Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite-1.1/data/Amber/amber96-docking.ini @ 6:decca54699e3
Uploaded Version 1.1
author | marcel |
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date | Thu, 12 Jan 2012 11:07:03 -0500 |
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5:e30a41af9d2b | 6:decca54699e3 |
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1 ; This file contains parameter needed for nonbonded ScoringComponents. | |
2 ; The parameters were converted from parm96.dat using amber2ini and all sections for bonded parameters were removed since are not needed for docking. | |
3 ; Furthermore, lennard-jones and AtomType parameters for some metal ions were obtained from the sources indicated in the comment column and added to this file. | |
4 | |
5 [Options] | |
6 key:0 | |
7 @SCEE=1.2 | |
8 ; please check the settings for SCEE! AMBER91/89a requires a value of 2.0 here! | |
9 | |
10 | |
11 | |
12 | |
13 [HydrophilicTypes] | |
14 ; ignored | |
15 ; | |
16 C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2 | |
17 | |
18 | |
19 [HydrogenBonds] | |
20 ver:version key:I key:J value:A value:B | |
21 @unit_A=kcal/mol*A^12 | |
22 @unit_B=kcal/mol*A^10 | |
23 ; | |
24 ; | |
25 ; Rev I J A B | |
26 ; --- --- --- ---------- ---------- | |
27 1.0 HW OW 0.0000 0.0000 | |
28 | |
29 | |
30 [AtomTypes] | |
31 value:ver key:type value:mass value:comment | |
32 @unit=g/mol | |
33 ; | |
34 ; | |
35 ; Rev Type mass comment | |
36 ; --- ---- ---------- ---------------------------------- | |
37 1.0 BR 79.90000 "bromine" | |
38 1.0 C 12.01000 "sp2 C carbonyl group " | |
39 1.0 F 19.00000 "fluorine" | |
40 1.0 I 126.90000 "iodine" | |
41 1.0 H 1.00800 "H bonded to nitrogen atoms" | |
42 1.0 IM 35.45000 "assumed to be Cl-" | |
43 1.0 IP 22.99000 "assumed to be Na+" | |
44 1.0 IB 131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)" | |
45 1.0 N 14.01000 "sp2 nitrogen in amide groups" | |
46 1.0 O 16.00000 "carbonyl group oxygen" | |
47 1.0 P 30.97000 "phosphate" | |
48 1.0 S 32.06000 "sulphur in disulfide linkage" | |
49 1.0 Cu 63.55000 "copper" | |
50 1.0 Fe 55.00000 "iron" | |
51 1.0 Li 6.94000 "lithium" | |
52 1.0 K 39.10000 "potassium" | |
53 1.0 Rb 85.47000 "rubidium" | |
54 1.0 Cs 132.91000 "cesium" | |
55 ant Cl 35.450 "same as cl" | |
56 2.0 Ca 40.08000 "calcium" | |
57 1.0 Mg 24.30500 "magnesium" | |
58 ant Zn 65.4 "Zn2+, taken from parm99.dat (antechamber)" | |
59 | |
60 | |
61 [LennardJones] | |
62 ver:version key:I value:R value:epsilon | |
63 @unit_R=Angstrom | |
64 @unit_epsilon=kcal/mol | |
65 @format=RE | |
66 ; | |
67 ; | |
68 ; Rev I R epsilon comment | |
69 ; --- --- ---------- ---------- ------------------------- | |
70 1.0 Ca 1.600000 0.100000 " calcium from parm91.dat" | |
71 1.0 H 0.600000 0.015700 " !Ferguson base pair geom." | |
72 1.0 O 1.661200 0.210000 " OPLS" | |
73 1.0 C 1.908000 0.086000 " OPLS" | |
74 1.0 N 1.824000 0.170000 " OPLS" | |
75 1.0 S 2.000000 0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's" | |
76 1.0 P 2.100000 0.200000 " JCC,7,(1986),230;" | |
77 1.0 IM 2.470000 0.100000 " Cl- Smith & Dang, JCP 1994,100:5,3757" | |
78 1.0 IB 5.000000 0.100000 " solvated ion for vacuum approximation" | |
79 1.0 Li 1.137000 0.018300 " Li+ Aqvist JPC 1990,94,8021. (adapted)" | |
80 1.0 IP 1.868000 0.002770 " Na+ Aqvist JPC 1990,94,8021. (adapted)" | |
81 1.0 K 2.658000 0.000328 " K+ Aqvist JPC 1990,94,8021. (adapted)" | |
82 1.0 Rb 2.956000 0.000170 " Rb+ Aqvist JPC 1990,94,8021. (adapted)" | |
83 1.0 Cs 3.395000 0.000081 " Cs+ Aqvist JPC 1990,94,8021. (adapted)" | |
