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Changeset 1:3175a61346e8 (2021-03-29)

Previous changeset 0:dbbcc7cd889f (2021-03-23) Next changeset 2:db9f846c70bb (2021-04-08)

Commit message:
"planemo upload commit aa6c4b1d15a2d5361d68c7eb313551bddf2700fa"

modified:
macros.xml
spring_cross.xml
test-data/cross/pdb.ffindex
test-data/ffindex_indices.loc

added:
test-data/cross/pdb_gz.ffdata
test-data/cross/pdb_gz.ffindex
test-data/model/pdb.ffdata
test-data/model/pdb.ffindex
test-data/model/pdb_gz.ffdata
test-data/model/pdb_gz.ffindex
test-data/model/sp|Q9BYF1|ACE2_HUMAN.sp|P0DTC2|SPIKE_SARS2_1.pdb

removed:
test-data/model/pdb_structures.ffdata
test-data/model/pdb_structures.ffindex

diff -r dbbcc7cd889f -r 3175a61346e8 macros.xml
--- a/macros.xml Tue Mar 23 13:55:42 2021 +0000
+++ b/macros.xml Mon Mar 29 21:48:56 2021 +0000

@@ -5,7 +5,7 @@
             <yield />
         </requirements>
     </xml>
-    <token name="@TOOL_VERSION@">0.1</token>
+    <token name="@TOOL_VERSION@">0.2</token>
     <token name="@VERSION_SUFFIX@">0</token>

     <xml name="ffindex_single_inputs">
@@ -41,6 +41,10 @@
                         <validator type="no_options" message="No indices are available" />
                     </options>
                 </param>
+                <param name="zipped" type="select" label="Zipped entries in PDB database?" help="">
+                    <option value="" selected="true">No</option>
+                    <option value="gz">Yes</option>
+                </param>
             </when>
             <when value="history">
                 <expand macro="ffindex_single_inputs" />
@@ -72,6 +76,7 @@
         #if $pdb_source.pdb_source_selector == 'indexed':
             -d '${pdb_source.pdb.fields.path}.ffdata'
             -i '${pdb_source.pdb.fields.path}.ffindex'
+            -z '$pdb_source.zipped'
         #else
             -d '$pdb_source.ffdata'
             -i '$pdb_source.ffindex'

diff -r dbbcc7cd889f -r 3175a61346e8 spring_cross.xml
--- a/spring_cross.xml Tue Mar 23 13:55:42 2021 +0000
+++ b/spring_cross.xml Mon Mar 29 21:48:56 2021 +0000

@@ -30,6 +30,15 @@
             <param name="logfile" value="false" />
             <output name="output" file="cross/reference.tabular" />
         </test>
+        <test expect_num_outputs="1">
+            <conditional name="pdb_source">
+                <param name="pdb_source_selector" value="indexed" />
+                <param name="pdb" value="pdb02_cross" />
+                <param name="zipped" value="gz" />
+            </conditional>
+            <param name="logfile" value="false" />
+            <output name="output" file="cross/reference.tabular" />
+        </test>
         <test expect_num_outputs="2">
             <conditional name="pdb_source">
                 <param name="pdb_source_selector" value="indexed" />

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/cross/pdb.ffindex
--- a/test-data/cross/pdb.ffindex Tue Mar 23 13:55:42 2021 +0000
+++ b/test-data/cross/pdb.ffindex Mon Mar 29 21:48:56 2021 +0000

@@ -1,11 +1,11 @@
-6vyb.pdb 0 2088828
-6vyo.pdb 2088829 758727
-6w37.pdb 2847557 66582
-6w4h.pdb 2914140 675378
-6w9c.pdb 3589519 1250964
-6w9q.pdb 4840484 182574
-6wey.pdb 5023059 436995
-6wji.pdb 5460055 983583
-6wlc.pdb 6443639 1054296
-7bqy.pdb 7497936 448173
-7bv2.pdb 7946110 773145
+pdb6vyb.ent 0 2088828
+pdb6vyo.ent 2088829 758727
+pdb6w37.ent 2847557 66582
+pdb6w4h.ent 2914140 675378
+pdb6w9c.ent 3589519 1250964
+pdb6w9q.ent 4840484 182574
+pdb6wey.ent 5023059 436995
+pdb6wji.ent 5460055 983583
+pdb6wlc.ent 6443639 1054296
+pdb7bqy.ent 7497936 448173
+pdb7bv2.ent 7946110 773145

