==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-APR-13 4K91 . COMPND 2 MOLECULE: D-ALA-D-ALA-CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA UCBPP-PA14; . AUTHOR J.SMITH,M.TOTH,S.VAKULENKO,S.MOBASHERY,Y.CHEN . 684 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31452.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 453 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 168 24.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 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 . 42 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 157 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 5 1 0 0 0 0 0 2 4 1 1 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 7 2 4 5 1 5 1 5 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 . 6 1 1 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 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 E 0 0 196 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-126.5 38.7 -1.4 -33.9 2 4 A S + 0 0 93 289,-0.1 2,-0.5 288,-0.0 0, 0.0 -0.424 360.0 164.6 -99.1 55.4 39.0 1.6 -31.5 3 5 A M - 0 0 139 -2,-0.5 3,-0.1 1,-0.1 288,-0.1 -0.636 38.0-116.4 -80.3 123.4 39.7 -0.7 -28.5 4 6 A V - 0 0 26 -2,-0.5 -1,-0.1 286,-0.2 246,-0.0 0.011 43.3 -76.2 -54.0 162.1 41.1 1.3 -25.6 5 7 A P - 0 0 69 0, 0.0 -1,-0.1 0, 0.0 245,-0.0 -0.198 54.6 -98.3 -60.7 152.0 44.7 0.6 -24.3 6 8 A A - 0 0 84 1,-0.1 3,-0.1 -3,-0.1 0, 0.0 -0.284 50.0 -91.4 -66.0 158.8 45.3 -2.5 -22.2 7 9 A P - 0 0 52 0, 0.0 -1,-0.1 0, 0.0 236,-0.1 -0.350 48.2 -92.1 -71.0 152.8 45.3 -2.0 -18.4 8 10 A P - 0 0 36 0, 0.0 2,-0.7 0, 0.0 238,-0.0 -0.353 35.1-126.3 -59.8 145.3 48.6 -1.3 -16.6 9 11 A Q - 0 0 189 -3,-0.1 2,-0.3 2,-0.0 -3,-0.0 -0.879 34.1-151.9 -92.4 118.3 50.4 -4.4 -15.4 10 12 A L - 0 0 15 -2,-0.7 2,-1.7 2,-0.1 5,-0.0 -0.656 21.7-116.8 -98.0 148.7 50.9 -3.7 -11.7 11 13 A A S S+ 0 0 62 -2,-0.3 220,-0.4 224,-0.1 2,-0.3 -0.650 79.8 102.5 -77.9 87.6 53.6 -4.9 -9.4 12 14 A A S S- 0 0 21 -2,-1.7 217,-0.2 218,-0.1 218,-0.2 -0.932 78.6-119.6-170.6 143.6 51.2 -6.8 -7.1 13 15 A K S S- 0 0 114 215,-0.7 2,-0.3 216,-0.4 216,-0.2 0.818 94.2 -10.8 -60.1 -33.8 50.0 -10.3 -6.5 14 16 A S E +A 228 0A 0 214,-1.4 214,-2.9 -3,-0.1 2,-0.3 -0.984 63.6 170.8-161.4 157.6 46.4 -9.4 -7.3 15 17 A Y E -AB 227 29A 8 14,-2.0 14,-3.0 -2,-0.3 2,-0.3 -0.978 10.9-163.2-166.8 162.1 44.1 -6.5 -8.1 16 18 A V E -AB 226 28A 0 210,-1.9 210,-2.8 -2,-0.3 2,-0.5 -0.984 7.7-156.1-150.8 141.1 40.7 -5.5 -9.3 17 19 A L E -AB 225 27A 0 10,-2.5 9,-2.4 -2,-0.3 10,-1.7 -0.995 20.8-178.4-119.6 129.8 39.2 -2.3 -10.5 18 20 A M E -AB 224 25A 6 206,-2.7 206,-2.5 -2,-0.5 7,-0.2 -0.996 26.7-125.8-133.1 133.4 