diff --git a/regtest/dimred/rt-mds/analysis.0.embed.reference b/regtest/dimred/rt-mds/analysis.0.embed.reference
index 2be5ebc53a069850879a7afe4e32b5cfaae0ca71..a081d16c70a377d87cb0902ff20700d424293924 100644
--- a/regtest/dimred/rt-mds/analysis.0.embed.reference
+++ b/regtest/dimred/rt-mds/analysis.0.embed.reference
@@ -1,600 +1,600 @@
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7551 c1.moment-3=1.3322 mds.1=0.0873 mds.2=0.0013
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7551 c1.moment-3=1.3322 mds.coord-1=0.0873 mds.coord-2=0.0013
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7434 c1.moment-3=1.3003 mds.1=0.0535 mds.2=0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.3003 mds.coord-1=0.0535 mds.coord-2=0.0044
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7333 c1.moment-3=1.2632 mds.1=0.0150 mds.2=0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7333 c1.moment-3=1.2632 mds.coord-1=0.0150 mds.coord-2=0.0044
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
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-REMARK c1.moment-2=0.7283 c1.moment-3=1.2349 mds.1=-0.0136 mds.2=0.0019
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+REMARK c1.moment-2=0.7283 c1.moment-3=1.2349 mds.coord-1=-0.0136 mds.coord-2=0.0019
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7268 c1.moment-3=1.2175 mds.1=-0.0308 mds.2=-0.0012
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7262 c1.moment-3=1.2128 mds.1=-0.0355 mds.2=-0.0018
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7327 c1.moment-3=1.2385 mds.1=-0.0090 mds.2=-0.0015
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+REMARK c1.moment-2=0.7327 c1.moment-3=1.2385 mds.coord-1=-0.0090 mds.coord-2=-0.0015
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7371 c1.moment-3=1.2616 mds.1=0.0145 mds.2=0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2616 mds.coord-1=0.0145 mds.coord-2=0.0004
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7365 c1.moment-3=1.2562 mds.1=0.0091 mds.2=-0.0004
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
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+REMARK c1.moment-2=0.7429 c1.moment-3=1.2239 mds.coord-1=-0.0205 mds.coord-2=-0.0150
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7542 c1.moment-3=1.2128 mds.1=-0.0282 mds.2=-0.0289
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7542 c1.moment-3=1.2128 mds.coord-1=-0.0282 mds.coord-2=-0.0289
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7544 c1.moment-3=1.1871 mds.1=-0.0530 mds.2=-0.0358
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7544 c1.moment-3=1.1871 mds.coord-1=-0.0530 mds.coord-2=-0.0358
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7438 c1.moment-3=1.1652 mds.1=-0.0769 mds.2=-0.0312
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+REMARK c1.moment-2=0.7438 c1.moment-3=1.1652 mds.coord-1=-0.0769 mds.coord-2=-0.0312
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7355 c1.moment-3=1.1546 mds.1=-0.0893 mds.2=-0.0259
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+REMARK c1.moment-2=0.7355 c1.moment-3=1.1546 mds.coord-1=-0.0893 mds.coord-2=-0.0259
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7393 c1.moment-3=1.1739 mds.1=-0.0697 mds.2=-0.0246
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7393 c1.moment-3=1.1739 mds.coord-1=-0.0697 mds.coord-2=-0.0246
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2133 mds.1=-0.0301 mds.2=-0.0196
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+REMARK c1.moment-2=0.7448 c1.moment-3=1.2133 mds.coord-1=-0.0301 mds.coord-2=-0.0196
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7430 c1.moment-3=1.2547 mds.1=0.0093 mds.2=-0.0072
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7430 c1.moment-3=1.2547 mds.coord-1=0.0093 mds.coord-2=-0.0072
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7400 c1.moment-3=1.2742 mds.1=0.0274 mds.2=0.0009
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7400 c1.moment-3=1.2742 mds.coord-1=0.0274 mds.coord-2=0.0009
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7400 c1.moment-3=1.2770 mds.1=0.0301 mds.2=0.0016
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7438 c1.moment-3=1.2723 mds.1=0.0265 mds.2=-0.0033
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7501 c1.moment-3=1.2879 mds.1=0.0433 mds.2=-0.0053
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7489 c1.moment-3=1.2967 mds.1=0.0514 mds.2=-0.0019
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7365 c1.moment-3=1.2698 mds.1=0.0222 mds.2=0.0031
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+REMARK c1.moment-2=0.7365 c1.moment-3=1.2698 mds.coord-1=0.0222 mds.coord-2=0.0031
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7245 c1.moment-3=1.2366 mds.1=-0.0129 mds.2=0.0061
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7172 c1.moment-3=1.2186 mds.1=-0.0322 mds.2=0.0084
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7168 c1.moment-3=1.2153 mds.1=-0.0355 mds.2=0.0080
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7185 c1.moment-3=1.2168 mds.1=-0.0337 mds.2=0.0067
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+REMARK c1.moment-2=0.7185 c1.moment-3=1.2168 mds.coord-1=-0.0337 mds.coord-2=0.0067
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7211 c1.moment-3=1.2191 mds.1=-0.0308 mds.2=0.0047
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+REMARK c1.moment-2=0.7211 c1.moment-3=1.2191 mds.coord-1=-0.0308 mds.coord-2=0.0047
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7255 c1.moment-3=1.2235 mds.1=-0.0253 mds.2=0.0016
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7323 c1.moment-3=1.2343 mds.1=-0.0132 mds.2=-0.0021
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7377 c1.moment-3=1.2506 mds.1=0.0040 mds.2=-0.0031
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+REMARK c1.moment-2=0.7377 c1.moment-3=1.2506 mds.coord-1=0.0040 mds.coord-2=-0.0031
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7354 c1.moment-3=1.2582 mds.1=0.0107 mds.2=0.0011
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7357 c1.moment-3=1.2780 mds.1=0.0299 mds.2=0.0060
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7410 c1.moment-3=1.3015 mds.1=0.0540 mds.2=0.0070
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END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7468 c1.moment-3=1.3114 mds.1=0.0650 mds.2=0.0039
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+REMARK c1.moment-2=0.7468 c1.moment-3=1.3114 mds.coord-1=0.0650 mds.coord-2=0.0039
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7421 c1.moment-3=1.2882 mds.1=0.0415 mds.2=0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2882 mds.coord-1=0.0415 mds.coord-2=0.0025
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7325 c1.moment-3=1.2555 mds.1=0.0074 mds.2=0.0033
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7325 c1.moment-3=1.2555 mds.coord-1=0.0074 mds.coord-2=0.0033
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7232 c1.moment-3=1.2312 mds.1=-0.0185 mds.2=0.0059
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7232 c1.moment-3=1.2312 mds.coord-1=-0.0185 mds.coord-2=0.0059
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7158 c1.moment-3=1.2096 mds.1=-0.0413 mds.2=0.0073
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7158 c1.moment-3=1.2096 mds.coord-1=-0.0413 mds.coord-2=0.0073
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7123 c1.moment-3=1.1966 mds.1=-0.0548 mds.2=0.0074
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7123 c1.moment-3=1.1966 mds.coord-1=-0.0548 mds.coord-2=0.0074
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7197 c1.moment-3=1.2114 mds.1=-0.0385 mds.2=0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7197 c1.moment-3=1.2114 mds.coord-1=-0.0385 mds.coord-2=0.0041
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7243 c1.moment-3=1.2104 mds.1=-0.0383 mds.2=-0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7243 c1.moment-3=1.2104 mds.coord-1=-0.0383 mds.coord-2=-0.0006
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7192 c1.moment-3=1.1910 mds.1=-0.0584 mds.2=-0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.1910 mds.coord-1=-0.0584 mds.coord-2=-0.0008
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7162 c1.moment-3=1.1918 mds.1=-0.0584 mds.2=0.0023
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7162 c1.moment-3=1.1918 mds.coord-1=-0.0584 mds.coord-2=0.0023
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7105 c1.moment-3=1.1965 mds.1=-0.0553 mds.2=0.0090
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7105 c1.moment-3=1.1965 mds.coord-1=-0.0553 mds.coord-2=0.0090
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6995 c1.moment-3=1.1768 mds.1=-0.0772 mds.2=0.0146
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6995 c1.moment-3=1.1768 mds.coord-1=-0.0772 mds.coord-2=0.0146
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6988 c1.moment-3=1.1785 mds.1=-0.0757 mds.2=0.0157
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1785 mds.coord-1=-0.0757 mds.coord-2=0.0157
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7030 c1.moment-3=1.1891 mds.1=-0.0644 mds.2=0.0144
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7030 c1.moment-3=1.1891 mds.coord-1=-0.0644 mds.coord-2=0.0144
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6988 c1.moment-3=1.1724 mds.1=-0.0816 mds.2=0.0141
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1724 mds.coord-1=-0.0816 mds.coord-2=0.0141
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6922 c1.moment-3=1.1504 mds.1=-0.1045 mds.2=0.0148
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6922 c1.moment-3=1.1504 mds.coord-1=-0.1045 mds.coord-2=0.0148
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7004 c1.moment-3=1.1667 mds.1=-0.0867 mds.2=0.0111
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7004 c1.moment-3=1.1667 mds.coord-1=-0.0867 mds.coord-2=0.0111
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7228 c1.moment-3=1.2126 mds.1=-0.0365 mds.2=0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7228 c1.moment-3=1.2126 mds.coord-1=-0.0365 mds.coord-2=0.0014
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7431 c1.moment-3=1.2567 mds.1=0.0113 mds.2=-0.0067
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7431 c1.moment-3=1.2567 mds.coord-1=0.0113 mds.coord-2=-0.0067
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7479 c1.moment-3=1.2718 mds.1=0.0272 mds.2=-0.0074
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7479 c1.moment-3=1.2718 mds.coord-1=0.0272 mds.coord-2=-0.0074
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2840 mds.1=0.0381 mds.2=-0.0012
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2840 mds.coord-1=0.0381 mds.coord-2=-0.0012
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7459 c1.moment-3=1.3010 mds.1=0.0548 mds.2=0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7459 c1.moment-3=1.3010 mds.coord-1=0.0548 mds.coord-2=0.0021
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7447 c1.moment-3=1.2933 mds.1=0.0470 mds.2=0.0012
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7447 c1.moment-3=1.2933 mds.coord-1=0.0470 mds.coord-2=0.0012
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7414 c1.moment-3=1.2690 mds.1=0.0227 mds.2=-0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7414 c1.moment-3=1.2690 mds.coord-1=0.0227 mds.coord-2=-0.0019
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7392 c1.moment-3=1.2597 mds.1=0.0132 mds.2=-0.0022
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7392 c1.moment-3=1.2597 mds.coord-1=0.0132 mds.coord-2=-0.0022
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7343 c1.moment-3=1.2515 mds.1=0.0040 mds.2=0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7343 c1.moment-3=1.2515 mds.coord-1=0.0040 mds.coord-2=0.0004
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7317 c1.moment-3=1.2434 mds.1=-0.0045 mds.2=0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7317 c1.moment-3=1.2434 mds.coord-1=-0.0045 mds.coord-2=0.0008
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7293 c1.moment-3=1.2337 mds.1=-0.0145 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7293 c1.moment-3=1.2337 mds.coord-1=-0.0145 mds.coord-2=0.0006
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7282 c1.moment-3=1.2370 mds.1=-0.0116 mds.2=0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2370 mds.coord-1=-0.0116 mds.coord-2=0.0025
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7286 c1.moment-3=1.2457 mds.1=-0.0031 mds.2=0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7286 c1.moment-3=1.2457 mds.coord-1=-0.0031 mds.coord-2=0.0044
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7216 c1.moment-3=1.2355 mds.1=-0.0148 mds.2=0.0086
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7216 c1.moment-3=1.2355 mds.coord-1=-0.0148 mds.coord-2=0.0086
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7149 c1.moment-3=1.2196 mds.1=-0.0318 mds.2=0.0109
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7149 c1.moment-3=1.2196 mds.coord-1=-0.0318 mds.coord-2=0.0109
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7218 c1.moment-3=1.2336 mds.1=-0.0166 mds.2=0.0078
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7218 c1.moment-3=1.2336 mds.coord-1=-0.0166 mds.coord-2=0.0078
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7342 c1.moment-3=1.2633 mds.1=0.0154 mds.2=0.0036
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7342 c1.moment-3=1.2633 mds.coord-1=0.0154 mds.coord-2=0.0036
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7437 c1.moment-3=1.2915 mds.1=0.0451 mds.2=0.0018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7437 c1.moment-3=1.2915 mds.coord-1=0.0451 mds.coord-2=0.0018
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7411 c1.moment-3=1.2832 mds.1=0.0364 mds.2=0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7411 c1.moment-3=1.2832 mds.coord-1=0.0364 mds.coord-2=0.0021
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7335 c1.moment-3=1.2606 mds.1=0.0125 mds.2=0.0036
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7335 c1.moment-3=1.2606 mds.coord-1=0.0125 mds.coord-2=0.0036
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7379 c1.moment-3=1.2806 mds.1=0.0330 mds.2=0.0045
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7379 c1.moment-3=1.2806 mds.coord-1=0.0330 mds.coord-2=0.0045
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.3072 mds.1=0.0605 mds.2=0.0048
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.3072 mds.coord-1=0.0605 mds.coord-2=0.0048
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7406 c1.moment-3=1.2889 mds.1=0.0417 mds.2=0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.2889 mds.coord-1=0.0417 mds.coord-2=0.0041
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7356 c1.moment-3=1.2590 mds.1=0.0115 mds.2=0.0011
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7356 c1.moment-3=1.2590 mds.coord-1=0.0115 mds.coord-2=0.0011
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7421 c1.moment-3=1.2719 mds.1=0.0257 mds.2=-0.0018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2719 mds.coord-1=0.0257 mds.coord-2=-0.0018
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7483 c1.moment-3=1.2904 mds.1=0.0451 mds.2=-0.0029
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7483 c1.moment-3=1.2904 mds.coord-1=0.0451 mds.coord-2=-0.0029
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7469 c1.moment-3=1.2841 mds.1=0.0387 mds.2=-0.0032
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.2841 mds.coord-1=0.0387 mds.coord-2=-0.0032
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2716 mds.1=0.0254 mds.2=-0.0017
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2716 mds.coord-1=0.0254 mds.coord-2=-0.0017
