==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PEPTIDE 10-JUL-13 4BXD . COMPND 2 MOLECULE: AMPDH3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR C.ARTOLA-RECOLONS,J.A.HERMOSO . 518 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21424.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 338 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 34 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 152 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.4 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 2 1 1 0 2 0 2 0 3 1 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 4 0 0 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 PARALLEL BRIDGES PER LADDER . 5 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 1 0 0 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 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 M 0 0 203 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-143.3 12.2 6.6 21.9 2 2 A L - 0 0 49 377,-0.1 2,-0.2 320,-0.0 320,-0.1 -0.882 360.0-174.1 -92.7 110.5 8.9 5.9 23.6 3 3 A T - 0 0 119 -2,-0.8 320,-0.5 1,-0.1 2,-0.3 -0.504 29.8-105.1 -86.4 174.8 9.3 5.4 27.4 4 4 A I - 0 0 44 -2,-0.2 2,-0.9 318,-0.1 320,-0.2 -0.698 13.5-128.7-112.4 153.8 6.2 4.3 29.3 5 5 A D B +a 324 0A 23 318,-2.9 320,-1.9 -2,-0.3 4,-0.4 -0.808 35.6 158.1-109.8 98.3 3.8 6.1 31.5 6 6 A Y S S+ 0 0 103 -2,-0.9 -1,-0.2 318,-0.2 318,-0.1 0.400 74.9 50.4 -92.7 -2.0 3.4 4.3 34.7 7 7 A N S S+ 0 0 140 -3,-0.1 -1,-0.2 1,-0.0 3,-0.1 0.508 91.2 68.7-116.3 -12.5 2.2 7.4 36.5 8 8 A S S S+ 0 0 49 1,-0.3 2,-0.4 -3,-0.1 -2,-0.1 0.907 110.4 11.3 -83.4 -40.4 -0.6 8.9 34.5 9 9 A Y - 0 0 57 -4,-0.4 2,-0.4 316,-0.3 -1,-0.3 -0.999 65.4-174.7-140.3 134.2 -3.3 6.4 34.8 10 10 A R - 0 0 106 -2,-0.4 2,-0.3 -3,-0.1 317,-0.1 -0.989 26.2-123.3-136.1 130.3 -3.5 3.4 37.2 11 11 A T + 0 0 11 315,-2.6 285,-0.1 -2,-0.4 284,-0.1 -0.512 35.2 167.8 -71.1 127.8 -6.0 0.7 37.4 12 12 A T + 0 0 85 283,-2.2 3,-0.5 -2,-0.3 -1,-0.2 0.776 64.5 13.8-100.0 -78.1 -7.5 0.6 40.8 13 13 A T S S+ 0 0 104 282,-0.7 2,-1.5 1,-0.2 283,-0.1 0.940 111.1 60.4 -77.3 -52.3 -10.5 -1.5 41.1 14 14 A P S S+ 0 0 1 0, 0.0 320,-0.5 