==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER EPIMERASE 22-OCT-04 1WA4 . COMPND 2 MOLECULE: PCZA361.16; . SOURCE 2 ORGANISM_SCIENTIFIC: AMYCOLATOPSIS ORIENTALIS; . AUTHOR A.B.MERKEL,J.H.NAISMITH . 205 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10794.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 61.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 28.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 1 0.5 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 . 16 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 1 0 1 0 1 0 0 1 0 0 0 0 0 0 0 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 . 0 0 3 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 54 0, 0.0 2,-0.3 0, 0.0 13,-0.0 0.000 360.0 360.0 360.0 129.9 7.8 -0.3 36.4 2 2 A Q E -A 15 0A 143 13,-1.9 13,-2.8 2,-0.0 2,-0.4 -0.813 360.0-156.5-103.9 147.1 11.4 -0.3 35.2 3 3 A A E -A 14 0A 56 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.972 7.9-172.8-127.4 141.9 12.7 1.7 32.3 4 4 A R E -A 13 0A 117 9,-2.7 9,-3.0 -2,-0.4 2,-0.4 -0.971 20.6-138.2-136.8 113.4 15.8 1.0 30.2 5 5 A K E -A 12 0A 149 -2,-0.4 7,-0.3 7,-0.2 4,-0.1 -0.619 28.2-136.7 -72.7 126.1 17.0 3.5 27.5 6 6 A L - 0 0 15 5,-2.8 4,-0.3 -2,-0.4 5,-0.1 -0.258 19.2-108.4 -82.9 169.4 18.0 1.5 24.5 7 7 A A S S+ 0 0 56 2,-0.1 2,-0.3 3,-0.1 3,-0.1 0.947 100.6 86.0 -68.6 -38.0 21.1 2.1 22.4 8 8 A V S > S- 0 0 0 1,-0.1 3,-2.4 78,-0.1 -2,-0.3 -0.393 105.3 -97.4 -59.9 119.1 19.0 3.4 19.5 9 9 A D T 3 S+ 0 0 56 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.1 -0.091 101.4 2.1 -56.9 123.8 18.7 7.1 20.5 10 10 A G T 3 S+ 0 0 32 1,-0.3 -1,-0.3 -4,-0.3 2,-0.2 0.222 95.5 127.7 88.3 -16.3 15.4 7.8 22.2 11 11 A A < - 0 0 1 -3,-2.4 -5,-2.8 -5,-0.1 2,-0.4 -0.501 39.9-165.8 -75.5 146.2 14.1 4.2 22.2 12 12 A I E -AB 5 113A 4 101,-1.2 101,-2.9 -7,-0.3 2,-0.5 -0.999 18.5-152.7-141.8 134.7 13.0 2.8 25.6 13 13 A E E -AB 4 112A 12 -9,-3.0 -9,-2.7 -2,-0.4 2,-0.4 -0.936 15.7-164.6-104.9 127.6 12.2 -0.6 27.1 14 14 A F E -AB 3 111A 0 97,-2.7 97,-2.5 -2,-0.5 -11,-0.2 -0.917 5.9-156.7-114.6 137.5 9.8 -0.7 30.0 15 15 A T E -A 2 0A 26 -13,-2.8 -13,-1.9 -2,-0.4 95,-0.2 -0.902 12.1-162.7-117.2 98.8 9.4 -3.7 32.3 16 16 A P - 0 0 8 0, 0.0 2,-0.2 0, 0.0 11,-0.0 -0.508 22.0-113.8 -75.7 152.1 6.0 -3.8 34.0 17 17 A R - 0 0 152 -2,-0.2 2,-0.6 11,-0.1 11,-0.5 -0.583 23.1-132.8 -76.5 150.0 5.4 -6.0 37.1 18 18 A V E -F 27 0B 53 -2,-0.2 2,-0.6 9,-0.1 9,-0.2 -0.932 16.2-159.1-106.7 