From: gmungoc
Date: Fri, 30 Mar 2018 14:56:41 +0000 (+0100)
Subject: Updated with latest from mchmmer branch
X-Git-Url: http://source.jalview.org/gitweb/?a=commitdiff_plain;h=04a4d60a50394d846d0479c442facebe360b5b9c;p=jalview.git
Updated with latest from mchmmer branch
---
diff --git a/.classpath b/.classpath
index c85feaf..896611c 100644
--- a/.classpath
+++ b/.classpath
@@ -69,5 +69,6 @@
+
diff --git a/RELEASE b/RELEASE
index eb9d7cd..5ad87c8 100644
--- a/RELEASE
+++ b/RELEASE
@@ -1,2 +1,2 @@
-jalview.release=releases/Release_2_10_3_Branch
-jalview.version=2.10.3b1
+jalview.release=releases/Release_2_10_4_Branch
+jalview.version=2.10.4
diff --git a/benchmarking/README b/benchmarking/README
index ccf53c1..d1ec146 100644
--- a/benchmarking/README
+++ b/benchmarking/README
@@ -27,6 +27,9 @@ to install the jalview.jar file in the local maven repository. The pom.xml in th
To get JSON output instead use:
java -jar target/benchmarks.jar -rf json
+ To run a specific benchmark file use:
+ java -jar target/benchmarks.jar
+
JSON output can be viewed quickly by drag-dropping on http://jmh.morethan.io/
To get help use the standard -h option:
@@ -38,3 +41,4 @@ to install the jalview.jar file in the local maven repository. The pom.xml in th
6. If you make changes to the Jalview code everything will need to be refreshed, by performing steps 3-5 again.
+
diff --git a/benchmarking/src/main/java/org/jalview/HiddenColumnsBenchmark.java b/benchmarking/src/main/java/org/jalview/HiddenColumnsBenchmark.java
index d3c67d7..07b76f9 100644
--- a/benchmarking/src/main/java/org/jalview/HiddenColumnsBenchmark.java
+++ b/benchmarking/src/main/java/org/jalview/HiddenColumnsBenchmark.java
@@ -47,128 +47,111 @@ import jalview.datamodel.HiddenColumns;
@Measurement(iterations = 10, time = 500, timeUnit = TimeUnit.MILLISECONDS)
@Fork(1)
public class HiddenColumnsBenchmark
-{
- /*
- * State with multiple hidden columns and a start position set
- */
- @State(Scope.Thread)
- public static class HiddenColsAndStartState
- {
- @Param({ "300", "10000", "100000" })
- public int maxcols;
-
- @Param({ "1", "50", "90" })
- public int startpcnt; // position as percentage of maxcols
-
- @Param({ "1", "15", "100" })
- public int hide;
-
- HiddenColumns h = new HiddenColumns();
-
- Random rand = new Random();
-
- public int hiddenColumn;
-
- public int visibleColumn;
-
- @Setup
- public void setup()
+{
+ /*
+ * State with multiple hidden columns and a start position set
+ */
+ @State(Scope.Thread)
+ public static class HiddenColsAndStartState
+ {
+ @Param({"100", "1000", "10000", "100000", "1000000"})
+ public int maxcols;
+
+ @Param({"1", "50", "90"})
+ public int startpcnt; // position as percentage of maxcols
+
+ @Param({"1","15","100"})
+ public int hide;
+
+ HiddenColumns h = new HiddenColumns();
+ Random rand = new Random();
+
+ public int hiddenColumn;
+ public int visibleColumn;
+
+ @Setup
+ public void setup()
+ {
+ rand.setSeed(1234);
+ int lastcol = 0;
+ while (lastcol < maxcols)
+ {
+ int count = rand.nextInt(100);
+ lastcol += count;
+ h.hideColumns(lastcol, lastcol+hide);
+ lastcol+=hide;
+ }
+
+ // make sure column at start is hidden
+ hiddenColumn = (int)(maxcols * startpcnt/100.0);
+ h.hideColumns(hiddenColumn, hiddenColumn);
+
+ // and column after start is visible
+ ColumnSelection sel = new ColumnSelection();
+ h.revealHiddenColumns(hiddenColumn+hide, sel);
+ visibleColumn = hiddenColumn+hide;
+
+ System.out.println("Maxcols: " + maxcols + " HiddenCol: " + hiddenColumn + " Hide: " + hide);
+ System.out.println("Number of hidden columns: " + h.getSize());
+ }
+ }
+
+ /* Convention: functions in alphabetical order */
+
+ @Benchmark
+ @BenchmarkMode({Mode.Throughput})
+ public int benchAdjustForHiddenColumns(HiddenColsAndStartState tstate)
+ {
+ return tstate.h.visibleToAbsoluteColumn(tstate.visibleColumn);
+ }
+
+ @Benchmark
+ @BenchmarkMode({Mode.Throughput})
+ public int benchFindColumnPosition(HiddenColsAndStartState tstate)
+ {
+ return tstate.h.absoluteToVisibleColumn(tstate.visibleColumn);
+ }
+
+ @Benchmark
+ @BenchmarkMode({Mode.Throughput})
+ public int benchGetSize(HiddenColsAndStartState tstate)
{
- rand.setSeed(1234);
- int lastcol = 0;
- while (lastcol < maxcols)
- {
- int count = rand.nextInt(100);
- lastcol += count;
- h.hideColumns(lastcol, lastcol + hide);
- lastcol += hide;
- }
-
- // make sure column at start is hidden
- hiddenColumn = (int) (maxcols * startpcnt / 100.0);
- h.hideColumns(hiddenColumn, hiddenColumn);
-
- // and column after start is visible
- ColumnSelection sel = new ColumnSelection();
- h.revealHiddenColumns(hiddenColumn + hide, sel);
- visibleColumn = hiddenColumn + hide;
-
- System.out.println("Maxcols: " + maxcols + " HiddenCol: "
- + hiddenColumn + " Hide: " + hide);
- System.out.println("Number of hidden columns: " + h.getSize());
+ return tstate.h.getSize();
}
- }
-
- /* Convention: functions in alphabetical order */
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public int benchAdjustForHiddenColumns(HiddenColsAndStartState tstate)
- {
- return tstate.h.adjustForHiddenColumns(tstate.visibleColumn);
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public int benchFindColumnPosition(HiddenColsAndStartState tstate)
- {
- return tstate.h.findColumnPosition(tstate.visibleColumn);
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public List benchFindHiddenRegionPositions(
- HiddenColsAndStartState tstate)
- {
- return tstate.h.findHiddenRegionPositions();
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public ArrayList benchGetHiddenColumnsCopy(
- HiddenColsAndStartState tstate)
- {
- return tstate.h.getHiddenColumnsCopy();
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public int benchGetSize(HiddenColsAndStartState tstate)
- {
- return tstate.h.getSize();
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public HiddenColumns benchHideCols(HiddenColsAndStartState tstate)
- {
- tstate.h.hideColumns(tstate.visibleColumn, tstate.visibleColumn + 2000);
- return tstate.h;
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public boolean benchIsVisible(HiddenColsAndStartState tstate)
- {
- return tstate.h.isVisible(tstate.hiddenColumn);
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public HiddenColumns benchReveal(HiddenColsAndStartState tstate)
- {
- ColumnSelection sel = new ColumnSelection();
- tstate.h.revealHiddenColumns(tstate.hiddenColumn, sel);
- return tstate.h;
- }
-
- @Benchmark
- @BenchmarkMode({ Mode.Throughput })
- public HiddenColumns benchRevealAll(HiddenColsAndStartState tstate)
- {
- ColumnSelection sel = new ColumnSelection();
- tstate.h.revealAllHiddenColumns(sel);
- return tstate.h;
- }
+ @Benchmark
+ @BenchmarkMode({Mode.Throughput})
+ public HiddenColumns benchHideCols(HiddenColsAndStartState tstate)
+ {
+ tstate.h.hideColumns(tstate.visibleColumn,
+ tstate.visibleColumn+2000);
+ return tstate.h;
+ }
+
+ @Benchmark
+ @BenchmarkMode({Mode.Throughput})
+ public boolean benchIsVisible(HiddenColsAndStartState tstate)
+ {
+ return tstate.h.isVisible(tstate.hiddenColumn);
+ }
+
+ @Benchmark
+ @BenchmarkMode({Mode.Throughput})
+ public HiddenColumns benchReveal(HiddenColsAndStartState tstate)
+ {
+ ColumnSelection sel = new ColumnSelection();
+ tstate.h.revealHiddenColumns(tstate.hiddenColumn, sel);
+ return tstate.h;
+ }
+
+ @Benchmark
+ @BenchmarkMode({Mode.Throughput})
+ public HiddenColumns benchRevealAll(HiddenColsAndStartState tstate)
+ {
+ ColumnSelection sel = new ColumnSelection();
+ tstate.h.revealAllHiddenColumns(sel);
+ return tstate.h;
+ }
+
+
}
\ No newline at end of file
diff --git a/build.xml b/build.xml
index 89c3d24..d636a42 100755
--- a/build.xml
+++ b/build.xml
@@ -17,7 +17,9 @@
* You should have received a copy of the GNU General Public License along with Jalview. If not, see .
* The Jalview Authors are detailed in the 'AUTHORS' file.
-->
-
+
@@ -96,6 +98,10 @@
+
+
+
+
@@ -298,6 +304,8 @@
+
+
@@ -431,13 +439,14 @@
-
+
-
+
+
@@ -580,7 +589,6 @@
-
@@ -598,7 +606,6 @@
-
diff --git a/examples/testdata/4IM2_missing.pdb b/examples/testdata/4IM2_missing.pdb
new file mode 100644
index 0000000..35f94b2
--- /dev/null
+++ b/examples/testdata/4IM2_missing.pdb
@@ -0,0 +1,525 @@
+HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-JAN-13 4IM2
+TITLE STRUCTURE OF TANK-BINDING KINASE 1 (Truncated test file)
+ATOM 3510 N LEU A 468 76.337 90.332 -7.628 1.00168.53 N
+ANISOU 3510 N LEU A 468 19760 15191 29082 5189 1248 -1702 N
+ATOM 3511 CA LEU A 468 75.576 90.788 -6.476 1.00181.60 C
+ANISOU 3511 CA LEU A 468 21073 16927 30998 5158 1421 -2051 C
+ATOM 3512 C LEU A 468 76.285 91.971 -5.836 1.00196.57 C
+ANISOU 3512 C LEU A 468 23029 18636 33021 5053 1667 -2229 C
+ATOM 3513 O LEU A 468 75.727 93.067 -5.733 1.00197.97 O
+ANISOU 3513 O LEU A 468 23115 18581 33523 5166 1662 -2304 O
+ATOM 3514 CB LEU A 468 75.409 89.671 -5.449 1.00173.72 C
+ANISOU 3514 CB LEU A 468 19829 16340 29836 4981 1593 -2304 C
+ATOM 3515 CG LEU A 468 74.099 88.882 -5.420 1.00170.58 C
+ANISOU 3515 CG LEU A 468 19142 16142 29529 5074 1449 -2345 C
+ATOM 3516 CD1 LEU A 468 74.023 87.940 -6.581 1.00167.98 C
+ANISOU 3516 CD1 LEU A 468 18951 15858 29015 5180 1156 -2025 C
+ATOM 3517 CD2 LEU A 468 73.988 88.096 -4.145 1.00165.16 C
+ANISOU 3517 CD2 LEU A 468 18217 15818 28720 4865 1706 -2656 C
+ATOM 3518 N ASP A 469 77.529 91.753 -5.429 1.00208.80 N
+ANISOU 3518 N ASP A 469 24731 20282 34322 4836 1875 -2296 N
+ATOM 3519 CA ASP A 469 78.267 92.785 -4.720 1.00223.11 C
+ANISOU 3519 CA ASP A 469 26577 21960 36233 4701 2123 -2500 C
+ATOM 3520 C ASP A 469 78.653 93.973 -5.599 1.00231.96 C
+ANISOU 3520 C ASP A 469 27954 22654 37525 4817 2037 -2283 C
+ATOM 3521 O ASP A 469 78.718 95.100 -5.118 1.00235.71 O
+ANISOU 3521 O ASP A 469 28377 22940 38242 4798 2175 -2449 O
+ATOM 3522 CB ASP A 469 79.506 92.197 -4.057 1.00224.50 C
+ANISOU 3522 CB ASP A 469 26841 22370 36089 4433 2350 -2633 C
+ATOM 3523 CG ASP A 469 79.748 92.767 -2.679 1.00229.51 C
+ANISOU 3523 CG ASP A 469 27303 23107 36794 4254 2637 -3018 C
+ATOM 3524 OD1 ASP A 469 79.958 93.992 -2.564 1.00232.36 O
+ANISOU 3524 OD1 ASP A 469 27695 23203 37387 4262 2718 -3093 O
+ATOM 3525 OD2 ASP A 469 79.751 91.979 -1.709 1.00229.48 O
+ANISOU 3525 OD2 ASP A 469 27145 23450 36598 4098 2779 -3242 O
+ATOM 3526 N PHE A 470 78.904 93.735 -6.882 1.00233.88 N
+ANISOU 3526 N PHE A 470 28481 22742 37641 4931 1813 -1912 N
+ATOM 3527 CA PHE A 470 79.292 94.831 -7.766 1.00237.73 C
+ANISOU 3527 CA PHE A 470 29252 22819 38256 5033 1733 -1677 C
+ATOM 3528 C PHE A 470 78.103 95.470 -8.467 1.00232.15 C
+ANISOU 3528 C PHE A 470 28512 21868 37828 5322 1470 -1512 C
+ATOM 3529 O PHE A 470 78.021 96.691 -8.532 1.00230.69 O
+ANISOU 3529 O PHE A 470 28371 21372 37909 5402 1493 -1517 O
