From 4ceefe1b4a5ddad4d56df36ec2b04f3f61c3a882 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Sun, 24 Mar 2024 18:59:37 +0000 Subject: [PATCH] Changed SPRINT shortcut so that you can use both the new syntax for this action and the old one --- regtest/adjmat/rt-graph-2/graph.md.reference | 4 +- regtest/adjmat/rt-graph-3/graph.md.reference | 8 +- regtest/adjmat/rt-graph/graph.md.reference | 16 +- regtest/clusters/rt-dfg2/dfs.ndx.reference | 2 +- regtest/clusters/rt-dfg2/dfs2.ndx.reference | 2 +- .../dimred/rt-mds/analysis.0.embed.reference | 200 +++++++++--------- regtest/dimred/rt-mds/embed.reference | 200 +++++++++--------- .../dimred/rt-mds2/analysis.0.embed.reference | 200 +++++++++--------- regtest/dimred/rt-mds2/embed.reference | 200 +++++++++--------- src/adjmat/AdjacencyMatrixBase.cpp | 7 +- src/adjmat/ContactMatrix.cpp | 6 +- src/adjmat/ContactMatrixShortcut.cpp | 138 ++++++++++++ src/adjmat/Sprint.cpp | 58 +++-- src/valtools/Concatenate.cpp | 4 +- 14 files changed, 589 insertions(+), 456 deletions(-) create mode 100644 src/adjmat/ContactMatrixShortcut.cpp diff --git a/regtest/adjmat/rt-graph-2/graph.md.reference b/regtest/adjmat/rt-graph-2/graph.md.reference index b85d8929a5..50998a2cba 100644 --- a/regtest/adjmat/rt-graph-2/graph.md.reference +++ b/regtest/adjmat/rt-graph-2/graph.md.reference @@ -1,8 +1,8 @@ flowchart BT -11(["label=#64;11 +12(["label=#64;12 BIASVALUE "]) -11 -- s --> s +12 -- s --> s subgraph subc1 [c1] subgraph subc1_mat [c1] c1(["label=c1 diff --git a/regtest/adjmat/rt-graph-3/graph.md.reference b/regtest/adjmat/rt-graph-3/graph.md.reference index 9e4b448584..ea4ef1608c 100644 --- a/regtest/adjmat/rt-graph-3/graph.md.reference +++ b/regtest/adjmat/rt-graph-3/graph.md.reference @@ -105,10 +105,10 @@ ff -- ff --> rr rr(["label=rr RESTRAINT "]) -ff -- ff --> 25 -rr -- rr.bias --> 25 -rr -- rr.force2 --> 25 -25("label=#64;25 +ff -- ff --> 28 +rr -- rr.bias --> 28 +rr -- rr.force2 --> 28 +28("label=#64;28 PRINT FILE=colvar ") diff --git a/regtest/adjmat/rt-graph/graph.md.reference b/regtest/adjmat/rt-graph/graph.md.reference index 1e9bb797bd..395be6ad99 100644 --- a/regtest/adjmat/rt-graph/graph.md.reference +++ b/regtest/adjmat/rt-graph/graph.md.reference @@ -24,9 +24,9 @@ s(["label=s SUM "]) end -c1 -- c1 --> 1 +c1 -- c1 --> 2 linkStyle 2 stroke:red,color:red; -1("label=#64;1 +2("label=#64;2 PRINT FILE=colvar ") @@ -37,9 +37,9 @@ c1 -- c1 --> cc linkStyle 3 stroke:red,color:red; ones -- ones --> cc linkStyle 4 stroke:blue,color:blue; -cc -- cc --> 5 +cc -- cc --> 6 linkStyle 5 stroke:blue,color:blue; -5("label=#64;5 +6("label=#64;6 PRINT FILE=coords ") @@ -47,12 +47,12 @@ cc -- cc --> mtc linkStyle 6 stroke:blue,color:blue; mtc -- mtc --> s linkStyle 7 stroke:blue,color:blue; -s -- s --> 10 -10("label=#64;10 +s -- s --> 11 +11("label=#64;11 PRINT FILE=fcolvar ") -s -- s --> 11 -11(["label=#64;11 +s -- s --> 12 +12(["label=#64;12 BIASVALUE "]) diff --git a/regtest/clusters/rt-dfg2/dfs.ndx.reference b/regtest/clusters/rt-dfg2/dfs.ndx.reference index e7a52dbe93..5538e72d37 100644 --- a/regtest/clusters/rt-dfg2/dfs.ndx.reference +++ b/regtest/clusters/rt-dfg2/dfs.ndx.reference @@ -1,2 +1,2 @@ -[ @38 step 0 ] +[ @40 step 0 ] 349 351 369 370 371 549 550 551 568 569 570 571 589 769 diff --git a/regtest/clusters/rt-dfg2/dfs2.ndx.reference b/regtest/clusters/rt-dfg2/dfs2.ndx.reference index e1ca05d85d..77aebff1bb 100644 --- a/regtest/clusters/rt-dfg2/dfs2.ndx.reference +++ b/regtest/clusters/rt-dfg2/dfs2.ndx.reference @@ -1,4 +1,4 @@ -[ @59 step 0 ] +[ @62 step 0 ] 86 87 88 89 90 105 106 107 108 109 110 111 125 126 127 128 129 130 131 147 149 306 307 308 326 328 1505 1683 1685 1687 1703 1704 1705 1706 1707 1723 1724 1725 1726 1727 1865 1883 1884 1885 1886 diff --git a/regtest/dimred/rt-mds/analysis.0.embed.reference b/regtest/dimred/rt-mds/analysis.0.embed.reference index 89ddb19573..2ab17ca0e7 100644 --- a/regtest/dimred/rt-mds/analysis.0.embed.reference +++ b/regtest/dimred/rt-mds/analysis.0.embed.reference @@ -1,598 +1,598 @@ -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0873 mds.coord-2=0.0013 mom.moment-2=0.7551 mom.moment-3=1.3322 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0535 mds.coord-2=0.0044 mom.moment-2=0.7434 mom.moment-3=1.3003 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0150 mds.coord-2=0.0044 mom.moment-2=0.7333 mom.moment-3=1.2632 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0136 mds.coord-2=0.0019 mom.moment-2=0.7283 mom.moment-3=1.2349 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0308 mds.coord-2=-0.0012 mom.moment-2=0.7268 mom.moment-3=1.2175 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0355 mds.coord-2=-0.0018 mom.moment-2=0.7262 mom.moment-3=1.2128 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0090 mds.coord-2=-0.0015 mom.moment-2=0.7327 mom.moment-3=1.2385 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0145 mds.coord-2=0.0004 mom.moment-2=0.7371 mom.moment-3=1.2616 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0191 mds.coord-2=0.0022 mom.moment-2=0.7366 mom.moment-3=1.2666 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0278 mds.coord-2=0.0015 mom.moment-2=0.7394 mom.moment-3=1.2748 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0091 mds.coord-2=-0.0004 mom.moment-2=0.7365 mom.moment-3=1.2562 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0359 mds.coord-2=-0.0012 mom.moment-2=0.7255 mom.moment-3=1.2126 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0540 mds.coord-2=0.0004 mom.moment-2=0.7193 mom.moment-3=1.1955 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0322 mds.coord-2=-0.0034 mom.moment-2=0.7286 mom.moment-3=1.2156 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0205 mds.coord-2=-0.0150 mom.moment-2=0.7429 mom.moment-3=1.2239 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0282 mds.coord-2=-0.0289 mom.moment-2=0.7542 mom.moment-3=1.2128 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0530 mds.coord-2=-0.0358 mom.moment-2=0.7544 mom.moment-3=1.1871 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0769 mds.coord-2=-0.0312 mom.moment-2=0.7438 mom.moment-3=1.1652 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0893 mds.coord-2=-0.0259 mom.moment-2=0.7355 mom.moment-3=1.1546 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0697 mds.coord-2=-0.0246 mom.moment-2=0.7393 mom.moment-3=1.1739 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0301 mds.coord-2=-0.0196 mom.moment-2=0.7448 mom.moment-3=1.2133 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0093 mds.coord-2=-0.0072 mom.moment-2=0.7430 mom.moment-3=1.2547 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0274 mds.coord-2=0.0009 mom.moment-2=0.7400 mom.moment-3=1.2742 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0301 mds.coord-2=0.0016 mom.moment-2=0.7400 mom.moment-3=1.2770 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0265 mds.coord-2=-0.0033 mom.moment-2=0.7438 mom.moment-3=1.2723 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0433 mds.coord-2=-0.0053 mom.moment-2=0.7501 mom.moment-3=1.2879 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0514 mds.coord-2=-0.0019 mom.moment-2=0.7489 mom.moment-3=1.2967 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0222 mds.coord-2=0.0031 mom.moment-2=0.7365 mom.moment-3=1.2698 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0129 mds.coord-2=0.0061 mom.moment-2=0.7245 mom.moment-3=1.2366 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0322 mds.coord-2=0.0084 mom.moment-2=0.7172 mom.moment-3=1.2186 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0355 mds.coord-2=0.0080 mom.moment-2=0.7168 mom.moment-3=1.2153 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0337 mds.coord-2=0.0067 mom.moment-2=0.7185 mom.moment-3=1.2168 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0308 mds.coord-2=0.0047 mom.moment-2=0.7211 mom.moment-3=1.2191 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0253 mds.coord-2=0.0016 mom.moment-2=0.7255 mom.moment-3=1.2235 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0132 mds.coord-2=-0.0021 mom.moment-2=0.7323 mom.moment-3=1.2343 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0040 mds.coord-2=-0.0031 mom.moment-2=0.7377 mom.moment-3=1.2506 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0107 mds.coord-2=0.0011 mom.moment-2=0.7354 mom.moment-3=1.2582 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0299 mds.coord-2=0.0060 mom.moment-2=0.7357 mom.moment-3=1.2780 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0540 mds.coord-2=0.0070 mom.moment-2=0.7410 mom.moment-3=1.3015 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0650 mds.coord-2=0.0039 mom.moment-2=0.7468 mom.moment-3=1.3114 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0415 mds.coord-2=0.0025 mom.moment-2=0.7421 mom.moment-3=1.2882 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0074 mds.coord-2=0.0033 mom.moment-2=0.7325 mom.moment-3=1.2555 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0185 mds.coord-2=0.0059 mom.moment-2=0.7232 mom.moment-3=1.2312 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0413 mds.coord-2=0.0073 mom.moment-2=0.7158 mom.moment-3=1.2096 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0548 mds.coord-2=0.0074 mom.moment-2=0.7123 mom.moment-3=1.1966 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0385 mds.coord-2=0.0041 mom.moment-2=0.7197 mom.moment-3=1.2114 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0383 mds.coord-2=-0.0006 mom.moment-2=0.7243 mom.moment-3=1.2104 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0584 