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/cross/pdb_gz.ffdata

Binary file test-data/cross/pdb_gz.ffdata has changed

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/cross/pdb_gz.ffindex
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cross/pdb_gz.ffindex Mon Mar 29 21:48:56 2021 +0000

@@ -0,0 +1,11 @@
+pdb6vyb.ent.gz 0 464845
+pdb6vyo.ent.gz 464845 189205
+pdb6w37.ent.gz 654050 15368
+pdb6w4h.ent.gz 669418 168909
+pdb6w9c.ent.gz 838327 318155
+pdb6w9q.ent.gz 1156482 46740
+pdb6wey.ent.gz 1203222 107427
+pdb6wji.ent.gz 1310649 215621
+pdb6wlc.ent.gz 1526270 265637
+pdb7bqy.ent.gz 1791907 115398
+pdb7bv2.ent.gz 1907305 167678

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/ffindex_indices.loc
--- a/test-data/ffindex_indices.loc Tue Mar 23 13:55:42 2021 +0000
+++ b/test-data/ffindex_indices.loc Mon Mar 29 21:48:56 2021 +0000

@@ -1,5 +1,7 @@
##ffindex indices
#unique_id display name path type
-pdb01_model PDB 2021-03-17-model ${__HERE__}/model/pdb_structures pdb
+pdb01_model PDB 2021-03-17-model ${__HERE__}/model/pdb pdb
+pdb02_model PDB_GZ 2021-03-17-model ${__HERE__}/model/pdb_gz pdb
pdb01_cross PDB 2021-03-17-cross ${__HERE__}/cross/pdb pdb
+pdb02_cross PDB_GZ 2021-03-17-cross ${__HERE__}/cross/pdb_gz pdb
hhr_model HHR model - cross ${__HERE__}/model/hhr hhr

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/model/pdb.ffdata
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/model/pdb.ffdata Mon Mar 29 21:48:56 2021 +0000