+ATOM 3530 CB PHE A 470 80.344 94.379 -8.784 1.00242.99 C
+ANISOU 3530 CB PHE A 470 30297 23410 38616 4976 1661 -1357 C
+ATOM 3531 CG PHE A 470 80.663 95.388 -9.839 1.00251.53 C
+ANISOU 3531 CG PHE A 470 31709 24074 39788 5089 1550 -1064 C
+ATOM 3532 CD1 PHE A 470 81.658 96.315 -9.620 1.00252.90 C
+ANISOU 3532 CD1 PHE A 470 32021 24036 40032 4942 1771 -1133 C
+ATOM 3533 CD2 PHE A 470 80.005 95.389 -11.059 1.00255.02 C
+ANISOU 3533 CD2 PHE A 470 32335 24339 40221 5330 1225 -715 C
+ATOM 3534 CE1 PHE A 470 81.981 97.242 -10.575 1.00254.75 C
+ANISOU 3534 CE1 PHE A 470 32569 23879 40344 5028 1688 -862 C
+ATOM 3535 CE2 PHE A 470 80.321 96.320 -12.027 1.00256.76 C
+ANISOU 3535 CE2 PHE A 470 32894 24173 40491 5427 1126 -433 C
+ATOM 3536 CZ PHE A 470 81.313 97.248 -11.784 1.00256.57 C
+ANISOU 3536 CZ PHE A 470 33006 23929 40550 5272 1365 -504 C
+ATOM 3537 N CYS A 471 77.190 94.665 -8.997 1.00176.88 N
+ANISOU 3537 N CYS A 471 20955 21812 24441 2225 -3821 -3711 N
+ATOM 3538 CA CYS A 471 76.124 95.233 -9.815 1.00176.41 C
+ANISOU 3538 CA CYS A 471 20820 21906 24301 2124 -3576 -3614 C
+ATOM 3539 C CYS A 471 74.868 95.631 -9.050 1.00176.82 C
+ANISOU 3539 C CYS A 471 21026 22206 23952 2247 -3588 -3734 C
+ATOM 3540 O CYS A 471 74.632 96.811 -8.854 1.00178.66 O
+ANISOU 3540 O CYS A 471 21175 22393 24314 2353 -3749 -3873 O
+ATOM 3541 CB CYS A 471 75.805 94.346 -11.019 1.00173.95 C
+ANISOU 3541 CB CYS A 471 20521 21694 23877 1925 -3217 -3359 C
+ATOM 3542 SG CYS A 471 76.954 94.571 -12.398 1.00273.04 S
+ANISOU 3542 SG CYS A 471 32850 33934 36957 1863 -3075 -3146 S
+ATOM 3543 N ILE A 472 74.068 94.670 -8.603 1.00173.50 N
+ANISOU 3543 N ILE A 472 20813 22023 23085 2253 -3402 -3662 N
+ATOM 3544 CA ILE A 472 72.771 95.033 -8.022 1.00171.09 C
+ANISOU 3544 CA ILE A 472 20616 21936 22453 2374 -3307 -3694 C
+ATOM 3545 C ILE A 472 72.832 96.022 -6.874 1.00177.82 C
+ANISOU 3545 C ILE A 472 21591 22750 23222 2698 -3611 -3931 C
+ATOM 3546 O ILE A 472 71.992 96.914 -6.776 1.00182.92 O
+ANISOU 3546 O ILE A 472 22220 23491 23792 2778 -3598 -3985 O
+ATOM 3547 CB ILE A 472 71.979 93.843 -7.518 1.00159.41 C
+ANISOU 3547 CB ILE A 472 19318 20653 20599 2393 -3038 -3546 C
+ATOM 3548 CG1 ILE A 472 70.708 93.667 -8.341 1.00147.27 C
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+ATOM 3549 CG2 ILE A 472 71.526 94.090 -6.105 1.00155.95 C
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+ATOM 3550 CD1 ILE A 472 70.927 92.915 -9.606 1.00135.92 C
+ANISOU 3550 CD1 ILE A 472 16097 17752 17794 1929 -2643 -3254 C
+ATOM 3551 N ARG A 473 73.812 95.865 -5.996 1.00180.33 N
+ANISOU 3551 N ARG A 473 22055 22917 23544 2920 -3920 -4092 N
+ATOM 3552 CA ARG A 473 73.860 96.762 -4.877 1.00189.65 C
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+ATOM 3553 C ARG A 473 74.328 98.021 -5.558 1.00185.98 C
+ANISOU 3553 C ARG A 473 22628 23344 24692 3195 -4530 -4477 C
+ATOM 3554 O ARG A 473 73.519 98.885 -5.866 1.00181.76 O
+ANISOU 3554 O ARG A 473 22002 22904 24153 3165 -4446 -4474 O
+ATOM 3555 CB ARG A 473 74.803 96.287 -3.768 1.00205.24 C
+ANISOU 3555 CB ARG A 473 25661 25862 26460 3635 -4629 -4545 C
+ATOM 3556 CG ARG A 473 74.468 96.921 -2.433 1.00220.50 C
+ANISOU 3556 CG ARG A 473 27955 27814 28011 4171 -4923 -4787 C
+ATOM 3557 CD ARG A 473 75.337 96.433 -1.295 1.00232.58 C
+ANISOU 3557 CD ARG A 473 29837 29192 29341 4591 -5300 -5003 C
+ATOM 3558 NE ARG A 473 76.763 96.602 -1.549 1.00237.46 N
+ANISOU 3558 NE ARG A 473 30220 29440 30564 4489 -5773 -5205 N
+ATOM 3559 CZ ARG A 473 77.716 95.991 -0.861 1.00240.32 C
+ANISOU 3559 CZ ARG A 473 30786 29623 30903 4725 -6098 -5371 C
+ATOM 3560 NH1 ARG A 473 77.388 95.172 0.115 1.00241.12 N
+ANISOU 3560 NH1 ARG A 473 31370 29900 30344 5100 -5978 -5355 N
+ATOM 3561 NH2 ARG A 473 78.988 96.195 -1.159 1.00241.54 N
+ANISOU 3561 NH2 ARG A 473 30651 29398 31724 4605 -6518 -5533 N
+ATOM 3562 N ASN A 474 75.608 98.073 -5.901 1.00188.74 N
+ANISOU 3562 N ASN A 474 22768 23381 25563 3107 -4772 -4534 N
+ATOM 3563 CA ASN A 474 76.168 99.264 -6.526 1.00188.61 C
+ANISOU 3563 CA ASN A 474 22395 23075 26194 3026 -4977 -4605 C
+ATOM 3564 C ASN A 474 75.420 99.892 -7.729 1.00173.98 C
+ANISOU 3564 C ASN A 474 20312 21326 24467 2781 -4623 -4414 C
+ATOM 3565 O ASN A 474 75.482 101.107 -7.891 1.00176.08 O
+ANISOU 3565 O ASN A 474 20374 21426 25104 2827 -4803 -4518 O
+ATOM 3566 CB ASN A 474 77.650 99.066 -6.857 1.00199.45 C
+ANISOU 3566 CB ASN A 474 23514 24060 28207 2939 -5170 -4595 C
+ATOM 3567 CG ASN A 474 78.504 98.809 -5.625 1.00210.23 C
+ANISOU 3567 CG ASN A 474 25062 25219 29597 3243 -5689 -4883 C
+ATOM 3568 OD1 ASN A 474 78.174 99.240 -4.527 1.00215.26 O
+ANISOU 3568 OD1 ASN A 474 25969 25891 29928 3596 -6043 -5160 O
+ATOM 3569 ND2 ASN A 474 79.613 98.103 -5.810 1.00212.07 N
+ANISOU 3569 ND2 ASN A 474 25176 25222 30179 3148 -5748 -4822 N
+ATOM 3570 N ILE A 475 74.722 99.114 -8.562 1.00161.86 N
+ANISOU 3570 N ILE A 475 18813 20033 22652 2556 -4165 -4158 N
+ATOM 3571 CA ILE A 475 74.022 99.727 -9.709 1.00154.84 C
+ANISOU 3571 CA ILE A 475 17755 19216 21861 2390 -3885 -4015 C
+ATOM 3572 C ILE A 475 72.785 100.520 -9.312 1.00159.27 C
+ANISOU 3572 C ILE A 475 18401 19995 22121 2490 -3891 -4125 C
+ATOM 3573 O ILE A 475 72.662 101.687 -9.663 1.00162.60 O
+ANISOU 3573 O ILE A 475 18651 20327 22804 2505 -3962 -4186 O
+ATOM 3574 CB ILE A 475 73.600 98.727 -10.818 1.00214.93 C
+ANISOU 3574 CB ILE A 475 25397 26975 29293 2173 -3475 -3753 C
+ATOM 3575 CG1 ILE A 475 74.808 98.227 -11.613 1.00218.74 C
+ANISOU 3575 CG1 ILE A 475 25753 27211 30145 2083 -3390 -3585 C
+ATOM 3576 CG2 ILE A 475 72.618 99.379 -11.789 1.00210.37 C
+ANISOU 3576 CG2 ILE A 475 24743 26509 28681 2097 -3256 -3677 C
+ATOM 3577 CD1 ILE A 475 74.446 97.201 -12.664 1.00218.15 C
+ANISOU 3577 CD1 ILE A 475 25777 27260 29850 1946 -3056 -3359 C
+ATOM 3578 N GLU A 476 71.856 99.893 -8.600 1.00156.45 N
+ANISOU 3578 N GLU A 476 18293 19907 21245 2571 -3778 -4120 N
+ATOM 3579 CA GLU A 476 70.623 100.594 -8.252 1.00142.72 C
+ANISOU 3579 CA GLU A 476 16627 18370 19231 2677 -3720 -4176 C
+ATOM 3580 C GLU A 476 70.845 101.560 -7.094 1.00144.41 C
+ANISOU 3580 C GLU A 476 16959 18500 19412 3012 -4114 -4440 C
+ATOM 3581 O GLU A 476 70.012 102.417 -6.811 1.00142.58 O
+ANISOU 3581 O GLU A 476 16768 18380 19024 3141 -4136 -4517 O
+ATOM 3582 CB GLU A 476 69.486 99.616 -7.958 1.00128.68 C
+ANISOU 3582 CB GLU A 476 15020 16860 17012 2665 -3395 -4018 C
+ATOM 3583 CG GLU A 476 69.562 98.905 -6.628 1.00128.73 C
+ANISOU 3583 CG GLU A 476 15321 16930 16662 2941 -3433 -4041 C
+ATOM 3584 CD GLU A 476 68.465 97.866 -6.484 1.00133.35 C
+ANISOU 3584 CD GLU A 476 15992 17719 16955 2900 -3026 -3806 C
+ATOM 3585 OE1 GLU A 476 68.285 97.061 -7.422 1.00132.30 O
+ANISOU 3585 OE1 GLU A 476 15710 17598 16962 2603 -2816 -3643 O
+ATOM 3586 OE2 GLU A 476 67.768 97.860 -5.448 1.00136.37 O
+ANISOU 3586 OE2 GLU A 476 16588 18223 17003 3196 -2912 -3773 O
+ATOM 3587 N LYS A 477 71.990 101.424 -6.439 1.00148.46 N
+ANISOU 3587 N LYS A 477 17534 18788 20087 3179 -4467 -4596 N
+ATOM 3588 CA LYS A 477 72.399 102.365 -5.405 1.00154.25 C
+ANISOU 3588 CA LYS A 477 18378 19348 20882 3544 -4976 -4907 C
+ATOM 3589 C LYS A 477 72.634 103.732 -5.994 1.00159.76 C
+ANISOU 3589 C LYS A 477 18754 19833 22117 3467 -5183 -5014 C
+ATOM 3590 O LYS A 477 72.568 104.742 -5.292 1.00158.01 O
+ANISOU 3590 O LYS A 477 18598 19516 21921 3749 -5568 -5266 O
+ATOM 3591 CB LYS A 477 73.667 101.883 -4.706 1.00154.03 C
+ANISOU 3591 CB LYS A 477 18446 19057 21022 3730 -5372 -5076 C
+ATOM 3592 CG LYS A 477 73.367 100.787 -3.750 1.00149.76 C
+ANISOU 3592 CG LYS A 477 18324 18717 19861 3975 -5258 -5042 C
+ATOM 3593 CD LYS A 477 74.437 100.554 -2.740 1.00143.39 C
+ANISOU 3593 CD LYS A 477 17737 17664 19082 4327 -5762 -5306 C
+ATOM 3594 CE LYS A 477 73.739 100.087 -1.488 1.00145.72 C
+ANISOU 3594 CE LYS A 477 18569 18186 18613 4805 -5697 -5337 C
+ATOM 3595 NZ LYS A 477 74.661 99.556 -0.469 1.00149.42 N
+ANISOU 3595 NZ LYS A 477 19366 18470 18936 5206 -6108 -5561 N
+ATOM 3596 N THR A 478 72.908 103.757 -7.293 1.00166.45 N
+ANISOU 3596 N THR A 478 19271 20589 23384 3124 -4918 -4810 N
+ATOM 3597 CA THR A 478 73.186 105.012 -7.968 1.00170.99 C
+ANISOU 3597 CA THR A 478 19509 20929 24531 3052 -5023 -4844 C
+ATOM 3598 C THR A 478 71.905 105.733 -8.391 1.00172.33 C
+ANISOU 3598 C THR A 478 19686 21358 24435 2999 -4780 -4796 C
+ATOM 3599 O THR A 478 71.021 105.170 -9.046 1.00163.10 O
+ANISOU 3599 O THR A 478 18581 20461 22928 2823 -4356 -4594 O
+ATOM 3600 CB THR A 478 74.217 104.856 -9.128 1.00146.93 C
+ANISOU 3600 CB THR A 478 16115 17589 22125 2815 -4843 -4626 C
+ATOM 3601 OG1 THR A 478 74.873 106.106 -9.369 1.00147.15 O
+ANISOU 3601 OG1 THR A 478 15790 17239 22881 2857 -5085 -4705 O
+ATOM 3602 CG2 THR A 478 73.562 104.391 -10.425 1.00144.32 C
+ANISOU 3602 CG2 THR A 478 15764 17473 21597 2570 -4282 -4318 C
+ATOM 3603 N VAL A 479 71.809 106.979 -7.944 1.00177.73 N
+ANISOU 3603 N VAL A 479 20309 21929 25291 3181 -5110 -5014 N
+ATOM 3604 CA VAL A 479 70.674 107.838 -8.218 1.00175.65 C
+ANISOU 3604 CA VAL A 479 20044 21875 24819 3171 -4959 -5013 C
+ATOM 3605 C VAL A 479 71.176 109.077 -8.939 1.00177.67 C
+ANISOU 3605 C VAL A 479 19928 21830 25749 3101 -5069 -5035 C
+ATOM 3606 O VAL A 479 72.353 109.417 -8.840 1.00179.02 O
+ANISOU 3606 O VAL A 479 19865 21600 26555 3150 -5387 -5121 O
+ATOM 3607 CB VAL A 479 69.983 108.266 -6.909 1.00168.37 C
+ANISOU 3607 CB VAL A 479 19442 21113 23418 3524 -5243 -5249 C
+ATOM 3608 CG1 VAL A 479 69.008 109.403 -7.169 1.00162.23 C
+ANISOU 3608 CG1 VAL A 479 18603 20470 22565 3531 -5176 -5285 C
+ATOM 3609 CG2 VAL A 479 69.288 107.080 -6.256 1.00163.89 C
+ANISOU 3609 CG2 VAL A 479 19236 20856 22180 3624 -4991 -5142 C
+ATOM 3610 N MET A 486 57.931 103.433 -6.150 1.00 92.00 N
+ANISOU 3610 N MET A 486 10154 13425 11375 3371 -1523 -3283 N
+ATOM 3611 CA MET A 486 56.824 104.104 -5.482 1.00110.61 C
+ANISOU 3611 CA MET A 486 12558 15882 13585 3644 -1287 -3161 C
+ATOM 3612 C MET A 486 56.182 105.150 -6.389 1.00111.38 C
+ANISOU 3612 C MET A 486 12428 16016 13877 3424 -1416 -3308 C
+ATOM 3613 O MET A 486 56.000 106.305 -6.002 1.00120.35 O
+ANISOU 3613 O MET A 486 13691 17243 14794 3639 -1526 -3430 O
+ATOM 3614 CB MET A 486 57.288 104.743 -4.170 1.00120.60 C
+ANISOU 3614 CB MET A 486 14253 17221 14347 4174 -1395 -3243 C
+ATOM 3615 CG MET A 486 58.405 105.768 -4.316 1.00126.87 C
+ANISOU 3615 CG MET A 486 15171 17987 15047 4196 -1944 -3629 C
+ATOM 3616 SD MET A 486 58.150 107.169 -3.210 1.00146.78 S
+ANISOU 3616 SD MET A 486 18044 20597 17128 4757 -2124 -3782 S
+ATOM 3617 CE MET A 486 58.003 106.326 -1.640 1.00102.35 C
+ANISOU 3617 CE MET A 486 12883 15002 11003 5391 -1797 -3524 C
+ATOM 3618 N GLY A 496 57.154 99.412 -2.065 1.00157.62 N
+ANISOU 3618 N GLY A 496 19150 21656 19083 4616 82 -2024 N
