 2 2 4 0 14 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 0 PARALLEL BRIDGES PER LADDER . 18 7 5 8 7 6 2 2 2 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 . 14 4 1 1 2 2 0 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 25 A F 0 0 105 0, 0.0 2,-0.3 0, 0.0 260,-0.0 0.000 360.0 360.0 360.0 137.6 -15.4 17.7 31.4 2 26 A T - 0 0 104 20,-0.0 2,-0.3 2,-0.0 20,-0.1 -0.991 360.0-127.6-136.4 141.9 -14.8 15.5 28.4 3 27 A I - 0 0 3 -2,-0.3 2,-1.9 2,-0.1 255,-0.1 -0.706 16.6-126.4 -94.8 143.2 -12.5 16.2 25.4 4 28 A A S S+ 0 0 48 -2,-0.3 241,-3.5 249,-0.1 2,-0.3 -0.373 83.0 88.0 -83.2 58.8 -13.7 16.0 21.8 5 29 A A B S-A 244 0A 0 -2,-1.9 239,-0.3 239,-0.3 -2,-0.1 -0.972 80.1-125.1-150.7 152.4 -10.9 13.6 20.9 6 30 A K S S+ 0 0 114 237,-1.9 2,-0.3 -2,-0.3 237,-0.1 0.853 95.2 16.5 -71.6 -33.8 -10.7 9.8 21.0 7 31 A H S S+ 0 0 17 17,-0.1 235,-2.6 -3,-0.1 2,-0.3 -1.000 71.9 147.3-142.7 141.7 -7.5 9.8 23.1 8 32 A A E -BC 22 241A 0 14,-2.0 14,-2.2 -2,-0.3 2,-0.3 -0.982 16.1-177.0-169.1 156.8 -5.8 12.3 25.2 9 33 A I E -BC 21 240A 2 231,-1.5 231,-2.1 -2,-0.3 2,-0.4 -0.967 9.6-158.2-157.7 146.0 -3.6 13.0 28.3 10 34 A A E +BC 20 239A 0 10,-2.5 9,-3.0 -2,-0.3 10,-1.2 -0.992 14.2 179.5-130.2 136.0 -2.3 16.1 30.0 11 35 A V E -BC 18 238A 0 227,-2.5 227,-3.3 -2,-0.4 2,-0.8 -0.979 36.5-112.8-138.6 151.7 0.7 16.3 32.3 12 36 A E E >> -BC 17 237A 18 5,-2.0 4,-2.7 -2,-0.3 5,-0.6 -0.743 37.0-137.2 -80.5 115.4 2.6 18.9 34.3 13 37 A A T 45S+ 0 0 7 223,-1.7 -1,-0.2 -2,-0.8 224,-0.1 0.868 92.3 48.7 -39.9 -60.8 5.9 18.9 32.5 14 38 A N T 45S+ 0 0 86 222,-0.3 -1,-0.2 1,-0.2 223,-0.1 0.894 125.4 23.4 -54.9 -51.1 8.3 19.0 35.4 15 39 A T T 45S- 0 0 19 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.625 93.5-130.8 -94.2 -12.0 6.8 16.3 37.6 16 40 A G T <5 + 0 0 0 -4,-2.7 337,-2.5 1,-0.2 338,-0.2 0.686 47.9 164.0 71.4 16.1 5.1 14.3 34.9 17 41 A K E < -BD 12 352A 4 -5,-0.6 -5,-2.0 335,-0.2 2,-0.5 -0.469 39.7-120.0 -69.7 136.1 1.9 14.3 37.1 18 42 A I E +B 11 0A 1 333,-3.8 330,-0.5 330,-0.2 -7,-0.2 -0.658 35.4 170.6 -82.7 125.2 -1.2 13.4 35.2 19 43 A L E + 0 0 1 -9,-3.0 2,-0.3 -2,-0.5 -8,-0.2 0.706 67.7 5.4-103.4 -28.2 -3.9 16.1 35.2 20 44 A Y E +B 10 0A 23 -10,-1.2 -10,-2.5 328,-0.1 -1,-0.4 -0.981 63.0 174.7-157.4 146.2 -6.3 14.6 32.6 21 45 A E E +B 9 0A 63 -2,-0.3 -12,-0.2 -12,-0.2 2,-0.2 -0.997 13.6 177.9-155.7 152.4 -6.7 11.4 30.6 22 46 A K E S-B 8 0A 60 -14,-2.2 -14,-2.0 -2,-0.3 139,-0.1 -0.770 84.1 -27.2-157.5 106.6 -9.1 9.6 28.3 23 47 A D S S+ 0 0 71 -2,-0.2 138,-0.3 -16,-0.2 3,-0.1 0.954 83.9 158.3 47.6 56.8 -8.2 6.2 26.8 24 48 A A + 0 0 3 1,-0.2 138,-2.7 -17,-0.1 139,-0.4 0.427 57.7 55.8 -91.8 0.2 -4.5 7.2 27.2 25 49 A T S S+ 0 0 8 136,-0.2 -1,-0.2 135,-0.2 135,-0.1 0.620 75.7 98.2-108.3 -16.3 -3.0 3.7 27.2 26 50 A Q S S- 0 0 95 -3,-0.1 135,-0.3 133,-0.1 133,-0.1 -0.612 77.4-123.7 -76.2 117.1 -4.2 2.2 24.0 27 51 A P + 0 0 38 0, 0.0 2,-0.3 0, 0.0 133,-0.3 -0.350 43.9 165.0 -59.6 138.5 -1.4 2.5 21.3 28 52 A V E -G 159 0B 14 131,-1.5 131,-2.5 194,-0.0 194,-0.1 -0.950 44.2 -69.9-149.3 165.9 -2.8 4.3 18.3 29 53 A E E +G 158 0B 38 -2,-0.3 129,-0.2 192,-0.3 190,-0.1 -0.316 39.8 179.8 -58.4 138.7 -1.5 6.0 15.1 30 54 A I > - 0 0 1 127,-0.9 3,-2.3 1,-0.2 4,-0.2 0.327 15.6-164.7-125.1 4.9 0.2 9.3 15.9 31 55 A A G > S- 0 0 2 126,-0.4 3,-2.4 1,-0.3 -1,-0.2 -0.052 71.1 -0.8 43.5-142.4 1.2 10.4 12.4 32 56 A S G > S+ 0 0 14 1,-0.3 3,-1.5 186,-0.2 -1,-0.3 0.472 111.5 86.9 -53.5 -8.1 3.8 13.2 12.3 33 57 A I G X S+ 0 0 4 -3,-2.3 3,-1.9 1,-0.3 4,-0.4 0.776 74.8 79.2 -64.1 -18.6 4.0 13.4 16.1 34 58 A T G X> S+ 0 0 1 -3,-2.4 4,-1.5 1,-0.3 3,-1.3 0.833 71.7 75.5 -53.9 -38.0 6.5 10.7 15.4 35 59 A K H <> S+ 0 0 0 -3,-1.5 4,-2.6 101,-0.5 -1,-0.3 0.572 82.1 69.9 -56.1 -9.2 9.1 13.3 14.5 36 60 A L H <> S+ 0 0 0 -3,-1.9 4,-1.6 2,-0.2 -1,-0.3 0.921 99.7 44.9 -75.7 -44.0 9.5 14.1 18.2 37 61 A I H <> S+ 0 0 2 -3,-1.3 4,-1.3 -4,-0.4 3,-0.4 0.948 115.3 51.3 -62.0 -43.2 11.2 10.8 18.8 38 62 A T H >X S+ 0 0 0 -4,-1.5 4,-1.2 1,-0.2 3,-0.7 0.941 108.1 49.7 -55.2 -53.9 13.2 11.5 15.7 39 63 A V H 3X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.740 103.2 62.4 -60.2 -26.0 14.3 14.9 16.8 40 64 A Y H 3X S+ 0 0 18 -4,-1.6 4,-1.7 -3,-0.4 -1,-0.2 0.882 103.0 48.2 -69.6 -38.4 15.4 13.5 20.2 41 65 A L H S+ 0 0 5 -4,-1.1 6,-1.3 2,-0.2 4,-1.1 0.783 111.5 51.1 -83.8 -30.6 23.9 13.5 18.2 46 70 A L H <5S+ 0 0 34 -4,-1.7 3,-0.2 2,-0.2 -2,-0.2 0.941 112.7 47.0 -68.4 -45.6 24.4 17.3 18.4 47 71 A E H <5S+ 0 0 105 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.918 111.3 49.8 -60.5 -46.1 25.2 16.8 22.1 48 72 A N H <5S- 0 0 122 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.750 111.4-125.1 -65.8 -23.8 27.5 13.9 21.5 49 73 A G T <5S+ 0 0 47 -4,-1.1 -3,-0.2 2,-0.2 -4,-0.1 0.369 76.6 121.1 97.0 -5.7 29.2 16.0 18.8 50 74 A S S - 0 0 68 -2,-0.3 3,-1.7 1,-0.0 32,-0.4 -0.908 34.7-102.1-135.6 163.3 26.7 20.1 14.4 53 77 A L T 3 S+ 0 0 77 -2,-0.3 32,-2.5 1,-0.3 33,-0.4 0.804 121.9 44.6 -56.3 -32.1 24.0 22.7 13.6 54 78 A S T 3 S+ 0 0 86 30,-0.2 -1,-0.3 29,-0.2 850,-0.0 0.394 81.6 129.9 -95.6 4.0 25.8 23.9 10.5 55 79 A T < - 0 0 28 -3,-1.7 29,-1.2 1,-0.1 2,-0.2 -0.398 61.7-122.3 -62.7 123.9 26.7 20.4 9.2 56 80 A P E -I 83 0C 79 0, 0.0 2,-0.5 0, 0.0 27,-0.2 -0.477 26.9-159.5 -67.7 134.3 25.8 20.0 5.5 57 81 A V E -I 82 0C 1 25,-2.6 25,-2.3 -2,-0.2 46,-0.1 -0.973 9.1-136.9-124.6 121.4 23.4 17.1 4.9 58 82 A D E -I 81 0C 93 -2,-0.5 2,-0.6 23,-0.2 23,-0.3 -0.342 11.3-139.9 -70.0 152.7 23.0 15.4 1.5 59 83 A I - 0 0 0 21,-2.2 -1,-0.1 20,-0.1 40,-0.0 -0.848 22.4-152.1-121.3 94.3 19.5 14.5 0.4 60 84 A S > - 0 0 28 -2,-0.6 4,-2.9 4,-0.1 5,-0.2 0.059 31.7 -90.3 -60.8 170.0 19.4 11.1 -1.4 61 85 A D H > S+ 0 0 95 1,-0.2 4,-3.7 2,-0.2 5,-0.4 0.890 121.1 53.2 -46.1 -55.8 17.0 9.9 -4.1 62 86 A Y H > S+ 0 0 28 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.930 117.2 34.9 -50.8 -56.3 14.4 8.4 -1.7 63 87 A P H 4 S+ 0 0 0 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.876 120.0 52.1 -70.2 -33.7 13.9 11.6 0.4 64 88 A Y H >< S+ 0 0 46 -4,-2.9 3,-1.3 1,-0.2 4,-0.3 0.932 111.2 43.6 -68.2 -46.3 14.4 13.8 -2.6 65 89 A Q H >X S+ 0 0 110 -4,-3.7 3,-1.8 1,-0.3 4,-1.2 0.870 99.4 72.7 -66.6 -36.1 11.9 12.1 -4.9 66 90 A L T 3< S+ 0 0 11 -4,-1.7 -1,-0.3 -5,-0.4 6,-0.2 0.652 97.0 53.7 -53.9 -12.6 9.4 11.9 -2.0 67 91 A T T <4 S+ 0 0 29 -3,-1.3 -1,-0.3 -4,-0.3 3,-0.2 0.650 96.6 59.2-101.0 -15.5 9.0 15.7 -2.5 68 92 A T T <4 S+ 0 0 97 -3,-1.8 -2,-0.2 -4,-0.3 -1,-0.1 0.867 128.3 3.5 -80.6 -38.2 8.1 16.0 -6.2 69 93 A N S < S+ 0 0 124 -4,-1.2 2,-0.3 2,-0.0 -1,-0.2 -0.475 95.2 101.7-152.2 79.9 5.0 13.9 -6.0 70 94 A S - 0 0 28 -3,-0.2 2,-3.8 2,-0.2 4,-0.1 -0.872 65.8-133.5-154.2 112.3 4.0 12.6 -2.6 71 95 A E + 0 0 182 -2,-0.3 2,-0.4 2,-0.1 -4,-0.1 -0.449 68.6 127.7 -73.0 71.7 1.2 14.4 -1.0 72 96 A A S S- 0 0 10 -2,-3.8 -2,-0.2 -6,-0.2 2,-0.1 -0.998 77.2 -96.9-129.3 124.7 3.4 14.3 2.1 73 97 A S S S+ 0 0 62 -2,-0.4 24,-1.9 23,-0.1 2,-0.3 -0.244 72.4 133.7 -50.4 113.1 4.0 17.6 3.8 74 98 A N - 0 0 37 22,-0.3 22,-0.1 23,-0.1 -7,-0.0 -0.846 44.5-132.2-148.6-176.4 7.3 18.7 2.4 75 99 A