# HG changeset patch # User iuc # Date 1759954414 0 # Node ID 2ed0df0360e5ed73e264af758a50d90beb47d874 planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/main/tools/constava commit 77814d75404602f3fb6b791dd79a17653de22d45 diff -r 000000000000 -r 2ed0df0360e5 constava.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/constava.xml Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,775 @@ + + + calculates conformational-state probabilities and variability in structural ensembles + + + macros.xml + + + topic_0130 + + + operation_0249 + + + constava + + + + constava --version + + + + Agg + 1 + 1 + + +
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+ + + + + + + + + + + + + + + + + + + + `_ analyzes conformational ensembles to calculate **conformational state propensities** + and **conformational state variability**. + + **Conformational state propensities** describe how likely each residue is to occupy a given conformational state, + whereas **conformational state variability** measures the residue's ability to transition between conformational states. + + Each conformational state is represented by a statistical model derived from the backbone dihedral angles (φ, ψ). + The default models were obtained from an analysis of NMR ensembles and chemical shifts. + To perform an analysis, you must provide φ- and ψ-angles for each conformational state in the ensemble. + + The conformational states were defined according to residue behavior across NMR ensembles: + + - **Core helix** (column ``coreHelix``): Residues that exclusively adopt a helical conformation in all models of their associated ensemble, with shiftCrypt values ≤ 0.2 (N = 93,957 residues). + - **Surrounding helix** (column ``surrHelix``): Residues that adopt a helical conformation in the majority of models, with shiftCrypt values in the range (0.2, 0.4] (N = 8,180 residues). + - **Core sheet** (column ``coreSheet``): Residues that exclusively adopt an extended conformation in all models, with shiftCrypt values ≥ 0.8 (N = 47,280 residues). + - **Surrounding sheet** (column ``surrSheet``): Residues that adopt an extended conformation in most models, with shiftCrypt values in the range [0.6, 0.8) (N = 11,280 residues). + - **Turn** (column ``Turn``): Residues that adopt a turn conformation in most models, with shiftCrypt values in the range (0.4, 0.6) (N = 75,377 residues). + - **Other** (column ``Other``): Residues that adopt a coil conformation in most models, also with shiftCrypt values in the range (0.4, 0.6) (N = 74,542 residues). + + **Input Data and Parameters** + + *Constava* requires backbone dihedral angles extracted from the conformational ensemble as input data. + These angles can be generated with *GROMACS* using the ``gmx chi`` module (set the input format to `'xvg'`), + or they can be obtained using the Python submodule ``constava dihedrals``, which supports a wide range of molecular dynamics and structure formats. + + - **Input files:** Provide files containing the dihedral angles. Supported formats include CSV and XVG. + - **Angle units:** Specify whether the dihedral angles in your files are expressed in radians or degrees. + + .. class:: infomark + + **Example files:** Example datasets in both formats are available in the + `data directory on GitHub `_. + + The ``constava dihedrals`` submodule extracts backbone dihedral angles from conformational ensembles. + By default, it outputs the results in radians, which is the preferred format for ``constava analyze``. + + **Kernel Options** + + Configure the probability density functions (PDFs) used in the analysis. You can choose predefined PDFs + or fit custom ones from your own data. + + **Subsampling Options** + + You can apply different subsampling strategies, such as window-based analysis or bootstrap sampling, + to assess data variability and statistical robustness. + + - **Window size:** Define the frame size for moving-window analyses (multiple consecutive samples). + - **Bootstrap size:** Specify the number of bootstrap samples to improve statistical confidence. + + **Results and Output Files** + + *Constava* produces an output file containing the calculated variability and propensity measures. + The file format and level of detail depend on your configuration and the selected subsampling options. + + - **Output precision:** Set the decimal places to include in the output file. + + .. class:: warningmark + + **Note:** Accurate results require careful parameter selection. Default settings are provided for convenience, + but they may need adjustment depending on your dataset and analysis goals. + + **Project Links** + + This tool uses the Python package `constava` available via PyPI and BioConda. + + - Source code repository on `GitHub `_ + - Python package on `PyPI `_ + - Conda recipe on `BioConda `_ + - Conda package on `Anaconda (BioConda channel) `_ + - Tool profile on `Bio.Tools `_ + ]]> + + 10.1093/nargab/lqae082 + 10.1016/j.jmb.2024.168900 + + diff -r 000000000000 -r 2ed0df0360e5 macros.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,11 @@ + + 1.1.0 + 0 + 24.2 + + + constava + + + + diff -r 000000000000 -r 2ed0df0360e5 test-data/csv/dihedrals.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/csv/dihedrals.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,18686 @@ +#Frame,ResIndex,ResName,Phi[rad],Psi[rad] +0,2,PRO,-0.870368,2.680134 +1,2,PRO,-0.963301,2.342940 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20:13:34 2025 +0000 @@ -0,0 +1,7 @@ +#Frame,ResIndex,ResName,Phi[rad],Psi[rad] +0,2,PRO,-0.870368,2.680134 +1,2,PRO,-0.963301,2.342940 +2,2,PRO,-1.149551,2.735660 +3,2,PRO,-1.046082,2.776682 +4,2,PRO,-0.837896,2.334473 +5,2,PRO,-0.996305,2.623862 diff -r 000000000000 -r 2ed0df0360e5 test-data/custom-training-data/constava_csdata.mini.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/custom-training-data/constava_csdata.mini.json Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,134 @@ +{ + "coreHelix": [ + [ + -0.7312929565856241, + -0.6478662183402951 + ], + [ + -0.6031857894892403, + -0.6080727113948244 + ], + [ + -0.898146433076282, + -0.8248426044925201 + ], + [ + -0.7600908892435305, + -0.5265658353266892 + ], + [ + -0.6024876577884426, + -0.8639379797371931 + ] + ], + "surrHelix": [ + [ + -1.7749998492782333, + -0.654673002423073 + ], + [ + -1.4011503235010478, + -0.8854055295367234 + ], + [ + -1.5023794201167189, + -0.9278170303601855 + ], + [ + -1.546012651416577, + 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2025 +0000 @@ -0,0 +1,2 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window/3/,,2,PRO,0.00000,0.00000,0.00002,0.04409,0.10033,0.85556,0.01048 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_004.