==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-FEB-11 3QKL . COMPND 2 MOLECULE: RAC-ALPHA SERINE/THREONINE-PROTEIN KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.C.KALLAN,K.L.SPENCER,J.F.BLAKE,R.XU,J.HEIZER,J.R.BENCSIK, . 328 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15887.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 60.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 15.2 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 0.6 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 . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 2 2 1 0 1 0 2 0 0 1 0 1 0 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 . 3 2 1 0 1 0 2 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 . 1 0 1 0 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 1 144 A R 0 0 235 0, 0.0 2,-0.2 0, 0.0 315,-0.1 0.000 360.0 360.0 360.0 -62.4 3.1 7.1 -1.7 2 145 A V - 0 0 21 313,-0.2 2,-0.2 71,-0.2 313,-0.1 -0.595 360.0-171.0-112.2 162.4 0.1 4.7 -1.2 3 146 A T > - 0 0 74 -2,-0.2 3,-1.6 71,-0.1 4,-0.1 -0.733 49.9 -82.7-129.3 179.7 -3.7 4.5 -1.7 4 147 A M G > S+ 0 0 45 1,-0.2 3,-1.0 -2,-0.2 72,-0.0 0.807 123.8 60.6 -53.4 -34.1 -6.6 2.1 -0.8 5 148 A N G 3 S+ 0 0 117 1,-0.2 -1,-0.2 3,-0.0 22,-0.0 0.488 83.7 74.9 -81.6 -1.6 -5.7 0.1 -3.9 6 149 A E G < S+ 0 0 72 -3,-1.6 21,-2.0 21,-0.1 22,-0.4 0.406 95.7 66.4 -83.2 4.8 -2.1 -0.8 -2.9 7 150 A F E < -A 26 0A 4 -3,-1.0 2,-0.4 19,-0.2 19,-0.2 -0.943 68.7-140.9-133.2 144.6 -3.7 -3.3 -0.4 8 151 A E E -A 25 0A 82 17,-2.6 17,-1.9 -2,-0.3 2,-0.7 -0.879 25.0-137.6 -95.4 138.7 -5.6 -6.5 -0.2 9 152 A Y E +A 24 0A 70 -2,-0.4 15,-0.2 15,-0.2 295,-0.2 -0.862 35.7 159.2-105.7 105.3 -8.3 -6.6 2.6 10 153 A L E + 0 0 57 13,-2.4 2,-0.4 -2,-0.7 294,-0.2 0.958 51.5 6.5 -97.8 -66.9 -8.2 -10.0 4.3 11 154 A K E -A 23 0A 67 12,-1.1 12,-3.2 292,-0.1 2,-0.5 -0.960 61.5-122.8-130.1 139.1 -9.6 -10.2 7.9 12 155 A L E -A 22 0A 8 290,-0.5 10,-0.2 -2,-0.4 290,-0.2 -0.709 25.6-179.3 -75.3 122.7 -11.5 -7.8 10.2 13 156 A L E - 0 0 11 8,-3.0 283,-0.3 -2,-0.5 2,-0.3 0.846 62.1 -25.7 -90.0 -43.3 -9.5 -7.4 13.4 14 157 A G E -A 21 0A 18 7,-1.6 7,-2.6 285,-0.1 -1,-0.4 -0.987 51.3-153.5-163.4 167.4 -11.9 -5.1 15.2 15 158 A K E +A 20 0A 99 