b'@@ -0,0 +1,122458 @@\n+HEADER HYDROLASE/VIRAL PROTEIN 01-AUG-05 2AJF \n+TITLE STRUCTURE OF SARS CORONAVIRUS SPIKE RECEPTOR-BINDING DOMAIN COMPLEXED \n+TITLE 2 WITH ITS RECEPTOR \n+COMPND MOL_ID: 1; \n+COMPND 2 MOLECULE: ANGIOTENSIN-CONVERTING ENZYME-RELATED CARBOXYPEPTIDASE \n+COMPND 3 (ACE2); \n+COMPND 4 CHAIN: A, B; \n+COMPND 5 FRAGMENT: RESIDUES 19-615; \n+COMPND 6 SYNONYM: ACE-RELATED CARBOXYPEPTIDASE, ANGIOTENSIN-CONVERTING ENZYME \n+COMPND 7 HOMOLOG, ACEH; \n+COMPND 8 EC: 3.4.17.-; \n+COMPND 9 ENGINEERED: YES; \n+COMPND 10 MOL_ID: 2; \n+COMPND 11 MOLECULE: SARS-CORONAVIRUS SPIKE PROTEIN; \n+COMPND 12 CHAIN: E, F; \n+COMPND 13 FRAGMENT: RECEPTOR-BINDING DOMAIN, RESIDUES 323-502; \n+COMPND 14 SYNONYM: SPIKE GLYCOPROTEIN, PEPLOMER PROTEIN, E2; \n+COMPND 15 ENGINEERED: YES \n+SOURCE MOL_ID: 1; \n+SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; \n+SOURCE 3 ORGANISM_COMMON: HUMAN; \n+SOURCE 4 ORGANISM_TAXID: 9606; \n+SOURCE 5 GENE: ACE2; \n+SOURCE 6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA; \n+SOURCE 7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM; \n+SOURCE 8 EXPRESSION_SYSTEM_TAXID: 7108; \n+SOURCE 9 EXPRESSION_SYSTEM_CELL_LINE: SF9; \n+SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS; \n+SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PFASTBAC 1; \n+SOURCE 12 MOL_ID: 2; \n+SOURCE 13 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; \n+SOURCE 14 ORGANISM_TAXID: 227859; \n+SOURCE 15 STRAIN: SARS; \n+SOURCE 16 GENE: S; \n+SOURCE 17 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA; \n+SOURCE 18 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM; \n+SOURCE 19 EXPRESSION_SYSTEM_TAXID: 7108; \n+SOURCE 20 EXPRESSION_SYSTEM_CELL_LINE: SF9; \n+SOURCE 21 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS; \n+SOURCE 22 EXPRESSION_SYSTEM_PLASMID: PFASTBAC 1 \n+KEYWDS ANTIPARALLEL BETA SHEET, EXTENDED LOOP, HYDROLASE-VIRAL PROTEIN \n+KEYWDS 2 COMPLEX \n+EXPDTA X-RAY DIFFRACTION \n+AUTHOR F.LI,W.LI,M.FARZAN,S.C.HARRISON \n+REVDAT 4 29-JUL-20 2AJF 1 COMPND REMARK HETNAM LINK \n+REVDAT 4 2 1 SITE ATOM \n+REVDAT 3 13-JUL-11 2AJF 1 VERSN \n+REVDAT 2 24-FEB-09 2AJF 1 VERSN \n+REVDAT 1 20-SEP-05 2AJF 0 '..b' \n+CONECT 996410377 \n+CONECT 999321543 \n+CONECT1005410901 \n+CONECT10377 9964 \n+CONECT1090110054 \n+CONECT1099811403 \n+CONECT1140310998 \n+CONECT1159611687 \n+CONECT1168711596 \n+CONECT1178711845 \n+CONECT1184511787 \n+CONECT1225012417 \n+CONECT1229112331 \n+CONECT1233112291 \n+CONECT1241712250 \n+CONECT13940 2390 \n+CONECT1430114387 \n+CONECT1438714301 \n+CONECT1468615044 \n+CONECT1504414686 \n+CONECT1597216085 \n+CONECT1608515972 \n+CONECT1686416937 \n+CONECT1693716864 \n+CONECT1722017427 \n+CONECT1742717220 \n+CONECT1756717980 \n+CONECT17596 6337 \n+CONECT1765718504 \n+CONECT1798017567 \n+CONECT1850417657 \n+CONECT1860119006 \n+CONECT1900618601 \n+CONECT1919919290 \n+CONECT1929019199 \n+CONECT1939019448 \n+CONECT1944819390 \n+CONECT1985320020 \n+CONECT1989419934 \n+CONECT1993419894 \n+CONECT2002019853 \n+CONECT21543 9993 \n+CONECT2190421990 \n+CONECT2199021904 \n+CONECT2228922647 \n+CONECT2264722289 \n+MASTER 1140 0 0 66 180 0 0 622806 3 78 294 \n+END \n'

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/model/pdb.ffindex
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/model/pdb.ffindex Mon Mar 29 21:48:56 2021 +0000

@@ -0,0 +1,7 @@
+pdb2ajf.ent 0 1135053
+pdb6cs2.ent 1135053 2523474
+pdb6ilf.ent 3658527 548208
+pdb6lzg.ent 4206735 1136349
+pdb6m0j.ent 5343084 583362
+pdb6m18.ent 5926446 1974699
+pdb6x29.ent 7901145 2017953

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/model/pdb_gz.ffdata

Binary file test-data/model/pdb_gz.ffdata has changed

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/model/pdb_gz.ffindex
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/model/pdb_gz.ffindex Mon Mar 29 21:48:56 2021 +0000

@@ -0,0 +1,7 @@
+pdb2ajf.ent.gz 0 268925
+pdb6cs2.ent.gz 268925 529974
+pdb6ilf.ent.gz 798899 140838
+pdb6lzg.ent.gz 939737 282718
+pdb6m0j.ent.gz 1222455 140487
+pdb6m18.ent.gz 1362942 425926
+pdb6x29.ent.gz 1788868 432899