I - 0 0 17 -2,-0.3 23,-0.1 119,-0.0 119,-0.0 -0.964 43.9 -75.9-144.0 154.7 9.1 21.7 0.9 76 100 A P + 0 0 80 0, 0.0 3,-0.1 0, 0.0 -8,-0.0 -0.266 43.6 172.0 -55.1 135.9 11.3 22.2 -2.2 77 101 A X > + 0 0 0 -13,-0.2 3,-2.6 1,-0.1 -18,-0.1 -0.201 20.0 145.8-138.7 41.8 14.8 20.8 -1.6 78 102 A E T 3 + 0 0 110 1,-0.3 -1,-0.1 2,-0.1 -14,-0.0 0.575 68.8 62.8 -59.9 -10.9 16.2 21.1 -5.2 79 103 A A T 3 S- 0 0 66 -3,-0.1 -1,-0.3 -21,-0.0 -20,-0.1 0.543 90.3-151.9 -90.0 -9.2 19.7 21.8 -3.8 80 104 A R < + 0 0 59 -3,-2.6 -21,-2.2 -22,-0.1 2,-0.2 0.677 68.2 80.3 44.6 27.0 19.7 18.3 -2.2 81 105 A N E +I 58 0C 80 -23,-0.3 2,-0.3 -4,-0.0 -23,-0.2 -0.753 54.6 158.5-160.9 108.9 22.1 19.5 0.6 82 106 A Y E -I 57 0C 23 -25,-2.3 -25,-2.6 -2,-0.2 2,-0.1 -0.885 40.2 -90.3-133.5 165.2 21.0 21.4 3.6 83 107 A T E > -I 56 0C 28 -2,-0.3 4,-2.8 -27,-0.2 5,-0.2 -0.323 29.9-123.1 -71.1 149.7 22.1 22.2 7.2 84 108 A V H > S+ 0 0 0 -29,-1.2 4,-3.1 -32,-0.4 5,-0.2 0.949 118.3 48.8 -55.9 -49.6 21.2 20.1 10.2 85 109 A E H > S+ 0 0 99 -32,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.877 109.6 53.3 -58.6 -38.2 19.6 23.2 11.7 86 110 A E H > S+ 0 0 50 -33,-0.4 4,-2.7 2,-0.2 -2,-0.2 0.942 112.7 41.7 -64.7 -46.1 17.8 23.8 8.4 87 111 A L H X S+ 0 0 0 -4,-2.8 4,-3.4 2,-0.2 -2,-0.2 0.898 113.0 54.7 -67.1 -40.2 16.3 20.4 8.3 88 112 A L H X S+ 0 0 2 -4,-3.1 4,-2.5 -5,-0.2 5,-0.3 0.926 111.5 44.3 -58.0 -45.6 15.5 20.5 12.0 89 113 A E H X>S+ 0 0 15 -4,-2.5 4,-2.5 -5,-0.2 5,-0.5 0.938 114.9 48.8 -65.1 -45.7 13.6 23.7 11.5 90 114 A A H X5S+ 0 0 0 -4,-2.7 6,-1.9 -5,-0.2 4,-1.3 0.875 113.2 49.3 -61.6 -38.1 11.9 22.3 8.4 91 115 A T H X5S+ 0 0 0 -4,-3.4 4,-1.0 4,-0.2 -2,-0.2 0.966 118.7 33.7 -66.5 -55.6 11.0 19.1 10.4 92 116 A L H <5S+ 0 0 6 -4,-2.5 105,-0.3 -5,-0.2 -2,-0.2 0.840 126.4 38.3 -73.2 -34.6 9.5 20.7 13.5 93 117 A V H <5S+ 0 0 0 -4,-2.5 104,-0.9 -5,-0.3 105,-0.3 0.888 134.3 17.2 -85.2 -42.0 7.9 23.7 11.9 94 118 A S H < - 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0 0 9 -4,-0.3 2,-0.4 -5,-0.3 -4,-0.3 0.880 37.6-166.5 62.3 38.7 -38.4 9.0 1.3 466 120 B A > - 0 0 2 -6,-2.4 4,-2.0 1,-0.2 -1,-0.2 -0.442 14.2-163.0 -64.2 114.8 -35.7 9.9 -1.2 467 121 B N H > S+ 0 0 8 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.864 90.2 53.1 -66.4 -38.7 -33.4 6.8 -1.6 468 122 B S H > S+ 0 0 10 -25,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.898 