==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE INHIBITOR 01-MAY-08 3D0E . COMPND 2 MOLECULE: RAC-BETA SERINE/THREONINE-PROTEIN KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.O.CONCHA,A.SMALLWOOD . 648 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31185.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 395 61.0 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 . 88 13.6 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 . 4 0.6 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 . 37 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 162 25.0 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 2 4 2 0 2 0 4 0 0 2 0 2 0 0 0 0 2 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 . 6 2 2 0 2 4 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 . 0 0 2 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 1 146 A K 0 0 211 0, 0.0 2,-0.2 0, 0.0 73,-0.1 0.000 360.0 360.0 360.0 124.2 41.7 -6.8 2.0 2 147 A V - 0 0 28 71,-0.1 73,-0.2 2,-0.0 2,-0.2 -0.520 360.0-177.6 -76.5 134.2 39.4 -8.3 4.7 3 148 A T > - 0 0 52 -2,-0.2 3,-1.3 71,-0.1 4,-0.1 -0.751 40.9-100.6-128.7 173.2 41.0 -11.3 6.6 4 149 A M G > S+ 0 0 43 1,-0.3 3,-1.3 -2,-0.2 -1,-0.1 0.883 116.7 57.2 -62.7 -41.6 40.1 -13.8 9.3 5 150 A N G 3 S+ 0 0 109 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.381 84.8 82.0 -78.9 7.4 42.0 -11.9 12.1 6 151 A D G < S+ 0 0 62 -3,-1.3 21,-1.9 21,-0.1 22,-0.4 0.460 92.6 58.1 -81.7 -2.6 39.9 -8.8 11.5 7 152 A F E < S-A 26 0A 4 -3,-1.3 2,-0.4 19,-0.2 19,-0.2 -0.941 74.5-133.3-130.3 147.3 37.1 -10.4 13.6 8 153 A D E -A 25 0A 55 17,-2.7 17,-1.9 -2,-0.3 2,-0.7 -0.824 25.6-137.5 -90.0 141.6 36.6 -11.8 17.1 9 154 A Y E +A 24 0A 53 -2,-0.4 15,-0.2 15,-0.2 294,-0.1 -0.894 34.4 161.3-109.5 109.8 34.8 -15.2 17.2 10 155 A L E + 0 0 51 13,-2.5 2,-0.3 -2,-0.7 14,-0.2 0.912 51.7 1.3-102.7 -52.4 32.3 -15.2 19.9 11 156 A K E -A 23 0A 66 12,-1.2 12,-3.3 291,-0.1 2,-0.5 -0.999 59.7-118.8-148.2 140.6 29.6 -17.9 19.6 12 157 A L E +A 22 0A 7 289,-0.6 10,-0.2 -2,-0.3 289,-0.2 -0.696 28.4 179.0 -77.6 121.1 28.6 -20.8 17.3 13 158 A L E - 0 0 10 8,-2.3 282,-0.3 -2,-0.5 2,-0.3 0.767 63.6 -15.1 -93.2 -32.9 25.1 -19.9 15.9 14 159 A G E -A 21 0A 14 7,-1.6 7,-2.9 284,-0.2 -1,-0.4 -0.960 55.9-164.9-170.4 153.3 