84 1.0 I 2.350000 0.400000 " JCC,7,(1986),230;" | |
85 1.0 F 1.750000 0.061000 " Gough et al. JCC 13,(1992),963." | |
86 ant Cl 2.47 0.1 " Cl- Smith & Dang, JCP 1994,100:5,3757, taken from parm99.dat (antechamber)" | |
87 ant Zn 1.10 0.0125 " Zn2+, Merz,PAK, JACS,113,8262,(1991), taken from parm99.dat (antechamber)" | |
88 ant Mg 0.7926 0.8947 " Mg2+ Aqvist JPC 1990,94,8021.(adapted), taken from parm99.dat (antechamber)" | |
89 ; ant Cl 1.9480 0.2650 "same as cl" | |
90 ; 1.0 Mg 1.170000 0.100000 " magnesium from parm91.dat" | |
91 | |
92 | |
93 [ResidueImproperTorsions] | |
94 key:name | |
95 ; | |
96 ; | |
97 ; res:atom | |
98 ; ------------- | |
99 ALA:N | |
100 ALA:C | |
101 GLY:N | |
102 GLY:C | |
103 SER:N | |
104 SER:C | |
105 THR:N | |
106 THR:C | |
107 LEU:N | |
108 LEU:C | |
109 ILE:N | |
110 ILE:C | |
111 VAL:N | |
112 VAL:C | |
113 ASN:N | |
114 ASN:C | |
115 ASN:CG | |
116 ASN:ND2 | |
117 GLN:N | |
118 GLN:C | |
119 GLN:CD | |
120 GLN:NE2 | |
121 ARG:N | |
122 ARG:C | |
123 ARG:CZ | |
124 ARG:NE | |
125 ARG:NH1 | |
126 ARG:NH2 | |
127 HIS:N | |
128 HIS:C | |
129 HIS:ND1 | |
130 HIS:CD2 | |
131 HIS:CE1 | |
132 HIS:CG | |
133 HIS:N | |
134 HIS:C | |
135 HIS:NE2 | |
136 HIS:CD2 | |
137 HIS:CE1 | |
138 HIS:CG | |
139 HIS:N | |
140 HIS:C | |
141 HIS:ND1 | |
142 HIS:NE2 | |
143 HIS:CD2 | |
144 HIS:CE1 | |
145 HIS:CG | |
146 TRP:N | |
147 TRP:C | |
148 TRP:NE1 | |
149 TRP:CZ2 | |
150 TRP:CH2 | |
151 TRP:CZ3 | |
152 TRP:CE3 | |
153 TRP:CD1 | |
154 TRP:CG | |
155 PHE:N | |
156 PHE:C | |
157 PHE:CD2 | |
158 PHE:CE2 | |
159 PHE:CZ | |
160 PHE:CE1 | |
161 PHE:CD1 | |
162 PHE:CG | |
163 TYR:N | |
164 TYR:C | |
165 TYR:CD2 | |
166 TYR:CE2 | |
167 TYR:CE1 | |
168 TYR:CD1 | |
169 TYR:CG | |
170 TYR:CZ | |
171 GLU:N | |
172 GLU:C | |
173 GLU:CD | |
174 ASP:N | |
175 ASP:C | |
176 ASP:CG | |
177 LYS:N | |
178 LYS:C | |
179 LYN:N | |
180 LYN:C | |
181 PRO:C | |
182 PRO:N | |
183 CYS:N | |
184 CYS:C | |
185 CYM:N | |
186 CYM:C | |
187 CYS-S:N | |
188 CYS-S:C | |
189 MET:N | |
190 MET:C | |
191 ACE:C | |
192 NME:N | |
193 ASH:N | |
194 ASH:C | |
195 ASH:CG | |
196 GLH:N | |
197 GLH:C | |
198 GLH:CD | |
199 ALA-N:C | |
200 GLY-N:C | |
201 SER-N:C | |
202 THR-N:C | |
203 LEU-N:C | |
204 ILE-N:C | |
205 VAL-N:C | |
206 ASN-N:C | |
207 ASN-N:CG | |
208 ASN-N:ND2 | |
209 GLN-N:C | |
210 GLN-N:CD | |
211 GLN-N:NE2 | |
212 ARG-N:C | |
213 ARG-N:CZ | |
214 ARG-N:NE | |
215 ARG-N:NH1 | |
216 ARG-N:NH2 | |
217 HIS-N:C | |
218 HIS-N:ND1 | |
219 HIS-N:CD2 | |
220 HIS-N:CE1 | |
221 HIS-N:CG | |
222 HIS-N:C | |
223 HIS-N:NE2 | |
224 HIS-N:CD2 | |
225 HIS-N:CE1 | |
226 HIS-N:CG | |
227 HIS-N:C | |
228 HIS-N:ND1 | |
229 HIS-N:NE2 | |
230 HIS-N:CD2 | |
231 HIS-N:CE1 | |
232 HIS-N:CG | |
233 TRP-N:C | |
234 TRP-N:NE1 | |
235 TRP-N:CZ2 | |
236 TRP-N:CH2 | |
237 TRP-N:CZ3 | |
238 TRP-N:CE3 | |
239 TRP-N:CD1 | |
240 TRP-N:CG | |
241 PHE-N:C | |
242 PHE-N:CD2 | |
243 PHE-N:CE2 | |
244 PHE-N:CZ | |
245 PHE-N:CE1 | |
246 PHE-N:CD1 | |
247 PHE-N:CG | |
248 TYR-N:C | |
249 TYR-N:CD2 | |
250 TYR-N:CE2 | |
251 TYR-N:CE1 | |
252 TYR-N:CD1 | |
253 TYR-N:CG | |
254 TYR-N:CZ | |
255 GLU-N:C | |
256 GLU-N:CD | |
257 ASP-N:C | |
258 ASP-N:CG | |
259 LYS-N:C | |
260 PRO-N:C | |
261 CYS-N:C | |
262 CYS-NS:C | |
263 MET-N:C | |
264 ALA-C:N | |
265 ALA-C:C | |
266 GLY-C:N | |
267 GLY-C:C | |
268 SER-C:N | |
269 SER-C:C | |
270 THR-C:N | |
271 THR-C:C | |
272 LEU-C:N | |
273 LEU-C:C | |
274 ILE-C:N | |
275 ILE-C:C | |
276 VAL-C:N | |
277 VAL-C:C | |
278 ASN-C:N | |
279 ASN-C:C | |
280 ASN-C:CG | |
281 ASN-C:ND2 | |
282 GLN-C:N | |
283 GLN-C:C | |
284 GLN-C:CD | |
285 GLN-C:NE2 | |
