==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 10-DEC-10 3PXZ . COMPND 2 MOLECULE: CELL DIVISION PROTEIN KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,E.SCHONBRUNN . 302 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15940.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 18 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 4 0 0 1 0 0 1 0 2 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 S 0 0 155 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 121.4 118.7 108.5 46.2 2 -2 A P - 0 0 100 0, 0.0 2,-0.3 0, 0.0 72,-0.1 -0.231 360.0-133.4 -60.7 144.3 119.6 105.3 44.4 3 -1 A E - 0 0 49 70,-0.1 2,-0.3 3,-0.0 70,-0.0 -0.721 20.2-162.7 -93.9 147.2 116.9 102.6 44.0 4 0 A F > - 0 0 110 -2,-0.3 3,-2.1 70,-0.1 4,-0.2 -0.937 30.8-116.6-127.6 153.0 117.8 99.0 44.8 5 1 A M G > S+ 0 0 36 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.798 113.9 66.1 -60.2 -28.3 116.0 95.9 43.8 6 2 A E G 3 S+ 0 0 136 1,-0.3 -1,-0.3 3,-0.0 22,-0.0 0.709 90.7 67.8 -64.4 -17.9 115.3 95.1 47.5 7 3 A N G < S+ 0 0 33 -3,-2.1 21,-3.1 20,-0.1 2,-0.4 0.581 92.2 77.9 -75.8 -11.9 113.1 98.3 47.3 8 4 A F E < -A 27 0A 16 -3,-2.0 2,-0.5 19,-0.2 19,-0.2 -0.857 62.3-157.0-111.7 139.4 110.7 96.5 45.0 9 5 A Q E -A 26 0A 98 17,-2.5 17,-2.5 -2,-0.4 2,-0.2 -0.934 22.8-130.9-109.7 119.3 108.0 93.9 45.7 10 6 A K E +A 25 0A 147 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.483 28.3 174.6 -68.1 136.1 107.0 91.7 42.8 11 7 A V E - 0 0 48 13,-2.6 2,-0.3 1,-0.3 14,-0.2 0.767 56.9 -33.6-109.4 -45.2 103.2 91.6 42.4 12 8 A E E -A 24 0A 105 12,-1.4 12,-3.3 0, 0.0 2,-0.4 -0.947 56.2 -96.7-174.6 152.1 102.6 89.6 39.2 13 9 A K E +A 23 0A 95 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.635 35.4 177.6 -74.9 128.1 104.0 88.8 35.8 14 10 A I E - 0 0 57 8,-2.6 2,-0.3 -2,-0.4 9,-0.2 0.500 58.0 -35.6-110.2 -8.0 102.2 91.0 33.3 15 11 A G E -A 22 0A 20 7,-1.3 7,-2.5 74,-0.1 -1,-0.2 -0.976 46.0-118.8 177.5-166.9 103.9 89.9 30.1 16 12 A E E +A 21 0A 62 5,-0.3 5,-0.3 -2,-0.3 149,-0.3 -0.625 32.7 173.7-165.7 96.8 107.0 88.7 28.4 17 13 A G E > -A 20 0A 10 3,-1.3 3,-1.9 -2,-0.2 148,-0.2 0.101 59.9 -57.0 -89.5-154.3 108.5 90.8 25.6 18 14 A T T 3 S+ 0 0 17 1,-0.3 145,-2.6 144,-0.1 3,-0.1 0.530 137.5 50.8 -68.1 -2.6 111.7 90.4 23.7 19 15 A Y T 3 S- 0 0 46 1,-0.5 -1,-0.3 143,-0.2 19,-0.2 0.130 115.5-109.3-119.8 19.3 113.6 90.6 27.0 20 16 A G E < S+A 17 0A 12 -3,-1.9 -3,-1.3 17,-0.1 -1,-0.5 -0.545 74.0 13.1 92.7-157.0 111.7 87.9 28.9 21 17 A V E -A 16 0A 33 -5,-0.3 17,-0.7 -2,-0.2 2,-0.5 -0.209 57.8-154.0 -59.8 141.2 109.2 88.3 31.7 22 18 A V E -AB 15 37A 26 -7,-2.5 -8,-2.6 15,-0.1 -7,-1.3 -0.982 15.0-157.0-116.6 128.0 107.8 91.7 32.6 23 19 A Y E -AB 13 36A 92 13,-2.3 13,-3.0 -2,-0.5 2,-0.4 -0.872 16.0-138.3-113.0 141.0 106.7 92.1 