load_hbond: Loading hydrogen bond data
In MDplot: Visualising Molecular Dynamics Analyses
Description
Usage
Arguments
Value
Author(s)
Examples
Description
This function loads hydrogen bond information from a text file and stores it in a table. See functions hbond() and hbond_ts() for usage of the return value.
Usage
1
2
3
load_hbond( path,
GROMACShbondlogfile = NA,
mdEngine = "GROMOS" )
Arguments
path
Specifies the path of the text input file.
GROMACShbondlogfile
Additional file path required in case GROMACS format is specified.
mdEngine
Argument distinguishes between input formats based on the molecular dynamics engine used. Currently available: "GROMOS", "GROMACS" and "AMBER". Note, that load_hbond() is able to load both summary and time-series data for the AMBER simulation package.
Value
Returns a table, where the hydrogen bonds are stored in a row-wise fashion and the columns hold the following information (note, that information not available e.g. because the MD analysis tool output does not provide it, is represented by NA values):
hbondID The identifier number of the hydrogen bonds (if not given by the input, they are numbered ascendingly).
resDonor Number of the donor residue.
resDonorName Name of the donor residue.
resAcceptor Number of the acceptor residue.
resAcceptorName Name of the acceptor residue.
atomDonor Number of atom, that is the hydrogen bond donor.
atomDonorName Name of atom, that is the hydrogen bond donor.
atomH Number of atom (proton) that is forming the hydrogen bond.
atomAcceptor Number of atom, that is the hydrogen bond acceptor.
atomAcceptorName Name of atom, that is the hydrogen bond acceptor.
percentage Number between 0 and 100 in percent representing the occurence rate of a particular hydrogen bond over the trajectory.
Author(s)
Christian Margreitter
Examples
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
# GROMOS
load_hbond( system.file( "extdata/hbond_example.txt.gz", package = "MDplot" ) )
# 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" )
# AMBER (summary)
load_hbond( system.file( "extdata/hbond_example_AMBER.txt.gz",
package = "MDplot" ), mdEngine = "AMBER" )
# AMBER (time-series)
load_hbond( system.file( "extdata/hbond_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
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 50 ARG 46 TYR 480
2 2 50 ARG 47 LYSH 480
3 3 50 ARG 46 TYR 486
4 4 50 ARG 70 GLU 489
5 5 50 ARG 70 GLU 489
6 6 50 ARG 67 ALA 489
7 7 50 ARG 70 GLU 489
8 8 50 ARG 70 GLU 489
9 9 50 ARG 70 GLU 492
10 10 50 ARG 46 TYR 492
11 11 50 ARG 47 LYSH 492
12 12 51 ASP 51 ASP 497
13 13 51 ASP 51 ASP 497
14 14 51 ASP 47 LYSH 497
15 15 51 ASP 48 ALA 497
16 16 51 ASP 49 LEU 497
17 17 52 LEU 50 ARG 506
18 18 52 LEU 51 ASP 506
19 19 52 LEU 48 ALA 506
20 20 52 LEU 49 LEU 506
21 21 53 LYSH 51 ASP 515
22 22 53 LYSH 51 ASP 522
23 23 53 LYSH 10 GLU 522
24 24 53 LYSH 10 GLU 522
25 25 53 LYSH 51 ASP 522
26 26 53 LYSH 10 GLU 522
27 27 53 LYSH 10 GLU 522
28 28 53 LYSH 51 ASP 522
29 29 53 LYSH 51 ASP 522
30 30 53 LYSH 51 ASP 522
31 31 53 LYSH 10 GLU 522
32 32 53 LYSH 10 GLU 522
33 33 54 GLU 52 LEU 528
34 34 55 ALA 53 LYSH 538
35 35 55 ALA 75 PRO 538
36 36 56 ARG 54 GLU 544
37 37 56 ARG 12 ALA 544
38 38 56 ARG 54 GLU 550
39 39 56 ARG 54 GLU 550
40 40 56 ARG 78 ASP 550
41 41 56 ARG 11 GLY 553
42 42 56 ARG 12 ALA 553
43 43 56 ARG 12 ALA 553
44 44 56 ARG 54 GLU 556
45 45 56 ARG 54 GLU 556
46 46 56 ARG 78 ASP 556
47 47 57 GLY 78 ASP 561
48 48 58 LEU 116 SER 566
49 49 58 LEU 14 VAL 566
50 50 59 LEU 79 ASP 575
51 51 59 LEU 79 ASP 575
52 52 60 ALA 57 GLY 584
53 53 60 ALA 79 ASP 584
54 54 60 ALA 79 ASP 584
55 55 61 LYSH 62 ASP 597
56 56 61 LYSH 62 ASP 597
57 57 61 LYSH 152 GLU 597
58 58 61 LYSH 152 GLU 597
59 59 61 LYSH 271 PHE 597
60 60 61 LYSH 62 ASP 597
61 61 61 LYSH 62 ASP 597
62 62 61 LYSH 152 GLU 597
63 63 61 LYSH 152 GLU 597
64 64 61 LYSH 271 PHE 597
65 65 61 LYSH 62 ASP 597
66 66 61 LYSH 62 ASP 597
67 67 61 LYSH 152 GLU 597
68 68 61 LYSH 152 GLU 597
69 69 61 LYSH 271 PHE 597
70 70 62 ASP 59 LEU 603
71 71 62 ASP 62 ASP 603
72 72 63 LEU 59 LEU 612
73 73 63 LEU 60 ALA 612
74 74 64 SER 60 ALA 621
75 75 64 SER 61 LYSH 621
76 76 64 SER 60 ALA 625
77 77 64 SER 61 LYSH 625
78 78 64 SER 73 GLY 625
79 79 64 SER 74 LEU 625
80 80 65 VAL 61 LYSH 629
81 81 65 VAL 62 ASP 629
82 82 66 LEU 62 ASP 637
83 83 66 LEU 63 LEU 637
84 84 67 ALA 63 LEU 646
85 85 67 ALA 64 SER 646
86 86 68 LEU 64 SER 652
87 87 68 LEU 65 VAL 652
88 88 69 ARG 65 VAL 661
89 89 69 ARG 66 LEU 661
90 90 69 ARG 66 LEU 667
91 91 69 ARG 70 GLU 667
92 92 69 ARG 70 GLU 667
93 93 69 ARG 24 MET 667
94 94 69 ARG 26 ALA 667
95 95 69 ARG 70 GLU 670
96 96 69 ARG 70 GLU 670
97 97 69 ARG 23 PRO 670
98 98 69 ARG 26 ALA 670
99 99 69 ARG 27 ASP 670
100 100 69 ARG 27 ASP 670
101 101 69 ARG 46 TYR 670
102 102 69 ARG 69 ARG 670
103 103 69 ARG 23 PRO 670
104 104 69 ARG 24 MET 670
105 105 69 ARG 26 ALA 670
106 106 69 ARG 46 TYR 670
107 107 69 ARG 26 ALA 673
108 108 69 ARG 27 ASP 673
109 109 69 ARG 27 ASP 673
110 110 69 ARG 46 TYR 673
111 111 69 ARG 70 GLU 673
112 112 69 ARG 70 GLU 673
113 113 69 ARG 24 MET 673
114 114 69 ARG 26 ALA 673
115 115 69 ARG 27 ASP 673
116 116 69 ARG 46 TYR 673
117 117 70 GLU 66 LEU 678
118 118 70 GLU 67 ALA 678
119 119 71 GLY 67 ALA 688
120 120 71 GLY 68 LEU 688
121 121 71 GLY 69 ARG 688
122 122 71 GLY 70 GLU 688
123 123 71 GLY 71 GLY 688
124 124 72 LEU 67 ALA 693
125 125 72 LEU 70 GLU 693
126 126 72 LEU 71 GLY 693
127 127 72 LEU 72 LEU 693
128 128 73 GLY 71 GLY 702
129 129 74 LEU 72 LEU 707
130 130 77 GLY 55 ALA 730
131 131 78 ASP 54 GLU 735
132 132 78 ASP 78 ASP 735
133 133 79 ASP 137 TYR 744
134 134 81 MET 79 ASP 760
135 135 81 MET 79 ASP 760
136 136 82 LEU 79 ASP 769
137 137 82 LEU 79 ASP 769
138 138 82 LEU 79 ASP 769
139 139 83 LEU 79 ASP 778
140 140 83 LEU 80 PRO 778
141 141 84 ALA 80 PRO 787
142 142 84 ALA 81 MET 787
143 143 85 TYR 81 MET 793
144 144 85 TYR 82 LEU 793
145 145 85 TYR 91 ASN 798
146 146 85 TYR 141 GLU 800
147 147 85 TYR 433 ARG 800
148 148 85 TYR 89 PRO 802
149 149 85 TYR 276 THR 802
150 150 85 TYR 276 THR 802
151 151 85 TYR 279 GLY 804
152 152 85 TYR 280 ARG 804
153 153 85 TYR 273 GLN 807
154 154 85 TYR 279 GLY 807
155 155 85 TYR 280 ARG 807
156 156 86 LEU 82 LEU 811
157 157 86 LEU 83 LEU 811
158 158 87 LEU 83 LEU 820
159 159 87 LEU 84 ALA 820
160 160 88 ASP 84 ALA 829
161 161 88 ASP 85 TYR 829
162 162 90 SER 88 ASP 845
163 163 90 SER 88 ASP 849
164 164 90 SER 88 ASP 849
165 165 91 ASN 88 ASP 853
166 166 91 ASN 89 PRO 853
167 167 91 ASN 91 ASN 853
168 168 91 ASN 101 TYR 859
169 169 91 ASN 84 ALA 859
170 170 91 ASN 88 ASP 859
171 171 92 THR 90 SER 864
172 172 92 THR 90 SER 868
173 173 95 GLU 95 GLU 889
174 174 95 GLU 95 GLU 889
175 175 96 GLY 93 THR 899
176 176 96 GLY 93 THR 899
177 177 97 VAL 93 THR 904
178 178 97 VAL 94 PRO 904
179 179 98 ALA 94 PRO 912
180 180 98 ALA 95 GLU 912
181 181 99 ARG 95 GLU 918
182 182 99 ARG 96 GLY 918
183 183 99 ARG 104 GLU 924
184 184 99 ARG 104 GLU 924
185 185 99 ARG 104 GLU 927
186 186 99 ARG 104 GLU 930
187 187 99 ARG 104 GLU 930
188 188 100 ARG 96 GLY 935
189 189 100 ARG 97 VAL 935
190 190 100 ARG 90 SER 941
191 191 100 ARG 90 SER 944
192 192 100 ARG 91 ASN 944
193 193 100 ARG 96 GLY 944
194 194 100 ARG 90 SER 947
195 195 100 ARG 90 SER 947
196 196 101 TYR 97 VAL 952
197 197 101 TYR 98 ALA 952
198 198 101 TYR 122 ASN 957
199 199 101 TYR 126 ARG 957
200 200 101 TYR 126 ARG 957
201 201 101 TYR 126 ARG 957
202 202 101 TYR 97 VAL 959
203 203 101 TYR 126 ARG 961
204 204 101 TYR 91 ASN 963
205 205 101 TYR 91 ASN 963
206 206 102 GLY 98 ALA 970
207 207 102 GLY 99 ARG 970
208 208 102 GLY 100 ARG 970
209 209 103 GLY 98 ALA 975
210 210 103 GLY 101 TYR 975
211 211 103 GLY 103 GLY 975
212 212 105 TRP 103 GLY 990