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.997 19.0 158.2-148.0 141.1 -14.6 -2.4 14.8 16 159 A G E > -A 19 0A 49 3,-3.1 3,-0.9 -2,-0.3 -2,-0.0 -0.807 58.2 -65.8-145.2-169.6 -15.8 0.5 16.9 17 160 A T T 3 S+ 0 0 99 1,-0.2 3,-0.1 -2,-0.2 22,-0.1 0.813 129.0 42.3 -52.1 -39.4 -17.6 3.8 16.7 18 161 A F T 3 S- 0 0 63 1,-0.1 21,-2.6 24,-0.1 2,-0.3 0.560 123.5 -77.2 -92.2 -12.2 -14.9 5.5 14.7 19 162 A G E < -AB 16 38A 16 -3,-0.9 -3,-3.1 19,-0.2 2,-0.3 -0.992 52.4 -68.6 154.9-142.9 -14.1 2.7 12.3 20 163 A K E -AB 15 37A 35 17,-1.9 17,-3.2 -2,-0.3 2,-0.5 -0.934 18.9-129.8-148.7 161.3 -12.3 -0.6 11.9 21 164 A V E -AB 14 36A 41 -7,-2.6 -8,-3.0 -2,-0.3 -7,-1.6 -0.994 28.4-171.5-118.7 125.4 -9.0 -2.3 11.9 22 165 A I E -AB 12 35A 0 13,-2.1 13,-2.8 -2,-0.5 2,-0.5 -0.952 27.3-123.8-120.1 132.3 -8.4 -4.8 9.0 23 166 A L E -AB 11 34A 0 -12,-3.2 -13,-2.4 -2,-0.4 -12,-1.1 -0.679 44.9-178.5 -69.1 119.8 -5.5 -7.2 8.4 24 167 A V E -AB 9 33A 0 9,-2.5 9,-2.1 -2,-0.5 2,-0.4 -0.798 25.1-139.8-121.5 162.2 -4.2 -6.2 5.0 25 168 A K E -AB 8 32A 44 -17,-1.9 -17,-2.6 -2,-0.3 2,-0.7 -0.996 21.9-126.5-123.1 131.7 -1.5 -7.3 2.6 26 169 A E E >> -A 7 0A 9 5,-3.1 4,-2.8 -2,-0.4 3,-0.9 -0.698 16.9-149.0 -77.0 115.3 0.7 -4.9 0.7 27 170 A K T 34 S+ 0 0 105 -21,-2.0 -1,-0.2 -2,-0.7 -20,-0.1 0.875 92.9 49.3 -51.4 -46.2 0.4 -5.9 -3.0 28 171 A A T 34 S+ 0 0 94 -22,-0.4 -1,-0.2 1,-0.2 -21,-0.1 0.685 126.0 22.8 -71.6 -23.1 3.9 -4.8 -3.9 29 172 A T T <4 S- 0 0 62 -3,-0.9 -2,-0.2 2,-0.2 -1,-0.2 0.576 89.1-128.5-120.5 -15.1 5.8 -6.5 -1.0 30 173 A G < + 0 0 37 -4,-2.8 2,-0.2 1,-0.3 -3,-0.1 0.396 62.5 142.2 72.7 -2.5 3.6 -9.4 0.2 31 174 A R - 0 0 146 -5,-0.3 -5,-3.1 -6,-0.1 2,-0.3 -0.461 47.6-131.5 -73.6 140.0 4.0 -7.9 3.7 32 175 A Y E +B 25 0A 68 -7,-0.2 54,-0.6 -2,-0.2 2,-0.3 -0.702 31.9 164.6 -92.6 142.5 1.1 -8.0 6.2 33 176 A Y E -BC 24 85A 18 -9,-2.1 -9,-2.5 -2,-0.3 2,-0.5 -0.870 37.8-112.0-141.0 171.0 0.0 -4.9 8.2 34 177 A A E -BC 23 84A 9 50,-3.4 50,-3.3 -2,-0.3 2,-0.6 -0.978 28.7-156.5-109.3 124.1 -3.0 -3.7 10.2 35 178 A M E -BC 22 83A 0 -13,-2.8 -13,-2.1 -2,-0.5 2,-0.6 -0.901 2.9-154.5-105.9 115.4 -4.9 -0.8 8.6 36 179 A K E -BC 21 82A 17 46,-3.1 46,-2.3 -2,-0.6 2,-0.6 -0.807 13.2-166.0 -86.5 120.1 -6.9 1.4 10.9 37 180 A I E -BC 20 81A 1 -17,-3.2 -17,-1.9 -2,-0.6 2,-0.3 -0.922 5.3-171.3-116.4 106.4 -9.7 3.0 8.8 38 181 A L E -BC 19 80A 17 42,-2.9 42,-2.0 -2,-0.6 2,-0.7 -0.768 25.1-121.3-102.4 142.6 -11.6 5.9 10.4 39 182 A K E > - C 0 79A 51 -21,-2.6 4,-2.5 -2,-0.3 3,-0.4 -0.722 15.7-151.1 -82.2 114.4 -14.8 7.6 9.2 40 183 A K H > S+ 0 0 5 38,-1.7 4,-2.7 -2,-0.7 5,-0.2 0.873 95.2 54.0 -53.1 -42.2 -14.0 11.3 8.6 41 184 A E H > S+ 0 0 124 37,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.883 110.5 45.9 -62.3 -41.0 -17.6 12.3 9.4 42 185 A V H > S+ 0 0 30 -3,-0.4 4,-2.4 2,-0.2 6,-0.2 0.929 112.1 51.3 -64.7 -48.6 -17.6 10.5 12.8 43 186 A I H <>S+ 0 0 1 -4,-2.5 5,-3.4 1,-0.2 6,-0.5 0.925 115.8 41.4 -56.1 -48.3 -14.2 12.0 13.7 44 187 A V H ><5S+ 0 0 52 -4,-2.7 3,-1.4 3,-0.2 -2,-0.2 0.942 114.1 52.3 -62.2 -48.7 -15.5 15.5 12.8 45 188 A A H 3<5S+ 0 0 81 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.801 114.5 42.3 -59.6 -33.1 -18.9 14.9 14.5 46 189 A K T 3<5S- 0 0 118 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.351 113.3-116.9 -98.2 3.1 -17.2 13.7 17.8 47 190 A D T < 5S+ 0 0 141 -3,-1.4 3,-0.2 -4,-0.2 -3,-0.2 0.865 71.4 137.0 66.6 40.2 -14.6 16.5 17.7 48 191 A E >< + 0 0 45 -5,-3.4 4,-2.4 -6,-0.2 5,-0.2 0.311 30.5 105.5-100.4 5.4 -11.8 13.9 17.3 49 192 A V H > S+ 0 0 47 -6,-0.5 4,-2.1 1,-0.2 5,-0.2 0.905 80.1 45.4 -58.1 -50.2 -9.8 15.7 14.7 50 193 A A H > S+ 0 0 69 -3,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.858 112.3 54.1 -65.7 -33.9 -6.9 17.0 16.9 51 194 A H H > S+ 0 0 37 2,-0.2 4,-3.5 -4,-0.2 -2,-0.2 0.935 107.9 48.9 -61.9 -48.1 -6.6 13.5 18.5 52 195 A T H X S+ 0 0 9 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.905 113.0 47.0 -59.7 -42.7 -6.2 11.8 15.1 53 196 A L H X S+ 0 0 33 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.855 112.6 50.8 -68.6 -35.4 -3.5 14.3 14.1 54 197 A T H X S+ 0 0 21 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.949 108.8 50.1 -64.2 -50.0 -1.8 13.8 17.4 55 198 A E H X S+ 0 0 8 -4,-3.5 4,-2.7 1,-0.2 5,-0.2 0.937 110.9 51.5 -53.4 -45.3 -1.8 10.0 17.1 56 199 A N H X S+ 0 0 4 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.927 112.5 43.9 -56.2 -48.3 -0.3 10.5 13.6 57 200 A R H X S+ 0 0 104 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.911 113.7 