==== 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 12-JUL-13 4BXJ . COMPND 2 MOLECULE: AMPDH3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR C.CARRASCO-LOPEZ,J.A.HERMOSO . 509 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22278.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 316 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 5.5 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 . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 31 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 3 0 0 1 1 2 0 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 . 1 6 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 . 5 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 0 211 0, 0.0 2,-0.2 0, 0.0 377,-0.1 0.000 360.0 360.0 360.0 69.7 90.1 107.8 183.6 2 2 A L - 0 0 46 376,-0.0 2,-0.4 319,-0.0 319,-0.1 -0.489 360.0-143.2 -74.3 150.7 93.1 108.1 181.4 3 3 A T - 0 0 119 -2,-0.2 319,-0.6 319,-0.0 2,-0.2 -0.885 29.5-104.7-108.3 149.3 92.8 107.5 177.7 4 4 A I E -a 322 0A 26 -2,-0.4 2,-0.8 317,-0.1 319,-0.2 -0.517 26.3-131.6 -76.1 142.4 95.7 105.8 175.9 5 5 A D E +a 323 0A 15 317,-3.1 319,-3.0 -2,-0.2 4,-0.2 -0.854 35.6 162.1 -98.1 106.5 98.0 108.0 173.7 6 6 A Y S S+ 0 0 114 -2,-0.8 -1,-0.1 317,-0.2 317,-0.1 0.290 70.8 52.6-102.8 6.8 98.5 106.4 170.4 7 7 A N S S+ 0 0 148 3,-0.0 3,-0.1 1,-0.0 -1,-0.1 0.707 88.3 67.9-116.2 -27.8 99.7 109.5 168.7 8 8 A S S S+ 0 0 51 1,-0.2 2,-0.3 316,-0.0 -2,-0.1 0.876 111.0 12.2 -69.8 -38.5 102.6 111.1 170.6 9 9 A Y - 0 0 62 315,-0.3 2,-0.4 -4,-0.2 -1,-0.2 -0.998 60.0-174.6-145.2 141.7 105.2 108.4 170.0 10 10 A R - 0 0 106 -2,-0.3 316,-0.2 -3,-0.1 315,-0.1 -0.966 27.0-123.9-143.0 122.3 105.5 105.4 167.7 11 11 A T + 0 0 11 314,-2.0 284,-0.2 -2,-0.4 283,-0.1 -0.374 33.4 169.6 -63.1 138.3 108.2 102.8 167.6 12 12 A T + 0 0 87 282,-2.4 3,-0.3 -2,-0.1 283,-0.2 0.689 64.9 21.7-112.1 -74.2 109.9 102.5 164.2 13 13 A T S S+ 0 0 103 281,-0.7 2,-2.2 1,-0.2 282,-0.1 0.984 111.1 57.7 -69.9 -62.1 113.0 100.3 164.2 14 14 A P S S+ 0 0 0 0, 0.0 319,-0.9 0, 0.0 2,-0.3 -0.323 93.3 70.1 -80.1 63.8 113.0 98.0 167.2 15 15 A Y E +F 332 0B 79 -2,-2.2 317,-0.2 -3,-0.3 2,-0.2 -0.973 48.5 170.3-161.3 166.5 109.8 96.0 166.8 16 16 A G E -F 331 0B 10 315,-2.8 315,-2.0 -2,-0.3 2,-0.3 -0.663 38.2 -60.7-151.4-155.3 108.2 93.4 164.5 17 17 A K E -F 330 0B 66 313,-0.2 313,-0.2 -2,-0.2 117,-0.0 -0.750 31.0-134.5-102.7 153.6 105.3 91.0 163.9 18 18 A R S S+ 0 0 7 311,-0.6 2,-0.4 -2,-0.3 -1,-0.1 0.818 90.0 72.2 -76.6 -24.7 104.3 88.1 166.3 19 19 A V + 0 0 7 1,-0.1 117,-0.3 -3,-0.0 76,-0.2 -0.757 40.6 145.2 -96.0 129.7 104.0 85.8 163.3 20 20 A R + 0 0 29 74,-2.4 2,-0.3 -2,-0.4 118,-0.2 0.312 55.7 72.7-138.6 3.9 107.0 84.5 161.3 21 21 A F E -g 95 0C 0 73,-1.5 75,-1.8 70,-0.1 