mds.coord-2=-0.0008 mom.moment-2=0.7192 mom.moment-3=1.1910 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0584 mds.coord-2=0.0023 mom.moment-2=0.7162 mom.moment-3=1.1918 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0553 mds.coord-2=0.0090 mom.moment-2=0.7105 mom.moment-3=1.1965 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0772 mds.coord-2=0.0146 mom.moment-2=0.6995 mom.moment-3=1.1768 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0757 mds.coord-2=0.0157 mom.moment-2=0.6988 mom.moment-3=1.1785 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0644 mds.coord-2=0.0144 mom.moment-2=0.7030 mom.moment-3=1.1891 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0816 mds.coord-2=0.0141 mom.moment-2=0.6988 mom.moment-3=1.1724 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1045 mds.coord-2=0.0148 mom.moment-2=0.6922 mom.moment-3=1.1504 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0867 mds.coord-2=0.0111 mom.moment-2=0.7004 mom.moment-3=1.1667 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0365 mds.coord-2=0.0014 mom.moment-2=0.7228 mom.moment-3=1.2126 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0113 mds.coord-2=-0.0067 mom.moment-2=0.7431 mom.moment-3=1.2567 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0272 mds.coord-2=-0.0074 mom.moment-2=0.7479 mom.moment-3=1.2718 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0381 mds.coord-2=-0.0012 mom.moment-2=0.7448 mom.moment-3=1.2840 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0548 mds.coord-2=0.0021 mom.moment-2=0.7459 mom.moment-3=1.3010 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0470 mds.coord-2=0.0012 mom.moment-2=0.7447 mom.moment-3=1.2933 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0227 mds.coord-2=-0.0019 mom.moment-2=0.7414 mom.moment-3=1.2690 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0132 mds.coord-2=-0.0022 mom.moment-2=0.7392 mom.moment-3=1.2597 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0040 mds.coord-2=0.0004 mom.moment-2=0.7343 mom.moment-3=1.2515 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0045 mds.coord-2=0.0008 mom.moment-2=0.7317 mom.moment-3=1.2434 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0145 mds.coord-2=0.0006 mom.moment-2=0.7293 mom.moment-3=1.2337 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0116 mds.coord-2=0.0025 mom.moment-2=0.7282 mom.moment-3=1.2370 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0031 mds.coord-2=0.0044 mom.moment-2=0.7286 mom.moment-3=1.2457 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0148 mds.coord-2=0.0086 mom.moment-2=0.7216 mom.moment-3=1.2355 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0318 mds.coord-2=0.0109 mom.moment-2=0.7149 mom.moment-3=1.2196 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0166 mds.coord-2=0.0078 mom.moment-2=0.7218 mom.moment-3=1.2336 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0154 mds.coord-2=0.0036 mom.moment-2=0.7342 mom.moment-3=1.2633 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0451 mds.coord-2=0.0018 mom.moment-2=0.7437 mom.moment-3=1.2915 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0364 mds.coord-2=0.0021 mom.moment-2=0.7411 mom.moment-3=1.2832 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0125 mds.coord-2=0.0036 mom.moment-2=0.7335 mom.moment-3=1.2606 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0330 mds.coord-2=0.0045 mom.moment-2=0.7379 mom.moment-3=1.2806 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0605 mds.coord-2=0.0048 mom.moment-2=0.7448 mom.moment-3=1.3072 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0417 mds.coord-2=0.0041 mom.moment-2=0.7406 mom.moment-3=1.2889 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0115 mds.coord-2=0.0011 mom.moment-2=0.7356 mom.moment-3=1.2590 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0257 mds.coord-2=-0.0018 mom.moment-2=0.7421 mom.moment-3=1.2719 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0451 mds.coord-2=-0.0029 mom.moment-2=0.7483 mom.moment-3=1.2904 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0387 mds.coord-2=-0.0032 mom.moment-2=0.7469 mom.moment-3=1.2841 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0254 mds.coord-2=-0.0017 mom.moment-2=0.7420 mom.moment-3=1.2716 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0311 mds.coord-2=-0.0001 mom.moment-2=0.7418 mom.moment-3=1.2775 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0448 mds.coord-2=0.0006 mom.moment-2=0.7448 mom.moment-3=1.2909 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0499 mds.coord-2=0.0020 mom.moment-2=0.7448 mom.moment-3=1.2962 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0543 mds.coord-2=0.0037 mom.moment-2=0.7443 mom.moment-3=1.3009 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0486 mds.coord-2=0.0054 mom.moment-2=0.7412 mom.moment-3=1.2959 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0459 mds.coord-2=0.0051 mom.moment-2=0.7407 mom.moment-3=1.2932 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0715 mds.coord-2=-0.0001 mom.moment-2=0.7524 mom.moment-3=1.3166 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0764 mds.coord-2=-0.0063 mom.moment-2=0.7596 mom.moment-3=1.3196 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0603 mds.coord-2=-0.0119 mom.moment-2=0.7609 mom.moment-3=1.3027 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0378 mds.coord-2=-0.0153 mom.moment-2=0.7583 mom.moment-3=1.2800 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0214 mds.coord-2=-0.0124 mom.moment-2=0.7512 mom.moment-3=1.2649 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0063 mds.coord-2=-0.0091 mom.moment-2=0.7441 mom.moment-3=1.2513 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0095 mds.coord-2=-0.0016 mom.moment-2=0.7327 mom.moment-3=1.2380 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0259 mds.coord-2=0.0036 mom.moment-2=0.7234 mom.moment-3=1.2235 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0234 mds.coord-2=0.0061 mom.moment-2=0.7217 mom.moment-3=1.2265 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 diff --git a/regtest/dimred/rt-mds/embed.reference b/regtest/dimred/rt-mds/embed.reference index 33beb79c30..ac6a2e894c 100644 --- a/regtest/dimred/rt-mds/embed.reference +++ b/regtest/dimred/rt-mds/embed.reference @@ -1,598 +1,598 @@ -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0594 mds.coord-2=0.0053 mom.moment-2=0.7340 mom.moment-3=1.2672 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0683 mds.coord-2=0.0034 mom.moment-2=0.7371 mom.moment-3=1.2758 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0705 mds.coord-2=0.0006 mom.moment-2=0.7401 mom.moment-3=1.2777 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0729 mds.coord-2=-0.0019 mom.moment-2=0.7428 mom.moment-3=1.2796 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0874 mds.coord-2=-0.0069 mom.moment-2=0.7497 mom.moment-3=1.2934 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0961 mds.coord-2=-0.0095 mom.moment-2=0.7533 mom.moment-3=1.3018 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0867 mds.coord-2=-0.0062 mom.moment-2=0.7489 mom.moment-3=1.2928 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0719 mds.coord-2=-0.0008 mom.moment-2=0.7417 mom.moment-3=1.2788 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0575 mds.coord-2=0.0031 mom.moment-2=0.7360 mom.moment-3=1.2651 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0552 mds.coord-2=0.0034 mom.moment-2=0.7354 mom.moment-3=1.2628 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0682 mds.coord-2=-0.0002 mom.moment-2=0.7405 mom.moment-3=1.2753 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0781 mds.coord-2=-0.0024 mom.moment-2=0.7440 mom.moment-3=1.2847 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0785 mds.coord-2=-0.0025 mom.moment-2=0.7441 mom.moment-3=1.2852 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0763 mds.coord-2=-0.0027 mom.moment-2=0.7441 mom.moment-3=1.2829 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0755 mds.coord-2=-0.0041 mom.moment-2=0.7454 mom.moment-3=1.2820 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0792 mds.coord-2=-0.0069 mom.moment-2=0.7486 mom.moment-3=1.2853 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0778 mds.coord-2=-0.0062 mom.moment-2=0.7477 mom.moment-3=1.2840 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0727 mds.coord-2=-0.0025 mom.moment-2=0.7434 mom.moment-3=1.2795 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0726 mds.coord-2=0.0014 mom.moment-2=0.7396 mom.moment-3=1.2798 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0756 mds.coord-2=0.0030 mom.moment-2=0.7384 mom.moment-3=1.2830 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0821 mds.coord-2=0.0017 mom.moment-2=0.7405 mom.moment-3=1.2893 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0816 mds.coord-2=0.0001 mom.moment-2=0.7420 mom.moment-3=1.2886 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0774 mds.coord-2=0.0008 mom.moment-2=0.7407 mom.moment-3=1.2845 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0766 mds.coord-2=0.0008 mom.moment-2=0.7407 mom.moment-3=1.2837 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0838 mds.coord-2=-0.0005 mom.moment-2=0.7429 mom.moment-3=1.2906 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0931 mds.coord-2=-0.0016 mom.moment-2=0.7452 mom.moment-3=1.2997 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0936 mds.coord-2=-0.0010 mom.moment-2=0.7446 mom.moment-3=1.3004 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0923 mds.coord-2=-0.0009 mom.moment-2=0.7443 