hbond_ts: Plot hydrogen bond timeseries
In MDplot: Visualising Molecular Dynamics Analyses
Description
Usage
Arguments
Value
Author(s)
Examples
Description
Timeseries plot of hydrogen bonds (various selections possible). In addition to the timeseries file, depending on the MD engine format used, an additional summary file might also be necessary (see below for examples).
Usage
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
Arguments
timeseries
Table, containing the timeseries information (e.g. produced by load_hbond_ts()).
summary
Table, containing the summary information (e.g. produced by load_hbond()).
acceptorRange
Vector of acceptor resdiues, which are to be plotted.
donorRange
Vector of donor residues, which are to be plotted.
plotOccurences
Specifies, whether the overall summary should also be plotted in a subplot on the right hand side.
scalingFactorPlot
To manually set the scaling factor (if necessary).
printNames
Enables human readable names rather than the hbond identifiers.
namesToSingle
If printNames is TRUE, this flags enables one letter codes.
printAtoms
If printNames is TRUE, this flag adds the atom names in the hydrogen bond identification on the y-axis.
timeUnit
Specifies the time unit on the x-axis.
snapshotsPerTimeInt
Specifies, how many snapshots make up one time unit (see above).
timeRange
Selects a certain time range specified by a vector.
hbondIndices
List, containing vectors to select hbonds by their identifiers.
barePlot
Boolean, indicating whether the plot is to be made without any additional information.
...
Additional arguments (ellipsis).
Value
Returns a nx2 matrix, with the first column being the list of hydrogen bond identifiers plotted and the second one the occurrence (in percent) over the selected time range.
Author(s)
Christian Margreitter
Examples
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
# the examples are valid and wrapped in the "dontrun{}" environment for efficiency purposes only
# GROMOS
## Not run:
hbond_ts( load_hbond_ts( system.file( "extdata/hbond_ts_example.txt.gz",
package = "MDplot" ) ),
load_hbond( system.file( "extdata/hbond_example.txt.gz",
package = "MDplot" ) ) )
## End(Not run)
# GROMACS
## Not run:
hbond_ts( load_hbond_ts( system.file( "extdata/hbond_ts_example_GROMACS.xpm.gz",
package = "MDplot" ),
mdEngine = "GROMACS" ),
load_hbond( system.file( "extdata/hbond_ts_example_GROMACS.xpm.gz",
package = "MDplot" ),
system.file( "extdata/hbond_example_GROMACS.txt.gz",
package = "MDplot" ),
mdEngine = "GROMACS" ),
plotOccurences = TRUE, namesToSingle = FALSE, printNames = TRUE,
printAtoms = TRUE, hbondIndices = list( c( 1, 12 ) ),
timeUnit = "ns", snapshotsPerTimeInt = 100 )
## End(Not run)
# AMBER
hbond_ts( load_hbond_ts( system.file( "extdata/hbond_ts_example_AMBER.txt.gz",
package = "MDplot" ),
mdEngine = "AMBER" ),
load_hbond( system.file( "extdata/hbond_ts_example_AMBER.txt.gz",