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7418 c1.moment-3=1.2775 mds.1=0.0311 mds.2=-0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7418 c1.moment-3=1.2775 mds.coord-1=0.0311 mds.coord-2=-0.0001
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2909 mds.1=0.0448 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2909 mds.coord-1=0.0448 mds.coord-2=0.0006
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2962 mds.1=0.0499 mds.2=0.0020
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2962 mds.coord-1=0.0499 mds.coord-2=0.0020
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7443 c1.moment-3=1.3009 mds.1=0.0543 mds.2=0.0037
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.3009 mds.coord-1=0.0543 mds.coord-2=0.0037
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7412 c1.moment-3=1.2959 mds.1=0.0486 mds.2=0.0054
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2959 mds.coord-1=0.0486 mds.coord-2=0.0054
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2932 mds.1=0.0459 mds.2=0.0051
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2932 mds.coord-1=0.0459 mds.coord-2=0.0051
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7524 c1.moment-3=1.3166 mds.1=0.0715 mds.2=-0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7524 c1.moment-3=1.3166 mds.coord-1=0.0715 mds.coord-2=-0.0001
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7596 c1.moment-3=1.3196 mds.1=0.0764 mds.2=-0.0063
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7596 c1.moment-3=1.3196 mds.coord-1=0.0764 mds.coord-2=-0.0063
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7609 c1.moment-3=1.3027 mds.1=0.0603 mds.2=-0.0119
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7609 c1.moment-3=1.3027 mds.coord-1=0.0603 mds.coord-2=-0.0119
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7583 c1.moment-3=1.2800 mds.1=0.0378 mds.2=-0.0153
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7583 c1.moment-3=1.2800 mds.coord-1=0.0378 mds.coord-2=-0.0153
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7512 c1.moment-3=1.2649 mds.1=0.0214 mds.2=-0.0124
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7512 c1.moment-3=1.2649 mds.coord-1=0.0214 mds.coord-2=-0.0124
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2513 mds.1=0.0063 mds.2=-0.0091
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2513 mds.coord-1=0.0063 mds.coord-2=-0.0091
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7327 c1.moment-3=1.2380 mds.1=-0.0095 mds.2=-0.0016
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7327 c1.moment-3=1.2380 mds.coord-1=-0.0095 mds.coord-2=-0.0016
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7234 c1.moment-3=1.2235 mds.1=-0.0259 mds.2=0.0036
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7234 c1.moment-3=1.2235 mds.coord-1=-0.0259 mds.coord-2=0.0036
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7217 c1.moment-3=1.2265 mds.1=-0.0234 mds.2=0.0061
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7217 c1.moment-3=1.2265 mds.coord-1=-0.0234 mds.coord-2=0.0061
END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7282 c1.moment-3=1.2502 mds.1=0.0012 mds.2=0.0060
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2502 mds.coord-1=0.0012 mds.coord-2=0.0060
END
diff --git a/regtest/dimred/rt-mds/analysis.0.list_embed.reference b/regtest/dimred/rt-mds/analysis.0.list_embed.reference
index e9dc92e55f32996b0408314867e76622c108fac2..a5abb8160694e3626289e07f7ddf73356daf5331 100644
--- a/regtest/dimred/rt-mds/analysis.0.list_embed.reference
+++ b/regtest/dimred/rt-mds/analysis.0.list_embed.reference
@@ -1,4 +1,4 @@
-#! FIELDS mds.1 mds.2 weight
+#! FIELDS mds.coord-1 mds.coord-2 weight
0.0873 0.0013 1.0000
0.0535 0.0044 1.0000
0.0150 0.0044 1.0000
diff --git a/regtest/dimred/rt-mds/embed.reference b/regtest/dimred/rt-mds/embed.reference
index dd0ecd53ab1dac6275d0c65906e95f98c6343c31..9bbc380e1352c8c598a5044bf2dbb1a280bcb024 100644
--- a/regtest/dimred/rt-mds/embed.reference
+++ b/regtest/dimred/rt-mds/embed.reference
@@ -1,600 +1,600 @@
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7340 c1.moment-3=1.2672 mds.1=0.0594 mds.2=0.0053
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7340 c1.moment-3=1.2672 mds.coord-1=0.0594 mds.coord-2=0.0053
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7371 c1.moment-3=1.2758 mds.1=0.0683 mds.2=0.0034
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2758 mds.coord-1=0.0683 mds.coord-2=0.0034
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7401 c1.moment-3=1.2777 mds.1=0.0705 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.2777 mds.coord-1=0.0705 mds.coord-2=0.0006
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2796 mds.1=0.0729 mds.2=-0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2796 mds.coord-1=0.0729 mds.coord-2=-0.0019
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7497 c1.moment-3=1.2934 mds.1=0.0874 mds.2=-0.0069
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7497 c1.moment-3=1.2934 mds.coord-1=0.0874 mds.coord-2=-0.0069
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7533 c1.moment-3=1.3018 mds.1=0.0961 mds.2=-0.0095
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7533 c1.moment-3=1.3018 mds.coord-1=0.0961 mds.coord-2=-0.0095
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7489 c1.moment-3=1.2928 mds.1=0.0867 mds.2=-0.0062
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7489 c1.moment-3=1.2928 mds.coord-1=0.0867 mds.coord-2=-0.0062
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7417 c1.moment-3=1.2788 mds.1=0.0719 mds.2=-0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7417 c1.moment-3=1.2788 mds.coord-1=0.0719 mds.coord-2=-0.0008
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7360 c1.moment-3=1.2651 mds.1=0.0575 mds.2=0.0031
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7360 c1.moment-3=1.2651 mds.coord-1=0.0575 mds.coord-2=0.0031
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7354 c1.moment-3=1.2628 mds.1=0.0552 mds.2=0.0034
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7354 c1.moment-3=1.2628 mds.coord-1=0.0552 mds.coord-2=0.0034
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7405 c1.moment-3=1.2753 mds.1=0.0682 mds.2=-0.0002
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2753 mds.coord-1=0.0682 mds.coord-2=-0.0002
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7440 c1.moment-3=1.2847 mds.1=0.0781 mds.2=-0.0024
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2847 mds.coord-1=0.0781 mds.coord-2=-0.0024
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2852 mds.1=0.0785 mds.2=-0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2852 mds.coord-1=0.0785 mds.coord-2=-0.0025
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2829 mds.1=0.0763 mds.2=-0.0027
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2829 mds.coord-1=0.0763 mds.coord-2=-0.0027
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7454 c1.moment-3=1.2820 mds.1=0.0755 mds.2=-0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7454 c1.moment-3=1.2820 mds.coord-1=0.0755 mds.coord-2=-0.0041
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7486 c1.moment-3=1.2853 mds.1=0.0792 mds.2=-0.0069
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7486 c1.moment-3=1.2853 mds.coord-1=0.0792 mds.coord-2=-0.0069
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7477 c1.moment-3=1.2840 mds.1=0.0778 mds.2=-0.0062
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2840 mds.coord-1=0.0778 mds.coord-2=-0.0062
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7434 c1.moment-3=1.2795 mds.1=0.0727 mds.2=-0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.2795 mds.coord-1=0.0727 mds.coord-2=-0.0025
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7396 c1.moment-3=1.2798 mds.1=0.0726 mds.2=0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7396 c1.moment-3=1.2798 mds.coord-1=0.0726 mds.coord-2=0.0014
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7384 c1.moment-3=1.2830 mds.1=0.0756 mds.2=0.0030
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7384 c1.moment-3=1.2830 mds.coord-1=0.0756 mds.coord-2=0.0030
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7405 c1.moment-3=1.2893 mds.1=0.0821 mds.2=0.0017
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2893 mds.coord-1=0.0821 mds.coord-2=0.0017
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2886 mds.1=0.0816 mds.2=0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2886 mds.coord-1=0.0816 mds.coord-2=0.0001
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2845 mds.1=0.0774 mds.2=0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2845 mds.coord-1=0.0774 mds.coord-2=0.0008
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2837 mds.1=0.0766 mds.2=0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2837 mds.coord-1=0.0766 mds.coord-2=0.0008
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7429 c1.moment-3=1.2906 mds.1=0.0838 mds.2=-0.0005
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7429 c1.moment-3=1.2906 mds.coord-1=0.0838 mds.coord-2=-0.0005
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7452 c1.moment-3=1.2997 mds.1=0.0931 mds.2=-0.0016
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.2997 mds.coord-1=0.0931 mds.coord-2=-0.0016
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7446 c1.moment-3=1.3004 mds.1=0.0936 mds.2=-0.0010
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3004 mds.coord-1=0.0936 mds.coord-2=-0.0010
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7443 c1.moment-3=1.2990 mds.1=0.0923 mds.2=-0.0009
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.2990 mds.coord-1=0.0923 mds.coord-2=-0.0009
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7440 c1.moment-3=1.2974 mds.1=0.0906 mds.2=-0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2974 mds.coord-1=0.0906 mds.coord-2=-0.0008
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7382 c1.moment-3=1.2780 mds.1=0.0706 mds.2=0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7382 c1.moment-3=1.2780 mds.coord-1=0.0706 mds.coord-2=0.0025
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7352 c1.moment-3=1.2741 mds.1=0.0664 mds.2=0.0050
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7352 c1.moment-3=1.2741 mds.coord-1=0.0664 mds.coord-2=0.0050
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7412 c1.moment-3=1.2972 mds.1=0.0901 mds.2=0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2972 mds.coord-1=0.0901 mds.coord-2=0.0019
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7467 c1.moment-3=1.3125 mds.1=0.1059 mds.2=-0.0015
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7467 c1.moment-3=1.3125 mds.coord-1=0.1059 mds.coord-2=-0.0015
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.coord-1=0.0917 mds.coord-2=0.0006
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2948 mds.1=0.0876 mds.2=0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2948 mds.coord-1=0.0876 mds.coord-2=0.0021
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7446 c1.moment-3=1.3076 mds.1=0.1008 mds.2=-0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3076 mds.coord-1=0.1008 mds.coord-2=-0.0001
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7452 c1.moment-3=1.3022 mds.1=0.0955 mds.2=-0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.3022 mds.coord-1=0.0955 mds.coord-2=-0.0014
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7444 c1.moment-3=1.2925 mds.1=0.0858 mds.2=-0.0018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7444 c1.moment-3=1.2925 mds.coord-1=0.0858 mds.coord-2=-0.0018
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7436 c1.moment-3=1.2963 mds.1=0.0894 mds.2=-0.0005
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7436 c1.moment-3=1.2963 mds.coord-1=0.0894 mds.coord-2=-0.0005
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2992 mds.1=0.0922 mds.2=0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2992 mds.coord-1=0.0922 mds.coord-2=0.0014
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7423 c1.moment-3=1.2987 mds.1=0.0917 mds.2=0.0010
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7423 c1.moment-3=1.2987 mds.coord-1=0.0917 mds.coord-2=0.0010
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7477 c1.moment-3=1.2989 mds.1=0.0925 mds.2=-0.0043
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2989 mds.coord-1=0.0925 mds.coord-2=-0.0043
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7541 c1.moment-3=1.3023 mds.1=0.0967 mds.2=-0.0102
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7541 c1.moment-3=1.3023 mds.coord-1=0.0967 mds.coord-2=-0.0102
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7548 c1.moment-3=1.3129 mds.1=0.1073 mds.2=-0.0096
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7548 c1.moment-3=1.3129 mds.coord-1=0.1073 mds.coord-2=-0.0096
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7499 c1.moment-3=1.3126 mds.1=0.1065 mds.2=-0.0047
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7499 c1.moment-3=1.3126 mds.coord-1=0.1065 mds.coord-2=-0.0047
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7439 c1.moment-3=1.3003 mds.1=0.0935 mds.2=-0.0003
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7439 c1.moment-3=1.3003 mds.coord-1=0.0935 mds.coord-2=-0.0003
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7353 c1.moment-3=1.2745 mds.1=0.0668 mds.2=0.0049
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7353 c1.moment-3=1.2745 mds.coord-1=0.0668 mds.coord-2=0.0049
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7284 c1.moment-3=1.2494 mds.1=0.0411 mds.2=0.0087
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7284 c1.moment-3=1.2494 mds.coord-1=0.0411 mds.coord-2=0.0087
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7242 c1.moment-3=1.2352 mds.1=0.0264 mds.2=0.0110
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7242 c1.moment-3=1.2352 mds.coord-1=0.0264 mds.coord-2=0.0110
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7226 c1.moment-3=1.2344 mds.1=0.0254 mds.2=0.0125
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7226 c1.moment-3=1.2344 mds.coord-1=0.0254 mds.coord-2=0.0125
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7297 c1.moment-3=1.2586 mds.1=0.0503 mds.2=0.0085
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7297 c1.moment-3=1.2586 mds.coord-1=0.0503 mds.coord-2=0.0085
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7419 c1.moment-3=1.2925 mds.1=0.0855 mds.2=0.0007
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2925 mds.coord-1=0.0855 mds.coord-2=0.0007
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7469 c1.moment-3=1.3039 mds.1=0.0975 mds.2=-0.0028
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.3039 mds.coord-1=0.0975 mds.coord-2=-0.0028
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7477 c1.moment-3=1.3047 mds.1=0.0983 mds.2=-0.0035
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.3047 mds.coord-1=0.0983 mds.coord-2=-0.0035
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7487 c1.moment-3=1.3059 mds.1=0.0997 mds.2=-0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7487 c1.moment-3=1.3059 mds.coord-1=0.0997 mds.coord-2=-0.0044
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7449 c1.moment-3=1.2944 mds.1=0.0877 mds.2=-0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7449 c1.moment-3=1.2944 mds.coord-1=0.0877 mds.coord-2=-0.0021
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7328 c1.moment-3=1.2580 mds.1=0.0501 mds.2=0.0053
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7328 c1.moment-3=1.2580 mds.coord-1=0.0501 mds.coord-2=0.0053
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7192 c1.moment-3=1.2197 mds.1=0.0104 mds.2=0.0140
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.2197 mds.coord-1=0.0104 mds.coord-2=0.0140
