load_dssp: Load DSSP information

Description Usage Arguments Value Author(s) Examples

View source: R/dssp.R

Description

Loads DSSP summary output files from a specified file and combines it into a table. This table may be used as input for function dssp()

Usage

1
2
load_dssp( path,
           mdEngine = "GROMOS" )

Arguments

path

Path to the input file.

mdEngine

Argument distinguishes between input formats based on the molecular dynamics engine used. Currently available: "GROMOS", "GROMACS" and "AMBER".

Value

Returns matrix, where the first column is the residue-number and the remaining ones denote secondary structure classes. Residues are given row-wise and values range from 0 to 100 percent.

Author(s)

Christian Margreitter

Examples

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
# GROMOS
load_dssp( system.file( "extdata/dssp_example.txt.gz", package = "MDplot" ) )

# GROMACS
load_dssp( system.file( "extdata/dssp_example_GROMACS.txt.gz",
                        package = "MDplot" ), mdEngine = "GROMACS" )

# AMBER (same input as for load_dssp_ts())
load_dssp( system.file( "extdata/dssp_ts_example_AMBER.txt.gz",
                        package = "MDplot" ), mdEngine = "AMBER" )

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
       residue 3-Helix 4-Helix 5-Helix Turn B-Strand B-Bridge  Bend
  [1,]       1     0.0     0.0     0.0  0.0      0.0      0.0   0.0
  [2,]       2     0.0     0.0     0.0  0.0      0.0      0.3   0.0
  [3,]       3     0.0     0.0     0.0  0.0      0.0      0.0   1.7
  [4,]       4     0.0     0.0     0.0  0.0      0.0     37.1   4.5
  [5,]       5     0.0     0.0     0.0  0.0      0.0      0.0   4.3
  [6,]       6     0.0     0.0     0.0  0.0      0.0      0.0   0.0
  [7,]       7     0.0     0.0     0.0  0.0     97.6      0.0   0.0
  [8,]       8     0.0     0.0     0.0  0.0     99.8      0.0   0.0
  [9,]       9     0.0     0.0     0.0  0.0     99.9      0.0   0.0
 [10,]      10     0.0     0.0     0.0  0.0     92.3      0.0   0.0
 [11,]      11     0.0     0.0     0.0  0.0     69.5      0.0   0.0
 [12,]      12     0.0     0.0     0.0  0.0      0.0      0.0   0.1
 [13,]      13     0.0     0.0     0.0  0.0      0.0      0.0   0.0
 [14,]      14     0.0     0.0     0.0 98.8      0.0      0.0   0.0
 [15,]      15     2.4    79.6     0.0  2.3      0.0      0.0  15.8
 [16,]      16     4.3    79.8     0.0 14.8      0.0      0.0   1.1
 [17,]      17    16.1    79.8     0.0  1.0      0.0      0.0   3.1
 [18,]      18    15.6    79.8     0.0  0.0      0.0      0.0   4.5
 [19,]      19    20.7    43.5     0.0  0.0      0.0      0.0  35.6
 [20,]      20     0.0     0.0     0.0  0.5      0.0      0.0  99.1
 [21,]      21     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [22,]      22     0.0     0.0     0.0  0.0     87.8      4.1   6.7
 [23,]      23     0.0     0.0     0.0  0.0     95.0      0.0   0.0
 [24,]      24     0.0     0.0     0.0  0.0     95.4      0.0   0.0
 [25,]      25     0.0     0.0     0.0  0.0     99.8      0.0   0.0
 [26,]      26     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [27,]      27     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [28,]      28     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [29,]      29     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [30,]      30     0.0     0.0     0.0  0.0     99.3      0.0   0.0
 [31,]      31     0.0     0.0     0.0  0.0      0.0      0.0  71.5
 [32,]      32     0.0     0.0     0.0  0.0      9.9     48.6   0.0
 [33,]      33     0.0     0.0     0.0  0.0      9.9      0.6  84.9
 [34,]      34     0.0     0.0     0.0  4.5      0.0      0.0  94.7
 [35,]      35     0.0     0.0     0.0  0.0      0.0      0.0  95.9
 [36,]      36     0.0     0.0     0.0  0.0      0.0      0.0   0.6
 [37,]      37     0.0     0.0     0.0  0.0      0.5      0.0   0.0
 [38,]      38     0.0     0.0     0.0  0.0     96.8      3.0   0.0
 [39,]      39     0.0     0.0     0.0  0.0     96.9      0.0   0.0
 [40,]      40     0.0     0.0     0.0  0.0     85.5      0.0   0.0