package = "MDplot" ),
mdEngine = "AMBER" ),
plotOccurences = TRUE, timeRange = c( 20, 60 ) )
Example output
Loading required package: MASS
Loading required package: RColorBrewer
Loading required package: gplots
Attaching package: 'gplots'
The following object is masked from 'package:stats':
lowess
Loading required package: gtools
hbondID occurence [%]
[1,] 1 1.54
[2,] 2 3.04
[3,] 3 3.17
[4,] 4 69.87
[5,] 5 0.01
[6,] 6 3.94
[7,] 7 0.01
[8,] 8 0.02
[9,] 9 0.00
[10,] 10 0.00
[11,] 11 0.01
[12,] 12 0.00
[13,] 13 35.30
[14,] 14 94.76
[15,] 15 0.05
[16,] 16 0.00
[17,] 17 0.37
[18,] 18 0.21
[19,] 19 93.12
[20,] 20 0.02
[21,] 21 0.00
[22,] 22 3.47
[23,] 23 0.36
[24,] 24 0.00
[25,] 25 0.24
[26,] 26 0.01
[27,] 27 0.00
[28,] 28 0.00
[29,] 29 0.00
[30,] 30 0.03
[31,] 31 0.01
[32,] 32 0.00
[33,] 33 0.09
[34,] 34 0.00
[35,] 35 0.01
[36,] 36 0.07
[37,] 37 0.08
[38,] 38 0.00
[39,] 39 0.05
[40,] 40 92.21
[41,] 41 0.19
[42,] 42 0.01
[43,] 43 0.00
[44,] 44 0.00
[45,] 45 0.00
[46,] 46 0.04
[47,] 47 0.78
[48,] 48 0.14
[49,] 49 0.02
[50,] 50 0.05
[51,] 51 92.04
[52,] 52 0.64
[53,] 53 0.03
[54,] 54 0.00
[55,] 55 93.68
[56,] 56 1.79
[57,] 57 0.00
[58,] 58 0.00
[59,] 59 0.00
[60,] 60 0.04
[61,] 61 0.01
[62,] 62 0.02
[63,] 63 0.00
[64,] 64 4.66
[65,] 65 0.04
[66,] 66 0.09
[67,] 67 0.00
[68,] 68 0.00
[69,] 69 0.00
[70,] 70 0.00
[71,] 71 0.00
[72,] 72 0.00
[73,] 73 0.00
[74,] 74 0.00
[75,] 75 0.17
[76,] 76 0.00
[77,] 77 0.00
[78,] 78 0.00
[79,] 79 0.07
[80,] 80 1.27
[81,] 81 75.53
[82,] 82 3.15
[83,] 83 0.00
[84,] 84 0.00
[85,] 85 0.00
[86,] 86 0.00
[87,] 87 0.02
[88,] 88 0.07
[89,] 89 0.00
[90,] 90 0.50
[91,] 91 0.12
[92,] 92 65.95
[93,] 93 0.00
[94,] 94 0.00
[95,] 95 0.00
[96,] 96 0.00
[97,] 97 0.25
[98,] 98 0.00
[99,] 99 0.00
[100,] 100 0.00
[101,] 101 0.00
[102,] 102 0.00
[103,] 103 0.01
[104,] 104 0.00
[105,] 105 0.00
[106,] 106 0.00
[107,] 107 0.00
[108,] 108 0.00
[109,] 109 0.00
[110,] 110 0.00
[111,] 111 0.00
[112,] 112 0.00
[113,] 113 0.00
[114,] 114 0.00
[115,] 115 0.00
[116,] 116 0.00
[117,] 117 0.00
[118,] 118 0.00
[119,] 119 0.17
[120,] 120 0.79
[121,] 121 0.02
[122,] 122 0.61
[123,] 123 0.19
[124,] 124 0.00
[125,] 125 0.00
[126,] 126 0.00
[127,] 127 0.02
[128,] 128 61.62
[129,] 129 0.00
[130,] 130 0.00
[131,] 131 0.00
[132,] 132 0.00
[133,] 133 25.60
[134,] 134 0.00
[135,] 135 0.00
[136,] 136 0.00
[137,] 137 0.00
[138,] 138 0.00
[139,] 139 0.00
[140,] 140 0.00
[141,] 141 0.00
[142,] 142 0.00
[143,] 143 0.00
[144,] 144 83.47
[145,] 145 0.04
[146,] 146 0.00
[147,] 147 0.18
[148,] 148 4.65
[149,] 149 0.02
[150,] 150 0.05
[151,] 151 0.03
[152,] 152 0.00
[153,] 153 25.84
[154,] 154 97.05
[155,] 155 0.23
[156,] 156 0.00
[157,] 157 79.59
[158,] 158 0.01
[159,] 159 0.93
[160,] 160 0.00
[161,] 161 0.19
[162,] 162 0.00
[163,] 163 0.08
[164,] 164 0.00
[165,] 165 32.01
[166,] 166 95.61
[167,] 167 0.07
[168,] 168 0.00
[169,] 169 0.03
[170,] 170 0.00
[171,] 171 0.01