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7074 c1.moment-3=1.1907 mds.1=-0.0199 mds.2=0.0221
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7074 c1.moment-3=1.1907 mds.coord-1=-0.0199 mds.coord-2=0.0221
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6990 c1.moment-3=1.1698 mds.1=-0.0416 mds.2=0.0277
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6990 c1.moment-3=1.1698 mds.coord-1=-0.0416 mds.coord-2=0.0277
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6895 c1.moment-3=1.1436 mds.1=-0.0688 mds.2=0.0338
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6895 c1.moment-3=1.1436 mds.coord-1=-0.0688 mds.coord-2=0.0338
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6858 c1.moment-3=1.1269 mds.1=-0.0858 mds.2=0.0354
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6858 c1.moment-3=1.1269 mds.coord-1=-0.0858 mds.coord-2=0.0354
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6894 c1.moment-3=1.1226 mds.1=-0.0897 mds.2=0.0313
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6894 c1.moment-3=1.1226 mds.coord-1=-0.0897 mds.coord-2=0.0313
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6950 c1.moment-3=1.1195 mds.1=-0.0920 mds.2=0.0254
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6950 c1.moment-3=1.1195 mds.coord-1=-0.0920 mds.coord-2=0.0254
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6945 c1.moment-3=1.0946 mds.1=-0.1168 mds.2=0.0227
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6945 c1.moment-3=1.0946 mds.coord-1=-0.1168 mds.coord-2=0.0227
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6910 c1.moment-3=1.0669 mds.1=-0.1447 mds.2=0.0227
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6910 c1.moment-3=1.0669 mds.coord-1=-0.1447 mds.coord-2=0.0227
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6892 c1.moment-3=1.0481 mds.1=-0.1636 mds.2=0.0221
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6892 c1.moment-3=1.0481 mds.coord-1=-0.1636 mds.coord-2=0.0221
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6953 c1.moment-3=1.0650 mds.1=-0.1461 mds.2=0.0182
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6953 c1.moment-3=1.0650 mds.coord-1=-0.1461 mds.coord-2=0.0182
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7027 c1.moment-3=1.0891 mds.1=-0.1212 mds.2=0.0139
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7027 c1.moment-3=1.0891 mds.coord-1=-0.1212 mds.coord-2=0.0139
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7164 c1.moment-3=1.1314 mds.1=-0.0775 mds.2=0.0056
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7164 c1.moment-3=1.1314 mds.coord-1=-0.0775 mds.coord-2=0.0056
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7358 c1.moment-3=1.2063 mds.1=-0.0008 mds.2=-0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7358 c1.moment-3=1.2063 mds.coord-1=-0.0008 mds.coord-2=-0.0041
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7415 c1.moment-3=1.2537 mds.1=0.0469 mds.2=-0.0038
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7415 c1.moment-3=1.2537 mds.coord-1=0.0469 mds.coord-2=-0.0038
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7419 c1.moment-3=1.2840 mds.1=0.0771 mds.2=-0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2840 mds.coord-1=0.0771 mds.coord-2=-0.0004
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0005
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.coord-1=0.0917 mds.coord-2=0.0005
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7359 c1.moment-3=1.2732 mds.1=0.0656 mds.2=0.0042
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7359 c1.moment-3=1.2732 mds.coord-1=0.0656 mds.coord-2=0.0042
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7200 c1.moment-3=1.2057 mds.1=-0.0034 mds.2=0.0115
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7200 c1.moment-3=1.2057 mds.coord-1=-0.0034 mds.coord-2=0.0115
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7064 c1.moment-3=1.1200 mds.1=-0.0901 mds.2=0.0141
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7064 c1.moment-3=1.1200 mds.coord-1=-0.0901 mds.coord-2=0.0141
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7024 c1.moment-3=1.0315 mds.1=-0.1784 mds.2=0.0069
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7024 c1.moment-3=1.0315 mds.coord-1=-0.1784 mds.coord-2=0.0069
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7109 c1.moment-3=0.9832 mds.1=-0.2253 mds.2=-0.0077
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7109 c1.moment-3=0.9832 mds.coord-1=-0.2253 mds.coord-2=-0.0077
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7264 c1.moment-3=0.9692 mds.1=-0.2372 mds.2=-0.0248
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7264 c1.moment-3=0.9692 mds.coord-1=-0.2372 mds.coord-2=-0.0248
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7456 c1.moment-3=0.9624 mds.1=-0.2415 mds.2=-0.0448
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7456 c1.moment-3=0.9624 mds.coord-1=-0.2415 mds.coord-2=-0.0448
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7529 c1.moment-3=0.9466 mds.1=-0.2562 mds.2=-0.0539
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7529 c1.moment-3=0.9466 mds.coord-1=-0.2562 mds.coord-2=-0.0539
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7381 c1.moment-3=0.9144 mds.1=-0.2901 mds.2=-0.0433
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7381 c1.moment-3=0.9144 mds.coord-1=-0.2901 mds.coord-2=-0.0433
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7130 c1.moment-3=0.8902 mds.1=-0.3173 mds.2=-0.0215
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7130 c1.moment-3=0.8902 mds.coord-1=-0.3173 mds.coord-2=-0.0215
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6829 c1.moment-3=0.8996 mds.1=-0.3117 mds.2=0.0096
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6829 c1.moment-3=0.8996 mds.coord-1=-0.3117 mds.coord-2=0.0096
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6651 c1.moment-3=0.9352 mds.1=-0.2787 mds.2=0.0317
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6651 c1.moment-3=0.9352 mds.coord-1=-0.2787 mds.coord-2=0.0317
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6656 c1.moment-3=0.9823 mds.1=-0.2319 mds.2=0.0372
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6656 c1.moment-3=0.9823 mds.coord-1=-0.2319 mds.coord-2=0.0372
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6776 c1.moment-3=1.0233 mds.1=-0.1897 mds.2=0.0305
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6776 c1.moment-3=1.0233 mds.coord-1=-0.1897 mds.coord-2=0.0305
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6975 c1.moment-3=1.0515 mds.1=-0.1592 mds.2=0.0142
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6975 c1.moment-3=1.0515 mds.coord-1=-0.1592 mds.coord-2=0.0142
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7213 c1.moment-3=1.0868 mds.1=-0.1211 mds.2=-0.0049
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7213 c1.moment-3=1.0868 mds.coord-1=-0.1211 mds.coord-2=-0.0049
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7345 c1.moment-3=1.1105 mds.1=-0.0960 mds.2=-0.0150
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7345 c1.moment-3=1.1105 mds.coord-1=-0.0960 mds.coord-2=-0.0150
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7372 c1.moment-3=1.1221 mds.1=-0.0842 mds.2=-0.0162
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7372 c1.moment-3=1.1221 mds.coord-1=-0.0842 mds.coord-2=-0.0162
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7401 c1.moment-3=1.1246 mds.1=-0.0813 mds.2=-0.0187
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.1246 mds.coord-1=-0.0813 mds.coord-2=-0.0187
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7406 c1.moment-3=1.1235 mds.1=-0.0823 mds.2=-0.0193
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.1235 mds.coord-1=-0.0823 mds.coord-2=-0.0193
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7398 c1.moment-3=1.1287 mds.1=-0.0773 mds.2=-0.0179
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7398 c1.moment-3=1.1287 mds.coord-1=-0.0773 mds.coord-2=-0.0179
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7440 c1.moment-3=1.1435 mds.1=-0.0621 mds.2=-0.0202
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.1435 mds.coord-1=-0.0621 mds.coord-2=-0.0202
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7475 c1.moment-3=1.1604 mds.1=-0.0449 mds.2=-0.0215
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7475 c1.moment-3=1.1604 mds.coord-1=-0.0449 mds.coord-2=-0.0215
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7589 c1.moment-3=1.1770 mds.1=-0.0269 mds.2=-0.0307
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7589 c1.moment-3=1.1770 mds.coord-1=-0.0269 mds.coord-2=-0.0307
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7673 c1.moment-3=1.1955 mds.1=-0.0075 mds.2=-0.0368
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7673 c1.moment-3=1.1955 mds.coord-1=-0.0075 mds.coord-2=-0.0368
END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7690 c1.moment-3=1.2297 mds.1=0.0266 mds.2=-0.0342
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7690 c1.moment-3=1.2297 mds.coord-1=0.0266 mds.coord-2=-0.0342
END
diff --git a/regtest/dimred/rt-mds/list_embed.reference b/regtest/dimred/rt-mds/list_embed.reference
index d80ef7d424526d020c2b14246e56bb6813337cf4..efb3c8052c77b219b9f4340315eedf4f7653dd79 100644
--- a/regtest/dimred/rt-mds/list_embed.reference
+++ b/regtest/dimred/rt-mds/list_embed.reference
@@ -1,4 +1,4 @@
-#! FIELDS mds.1 mds.2 weight
+#! FIELDS mds.coord-1 mds.coord-2 weight
0.0594 0.0053 1.0000
0.0683 0.0034 1.0000
0.0705 0.0006 1.0000
diff --git a/regtest/dimred/rt-mds/plumed.dat b/regtest/dimred/rt-mds/plumed.dat
index e5d8f7a0451b9b695f965fae64833a89cd769d31..4e3e03a8ec4a665b95ee096ca5bc709221a45148 100755
--- a/regtest/dimred/rt-mds/plumed.dat
+++ b/regtest/dimred/rt-mds/plumed.dat
@@ -22,5 +22,5 @@ oo: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=oo NLOW_DIM=2
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds ARG=mds.1,mds.2 FILE=list_embed FMT=%8.4f STRIDE=1000
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds ARG=mds.* FILE=list_embed FMT=%8.4f STRIDE=1000
OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=mds FILE=embed FMT=%8.4f STRIDE=1000
diff --git a/regtest/dimred/rt-mds2/analysis.0.embed.reference b/regtest/dimred/rt-mds2/analysis.0.embed.reference
index 992bd5b8fdc6f51c3cfe253c58be3ad176916194..87161e66c7d2a066848933a7e729437f9cc09694 100644
--- a/regtest/dimred/rt-mds2/analysis.0.embed.reference
+++ b/regtest/dimred/rt-mds2/analysis.0.embed.reference
@@ -1,8 +1,8 @@
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7551 c1.moment-3=1.3322 mds.1=0.0873 mds.2=0.0013
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7551 c1.moment-3=1.3322 mds.coord-1=0.0873 mds.coord-2=0.0013
ATOM 1 X RES 0 7.395 -2.700 0.000 1.00 1.00
ATOM 2 X RES 1 7.831 -0.700 0.000 1.00 1.00
ATOM 3 X RES 2 7.102 -1.599 0.000 1.00 1.00
@@ -14,8 +14,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7434 c1.moment-3=1.3003 mds.1=0.0535 mds.2=0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.3003 mds.coord-1=0.0535 mds.coord-2=0.0044
ATOM 1 X RES 0 7.425 -2.697 0.000 1.00 1.00
ATOM 2 X RES 1 7.847 -0.658 0.000 1.00 1.00
ATOM 3 X RES 2 7.102 -1.585 0.000 1.00 1.00
@@ -27,8 +27,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7333 c1.moment-3=1.2632 mds.1=0.0150 mds.2=0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7333 c1.moment-3=1.2632 mds.coord-1=0.0150 mds.coord-2=0.0044
ATOM 1 X RES 0 7.468 -2.685 0.000 1.00 1.00
ATOM 2 X RES 1 7.864 -0.624 0.000 1.00 1.00
ATOM 3 X RES 2 7.107 -1.563 0.000 1.00 1.00
@@ -40,8 +40,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7283 c1.moment-3=1.2349 mds.1=-0.0136 mds.2=0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7283 c1.moment-3=1.2349 mds.coord-1=-0.0136 mds.coord-2=0.0019
ATOM 1 X RES 0 7.504 -2.668 0.000 1.00 1.00
ATOM 2 X RES 1 7.877 -0.600 0.000 1.00 1.00
ATOM 3 X RES 2 7.103 -1.539 0.000 1.00 1.00
@@ -53,8 +53,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7268 c1.moment-3=1.2175 mds.1=-0.0308 mds.2=-0.0012
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7268 c1.moment-3=1.2175 mds.coord-1=-0.0308 mds.coord-2=-0.0012
ATOM 1 X RES 0 7.534 -2.652 0.000 1.00 1.00
ATOM 2 X RES 1 7.889 -0.588 0.000 1.00 1.00
ATOM 3 X RES 2 7.080 -1.523 0.000 1.00 1.00
@@ -66,8 +66,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7262 c1.moment-3=1.2128 mds.1=-0.0355 mds.2=-0.0018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7262 c1.moment-3=1.2128 mds.coord-1=-0.0355 mds.coord-2=-0.0018
ATOM 1 X RES 0 7.558 -2.634 0.000 1.00 1.00
ATOM 2 X RES 1 7.900 -0.585 0.000 1.00 1.00
ATOM 3 X RES 2 7.058 -1.517 0.000 1.00 1.00
@@ -79,8 +79,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7327 c1.moment-3=1.2385 mds.1=-0.0090 mds.2=-0.0015
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7327 c1.moment-3=1.2385 mds.coord-1=-0.0090 mds.coord-2=-0.0015
ATOM 1 X RES 0 7.567 -2.616 0.000 1.00 1.00
ATOM 2 X RES 1 7.902 -0.593 0.000 1.00 1.00
ATOM 3 X RES 2 7.061 -1.522 0.000 1.00 1.00
@@ -92,8 +92,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7371 c1.moment-3=1.2616 mds.1=0.0145 mds.2=0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2616 mds.coord-1=0.0145 mds.coord-2=0.0004
ATOM 1 X RES 0 7.574 -2.586 0.000 1.00 1.00
ATOM 2 X RES 1 7.895 -0.601 0.000 1.00 1.00
ATOM 3 X RES 2 7.072 -1.533 0.000 1.00 1.00
@@ -105,8 +105,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7366 c1.moment-3=1.2666 mds.1=0.0191 mds.2=0.0022
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7366 c1.moment-3=1.2666 mds.coord-1=0.0191 mds.coord-2=0.0022
ATOM 1 X RES 0 7.566 -2.543 0.000 1.00 1.00
ATOM 2 X RES 1 7.878 -0.607 0.000 1.00 1.00
ATOM 3 X RES 2 7.077 -1.529 0.000 1.00 1.00
@@ -118,8 +118,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7394 c1.moment-3=1.2748 mds.1=0.0278 mds.2=0.0015
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7394 c1.moment-3=1.2748 mds.coord-1=0.0278 mds.coord-2=0.0015
ATOM 1 X RES 0 7.541 -2.499 0.000 1.00 1.00
ATOM 2 X RES 1 7.844 -0.608 0.000 1.00 1.00
ATOM 3 X RES 2 7.094 -1.499 0.000 1.00 1.00
@@ -131,8 +131,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7365 c1.moment-3=1.2562 mds.1=0.0091 mds.2=-0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7365 c1.moment-3=1.2562 mds.coord-1=0.0091 mds.coord-2=-0.0004
ATOM 1 X RES 0 7.503 -2.456 0.000 1.00 1.00
ATOM 2 X RES 1 7.807 -0.606 0.000 1.00 1.00
ATOM 3 X RES 2 7.118 -1.460 0.000 1.00 1.00
@@ -144,8 +144,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7255 c1.moment-3=1.2126 mds.1=-0.0359 mds.2=-0.0012
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7255 c1.moment-3=1.2126 mds.coord-1=-0.0359 mds.coord-2=-0.0012
ATOM 1 X RES 0 7.481 -2.422 0.000 1.00 1.00
ATOM 2 X RES 1 7.775 -0.608 0.000 1.00 1.00
ATOM 3 X RES 2 7.135 -1.421 0.000 1.00 1.00
@@ -157,8 +157,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7193 c1.moment-3=1.1955 mds.1=-0.0540 mds.2=0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7193 c1.moment-3=1.1955 mds.coord-1=-0.0540 mds.coord-2=0.0004
ATOM 1 X RES 0 7.473 -2.404 0.000 1.00 1.00
ATOM 2 X RES 1 7.759 -0.594 0.000 1.00 1.00
ATOM 3 X RES 2 7.137 -1.404 0.000 1.00 1.00
@@ -170,8 +170,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7286 c1.moment-3=1.2156 mds.1=-0.0322 mds.2=-0.0034
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7286 c1.moment-3=1.2156 mds.coord-1=-0.0322 mds.coord-2=-0.0034
ATOM 1 X RES 0 7.477 -2.400 0.000 1.00 1.00
ATOM 2 X RES 1 7.770 -0.553 0.000 1.00 1.00
ATOM 3 X RES 2 7.124 -1.410 0.000 1.00 1.00
@@ -183,8 +183,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7429 c1.moment-3=1.2239 mds.1=-0.0205 mds.2=-0.0150
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7429 c1.moment-3=1.2239 mds.coord-1=-0.0205 mds.coord-2=-0.0150
ATOM 1 X RES 0 7.497 -2.411 0.000 1.00 1.00