 [41,]      41     0.0     0.0     0.0  0.0     88.1      0.0   0.0
 [42,]      42     0.0     0.0     0.0  0.0     97.2      2.6   0.0
 [43,]      43     0.0     0.0     0.0  5.4     51.9      0.1   2.5
 [44,]      44     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [45,]      45     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [46,]      46     0.0     0.0     0.0  0.0     35.7      0.9  23.0
 [47,]      47     0.0     0.0     0.0  0.0     36.9      6.2   0.0
 [48,]      48     0.0     0.0     0.0  0.5     11.6      8.8   0.0
 [49,]      49     0.0     0.0     0.0  0.1      0.0      0.0  22.8
 [50,]      50     0.0     0.0     0.0  0.0      0.0      0.0   4.9
 [51,]      51     0.0     0.0     0.0  0.0     72.6      3.7   0.0
 [52,]      52     0.0     0.0     0.0  0.0     87.9      0.3   0.0
 [53,]      53     0.0     0.0     0.0  0.0     85.4      5.6   0.0
 [54,]      54     0.0     0.0     0.0  0.0      6.1      0.1   0.0
 [55,]      55     0.0     0.0     0.0  0.0      0.0      0.0   0.0
 [56,]      56     0.0     0.0     0.0  0.0      0.1      0.0   0.4
 [57,]      57     0.0     0.0     0.0  0.0     98.1      1.0   0.0
 [58,]      58     0.0     0.0     0.0  0.0     98.2      0.8   0.0
 [59,]      59     0.0     0.0     0.0 83.4      5.0      0.2   0.0
 [60,]      60     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [61,]      61     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [62,]      62     0.0     0.0     0.0  0.0      0.0      0.4  99.4
 [63,]      63     0.0     0.0     0.0  0.0      4.8      0.0  14.3
 [64,]      64     0.0     0.0     0.0  0.0     99.4      0.3   0.0
 [65,]      65     0.0     0.0     0.0  0.0     99.7      0.0   0.0
 [66,]      66     0.0     0.0     0.0  0.0     99.8      0.0   0.0
 [67,]      67     0.0     0.0     0.0  0.0     99.9      0.0   0.0
 [68,]      68     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [69,]      69     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [70,]      70     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [71,]      71     0.0     0.0     0.0  0.0     95.4      0.0   0.0
 [72,]      72     0.0     0.0     0.0  0.0     95.0      0.0   0.0
 [73,]      73     0.0     0.0     0.0  6.7     87.8      4.1   0.0
 [74,]      74     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [75,]      75     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [76,]      76     0.0     0.0     0.0 99.8      0.0      0.0   0.1
 [77,]      77     0.1    99.3     0.0  0.3      0.0      0.0   0.3
 [78,]      78     0.0    99.7     0.0  0.3      0.0      0.0   0.0
 [79,]      79     0.0    99.9     0.0  0.0      0.0      0.0   0.0
 [80,]      80     0.0   100.0     0.0  0.0      0.0      0.0   0.0
 [81,]      81     0.1    99.9     0.0  0.1      0.0      0.0   0.0
 [82,]      82     0.4    99.0     0.0  0.2      0.0      0.0   0.5
 [83,]      83     1.7    95.5     0.0  0.0      0.0      0.0   2.8
 [84,]      84     3.4    52.1     0.1  0.0      0.0      0.0  44.4
 [85,]      85     0.0     0.8     0.5  0.0      0.0      0.0  90.4
 [86,]      86     0.0     0.0     0.0  0.0      0.0      0.0  27.3
 [87,]      87     0.0     0.0     0.0  0.0      0.1      0.0   0.0
 [88,]      88     0.0     0.0     0.0  0.0     25.8      0.0   0.0
 [89,]      89     0.0     0.0     0.0  0.0     96.5      3.5   0.0
 [90,]      90     0.0     0.0     0.0  0.0     96.0      0.0   0.0
 [91,]      91     0.0     0.0     0.0  0.0     96.1      0.0   0.0
 [92,]      92     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [93,]      93     0.0     0.0     0.0  0.0    100.0      0.0   0.0
 [94,]      94     0.0     0.0     0.0 76.9      0.5      0.0   0.0
 [95,]      95     0.0     0.0     0.0  0.2      0.0      0.0  99.8
 [96,]      96     0.0     0.0     0.0  0.0      0.0      0.0 100.0
 [97,]      97     0.0     0.0     0.0 66.4      0.0     27.0   6.2
 [98,]      98    16.6     0.0     0.0  0.9      0.0      0.0  82.5
 [99,]      99    16.7     0.0     0.0  0.0      0.0      0.0  83.3