213 213 105 TRP 95 GLU 995
214 214 105 TRP 95 GLU 995
215 215 105 TRP 112 ARG 998
216 216 105 TRP 112 ARG 1005
217 217 105 TRP 116 SER 1005
218 218 105 TRP 116 SER 1005
219 219 105 TRP 116 SER 1007
220 220 106 THR 104 GLU 1011
221 221 106 THR 106 THR 1011
222 222 106 THR 111 GLU 1015
223 223 106 THR 111 GLU 1015
224 224 107 GLU 106 THR 1020
225 225 107 GLU 111 GLU 1020
226 226 108 GLU 106 THR 1030
227 227 108 GLU 106 THR 1030
228 228 108 GLU 107 GLU 1030
229 229 108 GLU 111 GLU 1030
230 230 109 ALA 108 GLU 1040
231 231 110 GLY 108 GLU 1046
232 232 110 GLY 108 GLU 1046
233 233 111 GLU 108 GLU 1051
234 234 111 GLU 108 GLU 1051
235 235 112 ARG 108 GLU 1061
236 236 112 ARG 109 ALA 1061
237 237 112 ARG 105 TRP 1067
238 238 112 ARG 106 THR 1067
239 239 112 ARG 107 GLU 1067
240 240 112 ARG 16 PHE 1070
241 241 112 ARG 105 TRP 1070
242 242 112 ARG 106 THR 1073
243 243 112 ARG 107 GLU 1073
244 244 112 ARG 106 THR 1073
245 245 112 ARG 107 GLU 1073
246 246 113 ALA 109 ALA 1078
247 247 113 ALA 110 GLY 1078
248 248 114 ALA 110 GLY 1084
249 249 114 ALA 111 GLU 1084
250 250 115 LEU 111 GLU 1090
251 251 115 LEU 112 ARG 1090
252 252 116 SER 112 ARG 1099
253 253 116 SER 113 ALA 1099
254 254 116 SER 112 ARG 1103
255 255 116 SER 113 ALA 1103
256 256 116 SER 116 SER 1103
257 257 116 SER 13 PHE 1103
258 258 116 SER 14 VAL 1103
259 259 116 SER 14 VAL 1103
260 260 116 SER 15 GLY 1103
261 261 117 GLU 113 ALA 1107
262 262 117 GLU 114 ALA 1107
263 263 117 GLU 116 SER 1107
264 264 117 GLU 116 SER 1107
265 265 118 ARG 114 ALA 1117
266 266 118 ARG 115 LEU 1117
267 267 118 ARG 102 GLY 1123
268 268 118 ARG 102 GLY 1126
269 269 118 ARG 102 GLY 1129
270 270 119 LEU 115 LEU 1134
271 271 119 LEU 116 SER 1134
272 272 120 PHE 116 SER 1143
273 273 120 PHE 117 GLU 1143
274 274 120 PHE 80 PRO 1148
275 275 120 PHE 78 ASP 1152
276 276 120 PHE 79 ASP 1152
277 277 120 PHE 79 ASP 1152
278 278 120 PHE 137 TYR 1152
279 279 120 PHE 78 ASP 1156
280 280 120 PHE 78 ASP 1156
281 281 120 PHE 137 TYR 1156
282 282 121 ALA 117 GLU 1160
283 283 121 ALA 118 ARG 1160
284 284 122 ASN 118 ARG 1166
285 285 122 ASN 119 LEU 1166
286 286 122 ASN 101 TYR 1172
287 287 122 ASN 101 TYR 1172
288 288 122 ASN 122 ASN 1172
289 289 123 LEU 119 LEU 1177
290 290 123 LEU 120 PHE 1177
291 291 124 TRP 120 PHE 1186
292 292 124 TRP 121 ALA 1186
293 293 124 TRP 128 GLU 1191
294 294 124 TRP 128 GLU 1191
295 295 124 TRP 128 GLU 1194
296 296 124 TRP 128 GLU 1194
297 297 124 TRP 128 GLU 1199
298 298 124 TRP 128 GLU 1199
299 299 124 TRP 138 ARG 1199
300 300 124 TRP 78 ASP 1201
301 301 124 TRP 137 TYR 1201
302 302 124 TRP 138 ARG 1203
303 303 125 GLY 121 ALA 1207
304 304 125 GLY 122 ASN 1207
305 305 126 ARG 122 ASN 1212
306 306 126 ARG 123 LEU 1212
307 307 126 ARG 122 ASN 1218
308 308 126 ARG 122 ASN 1218
309 309 126 ARG 100 ARG 1221
310 310 126 ARG 100 ARG 1224
311 311 126 ARG 101 TYR 1224
312 312 126 ARG 101 TYR 1224
313 313 126 ARG 122 ASN 1224
314 314 126 ARG 122 ASN 1224
315 315 126 ARG 436 TYR 1224
316 316 127 LEU 123 LEU 1229
317 317 127 LEU 124 TRP 1229
318 318 128 GLU 124 TRP 1238
319 319 128 GLU 125 GLY 1238
320 320 128 GLU 127 LEU 1238
321 321 129 GLY 127 LEU 1248
322 322 129 GLY 128 GLU 1248
323 323 129 GLY 128 GLU 1248
324 324 130 GLU 127 LEU 1253
325 325 130 GLU 128 GLU 1253
326 326 130 GLU 129 GLY 1253
327 327 131 GLU 129 GLY 1263
328 328 131 GLU 130 GLU 1263
329 329 131 GLU 130 GLU 1263
330 330 131 GLU 131 GLU 1263
331 331 131 GLU 131 GLU 1263
332 332 132 ARG 130 GLU 1273
333 333 132 ARG 130 GLU 1273
334 334 132 ARG 130 GLU 1279
335 335 132 ARG 130 GLU 1279
336 336 132 ARG 131 GLU 1279
337 337 132 ARG 431 PHE 1279
338 338 132 ARG 428 GLU 1282
339 339 132 ARG 428 GLU 1282
340 340 132 ARG 429 THR 1282
341 341 132 ARG 430 LEU 1282
342 342 132 ARG 431 PHE 1282
343 343 132 ARG 518 TYR 1282
344 344 132 ARG 430 LEU 1282
345 345 132 ARG 431 PHE 1282
346 346 132 ARG 428 GLU 1285
347 347 132 ARG 428 GLU 1285
348 348 132 ARG 429 THR 1285
349 349 132 ARG 430 LEU 1285
350 350 132 ARG 518 TYR 1285
351 351 132 ARG 130 GLU 1285
352 352 132 ARG 130 GLU 1285
353 353 132 ARG 428 GLU 1285
354 354 132 ARG 428 GLU 1285
355 355 132 ARG 429 THR 1285
356 356 132 ARG 430 LEU 1285
357 357 132 ARG 431 PHE 1285
358 358 133 LEU 130 GLU 1290
359 359 133 LEU 130 GLU 1290
360 360 134 LEU 130 GLU 1299
361 361 134 LEU 131 GLU 1299
362 362 135 TRP 131 GLU 1308
363 363 135 TRP 132 ARG 1308
364 364 135 TRP 139 GLU 1313
365 365 135 TRP 139 GLU 1313
366 366 135 TRP 139 GLU 1316
367 367 135 TRP 139 GLU 1316
368 368 135 TRP 132 ARG 1319
369 369 135 TRP 136 LEU 1319
370 370 135 TRP 431 PHE 1319
371 371 135 TRP 139 GLU 1321
372 372 135 TRP 431 PHE 1323
373 373 136 LEU 132 ARG 1329
374 374 136 LEU 133 LEU 1329
375 375 137 TYR 133 LEU 1338
376 376 137 TYR 134 LEU 1338
377 377 137 TYR 79 ASP 1347
378 378 137 TYR 78 ASP 1349
379 379 137 TYR 78 ASP 1352
380 380 138 ARG 134 LEU 1356
381 381 138 ARG 135 TRP 1356
382 382 138 ARG 128 GLU 1368
383 383 139 GLU 135 TRP 1373
384 384 139 GLU 136 LEU 1373
385 385 140 VAL 135 TRP 1383
386 386 140 VAL 136 LEU 1383
387 387 140 VAL 137 TYR 1383
388 388 140 VAL 139 GLU 1383
389 389 140 VAL 141 GLU 1383
390 390 141 GLU 136 LEU 1391
391 391 141 GLU 137 TYR 1391
392 392 142 ARG 137 TYR 1401
393 393 142 ARG 78 ASP 1407
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N 481 451 O 71.45
2 N 481 464 O 10.10
3 NE 487 451 O 0.70
4 NH1 490 684 OE1 5.90
5 NH1 490 685 OE2 0.65
6 NH1 491 651 O 0.05
7 NH1 491 685 OE2 0.15
8 NH1 491 687 O 71.60
9 NH2 493 684 OE1 0.05
10 NH2 494 451 O 0.10
11 NH2 494 452 N 0.15
12 N 498 502 OD1 0.10
13 N 498 503 OD2 0.25
14 N 498 464 O 36.50
15 N 498 470 O 34.95
16 N 498 479 O 0.60
17 N 507 496 O 0.10
18 N 507 497 N 0.90
19 N 507 470 O 6.40
20 N 507 479 O 55.25
21 N 516 505 O 0.50
22 NZ 523 505 O 0.55
23 NZ 523 93 OE1 0.70
24 NZ 523 94 OE2 1.15
25 NZ 524 505 O 1.35
26 NZ 524 93 OE1 1.50
27 NZ 524 94 OE2 1.70
28 NZ 525 502 OD1 0.05
29 NZ 525 503 OD2 0.05
30 NZ 525 505 O 0.50
31 NZ 525 93 OE1 0.25
32 NZ 525 94 OE2 0.40
33 N 529 514 O 0.05
34 N 539 527 O 0.15
35 N 539 722 O 90.05
36 N 545 537 O 10.20
37 N 545 107 O 0.15
38 NE 551 534 OE1 7.00
39 NE 551 535 OE2 6.65
40 NE 551 740 OD1 6.85
41 NH1 555 101 O 25.60
42 NH1 555 102 N 0.15
43 NH1 555 107 O 4.20
44 NH2 558 534 OE1 4.70
45 NH2 558 535 OE2 1.60
46 NH2 558 740 OD1 22.20
47 N 562 743 O 85.70
48 N 567 1103 OG 27.10
49 N 567 132 O 29.20
50 N 576 749 OD1 67.20
51 N 576 750 OD2 28.90
52 N 585 565 O 6.00
53 N 585 749 OD1 0.35
54 N 585 750 OD2 8.85
55 NZ 598 608 OD1 0.35
56 NZ 598 609 OD2 2.15
57 NZ 598 1498 OE1 70.95
58 NZ 598 1499 OE2 39.75
59 NZ 598 2702 O 2.70
60 NZ 599 608 OD1 3.80
61 NZ 599 609 OD2 40.35
62 NZ 599 1498 OE1 19.20
63 NZ 599 1499 OE2 10.95
64 NZ 599 2702 O 0.40
65 NZ 600 608 OD1 1.15
66 NZ 600 609 OD2 11.65
67 NZ 600 1498 OE1 4.70
68 NZ 600 1499 OE2 2.25
69 NZ 600 2702 O 9.70
70 N 604 583 O 1.00
71 N 604 608 OD1 20.80
72 N 613 583 O 96.45
73 N 613 589 O 0.05
74 N 622 589 O 85.90
75 N 622 602 O 3.85
76 OG 626 589 O 3.50
77 OG 626 602 O 57.05
78 OG 626 706 O 0.05
79 OG 626 715 O 33.75
80 N 630 602 O 73.80
81 N 630 611 O 12.15
82 N 638 611 O 38.25
83 N 638 620 O 11.35
84 N 647 620 O 38.55
85 N 647 628 O 9.50
86 N 653 628 O 95.65
87 N 653 636 O 0.70
88 N 662 636 O 90.95
89 N 662 645 O 2.85
90 NE 668 645 O 0.05
91 NE 668 684 OE1 22.55
92 NE 668 685 OE2 2.45
93 NE 668 235 O 0.50
94 NE 668 262 O 2.95
95 NH1 671 684 OE1 0.10
96 NH1 671 685 OE2 1.90
97 NH1 671 226 O 0.20
98 NH1 671 262 O 43.55
99 NH1 671 268 OD1 2.10
100 NH1 671 269 OD2 0.50
101 NH1 671 448 OH 7.75
102 NH1 672 677 O 0.20
103 NH1 672 226 O 0.40
104 NH1 672 235 O 55.95
105 NH1 672 262 O 1.05
106 NH1 672 448 OH 1.40
107 NH2 674 262 O 5.85
108 NH2 674 268 OD1 0.60
109 NH2 674 269 OD2 0.20
110 NH2 674 448 OH 40.35