2,-0.4 -0.944 52.3-161.6-126.6 147.3 105.9 81.0 160.2 22 22 A L E -gh 96 142C 0 119,-2.5 121,-2.5 -2,-0.3 2,-0.5 -0.987 14.3-165.2-126.8 120.3 103.5 79.5 157.7 23 23 A V E -gh 97 143C 0 73,-2.5 75,-2.9 -2,-0.4 2,-0.4 -0.917 5.6-152.9-115.2 129.4 102.4 75.9 158.2 24 24 A L E +gh 98 144C 1 119,-2.0 121,-2.1 -2,-0.5 2,-0.3 -0.853 19.1 173.2-101.7 132.9 100.7 73.7 155.6 25 25 A H E -g 99 0C 2 73,-2.8 75,-2.2 -2,-0.4 2,-0.3 -0.897 26.1-135.8-128.1 157.1 98.4 70.8 156.5 26 26 A Y E -g 100 0C 27 -2,-0.3 75,-0.2 73,-0.2 128,-0.1 -0.889 14.8-141.2-106.8 153.8 96.1 68.4 154.8 27 27 A T - 0 0 16 73,-1.9 74,-0.1 -2,-0.3 76,-0.1 0.803 12.0-152.0 -80.5 -31.9 92.7 67.7 156.4 28 28 A A S S+ 0 0 46 74,-1.6 2,-0.3 72,-0.3 75,-0.2 0.709 72.1 79.7 61.2 24.0 92.5 63.9 155.7 29 29 A L S S- 0 0 81 73,-0.3 73,-0.4 1,-0.0 -1,-0.2 -0.951 88.1 -96.2-151.5 158.9 88.7 64.4 155.8 30 30 A D > - 0 0 58 -2,-0.3 4,-2.5 -3,-0.1 5,-0.2 -0.208 47.9 -92.4 -76.1 179.1 86.1 65.7 153.3 31 31 A F H > S+ 0 0 1 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.916 123.3 49.7 -58.2 -49.9 84.8 69.3 153.4 32 32 A A H > S+ 0 0 49 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.890 115.4 43.8 -60.2 -39.1 81.8 68.7 155.6 33 33 A A H > S+ 0 0 33 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.873 113.6 52.0 -74.1 -34.3 83.9 66.9 158.2 34 34 A S H X S+ 0 0 1 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.948 108.3 47.5 -66.8 -49.7 86.8 69.4 158.0 35 35 A V H X S+ 0 0 11 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.836 115.1 47.9 -66.1 -29.5 84.7 72.6 158.5 36 36 A K H >X>S+ 0 0 137 -4,-1.1 4,-2.5 -5,-0.3 3,-0.6 0.942 114.3 44.8 -73.1 -45.5 83.1 70.9 161.4 37 37 A A H 3<5S+ 0 0 38 -4,-2.5 6,-0.9 1,-0.2 4,-0.5 0.798 115.9 46.3 -70.6 -29.8 86.3 69.7 163.0 38 38 A L H 3<5S+ 0 0 11 -4,-2.6 7,-0.4 -5,-0.2 -1,-0.2 0.547 119.6 38.8 -91.8 -7.6 88.2 72.9 162.5 39 39 A T H <<5S+ 0 0 13 -4,-0.6 228,-2.9 -3,-0.6 229,-0.5 0.754 136.0 10.6-109.6 -34.8 85.4 75.2 163.8 40 40 A T T <5S+ 0 0 73 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.414 113.9 80.3-122.1 0.6 83.9 73.3 166.8 41 41 A G S - 0 0 13 -2,-1.7 4,-2.4 1,-0.1 3,-0.4 -0.949 62.9-147.2-149.5 120.0 83.9 67.0 146.7 55 55 A P H > S+ 0 0 107 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.850 103.0 57.3 -56.6 -37.6 80.2 66.1 147.2 56 56 A S H > S+ 0 0 19 2,-0.2 4,-1.1 1,-0.2 -3,-0.0 0.887 110.2 45.9 -54.8 -43.7 80.5 67.5 150.8 57 57 A Y H >>>S+ 0 0 0 -3,-0.4 5,-1.6 -6,-0.2 3,-0.7 0.965 114.3 43.0 -68.6 -56.8 81.5 70.8 149.3 58 58 A K H ><5S+ 0 0 116 -4,-2.4 3,-1.6 1,-0.3 -2,-0.2 0.905 113.4 55.0 -57.1 -41.1 78.9 71.0 146.6 59 59 A A H 3<5S+ 0 0 87 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.792 99.5 61.1 -63.4 -28.3 76.3 69.9 149.0 60 60 A A H <<5S- 0 0 49 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.637 130.7 -90.4 -74.5 -13.3 77.3 72.7 151.4 61 61 A G T <<5S+ 0 0 65 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.288 88.9 115.2 124.6 -5.7 76.3 75.2 148.7 62 62 A F < + 0 0 26 -5,-1.6 -1,-0.3 1,-0.1 3,-0.1 -0.440 25.6 160.6-102.6 165.1 79.5 75.7 146.9 63 63 A K + 0 0 174 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 0.328 60.0 53.5-138.9 -70.8 80.9 75.1 143.4 64 64 A G S S- 0 0 50 1,-0.1 -1,-0.3 -6,-0.0 2,-0.1 -0.073 95.3 -79.3 -67.3 170.6 84.0 77.0 142.4 65 65 A Q + 0 0 29 -3,-0.1 2,-0.3 -16,-0.0 -1,-0.1 -0.453 57.7 165.6 -66.9 139.1 87.2 77.2 144.3 66 66 A R - 0 0 90 -16,-0.2 2,-0.4 -2,-0.1 193,-0.1 -0.939 32.7-123.7-145.8 177.5 87.4 79.5 147.3 67 67 A I E - k 0 259C 0 191,-0.5 193,-3.6 -2,-0.3 2,-0.5 -0.987 22.5-155.3-126.6 123.1 89.4 80.3 150.4 68 68 A F E -Ik 48 260C 0 -20,-2.5 -20,-2.2 -2,-0.4 2,-0.5 -0.832 5.5-151.8-102.3 130.6 87.9 80.3 153.9 69 69 A N E +I 47 0C 3 191,-3.1 195,-0.4 -2,-0.5 -22,-0.2 -0.855 22.3 165.4 -93.1 131.0 89.1 82.2 156.9 70 70 A L + 0 0 3 -24,-2.7 196,-2.2 -2,-0.5 2,-0.4 0.672 69.2 26.2-112.5 -35.0 88.2 80.5 160.2 71 71 A V S S- 0 0 4 -25,-1.1 -1,-0.4 -26,-0.2 6,-0.1 -0.999 88.5-110.2-132.5 133.6 90.5 82.3 162.6 72 72 A A > - 0 0 33 -2,-0.4 3,-1.7 1,-0.1 -25,-0.0 -0.361 31.0-117.6 -60.5 144.2 91.8 85.9 162.2 73 73 A E T 3 S+ 0 0 22 1,-0.3 4,-0.1 -27,-0.1 -1,-0.1 0.861 113.9 58.5 -53.1 -41.2 95.5 85.9 161.5 74 74 A E T 3 S+ 0 0 104 2,-0.1 199,-0.5 22,-0.0 -1,-0.3 0.733 98.8 75.6 -65.1 -21.1 96.1 87.9 164.8 75 75 A D E < S-L 272 0D 20 -3,-1.7 2,-0.7 197,-0.1 197,-0.2 -0.299 89.8-103.9 -87.4 175.9 94.5 85.1 166.8 76 76 A R E -L 271 0D 24 195,-2.3 195,-2.1 -2,-0.1 2,-0.2 -0.867 31.6-164.6-104.8 110.1 96.0 81.7 167.7 77 77 A A E -L 270 0D 0 -2,-0.7 2,-0.9 18,-0.3 3,-0.3 -0.588 24.2-122.1 -89.7 161.1 94.6 78.7 165.8 78 78 A W S S+ 0 0 95 191,-0.7 -34,-1.8 -2,-0.2 -1,-0.0 -0.669 74.0 105.0-107.9 81.8 95.2 75.2 167.1 79 79 A H + 0 0 14 -2,-0.9 -1,-0.2 -36,-0.2 -34,-0.1 0.671 65.0 55.6-133.3 -33.4 97.0 73.5 164.3 80 80 A A S S+ 0 0 0 -3,-0.3 11,-0.1 1,-0.1 -2,-0.1 0.868 71.6 178.6 -77.1 -40.4 100.8 73.0 165.0 81 81 A G + 0 0 32 9,-0.1 2,-0.4 2,-0.1 11,-0.4 -0.312 64.0 1.4 65.5-157.1 100.5 71.1 168.3 82 82 A V S S+ 0 0 124 8,-0.1 2,-0.3 9,-0.1 7,-0.0 -0.485 99.9 139.5 -60.4 116.7 103.7 70.1 169.9 83 83 A S - 0 0 14 -2,-0.4 7,-1.6 66,-0.1 2,-0.3 -0.950 35.2-164.7-159.9 167.9 106.2 71.5 167.4 84 84 A G E +M 89 0E 4 64,-1.3 123,-0.6 -2,-0.3 2,-0.3 -0.940 12.1 159.3-167.6 139.4 109.4 73.3 166.7 85 85 A W E > +MN 88 206E 2 3,-1.4 3,-2.1 -2,-0.3 121,-0.2 -0.938 66.6 7.3-161.5 141.1 111.3 75.2 164.0 86 86 A A T 3 S- 0 0 39 119,-1.8 120,-0.1 -2,-0.3 3,-0.1 0.906 128.7 -53.9 55.7 49.2 114.1 77.7 