==== 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 3QKK . 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, . 337 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16036.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 62.9 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 . 52 15.4 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 . 3 0.9 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 . 22 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 24.6 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 1 3 1 0 1 0 2 0 0 1 0 1 0 0 0 0 0 0 1 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 . 2 2 2 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 0 216 0, 0.0 2,-0.4 0, 0.0 73,-0.1 0.000 360.0 360.0 360.0 144.4 23.7 -7.9 -10.0 2 145 A V + 0 0 29 71,-0.1 2,-0.2 3,-0.0 322,-0.0 -0.909 360.0 167.8-119.0 127.3 25.5 -5.3 -7.9 3 146 A T > - 0 0 46 -2,-0.4 3,-0.9 71,-0.1 4,-0.1 -0.747 50.3 -99.8-124.5 175.8 29.3 -4.7 -7.7 4 147 A M G > S+ 0 0 28 -2,-0.2 3,-1.3 1,-0.2 72,-0.0 0.704 115.9 69.3 -68.4 -22.8 31.5 -1.9 -6.2 5 148 A N G 3 S+ 0 0 122 1,-0.3 -1,-0.2 3,-0.0 22,-0.1 0.682 84.3 71.3 -70.3 -19.2 31.9 -0.5 -9.7 6 149 A E G < S+ 0 0 73 -3,-0.9 21,-2.2 21,-0.1 22,-0.4 0.498 95.5 65.1 -72.5 -6.2 28.3 0.6 -9.7 7 150 A F E < S-A 26 0A 4 -3,-1.3 2,-0.4 19,-0.2 19,-0.2 -0.889 70.9-140.9-122.2 149.5 29.0 3.3 -7.2 8 151 A E E -A 25 0A 91 17,-2.6 17,-2.1 -2,-0.3 2,-0.6 -0.943 25.4-135.3 -99.9 133.2 31.1 6.4 -7.1 9 152 A Y E +A 24 0A 39 -2,-0.4 15,-0.2 15,-0.2 295,-0.2 -0.825 35.4 160.8 -99.7 112.4 32.9 6.9 -3.7 10 153 A L E + 0 0 49 13,-2.3 2,-0.4 -2,-0.6 14,-0.2 0.931 50.9 3.9-102.0 -63.8 32.5 10.5 -2.4 11 154 A K E -A 23 0A 58 12,-1.1 12,-2.9 292,-0.1 2,-0.6 -0.988 59.6-123.2-135.4 141.7 33.1 11.2 1.3 12 155 A L E +A 22 0A 0 287,-0.4 10,-0.2 -2,-0.4 290,-0.2 -0.753 26.8 179.9 -79.2 121.8 34.2 9.1 4.3 13 156 A L E - 0 0 11 8,-2.8 2,-0.3 -2,-0.6 283,-0.3 0.788 63.2 -12.3 -90.0 -36.9 31.5 9.5 6.9 14 157 A G E -A 21 0A 19 7,-1.4 7,-2.2 285,-0.2 2,-0.4 -0.982 54.4-155.7-164.4 155.2 33.1 7.3 9.6 15 158 A K E +A 20 0A 108 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.998 21.5 151.9-142.2 134.3 35.8 4.7 10.3 16 159 A G E > -A 19 0A 49 3,-2.9 