35.4 -2.0 -10.1 19 21 A D E > -A 223 0A 0 5,-2.3 4,-0.8 -2,-0.4 204,-0.2 -0.554 18.9-143.7 -72.3 143.7 33.1 0.7 -11.2 20 22 A G T 4 S+ 0 0 0 202,-3.0 -1,-0.1 -2,-0.2 203,-0.1 0.953 91.5 43.4 -75.8 -54.0 31.0 1.9 -8.2 21 23 A E T 4 S+ 0 0 74 201,-0.3 264,-0.2 1,-0.2 -1,-0.1 0.930 127.2 29.8 -59.2 -49.3 27.6 2.7 -9.9 22 24 A S T 4 S- 0 0 4 2,-0.1 -1,-0.2 262,-0.1 -2,-0.2 0.758 91.7-141.8 -83.0 -29.4 27.5 -0.4 -12.1 23 25 A G < + 0 0 19 -4,-0.8 2,-0.2 1,-0.3 -3,-0.1 0.580 49.5 146.6 74.6 9.8 29.4 -2.7 -9.8 24 26 A Q - 0 0 32 1,-0.1 -5,-2.3 -6,-0.0 2,-0.6 -0.574 55.4-118.6 -79.5 141.6 31.1 -4.2 -12.8 25 27 A V E -B 18 0A 63 -2,-0.2 -7,-0.3 -7,-0.2 3,-0.1 -0.704 31.0-179.2 -74.9 117.0 34.7 -5.5 -12.6 26 28 A L E S+ 0 0 28 -9,-2.4 2,-0.3 -2,-0.6 -8,-0.2 0.836 70.5 14.2 -87.5 -38.1 36.6 -3.4 -15.2 27 29 A V E +B 17 0A 13 -10,-1.7 -10,-2.5 2,-0.0 2,-0.4 -0.997 67.9 179.5-137.4 144.2 40.0 -5.0 -14.6 28 30 A E E +B 16 0A 91 -2,-0.3 2,-0.4 -12,-0.2 -12,-0.2 -0.956 6.1 177.2-150.4 124.9 40.9 -8.1 -12.8 29 31 A N E S-B 15 0A 67 -14,-3.0 -14,-2.0 -2,-0.4 122,-0.1 -0.956 80.9 -22.7-132.9 116.6 44.2 -9.8 -12.2 30 32 A N S > S+ 0 0 63 -2,-0.4 3,-1.1 -16,-0.2 121,-0.3 0.876 88.1 163.9 54.0 37.5 44.4 -13.0 -10.1 31 33 A G T 3 + 0 0 0 1,-0.2 121,-2.2 119,-0.1 122,-0.5 0.644 60.9 44.0 -64.2 -24.6 41.2 -11.8 -8.7 32 34 A D T 3 S+ 0 0 78 118,-0.1 -1,-0.2 119,-0.1 2,-0.1 0.412 78.5 126.6-106.3 2.0 39.9 -14.9 -7.0 33 35 A Q < - 0 0 89 -3,-1.1 2,-0.8 1,-0.1 118,-0.3 -0.375 64.7-121.9 -63.1 135.1 43.1 -16.0 -5.4 34 36 A R + 0 0 133 116,-0.1 116,-0.2 -2,-0.1 -1,-0.1 -0.695 44.8 166.7 -82.7 109.9 42.7 -16.6 -1.7 35 37 A L B -E 149 0B 21 114,-3.2 114,-2.4 -2,-0.8 173,-0.1 -0.881 45.0 -92.1-125.4 154.5 45.2 -14.4 0.1 36 38 A P - 0 0 30 0, 0.0 112,-0.2 0, 0.0 169,-0.1 -0.498 33.1-162.3 -65.9 126.7 45.6 -13.3 3.7 37 39 A P > - 0 0 1 0, 0.0 3,-2.1 0, 0.0 174,-0.1 0.708 13.3-176.6 -85.7 -19.7 43.7 -10.0 4.2 38 40 A A G > S- 0 0 10 103,-0.3 3,-2.3 1,-0.3 4,-0.3 -0.289 75.5 -2.3 55.3-136.6 45.3 -8.7 7.4 39 41 A S G > S+ 0 0 21 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.671 119.2 81.2 -62.3 -12.5 43.6 -5.5 8.5 40 42 A L G X> S+ 0 0 0 -3,-2.1 3,-2.1 1,-0.3 4,-0.6 0.777 77.2 75.0 -59.8 -24.8 41.3 -5.6 5.4 41 43 A T H X> S+ 0 0 0 -3,-2.3 3,-1.7 1,-0.3 4,-1.3 0.885 80.1 71.6 -49.9 -39.6 39.3 -8.1 7.5 42 44 A K H <> S+ 0 0 1 -3,-1.6 4,-2.1 98,-0.4 -1,-0.3 0.634 82.7 68.3 -57.7 -14.5 38.1 -5.0 9.5 43 45 A L H <> S+ 0 0 0 -3,-2.1 4,-1.9 -4,-0.2 -1,-0.3 0.894 103.1 45.6 -70.4 -38.3 36.0 -4.0 6.5 44 46 A M H S+ 0 0 22 -4,-2.9 5,-2.3 -5,-0.2 6,-1.2 0.890 110.5 50.2 -63.7 -38.0 23.1 -4.5 12.8 53 55 A I H ><5S+ 0 0 