36.2 24 20 A K E +AB 12 35A 38 -12,-3.3 -13,-2.6 -2,-0.4 -12,-1.4 -0.746 39.7 175.7 -84.2 140.9 104.3 94.5 37.8 25 21 A A E -AB 10 34A 0 9,-2.6 9,-2.6 -2,-0.4 2,-0.4 -0.948 28.1-128.6-144.8 164.1 106.0 95.6 41.1 26 22 A R E -AB 9 33A 121 -17,-2.5 -17,-2.5 -2,-0.3 2,-0.7 -0.972 20.3-128.0-120.7 131.2 105.4 97.9 43.9 27 23 A N E > -A 8 0A 7 5,-3.0 4,-2.7 -2,-0.4 -19,-0.2 -0.684 18.1-151.8 -75.2 115.8 108.0 100.4 45.2 28 24 A K T 4 S+ 0 0 125 -21,-3.1 -1,-0.2 -2,-0.7 -20,-0.1 0.765 90.3 45.5 -59.9 -30.6 108.1 99.7 49.0 29 25 A L T 4 S+ 0 0 138 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.1 0.829 128.9 19.3 -85.6 -36.3 109.1 103.3 49.9 30 26 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 -3,-0.1 3,-0.1 0.620 92.0-128.3-108.2 -19.5 106.7 105.3 47.7 31 27 A G < + 0 0 48 -4,-2.7 2,-0.2 1,-0.3 -3,-0.1 0.431 55.9 150.3 84.1 -1.3 104.0 102.7 47.0 32 28 A E - 0 0 104 -5,-0.1 -5,-3.0 -6,-0.1 2,-0.4 -0.453 42.7-136.6 -67.8 130.7 104.3 103.5 43.3 33 29 A V E +B 26 0A 45 -7,-0.2 53,-0.6 -2,-0.2 2,-0.3 -0.743 33.5 168.6 -88.2 139.7 103.4 100.5 41.1 34 30 A V E -BC 25 85A 1 -9,-2.6 -9,-2.6 -2,-0.4 2,-0.4 -0.820 35.8-113.2-139.9 176.5 105.8 100.1 38.2 35 31 A A E -BC 24 84A 10 49,-2.5 49,-3.2 -2,-0.3 2,-0.4 -0.977 30.4-156.8-117.4 131.6 106.7 97.6 35.5 36 32 A L E -BC 23 83A 18 -13,-3.0 -13,-2.3 -2,-0.4 2,-0.4 -0.930 6.5-165.0-115.5 135.9 110.2 96.0 35.8 37 33 A K E -BC 22 82A 24 45,-2.3 45,-3.0 -2,-0.4 2,-0.6 -0.959 13.3-144.0-117.7 132.3 112.1 94.5 32.9 38 34 A K E - C 0 81A 67 -17,-0.7 2,-0.6 -2,-0.4 43,-0.2 -0.867 12.9-165.9-101.4 124.4 115.1 92.3 33.7 39 35 A I E - C 0 80A 24 41,-3.4 41,-2.3 -2,-0.6 2,-0.7 -0.938 6.3-156.1-112.3 119.6 118.1 92.5 31.3 40 36 A R E - C 0 79A 139 -2,-0.6 121,-1.0 121,-0.3 2,-0.4 -0.847 14.0-152.8 -96.9 115.4 120.7 89.8 31.4 41 37 A L B -E 160 0B 47 37,-1.7 2,-0.5 -2,-0.7 119,-0.2 -0.717 8.5-166.2 -91.5 136.7 124.0 91.1 30.0 42 38 A D - 0 0 76 117,-2.0 2,-1.3 -2,-0.4 3,-0.4 -0.949 15.2-158.2-126.2 111.3 126.5 88.8 28.5 43 39 A T + 0 0 96 -2,-0.5 117,-0.1 1,-0.2 -2,-0.0 -0.133 35.6 154.8 -77.9 41.6 130.0 90.0 27.8 44 40 A E S S+ 0 0 149 -2,-1.3 -1,-0.2 2,-0.1 -3,-0.0 0.810 74.4 0.7 -36.9 -45.3 130.3 87.2 25.2 45 41 A T S S- 0 0 102 -3,-0.4 3,-0.1 2,-0.1 -2,-0.1 0.433 126.3 -42.3-113.0-110.5 133.0 89.3 23.4 46 42 A E S S- 0 0 186 1,-0.4 2,-0.3 0, 0.0 -3,-0.1 0.674 95.1 -93.8-100.3 -24.7 134.4 92.7 24.4 47 43 A G S S- 0 0 25 -5,-0.1 -1,-0.4 0, 0.0 -2,-0.1 -0.928 71.0 -11.6 142.3-165.8 131.1 94.2 25.4 48 44 A V S S- 0 0 48 -2,-0.3 110,-0.1 111,-0.1 109,-0.1 -0.504 75.7-111.8 -69.1 128.5 128.3 96.3 23.9 49 45 A P >> - 0 0 48 0, 0.0 4,-2.2 0, 0.0 3,-0.8 -0.319 21.8-117.3 -63.2 142.7 129.3 97.8 20.5 50 46 A S H 3> S+ 0 0 105 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.869 