3,-1.1 -2,-0.4 -2,-0.0 -0.823 57.2 -66.8-145.4-173.8 36.3 2.0 12.8 17 160 A T T 3 S+ 0 0 98 1,-0.3 3,-0.1 -2,-0.2 25,-0.0 0.815 127.4 38.1 -44.4 -45.3 37.8 -1.4 13.7 18 161 A F T 3 S- 0 0 56 1,-0.1 21,-2.1 20,-0.1 2,-0.3 0.548 124.0 -75.2 -95.5 -7.7 35.8 -3.4 11.2 19 162 A G E < -AB 16 38A 19 -3,-1.1 -3,-2.9 19,-0.2 2,-0.3 -0.991 53.4 -67.8 152.8-145.7 35.7 -0.9 8.3 20 163 A K E -AB 15 37A 19 17,-2.5 17,-3.8 -2,-0.3 2,-0.4 -0.936 17.5-130.5-148.1 163.4 34.0 2.3 7.1 21 164 A V E -AB 14 36A 38 -7,-2.2 -8,-2.8 -2,-0.3 -7,-1.4 -0.995 30.1-170.0-118.0 123.8 30.9 4.1 6.0 22 165 A I E -AB 12 35A 0 13,-2.6 13,-3.6 -2,-0.4 2,-0.5 -0.946 26.5-124.3-119.1 133.4 31.2 6.1 2.7 23 166 A L E -AB 11 34A 0 -12,-2.9 -13,-2.3 -2,-0.4 -12,-1.1 -0.684 46.0-178.1 -68.6 121.6 28.8 8.5 1.2 24 167 A V E -AB 9 33A 0 9,-3.5 9,-2.8 -2,-0.5 2,-0.5 -0.860 28.5-141.9-127.5 156.6 28.2 7.0 -2.3 25 168 A K E -AB 8 32A 54 -17,-2.1 -17,-2.6 -2,-0.3 2,-0.7 -0.990 21.6-132.5-115.1 125.7 26.3 7.8 -5.5 26 169 A E E >> -A 7 0A 17 5,-2.7 4,-2.6 -2,-0.5 3,-0.6 -0.709 19.2-146.5 -69.9 112.2 24.8 4.9 -7.5 27 170 A K T 34 S+ 0 0 109 -21,-2.2 -1,-0.2 -2,-0.7 -20,-0.1 0.893 90.3 51.1 -45.3 -50.8 26.0 5.7 -11.1 28 171 A A T 34 S+ 0 0 94 -22,-0.4 -1,-0.2 1,-0.2 -21,-0.1 0.792 124.5 23.0 -63.2 -34.7 22.9 4.4 -12.9 29 172 A T T <4 S- 0 0 63 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.657 91.7-127.0-109.5 -25.1 20.3 6.2 -10.9 30 173 A G < + 0 0 34 -4,-2.6 2,-0.2 1,-0.3 -3,-0.1 0.544 60.3 145.0 78.9 9.2 22.0 9.3 -9.4 31 174 A R - 0 0 140 -5,-0.4 -5,-2.7 1,-0.0 2,-0.4 -0.566 45.1-129.7 -83.7 144.9 20.8 8.3 -5.9 32 175 A Y E +B 25 0A 73 -7,-0.2 54,-0.6 -2,-0.2 2,-0.3 -0.760 30.7 169.4 -97.7 137.4 22.9 8.9 -2.8 33 176 A Y E -BC 24 85A 20 -9,-2.8 -9,-3.5 -2,-0.4 2,-0.6 -0.933 37.2-121.5-134.1 164.0 23.6 6.2 -0.2 34 177 A A E -BC 23 84A 10 50,-2.7 50,-2.7 -2,-0.3 2,-0.7 -0.946 32.0-158.8 -98.3 116.8 25.7 5.5 2.8 35 178 A M E -BC 22 83A 0 -13,-3.6 -13,-2.6 -2,-0.6 2,-0.6 -0.877 3.2-155.0-100.9 117.2 27.7 2.3 2.0 36 179 A K E -BC 21 82A 18 46,-2.8 46,-2.3 -2,-0.7 2,-0.5 -0.790 12.8-166.1 -87.5 123.2 29.1 0.5 5.1 37 180 A I E -BC 20 81A 7 -17,-3.8 -17,-2.5 -2,-0.6 2,-0.4 -0.954 5.8-174.9-117.7 118.5 32.1 -1.5 4.1 38 