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

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
ATOM 1 N PRO 1 -27.070 29.560 23.307 1.00 0.00 -0.062 N
ATOM 2 CA PRO 1 -27.302 30.181 24.607 1.00 0.00 0.277 C
ATOM 3 C PRO 1 -25.991 30.328 25.389 1.00 0.00 0.249 C
ATOM 4 O PRO 1 -24.934 29.977 24.878 1.00 0.00 -0.271 OA
ATOM 5 CB PRO 1 -28.222 29.171 25.298 1.00 0.00 0.044 C
ATOM 6 CG PRO 1 -27.728 27.838 24.789 1.00 0.00 0.030 C
ATOM 7 CD PRO 1 -27.281 28.095 23.349 1.00 0.00 0.233 C
ATOM 8 H2 PRO 1 -27.530 30.082 22.591 1.00 0.00 0.278 HD
ATOM 9 H PRO 1 -26.089 29.519 23.116 1.00 0.00 0.278 HD
ATOM 10 N PRO 1 -12.096 38.200 30.141 1.00 0.00 -0.062 N
ATOM 11 CA PRO 1 -12.521 38.703 28.836 1.00 0.00 0.277 C
ATOM 12 C PRO 1 -13.306 37.649 28.037 1.00 0.00 0.249 C
ATOM 13 O PRO 1 -13.541 36.551 28.530 1.00 0.00 -0.271 OA
ATOM 14 CB PRO 1 -11.188 38.996 28.147 1.00 0.00 0.044 C
ATOM 15 CG PRO 1 -10.267 37.915 28.684 1.00 0.00 0.030 C
ATOM 16 CD PRO 1 -10.719 37.661 30.112 1.00 0.00 0.233 C
ATOM 17 H2 PRO 1 -12.329 38.862 30.853 1.00 0.00 0.278 HD
ATOM 18 H PRO 1 -12.547 37.328 30.336 1.00 0.00 0.278 HD
ATOM 19 N GLN 2 -26.065 30.864 26.604 1.00 0.00 -0.346 N
ATOM 20 CA GLN 2 -24.899 30.921 27.475 1.00 0.00 0.177 C
ATOM 21 C GLN 2 -24.957 29.741 28.435 1.00 0.00 0.241 C
ATOM 22 O GLN 2 -26.005 29.432 28.997 1.00 0.00 -0.271 OA
ATOM 23 CB GLN 2 -24.859 32.240 28.259 1.00 0.00 0.044 C
ATOM 24 CG GLN 2 -23.570 32.481 29.047 1.00 0.00 0.105 C
ATOM 25 CD GLN 2 -23.771 33.459 30.203 1.00 0.00 0.215 C
ATOM 26 H GLN 2 -26.998 31.226 26.867 1.00 0.00 0.163 HD
ATOM 27 2HE2 GLN 2 -22.536 34.781 29.300 1.00 0.00 0.159 HD
ATOM 28 OE1 GLN 2 -24.495 33.173 31.164 1.00 0.00 -0.274 OA
ATOM 29 NE2 GLN 2 -23.128 34.619 30.113 1.00 0.00 -0.370 N
ATOM 30 1HE2 GLN 2 -23.224 35.328 30.839 1.00 0.00 0.159 HD
ATOM 31 N GLN 2 -13.728 37.995 26.825 1.00 0.00 -0.346 N
ATOM 32 CA GLN 2 -14.343 37.017 25.930 1.00 0.00 0.177 C
ATOM 33 C GLN 2 -13.271 36.463 24.997 1.00 0.00 0.241 C
ATOM 34 O GLN 2 -12.448 37.205 24.475 1.00 0.00 -0.271 OA
ATOM 35 CB GLN 2 -15.487 37.639 25.110 1.00 0.00 0.044 C
ATOM 36 CG GLN 2 -16.305 36.619 24.302 1.00 0.00 0.105 C