111 NH2 675 684 OE1 20.25
112 NH2 675 685 OE2 3.65
113 NH2 675 235 O 0.05
114 NH2 675 262 O 0.50
115 NH2 675 268 OD1 0.05
116 NH2 675 448 OH 0.25
117 N 679 645 O 46.55
118 N 679 651 O 19.15
119 N 689 651 O 0.15
120 N 689 660 O 5.25
121 N 689 677 O 7.55
122 N 689 678 N 0.15
123 N 689 692 O 0.15
124 N 694 651 O 9.80
125 N 694 687 O 7.45
126 N 694 688 N 0.45
127 N 694 701 O 0.10
128 N 703 692 O 0.05
129 N 708 701 O 31.70
130 N 731 543 O 83.80
131 N 736 534 OE1 2.00
132 N 736 740 OD1 1.45
133 N 745 1352 OH 76.60
134 N 761 749 OD1 70.10
135 N 761 750 OD2 26.95
136 N 770 749 OD1 30.65
137 N 770 750 OD2 54.10
138 N 770 752 O 0.20
139 N 779 752 O 57.95
140 N 779 759 O 1.90
141 N 788 759 O 97.65
142 N 788 768 O 0.35
143 N 794 768 O 99.15
144 N 794 777 O 0.10
145 CD1 799 863 O 21.30
146 CD2 801 1398 OE2 1.10
147 CD2 801 4392 NH1 0.55
148 CE1 803 844 O 0.75
149 CE1 803 2741 N 0.10
150 CE1 803 2749 O 5.20
151 CE2 805 2769 O 3.95
152 CE2 805 2786 O 0.15
153 OH 808 2725 O 6.75
154 OH 808 2769 O 0.10
155 OH 808 2786 O 71.20
156 N 812 777 O 67.90
157 N 812 786 O 8.85
158 N 821 786 O 78.40
159 N 821 792 O 3.00
160 N 830 792 O 98.45
161 N 830 810 O 0.05
162 N 846 834 OD1 96.55
163 OG 850 834 OD1 97.55
164 OG 850 835 OD2 10.75
165 N 854 837 O 83.40
166 N 854 844 O 0.05
167 N 854 859 ND2 0.25
168 ND2 860 966 OH 91.90
169 ND2 861 792 O 32.15
170 ND2 861 837 O 72.90
171 N 865 852 O 11.10
172 OG1 869 852 O 0.10
173 N 890 895 OE1 53.95
174 N 890 896 OE2 45.70
175 N 900 877 OG1 78.25
176 N 900 881 O 3.00
177 N 905 881 O 94.95
178 N 905 888 O 1.75
179 N 913 888 O 93.80
180 N 913 898 O 0.20
181 N 919 898 O 97.55
182 N 919 903 O 0.35
183 NE 925 986 OE1 1.85
184 NE 925 987 OE2 1.85
185 NH1 928 987 OE2 0.10
186 NH2 932 986 OE1 0.85
187 NH2 932 987 OE2 1.50
188 N 936 903 O 93.55
189 N 936 911 O 4.00
190 NE 942 849 OG 0.20
191 NH1 945 852 O 2.75
192 NH1 946 858 OD1 72.45
193 NH1 946 903 O 3.05
194 NH2 948 852 O 0.55
195 NH2 949 849 OG 0.45
196 N 953 911 O 82.10
197 N 953 917 O 12.95
198 CD1 958 1171 OD1 2.75
199 CD1 958 1218 NE 0.15
200 CD1 958 1221 NH1 1.65
201 CD1 958 1224 NH2 0.85
202 CD2 960 911 O 11.60
203 CE1 962 1221 NH1 1.55
204 CE2 964 858 OD1 20.40
205 CE2 964 859 ND2 3.35
206 N 971 917 O 69.55
207 N 971 934 O 2.20
208 N 971 951 O 0.20
209 N 976 917 O 0.60
210 N 976 969 O 0.10
211 N 976 979 O 0.15
212 N 991 979 O 0.10
213 CD1 996 895 OE1 9.00
214 CD1 996 896 OE2 0.90
215 NE1 999 1070 NH1 0.05
216 CZ3 1006 1077 O 3.25
217 CZ3 1006 1099 N 0.15
218 CZ3 1006 1103 OG 0.25
219 CH2 1008 1103 OG 2.20
220 N 1012 989 O 7.70
221 N 1012 1015 OG1 0.05
222 OG1 1016 1057 OE1 50.65
223 OG1 1016 1058 OE2 50.05
224 N 1021 1015 OG1 0.05
225 N 1021 1058 OE2 0.05
226 N 1031 1015 OG1 1.45
227 N 1031 1019 O 0.45
228 N 1031 1020 N 0.55
229 N 1031 1058 OE2 0.15
230 N 1041 1037 OE2 5.60
231 N 1047 1036 OE1 10.75
232 N 1047 1037 OE2 74.10
233 N 1052 1036 OE1 64.40
234 N 1052 1039 O 0.40
235 N 1062 1039 O 98.30
236 N 1062 1045 O 0.05
237 NE 1068 998 NE1 0.15
238 NE 1068 1019 O 62.45
239 NE 1068 1029 O 2.50
240 NH1 1071 154 O 63.50
241 NH1 1072 998 NE1 0.05
242 NH2 1074 1019 O 13.85
243 NH2 1074 1029 O 0.30
244 NH2 1075 1019 O 2.15
245 NH2 1075 1029 O 0.05
246 N 1079 1045 O 95.70
247 N 1079 1050 O 1.50
248 N 1085 1050 O 92.40
249 N 1085 1060 O 0.65
250 N 1091 1060 O 96.45
251 N 1091 1077 O 0.55
252 N 1100 1077 O 90.60
253 N 1100 1083 O 4.50
254 OG 1104 1077 O 25.00
255 OG 1104 1083 O 1.90
256 OG 1104 1106 O 1.35
257 OG 1104 124 O 0.40
258 OG 1104 125 N 0.05
259 OG 1104 132 O 51.85
260 OG 1104 133 N 0.10
261 N 1108 1083 O 55.25
262 N 1108 1089 O 2.05
263 N 1108 1099 N 0.15
264 N 1108 1103 OG 0.10
265 N 1118 1089 O 68.60
266 N 1118 1098 O 1.10
267 NE 1124 974 O 0.10
268 NH1 1127 974 O 0.05
269 NH2 1131 974 O 1.50
270 N 1135 1098 O 99.20
271 N 1135 1106 O 0.25
272 N 1144 1106 O 89.30
273 N 1144 1116 O 1.85
274 CD1 1149 753 N 0.15
275 CE1 1153 741 OD2 0.10
276 CE1 1153 744 N 0.10
277 CE1 1153 752 O 0.15
278 CE1 1153 1352 OH 4.30
279 CZ 1157 740 OD1 0.25
280 CZ 1157 741 OD2 2.05
281 CZ 1157 1352 OH 0.05
282 N 1161 1116 O 85.05
283 N 1161 1133 O 1.65
284 N 1167 1133 O 79.95
285 N 1167 1142 O 2.35
286 ND2 1173 969 O 2.20
287 ND2 1174 969 O 1.70
288 ND2 1174 1176 O 0.10
289 N 1178 1142 O 97.85
290 N 1178 1159 O 0.40
291 N 1187 1159 O 98.95
292 N 1187 1165 O 0.15
293 CD1 1192 1244 OE1 0.65
294 CD1 1192 1245 OE2 0.30
295 NE1 1195 1244 OE1 21.30
296 NE1 1195 1245 OE2 20.80
297 CZ2 1200 1244 OE1 0.25
298 CZ2 1200 1245 OE2 0.05
299 CZ2 1200 1368 NH2 1.35
300 CZ3 1202 741 OD2 0.60
301 CZ3 1202 1352 OH 0.35
302 CH2 1204 1368 NH2 0.25
303 N 1208 1165 O 74.80
304 N 1208 1176 O 1.55
305 N 1213 1176 O 64.50
306 N 1213 1185 O 7.35
307 NE 1219 1171 OD1 20.65
308 NE 1219 1176 O 0.60
309 NH1 1222 951 O 0.10
310 NH2 1225 951 O 0.05
311 NH2 1225 969 O 0.05
312 NH2 1226 969 O 0.35
313 NH2 1226 1171 OD1 6.10
314 NH2 1226 1172 ND2 0.05
315 NH2 1226 4448 OH 2.60
316 N 1230 1185 O 85.65
317 N 1230 1206 O 4.55
318 N 1239 1206 O 93.95
319 N 1239 1211 O 1.45
320 N 1239 1229 N 0.10
321 N 1249 1237 O 1.00
322 N 1249 1244 OE1 0.20
323 N 1249 1245 OE2 4.45
324 N 1254 1237 O 33.00
325 N 1254 1247 O 1.50
326 N 1254 1248 N 0.30
327 N 1264 1252 O 0.25
328 N 1264 1259 OE1 6.30
329 N 1264 1260 OE2 0.05
330 N 1264 1269 OE1 1.50
331 N 1264 1270 OE2 1.10
332 N 1274 1259 OE1 84.10
333 N 1274 1260 OE2 16.90
334 NE 1280 1259 OE1 7.60
335 NE 1280 1260 OE2 2.45
336 NE 1280 1270 OE2 0.05
337 NE 1280 4377 O 0.10
338 NH1 1283 4339 OE1 0.10
339 NH1 1283 4340 OE2 1.10
340 NH1 1283 4351 O 0.40
341 NH1 1283 4360 O 0.30
342 NH1 1283 4377 O 0.05
343 NH1 1283 5240 OH 0.15
344 NH1 1284 4360 O 13.40
345 NH1 1284 4377 O 0.05
346 NH2 1286 4339 OE1 4.40
347 NH2 1286 4340 OE2 0.60
348 NH2 1286 4351 O 0.30
349 NH2 1286 4360 O 0.50
350 NH2 1286 5240 OH 0.50
351 NH2 1287 1259 OE1 0.55
352 NH2 1287 1260 OE2 0.20
353 NH2 1287 4339 OE1 10.05
354 NH2 1287 4340 OE2 0.15
355 NH2 1287 4351 O 0.30
356 NH2 1287 4360 O 0.30
357 NH2 1287 4377 O 0.10
358 N 1291 1260 OE2 93.00
359 N 1291 1262 O 0.40
360 N 1300 1262 O 71.45
361 N 1300 1272 O 0.55
362 N 1309 1272 O 92.15
363 N 1309 1289 O 1.10
364 CD1 1314 1379 OE1 0.55
365 CD1 1314 1380 OE2 0.15
366 NE1 1317 1379 OE1 11.00
367 NE1 1317 1380 OE2 8.75
368 CE3 1320 1289 O 1.55
369 CE3 1320 1329 N 0.05
370 CE3 1320 4377 O 0.45
371 CZ2 1322 1380 OE2 0.70
372 CZ3 1324 4377 O 3.85
373 N 1330 1289 O 98.50
374 N 1330 1298 O 0.30
375 N 1339 1298 O 86.90
376 N 1339 1307 O 1.70
377 CE1 1348 752 O 0.35
378 CE2 1350 741 OD2 2.25
379 OH 1353 741 OD2 99.95
380 N 1357 1307 O 92.55
381 N 1357 1328 O 0.70
382 NH2 1369 1244 OE1 0.05
383 N 1374 1328 O 94.95
384 N 1374 1337 O 0.05
385 N 1384 1328 O 0.35
386 N 1384 1337 O 42.50
387 N 1384 1355 O 0.65
388 N 1384 1373 N 5.85
389 N 1384 1391 N 0.15
390 N 1392 1337 O 85.80
391 N 1392 1355 O 0.10
392 N 1402 1355 O 94.45
393 NE 1408 741 OD2 0.65
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 1 GLY 4 PHE NA
2 2 1 GLY 5 PRO NA
3 3 1 GLY 6 SER NA
4 4 1 GLY 6 SER NA
5 5 1 GLY 7 ASP NA
6 6 1 GLY 7 ASP NA
7 7 1 GLY 7 ASP NA
8 8 1 GLY 8 ILE NA
9 9 1 GLY 9 ASP NA
10 10 1 GLY 9 ASP NA
11 11 32 GLY 27 GLU NA
12 12 32 GLY 28 TRP NA
13 13 32 GLY 29 LYSH NA
14 14 32 GLY 30 ARG NA
15 15 31 THR 27 GLU NA
16 16 31 THR 27 GLU NA
17 17 31 THR 27 GLU NA
18 18 31 THR 28 TRP NA
19 19 31 THR 31 THR NA
20 20 31 THR 32 GLY NA
21 21 31 THR 32 GLY NA
22 22 31 THR 32 GLY NA
23 23 31 THR 27 GLU NA
24 24 31 THR 28 TRP NA
25 25 31 THR 29 LYSH NA
26 26 30 ARG 23 GLU NA
27 27 30 ARG 23 GLU NA
28 28 30 ARG 26 ALA NA
29 29 30 ARG 27 GLU NA
30 30 30 ARG 27 GLU NA
31 31 30 ARG 27 GLU NA
32 32 30 ARG 29 LYSH NA
33 33 30 ARG 23 GLU NA
34 34 30 ARG 26 ALA NA
35 35 30 ARG 27 GLU NA
36 36 30 ARG 27 GLU NA
37 37 30 ARG 27 GLU NA
38 38 30 ARG 28 TRP NA