181 A L E -BC 19 80A 20 42,-2.7 42,-2.2 -2,-0.5 2,-0.5 -0.907 25.2-124.5-114.9 138.0 33.5 -4.2 6.4 39 182 A K E > - C 0 79A 63 -21,-2.1 4,-2.2 -2,-0.4 40,-0.2 -0.721 13.3-149.2 -80.2 123.5 36.6 -6.3 6.0 40 183 A K H > S+ 0 0 2 38,-2.0 4,-2.4 -2,-0.5 5,-0.2 0.864 95.8 55.7 -56.0 -41.1 35.9 -10.1 6.1 41 184 A E H > S+ 0 0 78 37,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.870 109.1 45.1 -68.2 -38.1 39.2 -10.9 7.6 42 185 A V H > S+ 0 0 42 2,-0.2 4,-1.5 -3,-0.2 -1,-0.2 0.875 110.3 56.3 -70.9 -36.7 38.7 -8.6 10.6 43 186 A I H <>S+ 0 0 2 -4,-2.2 5,-2.8 1,-0.2 6,-0.3 0.947 113.2 40.3 -55.5 -52.1 35.2 -9.9 11.0 44 187 A V H ><5S+ 0 0 22 -4,-2.4 3,-1.6 271,-0.4 -2,-0.2 0.909 111.0 56.1 -63.2 -48.2 36.5 -13.5 11.3 45 188 A A H 3<5S+ 0 0 56 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.797 115.6 38.7 -56.6 -30.7 39.5 -12.6 13.5 46 189 A K T 3<5S- 0 0 108 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.151 112.1-115.3-109.9 12.3 37.3 -10.9 16.1 47 190 A D T < 5S+ 0 0 139 -3,-1.6 3,-0.3 1,-0.1 -3,-0.2 0.788 71.7 134.8 59.8 36.2 34.4 -13.4 15.9 48 191 A E >< + 0 0 38 -5,-2.8 4,-2.0 -6,-0.2 -4,-0.2 0.063 33.4 106.2-101.1 20.9 31.9 -11.0 14.5 49 192 A V H > S+ 0 0 49 -6,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.933 79.9 45.9 -67.5 -48.7 30.5 -13.3 11.9 50 193 A A H > S+ 0 0 64 -3,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.862 113.9 49.6 -65.1 -35.5 27.2 -14.1 13.6 51 194 A H H > S+ 0 0 34 2,-0.2 4,-2.5 -4,-0.2 -1,-0.2 0.886 108.2 52.6 -71.9 -40.3 26.6 -10.4 14.4 52 195 A T H X S+ 0 0 10 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.932 110.3 49.0 -56.1 -46.2 27.3 -9.3 10.8 53 196 A L H X S+ 0 0 29 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.831 110.4 50.6 -66.8 -35.6 24.7 -11.9 9.6 54 197 A T H X S+ 0 0 14 -4,-1.7 4,-3.4 2,-0.2 5,-0.3 0.916 108.0 52.0 -64.9 -47.7 22.1 -10.6 12.1 55 198 A E H X S+ 0 0 5 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.974 113.8 45.1 -48.8 -56.4 22.7 -7.0 11.0 56 199 A N H X S+ 0 0 2 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.932 115.4 46.9 -52.2 -51.8 22.1 -8.2 7.4 57 200 A R H X S+ 0 0 104 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.887 114.0 45.1 -62.6 -46.4 19.1 -10.3 8.4 58 201 A V H X S+ 0 0 3 -4,-3.4 4,-0.6 2,-0.2 -1,-0.2 0.893 112.6 52.2 -67.9 -41.2 17.3 -7.7 10.5 59 202 A L H >< S+ 0 0 3 -4,-2.8 3,-1.0 -5,-0.3 11,-0.4 0.961 114.3 42.3 -55.7 -51.3 18.0 -5.0 7.9 60 203 A Q H 3< S+ 0 0 47 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.833 116.6 49.0 -65.8 -31.7 16.4 -7.1 5.2 61 204 A N H 3< S+ 0 0 101 -4,-1.9 2,-0.4 -5,-0.2 -1,-0.2 0.416 100.1 81.9 -93.7 4.3 13.6 -8.2 7.4 62 205 A S << + 0 0 6 -3,-1.0 2,-0.3 -4,-0.6 8,-0.3 -0.885 40.6 169.5-114.9 141.6 12.6 -4.7 8.7 63 206 A R + 0 0 104 -2,-0.4 5,-0.1 6,-0.1 6,-0.1 -0.855 27.5 130.9-143.6 112.7 10.5 -1.9 7.3 64 207 A H > - 0 0 15 3,-0.4 3,-1.6 -2,-0.3 53,-0.0 -0.979 62.3-114.1-157.6 144.4 9.7 0.9 9.6 65 208 A P T 3 S+ 0 0 22 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.809 115.5 40.4 -52.8 -33.7 9.9 4.7 9.3 66 209 A F T 3 S+ 0 0 0 47,-0.1 81,-2.5 80,-0.1 2,-0.4 0.141 96.7 89.6-110.7 21.3 12.6 5.0 12.0 67 210 A L B < S-f 147 0B 5 -3,-1.6 -3,-0.4 79,-0.2 81,-0.1 -0.968 88.8-104.5-114.5 134.2 14.7 2.0 11.1 68 211 A T - 0 0 9 79,-2.1 2,-0.3 -2,-0.4 -6,-0.1 -0.348 38.2-134.1 -56.3 125.3 17.5 2.5 8.6 69 212 A A - 0 0 32 -4,-0.1 16,-2.3 -2,-0.1 2,-0.4 -0.684 9.8-142.7 -85.6 136.1 16.4 1.0 5.2 70 213 A L E +D 84 0A 3 -11,-0.4 14,-0.2 -2,-0.3 3,-0.1 -0.873 18.6 179.1 -99.8 129.4 18.8 -1.3 3.3 71 214 A K E - 0 0 63 12,-3.3 255,-3.0 -2,-0.4 2,-0.3 0.850 69.5 -3.0 -92.0 -47.7 18.8 -0.9 -0.5 72 215 A Y E -DE 83 325A 19 11,-1.4 11,-3.2 253,-0.2 -1,-0.4 -0.985 49.7-171.4-140.0 148.6 21.6 -3.5 -1.3 73 216 A S E +DE 82 324A 0 251,-1.6 251,-1.8 -2,-0.3 2,-0.3 -0.966 26.4 148.1-134.2 135.2 23.9 -5.9 0.4 74 217 A F E -DE 81 323A 13 7,-1.7 7,-2.9 -2,-0.4 2,-0.3 -0.877 28.2-136.2-148.1 177.6 26.5 -7.7 -1.6 75 218 A Q E -D 80 0A 19 247,-0.5 5,-0.2 -2,-0.3 2,-0.2 -0.971 6.4-159.3-143.6 154.2 30.1 -9.0 -1.1 76 219 A T - 0 0 39 3,-2.6 233,-0.1 -2,-0.3 5,-0.0 -0.569 52.1 -80.9-115.4-173.1 33.5 -9.2 -2.7 77 220 A H S S+ 0 0 71 1,-0.2 3,-0.0 -2,-0.2 232,-0.0 0.884 129.2 14.3 -59.3 -36.7 36.4 -11.5 -2.0 78 221 A D S S+ 0 0 21 -38,-0.1 -38,-2.0 -39,-0.0 -37,-0.4 0.421 120.5 62.9-122.0 1.4 37.5 -9.4 1.0 79 222 A R E -C 39 0A 42 -40,-0.2 -3,-2.6 -39,-0.1 2,-0.4 -0.940 53.0-152.2-134.3 152.0 