ATOM 37 CD GLN 2 -16.999 37.219 23.083 1.00 0.00 0.215 C
ATOM 38 H GLN 2 -13.587 38.989 26.577 1.00 0.00 0.163 HD
ATOM 39 2HE2 GLN 2 -18.790 37.019 23.999 1.00 0.00 0.159 HD
ATOM 40 OE1 GLN 2 -16.353 37.554 22.086 1.00 0.00 -0.274 OA
ATOM 41 NE2 GLN 2 -18.322 37.342 23.153 1.00 0.00 -0.370 N
ATOM 42 1HE2 GLN 2 -18.851 37.746 22.383 1.00 0.00 0.159 HD
ATOM 43 N ILE 3 -23.831 29.067 28.619 1.00 0.00 -0.346 N
ATOM 44 CA ILE 3 -23.817 27.960 29.574 1.00 0.00 0.180 C
ATOM 45 C ILE 3 -22.669 28.004 30.597 1.00 0.00 0.241 C
ATOM 46 O ILE 3 -21.506 28.226 30.258 1.00 0.00 -0.271 OA
ATOM 47 CB ILE 3 -23.974 26.566 28.902 1.00 0.00 0.013 C
ATOM 48 CG1 ILE 3 -22.642 25.970 28.523 1.00 0.00 0.002 C
ATOM 49 CG2 ILE 3 -24.878 26.644 27.679 1.00 0.00 0.012 C
ATOM 50 CD1 ILE 3 -22.781 24.588 27.964 1.00 0.00 0.005 C
ATOM 51 H ILE 3 -23.026 29.369 28.071 1.00 0.00 0.163 HD
ATOM 52 N ILE 3 -13.310 35.154 24.781 1.00 0.00 -0.346 N
ATOM 53 CA ILE 3 -12.296 34.432 24.016 1.00 0.00 0.180 C
ATOM 54 C ILE 3 -12.953 33.601 22.881 1.00 0.00 0.241 C
ATOM 55 O ILE 3 -13.756 32.712 23.165 1.00 0.00 -0.271 OA
ATOM 56 CB ILE 3 -11.524 33.475 24.985 1.00 0.00 0.013 C
ATOM 57 CG1 ILE 3 -10.848 34.282 26.106 1.00 0.00 0.002 C
ATOM 58 CG2 ILE 3 -10.487 32.656 24.262 1.00 0.00 0.012 C
ATOM 59 CD1 ILE 3 -10.465 33.486 27.335 1.00 0.00 0.005 C
ATOM 60 H ILE 3 -14.141 34.674 25.211 1.00 0.00 0.163 HD
ATOM 61 N THR 4 -23.053 27.839 31.860 1.00 0.00 -0.344 N
ATOM 62 CA THR 4 -22.119 27.703 32.970 1.00 0.00 0.205 C
ATOM 63 C THR 4 -21.493 26.310 32.956 1.00 0.00 0.243 C
ATOM 64 O THR 4 -21.907 25.434 32.200 1.00 0.00 -0.271 OA
ATOM 65 CB THR 4 -22.838 27.810 34.299 1.00 0.00 0.146 C
ATOM 66 OG1 THR 4 -23.963 26.922 34.275 1.00 0.00 -0.393 OA
ATOM 67 CG2 THR 4 -23.287 29.238 34.576 1.00 0.00 0.042 C
ATOM 68 H THR 4 -24.095 27.815 31.989 1.00 0.00 0.163 HD
ATOM 69 HG1 THR 4 -23.658 25.975 34.128 1.00 0.00 0.210 HD
ATOM 70 N THR 4 -12.621 33.904 21.622 1.00 0.00 -0.344 N
ATOM 71 CA THR 4 -12.951 33.026 20.486 1.00 0.00 0.205 C
ATOM 72 C THR 4 -12.044 31.781 20.459 1.00 0.00 0.243 C
ATOM 73 O THR 4 -11.074 31.688 21.200 1.00 0.00 -0.271 OA