0, 0.0 2,-0.3 -0.127 90.9 76.0 -81.9 42.1 -11.0 -3.8 38.1 15 15 A Y - 0 0 80 -2,-1.5 2,-0.2 -3,-0.5 318,-0.2 -0.899 57.3-161.5-140.6 170.6 -7.8 -5.8 38.2 16 16 A G B -F 332 0B 7 316,-2.8 316,-2.2 -2,-0.3 2,-0.2 -0.722 29.0 -79.5-140.4-174.6 -6.6 -8.7 40.3 17 17 A K - 0 0 64 314,-0.2 314,-0.1 -2,-0.2 118,-0.1 -0.602 33.6-127.7 -91.5 161.2 -3.5 -10.5 41.4 18 18 A R S S+ 0 0 10 312,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.862 90.3 59.2 -77.6 -31.5 -2.0 -13.1 39.2 19 19 A V + 0 0 2 1,-0.1 118,-0.4 -3,-0.0 76,-0.2 -0.716 44.3 157.7-103.6 140.4 -1.9 -15.8 41.8 20 20 A R + 0 0 14 74,-2.1 2,-0.3 -2,-0.3 119,-0.3 0.437 57.5 63.0-142.1 2.5 -4.9 -17.2 43.7 21 21 A F E -g 95 0C 1 73,-1.8 75,-1.6 70,-0.1 2,-0.4 -0.943 52.2-160.9-127.6 154.4 -3.9 -20.7 44.9 22 22 A L E -gh 96 143C 0 120,-2.3 122,-2.6 -2,-0.3 2,-0.3 -0.997 17.5-164.1-130.8 125.0 -1.3 -22.0 47.3 23 23 A V E -gh 97 144C 0 73,-2.4 75,-2.7 -2,-0.4 2,-0.5 -0.860 5.2-150.4-118.6 146.5 -0.4 -25.7 47.0 24 24 A L E +gh 98 145C 1 120,-1.5 122,-2.2 -2,-0.3 2,-0.3 -0.949 18.9 167.3-122.0 129.7 1.4 -28.0 49.4 25 25 A H E -g 99 0C 0 73,-2.5 75,-1.9 -2,-0.5 2,-0.3 -0.952 26.5-138.6-134.6 159.0 3.5 -30.9 48.6 26 26 A Y E -g 100 0C 18 -2,-0.3 75,-0.2 73,-0.2 129,-0.1 -0.798 15.4-142.7-107.0 156.1 5.9 -33.1 50.3 27 27 A T - 0 0 11 73,-1.6 -1,-0.1 -2,-0.3 74,-0.1 0.913 8.3-149.2 -86.6 -49.2 9.0 -34.2 48.5 28 28 A A + 0 0 36 74,-1.1 2,-0.3 1,-0.4 75,-0.2 0.712 69.7 98.3 81.3 17.6 9.5 -37.7 49.6 29 29 A L S S- 0 0 63 1,-0.1 -1,-0.4 73,-0.1 73,-0.3 -0.977 80.8-107.7-137.7 151.7 13.2 -37.0 49.1 30 30 A D > - 0 0 61 -2,-0.3 4,-1.9 -3,-0.1 -1,-0.1 0.184 46.5 -95.2 -66.4-172.5 15.9 -36.1 51.6 31 31 A F H > S+ 0 0 1 2,-0.2 4,-2.8 3,-0.2 5,-0.4 0.989 120.5 49.6 -69.4 -63.4 17.1 -32.5 51.5 32 32 A A H > S+ 0 0 50 1,-0.3 4,-1.6 2,-0.2 -1,-0.1 0.841 119.1 41.2 -49.0 -40.5 20.1 -32.8 49.3 33 33 A A H > S+ 0 0 34 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.960 111.2 57.8 -66.9 -49.8 18.0 -34.6 46.9 34 34 A S H X S+ 0 0 0 -4,-1.9 4,-1.0 1,-0.3 -2,-0.2 0.915 109.1 43.2 -51.5 -48.5 15.1 -32.4 47.4 35 35 A V H >X S+ 0 0 14 -4,-2.8 4,-0.9 1,-0.2 3,-0.6 0.908 