39 39 30 ARG 29 LYSH NA
40 40 30 ARG 26 ALA NA
41 41 30 ARG 27 GLU NA
42 42 30 ARG 27 GLU NA
43 43 30 ARG 27 GLU NA
44 44 30 ARG 29 LYSH NA
45 45 30 ARG 26 ALA NA
46 46 30 ARG 27 GLU NA
47 47 30 ARG 28 TRP NA
48 48 29 LYSH 25 LEU NA
49 49 29 LYSH 25 LEU NA
50 50 29 LYSH 26 ALA NA
51 51 28 TRP 5 PRO NA
52 52 28 TRP 6 SER NA
53 53 28 TRP 7 ASP NA
54 54 28 TRP 27 GLU NA
55 55 28 TRP 24 LEU NA
56 56 28 TRP 25 LEU NA
57 57 27 GLU 23 GLU NA
58 58 27 GLU 24 LEU NA
59 59 27 GLU 30 ARG NA
60 60 26 ALA 22 LYSH NA
61 61 26 ALA 23 GLU NA
62 62 25 LEU 21 GLN NA
63 63 25 LEU 22 LYSH NA
64 64 24 LEU 20 VAL NA
65 65 24 LEU 21 GLN NA
66 66 23 GLU 19 ALA NA
67 67 23 GLU 20 VAL NA
68 68 22 LYSH 18 GLU NA
69 69 22 LYSH 18 GLU NA
70 70 22 LYSH 18 GLU NA
71 71 22 LYSH 18 GLU NA
72 72 22 LYSH 19 ALA NA
73 73 21 GLN 13 PHE NA
74 74 21 GLN 14 TYR NA
75 75 21 GLN 16 LEU NA
76 76 21 GLN 17 PRO NA
77 77 21 GLN 18 GLU NA
78 78 21 GLN 18 GLU NA
79 79 21 GLN 17 PRO NA
80 80 21 GLN 18 GLU NA
81 81 20 VAL 17 PRO NA
82 82 18 GLU 18 GLU NA
83 83 18 GLU 18 GLU NA
84 84 16 LEU 12 VAL NA
85 85 16 LEU 13 PHE NA
86 86 16 LEU 14 TYR NA
87 87 16 LEU 21 GLN NA
88 88 15 GLU 11 GLN NA
89 89 15 GLU 12 VAL NA
90 90 15 GLU 13 PHE NA
91 91 14 TYR 10 PRO NA
92 92 14 TYR 11 GLN NA
93 93 13 PHE 9 ASP NA
94 94 13 PHE 10 PRO NA
95 95 12 VAL 9 ASP NA
96 96 12 VAL 9 ASP NA
97 97 12 VAL 9 ASP NA
98 98 11 GLN 9 ASP NA
99 99 11 GLN 9 ASP NA
100 100 11 GLN 11 GLN NA
101 101 11 GLN 15 GLU NA
102 102 11 GLN 15 GLU NA
103 103 11 GLN 9 ASP NA
104 104 11 GLN 9 ASP NA
105 105 9 ASP 7 ASP NA
106 106 9 ASP 9 ASP NA
107 107 9 ASP 9 ASP NA
108 108 8 ILE 4 PHE NA
109 109 8 ILE 5 PRO NA
110 110 8 ILE 6 SER NA
111 111 8 ILE 7 ASP NA
112 112 8 ILE 7 ASP NA
113 113 7 ASP 4 PHE NA
114 114 7 ASP 5 PRO NA
115 115 7 ASP 7 ASP NA
116 116 7 ASP 7 ASP NA
117 117 6 SER 6 SER NA
118 118 6 SER 7 ASP NA
119 119 6 SER 7 ASP NA
120 120 6 SER 7 ASP NA
121 121 6 SER 28 TRP NA
122 122 6 SER 32 GLY NA
123 123 6 SER 32 GLY NA
124 124 6 SER 32 GLY NA
125 125 6 SER 4 PHE NA
126 126 6 SER 28 TRP NA
127 127 6 SER 32 GLY NA
128 128 6 SER 32 GLY NA
129 129 4 PHE 1 GLY NA
130 130 4 PHE 2 HISA NA
131 131 4 PHE 8 ILE NA
132 132 3 MET 1 GLY NA
133 133 2 HISA 1 GLY NA
134 134 2 HISA 2 HISA NA
135 135 2 HISA 9 ASP NA
136 136 2 HISA 9 ASP NA
137 137 2 HISA 7 ASP NA
138 138 2 HISA 8 ILE NA
139 139 2 HISA 9 ASP NA
140 140 2 HISA 9 ASP NA
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N NA NA O 8.04
2 N NA NA O 1.50
3 N NA NA OG 0.60
4 N NA NA O 4.70
5 N NA NA OD1 4.55
6 N NA NA OD2 1.85
7 N NA NA O 1.70
8 N NA NA O 9.94
9 N NA NA OD1 1.70
10 N NA NA OD2 1.00
11 N NA NA O 1.10
12 N NA NA O 0.35
13 N NA NA O 0.10
14 N NA NA O 0.90
15 OG1 NA NA OE1 19.18
16 OG1 NA NA OE2 14.89
17 OG1 NA NA O 0.20
18 OG1 NA NA O 0.45
19 OG1 NA NA O 0.10
20 OG1 NA NA N 7.49
21 OG1 NA NA O1 0.15
22 OG1 NA NA O2 0.15
23 N NA NA O 46.40
24 N NA NA O 1.15
25 N NA NA O 1.60
26 NH2 NA NA OE1 1.95
27 NH2 NA NA OE2 0.60
28 NH2 NA NA O 0.05
29 NH2 NA NA OE1 10.19
30 NH2 NA NA OE2 15.53
31 NH2 NA NA O 0.95
32 NH2 NA NA O 0.10
33 NH1 NA NA OE1 0.15
34 NH1 NA NA O 1.85
35 NH1 NA NA OE1 2.25
36 NH1 NA NA OE2 2.05
37 NH1 NA NA O 3.45
38 NH1 NA NA O 0.40
39 NH1 NA NA O 0.45
40 NE NA NA O 0.20
41 NE NA NA OE1 12.24
42 NE NA NA OE2 10.29
43 NE NA NA O 0.05
44 NE NA NA O 0.55
45 N NA NA O 18.93
46 N NA NA O 38.36
47 N NA NA O 1.50
48 NZ NA NA O 0.05
49 N NA NA O 69.83
50 N NA NA O 7.09
51 NE1 NA NA O 0.75
52 NE1 NA NA O 0.10
53 NE1 NA NA OD2 0.05
54 NE1 NA NA OE1 0.05
55 N NA NA O 94.96
56 N NA NA O 0.50
57 N NA NA O 84.12
58 N NA NA O 5.19
59 N NA NA NH2 0.05
60 N NA NA O 85.91
61 N NA NA O 1.95
62 N NA NA O 90.91
63 N NA NA O 1.15
64 N NA NA O 90.86
65 N NA NA O 1.95
66 N NA NA O 76.02
67 N NA NA O 3.30
68 NZ NA NA OE1 1.55
69 NZ NA NA OE2 1.75
70 NZ NA NA O 0.20
71 N NA NA O 92.81
72 N NA NA O 2.10
73 NE2 NA NA O 50.55
74 NE2 NA NA O 0.30
75 NE2 NA NA O 24.13
76 NE2 NA NA O 0.05
77 NE2 NA NA OE1 0.20
78 NE2 NA NA OE2 0.05
79 N NA NA O 92.86
80 N NA NA O 1.05
81 N NA NA O 16.78
82 N NA NA OE1 24.48
83 N NA NA OE2 19.98
84 N NA NA O 48.25
85 N NA NA O 30.52
86 N NA NA O 0.70
87 N NA NA OE1 0.05
88 N NA NA O 80.62
89 N NA NA O 8.04
90 N NA NA O 0.10
91 N NA NA O 92.36
92 N NA NA O 1.65
93 N NA NA O 84.77
94 N NA NA O 3.00
95 N NA NA OD1 9.14
96 N NA NA OD2 22.28
97 N NA NA O 6.59
98 NE2 NA NA OD1 1.10
99 NE2 NA NA OD2 3.30
100 NE2 NA NA O 1.20
101 NE2 NA NA OE1 15.88
102 NE2 NA NA OE2 16.83
103 N NA NA OD1 12.64
104 N NA NA OD2 15.68
105 N NA NA O 0.55
106 N NA NA OD1 0.35
107 N NA NA OD2 2.45
108 N NA NA O 12.04
109 N NA NA O 28.92
110 N NA NA O 23.88
111 N NA NA OD1 1.20
112 N NA NA OD2 0.50
113 N NA NA O 0.15
114 N NA NA O 0.40
115 N NA NA OD1 1.10
116 N NA NA OD2 4.55
117 OG NA NA O 0.05
118 OG NA NA N 2.05
119 OG NA NA OD1 0.10
120 OG NA NA OD2 1.25
121 OG NA NA NE1 3.35
122 OG NA NA N 0.10
123 OG NA NA O1 18.23
124 OG NA NA O2 20.43
125 N NA NA O 0.05
126 N NA NA NE1 0.15
127 N NA NA O1 3.05
128 N NA NA O2 10.79
129 N NA NA O 9.34
130 N NA NA O 64.69
131 N NA NA O 3.60
132 N NA NA O 0.05
133 ND1 NA NA O 1.30
134 ND1 NA NA O 0.85
135 ND1 NA NA OD1 8.04
136 ND1 NA NA OD2 0.45
137 N NA NA O 0.10
138 N NA NA O 1.95
139 N NA NA OD1 23.83
140 N NA NA OD2 6.14
Warning messages:
1: NAs introduced by coercion
2: NAs introduced by coercion
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 12 THR 19 ILE NA
2 2 13 GLU 2 VAL NA
3 3 4 ILE 11 TYR NA
4 4 14 VAL 17 LYS NA
5 5 18 LYS 13 GLU NA
6 6 19 ILE 12 THR NA
7 7 21 GLN 10 THR NA
8 8 11 TYR 4 ILE NA
9 9 17 LYS 13 GLU NA
10 10 21 GLN 12 THR NA
11 11 2 VAL 13 GLU NA
12 12 6 SER 9 LYS NA
13 13 18 LYS 13 GLU NA
14 14 9 LYS 6 SER NA
15 15 11 TYR 9 LYS NA
16 16 18 LYS 15 PRO NA
17 17 18 LYS 13 GLU NA
18 18 17 LYS 14 VAL NA
19 19 16 GLY 13 GLU NA
20 20 6 SER 13 GLU NA
21 21 21 GLN 5 THR NA
22 22 9 LYS 6 SER NA
23 23 13 GLU 3 PHE NA
24 24 9 LYS 13 GLU NA
25 25 3 PHE 13 GLU NA
26 26 6 SER 11 TYR NA
27 27 18 LYS 13 GLU NA
28 28 17 LYS 15 PRO NA
29 29 17 LYS 14 VAL NA
30 30 18 LYS 6 SER NA
31 31 9 LYS 7 PRO NA
32 32 21 GLN 19 ILE NA
33 33 18 LYS 13 GLU NA
34 34 17 LYS 15 PRO NA
35 35 18 LYS 16 GLY NA
36 36 4 ILE 2 VAL NA
37 37 8 GLY 5 THR NA
38 38 9 LYS 7 PRO NA
39 39 9 LYS 11 TYR NA
40 40 5 THR 5 THR NA
41 41 22 NHE 20 LEU NA
42 42 9 LYS 7 PRO NA
43 43 3 PHE 1 ACE NA
44 44 5 THR 10 THR NA
45 45 9 LYS 11 TYR NA
46 46 10 THR 5 THR NA
47 47 9 LYS 11 TYR NA
48 48 17 LYS 14 VAL NA
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N NA NA O 69
2 N NA NA O 59
3 N NA NA O 53
4 N NA NA O 53
5 NZ NA NA OE2 51
6 N NA NA O 49
7 N NA NA O 43
8 N NA NA O 42
9 N NA NA OE1 30
10 NE2 NA NA OG1 29
11 N NA NA O 27
12 N NA NA O 26
13 NZ NA NA OE1 17
14 N NA NA O 17
15 N NA NA O 16
16 NZ NA NA O 15
17 NZ NA NA OE1 13
18 NZ NA NA O 11
19 N NA NA OE1 10
20 OG NA NA OE2 9
21 NE2 NA NA OG1 9
22 NZ NA NA O 8
23 N NA NA O 8
24 NZ NA NA OE2 7
25 N NA NA O 7
26 N NA NA O 6
27 NZ NA NA OE2 5
28 NZ NA NA O 4
29 NZ NA NA O 4
30 NZ NA NA OG 4
31 N NA NA O 4
32 NE2 NA NA O 3
33 NZ NA NA OE2 2
34 NZ NA NA O 2
35 NZ NA NA O 2
36 N NA NA O 2
37 N NA NA O 2
38 NZ NA NA O 1
39 NZ NA NA OH 1
40 OG1 NA NA O 1
41 N NA NA O 1
42 NZ NA NA O 1
43 N NA NA O 1
44 OG1 NA NA OG1 1
45 NZ NA NA OH 1
46 OG1 NA NA OG1 1
47 NZ NA NA OH 1
48 NZ NA NA O 1
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 14 VAL 17 LYS NA
2 2 13 GLU 3 PHE NA
3 3 19 GLU 6 PHE NA
4 4 13 GLU 4 LYS NA
5 5 21 GLU 18 LYS NA
6 6 12 ASP 9 ARG NA
7 7 1 GLU 2 LYS NA
8 8 4 LYS 11 PRO NA
9 9 10 PRO 17 ARG NA
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N NA NA O 53
2 N NA NA O 8
3 N NA NA O 50
4 N NA NA O 10
5 N NA NA O 60
6 N NA NA O 50
7 N NA NA O 60
8 N NA NA O 40
9 N NA NA O 50
MDplot documentation built on May 2, 2019, 7:02 a.m.