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_004.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,2 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window/3/,,2,PRO,0.00000,0.00000,0.00001,0.03922,0.10138,0.85939,0.01038 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_005.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_005.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,2 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window/3/,,2,PRO,0.00000,0.00000,0.91215,0.00000,0.08785,0.00000,0.16051 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_006.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_006.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,2 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window/3/,,2,PRO,0.00000,0.00000,0.94380,0.00000,0.05620,0.00000,0.11889 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_007.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_007.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,2 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +bootstrap/3/10/89/,,2,PRO,0.00000,0.00000,0.00001,0.03270,0.11058,0.85671,0.01864 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_008.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_008.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,11 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +bootstrap_series/3/10/89/,0,2,PRO,0.00000,0.00000,0.00001,0.03628,0.10687,0.85684,0.00515 +bootstrap_series/3/10/89/,1,2,PRO,0.00000,0.00000,0.00000,0.01756,0.11842,0.86402,0.01855 +bootstrap_series/3/10/89/,2,2,PRO,0.00000,0.00000,0.00000,0.01441,0.12826,0.85733,0.02545 +bootstrap_series/3/10/89/,3,2,PRO,0.00000,0.00000,0.00001,0.03628,0.10687,0.85684,0.00515 +bootstrap_series/3/10/89/,4,2,PRO,0.00000,0.00000,0.00000,0.01970,0.12088,0.85942,0.01681 +bootstrap_series/3/10/89/,5,2,PRO,0.00000,0.00000,0.00001,0.03112,0.10561,0.86327,0.00838 +bootstrap_series/3/10/89/,6,2,PRO,0.00000,0.00000,0.00003,0.04485,0.10317,0.85195,0.01500 +bootstrap_series/3/10/89/,7,2,PRO,0.00000,0.00000,0.00001,0.04008,0.10132,0.85859,0.01199 +bootstrap_series/3/10/89/,8,2,PRO,0.00000,0.00000,0.00003,0.06374,0.09184,0.84438,0.03829 +bootstrap_series/3/10/89/,9,2,PRO,0.00000,0.00000,0.00000,0.02300,0.12253,0.85446,0.01556 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_009.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_009.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,2 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +bootstrap/3/10/89/,,2,PRO,0.00000,0.00000,0.00002,0.03676,0.10775,0.85546,0.01946 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_010.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_010.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,2 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +bootstrap/3/10/89/,,2,PRO,0.00000,0.00000,0.68607,0.00000,0.31393,0.00000,0.56026 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_011.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_011.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,11 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +bootstrap_series/3/10/89/,0,2,PRO,0.00000,0.00000,0.00002,0.04080,0.10369,0.85548,0.00573 +bootstrap_series/3/10/89/,1,2,PRO,0.00000,0.00000,0.00000,0.01971,0.11697,0.86332,0.02092 +bootstrap_series/3/10/89/,2,2,PRO,0.00000,0.00000,0.00000,0.01747,0.12352,0.85900,0.02517 +bootstrap_series/3/10/89/,3,2,PRO,0.00000,0.00000,0.00002,0.04080,0.10369,0.85548,0.00573 +bootstrap_series/3/10/89/,4,2,PRO,0.00000,0.00000,0.00001,0.02267,0.11710,0.86022,0.01756 +bootstrap_series/3/10/89/,5,2,PRO,0.00000,0.00000,0.00002,0.03396,0.10451,0.86152,0.00742 +bootstrap_series/3/10/89/,6,2,PRO,0.00000,0.00000,0.00005,0.05021,0.10029,0.84945,0.01652 +bootstrap_series/3/10/89/,7,2,PRO,0.00000,0.00000,0.00002,0.04381,0.10054,0.85563,0.01009 +bootstrap_series/3/10/89/,8,2,PRO,0.00000,0.00000,0.00006,0.07087,0.09074,0.83832,0.04179 +bootstrap_series/3/10/89/,9,2,PRO,0.00000,0.00000,0.00001,0.02731,0.11647,0.85622,0.01288 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_012.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_012.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,11 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +bootstrap_series/3/10/89/,0,2,PRO,0.00000,0.00000,0.98197,0.00000,0.01803,0.00000,0.41846 +bootstrap_series/3/10/89/,1,2,PRO,0.00000,0.00000,0.01825,0.00000,0.98175,0.00000,0.94443 +bootstrap_series/3/10/89/,2,2,PRO,0.00000,0.00000,0.00437,0.00000,0.99563,0.00000,0.96406 +bootstrap_series/3/10/89/,3,2,PRO,0.00000,0.00000,0.98197,0.00000,0.01803,0.00000,0.41846 +bootstrap_series/3/10/89/,4,2,PRO,0.00000,0.00000,0.28569,0.00000,0.71431,0.00000,0.56622 +bootstrap_series/3/10/89/,5,2,PRO,0.00000,0.00000,0.89313,0.00000,0.10687,0.00000,0.29283 +bootstrap_series/3/10/89/,6,2,PRO,0.00000,0.00000,0.99877,0.00000,0.00123,0.00000,0.44223 +bootstrap_series/3/10/89/,7,2,PRO,0.00000,0.00000,0.97419,0.00000,0.02581,0.00000,0.40747 +bootstrap_series/3/10/89/,8,2,PRO,0.00000,0.00000,0.99964,0.00000,0.00036,0.00000,0.44346 +bootstrap_series/3/10/89/,9,2,PRO,0.00000,0.00000,0.72270,0.00000,0.27730,0.00000,0.05180 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_013.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_013.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,3 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +bootstrap/10/10/18/,,2,PRO,0.00000,0.00000,0.00000,0.00002,0.00095,0.99902,0.00016 +bootstrap/20/10/18/,,2,PRO,0.00000,0.00000,0.00000,0.00000,0.00000,1.00000,0.00000 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_014.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_014.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,4 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window/3/,,2,PRO,0.00000,0.00000,0.00002,0.04409,0.10033,0.85556,0.01048 +window/5/,,2,PRO,0.00000,0.00000,0.00000,0.00574,0.02820,0.96606,0.00122 +window/7/,,2,PRO,0.00000,0.00000,0.00000,0.00177,0.01488,0.98336,0.00000 diff -r 000000000000 -r 2ed0df0360e5 test-data/expected/test_015.