mom.moment-3=1.2990 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0906 mds.coord-2=-0.0008 mom.moment-2=0.7440 mom.moment-3=1.2974 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0706 mds.coord-2=0.0025 mom.moment-2=0.7382 mom.moment-3=1.2780 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0664 mds.coord-2=0.0050 mom.moment-2=0.7352 mom.moment-3=1.2741 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0901 mds.coord-2=0.0019 mom.moment-2=0.7412 mom.moment-3=1.2972 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.1059 mds.coord-2=-0.0015 mom.moment-2=0.7467 mom.moment-3=1.3125 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0917 mds.coord-2=0.0006 mom.moment-2=0.7428 mom.moment-3=1.2986 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0876 mds.coord-2=0.0021 mom.moment-2=0.7407 mom.moment-3=1.2948 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.1008 mds.coord-2=-0.0001 mom.moment-2=0.7446 mom.moment-3=1.3076 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0955 mds.coord-2=-0.0014 mom.moment-2=0.7452 mom.moment-3=1.3022 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0858 mds.coord-2=-0.0018 mom.moment-2=0.7444 mom.moment-3=1.2925 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0894 mds.coord-2=-0.0005 mom.moment-2=0.7436 mom.moment-3=1.2963 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0922 mds.coord-2=0.0014 mom.moment-2=0.7420 mom.moment-3=1.2992 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0917 mds.coord-2=0.0010 mom.moment-2=0.7423 mom.moment-3=1.2987 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0925 mds.coord-2=-0.0043 mom.moment-2=0.7477 mom.moment-3=1.2989 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0967 mds.coord-2=-0.0102 mom.moment-2=0.7541 mom.moment-3=1.3023 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.1073 mds.coord-2=-0.0096 mom.moment-2=0.7548 mom.moment-3=1.3129 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.1065 mds.coord-2=-0.0047 mom.moment-2=0.7499 mom.moment-3=1.3126 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0935 mds.coord-2=-0.0003 mom.moment-2=0.7439 mom.moment-3=1.3003 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0668 mds.coord-2=0.0049 mom.moment-2=0.7353 mom.moment-3=1.2745 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0411 mds.coord-2=0.0087 mom.moment-2=0.7284 mom.moment-3=1.2494 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0264 mds.coord-2=0.0110 mom.moment-2=0.7242 mom.moment-3=1.2352 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0254 mds.coord-2=0.0125 mom.moment-2=0.7226 mom.moment-3=1.2344 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0503 mds.coord-2=0.0085 mom.moment-2=0.7297 mom.moment-3=1.2586 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0855 mds.coord-2=0.0007 mom.moment-2=0.7419 mom.moment-3=1.2925 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0975 mds.coord-2=-0.0028 mom.moment-2=0.7469 mom.moment-3=1.3039 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0983 mds.coord-2=-0.0035 mom.moment-2=0.7477 mom.moment-3=1.3047 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0997 mds.coord-2=-0.0044 mom.moment-2=0.7487 mom.moment-3=1.3059 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0877 mds.coord-2=-0.0021 mom.moment-2=0.7449 mom.moment-3=1.2944 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0501 mds.coord-2=0.0053 mom.moment-2=0.7328 mom.moment-3=1.2580 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0104 mds.coord-2=0.0140 mom.moment-2=0.7192 mom.moment-3=1.2197 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0199 mds.coord-2=0.0221 mom.moment-2=0.7074 mom.moment-3=1.1907 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0416 mds.coord-2=0.0277 mom.moment-2=0.6990 mom.moment-3=1.1698 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0688 mds.coord-2=0.0338 mom.moment-2=0.6895 mom.moment-3=1.1436 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0858 mds.coord-2=0.0354 mom.moment-2=0.6858 mom.moment-3=1.1269 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0897 mds.coord-2=0.0313 mom.moment-2=0.6894 mom.moment-3=1.1226 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0920 mds.coord-2=0.0254 mom.moment-2=0.6950 mom.moment-3=1.1195 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1168 mds.coord-2=0.0227 mom.moment-2=0.6945 mom.moment-3=1.0946 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1447 mds.coord-2=0.0227 mom.moment-2=0.6910 mom.moment-3=1.0669 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1636 mds.coord-2=0.0221 mom.moment-2=0.6892 mom.moment-3=1.0481 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1461 mds.coord-2=0.0182 mom.moment-2=0.6953 mom.moment-3=1.0650 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1212 mds.coord-2=0.0139 mom.moment-2=0.7027 mom.moment-3=1.0891 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0775 mds.coord-2=0.0056 mom.moment-2=0.7164 mom.moment-3=1.1314 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0008 mds.coord-2=-0.0041 mom.moment-2=0.7358 mom.moment-3=1.2063 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0469 mds.coord-2=-0.0038 mom.moment-2=0.7415 mom.moment-3=1.2537 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0771 mds.coord-2=-0.0004 mom.moment-2=0.7419 mom.moment-3=1.2840 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0917 mds.coord-2=0.0005 mom.moment-2=0.7428 mom.moment-3=1.2986 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=0.0656 mds.coord-2=0.0042 mom.moment-2=0.7359 mom.moment-3=1.2732 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0034 mds.coord-2=0.0115 mom.moment-2=0.7200 mom.moment-3=1.2057 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0901 mds.coord-2=0.0141 mom.moment-2=0.7064 mom.moment-3=1.1200 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1784 mds.coord-2=0.0069 mom.moment-2=0.7024 mom.moment-3=1.0315 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.2253 mds.coord-2=-0.0077 mom.moment-2=0.7109 mom.moment-3=0.9832 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.2372 mds.coord-2=-0.0248 mom.moment-2=0.7264 mom.moment-3=0.9692 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.2415 mds.coord-2=-0.0448 mom.moment-2=0.7456 mom.moment-3=0.9624 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.2562 mds.coord-2=-0.0539 mom.moment-2=0.7529 mom.moment-3=0.9466 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.2901 mds.coord-2=-0.0433 mom.moment-2=0.7381 mom.moment-3=0.9144 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.3173 mds.coord-2=-0.0215 mom.moment-2=0.7130 mom.moment-3=0.8902 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.3117 mds.coord-2=0.0096 mom.moment-2=0.6829 mom.moment-3=0.8996 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.2787 mds.coord-2=0.0317 mom.moment-2=0.6651 mom.moment-3=0.9352 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.2319 mds.coord-2=0.0372 mom.moment-2=0.6656 mom.moment-3=0.9823 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1897 mds.coord-2=0.0305 mom.moment-2=0.6776 mom.moment-3=1.0233 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1592 mds.coord-2=0.0142 mom.moment-2=0.6975 mom.moment-3=1.0515 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.1211 mds.coord-2=-0.0049 mom.moment-2=0.7213 mom.moment-3=1.0868 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0960 mds.coord-2=-0.0150 mom.moment-2=0.7345 mom.moment-3=1.1105 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0842 mds.coord-2=-0.0162 mom.moment-2=0.7372 mom.moment-3=1.1221 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0813 mds.coord-2=-0.0187 mom.moment-2=0.7401 mom.moment-3=1.1246 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0823 mds.coord-2=-0.0193 mom.moment-2=0.7406 mom.moment-3=1.1235 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0773 mds.coord-2=-0.0179 mom.moment-2=0.7398 mom.moment-3=1.1287 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0621 mds.coord-2=-0.0202 mom.moment-2=0.7440 mom.moment-3=1.1435 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0449 mds.coord-2=-0.0215 mom.moment-2=0.7475 mom.moment-3=1.1604 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0269 mds.coord-2=-0.0307 mom.moment-2=0.7589 mom.moment-3=1.1770 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 REMARK mds.coord-1=-0.0075 mds.coord-2=-0.0368 mom.moment-2=0.7673 mom.moment-3=1.1955 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 diff --git a/regtest/dimred/rt-mds2/analysis.0.embed.reference b/regtest/dimred/rt-mds2/analysis.0.embed.reference index 45ceb570f7..ab3d5773a6 100644 --- a/regtest/dimred/rt-mds2/analysis.0.embed.reference +++ b/regtest/dimred/rt-mds2/analysis.0.embed.reference @@ -1,4 +1,4 @@ -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -11,7 +11,7 @@ ATOM 5 X RES 4 6.764 -0.489 0.000 1.00 1.00 ATOM 6 X RES 5 6.388 -2.492 0.000 1.00 1.00 ATOM 7 X RES 6 5.997 -1.321 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -24,7 +24,7 @@ ATOM 5 X RES 4 6.781 -0.470 0.000 1.00 1.00 ATOM 6 X RES 5 6.365 -2.502 0.000 1.00 1.00 ATOM 7 X RES 6 6.003 -1.309 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -37,7 +37,7 @@ ATOM 5 X RES 4 6.788 -0.457 0.000 1.00 1.00 ATOM 6 X RES 5 6.339 -2.494 0.000 1.00 1.00 ATOM 7 X RES 6 6.019 -1.305 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -50,7 +50,7 @@ ATOM 5 X RES 4 6.782 -0.444 0.000 1.00 1.00 ATOM 6 X RES 5 6.332 -2.480 0.000 1.00 1.00 ATOM 7 X RES 6 6.041 -1.314 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -63,7 +63,7 @@ ATOM 5 X RES 4 6.781 -0.446 0.000 1.00 1.00 ATOM 6 X RES 5 6.340 -2.459 0.000 1.00 1.00 ATOM 7 X RES 6 6.051 -1.323 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -76,7 +76,7 @@ ATOM 5 X RES 4 6.774 -0.448 0.000 1.00 1.00 ATOM 6 X RES 5 6.355 -2.427 0.000 1.00 1.00 ATOM 7 X RES 6 6.042 -1.333 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -89,7 +89,7 @@ ATOM 5 X RES 4 6.768 -0.446 0.000 1.00 1.00 ATOM 6 X RES 5 6.367 -2.386 0.000 1.00 1.00 ATOM 7 X RES 6 6.009 -1.337 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -102,7 +102,7 @@ ATOM 5 X RES 4 6.759 -0.444 0.000 1.00 1.00 ATOM 6 X RES 5 6.387 -2.357 0.000 1.00 1.00 ATOM 7 X RES 6 5.967 -1.332 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -115,7 +115,7 @@ ATOM 5 X RES 4 6.743 -0.454 0.000 1.00 1.00 ATOM 6 X RES 5 6.410 -2.335 0.000 1.00 1.00 ATOM 7 X RES 6 5.925 -1.313 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -128,7 +128,7 @@ ATOM 5 X RES 4 6.722 -0.464 0.000 1.00 1.00 ATOM 6 X RES 5 6.423 -2.332 0.000 1.00 1.00 ATOM 7 X RES 6 5.895 -1.291 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -141,7 +141,7 @@ ATOM 5 X RES 4 6.697 -0.475 0.000 1.00 1.00 ATOM 6 X RES 5 6.428 -2.333 0.000 1.00 1.00 ATOM 7 X RES 6 5.882 -1.275 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -154,7 +154,7 @@ ATOM 5 X RES 4 6.667 -0.482 0.000 1.00 1.00 ATOM 6 X RES 5 6.423 -2.328 0.000 1.00 1.00 ATOM 7 X RES 6 5.878 -1.265 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -167,7 +167,7 @@ ATOM 5 X RES 4 6.631 -0.473 0.000 1.00 1.00 ATOM 6 X RES 5 6.404 -2.308 0.000 1.00 1.00 ATOM 7 X RES 6 5.883 -1.268 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -180,7 +180,7 @@ ATOM 5 X RES 4 6.598 -0.448 0.000 1.00 1.00 ATOM 6 X RES 5 6.378 -2.286 0.000 1.00 1.00 ATOM 7 X RES 6 5.900 -1.288 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -193,7 +193,7 @@ ATOM 5 X RES 4 6.578 -0.423 0.000 1.00 1.00 ATOM 6 X RES 5 6.356 -2.272 0.000 1.00 1.00 ATOM 7 X RES 6 5.925 -1.301 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -206,7 +206,7 @@ ATOM 5 X RES 4 6.562 -0.397 0.000 1.00 1.00 ATOM 6 X RES 5 6.345 -2.272 0.000 1.00 1.00 ATOM 7 X RES 6 5.956 -1.311 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -219,7 +219,7 @@ ATOM 5 X RES 4 6.551 -0.365 0.000 1.00 1.00 ATOM 6 X RES 5 6.342 -2.299 0.000 1.00 1.00 ATOM 7 X RES 6 5.986 -1.309 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -232,7 +232,7 @@ ATOM 5 X RES 4 6.554 -0.335 0.000 1.00 1.00 ATOM 6 X RES 5 6.348 -2.342 0.000 1.00 1.00 ATOM 7 X RES 6 5.999 -1.287 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -245,7 +245,7 @@ ATOM 5 X RES 4 6.581 -0.308 0.000 1.00 1.00 ATOM 6 X RES 5 6.355 -2.373 0.000 1.00 1.00 ATOM 7 X RES 6 6.001 -1.261 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -258,7 +258,7 @@ ATOM 5 X RES 4 6.611 -0.294 0.000 1.00 1.00 ATOM 6 X RES 5 6.373 -2.385 0.000 1.00 1.00 ATOM 7 X RES 6 6.008 -1.239 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -271,7 +271,7 @@ ATOM 5 X RES 4 6.628 -0.295 0.000 1.00 1.00 ATOM 6 X RES 5 6.396 -2.382 0.000 1.00 1.00 ATOM 7 X RES 6 6.023 -1.226 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -284,7 +284,7 @@ ATOM 5 X RES 4 6.622 -0.308 0.000 1.00 1.00 ATOM 6 X RES 5 6.420 -2.361 0.000 1.00 1.00 ATOM 7 X RES 6 6.044 -1.218 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -297,7 +297,7 @@ ATOM 5 X RES 4 6.611 -0.315 0.000 1.00 1.00 ATOM 6 X RES 5 6.444 -2.329 0.000 1.00 1.00 ATOM 7 X RES 6 6.073 -1.219 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -310,7 +310,7 @@ ATOM 5 X RES 4 6.616 -0.308 0.000 1.00 1.00 ATOM 6 X RES 5 6.473 -2.288 0.000 1.00 1.00 ATOM 7 X RES 6 6.097 -1.241 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -323,7 +323,7 @@ ATOM 5 X RES 4 6.635 -0.293 0.000 1.00 1.00 ATOM 6 X RES 5 6.504 -2.240 0.000 1.00 1.00 ATOM 7 X RES 6 6.113 -1.278 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -336,7 +336,7 @@ ATOM 5 X RES 4 6.668 -0.278 0.000 1.00 1.00 ATOM 6 X RES 5 6.543 -2.219 0.000 1.00 1.00 ATOM 7 X RES 6 6.103 -1.291 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -349,7 +349,7 @@ ATOM 5 X RES 4 6.707 -0.265 0.000 1.00 1.00 ATOM 6 X RES 5 6.584 -2.236 0.000 1.00 1.00 ATOM 7 X RES 6 6.076 -1.274 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -362,7 +362,7 @@ ATOM 5 X RES 4 6.746 -0.263 0.000 1.00 1.00 ATOM 6 X RES 5 6.605 -2.256 0.000 1.00 1.00 ATOM 7 X RES 6 6.043 -1.247 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -375,7 +375,7 @@ ATOM 5 X RES 4 6.780 -0.256 0.000 1.00 1.00 ATOM 6 X RES 5 6.615 -2.268 0.000 1.00 1.00 ATOM 7 X RES 6 6.023 -1.218 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -388,7 +388,7 @@ ATOM 5 X RES 4 6.806 -0.243 0.000 1.00 1.00 ATOM 6 X RES 5 6.623 -2.266 0.000 1.00 1.00 ATOM 7 X RES 6 6.019 -1.188 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -401,7 +401,7 @@ ATOM 5 X RES 4 6.818 -0.229 0.000 1.00 1.00 ATOM 6 X RES 5 6.634 -2.255 0.000 1.00 1.00 ATOM 7 X RES 6 6.021 -1.159 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -414,7 +414,7 @@ ATOM 5 X RES 4 6.828 -0.212 0.000 1.00 1.00 ATOM 6 X RES 5 6.640 -2.232 0.000 1.00 1.00 ATOM 7 X RES 6 6.030 -1.134 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -427,7 +427,7 @@ ATOM 5 X RES 4 6.834 -0.200 0.000 1.00 1.00 ATOM 6 X RES 5 6.648 -2.209 0.000 1.00 1.00 ATOM 7 X RES 6 6.050 -1.105 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -440,7 +440,7 @@ ATOM 5 X RES 4 6.838 -0.191 0.000 1.00 1.00 ATOM 6 X RES 5 6.656 -2.191 0.000 1.00 1.00 ATOM 7 X RES 6 6.082 -1.074 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -453,7 +453,7 @@ ATOM 5 X RES 4 6.837 -0.190 0.000 1.00 1.00 ATOM 6 X RES 5 6.666 -2.179 0.000 1.00 1.00 ATOM 7 X RES 6 6.118 -1.055 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -466,7 +466,7 @@ ATOM 5 X RES 4 6.833 -0.192 0.000 1.00 1.00 ATOM 6 X RES 5 6.667 -2.163 0.000 1.00 1.00 ATOM 7 X RES 6 6.152 -1.049 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -479,7 +479,7 @@ ATOM 5 X RES 4 6.827 -0.199 0.000 1.00 1.00 ATOM 6 X RES 5 6.662 -2.144 0.000 1.00 1.00 ATOM 7 X RES 6 6.177 -1.059 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -492,7 +492,7 @@ ATOM 5 X RES 4 6.825 -0.190 0.000 1.00 1.00 ATOM 6 X RES 5 6.655 -2.123 0.000 1.00 1.00 ATOM 7 X RES 6 6.177 -1.073 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -505,7 +505,7 @@ ATOM 5 X RES 4 6.821 -0.165 0.000 1.00 1.00 ATOM 6 X RES 5 6.644 -2.106 0.000 1.00 1.00 ATOM 7 X RES 6 6.163 -1.087 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -518,7 +518,7 @@ ATOM 5 X RES 4 6.797 -0.138 0.000 1.00 1.00 ATOM 6 X RES 5 6.618 -2.086 0.000 1.00 1.00 ATOM 7 X RES 6 6.141 -1.097 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -531,7 +531,7 @@ ATOM 5 X RES 4 6.775 -0.132 0.000 1.00 1.00 ATOM 6 X RES 5 6.593 -2.066 0.000 1.00 1.00 ATOM 7 X RES 6 6.117 -1.094 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -544,7 +544,7 @@ ATOM 5 X RES 4 6.755 -0.131 0.000 1.00 1.00 ATOM 6 X RES 5 6.577 -2.051 0.000 1.00 1.00 ATOM 7 X RES 6 6.091 -1.082 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -557,7 +557,7 @@ ATOM 5 X RES 4 6.732 -0.139 0.000 1.00 1.00 ATOM 6 X RES 5 6.570 -2.039 0.000 1.00 1.00 ATOM 7 X RES 6 6.074 -1.068 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -570,7 +570,7 @@ ATOM 5 X RES 4 6.710 -0.150 0.000 1.00 1.00 ATOM 6 X RES 5 6.574 -2.025 0.000 1.00 1.00 ATOM 7 X RES 6 6.064 -1.048 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -583,7 +583,7 @@ ATOM 5 X RES 4 6.687 -0.146 0.000 1.00 1.00 ATOM 6 X RES 5 6.590 -2.008 0.000 1.00 1.00 ATOM 7 X RES 6 6.047 -1.030 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -596,7 +596,7 @@ ATOM 5 X RES 4 6.667 -0.135 0.000 1.00 1.00 ATOM 6 X RES 5 6.615 -1.993 0.000 1.00 1.00 ATOM 7 X RES 6 6.031 -1.013 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -609,7 +609,7 @@ ATOM 5 X RES 4 6.653 -0.125 0.000 1.00 1.00 ATOM 6 X RES 5 6.639 -1.975 0.000 1.00 1.00 ATOM 7 X RES 6 6.006 -1.009 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -622,7 +622,7 @@ ATOM 5 X RES 4 6.641 -0.120 0.000 1.00 1.00 ATOM 6 X RES 5 6.642 -1.961 0.000 1.00 1.00 ATOM 7 X RES 6 5.976 -1.021 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -635,7 +635,7 @@ ATOM 5 X RES 4 6.628 -0.128 0.000 1.00 1.00 ATOM 6 X RES 5 6.616 -1.954 0.000 1.00 1.00 ATOM 7 X RES 6 5.958 -1.030 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -648,7 +648,7 @@ ATOM 5 X RES 4 6.619 -0.140 0.000 1.00 1.00 ATOM 6 X RES 5 6.577 -1.951 0.000 1.00 1.00 ATOM 7 X RES 6 5.952 -1.035 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -661,7 +661,7 @@ ATOM 5 X RES 4 6.617 -0.149 0.000 1.00 1.00 ATOM 6 X RES 5 6.544 -1.955 0.000 1.00 1.00 ATOM 7 X RES 6 5.941 -1.033 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -674,7 +674,7 @@ ATOM 5 X RES 4 6.606 -0.146 0.000 1.00 1.00 ATOM 6 X RES 5 6.519 -1.963 0.000 1.00 1.00 ATOM 7 X RES 6 5.931 -1.028 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -687,7 +687,7 @@ ATOM 5 X RES 4 6.595 -0.133 0.000 1.00 1.00 ATOM 6 X RES 5 6.504 -1.967 0.000 1.00 1.00 ATOM 7 X RES 6 5.926 -1.018 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -700,7 +700,7 @@ ATOM 5 X RES 4 6.593 -0.108 0.000 1.00 1.00 ATOM 6 X RES 5 6.503 -1.971 0.000 1.00 1.00 ATOM 7 X RES 6 5.928 -1.008 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -713,7 +713,7 @@ ATOM 5 X RES 4 6.611 -0.091 0.000 1.00 1.00 ATOM 6 X RES 5 6.505 -1.994 0.000 1.00 1.00 ATOM 7 X RES 6 5.935 -0.993 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -726,7 +726,7 @@ ATOM 5 X RES 4 6.641 -0.087 0.000 1.00 1.00 ATOM 6 X RES 5 6.506 -2.029 0.000 1.00 1.00 ATOM 7 X RES 6 5.956 -0.977 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -739,7 +739,7 @@ ATOM 