[172,] 172 1.06
[173,] 173 0.06
[174,] 174 0.69
[175,] 175 0.02
[176,] 176 0.21
[177,] 177 89.16
[178,] 178 0.08
[179,] 179 0.11
[180,] 180 82.70
[181,] 181 0.03
[182,] 182 0.46
[183,] 183 0.79
[184,] 184 0.00
[185,] 185 0.03
[186,] 186 0.00
[187,] 187 0.00
[188,] 188 27.01
[189,] 189 98.29
[190,] 190 0.18
[191,] 191 0.00
[192,] 192 1.01
[193,] 193 0.02
[194,] 194 0.04
[195,] 195 0.17
[196,] 196 0.01
[197,] 197 0.11
[198,] 198 90.80
[199,] 199 0.00
[200,] 200 0.02
[201,] 201 0.00
[202,] 202 0.04
[203,] 203 0.01
[204,] 204 0.03
[205,] 205 0.12
[206,] 206 86.53
[207,] 207 0.60
[208,] 208 0.00
[209,] 209 1.20
[210,] 210 0.49
[211,] 211 1.73
[212,] 212 75.61
[213,] 213 0.00
[214,] 214 7.22
[215,] 215 0.02
[216,] 216 0.00
[217,] 217 0.01
[218,] 218 28.84
[219,] 219 97.14
[220,] 220 0.12
[221,] 221 0.00
[222,] 222 0.02
[223,] 223 0.01
[224,] 224 79.89
[225,] 225 0.01
[226,] 226 2.58
[227,] 227 0.00
[228,] 228 0.67
[229,] 229 0.17
[230,] 230 0.01
[231,] 231 0.01
[232,] 232 30.07
[233,] 233 96.63
[234,] 234 0.10
[235,] 235 0.01
[236,] 236 0.20
[237,] 237 93.06
[238,] 238 0.01
[239,] 239 0.03
[240,] 240 0.81
[241,] 241 0.07
[242,] 242 0.97
[243,] 243 0.10
[244,] 244 0.01
[245,] 245 86.08
[246,] 246 0.09
[247,] 247 0.15
[248,] 248 0.04
[249,] 249 2.20
[250,] 250 0.04
[251,] 251 0.01
[252,] 252 0.02
[253,] 253 22.17
[254,] 254 97.94
[255,] 255 0.24
[256,] 256 0.02
[257,] 257 0.24
[258,] 258 0.08
[259,] 259 92.40
[260,] 260 0.01
[261,] 261 0.00
[262,] 262 0.02
[263,] 263 0.59
[264,] 264 0.01
[265,] 265 0.02
[266,] 266 0.05
[267,] 267 0.00
[268,] 268 0.04
[269,] 269 0.01
[270,] 270 0.00
[271,] 271 0.14
[272,] 272 87.61
[273,] 273 1.38
[274,] 274 0.01
[275,] 275 0.02
[276,] 276 0.75
[277,] 277 0.23
[278,] 278 0.00
[279,] 279 0.00
[280,] 280 0.00
[281,] 281 0.00
[282,] 282 0.00
[283,] 283 68.94
[284,] 284 0.05
[285,] 285 0.00
[286,] 286 0.00
[287,] 287 0.00
[288,] 288 0.70
[289,] 289 0.00
[290,] 290 0.00
[291,] 291 0.00
[292,] 292 0.00
[293,] 293 4.29
[294,] 294 0.00
[295,] 295 0.01
[296,] 296 0.00
[297,] 297 0.00
[298,] 298 0.00
[299,] 299 0.00
[300,] 300 0.00
[301,] 301 39.35
[302,] 302 79.93
[303,] 303 0.09
[304,] 304 0.00
[305,] 305 0.00
[306,] 306 0.03
[307,] 307 0.00
[308,] 308 0.02
[309,] 309 0.00
[310,] 310 0.00
[311,] 311 4.53
[312,] 312 72.01
[313,] 313 0.01
[314,] 314 0.00
[315,] 315 0.00
[316,] 316 0.00
[317,] 317 0.00
[318,] 318 0.00
[319,] 319 0.00
[320,] 320 1.05
[321,] 321 12.24
[322,] 322 0.02
[323,] 323 0.00
[324,] 324 0.00
[325,] 325 0.00
[326,] 326 0.00
[327,] 327 0.00
[328,] 328 0.01
[329,] 329 0.00
[330,] 330 0.09
[331,] 331 0.00
[332,] 332 75.29
[333,] 333 0.02
[334,] 334 0.00
[335,] 335 0.00
[336,] 336 0.00
[337,] 337 0.17
[338,] 338 0.00
[339,] 339 0.02
[340,] 340 0.00
[341,] 341 0.00
[342,] 342 0.00
[343,] 343 3.76
[344,] 344 0.02
[345,] 345 0.00
[346,] 346 0.00
[347,] 347 36.36
[348,] 348 96.97
[349,] 349 0.04
[350,] 350 0.00