49.6 -66.2 -45.7 2.5 12.7 14.8 58 201 A V H X S+ 0 0 3 -4,-2.8 4,-1.1 2,-0.2 -1,-0.2 0.929 112.9 47.1 -62.0 -45.0 3.3 10.6 17.8 59 202 A L H < S+ 0 0 1 -4,-2.7 3,-0.5 -5,-0.3 11,-0.4 0.934 115.1 46.8 -59.2 -46.5 3.4 7.4 15.7 60 203 A Q H < S+ 0 0 40 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.893 115.0 45.3 -60.3 -46.1 5.6 9.1 13.0 61 204 A N H < S+ 0 0 82 -4,-2.7 2,-0.4 -5,-0.2 -1,-0.2 0.550 99.8 83.8 -78.9 -12.6 8.1 10.6 15.5 62 205 A S < + 0 0 5 -4,-1.1 2,-0.3 -3,-0.5 59,-0.0 -0.781 44.1 175.7-103.5 139.6 8.5 7.5 17.7 63 206 A R + 0 0 147 -2,-0.4 5,-0.1 6,-0.1 3,-0.0 -0.877 28.3 133.1-135.1 103.6 10.9 4.6 17.1 64 207 A H > - 0 0 16 -2,-0.3 3,-1.4 3,-0.3 53,-0.0 -0.992 60.0-122.5-151.7 141.7 10.9 2.1 20.0 65 208 A P T 3 S+ 0 0 23 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.816 113.6 43.5 -55.2 -30.0 10.7 -1.8 20.2 66 209 A F T 3 S+ 0 0 0 47,-0.1 81,-3.1 80,-0.1 2,-0.5 0.349 96.9 85.0-106.5 12.0 7.5 -1.6 22.4 67 210 A L B < S-f 147 0B 3 -3,-1.4 -3,-0.3 79,-0.2 81,-0.1 -0.927 90.0-105.4-106.6 133.5 5.6 1.1 20.5 68 211 A T - 0 0 10 79,-2.4 2,-0.3 -2,-0.5 -6,-0.1 -0.334 39.3-131.5 -52.7 125.6 3.4 0.2 17.5 69 212 A A - 0 0 27 -4,-0.1 16,-2.5 -6,-0.0 2,-0.4 -0.625 11.1-144.2 -85.8 142.2 5.2 1.2 14.3 70 213 A L E +D 84 0A 9 -11,-0.4 14,-0.2 -2,-0.3 3,-0.1 -0.886 20.6 173.7-105.0 132.8 3.5 3.2 11.5 71 214 A K E + 0 0 56 12,-3.0 246,-2.9 -2,-0.4 2,-0.3 0.798 66.9 7.4-101.3 -48.6 4.4 2.5 7.8 72 215 A Y E -DE 83 316A 20 11,-1.5 11,-3.4 244,-0.2 2,-0.4 -0.995 49.0-172.9-138.4 142.5 1.8 4.7 5.9 73 216 A S E +DE 82 315A 3 242,-2.2 242,-2.9 -2,-0.3 2,-0.3 -0.986 24.9 145.7-123.4 141.9 -0.8 7.3 6.5 74 217 A F E -D 81 0A 7 7,-1.8 7,-2.8 -2,-0.4 2,-0.3 -0.944 27.1-141.9-156.8 174.3 -3.1 8.5 3.8 75 218 A Q E -D 80 0A 26 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.939 3.8-157.4-139.2 157.3 -6.7 9.7 3.3 76 219 A T - 0 0 33 3,-2.6 5,-0.0 -2,-0.3 -36,-0.0 -0.529 51.2 -81.3-112.8-170.3 -9.7 9.5 1.0 77 220 A H S S+ 0 0 153 -2,-0.2 3,-0.0 1,-0.2 -2,-0.0 0.853 130.9 13.3 -57.7 -38.9 -12.7 11.8 0.6 78 221 A D S S+ 0 0 67 -38,-0.1 -38,-1.7 -39,-0.0 2,-0.3 0.253 120.2 71.1-124.9 10.2 -14.4 10.1 3.5 79 222 A R E -C 39 0A 47 -40,-0.2 -3,-2.6 -39,-0.1 2,-0.4 -0.966 49.7-159.0-137.9 