Datasets
Models
234 lines (233 with data), 11.9 kB
HEADER LYASE 01-DEC-09 3KWA COMPND tests/data/pdb/3kwa_5Apocket.pdb AUTHOR GENERATED BY OPEN BABEL 2.4.1 ATOM 1 N GLN A 92 -5.945 7.273 18.332 1.00 0.00 N ATOM 2 CA GLN A 92 -4.502 7.391 18.146 1.00 0.00 C ATOM 3 C GLN A 92 -4.124 7.409 16.666 1.00 0.00 C ATOM 4 O GLN A 92 -4.974 7.095 15.818 1.00 0.00 O ATOM 5 CB GLN A 92 -3.765 6.269 18.918 1.00 0.00 C ATOM 6 CG GLN A 92 -4.221 4.811 18.614 1.00 0.00 C ATOM 7 CD GLN A 92 -3.340 4.161 17.591 1.00 0.00 C ATOM 8 OE1 GLN A 92 -2.872 4.803 16.650 1.00 0.00 O ATOM 9 NE2 GLN A 92 -3.061 2.901 17.786 1.00 0.00 N ATOM 10 N HIS A 94 -0.361 6.234 14.169 1.00 0.00 N ATOM 11 CA HIS A 94 0.949 5.571 14.140 1.00 0.00 C ATOM 12 C HIS A 94 1.281 5.294 12.669 1.00 0.00 C ATOM 13 O HIS A 94 0.429 5.472 11.791 1.00 0.00 O ATOM 14 CB HIS A 94 0.908 4.244 14.911 1.00 0.00 C ATOM 15 CG HIS A 94 -0.067 3.265 14.340 1.00 0.00 C ATOM 16 ND1 HIS A 94 -1.395 3.235 14.704 1.00 0.00 N ATOM 17 CD2 HIS A 94 0.078 2.331 13.368 1.00 0.00 C ATOM 18 CE1 HIS A 94 -2.021 2.309 14.001 1.00 0.00 C ATOM 19 NE2 HIS A 94 -1.144 1.741 13.188 1.00 0.00 N ATOM 20 N HIS A 119 -1.632 5.455 9.728 1.00 0.00 N ATOM 21 CA HIS A 119 -2.955 5.028 10.134 1.00 0.00 C ATOM 22 C HIS A 119 -3.518 5.926 11.214 1.00 0.00 C ATOM 23 O HIS A 119 -2.880 6.129 12.218 1.00 0.00 O ATOM 24 CB HIS A 119 -2.924 3.585 10.627 1.00 0.00 C ATOM 25 CG HIS A 119 -2.608 2.602 9.544 1.00 0.00 C ATOM 26 ND1 HIS A 119 -2.165 1.321 9.802 1.00 0.00 N1+ ATOM 27 CD2 HIS A 119 -2.627 2.724 8.192 1.00 0.00 C ATOM 28 CE1 HIS A 119 -1.950 0.695 8.667 1.00 0.00 C ATOM 29 NE2 HIS A 119 -2.211 1.520 7.674 1.00 0.00 N ATOM 30 N VAL A 121 -6.614 6.121 13.696 1.00 0.00 N ATOM 31 CA VAL A 121 -7.490 5.069 14.188 1.00 0.00 C ATOM 32 C VAL A 121 -8.678 5.706 14.902 1.00 0.00 C ATOM 33 O VAL A 121 -8.492 6.620 15.699 1.00 0.00 O ATOM 34 CB VAL A 121 -6.676 4.075 15.054 1.00 0.00 C ATOM 35 CG1 VAL A 121 -7.485 2.844 15.429 1.00 0.00 C ATOM 36 CG2 VAL A 121 -5.396 3.684 14.339 1.00 0.00 C ATOM 37 N PHE A 131 -13.562 2.513 23.407 1.00 0.00 N ATOM 38 CA PHE A 131 -12.783 1.856 22.341 1.00 0.00 C ATOM 39 C PHE A 131 -12.808 0.347 22.520 1.00 0.00 C ATOM 40 O PHE A 131 -12.804 -0.374 21.543 1.00 0.00 O ATOM 41 CB PHE A 131 -11.346 2.406 22.221 1.00 0.00 C ATOM 42 CG PHE A 131 -10.461 1.605 21.293 1.00 0.00 C ATOM 43 CD1 PHE A 131 -9.590 0.625 21.797 1.00 0.00 C ATOM 44 CD2 PHE A 131 -10.490 1.819 19.920 1.00 0.00 C ATOM 45 CE1 PHE A 131 -8.790 -0.136 20.943 1.00 0.00 C ATOM 46 CE2 PHE A 131 -9.663 1.059 19.027 1.00 0.00 C ATOM 47 CZ PHE A 131 -8.822 0.088 19.546 1.00 0.00 C ATOM 48 N VAL A 143 -10.472 3.329 10.135 1.00 0.00 N ATOM 49 CA VAL A 143 -9.070 3.752 9.959 1.00 0.00 C