[351,] 351 0.00
[352,] 352 0.00
[353,] 353 0.01
[354,] 354 0.00
[355,] 355 0.00
[356,] 356 74.28
[357,] 357 0.02
[358,] 358 0.00
[359,] 359 1.41
[360,] 360 0.00
[361,] 361 0.00
[362,] 362 0.88
[363,] 363 0.00
[364,] 364 0.14
[365,] 365 0.01
[366,] 366 0.00
[367,] 367 32.51
[368,] 368 95.07
[369,] 369 0.04
[370,] 370 0.00
[371,] 371 0.00
[372,] 372 0.00
[373,] 373 0.08
[374,] 374 0.01
[375,] 375 86.43
[376,] 376 0.19
[377,] 377 0.00
[378,] 378 0.00
[379,] 379 0.00
[380,] 380 0.29
[381,] 381 1.29
[382,] 382 0.02
[383,] 383 0.01
[384,] 384 0.02
[385,] 385 0.02
[386,] 386 0.04
[387,] 387 0.01
[388,] 388 0.00
[389,] 389 0.06
[390,] 390 82.19
[391,] 391 0.03
[392,] 392 0.19
[393,] 393 0.11
hbondID occurence [%]
[1,] 1 8.0620931
[2,] 2 1.5022534
[3,] 3 0.6009014
[4,] 4 4.7070606
[5,] 5 4.5568353
[6,] 6 1.8527792
[7,] 7 1.7025538
[8,] 8 9.9649474
[9,] 9 1.7025538
[10,] 10 1.0015023
[11,] 11 1.1016525
[12,] 12 0.3505258
Warning messages:
1: NAs introduced by coercion
2: NAs introduced by coercion
3: In load_XPM(path) : NAs introduced by coercion
4: In load_XPM(path) : NAs introduced by coercion
hbondID occurence [%]
[1,] 1 60.0
[2,] 2 2.5
[3,] 3 50.0
[4,] 4 10.0
[5,] 5 62.5
[6,] 6 52.5
[7,] 7 60.0
[8,] 8 42.5
[9,] 9 52.5
MDplot documentation built on May 2, 2019, 7:02 a.m.
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Description Usage Arguments Value Author(s) Examples
Description
Timeseries plot of hydrogen bonds (various selections possible). In addition to the timeseries file, depending on the MD engine format used, an additional summary file might also be necessary (see below for examples).
Usage
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 |
Arguments
timeseries |
Table, containing the timeseries information (e.g. produced by |
summary |
Table, containing the summary information (e.g. produced by |
acceptorRange |
Vector of acceptor resdiues, which are to be plotted. |
donorRange |
Vector of donor residues, which are to be plotted. |
plotOccurences |
Specifies, whether the overall summary should also be plotted in a subplot on the right hand side. |
scalingFactorPlot |
To manually set the scaling factor (if necessary). |
printNames |
Enables human readable names rather than the hbond identifiers. |
namesToSingle |
If |
printAtoms |
If |
timeUnit |
Specifies the time unit on the x-axis. |
snapshotsPerTimeInt |
Specifies, how many snapshots make up one time unit (see above). |
timeRange |
Selects a certain time range specified by a vector. |
hbondIndices |
List, containing vectors to select hbonds by their identifiers. |
barePlot |
Boolean, indicating whether the plot is to be made without any additional information. |
... |
Additional arguments (ellipsis). |
Value
Returns a nx2 matrix, with the first column being the list of hydrogen bond identifiers plotted and the second one the occurrence (in percent) over the selected time range.
