Commit 3fd87d2c authored by Jacob Durrant's avatar Jacob Durrant

Code documentation and restructuring, example files from manuscript, etc.

parent db3552fd
......@@ -14,9 +14,9 @@ WIP
* Modified Webina so users can optionally use PDBQTConvert to convert their
files. Webina communicates with PDBQTConvert at "arms length," via an
iframe.
* Added the ability to draw small-molecule ligands using the [PubChem
Sketcher](https://pubchem.ncbi.nlm.nih.gov/edit3/index.html) provided by the
NIH (embedded via an iframe).
* Added the ability to draw small-molecule ligands.
* Added technical documentation (see `docs/`).
* Added link to optionally remove non-protein residues from the receptor.
1.0.0
-----
......
......@@ -10,7 +10,7 @@
<meta charset="utf-8">
<meta content="text/html; charset=utf-8" http-equiv="Content-Type">
<title>Webina</title>
<link rel="shortcut icon" href="favicon.ico"><link href="vendors.bada13cfacf3ef663f74.css" rel="stylesheet"><link href="styles.css.bada13cfacf3ef663f74.css" rel="stylesheet"></head>
<link rel="shortcut icon" href="favicon.ico"><link href="vendors.9c89844bce1d7efcb659.css" rel="stylesheet"><link href="styles.9c89844bce1d7efcb659.css" rel="stylesheet"></head>
<body>
<div id="app"></div>
......@@ -24,6 +24,6 @@
<script src="vue.min.js"></script>
<script src="vuex.min.js"></script>
<script src="bootstrap-vue.min.js"></script>
<script type="text/javascript" src="runtime.bada13cfacf3ef663f74.js"></script><script type="text/javascript" src="vendors.bada13cfacf3ef663f74.js"></script><script type="text/javascript" src="app.bada13cfacf3ef663f74.js"></script><script type="text/javascript" src="styles.css.bada13cfacf3ef663f74.js"></script></body>
<script type="text/javascript" src="runtime.9c89844bce1d7efcb659.js"></script><script type="text/javascript" src="vendors.9c89844bce1d7efcb659.js"></script><script type="text/javascript" src="app.9c89844bce1d7efcb659.js"></script><script type="text/javascript" src="styles.9c89844bce1d7efcb659.js"></script><script type="text/javascript" src="styles.css.9c89844bce1d7efcb659.js"></script></body>
</html>
center_x: 17.35687879
center_y: 7.5200303
center_z: 14.92545455
size_x: 20
size_y: 20
size_z: 20
exhaustiveness: 8
seed: 123456789
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: O1_2 and C1_3
REMARK 2 A between atoms: C1_3 and C2_4
REMARK 3 A between atoms: C1_3 and C19_28
REMARK 4 A between atoms: C3_5 and C4_6
REMARK 5 A between atoms: C5_7 and C6_8
REMARK 6 A between atoms: C12_16 and N2_17
REMARK 7 A between atoms: N2_17 and S1_19
REMARK 8 A between atoms: C15_24 and C16_25
REMARK 9 A between atoms: C19_28 and C20_29
REMARK 10 A between atoms: C20_29 and O4_30
REMARK 11 A between atoms: C20_29 and C21_32
REMARK 12 A between atoms: C21_32 and C22_33
ROOT
HETATM 1 C4 UNL 1 -0.594 0.200 -0.340 1.00 0.00 0.020 A
HETATM 2 C5 UNL 1 -1.430 0.886 -1.250 1.00 0.00 0.098 A
HETATM 3 N1 UNL 1 -2.705 0.456 -1.443 1.00 0.00 -0.060 NA
HETATM 4 C12 UNL 1 -3.208 -0.614 -0.779 1.00 0.00 0.738 A
HETATM 5 N3 UNL 1 -2.418 -1.284 0.098 1.00 0.00 -0.065 NA
HETATM 6 C15 UNL 1 -1.135 -0.914 0.351 1.00 0.00 0.069 A
ENDROOT
BRANCH 1 7
HETATM 7 C3 UNL 1 0.831 0.574 -0.214 1.00 0.00 0.014 C
