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 ...@@ -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
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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