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected/test_015.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,15 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window_series/5/,0,2,PRO,0.000,0.000,0.000,0.005,0.029,0.966,0.001 +window_series/5/,1,2,PRO,0.000,0.000,0.000,0.007,0.027,0.966,0.001 +window_series/7/,0,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/7/,1,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/9/,0,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/9/,1,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/9/,2,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/9/,3,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/11/,0,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/11/,1,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/11/,2,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/11/,3,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/11/,4,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 +window_series/11/,5,2,PRO,0.000,0.000,0.000,0.002,0.015,0.983,0.000 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiALA18.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiALA18.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -69.977 -38.8943 + -58.6285 -41.5784 + -56.8258 -39.2284 + -64.0002 -41.0959 + -71.8404 -36.1627 + -66.3372 -36.8324 + -56.4627 -51.495 + -54.9343 -40.9863 + -57.4485 -42.6722 + -59.481 -38.3147 + -59.2806 -44.2375 + -59.5897 -44.4555 + -58.5681 -38.4243 + -55.1649 -48.8579 + -80.3551 -31.6699 + -59.4868 -31.8371 + -68.3125 -36.4705 + -68.4594 -39.3007 + -61.2507 -38.4114 + -62.0661 -30.2265 + -62.0436 -36.44 + -63.6976 -36.0248 + -56.9324 -40.2755 + -61.527 -32.6244 + -45.4653 -49.4835 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiALA19.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiALA19.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -75.4872 -17.6648 + -66.9022 -32.6871 + -67.1887 -31.8829 + -60.2405 -43.6356 + -69.6513 -26.6054 + -65.8675 -42.3495 + -68.136 -40.4671 + -70.4895 -33.6945 + -60.1302 -35.3151 + -74.4131 -23.6793 + -62.1179 -44.8482 + -55.4056 -43.0754 + -59.6432 -32.8489 + -63.9693 -36.4876 + -64.2119 -41.3707 + -64.752 -20.1831 + -62.8115 -40.8596 + -72.7087 -16.331 + -69.3938 -40.5049 + -80.2946 -17.4096 + -67.2834 -27.1436 + -78.9865 -16.9284 + -61.3557 -49.346 + -61.0762 -43.3649 + -69.9743 -39.0576 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiALA26.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiALA26.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -78.2176 -12.8407 + -63.6687 -37.0708 + -60.4393 -34.3637 + -58.293 -43.6674 + -61.0636 -49.6124 + -67.6552 -33.9583 + -64.3298 -38.1885 + -67.1706 -41.172 + -68.1174 -30.6837 + -66.9888 -38.874 + -61.0564 -44.8444 + -54.2585 -48.4123 + -58.8691 -49.8332 + -50.6003 -55.4731 + -71.6762 -36.1857 + -66.2534 -31.0372 + -59.0057 -41.1664 + -56.6521 -40.0902 + -62.4077 -39.9261 + -59.5843 -36.2625 + -53.9696 -40.5172 + -59.9662 -47.2276 + -67.7947 -26.8764 + -61.3336 -32.3155 + -56.9008 -44.9878 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiARG29.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiARG29.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -65.6365 -31.4058 + -64.864 -47.4203 + -59.9178 -52.4209 + -59.8031 -38.5547 + -60.7739 -42.2233 + -67.4755 -31.0249 + -72.0532 -37.6716 + -82.1811 -16.7054 + -73.8088 -24.0615 + -62.9173 -39.1244 + -69.3825 -35.3613 + -64.4864 -31.2529 + -66.1503 -50.3092 + -60.8585 -40.2115 + -60.7357 -49.6778 + -62.7703 -40.2346 + -76.0201 -27.4844 + -67.8327 -44.5855 + -59.1269 -49.0375 + -57.9132 -50.4387 + -63.4934 -46.706 + -60.2384 -31.4484 + -73.6607 -39.0191 + -55.926 -38.9951 + -86.5127 -0.584101 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiASN15.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiASN15.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -59.8154 -33.7455 + -61.225 -46.2676 + -67.654 -41.4153 + -62.7125 -35.8312 + -55.2804 -39.7899 + -55.4242 -49.3875 + -63.8238 -43.8857 + -65.3185 -41.3174 + -64.7925 -43.4814 + -61.4725 -39.8809 + -64.2331 -38.57 + -61.5685 -44.6794 + -55.9821 -50.9809 + -60.2997 -44.3093 + -65.2003 -42.7896 + -55.5939 -45.2789 + -67.4947 -31.8467 + -67.9034 -38.6345 + -66.2946 -39.261 + -58.4745 -38.3955 + -62.9086 -33.7705 + -59.5431 -44.4827 + -60.4397 -35.2855 + -58.6715 -47.103 + -70.9334 -29.6351 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiASN27.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiASN27.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -76.0332 -37.7923 + -68.0223 -48.5336 + -56.8314 -45.4196 + -82.6338 -37.2975 + -54.3602 -35.9033 + -56.4268 -40.149 + -72.4157 -41.4313 + -58.8258 -42.4618 + -63.6445 -44.8335 + -66.7995 -35.2146 + -64.2225 -36.1593 + -62.1109 -44.157 + -58.3288 -39.7266 + -56.3314 -39.4012 + -62.1673 -45.9699 + -79.0584 -27.9079 + -62.8035 -44.9818 + -63.9313 -43.5565 + -64.0261 -38.6229 + -57.9733 -41.1211 + -62.8605 -44.5949 + -58.1554 -39.5405 + -72.5757 -34.8506 + -59.0564 -41.0338 + -58.0318 -42.5154 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiASN3.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiASN3.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -68.5968 158.22 + -128.524 165.682 + -106.799 115.446 + -73.487 164.396 + -70.8714 152.654 + -84.6823 130.2 + -117.589 132.615 + -90.9702 142.699 + -58.1784 154.479 + -104.887 126.115 + -95.6711 136.26 + -115.736 135.533 + -116.289 129.49 + -93.6141 147.179 + -82.9878 134.439 + -112.306 140.307 + -95.761 138.527 + -95.1143 144.276 + -109.697 142.67 + -118.985 140.277 + -81.9833 130.258 + -88.0109 149.531 + -96.7936 112.825 + -58.7845 135.587 + -125.279 160.102 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiASN32.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiASN32.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -86.3496 -49.5397 + -117.245 3.63639 + -117.508 4.67715 + -112.013 -21.9737 + -90.8556 -24.5084 + -67.8667 -43.8326 + -93.6696 0.728385 + -82.0973 -27.6236 + -76.7358 -23.9718 + -98.7762 0.55813 + -97.2108 4.95765 + -105.66 0.408476 + -77.7384 -25.598 + -101.615 0.453498 + -87.6595 -5.33222 + -82.5207 -14.3554 + -91.7632 -9.11051 + -87.0378 -14.8731 + -70.4841 -55.2938 + -83.0155 -20.5163 + -89.5593 -15.0827 + -83.8368 -11.1372 + -89.5427 -13.2401 + -106.662 9.93853 + -74.1924 -19.7083 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiASP12.