HETATM 8 C2 UNL 1 1.318 1.101 0.914 1.00 0.00 0.006 C
BRANCH 8 9
HETATM 9 C1 UNL 1 2.764 1.509 1.031 1.00 0.00 0.143 C
BRANCH 9 10
HETATM 10 O1 UNL 1 2.952 2.281 2.192 1.00 0.00 -0.392 OA
HETATM 11 H1 UNL 1 2.759 1.700 2.975 1.00 0.00 0.210 HD
ENDBRANCH 9 10
BRANCH 9 12
HETATM 12 C19 UNL 1 3.688 0.270 1.030 1.00 0.00 0.068 C
BRANCH 12 13
HETATM 13 C20 UNL 1 5.182 0.648 1.008 1.00 0.00 0.130 C
BRANCH 13 14
HETATM 14 O4 UNL 1 5.538 1.268 2.217 1.00 0.00 -0.395 OA
HETATM 15 H25 UNL 1 6.395 1.744 2.055 1.00 0.00 0.210 HD
ENDBRANCH 13 14
BRANCH 13 16
HETATM 16 C21 UNL 1 6.074 -0.585 0.758 1.00 0.00 0.144 C
BRANCH 16 17
HETATM 17 C22 UNL 1 5.955 -1.618 1.839 1.00 0.00 0.175 C
HETATM 18 O5 UNL 1 6.341 -1.363 3.010 1.00 0.00 -0.648 OA
HETATM 19 O6 UNL 1 5.428 -2.870 1.548 1.00 0.00 -0.648 OA
ENDBRANCH 16 17
ENDBRANCH 13 16
ENDBRANCH 12 13
ENDBRANCH 9 12
ENDBRANCH 8 9
ENDBRANCH 1 7
BRANCH 2 20
HETATM 20 C6 UNL 1 -0.971 2.063 -2.023 1.00 0.00 -0.006 A
HETATM 21 C7 UNL 1 -1.182 2.112 -3.411 1.00 0.00 0.017 A
HETATM 22 C8 UNL 1 -0.770 3.226 -4.149 1.00 0.00 0.043 A
HETATM 23 C9 UNL 1 -0.158 4.305 -3.506 1.00 0.00 0.116 A
HETATM 24 F1 UNL 1 0.239 5.386 -4.223 1.00 0.00 -0.206 F
HETATM 25 C10 UNL 1 0.037 4.275 -2.123 1.00 0.00 0.043 A
HETATM 26 C11 UNL 1 -0.375 3.164 -1.381 1.00 0.00 0.017 A
ENDBRANCH 2 20
BRANCH 6 27
HETATM 27 C16 UNL 1 -0.301 -1.808 1.253 1.00 0.00 0.031 C
HETATM 28 C17 UNL 1 -1.112 -2.284 2.466 1.00 0.00 0.016 C
HETATM 29 C18 UNL 1 0.227 -3.002 0.455 1.00 0.00 0.016 C
ENDBRANCH 6 27
BRANCH 4 30
HETATM 30 N2 UNL 1 -4.563 -1.042 -1.009 1.00 0.00 -0.109 N
HETATM 31 C13 UNL 1 -5.445 -0.239 -1.857 1.00 0.00 0.189 C
BRANCH 30 32
HETATM 32 S1 UNL 1 -5.173 -2.472 -0.222 1.00 0.00 0.242 S
HETATM 33 O2 UNL 1 -6.429 -2.945 -0.899 1.00 0.00 -0.205 OA
HETATM 34 O3 UNL 1 -4.149 -3.568 -0.298 1.00 0.00 -0.205 OA
HETATM 35 C14 UNL 1 -5.530 -2.105 1.480 1.00 0.00 0.186 C
ENDBRANCH 30 32
ENDBRANCH 4 30
TORSDOF 12
This source diff could not be displayed because it is too large. You can view the blob instead.
center_x: 7.48497143
center_y: 43.97488571
center_z: 62.17711429
size_x: 20
size_y: 20
size_z: 20
exhaustiveness: 8
seed: 123456789
REMARK 5 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: C5_6 and N1_7
REMARK 3 A between atoms: C6_9 and C7_10
REMARK I between atoms: C7_10 and N3_11
REMARK 4 A between atoms: N4_17 and C11_18
REMARK 5 A between atoms: C14_21 and N5_22
ROOT
HETATM 1 N1 UNL 1 -3.723 -1.369 0.055 1.00 0.00 -0.227 N
HETATM 2 N2 UNL 1 -4.446 -2.479 0.130 1.00 0.00 -0.161 NA
HETATM 3 C6 UNL 1 -3.634 -3.528 -0.128 1.00 0.00 0.153 A
HETATM 4 C8 UNL 1 -2.356 -3.055 -0.388 1.00 0.00 0.014 A
HETATM 5 C9 UNL 1 -2.446 -1.700 -0.238 1.00 0.00 0.136 A
HETATM 6 C10 UNL 1 -1.238 -0.867 -0.219 1.00 0.00 0.277 C
HETATM 7 O3 UNL 1 -1.289 0.353 0.093 1.00 0.00 -0.265 OA
HETATM 8 N4 UNL 1 0.021 -1.505 -0.528 1.00 0.00 -0.312 N
HETATM 9 C22 UNL 1 0.013 -2.840 -1.164 1.00 0.00 0.137 C
HETATM 10 C23 UNL 1 -1.050 -3.777 -0.547 1.00 0.00 0.064 C
ENDROOT
BRANCH 8 11
HETATM 11 C11 UNL 1 1.263 -0.790 -0.375 1.00 0.00 0.037 A
HETATM 12 C12 UNL 1 2.199 -0.753 -1.422 1.00 0.00 0.032 A
HETATM 13 C13 UNL 1 3.405 -0.065 -1.268 1.00 0.00 0.032 A