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/model/pdb_structures.ffdata
--- a/test-data/model/pdb_structures.ffdata Tue Mar 23 13:55:42 2021 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,122458 +0,0 @@\n-HEADER HYDROLASE/VIRAL PROTEIN 01-AUG-05 2AJF \n-TITLE STRUCTURE OF SARS CORONAVIRUS SPIKE RECEPTOR-BINDING DOMAIN COMPLEXED \n-TITLE 2 WITH ITS RECEPTOR \n-COMPND MOL_ID: 1; \n-COMPND 2 MOLECULE: ANGIOTENSIN-CONVERTING ENZYME-RELATED CARBOXYPEPTIDASE \n-COMPND 3 (ACE2); \n-COMPND 4 CHAIN: A, B; \n-COMPND 5 FRAGMENT: RESIDUES 19-615; \n-COMPND 6 SYNONYM: ACE-RELATED CARBOXYPEPTIDASE, ANGIOTENSIN-CONVERTING ENZYME \n-COMPND 7 HOMOLOG, ACEH; \n-COMPND 8 EC: 3.4.17.-; \n-COMPND 9 ENGINEERED: YES; \n-COMPND 10 MOL_ID: 2; \n-COMPND 11 MOLECULE: SARS-CORONAVIRUS SPIKE PROTEIN; \n-COMPND 12 CHAIN: E, F; \n-COMPND 13 FRAGMENT: RECEPTOR-BINDING DOMAIN, RESIDUES 323-502; \n-COMPND 14 SYNONYM: SPIKE GLYCOPROTEIN, PEPLOMER PROTEIN, E2; \n-COMPND 15 ENGINEERED: YES \n-SOURCE MOL_ID: 1; \n-SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; \n-SOURCE 3 ORGANISM_COMMON: HUMAN; \n-SOURCE 4 ORGANISM_TAXID: 9606; \n-SOURCE 5 GENE: ACE2; \n-SOURCE 6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA; \n-SOURCE 7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM; \n-SOURCE 8 EXPRESSION_SYSTEM_TAXID: 7108; \n-SOURCE 9 EXPRESSION_SYSTEM_CELL_LINE: SF9; \n-SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS; \n-SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PFASTBAC 1; \n-SOURCE 12 MOL_ID: 2; \n-SOURCE 13 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; \n-SOURCE 14 ORGANISM_TAXID: 227859; \n-SOURCE 15 STRAIN: SARS; \n-SOURCE 16 GENE: S; \n-SOURCE 17 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA; \n-SOURCE 18 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM; \n-SOURCE 19 EXPRESSION_SYSTEM_TAXID: 7108; \n-SOURCE 20 EXPRESSION_SYSTEM_CELL_LINE: SF9; \n-SOURCE 21 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS; \n-SOURCE 22 EXPRESSION_SYSTEM_PLASMID: PFASTBAC 1 \n-KEYWDS ANTIPARALLEL BETA SHEET, EXTENDED LOOP, HYDROLASE-VIRAL PROTEIN \n-KEYWDS 2 COMPLEX \n-EXPDTA X-RAY DIFFRACTION \n-AUTHOR F.LI,W.LI,M.FARZAN,S.C.HARRISON \n-REVDAT 4 29-JUL-20 2AJF 1 COMPND REMARK HETNAM LINK \n-REVDAT 4 2 1 SITE ATOM \n-REVDAT 3 13-JUL-11 2AJF 1 VERSN \n-REVDAT 2 24-FEB-09 2AJF 1 VERSN \n-REVDAT 1 20-SEP-05 2AJF 0 '..b' \n-CONECT 996410377 \n-CONECT 999321543 \n-CONECT1005410901 \n-CONECT10377 9964 \n-CONECT1090110054 \n-CONECT1099811403 \n-CONECT1140310998 \n-CONECT1159611687 \n-CONECT1168711596 \n-CONECT1178711845 \n-CONECT1184511787 \n-CONECT1225012417 \n-CONECT1229112331 \n-CONECT1233112291 \n-CONECT1241712250 \n-CONECT13940 2390 \n-CONECT1430114387 \n-CONECT1438714301 \n-CONECT1468615044 \n-CONECT1504414686 \n-CONECT1597216085 \n-CONECT1608515972 \n-CONECT1686416937 \n-CONECT1693716864 \n-CONECT1722017427 \n-CONECT1742717220 \n-CONECT1756717980 \n-CONECT17596 6337 \n-CONECT1765718504 \n-CONECT1798017567 \n-CONECT1850417657 \n-CONECT1860119006 \n-CONECT1900618601 \n-CONECT1919919290 \n-CONECT1929019199 \n-CONECT1939019448 \n-CONECT1944819390 \n-CONECT1985320020 \n-CONECT1989419934 \n-CONECT1993419894 \n-CONECT2002019853 \n-CONECT21543 9993 \n-CONECT2190421990 \n-CONECT2199021904 \n-CONECT2228922647 \n-CONECT2264722289 \n-MASTER 1140 0 0 66 180 0 0 622806 3 78 294 \n-END \n'

diff -r dbbcc7cd889f -r 3175a61346e8 test-data/model/pdb_structures.ffindex
--- a/test-data/model/pdb_structures.ffindex Tue Mar 23 13:55:42 2021 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