286 ARG-C:N | |
287 ARG-C:C | |
288 ARG-C:CZ | |
289 ARG-C:NE | |
290 ARG-C:NH1 | |
291 ARG-C:NH2 | |
292 HIS-C:N | |
293 HIS-C:C | |
294 HIS-C:ND1 | |
295 HIS-C:CD2 | |
296 HIS-C:CE1 | |
297 HIS-C:CG | |
298 HIS-C:N | |
299 HIS-C:C | |
300 HIS-C:NE2 | |
301 HIS-C:CD2 | |
302 HIS-C:CE1 | |
303 HIS-C:CG | |
304 HIS-C:N | |
305 HIS-C:C | |
306 HIS-C:ND1 | |
307 HIS-C:NE2 | |
308 HIS-C:CD2 | |
309 HIS-C:CE1 | |
310 HIS-C:CG | |
311 TRP-C:N | |
312 TRP-C:C | |
313 TRP-C:NE1 | |
314 TRP-C:CZ2 | |
315 TRP-C:CH2 | |
316 TRP-C:CZ3 | |
317 TRP-C:CE3 | |
318 TRP-C:CD1 | |
319 TRP-C:CG | |
320 PHE-C:N | |
321 PHE-C:C | |
322 PHE-C:CD2 | |
323 PHE-C:CE2 | |
324 PHE-C:CZ | |
325 PHE-C:CE1 | |
326 PHE-C:CD1 | |
327 PHE-C:CG | |
328 TYR-C:N | |
329 TYR-C:C | |
330 TYR-C:CD2 | |
331 TYR-C:CE2 | |
332 TYR-C:CE1 | |
333 TYR-C:CD1 | |
334 TYR-C:CG | |
335 TYR-C:CZ | |
336 GLU-C:N | |
337 GLU-C:C | |
338 GLU-C:CD | |
339 ASP-C:N | |
340 ASP-C:C | |
341 ASP-C:CG | |
342 LYS-C:N | |
343 LYS-C:C | |
344 PRO-C:C | |
345 PRO-C:N | |
346 CYS-C:N | |
347 CYS-C:C | |
348 CYS-CS:N | |
349 CYS-CS:C | |
350 MET-C:N | |
351 MET-C:C | |
352 | |
353 [ChargesAndTypeNames] | |
354 ver:version key:name value:q value:type | |
355 @unit_q=e0 | |
356 1.0 ALA:N -0.41570 N | |
357 1.0 ALA:H 0.27190 H | |
358 1.0 ALA:CA 0.03370 CT | |
359 1.0 ALA:HA 0.08230 H1 | |
360 1.0 ALA:CB -0.18250 CT | |
361 1.0 ALA:1HB 0.06030 HC | |
362 1.0 ALA:2HB 0.06030 HC | |
363 1.0 ALA:3HB 0.06030 HC | |
364 1.0 ALA:C 0.59730 C | |
365 1.0 ALA:O -0.56790 O | |
366 1.0 GLY:N -0.41570 N | |
367 1.0 GLY:H 0.27190 H | |
368 1.0 GLY:CA -0.02520 CT | |
369 1.0 GLY:1HA 0.06980 H1 | |
370 1.0 GLY:2HA 0.06980 H1 | |
371 1.0 GLY:C 0.59730 C | |
372 1.0 GLY:O -0.56790 O | |
373 1.0 SER:N -0.41570 N | |
374 1.0 SER:H 0.27190 H | |
375 1.0 SER:CA -0.02490 CT | |
376 1.0 SER:HA 0.08430 H1 | |
377 1.0 SER:CB 0.21170 CT | |
378 1.0 SER:1HB 0.03520 H1 | |
379 1.0 SER:2HB 0.03520 H1 | |
380 1.0 SER:OG -0.65460 OH | |
381 1.0 SER:HG 0.42750 HO | |
382 1.0 SER:C 0.59730 C | |
383 1.0 SER:O -0.56790 O | |
384 1.0 THR:N -0.41570 N | |
385 1.0 THR:H 0.27190 H | |
386 1.0 THR:CA -0.03890 CT | |
387 1.0 THR:HA 0.10070 H1 | |
388 1.0 THR:CB 0.36540 CT | |
389 1.0 THR:HB 0.00430 H1 | |
390 1.0 THR:CG2 -0.24380 CT | |
391 1.0 THR:1HG2 0.06420 HC | |
392 1.0 THR:2HG2 0.06420 HC | |
393 1.0 THR:3HG2 0.06420 HC | |
394 1.0 THR:OG1 -0.67610 OH | |
395 1.0 THR:HG1 0.41020 HO | |
396 1.0 THR:C 0.59730 C | |
397 1.0 THR:O -0.56790 O | |
398 1.0 LEU:N -0.41570 N | |
399 1.0 LEU:H 0.27190 H | |
400 1.0 LEU:CA -0.05180 CT | |
401 1.0 LEU:HA 0.09220 H1 | |
402 1.0 LEU:CB -0.11020 CT | |
403 1.0 LEU:1HB 0.04570 HC | |
404 1.0 LEU:2HB 0.04570 HC | |
405 1.0 LEU:CG 0.35310 CT | |
406 1.0 LEU:HG -0.03610 HC | |
407 1.0 LEU:CD1 -0.41210 CT | |
408 1.0 LEU:1HD1 0.10000 HC | |
409 1.0 LEU:2HD1 0.10000 HC | |
410 1.0 LEU:3HD1 0.10000 HC | |
411 1.0 LEU:CD2 -0.41210 CT | |
412 1.0 LEU:1HD2 0.10000 HC | |
413 1.0 LEU:2HD2 0.10000 HC | |
414 1.0 LEU:3HD2 0.10000 HC | |
415 1.0 LEU:C 0.59730 C | |
416 1.0 LEU:O -0.56790 O | |
417 1.0 ILE:N -0.41570 N | |
418 1.0 ILE:H 0.27190 H | |
419 1.0 ILE:CA -0.05970 CT | |
420 1.0 ILE:HA 0.08690 H1 | |
421 1.0 ILE:CB 0.13030 CT | |
422 1.0 ILE:HB 0.01870 HC | |
423 1.0 ILE:CG2 -0.32040 CT | |
424 1.0 ILE:1HG2 0.08820 HC | |
425 1.0 ILE:2HG2 0.08820 HC | |
426 1.0 ILE:3HG2 0.08820 HC | |
427 1.0 ILE:CG1 -0.04300 CT | |
428 1.0 ILE:1HG1 0.02360 HC | |
429 1.0 ILE:2HG1 0.02360 HC | |
430 1.0 ILE:CD1 -0.06600 CT | |
431 1.0 ILE:1HD1 0.01860 HC | |
432 1.0 ILE:2HD1 0.01860 HC | |
433 1.0 ILE:3HD1 0.01860 HC | |