24.7 -23.0 13.6 15 160 A K E +A 20 0A 97 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.997 16.0 150.4-147.4 144.7 26.6 -25.8 12.0 16 161 A G - 0 0 32 3,-2.9 3,-0.5 -2,-0.3 -2,-0.0 -0.889 62.8 -79.0-154.5-173.3 26.0 -28.4 9.2 17 162 A T S S+ 0 0 49 -2,-0.3 3,-0.1 1,-0.2 314,-0.0 0.801 126.0 62.5 -66.1 -28.5 27.8 -30.4 6.6 18 163 A F S S- 0 0 80 1,-0.2 21,-0.5 20,-0.1 2,-0.3 0.878 120.8 -92.9 -56.4 -43.6 27.9 -27.2 4.5 19 164 A G - 0 0 16 -3,-0.5 -3,-2.9 19,-0.2 2,-0.3 -0.960 49.4 -65.5 155.6-148.2 30.0 -25.4 7.1 20 165 A K E -AB 15 37A 21 17,-2.1 17,-3.4 -2,-0.3 2,-0.4 -0.968 20.7-143.3-144.8 156.3 29.4 -23.1 10.1 21 166 A V E -AB 14 36A 33 -7,-2.9 -8,-2.3 -2,-0.3 -7,-1.6 -0.988 23.4-171.4-122.0 129.0 28.0 -19.8 11.1 22 167 A I E -AB 12 35A 4 13,-2.4 13,-2.7 -2,-0.4 2,-0.6 -0.951 27.6-122.4-125.1 140.9 29.6 -17.8 13.9 23 168 A L E -AB 11 34A 0 -12,-3.3 -13,-2.5 -2,-0.4 -12,-1.2 -0.743 45.2-178.7 -76.2 117.7 28.6 -14.6 15.8 24 169 A V E -AB 9 33A 0 9,-2.8 9,-2.2 -2,-0.6 2,-0.4 -0.814 27.1-139.1-120.1 159.3 31.6 -12.3 15.3 25 170 A R E -AB 8 32A 78 -17,-1.9 -17,-2.7 -2,-0.3 2,-0.7 -0.981 23.2-129.0-114.7 128.5 32.6 -8.8 16.4 26 171 A E E > -A 7 0A 15 5,-2.9 4,-3.3 -2,-0.4 5,-0.4 -0.716 17.6-148.7 -76.6 116.0 34.4 -6.6 13.8 27 172 A K T 4 S+ 0 0 112 -21,-1.9 -1,-0.2 -2,-0.7 -20,-0.1 0.881 90.5 51.9 -54.6 -46.1 37.5 -5.4 15.7 28 173 A A T 4 S+ 0 0 95 -22,-0.4 -1,-0.2 1,-0.2 -21,-0.1 0.865 126.9 19.2 -62.2 -42.5 37.7 -2.0 13.9 29 174 A T T 4 S- 0 0 80 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.647 91.1-130.5-104.5 -22.5 34.1 -0.9 14.6 30 175 A G < + 0 0 36 -4,-3.3 2,-0.2 1,-0.3 -3,-0.1 0.638 60.2 140.2 73.7 15.3 33.0 -3.1 17.5 31 176 A R - 0 0 152 -5,-0.4 -5,-2.9 1,-0.0 2,-0.4 -0.614 49.8-122.3 -91.0 153.8 29.8 -4.0 15.6 32 177 A Y E +B 25 0A 68 -2,-0.2 54,-0.5 -7,-0.2 2,-0.3 -0.765 35.4 161.1-103.4 139.4 28.4 -7.5 15.6 33 178 A Y E -B 24 0A 16 -9,-2.2 -9,-2.8 -2,-0.4 2,-0.4 -0.892 37.8-110.7-140.6 168.8 27.7 -9.6 12.5 34 179 A A E -BC 23 84A 6 50,-2.7 50,-3.0 -2,-0.3 2,-0.5 -0.889 28.4-156.5-100.4 139.6 27.2 -13.3 11.6 35 180 A M E -BC 22 83A 0 -13,-2.7 -13,-2.4 -2,-0.4 2,-0.6 -0.963 4.4-156.8-120.8 116.6 29.9 -15.0 9.6 36 181 A K E -BC 21 82A 14 46,-2.4 46,-2.5 -2,-0.5 2,-0.5 -0.812 15.3-164.6 -88.3 