ATOM 74 CB THR 4 -12.741 33.733 19.162 1.00 0.00 0.146 C
ATOM 75 OG1 THR 4 -11.484 34.414 19.206 1.00 0.00 -0.393 OA
ATOM 76 CG2 THR 4 -13.880 34.715 18.860 1.00 0.00 0.042 C
ATOM 77 H THR 4 -12.114 34.805 21.512 1.00 0.00 0.163 HD
ATOM 78 HG1 THR 4 -11.425 34.988 20.030 1.00 0.00 0.210 HD
ATOM 79 N LEU 5 -20.536 26.093 33.848 1.00 0.00 -0.346 N
ATOM 80 CA LEU 5 -19.709 24.893 33.770 1.00 0.00 0.177 C
ATOM 81 C LEU 5 -19.730 24.042 35.043 1.00 0.00 0.241 C
ATOM 82 O LEU 5 -18.847 23.228 35.267 1.00 0.00 -0.271 OA
ATOM 83 CB LEU 5 -18.283 25.278 33.350 1.00 0.00 0.038 C
ATOM 84 CG LEU 5 -18.094 25.813 31.903 1.00 0.00 -0.020 C
ATOM 85 CD1 LEU 5 -16.711 26.453 31.694 1.00 0.00 0.009 C
ATOM 86 CD2 LEU 5 -18.350 24.724 30.846 1.00 0.00 0.009 C
ATOM 87 H LEU 5 -20.431 26.818 34.573 1.00 0.00 0.163 HD
ATOM 88 N LEU 5 -12.334 30.845 19.563 1.00 0.00 -0.346 N
ATOM 89 CA LEU 5 -11.713 29.524 19.638 1.00 0.00 0.177 C
ATOM 90 C LEU 5 -10.982 29.117 18.347 1.00 0.00 0.241 C
ATOM 91 O LEU 5 -10.719 27.943 18.112 1.00 0.00 -0.271 OA
ATOM 92 CB LEU 5 -12.767 28.493 20.063 1.00 0.00 0.038 C
ATOM 93 CG LEU 5 -13.259 28.613 21.526 1.00 0.00 -0.020 C
ATOM 94 CD1 LEU 5 -14.583 27.855 21.720 1.00 0.00 0.009 C
ATOM 95 CD2 LEU 5 -12.195 28.108 22.507 1.00 0.00 0.009 C
ATOM 96 H LEU 5 -13.011 31.121 18.836 1.00 0.00 0.163 HD
ATOM 97 N TRP 6 -20.769 24.232 35.862 1.00 0.00 -0.346 N
ATOM 98 CA TRP 6 -20.977 23.432 37.064 1.00 0.00 0.181 C
ATOM 99 C TRP 6 -21.244 21.973 36.709 1.00 0.00 0.241 C
ATOM 100 O TRP 6 -20.910 21.065 37.468 1.00 0.00 -0.271 OA
ATOM 101 CB TRP 6 -22.120 24.024 37.878 1.00 0.00 0.075 C
ATOM 102 CG TRP 6 -21.844 25.439 38.211 1.00 0.00 -0.028 A
ATOM 103 CD1 TRP 6 -22.277 26.534 37.533 1.00 0.00 0.096 A
ATOM 104 CD2 TRP 6 -21.054 25.921 39.298 1.00 0.00 -0.002 A
ATOM 105 NE1 TRP 6 -21.808 27.677 38.132 1.00 0.00 -0.365 N
ATOM 106 CE2 TRP 6 -21.054 27.328 39.219 1.00 0.00 0.042 A
ATOM 107 CE3 TRP 6 -20.348 25.300 40.336 1.00 0.00 0.014 A
ATOM 108 CZ2 TRP 6 -20.377 28.131 40.141 1.00 0.00 0.030 A
ATOM 109 CZ3 TRP 6 -19.664 26.104 41.252 1.00 0.00 0.001 A
ATOM 110 CH2 TRP 6 -19.681 27.502 41.141 1.00 0.00 0.002 A
ATOM 111 HE1 TRP 6 -21.987 28.611 37.825 1.00 0.00 0.165 HD