Author(s)
Christian Margreitter
Examples
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 | # the examples are valid and wrapped in the "dontrun{}" environment for efficiency purposes only
# GROMOS
## Not run:
hbond_ts( load_hbond_ts( system.file( "extdata/hbond_ts_example.txt.gz",
package = "MDplot" ) ),
load_hbond( system.file( "extdata/hbond_example.txt.gz",
package = "MDplot" ) ) )
## End(Not run)
# GROMACS
## Not run:
hbond_ts( load_hbond_ts( system.file( "extdata/hbond_ts_example_GROMACS.xpm.gz",
package = "MDplot" ),
mdEngine = "GROMACS" ),
load_hbond( system.file( "extdata/hbond_ts_example_GROMACS.xpm.gz",
package = "MDplot" ),
system.file( "extdata/hbond_example_GROMACS.txt.gz",
package = "MDplot" ),
mdEngine = "GROMACS" ),
plotOccurences = TRUE, namesToSingle = FALSE, printNames = TRUE,
printAtoms = TRUE, hbondIndices = list( c( 1, 12 ) ),
timeUnit = "ns", snapshotsPerTimeInt = 100 )
## End(Not run)
# AMBER
hbond_ts( load_hbond_ts( system.file( "extdata/hbond_ts_example_AMBER.txt.gz",
package = "MDplot" ),
mdEngine = "AMBER" ),
load_hbond( system.file( "extdata/hbond_ts_example_AMBER.txt.gz",
package = "MDplot" ),
mdEngine = "AMBER" ),
plotOccurences = TRUE, timeRange = c( 20, 60 ) )
|
Example output
Loading required package: MASS
Loading required package: RColorBrewer
Loading required package: gplots
Attaching package: 'gplots'
The following object is masked from 'package:stats':
lowess
Loading required package: gtools
hbondID occurence [%]
[1,] 1 1.54
[2,] 2 3.04
[3,] 3 3.17
[4,] 4 69.87
[5,] 5 0.01
[6,] 6 3.94
[7,] 7 0.01
[8,] 8 0.02
[9,] 9 0.00
[10,] 10 0.00
[11,] 11 0.01
[12,] 12 0.00
[13,] 13 35.30
[14,] 14 94.76
[15,] 15 0.05
[16,] 16 0.00
[17,] 17 0.37
[18,] 18 0.21
[19,] 19 93.12
[20,] 20 0.02
[21,] 21 0.00
[22,] 22 3.47
[23,] 23 0.36
[24,] 24 0.00
[25,] 25 0.24
[26,] 26 0.01
[27,] 27 0.00
[28,] 28 0.00
[29,] 29 0.00
[30,] 30 0.03
[31,] 31 0.01
[32,] 32 0.00
[33,] 33 0.09
[34,] 34 0.00
[35,] 35 0.01
[36,] 36 0.07
[37,] 37 0.08
[38,] 38 0.00
[39,] 39 0.05
[40,] 40 92.21
[41,] 41 0.19
[42,] 42 0.01
[43,] 43 0.00
[44,] 44 0.00
[45,] 45 0.00
[46,] 46 0.04
[47,] 47 0.78
[48,] 48 0.14
[49,] 49 0.02
[50,] 50 0.05
[51,] 51 92.04
[52,] 52 0.64
[53,] 53 0.03
[54,] 54 0.00
[55,] 55 93.68
[56,] 56 1.79
[57,] 57 0.00
[58,] 58 0.00
[59,] 59 0.00
[60,] 60 0.04
[61,] 61 0.01
[62,] 62 0.02
[63,] 63 0.00
[64,] 64 4.66
[65,] 65 0.04
[66,] 66 0.09
[67,] 67 0.00
[68,] 68 0.00
[69,] 69 0.00
[70,] 70 0.00
[71,] 71 0.00
[72,] 72 0.00
[73,] 73 0.00
[74,] 74 0.00
[75,] 75 0.17
[76,] 76 0.00
[77,] 77 0.00
[78,] 78 0.00
[79,] 79 0.07
[80,] 80 1.27
[81,] 81 75.53
[82,] 82 3.15
[83,] 83 0.00
[84,] 84 0.00
[85,] 85 0.00
[86,] 86 0.00
[87,] 87 0.02
[88,] 88 0.07
[89,] 89 0.00
[90,] 90 0.50