108.5 52.0 -63.3 -40.3 -30.6 8.9 -3.3 469 123 B A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.938 108.8 48.3 -62.9 -49.8 -30.7 11.3 -0.4 470 124 B A H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.960 113.3 47.8 -56.4 -53.2 -30.4 8.6 2.3 471 125 B I H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.3 0.913 109.3 52.3 -55.4 -48.1 -27.5 7.0 0.5 472 126 B A H X S+ 0 0 1 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.906 110.8 47.9 -57.8 -41.4 -25.6 10.3 -0.1 473 127 B L H X S+ 0 0 2 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.890 110.8 53.4 -65.5 -36.9 -25.9 11.1 3.6 474 128 B A H X S+ 0 0 0 -4,-2.2 4,-3.0 -5,-0.2 5,-0.4 0.935 110.7 43.7 -63.3 -48.6 -24.7 7.6 4.5 475 129 B E H X S+ 0 0 42 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.883 110.0 57.5 -65.5 -37.7 -21.5 7.8 2.3 476 130 B K H < S+ 0 0 91 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.890 117.2 34.0 -59.0 -38.9 -20.8 11.3 3.6 477 131 B I H < S+ 0 0 43 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.899 132.0 24.8 -85.9 -46.0 -20.8 10.0 7.2 478 132 B A H < S- 0 0 15 -4,-3.0 2,-0.5 2,-0.2 -3,-0.2 0.435 99.5-118.4-101.5 -0.6 -19.3 6.5 7.0 479 133 B G S < S+ 0 0 63 -4,-1.9 2,-0.3 -5,-0.4 -4,-0.2 -0.246 93.4 26.1 92.5 -46.4 -17.3 6.9 3.8 480 134 B S S > S- 0 0 37 -2,-0.5 4,-1.6 -6,-0.2 -2,-0.2 -0.892 83.5-113.2-140.4 167.3 -19.4 4.2 2.1 481 135 B E H > S+ 0 0 16 -2,-0.3 4,-3.0 2,-0.2 5,-0.2 0.942 116.0 58.6 -69.9 -43.8 -22.9 2.8 2.6 482 136 B K H > S+ 0 0 75 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.885 107.0 47.1 -50.1 -44.6 -21.4 -0.5 3.7 483 137 B D H > S+ 0 0 71 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.904 110.7 51.6 -66.3 -39.0 -19.7 1.3 6.6 484 138 B F H X S+ 0 0 0 -4,-1.6 4,-2.9 1,-0.2 -2,-0.2 0.900 107.2 54.1 -63.2 -40.9 -22.8 3.1 7.5 485 139 B V H X S+ 0 0 0 -4,-3.0 4,-2.1 2,-0.2 -1,-0.2 0.915 107.3 49.1 -59.2 -44.6 -24.7 -0.2 7.6 486 140 B D H X S+ 0 0 50 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.891 111.6 52.7 -61.1 -36.7 -22.2 -1.6 10.0 487 141 B X H X S+ 0 0 81 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.920 109.2 45.8 -64.4 -46.7 -22.8 1.6 11.9 488 142 B X H X S+ 0 0 0 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.804 109.7 57.3 -69.4 -24.1 -26.5 1.2 12.0 489 143 B R H X S+ 0 0 85 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.2 