115.8 52.3 -45.7 -47.4 129.8 101.6 20.4 51 47 A T H 3> S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.879 109.1 50.8 -60.6 -36.9 127.0 102.0 17.9 52 48 A A H <> S+ 0 0 0 -3,-0.8 4,-2.4 104,-0.3 -1,-0.2 0.900 107.6 52.2 -67.0 -42.0 124.7 100.0 20.1 53 49 A I H X S+ 0 0 84 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.901 110.3 49.8 -59.9 -41.0 125.6 102.2 23.1 54 50 A R H X S+ 0 0 170 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.885 110.1 49.2 -66.6 -39.4 124.7 105.3 21.0 55 51 A E H X S+ 0 0 29 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.864 110.6 50.3 -69.7 -35.1 121.4 103.8 19.9 56 52 A I H X S+ 0 0 59 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.916 111.4 49.7 -66.3 -40.9 120.5 103.0 23.5 57 53 A S H X S+ 0 0 55 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.895 108.9 52.2 -63.7 -41.0 121.4 106.5 24.4 58 54 A L H X S+ 0 0 13 -4,-2.4 4,-0.6 2,-0.2 3,-0.3 0.900 110.7 47.0 -62.1 -42.8 119.3 107.9 21.6 59 55 A L H >< S+ 0 0 42 -4,-2.1 3,-1.4 1,-0.2 -2,-0.2 0.937 108.7 55.4 -64.7 -44.1 116.2 105.9 22.8 60 56 A K H 3< S+ 0 0 123 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.758 99.5 61.5 -58.8 -29.0 116.8 107.0 26.4 61 57 A E H 3< S+ 0 0 125 -4,-1.3 2,-0.3 -3,-0.3 -1,-0.3 0.740 82.1 104.9 -70.3 -24.1 116.7 110.7 25.3 62 58 A L << + 0 0 14 -3,-1.4 2,-0.5 -4,-0.6 60,-0.0 -0.426 42.5 175.8 -69.0 123.8 113.1 110.3 24.0 63 59 A N + 0 0 133 -2,-0.3 5,-0.1 6,-0.1 6,-0.1 -0.971 22.7 138.0-127.5 111.6 110.4 111.8 26.2 64 60 A H > - 0 0 43 -2,-0.5 3,-1.8 3,-0.4 54,-0.0 -0.991 60.2-120.4-156.1 144.3 106.9 111.6 24.6 65 61 A P T 3 S+ 0 0 88 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.750 113.5 51.4 -60.2 -19.8 103.4 110.7 25.7 66 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.6 2,-0.1 2,-0.4 0.065 96.0 75.4-106.6 25.2 103.3 107.8 23.2 67 63 A I B < S-f 147 0C 12 -3,-1.8 -3,-0.4 79,-0.3 81,-0.2 -0.998 94.2-105.4-131.8 126.0 106.6 106.1 24.2 68 64 A V - 0 0 19 79,-2.4 2,-0.4 -2,-0.4 -2,-0.1 -0.265 42.0-113.5 -54.0 135.1 106.5 104.2 27.5 69 65 A K - 0 0 130 -4,-0.1 16,-1.9 -6,-0.1 2,-0.7 -0.593 18.5-149.4 -80.8 124.4 108.4 106.1 30.2 70 66 A L E -D 84 0A 58 -2,-0.4 14,-0.3 14,-0.2 3,-0.1 -0.822 16.6-179.2 -91.4 119.7 111.6 104.7 31.5 71 67 A L E - 0 0 66 12,-3.0 2,-0.3 -2,-0.7 13,-0.2 0.792 58.0 -17.1 -91.2 -33.5 111.8 105.9 35.1 72 68 A D E -D 83 0A 56 11,-1.6 11,-2.8 2,-0.0 2,-0.4 -0.979 48.8-136.0-167.3 162.8 115.2 104.4 36.2 73 69 A V E -D 82 0A 34 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.988 20.6-160.2-132.3 119.0 117.8 101.8 35.4 74 70 A I E -D 81 0A 11 7,-2.7 7,-2.7 -2,-0.4 2,-0.4 -0.901 2.4-160.5-107.7 124.0 119.2 99.7 38.2 75 71 A H E +D 80 0A 133 -2,-0.5 5,-0.2 5,-0.2 -2,-0.0 -0.849 27.6 140.1-102.6 135.9 122.6 98.0 37.8 76 