23 -4,-2.2 3,-1.6 -5,-0.3 -2,-0.2 0.946 110.5 49.5 -63.1 -47.5 22.7 -0.7 13.5 54 56 A E H 3<5S+ 0 0 82 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.854 108.2 52.7 -60.1 -37.4 20.4 -0.4 10.5 55 57 A A T 3<5S- 0 0 54 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.495 113.8-122.0 -77.4 -0.8 18.3 -3.4 11.5 56 58 A G T < 5S+ 0 0 63 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.742 80.2 121.2 66.4 24.1 17.9 -1.6 14.9 57 59 A R S - 0 0 21 -2,-0.3 3,-1.1 -3,-0.1 29,-0.4 -0.864 18.9-124.0-115.1 149.8 22.2 1.3 18.8 60 62 A E T 3 S+ 0 0 58 -2,-0.3 29,-2.6 1,-0.3 30,-0.3 0.718 112.9 44.2 -61.7 -24.2 25.0 3.7 18.2 61 63 A N T 3 S+ 0 0 135 27,-0.2 -1,-0.3 26,-0.2 2,-0.0 0.428 82.3 125.5-102.4 -3.0 24.9 4.9 21.8 62 64 A D < - 0 0 68 -3,-1.1 26,-1.7 1,-0.1 2,-0.4 -0.330 64.1-120.6 -56.8 134.9 24.7 1.5 23.4 63 65 A L E -F 87 0C 96 24,-0.2 2,-0.5 25,-0.1 24,-0.2 -0.682 23.3-157.6 -84.9 129.1 27.4 0.9 25.9 64 66 A V E -F 86 0C 2 22,-3.5 22,-2.8 -2,-0.4 2,-0.5 -0.919 11.2-138.1-108.8 127.5 29.8 -2.0 25.3 65 67 A T E -F 85 0C 90 -2,-0.5 2,-0.6 20,-0.2 20,-0.2 -0.754 21.8-126.9 -86.5 126.6 31.7 -3.5 28.2 66 68 A V - 0 0 3 18,-2.5 17,-2.9 -2,-0.5 18,-0.1 -0.627 24.4-149.1 -79.4 113.5 35.4 -4.2 27.3 67 69 A S > - 0 0 37 -2,-0.6 4,-1.8 15,-0.2 5,-0.1 -0.268 26.0-111.1 -74.0 164.3 36.3 -7.9 28.0 68 70 A E H > S+ 0 0 71 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.845 118.6 58.7 -58.6 -37.3 39.8 -9.1 29.0 69 71 A H H 4 S+ 0 0 89 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.929 106.5 45.6 -64.8 -44.7 40.0 -10.9 25.6 70 72 A A H >4 S+ 0 0 0 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.878 114.0 49.5 -61.8 -40.1 39.5 -7.6 23.7 71 73 A W H 3< S+ 0 0 99 -4,-1.8 346,-0.4 1,-0.2 -2,-0.2 0.807 103.0 62.3 -72.5 -28.5 42.1 -5.8 26.0 72 74 A R T 3< S+ 0 0 138 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.541 79.9 112.3 -73.4 -7.1 44.6 -8.7 25.4 73 75 A T < - 0 0 21 -3,-0.9 344,-0.4 -4,-0.4 2,-0.2 -0.148 53.2-150.6 -60.5 163.2 44.8 -8.0 21.7 74 76 A G + 0 0 20 342,-0.2 342,-0.3 2,-0.1 341,-0.2 -0.545 50.4 43.7-121.0-169.9 48.1 -6.7 20.1 75 77 A G S S+ 0 0 2 340,-1.6 339,-0.1 338,-0.5 369,-0.1 -0.298 106.7 8.3 71.8-157.4 49.1 -4.6 17.1 76 78 A S S S+ 0 0 0 23,-0.1 25,-2.8 24,-0.1 2,-0.3 -0.313 81.4 167.8 -58.4 134.1 47.2 -1.4 16.2 77 79 A R - 0 0 7 23,-0.3 23,-0.1 24,-0.2 -2,-0.0 -0.975 48.4-136.2-153.4 158.9 44.6 -0.5 18.9 78 80 A M - 0 0 0 -2,-0.3 104,-0.2 100,-0.0 -1,-0.1 0.718 47.4-126.9 -87.9 -28.4 42.3 2.1 20.2 79 81 A F + 0 0 27 1,-0.2 2,-0.2 102,-0.1 -8,-0.1 0.865 38.8 176.1 76.9 42.3 43.4 1.6 23.8 80 82 A I - 0 0 1 -10,-0.1 2,-0.3 1,-0.1 -1,-0.2 -0.512 