ATOM 50 C VAL A 143 -8.842 4.476 8.637 1.00 0.00 C ATOM 51 O VAL A 143 -9.129 3.944 7.579 1.00 0.00 O ATOM 52 CB VAL A 143 -8.054 2.597 10.117 1.00 0.00 C ATOM 53 CG1 VAL A 143 -6.623 3.150 10.024 1.00 0.00 C ATOM 54 CG2 VAL A 143 -8.251 1.900 11.423 1.00 0.00 C ATOM 55 N SER A 197 -9.655 -5.252 8.832 1.00 0.00 N ATOM 56 CA SER A 197 -9.188 -5.577 10.167 1.00 0.00 C ATOM 57 C SER A 197 -8.125 -4.621 10.753 1.00 0.00 C ATOM 58 O SER A 197 -7.604 -3.773 10.052 1.00 0.00 O ATOM 59 CB SER A 197 -8.667 -7.020 10.186 1.00 0.00 C ATOM 60 OG SER A 197 -7.308 -7.127 9.761 1.00 0.00 O ATOM 61 N LEU A 198 -7.828 -4.753 12.050 1.00 0.00 N ATOM 62 CA LEU A 198 -6.548 -4.298 12.583 1.00 0.00 C ATOM 63 C LEU A 198 -5.379 -5.031 11.840 1.00 0.00 C ATOM 64 O LEU A 198 -5.522 -6.191 11.427 1.00 0.00 O ATOM 65 CB LEU A 198 -6.498 -4.544 14.090 1.00 0.00 C ATOM 66 CG LEU A 198 -7.666 -4.063 15.002 1.00 0.00 C ATOM 67 CD1 LEU A 198 -7.598 -4.717 16.336 1.00 0.00 C ATOM 68 CD2 LEU A 198 -7.626 -2.565 15.134 1.00 0.00 C ATOM 69 N THR A 199 -4.234 -4.356 11.665 1.00 0.00 N ATOM 70 CA THR A 199 -3.102 -4.947 10.935 1.00 0.00 C ATOM 71 C THR A 199 -2.027 -5.523 11.842 1.00 0.00 C ATOM 72 O THR A 199 -1.052 -6.113 11.370 1.00 0.00 O ATOM 73 CB THR A 199 -2.425 -3.951 9.969 1.00 0.00 C ATOM 74 OG1 THR A 199 -2.017 -2.804 10.703 1.00 0.00 O ATOM 75 CG2 THR A 199 -3.361 -3.551 8.787 1.00 0.00 C ATOM 76 N THR A 200 -2.201 -5.328 13.139 1.00 0.00 N ATOM 77 CA THR A 200 -1.336 -5.907 14.151 1.00 0.00 C ATOM 78 C THR A 200 -2.206 -6.744 15.063 1.00 0.00 C ATOM 79 O THR A 200 -3.402 -6.453 15.220 1.00 0.00 O ATOM 80 CB THR A 200 -0.729 -4.797 15.064 1.00 0.00 C ATOM 81 OG1 THR A 200 -1.807 -4.036 15.613 1.00 0.00 O ATOM 82 CG2 THR A 200 0.175 -3.872 14.292 1.00 0.00 C ATOM 83 N PRO A 201 -1.620 -7.790 15.692 1.00 0.00 N ATOM 84 CA PRO A 201 -2.432 -8.488 16.693 1.00 0.00 C ATOM 85 C PRO A 201 -3.141 -7.553 17.688 1.00 0.00 C ATOM 86 O PRO A 201 -2.551 -6.539 18.130 1.00 0.00 O ATOM 87 CB PRO A 201 -1.423 -9.438 17.342 1.00 0.00 C ATOM 88 CG PRO A 201 -0.569 -9.828 16.234 1.00 0.00 C ATOM 89 CD PRO A 201 -0.325 -8.469 15.510 1.00 0.00 C ATOM 90 N PRO A 202 -4.391 -7.874 18.046 1.00 0.00 N ATOM 91 CA PRO A 202 -5.178 -9.099 17.764 1.00 0.00 C ATOM 92 C PRO A 202 -5.968 -9.242 16.447 1.00 0.00 C ATOM 93 O PRO A 202 -6.803 -10.150 16.328 1.00 0.00 O ATOM 94 CB PRO A 202 -6.127 -9.168 18.973 1.00 0.00 C ATOM 95 CG PRO A 202 -6.261 -7.775 19.467 1.00 0.00 C ATOM 96 CD PRO A 202 -5.149 -6.935 18.909 1.00 0.00 C ATOM 97 N TRP A 209 -12.015 0.416 6.348 1.00 0.00 N ATOM 98 CA TRP A 209 -10.787 1.021 5.934 1.00 0.00 C ATOM 99 C TRP A 209 -11.089 2.066 4.900 1.00 0.00 C ATOM 100 O TRP A 209 -11.785 1.802 3.917 1.00 0.00 O