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
Description Usage Arguments Value Author(s) Examples
Description
This function loads hydrogen bond information from a text file and stores it in a table. See functions hbond() and hbond_ts() for usage of the return value.
Usage
1 2 3 | load_hbond( path,
GROMACShbondlogfile = NA,
mdEngine = "GROMOS" )
|
Arguments
path |
Specifies the path of the text input file. |
GROMACShbondlogfile |
Additional file path required in case GROMACS format is specified. |
mdEngine |
Argument distinguishes between input formats based on the molecular dynamics engine used. Currently available: |
Value
Returns a table, where the hydrogen bonds are stored in a row-wise fashion and the columns hold the following information (note, that information not available e.g. because the MD analysis tool output does not provide it, is represented by NA values):
hbondIDThe identifier number of the hydrogen bonds (if not given by the input, they are numbered ascendingly).resDonorNumber of the donor residue.resDonorNameName of the donor residue.resAcceptorNumber of the acceptor residue.resAcceptorNameName of the acceptor residue.atomDonorNumber of atom, that is the hydrogen bond donor.atomDonorNameName of atom, that is the hydrogen bond donor.atomHNumber of atom (proton) that is forming the hydrogen bond.atomAcceptorNumber of atom, that is the hydrogen bond acceptor.atomAcceptorNameName of atom, that is the hydrogen bond acceptor.percentageNumber between0and100in percent representing the occurence rate of a particular hydrogen bond over the trajectory.
Author(s)
Christian Margreitter
Examples
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 | # GROMOS
load_hbond( system.file( "extdata/hbond_example.txt.gz", package = "MDplot" ) )
# 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" )
# AMBER (summary)
load_hbond( system.file( "extdata/hbond_example_AMBER.txt.gz",
package = "MDplot" ), mdEngine = "AMBER" )
# AMBER (time-series)
load_hbond( system.file( "extdata/hbond_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
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 50 ARG 46 TYR 480
2 2 50 ARG 47 LYSH 480
3 3 50 ARG 46 TYR 486
4 4 50 ARG 70 GLU 489
5 5 50 ARG 70 GLU 489
6 6 50 ARG 67 ALA 489
7 7 50 ARG 70 GLU 489
8 8 50 ARG 70 GLU 489
9 9 50 ARG 70 GLU 492
10 10 50 ARG 46 TYR 492
11 11 50 ARG 47 LYSH 492
12 12 51 ASP 51 ASP 497
13 13 51 ASP 51 ASP 497
14 14 51 ASP 47 LYSH 497
15 15 51 ASP 48 ALA 497
16 16 51 ASP 49 LEU 497
17 17 52 LEU 50 ARG 506
18 18 52 LEU 51 ASP 506
19 19 52 LEU 48 ALA 506
20 20 52 LEU 49 LEU 506
21 21 53 LYSH 51 ASP 515
22 22 53 LYSH 51 ASP 522
23 23 53 LYSH 10 GLU 522
24 24 53 LYSH 10 GLU 522
25 25 53 LYSH 51 ASP 522
26 26 53 LYSH 10 GLU 522
27 27 53 LYSH 10 GLU 522
28 28 53 LYSH 51 ASP 522
29 29 53 LYSH 51 ASP 522
30 30 53 LYSH 51 ASP 522
31 31 53 LYSH 10 GLU 522
32 32 53 LYSH 10 GLU 522
33 33 54 GLU 52 LEU 528
34 34 55 ALA 53 LYSH 538
35 35 55 ALA 75 PRO 538
36 36 56 ARG 54 GLU 544
37 37 56 ARG 12 ALA 544
38 38 56 ARG 54 GLU 550
39 39 56 ARG 54 GLU 550
40 40 56 ARG 78 ASP 550
41 41 56 ARG 11 GLY 553
42 42 56 ARG 12 ALA 553
43 43 56 ARG 12 ALA 553
44 44 56 ARG 54 GLU 556
45 45 56 ARG 54 GLU 556
46 46 56 ARG 78 ASP 556
47 47 57 GLY 78 ASP 561
48 48 58 LEU 116 SER 566
49 49 58 LEU 14 VAL 566
50 50 59 LEU 79 ASP 575
51 51 59 LEU 79 ASP 575
52 52 60 ALA 57 GLY 584
53 53 60 ALA 79 ASP 584
54 54 60 ALA 79 ASP 584
55 55 61 LYSH 62 ASP 597
56 56 61 LYSH 62 ASP 597
57 57 61 LYSH 152 GLU 597
58 58 61 LYSH 152 GLU 597
59 59 61 LYSH 271 PHE 597
60 60 61 LYSH 62 ASP 597
61 61 61 LYSH 62 ASP 597
62 62 61 LYSH 152 GLU 597
63 63 61 LYSH 152 GLU 597
64 64 61 LYSH 271 PHE 597
65 65 61 LYSH 62 ASP 597
66 66 61 LYSH 62 ASP 597
67 67 61 LYSH 152 GLU 597
68 68 61 LYSH 152 GLU 597
69 69 61 LYSH 271 PHE 597
70 70 62 ASP 59 LEU 603
71 71 62 ASP 62 ASP 603
72 72 63 LEU 59 LEU 612
73 73 63 LEU 60 ALA 612
74 74 64 SER 60 ALA 621
75 75 64 SER 61 LYSH 621
76 76 64 SER 60 ALA 625
77 77 64 SER 61 LYSH 625
78 78 64 SER 73 GLY 625
79 79 64 SER 74 LEU 625
80 80 65 VAL 61 LYSH 629
81 81 65 VAL 62 ASP 629
82 82 66 LEU 62 ASP 637
83 83 66 LEU 63 LEU 637
84 84 67 ALA 63 LEU 646
85 85 67 ALA 64 SER 646
86 86 68 LEU 64 SER 652
87 87 68 LEU 65 VAL 652
88 88 69 ARG 65 VAL 661
89 89 69 ARG 66 LEU 661
90 90 69 ARG 66 LEU 667
91 91 69 ARG 70 GLU 667
92 92 69 ARG 70 GLU 667
93 93 69 ARG 24 MET 667
94 94 69 ARG 26 ALA 667
95 95 69 ARG 70 GLU 670
96 96 69 ARG 70 GLU 670
97 97 69 ARG 23 PRO 670
98 98 69 ARG 26 ALA 670
99 99 69 ARG 27 ASP 670
100 100 69 ARG 27 ASP 670
101 101 69 ARG 46 TYR 670
102 102 69 ARG 69 ARG 670
103 103 69 ARG 23 PRO 670
104 104 69 ARG 24 MET 670
105 105 69 ARG 26 ALA 670
106 106 69 ARG 46 TYR 670
107 107 69 ARG 26 ALA 673
108 108 69 ARG 27 ASP 673
109 109 69 ARG 27 ASP 673
110 110 69 ARG 46 TYR 673
111 111 69 ARG 70 GLU 673
112 112 69 ARG 70 GLU 673
113 113 69 ARG 24 MET 673
114 114 69 ARG 26 ALA 673
115 115 69 ARG 27 ASP 673
116 116 69 ARG 46 TYR 673
117 117 70 GLU 66 LEU 678
118 118 70 GLU 67 ALA 678
119 119 71 GLY 67 ALA 688
120 120 71 GLY 68 LEU 688
121 121 71 GLY 69 ARG 688
122 122 71 GLY 70 GLU 688
123 123 71 GLY 71 GLY 688
124 124 72 LEU 67 ALA 693
125 125 72 LEU 70 GLU 693
126 126 72 LEU 71 GLY 693
127 127 72 LEU 72 LEU 693
128 128 73 GLY 71 GLY 702
129 129 74 LEU 72 LEU 707
130 130 77 GLY 55 ALA 730
131 131 78 ASP 54 GLU 735
132 132 78 ASP 78 ASP 735
133 133 79 ASP 137 TYR 744
134 134 81 MET 79 ASP 760
135 135 81 MET 79 ASP 760
136 136 82 LEU 79 ASP 769
137 137 82 LEU 79 ASP 769
138 138 82 LEU 79 ASP 769
139 139 83 LEU 79 ASP 778
140 140 83 LEU 80 PRO 778
141 141 84 ALA 80 PRO 787
142 142 84 ALA 81 MET 787
143 143 85 TYR 81 MET 793
144 144 85 TYR 82 LEU 793
145 145 85 TYR 91 ASN 798
146 146 85 TYR 141 GLU 800
147 147 85 TYR 433 ARG 800
148 148 85 TYR 89 PRO 802
149 149 85 TYR 276 THR 802
150 150 85 TYR 276 THR 802
151 151 85 TYR 279 GLY 804
152 152 85 TYR 280 ARG 804
153 153 85 TYR 273 GLN 807
154 154 85 TYR 279 GLY 807
155 155 85 TYR 280 ARG 807
156 156 86 LEU 82 LEU 811
157 157 86 LEU 83 LEU 811
158 158 87 LEU 83 LEU 820
159 159 87 LEU 84 ALA 820
160 160 88 ASP 84 ALA 829
161 161 88 ASP 85 TYR 829
162 162 90 SER 88 ASP 845
163 163 90 SER 88 ASP 849
164 164 90 SER 88 ASP 849
165 165 91 ASN 88 ASP 853
166 166 91 ASN 89 PRO 853
167 167 91 ASN 91 ASN 853
168 168 91 ASN 101 TYR 859
169 169 91 ASN 84 ALA 859
170 170 91 ASN 88 ASP 859
171 171 92 THR 90 SER 864
172 172 92 THR 90 SER 868
173 173 95 GLU 95 GLU 889
174 174 95 GLU 95 GLU 889
175 175 96 GLY 93 THR 899
176 176 96 GLY 93 THR 899
177 177 97 VAL 93 THR 904
178 178 97 VAL 94 PRO 904
179 179 98 ALA 94 PRO 912
180 180 98 ALA 95 GLU 912
181 181 99 ARG 95 GLU 918
182 182 99 ARG 96 GLY 918
183 183 99 ARG 104 GLU 924
184 184 99 ARG 104 GLU 924
185 185 99 ARG 104 GLU 927
186 186 99 ARG 104 GLU 930
187 187 99 ARG 104 GLU 930
188 188 100 ARG 96 GLY 935
189 189 100 ARG 97 VAL 935
190 190 100 ARG 90 SER 941
191 191 100 ARG 90 SER 944
192 192 100 ARG 91 ASN 944
193 193 100 ARG 96 GLY 944
194 194 100 ARG 90 SER 947
195 195 100 ARG 90 SER 947
196 196 101 TYR 97 VAL 952
197 197 101 TYR 98 ALA 952
198 198 101 TYR 122 ASN 957
199 199 101 TYR 126 ARG 957
200 200 101 TYR 126 ARG 957
201 201 101 TYR 126 ARG 957
202 202 101 TYR 97 VAL 959
203 203 101 TYR 126 ARG 961
204 204 101 TYR 91 ASN 963
205 205 101 TYR 91 ASN 963
206 206 102 GLY 98 ALA 970
207 207 102 GLY 99 ARG 970
208 208 102 GLY 100 ARG 970
209 209 103 GLY 98 ALA 975
210 210 103 GLY 101 TYR 975
211 211 103 GLY 103 GLY 975
212 212 105 TRP 103 GLY 990
213 213 105 TRP 95 GLU 995
214 214 105 TRP 95 GLU 995
215 215 105 TRP 112 ARG 998
216 216 105 TRP 112 ARG 1005
217 217 105 TRP 116 SER 1005