[100,]     100    16.7     0.0     0.0  0.0      0.1      0.0  83.1
[101,]     101     0.0     0.0     0.0  0.0     92.9      1.1   1.9
[102,]     102     0.0     0.0     0.0  0.0     98.3      0.5   0.0
[103,]     103     0.0     0.0     0.0  0.0     80.9      0.0   0.0
[104,]     104     0.0     0.0     0.0  0.0     81.0      0.0   0.0
[105,]     105     0.0     0.0     0.0  0.0     80.6     18.6   0.0
[106,]     106     0.0     0.0     0.0  0.0     10.1      0.0   1.6
[107,]     107     0.0     0.0     0.0  0.0      0.1      0.0   0.0
[108,]     108     0.0     0.0     0.0  0.0      0.0      0.0   0.0
      residue 5-Helix 3-Helix   Coil  Bend  Turn 4-Helix B-Bridge B-Strand
 [1,]       1       0       0 100.00  0.00  0.00    0.00     0.00        0
 [2,]       2       0       0  40.91  0.00 59.09    0.00     0.00        0
 [3,]       3       0       0   0.00 40.91 59.09    0.00     0.00        0
 [4,]       4       0       0   2.12 97.27  0.15    0.00     0.45        0
 [5,]       5       0       0  82.88 14.39  2.73    0.00     0.00        0
 [6,]       6       0       0   0.00 20.45 79.55    0.00     0.00        0
 [7,]       7       0       0   0.91 19.24 79.85    0.00     0.00        0
 [8,]       8       0       0  83.48 15.76  0.30    0.00     0.45        0
 [9,]       9       0       0 100.00  0.00  0.00    0.00     0.00        0
[10,]      10       0       0   0.00  0.00  0.30   99.70     0.00        0
[11,]      11       0       0   0.00  0.00  0.30   99.70     0.00        0
[12,]      12       0       0   0.00  0.00  0.00  100.00     0.00        0
[13,]      13       0       0   0.00  0.00  0.00  100.00     0.00        0
[14,]      14       0       0   0.00  0.00  3.64   96.36     0.00        0
[15,]      15       0       0   0.00  0.76 10.76   88.48     0.00        0
[16,]      16       0       0   1.36 98.64  0.00    0.00     0.00        0
[17,]      17       0       0 100.00  0.00  0.00    0.00     0.00        0
[18,]      18       0       0   0.00  0.00  0.45   99.55     0.00        0
[19,]      19       0       0   0.00  0.00  0.15   99.85     0.00        0
[20,]      20       0       0   0.00  0.00  0.00  100.00     0.00        0
[21,]      21       0       0   0.00  0.00  0.00  100.00     0.00        0
[22,]      22       0       0   0.00  0.00  0.00  100.00     0.00        0
[23,]      23       0       0   0.00  0.00  0.00  100.00     0.00        0
[24,]      24       0       0   0.00  0.00  0.00  100.00     0.00        0
[25,]      25       0       0   0.00  0.00  0.00  100.00     0.00        0
[26,]      26       0       0   0.00  0.00  0.15   99.85     0.00        0
[27,]      27       0       0   0.00  0.00  0.15   99.85     0.00        0
[28,]      28       0       0   0.00  0.15  2.58   97.27     0.00        0
[29,]      29       0       0  11.82  6.97 25.45   55.76     0.00        0
[30,]      30       0       0  86.36  8.79  4.09    0.76     0.00        0
[31,]      31       0       0  96.06  0.00  3.94    0.00     0.00        0
[32,]      32       0       0 100.00  0.00  0.00    0.00     0.00        0
      residue 3-Helix 4-Helix 5-Helix Turn B-Strand B-Bridge Bend
 [1,]       1       0       0       0    0        0        7    0
 [2,]       2       0       0       0    0        0       99    0
 [3,]       3       0       0       0    0        0      100    0
 [4,]       4       0       0       0    0        0      100    0
 [5,]       5       0       0       0    1        0       40   22
 [6,]       6       0       0       0   41        0        0   59
 [7,]       7       0       0       0   40        0        0   60
 [8,]       8       0       0       0    0        0       40    0
 [9,]       9       0       0       0    0        0      100    0
[10,]      10       0       0       0    0        0      100    0
[11,]      11       0       0       0    0        0       99    0
[12,]      12       0       0       0    0        0        7    0
[13,]      13       0       0       0    0        0        0    0

MDplot documentation built on May 2, 2019, 7:02 a.m.

Related to load_dssp in MDplot...