119.7 29.2 -18.0 7.4 37 182 A I E -BC 20 81A 14 -17,-3.4 -17,-2.1 -2,-0.6 2,-0.4 -0.943 8.3-178.5-113.3 119.8 32.4 -20.0 6.9 38 183 A L E - C 0 80A 9 42,-2.7 42,-2.6 -2,-0.5 2,-0.5 -0.926 24.9-127.8-117.6 140.9 32.6 -22.6 4.2 39 184 A R E > - C 0 79A 24 -21,-0.5 4,-2.0 -2,-0.4 3,-0.3 -0.755 10.2-145.4 -86.3 129.6 35.6 -24.9 3.3 40 185 A K H > S+ 0 0 6 38,-1.9 4,-2.8 -2,-0.5 5,-0.2 0.877 98.8 60.5 -60.1 -40.6 36.6 -24.8 -0.3 41 186 A E H > S+ 0 0 99 37,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.894 108.4 42.9 -51.6 -47.0 37.5 -28.5 -0.2 42 187 A V H > S+ 0 0 23 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.906 113.2 51.5 -69.4 -43.3 33.9 -29.4 0.7 43 188 A I H <>S+ 0 0 9 -4,-2.0 5,-2.6 2,-0.2 4,-0.3 0.900 112.8 45.4 -62.0 -43.2 32.3 -27.0 -1.8 44 189 A I H ><5S+ 0 0 90 -4,-2.8 3,-1.6 1,-0.2 -2,-0.2 0.944 112.1 50.6 -66.4 -49.7 34.4 -28.4 -4.7 45 190 A A H 3<5S+ 0 0 50 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.850 112.1 48.6 -55.2 -37.4 33.8 -32.1 -3.7 46 191 A K T 3<5S- 0 0 31 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.469 110.7-121.4 -84.8 -2.5 30.1 -31.4 -3.6 47 192 A D T < 5S+ 0 0 118 -3,-1.6 -3,-0.2 -4,-0.3 4,-0.1 0.909 74.2 127.9 60.9 45.1 30.0 -29.6 -7.0 48 193 A E >< + 0 0 56 -5,-2.6 4,-2.2 -6,-0.1 5,-0.2 0.097 26.8 110.5-115.5 20.6 28.5 -26.5 -5.4 49 194 A V H > S+ 0 0 55 -6,-0.3 4,-2.2 1,-0.2 5,-0.2 0.967 81.7 44.1 -62.1 -54.1 31.1 -24.0 -6.8 50 195 A A H > S+ 0 0 72 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.840 113.2 52.6 -58.9 -38.3 28.6 -22.2 -9.1 51 196 A H H > S+ 0 0 20 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.905 111.4 45.7 -64.6 -42.1 25.9 -22.1 -6.4 52 197 A T H X S+ 0 0 10 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.828 112.1 50.0 -73.0 -35.1 28.3 -20.5 -3.9 53 198 A V H X S+ 0 0 13 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.927 111.3 50.7 -66.8 -43.9 29.6 -17.9 -6.3 54 199 A T H X S+ 0 0 18 -4,-2.1 4,-3.0 -5,-0.2 5,-0.3 0.873 102.2 61.3 -57.7 -41.2 26.0 -17.1 -7.2 55 200 A E H X S+ 0 0 8 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.926 111.5 38.4 -53.4 -49.0 25.2 -16.7 -3.5 56 201 A S H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.950 114.7 53.1 -65.6 -50.5 27.7 -13.8 -3.3 57 202 A R H X S+ 0 