ATOM 112 H TRP 6 -21.413 24.998 35.566 1.00 0.00 0.163 HD
ATOM 113 N TRP 6 -10.632 30.116 17.533 1.00 0.00 -0.346 N
ATOM 114 CA TRP 6 -9.811 29.915 16.335 1.00 0.00 0.181 C
ATOM 115 C TRP 6 -8.421 29.398 16.693 1.00 0.00 0.241 C
ATOM 116 O TRP 6 -7.804 28.658 15.929 1.00 0.00 -0.271 OA
ATOM 117 CB TRP 6 -9.712 31.219 15.535 1.00 0.00 0.075 C
ATOM 118 CG TRP 6 -11.062 31.686 15.166 1.00 0.00 -0.028 A
ATOM 119 CD1 TRP 6 -11.795 32.638 15.799 1.00 0.00 0.096 A
ATOM 120 CD2 TRP 6 -11.880 31.171 14.120 1.00 0.00 -0.002 A
ATOM 121 NE1 TRP 6 -13.020 32.766 15.197 1.00 0.00 -0.365 N
ATOM 122 CE2 TRP 6 -13.096 31.877 14.159 1.00 0.00 0.042 A
ATOM 123 CE3 TRP 6 -11.697 30.189 13.138 1.00 0.00 0.014 A
ATOM 124 CZ2 TRP 6 -14.129 31.640 13.248 1.00 0.00 0.030 A
ATOM 125 CZ3 TRP 6 -12.727 29.946 12.235 1.00 0.00 0.001 A
ATOM 126 CH2 TRP 6 -13.930 30.665 12.301 1.00 0.00 0.002 A
ATOM 127 HE1 TRP 6 -13.740 33.402 15.469 1.00 0.00 0.165 HD
ATOM 128 H TRP 6 -10.993 31.052 17.823 1.00 0.00 0.163 HD
ATOM 129 N GLN 7 -21.804 21.757 35.523 1.00 0.00 -0.346 N
ATOM 130 CA GLN 7 -22.004 20.426 34.988 1.00 0.00 0.177 C
ATOM 131 C GLN 7 -21.275 20.335 33.654 1.00 0.00 0.241 C
ATOM 132 O GLN 7 -20.936 21.356 33.060 1.00 0.00 -0.271 OA
ATOM 133 CB GLN 7 -23.492 20.183 34.776 1.00 0.00 0.044 C
ATOM 134 CG GLN 7 -24.323 20.367 36.015 1.00 0.00 0.105 C
ATOM 135 CD GLN 7 -24.478 19.097 36.825 1.00 0.00 0.215 C
ATOM 136 OE1 GLN 7 -25.490 18.385 36.710 1.00 0.00 -0.274 OA
ATOM 137 NE2 GLN 7 -23.443 18.774 37.627 1.00 0.00 -0.370 N
ATOM 138 H GLN 7 -22.084 22.628 35.016 1.00 0.00 0.163 HD
ATOM 139 2HE2 GLN 7 -22.634 19.385 37.623 1.00 0.00 0.159 HD
ATOM 140 1HE2 GLN 7 -23.483 17.944 38.208 1.00 0.00 0.159 HD
ATOM 141 N GLN 7 -7.953 29.783 17.873 1.00 0.00 -0.346 N
ATOM 142 CA GLN 7 -6.705 29.272 18.407 1.00 0.00 0.177 C
ATOM 143 C GLN 7 -6.991 28.579 19.750 1.00 0.00 0.241 C
ATOM 144 O GLN 7 -8.069 28.769 20.341 1.00 0.00 -0.271 OA
ATOM 145 CB GLN 7 -5.672 30.408 18.539 1.00 0.00 0.044 C
ATOM 146 CG GLN 7 -6.175 31.653 19.291 1.00 0.00 0.105 C
ATOM 147 CD GLN 7 -5.284 32.893 19.128 1.00 0.00 0.215 C
ATOM 148 H GLN 7 -8.552 30.474 18.373 1.00 0.00 0.163 HD