434 1.0 ILE:C 0.59730 C | |
435 1.0 ILE:O -0.56790 O | |
436 1.0 VAL:N -0.41570 N | |
437 1.0 VAL:H 0.27190 H | |
438 1.0 VAL:CA -0.08750 CT | |
439 1.0 VAL:HA 0.09690 H1 | |
440 1.0 VAL:CB 0.29850 CT | |
441 1.0 VAL:HB -0.02970 HC | |
442 1.0 VAL:CG1 -0.31920 CT | |
443 1.0 VAL:1HG1 0.07910 HC | |
444 1.0 VAL:2HG1 0.07910 HC | |
445 1.0 VAL:3HG1 0.07910 HC | |
446 1.0 VAL:CG2 -0.31920 CT | |
447 1.0 VAL:1HG2 0.07910 HC | |
448 1.0 VAL:2HG2 0.07910 HC | |
449 1.0 VAL:3HG2 0.07910 HC | |
450 1.0 VAL:C 0.59730 C | |
451 1.0 VAL:O -0.56790 O | |
452 1.0 ASN:N -0.41570 N | |
453 1.0 ASN:H 0.27190 H | |
454 1.0 ASN:CA 0.01430 CT | |
455 1.0 ASN:HA 0.10480 H1 | |
456 1.0 ASN:CB -0.20410 CT | |
457 1.0 ASN:1HB 0.07970 HC | |
458 1.0 ASN:2HB 0.07970 HC | |
459 1.0 ASN:CG 0.71300 C | |
460 1.0 ASN:OD1 -0.59310 O | |
461 1.0 ASN:ND2 -0.91910 N | |
462 1.0 ASN:1HD2 0.41960 H | |
463 1.0 ASN:2HD2 0.41960 H | |
464 1.0 ASN:C 0.59730 C | |
465 1.0 ASN:O -0.56790 O | |
466 1.0 GLN:N -0.41570 N | |
467 1.0 GLN:H 0.27190 H | |
468 1.0 GLN:CA -0.00310 CT | |
469 1.0 GLN:HA 0.08500 H1 | |
470 1.0 GLN:CB -0.00360 CT | |
471 1.0 GLN:1HB 0.01710 HC | |
472 1.0 GLN:2HB 0.01710 HC | |
473 1.0 GLN:CG -0.06450 CT | |
474 1.0 GLN:1HG 0.03520 HC | |
475 1.0 GLN:2HG 0.03520 HC | |
476 1.0 GLN:CD 0.69510 C | |
477 1.0 GLN:OE1 -0.60860 O | |
478 1.0 GLN:NE2 -0.94070 N | |
479 1.0 GLN:1HE2 0.42510 H | |
480 1.0 GLN:2HE2 0.42510 H | |
481 1.0 GLN:C 0.59730 C | |
482 1.0 GLN:O -0.56790 O | |
483 1.0 ARG:N -0.34790 N | |
484 1.0 ARG:H 0.27470 H | |
485 1.0 ARG:CA -0.26370 CT | |
486 1.0 ARG:HA 0.15600 H1 | |
487 1.0 ARG:CB -0.00070 CT | |
488 1.0 ARG:1HB 0.03270 HC | |
489 1.0 ARG:2HB 0.03270 HC | |
490 1.0 ARG:CG 0.03900 CT | |
491 1.0 ARG:1HG 0.02850 HC | |
492 1.0 ARG:2HG 0.02850 HC | |
493 1.0 ARG:CD 0.04860 CT | |
494 1.0 ARG:1HD 0.06870 H1 | |
495 1.0 ARG:2HD 0.06870 H1 | |
496 1.0 ARG:NE -0.52950 N2 | |
497 1.0 ARG:HE 0.34560 H | |
498 1.0 ARG:CZ 0.80760 CA | |
499 1.0 ARG:NH1 -0.86270 N2 | |
500 1.0 ARG:1HH1 0.44780 H | |
501 1.0 ARG:2HH1 0.44780 H | |
502 1.0 ARG:NH2 -0.86270 N2 | |
503 1.0 ARG:1HH2 0.44780 H | |
504 1.0 ARG:2HH2 0.44780 H | |
505 1.0 ARG:C 0.73410 C | |
506 1.0 ARG:O -0.58940 O | |
507 1.0 HIS:N -0.34790 N | |
508 1.0 HIS:H 0.27470 H | |
509 1.0 HIS:CA -0.13540 CT | |
510 1.0 HIS:HA 0.12120 H1 | |
511 1.0 HIS:CB -0.04140 CT | |
512 1.0 HIS:1HB 0.08100 HC | |
513 1.0 HIS:2HB 0.08100 HC | |
514 1.0 HIS:CG -0.00120 CC | |
515 1.0 HIS:ND1 -0.15130 NA | |
516 1.0 HIS:HD1 0.38660 H | |
517 1.0 HIS:CE1 -0.01700 CR | |
518 1.0 HIS:HE1 0.26810 H5 | |
519 1.0 HIS:NE2 -0.17180 NA | |
520 1.0 HIS:CD2 -0.11410 CW | |
521 1.0 HIS:HD2 0.23170 H4 | |
522 1.0 HIS:C 0.73410 C | |
523 1.0 HIS:O -0.58940 O | |
524 1.0 HIS:N -0.34790 N | |
525 1.0 HIS:H 0.27470 H | |
526 1.0 HIS:CA -0.13540 CT | |
527 1.0 HIS:HA 0.12120 H1 | |
528 1.0 HIS:CB -0.04140 CT | |
529 1.0 HIS:1HB 0.08100 HC | |
530 1.0 HIS:2HB 0.08100 HC | |
531 1.0 HIS:CG -0.00120 CC | |
532 1.0 HIS:ND1 -0.15130 NA | |
533 1.0 HIS:CE1 -0.01700 CR | |
534 1.0 HIS:HE1 0.26810 H5 | |
535 1.0 HIS:NE2 -0.17180 NA | |
536 1.0 HIS:HE2 0.39110 H | |
537 1.0 HIS:CD2 -0.11410 CW | |
538 1.0 HIS:HD2 0.23170 H4 | |
539 1.0 HIS:C 0.73410 C | |
540 1.0 HIS:O -0.58940 O | |
541 1.0 HIS:N -0.34790 N | |
542 1.0 HIS:H 0.27470 H | |
543 1.0 HIS:CA -0.13540 CT | |
544 1.0 HIS:HA 0.12120 H1 | |
545 1.0 HIS:CB -0.04140 CT | |
546 1.0 HIS:1HB 0.08100 HC | |
547 1.0 HIS:2HB 0.08100 HC | |
548 1.0 HIS:CG -0.00120 CC | |
549 1.0 HIS:ND1 -0.15130 NA | |
550 1.0 HIS:HD1 0.38660 H | |
551 1.0 HIS:CE1 -0.01700 CR | |