163.8 87 87 A R T 3 S+ 0 0 249 118,-0.4 -1,-0.3 1,-0.2 2,-0.2 0.531 120.3 104.8 61.4 6.2 115.0 77.5 167.4 88 88 A R E < -M 85 0E 37 -3,-2.1 -3,-1.4 6,-0.0 2,-0.3 -0.673 49.2-168.9-106.2 170.1 111.4 78.3 168.3 89 89 A D E +M 84 0E 55 -5,-0.2 -5,-0.2 -2,-0.2 4,-0.1 -0.908 60.9 50.5-148.3 174.5 108.7 75.9 169.7 90 90 A N > - 0 0 44 -7,-1.6 3,-2.9 -2,-0.3 4,-0.4 0.948 66.2-169.5 55.6 53.0 104.9 75.9 170.3 91 91 A L T 3> S+ 0 0 0 1,-0.3 4,-0.9 -10,-0.2 3,-0.4 0.584 71.3 79.2 -60.5 -10.8 104.5 77.2 166.7 92 92 A N T 34 S+ 0 0 8 -11,-0.4 -15,-0.3 1,-0.2 -1,-0.3 0.816 89.3 58.1 -59.0 -30.1 100.8 77.9 167.2 93 93 A D T <4 S+ 0 0 10 -3,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.891 120.5 22.3 -68.0 -37.0 102.0 81.1 168.9 94 94 A T T 4 S+ 0 0 2 -4,-0.4 -74,-2.4 -3,-0.4 -73,-1.5 0.151 109.6 78.1-124.4 14.3 103.9 82.5 166.0 95 95 A S E < -g 21 0C 0 -4,-0.9 2,-0.4 -3,-0.2 -18,-0.3 -0.802 62.7-133.4-123.0 167.7 102.5 80.8 162.9 96 96 A I E -g 22 0C 0 -75,-1.8 -73,-2.5 -2,-0.3 2,-0.5 -0.954 28.2-140.0-114.2 137.5 99.5 81.0 160.5 97 97 A G E -g 23 0C 0 -2,-0.4 -50,-2.3 -75,-0.2 -51,-0.9 -0.874 14.0-168.3-109.1 129.8 97.9 77.6 159.7 98 98 A I E -gj 24 47C 0 -75,-2.9 -73,-2.8 -2,-0.5 2,-0.5 -0.962 4.5-165.5-116.2 120.6 96.6 76.6 156.2 99 99 A E E -gj 25 48C 21 -52,-2.8 -50,-3.2 -2,-0.5 2,-0.5 -0.909 3.2-165.0-103.9 129.5 94.5 73.4 155.9 100 100 A I E -gj 26 49C 1 -75,-2.2 -73,-1.9 -2,-0.5 2,-0.4 -0.957 24.8-119.9-113.9 128.4 93.9 72.0 152.5 101 101 A V + 0 0 2 -52,-3.1 2,-0.3 -2,-0.5 -71,-0.1 -0.555 54.0 141.6 -69.4 123.4 91.2 69.4 151.9 102 102 A N - 0 0 10 -2,-0.4 -74,-1.6 -73,-0.4 2,-1.3 -0.913 53.1-126.1-166.8 131.3 92.8 66.2 150.6 103 103 A L + 0 0 94 -2,-0.3 8,-0.1 -75,-0.2 -73,-0.1 -0.284 40.0 168.9 -91.9 54.6 91.9 62.7 151.4 104 104 A A - 0 0 7 -2,-1.3 2,-0.4 8,-0.1 8,-0.2 -0.356 19.1-152.4 -62.9 141.4 95.3 61.4 152.6 105 105 A R E -O 111 0F 146 6,-2.3 6,-1.6 -2,-0.1 2,-0.6 -0.957 24.1-167.6-128.5 133.0 95.1 57.9 154.3 106 106 A D E +O 110 0F 105 -2,-0.4 4,-0.2 4,-0.2 -2,-0.0 -0.825 29.2 148.5-113.2 91.0 97.1 56.0 156.9 107 107 A D S S- 0 0 78 2,-1.5 -1,-0.1 -2,-0.6 3,-0.1 0.954 92.6 -60.4 -76.1 -76.5 95.8 52.4 156.7 108 108 A D S S+ 0 0 157 1,-0.4 2,-0.3 -3,-0.1 -2,-0.0 0.163 137.1 39.6-133.7 -16.7 99.1 50.8 157.7 109 109 A V S S- 0 0 107 2,-0.0 -2,-1.5 0, 0.0 -1,-0.4 -0.964 95.4-106.0-134.7 147.0 100.6 52.4 154.6 110 110 A F E -O 106 0F 62 -2,-0.3 2,-0.5 -4,-0.2 -4,-0.2 -0.607 22.3-170.0 -89.1 126.2 100.0 55.9 153.2 111 112 A T E -O 105 0F 79 -6,-1.6 -6,-2.3 -2,-0.4 -2,-0.0 -0.961 8.9-168.9-105.3 123.1 98.0 56.9 150.1 112 113 A F - 0 0 17 -2,-0.5 -8,-0.1 -8,-0.2 2,-0.1 -0.868 8.6-153.9-115.2 98.3 98.5 60.5 149.2 113 114 A P - 0 0 51 0, 0.0 46,-0.1 0, 0.0 -9,-0.1 -0.392 28.4 -97.3 -70.8 