34.6 -7.1 1.8 80 223 A L E -CD 38 75A 0 -42,-2.2 -42,-2.7 -2,-0.3 2,-0.5 -0.984 23.0-160.5-117.0 130.7 30.9 -7.0 2.8 81 224 A C E -CD 37 74A 0 -7,-2.9 -7,-1.7 -2,-0.4 2,-0.5 -0.963 14.0-173.4-121.7 126.4 28.9 -4.0 1.7 82 225 A F E -CD 36 73A 0 -46,-2.3 -46,-2.8 -2,-0.5 2,-0.9 -0.979 11.5-158.6-113.9 116.6 25.6 -2.7 3.0 83 226 A V E +CD 35 72A 0 -11,-3.2 -12,-3.3 -2,-0.5 -11,-1.4 -0.843 24.0 176.2 -97.8 104.9 24.1 0.1 0.9 84 227 A M E -CD 34 70A 17 -50,-2.7 -50,-2.7 -2,-0.9 -14,-0.2 -0.707 38.7 -87.1-108.0 155.5 21.8 2.0 3.3 85 228 A E E -C 33 0A 55 -16,-2.3 2,-0.7 -2,-0.3 -52,-0.2 -0.290 51.9-109.8 -53.8 145.8 19.7 5.1 2.9 86 229 A Y - 0 0 20 -54,-0.6 2,-1.1 -62,-0.1 55,-0.3 -0.770 21.3-154.2 -91.8 111.9 21.8 8.2 3.7 87 230 A A > - 0 0 5 -2,-0.7 3,-1.6 1,-0.2 52,-0.3 -0.773 10.6-166.7 -84.9 93.8 20.7 9.8 7.0 88 231 A N T 3 S+ 0 0 16 -2,-1.1 206,-0.4 1,-0.3 52,-0.2 0.649 76.6 65.5 -55.8 -29.4 21.9 13.4 6.3 89 232 A G T 3 S- 0 0 0 50,-2.1 -1,-0.3 1,-0.2 51,-0.2 0.458 94.1-145.7 -79.5 -4.0 21.6 14.7 9.8 90 233 A G E < -G 139 0B 0 -3,-1.6 49,-2.3 49,-0.5 -1,-0.2 -0.103 42.7 -23.1 69.3-169.7 24.3 12.5 11.2 91 234 A E E > -G 138 0B 46 203,-0.5 4,-1.3 47,-0.2 3,-0.3 -0.452 48.8-129.9 -74.6 147.8 24.4 10.9 14.7 92 235 A L H > S+ 0 0 0 45,-3.0 4,-2.7 42,-0.7 5,-0.2 0.778 113.2 65.7 -62.6 -27.4 22.5 12.3 17.6 93 236 A F H > S+ 0 0 17 41,-1.2 4,-2.2 44,-0.4 -1,-0.2 0.909 96.5 53.7 -59.0 -44.8 25.9 12.0 19.2 94 237 A F H 4 S+ 0 0 26 -3,-0.3 4,-0.4 40,-0.2 -2,-0.2 0.951 113.8 41.8 -52.2 -53.1 27.2 14.6 16.8 95 238 A H H >X S+ 0 0 6 -4,-1.3 4,-2.8 1,-0.2 3,-1.2 0.901 114.7 48.1 -64.1 -45.5 24.5 17.0 17.8 96 239 A L H 3X S+ 0 0 12 -4,-2.7 4,-1.4 1,-0.3 -1,-0.2 0.818 102.2 62.9 -72.5 -31.5 24.5 16.4 21.6 97 240 A S H 3< S+ 0 0 39 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.660 117.8 31.0 -58.6 -17.2 28.3 16.7 21.8 98 241 A R H <4 S+ 0 0 136 -3,-1.2 -2,-0.2 -4,-0.4 -1,-0.1 0.798 123.7 39.2-113.6 -46.8 27.8 20.4 20.6 99 242 A E H < S- 0 0 92 -4,-2.8 2,-1.9 1,-0.1 -3,-0.2 0.666 86.4-154.8 -80.6 -18.5 24.4 21.6 21.9 100 243 A R < + 0 0 194 -4,-1.4 2,-0.3 -5,-0.3 -1,-0.1 -0.277 67.8 29.4 76.4 -49.5 25.0 19.8 25.2 101 244 A V - 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