552 1.0 HIS:HE1 0.26810 H5 | |
553 1.0 HIS:NE2 -0.17180 NA | |
554 1.0 HIS:HE2 0.39110 H | |
555 1.0 HIS:CD2 -0.11410 CW | |
556 1.0 HIS:HD2 0.23170 H4 | |
557 1.0 HIS:C 0.73410 C | |
558 1.0 HIS:O -0.58940 O | |
559 1.0 TRP:N -0.41570 N | |
560 1.0 TRP:H 0.27190 H | |
561 1.0 TRP:CA -0.02750 CT | |
562 1.0 TRP:HA 0.11230 H1 | |
563 1.0 TRP:CB -0.00500 CT | |
564 1.0 TRP:1HB 0.03390 HC | |
565 1.0 TRP:2HB 0.03390 HC | |
566 1.0 TRP:CG -0.14150 C* | |
567 1.0 TRP:CD1 -0.16380 CW | |
568 1.0 TRP:HD1 0.20620 H4 | |
569 1.0 TRP:NE1 -0.34180 NA | |
570 1.0 TRP:HE1 0.34120 H | |
571 1.0 TRP:CE2 0.13800 CN | |
572 1.0 TRP:CZ2 -0.26010 CA | |
573 1.0 TRP:HZ2 0.15720 HA | |
574 1.0 TRP:CH2 -0.11340 CA | |
575 1.0 TRP:HH2 0.14170 HA | |
576 1.0 TRP:CZ3 -0.19720 CA | |
577 1.0 TRP:HZ3 0.14470 HA | |
578 1.0 TRP:CE3 -0.23870 CA | |
579 1.0 TRP:HE3 0.17000 HA | |
580 1.0 TRP:CD2 0.12430 CB | |
581 1.0 TRP:C 0.59730 C | |
582 1.0 TRP:O -0.56790 O | |
583 1.0 PHE:N -0.41570 N | |
584 1.0 PHE:H 0.27190 H | |
585 1.0 PHE:CA -0.00240 CT | |
586 1.0 PHE:HA 0.09780 H1 | |
587 1.0 PHE:CB -0.03430 CT | |
588 1.0 PHE:1HB 0.02950 HC | |
589 1.0 PHE:2HB 0.02950 HC | |
590 1.0 PHE:CG 0.01180 CA | |
591 1.0 PHE:CD1 -0.12560 CA | |
592 1.0 PHE:HD1 0.13300 HA | |
593 1.0 PHE:CE1 -0.17040 CA | |
594 1.0 PHE:HE1 0.14300 HA | |
595 1.0 PHE:CZ -0.10720 CA | |
596 1.0 PHE:HZ 0.12970 HA | |
597 1.0 PHE:CE2 -0.17040 CA | |
598 1.0 PHE:HE2 0.14300 HA | |
599 1.0 PHE:CD2 -0.12560 CA | |
600 1.0 PHE:HD2 0.13300 HA | |
601 1.0 PHE:C 0.59730 C | |
602 1.0 PHE:O -0.56790 O | |
603 1.0 TYR:N -0.41570 N | |
604 1.0 TYR:H 0.27190 H | |
605 1.0 TYR:CA -0.00140 CT | |
606 1.0 TYR:HA 0.08760 H1 | |
607 1.0 TYR:CB -0.01520 CT | |
608 1.0 TYR:1HB 0.02950 HC | |
609 1.0 TYR:2HB 0.02950 HC | |
610 1.0 TYR:CG -0.00110 CA | |
611 1.0 TYR:CD1 -0.19060 CA | |
612 1.0 TYR:HD1 0.16990 HA | |
613 1.0 TYR:CE1 -0.23410 CA | |
614 1.0 TYR:HE1 0.16560 HA | |
615 1.0 TYR:CZ 0.32260 C | |
616 1.0 TYR:OH -0.55790 OH | |
617 1.0 TYR:HH 0.39920 HO | |
618 1.0 TYR:CE2 -0.23410 CA | |
619 1.0 TYR:HE2 0.16560 HA | |
620 1.0 TYR:CD2 -0.19060 CA | |
621 1.0 TYR:HD2 0.16990 HA | |
622 1.0 TYR:C 0.59730 C | |
623 1.0 TYR:O -0.56790 O | |
624 1.0 GLU:N -0.51630 N | |
625 1.0 GLU:H 0.29360 H | |
626 1.0 GLU:CA 0.03970 CT | |
627 1.0 GLU:HA 0.11050 H1 | |
628 1.0 GLU:CB 0.05600 CT | |
629 1.0 GLU:1HB -0.01730 HC | |
630 1.0 GLU:2HB -0.01730 HC | |
631 1.0 GLU:CG 0.01360 CT | |
632 1.0 GLU:1HG -0.04250 HC | |
633 1.0 GLU:2HG -0.04250 HC | |
634 1.0 GLU:CD 0.80540 C | |
635 1.0 GLU:OE1 -0.81880 O2 | |
636 1.0 GLU:OE2 -0.81880 O2 | |
637 1.0 GLU:C 0.53660 C | |
638 1.0 GLU:O -0.58190 O | |
639 1.0 ASP:N -0.51630 N | |
640 1.0 ASP:H 0.29360 H | |
641 1.0 ASP:CA 0.03810 CT | |
642 1.0 ASP:HA 0.08800 H1 | |
643 1.0 ASP:CB -0.03030 CT | |
644 1.0 ASP:1HB -0.01220 HC | |
645 1.0 ASP:2HB -0.01220 HC | |
646 1.0 ASP:CG 0.79940 C | |
647 1.0 ASP:OD1 -0.80140 O2 | |
648 1.0 ASP:OD2 -0.80140 O2 | |
649 1.0 ASP:C 0.53660 C | |
650 1.0 ASP:O -0.58190 O | |
651 1.0 LYS:N -0.34790 N | |
652 1.0 LYS:H 0.27470 H | |
653 1.0 LYS:CA -0.24000 CT | |
654 1.0 LYS:HA 0.14260 H1 | |
655 1.0 LYS:CB -0.00940 CT | |
656 1.0 LYS:1HB 0.03620 HC | |
657 1.0 LYS:2HB 0.03620 HC | |
658 1.0 LYS:CG 0.01870 CT | |
659 1.0 LYS:1HG 0.01030 HC | |
660 1.0 LYS:2HG 0.01030 HC | |
661 1.0 LYS:CD -0.04790 CT | |
662 1.0 LYS:1HD 0.06210 HC | |
663 1.0 LYS:2HD 0.06210 HC | |
664 1.0 LYS:CE -0.01430 CT | |
665 1.0 LYS:1HE 0.11350 HP | |
666 1.0 LYS:2HE 0.11350 HP | |
667 1.0 LYS:NZ -0.38540 N3 | |
668 1.0 LYS:1HZ 0.34000 H | |
669 1.0 LYS:2HZ 0.34000 H | |