145.6 96.0 61.7 146.5 114 115 A D - 0 0 117 1,-0.1 2,-0.3 -2,-0.1 46,-0.1 -0.106 35.9-115.3 -52.7 154.2 97.0 64.6 144.2 115 116 A Y - 0 0 22 44,-0.4 -1,-0.1 1,-0.1 -13,-0.1 -0.701 35.6-103.2 -88.7 147.8 95.7 68.2 145.0 116 117 A E > - 0 0 41 -2,-0.3 4,-1.7 1,-0.1 3,-0.2 -0.364 25.3-120.6 -68.2 151.6 93.4 69.8 142.5 117 118 A R H > S+ 0 0 136 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.919 113.1 54.3 -62.1 -39.3 94.9 72.4 140.2 118 119 A S H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.864 104.4 55.2 -64.9 -33.8 92.5 75.1 141.5 119 120 A Q H > S+ 0 0 3 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.923 106.9 50.0 -62.7 -44.4 93.6 74.4 145.1 120 121 A I H X S+ 0 0 5 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.896 110.0 50.2 -63.1 -39.5 97.2 75.0 144.3 121 122 A N H X S+ 0 0 77 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.942 112.5 47.0 -64.0 -44.8 96.3 78.2 142.6 122 123 A A H X S+ 0 0 2 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.954 112.4 49.7 -59.2 -52.7 94.4 79.4 145.6 123 124 A L H X S+ 0 0 1 -4,-3.1 4,-3.0 1,-0.2 5,-0.3 0.905 109.6 52.2 -49.0 -47.3 97.2 78.3 147.9 124 125 A K H X S+ 0 0 49 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.885 112.4 45.1 -61.4 -38.2 99.7 80.2 145.8 125 126 A Q H X S+ 0 0 60 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.914 114.3 48.5 -71.2 -41.1 97.6 83.3 146.0 126 127 A L H X S+ 0 0 2 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.935 111.8 48.4 -66.4 -47.3 97.0 82.9 149.7 127 128 A A H X S+ 0 0 1 -4,-3.0 4,-3.2 2,-0.2 5,-0.2 0.890 110.9 50.0 -60.9 -42.6 100.7 82.4 150.6 128 129 A K H X S+ 0 0 97 -4,-1.7 4,-1.6 -5,-0.3 -1,-0.2 0.938 109.7 52.7 -61.2 -43.0 101.8 85.4 148.5 129 130 A N H < S+ 0 0 68 -4,-2.1 4,-0.2 1,-0.2 3,-0.2 0.938 115.7 39.5 -57.5 -46.0 99.3 87.5 150.2 130 131 A I H >X S+ 0 0 0 -4,-2.3 3,-2.0 1,-0.2 4,-0.6 0.920 109.9 58.3 -70.3 -45.9 100.6 86.4 153.6 131 132 A L H 3< S+ 0 0 34 -4,-3.2 3,-0.4 1,-0.3 -1,-0.2 0.774 101.7 57.8 -55.2 -27.9 104.3 86.5 152.8 132 133 A Q T 3< S+ 0 0 145 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.589 107.8 44.8 -81.1 -9.7 104.0 90.1 151.8 133 134 A R T <4 S+ 0 0 95 -3,-2.0 -1,-0.2 -4,-0.2 -2,-0.2 0.396 104.6 63.3-118.1 0.6 102.7 91.2 155.2 134 135 A Y >< - 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0 0 86 -4,-1.8 -2,-0.3 -8,-0.2 -4,-0.1 -0.890 55.9-167.1-126.4 154.2 117.2 91.6 185.1 410 155 B S + 0 0 9 -2,-0.3 -1,-0.1 -129,-0.1 -4,-0.0 0.117 41.9 149.7-129.0 22.1 115.9 93.3 188.2 411 156 B D + 0 0 4 1,-0.2 -9,-2.2 2,-0.1 -8,-0.2 -0.721 52.3 24.3-102.9 157.9 112.7 95.1 187.1 412 157 B P S S- 0 0 3 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 -1.000 99.1-153.6 -74.3 -10.2 110.0 96.0 188.0 413 158 B G > - 0 0 2 