HETATM 14 C14 UNL 1 3.699 0.596 -0.065 1.00 0.00 0.037 A
HETATM 15 C20 UNL 1 2.769 0.548 0.986 1.00 0.00 0.032 A
HETATM 16 C21 UNL 1 1.562 -0.138 0.832 1.00 0.00 0.032 A
BRANCH 14 17
HETATM 17 N5 UNL 1 4.948 1.297 0.094 1.00 0.00 -0.318 N
HETATM 18 C15 UNL 1 5.729 1.161 1.331 1.00 0.00 0.132 C
HETATM 19 C16 UNL 1 7.249 1.090 1.053 1.00 0.00 0.021 C
HETATM 20 C17 UNL 1 7.711 1.805 -0.239 1.00 0.00 0.011 C
HETATM 21 C18 UNL 1 6.736 2.888 -0.702 1.00 0.00 0.103 C
HETATM 22 C19 UNL 1 5.387 2.268 -0.872 1.00 0.00 0.224 C
HETATM 23 O4 UNL 1 4.661 2.587 -1.852 1.00 0.00 -0.273 OA
ENDBRANCH 14 17
ENDBRANCH 8 11
BRANCH 1 24
HETATM 24 C5 UNL 1 -4.276 -0.061 0.266 1.00 0.00 0.059 A
HETATM 25 C4 UNL 1 -4.033 0.974 -0.650 1.00 0.00 0.034 A
HETATM 26 C3 UNL 1 -4.601 2.237 -0.456 1.00 0.00 0.039 A
HETATM 27 C2 UNL 1 -5.436 2.477 0.652 1.00 0.00 0.068 A
HETATM 28 C25 UNL 1 -5.694 1.434 1.550 1.00 0.00 0.039 A
HETATM 29 C24 UNL 1 -5.126 0.172 1.355 1.00 0.00 0.034 A
BRANCH 27 30
HETATM 30 O1 UNL 1 -6.028 3.726 0.892 1.00 0.00 -0.356 OA
HETATM 31 C1 UNL 1 -5.852 4.871 0.064 1.00 0.00 0.210 C
ENDBRANCH 27 30
ENDBRANCH 1 24
BRANCH 3 32
HETATM 32 C7 UNL 1 -4.076 -4.934 -0.072 1.00 0.00 0.270 C
HETATM 33 N3 UNL 1 -5.439 -5.253 0.212 1.00 0.00 -0.365 N
HETATM 34 H6 UNL 1 -6.145 -4.503 0.381 1.00 0.00 0.159 HD
HETATM 35 H7 UNL 1 -5.746 -6.250 0.253 1.00 0.00 0.159 HD
HETATM 36 O2 UNL 1 -3.253 -5.866 -0.271 1.00 0.00 -0.266 OA
ENDBRANCH 3 32
TORSDOF 5
This source diff could not be displayed because it is too large. You can view the blob instead.
center_x: 30.98857692
center_y: -22.28361538
center_z: -16.50723077
size_x: 20
size_y: 20
size_z: 20
exhaustiveness: 8
seed: 123456789
REMARK 5 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C5_5 and C6_6
REMARK 2 A between atoms: C8_8 and C9_9
REMARK 3 A between atoms: N2_14 and C10_15
REMARK 4 A between atoms: C13_18 and S1_19
REMARK 5 A between atoms: S1_19 and N3_20
ROOT
HETATM 1 C6 UNL 1 0.937 -1.807 0.148 1.00 0.00 0.071 A
HETATM 2 C7 UNL 1 1.444 -3.090 0.235 1.00 0.00 0.070 A
HETATM 3 C8 UNL 1 0.336 -3.905 0.108 1.00 0.00 0.163 A
HETATM 4 N1 UNL 1 -0.776 -3.155 -0.016 1.00 0.00 -0.162 NA
HETATM 5 N2 UNL 1 -0.409 -1.882 0.006 1.00 0.00 -0.233 N
ENDROOT
BRANCH 5 6
HETATM 6 C10 UNL 1 -1.359 -0.804 -0.029 1.00 0.00 0.059 A
HETATM 7 C11 UNL 1 -1.248 0.284 0.853 1.00 0.00 0.033 A
HETATM 8 C12 UNL 1 -2.183 1.322 0.815 1.00 0.00 0.027 A
HETATM 9 C13 UNL 1 -3.251 1.276 -0.091 1.00 0.00 0.074 A
HETATM 10 C14 UNL 1 -3.373 0.185 -0.961 1.00 0.00 0.027 A
HETATM 11 C15 UNL 1 -2.438 -0.853 -0.924 1.00 0.00 0.033 A
BRANCH 9 12
HETATM 12 S1 UNL 1 -4.415 2.595 -0.152 1.00 0.00 0.239 S
HETATM 13 O1 UNL 1 -5.750 2.077 -0.610 1.00 0.00 -0.206 OA
HETATM 14 O2 UNL 1 -4.576 3.196 1.216 1.00 0.00 -0.206 OA
BRANCH 12 15
HETATM 15 N3 UNL 1 -3.860 3.808 -1.252 1.00 0.00 -0.225 NA
HETATM 16 H9 UNL 1 -3.721 3.340 -2.176 1.00 0.00 0.136 HD
HETATM 17 H10 UNL 1 -2.916 4.110 -0.922 1.00 0.00 0.136 HD
ENDBRANCH 12 15
ENDBRANCH 9 12
ENDBRANCH 5 6
BRANCH 1 18
HETATM 18 C5 UNL 1 1.757 -0.575 0.121 1.00 0.00 -0.007 A
HETATM 19 C4 UNL 1 1.484 0.448 -0.802 1.00 0.00 0.014 A
HETATM 20 C3 UNL 1 2.267 1.606 -0.827 1.00 0.00 0.007 A