670 1.0 LYS:3HZ 0.34000 H | |
671 1.0 LYS:C 0.73410 C | |
672 1.0 LYS:O -0.58940 O | |
673 1.0 LYN:N -0.41570 N | |
674 1.0 LYN:H 0.27190 H | |
675 1.0 LYN:CA -0.07206 CT | |
676 1.0 LYN:HA 0.09940 H1 | |
677 1.0 LYN:CB -0.04845 CT | |
678 1.0 LYN:HB2 0.03400 HC | |
679 1.0 LYN:HB3 0.03400 HC | |
680 1.0 LYN:CG 0.06612 CT | |
681 1.0 LYN:HG2 0.01041 HC | |
682 1.0 LYN:HG3 0.01041 HC | |
683 1.0 LYN:CD -0.03768 CT | |
684 1.0 LYN:HD2 0.01155 HC | |
685 1.0 LYN:HD3 0.01155 HC | |
686 1.0 LYN:CE 0.32604 CT | |
687 1.0 LYN:HE2 -0.03358 HP | |
688 1.0 LYN:HE3 -0.03358 HP | |
689 1.0 LYN:NZ -1.03581 N3 | |
690 1.0 LYN:HZ2 0.38604 H | |
691 1.0 LYN:HZ3 0.38604 H | |
692 1.0 LYN:C 0.59730 C | |
693 1.0 LYN:O -0.56790 O | |
694 1.0 PRO:N -0.25480 N | |
695 1.0 PRO:CD 0.01920 CT | |
696 1.0 PRO:1HD 0.03910 H1 | |
697 1.0 PRO:2HD 0.03910 H1 | |
698 1.0 PRO:CG 0.01890 CT | |
699 1.0 PRO:1HG 0.02130 HC | |
700 1.0 PRO:2HG 0.02130 HC | |
701 1.0 PRO:CB -0.00700 CT | |
702 1.0 PRO:1HB 0.02530 HC | |
703 1.0 PRO:2HB 0.02530 HC | |
704 1.0 PRO:CA -0.02660 CT | |
705 1.0 PRO:HA 0.06410 H1 | |
706 1.0 PRO:C 0.58960 C | |
707 1.0 PRO:O -0.57480 O | |
708 1.0 CYS:N -0.41570 N | |
709 1.0 CYS:H 0.27190 H | |
710 1.0 CYS:CA 0.02130 CT | |
711 1.0 CYS:HA 0.11240 H1 | |
712 1.0 CYS:CB -0.12310 CT | |
713 1.0 CYS:1HB 0.11120 H1 | |
714 1.0 CYS:2HB 0.11120 H1 | |
715 1.0 CYS:SG -0.31190 SH | |
716 1.0 CYS:HG 0.19330 HS | |
717 1.0 CYS:C 0.59730 C | |
718 1.0 CYS:O -0.56790 O | |
719 1.0 CYM:N -0.46300 N | |
720 1.0 CYM:HN 0.25200 H | |
721 1.0 CYM:CA 0.03500 CT | |
722 1.0 CYM:HA 0.04800 H1 | |
723 1.0 CYM:CB -0.73600 CT | |
724 1.0 CYM:HB3 0.24400 H1 | |
725 1.0 CYM:HB2 0.24400 H1 | |
726 1.0 CYM:SG -0.73600 SH | |
727 1.0 CYM:C 0.61600 C | |
728 1.0 CYM:O -0.50400 O | |
729 1.0 CYS-S:N -0.41570 N | |
730 1.0 CYS-S:H 0.27190 H | |
731 1.0 CYS-S:CA 0.04290 CT | |
732 1.0 CYS-S:HA 0.07660 H1 | |
733 1.0 CYS-S:CB -0.07900 CT | |
734 1.0 CYS-S:1HB 0.09100 H1 | |
735 1.0 CYS-S:2HB 0.09100 H1 | |
736 1.0 CYS-S:SG -0.10810 S | |
737 1.0 CYS-S:C 0.59730 C | |
738 1.0 CYS-S:O -0.56790 O | |
739 1.0 MET:N -0.41570 N | |
740 1.0 MET:H 0.27190 H | |
741 1.0 MET:CA -0.02370 CT | |
742 1.0 MET:HA 0.08800 H1 | |
743 1.0 MET:CB 0.03420 CT | |
744 1.0 MET:1HB 0.02410 HC | |
745 1.0 MET:2HB 0.02410 HC | |
746 1.0 MET:CG 0.00180 CT | |
747 1.0 MET:1HG 0.04400 H1 | |
748 1.0 MET:2HG 0.04400 H1 | |
749 1.0 MET:SD -0.27370 S | |
750 1.0 MET:CE -0.05360 CT | |
751 1.0 MET:1HE 0.06840 H1 | |
752 1.0 MET:2HE 0.06840 H1 | |
753 1.0 MET:3HE 0.06840 H1 | |
754 1.0 MET:C 0.59730 C | |
755 1.0 MET:O -0.56790 O | |
756 1.0 ACE:1HH3 0.11230 HC | |
757 1.0 ACE:CH3 -0.36620 CT | |
758 1.0 ACE:2HH3 0.11230 HC | |
759 1.0 ACE:3HH3 0.11230 HC | |
760 1.0 ACE:C 0.59720 C | |
761 1.0 ACE:O -0.56790 O | |
762 1.0 HOH:1H 0.41700 HW | |
763 1.0 HOH:O -0.83400 OW | |
764 1.0 HOH:2H 0.41700 HW | |
765 1.0 HOH:H1 0.41700 HW | |
766 1.0 HOH:O -0.83400 OW | |
767 1.0 HOH:H2 0.41700 HW | |
768 1.0 WAT:1H 0.41700 HW | |
769 1.0 WAT:O -0.83400 OW | |
770 1.0 WAT:2H 0.41700 HW | |
771 1.0 ASH:N -0.41570 N | |
772 1.0 ASH:H 0.27190 H | |
773 1.0 ASH:CA 0.03410 CT | |
774 1.0 ASH:HA 0.08640 H1 | |
775 1.0 ASH:CB -0.03160 CT | |
776 1.0 ASH:HB2 0.04880 HC | |
777 1.0 ASH:HB3 0.04880 HC | |
778 1.0 ASH:CG 0.64620 C | |
779 1.0 ASH:OD1 -0.55540 O | |
780 1.0 ASH:OD2 -0.63760 OH | |
781 1.0 ASH:HD2 0.47470 HO | |
782 1.0 ASH:C 0.59730 C | |
783 1.0 ASH:O -0.56790 O | |
784 1.0 GLH:N -0.41570 N | |
785 1.0 GLH:H 0.27190 H | |
786 1.0 GLH:CA 0.01450 CT | |
787 1.0 GLH:HA 0.07790 H1 | |
788 1.0 GLH:CB -0.00710 CT | |