1,-0.1 3,-1.9 2,-0.1 -2,-0.1 -0.060 31.1 -67.4 95.7 163.8 111.8 96.0 191.3 414 159 B P T 3 S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.395 124.7 67.8 -73.5 2.0 110.8 95.7 195.0 415 160 B K T 3 S+ 0 0 81 -3,-0.3 -44,-0.3 -46,-0.1 -2,-0.1 0.517 72.8 106.6 -94.8 -7.3 109.0 99.0 194.9 416 161 B L S < S- 0 0 4 -3,-1.9 2,-2.4 66,-0.2 3,-0.2 -0.628 73.2-137.4 -74.9 113.7 106.4 97.5 192.6 417 162 B P > + 0 0 34 0, 0.0 4,-2.0 0, 0.0 3,-0.4 -0.354 35.7 165.4 -77.1 69.0 103.3 97.1 194.8 418 163 B W H > S+ 0 0 11 -2,-2.4 4,-2.5 1,-0.2 5,-0.2 0.877 72.5 52.0 -54.4 -46.5 102.2 93.6 193.6 419 164 B K H > S+ 0 0 80 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.884 108.3 53.4 -61.2 -36.5 99.7 92.9 196.4 420 165 B E H > S+ 0 0 55 -3,-0.4 4,-0.9 1,-0.2 -1,-0.2 0.948 109.1 48.4 -59.2 -48.1 98.1 96.3 195.7 421 166 B L H <>S+ 0 0 1 -4,-2.0 5,-2.8 1,-0.2 3,-0.5 0.875 109.1 54.3 -58.6 -40.6 97.7 95.2 192.0 422 167 B Y H ><5S+ 0 0 53 -4,-2.5 3,-2.5 1,-0.3 -1,-0.2 0.915 103.2 54.1 -62.1 -43.7 96.3 91.8 193.1 423 168 B E H 3<5S+ 0 0 131 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.744 105.8 54.6 -65.4 -19.1 93.6 93.5 195.2 424 169 B A T 3<5S- 0 0 18 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.374 128.9-102.9 -89.2 2.8 92.7 95.4 192.0 425 170 B G T < 5S+ 0 0 61 -3,-2.5 2,-0.6 1,-0.2 -3,-0.2 0.675 85.2 125.2 86.9 19.6 92.4 92.0 190.4 426 171 B I < - 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0 0 81 0, 0.0 4,-1.8 0, 0.0 3,-0.8 -0.251 41.2-106.9 -57.1 150.6 114.7 69.2 200.1 450 195 B R H 3> S+ 0 0 103 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.756 120.3 62.6 -51.1 -25.9 116.3 71.5 197.5 451 196 B A H 3> S+ 0 0 64 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.949 103.7 44.9 -64.9 -48.0 114.8 69.1 194.9 452 197 B D H <> S+ 0 0 75 -3,-0.8 4,-2.7 1,-0.2 -2,-0.2 0.862 113.7 52.2 -63.8 -36.4 111.2 69.8 196.0 453 198 B L H X S+ 0 0 1 -4,-1.8 4,-3.0 2,-0.2 -1,-0.2 0.941 109.3 46.8 -66.0 -50.3 112.0 73.5 196.0 454 199 B L H X S+ 0 0 25 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.938 114.7 49.1 -55.1 -48.6 113.4 73.5 192.5 455 200 B E H X S+ 0 0 100 -4,-2.6 4,-3.0 1,-0.2 -2,-0.2 0.920 110.2 51.2 -56.5 -44.8 110.4 71.5 191.4 456 201 B A H X S+ 0 0 6 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.923 110.4 48.2 -60.4 -44.7 108.1 73.9 193.2 457 202 B F H X>S+ 0 0 2 -4,-3.0 5,-1.8 2,-0.2 4,-1.3 0.897 113.2 47.3 -65.4 -40.9 109.7 76.9 191.5 458 203 B R H ><5S+ 0 0 88 -4,-2.6 3,-1.2 1,-0.2 -117,-0.2 0.983 109.7 54.6 -59.0 -56.6 109.5 75.3 188.1 459 204 B L H 3<5S+ 0 0 97 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.823 104.7 53.8 -43.1 -43.6 105.9 74.4 188.8 460 205 B Y H 3<5S- 0 0 4 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.855 132.5 -85.1 -67.2 -33.6 105.0 78.0 189.6 461 206 B G T <<5S+ 0 0 3 -4,-1.3 -120,-1.6 -3,-1.2 -119,-0.4 0.199 78.5 140.2 153.5 -19.9 106.4 79.2 186.2 462 207 B Y < - 0 0 5 -5,-1.8 2,-1.5 -122,-0.2 -1,-0.2 -0.265 50.3-132.9 -64.8 131.2 110.1 79.7 186.6 463 208 B A - 0 0 53 -124,-0.4 -1,-0.1 -60,-0.4 -57,-0.1 -0.645 34.6-171.2 -83.0 85.2 112.3 78.6 183.7 464 209 B L - 0 0 25 -2,-1.5 4,-0.1 -10,-0.1 -10,-0.0 -0.532 20.4-117.0 -84.0 143.4 115.0 76.7 185.6 465 210 B P - 0 0 53 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.125 36.0 -99.2 -64.9 171.6 118.2 75.4 184.0 466 211 B A S S+ 0 0 98 1,-0.2 2,-0.4 2,-0.0 -2,-0.1 0.783 112.9 24.4 -67.6 -27.9 118.9 71.7 183.9 467 212 B T S S- 0 0 123 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 -0.991 83.5-133.8-141.6 130.2 121.2 72.0 186.9 468 213 B V - 0 0 26 -2,-0.4 -14,-0.0 -3,-0.1 -4,-0.0 -0.761 13.4-147.8-102.6 105.5 120.9 74.8 189.5 469 214 B D > - 0 0 109 -2,-0.8 4,-2.6 1,-0.1 5,-0.1 -0.046 25.4-118.4 -46.6 155.2 124.0 76.6 190.7 470 215 B D H > S+ 0 0 117 2,-0.2 4,-1.6 1,-0.2 -1,-0.1 0.880 120.7 48.5 -67.4 -36.8 124.2 77.9 194.3 471 216 B A H > S+ 0 0 59 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.857 110.7 50.5 -69.9 -36.8 124.5 81.4 192.8 472 217 B Y H > S+ 0 0 46 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.965 107.7 52.2 -62.9 -51.7 121.6 80.7 190.5 473 218 B F H X S+ 0 0 9 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.853 107.8 53.6 -54.8 -37.3 119.4 79.5 193.4 474 219 B A H X S+ 0 0 39 -4,-1.6 4,-3.1 1,-0.2 -1,-0.2 0.979 110.3 45.5 -57.3 -55.7 120.3 82.8 195.1 475 220 B S H X S+ 0 0 41 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.777 111.1 54.9 -60.3 -28.9 119.1 84.8 192.1 476 221 B L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.958 111.4 42.5 -69.2 -52.0 116.0 82.6 191.9 477 222 B L H X S+ 0 0 2 -4,-2.5 4,-3.3 14,-0.2 5,-0.3 0.942 114.0 52.9 -57.2 -49.6 115.1 83.4 195.5 478 223 B R H X S+ 0 0 48 -4,-3.1 4,-3.3 2,-0.2 5,-0.2 0.945 111.5 44.5 -51.1 -54.6 116.0 87.0 195.1 479 224 B A H X S+ 0 0 3 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.934 115.0 49.2 -57.7 -47.0 113.8 87.4 192.0 480 225 B F H X S+ 0 0 0 -4,-2.7 4,-3.2 1,-0.2 5,-0.4 0.885 114.1 45.6 -61.8 -38.9 111.0 85.5 193.7 481 226 B Q H X S+ 0 0 0 -4,-3.3 4,-1.4 2,-0.2 -2,-0.2 0.910 104.2 60.5 -72.5 -41.0 111.3 87.6 196.9 482 227 B M H < S+ 0 0 3 -4,-3.3 -1,-0.2 -5,-0.3 -2,-0.2 0.788 118.2 33.9 -55.2 -25.3 111.5 90.9 195.0 483 228 B H H < S+ 0 0 6 -4,-1.1 -2,-0.2 -3,-0.2 -65,-0.2 0.891 136.4 15.4 -95.0 -54.2 108.0 90.0 193.7 484 229 B F H < S+ 0 0 1 -4,-3.2 -3,-0.2 1,-0.2 -2,-0.2 0.713 133.6 30.1-104.0 -21.5 106.3 88.1 196.5 485 230 B R >< + 0 0 5 -4,-1.4 3,-1.2 -5,-0.4 -1,-0.2 -0.526 65.6 159.1-131.7 67.5 108.3 88.8 199.7 