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiASP12.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -84.2966 -8.08449 + -159.105 -14.0983 + -137.889 -20.3528 + -134.014 -20.4816 + -152.782 -2.77705 + -134.624 -2.29327 + -151.701 1.06338 + -117.694 -21.164 + -157.746 -6.05811 + -127.462 1.32079 + -153.994 -7.49357 + -153.048 -25.459 + -113.153 -77.9532 + -157.853 -9.56973 + -133.981 -11.2973 + -126.465 -11.3882 + -141.851 0.3947 + -106.999 -11.1844 + -138.018 -20.2732 + -148.526 -5.46934 + -125.5 -7.84833 + -159.821 -7.41768 + -131.94 -14.3285 + -138.29 -15.2751 + -153.952 -13.1196 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiASP37.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiASP37.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -94.8511 -7.74207 + -88.179 -18.2662 + -82.6577 -35.6931 + -76.8575 -18.7037 + -106.621 -4.90861 + -104.399 -29.2694 + -105.998 -24.5497 + -91.2896 -0.376097 + -111.236 -13.7529 + -107.955 -25.2282 + -87.3301 -19.4219 + -86.3458 -37.0459 + -104.932 -39.9683 + -93.3162 -24.3842 + -92.3178 -26.139 + -101.397 -6.24733 + -96.4379 -14.1164 + -93.8721 19.2451 + -109.246 -1.4636 + -100.265 -36.9337 + -88.7635 -28.5627 + -110.94 -12.4994 + -106.744 -26.4059 + -94.4393 -16.1028 + -102.825 -6.23328 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLN20.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLN20.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -65.7817 -37.8694 + -65.7021 -34.8871 + -66.69 -46.4891 + -64.3724 -33.9125 + -61.9784 -48.1193 + -61.8636 -41.6754 + -60.759 -45.6846 + -66.0927 -33.4013 + -64.7673 -44.8269 + -56.97 -43.159 + -56.725 -41.4043 + -82.4472 -13.8942 + -67.2993 -38.3385 + -57.8931 -37.1151 + -62.6161 -43.3311 + -79.7253 -29.6185 + -54.85 -45.8453 + -65.6718 -40.439 + -60.5641 -38.0672 + -68.1031 -38.2128 + -59.5361 -42.1575 + -65.5308 -43.743 + -55.9728 -41.1013 + -76.8292 -31.6565 + -53.6981 -50.8697 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLN43.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLN43.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -63.3991 149.789 + -70.042 154.195 + -87.8307 142.071 + -58.53 134.759 + -67.099 135.862 + -67.9631 140.355 + -63.1338 146.733 + -83.1827 148.994 + -108.952 134.195 + -63.1095 146.687 + -66.6234 137.241 + -65.6144 144.836 + -54.7697 141.035 + -61.0789 146.753 + -70.1762 143.001 + -55.628 141.159 + -75.3933 142.764 + -56.2397 144.359 + -59.6232 148.116 + -93.8119 158.987 + -64.7497 133.399 + -63.7466 162.9 + -77.0224 136.597 + -68.4267 148.584 + -80.3374 145.486 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLY1.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLY1.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 115.553 -166.365 + -85.6893 -159.921 + -102.448 -122.227 + 121.432 145.57 + 119.953 -165.248 + 95.4345 -175.494 + 128.863 166.355 + -12.2407 151.959 + 7.01884 179.063 + 107.124 -172.261 + -115.232 -132.275 + 100.879 -104.916 + -129.648 -121.815 + -2.04525 -174.47 + 132.237 -168.644 + -116.359 178.057 + 118.794 -176.658 + 103.684 133.624 + 123.05 -174.427 + -20.2604 -129.645 + -136.065 -175.764 + 111.96 137.601 + -13.1379 -155.557 + -121.145 175.842 + -127.083 -176.301 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLY11.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLY11.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 82.4407 130.386 + 99.8417 177.984 + 141.693 150.238 + 149.87 155.104 + 108.994 -172.535 + 81.2472 158.043 + 73.9161 -170.801 + 115.234 169.416 + 70.1543 178.891 + 103.131 144.104 + 84.9164 -159.375 + 103.263 171.791 + 61.7901 179.749 + 71.7059 -166.104 + 64.635 -179.242 + 98.7111 176.612 + 93.2352 169.359 + 73.3979 147.829 + 93.1167 177.214 + 104.22 -173.504 + 84.1445 171.325 + 82.3377 -173.734 + 92.8793 164.969 + 96.4121 168.862 + 164.927 170.306 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLY22.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLY22.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 53.8055 59.7266 + 53.6222 40.5077 + 80.2462 39.6485 + 73.7631 40.971 + 88.1713 21.8278 + 105.624 19.0884 + 99.7923 45.4826 + 73.7264 39.6537 + 77.1024 30.1348 + 65.244 42.7563 + 87.5379 11.4128 + 68.2238 31.6964 + 80.6102 8.81374 + 67.0376 30.0979 + 68.4343 40.6261 + 90.245 30.2499 + 54.4105 32.1567 + 84.6578 46.2306 + 77.3739 37.5356 + 52.9905 41.8111 + 79.6959 46.2329 + 69.6357 45.119 + 95.0253 25.5472 + 73.7673 43.9505 + 84.0498 38.45 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLY33.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLY33.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 81.6976 63.5281 + 58.9777 43.4816 + 63.8162 31.2938 + 69.9945 33.9137 + 74.0253 27.754 + 104.962 25.3666 + 54.2303 35.0805 + 79.2808 42.3684 + 65.8475 33.921 + 66.123 48.0019 + 53.7329 35.9217 + 77.6868 22.2727 + 71.2075 21.3187 + 68.8467 26.6388 + 59.235 35.9392 + 74.1354 37.1098 + 83.3853 18.7945 + 84.0146 16.4932 + 124.594 16.1537 + 83.0138 33.4906 + 65.0311 36.267 + 62.2808 46.3476 + 65.0379 48.7252 + 62.7612 22.7655 + 79.0625 16.1465 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLY36.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLY36.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 80.0797 136.72 + -65.1734 147.766 + -56.437 140.947 + -61.9771 121.634 + 65.5893 179.025 + 92.6318 160.199 + 83.202 -179.104 + 86.4371 158.226 + 58.06 179.39 + 73.1089 -179.218 + 98.6128 149.589 + 92.7465 168.326 + 56.96 -179.116 + 99.7659 159.747 + 129.786 142.538 + 54.591 -174.165 + 65.5667 -172.904 + 76.964 -178.234 + 47.849 -136.515 + 54.5284 -158.338 + 95.8126 160.369 + 73.9145 -173.201 + 71.4746 177.954 + 68.8447 160.313 + 60.366 -160.121 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLY42.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLY42.