[91,] 91 0.12
[92,] 92 65.95
[93,] 93 0.00
[94,] 94 0.00
[95,] 95 0.00
[96,] 96 0.00
[97,] 97 0.25
[98,] 98 0.00
[99,] 99 0.00
[100,] 100 0.00
[101,] 101 0.00
[102,] 102 0.00
[103,] 103 0.01
[104,] 104 0.00
[105,] 105 0.00
[106,] 106 0.00
[107,] 107 0.00
[108,] 108 0.00
[109,] 109 0.00
[110,] 110 0.00
[111,] 111 0.00
[112,] 112 0.00
[113,] 113 0.00
[114,] 114 0.00
[115,] 115 0.00
[116,] 116 0.00
[117,] 117 0.00
[118,] 118 0.00
[119,] 119 0.17
[120,] 120 0.79
[121,] 121 0.02
[122,] 122 0.61
[123,] 123 0.19
[124,] 124 0.00
[125,] 125 0.00
[126,] 126 0.00
[127,] 127 0.02
[128,] 128 61.62
[129,] 129 0.00
[130,] 130 0.00
[131,] 131 0.00
[132,] 132 0.00
[133,] 133 25.60
[134,] 134 0.00
[135,] 135 0.00
[136,] 136 0.00
[137,] 137 0.00
[138,] 138 0.00
[139,] 139 0.00
[140,] 140 0.00
[141,] 141 0.00
[142,] 142 0.00
[143,] 143 0.00
[144,] 144 83.47
[145,] 145 0.04
[146,] 146 0.00
[147,] 147 0.18
[148,] 148 4.65
[149,] 149 0.02
[150,] 150 0.05
[151,] 151 0.03
[152,] 152 0.00
[153,] 153 25.84
[154,] 154 97.05
[155,] 155 0.23
[156,] 156 0.00
[157,] 157 79.59
[158,] 158 0.01
[159,] 159 0.93
[160,] 160 0.00
[161,] 161 0.19
[162,] 162 0.00
[163,] 163 0.08
[164,] 164 0.00
[165,] 165 32.01
[166,] 166 95.61
[167,] 167 0.07
[168,] 168 0.00
[169,] 169 0.03
[170,] 170 0.00
[171,] 171 0.01
[172,] 172 1.06
[173,] 173 0.06
[174,] 174 0.69
[175,] 175 0.02
[176,] 176 0.21
[177,] 177 89.16
[178,] 178 0.08
[179,] 179 0.11
[180,] 180 82.70
[181,] 181 0.03
[182,] 182 0.46
[183,] 183 0.79
[184,] 184 0.00
[185,] 185 0.03
[186,] 186 0.00
[187,] 187 0.00
[188,] 188 27.01
[189,] 189 98.29
[190,] 190 0.18
[191,] 191 0.00
[192,] 192 1.01
[193,] 193 0.02
[194,] 194 0.04
[195,] 195 0.17
[196,] 196 0.01
[197,] 197 0.11
[198,] 198 90.80
[199,] 199 0.00
[200,] 200 0.02
[201,] 201 0.00
[202,] 202 0.04
[203,] 203 0.01
[204,] 204 0.03
[205,] 205 0.12
[206,] 206 86.53
[207,] 207 0.60
[208,] 208 0.00
[209,] 209 1.20
[210,] 210 0.49
[211,] 211 1.73
[212,] 212 75.61
[213,] 213 0.00
[214,] 214 7.22
[215,] 215 0.02
[216,] 216 0.00
[217,] 217 0.01
[218,] 218 28.84
[219,] 219 97.14
[220,] 220 0.12
[221,] 221 0.00
[222,] 222 0.02
[223,] 223 0.01
[224,] 224 79.89
[225,] 225 0.01
[226,] 226 2.58
[227,] 227 0.00
[228,] 228 0.67
[229,] 229 0.17
[230,] 230 0.01
[231,] 231 0.01
[232,] 232 30.07
[233,] 233 96.63
[234,] 234 0.10
[235,] 235 0.01
[236,] 236 0.20
[237,] 237 93.06
[238,] 238 0.01
[239,] 239 0.03
[240,] 240 0.81
[241,] 241 0.07
[242,] 242 0.97
[243,] 243 0.10
[244,] 244 0.01
[245,] 245 86.08
[246,] 246 0.09
[247,] 247 0.15
[248,] 248 0.04
[249,] 249 2.20
[250,] 250 0.04
[251,] 251 0.01
[252,] 252 0.02
[253,] 253 22.17
[254,] 254 97.94
[255,] 255 0.24
[256,] 256 0.02
[257,] 257 0.24
[258,] 258 0.08
[259,] 259 92.40
[260,] 260 0.01