ATOM 2 X RES 1 7.774 -0.505 0.000 1.00 1.00
ATOM 3 X RES 2 7.106 -1.429 0.000 1.00 1.00
@@ -196,8 +196,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7542 c1.moment-3=1.2128 mds.1=-0.0282 mds.2=-0.0289
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7542 c1.moment-3=1.2128 mds.coord-1=-0.0282 mds.coord-2=-0.0289
ATOM 1 X RES 0 7.528 -2.441 0.000 1.00 1.00
ATOM 2 X RES 1 7.762 -0.462 0.000 1.00 1.00
ATOM 3 X RES 2 7.095 -1.437 0.000 1.00 1.00
@@ -209,8 +209,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7544 c1.moment-3=1.1871 mds.1=-0.0530 mds.2=-0.0358
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7544 c1.moment-3=1.1871 mds.coord-1=-0.0530 mds.coord-2=-0.0358
ATOM 1 X RES 0 7.558 -2.468 0.000 1.00 1.00
ATOM 2 X RES 1 7.742 -0.427 0.000 1.00 1.00
ATOM 3 X RES 2 7.093 -1.439 0.000 1.00 1.00
@@ -222,8 +222,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7438 c1.moment-3=1.1652 mds.1=-0.0769 mds.2=-0.0312
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7438 c1.moment-3=1.1652 mds.coord-1=-0.0769 mds.coord-2=-0.0312
ATOM 1 X RES 0 7.586 -2.485 0.000 1.00 1.00
ATOM 2 X RES 1 7.716 -0.404 0.000 1.00 1.00
ATOM 3 X RES 2 7.095 -1.429 0.000 1.00 1.00
@@ -235,8 +235,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7355 c1.moment-3=1.1546 mds.1=-0.0893 mds.2=-0.0259
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7355 c1.moment-3=1.1546 mds.coord-1=-0.0893 mds.coord-2=-0.0259
ATOM 1 X RES 0 7.598 -2.492 0.000 1.00 1.00
ATOM 2 X RES 1 7.688 -0.394 0.000 1.00 1.00
ATOM 3 X RES 2 7.102 -1.416 0.000 1.00 1.00
@@ -248,8 +248,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7393 c1.moment-3=1.1739 mds.1=-0.0697 mds.2=-0.0246
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7393 c1.moment-3=1.1739 mds.coord-1=-0.0697 mds.coord-2=-0.0246
ATOM 1 X RES 0 7.602 -2.490 0.000 1.00 1.00
ATOM 2 X RES 1 7.662 -0.389 0.000 1.00 1.00
ATOM 3 X RES 2 7.116 -1.413 0.000 1.00 1.00
@@ -261,8 +261,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2133 mds.1=-0.0301 mds.2=-0.0196
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2133 mds.coord-1=-0.0301 mds.coord-2=-0.0196
ATOM 1 X RES 0 7.600 -2.483 0.000 1.00 1.00
ATOM 2 X RES 1 7.655 -0.399 0.000 1.00 1.00
ATOM 3 X RES 2 7.135 -1.409 0.000 1.00 1.00
@@ -274,8 +274,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7430 c1.moment-3=1.2547 mds.1=0.0093 mds.2=-0.0072
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7430 c1.moment-3=1.2547 mds.coord-1=0.0093 mds.coord-2=-0.0072
ATOM 1 X RES 0 7.602 -2.468 0.000 1.00 1.00
ATOM 2 X RES 1 7.686 -0.420 0.000 1.00 1.00
ATOM 3 X RES 2 7.160 -1.408 0.000 1.00 1.00
@@ -287,8 +287,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7400 c1.moment-3=1.2742 mds.1=0.0274 mds.2=0.0009
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7400 c1.moment-3=1.2742 mds.coord-1=0.0274 mds.coord-2=0.0009
ATOM 1 X RES 0 7.610 -2.449 0.000 1.00 1.00
ATOM 2 X RES 1 7.730 -0.446 0.000 1.00 1.00
ATOM 3 X RES 2 7.180 -1.412 0.000 1.00 1.00
@@ -300,8 +300,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7400 c1.moment-3=1.2770 mds.1=0.0301 mds.2=0.0016
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7400 c1.moment-3=1.2770 mds.coord-1=0.0301 mds.coord-2=0.0016
ATOM 1 X RES 0 7.618 -2.427 0.000 1.00 1.00
ATOM 2 X RES 1 7.779 -0.475 0.000 1.00 1.00
ATOM 3 X RES 2 7.185 -1.414 0.000 1.00 1.00
@@ -313,8 +313,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7438 c1.moment-3=1.2723 mds.1=0.0265 mds.2=-0.0033
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7438 c1.moment-3=1.2723 mds.coord-1=0.0265 mds.coord-2=-0.0033
ATOM 1 X RES 0 7.617 -2.414 0.000 1.00 1.00
ATOM 2 X RES 1 7.822 -0.500 0.000 1.00 1.00
ATOM 3 X RES 2 7.180 -1.405 0.000 1.00 1.00
@@ -326,8 +326,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7501 c1.moment-3=1.2879 mds.1=0.0433 mds.2=-0.0053
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7501 c1.moment-3=1.2879 mds.coord-1=0.0433 mds.coord-2=-0.0053
ATOM 1 X RES 0 7.617 -2.412 0.000 1.00 1.00
ATOM 2 X RES 1 7.857 -0.514 0.000 1.00 1.00
ATOM 3 X RES 2 7.172 -1.374 0.000 1.00 1.00
@@ -339,8 +339,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7489 c1.moment-3=1.2967 mds.1=0.0514 mds.2=-0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7489 c1.moment-3=1.2967 mds.coord-1=0.0514 mds.coord-2=-0.0019
ATOM 1 X RES 0 7.629 -2.413 0.000 1.00 1.00
ATOM 2 X RES 1 7.874 -0.513 0.000 1.00 1.00
ATOM 3 X RES 2 7.169 -1.316 0.000 1.00 1.00
@@ -352,8 +352,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7365 c1.moment-3=1.2698 mds.1=0.0222 mds.2=0.0031
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7365 c1.moment-3=1.2698 mds.coord-1=0.0222 mds.coord-2=0.0031
ATOM 1 X RES 0 7.654 -2.414 0.000 1.00 1.00
ATOM 2 X RES 1 7.883 -0.479 0.000 1.00 1.00
ATOM 3 X RES 2 7.165 -1.273 0.000 1.00 1.00
@@ -365,8 +365,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7245 c1.moment-3=1.2366 mds.1=-0.0129 mds.2=0.0061
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7245 c1.moment-3=1.2366 mds.coord-1=-0.0129 mds.coord-2=0.0061
ATOM 1 X RES 0 7.689 -2.411 0.000 1.00 1.00
ATOM 2 X RES 1 7.900 -0.433 0.000 1.00 1.00
ATOM 3 X RES 2 7.155 -1.253 0.000 1.00 1.00
@@ -378,8 +378,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7172 c1.moment-3=1.2186 mds.1=-0.0322 mds.2=0.0084
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7172 c1.moment-3=1.2186 mds.coord-1=-0.0322 mds.coord-2=0.0084
ATOM 1 X RES 0 7.725 -2.407 0.000 1.00 1.00
ATOM 2 X RES 1 7.915 -0.380 0.000 1.00 1.00
ATOM 3 X RES 2 7.154 -1.250 0.000 1.00 1.00
@@ -391,8 +391,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7168 c1.moment-3=1.2153 mds.1=-0.0355 mds.2=0.0080
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7168 c1.moment-3=1.2153 mds.coord-1=-0.0355 mds.coord-2=0.0080
ATOM 1 X RES 0 7.755 -2.411 0.000 1.00 1.00
ATOM 2 X RES 1 7.922 -0.338 0.000 1.00 1.00
ATOM 3 X RES 2 7.163 -1.263 0.000 1.00 1.00
@@ -404,8 +404,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7185 c1.moment-3=1.2168 mds.1=-0.0337 mds.2=0.0067
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7185 c1.moment-3=1.2168 mds.coord-1=-0.0337 mds.coord-2=0.0067
ATOM 1 X RES 0 7.771 -2.421 0.000 1.00 1.00
ATOM 2 X RES 1 7.917 -0.317 0.000 1.00 1.00
ATOM 3 X RES 2 7.181 -1.278 0.000 1.00 1.00
@@ -417,8 +417,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7211 c1.moment-3=1.2191 mds.1=-0.0308 mds.2=0.0047
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7211 c1.moment-3=1.2191 mds.coord-1=-0.0308 mds.coord-2=0.0047
ATOM 1 X RES 0 7.778 -2.427 0.000 1.00 1.00
ATOM 2 X RES 1 7.915 -0.301 0.000 1.00 1.00
ATOM 3 X RES 2 7.209 -1.287 0.000 1.00 1.00
@@ -430,8 +430,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7255 c1.moment-3=1.2235 mds.1=-0.0253 mds.2=0.0016
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7255 c1.moment-3=1.2235 mds.coord-1=-0.0253 mds.coord-2=0.0016
ATOM 1 X RES 0 7.776 -2.421 0.000 1.00 1.00
ATOM 2 X RES 1 7.923 -0.294 0.000 1.00 1.00
ATOM 3 X RES 2 7.239 -1.280 0.000 1.00 1.00
@@ -443,8 +443,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7323 c1.moment-3=1.2343 mds.1=-0.0132 mds.2=-0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7323 c1.moment-3=1.2343 mds.coord-1=-0.0132 mds.coord-2=-0.0021
ATOM 1 X RES 0 7.767 -2.405 0.000 1.00 1.00
ATOM 2 X RES 1 7.929 -0.300 0.000 1.00 1.00
ATOM 3 X RES 2 7.258 -1.258 0.000 1.00 1.00
@@ -456,8 +456,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7377 c1.moment-3=1.2506 mds.1=0.0040 mds.2=-0.0031
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7377 c1.moment-3=1.2506 mds.coord-1=0.0040 mds.coord-2=-0.0031
ATOM 1 X RES 0 7.762 -2.375 0.000 1.00 1.00
ATOM 2 X RES 1 7.939 -0.310 0.000 1.00 1.00
ATOM 3 X RES 2 7.254 -1.223 0.000 1.00 1.00
@@ -469,8 +469,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7354 c1.moment-3=1.2582 mds.1=0.0107 mds.2=0.0011
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7354 c1.moment-3=1.2582 mds.coord-1=0.0107 mds.coord-2=0.0011
ATOM 1 X RES 0 7.757 -2.332 0.000 1.00 1.00
ATOM 2 X RES 1 7.939 -0.308 0.000 1.00 1.00
ATOM 3 X RES 2 7.234 -1.190 0.000 1.00 1.00
@@ -482,8 +482,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7357 c1.moment-3=1.2780 mds.1=0.0299 mds.2=0.0060
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7357 c1.moment-3=1.2780 mds.coord-1=0.0299 mds.coord-2=0.0060
ATOM 1 X RES 0 7.746 -2.278 0.000 1.00 1.00
ATOM 2 X RES 1 7.941 -0.297 0.000 1.00 1.00
ATOM 3 X RES 2 7.231 -1.173 0.000 1.00 1.00
@@ -495,8 +495,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7410 c1.moment-3=1.3015 mds.1=0.0540 mds.2=0.0070
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7410 c1.moment-3=1.3015 mds.coord-1=0.0540 mds.coord-2=0.0070
ATOM 1 X RES 0 7.742 -2.223 0.000 1.00 1.00
ATOM 2 X RES 1 7.947 -0.284 0.000 1.00 1.00
ATOM 3 X RES 2 7.247 -1.160 0.000 1.00 1.00
@@ -508,8 +508,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7468 c1.moment-3=1.3114 mds.1=0.0650 mds.2=0.0039
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7468 c1.moment-3=1.3114 mds.coord-1=0.0650 mds.coord-2=0.0039
ATOM 1 X RES 0 7.737 -2.169 0.000 1.00 1.00
ATOM 2 X RES 1 7.948 -0.269 0.000 1.00 1.00
ATOM 3 X RES 2 7.279 -1.156 0.000 1.00 1.00
@@ -521,8 +521,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7421 c1.moment-3=1.2882 mds.1=0.0415 mds.2=0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2882 mds.coord-1=0.0415 mds.coord-2=0.0025
ATOM 1 X RES 0 7.733 -2.125 0.000 1.00 1.00
ATOM 2 X RES 1 7.949 -0.253 0.000 1.00 1.00
ATOM 3 X RES 2 7.306 -1.156 0.000 1.00 1.00
@@ -534,8 +534,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7325 c1.moment-3=1.2555 mds.1=0.0074 mds.2=0.0033
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7325 c1.moment-3=1.2555 mds.coord-1=0.0074 mds.coord-2=0.0033
ATOM 1 X RES 0 7.726 -2.101 0.000 1.00 1.00
ATOM 2 X RES 1 7.966 -0.237 0.000 1.00 1.00
ATOM 3 X RES 2 7.316 -1.141 0.000 1.00 1.00
@@ -547,8 +547,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7232 c1.moment-3=1.2312 mds.1=-0.0185 mds.2=0.0059
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7232 c1.moment-3=1.2312 mds.coord-1=-0.0185 mds.coord-2=0.0059
ATOM 1 X RES 0 7.720 -2.104 0.000 1.00 1.00
ATOM 2 X RES 1 7.986 -0.232 0.000 1.00 1.00
ATOM 3 X RES 2 7.311 -1.103 0.000 1.00 1.00
@@ -560,8 +560,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7158 c1.moment-3=1.2096 mds.1=-0.0413 mds.2=0.0073
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7158 c1.moment-3=1.2096 mds.coord-1=-0.0413 mds.coord-2=0.0073
ATOM 1 X RES 0 7.716 -2.111 0.000 1.00 1.00
ATOM 2 X RES 1 8.003 -0.233 0.000 1.00 1.00
ATOM 3 X RES 2 7.294 -1.069 0.000 1.00 1.00
@@ -573,8 +573,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7123 c1.moment-3=1.1966 mds.1=-0.0548 mds.2=0.0074
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7123 c1.moment-3=1.1966 mds.coord-1=-0.0548 mds.coord-2=0.0074
ATOM 1 X RES 0 7.720 -2.104 0.000 1.00 1.00
ATOM 2 X RES 1 8.015 -0.243 0.000 1.00 1.00
ATOM 3 X RES 2 7.281 -1.053 0.000 1.00 1.00
@@ -586,8 +586,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7197 c1.moment-3=1.2114 mds.1=-0.0385 mds.2=0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7197 c1.moment-3=1.2114 mds.coord-1=-0.0385 mds.coord-2=0.0041
ATOM 1 X RES 0 7.726 -2.086 0.000 1.00 1.00
ATOM 2 X RES 1 8.019 -0.249 0.000 1.00 1.00
ATOM 3 X RES 2 7.274 -1.061 0.000 1.00 1.00
@@ -599,8 +599,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7243 c1.moment-3=1.2104 mds.1=-0.0383 mds.2=-0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7243 c1.moment-3=1.2104 mds.coord-1=-0.0383 mds.coord-2=-0.0006
ATOM 1 X RES 0 7.728 -2.070 0.000 1.00 1.00
ATOM 2 X RES 1 8.011 -0.252 0.000 1.00 1.00
ATOM 3 X RES 2 7.249 -1.086 0.000 1.00 1.00
@@ -612,8 +612,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7192 c1.moment-3=1.1910 mds.1=-0.0584 mds.2=-0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.1910 mds.coord-1=-0.0584 mds.coord-2=-0.0008
ATOM 1 X RES 0 7.744 -2.055 0.000 1.00 1.00
ATOM 2 X RES 1 7.996 -0.250 0.000 1.00 1.00
ATOM 3 X RES 2 7.228 -1.101 0.000 1.00 1.00
@@ -625,8 +625,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7162 c1.moment-3=1.1918 mds.1=-0.0584 mds.2=0.0023
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7162 c1.moment-3=1.1918 mds.coord-1=-0.0584 mds.coord-2=0.0023
ATOM 1 X RES 0 7.760 -2.039 0.000 1.00 1.00
ATOM 2 X RES 1 7.975 -0.245 0.000 1.00 1.00
ATOM 3 X RES 2 7.219 -1.084 0.000 1.00 1.00
@@ -638,8 +638,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7105 c1.moment-3=1.1965 mds.1=-0.0553 mds.2=0.0090
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7105 c1.moment-3=1.1965 mds.coord-1=-0.0553 mds.coord-2=0.0090
ATOM 1 X RES 0 7.777 -2.025 0.000 1.00 1.00
ATOM 2 X RES 1 7.949 -0.243 0.000 1.00 1.00
ATOM 3 X RES 2 7.214 -1.053 0.000 1.00 1.00
@@ -651,8 +651,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6995 c1.moment-3=1.1768 mds.1=-0.0772 mds.2=0.0146
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6995 c1.moment-3=1.1768 mds.coord-1=-0.0772 mds.coord-2=0.0146
ATOM 1 X RES 0 7.788 -2.016 0.000 1.00 1.00
ATOM 2 X RES 1 7.916 -0.240 0.000 1.00 1.00
ATOM 3 X RES 2 7.214 -1.028 0.000 1.00 1.00
@@ -664,8 +664,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6988 c1.moment-3=1.1785 mds.1=-0.0757 mds.2=0.0157
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1785 mds.coord-1=-0.0757 mds.coord-2=0.0157
ATOM 1 X RES 0 7.793 -2.020 0.000 1.00 1.00
ATOM 2 X RES 1 7.889 -0.225 0.000 1.00 1.00
ATOM 3 X RES 2 7.198 -1.037 0.000 1.00 1.00
@@ -677,8 +677,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7030 c1.moment-3=1.1891 mds.1=-0.0644 mds.2=0.0144
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7030 c1.moment-3=1.1891 mds.coord-1=-0.0644 mds.coord-2=0.0144
ATOM 1 X RES 0 7.790 -2.030 0.000 1.00 1.00
ATOM 2 X RES 1 7.863 -0.204 0.000 1.00 1.00
ATOM 3 X RES 2 7.182 -1.074 0.000 1.00 1.00
@@ -690,8 +690,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6988 c1.moment-3=1.1724 mds.1=-0.0816 mds.2=0.0141
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1724 mds.coord-1=-0.0816 mds.coord-2=0.0141
ATOM 1 X RES 0 7.777 -2.034 0.000 1.00 1.00
ATOM 2 X RES 1 7.833 -0.189 0.000 1.00 1.00
ATOM 3 X RES 2 7.167 -1.116 0.000 1.00 1.00
@@ -703,8 +703,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6922 c1.moment-3=1.1504 mds.1=-0.1045 mds.2=0.0148
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6922 c1.moment-3=1.1504 mds.coord-1=-0.1045 mds.coord-2=0.0148
ATOM 1 X RES 0 7.765 -2.045 0.000 1.00 1.00
ATOM 2 X RES 1 7.806 -0.180 0.000 1.00 1.00
ATOM 3 X RES 2 7.163 -1.151 0.000 1.00 1.00
@@ -716,8 +716,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7004 c1.moment-3=1.1667 mds.1=-0.0867 mds.2=0.0111
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7004 c1.moment-3=1.1667 mds.coord-1=-0.0867 mds.coord-2=0.0111
ATOM 1 X RES 0 7.752 -2.062 0.000 1.00 1.00
ATOM 2 X RES 1 7.775 -0.169 0.000 1.00 1.00
ATOM 3 X RES 2 7.170 -1.165 0.000 1.00 1.00
@@ -729,8 +729,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7228 c1.moment-3=1.2126 mds.1=-0.0365 mds.2=0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7228 c1.moment-3=1.2126 mds.coord-1=-0.0365 mds.coord-2=0.0014
ATOM 1 X RES 0 7.749 -2.080 0.000 1.00 1.00
ATOM 2 X RES 1 7.740 -0.162 0.000 1.00 1.00
ATOM 3 X RES 2 7.169 -1.153 0.000 1.00 1.00
@@ -742,8 +742,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7431 c1.moment-3=1.2567 mds.1=0.0113 mds.2=-0.0067
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7431 c1.moment-3=1.2567 mds.coord-1=0.0113 mds.coord-2=-0.0067
ATOM 1 X RES 0 7.741 -2.104 0.000 1.00 1.00
ATOM 2 X RES 1 7.720 -0.163 0.000 1.00 1.00
ATOM 3 X RES 2 7.158 -1.132 0.000 1.00 1.00
@@ -755,8 +755,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7479 c1.moment-3=1.2718 mds.1=0.0272 mds.2=-0.0074