72 A T - 0 0 69 3,-2.3 2,-0.6 -2,-0.4 -1,-0.1 0.267 63.5 -6.0-135.2 -96.1 123.5 95.1 40.1 77 73 A E S S- 0 0 147 1,-0.1 3,-0.1 0, 0.0 -2,-0.0 -0.772 121.6 -47.6-117.1 87.8 125.3 91.8 39.3 78 74 A N S S+ 0 0 105 -2,-0.6 -37,-1.7 1,-0.2 2,-0.3 0.693 123.4 98.5 63.0 15.7 125.9 91.5 35.5 79 75 A K E -C 40 0A 66 -39,-0.2 -3,-2.3 2,-0.0 2,-0.4 -0.953 59.0-154.3-136.9 154.2 122.2 92.5 35.3 80 76 A L E -CD 39 75A 31 -41,-2.3 -41,-3.4 -2,-0.3 2,-0.5 -0.987 5.7-156.3-127.3 137.3 120.1 95.6 34.7 81 77 A Y E -CD 38 74A 52 -7,-2.7 -7,-2.7 -2,-0.4 2,-0.6 -0.967 11.2-151.4-113.9 119.4 116.6 96.2 35.9 82 78 A L E -CD 37 73A 27 -45,-3.0 -45,-2.3 -2,-0.5 2,-0.6 -0.824 6.9-153.4 -92.8 124.8 114.6 98.7 33.8 83 79 A V E +CD 36 72A 2 -11,-2.8 -12,-3.0 -2,-0.6 -11,-1.6 -0.890 22.2 174.6-101.9 116.4 112.0 100.5 35.9 84 80 A F E -CD 35 70A 28 -49,-3.2 -49,-2.5 -2,-0.6 -14,-0.2 -0.783 39.9 -91.6-118.1 161.9 109.1 101.7 33.7 85 81 A E E -C 34 0A 41 -16,-1.9 2,-0.5 -2,-0.3 -51,-0.2 -0.361 54.8-106.4 -63.4 152.5 105.7 103.4 34.3 86 82 A F - 0 0 36 -53,-0.6 2,-0.4 -52,-0.1 -1,-0.1 -0.752 36.3-173.1 -91.8 130.5 103.1 100.6 34.7 87 83 A L - 0 0 13 -2,-0.5 53,-0.2 1,-0.1 3,-0.0 -0.967 22.5-134.5-121.4 137.8 100.6 100.1 31.9 88 84 A H S S- 0 0 74 -2,-0.4 2,-0.3 51,-0.3 52,-0.1 0.800 70.5 -14.4 -63.7 -36.3 97.6 97.7 32.2 89 85 A Q E -G 139 0C 30 50,-1.3 50,-2.8 211,-0.0 2,-0.2 -0.980 59.4-110.4-162.5 167.9 97.7 95.8 29.0 90 86 A D E > -G 138 0C 35 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.639 34.8-109.4-104.9 166.2 99.0 95.5 25.4 91 87 A L H > S+ 0 0 0 46,-2.6 4,-2.7 43,-0.8 44,-0.2 0.842 115.8 58.5 -62.9 -33.7 97.1 96.0 22.1 92 88 A K H > S+ 0 0 68 42,-1.1 4,-2.2 45,-0.2 -1,-0.2 0.941 108.6 44.0 -61.1 -47.8 97.3 92.2 21.3 93 89 A K H > S+ 0 0 131 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.898 113.8 51.6 -64.0 -41.3 95.5 91.3 24.5 94 90 A F H X S+ 0 0 7 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.900 109.8 48.5 -63.9 -42.1 92.9 94.1 23.9 95 91 A M H >< S+ 0 0 16 -4,-2.7 3,-0.8 2,-0.2 4,-0.3 0.922 110.5 50.6 -65.7 -43.1 92.2 92.9 20.4 96 92 A D H >< S+ 0 0 91 -4,-2.2 3,-1.0 1,-0.3 4,-0.3 0.906 110.2 50.2 -60.2 -40.4 91.8 89.3 21.4 97 93 A A H 3< S+ 0 0 81 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.648 119.4 38.8 -71.6 -13.7 89.4 90.5 24.1 98 94 A S T XX S+ 0 0 15 -3,-0.8 4,-4.6 -4,-0.7 3,-1.0 0.219 84.5 108.3-117.7 11.1 87.5 92.5 21.4 99 95 A A T <4 S+ 0 0 34 -3,-1.0 -2,-0.1 -4,-0.3 -3,-0.1 0.837 77.4 49.5 -59.6 -38.1 87.9 89.9 18.6 100 96 A L T 34 S+ 0 0 171 -4,-0.3 -1,-0.2 1,-0.1 -2,-0.1 0.573 129.4 22.2 -81.2 -7.1 84.2 88.8 18.6 101 97 A T T <4 S- 0 0 106 -3,-1.0 -2,-0.2 3,-0.0 -1,-0.1 0.590 105.2-130.0-125.4 -31.8 83.0 92.4 18.4 102 98 A G < - 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