0.837 108.0 45.6 -72.1 -35.6 -26.0 -2.5 13.0 490 144 B A H X S+ 0 0 59 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.874 109.7 54.5 -75.0 -38.0 -24.0 -1.5 16.1 491 145 B K H X S+ 0 0 16 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.909 107.6 51.3 -61.9 -40.5 -26.5 1.2 17.0 492 146 B L H ><>S+ 0 0 4 -4,-1.7 5,-1.6 1,-0.2 3,-0.5 0.923 111.5 45.8 -61.9 -45.4 -29.3 -1.4 16.9 493 147 B L H ><5S+ 0 0 110 -4,-1.6 3,-1.5 1,-0.2 -1,-0.2 0.842 107.4 59.6 -65.3 -33.0 -27.4 -3.7 19.2 494 148 B E H 3<5S+ 0 0 130 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.796 103.8 51.5 -65.6 -27.7 -26.6 -0.7 21.4 495 149 B W T <<5S- 0 0 46 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.341 124.3-103.3 -91.6 7.8 -30.4 -0.3 21.9 496 150 B G T < 5S+ 0 0 46 -3,-1.5 2,-0.5 1,-0.3 -3,-0.2 0.260 80.2 134.5 91.5 -14.0 -30.9 -3.9 22.9 497 151 B I < + 0 0 5 -5,-1.6 -1,-0.3 -6,-0.2 -2,-0.2 -0.589 16.0 156.6 -73.0 122.6 -32.2 -4.9 19.5 498 152 B Q + 0 0 166 -2,-0.5 -1,-0.1 -3,-0.1 -5,-0.1 -0.070 56.8 67.8-141.2 38.4 -30.5 -8.1 18.5 499 153 B D S S+ 0 0 58 29,-0.1 2,-0.1 31,-0.0 -2,-0.1 0.172 75.7 116.1-137.6 9.3 -32.9 -9.8 16.0 500 154 B A - 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0 0 22 -6,-0.3 2,-0.5 -5,-0.3 -4,-0.3 0.951 34.7-167.6 50.3 57.9 5.5 -9.2 72.5 1167 120 D A > - 0 0 14 -6,-1.7 4,-1.8 -9,-0.2 -1,-0.2 -0.642 13.6-158.4 -77.2 122.6 8.0 -9.8 75.3 1168 121 D N H > S+ 0 0 37 -2,-0.5 4,-2.4 1,-0.2 5,-0.2 0.869 90.7 55.8 -71.7 -35.6 10.3 -6.8 75.5 1169 122 D S H > S+ 0 0 15 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.899 107.6 50.1 -62.9 -39.7 13.0 -8.8 77.2 1170 123 D A H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.941 110.8 47.4 -63.9 -50.1 13.1 -11.3 74.4 1171 124 D A H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.920 113.3 48.5 -58.3 -46.5 13.4 -8.8 71.6 1172 125 D I H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.888 110.7 52.4 -60.5 -40.9 16.1 -6.9 73.5 1173 126 D A H X S+ 0 0 1 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.926 109.8 47.0 -62.4 -47.0 18.0 -10.2 74.0 1174 127 D L H X S+ 0 0 2 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.867 110.9 55.3 -62.4 -36.6 17.8 -11.2 70.3 1175 128 D A H X S+ 0 0 0 -4,-2.1 4,-3.1 -5,-0.2 5,-0.5 0.955 108.6 44.1 -62.3 -53.4 19.0 -7.6 69.5 1176 129 D E H X S+ 0 0 48 