789 1.0 GLH:HB2 0.02560 HC | |
790 1.0 GLH:HB3 0.02560 HC | |
791 1.0 GLH:CG -0.01740 CT | |
792 1.0 GLH:HG2 0.04300 HC | |
793 1.0 GLH:HG3 0.04300 HC | |
794 1.0 GLH:CD 0.68010 C | |
795 1.0 GLH:OE1 -0.58380 O | |
796 1.0 GLH:OE2 -0.65110 OH | |
797 1.0 GLH:HE2 0.46410 HO | |
798 1.0 GLH:C 0.59730 C | |
799 1.0 GLH:O -0.56790 O | |
800 1.0 CIP:NA+ 1.00000 IP | |
801 1.0 CIM:CL- -1.00000 IM | |
802 1.0 ALA-N:N 0.14140 N3 | |
803 1.0 ALA-N:1H 0.19970 H | |
804 1.0 ALA-N:2H 0.19970 H | |
805 1.0 ALA-N:3H 0.19970 H | |
806 1.0 ALA-N:CA 0.09620 CT | |
807 1.0 ALA-N:HA 0.08890 HP | |
808 1.0 ALA-N:CB -0.05970 CT | |
809 1.0 ALA-N:1HB 0.03000 HC | |
810 1.0 ALA-N:2HB 0.03000 HC | |
811 1.0 ALA-N:3HB 0.03000 HC | |
812 1.0 ALA-N:C 0.61630 C | |
813 1.0 ALA-N:O -0.57220 O | |
814 1.0 GLY-N:N 0.29430 N3 | |
815 1.0 GLY-N:1H 0.16420 H | |
816 1.0 GLY-N:2H 0.16420 H | |
817 1.0 GLY-N:3H 0.16420 H | |
818 1.0 GLY-N:CA -0.01000 CT | |
819 1.0 GLY-N:1HA 0.08950 HP | |
820 1.0 GLY-N:2HA 0.08950 HP | |
821 1.0 GLY-N:C 0.61630 C | |
822 1.0 GLY-N:O -0.57220 O | |
823 1.0 SER-N:N 0.18490 N3 | |
824 1.0 SER-N:1H 0.18980 H | |
825 1.0 SER-N:2H 0.18980 H | |
826 1.0 SER-N:3H 0.18980 H | |
827 1.0 SER-N:CA 0.05670 CT | |
828 1.0 SER-N:HA 0.07820 HP | |
829 1.0 SER-N:CB 0.25960 CT | |
830 1.0 SER-N:1HB 0.02730 H1 | |
831 1.0 SER-N:2HB 0.02730 H1 | |
832 1.0 SER-N:OG -0.67140 OH | |
833 1.0 SER-N:HG 0.42390 HO | |
834 1.0 SER-N:C 0.61630 C | |
835 1.0 SER-N:O -0.57220 O | |
836 1.0 THR-N:N 0.18120 N3 | |
837 1.0 THR-N:1H 0.19340 H | |
838 1.0 THR-N:2H 0.19340 H | |
839 1.0 THR-N:3H 0.19340 H | |
840 1.0 THR-N:CA 0.00340 CT | |
841 1.0 THR-N:HA 0.10870 HP | |
842 1.0 THR-N:CB 0.45140 CT | |
843 1.0 THR-N:HB -0.03230 H1 | |
844 1.0 THR-N:CG2 -0.25540 CT | |
845 1.0 THR-N:1HG2 0.06270 HC | |
846 1.0 THR-N:2HG2 0.06270 HC | |
847 1.0 THR-N:3HG2 0.06270 HC | |
848 1.0 THR-N:OG1 -0.67640 OH | |
849 1.0 THR-N:HG1 0.40700 HO | |
850 1.0 THR-N:C 0.61630 C | |
851 1.0 THR-N:O -0.57220 O | |
852 1.0 LEU-N:N 0.10100 N3 | |
853 1.0 LEU-N:1H 0.21480 H | |
854 1.0 LEU-N:2H 0.21480 H | |
855 1.0 LEU-N:3H 0.21480 H | |
856 1.0 LEU-N:CA 0.01040 CT | |
857 1.0 LEU-N:HA 0.10530 HP | |
858 1.0 LEU-N:CB -0.02440 CT | |
859 1.0 LEU-N:1HB 0.02560 HC | |
860 1.0 LEU-N:2HB 0.02560 HC | |
861 1.0 LEU-N:CG 0.34210 CT | |
862 1.0 LEU-N:HG -0.03800 HC | |
863 1.0 LEU-N:CD1 -0.41060 CT | |
864 1.0 LEU-N:1HD1 0.09800 HC | |
865 1.0 LEU-N:2HD1 0.09800 HC | |
866 1.0 LEU-N:3HD1 0.09800 HC | |
867 1.0 LEU-N:CD2 -0.41040 CT | |
868 1.0 LEU-N:1HD2 0.09800 HC | |
869 1.0 LEU-N:2HD2 0.09800 HC | |
870 1.0 LEU-N:3HD2 0.09800 HC | |
871 1.0 LEU-N:C 0.61230 C | |
872 1.0 LEU-N:O -0.57130 O | |
873 1.0 ILE-N:N 0.03110 N3 | |
874 1.0 ILE-N:1H 0.23290 H | |
875 1.0 ILE-N:2H 0.23290 H | |
876 1.0 ILE-N:3H 0.23290 H | |
877 1.0 ILE-N:CA 0.02570 CT | |
878 1.0 ILE-N:HA 0.10310 HP | |
879 1.0 ILE-N:CB 0.18850 CT | |
880 1.0 ILE-N:HB 0.02130 HC | |
881 1.0 ILE-N:CG2 -0.37200 CT | |
882 1.0 ILE-N:1HG2 0.09470 HC | |
883 1.0 ILE-N:2HG2 0.09470 HC | |
884 1.0 ILE-N:3HG2 0.09470 HC | |
885 1.0 ILE-N:CG1 -0.03870 CT | |
886 1.0 ILE-N:1HG1 0.02010 HC | |
887 1.0 ILE-N:2HG1 0.02010 HC | |
888 1.0 ILE-N:CD1 -0.09080 CT | |
889 1.0 ILE-N:1HD1 0.02260 HC | |
890 1.0 ILE-N:2HD1 0.02260 HC | |
891 1.0 ILE-N:3HD1 0.02260 HC | |
892 1.0 ILE-N:C 0.61230 C | |
893 1.0 ILE-N:O -0.57130 O | |
894 1.0 VAL-N:N 0.05770 N3 | |
895 1.0 VAL-N:1H 0.22720 H | |
896 1.0 VAL-N:2H 0.22720 H | |
897 1.0 VAL-N:3H 0.22720 H | |
898 1.0 VAL-N:CA -0.00540 CT | |
899 1.0 VAL-N:HA 0.10930 HP | |
900 1.0 VAL-N:CB 0.31960 CT | |