218 218 105 TRP 116 SER 1005
219 219 105 TRP 116 SER 1007
220 220 106 THR 104 GLU 1011
221 221 106 THR 106 THR 1011
222 222 106 THR 111 GLU 1015
223 223 106 THR 111 GLU 1015
224 224 107 GLU 106 THR 1020
225 225 107 GLU 111 GLU 1020
226 226 108 GLU 106 THR 1030
227 227 108 GLU 106 THR 1030
228 228 108 GLU 107 GLU 1030
229 229 108 GLU 111 GLU 1030
230 230 109 ALA 108 GLU 1040
231 231 110 GLY 108 GLU 1046
232 232 110 GLY 108 GLU 1046
233 233 111 GLU 108 GLU 1051
234 234 111 GLU 108 GLU 1051
235 235 112 ARG 108 GLU 1061
236 236 112 ARG 109 ALA 1061
237 237 112 ARG 105 TRP 1067
238 238 112 ARG 106 THR 1067
239 239 112 ARG 107 GLU 1067
240 240 112 ARG 16 PHE 1070
241 241 112 ARG 105 TRP 1070
242 242 112 ARG 106 THR 1073
243 243 112 ARG 107 GLU 1073
244 244 112 ARG 106 THR 1073
245 245 112 ARG 107 GLU 1073
246 246 113 ALA 109 ALA 1078
247 247 113 ALA 110 GLY 1078
248 248 114 ALA 110 GLY 1084
249 249 114 ALA 111 GLU 1084
250 250 115 LEU 111 GLU 1090
251 251 115 LEU 112 ARG 1090
252 252 116 SER 112 ARG 1099
253 253 116 SER 113 ALA 1099
254 254 116 SER 112 ARG 1103
255 255 116 SER 113 ALA 1103
256 256 116 SER 116 SER 1103
257 257 116 SER 13 PHE 1103
258 258 116 SER 14 VAL 1103
259 259 116 SER 14 VAL 1103
260 260 116 SER 15 GLY 1103
261 261 117 GLU 113 ALA 1107
262 262 117 GLU 114 ALA 1107
263 263 117 GLU 116 SER 1107
264 264 117 GLU 116 SER 1107
265 265 118 ARG 114 ALA 1117
266 266 118 ARG 115 LEU 1117
267 267 118 ARG 102 GLY 1123
268 268 118 ARG 102 GLY 1126
269 269 118 ARG 102 GLY 1129
270 270 119 LEU 115 LEU 1134
271 271 119 LEU 116 SER 1134
272 272 120 PHE 116 SER 1143
273 273 120 PHE 117 GLU 1143
274 274 120 PHE 80 PRO 1148
275 275 120 PHE 78 ASP 1152
276 276 120 PHE 79 ASP 1152
277 277 120 PHE 79 ASP 1152
278 278 120 PHE 137 TYR 1152
279 279 120 PHE 78 ASP 1156
280 280 120 PHE 78 ASP 1156
281 281 120 PHE 137 TYR 1156
282 282 121 ALA 117 GLU 1160
283 283 121 ALA 118 ARG 1160
284 284 122 ASN 118 ARG 1166
285 285 122 ASN 119 LEU 1166
286 286 122 ASN 101 TYR 1172
287 287 122 ASN 101 TYR 1172
288 288 122 ASN 122 ASN 1172
289 289 123 LEU 119 LEU 1177
290 290 123 LEU 120 PHE 1177
291 291 124 TRP 120 PHE 1186
292 292 124 TRP 121 ALA 1186
293 293 124 TRP 128 GLU 1191
294 294 124 TRP 128 GLU 1191
295 295 124 TRP 128 GLU 1194
296 296 124 TRP 128 GLU 1194
297 297 124 TRP 128 GLU 1199
298 298 124 TRP 128 GLU 1199
299 299 124 TRP 138 ARG 1199
300 300 124 TRP 78 ASP 1201
301 301 124 TRP 137 TYR 1201
302 302 124 TRP 138 ARG 1203
303 303 125 GLY 121 ALA 1207
304 304 125 GLY 122 ASN 1207
305 305 126 ARG 122 ASN 1212
306 306 126 ARG 123 LEU 1212
307 307 126 ARG 122 ASN 1218
308 308 126 ARG 122 ASN 1218
309 309 126 ARG 100 ARG 1221
310 310 126 ARG 100 ARG 1224
311 311 126 ARG 101 TYR 1224
312 312 126 ARG 101 TYR 1224
313 313 126 ARG 122 ASN 1224
314 314 126 ARG 122 ASN 1224
315 315 126 ARG 436 TYR 1224
316 316 127 LEU 123 LEU 1229
317 317 127 LEU 124 TRP 1229
318 318 128 GLU 124 TRP 1238
319 319 128 GLU 125 GLY 1238
320 320 128 GLU 127 LEU 1238
321 321 129 GLY 127 LEU 1248
322 322 129 GLY 128 GLU 1248
323 323 129 GLY 128 GLU 1248
324 324 130 GLU 127 LEU 1253
325 325 130 GLU 128 GLU 1253
326 326 130 GLU 129 GLY 1253
327 327 131 GLU 129 GLY 1263
328 328 131 GLU 130 GLU 1263
329 329 131 GLU 130 GLU 1263
330 330 131 GLU 131 GLU 1263
331 331 131 GLU 131 GLU 1263
332 332 132 ARG 130 GLU 1273
333 333 132 ARG 130 GLU 1273
334 334 132 ARG 130 GLU 1279
335 335 132 ARG 130 GLU 1279
336 336 132 ARG 131 GLU 1279
337 337 132 ARG 431 PHE 1279
338 338 132 ARG 428 GLU 1282
339 339 132 ARG 428 GLU 1282
340 340 132 ARG 429 THR 1282
341 341 132 ARG 430 LEU 1282
342 342 132 ARG 431 PHE 1282
343 343 132 ARG 518 TYR 1282
344 344 132 ARG 430 LEU 1282
345 345 132 ARG 431 PHE 1282
346 346 132 ARG 428 GLU 1285
347 347 132 ARG 428 GLU 1285
348 348 132 ARG 429 THR 1285
349 349 132 ARG 430 LEU 1285
350 350 132 ARG 518 TYR 1285
351 351 132 ARG 130 GLU 1285
352 352 132 ARG 130 GLU 1285
353 353 132 ARG 428 GLU 1285
354 354 132 ARG 428 GLU 1285
355 355 132 ARG 429 THR 1285
356 356 132 ARG 430 LEU 1285
357 357 132 ARG 431 PHE 1285
358 358 133 LEU 130 GLU 1290
359 359 133 LEU 130 GLU 1290
360 360 134 LEU 130 GLU 1299
361 361 134 LEU 131 GLU 1299
362 362 135 TRP 131 GLU 1308
363 363 135 TRP 132 ARG 1308
364 364 135 TRP 139 GLU 1313
365 365 135 TRP 139 GLU 1313
366 366 135 TRP 139 GLU 1316
367 367 135 TRP 139 GLU 1316
368 368 135 TRP 132 ARG 1319
369 369 135 TRP 136 LEU 1319
370 370 135 TRP 431 PHE 1319
371 371 135 TRP 139 GLU 1321
372 372 135 TRP 431 PHE 1323
373 373 136 LEU 132 ARG 1329
374 374 136 LEU 133 LEU 1329
375 375 137 TYR 133 LEU 1338
376 376 137 TYR 134 LEU 1338
377 377 137 TYR 79 ASP 1347
378 378 137 TYR 78 ASP 1349
379 379 137 TYR 78 ASP 1352
380 380 138 ARG 134 LEU 1356
381 381 138 ARG 135 TRP 1356
382 382 138 ARG 128 GLU 1368
383 383 139 GLU 135 TRP 1373
384 384 139 GLU 136 LEU 1373
385 385 140 VAL 135 TRP 1383
386 386 140 VAL 136 LEU 1383
387 387 140 VAL 137 TYR 1383
388 388 140 VAL 139 GLU 1383
389 389 140 VAL 141 GLU 1383
390 390 141 GLU 136 LEU 1391
391 391 141 GLU 137 TYR 1391
392 392 142 ARG 137 TYR 1401
393 393 142 ARG 78 ASP 1407
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N 481 451 O 71.45
2 N 481 464 O 10.10
3 NE 487 451 O 0.70
4 NH1 490 684 OE1 5.90
5 NH1 490 685 OE2 0.65
6 NH1 491 651 O 0.05
7 NH1 491 685 OE2 0.15
8 NH1 491 687 O 71.60
9 NH2 493 684 OE1 0.05
10 NH2 494 451 O 0.10
11 NH2 494 452 N 0.15
12 N 498 502 OD1 0.10
13 N 498 503 OD2 0.25
14 N 498 464 O 36.50
15 N 498 470 O 34.95
16 N 498 479 O 0.60
17 N 507 496 O 0.10
18 N 507 497 N 0.90
19 N 507 470 O 6.40
20 N 507 479 O 55.25
21 N 516 505 O 0.50
22 NZ 523 505 O 0.55
23 NZ 523 93 OE1 0.70
24 NZ 523 94 OE2 1.15
25 NZ 524 505 O 1.35
26 NZ 524 93 OE1 1.50
27 NZ 524 94 OE2 1.70
28 NZ 525 502 OD1 0.05
29 NZ 525 503 OD2 0.05
30 NZ 525 505 O 0.50
31 NZ 525 93 OE1 0.25
32 NZ 525 94 OE2 0.40
33 N 529 514 O 0.05
34 N 539 527 O 0.15
35 N 539 722 O 90.05
36 N 545 537 O 10.20
37 N 545 107 O 0.15
38 NE 551 534 OE1 7.00
39 NE 551 535 OE2 6.65
40 NE 551 740 OD1 6.85
41 NH1 555 101 O 25.60
42 NH1 555 102 N 0.15
43 NH1 555 107 O 4.20
44 NH2 558 534 OE1 4.70
45 NH2 558 535 OE2 1.60
46 NH2 558 740 OD1 22.20
47 N 562 743 O 85.70
48 N 567 1103 OG 27.10
49 N 567 132 O 29.20
50 N 576 749 OD1 67.20
51 N 576 750 OD2 28.90
52 N 585 565 O 6.00
53 N 585 749 OD1 0.35
54 N 585 750 OD2 8.85
55 NZ 598 608 OD1 0.35
56 NZ 598 609 OD2 2.15
57 NZ 598 1498 OE1 70.95
58 NZ 598 1499 OE2 39.75
59 NZ 598 2702 O 2.70
60 NZ 599 608 OD1 3.80
61 NZ 599 609 OD2 40.35
62 NZ 599 1498 OE1 19.20
63 NZ 599 1499 OE2 10.95
64 NZ 599 2702 O 0.40
65 NZ 600 608 OD1 1.15
66 NZ 600 609 OD2 11.65
67 NZ 600 1498 OE1 4.70
68 NZ 600 1499 OE2 2.25
69 NZ 600 2702 O 9.70
70 N 604 583 O 1.00
71 N 604 608 OD1 20.80
72 N 613 583 O 96.45
73 N 613 589 O 0.05
74 N 622 589 O 85.90
75 N 622 602 O 3.85
76 OG 626 589 O 3.50
77 OG 626 602 O 57.05
78 OG 626 706 O 0.05
79 OG 626 715 O 33.75
80 N 630 602 O 73.80
81 N 630 611 O 12.15
82 N 638 611 O 38.25
83 N 638 620 O 11.35
84 N 647 620 O 38.55
85 N 647 628 O 9.50
86 N 653 628 O 95.65
87 N 653 636 O 0.70
88 N 662 636 O 90.95
89 N 662 645 O 2.85
90 NE 668 645 O 0.05
91 NE 668 684 OE1 22.55
92 NE 668 685 OE2 2.45
93 NE 668 235 O 0.50
94 NE 668 262 O 2.95
95 NH1 671 684 OE1 0.10
96 NH1 671 685 OE2 1.90
97 NH1 671 226 O 0.20
98 NH1 671 262 O 43.55
99 NH1 671 268 OD1 2.10
100 NH1 671 269 OD2 0.50
101 NH1 671 448 OH 7.75
102 NH1 672 677 O 0.20
103 NH1 672 226 O 0.40
104 NH1 672 235 O 55.95
105 NH1 672 262 O 1.05
106 NH1 672 448 OH 1.40
107 NH2 674 262 O 5.85
108 NH2 674 268 OD1 0.60
109 NH2 674 269 OD2 0.20
110 NH2 674 448 OH 40.35
111 NH2 675 684 OE1 20.25
112 NH2 675 685 OE2 3.65
113 NH2 675 235 O 0.05
114 NH2 675 262 O 0.50