34.5-112.2 -68.6 144.8 40.0 1.0 25.4 81 83 A K > - 0 0 127 -2,-0.2 3,-1.8 1,-0.1 -15,-0.3 -0.630 30.7-102.8 -88.5 140.6 40.4 0.2 29.0 82 84 A V T 3 S+ 0 0 55 -2,-0.3 -15,-0.2 1,-0.3 -14,-0.1 -0.365 105.7 11.2 -60.1 134.3 39.5 -3.3 30.2 83 85 A G T 3 S+ 0 0 52 -17,-2.9 -1,-0.3 1,-0.3 -16,-0.1 0.343 99.3 122.5 82.5 -8.3 36.1 -3.3 32.0 84 86 A S < - 0 0 38 -3,-1.8 -18,-2.5 -18,-0.1 2,-0.5 -0.300 64.5-117.0 -78.0 170.4 35.2 0.2 30.9 85 87 A Q E +F 65 0C 124 -20,-0.2 2,-0.4 -3,-0.1 -20,-0.2 -0.941 33.3 179.9-110.5 131.6 32.1 0.9 28.9 86 88 A V E -F 64 0C 2 -22,-2.8 -22,-3.5 -2,-0.5 2,-0.0 -0.991 27.4-114.1-133.6 141.1 32.5 2.3 25.4 87 89 A S E > -F 63 0C 18 -2,-0.4 4,-2.4 -24,-0.2 -24,-0.2 -0.335 21.8-118.9 -74.5 155.2 29.8 3.2 23.0 88 90 A V H > S+ 0 0 0 -26,-1.7 4,-2.7 -29,-0.4 5,-0.2 0.924 114.8 55.7 -54.9 -46.4 29.2 1.4 19.7 89 91 A S H > S+ 0 0 29 -29,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.939 108.1 46.2 -55.6 -50.8 29.9 4.6 17.8 90 92 A D H > S+ 0 0 50 -30,-0.3 4,-2.2 1,-0.2 3,-0.3 0.941 113.1 49.5 -60.4 -45.4 33.3 5.2 19.4 91 93 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.935 107.6 54.7 -58.8 -42.2 34.4 1.5 18.9 92 94 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.835 107.7 49.6 -60.3 -33.2 33.3 1.7 15.2 93 95 A H H X>S+ 0 0 29 -4,-1.5 4,-2.4 -3,-0.3 5,-0.8 0.866 109.4 52.9 -73.6 -34.7 35.5 4.8 14.8 94 96 A G H X5S+ 0 0 0 -4,-2.2 6,-2.2 3,-0.2 4,-0.6 0.898 113.4 42.5 -65.1 -40.2 38.4 2.9 16.4 95 97 A I H X5S+ 0 0 0 -4,-2.5 4,-1.2 4,-0.3 -2,-0.2 0.974 121.3 39.8 -68.7 -53.0 37.9 -0.0 14.0 96 98 A I H <5S+ 0 0 3 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.945 127.4 27.4 -65.5 -52.1 37.4 2.1 10.9 97 99 A I H <5S+ 0 0 0 -4,-2.4 90,-1.8 -5,-0.2 91,-0.2 0.923 136.0 24.9 -79.5 -45.5 40.0 4.9 11.4 98 100 A Q H < - 0 0 0 -6,-2.2 4,-2.0 -9,-0.2 -23,-0.3 -0.566 20.5-163.5 -74.5 115.9 41.9 -1.0 16.4 101 103 A N H > S+ 0 0 18 -25,-2.8 4,-2.2 -2,-0.5 -24,-0.2 0.861 91.2 51.8 -64.9 -37.6 42.1 -4.8 17.2 102 104 A D H > S+ 0 0 4 -26,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.947 111.6 45.6 -62.0 -50.9 40.8 -4.2 20.7 103 105 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.857 110.2 55.2 -61.7 -40.7 37.7 -2.3 19.4 104 106 A S H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.948 112.0 43.2 -58.1 -48.6 37.2 -5.0 16.7 105 107 A V H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.914 113.3 50.9 -66.0 -39.9 37.1 -7.7 19.3 106 108 A A H X S+ 0 0 1 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.910 113.0 44.5 -67.6 -40.1 34.9 -5.8 21.7 107 109 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.875 111.2 54.3 -72.7 -36.6 32.3 -4.9 19.1 108 110 A A H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.3 5,-0.4 0.959 111.3 45.5 -59.0 -47.2 32.3 -8.4 17.7 109 111 A E H X S+ 0 0 37 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.852 110.9 53.4 -66.8 -32.4 31.6 -9.8 21.2 110 112 A H H < S+ 0 0 72 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.913 114.8 41.2 -66.8 -38.5 28.9 -7.2 21.8 111 113 A I H < S+ 0 0 26 -4,-2.2 -2,-0.2 1,-0.1 -1,-0.2 0.901 134.9 13.7 -75.3 -43.7 27.2 -8.2 18.6 112 114 A A H < S- 0 0 29 -4,-2.8 2,-0.3 -5,-0.2 -3,-0.2 0.372 96.7-114.1-119.3 2.0 27.4 -12.0 18.7 113 115 A G S < S+ 0 0 62 -4,-1.9 2,-0.3 -5,-0.4 -4,-0.2 -0.142 93.3 28.9 92.5 -41.0 28.5 -12.8 22.3 114 116 A S S > S- 0 0 36 -2,-0.3 4,-1.6 -6,-0.3 5,-0.1 -0.965 80.1-115.0-148.7 160.3 31.9 -14.2 21.2 115 117 A E H > S+ 0 0 22 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.810 114.1 56.9 -69.3 -31.0 34.4 -13.7 18.5 116 118 A D H > S+ 0 0 118 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.901 108.9 45.3 -68.2 -39.2 33.9 -17.2 17.2 117 119 A A H > S+ 0 0 31 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.823 110.7 55.1 -72.1 -29.2 30.1 -16.6 16.7 118 120 A F H X S+ 0 0 1 -4,-1.6 4,-2.2 2,-0.2 3,-0.3 0.947 102.7 55.4 -66.9 -45.4 30.9 -13.3 15.1 119 121 A A H X S+ 0 0 6 -4,-2.3 4,-2.1 1,-0.3 17,-0.3 0.846 104.6 55.6 -53.1 -36.0 33.2 -15.0 12.6 120 122 A D H X S+ 0 0 110 -4,-1.1 4,-2.9 2,-0.2 -1,-0.3 0.909 107.0 47.8 -61.2 -44.6 30.1 -17.1 11.8 121 123 A M H X S+ 0 0 51 -4,-1.6 4,-2.5 -3,-0.3 -2,-0.2 0.844 108.7 56.0 -64.7 -32.8 28.2 -14.0 11.0 122 124 A M H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.900 111.8 42.2 -65.5 -40.8 31.1 -12.9 8.9 123 125 A N H X S+ 0 0 22 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.912 114.3 49.7 -72.8 -43.5 30.8 -16.1 6.8 124 126 A T H X S+ 0 0 74 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.921 113.7 47.7 -58.0 -42.8 27.1 -16.0 6.6 125 127 A T H X S+ 0 0 24 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.872 107.0 56.6 -67.3 -37.6 27.4 -12.3 5.6 126 128 A A H >X>S+ 0 0 1 -4,-1.9 5,-2.2 2,-0.2 4,-1.3 0.983 109.5 45.9 -54.4 -59.7 30.1 -13.3 3.0 127 129 A Q H ><5S+ 0 0 131 -4,-2.6 3,-0.8 1,-0.3 -2,-0.2 0.903 110.1 54.0 -45.3 -50.8 27.5 -15.8 1.5 128 130 A K H 3<5S+ 0 0 171 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.755 110.5 46.7 -60.0 -26.4 24.8 -13.1 1.6 129 131 A L H <<5S- 0 0 40 -4,-1.5 -1,-0.3 -3,-1.1 -2,-0.2 0.661 117.1-115.1 -87.1 -18.2 27.1 -10.7 -0.3 130 132 A G T <<5 + 0 0 39 -4,-1.3 2,-0.3 -3,-0.8 -3,-0.2 0.795 50.7 171.5 84.4 34.7 28.0 -13.5 -2.8 131 133 A L < - 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