@@ -1,7 +0,0 @@
-2ajf.pdb 0 1135053
-6cs2.pdb 1135053 2523474
-6ilf.pdb 3658527 548208
-6lzg.pdb 4206735 1136349
-6m0j.pdb 5343084 583362
-6m18.pdb 5926446 1974699
-6x29.pdb 7901145 2017953

b'@@ -0,0 +1,20118 @@\n+ATOM 1 N THR 0 15 -27.314 51.427 -1.108 0.00 0.00\n+ATOM 2 CA THR 0 15 -28.525 51.058 -0.468 0.00 0.00\n+ATOM 3 CB THR 0 15 -29.349 52.399 -0.325 0.00 0.00\n+ATOM 4 OG1 THR 0 15 -28.710 53.119 0.780 0.00 0.00\n+ATOM 5 CG2 THR 0 15 -30.847 52.255 -0.067 0.00 0.00\n+ATOM 6 C THR 0 15 -29.358 50.046 -1.293 0.00 0.00\n+ATOM 7 O THR 0 15 -29.894 49.087 -0.750 0.00 0.00\n+ATOM 8 N ILE 0 21 -29.420 50.239 -2.609 0.00 0.00\n+ATOM 9 CA ILE 0 21 -30.118 49.318 -3.446 0.00 0.00\n+ATOM 10 CB ILE 0 21 -30.110 49.817 -4.909 0.00 0.00\n+ATOM 11 CG1 ILE 0 21 -30.876 51.144 -5.036 0.00 0.00\n+ATOM 12 CG2 ILE 0 21 -30.695 48.723 -5.780 0.00 0.00\n+ATOM 13 CD1 ILE 0 21 -30.862 51.806 -6.392 0.00 0.00\n+ATOM 14 C ILE 0 21 -29.471 47.872 -3.366 0.00 0.00\n+ATOM 15 O ILE 0 21 -30.163 46.865 -3.261 0.00 0.00\n+ATOM 16 N GLU 0 22 -28.140 47.813 -3.401 0.00 0.00\n+ATOM 17 CA GLU 0 22 -27.489 46.558 -3.297 0.00 0.00\n+ATOM 18 CB GLU 0 22 -25.987 46.772 -3.507 0.00 0.00\n+ATOM 19 CG GLU 0 22 -25.669 47.430 -4.845 0.00 0.00\n+ATOM 20 CD GLU 0 22 -24.183 47.729 -5.077 0.00 0.00\n+ATOM 21 OE1 GLU 0 22 -23.413 47.875 -4.095 0.00 0.00\n+ATOM 22 OE2 GLU 0 22 -23.793 47.849 -6.265 0.00 0.00\n+ATOM 23 C GLU 0 22 -27.747 45.862 -1.934 0.00 0.00\n+ATOM 24 O GLU 0 22 -27.995 44.661 -1.882 0.00 0.00\n+ATOM 25 N GLU 0 23 -27.734 46.629 -0.846 0.00 0.00\n+ATOM 26 CA GLU 0 23 -28.026 46.073 0.441 0.00 0.00\n+ATOM 27 CB GLU 0 23 -27.816 47.154 1.506 0.00 0.00\n+ATOM 28 CG GLU 0 23 -26.406 47.732 1.485 0.00 0.00\n+ATOM 29 CD GLU 0 23 -26.162 48.866 2.486 0.00 0.00\n+ATOM 30 OE1 GLU 0 23 -27.127 49.556 2.900 0.00 0.00\n+ATOM 31 OE2 GLU 0 23 -24.975 49.087 2.837 0.00 0.00\n+ATOM 32 C GLU 0 23 -29.421 45.470 0.477 0.00 0.00\n+ATOM 33 O GLU 0 23 -29.641 44.341 0.938 0.00 0.00\n+ATOM 34 N GLN 0 24 -30.371 46.228 -0.066 0.00 0.00\n+ATOM 35 CA GLN 0 24 -31.776 45.730 -0.094 0.00 0.00\n+ATOM 36 CB GLN 0 24 -32.706 46.851 -0.567 0.00 0.00\n+ATOM 37 CG GLN 0 24 -32.654 48.080 0.348 0.00 0.00\n+ATOM 38 CD GLN 0 24 -33.531 49.226 -0.120 0.00 0.00\n+ATOM 39 OE1 GLN 0 24 -34.755 49.099 -0.200 0.00 0.00\n+ATOM 40 NE2 GLN 0 24 -32.907 50.358 -0.429 0.00 0.00\n+ATOM 41 C GLN 0 24 -31.874 44.516 -0.994 0.00 0.00\n+ATOM 42 O GLN 0 24 -32.629 43.586 -0.715 0.00 0.00\n+ATOM 43 N ALA 0 25 -31.072 44.502 -2.058 0.00 0.00\n+ATOM 44 CA ALA 0 25 -31.054 43.355 -2.983 0.00 0.00\n+ATOM 45 CB ALA 0 25 -30.235 43.611 -4.245 0.00 0.00\n+ATOM 46 C ALA 0 25 -30.608 42.099 -2.274 0.00 0.00\n+ATOM 47 O ALA 0 25 -31.219 41.062 -2.510 0.00 0.00\n+ATOM 48 N LYS 0 26 -29.642 42.156 -1.359 0.00 0.00\n+ATOM 49 CA LYS 0 26 -29.217 41.040 -0.580 0.00 0.00\n+ATOM 50 CB LYS 0 26 -27.939 41.263 0.212 0.00 0.00\n+ATOM 51 CG LYS 0 26 -26.736 41.485 -0.714 0.00 0.00\n+ATOM 52 CD LYS 0 26 -25.446 41.492 0.065 0.00 0.00\n+ATOM 53 CE LYS 0 26 -24.203 41.781 -0.766 0.00 0.00\n+ATOM 54 NZ LYS 0 26 -23.291 42.716 -0.034 0.00 0.00\n+ATOM 55 C LYS 0 26 -30.363 40.543 0.269 0.00 0.00\n+ATOM 56 O LYS 0 26 -30.495 39.324 0.340 0.00 0.00\n+ATOM 57 N THR 0 27 -31.220 41.395 0.816 0.00 0.00\n+ATOM 58 CA THR 0 27 -32.380 41.138 1.545 0.00 0.00\n+ATOM 59 CB THR 0 27 -33'..b'LEU B 518 -27.092 35.368 39.831 1.00 1.00\n+ATOM 6355 N HIS B 519 -24.490 34.792 44.136 1.00 1.00\n+ATOM 6356 CA HIS B 519 -24.133 34.802 45.555 1.00 1.00\n+ATOM 6357 C HIS B 519 -25.434 34.562 46.317 1.00 1.00\n+ATOM 6358 O HIS B 519 -26.069 35.478 46.846 1.00 1.00\n+ATOM 6359 CB HIS B 519 -23.472 36.116 45.960 1.00 1.00\n+ATOM 6360 CG HIS B 519 -22.571 36.702 44.913 1.00 1.00\n+ATOM 6361 ND1 HIS B 519 -22.447 38.062 44.723 1.00 1.00\n+ATOM 6362 CD2 HIS B 519 -21.734 36.121 44.020 1.00 1.00\n+ATOM 6363 CE1 HIS B 519 -21.585 38.293 43.749 1.00 1.00\n+ATOM 6364 NE2 HIS B 519 -21.138 37.132 43.305 1.00 1.00\n+ATOM 6365 N ALA B 520 -25.864 33.306 46.220 1.00 1.00\n+ATOM 6366 CA ALA B 520 -27.143 32.918 46.841 1.00 1.00\n+ATOM 6367 C ALA B 520 -27.192 31.422 47.130 1.00 1.00\n+ATOM 6368 O ALA B 520 -26.193 30.724 46.949 1.00 1.00\n+ATOM 6369 CB ALA B 520 -28.299 33.350 45.973 1.00 1.00\n+ATOM 6370 N PRO B 521 -28.397 30.923 47.428 1.00 1.00\n+ATOM 6371 CA PRO B 521 -28.665 29.559 47.872 1.00 1.00\n+ATOM 6372 C PRO B 521 -27.834 28.356 47.421 1.00 1.00\n+ATOM 6373 O PRO B 521 -27.348 27.705 48.296 