+ATOM 3619 CA GLY A 496 57.031 99.217 -3.498 1.00158.07 C
+ANISOU 3619 CA GLY A 496 18749 21636 19677 3991 -116 -2141 C
+ATOM 3620 C GLY A 496 57.664 97.914 -3.942 1.00163.71 C
+ANISOU 3620 C GLY A 496 19349 22235 20619 3709 -140 -2093 C
+ATOM 3621 O GLY A 496 58.040 97.090 -3.111 1.00167.17 O
+ANISOU 3621 O GLY A 496 20009 22652 20858 3970 79 -1915 O
+ATOM 3622 N GLU A 497 57.778 97.722 -5.254 1.00166.67 N
+ANISOU 3622 N GLU A 497 19413 22530 21383 3222 -403 -2250 N
+ATOM 3623 CA GLU A 497 58.431 96.534 -5.792 1.00170.73 C
+ANISOU 3623 CA GLU A 497 19840 22933 22098 2955 -485 -2239 C
+ATOM 3624 C GLU A 497 59.931 96.621 -5.556 1.00172.64 C
+ANISOU 3624 C GLU A 497 20403 23228 21965 3043 -809 -2472 C
+ATOM 3625 O GLU A 497 60.589 95.609 -5.311 1.00173.01 O
+ANISOU 3625 O GLU A 497 20547 23223 21965 3047 -764 -2395 O
+ATOM 3626 CB GLU A 497 58.173 96.394 -7.290 1.00169.62 C
+ANISOU 3626 CB GLU A 497 19361 22681 22408 2505 -727 -2374 C
+ATOM 3627 CG GLU A 497 56.882 97.012 -7.777 1.00173.11 C
+ANISOU 3627 CG GLU A 497 19518 23086 23171 2413 -663 -2350 C
+ATOM 3628 CD GLU A 497 56.703 96.840 -9.270 1.00173.61 C
+ANISOU 3628 CD GLU A 497 19329 23013 23621 2054 -974 -2531 C
+ATOM 3629 OE1 GLU A 497 57.597 96.241 -9.908 1.00170.78 O
+ANISOU 3629 OE1 GLU A 497 19040 22600 23250 1901 -1202 -2647 O
+ATOM 3630 OE2 GLU A 497 55.672 97.300 -9.805 1.00174.73 O
+ANISOU 3630 OE2 GLU A 497 19233 23093 24064 1967 -999 -2559 O
+ATOM 3631 N ILE A 498 60.466 97.836 -5.652 1.00171.44 N
+ANISOU 3631 N ILE A 498 20381 23149 21608 3107 -1147 -2757 N
+ATOM 3632 CA ILE A 498 61.883 98.078 -5.403 1.00167.93 C
+ANISOU 3632 CA ILE A 498 20186 22695 20926 3210 -1503 -2995 C
+ATOM 3633 C ILE A 498 62.251 97.620 -4.004 1.00173.82 C
+ANISOU 3633 C ILE A 498 21298 23465 21280 3659 -1379 -2903 C
+ATOM 3634 O ILE A 498 63.315 97.034 -3.789 1.00168.12 O
+ANISOU 3634 O ILE A 498 20732 22684 20462 3692 -1544 -2980 O
+ATOM 3635 CB ILE A 498 62.227 99.564 -5.520 1.00165.53 C
+ANISOU 3635 CB ILE A 498 19934 22420 20540 3287 -1855 -3283 C
+ATOM 3636 CG1 ILE A 498 61.848 100.100 -6.901 1.00171.37 C
+ANISOU 3636 CG1 ILE A 498 20360 23137 21618 2911 -1947 -3365 C
+ATOM 3637 CG2 ILE A 498 63.706 99.798 -5.239 1.00153.61 C
+ANISOU 3637 CG2 ILE A 498 18613 20820 18931 3398 -2256 -3525 C
+ATOM 3638 CD1 ILE A 498 61.891 101.605 -6.996 1.00174.73 C
+ANISOU 3638 CD1 ILE A 498 20793 23594 22004 2996 -2195 -3587 C
+ATOM 3639 N SER A 499 61.362 97.890 -3.054 1.00187.32 N
+ANISOU 3639 N SER A 499 23169 25252 22753 4049 -1074 -2727 N
+ATOM 3640 CA SER A 499 61.558 97.444 -1.683 1.00198.47 C
+ANISOU 3640 CA SER A 499 24999 26682 23729 4594 -880 -2593 C
+ATOM 3641 C SER A 499 61.611 95.926 -1.651 1.00206.95 C
+ANISOU 3641 C SER A 499 26003 27687 24943 4481 -548 -2315 C
+ATOM 3642 O SER A 499 62.302 95.334 -0.823 1.00211.11 O
+ANISOU 3642 O SER A 499 26867 28195 25151 4806 -533 -2293 O
+ATOM 3643 CB SER A 499 60.435 97.952 -0.780 1.00200.16 C
+ANISOU 3643 CB SER A 499 25385 26976 23690 5064 -498 -2368 C
+ATOM 3644 OG SER A 499 60.635 97.541 0.556 1.00203.12 O
+ANISOU 3644 OG SER A 499 26244 27359 23574 5697 -286 -2224 O
+ATOM 3645 N ASP A 500 60.877 95.300 -2.564 1.00209.43 N
+ANISOU 3645 N ASP A 500 25883 27938 25751 4040 -320 -2123 N
+ATOM 3646 CA ASP A 500 60.862 93.851 -2.655 1.00212.36 C
+ANISOU 3646 CA ASP A 500 26120 28207 26361 3883 -39 -1865 C
+ATOM 3647 C ASP A 500 62.097 93.307 -3.366 1.00203.21 C
+ANISOU 3647 C ASP A 500 24946 26999 25265 3557 -426 -2093 C
+ATOM 3648 O ASP A 500 62.511 92.195 -3.092 1.00204.96 O
+ANISOU 3648 O ASP A 500 25238 27165 25472 3573 -286 -1954 O
+ATOM 3649 CB ASP A 500 59.580 93.355 -3.335 1.00221.23 C
+ANISOU 3649 CB ASP A 500 26765 29217 28075 3573 287 -1593 C
+ATOM 3650 CG ASP A 500 58.346 93.583 -2.486 1.00233.55 C
+ANISOU 3650 CG ASP A 500 28310 30773 29657 3938 816 -1243 C
+ATOM 3651 OD1 ASP A 500 58.502 93.807 -1.272 1.00239.09 O
+ANISOU 3651 OD1 ASP A 500 29432 31558 29852 4492 1029 -1137 O
+ATOM 3652 OD2 ASP A 500 57.226 93.532 -3.034 1.00237.24 O
+ANISOU 3652 OD2 ASP A 500 28355 31128 30656 3709 1011 -1072 O
+ATOM 3653 N ILE A 501 62.692 94.094 -4.258 1.00192.67 N
+ANISOU 3653 N ILE A 501 23525 25673 24008 3292 -875 -2413 N
+ATOM 3654 CA ILE A 501 63.864 93.633 -5.007 1.00181.71 C
+ANISOU 3654 CA ILE A 501 22108 24215 22719 3006 -1195 -2587 C
+ATOM 3655 C ILE A 501 65.165 93.699 -4.196 1.00170.68 C
+ANISOU 3655 C ILE A 501 21064 22814 20972 3287 -1450 -2764 C
+ATOM 3656 O ILE A 501 65.940 92.735 -4.173 1.00164.70 O
+ANISOU 3656 O ILE A 501 20376 21999 20202 3222 -1476 -2736 O
+ATOM 3657 CB ILE A 501 64.023 94.385 -6.353 1.00138.03 C
+ANISOU 3657 CB ILE A 501 16341 18649 17453 2657 -1507 -2802 C
+ATOM 3658 CG1 ILE A 501 63.385 93.589 -7.491 1.00130.33 C
+ANISOU 3658 CG1 ILE A 501 15061 17587 16872 2296 -1411 -2683 C
+ATOM 3659 CG2 ILE A 501 65.491 94.642 -6.682 1.00137.98 C
+ANISOU 3659 CG2 ILE A 501 16437 18581 17410 2596 -1883 -3037 C
+ATOM 3660 CD1 ILE A 501 61.877 93.516 -7.426 1.00127.50 C
+ANISOU 3660 CD1 ILE A 501 14480 17217 16748 2292 -1111 -2482 C
+ATOM 3661 N HIS A 502 65.396 94.829 -3.532 1.00164.00 N
+ANISOU 3661 N HIS A 502 20439 22007 19869 3613 -1676 -2964 N
+ATOM 3662 CA HIS A 502 66.603 95.022 -2.737 1.00157.69 C
+ANISOU 3662 CA HIS A 502 19968 21147 18800 3931 -2029 -3195 C
+ATOM 3663 C HIS A 502 66.627 94.018 -1.594 1.00162.64 C
+ANISOU 3663 C HIS A 502 20933 21795 19069 4322 -1761 -3012 C
+ATOM 3664 O HIS A 502 67.677 93.496 -1.229 1.00164.35 O
+ANISOU 3664 O HIS A 502 21348 21935 19163 4433 -1971 -3125 O
+ATOM 3665 CB HIS A 502 66.654 96.452 -2.195 1.00150.83 C
+ANISOU 3665 CB HIS A 502 19272 20282 17755 4264 -2351 -3452 C
+ATOM 3666 CG HIS A 502 67.989 97.117 -2.348 1.00143.78 C
+ANISOU 3666 CG HIS A 502 18387 19223 17019 4248 -2929 -3804 C
+ATOM 3667 ND1 HIS A 502 68.672 97.155 -3.544 1.00137.00 N
+ANISOU 3667 ND1 HIS A 502 17193 18253 16609 3785 -3096 -3872 N
+ATOM 3668 CD2 HIS A 502 68.759 97.787 -1.457 1.00140.15 C
+ANISOU 3668 CD2 HIS A 502 18217 18647 16387 4674 -3387 -4099 C
+ATOM 3669 CE1 HIS A 502 69.807 97.814 -3.383 1.00131.33 C
+ANISOU 3669 CE1 HIS A 502 16503 17343 16055 3893 -3583 -4155 C
+ATOM 3670 NE2 HIS A 502 69.883 98.208 -2.125 1.00130.34 N
+ANISOU 3670 NE2 HIS A 502 16741 17200 15583 4416 -3815 -4326 N
+ATOM 3671 N THR A 503 65.450 93.751 -1.039 1.00163.37 N
+ANISOU 3671 N THR A 503 21080 21971 19022 4552 -1268 -2705 N
+ATOM 3672 CA THR A 503 65.295 92.771 0.033 1.00163.31 C
+ANISOU 3672 CA THR A 503 21384 21972 18696 4974 -872 -2437 C
+ATOM 3673 C THR A 503 65.393 91.327 -0.475 1.00151.49 C
+ANISOU 3673 C THR A 503 19659 20415 17484 4610 -614 -2206 C
+ATOM 3674 O THR A 503 65.955 90.464 0.198 1.00146.11 O
+ANISOU 3674 O THR A 503 19247 19705 16563 4853 -520 -2130 O
+ATOM 3675 CB THR A 503 63.956 92.972 0.783 1.00170.09 C
+ANISOU 3675 CB THR A 503 22342 22899 19387 5379 -334 -2106 C
+ATOM 3676 OG1 THR A 503 64.026 94.162 1.576 1.00176.61 O
+ANISOU 3676 OG1 THR A 503 23551 23775 19778 5902 -585 -2325 O
+ATOM 3677 CG2 THR A 503 63.645 91.790 1.693 1.00171.53 C
+ANISOU 3677 CG2 THR A 503 22747 23054 19374 5760 235 -1707 C
+ATOM 3678 N LYS A 504 64.865 91.071 -1.669 1.00141.41 N
+ANISOU 3678 N LYS A 504 17911 19106 16711 4058 -541 -2117 N
+ATOM 3679 CA LYS A 504 64.918 89.730 -2.251 1.00138.96 C
+ANISOU 3679 CA LYS A 504 17368 18711 16719 3706 -369 -1930 C
+ATOM 3680 C LYS A 504 66.335 89.382 -2.646 1.00142.04 C
+ANISOU 3680 C LYS A 504 17848 19062 17058 3520 -779 -2178 C
+ATOM 3681 O LYS A 504 66.762 88.230 -2.559 1.00134.46 O
+ANISOU 3681 O LYS A 504 16927 18053 16108 3463 -666 -2057 O
+ATOM 3682 CB LYS A 504 64.010 89.614 -3.477 1.00129.82 C
+ANISOU 3682 CB LYS A 504 15721 17488 16116 3223 -303 -1839 C
+ATOM 3683 CG LYS A 504 62.585 89.222 -3.164 1.00130.75 C
+ANISOU 3683 CG LYS A 504 15616 17544 16518 3307 225 -1458 C
+ATOM 3684 N LEU A 505 67.053 90.395 -3.100 1.00138.41 N
+ANISOU 3684 N LEU A 505 17394 18602 16593 3427 -1237 -2505 N
+ATOM 3685 CA LEU A 505 68.435 90.224 -3.458 1.00120.29 C
+ANISOU 3685 CA LEU A 505 15154 16230 14322 3285 -1619 -2726 C
+ATOM 3686 C LEU A 505 69.260 89.889 -2.223 1.00124.70 C
+ANISOU 3686 C LEU A 505 16126 16770 14484 3724 -1710 -2800 C
+ATOM 3687 O LEU A 505 70.166 89.052 -2.259 1.00124.02 O
+ANISOU 3687 O LEU A 505 16106 16619 14396 3643 -1808 -2823 O
+ATOM 3688 CB LEU A 505 68.966 91.499 -4.066 1.00109.42 C
+ANISOU 3688 CB LEU A 505 13673 14807 13094 3171 -2036 -3016 C
+ATOM 3689 CG LEU A 505 70.386 91.097 -4.404 1.00128.61 C
+ANISOU 3689 CG LEU A 505 16120 17111 15635 3034 -2336 -3157 C
+ATOM 3690 CD1 LEU A 505 70.509 91.048 -5.920 1.00141.22 C
+ANISOU 3690 CD1 LEU A 505 17393 18648 17616 2580 -2370 -3131 C
+ATOM 3691 CD2 LEU A 505 71.441 91.946 -3.655 1.00114.58 C
+ANISOU 3691 CD2 LEU A 505 14554 15224 13758 3350 -2784 -3462 C
+ATOM 3692 N LEU A 506 68.951 90.579 -1.132 1.00130.40 N
+ANISOU 3692 N LEU A 506 17159 17539 14847 4233 -1705 -2854 N
+ATOM 3693 CA LEU A 506 69.612 90.336 0.139 1.00131.63 C
+ANISOU 3693 CA LEU A 506 17798 17665 14549 4786 -1814 -2947 C
+ATOM 3694 C LEU A 506 69.501 88.865 0.507 1.00144.65 C
+ANISOU 3694 C LEU A 506 19548 19330 16080 4841 -1380 -2638 C
+ATOM 3695 O LEU A 506 70.448 88.287 1.024 1.00156.36 O
+ANISOU 3695 O LEU A 506 21304 20754 17351 5038 -1550 -2741 O
+ATOM 3696 CB LEU A 506 69.008 91.206 1.240 1.00120.17 C
+ANISOU 3696 CB LEU A 506 16713 16270 12675 5409 -1772 -2980 C
+ATOM 3697 N ARG A 507 68.351 88.260 0.214 1.00146.01 N
+ANISOU 3697 N ARG A 507 19470 19552 16453 4658 -839 -2263 N
+ATOM 3698 CA ARG A 507 68.159 86.831 0.443 1.00152.26 C
+ANISOU 3698 CA ARG A 507 20261 20320 17271 4649 -394 -1930 C
+ATOM 3699 C ARG A 507 69.164 86.004 -0.360 1.00145.14 C
+ANISOU 3699 C ARG A 507 19199 19352 16597 4200 -653 -2042 C
+ATOM 3700 O ARG A 507 69.471 84.873 0.007 1.00142.95 O
+ANISOU 3700 O ARG A 507 19044 19045 16224 4273 -450 -1882 O
+ATOM 3701 CB ARG A 507 66.724 86.401 0.111 1.00161.16 C
+ANISOU 3701 CB ARG A 507 21023 21434 18777 4463 165 -1523 C
+ATOM 3702 CG ARG A 507 65.661 86.975 1.046 1.00177.63 C
+ANISOU 3702 CG ARG A 507 23283 23565 20645 4978 585 -1290 C
+ATOM 3703 CD ARG A 507 64.263 86.468 0.696 1.00187.68 C
+ANISOU 3703 CD ARG A 507 24111 24757 22442 4769 1148 -857 C
+ATOM 3704 NE ARG A 507 63.229 87.082 1.527 1.00198.88 N
+ANISOU 3704 NE ARG A 507 25661 26202 23704 5259 1588 -600 N
+ATOM 3705 CZ ARG A 507 61.923 86.883 1.368 1.00205.71 C
+ANISOU 3705 CZ ARG A 507 26137 26967 25058 5169 2095 -210 C
+ATOM 3706 NH1 ARG A 507 61.484 86.084 0.406 1.00207.33 N
+ANISOU 3706 NH1 ARG A 507 25797 27020 25959 4610 2159 -75 N
+ATOM 3707 NH2 ARG A 507 61.055 87.485 2.171 1.00208.11 N
+ANISOU 3707 NH2 ARG A 507 26596 27293 25185 5668 2517 41 N
+ATOM 3708 N LEU A 508 69.681 86.579 -1.445 1.00134.19 N