HETATM 21 C2 UNL 1 3.342 1.752 0.063 1.00 0.00 -0.062 A
HETATM 22 C1 UNL 1 4.190 2.989 0.048 1.00 0.00 0.048 C
HETATM 23 C17 UNL 1 3.628 0.723 0.971 1.00 0.00 0.007 A
HETATM 24 C16 UNL 1 2.845 -0.434 0.997 1.00 0.00 0.014 A
ENDBRANCH 1 18
BRANCH 3 25
HETATM 25 C9 UNL 1 0.335 -5.398 0.185 1.00 0.00 0.436 C
HETATM 26 F1 UNL 1 1.416 -5.907 -0.511 1.00 0.00 -0.165 F
HETATM 27 F2 UNL 1 0.419 -5.789 1.508 1.00 0.00 -0.165 F
HETATM 28 F3 UNL 1 -0.831 -5.901 -0.364 1.00 0.00 -0.165 F
ENDBRANCH 3 25
TORSDOF 5
This source diff could not be displayed because it is too large. You can view the blob instead.
center_x: -9.81455263
center_y: 15.20044737
center_z: 26.96442105
size_x: 20
size_y: 20
size_z: 20
exhaustiveness: 8
seed: 123456789
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C2_2 and C4_4
REMARK 2 A between atoms: C4_4 and N1_5
REMARK 3 A between atoms: N1_5 and C5_6
REMARK 4 A between atoms: N1_5 and S1_29
REMARK 5 A between atoms: C5_6 and C6_7
REMARK 6 A between atoms: C6_7 and O1_8
REMARK 7 A between atoms: C6_7 and C7_9
REMARK 8 A between atoms: C7_9 and C8_10
REMARK 9 A between atoms: C7_9 and N2_17
REMARK 10 A between atoms: C8_10 and C9_11
REMARK I between atoms: N2_17 and C15_18
REMARK 11 A between atoms: C15_18 and O3_20
REMARK 12 A between atoms: O3_20 and C16_21
REMARK 13 A between atoms: S1_29 and C22_32
REMARK 14 A between atoms: C25_35 and N3_36
ROOT
HETATM 1 C6 UNL 1 0.736 -1.526 -0.871 1.00 0.00 0.168 C
ENDROOT
BRANCH 1 2
HETATM 2 C5 UNL 1 1.404 -0.627 0.199 1.00 0.00 0.288 C
BRANCH 2 3
HETATM 3 N1 UNL 1 2.754 -0.142 -0.199 1.00 0.00 0.034 N
HETATM 4 H10 UNL 1 3.279 -0.915 -0.668 1.00 0.00 0.300 HD
BRANCH 3 5
HETATM 5 C4 UNL 1 3.505 0.312 1.002 1.00 0.00 0.259 C
BRANCH 5 6
HETATM 6 C2 UNL 1 4.200 -0.860 1.748 1.00 0.00 0.005 C
HETATM 7 C1 UNL 1 5.500 -1.285 1.043 1.00 0.00 0.011 C
HETATM 8 C3 UNL 1 4.502 -0.459 3.197 1.00 0.00 0.011 C
ENDBRANCH 5 6
ENDBRANCH 3 5
BRANCH 3 9
HETATM 9 S1 UNL 1 2.617 1.161 -1.377 1.00 0.00 0.346 S
HETATM 10 O6 UNL 1 2.329 0.583 -2.737 1.00 0.00 -0.194 OA
HETATM 11 O7 UNL 1 1.484 2.085 -1.007 1.00 0.00 -0.194 OA
BRANCH 9 12
HETATM 12 C22 UNL 1 4.106 2.103 -1.523 1.00 0.00 0.086 A
HETATM 13 C23 UNL 1 5.231 1.550 -2.154 1.00 0.00 0.027 A
HETATM 14 C24 UNL 1 6.413 2.294 -2.260 1.00 0.00 0.030 A
HETATM 15 C25 UNL 1 6.482 3.594 -1.735 1.00 0.00 0.025 A
HETATM 16 C26 UNL 1 5.359 4.143 -1.096 1.00 0.00 0.030 A
HETATM 17 C27 UNL 1 4.178 3.400 -0.989 1.00 0.00 0.027 A
BRANCH 15 18
HETATM 18 N3 UNL 1 7.694 4.350 -1.837 1.00 0.00 -0.399 N
HETATM 19 H35 UNL 1 8.558 3.927 -2.240 1.00 0.00 0.156 HD
HETATM 20 H36 UNL 1 7.755 5.310 -1.422 1.00 0.00 0.156 HD
ENDBRANCH 15 18
ENDBRANCH 9 12
ENDBRANCH 3 9
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 21
HETATM 21 O1 UNL 1 1.498 -2.693 -1.068 1.00 0.00 -0.392 OA
HETATM 22 H14 UNL 1 1.460 -3.222 -0.229 1.00 0.00 0.210 HD
ENDBRANCH 1 21
BRANCH 1 23
HETATM 23 C7 UNL 1 -0.728 -1.874 -0.489 1.00 0.00 0.121 C
BRANCH 23 24
HETATM 24 C8 UNL 1 -1.349 -2.863 -1.501 1.00 0.00 0.066 C
BRANCH 24 25
HETATM 25 C9 UNL 1 -2.836 -3.036 -1.292 1.00 0.00 -0.056 A
HETATM 26 C10 UNL 1 -3.328 -3.612 -0.107 1.00 0.00 0.007 A