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 129.577 -2.83145 + 86.8891 5.31449 + 95.0913 -0.854466 + 121.686 -40.9867 + 96.8279 6.29641 + 75.2252 13.2918 + 118.208 -8.61314 + 82.2399 17.318 + 70.8032 29.3299 + 81.7692 8.05546 + 121.335 -15.299 + 107.888 -15.3551 + 100.971 -5.35302 + 111.783 -16.3603 + 114.214 -6.00062 + 87.3817 -8.056 + 110.652 -6.52283 + 127.7 -33.9407 + 102.136 -17.4581 + 108.039 2.25197 + 87.4675 6.53038 + 95.7425 -2.05629 + 117.341 -2.0799 + 117.105 -13.9612 + 99.5863 17.2906 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiGLY50.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiGLY50.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 37.4598 -140.299 + 70.882 174.069 + 64.9118 164.578 + 53.0611 -158.316 + -60.4306 -173.211 + 73.6654 155.79 + 62.1639 -146.48 + 58.1511 -160.008 + 82.7623 -137.676 + 68.5732 -161.097 + 79.0159 -174.424 + 57.093 177.451 + 52.4385 -170.687 + 65.8211 168.242 + 75.9184 150.477 + 80.4887 156.896 + 61.9464 -175.533 + 43.2774 -134.026 + 64.9216 -168.512 + 68.7267 -172.924 + 57.6631 -166.296 + 50.6991 -151.181 + 61.0746 -157.206 + 81.8324 175.698 + 75.2657 -170.73 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiILE17.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiILE17.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -94.5011 -9.36939 + -60.6415 -47.7531 + -66.0468 -39.2702 + -53.5538 -41.7525 + -68.0456 -34.0297 + -56.308 -43.937 + -65.4853 -43.4305 + -63.0039 -48.3292 + -51.6675 -53.7176 + -52.7177 -46.223 + -52.5622 -36.4445 + -65.0545 -44.5162 + -64.8718 -47.3552 + -70.0855 -38.1027 + -65.3136 -37.0222 + -60.6756 -51.498 + -80.875 -29.9579 + -58.8752 -39.1099 + -56.259 -44.3044 + -50.5925 -47.9112 + -68.9886 -43.6329 + -75.6925 -34.1242 + -53.0479 -56.2509 + -59.1693 -44.6797 + -68.9221 -50.7459 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiILE34.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiILE34.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -110.761 136.65 + -125.652 148.978 + -123.037 119.933 + -113.789 137.255 + -80.2517 134.567 + -63.7395 111.291 + -75.2243 115.649 + -59.0477 132.172 + -77.8275 134.102 + -96.5333 133.799 + -75.8114 127.927 + -76.4351 149.19 + -46.2998 118.692 + -74.5296 119.582 + -68.5511 108.443 + -90.0012 112.733 + -66.9948 149.08 + -65.2133 125.082 + -72.7111 120.766 + -82.4187 126.758 + -52.6106 111.955 + -67.7383 136.564 + -71.2341 140.996 + -66.1715 136.013 + -54.2779 137.427 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiILE39.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiILE39.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -95.4353 126.179 + -113.266 137.066 + -123.131 146.467 + -131.442 130.668 + -112.612 121.387 + -82.6148 130.073 + -130.084 124.846 + -117.98 121.388 + -115.658 147.465 + -122.696 138.337 + -116.226 128.916 + -100.753 128.222 + -93.1446 128.443 + -120.052 108.776 + -102.633 137.727 + -118.054 142.734 + -128.519 142.195 + -157.004 150.708 + -130.254 131.893 + -112.94 136.887 + -102.455 112.793 + -107.132 118.631 + -124.836 147.429 + -97.1969 150.14 + -137.848 134.632 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiILE46.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiILE46.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -87.8235 138.548 + -77.8293 129.062 + -73.2415 116.938 + -65.9706 122.818 + -118.638 137.052 + -125.713 128.111 + -123.427 117.37 + -123.287 129.179 + -118.168 128.446 + -111.426 133.031 + -123.241 122.473 + -91.9004 130.315 + -138.428 138.85 + -115.793 124.996 + -127.953 127.187 + -137.26 144.381 + -142.362 127.454 + -113.879 125.544 + -126.253 121.654 + -122.28 134.768 + -114.412 129.024 + -105.117 108.899 + -124.934 113.983 + -113.756 104.74 + -129 103.576 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLEU14.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLEU14.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -47.3761 -49.4359 + -51.5956 -35.1069 + -51.9304 -42.3186 + -53.9678 -45.2263 + -55.2931 -51.6268 + -54.8887 -45.6071 + -58.3315 -47.5191 + -20.8784 -59.1733 + -41.5164 -41.8482 + -60.79 -44.1932 + -64.1218 -43.4068 + -58.8321 -41.5341 + -52.8632 -42.1493 + -51.7804 -49.564 + -62.4758 -43.7762 + -39.938 -59.67 + -55.6002 -41.4391 + -59.8931 -52.2402 + -51.0599 -42.7466 + -53.6025 -46.7576 + -59.0983 -41.826 + -55.3595 -53.2352 + -60.1841 -47.3011 + -59.5762 -40.8873 + -62.1555 -38.1528 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLEU28.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLEU28.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -70.909 -29.1473 + -57.9639 -37.8211 + -71.1826 -37.6463 + -57.7776 -40.606 + -64.6404 -49.7101 + -66.0659 -49.8439 + -62.3888 -34.3761 + -65.1919 -43.5876 + -64.5229 -42.6324 + -62.9483 -51.3837 + -60.7814 -44.54 + -58.6 -48.5809 + -70.0821 -47.2278 + -58.9417 -47.5668 + -59.5722 -49.3951 + -64.6375 -41.0463 + -64.0405 -39.9224 + -63.5176 -44.2405 + -66.3189 -42.2467 + -78.632 -30.7447 + -65.1921 -45.1385 + -71.4131 -49.3914 + -68.7096 -42.2209 + -58.7026 -46.1205 + -70.1037 -46.627 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLEU38.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLEU38.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -56.0027 110.021 + -78.1111 120.239 + -76.999 114.866 + -66.7907 130.196 + -104.746 109.521 + -75.5842 84.2362 + -85.7359 125.147 + -85.3783 123.113 + -98.3187 124.533 + -70.1357 119.069 + -83.9033 124.582 + -84.3319 103.755 + -69.421 108.821 + -86.059 118.377 + -95.7565 114.801 + -86.7699 125.245 + -86.7617 120.754 + -130.933 162.804 + -96.1329 132.391 + -59.1499 108.555 + -118.44 138.762 + -92.8107 116.717 + -84.1152 125.475 + -94.448 107.741 + -86.8828 156.965 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLEU45.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLEU45.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -108.986 120.66 + -121.989 121.556 + -115.029 109.018 + -90.0942 123.275 + -138.667 118.516 + -124.683 130.627 + -114.103 130.863 + -112.361 136.676 + -130.744 137.515 + -128.011 123.761 + -116.658 124.072 + -101.277 116.126 + -95.2211 157.073 + -112.592 139.36 + -109.866 136.374 + -127.267 142.821 + -127.033 137.506 + -119.506 118.109 + -109.611 135.665 + -114.696 145.387 + -111.097 132.234 + -90.7959 128.12 + -127.961 137.166 + -128.319 112.782 + -114.292 133.869 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLYS16.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLYS16.