5 X RES 4 6.671 -0.091 0.000 1.00 1.00 ATOM 6 X RES 5 6.506 -2.066 0.000 1.00 1.00 ATOM 7 X RES 6 5.981 -0.967 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -752,7 +752,7 @@ ATOM 5 X RES 4 6.698 -0.098 0.000 1.00 1.00 ATOM 6 X RES 5 6.516 -2.097 0.000 1.00 1.00 ATOM 7 X RES 6 6.011 -0.965 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -765,7 +765,7 @@ ATOM 5 X RES 4 6.706 -0.103 0.000 1.00 1.00 ATOM 6 X RES 5 6.535 -2.122 0.000 1.00 1.00 ATOM 7 X RES 6 6.045 -0.964 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -778,7 +778,7 @@ ATOM 5 X RES 4 6.696 -0.097 0.000 1.00 1.00 ATOM 6 X RES 5 6.564 -2.131 0.000 1.00 1.00 ATOM 7 X RES 6 6.076 -0.969 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -791,7 +791,7 @@ ATOM 5 X RES 4 6.698 -0.075 0.000 1.00 1.00 ATOM 6 X RES 5 6.603 -2.128 0.000 1.00 1.00 ATOM 7 X RES 6 6.093 -0.991 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -804,7 +804,7 @@ ATOM 5 X RES 4 6.707 -0.048 0.000 1.00 1.00 ATOM 6 X RES 5 6.630 -2.114 0.000 1.00 1.00 ATOM 7 X RES 6 6.101 -1.022 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -817,7 +817,7 @@ ATOM 5 X RES 4 6.715 -0.033 0.000 1.00 1.00 ATOM 6 X RES 5 6.638 -2.088 0.000 1.00 1.00 ATOM 7 X RES 6 6.098 -1.047 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -830,7 +830,7 @@ ATOM 5 X RES 4 6.726 -0.029 0.000 1.00 1.00 ATOM 6 X RES 5 6.613 -2.063 0.000 1.00 1.00 ATOM 7 X RES 6 6.095 -1.071 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -843,7 +843,7 @@ ATOM 5 X RES 4 6.738 -0.041 0.000 1.00 1.00 ATOM 6 X RES 5 6.568 -2.038 0.000 1.00 1.00 ATOM 7 X RES 6 6.091 -1.080 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -856,7 +856,7 @@ ATOM 5 X RES 4 6.747 -0.063 0.000 1.00 1.00 ATOM 6 X RES 5 6.529 -2.023 0.000 1.00 1.00 ATOM 7 X RES 6 6.073 -1.068 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -869,7 +869,7 @@ ATOM 5 X RES 4 6.738 -0.080 0.000 1.00 1.00 ATOM 6 X RES 5 6.501 -2.023 0.000 1.00 1.00 ATOM 7 X RES 6 6.045 -1.041 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -882,7 +882,7 @@ ATOM 5 X RES 4 6.721 -0.091 0.000 1.00 1.00 ATOM 6 X RES 5 6.479 -2.032 0.000 1.00 1.00 ATOM 7 X RES 6 6.019 -1.001 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -895,7 +895,7 @@ ATOM 5 X RES 4 6.708 -0.095 0.000 1.00 1.00 ATOM 6 X RES 5 6.454 -2.035 0.000 1.00 1.00 ATOM 7 X RES 6 6.006 -0.961 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -908,7 +908,7 @@ ATOM 5 X RES 4 6.690 -0.087 0.000 1.00 1.00 ATOM 6 X RES 5 6.437 -2.039 0.000 1.00 1.00 ATOM 7 X RES 6 5.998 -0.927 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -921,7 +921,7 @@ ATOM 5 X RES 4 6.677 -0.080 0.000 1.00 1.00 ATOM 6 X RES 5 6.436 -2.042 0.000 1.00 1.00 ATOM 7 X RES 6 5.990 -0.910 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -934,7 +934,7 @@ ATOM 5 X RES 4 6.673 -0.067 0.000 1.00 1.00 ATOM 6 X RES 5 6.441 -2.037 0.000 1.00 1.00 ATOM 7 X RES 6 5.988 -0.899 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -947,7 +947,7 @@ ATOM 5 X RES 4 6.678 -0.051 0.000 1.00 1.00 ATOM 6 X RES 5 6.439 -2.018 0.000 1.00 1.00 ATOM 7 X RES 6 5.994 -0.898 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -960,7 +960,7 @@ ATOM 5 X RES 4 6.683 -0.029 0.000 1.00 1.00 ATOM 6 X RES 5 6.441 -1.981 0.000 1.00 1.00 ATOM 7 X RES 6 6.009 -0.907 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -973,7 +973,7 @@ ATOM 5 X RES 4 6.689 -0.006 0.000 1.00 1.00 ATOM 6 X RES 5 6.436 -1.939 0.000 1.00 1.00 ATOM 7 X RES 6 6.029 -0.918 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -986,7 +986,7 @@ ATOM 5 X RES 4 6.699 0.013 0.000 1.00 1.00 ATOM 6 X RES 5 6.424 -1.904 0.000 1.00 1.00 ATOM 7 X RES 6 6.043 -0.923 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -999,7 +999,7 @@ ATOM 5 X RES 4 6.707 0.033 0.000 1.00 1.00 ATOM 6 X RES 5 6.409 -1.886 0.000 1.00 1.00 ATOM 7 X RES 6 6.027 -0.900 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1012,7 +1012,7 @@ ATOM 5 X RES 4 6.710 0.045 0.000 1.00 1.00 ATOM 6 X RES 5 6.398 -1.885 0.000 1.00 1.00 ATOM 7 X RES 6 5.989 -0.859 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1025,7 +1025,7 @@ ATOM 5 X RES 4 6.720 0.053 0.000 1.00 1.00 ATOM 6 X RES 5 6.385 -1.885 0.000 1.00 1.00 ATOM 7 X RES 6 5.955 -0.808 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1038,7 +1038,7 @@ ATOM 5 X RES 4 6.746 0.059 0.000 1.00 1.00 ATOM 6 X RES 5 6.380 -1.872 0.000 1.00 1.00 ATOM 7 X RES 6 5.938 -0.752 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1051,7 +1051,7 @@ ATOM 5 X RES 4 6.772 0.057 0.000 1.00 1.00 ATOM 6 X RES 5 6.381 -1.848 0.000 1.00 1.00 ATOM 7 X RES 6 5.936 -0.697 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1064,7 +1064,7 @@ ATOM 5 X RES 4 6.792 0.060 0.000 1.00 1.00 ATOM 6 X RES 5 6.377 -1.826 0.000 1.00 1.00 ATOM 7 X RES 6 5.939 -0.653 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1077,7 +1077,7 @@ ATOM 5 X RES 4 6.805 0.060 0.000 1.00 1.00 ATOM 6 X RES 5 6.376 -1.805 0.000 1.00 1.00 ATOM 7 X RES 6 5.948 -0.622 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1090,7 +1090,7 @@ ATOM 5 X RES 4 6.805 0.073 0.000 1.00 1.00 ATOM 6 X RES 5 6.372 -1.786 0.000 1.00 1.00 ATOM 7 X RES 6 5.953 -0.607 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1103,7 +1103,7 @@ ATOM 5 X RES 4 6.792 0.100 0.000 1.00 1.00 ATOM 6 X RES 5 6.359 -1.771 0.000 1.00 1.00 ATOM 7 X RES 6 5.954 -0.599 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1116,7 +1116,7 @@ ATOM 5 X RES 4 6.775 0.131 0.000 1.00 1.00 ATOM 6 X RES 5 6.340 -1.767 0.000 1.00 1.00 ATOM 7 X RES 6 5.955 -0.600 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1129,7 +1129,7 @@ ATOM 5 X RES 4 6.761 0.168 0.000 1.00 1.00 ATOM 6 X RES 5 6.321 -1.760 0.000 1.00 1.00 ATOM 7 X RES 6 5.963 -0.610 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1142,7 +1142,7 @@ ATOM 5 X RES 4 6.759 0.208 0.000 1.00 1.00 ATOM 6 X RES 5 6.301 -1.744 0.000 1.00 1.00 ATOM 7 X RES 6 5.973 -0.629 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1155,7 +1155,7 @@ ATOM 5 X RES 4 6.768 0.245 0.000 1.00 1.00 ATOM 6 X RES 5 6.288 -1.721 0.000 1.00 1.00 ATOM 7 X RES 6 5.983 -0.649 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1168,7 +1168,7 @@ ATOM 5 X RES 4 6.780 0.278 0.000 1.00 1.00 ATOM 6 X RES 5 6.279 -1.695 0.000 1.00 1.00 ATOM 7 X RES 6 5.981 -0.658 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1181,7 +1181,7 @@ ATOM 5 X RES 4 6.790 0.296 0.000 1.00 1.00 ATOM 6 X RES 5 6.277 -1.681 0.000 1.00 1.00 ATOM 7 X RES 6 5.942 -0.660 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1194,7 +1194,7 @@ ATOM 5 X RES 4 6.797 0.303 0.000 1.00 1.00 ATOM 6 X RES 5 6.269 -1.672 0.000 1.00 1.00 ATOM 7 X RES 6 5.893 -0.653 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1207,7 +1207,7 @@ ATOM 5 X RES 4 6.804 0.310 0.000 1.00 1.00 ATOM 6 X RES 5 6.267 -1.664 0.000 1.00 1.00 ATOM 7 X RES 6 5.857 -0.626 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1220,7 +1220,7 @@ ATOM 5 X RES 4 6.794 0.315 0.000 1.00 1.00 ATOM 6 X RES 5 6.271 -1.658 0.000 1.00 1.00 ATOM 7 X RES 6 5.821 -0.584 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1233,7 +1233,7 @@ ATOM 5 X RES 4 6.781 0.312 0.000 1.00 1.00 ATOM 6 X RES 5 6.275 -1.655 0.000 1.00 1.00 ATOM 7 X RES 6 5.800 -0.547 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1246,7 +1246,7 @@ ATOM 5 X RES 4 6.765 0.307 0.000 1.00 1.00 ATOM 6 X RES 5 6.281 -1.653 0.000 1.00 1.00 ATOM 7 X RES 6 5.791 -0.518 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1259,7 +1259,7 @@ ATOM 5 X RES 4 6.739 0.293 0.000 1.00 1.00 ATOM 6 X RES 5 6.285 -1.647 0.000 1.00 1.00 ATOM 7 X RES 6 5.795 -0.493 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1272,7 +1272,7 @@ ATOM 5 X RES 4 6.710 0.271 0.000 1.00 1.00 ATOM 6 X RES 5 6.281 -1.641 0.000 1.00 1.00 ATOM 7 X RES 6 5.805 -0.469 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1285,7 +1285,7 @@ ATOM 5 X RES 4 6.683 0.251 0.000 1.00 1.00 ATOM 6 X RES 5 6.272 -1.619 0.000 1.00 1.00 ATOM 7 X RES 6 5.829 -0.456 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 5.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 5.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 diff --git a/regtest/dimred/rt-mds2/embed.reference b/regtest/dimred/rt-mds2/embed.reference index 8fcfc6acd4..5635ebf979 100644 --- a/regtest/dimred/rt-mds2/embed.reference +++ b/regtest/dimred/rt-mds2/embed.reference @@ -1,4 +1,4 @@ -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -11,7 +11,7 @@ ATOM 5 X RES 4 6.655 0.261 0.000 1.00 1.00 ATOM 6 X RES 5 6.247 -1.544 0.000 1.00 1.00 ATOM 7 X RES 6 5.892 -0.450 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -24,7 +24,7 @@ ATOM 5 X RES 4 6.673 0.287 0.000 1.00 1.00 ATOM 6 X RES 5 6.235 -1.506 0.000 1.00 1.00 ATOM 7 X RES 6 5.910 -0.462 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -37,7 +37,7 @@ ATOM 5 X RES 4 6.702 0.317 0.000 1.00 1.00 ATOM 6 X RES 5 6.230 -1.475 0.000 1.00 1.00 ATOM 7 X RES 6 5.926 -0.473 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -50,7 +50,7 @@ ATOM 5 X RES 4 6.741 0.335 0.000 1.00 1.00 ATOM 6 X RES 5 6.236 -1.463 0.000 1.00 1.00 ATOM 7 X RES 6 5.946 -0.466 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -63,7 +63,7 @@ ATOM 5 X RES 4 6.775 0.342 0.000 1.00 1.00 ATOM 6 X RES 5 6.258 -1.476 0.000 1.00 1.00 ATOM 7 X RES 6 5.970 -0.442 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -76,7 +76,7 @@ ATOM 5 X RES 4 6.781 0.352 0.000 1.00 1.00 ATOM 6 X RES 5 6.279 -1.504 0.000 1.00 1.00 ATOM 7 X RES 6 6.002 -0.413 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -89,7 +89,7 @@ ATOM 5 X RES 4 6.753 0.368 0.000 1.00 1.00 ATOM 6 X RES 5 6.288 -1.530 0.000 1.00 1.00 ATOM 7 X RES 6 6.031 -0.394 