+ANISOU 3708 N LEU A 508 17555 17933 15496 3776 -1072 -2294 N
+ATOM 3709 CA LEU A 508 70.654 85.888 -2.287 1.00125.06 C
+ANISOU 3709 CA LEU A 508 16259 16704 14555 3385 -1304 -2382 C
+ATOM 3710 C LEU A 508 72.070 85.983 -1.730 1.00133.75 C
+ANISOU 3710 C LEU A 508 17660 17739 15419 3609 -1705 -2655 C
+ATOM 3711 O LEU A 508 72.775 84.975 -1.650 1.00132.42 O
+ANISOU 3711 O LEU A 508 17581 17530 15202 3562 -1700 -2615 O
+ATOM 3712 CB LEU A 508 70.606 86.404 -3.726 1.00112.64 C
+ANISOU 3712 CB LEU A 508 14312 15095 13392 2907 -1513 -2482 C
+ATOM 3713 CG LEU A 508 69.271 86.186 -4.436 1.00113.17 C
+ANISOU 3713 CG LEU A 508 14056 15174 13769 2653 -1215 -2260 C
+ATOM 3714 CD1 LEU A 508 69.459 86.184 -5.945 1.00106.22 C
+ANISOU 3714 CD1 LEU A 508 12898 14225 13237 2216 -1432 -2343 C
+ATOM 3715 CD2 LEU A 508 68.613 84.894 -3.968 1.00117.32 C
+ANISOU 3715 CD2 LEU A 508 14560 15678 14341 2703 -779 -1932 C
+ATOM 3716 N SER A 509 72.491 87.188 -1.355 1.00130.72 N
+ANISOU 3716 N SER A 509 17414 17317 14936 3856 -2085 -2944 N
+ATOM 3717 CA SER A 509 73.767 87.347 -0.663 1.00136.66 C
+ANISOU 3717 CA SER A 509 18457 17948 15519 4156 -2531 -3236 C
+ATOM 3718 C SER A 509 73.698 86.583 0.646 1.00143.40 C
+ANISOU 3718 C SER A 509 19773 18845 15866 4687 -2319 -3138 C
+ATOM 3719 O SER A 509 74.680 85.977 1.082 1.00138.35 O
+ANISOU 3719 O SER A 509 19358 18121 15090 4839 -2521 -3256 O
+ATOM 3720 CB SER A 509 74.089 88.820 -0.410 1.00130.15 C
+ANISOU 3720 CB SER A 509 17685 17028 14738 4382 -3008 -3572 C
+ATOM 3721 OG SER A 509 74.991 89.319 -1.384 1.00125.27 O
+ANISOU 3721 OG SER A 509 16739 16248 14609 4003 -3376 -3749 O
+ATOM 3722 N SER A 510 72.520 86.615 1.263 1.00144.65 N
+ANISOU 3722 N SER A 510 20078 19123 15761 4999 -1878 -2899 N
+ATOM 3723 CA SER A 510 72.236 85.777 2.417 1.00148.97 C
+ANISOU 3723 CA SER A 510 21044 19713 15846 5526 -1487 -2677 C
+ATOM 3724 C SER A 510 72.424 84.315 2.046 1.00145.48 C
+ANISOU 3724 C SER A 510 20455 19266 15554 5204 -1182 -2426 C
+ATOM 3725 O SER A 510 73.001 83.552 2.811 1.00140.49 O
+ANISOU 3725 O SER A 510 20177 18606 14598 5539 -1145 -2415 O
+ATOM 3726 CB SER A 510 70.807 85.999 2.911 1.00149.05 C
+ANISOU 3726 CB SER A 510 21111 19824 15699 5832 -930 -2348 C
+ATOM 3727 OG SER A 510 70.346 84.882 3.643 1.00147.27 O
+ANISOU 3727 OG SER A 510 21097 19617 15240 6154 -337 -1962 O
+ATOM 3728 N SER A 511 71.946 83.946 0.858 1.00139.39 N
+ANISOU 3728 N SER A 511 19184 18508 15269 4583 -1004 -2249 N
+ATOM 3729 CA SER A 511 72.011 82.573 0.365 1.00129.68 C
+ANISOU 3729 CA SER A 511 17763 17254 14255 4236 -745 -2013 C
+ATOM 3730 C SER A 511 73.437 82.171 0.006 1.00129.30 C
+ANISOU 3730 C SER A 511 17762 17135 14232 4035 -1175 -2258 C
+ATOM 3731 O SER A 511 73.792 80.991 0.047 1.00109.17 O
+ANISOU 3731 O SER A 511 15254 14565 11659 3957 -1019 -2119 O
+ATOM 3732 CB SER A 511 71.108 82.416 -0.862 1.00125.40 C
+ANISOU 3732 CB SER A 511 16701 16703 14243 3684 -564 -1828 C
+ATOM 3733 OG SER A 511 71.167 81.106 -1.394 1.00137.08 O
+ANISOU 3733 OG SER A 511 17990 18125 15969 3359 -392 -1635 O
+ATOM 3734 N GLN A 512 74.247 83.164 -0.347 1.00131.12 N
+ANISOU 3734 N GLN A 512 17958 17304 14560 3957 -1699 -2603 N
+ATOM 3735 CA GLN A 512 75.621 82.941 -0.774 1.00120.52 C
+ANISOU 3735 CA GLN A 512 16587 15845 13361 3755 -2110 -2821 C
+ATOM 3736 C GLN A 512 76.508 82.796 0.431 1.00123.24 C
+ANISOU 3736 C GLN A 512 17385 16120 13322 4264 -2359 -3023 C
+ATOM 3737 O GLN A 512 77.569 82.174 0.385 1.00128.94 O
+ANISOU 3737 O GLN A 512 18162 16749 14081 4188 -2573 -3124 O
+ATOM 3738 CB GLN A 512 76.096 84.150 -1.546 1.00118.44 C
+ANISOU 3738 CB GLN A 512 16077 15483 13440 3537 -2531 -3073 C
+ATOM 3739 CG GLN A 512 76.798 83.822 -2.807 1.00125.91 C
+ANISOU 3739 CG GLN A 512 16711 16343 14787 3048 -2644 -3057 C
+ATOM 3740 CD GLN A 512 76.915 85.020 -3.690 1.00137.22 C
+ANISOU 3740 CD GLN A 512 17859 17690 16589 2843 -2877 -3186 C
+ATOM 3741 OE1 GLN A 512 77.456 86.052 -3.281 1.00153.03 O
+ANISOU 3741 OE1 GLN A 512 19904 19568 18672 3053 -3245 -3442 O
+ATOM 3742 NE2 GLN A 512 76.353 84.922 -4.897 1.00128.62 N
+ANISOU 3742 NE2 GLN A 512 16487 16643 15739 2470 -2678 -3017 N
+ATOM 3743 N GLY A 513 76.073 83.422 1.510 1.00128.93 N
+ANISOU 3743 N GLY A 513 18453 16869 13665 4826 -2362 -3100 N
+ATOM 3744 CA GLY A 513 76.767 83.309 2.761 1.00135.31 C
+ANISOU 3744 CA GLY A 513 19790 17602 14021 5449 -2610 -3308 C
+ATOM 3745 C GLY A 513 76.597 81.908 3.295 1.00133.10 C
+ANISOU 3745 C GLY A 513 19748 17398 13425 5620 -2132 -3010 C
+ATOM 3746 O GLY A 513 77.464 81.407 3.988 1.00135.48 O
+ANISOU 3746 O GLY A 513 20407 17622 13448 5952 -2344 -3163 O
+ATOM 3747 N THR A 514 75.478 81.270 2.971 1.00130.00 N
+ANISOU 3747 N THR A 514 19139 17128 13128 5402 -1499 -2584 N
+ATOM 3748 CA THR A 514 75.252 79.899 3.409 1.00136.05 C
+ANISOU 3748 CA THR A 514 20053 17932 13707 5525 -990 -2248 C
+ATOM 3749 C THR A 514 76.125 78.980 2.571 1.00136.91 C
+ANISOU 3749 C THR A 514 19914 17993 14111 4991 -1151 -2279 C
+ATOM 3750 O THR A 514 76.451 77.859 2.971 1.00136.85 O
+ANISOU 3750 O THR A 514 20093 17981 13923 5102 -944 -2139 O
+ATOM 3751 CB THR A 514 73.784 79.475 3.234 1.00141.83 C
+ANISOU 3751 CB THR A 514 20522 18734 14631 5408 -287 -1768 C
+ATOM 3752 OG1 THR A 514 73.591 78.921 1.927 1.00142.93 O
+ANISOU 3752 OG1 THR A 514 20113 18858 15336 4676 -233 -1640 O
+ATOM 3753 CG2 THR A 514 72.861 80.659 3.413 1.00145.09 C
+ANISOU 3753 CG2 THR A 514 20916 19192 15018 5620 -214 -1761 C
+ATOM 3754 N ILE A 515 76.491 79.473 1.394 1.00129.08 N
+ANISOU 3754 N ILE A 515 18518 16960 13565 4442 -1494 -2442 N
+ATOM 3755 CA ILE A 515 77.327 78.735 0.468 1.00119.39 C
+ANISOU 3755 CA ILE A 515 17053 15677 12633 3951 -1657 -2465 C
+ATOM 3756 C ILE A 515 78.787 78.796 0.895 1.00127.05 C
+ANISOU 3756 C ILE A 515 18275 16524 13475 4143 -2161 -2798 C
+ATOM 3757 O ILE A 515 79.482 77.778 0.906 1.00128.44 O
+ANISOU 3757 O ILE A 515 18530 16671 13600 4065 -2153 -2760 O
+ATOM 3758 CB ILE A 515 77.220 79.308 -0.945 1.00110.42 C
+ANISOU 3758 CB ILE A 515 15452 14516 11987 3401 -1815 -2500 C
+ATOM 3759 CG1 ILE A 515 75.801 79.150 -1.481 1.00109.39 C
+ANISOU 3759 CG1 ILE A 515 15038 14466 12060 3177 -1388 -2203 C
+ATOM 3760 CG2 ILE A 515 78.168 78.587 -1.861 1.00112.80 C
+ANISOU 3760 CG2 ILE A 515 15581 14743 12533 2997 -1979 -2516 C
+ATOM 3761 CD1 ILE A 515 75.570 79.879 -2.780 1.00110.01 C
+ANISOU 3761 CD1 ILE A 515 14740 14519 12538 2759 -1561 -2268 C
+ATOM 3762 N GLU A 516 79.240 79.996 1.247 1.00122.76 N
+ANISOU 3762 N GLU A 516 17837 15878 12927 4400 -2627 -3132 N
+ATOM 3763 CA GLU A 516 80.636 80.218 1.589 1.00124.18 C
+ANISOU 3763 CA GLU A 516 18172 15860 13149 4571 -3208 -3493 C
+ATOM 3764 C GLU A 516 81.099 79.274 2.681 1.00126.09 C
+ANISOU 3764 C GLU A 516 18894 16095 12918 5029 -3183 -3522 C
+ATOM 3765 O GLU A 516 82.117 78.595 2.539 1.00116.84 O
+ANISOU 3765 O GLU A 516 17721 14825 11848 4893 -3381 -3605 O
+ATOM 3766 CB GLU A 516 80.863 81.656 2.046 1.00135.21 C
+ANISOU 3766 CB GLU A 516 19658 17112 14603 4907 -3722 -3854 C
+ATOM 3767 CG GLU A 516 82.315 82.045 1.962 1.00146.41 C
+ANISOU 3767 CG GLU A 516 20992 18238 16400 4885 -4381 -4215 C
+ATOM 3768 CD GLU A 516 82.865 81.775 0.582 1.00151.28 C
+ANISOU 3768 CD GLU A 516 21100 18789 17590 4220 -4329 -4073 C
+ATOM 3769 OE1 GLU A 516 82.373 82.413 -0.367 1.00146.52 O
+ANISOU 3769 OE1 GLU A 516 20133 18221 17316 3867 -4198 -3957 O
+ATOM 3770 OE2 GLU A 516 83.763 80.917 0.441 1.00154.24 O
+ANISOU 3770 OE2 GLU A 516 21471 19078 18055 4089 -4397 -4065 O
+END
diff --git a/examples/testdata/4IM2_missing_noid.pdb b/examples/testdata/4IM2_missing_noid.pdb
new file mode 100644
index 0000000..5a5ef94
--- /dev/null
+++ b/examples/testdata/4IM2_missing_noid.pdb
@@ -0,0 +1,524 @@
+TITLE STRUCTURE OF TANK-BINDING KINASE 1 (Truncated test file)
+ATOM 3510 N LEU A 468 76.337 90.332 -7.628 1.00168.53 N
+ANISOU 3510 N LEU A 468 19760 15191 29082 5189 1248 -1702 N
+ATOM 3511 CA LEU A 468 75.576 90.788 -6.476 1.00181.60 C
+ANISOU 3511 CA LEU A 468 21073 16927 30998 5158 1421 -2051 C
+ATOM 3512 C LEU A 468 76.285 91.971 -5.836 1.00196.57 C
+ANISOU 3512 C LEU A 468 23029 18636 33021 5053 1667 -2229 C
+ATOM 3513 O LEU A 468 75.727 93.067 -5.733 1.00197.97 O
+ANISOU 3513 O LEU A 468 23115 18581 33523 5166 1662 -2304 O
+ATOM 3514 CB LEU A 468 75.409 89.671 -5.449 1.00173.72 C
+ANISOU 3514 CB LEU A 468 19829 16340 29836 4981 1593 -2304 C
+ATOM 3515 CG LEU A 468 74.099 88.882 -5.420 1.00170.58 C
+ANISOU 3515 CG LEU A 468 19142 16142 29529 5074 1449 -2345 C
+ATOM 3516 CD1 LEU A 468 74.023 87.940 -6.581 1.00167.98 C
+ANISOU 3516 CD1 LEU A 468 18951 15858 29015 5180 1156 -2025 C
+ATOM 3517 CD2 LEU A 468 73.988 88.096 -4.145 1.00165.16 C
+ANISOU 3517 CD2 LEU A 468 18217 15818 28720 4865 1706 -2656 C
+ATOM 3518 N ASP A 469 77.529 91.753 -5.429 1.00208.80 N
+ANISOU 3518 N ASP A 469 24731 20282 34322 4836 1875 -2296 N
+ATOM 3519 CA ASP A 469 78.267 92.785 -4.720 1.00223.11 C
+ANISOU 3519 CA ASP A 469 26577 21960 36233 4701 2123 -2500 C
+ATOM 3520 C ASP A 469 78.653 93.973 -5.599 1.00231.96 C
+ANISOU 3520 C ASP A 469 27954 22654 37525 4817 2037 -2283 C
+ATOM 3521 O ASP A 469 78.718 95.100 -5.118 1.00235.71 O
+ANISOU 3521 O ASP A 469 28377 22940 38242 4798 2175 -2449 O
+ATOM 3522 CB ASP A 469 79.506 92.197 -4.057 1.00224.50 C
+ANISOU 3522 CB ASP A 469 26841 22370 36089 4433 2350 -2633 C
+ATOM 3523 CG ASP A 469 79.748 92.767 -2.679 1.00229.51 C
+ANISOU 3523 CG ASP A 469 27303 23107 36794 4254 2637 -3018 C
+ATOM 3524 OD1 ASP A 469 79.958 93.992 -2.564 1.00232.36 O
+ANISOU 3524 OD1 ASP A 469 27695 23203 37387 4262 2718 -3093 O
+ATOM 3525 OD2 ASP A 469 79.751 91.979 -1.709 1.00229.48 O
+ANISOU 3525 OD2 ASP A 469 27145 23450 36598 4098 2779 -3242 O
+ATOM 3526 N PHE A 470 78.904 93.735 -6.882 1.00233.88 N
+ANISOU 3526 N PHE A 470 28481 22742 37641 4931 1813 -1912 N
+ATOM 3527 CA PHE A 470 79.292 94.831 -7.766 1.00237.73 C
+ANISOU 3527 CA PHE A 470 29252 22819 38256 5033 1733 -1677 C
+ATOM 3528 C PHE A 470 78.103 95.470 -8.467 1.00232.15 C
+ANISOU 3528 C PHE A 470 28512 21868 37828 5322 1470 -1512 C
+ATOM 3529 O PHE A 470 78.021 96.691 -8.532 1.00230.69 O
+ANISOU 3529 O PHE A 470 28371 21372 37909 5402 1493 -1517 O
+ATOM 3530 CB PHE A 470 80.344 94.379 -8.784 1.00242.99 C
+ANISOU 3530 CB PHE A 470 30297 23410 38616 4976 1661 -1357 C
+ATOM 3531 CG PHE A 470 80.663 95.388 -9.839 1.00251.53 C
+ANISOU 3531 CG PHE A 470 31709 24074 39788 5089 1550 -1064 C
+ATOM 3532 CD1 PHE A 470 81.658 96.315 -9.620 1.00252.90 C
+ANISOU 3532 CD1 PHE A 470 32021 24036 40032 4942 1771 -1133 C
+ATOM 3533 CD2 PHE A 470 80.005 95.389 -11.059 1.00255.02 C
+ANISOU 3533 CD2 PHE A 470 32335 24339 40221 5330 1225 -715 C
+ATOM 3534 CE1 PHE A 470 81.981 97.242 -10.575 1.00254.75 C