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -60.1661 -46.8856 + -68.0584 -37.304 + -64.9067 -39.7044 + -69.291 -40.3046 + -73.5581 -34.9943 + -68.6748 -40.6436 + -70.3395 -31.694 + -64.1123 -41.9303 + -61.7019 -49.0082 + -68.9662 -52.4751 + -75.3393 -51.9056 + -62.0058 -41.6732 + -54.8219 -42.2327 + -63.998 -38.8075 + -60.8468 -46.2306 + -77.5703 -27.3142 + -77.1268 -30.2281 + -60.4627 -48.3236 + -63.6055 -39.4032 + -71.6909 -45.2127 + -89.4512 -23.6356 + -59.66 -45.9243 + -72.9485 -39.5991 + -59.3056 -52.2867 + -75.3759 -35.2104 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLYS44.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLYS44.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -118.81 119.343 + -112.813 119.4 + -89.7025 122.967 + -110.995 105.711 + -90.896 142.815 + -109.617 132.83 + -107.757 131.365 + -111.387 130.015 + -82.0455 144.195 + -111.289 127.316 + -83.7951 138.468 + -111.64 126.885 + -102.667 108.411 + -116.259 132.651 + -99.6246 121.582 + -98.246 128.773 + -82.7521 137.985 + -104.436 131.911 + -94.7404 147.259 + -105.864 136.764 + -97.2112 102.909 + -116.38 140.353 + -83.8568 146.04 + -103.225 143.11 + -103.442 124.087 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLYS48.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLYS48.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -148.751 154.412 + -110.495 131.328 + -113.488 161.219 + -82.0387 119.373 + -66.5833 95.9781 + -80.3068 123.314 + -70.9571 128.702 + -82.3456 135.284 + -77.8656 140.504 + -70.4073 130.797 + -107.077 137.459 + -109.939 135.614 + -92.613 109.069 + -140.115 167.714 + -86.0599 123.365 + -114.314 120.073 + -95.4855 115.089 + -94.7387 116.464 + -85.4934 128.109 + -106.255 131.093 + -78.3215 130.029 + -125.566 108.434 + -85.8833 121.404 + -117.664 142.543 + -88.0517 144.36 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLYS49.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLYS49.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -83.837 126.187 + -159.494 157.631 + -72.1389 154.352 + -74.9086 154.642 + -125.86 6.49518 + -118.127 115.312 + -114.824 147.115 + -111.275 158.45 + -129.981 -176.083 + -116.73 135.39 + -114.046 130.18 + -120.223 134.552 + -91.297 135.913 + -134.038 152.793 + -114.606 131.766 + -89.9557 127.402 + -83.506 123.558 + -74.2787 134.745 + -108.543 125.292 + -131.495 133.372 + -101.307 149.261 + -61.5482 132.46 + -82.3099 120.17 + -101.367 105.602 + -126.299 136.491 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiLYS9.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiLYS9.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -115.337 11.8357 + -113.867 -65.4089 + -116.499 -51.5195 + -99.8839 -11.3659 + -124.653 -12.1658 + -90.3879 -38.9612 + -105.524 -7.96882 + -106.866 -35.7338 + -113.423 10.9463 + -108.488 -35.5731 + -101.972 -26.5307 + -104.888 -25.1728 + -90.2655 -30.1858 + -109.351 -15.0201 + -127.059 -1.86428 + -128.844 -2.55573 + -111.97 -6.27519 + -137.159 -30.147 + -101.56 -16.5085 + -110.062 -8.68745 + -109.351 -13.2678 + -105.534 -12.8193 + -106.173 14.2146 + -113.047 10.8203 + -111.406 -30.2876 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiPHE40.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiPHE40.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -97.2434 151.169 + -122.269 144.959 + -113.767 147.068 + -100.245 140.312 + -96.2344 149.157 + -99.0824 152.831 + -90.1408 150.249 + -85.294 155.688 + -112.303 156.018 + -89.0277 164.688 + -99.523 159.592 + -81.176 152.613 + -83.3828 134.729 + -59.2144 142.68 + -119.103 146.559 + -119.574 159.547 + -104.734 146.115 + -122.177 164.803 + -83.0799 157.634 + -98.122 156.011 + -70.4314 150.254 + -76.7619 146.777 + -121.283 150.5 + -104.522 151.313 + -123.532 140.951 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiSER10.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiSER10.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -161.812 151.361 + -115.803 159.926 + -133.842 123.577 + -152.177 138.966 + -140.921 125.572 + -139.766 158.941 + -150.198 153.277 + -141.641 133.504 + -161.454 149.483 + -136.448 162.648 + -163.273 172.665 + -151.328 151.573 + -150.629 -147.097 + -167.103 158.698 + -156.963 161.267 + -157.313 140.216 + -155.988 154.318 + -157.356 178.939 + -147.206 146.629 + -175.562 155.562 + -162.581 158.096 + -152.988 163.531 + -167.797 165.554 + -172.831 146.885 + -134.993 129.542 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiSER24.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiSER24.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -76.7345 143.809 + -53.6257 151.826 + -59.3852 128.333 + -72.7024 143.855 + -60.9565 116.614 + -80.1089 113.823 + -72.5534 117.287 + -62.7144 121.142 + -67.8576 127.142 + -53.3852 135.153 + -60.045 109.466 + -89.3587 129.797 + -70.5249 127.815 + -79.91 113.08 + -89.9439 133.49 + -71.7775 130.234 + -58.1746 118.688 + -77.171 119.858 + -94.0957 119.378 + -58.7686 122.583 + -55.9384 105.726 + -52.7812 116.99 + -52.074 112.118 + -67.4336 113.248 + -51.4468 113.427 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiSER30.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiSER30.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -73.0409 -42.6514 + -68.4458 -38.5685 + -63.8023 -41.8222 + -74.3909 -42.6106 + -59.4402 -44.6742 + -101.294 -82.569 + -94.274 -84.924 + -96.9784 -82.1061 + -80.345 -91.6774 + -92.8993 -75.4733 + -95.1973 -81.1949 + -91.4009 -60.6981 + -89.2329 -58.538 + -84.8483 -84.8071 + -79.4977 -89.2211 + -105.132 -77.2792 + -103.679 -64.4562 + -73.6603 -80.1813 + -73.8961 -78.5224 + -103.446 -63.1857 + -88.5515 -58.6309 + -92.8981 -94.0734 + -82.3549 -80.3726 + -95.862 -85.8726 + -107.211 -83.6372 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiSER35.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiSER35.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -145.551 135.298 + -127.534 -34.8936 + -87.1592 -33.0197 + -127.406 -14.5642 + -95.4029 136.378 + -90.7513 119.639 + -92.9084 118.044 + -128.682 108.915 + -121.908 129.902 + -129.45 128.908 + -130.412 133.423 + -143.188 151.161 + -72.5141 138.539 + -112.334 133.236 + -132.596 125.736 + -97.9951 134.309 + -124.728 139.205 + -78.2956 131.42 + -71.7961 138.513 + -90.8432 128.841 + -93.4031 135.37 + -125.426 134.264 + -105.706 126.611 + -143.636 145.408 + -106.401 158.995 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiSER51.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiSER51.