148.4 -11.6 8.0 5.2 80 223 A L E -CD 38 75A 0 -42,-2.0 -42,-2.9 -2,-0.3 2,-0.4 -0.996 22.4-164.0-118.6 131.0 -8.4 8.2 7.3 81 224 A C E -CD 37 74A 0 -7,-2.8 -7,-1.8 -2,-0.4 2,-0.5 -0.971 14.8-172.4-127.2 126.9 -6.1 5.3 7.1 82 225 A F E -CD 36 73A 0 -46,-2.3 -46,-3.1 -2,-0.4 2,-0.8 -0.985 10.9-159.0-111.4 120.6 -3.2 4.3 9.3 83 226 A V E +CD 35 72A 0 -11,-3.4 -12,-3.0 -2,-0.5 -11,-1.5 -0.887 26.3 171.1-100.3 102.8 -1.1 1.3 8.1 84 227 A M E -CD 34 70A 19 -50,-3.3 -50,-3.4 -2,-0.8 -14,-0.2 -0.726 41.6 -81.3-111.5 159.0 0.6 -0.0 11.2 85 228 A E E -C 33 0A 100 -16,-2.5 2,-0.4 -2,-0.3 -52,-0.2 -0.313 51.6-114.3 -54.7 140.1 2.7 -3.1 11.9 86 229 A Y - 0 0 37 -54,-0.6 2,-0.7 -62,-0.1 55,-0.3 -0.672 21.4-158.4 -83.1 131.7 0.5 -6.2 12.5 87 230 A A > - 0 0 8 -2,-0.4 3,-1.6 53,-0.1 52,-0.2 -0.905 3.5-168.9-113.3 98.1 0.6 -7.7 16.0 88 231 A N T 3 S+ 0 0 16 -2,-0.7 206,-0.4 1,-0.3 52,-0.2 0.679 77.3 71.7 -65.3 -15.3 -0.6 -11.2 15.7 89 232 A G T 3 S- 0 0 0 50,-2.0 -1,-0.3 1,-0.2 51,-0.2 0.492 90.1-148.6 -79.4 -5.8 -0.9 -11.7 19.5 90 233 A G < - 0 0 0 -3,-1.6 49,-2.0 49,-0.3 2,-0.2 -0.215 40.4 -30.9 68.8-162.7 -3.9 -9.4 19.8 91 234 A E B >> -G 138 0B 44 203,-0.5 4,-1.3 47,-0.2 3,-0.8 -0.583 47.5-124.1 -87.9 150.0 -4.7 -7.3 23.0 92 235 A L H 3> S+ 0 0 0 45,-3.2 4,-3.0 42,-0.7 5,-0.3 0.836 115.7 65.7 -56.0 -34.9 -3.6 -8.2 26.5 93 236 A F H 3> S+ 0 0 17 41,-1.4 4,-1.1 44,-0.3 -1,-0.2 0.872 96.8 54.4 -53.3 -40.7 -7.4 -7.7 27.1 94 237 A F H <4 S+ 0 0 24 -3,-0.8 3,-0.3 40,-0.2 4,-0.2 0.952 113.0 41.6 -59.7 -49.7 -7.9 -10.8 24.9 95 238 A H H >X S+ 0 0 5 -4,-1.3 4,-2.9 1,-0.2 3,-1.8 0.924 114.4 48.7 -68.3 -48.4 -5.6 -13.0 27.0 96 239 A L H 3X S+ 0 0 18 -4,-3.0 4,-0.6 1,-0.3 -1,-0.2 0.648 103.2 63.3 -66.6 -16.5 -6.7 -11.7 30.4 97 240 A S H 3< S+ 0 0 44 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.599 117.4 29.7 -76.5 -11.5 -10.3 -12.3 29.3 98 241 A R H <4 S+ 0 0 144 -3,-1.8 -2,-0.2 -4,-0.2 -3,-0.1 0.735 126.6 37.7-117.8 -36.2 -9.3 -16.0 29.0 99 242 A E H < S- 0 0 86 -4,-2.9 2,-1.1 1,-0.1 -3,-0.2 0.736 78.5-154.9 -84.7 -35.0 -6.5 -16.6 31.7 100 243 A R S < S+ 0 0 171 -4,-0.6 2,-0.3 -5,-0.3 -4,-0.1 -0.226 71.9 29.0 79.4 -46.1 -7.8 -14.4 34.5 101 244 A V - 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