ATOM 149 2HE2 GLN 7 -6.016 33.640 20.858 1.00 0.00 0.159 HD
ATOM 150 OE1 GLN 7 -4.547 33.035 18.144 1.00 0.00 -0.274 OA
ATOM 151 NE2 GLN 7 -5.368 33.803 20.089 1.00 0.00 -0.370 N
ATOM 152 1HE2 GLN 7 -4.797 34.649 20.060 1.00 0.00 0.159 HD
ATOM 153 N ARG 8 -20.994 19.125 33.191 1.00 0.00 -0.346 N
ATOM 154 CA ARG 8 -20.424 18.936 31.818 1.00 0.00 0.176 C
ATOM 155 C ARG 8 -21.302 19.611 30.767 1.00 0.00 0.243 C
ATOM 156 O ARG 8 -22.519 19.469 30.819 1.00 0.00 -0.271 OA
ATOM 157 CB ARG 8 -20.351 17.457 31.493 1.00 0.00 0.036 C
ATOM 158 CG ARG 8 -19.144 16.793 32.117 1.00 0.00 0.023 C
ATOM 159 CD ARG 8 -19.279 15.294 32.126 1.00 0.00 0.138 C
ATOM 160 NE ARG 8 -17.959 14.685 32.270 1.00 0.00 -0.227 N
ATOM 161 CZ ARG 8 -17.708 13.504 32.834 1.00 0.00 0.665 C
ATOM 162 NH1 ARG 8 -18.700 12.758 33.336 1.00 0.00 -0.235 N
ATOM 163 NH2 ARG 8 -16.449 13.063 32.886 1.00 0.00 -0.235 N
ATOM 164 HE ARG 8 -17.164 15.204 31.911 1.00 0.00 0.177 HD
ATOM 165 2HH2 ARG 8 -16.248 12.188 33.323 1.00 0.00 0.174 HD
ATOM 166 1HH2 ARG 8 -15.713 13.608 32.487 1.00 0.00 0.174 HD
ATOM 167 H ARG 8 -21.189 18.340 33.824 1.00 0.00 0.163 HD
ATOM 168 2HH1 ARG 8 -18.486 11.884 33.771 1.00 0.00 0.174 HD
ATOM 169 1HH1 ARG 8 -19.641 13.076 33.272 1.00 0.00 0.174 HD
ATOM 170 N ARG 8 -6.061 27.754 20.221 1.00 0.00 -0.346 N
ATOM 171 CA ARG 8 -6.202 27.142 21.576 1.00 0.00 0.176 C
ATOM 172 C ARG 8 -6.367 28.268 22.615 1.00 0.00 0.243 C
ATOM 173 O ARG 8 -5.654 29.267 22.539 1.00 0.00 -0.271 OA
ATOM 174 CB ARG 8 -4.954 26.337 21.902 1.00 0.00 0.036 C
ATOM 175 CG ARG 8 -4.943 24.927 21.290 1.00 0.00 0.023 C
ATOM 176 CD ARG 8 -3.602 24.276 21.574 1.00 0.00 0.138 C
ATOM 177 NE ARG 8 -3.673 22.814 21.641 1.00 0.00 -0.227 N
ATOM 178 CZ ARG 8 -3.083 21.987 20.775 1.00 0.00 0.665 C
ATOM 179 NH1 ARG 8 -2.372 22.469 19.758 1.00 0.00 -0.235 N
ATOM 180 NH2 ARG 8 -3.193 20.670 20.927 1.00 0.00 -0.235 N
ATOM 181 HE ARG 8 -4.204 22.404 22.392 1.00 0.00 0.177 HD
ATOM 182 2HH2 ARG 8 -2.771 20.053 20.274 1.00 0.00 0.174 HD
ATOM 183 1HH2 ARG 8 -3.705 20.301 21.707 1.00 0.00 0.174 HD
ATOM 184 H ARG 8 -5.262 27.573 19.605 1.00 0.00 0.163 HD