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.824 111.4 56.0 -63.0 -29.6 22.2 -7.7 71.6 1177 130 D K H < S+ 0 0 93 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.878 116.8 35.9 -69.0 -36.4 22.9 -11.2 70.3 1178 131 D I H < S+ 0 0 41 -4,-1.7 -2,-0.2 -3,-0.3 -3,-0.2 0.936 133.9 20.3 -83.3 -51.9 22.8 -10.0 66.8 1179 132 D A H < S- 0 0 21 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.438 99.9-115.6-101.3 -0.3 24.3 -6.5 66.9 1180 133 D G S < S+ 0 0 59 -4,-1.3 2,-0.3 -5,-0.5 -4,-0.2 0.009 93.4 25.9 91.3 -31.2 26.2 -6.8 70.2 1181 134 D S S > S- 0 0 35 -6,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.982 81.6-113.3-159.5 154.4 24.0 -4.1 71.8 1182 135 D E H > S+ 0 0 13 -2,-0.3 4,-3.4 1,-0.2 5,-0.2 0.908 117.4 57.0 -59.5 -39.5 20.5 -2.7 71.3 1183 136 D K H > S+ 0 0 77 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.950 108.5 45.1 -54.7 -53.3 22.1 0.6 70.2 1184 137 D D H > S+ 0 0 77 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.894 113.0 51.2 -57.9 -40.1 23.9 -1.2 67.4 1185 138 D F H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.915 105.5 57.0 -64.1 -41.2 20.8 -3.1 66.5 1186 139 D V H X S+ 0 0 0 -4,-3.4 4,-2.2 1,-0.2 -1,-0.2 0.887 105.0 50.6 -57.3 -40.3 18.9 0.2 66.4 1187 140 D D H X S+ 0 0 53 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.943 108.8 51.5 -63.5 -45.1 21.3 1.5 63.8 1188 141 D X H X S+ 0 0 71 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.891 108.8 52.1 -56.4 -40.0 20.8 -1.7 61.8 1189 142 D X H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.910 106.6 52.9 -62.2 -43.2 17.0 -1.0 62.1 1190 143 D R H X S+ 0 0 89 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.852 108.1 51.3 -61.6 -36.4 17.5 2.5 60.8 1191 144 D A H X S+ 0 0 38 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.960 107.0 52.5 -66.4 -51.2 19.3 1.2 57.8 1192 145 D K H X S+ 0 0 22 -4,-2.2 4,-2.6 1,-0.2 6,-0.2 0.909 106.7 51.6 -50.2 -53.1 16.7 -1.3 56.8 1193 146 D L H <>S+ 0 0 4 -4,-2.0 5,-3.0 1,-0.2 -1,-0.2 0.896 113.1 46.9 -53.9 -41.0 13.8 1.2 56.8 1194 147 D L H ><5S+ 0 0 55 -4,-1.4 3,-1.5 3,-0.2 -1,-0.2 0.902 109.9 52.5 -66.5 -41.9 15.9 3.4 54.5 1195 148 D E H 3<5S+ 0 0 129 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.861 108.3 51.3 -62.7 -35.2 16.7 0.4 52.3 1196 149 D W T 3<5S- 0 0 40 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.468 