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7479 c1.moment-3=1.2718 mds.coord-1=0.0272 mds.coord-2=-0.0074
ATOM 1 X RES 0 7.731 -2.121 0.000 1.00 1.00
ATOM 2 X RES 1 7.740 -0.169 0.000 1.00 1.00
ATOM 3 X RES 2 7.142 -1.110 0.000 1.00 1.00
@@ -768,8 +768,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2840 mds.1=0.0381 mds.2=-0.0012
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2840 mds.coord-1=0.0381 mds.coord-2=-0.0012
ATOM 1 X RES 0 7.715 -2.126 0.000 1.00 1.00
ATOM 2 X RES 1 7.793 -0.175 0.000 1.00 1.00
ATOM 3 X RES 2 7.134 -1.096 0.000 1.00 1.00
@@ -781,8 +781,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7459 c1.moment-3=1.3010 mds.1=0.0548 mds.2=0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7459 c1.moment-3=1.3010 mds.coord-1=0.0548 mds.coord-2=0.0021
ATOM 1 X RES 0 7.702 -2.123 0.000 1.00 1.00
ATOM 2 X RES 1 7.828 -0.178 0.000 1.00 1.00
ATOM 3 X RES 2 7.143 -1.092 0.000 1.00 1.00
@@ -794,8 +794,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7447 c1.moment-3=1.2933 mds.1=0.0470 mds.2=0.0012
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7447 c1.moment-3=1.2933 mds.coord-1=0.0470 mds.coord-2=0.0012
ATOM 1 X RES 0 7.691 -2.120 0.000 1.00 1.00
ATOM 2 X RES 1 7.839 -0.165 0.000 1.00 1.00
ATOM 3 X RES 2 7.167 -1.100 0.000 1.00 1.00
@@ -807,8 +807,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7414 c1.moment-3=1.2690 mds.1=0.0227 mds.2=-0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7414 c1.moment-3=1.2690 mds.coord-1=0.0227 mds.coord-2=-0.0019
ATOM 1 X RES 0 7.677 -2.124 0.000 1.00 1.00
ATOM 2 X RES 1 7.848 -0.135 0.000 1.00 1.00
ATOM 3 X RES 2 7.179 -1.112 0.000 1.00 1.00
@@ -820,8 +820,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7392 c1.moment-3=1.2597 mds.1=0.0132 mds.2=-0.0022
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7392 c1.moment-3=1.2597 mds.coord-1=0.0132 mds.coord-2=-0.0022
ATOM 1 X RES 0 7.674 -2.145 0.000 1.00 1.00
ATOM 2 X RES 1 7.854 -0.097 0.000 1.00 1.00
ATOM 3 X RES 2 7.166 -1.111 0.000 1.00 1.00
@@ -833,8 +833,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7343 c1.moment-3=1.2515 mds.1=0.0040 mds.2=0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7343 c1.moment-3=1.2515 mds.coord-1=0.0040 mds.coord-2=0.0004
ATOM 1 X RES 0 7.682 -2.177 0.000 1.00 1.00
ATOM 2 X RES 1 7.853 -0.064 0.000 1.00 1.00
ATOM 3 X RES 2 7.149 -1.100 0.000 1.00 1.00
@@ -846,8 +846,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7317 c1.moment-3=1.2434 mds.1=-0.0045 mds.2=0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7317 c1.moment-3=1.2434 mds.coord-1=-0.0045 mds.coord-2=0.0008
ATOM 1 X RES 0 7.686 -2.194 0.000 1.00 1.00
ATOM 2 X RES 1 7.841 -0.039 0.000 1.00 1.00
ATOM 3 X RES 2 7.146 -1.072 0.000 1.00 1.00
@@ -859,8 +859,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7293 c1.moment-3=1.2337 mds.1=-0.0145 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7293 c1.moment-3=1.2337 mds.coord-1=-0.0145 mds.coord-2=0.0006
ATOM 1 X RES 0 7.684 -2.198 0.000 1.00 1.00
ATOM 2 X RES 1 7.831 -0.034 0.000 1.00 1.00
ATOM 3 X RES 2 7.156 -1.051 0.000 1.00 1.00
@@ -872,8 +872,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7282 c1.moment-3=1.2370 mds.1=-0.0116 mds.2=0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2370 mds.coord-1=-0.0116 mds.coord-2=0.0025
ATOM 1 X RES 0 7.666 -2.196 0.000 1.00 1.00
ATOM 2 X RES 1 7.831 -0.044 0.000 1.00 1.00
ATOM 3 X RES 2 7.180 -1.051 0.000 1.00 1.00
@@ -885,8 +885,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7286 c1.moment-3=1.2457 mds.1=-0.0031 mds.2=0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7286 c1.moment-3=1.2457 mds.coord-1=-0.0031 mds.coord-2=0.0044
ATOM 1 X RES 0 7.638 -2.187 0.000 1.00 1.00
ATOM 2 X RES 1 7.821 -0.058 0.000 1.00 1.00
ATOM 3 X RES 2 7.210 -1.068 0.000 1.00 1.00
@@ -898,8 +898,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7216 c1.moment-3=1.2355 mds.1=-0.0148 mds.2=0.0086
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7216 c1.moment-3=1.2355 mds.coord-1=-0.0148 mds.coord-2=0.0086
ATOM 1 X RES 0 7.605 -2.160 0.000 1.00 1.00
ATOM 2 X RES 1 7.815 -0.077 0.000 1.00 1.00
ATOM 3 X RES 2 7.234 -1.091 0.000 1.00 1.00
@@ -911,8 +911,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7149 c1.moment-3=1.2196 mds.1=-0.0318 mds.2=0.0109
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7149 c1.moment-3=1.2196 mds.coord-1=-0.0318 mds.coord-2=0.0109
ATOM 1 X RES 0 7.569 -2.121 0.000 1.00 1.00
ATOM 2 X RES 1 7.814 -0.107 0.000 1.00 1.00
ATOM 3 X RES 2 7.243 -1.102 0.000 1.00 1.00
@@ -924,8 +924,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7218 c1.moment-3=1.2336 mds.1=-0.0166 mds.2=0.0078
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7218 c1.moment-3=1.2336 mds.coord-1=-0.0166 mds.coord-2=0.0078
ATOM 1 X RES 0 7.545 -2.087 0.000 1.00 1.00
ATOM 2 X RES 1 7.809 -0.145 0.000 1.00 1.00
ATOM 3 X RES 2 7.229 -1.096 0.000 1.00 1.00
@@ -937,8 +937,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7342 c1.moment-3=1.2633 mds.1=0.0154 mds.2=0.0036
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7342 c1.moment-3=1.2633 mds.coord-1=0.0154 mds.coord-2=0.0036
ATOM 1 X RES 0 7.531 -2.074 0.000 1.00 1.00
ATOM 2 X RES 1 7.801 -0.177 0.000 1.00 1.00
ATOM 3 X RES 2 7.200 -1.070 0.000 1.00 1.00
@@ -950,8 +950,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7437 c1.moment-3=1.2915 mds.1=0.0451 mds.2=0.0018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7437 c1.moment-3=1.2915 mds.coord-1=0.0451 mds.coord-2=0.0018
ATOM 1 X RES 0 7.525 -2.081 0.000 1.00 1.00
ATOM 2 X RES 1 7.805 -0.198 0.000 1.00 1.00
ATOM 3 X RES 2 7.152 -1.035 0.000 1.00 1.00
@@ -963,8 +963,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7411 c1.moment-3=1.2832 mds.1=0.0364 mds.2=0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7411 c1.moment-3=1.2832 mds.coord-1=0.0364 mds.coord-2=0.0021
ATOM 1 X RES 0 7.528 -2.087 0.000 1.00 1.00
ATOM 2 X RES 1 7.817 -0.198 0.000 1.00 1.00
ATOM 3 X RES 2 7.105 -1.018 0.000 1.00 1.00
@@ -976,8 +976,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7335 c1.moment-3=1.2606 mds.1=0.0125 mds.2=0.0036
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7335 c1.moment-3=1.2606 mds.coord-1=0.0125 mds.coord-2=0.0036
ATOM 1 X RES 0 7.532 -2.082 0.000 1.00 1.00
ATOM 2 X RES 1 7.837 -0.192 0.000 1.00 1.00
ATOM 3 X RES 2 7.074 -1.019 0.000 1.00 1.00
@@ -989,8 +989,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7379 c1.moment-3=1.2806 mds.1=0.0330 mds.2=0.0045
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7379 c1.moment-3=1.2806 mds.coord-1=0.0330 mds.coord-2=0.0045
ATOM 1 X RES 0 7.529 -2.068 0.000 1.00 1.00
ATOM 2 X RES 1 7.845 -0.191 0.000 1.00 1.00
ATOM 3 X RES 2 7.079 -1.022 0.000 1.00 1.00
@@ -1002,8 +1002,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.3072 mds.1=0.0605 mds.2=0.0048
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.3072 mds.coord-1=0.0605 mds.coord-2=0.0048
ATOM 1 X RES 0 7.521 -2.052 0.000 1.00 1.00
ATOM 2 X RES 1 7.845 -0.192 0.000 1.00 1.00
ATOM 3 X RES 2 7.111 -1.018 0.000 1.00 1.00
@@ -1015,8 +1015,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7406 c1.moment-3=1.2889 mds.1=0.0417 mds.2=0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.2889 mds.coord-1=0.0417 mds.coord-2=0.0041
ATOM 1 X RES 0 7.518 -2.041 0.000 1.00 1.00
ATOM 2 X RES 1 7.850 -0.184 0.000 1.00 1.00
ATOM 3 X RES 2 7.147 -1.017 0.000 1.00 1.00
@@ -1028,8 +1028,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7356 c1.moment-3=1.2590 mds.1=0.0115 mds.2=0.0011
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7356 c1.moment-3=1.2590 mds.coord-1=0.0115 mds.coord-2=0.0011
ATOM 1 X RES 0 7.506 -2.043 0.000 1.00 1.00
ATOM 2 X RES 1 7.852 -0.173 0.000 1.00 1.00
ATOM 3 X RES 2 7.164 -1.022 0.000 1.00 1.00
@@ -1041,8 +1041,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7421 c1.moment-3=1.2719 mds.1=0.0257 mds.2=-0.0018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2719 mds.coord-1=0.0257 mds.coord-2=-0.0018
ATOM 1 X RES 0 7.489 -2.056 0.000 1.00 1.00
ATOM 2 X RES 1 7.855 -0.151 0.000 1.00 1.00
ATOM 3 X RES 2 7.146 -1.014 0.000 1.00 1.00
@@ -1054,8 +1054,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7483 c1.moment-3=1.2904 mds.1=0.0451 mds.2=-0.0029
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7483 c1.moment-3=1.2904 mds.coord-1=0.0451 mds.coord-2=-0.0029
ATOM 1 X RES 0 7.467 -2.071 0.000 1.00 1.00
ATOM 2 X RES 1 7.856 -0.119 0.000 1.00 1.00
ATOM 3 X RES 2 7.103 -1.003 0.000 1.00 1.00
@@ -1067,8 +1067,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7469 c1.moment-3=1.2841 mds.1=0.0387 mds.2=-0.0032
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.2841 mds.coord-1=0.0387 mds.coord-2=-0.0032
ATOM 1 X RES 0 7.451 -2.082 0.000 1.00 1.00
ATOM 2 X RES 1 7.855 -0.087 0.000 1.00 1.00
ATOM 3 X RES 2 7.072 -0.987 0.000 1.00 1.00
@@ -1080,8 +1080,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2716 mds.1=0.0254 mds.2=-0.0017
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2716 mds.coord-1=0.0254 mds.coord-2=-0.0017
ATOM 1 X RES 0 7.444 -2.082 0.000 1.00 1.00
ATOM 2 X RES 1 7.856 -0.068 0.000 1.00 1.00
ATOM 3 X RES 2 7.054 -0.977 0.000 1.00 1.00
@@ -1093,8 +1093,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7418 c1.moment-3=1.2775 mds.1=0.0311 mds.2=-0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7418 c1.moment-3=1.2775 mds.coord-1=0.0311 mds.coord-2=-0.0001
ATOM 1 X RES 0 7.436 -2.070 0.000 1.00 1.00
ATOM 2 X RES 1 7.861 -0.070 0.000 1.00 1.00
ATOM 3 X RES 2 7.054 -0.968 0.000 1.00 1.00
@@ -1106,8 +1106,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2909 mds.1=0.0448 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2909 mds.coord-1=0.0448 mds.coord-2=0.0006
ATOM 1 X RES 0 7.430 -2.050 0.000 1.00 1.00
ATOM 2 X RES 1 7.867 -0.072 0.000 1.00 1.00
ATOM 3 X RES 2 7.063 -0.946 0.000 1.00 1.00
@@ -1119,8 +1119,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2962 mds.1=0.0499 mds.2=0.0020
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2962 mds.coord-1=0.0499 mds.coord-2=0.0020
ATOM 1 X RES 0 7.421 -2.021 0.000 1.00 1.00
ATOM 2 X RES 1 7.877 -0.068 0.000 1.00 1.00
ATOM 3 X RES 2 7.063 -0.922 0.000 1.00 1.00
@@ -1132,8 +1132,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7443 c1.moment-3=1.3009 mds.1=0.0543 mds.2=0.0037
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.3009 mds.coord-1=0.0543 mds.coord-2=0.0037
ATOM 1 X RES 0 7.412 -1.992 0.000 1.00 1.00
ATOM 2 X RES 1 7.874 -0.062 0.000 1.00 1.00
ATOM 3 X RES 2 7.044 -0.893 0.000 1.00 1.00
@@ -1145,8 +1145,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7412 c1.moment-3=1.2959 mds.1=0.0486 mds.2=0.0054
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2959 mds.coord-1=0.0486 mds.coord-2=0.0054
ATOM 1 X RES 0 7.399 -1.967 0.000 1.00 1.00
ATOM 2 X RES 1 7.860 -0.059 0.000 1.00 1.00
ATOM 3 X RES 2 7.015 -0.865 0.000 1.00 1.00
@@ -1158,8 +1158,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2932 mds.1=0.0459 mds.2=0.0051
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2932 mds.coord-1=0.0459 mds.coord-2=0.0051
ATOM 1 X RES 0 7.378 -1.938 0.000 1.00 1.00
ATOM 2 X RES 1 7.847 -0.055 0.000 1.00 1.00
ATOM 3 X RES 2 6.997 -0.840 0.000 1.00 1.00
@@ -1171,8 +1171,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7524 c1.moment-3=1.3166 mds.1=0.0715 mds.2=-0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7524 c1.moment-3=1.3166 mds.coord-1=0.0715 mds.coord-2=-0.0001
ATOM 1 X RES 0 7.350 -1.916 0.000 1.00 1.00
ATOM 2 X RES 1 7.840 -0.055 0.000 1.00 1.00
ATOM 3 X RES 2 7.016 -0.818 0.000 1.00 1.00
@@ -1184,8 +1184,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7596 c1.moment-3=1.3196 mds.1=0.0764 mds.2=-0.0063
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7596 c1.moment-3=1.3196 mds.coord-1=0.0764 mds.coord-2=-0.0063
ATOM 1 X RES 0 7.324 -1.893 0.000 1.00 1.00
ATOM 2 X RES 1 7.832 -0.056 0.000 1.00 1.00
ATOM 3 X RES 2 7.036 -0.805 0.000 1.00 1.00
@@ -1197,8 +1197,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7609 c1.moment-3=1.3027 mds.1=0.0603 mds.2=-0.0119
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7609 c1.moment-3=1.3027 mds.coord-1=0.0603 mds.coord-2=-0.0119
ATOM 1 X RES 0 7.309 -1.872 0.000 1.00 1.00
ATOM 2 X RES 1 7.825 -0.050 0.000 1.00 1.00
ATOM 3 X RES 2 7.052 -0.802 0.000 1.00 1.00
@@ -1210,8 +1210,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7583 c1.moment-3=1.2800 mds.1=0.0378 mds.2=-0.0153
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7583 c1.moment-3=1.2800 mds.coord-1=0.0378 mds.coord-2=-0.0153
ATOM 1 X RES 0 7.318 -1.857 0.000 1.00 1.00
ATOM 2 X RES 1 7.830 -0.037 0.000 1.00 1.00
ATOM 3 X RES 2 7.049 -0.794 0.000 1.00 1.00
@@ -1223,8 +1223,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7512 c1.moment-3=1.2649 mds.1=0.0214 mds.2=-0.0124
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7512 c1.moment-3=1.2649 mds.coord-1=0.0214 mds.coord-2=-0.0124
ATOM 1 X RES 0 7.347 -1.849 0.000 1.00 1.00
ATOM 2 X RES 1 7.848 -0.008 0.000 1.00 1.00
ATOM 3 X RES 2 7.033 -0.785 0.000 1.00 1.00
@@ -1236,8 +1236,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2513 mds.1=0.0063 mds.2=-0.0091
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2513 mds.coord-1=0.0063 mds.coord-2=-0.0091
ATOM 1 X RES 0 7.378 -1.839 0.000 1.00 1.00
ATOM 2 X RES 1 7.866 0.017 0.000 1.00 1.00
ATOM 3 X RES 2 7.023 -0.780 0.000 1.00 1.00
@@ -1249,8 +1249,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7327 c1.moment-3=1.2380 mds.1=-0.0095 mds.2=-0.0016
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7327 c1.moment-3=1.2380 mds.coord-1=-0.0095 mds.coord-2=-0.0016
ATOM 1 X RES 0 7.401 -1.828 0.000 1.00 1.00
ATOM 2 X RES 1 7.881 0.045 0.000 1.00 1.00
ATOM 3 X RES 2 7.006 -0.780 0.000 1.00 1.00
@@ -1262,8 +1262,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7234 c1.moment-3=1.2235 mds.1=-0.0259 mds.2=0.0036
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7234 c1.moment-3=1.2235 mds.coord-1=-0.0259 mds.coord-2=0.0036
ATOM 1 X RES 0 7.406 -1.821 0.000 1.00 1.00
ATOM 2 X RES 1 7.882 0.071 0.000 1.00 1.00
ATOM 3 X RES 2 6.999 -0.783 0.000 1.00 1.00
@@ -1275,8 +1275,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7217 c1.moment-3=1.2265 mds.1=-0.0234 mds.2=0.0061
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7217 c1.moment-3=1.2265 mds.coord-1=-0.0234 mds.coord-2=0.0061
ATOM 1 X RES 0 7.400 -1.820 0.000 1.00 1.00
ATOM 2 X RES 1 7.880 0.092 0.000 1.00 1.00
ATOM 3 X RES 2 7.008 -0.781 0.000 1.00 1.00
@@ -1288,8 +1288,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7282 c1.moment-3=1.2502 mds.1=0.0012 mds.2=0.0060
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2502 mds.coord-1=0.0012 mds.coord-2=0.0060
ATOM 1 X RES 0 7.398 -1.826 0.000 1.00 1.00
ATOM 2 X RES 1 7.877 0.105 0.000 1.00 1.00
ATOM 3 X RES 2 7.026 -0.781 0.000 1.00 1.00
diff --git a/regtest/dimred/rt-mds2/analysis.0.list_embed.reference b/regtest/dimred/rt-mds2/analysis.0.list_embed.reference
index e9dc92e55f32996b0408314867e76622c108fac2..a5abb8160694e3626289e07f7ddf73356daf5331 100644
--- a/regtest/dimred/rt-mds2/analysis.0.list_embed.reference
+++ b/regtest/dimred/rt-mds2/analysis.0.list_embed.reference
@@ -1,4 +1,4 @@
-#! FIELDS mds.1 mds.2 weight
+#! FIELDS mds.coord-1 mds.coord-2 weight
0.0873 0.0013 1.0000
0.0535 0.0044 1.0000
0.0150 0.0044 1.0000
diff --git a/regtest/dimred/rt-mds2/embed.reference b/regtest/dimred/rt-mds2/embed.reference
index 6966588880e5333ae51a9948b727cd4dfb7dcb30..5b7e74e6d4958f58de23b82d11f2bc68f6d3c32d 100644
--- a/regtest/dimred/rt-mds2/embed.reference
+++ b/regtest/dimred/rt-mds2/embed.reference
@@ -1,8 +1,8 @@
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7340 c1.moment-3=1.2672 mds.1=0.0594 mds.2=0.0053
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7340 c1.moment-3=1.2672 mds.coord-1=0.0594 mds.coord-2=0.0053
ATOM 1 X RES 0 7.398 -1.829 0.000 1.00 1.00