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -117.363 -69.962 + -104.901 67.4457 + -104.438 122.546 + -101.953 112.546 + -93.9989 99.2587 + -70.6882 -67.6511 + -132.384 -77.2367 + -133.675 -61.5018 + -93.3073 113.867 + -95.1988 -70.8936 + -85.4859 147.103 + -84.1476 -77.5651 + -73.1107 123.323 + -76.3257 115.708 + -81.972 114.413 + -59.2131 -64.8112 + -77.6362 126.856 + -118.068 138.313 + -90.4893 118.075 + -94.4654 -63.3605 + -59.7634 140.565 + -79.3903 -77.0758 + -89.1506 105.043 + -125.012 -47.0952 + -87.9355 94.3875 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTHR13.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTHR13.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -148.263 142.969 + -106.386 117.144 + -112.271 115.722 + -122.166 123.973 + -138.658 123.919 + -118.746 122.413 + -124.011 122.599 + -127.731 113.992 + -138.417 114.159 + -145.359 125.832 + -125.922 125.132 + -110.542 126.436 + -84.5897 145.774 + -131.889 130.784 + -114.064 132.847 + -131.067 124.862 + -126.974 114.191 + -122.613 125.136 + -109.408 107.16 + -142.061 115.56 + -122.262 117.674 + -126.449 132.492 + -120.575 127.717 + -118.074 115.397 + -137.604 122.813 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTHR2.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTHR2.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -57.9875 132.721 + -73.1593 142.842 + -167.038 149.357 + -146.355 150.157 + -152.376 154.51 + -133.882 160.345 + -152.291 177.091 + -85.2951 139.37 + -59.4125 150.815 + -124.696 152.745 + -133.546 126.66 + -154.805 155.813 + -127.5 134.465 + -136.481 120.667 + -135.214 156.282 + -126.031 141.547 + -132.417 148.451 + -56.6932 141.485 + -138.47 159.17 + -159.178 160.747 + -123.786 127.017 + -80.1453 122.416 + -131.639 117.475 + -57.8964 148.531 + -144.441 157.308 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTHR4.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTHR4.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -73.5826 110.252 + -38.3872 124.961 + -92.8742 147.973 + -91.0033 125.416 + -104.274 132.104 + -118.398 143.36 + -120.366 134.228 + -131.704 134.342 + -123.766 134.796 + -116.768 129.992 + -130.138 141.18 + -112.432 146.836 + -115.972 139.735 + -135.813 140.333 + -115.472 120.56 + -121.835 124.418 + -124.495 121.298 + -119.51 111.06 + -126.077 126.595 + -122.83 125.966 + -122.325 112.46 + -147.835 130.932 + -101.635 118.623 + -120.774 128.34 + -133.793 118.986 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTHR7.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTHR7.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -94.034 115.736 + -126.594 144.281 + -129.788 117.859 + -86.8958 127.272 + -127.452 117.294 + -129.624 116.706 + -83.9407 131.344 + -94.8128 127.807 + -115.485 131.76 + -123.344 124.397 + -148.391 146.115 + -91.9678 118.279 + -124.982 127.145 + -62.909 137.398 + -83.3025 138.891 + -121.954 114.862 + -111.566 128.246 + -123.044 128.597 + -122.516 125.811 + -107.368 109.031 + -121.255 128.584 + -91.7674 132.308 + -122.921 129.983 + -128.813 142.215 + -110.503 123.486 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTRP31.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTRP31.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -83.9344 -8.57467 + -59.5227 -25.0572 + -68.8755 -20.295 + -69.7328 -20.7689 + -79.4829 -41.5103 + -65.3514 -42.7167 + -54.913 -38.0758 + -65.8897 -47.9606 + -57.0428 -45.9624 + -58.5609 -40.1272 + -67.6748 -23.9706 + -90.3397 -26.5051 + -65.6499 -50.0595 + -51.2892 -38.9604 + -59.802 -42.5657 + -60.3393 -38.3576 + -63.897 -43.5056 + -72.7705 -35.2639 + -72.6621 -42.4692 + -58.7891 -44.9394 + -69.3396 -45.0622 + -53.2774 -44.1286 + -64.9788 -42.5677 + -60.3918 -31.5358 + -63.0136 -45.1889 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTYR21.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTYR21.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -96.8088 -5.64907 + -95.629 2.45734 + -63.3818 -42.5078 + -99.0407 -0.429276 + -69.8195 -30.6675 + -64.0889 -48.2056 + -69.7431 -38.5195 + -96.613 -9.24493 + -82.627 -19.1713 + -94.6612 -4.32551 + -87.4319 -20.3158 + -96.5712 -11.7088 + -87.8556 -9.13889 + -107.885 -0.497373 + -82.8218 -4.27528 + -83.3911 -31.6562 + -91.9802 2.05131 + -86.021 -22.7679 + -86.7078 -15.6285 + -96.4952 -0.77617 + -98.1482 -14.6364 + -103.464 -2.37127 + -67.4286 -35.3726 + -75.4085 -20.8137 + -71.9515 -25.5785 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTYR5.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTYR5.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -111.483 155.807 + -77.1143 145.902 + -154.197 150.707 + -142.426 160.82 + -114.026 127.145 + -115.646 139.769 + -111.519 128.681 + -117.249 129.725 + -110.217 144.085 + -111.656 127.754 + -129.041 129.769 + -116.47 150.47 + -117.045 146.126 + -117.493 130.363 + -105.351 136.738 + -81.7285 150.104 + -97.457 134.932 + -98.1409 135.058 + -108.315 125.699 + -102.455 130.546 + -101.798 123.341 + -111.453 132.896 + -90.4309 141.277 + -95.9905 131.7 + -92.545 130.396 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiTYR6.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiTYR6.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -116.474 146.835 + -100.665 169.267 + -91.0302 153.345 + -118.284 126.153 + -136.935 154.097 + -139.664 144.717 + -135.045 124.493 + -129.366 111.806 + -128.194 150.464 + -128.233 131.494 + -137.471 166.419 + -135.889 110.729 + -146.35 142.117 + -114.753 101.979 + -128.309 131.391 + -130.971 143.79 + -141.236 145.926 + -128.465 154.499 + -124.893 159.241 + -125.135 133.033 + -121.256 146.828 + -124.582 105.813 + -141.102 152.904 + -134.884 148.935 + -119.624 143.615 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiVAL23.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiVAL23.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -125.73 147.472 + -120.706 125.682 + -118.939 156.871 + -130.617 162.222 + -106.691 155.124 + -125.308 166.501 + -139.565 161.28 + -119.996 154.011 + -101.747 160.491 + -120.463 150.532 + -101.002 165.732 + -97.409 160.245 + -112.795 168.18 + -104.357 160.573 + -132.44 175.323 + -107.675 164.567 + -111.222 155.797 + -133.762 136.259 + -119.795 -178.172 + -121.3 147.132 + -114.168 151.082 + -116.486 141.519 + -119.683 155.264 + -112.265 154.101 + -124.941 152.586 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiVAL25.