+ANISOU 3534 CE1 PHE A 470 32569 23879 40344 5028 1688 -862 C
+ATOM 3535 CE2 PHE A 470 80.321 96.320 -12.027 1.00256.76 C
+ANISOU 3535 CE2 PHE A 470 32894 24173 40491 5427 1126 -433 C
+ATOM 3536 CZ PHE A 470 81.313 97.248 -11.784 1.00256.57 C
+ANISOU 3536 CZ PHE A 470 33006 23929 40550 5272 1365 -504 C
+ATOM 3537 N CYS A 471 77.190 94.665 -8.997 1.00176.88 N
+ANISOU 3537 N CYS A 471 20955 21812 24441 2225 -3821 -3711 N
+ATOM 3538 CA CYS A 471 76.124 95.233 -9.815 1.00176.41 C
+ANISOU 3538 CA CYS A 471 20820 21906 24301 2124 -3576 -3614 C
+ATOM 3539 C CYS A 471 74.868 95.631 -9.050 1.00176.82 C
+ANISOU 3539 C CYS A 471 21026 22206 23952 2247 -3588 -3734 C
+ATOM 3540 O CYS A 471 74.632 96.811 -8.854 1.00178.66 O
+ANISOU 3540 O CYS A 471 21175 22393 24314 2353 -3749 -3873 O
+ATOM 3541 CB CYS A 471 75.805 94.346 -11.019 1.00173.95 C
+ANISOU 3541 CB CYS A 471 20521 21694 23877 1925 -3217 -3359 C
+ATOM 3542 SG CYS A 471 76.954 94.571 -12.398 1.00273.04 S
+ANISOU 3542 SG CYS A 471 32850 33934 36957 1863 -3075 -3146 S
+ATOM 3543 N ILE A 472 74.068 94.670 -8.603 1.00173.50 N
+ANISOU 3543 N ILE A 472 20813 22023 23085 2253 -3402 -3662 N
+ATOM 3544 CA ILE A 472 72.771 95.033 -8.022 1.00171.09 C
+ANISOU 3544 CA ILE A 472 20616 21936 22453 2374 -3307 -3694 C
+ATOM 3545 C ILE A 472 72.832 96.022 -6.874 1.00177.82 C
+ANISOU 3545 C ILE A 472 21591 22750 23222 2698 -3611 -3931 C
+ATOM 3546 O ILE A 472 71.992 96.914 -6.776 1.00182.92 O
+ANISOU 3546 O ILE A 472 22220 23491 23792 2778 -3598 -3985 O
+ATOM 3547 CB ILE A 472 71.979 93.843 -7.518 1.00159.41 C
+ANISOU 3547 CB ILE A 472 19318 20653 20599 2393 -3038 -3546 C
+ATOM 3548 CG1 ILE A 472 70.708 93.667 -8.341 1.00147.27 C
+ANISOU 3548 CG1 ILE A 472 17653 19253 19051 2196 -2745 -3384 C
+ATOM 3549 CG2 ILE A 472 71.526 94.090 -6.105 1.00155.95 C
+ANISOU 3549 CG2 ILE A 472 19129 20312 19812 2752 -3085 -3637 C
+ATOM 3550 CD1 ILE A 472 70.927 92.915 -9.606 1.00135.92 C
+ANISOU 3550 CD1 ILE A 472 16097 17752 17794 1929 -2643 -3254 C
+ATOM 3551 N ARG A 473 73.812 95.865 -5.996 1.00180.33 N
+ANISOU 3551 N ARG A 473 22055 22917 23544 2920 -3920 -4092 N
+ATOM 3552 CA ARG A 473 73.860 96.762 -4.877 1.00189.65 C
+ANISOU 3552 CA ARG A 473 23415 24034 24610 3307 -4283 -4357 C
+ATOM 3553 C ARG A 473 74.328 98.021 -5.558 1.00185.98 C
+ANISOU 3553 C ARG A 473 22628 23344 24692 3195 -4530 -4477 C
+ATOM 3554 O ARG A 473 73.519 98.885 -5.866 1.00181.76 O
+ANISOU 3554 O ARG A 473 22002 22904 24153 3165 -4446 -4474 O
+ATOM 3555 CB ARG A 473 74.803 96.287 -3.768 1.00205.24 C
+ANISOU 3555 CB ARG A 473 25661 25862 26460 3635 -4629 -4545 C
+ATOM 3556 CG ARG A 473 74.468 96.921 -2.433 1.00220.50 C
+ANISOU 3556 CG ARG A 473 27955 27814 28011 4171 -4923 -4787 C
+ATOM 3557 CD ARG A 473 75.337 96.433 -1.295 1.00232.58 C
+ANISOU 3557 CD ARG A 473 29837 29192 29341 4591 -5300 -5003 C
+ATOM 3558 NE ARG A 473 76.763 96.602 -1.549 1.00237.46 N
+ANISOU 3558 NE ARG A 473 30220 29440 30564 4489 -5773 -5205 N
+ATOM 3559 CZ ARG A 473 77.716 95.991 -0.861 1.00240.32 C
+ANISOU 3559 CZ ARG A 473 30786 29623 30903 4725 -6098 -5371 C
+ATOM 3560 NH1 ARG A 473 77.388 95.172 0.115 1.00241.12 N
+ANISOU 3560 NH1 ARG A 473 31370 29900 30344 5100 -5978 -5355 N
+ATOM 3561 NH2 ARG A 473 78.988 96.195 -1.159 1.00241.54 N
+ANISOU 3561 NH2 ARG A 473 30651 29398 31724 4605 -6518 -5533 N
+ATOM 3562 N ASN A 474 75.608 98.073 -5.901 1.00188.74 N
+ANISOU 3562 N ASN A 474 22768 23381 25563 3107 -4772 -4534 N
+ATOM 3563 CA ASN A 474 76.168 99.264 -6.526 1.00188.61 C
+ANISOU 3563 CA ASN A 474 22395 23075 26194 3026 -4977 -4605 C
+ATOM 3564 C ASN A 474 75.420 99.892 -7.729 1.00173.98 C
+ANISOU 3564 C ASN A 474 20312 21326 24467 2781 -4623 -4414 C
+ATOM 3565 O ASN A 474 75.482 101.107 -7.891 1.00176.08 O
+ANISOU 3565 O ASN A 474 20374 21426 25104 2827 -4803 -4518 O
+ATOM 3566 CB ASN A 474 77.650 99.066 -6.857 1.00199.45 C
+ANISOU 3566 CB ASN A 474 23514 24060 28207 2939 -5170 -4595 C
+ATOM 3567 CG ASN A 474 78.504 98.809 -5.625 1.00210.23 C
+ANISOU 3567 CG ASN A 474 25062 25219 29597 3243 -5689 -4883 C
+ATOM 3568 OD1 ASN A 474 78.174 99.240 -4.527 1.00215.26 O
+ANISOU 3568 OD1 ASN A 474 25969 25891 29928 3596 -6043 -5160 O
+ATOM 3569 ND2 ASN A 474 79.613 98.103 -5.810 1.00212.07 N
+ANISOU 3569 ND2 ASN A 474 25176 25222 30179 3148 -5748 -4822 N
+ATOM 3570 N ILE A 475 74.722 99.114 -8.562 1.00161.86 N
+ANISOU 3570 N ILE A 475 18813 20033 22652 2556 -4165 -4158 N
+ATOM 3571 CA ILE A 475 74.022 99.727 -9.709 1.00154.84 C
+ANISOU 3571 CA ILE A 475 17755 19216 21861 2390 -3885 -4015 C
+ATOM 3572 C ILE A 475 72.785 100.520 -9.312 1.00159.27 C
+ANISOU 3572 C ILE A 475 18401 19995 22121 2490 -3891 -4125 C
+ATOM 3573 O ILE A 475 72.662 101.687 -9.663 1.00162.60 O
+ANISOU 3573 O ILE A 475 18651 20327 22804 2505 -3962 -4186 O
+ATOM 3574 CB ILE A 475 73.600 98.727 -10.818 1.00214.93 C
+ANISOU 3574 CB ILE A 475 25397 26975 29293 2173 -3475 -3753 C
+ATOM 3575 CG1 ILE A 475 74.808 98.227 -11.613 1.00218.74 C
+ANISOU 3575 CG1 ILE A 475 25753 27211 30145 2083 -3390 -3585 C
+ATOM 3576 CG2 ILE A 475 72.618 99.379 -11.789 1.00210.37 C
+ANISOU 3576 CG2 ILE A 475 24743 26509 28681 2097 -3256 -3677 C
+ATOM 3577 CD1 ILE A 475 74.446 97.201 -12.664 1.00218.15 C
+ANISOU 3577 CD1 ILE A 475 25777 27260 29850 1946 -3056 -3359 C
+ATOM 3578 N GLU A 476 71.856 99.893 -8.600 1.00156.45 N
+ANISOU 3578 N GLU A 476 18293 19907 21245 2571 -3778 -4120 N
+ATOM 3579 CA GLU A 476 70.623 100.594 -8.252 1.00142.72 C
+ANISOU 3579 CA GLU A 476 16627 18370 19231 2677 -3720 -4176 C
+ATOM 3580 C GLU A 476 70.845 101.560 -7.094 1.00144.41 C
+ANISOU 3580 C GLU A 476 16959 18500 19412 3012 -4114 -4440 C
+ATOM 3581 O GLU A 476 70.012 102.417 -6.811 1.00142.58 O
+ANISOU 3581 O GLU A 476 16768 18380 19024 3141 -4136 -4517 O
+ATOM 3582 CB GLU A 476 69.486 99.616 -7.958 1.00128.68 C
+ANISOU 3582 CB GLU A 476 15020 16860 17012 2665 -3395 -4018 C
+ATOM 3583 CG GLU A 476 69.562 98.905 -6.628 1.00128.73 C
+ANISOU 3583 CG GLU A 476 15321 16930 16662 2941 -3433 -4041 C
+ATOM 3584 CD GLU A 476 68.465 97.866 -6.484 1.00133.35 C
+ANISOU 3584 CD GLU A 476 15992 17719 16955 2900 -3026 -3806 C
+ATOM 3585 OE1 GLU A 476 68.285 97.061 -7.422 1.00132.30 O
+ANISOU 3585 OE1 GLU A 476 15710 17598 16962 2603 -2816 -3643 O
+ATOM 3586 OE2 GLU A 476 67.768 97.860 -5.448 1.00136.37 O
+ANISOU 3586 OE2 GLU A 476 16588 18223 17003 3196 -2912 -3773 O
+ATOM 3587 N LYS A 477 71.990 101.424 -6.439 1.00148.46 N
+ANISOU 3587 N LYS A 477 17534 18788 20087 3179 -4467 -4596 N
+ATOM 3588 CA LYS A 477 72.399 102.365 -5.405 1.00154.25 C
+ANISOU 3588 CA LYS A 477 18378 19348 20882 3544 -4976 -4907 C
+ATOM 3589 C LYS A 477 72.634 103.732 -5.994 1.00159.76 C
+ANISOU 3589 C LYS A 477 18754 19833 22117 3467 -5183 -5014 C
+ATOM 3590 O LYS A 477 72.568 104.742 -5.292 1.00158.01 O
+ANISOU 3590 O LYS A 477 18598 19516 21921 3749 -5568 -5266 O
+ATOM 3591 CB LYS A 477 73.667 101.883 -4.706 1.00154.03 C
+ANISOU 3591 CB LYS A 477 18446 19057 21022 3730 -5372 -5076 C
+ATOM 3592 CG LYS A 477 73.367 100.787 -3.750 1.00149.76 C
+ANISOU 3592 CG LYS A 477 18324 18717 19861 3975 -5258 -5042 C
+ATOM 3593 CD LYS A 477 74.437 100.554 -2.740 1.00143.39 C
+ANISOU 3593 CD LYS A 477 17737 17664 19082 4327 -5762 -5306 C
+ATOM 3594 CE LYS A 477 73.739 100.087 -1.488 1.00145.72 C
+ANISOU 3594 CE LYS A 477 18569 18186 18613 4805 -5697 -5337 C
+ATOM 3595 NZ LYS A 477 74.661 99.556 -0.469 1.00149.42 N
+ANISOU 3595 NZ LYS A 477 19366 18470 18936 5206 -6108 -5561 N
+ATOM 3596 N THR A 478 72.908 103.757 -7.293 1.00166.45 N
+ANISOU 3596 N THR A 478 19271 20589 23384 3124 -4918 -4810 N
+ATOM 3597 CA THR A 478 73.186 105.012 -7.968 1.00170.99 C
+ANISOU 3597 CA THR A 478 19509 20929 24531 3052 -5023 -4844 C
+ATOM 3598 C THR A 478 71.905 105.733 -8.391 1.00172.33 C
+ANISOU 3598 C THR A 478 19686 21358 24435 2999 -4780 -4796 C
+ATOM 3599 O THR A 478 71.021 105.170 -9.046 1.00163.10 O
+ANISOU 3599 O THR A 478 18581 20461 22928 2823 -4356 -4594 O
+ATOM 3600 CB THR A 478 74.217 104.856 -9.128 1.00146.93 C
+ANISOU 3600 CB THR A 478 16115 17589 22125 2815 -4843 -4626 C
+ATOM 3601 OG1 THR A 478 74.873 106.106 -9.369 1.00147.15 O
+ANISOU 3601 OG1 THR A 478 15790 17239 22881 2857 -5085 -4705 O
+ATOM 3602 CG2 THR A 478 73.562 104.391 -10.425 1.00144.32 C
+ANISOU 3602 CG2 THR A 478 15764 17473 21597 2570 -4282 -4318 C
+ATOM 3603 N VAL A 479 71.809 106.979 -7.944 1.00177.73 N
+ANISOU 3603 N VAL A 479 20309 21929 25291 3181 -5110 -5014 N
+ATOM 3604 CA VAL A 479 70.674 107.838 -8.218 1.00175.65 C
+ANISOU 3604 CA VAL A 479 20044 21875 24819 3171 -4959 -5013 C
+ATOM 3605 C VAL A 479 71.176 109.077 -8.939 1.00177.67 C
+ANISOU 3605 C VAL A 479 19928 21830 25749 3101 -5069 -5035 C
+ATOM 3606 O VAL A 479 72.353 109.417 -8.840 1.00179.02 O
+ANISOU 3606 O VAL A 479 19865 21600 26555 3150 -5387 -5121 O
+ATOM 3607 CB VAL A 479 69.983 108.266 -6.909 1.00168.37 C
+ANISOU 3607 CB VAL A 479 19442 21113 23418 3524 -5243 -5249 C
+ATOM 3608 CG1 VAL A 479 69.008 109.403 -7.169 1.00162.23 C
+ANISOU 3608 CG1 VAL A 479 18603 20470 22565 3531 -5176 -5285 C
+ATOM 3609 CG2 VAL A 479 69.288 107.080 -6.256 1.00163.89 C
+ANISOU 3609 CG2 VAL A 479 19236 20856 22180 3624 -4991 -5142 C
+ATOM 3610 N MET A 486 57.931 103.433 -6.150 1.00 92.00 N
+ANISOU 3610 N MET A 486 10154 13425 11375 3371 -1523 -3283 N
+ATOM 3611 CA MET A 486 56.824 104.104 -5.482 1.00110.61 C
+ANISOU 3611 CA MET A 486 12558 15882 13585 3644 -1287 -3161 C
+ATOM 3612 C MET A 486 56.182 105.150 -6.389 1.00111.38 C
+ANISOU 3612 C MET A 486 12428 16016 13877 3424 -1416 -3308 C
+ATOM 3613 O MET A 486 56.000 106.305 -6.002 1.00120.35 O
+ANISOU 3613 O MET A 486 13691 17243 14794 3639 -1526 -3430 O
+ATOM 3614 CB MET A 486 57.288 104.743 -4.170 1.00120.60 C
+ANISOU 3614 CB MET A 486 14253 17221 14347 4174 -1395 -3243 C
+ATOM 3615 CG MET A 486 58.405 105.768 -4.316 1.00126.87 C
+ANISOU 3615 CG MET A 486 15171 17987 15047 4196 -1944 -3629 C
+ATOM 3616 SD MET A 486 58.150 107.169 -3.210 1.00146.78 S
+ANISOU 3616 SD MET A 486 18044 20597 17128 4757 -2124 -3782 S
+ATOM 3617 CE MET A 486 58.003 106.326 -1.640 1.00102.35 C
+ANISOU 3617 CE MET A 486 12883 15002 11003 5391 -1797 -3524 C
+ATOM 3618 N GLY A 496 57.154 99.412 -2.065 1.00157.62 N
+ANISOU 3618 N GLY A 496 19150 21656 19083 4616 82 -2024 N
+ATOM 3619 CA GLY A 496 57.031 99.217 -3.498 1.00158.07 C
+ANISOU 3619 CA GLY A 496 18749 21636 19677 3991 -116 -2141 C
+ATOM 3620 C GLY A 496 57.664 97.914 -3.942 1.00163.71 C
+ANISOU 3620 C GLY A 496 19349 22235 20619 3709 -140 -2093 C
+ATOM 3621 O GLY A 496 58.040 97.090 -3.111 1.00167.17 O
+ANISOU 3621 O GLY A 496 20009 22652 20858 3970 79 -1915 O
+ATOM 3622 N GLU A 497 57.778 97.722 -5.254 1.00166.67 N
+ANISOU 3622 N GLU A 497 19413 22530 21383 3222 -403 -2250 N
+ATOM 3623 CA GLU A 497 58.431 96.534 -5.792 1.00170.73 C
