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aded some proteins with ligands in pdbqt #1

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2,600 changes: 2,600 additions & 0 deletions Abl_kinase-P00519/2hyy_A.pdbqt
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66 changes: 66 additions & 0 deletions Abl_kinase-P00519/2hyy_sti.pdbqt
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Original file line number Diff line number Diff line change
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REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N2_5 and C4_6
REMARK 2 A between atoms: C4_6 and C5_7
REMARK 3 A between atoms: C8_10 and C11_13
REMARK I between atoms: C11_13 and N3_15
REMARK 4 A between atoms: N3_15 and C12_16
REMARK 5 A between atoms: C17_21 and N4_22
REMARK 6 A between atoms: N4_22 and C18_23
REMARK 7 A between atoms: C21_27 and C22_29
ROOT
HETATM 1 C12 UNL 1 1.395 -0.522 2.031 1.00 0.00 0.037 A
HETATM 2 C13 UNL 1 1.330 -1.382 3.136 1.00 0.00 0.030 A
HETATM 3 C14 UNL 1 2.485 -1.687 3.858 1.00 0.00 0.011 A
HETATM 4 C15 UNL 1 3.734 -1.174 3.463 1.00 0.00 -0.035 A
HETATM 5 C16 UNL 1 4.960 -1.549 4.250 1.00 0.00 0.050 C
HETATM 6 C17 UNL 1 3.822 -0.350 2.315 1.00 0.00 0.057 A
HETATM 7 C27 UNL 1 2.635 -0.000 1.641 1.00 0.00 0.060 A
ENDROOT
BRANCH 1 8
HETATM 8 N3 UNL 1 0.236 -0.228 1.234 1.00 0.00 -0.323 N
HETATM 9 C11 UNL 1 -1.083 -0.034 1.764 1.00 0.00 0.256 C
HETATM 10 O1 UNL 1 -1.256 0.057 3.011 1.00 0.00 -0.267 OA
HETATM 11 H14 UNL 1 0.400 0.013 0.229 1.00 0.00 0.169 HD
BRANCH 9 12
HETATM 12 C8 UNL 1 -2.237 0.157 0.852 1.00 0.00 0.032 A
HETATM 13 C7 UNL 1 -2.232 -0.402 -0.437 1.00 0.00 0.017 A
HETATM 14 C6 UNL 1 -3.278 -0.136 -1.324 1.00 0.00 0.010 A
HETATM 15 C5 UNL 1 -4.344 0.695 -0.947 1.00 0.00 -0.030 A
HETATM 16 C10 UNL 1 -4.377 1.210 0.361 1.00 0.00 0.010 A
HETATM 17 C9 UNL 1 -3.341 0.929 1.257 1.00 0.00 0.017 A
BRANCH 15 18
HETATM 18 C4 UNL 1 -5.388 1.086 -1.977 1.00 0.00 0.311 C
BRANCH 18 19
HETATM 19 N2 UNL 1 -6.744 0.547 -1.728 1.00 0.00 0.096 N
HETATM 20 C3 UNL 1 -6.781 -0.835 -1.229 1.00 0.00 0.303 C
HETATM 21 C2 UNL 1 -8.212 -1.375 -1.350 1.00 0.00 0.302 C
HETATM 22 N1 UNL 1 -9.241 -0.457 -0.788 1.00 0.00 0.087 N
HETATM 23 C1 UNL 1 -10.279 -0.122 -1.773 1.00 0.00 0.310 C
HETATM 24 C29 UNL 1 -8.690 0.752 -0.137 1.00 0.00 0.302 C
HETATM 25 C28 UNL 1 -7.649 1.475 -1.016 1.00 0.00 0.303 C
ENDBRANCH 18 19
ENDBRANCH 15 18
ENDBRANCH 9 12
ENDBRANCH 1 8
BRANCH 6 26
HETATM 26 N4 UNL 1 5.101 0.139 1.860 1.00 0.00 -0.188 N
HETATM 27 H20 UNL 1 5.853 0.299 2.563 1.00 0.00 0.184 HD
BRANCH 26 28
HETATM 28 C18 UNL 1 5.510 0.194 0.485 1.00 0.00 0.727 A
HETATM 29 N5 UNL 1 4.604 0.102 -0.527 1.00 0.00 -0.075 NA
HETATM 30 C19 UNL 1 4.991 0.166 -1.827 1.00 0.00 0.139 A
HETATM 31 C20 UNL 1 6.340 0.308 -2.147 1.00 0.00 0.053 A
HETATM 32 C21 UNL 1 7.280 0.383 -1.097 1.00 0.00 0.089 A
HETATM 33 N6 UNL 1 6.830 0.331 0.189 1.00 0.00 -0.062 NA
BRANCH 32 34
HETATM 34 C22 UNL 1 8.746 0.485 -1.347 1.00 0.00 0.011 A
HETATM 35 C23 UNL 1 9.659 0.125 -0.338 1.00 0.00 0.017 A
HETATM 36 C24 UNL 1 11.034 0.209 -0.563 1.00 0.00 0.020 A
HETATM 37 C25 UNL 1 11.499 0.658 -1.797 1.00 0.00 0.116 A
HETATM 38 N7 UNL 1 10.614 1.015 -2.764 1.00 0.00 -0.272 NA