HETATM 27 C11 UNL 1 -4.705 -3.754 0.091 1.00 0.00 0.001 A
HETATM 28 C12 UNL 1 -5.600 -3.323 -0.891 1.00 0.00 0.000 A
HETATM 29 C13 UNL 1 -5.119 -2.756 -2.075 1.00 0.00 0.001 A
HETATM 30 C14 UNL 1 -3.744 -2.613 -2.278 1.00 0.00 0.007 A
ENDBRANCH 24 25
ENDBRANCH 23 24
BRANCH 23 31
HETATM 31 N2 UNL 1 -1.528 -0.644 -0.449 1.00 0.00 -0.329 N
HETATM 32 C15 UNL 1 -2.242 -0.201 0.710 1.00 0.00 0.361 C
HETATM 33 O2 UNL 1 -2.165 -0.840 1.795 1.00 0.00 -0.238 OA
HETATM 34 H23 UNL 1 -1.615 -0.079 -1.327 1.00 0.00 0.165 HD
BRANCH 32 35
HETATM 35 O3 UNL 1 -3.019 0.956 0.626 1.00 0.00 -0.296 OA
BRANCH 35 36
HETATM 36 C16 UNL 1 -3.802 1.453 1.711 1.00 0.00 0.166 C
HETATM 37 C17 UNL 1 -4.334 2.836 1.406 1.00 0.00 0.204 C
HETATM 38 O4 UNL 1 -5.555 3.008 2.093 1.00 0.00 -0.358 OA
HETATM 39 C18 UNL 1 -6.081 1.721 2.353 1.00 0.00 0.266 C
HETATM 40 O5 UNL 1 -7.260 1.534 1.604 1.00 0.00 -0.361 OA
HETATM 41 C21 UNL 1 -5.065 0.652 1.979 1.00 0.00 0.075 C
HETATM 42 C19 UNL 1 -6.896 0.824 0.446 1.00 0.00 0.171 C
HETATM 43 C20 UNL 1 -5.696 -0.039 0.781 1.00 0.00 0.038 C
ENDBRANCH 35 36
ENDBRANCH 32 35
ENDBRANCH 23 31
ENDBRANCH 1 23
TORSDOF 14
This source diff could not be displayed because it is too large. You can view the blob instead.
center_x: -45.4991
center_y: 55.52895
center_z: -94.9417
size_x: 20
size_y: 20
size_z: 20
exhaustiveness: 8
seed: 123456789
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N1_1 and C1_2
REMARK 2 A between atoms: N2_9 and C8_10
ROOT
HETATM 1 C1 UNL 1 -0.680 2.379 2.354 1.00 0.00 0.034 A
HETATM 2 C2 UNL 1 -1.378 3.563 2.041 1.00 0.00 0.029 A
HETATM 3 C3 UNL 1 -2.338 3.574 1.010 1.00 0.00 0.003 A
HETATM 4 C4 UNL 1 -2.609 2.404 0.284 1.00 0.00 0.018 A
HETATM 5 C5 UNL 1 -1.902 1.249 0.614 1.00 0.00 0.050 A
HETATM 6 C6 UNL 1 -0.967 1.225 1.609 1.00 0.00 0.010 A
HETATM 7 C7 UNL 1 -0.386 -0.151 1.744 1.00 0.00 0.288 A
HETATM 8 N2 UNL 1 -1.022 -0.972 0.669 1.00 0.00 0.012 N
HETATM 9 C13 UNL 1 -1.962 -0.073 0.052 1.00 0.00 0.351 A
HETATM 10 O3 UNL 1 -2.763 -0.422 -0.856 1.00 0.00 -0.260 OA
HETATM 11 H8 UNL 1 -1.573 -1.750 1.106 1.00 0.00 0.292 HD
ENDROOT
BRANCH 8 12
HETATM 12 C8 UNL 1 -0.062 -1.539 -0.321 1.00 0.00 0.290 C
HETATM 13 C9 UNL 1 0.665 -0.447 -1.164 1.00 0.00 0.053 C
HETATM 14 C10 UNL 1 1.796 -1.039 -2.006 1.00 0.00 0.106 C
HETATM 15 C11 UNL 1 2.781 -1.718 -1.109 1.00 0.00 0.224 C
HETATM 16 O1 UNL 1 4.016 -1.629 -1.337 1.00 0.00 -0.273 OA
HETATM 17 N3 UNL 1 2.311 -2.470 0.012 1.00 0.00 -0.296 N
HETATM 18 C12 UNL 1 0.920 -2.483 0.354 1.00 0.00 0.256 C
HETATM 19 H14 UNL 1 2.986 -3.036 0.573 1.00 0.00 0.171 HD
HETATM 20 O2 UNL 1 0.503 -3.314 1.205 1.00 0.00 -0.271 OA
ENDBRANCH 8 12
BRANCH 1 21
HETATM 21 N1 UNL 1 0.291 2.363 3.404 1.00 0.00 -0.399 N
HETATM 22 H1 UNL 1 0.497 3.229 3.950 1.00 0.00 0.156 HD
HETATM 23 H2 UNL 1 0.810 1.491 3.647 1.00 0.00 0.156 HD
ENDBRANCH 1 21
TORSDOF 2
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center_x:
center_y:
center_z:
size_x: 16
size_y: 17
size_z: 17
exhaustiveness: 20
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center_x:
center_y:
center_z:
size_x:
size_y:
size_z:
exhaustiveness: 20
This source diff could not be displayed because it is too large. You can view the blob instead.