ATOM 185 2HH1 ARG 8 -1.951 21.832 19.106 1.00 0.00 0.174 HD
ATOM 186 1HH1 ARG 8 -2.258 23.451 19.646 1.00 0.00 0.174 HD
ATOM 187 N PRO 9 -20.689 20.393 29.856 1.00 0.00 -0.337 N
ATOM 188 CA PRO 9 -21.406 21.123 28.820 1.00 0.00 0.179 C
ATOM 189 C PRO 9 -21.819 20.168 27.676 1.00 0.00 0.241 C
ATOM 190 O PRO 9 -21.250 20.199 26.572 1.00 0.00 -0.271 OA
ATOM 191 CB PRO 9 -20.391 22.190 28.379 1.00 0.00 0.037 C
ATOM 192 CG PRO 9 -19.053 21.549 28.578 1.00 0.00 0.022 C
ATOM 193 CD PRO 9 -19.231 20.653 29.810 1.00 0.00 0.127 C
ATOM 194 N PRO 9 -7.345 28.131 23.528 1.00 0.00 -0.337 N
ATOM 195 CA PRO 9 -7.612 29.111 24.574 1.00 0.00 0.179 C
ATOM 196 C PRO 9 -6.588 28.971 25.720 1.00 0.00 0.241 C
ATOM 197 O PRO 9 -6.893 28.462 26.803 1.00 0.00 -0.271 OA
ATOM 198 CB PRO 9 -9.044 28.785 24.988 1.00 0.00 0.037 C
ATOM 199 CG PRO 9 -9.153 27.308 24.807 1.00 0.00 0.022 C
ATOM 200 CD PRO 9 -8.307 27.006 23.572 1.00 0.00 0.127 C
ATOM 201 N LEU 10 -22.799 19.319 27.975 1.00 0.00 -0.346 N
ATOM 202 CA LEU 10 -23.303 18.315 27.015 1.00 0.00 0.177 C
ATOM 203 C LEU 10 -24.415 18.909 26.184 1.00 0.00 0.241 C
ATOM 204 O LEU 10 -25.273 19.611 26.718 1.00 0.00 -0.271 OA
ATOM 205 CB LEU 10 -23.840 17.076 27.745 1.00 0.00 0.038 C
ATOM 206 CG LEU 10 -22.733 16.217 28.361 1.00 0.00 -0.020 C
ATOM 207 CD1 LEU 10 -23.336 15.275 29.406 1.00 0.00 0.009 C
ATOM 208 CD2 LEU 10 -21.986 15.440 27.281 1.00 0.00 0.009 C
ATOM 209 H LEU 10 -23.183 19.417 28.938 1.00 0.00 0.163 HD
ATOM 210 N LEU 10 -5.368 29.427 25.433 1.00 0.00 -0.346 N
ATOM 211 CA LEU 10 -4.244 29.352 26.375 1.00 0.00 0.177 C
ATOM 212 C LEU 10 -4.195 30.601 27.224 1.00 0.00 0.241 C
ATOM 213 O LEU 10 -4.374 31.710 26.706 1.00 0.00 -0.271 OA
ATOM 214 CB LEU 10 -2.916 29.230 25.634 1.00 0.00 0.038 C
ATOM 215 CG LEU 10 -2.676 27.883 24.965 1.00 0.00 -0.020 C
ATOM 216 CD1 LEU 10 -1.495 28.010 23.982 1.00 0.00 0.009 C
ATOM 217 CD2 LEU 10 -2.428 26.808 26.014 1.00 0.00 0.009 C
ATOM 218 H LEU 10 -5.278 29.844 24.478 1.00 0.00 0.163 HD
ATOM 219 N VAL 11 -24.396 18.647 24.884 1.00 0.00 -0.346 N
ATOM 220 CA VAL 11 -25.418 19.181 23.991 1.00 0.00 0.180 C
ATOM 221 C VAL 11 -25.907 18.053 23.088 1.00 0.00 0.241 C