ATOM 2 X RES 1 7.877 0.120 0.000 1.00 1.00
ATOM 3 X RES 2 7.050 -0.784 0.000 1.00 1.00
@@ -14,8 +14,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7371 c1.moment-3=1.2758 mds.1=0.0683 mds.2=0.0034
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2758 mds.coord-1=0.0683 mds.coord-2=0.0034
ATOM 1 X RES 0 7.396 -1.834 0.000 1.00 1.00
ATOM 2 X RES 1 7.865 0.130 0.000 1.00 1.00
ATOM 3 X RES 2 7.084 -0.784 0.000 1.00 1.00
@@ -27,8 +27,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7401 c1.moment-3=1.2777 mds.1=0.0705 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.2777 mds.coord-1=0.0705 mds.coord-2=0.0006
ATOM 1 X RES 0 7.383 -1.843 0.000 1.00 1.00
ATOM 2 X RES 1 7.850 0.143 0.000 1.00 1.00
ATOM 3 X RES 2 7.112 -0.775 0.000 1.00 1.00
@@ -40,8 +40,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2796 mds.1=0.0729 mds.2=-0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2796 mds.coord-1=0.0729 mds.coord-2=-0.0019
ATOM 1 X RES 0 7.369 -1.838 0.000 1.00 1.00
ATOM 2 X RES 1 7.829 0.180 0.000 1.00 1.00
ATOM 3 X RES 2 7.120 -0.760 0.000 1.00 1.00
@@ -53,8 +53,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7497 c1.moment-3=1.2934 mds.1=0.0874 mds.2=-0.0069
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7497 c1.moment-3=1.2934 mds.coord-1=0.0874 mds.coord-2=-0.0069
ATOM 1 X RES 0 7.357 -1.826 0.000 1.00 1.00
ATOM 2 X RES 1 7.805 0.227 0.000 1.00 1.00
ATOM 3 X RES 2 7.111 -0.733 0.000 1.00 1.00
@@ -66,8 +66,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7533 c1.moment-3=1.3018 mds.1=0.0961 mds.2=-0.0095
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7533 c1.moment-3=1.3018 mds.coord-1=0.0961 mds.coord-2=-0.0095
ATOM 1 X RES 0 7.340 -1.810 0.000 1.00 1.00
ATOM 2 X RES 1 7.807 0.261 0.000 1.00 1.00
ATOM 3 X RES 2 7.098 -0.707 0.000 1.00 1.00
@@ -79,8 +79,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7489 c1.moment-3=1.2928 mds.1=0.0867 mds.2=-0.0062
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7489 c1.moment-3=1.2928 mds.coord-1=0.0867 mds.coord-2=-0.0062
ATOM 1 X RES 0 7.340 -1.792 0.000 1.00 1.00
ATOM 2 X RES 1 7.828 0.278 0.000 1.00 1.00
ATOM 3 X RES 2 7.085 -0.692 0.000 1.00 1.00
@@ -92,8 +92,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7417 c1.moment-3=1.2788 mds.1=0.0719 mds.2=-0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7417 c1.moment-3=1.2788 mds.coord-1=0.0719 mds.coord-2=-0.0008
ATOM 1 X RES 0 7.356 -1.772 0.000 1.00 1.00
ATOM 2 X RES 1 7.852 0.284 0.000 1.00 1.00
ATOM 3 X RES 2 7.083 -0.680 0.000 1.00 1.00
@@ -105,8 +105,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7360 c1.moment-3=1.2651 mds.1=0.0575 mds.2=0.0031
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7360 c1.moment-3=1.2651 mds.coord-1=0.0575 mds.coord-2=0.0031
ATOM 1 X RES 0 7.384 -1.749 0.000 1.00 1.00
ATOM 2 X RES 1 7.877 0.286 0.000 1.00 1.00
ATOM 3 X RES 2 7.093 -0.657 0.000 1.00 1.00
@@ -118,8 +118,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7354 c1.moment-3=1.2628 mds.1=0.0552 mds.2=0.0034
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7354 c1.moment-3=1.2628 mds.coord-1=0.0552 mds.coord-2=0.0034
ATOM 1 X RES 0 7.414 -1.724 0.000 1.00 1.00
ATOM 2 X RES 1 7.898 0.273 0.000 1.00 1.00
ATOM 3 X RES 2 7.099 -0.630 0.000 1.00 1.00
@@ -131,8 +131,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7405 c1.moment-3=1.2753 mds.1=0.0682 mds.2=-0.0002
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2753 mds.coord-1=0.0682 mds.coord-2=-0.0002
ATOM 1 X RES 0 7.435 -1.698 0.000 1.00 1.00
ATOM 2 X RES 1 7.909 0.246 0.000 1.00 1.00
ATOM 3 X RES 2 7.088 -0.603 0.000 1.00 1.00
@@ -144,8 +144,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7440 c1.moment-3=1.2847 mds.1=0.0781 mds.2=-0.0024
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2847 mds.coord-1=0.0781 mds.coord-2=-0.0024
ATOM 1 X RES 0 7.440 -1.682 0.000 1.00 1.00
ATOM 2 X RES 1 7.917 0.208 0.000 1.00 1.00
ATOM 3 X RES 2 7.077 -0.572 0.000 1.00 1.00
@@ -157,8 +157,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2852 mds.1=0.0785 mds.2=-0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2852 mds.coord-1=0.0785 mds.coord-2=-0.0025
ATOM 1 X RES 0 7.436 -1.675 0.000 1.00 1.00
ATOM 2 X RES 1 7.917 0.179 0.000 1.00 1.00
ATOM 3 X RES 2 7.063 -0.545 0.000 1.00 1.00
@@ -170,8 +170,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2829 mds.1=0.0763 mds.2=-0.0027
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2829 mds.coord-1=0.0763 mds.coord-2=-0.0027
ATOM 1 X RES 0 7.429 -1.666 0.000 1.00 1.00
ATOM 2 X RES 1 7.907 0.172 0.000 1.00 1.00
ATOM 3 X RES 2 7.056 -0.534 0.000 1.00 1.00
@@ -183,8 +183,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7454 c1.moment-3=1.2820 mds.1=0.0755 mds.2=-0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7454 c1.moment-3=1.2820 mds.coord-1=0.0755 mds.coord-2=-0.0041
ATOM 1 X RES 0 7.434 -1.651 0.000 1.00 1.00
ATOM 2 X RES 1 7.878 0.190 0.000 1.00 1.00
ATOM 3 X RES 2 7.061 -0.534 0.000 1.00 1.00
@@ -196,8 +196,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7486 c1.moment-3=1.2853 mds.1=0.0792 mds.2=-0.0069
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7486 c1.moment-3=1.2853 mds.coord-1=0.0792 mds.coord-2=-0.0069
ATOM 1 X RES 0 7.457 -1.633 0.000 1.00 1.00
ATOM 2 X RES 1 7.844 0.221 0.000 1.00 1.00
ATOM 3 X RES 2 7.077 -0.544 0.000 1.00 1.00
@@ -209,8 +209,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7477 c1.moment-3=1.2840 mds.1=0.0778 mds.2=-0.0062
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2840 mds.coord-1=0.0778 mds.coord-2=-0.0062
ATOM 1 X RES 0 7.483 -1.611 0.000 1.00 1.00
ATOM 2 X RES 1 7.816 0.258 0.000 1.00 1.00
ATOM 3 X RES 2 7.085 -0.560 0.000 1.00 1.00
@@ -222,8 +222,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7434 c1.moment-3=1.2795 mds.1=0.0727 mds.2=-0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.2795 mds.coord-1=0.0727 mds.coord-2=-0.0025
ATOM 1 X RES 0 7.505 -1.590 0.000 1.00 1.00
ATOM 2 X RES 1 7.802 0.290 0.000 1.00 1.00
ATOM 3 X RES 2 7.083 -0.566 0.000 1.00 1.00
@@ -235,8 +235,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7396 c1.moment-3=1.2798 mds.1=0.0726 mds.2=0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7396 c1.moment-3=1.2798 mds.coord-1=0.0726 mds.coord-2=0.0014
ATOM 1 X RES 0 7.525 -1.569 0.000 1.00 1.00
ATOM 2 X RES 1 7.796 0.313 0.000 1.00 1.00
ATOM 3 X RES 2 7.085 -0.565 0.000 1.00 1.00
@@ -248,8 +248,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7384 c1.moment-3=1.2830 mds.1=0.0756 mds.2=0.0030
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7384 c1.moment-3=1.2830 mds.coord-1=0.0756 mds.coord-2=0.0030
ATOM 1 X RES 0 7.550 -1.548 0.000 1.00 1.00
ATOM 2 X RES 1 7.789 0.332 0.000 1.00 1.00
ATOM 3 X RES 2 7.089 -0.556 0.000 1.00 1.00
@@ -261,8 +261,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7405 c1.moment-3=1.2893 mds.1=0.0821 mds.2=0.0017
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2893 mds.coord-1=0.0821 mds.coord-2=0.0017
ATOM 1 X RES 0 7.562 -1.527 0.000 1.00 1.00
ATOM 2 X RES 1 7.785 0.347 0.000 1.00 1.00
ATOM 3 X RES 2 7.094 -0.533 0.000 1.00 1.00
@@ -274,8 +274,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2886 mds.1=0.0816 mds.2=0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2886 mds.coord-1=0.0816 mds.coord-2=0.0001
ATOM 1 X RES 0 7.564 -1.516 0.000 1.00 1.00
ATOM 2 X RES 1 7.779 0.361 0.000 1.00 1.00
ATOM 3 X RES 2 7.093 -0.509 0.000 1.00 1.00
@@ -287,8 +287,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2845 mds.1=0.0774 mds.2=0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2845 mds.coord-1=0.0774 mds.coord-2=0.0008
ATOM 1 X RES 0 7.560 -1.506 0.000 1.00 1.00
ATOM 2 X RES 1 7.775 0.373 0.000 1.00 1.00
ATOM 3 X RES 2 7.104 -0.489 0.000 1.00 1.00
@@ -300,8 +300,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2837 mds.1=0.0766 mds.2=0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2837 mds.coord-1=0.0766 mds.coord-2=0.0008
ATOM 1 X RES 0 7.554 -1.499 0.000 1.00 1.00
ATOM 2 X RES 1 7.779 0.384 0.000 1.00 1.00
ATOM 3 X RES 2 7.107 -0.471 0.000 1.00 1.00
@@ -313,8 +313,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7429 c1.moment-3=1.2906 mds.1=0.0838 mds.2=-0.0005
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7429 c1.moment-3=1.2906 mds.coord-1=0.0838 mds.coord-2=-0.0005
ATOM 1 X RES 0 7.547 -1.481 0.000 1.00 1.00
ATOM 2 X RES 1 7.781 0.401 0.000 1.00 1.00
ATOM 3 X RES 2 7.114 -0.446 0.000 1.00 1.00
@@ -326,8 +326,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7452 c1.moment-3=1.2997 mds.1=0.0931 mds.2=-0.0016
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.2997 mds.coord-1=0.0931 mds.coord-2=-0.0016
ATOM 1 X RES 0 7.539 -1.469 0.000 1.00 1.00
ATOM 2 X RES 1 7.789 0.421 0.000 1.00 1.00
ATOM 3 X RES 2 7.110 -0.420 0.000 1.00 1.00
@@ -339,8 +339,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7446 c1.moment-3=1.3004 mds.1=0.0936 mds.2=-0.0010
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3004 mds.coord-1=0.0936 mds.coord-2=-0.0010
ATOM 1 X RES 0 7.526 -1.446 0.000 1.00 1.00
ATOM 2 X RES 1 7.797 0.439 0.000 1.00 1.00
ATOM 3 X RES 2 7.099 -0.394 0.000 1.00 1.00
@@ -352,8 +352,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7443 c1.moment-3=1.2990 mds.1=0.0923 mds.2=-0.0009
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.2990 mds.coord-1=0.0923 mds.coord-2=-0.0009
ATOM 1 X RES 0 7.496 -1.415 0.000 1.00 1.00
ATOM 2 X RES 1 7.808 0.464 0.000 1.00 1.00
ATOM 3 X RES 2 7.089 -0.378 0.000 1.00 1.00
@@ -365,8 +365,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7440 c1.moment-3=1.2974 mds.1=0.0906 mds.2=-0.0008
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2974 mds.coord-1=0.0906 mds.coord-2=-0.0008
ATOM 1 X RES 0 7.473 -1.390 0.000 1.00 1.00
ATOM 2 X RES 1 7.819 0.485 0.000 1.00 1.00
ATOM 3 X RES 2 7.065 -0.364 0.000 1.00 1.00
@@ -378,8 +378,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7382 c1.moment-3=1.2780 mds.1=0.0706 mds.2=0.0025
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7382 c1.moment-3=1.2780 mds.coord-1=0.0706 mds.coord-2=0.0025
ATOM 1 X RES 0 7.457 -1.376 0.000 1.00 1.00
ATOM 2 X RES 1 7.832 0.498 0.000 1.00 1.00
ATOM 3 X RES 2 7.037 -0.342 0.000 1.00 1.00
@@ -391,8 +391,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7352 c1.moment-3=1.2741 mds.1=0.0664 mds.2=0.0050
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7352 c1.moment-3=1.2741 mds.coord-1=0.0664 mds.coord-2=0.0050
ATOM 1 X RES 0 7.449 -1.368 0.000 1.00 1.00
ATOM 2 X RES 1 7.842 0.502 0.000 1.00 1.00
ATOM 3 X RES 2 7.030 -0.320 0.000 1.00 1.00
@@ -404,8 +404,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7412 c1.moment-3=1.2972 mds.1=0.0901 mds.2=0.0019
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2972 mds.coord-1=0.0901 mds.coord-2=0.0019
ATOM 1 X RES 0 7.445 -1.368 0.000 1.00 1.00
ATOM 2 X RES 1 7.847 0.497 0.000 1.00 1.00
ATOM 3 X RES 2 7.052 -0.306 0.000 1.00 1.00
@@ -417,8 +417,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7467 c1.moment-3=1.3125 mds.1=0.1059 mds.2=-0.0015
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7467 c1.moment-3=1.3125 mds.coord-1=0.1059 mds.coord-2=-0.0015
ATOM 1 X RES 0 7.441 -1.365 0.000 1.00 1.00
ATOM 2 X RES 1 7.845 0.489 0.000 1.00 1.00
ATOM 3 X RES 2 7.095 -0.304 0.000 1.00 1.00
@@ -430,8 +430,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0006
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.coord-1=0.0917 mds.coord-2=0.0006
ATOM 1 X RES 0 7.439 -1.348 0.000 1.00 1.00
ATOM 2 X RES 1 7.836 0.497 0.000 1.00 1.00
ATOM 3 X RES 2 7.130 -0.307 0.000 1.00 1.00
@@ -443,8 +443,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2948 mds.1=0.0876 mds.2=0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2948 mds.coord-1=0.0876 mds.coord-2=0.0021
ATOM 1 X RES 0 7.440 -1.328 0.000 1.00 1.00
ATOM 2 X RES 1 7.824 0.527 0.000 1.00 1.00
ATOM 3 X RES 2 7.140 -0.316 0.000 1.00 1.00
@@ -456,8 +456,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7446 c1.moment-3=1.3076 mds.1=0.1008 mds.2=-0.0001
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3076 mds.coord-1=0.1008 mds.coord-2=-0.0001
ATOM 1 X RES 0 7.459 -1.324 0.000 1.00 1.00
ATOM 2 X RES 1 7.828 0.569 0.000 1.00 1.00
ATOM 3 X RES 2 7.120 -0.317 0.000 1.00 1.00
@@ -469,8 +469,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7452 c1.moment-3=1.3022 mds.1=0.0955 mds.2=-0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.3022 mds.coord-1=0.0955 mds.coord-2=-0.0014
ATOM 1 X RES 0 7.478 -1.336 0.000 1.00 1.00
ATOM 2 X RES 1 7.854 0.603 0.000 1.00 1.00
ATOM 3 X RES 2 7.104 -0.299 0.000 1.00 1.00
@@ -482,8 +482,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7444 c1.moment-3=1.2925 mds.1=0.0858 mds.2=-0.0018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7444 c1.moment-3=1.2925 mds.coord-1=0.0858 mds.coord-2=-0.0018
ATOM 1 X RES 0 7.492 -1.338 0.000 1.00 1.00
ATOM 2 X RES 1 7.891 0.618 0.000 1.00 1.00
ATOM 3 X RES 2 7.107 -0.270 0.000 1.00 1.00
@@ -495,8 +495,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7436 c1.moment-3=1.2963 mds.1=0.0894 mds.2=-0.0005
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7436 c1.moment-3=1.2963 mds.coord-1=0.0894 mds.coord-2=-0.0005
ATOM 1 X RES 0 7.505 -1.333 0.000 1.00 1.00
ATOM 2 X RES 1 7.925 0.610 0.000 1.00 1.00
ATOM 3 X RES 2 7.126 -0.244 0.000 1.00 1.00
@@ -508,8 +508,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2992 mds.1=0.0922 mds.2=0.0014
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2992 mds.coord-1=0.0922 mds.coord-2=0.0014
ATOM 1 X RES 0 7.512 -1.321 0.000 1.00 1.00
ATOM 2 X RES 1 7.953 0.601 0.000 1.00 1.00
ATOM 3 X RES 2 7.150 -0.225 0.000 1.00 1.00
@@ -521,8 +521,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7423 c1.moment-3=1.2987 mds.1=0.0917 mds.2=0.0010
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7423 c1.moment-3=1.2987 mds.coord-1=0.0917 mds.coord-2=0.0010
ATOM 1 X RES 0 7.517 -1.305 0.000 1.00 1.00
ATOM 2 X RES 1 7.968 0.575 0.000 1.00 1.00
ATOM 3 X RES 2 7.170 -0.210 0.000 1.00 1.00
@@ -534,8 +534,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7477 c1.moment-3=1.2989 mds.1=0.0925 mds.2=-0.0043
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2989 mds.coord-1=0.0925 mds.coord-2=-0.0043
ATOM 1 X RES 0 7.524 -1.282 0.000 1.00 1.00
ATOM 2 X RES 1 7.977 0.545 0.000 1.00 1.00
ATOM 3 X RES 2 7.188 -0.198 0.000 1.00 1.00
@@ -547,8 +547,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7541 c1.moment-3=1.3023 mds.1=0.0967 mds.2=-0.0102
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7541 c1.moment-3=1.3023 mds.coord-1=0.0967 mds.coord-2=-0.0102
ATOM 1 X RES 0 7.531 -1.257 0.000 1.00 1.00
ATOM 2 X RES 1 7.983 0.544 0.000 1.00 1.00
ATOM 3 X RES 2 7.195 -0.188 0.000 1.00 1.00
@@ -560,8 +560,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7548 c1.moment-3=1.3129 mds.1=0.1073 mds.2=-0.0096
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7548 c1.moment-3=1.3129 mds.coord-1=0.1073 mds.coord-2=-0.0096
ATOM 1 X RES 0 7.548 -1.249 0.000 1.00 1.00
ATOM 2 X RES 1 7.990 0.578 0.000 1.00 1.00
ATOM 3 X RES 2 7.186 -0.190 0.000 1.00 1.00
@@ -573,8 +573,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7499 c1.moment-3=1.3126 mds.1=0.1065 mds.2=-0.0047
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7499 c1.moment-3=1.3126 mds.coord-1=0.1065 mds.coord-2=-0.0047
ATOM 1 X RES 0 7.569 -1.251 0.000 1.00 1.00
ATOM 2 X RES 1 7.995 0.632 0.000 1.00 1.00
ATOM 3 X RES 2 7.180 -0.198 0.000 1.00 1.00
@@ -586,8 +586,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7439 c1.moment-3=1.3003 mds.1=0.0935 mds.2=-0.0003
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7439 c1.moment-3=1.3003 mds.coord-1=0.0935 mds.coord-2=-0.0003
ATOM 1 X RES 0 7.592 -1.260 0.000 1.00 1.00
ATOM 2 X RES 1 8.010 0.678 0.000 1.00 1.00
ATOM 3 X RES 2 7.180 -0.203 0.000 1.00 1.00
@@ -599,8 +599,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7353 c1.moment-3=1.2745 mds.1=0.0668 mds.2=0.0049