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -102,7 +102,7 @@ ATOM 5 X RES 4 6.730 0.393 0.000 1.00 1.00 ATOM 6 X RES 5 6.289 -1.548 0.000 1.00 1.00 ATOM 7 X RES 6 6.041 -0.398 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -115,7 +115,7 @@ ATOM 5 X RES 4 6.726 0.422 0.000 1.00 1.00 ATOM 6 X RES 5 6.290 -1.554 0.000 1.00 1.00 ATOM 7 X RES 6 6.027 -0.425 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -128,7 +128,7 @@ ATOM 5 X RES 4 6.723 0.448 0.000 1.00 1.00 ATOM 6 X RES 5 6.291 -1.551 0.000 1.00 1.00 ATOM 7 X RES 6 6.000 -0.452 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -141,7 +141,7 @@ ATOM 5 X RES 4 6.728 0.469 0.000 1.00 1.00 ATOM 6 X RES 5 6.300 -1.542 0.000 1.00 1.00 ATOM 7 X RES 6 5.982 -0.479 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -154,7 +154,7 @@ ATOM 5 X RES 4 6.742 0.482 0.000 1.00 1.00 ATOM 6 X RES 5 6.322 -1.523 0.000 1.00 1.00 ATOM 7 X RES 6 5.976 -0.505 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -167,7 +167,7 @@ ATOM 5 X RES 4 6.753 0.495 0.000 1.00 1.00 ATOM 6 X RES 5 6.354 -1.506 0.000 1.00 1.00 ATOM 7 X RES 6 5.973 -0.523 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -180,7 +180,7 @@ ATOM 5 X RES 4 6.750 0.514 0.000 1.00 1.00 ATOM 6 X RES 5 6.382 -1.501 0.000 1.00 1.00 ATOM 7 X RES 6 5.977 -0.519 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -193,7 +193,7 @@ ATOM 5 X RES 4 6.745 0.539 0.000 1.00 1.00 ATOM 6 X RES 5 6.397 -1.506 0.000 1.00 1.00 ATOM 7 X RES 6 5.977 -0.503 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -206,7 +206,7 @@ ATOM 5 X RES 4 6.744 0.564 0.000 1.00 1.00 ATOM 6 X RES 5 6.393 -1.507 0.000 1.00 1.00 ATOM 7 X RES 6 5.963 -0.480 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -219,7 +219,7 @@ ATOM 5 X RES 4 6.741 0.573 0.000 1.00 1.00 ATOM 6 X RES 5 6.386 -1.497 0.000 1.00 1.00 ATOM 7 X RES 6 5.941 -0.446 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -232,7 +232,7 @@ ATOM 5 X RES 4 6.736 0.568 0.000 1.00 1.00 ATOM 6 X RES 5 6.391 -1.481 0.000 1.00 1.00 ATOM 7 X RES 6 5.924 -0.414 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -245,7 +245,7 @@ ATOM 5 X RES 4 6.716 0.546 0.000 1.00 1.00 ATOM 6 X RES 5 6.399 -1.458 0.000 1.00 1.00 ATOM 7 X RES 6 5.919 -0.374 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -258,7 +258,7 @@ ATOM 5 X RES 4 6.688 0.521 0.000 1.00 1.00 ATOM 6 X RES 5 6.408 -1.426 0.000 1.00 1.00 ATOM 7 X RES 6 5.921 -0.324 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -271,7 +271,7 @@ ATOM 5 X RES 4 6.663 0.500 0.000 1.00 1.00 ATOM 6 X RES 5 6.408 -1.383 0.000 1.00 1.00 ATOM 7 X RES 6 5.937 -0.272 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -284,7 +284,7 @@ ATOM 5 X RES 4 6.658 0.491 0.000 1.00 1.00 ATOM 6 X RES 5 6.409 -1.342 0.000 1.00 1.00 ATOM 7 X RES 6 5.949 -0.236 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -297,7 +297,7 @@ ATOM 5 X RES 4 6.675 0.524 0.000 1.00 1.00 ATOM 6 X RES 5 6.406 -1.302 0.000 1.00 1.00 ATOM 7 X RES 6 5.937 -0.233 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -310,7 +310,7 @@ ATOM 5 X RES 4 6.693 0.564 0.000 1.00 1.00 ATOM 6 X RES 5 6.403 -1.267 0.000 1.00 1.00 ATOM 7 X RES 6 5.923 -0.248 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -323,7 +323,7 @@ ATOM 5 X RES 4 6.704 0.606 0.000 1.00 1.00 ATOM 6 X RES 5 6.399 -1.244 0.000 1.00 1.00 ATOM 7 X RES 6 5.920 -0.263 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -336,7 +336,7 @@ ATOM 5 X RES 4 6.708 0.644 0.000 1.00 1.00 ATOM 6 X RES 5 6.395 -1.235 0.000 1.00 1.00 ATOM 7 X RES 6 5.923 -0.261 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -349,7 +349,7 @@ ATOM 5 X RES 4 6.709 0.672 0.000 1.00 1.00 ATOM 6 X RES 5 6.391 -1.241 0.000 1.00 1.00 ATOM 7 X RES 6 5.918 -0.243 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -362,7 +362,7 @@ ATOM 5 X RES 4 6.701 0.695 0.000 1.00 1.00 ATOM 6 X RES 5 6.387 -1.256 0.000 1.00 1.00 ATOM 7 X RES 6 5.922 -0.220 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -375,7 +375,7 @@ ATOM 5 X RES 4 6.691 0.707 0.000 1.00 1.00 ATOM 6 X RES 5 6.374 -1.257 0.000 1.00 1.00 ATOM 7 X RES 6 5.945 -0.199 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -388,7 +388,7 @@ ATOM 5 X RES 4 6.681 0.716 0.000 1.00 1.00 ATOM 6 X RES 5 6.361 -1.246 0.000 1.00 1.00 ATOM 7 X RES 6 5.979 -0.170 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -401,7 +401,7 @@ ATOM 5 X RES 4 6.687 0.720 0.000 1.00 1.00 ATOM 6 X RES 5 6.344 -1.235 0.000 1.00 1.00 ATOM 7 X RES 6 6.004 -0.140 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -414,7 +414,7 @@ ATOM 5 X RES 4 6.705 0.724 0.000 1.00 1.00 ATOM 6 X RES 5 6.330 -1.210 0.000 1.00 1.00 ATOM 7 X RES 6 6.007 -0.114 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -427,7 +427,7 @@ ATOM 5 X RES 4 6.730 0.735 0.000 1.00 1.00 ATOM 6 X RES 5 6.321 -1.177 0.000 1.00 1.00 ATOM 7 X RES 6 5.999 -0.092 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -440,7 +440,7 @@ ATOM 5 X RES 4 6.760 0.744 0.000 1.00 1.00 ATOM 6 X RES 5 6.316 -1.145 0.000 1.00 1.00 ATOM 7 X RES 6 5.994 -0.072 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -453,7 +453,7 @@ ATOM 5 X RES 4 6.792 0.756 0.000 1.00 1.00 ATOM 6 X RES 5 6.316 -1.109 0.000 1.00 1.00 ATOM 7 X RES 6 6.000 -0.043 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -466,7 +466,7 @@ ATOM 5 X RES 4 6.808 0.768 0.000 1.00 1.00 ATOM 6 X RES 5 6.325 -1.080 0.000 1.00 1.00 ATOM 7 X RES 6 6.012 -0.010 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -479,7 +479,7 @@ ATOM 5 X RES 4 6.799 0.776 0.000 1.00 1.00 ATOM 6 X RES 5 6.334 -1.062 0.000 1.00 1.00 ATOM 7 X RES 6 6.025 0.024 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -492,7 +492,7 @@ ATOM 5 X RES 4 6.796 0.783 0.000 1.00 1.00 ATOM 6 X RES 5 6.340 -1.043 0.000 1.00 1.00 ATOM 7 X RES 6 6.038 0.036 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -505,7 +505,7 @@ ATOM 5 X RES 4 6.803 0.800 0.000 1.00 1.00 ATOM 6 X RES 5 6.351 -1.027 0.000 1.00 1.00 ATOM 7 X RES 6 6.034 0.042 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -518,7 +518,7 @@ ATOM 5 X RES 4 6.819 0.819 0.000 1.00 1.00 ATOM 6 X RES 5 6.381 -1.021 0.000 1.00 1.00 ATOM 7 X RES 6 6.022 0.042 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -531,7 +531,7 @@ ATOM 5 X RES 4 6.842 0.838 0.000 1.00 1.00 ATOM 6 X RES 5 6.418 -1.022 0.000 1.00 1.00 ATOM 7 X RES 6 6.011 0.044 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -544,7 +544,7 @@ ATOM 5 X RES 4 6.870 0.869 0.000 1.00 1.00 ATOM 6 X RES 5 6.454 -1.031 0.000 1.00 1.00 ATOM 7 X RES 6 6.014 0.045 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -557,7 +557,7 @@ ATOM 5 X RES 4 6.903 0.893 0.000 1.00 1.00 ATOM 6 X RES 5 6.477 -1.037 0.000 1.00 1.00 ATOM 7 X RES 6 6.025 0.039 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -570,7 +570,7 @@ ATOM 5 X RES 4 6.927 0.908 0.000 1.00 1.00 ATOM 6 X RES 5 6.489 -1.035 0.000 1.00 1.00 ATOM 7 X RES 6 6.051 0.028 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -583,7 +583,7 @@ ATOM 5 X RES 4 6.950 0.916 0.000 1.00 1.00 ATOM 6 X RES 5 6.487 -1.033 0.000 1.00 1.00 ATOM 7 X RES 6 6.081 0.013 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -596,7 +596,7 @@ ATOM 5 X RES 4 6.957 0.918 0.000 1.00 1.00 ATOM 6 X RES 5 6.478 -1.043 0.000 1.00 1.00 ATOM 7 X RES 6 6.103 -0.007 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -609,7 +609,7 @@ ATOM 5 X RES 4 6.943 0.922 0.000 1.00 1.00 ATOM 6 X RES 5 6.474 -1.061 0.000 1.00 1.00 ATOM 7 X RES 6 6.127 -0.022 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -622,7 +622,7 @@ ATOM 5 X RES 4 6.926 0.919 0.000 1.00 1.00 ATOM 6 X RES 5 6.475 -1.082 0.000 1.00 1.00 ATOM 7 X RES 6 6.156 -0.026 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -635,7 +635,7 @@ ATOM 5 X RES 4 6.912 0.912 0.000 1.00 1.00 ATOM 6 X RES 5 6.485 -1.108 0.000 1.00 1.00 ATOM 7 X RES 6 6.181 -0.017 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -648,7 +648,7 @@ ATOM 5 X RES 4 6.906 0.899 0.000 1.00 1.00 ATOM 6 X RES 5 6.492 -1.124 0.000 1.00 1.00 ATOM 7 X RES 6 6.197 -0.007 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -661,7 +661,7 @@ ATOM 5 X RES 4 6.909 0.880 0.000 1.00 1.00 ATOM 6 X RES 5 6.513 -1.127 0.000 1.00 1.00 ATOM 7 X RES 6 6.208 -0.006 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -674,7 +674,7 @@ ATOM 5 X RES 4 6.913 0.858 0.000 1.00 1.00 ATOM 6 X RES 5 6.537 -1.123 0.000 1.00 1.00 ATOM 7 X RES 6 6.219 -0.009 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -687,7 +687,7 @@ ATOM 5 X RES 4 6.921 0.840 0.000 1.00 1.00 ATOM 6 X RES 5 6.549 -1.112 0.000 1.00 1.00 ATOM 7 X RES 6 6.223 -0.006 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -700,7 +700,7 @@ ATOM 5 X RES 4 6.935 0.822 0.000 1.00 1.00 ATOM 6 X RES 5 6.549 -1.086 0.000 1.00 1.00 ATOM 7 X RES 6 6.219 -0.006 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -713,7 +713,7 @@ ATOM 5 X RES 4 6.952 0.809 0.000 1.00 1.00 ATOM 6 X RES 5 6.544 -1.052 0.000 1.00 1.00 ATOM 7 X RES 6 6.208 -0.018 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -726,7 +726,7 @@ ATOM 5 X RES 4 6.957 0.805 0.000 1.00 1.00 ATOM 6 X RES 5 6.547 -1.024 0.000 1.00 1.00 ATOM 7 X RES 6 6.184 -0.034 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -739,7 +739,7 @@ ATOM 5 X RES 4 6.940 0.808 0.000 1.00 1.00 ATOM 6 X RES 5 6.558 -1.017 0.000 1.00 1.00 ATOM 7 X RES 6 6.152 -0.050 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -752,7 +752,7 @@ ATOM 5 X RES 4 6.908 0.802 0.000 1.00 1.00 ATOM 6 X RES 5 6.582 -1.031 0.000 1.00 1.00 ATOM 7 X RES 6 6.126 -0.053 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -765,7 +765,7 @@ ATOM 5 X RES 4 6.873 0.793 0.000 1.00 1.00 ATOM 6 X RES 5 6.620 -1.060 0.000 1.00 1.00 ATOM 7 X RES 6 6.107 -0.045 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -778,7 +778,7 @@ ATOM 5 X RES 4 6.842 0.778 0.000 1.00 1.00 ATOM 6 X RES 5 6.665 -1.090 0.000 1.00 1.00 ATOM 7 X RES 6 6.092 -0.038 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -791,7 +791,7 @@ ATOM 5 X RES 4 6.818 0.755 0.000 1.00 1.00 ATOM 6 X RES 5 6.701 -1.120 0.000 1.00 1.00 ATOM 7 X RES 6 6.081 -0.039 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -804,7 +804,7 @@ ATOM 5 X RES 4 6.811 0.729 0.000 1.00 1.00 ATOM 6 X RES 5 6.726 -1.150 0.000 1.00 1.00 ATOM 7 X RES 6 6.075 -0.049 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -817,7 +817,7 @@ ATOM 5 X RES 4 6.813 0.699 0.000 1.00 1.00 ATOM 6 X RES 5 6.743 -1.182 0.000 1.00 1.00 ATOM 7 X RES 6 6.066 -0.076 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -830,7 +830,7 @@ ATOM 5 X RES 4 6.829 0.664 0.000 1.00 1.00 ATOM 6 X RES 5 6.759 -1.213 0.000 1.00 1.00 ATOM 7 X RES 6 6.066 -0.121 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -843,7 +843,7 @@ ATOM 5 X RES 4 6.852 0.634 0.000 1.00 1.00 ATOM 6 X RES 5 6.780 -1.236 0.000 1.00 1.00 ATOM 7 X RES 6 6.072 -0.171 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -856,7 +856,7 @@ ATOM 5 X RES 4 6.874 0.599 0.000 1.00 1.00 ATOM 6 X RES 5 6.800 -1.248 0.000 1.00 1.00 ATOM 7 X RES 6 6.084 -0.220 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -869,7 +869,7 @@ ATOM 5 X RES 4 6.895 0.557 0.000 1.00 1.00 ATOM 6 X RES 5 6.826 -1.242 0.000 1.00 1.00 ATOM 7 X RES 6 6.106 -0.264 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -882,7 +882,7 @@ ATOM 5 X RES 4 6.915 0.527 0.000 1.00 1.00 ATOM 6 X RES 5 6.866 -1.235 0.000 1.00 1.00 ATOM 7 X RES 6 6.142 -0.310 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -895,7 +895,7 @@ ATOM 5 X RES 4 6.922 0.501 0.000 1.00 1.00 ATOM 6 X RES 5 6.902 -1.230 0.000 1.00 1.00 ATOM 7 X RES 6 6.179 -0.349 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -908,7 +908,7 @@ ATOM 5 X RES 4 6.912 0.472 0.000 1.00 1.00 ATOM 6 X RES 5 6.926 -1.225 0.000 1.00 1.00 ATOM 7 X RES 6 6.223 -0.392 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -921,7 +921,7 @@ ATOM 5 X RES 4 6.892 0.459 0.000 1.00 1.00 ATOM 6 X RES 5 6.944 -1.233 0.000 1.00 1.00 ATOM 7 X RES 6 6.283 -0.434 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -934,7 +934,7 @@ ATOM 5 X RES 4 6.860 0.465 0.000 1.00 1.00 ATOM 6 X RES 5 6.980 -1.263 0.000 1.00 1.00 ATOM 7 X RES 6 6.338 -0.460 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -947,7 +947,7 @@ ATOM 5 X RES 4 6.832 0.485 0.000 1.00 1.00 ATOM 6 X RES 5 7.031 -1.319 0.000 1.00 1.00 ATOM 7 X RES 6 6.386 -0.467 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -960,7 +960,7 @@ ATOM 5 X RES 4 6.813 0.525 0.000 1.00 1.00 ATOM 6 X RES 5 7.093 -1.381 0.000 1.00 1.00 ATOM 7 X RES 6 6.434 -0.475 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -973,7 +973,7 @@ ATOM 5 X RES 4 6.806 0.573 0.000 1.00 1.00 ATOM 6 X RES 5 7.145 -1.437 0.000 1.00 1.00 ATOM 7 X RES 6 6.480 -0.486 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -986,7 +986,7 @@ ATOM 5 X RES 4 6.808 0.617 0.000 1.00 1.00 ATOM 6 X RES 5 7.180 -1.482 0.000 1.00 1.00 ATOM 7 X RES 6 6.525 -0.510 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -999,7 +999,7 @@ ATOM 5 X RES 4 6.817 0.660 0.000 1.00 1.00 ATOM 6 X RES 5 7.197 -1.511 0.000 1.00 1.00 ATOM 7 X RES 6 6.554 -0.543 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1012,7 +1012,7 @@ ATOM 5 X RES 4 6.829 0.696 0.000 1.00 1.00 ATOM 6 X RES 5 7.199 -1.530 0.000 1.00 1.00 ATOM 7 X RES 6 6.571 -0.574 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1025,7 +1025,7 @@ ATOM 5 X RES 4 6.846 0.720 0.000 1.00 1.00 ATOM 6 X RES 5 7.203 -1.537 0.000 1.00 1.00 ATOM 7 X RES 6 6.585 -0.607 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1038,7 +1038,7 @@ ATOM 5 X RES 4 6.868 0.737 0.000 1.00 1.00 ATOM 6 X RES 5 7.218 -1.535 0.000 1.00 1.00 ATOM 7 X RES 6 6.597 -0.639 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1051,7 +1051,7 @@ ATOM 5 X RES 4 6.882 0.754 0.000 1.00 1.00 ATOM 6 X RES 5 7.243 -1.524 0.000 1.00 1.00 ATOM 7 X RES 6 6.615 -0.662 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1064,7 +1064,7 @@ ATOM 5 X RES 4 6.892 0.763 0.000 1.00 1.00 ATOM 6 X RES 5 7.274 -1.518 0.000 1.00 1.00 ATOM 7 X RES 6 6.636 -0.673 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1077,7 +1077,7 @@ ATOM 5 X RES 4 6.904 0.765 0.000 1.00 1.00 ATOM 6 X RES 5 7.313 -1.527 0.000 1.00 1.00 ATOM 7 X RES 6 6.655 -0.658 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1090,7 +1090,7 @@ ATOM 5 X RES 4 6.919 0.761 0.000 1.00 1.00 ATOM 6 X RES 5 7.356 -1.553 0.000 1.00 1.00 ATOM 7 X RES 6 6.670 -0.629 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1103,7 +1103,7 @@ ATOM 5 X RES 4 6.947 0.749 0.000 1.00 1.00 ATOM 6 X RES 5 7.394 -1.589 0.000 1.00 1.00 ATOM 7 X RES 6 6.673 -0.590 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1116,7 +1116,7 @@ ATOM 5 X RES 4 6.991 0.726 0.000 1.00 1.00 ATOM 6 X RES 5 7.430 -1.616 0.000 1.00 1.00 ATOM 7 X RES 6 6.674 -0.550 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1129,7 +1129,7 @@ ATOM 5 X RES 4 7.039 0.700 0.000 1.00 1.00 ATOM 6 X RES 5 7.461 -1.639 0.000 1.00 1.00 ATOM 7 X RES 6 6.680 -0.510 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1142,7 +1142,7 @@ ATOM 5 X RES 4 7.077 0.668 0.000 1.00 1.00 ATOM 6 X RES 5 7.494 -1.659 0.000 1.00 1.00 ATOM 7 X RES 6 6.693 -0.457 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1155,7 +1155,7 @@ ATOM 5 X RES 4 7.092 0.627 0.000 1.00 1.00 ATOM 6 X RES 5 7.523 -1.665 0.000 1.00 1.00 ATOM 7 X RES 6 6.718 -0.404 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1168,7 +1168,7 @@ ATOM 5 X RES 4 7.099 0.590 0.000 1.00 1.00 ATOM 6 X RES 5 7.552 -1.663 0.000 1.00 1.00 ATOM 7 X RES 6 6.745 -0.361 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1181,7 +1181,7 @@ ATOM 5 X RES 4 7.122 0.592 0.000 1.00 1.00 ATOM 6 X RES 5 7.585 -1.666 0.000 1.00 1.00 ATOM 7 X RES 6 6.759 -0.363 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1194,7 +1194,7 @@ ATOM 5 X RES 4 7.161 0.617 0.000 1.00 1.00 ATOM 6 X RES 5 7.626 -1.662 0.000 1.00 1.00 ATOM 7 X RES 6 6.759 -0.398 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1207,7 +1207,7 @@ ATOM 5 X RES 4 7.204 0.648 0.000 1.00 1.00 ATOM 6 X RES 5 7.672 -1.658 0.000 1.00 1.00 ATOM 7 X RES 6 6.754 -0.435 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1220,7 +1220,7 @@ ATOM 5 X RES 4 7.247 0.666 0.000 1.00 1.00 ATOM 6 X RES 5 7.705 -1.660 0.000 1.00 1.00 ATOM 7 X RES 6 6.756 -0.467 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1233,7 +1233,7 @@ ATOM 5 X RES 4 7.298 0.673 0.000 1.00 1.00 ATOM 6 X RES 5 7.710 -1.661 0.000 1.00 1.00 ATOM 7 X RES 6 6.762 -0.496 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1246,7 +1246,7 @@ ATOM 5 X RES 4 7.349 0.662 0.000 1.00 1.00 ATOM 6 X RES 5 7.703 -1.671 0.000 1.00 1.00 ATOM 7 X RES 6 6.768 -0.518 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1259,7 +1259,7 @@ ATOM 5 X RES 4 7.390 0.638 0.000 1.00 1.00 ATOM 6 X RES 5 7.701 -1.683 0.000 1.00 1.00 ATOM 7 X RES 6 6.777 -0.540 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1272,7 +1272,7 @@ ATOM 5 X RES 4 7.415 0.610 0.000 1.00 1.00 ATOM 6 X RES 5 7.699 -1.698 0.000 1.00 1.00 ATOM 7 X RES 6 6.793 -0.553 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 @@ -1285,7 +1285,7 @@ ATOM 5 X RES 4 7.440 0.582 0.000 1.00 1.00 ATOM 6 X RES 5 7.704 -1.697 0.000 1.00 1.00 ATOM 7 X RES 6 6.828 -0.558 0.000 1.00 1.00 END -DESCRIPTION: analysis data from calculation done by @44 at time 10.000000 +DESCRIPTION: analysis data from calculation done by @45 at time 10.000000 REMARK TYPE=EUCLIDEAN REMARK WEIGHT=1.0000 REMARK ARG=mom.moment-2,mom.moment-3,mds.coord-1,mds.coord-2 diff --git a/src/adjmat/AdjacencyMatrixBase.cpp b/src/adjmat/AdjacencyMatrixBase.cpp index 7fd42e325e..8439f73b43 100644 --- a/src/adjmat/AdjacencyMatrixBase.cpp +++ b/src/adjmat/AdjacencyMatrixBase.cpp @@ -32,7 +32,7 @@ void AdjacencyMatrixBase::registerKeywords( Keywords& keys ) { keys.add("atoms","GROUP","the atoms for which you would like to calculate the adjacency matrix"); keys.add("atoms","GROUPA",""); keys.add("atoms","GROUPB",""); - keys.add("atoms-2","ATOMS","the atoms for which you would like to calculate the adjacency matrix (basically equivalent to GROUP)"); + keys.add("atoms-2","ATOMS","the atoms for which you would like to calculate the adjacency matrix. This is a depracated syntax that is equivalent to GROUP. You are strongly recommened to use GROUP instead of ATOMS."); keys.reserve("atoms","GROUPC",""); keys.addFlag("COMPONENTS",false,"also calculate the components of the vector connecting the atoms in the contact matrix"); keys.addFlag("NOPBC",false,"don't use pbc"); @@ -54,7 +54,10 @@ AdjacencyMatrixBase::AdjacencyMatrixBase(const ActionOptions& ao): natoms_per_list(0) { std::vector shape(2); std::vector t; parseAtomList("GROUP", t ); - if( t.size()==0 ) parseAtomList("ATOMS", t); + if( t.size()==0 ) { + parseAtomList("ATOMS", t); + if( t.size()>0 ) warning("using depracated syntax for contact matrix. You are strongly recommended to use GROUP instead of ATOMS"); + } if( t.size()==0 ) { std::vector ta; parseAtomList("GROUPA",ta); diff --git a/src/adjmat/ContactMatrix.cpp b/src/adjmat/ContactMatrix.cpp index 3cee686f88..c084e9f2d5 100644 --- a/src/adjmat/ContactMatrix.cpp +++ b/src/adjmat/ContactMatrix.cpp @@ -24,7 +24,7 @@ #include "tools/SwitchingFunction.h" #include "tools/Matrix.h" -//+PLUMEDOC MATRIX CONTACT_MATRIX +//+PLUMEDOC MATRIX CONTACT_MATRIX_PROPER /* Adjacency matrix in which two atoms are adjacent if they are within a certain cutoff. @@ -71,9 +71,11 @@ class ContactMatrix : public AdjacencyMatrixBase { explicit ContactMatrix(const ActionOptions&); /// This does nothing double calculateWeight( const Vector& pos1, const Vector& pos2, const unsigned& natoms, MultiValue& myvals ) const override; +/// Override this so we write the graph properly + std::string writeInGraph() const override { return "CONTACT_MATRIX"; } }; -PLUMED_REGISTER_ACTION(ContactMatrix,"CONTACT_MATRIX") +PLUMED_REGISTER_ACTION(ContactMatrix,"CONTACT_MATRIX_PROPER") void ContactMatrix::registerKeywords( Keywords& keys ) { AdjacencyMatrixBase::registerKeywords( keys ); diff --git a/src/adjmat/ContactMatrixShortcut.cpp b/src/adjmat/ContactMatrixShortcut.cpp new file mode 100644 index 0000000000..915b45e14d --- /dev/null +++ b/src/adjmat/ContactMatrixShortcut.cpp @@ -0,0 +1,138 @@ +/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Copyright (c) 2013-2020 The plumed team + (see the PEOPLE file at the root of the distribution for a list of names) + + See http://www.plumed.org for more information. + + This file is part of plumed, version 2. + + plumed is free software: you can redistribute it and/or modify + it under the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + plumed is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + You should have received a copy of the GNU Lesser General Public License + along with plumed. If not, see . ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ +#include "core/ActionShortcut.h" +#include "core/ActionRegister.h" +#include "core/PlumedMain.h" +#include "core/ActionSet.h" +#include "core/Group.h" + +//+PLUMEDOC MATRIX CONTACT_MATRIX +/* +Adjacency matrix in which two atoms are adjacent if they are within a certain cutoff. + +As discussed in the section of the manual on \ref contactmatrix a useful tool for developing complex collective variables is the notion of the +so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix in which the \f$i\f$th, \f$j\f$th element tells you whether +or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. These matrices can then be further +analyzed using a number of other algorithms as is detailed in \cite tribello-clustering. + +For this action the elements of the contact matrix are calculated using: + +\f[ + a_{ij} = \sigma( |\mathbf{r}_{ij}| ) +\f] + +where \f$|\mathbf{r}_{ij}|\f$ is the magnitude of the vector connecting atoms \f$i\f$ and \f$j\f$ and where \f$\sigma\f$ is a \ref switchingfunction. + +\par Examples + +The input shown below calculates a \f$6 \times 6\f$ matrix whose elements are equal to one if atom \f$i\f$ and atom \f$j\f$ are within 0.3 nm +of each other and which is zero otherwise. The columns in this matrix are then summed so as to give the coordination number for each atom. +The final quantity output in the colvar file is thus the average coordination number. + +\plumedfile +mat: CONTACT_MATRIX ATOMS=1-6 SWITCH={EXP D_0=0.2 R_0=0.1 D_MAX=0.66} +COLUMNSUMS MATRIX=mat MEAN LABEL=csums +PRINT ARG=csums.* FILE=colvar +\endplumedfile + +*/ +//+ENDPLUMEDOC + +namespace PLMD { +namespace adjmat { + +class ContactMatrixShortcut : public ActionShortcut { +public: + static void registerKeywords(Keywords& keys); + explicit ContactMatrixShortcut(const ActionOptions&); +}; + +PLUMED_REGISTER_ACTION(ContactMatrixShortcut,"CONTACT_MATRIX") + +void ContactMatrixShortcut::registerKeywords(Keywords& keys) { + ActionShortcut::registerKeywords( keys ); + keys.add("atoms","GROUPA",""); + keys.add("atoms","GROUPB",""); + keys.add("atoms-2","ATOMS","the atoms for which you would like to calculate the adjacency matrix (basically equivalent to GROUP)"); + keys.add("numbered","GROUP","specifies the list of atoms that should be assumed indistinguishable"); + keys.add("compulsory","NN","6","The n parameter of the switching function "); + keys.add("compulsory","MM","0","The m parameter of the switching function; 0 implies 2*NN"); + keys.add("compulsory","D_0","0.0","The d_0 parameter of the switching function"); + keys.add("compulsory","R_0","The r_0 parameter of the switching function"); + keys.add("numbered","SWITCH","specify the switching function to use between two sets of indistinguishable atoms"); + keys.add("compulsory","NL_CUTOFF","0.0","The cutoff for the neighbor list. A value of 0 means we are not using a neighbor list"); + keys.add("compulsory","NL_STRIDE","1","The frequency with which we are updating the atoms in the neighbor list"); + keys.addFlag("COMPONENTS",false,"also calculate the components of the vector connecting the atoms in the contact matrix"); + keys.addFlag("NOPBC",false,"don't use pbc"); + keys.addActionNameSuffix("_PROPER"); keys.needsAction("TRANSPOSE"); keys.needsAction("CONCATENATE"); +} + +ContactMatrixShortcut::ContactMatrixShortcut(const ActionOptions& ao): + Action(ao), + ActionShortcut(ao) +{ + std::vector grp_str; std::string atomsstr=""; + std::vector atomsvec; parseVector("ATOMS",atomsvec); + if( atomsvec.size()>0 ) { + for(unsigned i=0; i( atomsvec[i] ); + if( gg ) grp_str.push_back( atomsvec[i] ); + } + if( grp_str.size()!=atomsvec.size() ) { + grp_str.resize(0); + atomsstr = " ATOMS=" + atomsvec[0]; for(unsigned i=1; i9 ) error("cannot handle more than 9 groups"); + if( grp_str.size()==0 ) { readInputLine( getShortcutLabel() + ": CONTACT_MATRIX_PROPER " + atomsstr + " " + convertInputLineToString() ); return; } + + for(unsigned i=0; ij ) join_matrices += " MATRIX" + inum + jnum + "=" + getShortcutLabel() + inum + jnum; + else join_matrices += " MATRIX" + inum + jnum + "=" + getShortcutLabel() + inum + jnum; + } + } + readInputLine( join_matrices ); +} + +} +} diff --git a/src/adjmat/Sprint.cpp b/src/adjmat/Sprint.cpp index 5152ab37c3..456c3c1ecd 100644 --- a/src/adjmat/Sprint.cpp +++ b/src/adjmat/Sprint.cpp @@ -21,6 +21,9 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "core/ActionShortcut.h" #include "core/ActionRegister.h" +#include "core/ActionWithValue.h" +#include "core/PlumedMain.h" +#include "core/ActionSet.h" //+PLUMEDOC MATRIXF SPRINT /* @@ -88,56 +91,39 @@ PLUMED_REGISTER_ACTION(Sprint,"SPRINT") void Sprint::registerKeywords(Keywords& keys) { ActionShortcut::registerKeywords( keys ); + keys.add("optional","MATRIX","the matrix that you would like to perform SPRINT on"); keys.add("numbered","GROUP","specifies the list of atoms that should be assumed indistinguishable"); keys.add("numbered","SWITCH","specify the switching function to use between two sets of indistinguishable atoms"); - keys.needsAction("CONTACT_MATRIX"); keys.needsAction("TRANSPOSE"); keys.needsAction("CONCATENATE"); - keys.needsAction("DIAGONALIZE"); keys.needsAction("CUSTOM"); - keys.needsAction("SELECT_COMPONENTS"); keys.needsAction("SORT"); + keys.needsAction("CONTACT_MATRIX"); keys.needsAction("DIAGONALIZE"); keys.needsAction("CUSTOM"); + keys.needsAction("SELECT_COMPONENTS"); keys.needsAction("SORT"); keys.needsAction("COMBINE"); + keys.addOutputComponent("coord","default","the sprint coordinates"); } Sprint::Sprint(const ActionOptions& ao): Action(ao), ActionShortcut(ao) { - std::vector grp_str; std::string grp_inpt; - for(unsigned i=1;; ++i) { - if( !parseNumbered("GROUP",i,grp_inpt) ) break; - grp_str.push_back( grp_inpt ); - } - if( grp_str.size()>9 ) error("cannot handle more than 9 groups"); + std::string matinp; parse("MATRIX",matinp); + if( matinp.length()==0 ) { + readInputLine( getShortcutLabel() + "_jmat: CONTACT_MATRIX " + convertInputLineToString() ); + matinp = getShortcutLabel() + "_jmat"; + } std::vector nin_group; unsigned ntot_atoms=0; - for(unsigned i=0; i words=Tools::getWords(grp_str[i],"\t\n ,"); Tools::interpretRanges(words); - nin_group.push_back( words.size() ); ntot_atoms += words.size(); - for(unsigned j=0; jj ) join_matrices += " MATRIX" + inum + jnum + "=" + getShortcutLabel() + "_mat" + inum + jnum; - else join_matrices += " MATRIX" + inum + jnum + "=" + getShortcutLabel() + "_mat" + inum + jnum; - } + for(unsigned i=1;; ++i) { + std::string inum; Tools::convert( i, inum ); + ActionWithValue* av = plumed.getActionSet().selectWithLabel( matinp + inum + inum ); + if( !av ) break ; + unsigned natoms = (av->copyOutput(0))->getShape()[0]; nin_group.push_back( natoms ); ntot_atoms += natoms; } - readInputLine( join_matrices ); + // Diagonalization - readInputLine( getShortcutLabel() + "_diag: DIAGONALIZE ARG=" + getShortcutLabel() + "_jmat VECTORS=1"); + readInputLine( getShortcutLabel() + "_diag: DIAGONALIZE ARG=" + matinp + " VECTORS=1"); // Compute sprint coordinates as product of eigenvalue and eigenvector times square root of number of atoms in all groups std::string str_natoms; Tools::convert( ntot_atoms, str_natoms ); readInputLine( getShortcutLabel() + "_sp: CUSTOM ARG=" + getShortcutLabel() + "_diag.vals-1," + getShortcutLabel() + "_diag.vecs-1 FUNC=sqrt(" + str_natoms + ")*x*y PERIODIC=NO"); // Sort sprint coordinates for each group of atoms - unsigned k=0; + unsigned k=0, kk=0; for(unsigned j=0; j shape(2); shape[0]=0; unsigned k=0; row_starts.resize( arglist.size() ); col_starts.resize( arglist.size() ); for(unsigned i=0; igetRank()==2 ) nr=arglist[k]->getShape()[1]; + unsigned cstart = 0, nr = 1; if( arglist[k]->getRank()==2 ) nr=arglist[k]->getShape()[0]; for(unsigned j=0; jgetRank()==0 ) { if( nr!=1 ) error("mismatched matrix sizes"); - } else if( nrows>1 && arglist[k]->getShape()[1]!=nr ) error("mismatched matrix sizes"); + } else if( nrows>1 && arglist[k]->getShape()[0]!=nr ) error("mismatched matrix sizes"); row_starts[k] = shape[0]; col_starts[k] = cstart; if( arglist[k]->getRank()==0 ) cstart += 1; else cstart += arglist[k]->getShape()[1];