HETATM 39 C26 UNL 1 9.269 0.944 -2.574 1.00 0.00 0.130 A
ENDBRANCH 32 34
ENDBRANCH 26 28
ENDBRANCH 6 26
TORSDOF 7
2,667 changes: 2,667 additions & 0 deletions Abl_kinase-P00519/3ue4_A.pdbqt
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69 changes: 69 additions & 0 deletions Abl_kinase-P00519/3ue4_db8.pdbqt
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REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O1_2 and C2_3
REMARK 2 A between atoms: C4_5 and N1_6
REMARK 3 A between atoms: N1_6 and C5_7
REMARK 4 A between atoms: C10_13 and O2_14
REMARK 5 A between atoms: O2_14 and C11_15
REMARK 6 A between atoms: C11_15 and C12_16
REMARK 7 A between atoms: C12_16 and C13_17
REMARK 8 A between atoms: C13_17 and N3_18
REMARK 9 A between atoms: C19_25 and O3_26
ROOT
HETATM 1 C5 UNL 1 -3.288 -2.077 -0.368 1.00 0.00 0.068 A
HETATM 2 C6 UNL 1 -3.179 -2.891 0.774 1.00 0.00 0.089 A
HETATM 3 C7 UNL 1 -1.924 -3.105 1.350 1.00 0.00 0.142 A
HETATM 4 N2 UNL 1 -0.815 -2.538 0.811 1.00 0.00 -0.259 NA
HETATM 5 C8 UNL 1 -0.878 -1.740 -0.288 1.00 0.00 0.071 A
HETATM 6 C9 UNL 1 0.298 -1.181 -0.801 1.00 0.00 0.072 A
HETATM 7 C10 UNL 1 0.251 -0.314 -1.910 1.00 0.00 0.104 A
HETATM 8 C19 UNL 1 -0.983 -0.043 -2.522 1.00 0.00 0.102 A
HETATM 9 C21 UNL 1 -2.159 -0.639 -2.031 1.00 0.00 0.055 A
HETATM 10 C22 UNL 1 -2.122 -1.476 -0.902 1.00 0.00 0.024 A
HETATM 11 C23 UNL 1 -4.347 -3.479 1.378 1.00 0.00 0.103 C
HETATM 12 N5 UNL 1 -5.285 -3.950 1.866 1.00 0.00 -0.191 NA
ENDROOT
BRANCH 1 13
HETATM 13 N1 UNL 1 -4.572 -1.904 -0.997 1.00 0.00 -0.353 N
HETATM 14 H5 UNL 1 -5.025 -2.760 -1.383 1.00 0.00 0.166 HD
BRANCH 13 15
HETATM 15 C4 UNL 1 -5.306 -0.664 -0.982 1.00 0.00 0.057 A
HETATM 16 C3 UNL 1 -4.985 0.347 -0.060 1.00 0.00 0.069 A
HETATM 17 C2 UNL 1 -5.721 1.547 -0.024 1.00 0.00 0.092 A
HETATM 18 C26 UNL 1 -6.783 1.728 -0.919 1.00 0.00 0.069 A
HETATM 19 C25 UNL 1 -7.110 0.725 -1.836 1.00 0.00 0.052 A
HETATM 20 CL2 UNL 1 -7.723 3.215 -0.906 1.00 0.00 -0.081 Cl
HETATM 21 C24 UNL 1 -6.382 -0.468 -1.872 1.00 0.00 0.062 A
HETATM 22 CL1 UNL 1 -6.828 -1.677 -3.075 1.00 0.00 -0.082 Cl
BRANCH 17 23
HETATM 23 O1 UNL 1 -5.433 2.575 0.887 1.00 0.00 -0.354 OA
HETATM 24 C1 UNL 1 -4.382 2.532 1.850 1.00 0.00 0.210 C
ENDBRANCH 17 23
ENDBRANCH 13 15
ENDBRANCH 1 13
BRANCH 8 25
HETATM 25 O3 UNL 1 -1.000 0.819 -3.630 1.00 0.00 -0.353 OA
HETATM 26 C20 UNL 1 -2.162 1.146 -4.386 1.00 0.00 0.210 C
ENDBRANCH 8 25
BRANCH 7 27
HETATM 27 O2 UNL 1 1.399 0.296 -2.441 1.00 0.00 -0.348 OA
BRANCH 27 28
HETATM 28 C11 UNL 1 2.751 -0.091 -2.195 1.00 0.00 0.177 C
BRANCH 28 29
HETATM 29 C12 UNL 1 3.444 0.857 -1.196 1.00 0.00 0.057 C
BRANCH 29 30
HETATM 30 C13 UNL 1 3.679 0.195 0.172 1.00 0.00 0.274 C
BRANCH 30 31
HETATM 31 N3 UNL 1 4.378 1.112 1.102 1.00 0.00 0.091 N
HETATM 32 C14 UNL 1 5.847 1.133 0.924 1.00 0.00 0.302 C
HETATM 33 C15 UNL 1 6.551 -0.119 1.490 1.00 0.00 0.302 C
HETATM 34 N4 UNL 1 6.149 -0.439 2.875 1.00 0.00 0.087 N
HETATM 35 C16 UNL 1 6.820 0.420 3.866 1.00 0.00 0.310 C
HETATM 36 C17 UNL 1 4.685 -0.451 3.033 1.00 0.00 0.302 C
HETATM 37 C18 UNL 1 4.032 0.843 2.516 1.00 0.00 0.302 C
ENDBRANCH 30 31
ENDBRANCH 29 30
ENDBRANCH 28 29
ENDBRANCH 27 28
ENDBRANCH 7 27
TORSDOF 9
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