1.00 1.00\n+ATOM 6374 CB PRO B 521 -30.088 29.297 47.361 1.00 1.00\n+ATOM 6375 CG PRO B 521 -30.406 30.509 46.518 1.00 1.00\n+ATOM 6376 CD PRO B 521 -29.634 31.618 47.193 1.00 1.00\n+ATOM 6377 N ALA B 522 -27.700 28.151 46.112 1.00 1.00\n+ATOM 6378 CA ALA B 522 -27.109 26.958 45.451 1.00 1.00\n+ATOM 6379 C ALA B 522 -28.060 25.806 45.747 1.00 1.00\n+ATOM 6380 O ALA B 522 -27.901 25.149 46.754 1.00 1.00\n+ATOM 6381 CB ALA B 522 -25.671 26.664 45.789 1.00 1.00\n+ATOM 6382 N THR B 523 -29.050 25.637 44.878 1.00 1.00\n+ATOM 6383 CA THR B 523 -30.113 24.648 45.141 1.00 1.00\n+ATOM 6384 C THR B 523 -30.027 23.457 44.203 1.00 1.00\n+ATOM 6385 O THR B 523 -30.712 22.475 44.517 1.00 1.00\n+ATOM 6386 CB THR B 523 -31.507 25.262 45.014 1.00 1.00\n+ATOM 6387 OG1 THR B 523 -31.448 26.305 44.050 1.00 1.00\n+ATOM 6388 CG2 THR B 523 -32.047 25.787 46.324 1.00 1.00\n+ATOM 6389 N VAL B 524 -29.323 23.554 43.070 1.00 1.00\n+ATOM 6390 CA VAL B 524 -29.279 22.285 42.337 1.00 1.00\n+ATOM 6391 C VAL B 524 -27.894 21.661 42.482 1.00 1.00\n+ATOM 6392 O VAL B 524 -26.978 22.017 41.725 1.00 1.00\n+ATOM 6393 CB VAL B 524 -29.651 22.494 40.857 1.00 1.00\n+ATOM 6394 CG1 VAL B 524 -29.511 21.199 40.054 1.00 1.00\n+ATOM 6395 CG2 VAL B 524 -31.058 23.051 40.743 1.00 1.00\n+ATOM 6396 N CYS B 525 -27.684 20.766 43.453 1.00 1.00\n+ATOM 6397 CA CYS B 525 -26.359 20.149 43.477 1.00 1.00\n+ATOM 6398 C CYS B 525 -26.224 18.882 42.631 1.00 1.00\n+ATOM 6399 O CYS B 525 -25.431 18.840 41.686 1.00 1.00\n+ATOM 6400 CB CYS B 525 -25.982 19.850 44.930 1.00 1.00\n+ATOM 6401 SG CYS B 525 -25.751 21.332 45.937 1.00 1.00\n+ATOM 6402 N GLY B 526 -27.018 17.888 43.011 1.00 1.00\n+ATOM 6403 CA GLY B 526 -27.110 16.586 42.340 1.00 1.00\n+ATOM 6404 C GLY B 526 -25.875 15.708 42.445 1.00 1.00\n+ATOM 6405 O GLY B 526 -24.991 15.861 41.632 1.00 1.00\n+ATOM 6406 N PRO B 527 -25.747 14.782 43.409 1.00 1.00\n+ATOM 6407 CA PRO B 527 -24.645 13.836 43.380 1.00 1.00\n+ATOM 6408 C PRO B 527 -24.736 13.069 42.055 1.00 1.00\n+ATOM 6409 O PRO B 527 -25.756 12.483 41.857 1.00 1.00\n+ATOM 6410 CB PRO B 527 -24.973 12.903 44.547 1.00 1.00\n+ATOM 6411 CG PRO B 527 -25.641 13.812 45.523 1.00 1.00\n+ATOM 6412 CD PRO B 527 -26.500 14.705 44.646 1.00 1.00\n+TER\n'