115 NH2 675 268 OD1 0.05
116 NH2 675 448 OH 0.25
117 N 679 645 O 46.55
118 N 679 651 O 19.15
119 N 689 651 O 0.15
120 N 689 660 O 5.25
121 N 689 677 O 7.55
122 N 689 678 N 0.15
123 N 689 692 O 0.15
124 N 694 651 O 9.80
125 N 694 687 O 7.45
126 N 694 688 N 0.45
127 N 694 701 O 0.10
128 N 703 692 O 0.05
129 N 708 701 O 31.70
130 N 731 543 O 83.80
131 N 736 534 OE1 2.00
132 N 736 740 OD1 1.45
133 N 745 1352 OH 76.60
134 N 761 749 OD1 70.10
135 N 761 750 OD2 26.95
136 N 770 749 OD1 30.65
137 N 770 750 OD2 54.10
138 N 770 752 O 0.20
139 N 779 752 O 57.95
140 N 779 759 O 1.90
141 N 788 759 O 97.65
142 N 788 768 O 0.35
143 N 794 768 O 99.15
144 N 794 777 O 0.10
145 CD1 799 863 O 21.30
146 CD2 801 1398 OE2 1.10
147 CD2 801 4392 NH1 0.55
148 CE1 803 844 O 0.75
149 CE1 803 2741 N 0.10
150 CE1 803 2749 O 5.20
151 CE2 805 2769 O 3.95
152 CE2 805 2786 O 0.15
153 OH 808 2725 O 6.75
154 OH 808 2769 O 0.10
155 OH 808 2786 O 71.20
156 N 812 777 O 67.90
157 N 812 786 O 8.85
158 N 821 786 O 78.40
159 N 821 792 O 3.00
160 N 830 792 O 98.45
161 N 830 810 O 0.05
162 N 846 834 OD1 96.55
163 OG 850 834 OD1 97.55
164 OG 850 835 OD2 10.75
165 N 854 837 O 83.40
166 N 854 844 O 0.05
167 N 854 859 ND2 0.25
168 ND2 860 966 OH 91.90
169 ND2 861 792 O 32.15
170 ND2 861 837 O 72.90
171 N 865 852 O 11.10
172 OG1 869 852 O 0.10
173 N 890 895 OE1 53.95
174 N 890 896 OE2 45.70
175 N 900 877 OG1 78.25
176 N 900 881 O 3.00
177 N 905 881 O 94.95
178 N 905 888 O 1.75
179 N 913 888 O 93.80
180 N 913 898 O 0.20
181 N 919 898 O 97.55
182 N 919 903 O 0.35
183 NE 925 986 OE1 1.85
184 NE 925 987 OE2 1.85
185 NH1 928 987 OE2 0.10
186 NH2 932 986 OE1 0.85
187 NH2 932 987 OE2 1.50
188 N 936 903 O 93.55
189 N 936 911 O 4.00
190 NE 942 849 OG 0.20
191 NH1 945 852 O 2.75
192 NH1 946 858 OD1 72.45
193 NH1 946 903 O 3.05
194 NH2 948 852 O 0.55
195 NH2 949 849 OG 0.45
196 N 953 911 O 82.10
197 N 953 917 O 12.95
198 CD1 958 1171 OD1 2.75
199 CD1 958 1218 NE 0.15
200 CD1 958 1221 NH1 1.65
201 CD1 958 1224 NH2 0.85
202 CD2 960 911 O 11.60
203 CE1 962 1221 NH1 1.55
204 CE2 964 858 OD1 20.40
205 CE2 964 859 ND2 3.35
206 N 971 917 O 69.55
207 N 971 934 O 2.20
208 N 971 951 O 0.20
209 N 976 917 O 0.60
210 N 976 969 O 0.10
211 N 976 979 O 0.15
212 N 991 979 O 0.10
213 CD1 996 895 OE1 9.00
214 CD1 996 896 OE2 0.90
215 NE1 999 1070 NH1 0.05
216 CZ3 1006 1077 O 3.25
217 CZ3 1006 1099 N 0.15
218 CZ3 1006 1103 OG 0.25
219 CH2 1008 1103 OG 2.20
220 N 1012 989 O 7.70
221 N 1012 1015 OG1 0.05
222 OG1 1016 1057 OE1 50.65
223 OG1 1016 1058 OE2 50.05
224 N 1021 1015 OG1 0.05
225 N 1021 1058 OE2 0.05
226 N 1031 1015 OG1 1.45
227 N 1031 1019 O 0.45
228 N 1031 1020 N 0.55
229 N 1031 1058 OE2 0.15
230 N 1041 1037 OE2 5.60
231 N 1047 1036 OE1 10.75
232 N 1047 1037 OE2 74.10
233 N 1052 1036 OE1 64.40
234 N 1052 1039 O 0.40
235 N 1062 1039 O 98.30
236 N 1062 1045 O 0.05
237 NE 1068 998 NE1 0.15
238 NE 1068 1019 O 62.45
239 NE 1068 1029 O 2.50
240 NH1 1071 154 O 63.50
241 NH1 1072 998 NE1 0.05
242 NH2 1074 1019 O 13.85
243 NH2 1074 1029 O 0.30
244 NH2 1075 1019 O 2.15
245 NH2 1075 1029 O 0.05
246 N 1079 1045 O 95.70
247 N 1079 1050 O 1.50
248 N 1085 1050 O 92.40
249 N 1085 1060 O 0.65
250 N 1091 1060 O 96.45
251 N 1091 1077 O 0.55
252 N 1100 1077 O 90.60
253 N 1100 1083 O 4.50
254 OG 1104 1077 O 25.00
255 OG 1104 1083 O 1.90
256 OG 1104 1106 O 1.35
257 OG 1104 124 O 0.40
258 OG 1104 125 N 0.05
259 OG 1104 132 O 51.85
260 OG 1104 133 N 0.10
261 N 1108 1083 O 55.25
262 N 1108 1089 O 2.05
263 N 1108 1099 N 0.15
264 N 1108 1103 OG 0.10
265 N 1118 1089 O 68.60
266 N 1118 1098 O 1.10
267 NE 1124 974 O 0.10
268 NH1 1127 974 O 0.05
269 NH2 1131 974 O 1.50
270 N 1135 1098 O 99.20
271 N 1135 1106 O 0.25
272 N 1144 1106 O 89.30
273 N 1144 1116 O 1.85
274 CD1 1149 753 N 0.15
275 CE1 1153 741 OD2 0.10
276 CE1 1153 744 N 0.10
277 CE1 1153 752 O 0.15
278 CE1 1153 1352 OH 4.30
279 CZ 1157 740 OD1 0.25
280 CZ 1157 741 OD2 2.05
281 CZ 1157 1352 OH 0.05
282 N 1161 1116 O 85.05
283 N 1161 1133 O 1.65
284 N 1167 1133 O 79.95
285 N 1167 1142 O 2.35
286 ND2 1173 969 O 2.20
287 ND2 1174 969 O 1.70
288 ND2 1174 1176 O 0.10
289 N 1178 1142 O 97.85
290 N 1178 1159 O 0.40
291 N 1187 1159 O 98.95
292 N 1187 1165 O 0.15
293 CD1 1192 1244 OE1 0.65
294 CD1 1192 1245 OE2 0.30
295 NE1 1195 1244 OE1 21.30
296 NE1 1195 1245 OE2 20.80
297 CZ2 1200 1244 OE1 0.25
298 CZ2 1200 1245 OE2 0.05
299 CZ2 1200 1368 NH2 1.35
300 CZ3 1202 741 OD2 0.60
301 CZ3 1202 1352 OH 0.35
302 CH2 1204 1368 NH2 0.25
303 N 1208 1165 O 74.80
304 N 1208 1176 O 1.55
305 N 1213 1176 O 64.50
306 N 1213 1185 O 7.35
307 NE 1219 1171 OD1 20.65
308 NE 1219 1176 O 0.60
309 NH1 1222 951 O 0.10
310 NH2 1225 951 O 0.05
311 NH2 1225 969 O 0.05
312 NH2 1226 969 O 0.35
313 NH2 1226 1171 OD1 6.10
314 NH2 1226 1172 ND2 0.05
315 NH2 1226 4448 OH 2.60
316 N 1230 1185 O 85.65
317 N 1230 1206 O 4.55
318 N 1239 1206 O 93.95
319 N 1239 1211 O 1.45
320 N 1239 1229 N 0.10
321 N 1249 1237 O 1.00
322 N 1249 1244 OE1 0.20
323 N 1249 1245 OE2 4.45
324 N 1254 1237 O 33.00
325 N 1254 1247 O 1.50
326 N 1254 1248 N 0.30
327 N 1264 1252 O 0.25
328 N 1264 1259 OE1 6.30
329 N 1264 1260 OE2 0.05
330 N 1264 1269 OE1 1.50
331 N 1264 1270 OE2 1.10
332 N 1274 1259 OE1 84.10
333 N 1274 1260 OE2 16.90
334 NE 1280 1259 OE1 7.60
335 NE 1280 1260 OE2 2.45
336 NE 1280 1270 OE2 0.05
337 NE 1280 4377 O 0.10
338 NH1 1283 4339 OE1 0.10
339 NH1 1283 4340 OE2 1.10
340 NH1 1283 4351 O 0.40
341 NH1 1283 4360 O 0.30
342 NH1 1283 4377 O 0.05
343 NH1 1283 5240 OH 0.15
344 NH1 1284 4360 O 13.40
345 NH1 1284 4377 O 0.05
346 NH2 1286 4339 OE1 4.40
347 NH2 1286 4340 OE2 0.60
348 NH2 1286 4351 O 0.30
349 NH2 1286 4360 O 0.50
350 NH2 1286 5240 OH 0.50
351 NH2 1287 1259 OE1 0.55
352 NH2 1287 1260 OE2 0.20
353 NH2 1287 4339 OE1 10.05
354 NH2 1287 4340 OE2 0.15
355 NH2 1287 4351 O 0.30
356 NH2 1287 4360 O 0.30
357 NH2 1287 4377 O 0.10
358 N 1291 1260 OE2 93.00
359 N 1291 1262 O 0.40
360 N 1300 1262 O 71.45
361 N 1300 1272 O 0.55
362 N 1309 1272 O 92.15
363 N 1309 1289 O 1.10
364 CD1 1314 1379 OE1 0.55
365 CD1 1314 1380 OE2 0.15
366 NE1 1317 1379 OE1 11.00
367 NE1 1317 1380 OE2 8.75
368 CE3 1320 1289 O 1.55
369 CE3 1320 1329 N 0.05
370 CE3 1320 4377 O 0.45
371 CZ2 1322 1380 OE2 0.70
372 CZ3 1324 4377 O 3.85
373 N 1330 1289 O 98.50
374 N 1330 1298 O 0.30
375 N 1339 1298 O 86.90
376 N 1339 1307 O 1.70
377 CE1 1348 752 O 0.35
378 CE2 1350 741 OD2 2.25
379 OH 1353 741 OD2 99.95
380 N 1357 1307 O 92.55
381 N 1357 1328 O 0.70
382 NH2 1369 1244 OE1 0.05
383 N 1374 1328 O 94.95
384 N 1374 1337 O 0.05
385 N 1384 1328 O 0.35
386 N 1384 1337 O 42.50
387 N 1384 1355 O 0.65
388 N 1384 1373 N 5.85
389 N 1384 1391 N 0.15
390 N 1392 1337 O 85.80
391 N 1392 1355 O 0.10
392 N 1402 1355 O 94.45
393 NE 1408 741 OD2 0.65
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 1 GLY 4 PHE NA
2 2 1 GLY 5 PRO NA
3 3 1 GLY 6 SER NA
4 4 1 GLY 6 SER NA
5 5 1 GLY 7 ASP NA
6 6 1 GLY 7 ASP NA
7 7 1 GLY 7 ASP NA
8 8 1 GLY 8 ILE NA
9 9 1 GLY 9 ASP NA
10 10 1 GLY 9 ASP NA
11 11 32 GLY 27 GLU NA
12 12 32 GLY 28 TRP NA
13 13 32 GLY 29 LYSH NA
14 14 32 GLY 30 ARG NA
15 15 31 THR 27 GLU NA
16 16 31 THR 27 GLU NA
17 17 31 THR 27 GLU NA
18 18 31 THR 28 TRP NA
19 19 31 THR 31 THR NA
20 20 31 THR 32 GLY NA
21 21 31 THR 32 GLY NA
22 22 31 THR 32 GLY NA
23 23 31 THR 27 GLU NA
24 24 31 THR 28 TRP NA
25 25 31 THR 29 LYSH NA
26 26 30 ARG 23 GLU NA
27 27 30 ARG 23 GLU NA
28 28 30 ARG 26 ALA NA
29 29 30 ARG 27 GLU NA
30 30 30 ARG 27 GLU NA
31 31 30 ARG 27 GLU NA
32 32 30 ARG 29 LYSH NA
33 33 30 ARG 23 GLU NA
34 34 30 ARG 26 ALA NA
35 35 30 ARG 27 GLU NA
36 36 30 ARG 27 GLU NA
37 37 30 ARG 27 GLU NA
38 38 30 ARG 28 TRP NA
39 39 30 ARG 29 LYSH NA
40 40 30 ARG 26 ALA NA
41 41 30 ARG 27 GLU NA