[261,] 261 0.00
[262,] 262 0.02
[263,] 263 0.59
[264,] 264 0.01
[265,] 265 0.02
[266,] 266 0.05
[267,] 267 0.00
[268,] 268 0.04
[269,] 269 0.01
[270,] 270 0.00
[271,] 271 0.14
[272,] 272 87.61
[273,] 273 1.38
[274,] 274 0.01
[275,] 275 0.02
[276,] 276 0.75
[277,] 277 0.23
[278,] 278 0.00
[279,] 279 0.00
[280,] 280 0.00
[281,] 281 0.00
[282,] 282 0.00
[283,] 283 68.94
[284,] 284 0.05
[285,] 285 0.00
[286,] 286 0.00
[287,] 287 0.00
[288,] 288 0.70
[289,] 289 0.00
[290,] 290 0.00
[291,] 291 0.00
[292,] 292 0.00
[293,] 293 4.29
[294,] 294 0.00
[295,] 295 0.01
[296,] 296 0.00
[297,] 297 0.00
[298,] 298 0.00
[299,] 299 0.00
[300,] 300 0.00
[301,] 301 39.35
[302,] 302 79.93
[303,] 303 0.09
[304,] 304 0.00
[305,] 305 0.00
[306,] 306 0.03
[307,] 307 0.00
[308,] 308 0.02
[309,] 309 0.00
[310,] 310 0.00
[311,] 311 4.53
[312,] 312 72.01
[313,] 313 0.01
[314,] 314 0.00
[315,] 315 0.00
[316,] 316 0.00
[317,] 317 0.00
[318,] 318 0.00
[319,] 319 0.00
[320,] 320 1.05
[321,] 321 12.24
[322,] 322 0.02
[323,] 323 0.00
[324,] 324 0.00
[325,] 325 0.00
[326,] 326 0.00
[327,] 327 0.00
[328,] 328 0.01
[329,] 329 0.00
[330,] 330 0.09
[331,] 331 0.00
[332,] 332 75.29
[333,] 333 0.02
[334,] 334 0.00
[335,] 335 0.00
[336,] 336 0.00
[337,] 337 0.17
[338,] 338 0.00
[339,] 339 0.02
[340,] 340 0.00
[341,] 341 0.00
[342,] 342 0.00
[343,] 343 3.76
[344,] 344 0.02
[345,] 345 0.00
[346,] 346 0.00
[347,] 347 36.36
[348,] 348 96.97
[349,] 349 0.04
[350,] 350 0.00
[351,] 351 0.00
[352,] 352 0.00
[353,] 353 0.01
[354,] 354 0.00
[355,] 355 0.00
[356,] 356 74.28
[357,] 357 0.02
[358,] 358 0.00
[359,] 359 1.41
[360,] 360 0.00
[361,] 361 0.00
[362,] 362 0.88
[363,] 363 0.00
[364,] 364 0.14
[365,] 365 0.01
[366,] 366 0.00
[367,] 367 32.51
[368,] 368 95.07
[369,] 369 0.04
[370,] 370 0.00
[371,] 371 0.00
[372,] 372 0.00
[373,] 373 0.08
[374,] 374 0.01
[375,] 375 86.43
[376,] 376 0.19
[377,] 377 0.00
[378,] 378 0.00
[379,] 379 0.00
[380,] 380 0.29
[381,] 381 1.29
[382,] 382 0.02
[383,] 383 0.01
[384,] 384 0.02
[385,] 385 0.02
[386,] 386 0.04
[387,] 387 0.01
[388,] 388 0.00
[389,] 389 0.06
[390,] 390 82.19
[391,] 391 0.03
[392,] 392 0.19
[393,] 393 0.11
hbondID occurence [%]
[1,] 1 8.0620931
[2,] 2 1.5022534
[3,] 3 0.6009014
[4,] 4 4.7070606
[5,] 5 4.5568353
[6,] 6 1.8527792
[7,] 7 1.7025538
[8,] 8 9.9649474
[9,] 9 1.7025538
[10,] 10 1.0015023
[11,] 11 1.1016525
[12,] 12 0.3505258
Warning messages:
1: NAs introduced by coercion
2: NAs introduced by coercion
3: In load_XPM(path) : NAs introduced by coercion
4: In load_XPM(path) : NAs introduced by coercion
hbondID occurence [%]
[1,] 1 60.0
[2,] 2 2.5
[3,] 3 50.0
[4,] 4 10.0
[5,] 5 62.5
[6,] 6 52.5
[7,] 7 60.0
[8,] 8 42.5
[9,] 9 52.5
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