+ANISOU 3623 CA GLU A 497 19840 22933 22098 2955 -485 -2239 C
+ATOM 3624 C GLU A 497 59.931 96.621 -5.556 1.00172.64 C
+ANISOU 3624 C GLU A 497 20403 23228 21965 3043 -809 -2472 C
+ATOM 3625 O GLU A 497 60.589 95.609 -5.311 1.00173.01 O
+ANISOU 3625 O GLU A 497 20547 23223 21965 3047 -764 -2395 O
+ATOM 3626 CB GLU A 497 58.173 96.394 -7.290 1.00169.62 C
+ANISOU 3626 CB GLU A 497 19361 22681 22408 2505 -727 -2374 C
+ATOM 3627 CG GLU A 497 56.882 97.012 -7.777 1.00173.11 C
+ANISOU 3627 CG GLU A 497 19518 23086 23171 2413 -663 -2350 C
+ATOM 3628 CD GLU A 497 56.703 96.840 -9.270 1.00173.61 C
+ANISOU 3628 CD GLU A 497 19329 23013 23621 2054 -974 -2531 C
+ATOM 3629 OE1 GLU A 497 57.597 96.241 -9.908 1.00170.78 O
+ANISOU 3629 OE1 GLU A 497 19040 22600 23250 1901 -1202 -2647 O
+ATOM 3630 OE2 GLU A 497 55.672 97.300 -9.805 1.00174.73 O
+ANISOU 3630 OE2 GLU A 497 19233 23093 24064 1967 -999 -2559 O
+ATOM 3631 N ILE A 498 60.466 97.836 -5.652 1.00171.44 N
+ANISOU 3631 N ILE A 498 20381 23149 21608 3107 -1147 -2757 N
+ATOM 3632 CA ILE A 498 61.883 98.078 -5.403 1.00167.93 C
+ANISOU 3632 CA ILE A 498 20186 22695 20926 3210 -1503 -2995 C
+ATOM 3633 C ILE A 498 62.251 97.620 -4.004 1.00173.82 C
+ANISOU 3633 C ILE A 498 21298 23465 21280 3659 -1379 -2903 C
+ATOM 3634 O ILE A 498 63.315 97.034 -3.789 1.00168.12 O
+ANISOU 3634 O ILE A 498 20732 22684 20462 3692 -1544 -2980 O
+ATOM 3635 CB ILE A 498 62.227 99.564 -5.520 1.00165.53 C
+ANISOU 3635 CB ILE A 498 19934 22420 20540 3287 -1855 -3283 C
+ATOM 3636 CG1 ILE A 498 61.848 100.100 -6.901 1.00171.37 C
+ANISOU 3636 CG1 ILE A 498 20360 23137 21618 2911 -1947 -3365 C
+ATOM 3637 CG2 ILE A 498 63.706 99.798 -5.239 1.00153.61 C
+ANISOU 3637 CG2 ILE A 498 18613 20820 18931 3398 -2256 -3525 C
+ATOM 3638 CD1 ILE A 498 61.891 101.605 -6.996 1.00174.73 C
+ANISOU 3638 CD1 ILE A 498 20793 23594 22004 2996 -2195 -3587 C
+ATOM 3639 N SER A 499 61.362 97.890 -3.054 1.00187.32 N
+ANISOU 3639 N SER A 499 23169 25252 22753 4049 -1074 -2727 N
+ATOM 3640 CA SER A 499 61.558 97.444 -1.683 1.00198.47 C
+ANISOU 3640 CA SER A 499 24999 26682 23729 4594 -880 -2593 C
+ATOM 3641 C SER A 499 61.611 95.926 -1.651 1.00206.95 C
+ANISOU 3641 C SER A 499 26003 27687 24943 4481 -548 -2315 C
+ATOM 3642 O SER A 499 62.302 95.334 -0.823 1.00211.11 O
+ANISOU 3642 O SER A 499 26867 28195 25151 4806 -533 -2293 O
+ATOM 3643 CB SER A 499 60.435 97.952 -0.780 1.00200.16 C
+ANISOU 3643 CB SER A 499 25385 26976 23690 5064 -498 -2368 C
+ATOM 3644 OG SER A 499 60.635 97.541 0.556 1.00203.12 O
+ANISOU 3644 OG SER A 499 26244 27359 23574 5697 -286 -2224 O
+ATOM 3645 N ASP A 500 60.877 95.300 -2.564 1.00209.43 N
+ANISOU 3645 N ASP A 500 25883 27938 25751 4040 -320 -2123 N
+ATOM 3646 CA ASP A 500 60.862 93.851 -2.655 1.00212.36 C
+ANISOU 3646 CA ASP A 500 26120 28207 26361 3883 -39 -1865 C
+ATOM 3647 C ASP A 500 62.097 93.307 -3.366 1.00203.21 C
+ANISOU 3647 C ASP A 500 24946 26999 25265 3557 -426 -2093 C
+ATOM 3648 O ASP A 500 62.511 92.195 -3.092 1.00204.96 O
+ANISOU 3648 O ASP A 500 25238 27165 25472 3573 -286 -1954 O
+ATOM 3649 CB ASP A 500 59.580 93.355 -3.335 1.00221.23 C
+ANISOU 3649 CB ASP A 500 26765 29217 28075 3573 287 -1593 C
+ATOM 3650 CG ASP A 500 58.346 93.583 -2.486 1.00233.55 C
+ANISOU 3650 CG ASP A 500 28310 30773 29657 3938 816 -1243 C
+ATOM 3651 OD1 ASP A 500 58.502 93.807 -1.272 1.00239.09 O
+ANISOU 3651 OD1 ASP A 500 29432 31558 29852 4492 1029 -1137 O
+ATOM 3652 OD2 ASP A 500 57.226 93.532 -3.034 1.00237.24 O
+ANISOU 3652 OD2 ASP A 500 28355 31128 30656 3709 1011 -1072 O
+ATOM 3653 N ILE A 501 62.692 94.094 -4.258 1.00192.67 N
+ANISOU 3653 N ILE A 501 23525 25673 24008 3292 -875 -2413 N
+ATOM 3654 CA ILE A 501 63.864 93.633 -5.007 1.00181.71 C
+ANISOU 3654 CA ILE A 501 22108 24215 22719 3006 -1195 -2587 C
+ATOM 3655 C ILE A 501 65.165 93.699 -4.196 1.00170.68 C
+ANISOU 3655 C ILE A 501 21064 22814 20972 3287 -1450 -2764 C
+ATOM 3656 O ILE A 501 65.940 92.735 -4.173 1.00164.70 O
+ANISOU 3656 O ILE A 501 20376 21999 20202 3222 -1476 -2736 O
+ATOM 3657 CB ILE A 501 64.023 94.385 -6.353 1.00138.03 C
+ANISOU 3657 CB ILE A 501 16341 18649 17453 2657 -1507 -2802 C
+ATOM 3658 CG1 ILE A 501 63.385 93.589 -7.491 1.00130.33 C
+ANISOU 3658 CG1 ILE A 501 15061 17587 16872 2296 -1411 -2683 C
+ATOM 3659 CG2 ILE A 501 65.491 94.642 -6.682 1.00137.98 C
+ANISOU 3659 CG2 ILE A 501 16437 18581 17410 2596 -1883 -3037 C
+ATOM 3660 CD1 ILE A 501 61.877 93.516 -7.426 1.00127.50 C
+ANISOU 3660 CD1 ILE A 501 14480 17217 16748 2292 -1111 -2482 C
+ATOM 3661 N HIS A 502 65.396 94.829 -3.532 1.00164.00 N
+ANISOU 3661 N HIS A 502 20439 22007 19869 3613 -1676 -2964 N
+ATOM 3662 CA HIS A 502 66.603 95.022 -2.737 1.00157.69 C
+ANISOU 3662 CA HIS A 502 19968 21147 18800 3931 -2029 -3195 C
+ATOM 3663 C HIS A 502 66.627 94.018 -1.594 1.00162.64 C
+ANISOU 3663 C HIS A 502 20933 21795 19069 4322 -1761 -3012 C
+ATOM 3664 O HIS A 502 67.677 93.496 -1.229 1.00164.35 O
+ANISOU 3664 O HIS A 502 21348 21935 19163 4433 -1971 -3125 O
+ATOM 3665 CB HIS A 502 66.654 96.452 -2.195 1.00150.83 C
+ANISOU 3665 CB HIS A 502 19272 20282 17755 4264 -2351 -3452 C
+ATOM 3666 CG HIS A 502 67.989 97.117 -2.348 1.00143.78 C
+ANISOU 3666 CG HIS A 502 18387 19223 17019 4248 -2929 -3804 C
+ATOM 3667 ND1 HIS A 502 68.672 97.155 -3.544 1.00137.00 N
+ANISOU 3667 ND1 HIS A 502 17193 18253 16609 3785 -3096 -3872 N
+ATOM 3668 CD2 HIS A 502 68.759 97.787 -1.457 1.00140.15 C
+ANISOU 3668 CD2 HIS A 502 18217 18647 16387 4674 -3387 -4099 C
+ATOM 3669 CE1 HIS A 502 69.807 97.814 -3.383 1.00131.33 C
+ANISOU 3669 CE1 HIS A 502 16503 17343 16055 3893 -3583 -4155 C
+ATOM 3670 NE2 HIS A 502 69.883 98.208 -2.125 1.00130.34 N
+ANISOU 3670 NE2 HIS A 502 16741 17200 15583 4416 -3815 -4326 N
+ATOM 3671 N THR A 503 65.450 93.751 -1.039 1.00163.37 N
+ANISOU 3671 N THR A 503 21080 21971 19022 4552 -1268 -2705 N
+ATOM 3672 CA THR A 503 65.295 92.771 0.033 1.00163.31 C
+ANISOU 3672 CA THR A 503 21384 21972 18696 4974 -872 -2437 C
+ATOM 3673 C THR A 503 65.393 91.327 -0.475 1.00151.49 C
+ANISOU 3673 C THR A 503 19659 20415 17484 4610 -614 -2206 C
+ATOM 3674 O THR A 503 65.955 90.464 0.198 1.00146.11 O
+ANISOU 3674 O THR A 503 19247 19705 16563 4853 -520 -2130 O
+ATOM 3675 CB THR A 503 63.956 92.972 0.783 1.00170.09 C
+ANISOU 3675 CB THR A 503 22342 22899 19387 5379 -334 -2106 C
+ATOM 3676 OG1 THR A 503 64.026 94.162 1.576 1.00176.61 O
+ANISOU 3676 OG1 THR A 503 23551 23775 19778 5902 -585 -2325 O
+ATOM 3677 CG2 THR A 503 63.645 91.790 1.693 1.00171.53 C
+ANISOU 3677 CG2 THR A 503 22747 23054 19374 5760 235 -1707 C
+ATOM 3678 N LYS A 504 64.865 91.071 -1.669 1.00141.41 N
+ANISOU 3678 N LYS A 504 17911 19106 16711 4058 -541 -2117 N
+ATOM 3679 CA LYS A 504 64.918 89.730 -2.251 1.00138.96 C
+ANISOU 3679 CA LYS A 504 17368 18711 16719 3706 -369 -1930 C
+ATOM 3680 C LYS A 504 66.335 89.382 -2.646 1.00142.04 C
+ANISOU 3680 C LYS A 504 17848 19062 17058 3520 -779 -2178 C
+ATOM 3681 O LYS A 504 66.762 88.230 -2.559 1.00134.46 O
+ANISOU 3681 O LYS A 504 16927 18053 16108 3463 -666 -2057 O
+ATOM 3682 CB LYS A 504 64.010 89.614 -3.477 1.00129.82 C
+ANISOU 3682 CB LYS A 504 15721 17488 16116 3223 -303 -1839 C
+ATOM 3683 CG LYS A 504 62.585 89.222 -3.164 1.00130.75 C
+ANISOU 3683 CG LYS A 504 15616 17544 16518 3307 225 -1458 C
+ATOM 3684 N LEU A 505 67.053 90.395 -3.100 1.00138.41 N
+ANISOU 3684 N LEU A 505 17394 18602 16593 3427 -1237 -2505 N
+ATOM 3685 CA LEU A 505 68.435 90.224 -3.458 1.00120.29 C
+ANISOU 3685 CA LEU A 505 15154 16230 14322 3285 -1619 -2726 C
+ATOM 3686 C LEU A 505 69.260 89.889 -2.223 1.00124.70 C
+ANISOU 3686 C LEU A 505 16126 16770 14484 3724 -1710 -2800 C
+ATOM 3687 O LEU A 505 70.166 89.052 -2.259 1.00124.02 O
+ANISOU 3687 O LEU A 505 16106 16619 14396 3643 -1808 -2823 O
+ATOM 3688 CB LEU A 505 68.966 91.499 -4.066 1.00109.42 C
+ANISOU 3688 CB LEU A 505 13673 14807 13094 3171 -2036 -3016 C
+ATOM 3689 CG LEU A 505 70.386 91.097 -4.404 1.00128.61 C
+ANISOU 3689 CG LEU A 505 16120 17111 15635 3034 -2336 -3157 C
+ATOM 3690 CD1 LEU A 505 70.509 91.048 -5.920 1.00141.22 C
+ANISOU 3690 CD1 LEU A 505 17393 18648 17616 2580 -2370 -3131 C
+ATOM 3691 CD2 LEU A 505 71.441 91.946 -3.655 1.00114.58 C
+ANISOU 3691 CD2 LEU A 505 14554 15224 13758 3350 -2784 -3462 C
+ATOM 3692 N LEU A 506 68.951 90.579 -1.132 1.00130.40 N
+ANISOU 3692 N LEU A 506 17159 17539 14847 4233 -1705 -2854 N
+ATOM 3693 CA LEU A 506 69.612 90.336 0.139 1.00131.63 C
+ANISOU 3693 CA LEU A 506 17798 17665 14549 4786 -1814 -2947 C
+ATOM 3694 C LEU A 506 69.501 88.865 0.507 1.00144.65 C
+ANISOU 3694 C LEU A 506 19548 19330 16080 4841 -1380 -2638 C
+ATOM 3695 O LEU A 506 70.448 88.287 1.024 1.00156.36 O
+ANISOU 3695 O LEU A 506 21304 20754 17351 5038 -1550 -2741 O
+ATOM 3696 CB LEU A 506 69.008 91.206 1.240 1.00120.17 C
+ANISOU 3696 CB LEU A 506 16713 16270 12675 5409 -1772 -2980 C
+ATOM 3697 N ARG A 507 68.351 88.260 0.214 1.00146.01 N
+ANISOU 3697 N ARG A 507 19470 19552 16453 4658 -839 -2263 N
+ATOM 3698 CA ARG A 507 68.159 86.831 0.443 1.00152.26 C
+ANISOU 3698 CA ARG A 507 20261 20320 17271 4649 -394 -1930 C
+ATOM 3699 C ARG A 507 69.164 86.004 -0.360 1.00145.14 C
+ANISOU 3699 C ARG A 507 19199 19352 16597 4200 -653 -2042 C
+ATOM 3700 O ARG A 507 69.471 84.873 0.007 1.00142.95 O
+ANISOU 3700 O ARG A 507 19044 19045 16224 4273 -450 -1882 O
+ATOM 3701 CB ARG A 507 66.724 86.401 0.111 1.00161.16 C
+ANISOU 3701 CB ARG A 507 21023 21434 18777 4463 165 -1523 C
+ATOM 3702 CG ARG A 507 65.661 86.975 1.046 1.00177.63 C
+ANISOU 3702 CG ARG A 507 23283 23565 20645 4978 585 -1290 C
+ATOM 3703 CD ARG A 507 64.263 86.468 0.696 1.00187.68 C
+ANISOU 3703 CD ARG A 507 24111 24757 22442 4769 1148 -857 C
+ATOM 3704 NE ARG A 507 63.229 87.082 1.527 1.00198.88 N
+ANISOU 3704 NE ARG A 507 25661 26202 23704 5259 1588 -600 N
+ATOM 3705 CZ ARG A 507 61.923 86.883 1.368 1.00205.71 C
+ANISOU 3705 CZ ARG A 507 26137 26967 25058 5169 2095 -210 C
+ATOM 3706 NH1 ARG A 507 61.484 86.084 0.406 1.00207.33 N
+ANISOU 3706 NH1 ARG A 507 25797 27020 25959 4610 2159 -75 N
+ATOM 3707 NH2 ARG A 507 61.055 87.485 2.171 1.00208.11 N
+ANISOU 3707 NH2 ARG A 507 26596 27293 25185 5668 2517 41 N
+ATOM 3708 N LEU A 508 69.681 86.579 -1.445 1.00134.19 N
+ANISOU 3708 N LEU A 508 17555 17933 15496 3776 -1072 -2294 N
+ATOM 3709 CA LEU A 508 70.654 85.888 -2.287 1.00125.06 C
+ANISOU 3709 CA LEU A 508 16259 16704 14555 3385 -1304 -2382 C
+ATOM 3710 C LEU A 508 72.070 85.983 -1.730 1.00133.75 C
+ANISOU 3710 C LEU A 508 17660 17739 15419 3609 -1705 -2655 C
+ATOM 3711 O LEU A 508 72.775 84.975 -1.650 1.00132.42 O
+ANISOU 3711 O LEU A 508 17581 17530 15202 3562 -1700 -2615 O
+ATOM 3712 CB LEU A 508 70.606 86.404 -3.726 1.00112.64 C
+ANISOU 3712 CB LEU A 508 14312 15095 13392 2907 -1513 -2482 C