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7353 c1.moment-3=1.2745 mds.coord-1=0.0668 mds.coord-2=0.0049
ATOM 1 X RES 0 7.606 -1.282 0.000 1.00 1.00
ATOM 2 X RES 1 8.037 0.708 0.000 1.00 1.00
ATOM 3 X RES 2 7.188 -0.200 0.000 1.00 1.00
@@ -612,8 +612,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7284 c1.moment-3=1.2494 mds.1=0.0411 mds.2=0.0087
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7284 c1.moment-3=1.2494 mds.coord-1=0.0411 mds.coord-2=0.0087
ATOM 1 X RES 0 7.615 -1.306 0.000 1.00 1.00
ATOM 2 X RES 1 8.064 0.731 0.000 1.00 1.00
ATOM 3 X RES 2 7.209 -0.195 0.000 1.00 1.00
@@ -625,8 +625,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7242 c1.moment-3=1.2352 mds.1=0.0264 mds.2=0.0110
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7242 c1.moment-3=1.2352 mds.coord-1=0.0264 mds.coord-2=0.0110
ATOM 1 X RES 0 7.609 -1.326 0.000 1.00 1.00
ATOM 2 X RES 1 8.078 0.743 0.000 1.00 1.00
ATOM 3 X RES 2 7.245 -0.196 0.000 1.00 1.00
@@ -638,8 +638,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7226 c1.moment-3=1.2344 mds.1=0.0254 mds.2=0.0125
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7226 c1.moment-3=1.2344 mds.coord-1=0.0254 mds.coord-2=0.0125
ATOM 1 X RES 0 7.596 -1.342 0.000 1.00 1.00
ATOM 2 X RES 1 8.082 0.735 0.000 1.00 1.00
ATOM 3 X RES 2 7.286 -0.196 0.000 1.00 1.00
@@ -651,8 +651,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7297 c1.moment-3=1.2586 mds.1=0.0503 mds.2=0.0085
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7297 c1.moment-3=1.2586 mds.coord-1=0.0503 mds.coord-2=0.0085
ATOM 1 X RES 0 7.578 -1.353 0.000 1.00 1.00
ATOM 2 X RES 1 8.085 0.710 0.000 1.00 1.00
ATOM 3 X RES 2 7.301 -0.193 0.000 1.00 1.00
@@ -664,8 +664,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7419 c1.moment-3=1.2925 mds.1=0.0855 mds.2=0.0007
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2925 mds.coord-1=0.0855 mds.coord-2=0.0007
ATOM 1 X RES 0 7.563 -1.352 0.000 1.00 1.00
ATOM 2 X RES 1 8.071 0.686 0.000 1.00 1.00
ATOM 3 X RES 2 7.295 -0.190 0.000 1.00 1.00
@@ -677,8 +677,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7469 c1.moment-3=1.3039 mds.1=0.0975 mds.2=-0.0028
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.3039 mds.coord-1=0.0975 mds.coord-2=-0.0028
ATOM 1 X RES 0 7.575 -1.338 0.000 1.00 1.00
ATOM 2 X RES 1 8.056 0.662 0.000 1.00 1.00
ATOM 3 X RES 2 7.283 -0.193 0.000 1.00 1.00
@@ -690,8 +690,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7477 c1.moment-3=1.3047 mds.1=0.0983 mds.2=-0.0035
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.3047 mds.coord-1=0.0983 mds.coord-2=-0.0035
ATOM 1 X RES 0 7.610 -1.312 0.000 1.00 1.00
ATOM 2 X RES 1 8.036 0.647 0.000 1.00 1.00
ATOM 3 X RES 2 7.286 -0.205 0.000 1.00 1.00
@@ -703,8 +703,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7487 c1.moment-3=1.3059 mds.1=0.0997 mds.2=-0.0044
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7487 c1.moment-3=1.3059 mds.coord-1=0.0997 mds.coord-2=-0.0044
ATOM 1 X RES 0 7.651 -1.280 0.000 1.00 1.00
ATOM 2 X RES 1 8.012 0.633 0.000 1.00 1.00
ATOM 3 X RES 2 7.309 -0.233 0.000 1.00 1.00
@@ -716,8 +716,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7449 c1.moment-3=1.2944 mds.1=0.0877 mds.2=-0.0021
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7449 c1.moment-3=1.2944 mds.coord-1=0.0877 mds.coord-2=-0.0021
ATOM 1 X RES 0 7.699 -1.256 0.000 1.00 1.00
ATOM 2 X RES 1 7.988 0.616 0.000 1.00 1.00
ATOM 3 X RES 2 7.335 -0.262 0.000 1.00 1.00
@@ -729,8 +729,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7328 c1.moment-3=1.2580 mds.1=0.0501 mds.2=0.0053
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7328 c1.moment-3=1.2580 mds.coord-1=0.0501 mds.coord-2=0.0053
ATOM 1 X RES 0 7.743 -1.245 0.000 1.00 1.00
ATOM 2 X RES 1 7.979 0.594 0.000 1.00 1.00
ATOM 3 X RES 2 7.364 -0.273 0.000 1.00 1.00
@@ -742,8 +742,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7192 c1.moment-3=1.2197 mds.1=0.0104 mds.2=0.0140
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.2197 mds.coord-1=0.0104 mds.coord-2=0.0140
ATOM 1 X RES 0 7.787 -1.265 0.000 1.00 1.00
ATOM 2 X RES 1 7.989 0.581 0.000 1.00 1.00
ATOM 3 X RES 2 7.383 -0.266 0.000 1.00 1.00
@@ -755,8 +755,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7074 c1.moment-3=1.1907 mds.1=-0.0199 mds.2=0.0221
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7074 c1.moment-3=1.1907 mds.coord-1=-0.0199 mds.coord-2=0.0221
ATOM 1 X RES 0 7.826 -1.297 0.000 1.00 1.00
ATOM 2 X RES 1 8.011 0.584 0.000 1.00 1.00
ATOM 3 X RES 2 7.392 -0.262 0.000 1.00 1.00
@@ -768,8 +768,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6990 c1.moment-3=1.1698 mds.1=-0.0416 mds.2=0.0277
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6990 c1.moment-3=1.1698 mds.coord-1=-0.0416 mds.coord-2=0.0277
ATOM 1 X RES 0 7.859 -1.339 0.000 1.00 1.00
ATOM 2 X RES 1 8.037 0.601 0.000 1.00 1.00
ATOM 3 X RES 2 7.388 -0.278 0.000 1.00 1.00
@@ -781,8 +781,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6895 c1.moment-3=1.1436 mds.1=-0.0688 mds.2=0.0338
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6895 c1.moment-3=1.1436 mds.coord-1=-0.0688 mds.coord-2=0.0338
ATOM 1 X RES 0 7.888 -1.381 0.000 1.00 1.00
ATOM 2 X RES 1 8.061 0.619 0.000 1.00 1.00
ATOM 3 X RES 2 7.381 -0.300 0.000 1.00 1.00
@@ -794,8 +794,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6858 c1.moment-3=1.1269 mds.1=-0.0858 mds.2=0.0354
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6858 c1.moment-3=1.1269 mds.coord-1=-0.0858 mds.coord-2=0.0354
ATOM 1 X RES 0 7.903 -1.412 0.000 1.00 1.00
ATOM 2 X RES 1 8.073 0.629 0.000 1.00 1.00
ATOM 3 X RES 2 7.394 -0.316 0.000 1.00 1.00
@@ -807,8 +807,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6894 c1.moment-3=1.1226 mds.1=-0.0897 mds.2=0.0313
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6894 c1.moment-3=1.1226 mds.coord-1=-0.0897 mds.coord-2=0.0313
ATOM 1 X RES 0 7.909 -1.428 0.000 1.00 1.00
ATOM 2 X RES 1 8.074 0.635 0.000 1.00 1.00
ATOM 3 X RES 2 7.416 -0.315 0.000 1.00 1.00
@@ -820,8 +820,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6950 c1.moment-3=1.1195 mds.1=-0.0920 mds.2=0.0254
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6950 c1.moment-3=1.1195 mds.coord-1=-0.0920 mds.coord-2=0.0254
ATOM 1 X RES 0 7.918 -1.433 0.000 1.00 1.00
ATOM 2 X RES 1 8.076 0.635 0.000 1.00 1.00
ATOM 3 X RES 2 7.443 -0.300 0.000 1.00 1.00
@@ -833,8 +833,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6945 c1.moment-3=1.0946 mds.1=-0.1168 mds.2=0.0227
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6945 c1.moment-3=1.0946 mds.coord-1=-0.1168 mds.coord-2=0.0227
ATOM 1 X RES 0 7.937 -1.421 0.000 1.00 1.00
ATOM 2 X RES 1 8.067 0.637 0.000 1.00 1.00
ATOM 3 X RES 2 7.477 -0.285 0.000 1.00 1.00
@@ -846,8 +846,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6910 c1.moment-3=1.0669 mds.1=-0.1447 mds.2=0.0227
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6910 c1.moment-3=1.0669 mds.coord-1=-0.1447 mds.coord-2=0.0227
ATOM 1 X RES 0 7.956 -1.394 0.000 1.00 1.00
ATOM 2 X RES 1 8.045 0.652 0.000 1.00 1.00
ATOM 3 X RES 2 7.507 -0.279 0.000 1.00 1.00
@@ -859,8 +859,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6892 c1.moment-3=1.0481 mds.1=-0.1636 mds.2=0.0221
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6892 c1.moment-3=1.0481 mds.coord-1=-0.1636 mds.coord-2=0.0221
ATOM 1 X RES 0 7.971 -1.361 0.000 1.00 1.00
ATOM 2 X RES 1 8.022 0.675 0.000 1.00 1.00
ATOM 3 X RES 2 7.541 -0.297 0.000 1.00 1.00
@@ -872,8 +872,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6953 c1.moment-3=1.0650 mds.1=-0.1461 mds.2=0.0182
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6953 c1.moment-3=1.0650 mds.coord-1=-0.1461 mds.coord-2=0.0182
ATOM 1 X RES 0 7.989 -1.322 0.000 1.00 1.00
ATOM 2 X RES 1 8.004 0.700 0.000 1.00 1.00
ATOM 3 X RES 2 7.558 -0.334 0.000 1.00 1.00
@@ -885,8 +885,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7027 c1.moment-3=1.0891 mds.1=-0.1212 mds.2=0.0139
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7027 c1.moment-3=1.0891 mds.coord-1=-0.1212 mds.coord-2=0.0139
ATOM 1 X RES 0 8.015 -1.297 0.000 1.00 1.00
ATOM 2 X RES 1 7.986 0.722 0.000 1.00 1.00
ATOM 3 X RES 2 7.559 -0.367 0.000 1.00 1.00
@@ -898,8 +898,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7164 c1.moment-3=1.1314 mds.1=-0.0775 mds.2=0.0056
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7164 c1.moment-3=1.1314 mds.coord-1=-0.0775 mds.coord-2=0.0056
ATOM 1 X RES 0 8.052 -1.296 0.000 1.00 1.00
ATOM 2 X RES 1 7.974 0.730 0.000 1.00 1.00
ATOM 3 X RES 2 7.554 -0.372 0.000 1.00 1.00
@@ -911,8 +911,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7358 c1.moment-3=1.2063 mds.1=-0.0008 mds.2=-0.0041
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7358 c1.moment-3=1.2063 mds.coord-1=-0.0008 mds.coord-2=-0.0041
ATOM 1 X RES 0 8.092 -1.309 0.000 1.00 1.00
ATOM 2 X RES 1 7.957 0.722 0.000 1.00 1.00
ATOM 3 X RES 2 7.545 -0.348 0.000 1.00 1.00
@@ -924,8 +924,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7415 c1.moment-3=1.2537 mds.1=0.0469 mds.2=-0.0038
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7415 c1.moment-3=1.2537 mds.coord-1=0.0469 mds.coord-2=-0.0038
ATOM 1 X RES 0 8.134 -1.325 0.000 1.00 1.00
ATOM 2 X RES 1 7.936 0.698 0.000 1.00 1.00
ATOM 3 X RES 2 7.552 -0.332 0.000 1.00 1.00
@@ -937,8 +937,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7419 c1.moment-3=1.2840 mds.1=0.0771 mds.2=-0.0004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2840 mds.coord-1=0.0771 mds.coord-2=-0.0004
ATOM 1 X RES 0 8.172 -1.338 0.000 1.00 1.00
ATOM 2 X RES 1 7.926 0.675 0.000 1.00 1.00
ATOM 3 X RES 2 7.560 -0.336 0.000 1.00 1.00
@@ -950,8 +950,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0005
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.coord-1=0.0917 mds.coord-2=0.0005
ATOM 1 X RES 0 8.193 -1.352 0.000 1.00 1.00
ATOM 2 X RES 1 7.927 0.662 0.000 1.00 1.00
ATOM 3 X RES 2 7.561 -0.363 0.000 1.00 1.00
@@ -963,8 +963,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7359 c1.moment-3=1.2732 mds.1=0.0656 mds.2=0.0042
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7359 c1.moment-3=1.2732 mds.coord-1=0.0656 mds.coord-2=0.0042
ATOM 1 X RES 0 8.207 -1.366 0.000 1.00 1.00
ATOM 2 X RES 1 7.930 0.651 0.000 1.00 1.00
ATOM 3 X RES 2 7.564 -0.403 0.000 1.00 1.00
@@ -976,8 +976,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7200 c1.moment-3=1.2057 mds.1=-0.0034 mds.2=0.0115
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7200 c1.moment-3=1.2057 mds.coord-1=-0.0034 mds.coord-2=0.0115
ATOM 1 X RES 0 8.236 -1.375 0.000 1.00 1.00
ATOM 2 X RES 1 7.929 0.642 0.000 1.00 1.00
ATOM 3 X RES 2 7.572 -0.444 0.000 1.00 1.00
@@ -989,8 +989,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7064 c1.moment-3=1.1200 mds.1=-0.0901 mds.2=0.0141
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7064 c1.moment-3=1.1200 mds.coord-1=-0.0901 mds.coord-2=0.0141
ATOM 1 X RES 0 8.263 -1.369 0.000 1.00 1.00
ATOM 2 X RES 1 7.940 0.632 0.000 1.00 1.00
ATOM 3 X RES 2 7.603 -0.478 0.000 1.00 1.00
@@ -1002,8 +1002,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7024 c1.moment-3=1.0315 mds.1=-0.1784 mds.2=0.0069
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7024 c1.moment-3=1.0315 mds.coord-1=-0.1784 mds.coord-2=0.0069
ATOM 1 X RES 0 8.291 -1.358 0.000 1.00 1.00
ATOM 2 X RES 1 7.948 0.609 0.000 1.00 1.00
ATOM 3 X RES 2 7.652 -0.498 0.000 1.00 1.00
@@ -1015,8 +1015,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7109 c1.moment-3=0.9832 mds.1=-0.2253 mds.2=-0.0077
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7109 c1.moment-3=0.9832 mds.coord-1=-0.2253 mds.coord-2=-0.0077
ATOM 1 X RES 0 8.329 -1.372 0.000 1.00 1.00
ATOM 2 X RES 1 7.966 0.582 0.000 1.00 1.00
ATOM 3 X RES 2 7.695 -0.503 0.000 1.00 1.00
@@ -1028,8 +1028,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7264 c1.moment-3=0.9692 mds.1=-0.2372 mds.2=-0.0248
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7264 c1.moment-3=0.9692 mds.coord-1=-0.2372 mds.coord-2=-0.0248
ATOM 1 X RES 0 8.368 -1.403 0.000 1.00 1.00
ATOM 2 X RES 1 7.990 0.559 0.000 1.00 1.00
ATOM 3 X RES 2 7.728 -0.502 0.000 1.00 1.00
@@ -1041,8 +1041,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7456 c1.moment-3=0.9624 mds.1=-0.2415 mds.2=-0.0448
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7456 c1.moment-3=0.9624 mds.coord-1=-0.2415 mds.coord-2=-0.0448
ATOM 1 X RES 0 8.400 -1.434 0.000 1.00 1.00
ATOM 2 X RES 1 8.017 0.538 0.000 1.00 1.00
ATOM 3 X RES 2 7.742 -0.506 0.000 1.00 1.00
@@ -1054,8 +1054,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7529 c1.moment-3=0.9466 mds.1=-0.2562 mds.2=-0.0539
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7529 c1.moment-3=0.9466 mds.coord-1=-0.2562 mds.coord-2=-0.0539
ATOM 1 X RES 0 8.431 -1.461 0.000 1.00 1.00
ATOM 2 X RES 1 8.046 0.536 0.000 1.00 1.00
ATOM 3 X RES 2 7.746 -0.523 0.000 1.00 1.00
@@ -1067,8 +1067,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7381 c1.moment-3=0.9144 mds.1=-0.2901 mds.2=-0.0433
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7381 c1.moment-3=0.9144 mds.coord-1=-0.2901 mds.coord-2=-0.0433
ATOM 1 X RES 0 8.459 -1.475 0.000 1.00 1.00
ATOM 2 X RES 1 8.072 0.540 0.000 1.00 1.00
ATOM 3 X RES 2 7.751 -0.545 0.000 1.00 1.00
@@ -1080,8 +1080,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7130 c1.moment-3=0.8902 mds.1=-0.3173 mds.2=-0.0215
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7130 c1.moment-3=0.8902 mds.coord-1=-0.3173 mds.coord-2=-0.0215
ATOM 1 X RES 0 8.488 -1.477 0.000 1.00 1.00
ATOM 2 X RES 1 8.088 0.550 0.000 1.00 1.00
ATOM 3 X RES 2 7.774 -0.560 0.000 1.00 1.00
@@ -1093,8 +1093,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6829 c1.moment-3=0.8996 mds.1=-0.3117 mds.2=0.0096
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6829 c1.moment-3=0.8996 mds.coord-1=-0.3117 mds.coord-2=0.0096
ATOM 1 X RES 0 8.516 -1.476 0.000 1.00 1.00
ATOM 2 X RES 1 8.095 0.562 0.000 1.00 1.00
ATOM 3 X RES 2 7.797 -0.570 0.000 1.00 1.00
@@ -1106,8 +1106,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6651 c1.moment-3=0.9352 mds.1=-0.2787 mds.2=0.0317
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6651 c1.moment-3=0.9352 mds.coord-1=-0.2787 mds.coord-2=0.0317
ATOM 1 X RES 0 8.541 -1.469 0.000 1.00 1.00
ATOM 2 X RES 1 8.096 0.560 0.000 1.00 1.00
ATOM 3 X RES 2 7.813 -0.581 0.000 1.00 1.00
@@ -1119,8 +1119,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6656 c1.moment-3=0.9823 mds.1=-0.2319 mds.2=0.0372
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6656 c1.moment-3=0.9823 mds.coord-1=-0.2319 mds.coord-2=0.0372
ATOM 1 X RES 0 8.560 -1.457 0.000 1.00 1.00
ATOM 2 X RES 1 8.098 0.551 0.000 1.00 1.00
ATOM 3 X RES 2 7.833 -0.586 0.000 1.00 1.00
@@ -1132,8 +1132,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6776 c1.moment-3=1.0233 mds.1=-0.1897 mds.2=0.0305
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6776 c1.moment-3=1.0233 mds.coord-1=-0.1897 mds.coord-2=0.0305
ATOM 1 X RES 0 8.573 -1.439 0.000 1.00 1.00
ATOM 2 X RES 1 8.109 0.537 0.000 1.00 1.00
ATOM 3 X RES 2 7.854 -0.591 0.000 1.00 1.00
@@ -1145,8 +1145,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.6975 c1.moment-3=1.0515 mds.1=-0.1592 mds.2=0.0142
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.6975 c1.moment-3=1.0515 mds.coord-1=-0.1592 mds.coord-2=0.0142
ATOM 1 X RES 0 8.598 -1.408 0.000 1.00 1.00
ATOM 2 X RES 1 8.147 0.516 0.000 1.00 1.00
ATOM 3 X RES 2 7.874 -0.594 0.000 1.00 1.00
@@ -1158,8 +1158,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7213 c1.moment-3=1.0868 mds.1=-0.1211 mds.2=-0.0049
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7213 c1.moment-3=1.0868 mds.coord-1=-0.1211 mds.coord-2=-0.0049
ATOM 1 X RES 0 8.630 -1.383 0.000 1.00 1.00
ATOM 2 X RES 1 8.203 0.504 0.000 1.00 1.00
ATOM 3 X RES 2 7.891 -0.591 0.000 1.00 1.00