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiVAL25.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -62.1678 -46.3274 + -60.4785 -44.6612 + -72.5251 -41.2948 + -73.7545 -21.7405 + -62.9306 -30.59 + -56.2982 -39.5235 + -66.4924 -32.2111 + -69.5892 -26.3637 + -81.7926 -21.6609 + -83.2976 -24.4521 + -83.8391 -20.6286 + -68.807 -36.1741 + -71.4603 -27.3755 + -57.9051 -42.0355 + -61.2572 -34.884 + -63.4071 -46.7775 + -65.9965 -40.3268 + -64.0759 -25.6734 + -58.3649 -44.5867 + -79.0833 -29.1006 + -61.1558 -42.8528 + -69.7732 -35.655 + -75.128 -23.0716 + -61.2555 -37.915 + -79.9205 -15.6167 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiVAL41.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiVAL41.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -71.0338 99.7705 + -53.6471 135.007 + -57.3565 137.775 + -67.5215 140.725 + -63.808 142.025 + -55.7879 149.789 + -55.2411 128.285 + -56.7608 134.055 + -47.8072 148.65 + -64.5089 135.205 + -64.546 122.688 + -62.275 122.637 + -55.7519 131.789 + -73.6044 128.43 + -70.3302 128.348 + -73.606 149.351 + -61.1233 126.287 + -65.9406 111.345 + -58.7703 132.424 + -66.0262 121.922 + -59.1546 131.752 + -59.5925 135.07 + -55.8344 123.604 + -58.8905 115.528 + -61.4395 133.352 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiVAL47.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiVAL47.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -142.478 119.689 + -133.506 113.262 + -111.612 149.553 + -130.828 99.412 + -122.147 120.35 + -114.959 141.972 + -123.325 138.797 + -123.346 112.972 + -102.273 113.955 + -121.593 125.755 + -120.072 136.607 + -113.405 133.788 + -112.632 132.166 + -130.152 147.858 + -108.689 139.145 + -140.552 148.694 + -115.769 125.462 + -105.179 131.206 + -104.96 111.671 + -114.318 145.633 + -112.23 109.658 + -92.5924 140.587 + -109.391 118.003 + -98.3337 151.827 + -92.3109 129.718 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/ramaPhiPsiVAL8.xvg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/ramaPhiPsiVAL8.xvg Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -84.6511 117.594 + -75.2674 127.793 + -57.135 130.025 + -80.3743 103.851 + -66.126 113.482 + -61.192 104.433 + -74.0587 100.538 + -73.5031 116.788 + -82.7031 109.24 + -76.4254 116.215 + -95.4223 110.057 + -76.2207 106.635 + -86.8286 110.841 + -74.592 113.916 + -69.6737 116.211 + -56.5077 130.898 + -69.4134 115.654 + -71.0762 132.794 + -70.4888 97.9028 + -50.9424 117.032 + -62.7552 120.427 + -90.9426 106.777 + -70.6268 98.7298 + -96.3465 114.408 + -59.3642 104.602 diff -r 000000000000 -r 2ed0df0360e5 test-data/xvg/result_kde.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xvg/result_kde.csv Wed Oct 08 20:13:34 2025 +0000 @@ -0,0 +1,52 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window/3/,,1,GLY,0.0000,0.0000,0.0244,0.0639,0.1626,0.7491,0.3077 +window/3/,,2,THR,0.0000,0.0000,0.4979,0.3547,0.0103,0.1372,0.4398 +window/3/,,3,ASN,0.0000,0.0000,0.3151,0.4980,0.0165,0.1704,0.3334 +window/3/,,4,THR,0.0000,0.0000,0.7151,0.2219,0.0058,0.0572,0.3008 +window/3/,,5,TYR,0.0000,0.0000,0.6648,0.3033,0.0024,0.0295,0.2594 +window/3/,,6,TYR,0.0000,0.0000,0.7634,0.2252,0.0009,0.0106,0.1838 +window/3/,,7,THR,0.0000,0.0000,0.5977,0.3446,0.0044,0.0533,0.2939 +window/3/,,8,VAL,0.0000,0.0000,0.0211,0.2945,0.0768,0.6076,0.2726 +window/3/,,9,LYS,0.0005,0.4653,0.0000,0.0001,0.4613,0.0727,0.3170 +window/3/,,10,SER,0.0000,0.0000,0.7203,0.2393,0.0023,0.0382,0.1796 +window/3/,,11,GLY,0.0000,0.0000,0.0007,0.0916,0.1482,0.7595,0.1610 +window/3/,,12,ASP,0.0000,0.0246,0.0000,0.0001,0.8584,0.1169,0.0443 +window/3/,,13,THR,0.0000,0.0000,0.7240,0.2659,0.0007,0.0094,0.1196 +window/3/,,14,LEU,0.9192,0.0802,0.0000,0.0000,0.0005,0.0000,0.0582 +window/3/,,15,ASN,0.9100,0.0895,0.0000,0.0000,0.0004,0.0000,0.0401 +window/3/,,16,LYS,0.8278,0.1707,0.0000,0.0000,0.0014,0.0001,0.1639 +window/3/,,17,ILE,0.8776,0.1214,0.0000,0.0000,0.0010,0.0001,0.1681 +window/3/,,18,ALA,0.8761,0.1232,0.0000,0.0000,0.0006,0.0000,0.0834 +window/3/,,19,ALA,0.6723,0.3237,0.0000,0.0000,0.0038,0.0001,0.3271 +window/3/,,20,GLN,0.8423,0.1564,0.0000,0.0000,0.0012,0.0000,0.1897 +window/3/,,21,TYR,0.0857,0.7680,0.0000,0.0000,0.1380,0.0083,0.2783 +window/3/,,22,GLY,0.0000,0.0000,0.0000,0.0000,0.9306,0.0694,0.0297 +window/3/,,23,VAL,0.0000,0.0000,0.6754,0.3052,0.0016,0.0179,0.1812 +window/3/,,24,SER,0.0000,0.0000,0.0082,0.1946,0.0863,0.7109,0.2166 +window/3/,,25,VAL,0.6344,0.3598,0.0000,0.0000,0.0056,0.0002,0.3564 +window/3/,,26,ALA,0.8671,0.1321,0.0000,0.0000,0.0008,0.0000,0.1410 +window/3/,,27,ASN,0.8838,0.1156,0.0000,0.0000,0.0006,0.0000,0.0625 +window/3/,,28,LEU,0.9101,0.0894,0.0000,0.0000,0.0005,0.0000,0.0617 +window/3/,,29,ARG,0.7738,0.2232,0.0000,0.0000,0.0029,0.0001,0.3259 +window/3/,,30,SER,0.1332,0.6348,0.0000,0.0015,0.1681,0.0623,0.4114 +window/3/,,31,TRP,0.7379,0.2589,0.0000,0.0000,0.0031,0.0001,0.3780 +window/3/,,32,ASN,0.0213,0.7388,0.0000,0.0000,0.2211,0.0188,0.2957 +window/3/,,33,GLY,0.0000,0.0000,0.0000,0.0000,0.9194,0.0806,0.0426 +window/3/,,34,ILE,0.0000,0.0000,0.1041,0.2555,0.0610,0.5794,0.3966 +window/3/,,35,SER,0.0000,0.0248,0.4490,0.3262,0.0809,0.1190,0.4437 +window/3/,,36,GLY,0.0000,0.0000,0.0000,0.0161,0.1552,0.8287,0.1098 +window/3/,,37,ASP,0.0080,0.7423,0.0000,0.0000,0.2260,0.0236,0.2417 +window/3/,,38,LEU,0.0000,0.0000,0.1660,0.5114,0.0344,0.2881,0.2595 +window/3/,,39,ILE,0.0000,0.0000,0.7398,0.2473,0.0009,0.0120,0.1532 +window/3/,,40,PHE,0.0000,0.0000,0.3127,0.5045,0.0175,0.1653,0.3619 +window/3/,,41,VAL,0.0000,0.0000,0.0003,0.0643,0.1005,0.8348,0.0536 +window/3/,,42,GLY,0.0000,0.0000,0.0000,0.0000,0.9886,0.0114,0.0110 +window/3/,,43,GLN,0.0000,0.0000,0.0049,0.1856,0.0802,0.7294,0.1953 +window/3/,,44,LYS,0.0000,0.0000,0.5196,0.4316,0.0042,0.0445,0.2015 +window/3/,,45,LEU,0.0000,0.0000,0.7410,0.2473,0.0009,0.0109,0.1341 +window/3/,,46,ILE,0.0000,0.0000,0.6515,0.2659,0.0064,0.0762,0.3472 +window/3/,,47,VAL,0.0000,0.0000,0.7224,0.2642,0.0011,0.0123,0.1670 +window/3/,,48,LYS,0.0000,0.0000,0.3448,0.4440,0.0195,0.1917,0.3566 +window/3/,,49,LYS,0.0000,0.0000,0.4033,0.3655,0.0377,0.1936,0.4203 +window/3/,,50,GLY,0.0000,0.0001,0.0001,0.0064,0.2153,0.7782,0.1307 +window/3/,,51,SER,0.0000,0.0316,0.0470,0.2448,0.2343,0.4423,0.3467