ATOM 101 CB TRP A 209 -9.841 -0.030 5.345 1.00 0.00 C ATOM 102 CG TRP A 209 -8.936 -0.612 6.351 1.00 0.00 C ATOM 103 CD1 TRP A 209 -9.126 -1.753 7.070 1.00 0.00 C ATOM 104 CD2 TRP A 209 -7.689 -0.055 6.788 1.00 0.00 C ATOM 105 NE1 TRP A 209 -8.069 -1.951 7.935 1.00 0.00 N ATOM 106 CE2 TRP A 209 -7.163 -0.931 7.764 1.00 0.00 C ATOM 107 CE3 TRP A 209 -6.968 1.109 6.451 1.00 0.00 C ATOM 108 CZ2 TRP A 209 -5.959 -0.680 8.411 1.00 0.00 C ATOM 109 CZ3 TRP A 209 -5.783 1.363 7.094 1.00 0.00 C ATOM 110 CH2 TRP A 209 -5.277 0.463 8.060 1.00 0.00 C HETATM 111 ZN ZN A 262 -1.381 0.559 11.554 1.00 0.00 Zn HETATM 112 O HOH A 375 0.866 -0.525 14.820 1.00 0.00 O HETATM 113 O HOH A 401 -3.828 2.180 20.549 1.00 0.00 O HETATM 114 O HOH A 435 -1.691 -1.189 12.310 1.00 0.00 O HETATM 115 O HOH A 442 -2.249 -0.251 20.389 1.00 0.00 O HETATM 116 O HOH A 443 -3.603 -2.284 21.086 1.00 0.00 O CONECT 1 2 CONECT 2 3 1 5 CONECT 3 4 2 CONECT 4 3 CONECT 5 2 6 CONECT 6 7 5 CONECT 7 8 9 6 CONECT 8 7 CONECT 9 7 CONECT 10 11 CONECT 11 12 10 14 CONECT 12 13 11 CONECT 13 12 CONECT 14 11 15 CONECT 15 17 16 14 CONECT 16 18 15 CONECT 17 19 15 CONECT 18 19 16 CONECT 19 111 17 18 CONECT 20 21 CONECT 21 20 24 22 CONECT 22 21 23 CONECT 23 22 CONECT 24 25 21 CONECT 25 27 26 24 CONECT 26 111 28 25 CONECT 27 29 25 CONECT 28 29 26 CONECT 29 27 28 CONECT 30 31 CONECT 31 30 32 34 CONECT 32 31 33 CONECT 33 32 CONECT 34 31 36 35 CONECT 35 34 CONECT 36 34 CONECT 37 38 CONECT 38 41 39 37 CONECT 39 40 38 CONECT 40 39 CONECT 41 42 38 CONECT 42 44 43 41 CONECT 43 45 42 CONECT 44 46 42 CONECT 45 47 43 CONECT 46 47 44 CONECT 47 46 45 CONECT 48 49 CONECT 49 50 52 48 CONECT 50 51 49 CONECT 51 50 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 56 CONECT 56 55 59 57 CONECT 57 58 56 61 CONECT 58 57 CONECT 59 60 56 CONECT 60 59 CONECT 61 57 62 CONECT 62 63 61 65 CONECT 63 64 69 62 CONECT 64 63 CONECT 65 62 66 CONECT 66 65 68 67 CONECT 67 66 CONECT 68 66 CONECT 69 70 63 CONECT 70 73 69 71 CONECT 71 70 72 76 CONECT 72 71 CONECT 73 75 74 70 CONECT 74 73 CONECT 75 73 CONECT 76 71 77 CONECT 77 76 78 80 CONECT 78 77 79 83 CONECT 79 78 CONECT 80 77 82 81 CONECT 81 80 CONECT 82 80 CONECT 83 78 89 84 CONECT 84 83 87 85 CONECT 85 84 90 86 CONECT 86 85 CONECT 87 88 84 CONECT 88 89 87 CONECT 89 83 88 CONECT 90 85 91 96 CONECT 91 92 90 94 CONECT 92 93 91 CONECT 93 92 CONECT 94 91 95 CONECT 95 96 94 CONECT 96 90 95 CONECT 97 98 CONECT 98 99 101 97 CONECT 99 100 98 CONECT 100 99 CONECT 101 98 102 CONECT 102 101 104 103 CONECT 103 102 105 CONECT 104 102 107 106 CONECT 105 103 106 CONECT 106 104 105 108 CONECT 107 104 109 CONECT 108 106 110 CONECT 109 107 110 CONECT 110 109 108 CONECT 111 19 26 114 CONECT 114 111 MASTER 0 0 0 0 0 0 0 0 116 0 116 0 END