ATOM 222 O VAL 11 -25.243 17.027 22.929 1.00 0.00 -0.271 OA
ATOM 223 CB VAL 11 -24.893 20.380 23.100 1.00 0.00 0.009 C
ATOM 224 CG1 VAL 11 -24.566 21.608 23.939 1.00 0.00 0.012 C
ATOM 225 CG2 VAL 11 -23.690 19.958 22.245 1.00 0.00 0.012 C
ATOM 226 H VAL 11 -23.614 18.047 24.567 1.00 0.00 0.163 HD
ATOM 227 N VAL 11 -3.972 30.429 28.523 1.00 0.00 -0.346 N
ATOM 228 CA VAL 11 -3.892 31.569 29.428 1.00 0.00 0.180 C
ATOM 229 C VAL 11 -2.658 31.433 30.331 1.00 0.00 0.241 C
ATOM 230 O VAL 11 -2.140 30.337 30.548 1.00 0.00 -0.271 OA
ATOM 231 CB VAL 11 -5.185 31.749 30.298 1.00 0.00 0.009 C
ATOM 232 CG1 VAL 11 -6.401 32.070 29.433 1.00 0.00 0.012 C
ATOM 233 CG2 VAL 11 -5.445 30.499 31.145 1.00 0.00 0.012 C
ATOM 234 H VAL 11 -3.864 29.446 28.825 1.00 0.00 0.163 HD
ATOM 235 N THR 12 -27.074 18.246 22.501 1.00 0.00 -0.344 N
ATOM 236 CA THR 12 -27.579 17.295 21.544 1.00 0.00 0.205 C
ATOM 237 C THR 12 -26.967 17.630 20.184 1.00 0.00 0.243 C
ATOM 238 O THR 12 -26.779 18.808 19.842 1.00 0.00 -0.271 OA
ATOM 239 CB THR 12 -29.107 17.325 21.503 1.00 0.00 0.146 C
ATOM 240 OG1 THR 12 -29.604 17.072 22.821 1.00 0.00 -0.393 OA
ATOM 241 CG2 THR 12 -29.654 16.266 20.555 1.00 0.00 0.042 C
ATOM 242 H THR 12 -27.571 19.109 22.782 1.00 0.00 0.163 HD
ATOM 243 HG1 THR 12 -28.883 16.670 23.396 1.00 0.00 0.210 HD
ATOM 244 N THR 12 -2.216 32.555 30.871 1.00 0.00 -0.344 N
ATOM 245 CA THR 12 -1.168 32.561 31.857 1.00 0.00 0.205 C
ATOM 246 C THR 12 -1.757 32.234 33.240 1.00 0.00 0.243 C
ATOM 247 O THR 12 -2.815 32.778 33.625 1.00 0.00 -0.271 OA
ATOM 248 CB THR 12 -0.525 33.923 31.888 1.00 0.00 0.146 C
ATOM 249 OG1 THR 12 0.004 34.182 30.589 1.00 0.00 -0.393 OA
ATOM 250 CG2 THR 12 0.619 33.956 32.879 1.00 0.00 0.042 C
ATOM 251 H THR 12 -2.688 33.419 30.523 1.00 0.00 0.163 HD
ATOM 252 HG1 THR 12 -0.508 33.669 29.891 1.00 0.00 0.210 HD
ATOM 253 N ILE 13 -26.618 16.586 19.435 1.00 0.00 -0.346 N
ATOM 254 CA ILE 13 -26.111 16.755 18.079 1.00 0.00 0.180 C
ATOM 255 C ILE 13 -26.886 15.814 17.162 1.00 0.00 0.241 C
ATOM 256 O ILE 13 -27.410 14.767 17.611 1.00 0.00 -0.271 OA
ATOM 257 CB ILE 13 -24.591 16.490 17.936 1.00 0.00 0.013 C
ATOM 258 CG1 ILE 13 -24.282 14.988 18.090 1.00 0.00 0.002 C