111.1 57.3 -64.9 -34.2 17.1 -29.3 46.5 36 36 A K H >X>S+ 0 0 117 -4,-1.6 4,-2.1 -5,-0.4 3,-1.1 0.960 108.5 44.4 -62.2 -46.5 18.6 -31.1 43.6 37 37 A A H 3<5S+ 0 0 32 -4,-2.5 6,-0.9 1,-0.3 -1,-0.3 0.627 115.0 47.5 -75.6 -17.6 15.4 -32.0 42.0 38 38 A L H <<5S+ 0 0 7 -4,-1.0 7,-0.4 -3,-0.6 -1,-0.3 0.428 116.8 39.6-104.5 -2.6 13.8 -28.6 42.4 39 39 A T H <<5S+ 0 0 14 -3,-1.1 229,-2.3 -4,-0.9 230,-0.6 0.628 140.5 3.1-115.4 -24.0 16.6 -26.5 41.2 40 40 A T T <5S+ 0 0 58 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.1 0.392 111.8 88.3-136.1 -8.3 17.8 -28.5 38.3 41 41 A G S - 0 0 12 -2,-1.2 4,-1.4 -3,-0.4 3,-0.5 -0.954 60.9-149.0-120.6 116.0 17.8 -34.5 58.0 55 55 A P H >> S+ 0 0 104 0, 0.0 4,-3.0 0, 0.0 3,-0.5 0.868 101.4 50.8 -54.6 -34.8 21.3 -35.6 57.8 56 56 A S H 3> S+ 0 0 20 1,-0.2 4,-3.5 2,-0.2 5,-0.1 0.902 105.5 56.8 -67.9 -37.0 21.6 -34.2 54.4 57 57 A Y H 34>S+ 0 0 0 -3,-0.5 5,-1.4 1,-0.2 -1,-0.2 0.747 112.9 40.6 -67.5 -19.9 20.2 -30.9 55.5 58 58 A K H X<5S+ 0 0 110 -4,-1.4 3,-3.2 -3,-0.5 -2,-0.2 0.886 111.2 54.6 -92.5 -45.6 22.9 -30.7 58.1 59 59 A A H 3<5S+ 0 0 87 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.945 100.5 63.9 -45.9 -49.0 25.6 -32.0 55.8 60 60 A A T 3<5S- 0 0 46 -4,-3.5 -1,-0.3 -5,-0.2 -2,-0.2 0.650 127.1-103.5 -49.0 -21.2 24.4 -29.2 53.6 61 61 A G T < 5S+ 0 0 63 -3,-3.2 2,-0.2 1,-0.4 -3,-0.2 0.670 83.6 116.6 99.7 21.0 25.6 -26.8 56.3 62 62 A F < + 0 0 29 -5,-1.4 -1,-0.4 -4,-0.2 3,-0.1 -0.694 30.3 171.1-108.4 170.2 22.3 -25.9 57.9 63 63 A K + 0 0 171 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 0.436 57.4 42.0-138.0 -67.1 21.1 -26.6 61.3 64 64 A G S S- 0 0 42 1,-0.2 -1,-0.3 -11,-0.0 2,-0.1 -0.101 100.4 -61.9 -86.4-176.8 17.9 -24.9 62.3 65 65 A Q + 0 0 24 -3,-0.1 2,-0.3 -16,-0.0 -1,-0.2 -0.390 58.2 173.1 -67.3 139.8 14.7 -24.4 60.4 66 66 A R - 0 0 93 -16,-0.2 2,-0.4 -3,-0.1 194,-0.1 -0.863 26.4-141.2-132.4 168.6 15.0 -22.3 57.3 67 67 A I - 0 0 0 192,-0.5 194,-3.4 -2,-0.3 2,-0.4 -0.946 21.3-162.8-130.3 120.9 12.7 -21.4 54.5 68 68 A F E -Ik 48 261C 0 -20,-2.4 -20,-2.7 -2,-0.4 2,-0.5 -0.798 9.1-151.1-102.3 141.4 14.2 -21.4 51.0 69 69 A N E +I 47 0C 1 192,-1.9 