486 231 B P T 3 + 0 0 40 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.675 57.3 81.6 -75.9 -14.9 109.7 92.2 199.2 487 232 B E T 3 S+ 0 0 143 1,-0.3 2,-0.3 -6,-0.1 -5,-0.1 0.825 114.2 12.7 -54.7 -33.4 110.3 93.1 202.9 488 233 B N < + 0 0 57 -3,-1.2 -1,-0.3 -7,-0.1 3,-0.2 -0.855 62.1 162.8-147.2 117.0 113.5 91.0 202.5 489 234 B Y + 0 0 72 -3,-0.3 -7,-0.1 -2,-0.3 -8,-0.1 -0.188 28.6 133.8-121.4 40.9 115.0 89.9 199.2 490 235 B D S S- 0 0 109 1,-0.1 -12,-0.1 2,-0.1 -1,-0.1 0.558 77.9-110.9 -69.5 -5.8 118.6 89.0 200.2 491 236 B G S S+ 0 0 13 1,-0.3 2,-0.4 -14,-0.2 -14,-0.2 0.642 71.8 139.9 89.1 16.9 118.3 85.8 198.3 492 237 B A - 0 0 47 -15,-0.1 2,-1.1 -14,-0.1 -1,-0.3 -0.748 57.0-121.6 -99.2 137.0 118.2 83.6 201.3 493 238 B L + 0 0 61 -2,-0.4 2,-0.1 4,-0.1 -19,-0.0 -0.633 46.0 158.1 -77.0 98.7 116.1 80.5 201.9 494 239 B D > - 0 0 50 -2,-1.1 4,-1.0 1,-0.0 5,-0.1 -0.333 52.9-103.5-100.2-168.3 114.0 81.2 205.0 495 240 B V H > S+ 0 0 28 2,-0.2 4,-2.1 3,-0.1 5,-0.1 0.760 116.4 57.2 -91.2 -25.9 110.7 79.4 206.0 496 241 B E H > S+ 0 0 32 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.868 106.4 51.4 -70.4 -35.5 108.4 82.3 205.1 497 242 B T H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.963 112.0 44.9 -61.6 -52.6 109.8 82.3 201.5 498 243 B A H X S+ 0 0 2 -4,-1.0 4,-2.5 1,-0.2 -2,-0.2 0.888 112.7 53.5 -59.1 -39.0 109.2 78.6 201.1 499 244 B A H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.930 107.3 49.3 -63.1 -47.0 105.7 79.0 202.6 500 245 B I H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.931 111.5 50.5 -58.7 -47.2 104.7 81.8 200.2 501 246 B L H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 3,-0.3 0.973 112.5 45.0 -50.8 -61.6 105.9 79.6 197.3 502 247 B Y H X S+ 0 0 52 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.845 112.7 51.7 -55.1 -39.7 103.9 76.5 198.4 503 248 B A H X S+ 0 0 1 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.888 109.1 50.3 -64.3 -41.1 100.8 78.6 199.1 504 249 B L H X S+ 0 0 0 -4,-2.3 4,-2.6 -3,-0.3 -2,-0.2 0.944 111.0 49.4 -63.7 -48.1 100.9 80.2 195.6 505 250 B N H < S+ 0 0 25 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.875 111.8 49.0 -56.5 -39.2 101.2 76.7 194.1 506 251 B E H < S+ 0 0 80 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.957 115.3 42.7 -67.6 -47.7 98.3 75.5 196.1 507 252 B K H < S+ 0 0 59 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.839 127.8 31.6 -61.8 -35.7 96.1 78.4 195.2 508 253 B Y S < S+ 0 0 40 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.1 -0.568 82.3 145.9-128.2 67.3 97.2 78.3 191.6 509 254 B P 0 0 95 0, 0.0 -3,-0.1 0, 0.0 -2,-0.0 0.026 360.0 360.0 -88.7-160.1 98.0 74.7 190.5 510 255 B A 0 0 166 -5,-0.0 -51,-0.0 0, 0.0 0, 0.0 -0.545 360.0 360.0 -91.2 360.0 97.4 73.0 187.1