125.4-106.1 -80.9 -0.6 13.0 -0.2 52.1 1197 150 D G T < 5S+ 0 0 44 -3,-1.5 2,-0.7 1,-0.3 -3,-0.2 0.469 76.0 139.4 91.0 0.5 12.5 3.4 51.1 1198 151 D I < + 0 0 2 -5,-3.0 -1,-0.3 -6,-0.2 -2,-0.2 -0.714 16.9 162.8 -80.3 115.7 11.0 4.4 54.4 1199 152 D Q + 0 0 95 -2,-0.7 -876,-0.2 -3,-0.1 -1,-0.1 0.070 57.4 60.4-127.5 28.8 12.6 7.8 55.2 1200 153 D D S S+ 0 0 18 -878,-0.1 2,-0.1 -7,-0.1 -1,-0.1 0.227 75.2 121.0-135.9 12.4 10.5 9.5 57.8 1201 154 D A - 0 0 31 -11,-0.1 2,-0.4 -3,-0.1 29,-0.2 -0.408 45.8-154.3 -84.7 155.9 10.8 7.0 60.7 1202 155 D T B +C 1229 0b 45 27,-2.9 27,-3.0 -99,-0.1 2,-0.4 -0.992 17.1 174.8-128.5 120.1 12.2 7.5 64.2 1203 156 D V + 0 0 6 -2,-0.4 -13,-0.1 25,-0.2 25,-0.1 -0.942 18.3 154.9-136.0 116.4 13.6 4.5 66.0 1204 157 D V S S+ 0 0 4 -2,-0.4 15,-0.3 1,-0.2 2,-0.3 0.553 70.6 18.6-110.7 -15.8 15.4 4.6 69.4 1205 158 D N - 0 0 0 -19,-0.1 -1,-0.2 13,-0.1 13,-0.1 -0.969 64.1-124.2-150.8 167.6 14.8 1.1 70.7 1206 159 D T S S+ 0 0 0 -2,-0.3 -93,-0.2 1,-0.1 -94,-0.1 0.620 99.9 57.5 -88.9 -14.4 13.8 -2.5 69.5 1207 160 D T S S- 0 0 0 2,-0.1 -97,-0.4 -98,-0.1 -98,-0.1 0.893 96.1-122.1 -86.1 -43.0 10.8 -3.0 71.8 1208 161 D G + 0 0 6 1,-0.4 -101,-0.2 -99,-0.2 -100,-0.1 0.501 68.3 134.4 105.9 10.4 8.4 -0.2 71.0 1209 162 D L - 0 0 24 -103,-0.2 -1,-0.4 -102,-0.1 19,-0.3 -0.441 63.4-102.0 -85.5 164.8 8.5 0.9 74.7 1210 163 D N >> - 0 0 14 -2,-0.1 3,-1.7 17,-0.1 4,-0.7 -0.701 28.9-119.5 -89.7 143.4 8.9 4.5 75.7 1211 164 D N H >> S+ 0 0 0 15,-2.3 3,-0.8 -2,-0.3 4,-0.6 0.784 107.2 72.7 -52.2 -33.4 12.4 5.5 76.9 1212 165 D E H >4 S+ 0 0 139 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.888 98.1 51.9 -49.2 -39.1 11.2 6.5 80.4 1213 166 D T H <4 S+ 0 0 51 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.830 102.3 57.6 -66.2 -35.9 10.8 2.7 81.0 1214 167 D L H X< S- 0 0 3 -3,-0.8 3,-2.9 -4,-0.7 2,-0.4 0.496 86.7-163.3 -76.9 -2.6 14.4 1.9 79.8 1215 168 D G T << S- 0 0 44 -3,-1.0 -1,-0.3 -4,-0.6 3,-0.1 -0.395 72.1 -15.7 57.9-112.2 15.8 4.3 82.5 1216 169 D D T 3 S+ 0 0 140 -2,-0.4 -1,-0.3 1,-0.2 -4,-0.1 0.266 115.5 92.8-107.1 9.2 19.3 4.9 81.3 1217 170 D N < + 0 0 70 -3,-2.9 -1,-0.2 -6,-0.2 2,-0.2 -0.157 65.9 125.6 -91.9 39.2 19.5 2.0 78.8 1218 171 D I S S- 0 0 31 -3,-0.1 -35,-0.1 1,-0.1 -13,-0.1 -0.487 71.9 -80.3 -97.2 168.4 18.4 4.4 76.1 1219 172 D Y > - 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