+ATOM 3713 CG LEU A 508 69.271 86.186 -4.436 1.00113.17 C
+ANISOU 3713 CG LEU A 508 14056 15174 13769 2653 -1215 -2260 C
+ATOM 3714 CD1 LEU A 508 69.459 86.184 -5.945 1.00106.22 C
+ANISOU 3714 CD1 LEU A 508 12898 14225 13237 2216 -1432 -2343 C
+ATOM 3715 CD2 LEU A 508 68.613 84.894 -3.968 1.00117.32 C
+ANISOU 3715 CD2 LEU A 508 14560 15678 14341 2703 -779 -1932 C
+ATOM 3716 N SER A 509 72.491 87.188 -1.355 1.00130.72 N
+ANISOU 3716 N SER A 509 17414 17317 14936 3856 -2085 -2944 N
+ATOM 3717 CA SER A 509 73.767 87.347 -0.663 1.00136.66 C
+ANISOU 3717 CA SER A 509 18457 17948 15519 4156 -2531 -3236 C
+ATOM 3718 C SER A 509 73.698 86.583 0.646 1.00143.40 C
+ANISOU 3718 C SER A 509 19773 18845 15866 4687 -2319 -3138 C
+ATOM 3719 O SER A 509 74.680 85.977 1.082 1.00138.35 O
+ANISOU 3719 O SER A 509 19358 18121 15090 4839 -2521 -3256 O
+ATOM 3720 CB SER A 509 74.089 88.820 -0.410 1.00130.15 C
+ANISOU 3720 CB SER A 509 17685 17028 14738 4382 -3008 -3572 C
+ATOM 3721 OG SER A 509 74.991 89.319 -1.384 1.00125.27 O
+ANISOU 3721 OG SER A 509 16739 16248 14609 4003 -3376 -3749 O
+ATOM 3722 N SER A 510 72.520 86.615 1.263 1.00144.65 N
+ANISOU 3722 N SER A 510 20078 19123 15761 4999 -1878 -2899 N
+ATOM 3723 CA SER A 510 72.236 85.777 2.417 1.00148.97 C
+ANISOU 3723 CA SER A 510 21044 19713 15846 5526 -1487 -2677 C
+ATOM 3724 C SER A 510 72.424 84.315 2.046 1.00145.48 C
+ANISOU 3724 C SER A 510 20455 19266 15554 5204 -1182 -2426 C
+ATOM 3725 O SER A 510 73.001 83.552 2.811 1.00140.49 O
+ANISOU 3725 O SER A 510 20177 18606 14598 5539 -1145 -2415 O
+ATOM 3726 CB SER A 510 70.807 85.999 2.911 1.00149.05 C
+ANISOU 3726 CB SER A 510 21111 19824 15699 5832 -930 -2348 C
+ATOM 3727 OG SER A 510 70.346 84.882 3.643 1.00147.27 O
+ANISOU 3727 OG SER A 510 21097 19617 15240 6154 -337 -1962 O
+ATOM 3728 N SER A 511 71.946 83.946 0.858 1.00139.39 N
+ANISOU 3728 N SER A 511 19184 18508 15269 4583 -1004 -2249 N
+ATOM 3729 CA SER A 511 72.011 82.573 0.365 1.00129.68 C
+ANISOU 3729 CA SER A 511 17763 17254 14255 4236 -745 -2013 C
+ATOM 3730 C SER A 511 73.437 82.171 0.006 1.00129.30 C
+ANISOU 3730 C SER A 511 17762 17135 14232 4035 -1175 -2258 C
+ATOM 3731 O SER A 511 73.792 80.991 0.047 1.00109.17 O
+ANISOU 3731 O SER A 511 15254 14565 11659 3957 -1019 -2119 O
+ATOM 3732 CB SER A 511 71.108 82.416 -0.862 1.00125.40 C
+ANISOU 3732 CB SER A 511 16701 16703 14243 3684 -564 -1828 C
+ATOM 3733 OG SER A 511 71.167 81.106 -1.394 1.00137.08 O
+ANISOU 3733 OG SER A 511 17990 18125 15969 3359 -392 -1635 O
+ATOM 3734 N GLN A 512 74.247 83.164 -0.347 1.00131.12 N
+ANISOU 3734 N GLN A 512 17958 17304 14560 3957 -1699 -2603 N
+ATOM 3735 CA GLN A 512 75.621 82.941 -0.774 1.00120.52 C
+ANISOU 3735 CA GLN A 512 16587 15845 13361 3755 -2110 -2821 C
+ATOM 3736 C GLN A 512 76.508 82.796 0.431 1.00123.24 C
+ANISOU 3736 C GLN A 512 17385 16120 13322 4264 -2359 -3023 C
+ATOM 3737 O GLN A 512 77.569 82.174 0.385 1.00128.94 O
+ANISOU 3737 O GLN A 512 18162 16749 14081 4188 -2573 -3124 O
+ATOM 3738 CB GLN A 512 76.096 84.150 -1.546 1.00118.44 C
+ANISOU 3738 CB GLN A 512 16077 15483 13440 3537 -2531 -3073 C
+ATOM 3739 CG GLN A 512 76.798 83.822 -2.807 1.00125.91 C
+ANISOU 3739 CG GLN A 512 16711 16343 14787 3048 -2644 -3057 C
+ATOM 3740 CD GLN A 512 76.915 85.020 -3.690 1.00137.22 C
+ANISOU 3740 CD GLN A 512 17859 17690 16589 2843 -2877 -3186 C
+ATOM 3741 OE1 GLN A 512 77.456 86.052 -3.281 1.00153.03 O
+ANISOU 3741 OE1 GLN A 512 19904 19568 18672 3053 -3245 -3442 O
+ATOM 3742 NE2 GLN A 512 76.353 84.922 -4.897 1.00128.62 N
+ANISOU 3742 NE2 GLN A 512 16487 16643 15739 2470 -2678 -3017 N
+ATOM 3743 N GLY A 513 76.073 83.422 1.510 1.00128.93 N
+ANISOU 3743 N GLY A 513 18453 16869 13665 4826 -2362 -3100 N
+ATOM 3744 CA GLY A 513 76.767 83.309 2.761 1.00135.31 C
+ANISOU 3744 CA GLY A 513 19790 17602 14021 5449 -2610 -3308 C
+ATOM 3745 C GLY A 513 76.597 81.908 3.295 1.00133.10 C
+ANISOU 3745 C GLY A 513 19748 17398 13425 5620 -2132 -3010 C
+ATOM 3746 O GLY A 513 77.464 81.407 3.988 1.00135.48 O
+ANISOU 3746 O GLY A 513 20407 17622 13448 5952 -2344 -3163 O
+ATOM 3747 N THR A 514 75.478 81.270 2.971 1.00130.00 N
+ANISOU 3747 N THR A 514 19139 17128 13128 5402 -1499 -2584 N
+ATOM 3748 CA THR A 514 75.252 79.899 3.409 1.00136.05 C
+ANISOU 3748 CA THR A 514 20053 17932 13707 5525 -990 -2248 C
+ATOM 3749 C THR A 514 76.125 78.980 2.571 1.00136.91 C
+ANISOU 3749 C THR A 514 19914 17993 14111 4991 -1151 -2279 C
+ATOM 3750 O THR A 514 76.451 77.859 2.971 1.00136.85 O
+ANISOU 3750 O THR A 514 20093 17981 13923 5102 -944 -2139 O
+ATOM 3751 CB THR A 514 73.784 79.475 3.234 1.00141.83 C
+ANISOU 3751 CB THR A 514 20522 18734 14631 5408 -287 -1768 C
+ATOM 3752 OG1 THR A 514 73.591 78.921 1.927 1.00142.93 O
+ANISOU 3752 OG1 THR A 514 20113 18858 15336 4676 -233 -1640 O
+ATOM 3753 CG2 THR A 514 72.861 80.659 3.413 1.00145.09 C
+ANISOU 3753 CG2 THR A 514 20916 19192 15018 5620 -214 -1761 C
+ATOM 3754 N ILE A 515 76.491 79.473 1.394 1.00129.08 N
+ANISOU 3754 N ILE A 515 18518 16960 13565 4442 -1494 -2442 N
+ATOM 3755 CA ILE A 515 77.327 78.735 0.468 1.00119.39 C
+ANISOU 3755 CA ILE A 515 17053 15677 12633 3951 -1657 -2465 C
+ATOM 3756 C ILE A 515 78.787 78.796 0.895 1.00127.05 C
+ANISOU 3756 C ILE A 515 18275 16524 13475 4143 -2161 -2798 C
+ATOM 3757 O ILE A 515 79.482 77.778 0.906 1.00128.44 O
+ANISOU 3757 O ILE A 515 18530 16671 13600 4065 -2153 -2760 O
+ATOM 3758 CB ILE A 515 77.220 79.308 -0.945 1.00110.42 C
+ANISOU 3758 CB ILE A 515 15452 14516 11987 3401 -1815 -2500 C
+ATOM 3759 CG1 ILE A 515 75.801 79.150 -1.481 1.00109.39 C
+ANISOU 3759 CG1 ILE A 515 15038 14466 12060 3177 -1388 -2203 C
+ATOM 3760 CG2 ILE A 515 78.168 78.587 -1.861 1.00112.80 C
+ANISOU 3760 CG2 ILE A 515 15581 14743 12533 2997 -1979 -2516 C
+ATOM 3761 CD1 ILE A 515 75.570 79.879 -2.780 1.00110.01 C
+ANISOU 3761 CD1 ILE A 515 14740 14519 12538 2759 -1561 -2268 C
+ATOM 3762 N GLU A 516 79.240 79.996 1.247 1.00122.76 N
+ANISOU 3762 N GLU A 516 17837 15878 12927 4400 -2627 -3132 N
+ATOM 3763 CA GLU A 516 80.636 80.218 1.589 1.00124.18 C
+ANISOU 3763 CA GLU A 516 18172 15860 13149 4571 -3208 -3493 C
+ATOM 3764 C GLU A 516 81.099 79.274 2.681 1.00126.09 C
+ANISOU 3764 C GLU A 516 18894 16095 12918 5029 -3183 -3522 C
+ATOM 3765 O GLU A 516 82.117 78.595 2.539 1.00116.84 O
+ANISOU 3765 O GLU A 516 17721 14825 11848 4893 -3381 -3605 O
+ATOM 3766 CB GLU A 516 80.863 81.656 2.046 1.00135.21 C
+ANISOU 3766 CB GLU A 516 19658 17112 14603 4907 -3722 -3854 C
+ATOM 3767 CG GLU A 516 82.315 82.045 1.962 1.00146.41 C
+ANISOU 3767 CG GLU A 516 20992 18238 16400 4885 -4381 -4215 C
+ATOM 3768 CD GLU A 516 82.865 81.775 0.582 1.00151.28 C
+ANISOU 3768 CD GLU A 516 21100 18789 17590 4220 -4329 -4073 C
+ATOM 3769 OE1 GLU A 516 82.373 82.413 -0.367 1.00146.52 O
+ANISOU 3769 OE1 GLU A 516 20133 18221 17316 3867 -4198 -3957 O
+ATOM 3770 OE2 GLU A 516 83.763 80.917 0.441 1.00154.24 O
+ANISOU 3770 OE2 GLU A 516 21471 19078 18055 4089 -4397 -4065 O
+END
diff --git a/examples/testdata/4IM2_nterm.pdb b/examples/testdata/4IM2_nterm.pdb
new file mode 100644
index 0000000..48f7803
--- /dev/null
+++ b/examples/testdata/4IM2_nterm.pdb
@@ -0,0 +1,139 @@
+HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-JAN-13 4IM2
+TITLE STRUCTURE OF TANK-BINDING KINASE 1 (Truncated test file)
+DBREF 4IM2 A 1 657 UNP Q9UHD2 TBK1_HUMAN 1 657
+SEQADV 4IM2 GLY A -5 UNP Q9UHD2 EXPRESSION TAG
+SEQADV 4IM2 SER A -4 UNP Q9UHD2 EXPRESSION TAG
+SEQADV 4IM2 GLY A -3 UNP Q9UHD2 EXPRESSION TAG
+SEQADV 4IM2 SER A -2 UNP Q9UHD2 EXPRESSION TAG
+SEQADV 4IM2 GLY A -1 UNP Q9UHD2 EXPRESSION TAG
+SEQADV 4IM2 SER A 0 UNP Q9UHD2 EXPRESSION TAG
+SEQRES 1 A 663 GLY SER GLY SER GLY SER MET GLN SER THR SER ASN HIS
+ATOM 1 N GLY A -1 126.784 4.226 -23.353 1.00158.13 N
+ANISOU 1 N GLY A -1 19370 17517 23197 6628 1162 2075 N
+ATOM 2 CA GLY A -1 125.521 4.306 -24.062 1.00150.94 C
+ANISOU 2 CA GLY A -1 18746 16231 22374 6153 1277 1996 C
+ATOM 3 C GLY A -1 125.742 4.361 -25.557 1.00146.29 C
+ANISOU 3 C GLY A -1 18187 15453 21943 5900 1405 1498 C
+ATOM 4 O GLY A -1 126.691 4.980 -26.029 1.00150.85 O
+ANISOU 4 O GLY A -1 18536 16366 22413 5906 1385 1160 O
+ATOM 5 N SER A 0 124.869 3.710 -26.313 1.00137.36 N
+ANISOU 5 N SER A 0 17328 13796 21068 5675 1550 1432 N
+ATOM 6 CA SER A 0 125.052 3.672 -27.755 1.00139.44 C
+ANISOU 6 CA SER A 0 17634 13884 21461 5464 1674 953 C
+ATOM 7 C SER A 0 123.846 4.104 -28.574 1.00137.43 C
+ANISOU 7 C SER A 0 17591 13478 21149 4975 1714 755 C
+ATOM 8 O SER A 0 122.737 4.275 -28.071 1.00128.25 O
+ANISOU 8 O SER A 0 16566 12244 19921 4780 1667 988 O
+ATOM 9 CB SER A 0 125.578 2.312 -28.214 1.00155.09 C
+ANISOU 9 CB SER A 0 19671 15395 23862 5752 1827 887 C
+ATOM 10 OG SER A 0 126.993 2.281 -28.131 1.00164.59 O
+ANISOU 10 OG SER A 0 20608 16866 25062 6113 1802 781 O
+ATOM 11 N MET A 1 124.096 4.270 -29.861 1.00134.87 N
+ANISOU 11 N MET A 1 17283 13123 20839 4799 1805 311 N
+ATOM 12 CA MET A 1 123.214 5.039 -30.698 1.00125.22 C
+ANISOU 12 CA MET A 1 16193 11958 19428 4369 1804 70 C
+ATOM 13 C MET A 1 122.885 4.351 -32.006 1.00124.69 C
+ANISOU 13 C MET A 1 16293 11510 19572 4225 1942 -293 C
+ATOM 14 O MET A 1 123.723 3.686 -32.606 1.00129.61 O
+ANISOU 14 O MET A 1 16868 11984 20394 4414 2057 -519 O
+ATOM 15 CB MET A 1 123.867 6.392 -30.970 1.00122.51 C
+ANISOU 15 CB MET A 1 15675 12140 18732 4254 1762 -132 C
+ATOM 16 CG MET A 1 125.074 6.368 -31.866 1.00120.74 C
+ANISOU 16 CG MET A 1 15318 12013 18544 4369 1884 -495 C
+ATOM 17 SD MET A 1 125.834 7.982 -31.850 1.00196.33 S
+ANISOU 17 SD MET A 1 24655 22193 27747 4246 1861 -642 S
+ATOM 18 CE MET A 1 126.785 7.896 -30.345 1.00132.53 C
+ANISOU 18 CE MET A 1 16264 14397 19693 4639 1728 -355 C
+ATOM 19 N GLN A 2 121.643 4.496 -32.440 1.00123.78 N
+ANISOU 19 N GLN A 2 16363 11253 19416 3898 1925 -369 N
+ATOM 20 CA GLN A 2 121.313 4.161 -33.809 1.00128.51 C
+ANISOU 20 CA GLN A 2 17093 11643 20094 3714 2020 -799 C
+ATOM 21 C GLN A 2 121.639 5.396 -34.617 1.00121.06 C
+ANISOU 21 C GLN A 2 16105 11138 18752 3541 2004 -1065 C
+ATOM 22 O GLN A 2 121.959 6.442 -34.059 1.00107.32 O
+ANISOU 22 O GLN A 2 14247 9790 16739 3528 1928 -906 O
+ATOM 23 CB GLN A 2 119.832 3.845 -33.965 1.00136.11 C
+ANISOU 23 CB GLN A 2 18240 12314 21161 3439 1994 -809 C
+ATOM 24 CG GLN A 2 119.171 3.277 -32.740 1.00148.45 C
+ANISOU 24 CG GLN A 2 19841 13613 22949 3500 1973 -376 C
+ATOM 25 CD GLN A 2 117.773 2.799 -33.042 1.00158.28 C
+ANISOU 25 CD GLN A 2 21243 14511 24385 3221 1993 -473 C
+ATOM 26 OE1 GLN A 2 116.827 3.097 -32.313 1.00163.28 O
+ANISOU 26 OE1 GLN A 2 21915 15160 24966 3070 1921 -211 O
+ATOM 27 NE2 GLN A 2 117.631 2.057 -34.134 1.00155.02 N
+ANISOU 27 NE2 GLN A 2 20902 13797 24200 3144 2095 -885 N
+ATOM 28 N SER A 3 121.547 5.280 -35.931 1.00124.66 N