196,-0.4 -2,-0.4 -22,-0.2 -0.934 17.9 171.7-107.8 130.2 12.8 -19.7 48.0 70 70 A L S S+ 0 0 1 -24,-2.5 197,-2.9 -2,-0.5 2,-0.4 0.665 72.5 24.5-106.4 -25.6 13.7 -21.3 44.7 71 71 A V S S- 0 0 4 -25,-0.9 -1,-0.4 195,-0.2 6,-0.1 -0.991 88.4-114.5-144.4 128.0 11.5 -19.5 42.3 72 72 A A > - 0 0 26 -2,-0.4 3,-2.1 1,-0.1 -25,-0.0 -0.301 25.6-117.3 -71.3 156.4 10.1 -16.1 43.0 73 73 A E T 3 S+ 0 0 22 1,-0.3 -1,-0.1 -27,-0.1 4,-0.1 0.883 112.9 68.6 -61.1 -37.7 6.4 -15.8 43.4 74 74 A E T 3 S+ 0 0 109 2,-0.1 200,-0.6 199,-0.0 -1,-0.3 0.735 99.7 61.7 -48.9 -24.6 6.3 -13.6 40.4 75 75 A D E < S-L 273 0D 17 -3,-2.1 2,-0.7 198,-0.2 198,-0.3 -0.494 89.0-103.2-110.2 175.7 7.3 -16.6 38.3 76 76 A R E -L 272 0D 0 196,-2.3 196,-2.6 -2,-0.2 2,-0.2 -0.863 32.9-166.7-110.2 111.5 5.8 -20.0 37.5 77 77 A A E -L 271 0D 0 -2,-0.7 2,-1.2 18,-0.3 3,-0.4 -0.622 25.2-119.4 -95.1 154.6 7.4 -22.8 39.2 78 78 A W S S+ 0 0 38 192,-0.8 -34,-3.0 -2,-0.2 439,-0.1 -0.666 74.6 106.3-101.9 85.0 6.7 -26.4 38.1 79 79 A H + 0 0 0 -2,-1.2 435,-1.2 -36,-0.2 -1,-0.2 0.710 65.9 54.4-120.4 -43.7 5.2 -28.0 41.0 80 80 A A S S- 0 0 0 -3,-0.4 434,-0.2 433,-0.2 2,-0.2 0.893 73.9-178.7 -78.8 -45.2 1.5 -28.5 40.5 81 81 A G - 0 0 0 435,-0.3 2,-1.2 2,-0.1 11,-0.6 -0.493 56.5 -0.8 95.6-158.4 1.3 -30.4 37.3 82 82 A V S S+ 0 0 106 432,-0.2 2,-0.2 -2,-0.2 -1,-0.0 -0.668 99.2 137.2 -68.9 98.7 -1.7 -31.6 35.5 83 83 A S - 0 0 17 -2,-1.2 7,-1.0 67,-0.1 2,-0.2 -0.606 35.8-166.7-137.6-172.3 -4.1 -30.2 38.0 84 84 A G B +M 89 0E 0 5,-0.3 124,-1.1 -2,-0.2 2,-0.3 -0.742 10.3 161.4 171.9 145.0 -7.2 -28.4 38.6 85 85 A W B +N 207 0F 2 3,-2.4 122,-0.2 -2,-0.2 3,-0.1 -0.852 65.2 11.1-172.5 125.5 -9.3 -26.5 41.0 86 86 A A S S- 0 0 40 120,-2.5 -1,-0.1 -2,-0.3 121,-0.1 0.998 130.1 -50.2 63.6 60.1 -12.2 -24.1 41.1 87 87 A R S S+ 0 0 244 119,-0.4 2,-0.3 116,-0.2 -1,-0.2 0.666 121.0 106.3 55.0 18.0 -13.0 -24.3 37.5 88 88 A R - 0 0 22 -3,-0.1 -3,-2.4 258,-0.0 2,-0.2 -0.926 47.7-169.0-124.4 155.3 -9.4 -23.7 36.7 89 89 A D B +M 84 0E 63 -2,-0.3 -5,-0.3 -5,-0.3 4,-0.2 -0.642 63.6 46.7-126.6-169.8 -6.7 -26.1 35.4 90 90 A N > - 0 0 25 -7,-1.0 3,-1.5 -2,-0.2 4,-0.3 0.947 65.6-176.9 37.5 64.5 -2.9 -26.0 35.0 91 91 A L G >> + 0 0 0 -10,-0.4 3,-2.6 1,-0.3 4,-0.8 0.807 64.5 85.6 -67.1 -21.7 -2.9 -24.6 38.4 92 92 A N G 34 S+ 0 0 0 -11,-0.6 -1,-0.3 1,-0.3 -15,-0.2 0.660 84.7 58.3 -49.5 -21.3 0.8 -24.3 38.0 93 93 A D G <4 S+ 0 0 11 -3,-1.5 -1,-0.3 -4,-0.2 -2,-0.2 0.737 117.0 27.9 -79.8 -31.1 0.2 -21.0 36.4 94 94 A T T <4 S+ 0 0 3 -3,-2.6 -74,-2.1 -4,-0.3 -73,-1.8 0.180 104.4 96.0-123.5 15.0 -1.7 -19.4 39.2 95 95 A S E < -g 21 0C 0 -4,-0.8 2,-0.5 -76,-0.2 -18,-0.3 -0.735 58.3-147.4-104.4 153.1 -0.2 -21.3 42.2 96 96 A I E -g 22 0C 0 -75,-1.6 -73,-2.4 -2,-0.3 2,-0.4 -0.980 31.9-148.9-104.9 134.8 2.5 -20.6 44.6 97 97 A G E -g 23 0C 0 -2,-0.5 -50,-2.1 -75,-0.2 -51,-0.7 -0.878 13.5-166.4-115.1 136.4 3.9 -24.0 45.4 98 98 A I E -gj 24 47C 0 -75,-2.7 -73,-2.5 -2,-0.4 2,-0.4 -0.974 2.0-163.9-123.7 122.8 5.3 -25.0 48.7 99 99 A E E -gj 25 48C 4 -52,-3.6 -50,-3.3 -2,-0.5 2,-0.4 -0.908 0.3-164.5-114.9 144.4 7.3 -28.1 49.3 100 100 A I E -gj 26 49C 0 -75,-1.9 -73,-1.6 -2,-0.4 2,-0.6 -0.935 28.6-115.4-124.6 127.7 8.1 -29.6 52.6 101 101 A V + 0 0 1 -52,-3.2 2,-0.3 -2,-0.4 -71,-0.1 -0.572 51.9 150.8 -71.7 116.7 10.8 -32.1 53.1 102 102 A N - 0 0 8 -2,-0.6 2,-2.8 -73,-0.3 -74,-1.1 -0.923 47.2-132.4-149.3 127.1 9.1 -35.3 54.2 103 103 A L + 0 0 82 -2,-0.3 -73,-0.1 -75,-0.2 -2,-0.1 -0.224 43.6 164.7 -79.4 59.6 10.2 -38.8 53.6 104 104 A A - 0 0 9 -2,-2.8 2,-0.3 9,-0.1 9,-0.2 -0.208 20.1-146.2 -71.7 170.3 6.9 -40.2 52.4 105 105 A R E -O 112 0G 147 7,-0.8 7,-1.0 4,-0.0 2,-0.5 -0.992 22.0-160.9-151.7 137.0 6.8 -43.6 50.5 106 106 A D E -O 111 0G 96 -2,-0.3 5,-0.2 5,-0.2 -2,-0.0 -0.910 8.6-164.2-120.5 104.5 4.9 -45.6 47.8 107 107 A D S S- 0 0 62 3,-1.2 -1,-0.1 -2,-0.5 4,-0.1 0.577 74.3 -77.0-115.7 56.5 5.5 -49.3 48.2 108 108 A D S S- 0 0 155 2,-0.0 -1,-0.2 -3,-0.0 -2,-0.1 0.532 124.7 -2.2 46.6 24.8 4.3 -49.5 44.8 109 109 A G S S+ 0 0 58 -4,-0.1 2,-0.4 0, 0.0 -3,-0.1 0.323 103.1 88.4-151.3 134.0 2.0 -49.1 46.8 110 110 A V - 0 0 85 2,-0.0 -3,-1.2 -5,-0.0 2,-0.3 -0.991 60.2-127.5-128.3 134.3 1.5 -48.8 50.6 111 111 A F E -O 106 0G 56 -2,-0.4 2,-0.5 -5,-0.2 -5,-0.2 -0.604 21.5-173.7 -90.8 143.4 1.8 -45.3 52.0 112 112 A T E -O 