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N2_4 and C3_5
REMARK 2 A between atoms: C4_7 and C5_8
REMARK 3 A between atoms: C5_8 and O2_9
REMARK 4 A between atoms: O2_9 and P1_10
REMARK 5 A between atoms: P1_10 and O5_13
REMARK 6 A between atoms: O5_13 and P2_14
REMARK 7 A between atoms: P2_14 and O8_17
REMARK 8 A between atoms: O8_17 and P3_18
REMARK 9 A between atoms: P3_18 and O11_21
REMARK 10 A between atoms: O11_21 and C6_22
REMARK 11 A between atoms: C6_22 and C7_23
REMARK 12 A between atoms: C8_25 and N3_26
REMARK 13 A between atoms: C11_29 and N4_30
REMARK 14 A between atoms: C13_34 and O14_35
REMARK 15 A between atoms: C14_36 and O15_37
REMARK 16 A between atoms: C15_38 and O16_39
REMARK 17 A between atoms: C16_40 and O17_41
REMARK 18 A between atoms: C18_44 and N7_45
ROOT
HETATM 1 P1 UNL 1 -2.014 -3.033 0.548 1.00 0.00 0.417 P
HETATM 2 O3 UNL 1 -1.859 -3.980 1.717 1.00 0.00 -0.624 OA
HETATM 3 O4 UNL 1 -0.776 -1.875 0.597 1.00 0.00 -0.624 OA
ENDROOT
BRANCH 1 4
HETATM 4 O2 UNL 1 -3.524 -2.253 0.682 1.00 0.00 -0.287 OA
BRANCH 4 5
HETATM 5 C5 UNL 1 -3.557 -1.202 -0.255 1.00 0.00 0.216 C
BRANCH 5 6
HETATM 6 C4 UNL 1 -4.914 -0.495 -0.184 1.00 0.00 0.180 C
HETATM 7 O1 UNL 1 -5.149 -0.028 1.131 1.00 0.00 -0.353 OA
HETATM 8 C3 UNL 1 -5.312 1.375 1.083 1.00 0.00 0.262 C
HETATM 9 C16 UNL 1 -5.692 1.747 -0.353 1.00 0.00 0.198 C
HETATM 10 C15 UNL 1 -4.991 0.681 -1.162 1.00 0.00 0.182 C
BRANCH 8 11
HETATM 11 N2 UNL 1 -4.072 2.043 1.521 1.00 0.00 -0.295 N
HETATM 12 C2 UNL 1 -3.761 3.366 1.418 1.00 0.00 0.190 A
HETATM 13 N1 UNL 1 -2.597 3.675 2.043 1.00 0.00 -0.340 N
HETATM 14 C1 UNL 1 -1.977 4.992 2.143 1.00 0.00 0.157 C
HETATM 15 C20 UNL 1 -2.183 2.515 2.586 1.00 0.00 0.151 A
HETATM 16 C17 UNL 1 -3.081 1.543 2.287 1.00 0.00 0.184 A
HETATM 17 C19 UNL 1 -1.088 2.226 3.395 1.00 0.00 0.290 A
HETATM 18 N6 UNL 1 -2.973 0.286 2.782 1.00 0.00 -0.044 NA
HETATM 19 C18 UNL 1 -1.902 -0.013 3.578 1.00 0.00 0.703 A
HETATM 20 N8 UNL 1 -0.964 0.950 3.870 1.00 0.00 -0.153 N
HETATM 21 H30 UNL 1 -0.147 0.707 4.474 1.00 0.00 0.187 HD
HETATM 22 O18 UNL 1 -0.236 3.107 3.689 1.00 0.00 -0.265 OA
BRANCH 19 23
HETATM 23 N7 UNL 1 -1.757 -1.335 4.095 1.00 0.00 -0.233 N
HETATM 24 H28 UNL 1 -2.464 -2.069 3.867 1.00 0.00 0.174 HD
HETATM 25 H29 UNL 1 -0.920 -1.599 4.663 1.00 0.00 0.174 HD
ENDBRANCH 19 23
ENDBRANCH 8 11
BRANCH 9 26
HETATM 26 O17 UNL 1 -7.092 1.713 -0.530 1.00 0.00 -0.388 OA
HETATM 27 H27 UNL 1 -7.419 0.812 -0.266 1.00 0.00 0.210 HD
ENDBRANCH 9 26
BRANCH 10 28
HETATM 28 O16 UNL 1 -5.708 0.331 -2.320 1.00 0.00 -0.390 OA