117.8 3.0 -9.0 36.7 19 19 A F E -F 26 0B 85 7,-2.4 7,-2.4 -2,-0.6 2,-0.4 -0.905 14.1-170.8-100.8 123.9 0.6 -9.1 39.6 20 20 A A E +F 25 0B 86 -2,-0.6 2,-0.2 5,-0.2 5,-0.2 -0.919 13.7 153.5-119.7 137.9 -0.9 -12.6 39.9 21 21 A D E > -F 24 0B 85 3,-2.8 3,-1.0 -2,-0.4 -2,-0.0 -0.866 60.5 -72.9-141.9-167.8 -3.8 -13.9 42.1 22 22 A D T 3 S+ 0 0 178 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.770 127.9 52.6 -57.7 -25.4 -6.5 -16.6 42.2 23 23 A R T 3 S- 0 0 221 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.710 119.9 -95.6 -86.3 -21.3 -8.4 -14.9 39.4 24 24 A G E < -F 21 0B 39 -3,-1.0 -3,-2.8 2,-0.0 2,-0.3 -0.986 59.3 -35.6 142.6-129.1 -5.5 -14.6 36.9 25 25 A L E -F 20 0B 118 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.897 31.5-160.6-141.7 149.5 -3.1 -11.8 36.1 26 26 A L E +F 19 0B 89 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.3 -0.984 13.4 172.2-135.5 126.3 -2.8 -7.9 35.9 27 27 A I E -F 18 0B 33 -2,-0.4 -9,-0.1 -9,-0.2 -2,-0.0 -0.984 22.9-153.1-128.6 148.3 -0.1 -6.0 34.0 28 28 A L + 0 0 80 -11,-0.5 -11,-0.1 -2,-0.3 -2,-0.0 -0.789 18.9 178.5-116.5 80.2 0.1 -2.1 33.4 29 29 A P + 0 0 27 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.747 68.4 36.9 -63.4 -27.6 2.1 -2.0 30.2 30 30 A Y + 0 0 59 44,-0.0 2,-0.4 46,-0.0 46,-0.0 -0.984 68.3 177.0-123.4 131.3 2.1 1.8 29.7 31 31 A Q > - 0 0 58 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.958 24.2-146.0-140.8 118.9 2.3 4.1 32.7 32 32 A E H > S+ 0 0 120 -2,-0.4 4,-2.9 1,-0.2 5,-0.3 0.860 96.1 50.5 -52.8 -50.5 2.5 7.9 32.5 33 33 A E H > S+ 0 0 179 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.950 115.9 42.0 -55.3 -57.0 4.7 8.6 35.5 34 34 A A H > S+ 0 0 24 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.897 117.1 49.0 -54.3 -45.4 7.4 6.0 34.4 35 35 A F H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 5,-0.5 0.918 110.9 47.4 -62.7 -49.2 7.1 7.1 30.8 36 36 A V H X S+ 0 0 50 -4,-2.9 4,-2.5 -5,-0.2 -2,-0.2 0.930 112.9 50.8 -60.1 -41.9 7.4 10.9 31.4 37 37 A E H < S+ 0 0 167 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.924 118.0 38.3 -64.5 -43.7 10.4 10.3 33.7 38 38 A A H < S+ 0 0 12 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.916 129.9 27.5 -69.0 -44.1 12.2 8.1 31.0 39 39 A H H < S- 0 0 45 -4,-3.1 -3,-0.2 2,-0.2 -2,-0.2 0.774 99.3-120.3 -96.0 -31.0 11.2 10.1 27.9 40 40 A G S < S+ 0 0 58 -4,-2.5 161,-0.2 -5,-0.5 -4,-0.2 0.304 86.8 39.8 105.9 -8.9 10.8 13.7 29.1 41 41 A G S S- 0 0 2 -6,-0.4 -2,-0.2 159,-0.1 -1,-0.2 -0.944 91.8 -83.7-158.9 169.5 7.1 14.1 28.1 42 42 A P - 0 0 10 0, 0.0 3,-0.1 0, 0.0 -9,-0.0 -0.198 58.7 -73.8 -77.3 170.0 3.9 12.0 28.1 43 43 A L - 0 0 19 1,-0.1 3,-0.1 3,-0.0 31,-0.0 -0.284 57.1 -98.1 -52.5 150.9 2.8 9.6 25.4 44 44 A F - 0 0 4 1,-0.1 155,-0.2 -3,-0.1 2,-0.1 -0.264 52.9 -83.5 -56.2 157.6 1.5 11.0 22.1 45 45 A R - 0 0 201 153,-0.5 2,-0.6 91,-0.1 -1,-0.1 -0.462 51.8-112.1 -59.9 140.0 -2.2 11.3 21.7 46 46 A V + 0 0 71 1,-0.2 90,-0.2 -2,-0.1 3,-0.1 -0.659 43.0 166.2 -88.0 117.4 -3.5 7.9 20.6 47 47 A A + 0 0 52 88,-2.3 2,-0.3 -2,-0.6 89,-0.2 0.715 69.0 1.4 -99.0 -27.8 -4.9 8.0 17.0 48 48 A Q E -C 135 0A 62 87,-1.4 87,-2.2 89,-0.1 -1,-0.4 -0.995 58.3-145.8-156.9 147.1 -5.1 4.2 16.5 49 49 A T E -C 134 0A 101 -2,-0.3 2,-0.4 85,-0.2 85,-0.2 -0.903 15.3-153.3-115.3 155.7 -4.5 0.9 18.3 50 50 A I E -C 133 0A 59 83,-2.1 83,-2.7 -2,-0.3 2,-0.5 -0.996 10.7-169.8-129.2 132.6 -3.2 -2.3 16.6 51 51 A H E +C 132 0A 138 -2,-0.4 2,-0.4 81,-0.2 81,-0.2 -0.969 18.7 175.7-117.3 112.6 -3.7 -6.0 17.6 52 52 A S E -C 131 0A 17 79,-2.7 79,-2.5 -2,-0.5 2,-0.4 -0.948 11.6-169.8-121.5 131.0 -1.5 -8.2 15.6 53 53 A M E -C 130 0A 65 -2,-0.4 2,-0.3 77,-0.2 77,-0.2 -0.980 10.6-171.1-121.3 138.6 -1.1 -12.1 16.0 54 54 A S E -C 129 0A 4 75,-2.1 75,-2.2 -2,-0.4 74,-0.4 -0.938 18.9-124.1-128.6 150.0 1.6 -14.1 14.2 55 55 A K > - 0 0 139 -2,-0.3 3,-1.9 72,-0.2 69,-0.3 -0.466 51.3 -73.7 -80.3 164.5 2.6 -17.7 13.7 56 56 A R T 3 S+ 0 0 121 1,-0.3 69,-0.2 -2,-0.2 -1,-0.2 -0.301 120.3 20.1 -59.5 132.3 5.9 -19.2 14.6 57 57 A G T 3 S+ 0 0 1 67,-3.1 108,-2.6 1,-0.3 2,-0.3 0.408 86.1 141.7 90.1 -3.5 8.7 -18.2 12.2 58 58 A V B < -g 165 0C 13 -3,-1.9 66,-2.2 106,-0.2 2,-0.5 -0.575 33.0-164.0 -69.4 132.0 6.7 -15.1 10.9 59 59 A V E -H 123 0D 3 106,-2.3 2,-0.4 -2,-0.3 108,-0.4 -0.989 6.5-174.1-116.9 125.2 9.0 -12.1 10.3 60 60 A R E -H 122 0D 89 62,-2.0 62,-1.6 -2,-0.5 2,-0.2 -0.984 32.6 -34.3-119.1 134.2 7.3 -8.6 9.9 61 61 A G E - 0 0 2 -2,-0.4 88,-0.6 1,-0.3 60,-0.2 -0.608 15.2-145.4 120.9-174.9 9.2 -5.5 8.9 62 62 A I E + 0 0 0 58,-0.5 85,-2.2 86,-0.3 2,-0.4 0.375 62.8 171.4 -80.4 127.8 11.2 -3.5 8.7 63 63 A H E +HI 120 146D 40 57,-3.0 57,-1.6 83,-0.2 2,-0.3 -0.852 5.3 156.8-108.8 141.9 8.3 -1.0 8.7 64 64 A Y E - I 0 145D 6 81,-2.6 81,-3.8 -2,-0.4 2,-0.4 -0.948 33.7-117.7-150.4 171.4 8.4 2.7 8.9 65 65 A T E - I 0 144D 10 -2,-0.3 79,-0.2 79,-0.2 6,-0.2 -0.924 37.6-100.3-116.8 134.2 6.3 5.7 8.0 66 66 A V > - 0 