105 0G 64 -7,-1.0 -7,-0.8 -2,-0.3 -2,-0.0 -0.959 6.9-170.7-132.4 107.9 4.0 -44.4 54.9 113 113 A F - 0 0 15 -2,-0.5 -9,-0.1 -9,-0.2 3,-0.1 -0.786 10.6-150.7-110.1 94.4 3.5 -40.8 56.0 114 114 A P - 0 0 45 0, 0.0 46,-0.1 0, 0.0 -10,-0.1 -0.318 29.8 -98.4 -65.5 141.4 6.0 -39.6 58.6 115 115 A D - 0 0 115 1,-0.1 2,-0.4 -13,-0.0 46,-0.1 -0.052 40.9-110.8 -47.8 153.6 5.0 -37.0 61.0 116 116 A Y - 0 0 18 44,-0.5 -1,-0.1 -3,-0.1 -14,-0.1 -0.813 32.1-108.2 -92.7 135.5 6.0 -33.5 60.2 117 117 A E >> - 0 0 44 -2,-0.4 4,-1.6 1,-0.1 3,-0.7 -0.364 25.6-125.9 -58.4 137.5 8.6 -32.0 62.3 118 118 A R H >> S+ 0 0 120 1,-0.3 4,-1.8 2,-0.2 3,-1.2 0.964 109.0 61.1 -47.8 -51.9 7.0 -29.3 64.4 119 119 A S H 3> S+ 0 0 39 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.818 100.1 50.8 -46.8 -44.6 9.5 -26.9 63.1 120 120 A Q H <> S+ 0 0 2 -3,-0.7 4,-2.9 1,-0.2 -1,-0.3 0.925 109.6 53.9 -64.2 -36.4 8.4 -27.3 59.5 121 121 A I H X S+ 0 0 0 -4,-3.5 3,-2.9 1,-0.2 4,-0.7 0.981 111.8 56.0 -60.3 -59.6 1.7 -15.3 51.4 132 132 A L H 3< S+ 0 0 29 -4,-3.0 3,-0.5 1,-0.3 6,-0.3 0.750 100.9 60.4 -47.6 -29.0 -2.0 -15.4 52.0 133 133 A Q T 3< S+ 0 0 145 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.782 107.9 43.1 -74.5 -21.4 -2.0 -11.9 53.2 134 134 A R T <4 S+ 0 0 89 -3,-2.9 -1,-0.2 -4,-0.5 -2,-0.2 0.421 105.2 62.4-106.9 -2.7 -0.7 -10.6 49.9 135 135 A Y >< - 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0 0 10 -2,-0.5 2,-2.4 -73,-0.2 -74,-0.7 -0.841 50.2-134.3-167.0 119.7 -9.9 2.6 17.9 359 103 B L + 0 0 88 -2,-0.3 -73,-0.1 -75,-0.1 -2,-0.1 -0.216 38.6 164.0 -87.1 52.7 -13.5 3.1 17.6 360 104 B A - 0 0 5 -2,-2.4 2,-0.3 9,-0.1 9,-0.2 -0.283 25.4-142.4 -62.4 161.2 -14.5 0.0 15.8 361 105 B R E -S 368 0J 134 7,-1.0 7,-0.9 4,-0.0 2,-0.4 -0.960 27.0-157.8-141.0 144.7 -18.2 -0.6 15.9 362 106 B D E +S 367 0J 87 -2,-0.3 5,-0.2 5,-0.2 4,-0.1 -0.990 15.3 176.2-117.6 120.7 -21.0 -3.2 16.2 363 107 B D E > S-S 366 0J 54 3,-2.5 3,-0.7 -2,-0.4 4,-0.1 -0.391 77.2 -46.8-123.8 51.9 -24.3 -1.9 14.8 364 108 B D T 3 S- 0 0 164 1,-0.3 3,-0.1 2,-0.1 -2,-0.0 0.832 121.8 -47.5 63.1 46.9 -26.6 -5.0 15.2 365 109 B G T 3 S+ 0 0 43 1,-0.2 -1,-0.3 -4,-0.0 2,-0.1 -0.574 109.0 117.8-135.0 53.5 -24.3 -6.3 14.0 366 110 B V E < -S 363 0J 94 -3,-0.7 -3,-2.5 1,-0.1 2,-0.2 -0.467 55.0-137.1 -67.1 153.6 -22.6 -4.7 10.9 367 111 B F E -S 362 0J 54 -5,-0.2 2,-0.2 -2,-0.1 -5,-0.2 -0.618 21.5-169.4-118.0 170.0 -19.1 -3.8 11.7 368 112 B T E -S 361 0J 73 -7,-0.9 -7,-1.0 -2,-0.2 -2,-0.0 -0.678 5.3-172.3-162.2 98.9 -16.8 -0.8 11.1 369 113 B F - 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0 0 25 -4,-1.1 3,-1.4 -3,-0.4 -1,-0.2 -0.941 61.1-169.9-121.5 111.3 8.7 -13.8 28.2 392 136 B P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -116,-0.1 0.649 82.5 57.6 -82.1 -2.2 10.3 -16.7 26.6 393 137 B D T 3 S+ 0 0 43 -118,-0.4 2,-1.3 1,-0.2 -117,-0.1 0.256 77.3 99.6-108.0 9.6 7.3 -18.9 26.4 394 138 B M < + 0 0 9 -3,-1.4 34,-0.2 -6,-0.2 -1,-0.2 -0.564 58.5 177.8 -93.4 64.1 5.5 -16.3 24.4 395 139 B T > - 0 0 69 -2,-1.3 3,-2.9 -119,-0.1 4,-0.3 -0.337 46.8 -87.1 -62.9 156.9 6.2 -18.0 21.1 396 140 B P G > S+ 0 0 42 0, 0.0 33,-1.3 0, 0.0 3,-0.6 0.587 125.1 54.7 -38.3 -34.9 4.8 -16.3 18.0 397 141 B K G 3 S+ 0 0 30 31,-0.2 -55,-0.1 1,-0.2 -2,-0.1 0.533 98.6 65.5 -83.4 -7.7 1.4 -18.0 18.0 398 142 B N G < S+ 0 0 13 -3,-2.9 -120,-2.1 -122,-0.1 2,-1.0 0.476 76.4 88.0 -95.8 -2.1 0.8 -16.8 21.5 399 143 B V E < S+c 278 0A 2 -3,-0.6 30,-0.4 -4,-0.3 -120,-0.2 -0.876 72.2 153.6 -88.6 104.4 0.8 -13.3 20.4 400 144 B V E -c 279 0A 1 -122,-2.3 -120,-0.9 -2,-1.0 2,-0.3 -0.591 42.9-116.9-128.7-173.2 -2.9 -13.3 19.7 401 145 B G E >> -c 280 0A 0 -122,-0.2 3,-2.0 -2,-0.2 4,-1.7 -0.902 31.2-113.2-129.0 152.3 -6.0 -11.2 19.5 402 146 B H H >> S+ 0 0 0 -122,-1.7 4,-3.9 -2,-0.3 3,-0.8 0.973 115.6 64.3 -49.7 -50.1 -9.1 -11.4 21.5 403 147 B S H 34 S+ 0 0 2 9,-3.1 -1,-0.3 -123,-0.3 7,-0.2 0.770 104.2 47.2 -46.2 -27.8 -11.0 -12.5 18.5 404 148 B D H <4 S+ 0 0 1 -3,-2.0 60,-0.5 8,-0.1 3,-0.4 0.884 120.1 35.2 -85.4 -38.5 -8.9 -15.6 18.4 405 149 B I H << S+ 0 0 6 -4,-1.7 2,-0.5 -3,-0.8 -2,-0.2 0.800 124.7 44.5 -84.2 -26.9 -9.2 -16.5 22.0 406 150 B A S X S- 0 0 5 -4,-3.9 4,-1.5 -5,-0.3 3,-0.5 -0.599 91.2-152.8-119.0 70.6 -12.7 -15.2 22.3 407 151 B V T 4 - 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