HETATM 29 H25 UNL 1 -5.592 1.084 -2.957 1.00 0.00 0.210 HD
ENDBRANCH 10 28
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 1 4
BRANCH 1 30
HETATM 30 O5 UNL 1 -1.974 -3.909 -0.913 1.00 0.00 -0.180 OA
BRANCH 30 31
HETATM 31 P2 UNL 1 -0.402 -4.539 -1.096 1.00 0.00 0.427 P
HETATM 32 O6 UNL 1 -0.111 -5.518 0.022 1.00 0.00 -0.624 OA
HETATM 33 O7 UNL 1 -0.336 -5.375 -2.565 1.00 0.00 -0.624 OA
BRANCH 31 34
HETATM 34 O8 UNL 1 0.706 -3.242 -1.179 1.00 0.00 -0.180 OA
BRANCH 34 35
HETATM 35 P3 UNL 1 2.113 -3.633 -0.306 1.00 0.00 0.417 P
HETATM 36 O9 UNL 1 2.818 -4.801 -0.959 1.00 0.00 -0.624 OA
HETATM 37 O10 UNL 1 1.734 -4.009 1.303 1.00 0.00 -0.624 OA
BRANCH 35 38
HETATM 38 O11 UNL 1 3.113 -2.255 -0.349 1.00 0.00 -0.287 OA
BRANCH 38 39
HETATM 39 C6 UNL 1 4.255 -2.477 0.446 1.00 0.00 0.216 C
BRANCH 39 40
HETATM 40 C7 UNL 1 4.997 -1.149 0.647 1.00 0.00 0.180 C
HETATM 41 O12 UNL 1 5.411 -0.644 -0.609 1.00 0.00 -0.353 OA
HETATM 42 C8 UNL 1 4.955 0.686 -0.704 1.00 0.00 0.264 C
HETATM 43 C13 UNL 1 3.765 0.844 0.228 1.00 0.00 0.198 C
HETATM 44 C14 UNL 1 4.118 -0.102 1.353 1.00 0.00 0.182 C
BRANCH 42 45
HETATM 45 N3 UNL 1 4.588 1.018 -2.097 1.00 0.00 -0.278 N
HETATM 46 C9 UNL 1 3.880 0.116 -2.845 1.00 0.00 0.102 A
HETATM 47 C10 UNL 1 3.518 0.407 -4.158 1.00 0.00 0.067 A
HETATM 48 C11 UNL 1 3.885 1.639 -4.694 1.00 0.00 0.128 A
HETATM 49 N5 UNL 1 4.577 2.522 -3.929 1.00 0.00 -0.177 NA
HETATM 50 C12 UNL 1 4.927 2.230 -2.648 1.00 0.00 0.352 A
HETATM 51 O13 UNL 1 5.557 3.093 -1.977 1.00 0.00 -0.244 OA
BRANCH 48 52
HETATM 52 N4 UNL 1 3.536 1.979 -6.035 1.00 0.00 -0.384 N
HETATM 53 H18 UNL 1 3.809 2.905 -6.433 1.00 0.00 0.157 HD
HETATM 54 H19 UNL 1 3.018 1.305 -6.644 1.00 0.00 0.157 HD
ENDBRANCH 48 52
ENDBRANCH 42 45
BRANCH 43 55
HETATM 55 O14 UNL 1 3.639 2.175 0.658 1.00 0.00 -0.388 OA
HETATM 56 H21 UNL 1 2.767 2.235 1.130 1.00 0.00 0.210 HD
ENDBRANCH 43 55
BRANCH 44 57
HETATM 57 O15 UNL 1 4.871 0.549 2.346 1.00 0.00 -0.390 OA
HETATM 58 H23 UNL 1 4.221 0.982 2.962 1.00 0.00 0.210 HD
ENDBRANCH 44 57
ENDBRANCH 39 40
ENDBRANCH 38 39
ENDBRANCH 35 38
ENDBRANCH 34 35
ENDBRANCH 31 34
ENDBRANCH 30 31
ENDBRANCH 1 30
TORSDOF 18
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N2_4 and C3_5
REMARK 2 A between atoms: C4_7 and C5_8
REMARK 3 A between atoms: C5_8 and O2_9
REMARK 4 A between atoms: O2_9 and P1_10
REMARK 5 A between atoms: P1_10 and O5_13
REMARK 6 A between atoms: O5_13 and P2_14
REMARK 7 A between atoms: P2_14 and O8_17
REMARK 8 A between atoms: O8_17 and P3_18