+ANISOU 28 N SER A 3 16661 11530 19175 3410 2090 -1474 N
+ATOM 29 CA SER A 3 121.742 6.432 -36.781 1.00120.35 C
+ANISOU 29 CA SER A 3 16121 11369 18236 3242 2107 -1703 C
+ATOM 30 C SER A 3 121.190 6.186 -38.161 1.00125.27 C
+ANISOU 30 C SER A 3 16914 11882 18801 3073 2165 -2108 C
+ATOM 31 O SER A 3 120.746 5.090 -38.489 1.00135.86 O
+ANISOU 31 O SER A 3 18337 12848 20436 3082 2197 -2268 O
+ATOM 32 CB SER A 3 123.217 6.751 -36.923 1.00116.70 C
+ANISOU 32 CB SER A 3 15475 11153 17711 3435 2220 -1807 C
+ATOM 33 OG SER A 3 123.770 5.974 -37.974 1.00112.78 O
+ANISOU 33 OG SER A 3 15005 10478 17367 3528 2375 -2175 O
+ATOM 34 N THR A 4 121.244 7.232 -38.972 1.00116.48 N
+ANISOU 34 N THR A 4 15849 11109 17301 2928 2191 -2281 N
+ATOM 35 CA THR A 4 120.978 7.130 -40.394 1.00113.12 C
+ANISOU 35 CA THR A 4 15568 10691 16723 2823 2262 -2692 C
+ATOM 36 C THR A 4 122.118 7.839 -41.119 1.00116.32 C
+ANISOU 36 C THR A 4 15918 11410 16867 2884 2432 -2867 C
+ATOM 37 O THR A 4 123.106 8.236 -40.495 1.00117.17 O
+ANISOU 37 O THR A 4 15851 11671 16998 3007 2493 -2706 O
+ATOM 38 CB THR A 4 119.615 7.756 -40.775 1.00106.20 C
+ANISOU 38 CB THR A 4 14854 9927 15568 2568 2121 -2713 C
+ATOM 39 OG1 THR A 4 119.774 9.154 -41.043 1.00107.14 O
+ANISOU 39 OG1 THR A 4 15001 10451 15258 2480 2138 -2644 O
+ATOM 40 CG2 THR A 4 118.597 7.567 -39.657 1.00 99.42 C
+ANISOU 40 CG2 THR A 4 13990 8889 14896 2483 1956 -2396 C
+ATOM 41 N SER A 5 121.981 7.982 -42.432 1.00116.70 N
+ANISOU 41 N SER A 5 16106 11564 16670 2803 2517 -3210 N
+ATOM 42 CA SER A 5 122.975 8.671 -43.247 1.00122.60 C
+ANISOU 42 CA SER A 5 16837 12604 17144 2839 2721 -3385 C
+ATOM 43 C SER A 5 123.317 10.064 -42.713 1.00128.43 C
+ANISOU 43 C SER A 5 17501 13666 17630 2768 2748 -3105 C
+ATOM 44 O SER A 5 124.481 10.467 -42.712 1.00133.01 O
+ANISOU 44 O SER A 5 17934 14410 18193 2852 2925 -3133 O
+ATOM 45 CB SER A 5 122.473 8.779 -44.687 1.00127.34 C
+ANISOU 45 CB SER A 5 17646 13318 17418 2741 2774 -3729 C
+ATOM 46 OG SER A 5 121.108 9.163 -44.712 1.00135.31 O
+ANISOU 46 OG SER A 5 18807 14370 18235 2568 2576 -3643 O
+ATOM 47 N ASN A 6 122.303 10.783 -42.240 1.00122.78 N
+ANISOU 47 N ASN A 6 16868 13033 16750 2608 2581 -2859 N
+ATOM 48 CA ASN A 6 122.460 12.194 -41.897 1.00114.44 C
+ANISOU 48 CA ASN A 6 15777 12275 15429 2507 2620 -2639 C
+ATOM 49 C ASN A 6 122.348 12.537 -40.412 1.00108.55 C
+ANISOU 49 C ASN A 6 14870 11544 14832 2498 2474 -2282 C
+ATOM 50 O ASN A 6 122.712 13.640 -40.004 1.00110.16 O
+ANISOU 50 O ASN A 6 14983 11984 14890 2435 2531 -2135 O
+ATOM 51 CB ASN A 6 121.461 13.034 -42.695 1.00113.00 C
+ANISOU 51 CB ASN A 6 15832 12254 14850 2339 2583 -2658 C
+ATOM 52 CG ASN A 6 121.646 12.886 -44.191 1.00118.14 C
+ANISOU 52 CG ASN A 6 16648 12982 15257 2366 2743 -2999 C
+ATOM 53 OD1 ASN A 6 122.765 12.952 -44.698 1.00122.16 O
+ANISOU 53 OD1 ASN A 6 17097 13580 15737 2449 2985 -3154 O
+ATOM 54 ND2 ASN A 6 120.546 12.672 -44.905 1.00118.96 N
+ANISOU 54 ND2 ASN A 6 16946 13074 15179 2302 2609 -3139 N
+ATOM 55 N HIS A 7 121.845 11.605 -39.608 1.00100.48 N
+ANISOU 55 N HIS A 7 13810 10269 14098 2560 2305 -2149 N
+ATOM 56 CA HIS A 7 121.657 11.871 -38.183 1.00 91.49 C
+ANISOU 56 CA HIS A 7 12535 9160 13066 2569 2162 -1799 C
+ATOM 57 C HIS A 7 122.134 10.725 -37.300 1.00 97.74 C
+ANISOU 57 C HIS A 7 13180 9725 14232 2793 2117 -1685 C
+ATOM 58 O HIS A 7 122.456 9.647 -37.791 1.00101.23 O
+ANISOU 58 O HIS A 7 13643 9923 14898 2924 2188 -1876 O
+ATOM 59 CB HIS A 7 120.189 12.175 -37.884 1.00 86.30 C
+ANISOU 59 CB HIS A 7 12021 8464 12306 2383 1977 -1628 C
+ATOM 60 CG HIS A 7 119.634 13.303 -38.694 1.00101.46 C
+ANISOU 60 CG HIS A 7 14094 10603 13853 2201 2000 -1699 C
+ATOM 61 ND1 HIS A 7 119.265 13.157 -40.015 1.00 99.83 N
+ANISOU 61 ND1 HIS A 7 14076 10384 13472 2153 2049 -1976 N
+ATOM 62 CD2 HIS A 7 119.401 14.600 -38.379 1.00 89.60 C
+ANISOU 62 CD2 HIS A 7 12588 9342 12114 2078 1988 -1527 C
+ATOM 63 CE1 HIS A 7 118.823 14.314 -40.476 1.00 97.86 C
+ANISOU 63 CE1 HIS A 7 13944 10363 12875 2029 2062 -1939 C
+ATOM 64 NE2 HIS A 7 118.896 15.206 -39.503 1.00 93.14 N
+ANISOU 64 NE2 HIS A 7 13235 9899 12253 1975 2035 -1667 N
+END
diff --git a/examples/uniref50.hmm b/examples/uniref50.hmm
new file mode 100644
index 0000000..b07ec14
--- /dev/null
+++ b/examples/uniref50.hmm
@@ -0,0 +1,466 @@
+HMMER3/f [3.1b2 | February 2015]
+NAME uniref50
+LENG 148
+ALPH amino
+ RF no
+MM no
+CONS yes
+CS no
+MAP yes
+DATE Mon Jun 12 14:32:05 2017
+NSEQ 15
+EFFN 0.648193
+CKSUM 2563184735
+STATS LOCAL MSV -10.0682 0.70956
+STATS LOCAL VITERBI -10.7870 0.70956
+STATS LOCAL FORWARD -4.6837 0.70956
+HMM A C D E F G H I K L M N P Q R S T V W Y
+ m->m m->i m->d i->m i->i d->m d->d
+ COMPO 2.40816 3.71583 2.80837 2.63551 3.47092 2.77036 3.85028 2.88279 2.80267 2.53589 3.68425 3.22102 3.34428 3.14560 3.11474 2.53177 2.75990 2.58070 5.00144 3.51101
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+ 0.10433 3.97705 2.52157 0.61958 0.77255 0.00000 *
+ 1 2.99317 4.53706 4.08224 3.67789 3.22093 3.85692 4.40592 2.39958 3.44433 1.81088 1.32037 3.95163 4.31759 3.82413 3.64608 3.34553 3.29902 2.40928 5.06591 3.83044 1 m - - -
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+ 0.03044 3.90315 4.62550 0.61958 0.77255 0.55549 0.85282
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+ 133 2.60256 4.60991 3.08123 2.59418 3.90705 3.39886 3.69738 3.25085 2.27951 2.91739 3.78849 3.05676 3.84470 2.63540 2.79735 2.69573 1.94572 2.76699 5.21418 3.93668 141 t - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 134 2.16968 3.47307 3.59233 3.22260 4.15866 2.47411 4.19438 3.56363 3.18625 3.27458 4.10858 3.32406 3.66022 3.48496 3.48055 1.23700 2.65371 3.05043 5.52336 4.31592 142 s - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 135 3.07859 5.21813 0.80740 2.38838 4.60638 3.27362 4.00471 4.21341 3.10456 3.80732 4.78755 2.94873 3.93224 3.24424 3.63163 3.03196 3.41903 3.84400 5.75900 4.46621 143 d - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 136 2.87283 4.39315 4.23821 3.90420 3.61058 3.80809 4.69198 2.04849 3.77322 2.28363 3.56364 4.08078 4.36427 4.12727 3.97777 3.31702 3.23254 0.92773 5.40873 4.14528 144 v - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 137 2.50102 4.23694 3.76525 3.33965 3.72246 3.37067 4.24809 2.46042 3.23911 2.55924 3.64161 3.56053 3.97799 3.58142 3.52035 2.77764 1.69802 1.75863 5.30971 4.08018 145 t - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 138 3.09498 4.49149 4.45102 4.07022 3.43002 4.15408 4.78347 0.98199 3.89992 1.99977 3.35310 4.30411 4.57779 4.24002 4.08717 3.65761 3.39284 1.85079 5.33749 4.08258 146 i - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 139 3.02382 5.15051 2.52384 0.91441 4.50717 3.32764 3.92196 3.97736 2.81286 3.58149 4.55225 2.98104 3.93620 3.13613 3.22992 2.99812 3.32879 3.65289 5.66334 4.38601 147 e - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 140 2.45786 4.30296 3.50186 3.25812 4.04222 3.13941 4.26905 3.17937 3.20271 3.03994 4.08552 3.45408 3.84975 3.59352 3.45722 2.66008 1.04037 2.86556 5.47283 4.25897 148 t - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 141 3.08695 4.88934 3.20791 2.97643 3.34377 3.51816 0.98092 3.80251 2.81733 3.28606 4.33566 3.38232 4.07539 3.34383 3.07797 3.15699 3.39324 3.53609 4.80769 3.29239 149 h - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 142 2.99214 5.06805 3.26268 2.74531 4.47846 3.57206 3.65342 3.86981 1.12103 3.36156 4.25702 3.16311 3.99796 2.80635 2.11223 3.00404 3.19554 3.55761 5.42835 4.23089 150 k - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 143 3.02382 5.15051 2.52384 0.91441 4.50717 3.32764 3.92196 3.97736 2.81286 3.58149 4.55225 2.98104 3.93620 3.13613 3.22992 2.99812 3.32879 3.65289 5.66334 4.38601 151 e - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 144 2.49167 5.21869 2.13891 1.38935 4.54510 3.23855 3.71342 3.98470 2.64038 3.55288 4.39217 2.73628 3.81159 2.87379 3.17028 2.74234 3.08340 3.59770 5.74876 4.31122 152 e - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 145 2.67924 5.36825 1.81597 1.42545 4.67130 3.22067 3.71949 4.14895 2.68617 3.67868 4.51726 2.69278 3.81366 2.87890 3.25116 2.76699 3.13943 3.73938 5.85528 4.37934 153 e - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 146 3.24708 4.60677 4.69416 4.13988 3.08947 4.47063 4.76500 1.92492 3.96672 0.95356 2.71915 4.43331 4.67883 4.15873 4.13317 3.81764 3.47493 2.15974 5.15578 4.04247 154 l - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.02889 3.95434 4.67668 0.61958 0.77255 0.50828 0.92013
+ 147 2.69781 4.29649 3.84369 3.29786 3.44437 3.73086 4.15124 2.24231 3.19336 2.10104 3.11890 3.63278 4.14347 3.51043 3.49251 3.03876 2.03846 1.78833 5.07714 3.86271 155 v - - -
+ 2.68618 4.42225 2.77519 2.73123 3.46354 2.40513 3.72494 3.29354 2.67741 2.69355 4.24690 2.90347 2.73739 3.18146 2.89801 2.37887 2.77519 2.98518 4.58477 3.61503
+ 0.18495 3.95434 1.89921 0.61958 0.77255 0.50828 0.92013
+ 148 1.44115 4.10304 3.22225 2.99375 4.15355 2.08176 4.10711 3.47540 3.09081 3.24183 4.11431 3.18864 3.61518 3.39097 3.39593 2.35434 2.65737 2.99565 5.50492 4.29375 156 a - - -
+ 2.68608 4.42226 2.77520 2.73124 3.46354 2.40513 3.72495 3.29355 2.67741 2.69355 4.24690 2.90347 2.73740 3.18147 2.89801 2.37887 2.77520 2.98519 4.58477 3.61504
+ 0.08120 2.55114 * 0.46726 0.98542 0.00000 *
+//
diff --git a/help/help.jhm b/help/help.jhm
index 732f01b..506b3f3 100755
--- a/help/help.jhm
+++ b/help/help.jhm
@@ -22,7 +22,7 @@
-
+
@@ -126,6 +126,7 @@
+
diff --git a/help/helpTOC.xml b/help/helpTOC.xml
index 20dd8db..71b7ef9 100755
--- a/help/helpTOC.xml
+++ b/help/helpTOC.xml
@@ -152,6 +152,7 @@
+
diff --git a/help/html/features/preferences.html b/help/html/features/preferences.html
index b29b66b..533af5c 100755
--- a/help/html/features/preferences.html
+++ b/help/html/features/preferences.html
@@ -62,8 +62,10 @@
sequence alignments and EPS files.
The "Editing"
- Preferences tab contains settings affecting the export of
- sequence alignments and EPS files.
+ Preferences tab contains settings affecting the behaviour of alignments as you edit them.
+
+ The "HMMER"
+ Preferences tab allows you to configure locally installed HMMER tools.
The "DAS
Settings" Preferences tab allows you to select which DAS
@@ -387,7 +389,13 @@
Sort with New Tree - When selected, any trees calculated or
loaded onto the alignment will automatically sort the alignment.
-
-
+
+ "HMMER" Preferences tab
+
+ If you have installed HMMER tools (available from hmmer.org),
+ then you should specify on this screen the location of the installation (the path to the folder
+ containing binary executable programs). Double-click in the input field to open a file browser.
+ When this path is configured, the HMMER menu will be
+ enabled in the Alignment window.