0 75 -4,-2.7 4,-0.7 1,-0.2 -2,-0.2 0.882 111.4 46.0 -56.8 -42.3 26.8 -12.3 -6.7 58 203 A V H >X S+ 0 0 4 -4,-3.0 4,-1.5 1,-0.2 3,-1.3 0.964 112.5 49.8 -64.9 -50.5 23.1 -12.2 -5.9 59 204 A L H 3< S+ 0 0 16 -4,-1.8 11,-0.4 -5,-0.3 -2,-0.2 0.769 101.2 64.8 -59.8 -29.1 23.7 -10.7 -2.4 60 205 A Q H 3< S+ 0 0 37 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.816 115.1 28.6 -63.9 -29.9 26.0 -8.0 -3.8 61 206 A N H << S+ 0 0 94 -3,-1.3 2,-0.3 -4,-0.7 -2,-0.2 0.580 98.0 97.9-111.3 -12.9 23.1 -6.4 -5.8 62 207 A T < + 0 0 11 -4,-1.5 2,-0.3 2,-0.0 59,-0.0 -0.589 40.2 172.9 -80.3 137.2 20.0 -7.2 -3.8 63 208 A R + 0 0 210 -2,-0.3 5,-0.1 6,-0.1 6,-0.0 -0.882 19.3 129.7-146.1 115.9 18.5 -4.6 -1.4 64 209 A H > - 0 0 23 3,-0.3 3,-1.7 -2,-0.3 53,-0.0 -0.963 60.8-113.9-161.4 141.9 15.2 -5.2 0.3 65 210 A P T 3 S+ 0 0 34 0, 0.0 4,-0.1 0, 0.0 78,-0.0 0.779 114.1 45.2 -55.5 -29.5 14.1 -4.9 4.0 66 211 A F T 3 S+ 0 0 0 47,-0.1 80,-2.7 79,-0.1 2,-0.4 0.171 95.0 86.1-108.1 16.5 13.4 -8.6 4.4 67 212 A L B < S-f 146 0B 4 -3,-1.7 -3,-0.3 78,-0.2 80,-0.1 -0.964 87.9-108.7-110.0 134.8 16.6 -10.0 2.7 68 213 A T - 0 0 8 78,-2.2 2,-0.4 -2,-0.4 -2,-0.1 -0.373 35.2-130.0 -59.8 132.2 19.7 -10.4 4.8 69 214 A A - 0 0 44 -4,-0.1 16,-1.9 -2,-0.1 2,-0.5 -0.734 12.1-135.7 -91.0 133.8 22.3 -7.8 3.8 70 215 A L E -D 84 0A 9 -11,-0.4 14,-0.3 -2,-0.4 3,-0.1 -0.778 20.5-179.7 -88.5 127.6 25.9 -8.9 3.0 71 216 A K E - 0 0 50 12,-2.8 251,-2.4 -2,-0.5 2,-0.3 0.910 69.1 -1.1 -87.8 -56.8 28.7 -6.7 4.5 72 217 A Y E -DE 83 321A 26 11,-1.5 11,-3.2 249,-0.2 2,-0.4 -0.989 48.5-164.1-134.0 146.6 31.7 -8.6 3.1 73 218 A A E +DE 82 320A 1 247,-1.8 247,-1.3 -2,-0.3 2,-0.3 -0.995 33.5 152.5-118.3 123.6 32.5 -11.7 1.0 74 219 A F E -D 81 0A 8 7,-2.6 7,-3.7 -2,-0.4 2,-0.3 -0.922 24.6-150.1-143.9 172.2 36.1 -12.8 1.3 75 220 A Q E -D 80 0A 23 243,-0.4 5,-0.2 -2,-0.3 2,-0.2 -0.967 4.5-159.3-144.8 154.6 38.3 -15.9 1.1 76 221 A T - 0 0 31 3,-2.5 3,-0.1 -2,-0.3 -73,-0.0 -0.596 53.9 -77.6-118.2-174.8 41.4 -17.5 2.4 77 222 A H S S+ 0 0 139 1,-0.2 3,-0.0 -2,-0.2 -2,-0.0 0.792 130.8 11.7 -56.9 -30.1 43.6 -20.3 0.9 78 223 A D S S+ 0 0 22 -38,-0.1 -38,-1.9 -39,-0.0 -37,-0.5 0.319 120.9 64.7-131.7 8.6 41.0 -22.9 2.1 79 224 A R E -C 39 0A 26 -40,-0.2 -3,-2.5 -39,-0.1 2,-0.4 -0.932 52.8-152.0-136.7 