0 49 77,-3.2 4,-2.7 -2,-0.4 77,-0.1 -0.286 51.6-113.9 -48.8 131.3 7.3 8.5 5.6 67 67 A T T 4 S+ 0 0 20 2,-0.2 120,-0.3 3,-0.1 124,-0.1 -0.979 89.9 62.9-126.4 120.6 8.5 11.3 7.7 68 68 A P T 4 S+ 0 0 86 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.655 116.9 25.8 -66.5 161.5 6.9 13.8 7.7 69 69 A P T 4 S+ 0 0 42 0, 0.0 -2,-0.2 0, 0.0 -3,-0.0 -0.930 99.1 170.1 -69.3 -29.0 4.2 13.1 8.9 70 70 A G < - 0 0 3 -4,-2.7 2,-0.3 73,-0.1 -4,-0.1 0.108 26.1-122.3 71.7 162.1 5.9 10.2 10.8 71 71 A T - 0 0 15 -6,-0.2 46,-0.6 44,-0.1 2,-0.3 -0.985 10.3-157.4-141.4 135.9 4.5 7.9 13.5 72 72 A A - 0 0 0 -2,-0.3 64,-2.2 44,-0.2 2,-0.3 -0.881 22.8-166.0-103.5 145.4 5.7 7.1 17.1 73 73 A K E -DE 114 135A 34 41,-2.1 41,-3.1 -2,-0.3 2,-0.4 -0.908 23.4-156.7-134.4 157.9 4.6 3.9 18.6 74 74 A Y E -DE 113 134A 4 60,-2.2 60,-2.0 -2,-0.3 2,-0.4 -0.960 24.9-179.1-134.1 117.4 4.3 2.0 21.9 75 75 A V E +DE 112 133A 0 37,-2.4 37,-3.2 -2,-0.4 2,-0.3 -0.924 12.0 179.9-123.3 139.2 4.2 -1.8 21.6 76 76 A Y E -DE 111 132A 72 56,-2.2 56,-2.8 -2,-0.4 2,-0.8 -0.964 32.8-119.0-129.6 154.0 3.9 -4.6 24.2 77 77 A C E - E 0 131A 0 33,-1.3 54,-0.2 -2,-0.3 33,-0.2 -0.850 28.8-177.8-100.5 113.6 3.8 -8.4 23.6 78 78 A A E + 0 0 32 52,-2.0 2,-0.3 -2,-0.8 53,-0.2 0.473 64.6 5.0 -90.7 -6.9 0.5 -9.5 24.9 79 79 A R E S+ E 0 130A 123 51,-0.9 51,-2.1 0, 0.0 -1,-0.2 -0.920 108.3 10.1-174.5 140.7 0.9 -13.3 24.2 80 80 A G S S- 0 0 7 -2,-0.3 26,-1.0 49,-0.2 2,-0.3 -0.430 85.7 -67.0 87.8-148.7 3.6 -15.7 22.9 81 81 A K E +J 105 0D 70 45,-0.3 44,-2.9 24,-0.2 45,-0.9 -0.992 47.2 168.5-150.8 140.8 7.3 -14.9 22.4 82 82 A A E -JK 104 124D 0 22,-2.6 22,-3.0 -2,-0.3 2,-0.7 -0.992 37.0-128.5-148.9 151.3 9.2 -12.6 20.0 83 83 A M E -JK 103 123D 44 40,-2.2 40,-1.7 -2,-0.3 2,-0.3 -0.938 38.0-160.6 -93.6 108.4 12.5 -11.0 19.2 84 84 A D E -JK 102 122D 2 18,-2.7 18,-2.6 -2,-0.7 2,-0.4 -0.732 5.8-163.6 -91.2 145.8 11.5 -7.4 18.8 85 85 A I E -JK 101 121D 0 36,-2.4 36,-2.0 -2,-0.3 2,-0.5 -0.993 16.2-163.5-141.1 121.6 13.9 -5.0 16.9 86 86 A V E -JK 100 120D 1 14,-2.5 14,-2.1 -2,-0.4 2,-0.5 -0.950 16.3-164.3 -98.2 129.2 14.2 -1.2 16.7 87 87 A I E -JK 99 119D 0 32,-2.7 32,-2.9 -2,-0.5 2,-1.2 -0.968 17.6-134.4-114.6 123.4 16.3 -0.1 13.6 88 88 A D + 0 0 0 10,-3.5 9,-3.1 -2,-0.5 10,-0.2 -0.668 37.9 159.0 -78.7 98.3 17.6 3.4 13.5 89 89 A I + 0 0 0 -2,-1.2 2,-0.8 28,-0.3 -1,-0.2 0.202 31.5 119.9-100.7 13.3 16.9 4.6 10.0 90 90 A R > - 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