@@ -1171,8 +1171,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7345 c1.moment-3=1.1105 mds.1=-0.0960 mds.2=-0.0150
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7345 c1.moment-3=1.1105 mds.coord-1=-0.0960 mds.coord-2=-0.0150
ATOM 1 X RES 0 8.664 -1.373 0.000 1.00 1.00
ATOM 2 X RES 1 8.254 0.495 0.000 1.00 1.00
ATOM 3 X RES 2 7.896 -0.584 0.000 1.00 1.00
@@ -1184,8 +1184,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7372 c1.moment-3=1.1221 mds.1=-0.0842 mds.2=-0.0162
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7372 c1.moment-3=1.1221 mds.coord-1=-0.0842 mds.coord-2=-0.0162
ATOM 1 X RES 0 8.696 -1.386 0.000 1.00 1.00
ATOM 2 X RES 1 8.307 0.483 0.000 1.00 1.00
ATOM 3 X RES 2 7.890 -0.572 0.000 1.00 1.00
@@ -1197,8 +1197,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7401 c1.moment-3=1.1246 mds.1=-0.0813 mds.2=-0.0187
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.1246 mds.coord-1=-0.0813 mds.coord-2=-0.0187
ATOM 1 X RES 0 8.723 -1.408 0.000 1.00 1.00
ATOM 2 X RES 1 8.365 0.474 0.000 1.00 1.00
ATOM 3 X RES 2 7.885 -0.551 0.000 1.00 1.00
@@ -1210,8 +1210,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7406 c1.moment-3=1.1235 mds.1=-0.0823 mds.2=-0.0193
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.1235 mds.coord-1=-0.0823 mds.coord-2=-0.0193
ATOM 1 X RES 0 8.745 -1.426 0.000 1.00 1.00
ATOM 2 X RES 1 8.417 0.480 0.000 1.00 1.00
ATOM 3 X RES 2 7.884 -0.539 0.000 1.00 1.00
@@ -1223,8 +1223,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7398 c1.moment-3=1.1287 mds.1=-0.0773 mds.2=-0.0179
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7398 c1.moment-3=1.1287 mds.coord-1=-0.0773 mds.coord-2=-0.0179
ATOM 1 X RES 0 8.764 -1.436 0.000 1.00 1.00
ATOM 2 X RES 1 8.449 0.497 0.000 1.00 1.00
ATOM 3 X RES 2 7.891 -0.522 0.000 1.00 1.00
@@ -1236,8 +1236,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7440 c1.moment-3=1.1435 mds.1=-0.0621 mds.2=-0.0202
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.1435 mds.coord-1=-0.0621 mds.coord-2=-0.0202
ATOM 1 X RES 0 8.789 -1.432 0.000 1.00 1.00
ATOM 2 X RES 1 8.463 0.527 0.000 1.00 1.00
ATOM 3 X RES 2 7.910 -0.498 0.000 1.00 1.00
@@ -1249,8 +1249,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7475 c1.moment-3=1.1604 mds.1=-0.0449 mds.2=-0.0215
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7475 c1.moment-3=1.1604 mds.coord-1=-0.0449 mds.coord-2=-0.0215
ATOM 1 X RES 0 8.805 -1.425 0.000 1.00 1.00
ATOM 2 X RES 1 8.472 0.553 0.000 1.00 1.00
ATOM 3 X RES 2 7.932 -0.475 0.000 1.00 1.00
@@ -1262,8 +1262,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7589 c1.moment-3=1.1770 mds.1=-0.0269 mds.2=-0.0307
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7589 c1.moment-3=1.1770 mds.coord-1=-0.0269 mds.coord-2=-0.0307
ATOM 1 X RES 0 8.809 -1.412 0.000 1.00 1.00
ATOM 2 X RES 1 8.491 0.566 0.000 1.00 1.00
ATOM 3 X RES 2 7.973 -0.456 0.000 1.00 1.00
@@ -1275,8 +1275,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7673 c1.moment-3=1.1955 mds.1=-0.0075 mds.2=-0.0368
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7673 c1.moment-3=1.1955 mds.coord-1=-0.0075 mds.coord-2=-0.0368
ATOM 1 X RES 0 8.794 -1.411 0.000 1.00 1.00
ATOM 2 X RES 1 8.526 0.563 0.000 1.00 1.00
ATOM 3 X RES 2 8.023 -0.447 0.000 1.00 1.00
@@ -1288,8 +1288,8 @@ END
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
-REMARK c1.moment-2=0.7690 c1.moment-3=1.2297 mds.1=0.0266 mds.2=-0.0342
+REMARK ARG=c1.moment-2,c1.moment-3,mds.coord-1,mds.coord-2
+REMARK c1.moment-2=0.7690 c1.moment-3=1.2297 mds.coord-1=0.0266 mds.coord-2=-0.0342
ATOM 1 X RES 0 8.764 -1.408 0.000 1.00 1.00
ATOM 2 X RES 1 8.562 0.547 0.000 1.00 1.00
ATOM 3 X RES 2 8.065 -0.448 0.000 1.00 1.00
diff --git a/regtest/dimred/rt-mds2/list_embed.reference b/regtest/dimred/rt-mds2/list_embed.reference
index d80ef7d424526d020c2b14246e56bb6813337cf4..efb3c8052c77b219b9f4340315eedf4f7653dd79 100644
--- a/regtest/dimred/rt-mds2/list_embed.reference
+++ b/regtest/dimred/rt-mds2/list_embed.reference
@@ -1,4 +1,4 @@
-#! FIELDS mds.1 mds.2 weight
+#! FIELDS mds.coord-1 mds.coord-2 weight
0.0594 0.0053 1.0000
0.0683 0.0034 1.0000
0.0705 0.0006 1.0000
diff --git a/regtest/dimred/rt-smap-osample/projections.reference b/regtest/dimred/rt-smap-osample/projections.reference
index 1876554fe72a730d27e095c4f7648ff9fbea4a36..7d68d4f7b5371e504c649a605ba5e8f84cc71f72 100644
--- a/regtest/dimred/rt-smap-osample/projections.reference
+++ b/regtest/dimred/rt-smap-osample/projections.reference
@@ -1,4 +1,4 @@
-#! FIELDS pp.1 pp.2 weight
+#! FIELDS pp.coord-1 pp.coord-2 weight
0.75 1.97 1.00
-0.40 -2.01 1.00
-1.23 0.97 1.00
diff --git a/regtest/dimred/rt-smap-pointwise/smap.reference b/regtest/dimred/rt-smap-pointwise/smap.reference
index 5b99083eb453084f0fc9d414f2e577e031b443e1..95fa29718adb0fcabbe10c20b37bc50967d0675f 100644
--- a/regtest/dimred/rt-smap-pointwise/smap.reference
+++ b/regtest/dimred/rt-smap-pointwise/smap.reference
@@ -1,4 +1,4 @@
-#! FIELDS smapp.1 smapp.2 weight
+#! FIELDS smapp.coord-1 smapp.coord-2 weight
5.596 0.266 1.000
-5.756 0.310 1.000
-3.017 -2.297 1.000
diff --git a/regtest/dimred/rt-smap-smacof/smap.reference b/regtest/dimred/rt-smap-smacof/smap.reference
index 0ea9ad68a7d8a8aba96f8363d728c072107847f9..93329312e634c63ec27bca2d7273d1b463d9f10d 100644
--- a/regtest/dimred/rt-smap-smacof/smap.reference
+++ b/regtest/dimred/rt-smap-smacof/smap.reference
@@ -1,4 +1,4 @@
-#! FIELDS smap.1 smap.2 weight
+#! FIELDS smap.coord-1 smap.coord-2 weight
-966.3 1318.3 1.0
-607.3 827.1 1.0
26.7 -36.8 1.0
diff --git a/regtest/dimred/rt-smap1/smap.reference b/regtest/dimred/rt-smap1/smap.reference
index a4e30520cafa969ccba7c81c2bb11a26705e9e3e..97af12c99697f370e98bcc148940715bf814c6c1 100644
--- a/regtest/dimred/rt-smap1/smap.reference
+++ b/regtest/dimred/rt-smap1/smap.reference
@@ -1,4 +1,4 @@
-#! FIELDS smap.1 smap.2 weight
+#! FIELDS smap.coord-1 smap.coord-2 weight
18.8066 10.1521 1.0000
14.0852 9.9268 1.0000
8.3328 9.6157 1.0000
diff --git a/src/dimred/DimensionalityReductionBase.cpp b/src/dimred/DimensionalityReductionBase.cpp
index 76700bc816273f80ae05c37a364c602a16053d71..0aeea038439d14a13ccd31df068e66cfd686d2f0 100644
--- a/src/dimred/DimensionalityReductionBase.cpp
+++ b/src/dimred/DimensionalityReductionBase.cpp
@@ -30,6 +30,7 @@ namespace dimred {
void DimensionalityReductionBase::registerKeywords( Keywords& keys ){
analysis::AnalysisBase::registerKeywords( keys );
keys.add("compulsory","NLOW_DIM","number of low-dimensional coordinates required");
+ keys.addOutputComponent("coord","default","the low-dimensional projections of the various input configurations");
}
DimensionalityReductionBase::DimensionalityReductionBase( const ActionOptions& ao ):
@@ -57,13 +58,13 @@ dimredbase(NULL)
// Now add fake components to the underlying ActionWithValue for the arguments
std::string num;
for(unsigned i=0;i<nlow;++i){
- Tools::convert(i+1,num); addComponent( num ); componentIsNotPeriodic( num );
+ Tools::convert(i+1,num); addComponent( "coord-" + num ); componentIsNotPeriodic( "coord-" + num );
}
}
analysis::DataCollectionObject& DimensionalityReductionBase::getStoredData( const unsigned& idat, const bool& calcdist ){
analysis::DataCollectionObject& myref=AnalysisBase::getStoredData(idat,calcdist); std::string num;
- for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref.setArgument( getLabel() + "." + num, projections(idat,i) ); }
+ for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref.setArgument( getLabel() + ".coord-" + num, projections(idat,i) ); }
return myref;
}
diff --git a/src/dimred/ProjectNonLandmarkPoints.cpp b/src/dimred/ProjectNonLandmarkPoints.cpp
index 4fb25036e2e33e7d0a4a758e3ac79b67ec85e3c9..47e9d1eb8aaf0da49a4513756771c4cab94f1862 100644
--- a/src/dimred/ProjectNonLandmarkPoints.cpp
+++ b/src/dimred/ProjectNonLandmarkPoints.cpp
@@ -71,6 +71,7 @@ void ProjectNonLandmarkPoints::registerKeywords( Keywords& keys ){
analysis::AnalysisBase::registerKeywords( keys );
keys.add("compulsory","PROJECTION","the projection that you wish to generate out-of-sample projections with");
keys.add("compulsory","CGTOL","1E-6","the tolerance for the conjugate gradient optimisation");
+ keys.addOutputComponent("coord","default","the low-dimensional projections of the various input configurations");
}
ProjectNonLandmarkPoints::ProjectNonLandmarkPoints( const ActionOptions& ao ):
@@ -86,7 +87,7 @@ mybase(NULL)
// Add fake components to the underlying ActionWithValue for the arguments
std::string num;
for(unsigned i=0;i<nlow;++i){
- Tools::convert(i+1,num); addComponent( num ); componentIsNotPeriodic( num );
+ Tools::convert(i+1,num); addComponent( "coord-" + num ); componentIsNotPeriodic( "coord-" + num );
}
log.printf(" generating out-of-sample projections using projection with label %s \n",myproj.c_str() );
@@ -117,7 +118,7 @@ void ProjectNonLandmarkPoints::generateProjection( const unsigned& idat, std::ve
analysis::DataCollectionObject& ProjectNonLandmarkPoints::getStoredData( const unsigned& idat, const bool& calcdist ){
std::vector<double> pp(nlow); generateProjection( idat, pp ); std::string num;
analysis::DataCollectionObject& myref=AnalysisBase::getStoredData(idat,calcdist);
- for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref.setArgument( getLabel() + "." + num, pp[i] ); }
+ for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref.setArgument( getLabel() + ".coord-" + num, pp[i] ); }
return myref;
}
diff --git a/user-doc/Analysis.txt b/user-doc/Analysis.txt
index 98c0a11440cf158ea8fb0988867b4cb6e41ee0f4..5e484d4fe8ecc7c573895512f33bda14e1508cfb 100644
--- a/user-doc/Analysis.txt
+++ b/user-doc/Analysis.txt
@@ -30,7 +30,7 @@ with \ref UPDATE_IF, allow you to identify the frames in your trajectory that sa
some particular criteria and output information on those frames only.
Another useful command is the \ref COMMITTOR command. This command can only be used when running
-an molecular dynamics trajectory - it cannot be used when analysing a trajectory using \ref driver.
+a molecular dynamics trajectory - it cannot be used when analysing a trajectory using \ref driver.
As detailed in the documentation for \ref COMMITTOR this command tells PLUMED (and the underlying
MD code) to stop the calculation one some criteria is satisfied.
@@ -117,10 +117,23 @@ The first of these two distance commands calculates the analytical derivtives of
while the second calculates these derivatives numerically. Obviously, if your CV is implemented
correctly these two sets of quantities should be nearly identical.
+\section storing Storing data for analysis
+
+All the analysis methods described in previous sections accumulate averages or output diagnostic information on the fly.
+That is to say these methods calculate something given the instantaneous positions of the atoms or the instantaenous
+values of a set of collective variables. Many methods (e.g. dimensionality reduction and clustering) will not work like
+this, however, as information from multiple trajectory frames is required at the point when the analysis is performed. In other
+words the output from these types of analysis cannot be accumulated one frame at time. When using these methods you must therefore
+store trajectory frames for later analysis. You can do this storing by using the following action:
+
+<table align=center frame=void width=95%% cellpadding=5%%>
+<tr> <td width=5%> \subpage COLLECT_FRAMES </td> <td> Collect and store trajectory frames for later analysis with one of the methods detailed below. </td> </tr>
+</table>
+
\section dissimilaritym Calculating dissimilarity matrices
-One of the simplest things that we can do with a trajectory is that we can calculate the dissimilarity between
-every pair of frames within it. When using the \ref dimred "dimensionality reduction" algorithms described in
+One of the simplest things that we can do if we have stored a set of trajectory frames using \ref COLLECT_FRAMES is we can calculate the dissimilarity between
+every pair of frames we have stored. When using the \ref dimred "dimensionality reduction" algorithms described in
the sections that follow the first step is to calculate this matrix. Consequently, within PLUMED the following
command will collect the trajectory data as your simulation progressed and calculate the dissimilarities:
@@ -142,13 +155,9 @@ external file
<table align=center frame=void width=95%% cellpadding=5%%>
<tr> <td width=5%> \subpage READ_DISSIMILARITY_MATRIX </td> <td> Read a matrix of dissimilarities between a trajectory of atomic configurations from a file. </td> </tr>
-<tr> <td width=5%> \subpage READ_ANALYSIS_FRAMES </td> <td> Store the frames in trajectory to use in tandem with a dissimilarity matrix read using \ref READ_DISSIMILARITY_MATRIX </td> </tr>
</table>
-N.B. You can only use the two commands above when you are doing post-processing. Furthermore, as with the grids described previously the
-STRIDE keyword tells PLUMED how frequently to collect data from the trajectory. The RUN keyword then tells PLUMED how frequently to calculate the matrix
-of dissimilarities. As described above if RUN is not present and you are analysing trajectories using \ref driver all the data in
-the trajectory (with the exception of the first frame) will be analysed.
+N.B. You can only use the two commands above when you are doing post-processing.
\section landmarks Landmark Selection
@@ -162,8 +171,10 @@ that are available in PLUMED are as follows
In general most of these landmark selection algorithms must be used in tandem with a \ref dissimilaritym "dissimilarity matrix" object as as follows:
\verbatim
-ss1: EUCLIDEAN_DISSIMILARITIES STRIDE=1 USE_ALL_DATA ARG=d1
+data: COLLECT_FRAMES ARG=d1 STRIDE=1
+ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=300
+OUTPUT_COLVAR_FILE USE_OUTPUT_DATA_FROM=ll2 FILE=mylandmarks
\endverbatim
When landmark selection is performed in this way a weight is ascribed to each of the landmark configurations. This weight is
@@ -197,7 +208,8 @@ the following <a href="https://www.youtube.com/watch?v=ofC2qz0_9_A&feature=youtu
Within PLUMED running an input to run a dimensionality reduction algorithm can be as simple as:
\verbatim
-ss1: EUCLIDEAN_DISSIMILARITIES STRIDE=1 USE_ALL_DATA ARG=d1
+data: COLLECT_FRAMES STRIDE=1 ARG=d1
+ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ss1 NLOW_DIM=2
\endverbatim
@@ -205,7 +217,8 @@ Where we have to use the \ref EUCLIDEAN_DISSIMILARITIES action here in order to
We can even throw some landmark selection into this procedure and perform
\verbatim
-ss1: EUCLIDEAN_DISSIMILARITIES STRIDE=1 USE_ALL_DATA ARG=d1
+data: COLLECT_FRAMES STRIDE=1 ARG=d1
+ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=300
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ll2 NLOW_DIM=2
osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=ss1 PROJECTION=smap
@@ -228,6 +241,10 @@ The following methods are available for printing the result output by the variou
<tr> <td width=5%> \subpage OUTPUT_ANALYSIS_DATA_TO_PDB </td> <td> Output the results from an analysis using the PDB file format.</td> </tr>
</table>
+Using the above commands to output the data from any form of analysis is important as <b> the STRIDE with which you output the data to a COLVAR or PDB file
+controls how frequently the analysis is performed on the collected data </b>. If you specified no stride on the output lines then PLUMED assumes
+you want to perform analysis on the entire trajectory.
+
If you use the above commands to output data from one of the \ref landmarks algorithms then only the second will give you information on the
atomic positions in your landmark configurations and their associated weights. The first of these commands will give the values of the colvars
in the landmark configurations only. If you use the above commands to output data from one of the \ref dimred algorithms then