42 42 30 ARG 27 GLU NA
43 43 30 ARG 27 GLU NA
44 44 30 ARG 29 LYSH NA
45 45 30 ARG 26 ALA NA
46 46 30 ARG 27 GLU NA
47 47 30 ARG 28 TRP NA
48 48 29 LYSH 25 LEU NA
49 49 29 LYSH 25 LEU NA
50 50 29 LYSH 26 ALA NA
51 51 28 TRP 5 PRO NA
52 52 28 TRP 6 SER NA
53 53 28 TRP 7 ASP NA
54 54 28 TRP 27 GLU NA
55 55 28 TRP 24 LEU NA
56 56 28 TRP 25 LEU NA
57 57 27 GLU 23 GLU NA
58 58 27 GLU 24 LEU NA
59 59 27 GLU 30 ARG NA
60 60 26 ALA 22 LYSH NA
61 61 26 ALA 23 GLU NA
62 62 25 LEU 21 GLN NA
63 63 25 LEU 22 LYSH NA
64 64 24 LEU 20 VAL NA
65 65 24 LEU 21 GLN NA
66 66 23 GLU 19 ALA NA
67 67 23 GLU 20 VAL NA
68 68 22 LYSH 18 GLU NA
69 69 22 LYSH 18 GLU NA
70 70 22 LYSH 18 GLU NA
71 71 22 LYSH 18 GLU NA
72 72 22 LYSH 19 ALA NA
73 73 21 GLN 13 PHE NA
74 74 21 GLN 14 TYR NA
75 75 21 GLN 16 LEU NA
76 76 21 GLN 17 PRO NA
77 77 21 GLN 18 GLU NA
78 78 21 GLN 18 GLU NA
79 79 21 GLN 17 PRO NA
80 80 21 GLN 18 GLU NA
81 81 20 VAL 17 PRO NA
82 82 18 GLU 18 GLU NA
83 83 18 GLU 18 GLU NA
84 84 16 LEU 12 VAL NA
85 85 16 LEU 13 PHE NA
86 86 16 LEU 14 TYR NA
87 87 16 LEU 21 GLN NA
88 88 15 GLU 11 GLN NA
89 89 15 GLU 12 VAL NA
90 90 15 GLU 13 PHE NA
91 91 14 TYR 10 PRO NA
92 92 14 TYR 11 GLN NA
93 93 13 PHE 9 ASP NA
94 94 13 PHE 10 PRO NA
95 95 12 VAL 9 ASP NA
96 96 12 VAL 9 ASP NA
97 97 12 VAL 9 ASP NA
98 98 11 GLN 9 ASP NA
99 99 11 GLN 9 ASP NA
100 100 11 GLN 11 GLN NA
101 101 11 GLN 15 GLU NA
102 102 11 GLN 15 GLU NA
103 103 11 GLN 9 ASP NA
104 104 11 GLN 9 ASP NA
105 105 9 ASP 7 ASP NA
106 106 9 ASP 9 ASP NA
107 107 9 ASP 9 ASP NA
108 108 8 ILE 4 PHE NA
109 109 8 ILE 5 PRO NA
110 110 8 ILE 6 SER NA
111 111 8 ILE 7 ASP NA
112 112 8 ILE 7 ASP NA
113 113 7 ASP 4 PHE NA
114 114 7 ASP 5 PRO NA
115 115 7 ASP 7 ASP NA
116 116 7 ASP 7 ASP NA
117 117 6 SER 6 SER NA
118 118 6 SER 7 ASP NA
119 119 6 SER 7 ASP NA
120 120 6 SER 7 ASP NA
121 121 6 SER 28 TRP NA
122 122 6 SER 32 GLY NA
123 123 6 SER 32 GLY NA
124 124 6 SER 32 GLY NA
125 125 6 SER 4 PHE NA
126 126 6 SER 28 TRP NA
127 127 6 SER 32 GLY NA
128 128 6 SER 32 GLY NA
129 129 4 PHE 1 GLY NA
130 130 4 PHE 2 HISA NA
131 131 4 PHE 8 ILE NA
132 132 3 MET 1 GLY NA
133 133 2 HISA 1 GLY NA
134 134 2 HISA 2 HISA NA
135 135 2 HISA 9 ASP NA
136 136 2 HISA 9 ASP NA
137 137 2 HISA 7 ASP NA
138 138 2 HISA 8 ILE NA
139 139 2 HISA 9 ASP NA
140 140 2 HISA 9 ASP NA
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N NA NA O 8.04
2 N NA NA O 1.50
3 N NA NA OG 0.60
4 N NA NA O 4.70
5 N NA NA OD1 4.55
6 N NA NA OD2 1.85
7 N NA NA O 1.70
8 N NA NA O 9.94
9 N NA NA OD1 1.70
10 N NA NA OD2 1.00
11 N NA NA O 1.10
12 N NA NA O 0.35
13 N NA NA O 0.10
14 N NA NA O 0.90
15 OG1 NA NA OE1 19.18
16 OG1 NA NA OE2 14.89
17 OG1 NA NA O 0.20
18 OG1 NA NA O 0.45
19 OG1 NA NA O 0.10
20 OG1 NA NA N 7.49
21 OG1 NA NA O1 0.15
22 OG1 NA NA O2 0.15
23 N NA NA O 46.40
24 N NA NA O 1.15
25 N NA NA O 1.60
26 NH2 NA NA OE1 1.95
27 NH2 NA NA OE2 0.60
28 NH2 NA NA O 0.05
29 NH2 NA NA OE1 10.19
30 NH2 NA NA OE2 15.53
31 NH2 NA NA O 0.95
32 NH2 NA NA O 0.10
33 NH1 NA NA OE1 0.15
34 NH1 NA NA O 1.85
35 NH1 NA NA OE1 2.25
36 NH1 NA NA OE2 2.05
37 NH1 NA NA O 3.45
38 NH1 NA NA O 0.40
39 NH1 NA NA O 0.45
40 NE NA NA O 0.20
41 NE NA NA OE1 12.24
42 NE NA NA OE2 10.29
43 NE NA NA O 0.05
44 NE NA NA O 0.55
45 N NA NA O 18.93
46 N NA NA O 38.36
47 N NA NA O 1.50
48 NZ NA NA O 0.05
49 N NA NA O 69.83
50 N NA NA O 7.09
51 NE1 NA NA O 0.75
52 NE1 NA NA O 0.10
53 NE1 NA NA OD2 0.05
54 NE1 NA NA OE1 0.05
55 N NA NA O 94.96
56 N NA NA O 0.50
57 N NA NA O 84.12
58 N NA NA O 5.19
59 N NA NA NH2 0.05
60 N NA NA O 85.91
61 N NA NA O 1.95
62 N NA NA O 90.91
63 N NA NA O 1.15
64 N NA NA O 90.86
65 N NA NA O 1.95
66 N NA NA O 76.02
67 N NA NA O 3.30
68 NZ NA NA OE1 1.55
69 NZ NA NA OE2 1.75
70 NZ NA NA O 0.20
71 N NA NA O 92.81
72 N NA NA O 2.10
73 NE2 NA NA O 50.55
74 NE2 NA NA O 0.30
75 NE2 NA NA O 24.13
76 NE2 NA NA O 0.05
77 NE2 NA NA OE1 0.20
78 NE2 NA NA OE2 0.05
79 N NA NA O 92.86
80 N NA NA O 1.05
81 N NA NA O 16.78
82 N NA NA OE1 24.48
83 N NA NA OE2 19.98
84 N NA NA O 48.25
85 N NA NA O 30.52
86 N NA NA O 0.70
87 N NA NA OE1 0.05
88 N NA NA O 80.62
89 N NA NA O 8.04
90 N NA NA O 0.10
91 N NA NA O 92.36
92 N NA NA O 1.65
93 N NA NA O 84.77
94 N NA NA O 3.00
95 N NA NA OD1 9.14
96 N NA NA OD2 22.28
97 N NA NA O 6.59
98 NE2 NA NA OD1 1.10
99 NE2 NA NA OD2 3.30
100 NE2 NA NA O 1.20
101 NE2 NA NA OE1 15.88
102 NE2 NA NA OE2 16.83
103 N NA NA OD1 12.64
104 N NA NA OD2 15.68
105 N NA NA O 0.55
106 N NA NA OD1 0.35
107 N NA NA OD2 2.45
108 N NA NA O 12.04
109 N NA NA O 28.92
110 N NA NA O 23.88
111 N NA NA OD1 1.20
112 N NA NA OD2 0.50
113 N NA NA O 0.15
114 N NA NA O 0.40
115 N NA NA OD1 1.10
116 N NA NA OD2 4.55
117 OG NA NA O 0.05
118 OG NA NA N 2.05
119 OG NA NA OD1 0.10
120 OG NA NA OD2 1.25
121 OG NA NA NE1 3.35
122 OG NA NA N 0.10
123 OG NA NA O1 18.23
124 OG NA NA O2 20.43
125 N NA NA O 0.05
126 N NA NA NE1 0.15
127 N NA NA O1 3.05
128 N NA NA O2 10.79
129 N NA NA O 9.34
130 N NA NA O 64.69
131 N NA NA O 3.60
132 N NA NA O 0.05
133 ND1 NA NA O 1.30
134 ND1 NA NA O 0.85
135 ND1 NA NA OD1 8.04
136 ND1 NA NA OD2 0.45
137 N NA NA O 0.10
138 N NA NA O 1.95
139 N NA NA OD1 23.83
140 N NA NA OD2 6.14
Warning messages:
1: NAs introduced by coercion
2: NAs introduced by coercion
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 12 THR 19 ILE NA
2 2 13 GLU 2 VAL NA
3 3 4 ILE 11 TYR NA
4 4 14 VAL 17 LYS NA
5 5 18 LYS 13 GLU NA
6 6 19 ILE 12 THR NA
7 7 21 GLN 10 THR NA
8 8 11 TYR 4 ILE NA
9 9 17 LYS 13 GLU NA
10 10 21 GLN 12 THR NA
11 11 2 VAL 13 GLU NA
12 12 6 SER 9 LYS NA
13 13 18 LYS 13 GLU NA
14 14 9 LYS 6 SER NA
15 15 11 TYR 9 LYS NA
16 16 18 LYS 15 PRO NA
17 17 18 LYS 13 GLU NA
18 18 17 LYS 14 VAL NA
19 19 16 GLY 13 GLU NA
20 20 6 SER 13 GLU NA
21 21 21 GLN 5 THR NA
22 22 9 LYS 6 SER NA
23 23 13 GLU 3 PHE NA
24 24 9 LYS 13 GLU NA
25 25 3 PHE 13 GLU NA
26 26 6 SER 11 TYR NA
27 27 18 LYS 13 GLU NA
28 28 17 LYS 15 PRO NA
29 29 17 LYS 14 VAL NA
30 30 18 LYS 6 SER NA
31 31 9 LYS 7 PRO NA
32 32 21 GLN 19 ILE NA
33 33 18 LYS 13 GLU NA
34 34 17 LYS 15 PRO NA
35 35 18 LYS 16 GLY NA
36 36 4 ILE 2 VAL NA
37 37 8 GLY 5 THR NA
38 38 9 LYS 7 PRO NA
39 39 9 LYS 11 TYR NA
40 40 5 THR 5 THR NA
41 41 22 NHE 20 LEU NA
42 42 9 LYS 7 PRO NA
43 43 3 PHE 1 ACE NA
44 44 5 THR 10 THR NA
45 45 9 LYS 11 TYR NA
46 46 10 THR 5 THR NA
47 47 9 LYS 11 TYR NA
48 48 17 LYS 14 VAL NA
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N NA NA O 69
2 N NA NA O 59
3 N NA NA O 53
4 N NA NA O 53
5 NZ NA NA OE2 51
6 N NA NA O 49
7 N NA NA O 43
8 N NA NA O 42
9 N NA NA OE1 30
10 NE2 NA NA OG1 29
11 N NA NA O 27
12 N NA NA O 26
13 NZ NA NA OE1 17
14 N NA NA O 17
15 N NA NA O 16
16 NZ NA NA O 15
17 NZ NA NA OE1 13
18 NZ NA NA O 11
19 N NA NA OE1 10
20 OG NA NA OE2 9
21 NE2 NA NA OG1 9
22 NZ NA NA O 8
23 N NA NA O 8
24 NZ NA NA OE2 7
25 N NA NA O 7
26 N NA NA O 6
27 NZ NA NA OE2 5
28 NZ NA NA O 4
29 NZ NA NA O 4
30 NZ NA NA OG 4
31 N NA NA O 4
32 NE2 NA NA O 3
33 NZ NA NA OE2 2
34 NZ NA NA O 2
35 NZ NA NA O 2
36 N NA NA O 2
37 N NA NA O 2
38 NZ NA NA O 1
39 NZ NA NA OH 1
40 OG1 NA NA O 1
41 N NA NA O 1
42 NZ NA NA O 1
43 N NA NA O 1
44 OG1 NA NA OG1 1
45 NZ NA NA OH 1
46 OG1 NA NA OG1 1
47 NZ NA NA OH 1
48 NZ NA NA O 1
hbondID resDonor resDonorName resAcceptor resAcceptorName atomDonor
1 1 14 VAL 17 LYS NA
2 2 13 GLU 3 PHE NA
3 3 19 GLU 6 PHE NA
4 4 13 GLU 4 LYS NA
5 5 21 GLU 18 LYS NA
6 6 12 ASP 9 ARG NA
7 7 1 GLU 2 LYS NA
8 8 4 LYS 11 PRO NA
9 9 10 PRO 17 ARG NA
atomDonorName atomH atomAcceptor atomAcceptorName percentage
1 N NA NA O 53
2 N NA NA O 8
3 N NA NA O 50
4 N NA NA O 10
5 N NA NA O 60
6 N NA NA O 50
7 N NA NA O 60
8 N NA NA O 40
9 N NA NA O 50
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.