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 ...@@ -14,9 +14,9 @@ WIP
* Modified Webina so users can optionally use PDBQTConvert to convert their * Modified Webina so users can optionally use PDBQTConvert to convert their
files. Webina communicates with PDBQTConvert at "arms length," via an files. Webina communicates with PDBQTConvert at "arms length," via an
iframe. iframe.
* Added the ability to draw small-molecule ligands using the [PubChem * Added the ability to draw small-molecule ligands.
Sketcher](https://pubchem.ncbi.nlm.nih.gov/edit3/index.html) provided by the * Added technical documentation (see `docs/`).
NIH (embedded via an iframe). * Added link to optionally remove non-protein residues from the receptor.
1.0.0 1.0.0
----- -----
......
...@@ -10,7 +10,7 @@ ...@@ -10,7 +10,7 @@
<meta charset="utf-8"> <meta charset="utf-8">
<meta content="text/html; charset=utf-8" http-equiv="Content-Type"> <meta content="text/html; charset=utf-8" http-equiv="Content-Type">
<title>Webina</title> <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> <body>
<div id="app"></div> <div id="app"></div>
...@@ -24,6 +24,6 @@ ...@@ -24,6 +24,6 @@
<script src="vue.min.js"></script> <script src="vue.min.js"></script>
<script src="vuex.min.js"></script> <script src="vuex.min.js"></script>
<script src="bootstrap-vue.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> </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 diff is collapsed.
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 diff is collapsed.
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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exhaustiveness: 20
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exhaustiveness: 20
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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