REMARK 9 A between atoms: P3_18 and O11_21
REMARK 10 A between atoms: O11_21 and C6_22
REMARK 11 A between atoms: C6_22 and C7_23
REMARK 12 A between atoms: C8_25 and N3_26
REMARK 13 A between atoms: C12_33 and N6_34
REMARK 14 A between atoms: C14_37 and O14_38
REMARK 15 A between atoms: C15_39 and O15_40
REMARK 16 A between atoms: C16_41 and O16_42
REMARK 17 A between atoms: C17_43 and O17_44
REMARK 18 A between atoms: C19_47 and N9_48
ROOT
HETATM 1 P2 UNL 1 1.366 -3.637 -2.110 1.00 0.00 0.427 P
HETATM 2 O6 UNL 1 1.602 -5.062 -1.659 1.00 0.00 -0.624 OA
HETATM 3 O7 UNL 1 2.820 -3.006 -2.706 1.00 0.00 -0.624 OA
ENDROOT
BRANCH 1 4
HETATM 4 O5 UNL 1 0.841 -2.678 -0.800 1.00 0.00 -0.180 OA
BRANCH 4 5
HETATM 5 P1 UNL 1 1.832 -3.026 0.544 1.00 0.00 0.417 P
HETATM 6 O3 UNL 1 3.297 -3.022 0.160 1.00 0.00 -0.624 OA
HETATM 7 O4 UNL 1 1.433 -4.554 1.155 1.00 0.00 -0.624 OA
BRANCH 5 8
HETATM 8 O2 UNL 1 1.531 -1.872 1.763 1.00 0.00 -0.287 OA
BRANCH 8 9
HETATM 9 C5 UNL 1 2.288 -0.713 1.495 1.00 0.00 0.216 C
BRANCH 9 10
HETATM 10 C4 UNL 1 1.888 0.410 2.460 1.00 0.00 0.180 C
HETATM 11 O1 UNL 1 0.518 0.692 2.335 1.00 0.00 -0.353 OA
HETATM 12 C3 UNL 1 0.081 1.201 3.577 1.00 0.00 0.262 C
HETATM 13 C17 UNL 1 1.143 0.917 4.652 1.00 0.00 0.198 C
HETATM 14 C16 UNL 1 2.160 0.067 3.917 1.00 0.00 0.182 C
BRANCH 12 15
HETATM 15 N2 UNL 1 -1.201 0.587 3.927 1.00 0.00 -0.295 N
HETATM 16 C2 UNL 1 -2.375 1.225 4.167 1.00 0.00 0.190 A
HETATM 17 N1 UNL 1 -3.391 0.357 4.414 1.00 0.00 -0.340 N
HETATM 18 C1 UNL 1 -4.779 0.691 4.720 1.00 0.00 0.157 C
HETATM 19 C21 UNL 1 -2.825 -0.863 4.318 1.00 0.00 0.151 A
HETATM 20 C18 UNL 1 -1.509 -0.718 4.027 1.00 0.00 0.184 A
HETATM 21 C20 UNL 1 -3.367 -2.136 4.459 1.00 0.00 0.290 A
HETATM 22 N8 UNL 1 -0.677 -1.776 3.878 1.00 0.00 -0.044 NA
HETATM 23 C19 UNL 1 -1.194 -3.034 4.027 1.00 0.00 0.703 A
HETATM 24 N10 UNL 1 -2.529 -3.206 4.308 1.00 0.00 -0.153 N
HETATM 25 H30 UNL 1 -2.909 -4.172 4.416 1.00 0.00 0.187 HD
HETATM 26 O18 UNL 1 -4.588 -2.309 4.720 1.00 0.00 -0.265 OA
BRANCH 23 27
HETATM 27 N9 UNL 1 -0.335 -4.167 3.898 1.00 0.00 -0.233 N
HETATM 28 H28 UNL 1 0.693 -4.037 3.762 1.00 0.00 0.174 HD
HETATM 29 H29 UNL 1 -0.718 -5.136 3.955 1.00 0.00 0.174 HD
ENDBRANCH 23 27
ENDBRANCH 12 15
BRANCH 13 30
HETATM 30 O17 UNL 1 1.726 2.117 5.090 1.00 0.00 -0.388 OA
HETATM 31 H27 UNL 1 1.079 2.540 5.713 1.00 0.00 0.210 HD
ENDBRANCH 13 30
BRANCH 14 32
HETATM 32 O16 UNL 1 3.485 0.382 4.266 1.00 0.00 -0.390 OA
HETATM 33 H25 UNL 1 3.627 0.024 5.178 1.00 0.00 0.210 HD
ENDBRANCH 14 32
ENDBRANCH 9 10
ENDBRANCH 8 9