156.6 37.9 -21.0 3.1 80 225 A L E -CD 38 75A 0 -42,-2.6 -42,-2.7 -2,-0.3 2,-0.4 -0.992 22.1-161.7-121.8 134.0 35.1 -18.7 1.9 81 226 A C E -CD 37 74A 0 -7,-3.7 -7,-2.6 -2,-0.4 2,-0.6 -0.973 12.6-167.1-127.6 125.7 33.6 -16.2 4.3 82 227 A F E -CD 36 73A 3 -46,-2.5 -46,-2.4 -2,-0.4 2,-0.6 -0.949 7.9-163.7-103.0 119.6 30.3 -14.3 4.2 83 228 A V E +CD 35 72A 0 -11,-3.2 -12,-2.8 -2,-0.6 -11,-1.5 -0.929 28.9 153.6-101.5 122.3 30.0 -11.5 6.8 84 229 A M E -CD 34 70A 30 -50,-3.0 -50,-2.7 -2,-0.6 -14,-0.2 -0.862 47.5 -59.4-143.6 171.4 26.3 -10.5 7.1 85 230 A E - 0 0 78 -16,-1.9 2,-0.6 -2,-0.3 -52,-0.2 -0.319 51.1-125.1 -55.3 129.7 23.6 -9.0 9.3 86 231 A Y - 0 0 17 -54,-0.5 2,-1.4 1,-0.1 54,-0.2 -0.718 14.7-144.7 -77.8 116.7 23.1 -10.9 12.6 87 232 A A > - 0 0 8 -2,-0.6 3,-1.8 1,-0.2 51,-0.2 -0.717 16.2-170.6 -84.0 91.1 19.5 -11.8 12.8 88 233 A N T 3 S+ 0 0 24 -2,-1.4 205,-0.4 1,-0.3 51,-0.2 0.730 76.6 63.4 -56.7 -29.1 19.1 -11.5 16.6 89 234 A G T 3 S- 0 0 0 49,-2.1 -1,-0.3 1,-0.2 50,-0.2 0.430 96.6-142.1 -80.4 -0.8 15.7 -13.0 16.7 90 235 A G < - 0 0 0 -3,-1.8 48,-2.1 48,-0.4 -1,-0.2 -0.099 38.0 -33.5 70.4-171.7 16.7 -16.5 15.4 91 236 A E B > -G 137 0B 50 202,-0.5 4,-1.4 46,-0.2 3,-0.5 -0.535 43.5-127.5 -82.3 148.2 14.9 -18.8 12.9 92 237 A L H > S+ 0 0 0 44,-3.1 4,-2.9 41,-0.8 5,-0.3 0.816 112.4 65.9 -60.2 -31.0 11.1 -19.2 12.7 93 238 A F H > S+ 0 0 102 40,-1.1 4,-2.2 43,-0.3 -1,-0.2 0.913 100.3 49.9 -54.2 -44.5 11.9 -22.9 13.1 94 239 A F H > S+ 0 0 33 -3,-0.5 4,-1.4 39,-0.2 -2,-0.2 0.922 114.0 43.5 -58.4 -49.0 13.1 -22.1 16.6 95 240 A H H X S+ 0 0 1 -4,-1.4 4,-3.0 2,-0.2 5,-0.2 0.865 114.7 47.7 -70.3 -39.8 9.9 -20.1 17.5 96 241 A L H X S+ 0 0 13 -4,-2.9 4,-2.7 2,-0.2 -1,-0.2 0.852 109.2 54.7 -70.1 -35.6 7.5 -22.6 15.9 97 242 A S H < S+ 0 0 51 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.848 115.8 40.2 -64.5 -34.1 9.2 -25.5 17.7 98 243 A R H < S+ 0 0 151 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.940 127.4 30.8 -74.7 -52.2 8.7 -23.6 21.0 99 244 A E H < S- 0 0 71 -4,-3.0 2,-1.5 -5,-0.1 -3,-0.2 0.618 87.4-149.9 -89.4 -17.2 5.2 -22.3 20.4 100 245 A R S < S+ 0 0 158 -4,-2.7 2,-0.3 -5,-0.2 -4,-0.1 -0.164 71.7 26.3 77.3 -42.1 3.9 -25.2 18.2 101 246 A V - 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