901 1.0 VAL-N:HB -0.02210 HC | |
902 1.0 VAL-N:CG1 -0.31290 CT | |
903 1.0 VAL-N:1HG1 0.07350 HC | |
904 1.0 VAL-N:2HG1 0.07350 HC | |
905 1.0 VAL-N:3HG1 0.07350 HC | |
906 1.0 VAL-N:CG2 -0.31290 CT | |
907 1.0 VAL-N:1HG2 0.07350 HC | |
908 1.0 VAL-N:2HG2 0.07350 HC | |
909 1.0 VAL-N:3HG2 0.07350 HC | |
910 1.0 VAL-N:C 0.61630 C | |
911 1.0 VAL-N:O -0.57220 O | |
912 1.0 ASN-N:N 0.18010 N3 | |
913 1.0 ASN-N:1H 0.19210 H | |
914 1.0 ASN-N:2H 0.19210 H | |
915 1.0 ASN-N:3H 0.19210 H | |
916 1.0 ASN-N:CA 0.03680 CT | |
917 1.0 ASN-N:HA 0.12310 HP | |
918 1.0 ASN-N:CB -0.02830 CT | |
919 1.0 ASN-N:1HB 0.05150 HC | |
920 1.0 ASN-N:2HB 0.05150 HC | |
921 1.0 ASN-N:CG 0.58330 C | |
922 1.0 ASN-N:OD1 -0.57440 O | |
923 1.0 ASN-N:ND2 -0.86340 N | |
924 1.0 ASN-N:1HD2 0.40970 H | |
925 1.0 ASN-N:2HD2 0.40970 H | |
926 1.0 ASN-N:C 0.61630 C | |
927 1.0 ASN-N:O -0.57220 O | |
928 1.0 GLN-N:N 0.14930 N3 | |
929 1.0 GLN-N:1H 0.19960 H | |
930 1.0 GLN-N:2H 0.19960 H | |
931 1.0 GLN-N:3H 0.19960 H | |
932 1.0 GLN-N:CA 0.05360 CT | |
933 1.0 GLN-N:HA 0.10150 HP | |
934 1.0 GLN-N:CB 0.06510 CT | |
935 1.0 GLN-N:1HB 0.00500 HC | |
936 1.0 GLN-N:2HB 0.00500 HC | |
937 1.0 GLN-N:CG -0.09030 CT | |
938 1.0 GLN-N:1HG 0.03310 HC | |
939 1.0 GLN-N:2HG 0.03310 HC | |
940 1.0 GLN-N:CD 0.73540 C | |
941 1.0 GLN-N:OE1 -0.61330 O | |
942 1.0 GLN-N:NE2 -1.00310 N | |
943 1.0 GLN-N:1HE2 0.44290 H | |
944 1.0 GLN-N:2HE2 0.44290 H | |
945 1.0 GLN-N:C 0.61230 C | |
946 1.0 GLN-N:O -0.57130 O | |
947 1.0 ARG-N:N 0.13050 N3 | |
948 1.0 ARG-N:1H 0.20830 H | |
949 1.0 ARG-N:2H 0.20830 H | |
950 1.0 ARG-N:3H 0.20830 H | |
951 1.0 ARG-N:CA -0.02230 CT | |
952 1.0 ARG-N:HA 0.12420 HP | |
953 1.0 ARG-N:CB 0.01180 CT | |
954 1.0 ARG-N:1HB 0.02260 HC | |
955 1.0 ARG-N:2HB 0.02260 HC | |
956 1.0 ARG-N:CG 0.02360 CT | |
957 1.0 ARG-N:1HG 0.03090 HC | |
958 1.0 ARG-N:2HG 0.03090 HC | |
959 1.0 ARG-N:CD 0.09350 CT | |
960 1.0 ARG-N:1HD 0.05270 H1 | |
961 1.0 ARG-N:2HD 0.05270 H1 | |
962 1.0 ARG-N:NE -0.56500 N2 | |
963 1.0 ARG-N:HE 0.35920 H | |
964 1.0 ARG-N:CZ 0.82810 CA | |
965 1.0 ARG-N:NH1 -0.86930 N2 | |
966 1.0 ARG-N:1HH1 0.44940 H | |
967 1.0 ARG-N:2HH1 0.44940 H | |
968 1.0 ARG-N:NH2 -0.86930 N2 | |
969 1.0 ARG-N:1HH2 0.44940 H | |
970 1.0 ARG-N:2HH2 0.44940 H | |
971 1.0 ARG-N:C 0.72140 C | |
972 1.0 ARG-N:O -0.60130 O | |
973 1.0 HIS-N:N 0.25600 N3 | |
974 1.0 HIS-N:1H 0.17040 H | |
975 1.0 HIS-N:2H 0.17040 H | |
976 1.0 HIS-N:3H 0.17040 H | |
977 1.0 HIS-N:CA 0.05810 CT | |
978 1.0 HIS-N:HA 0.10470 HP | |
979 1.0 HIS-N:CB 0.04840 CT | |
980 1.0 HIS-N:1HB 0.05310 HC | |
981 1.0 HIS-N:2HB 0.05310 HC | |
982 1.0 HIS-N:CG -0.02360 CC | |
983 1.0 HIS-N:ND1 -0.15100 NA | |
984 1.0 HIS-N:HD1 0.38210 H | |
985 1.0 HIS-N:CE1 -0.00110 CR | |
986 1.0 HIS-N:HE1 0.26450 H5 | |
987 1.0 HIS-N:NE2 -0.17390 NA | |
988 1.0 HIS-N:CD2 -0.14330 CW | |
989 1.0 HIS-N:HD2 0.24950 H4 | |
990 1.0 HIS-N:C 0.72140 C | |
991 1.0 HIS-N:O -0.60130 O | |
992 1.0 HIS-N:N 0.25600 N3 | |
993 1.0 HIS-N:1H 0.17040 H | |
994 1.0 HIS-N:2H 0.17040 H | |
995 1.0 HIS-N:3H 0.17040 H | |
996 1.0 HIS-N:CA 0.05810 CT | |
997 1.0 HIS-N:HA 0.10470 HP | |
998 1.0 HIS-N:CB 0.04840 CT | |
999 1.0 HIS-N:1HB 0.05310 HC | |
1000 1.0 HIS-N:2HB 0.05310 HC | |
1001 1.0 HIS-N:CG -0.02360 CC | |
1002 1.0 HIS-N:ND1 -0.15100 NA | |
1003 1.0 HIS-N:CE1 -0.00110 CR | |
1004 1.0 HIS-N:HE1 0.26450 H5 | |
1005 1.0 HIS-N:NE2 -0.17390 NA | |
1006 1.0 HIS-N:HE2 0.39210 H | |
1007 1.0 HIS-N:CD2 -0.14330 CW | |
1008 1.0 HIS-N:HD2 0.24950 H4 | |
1009 1.0 HIS-N:C 0.72140 C | |
1010 1.0 HIS-N:O -0.60130 O | |
1011 1.0 HIS-N:N 0.25600 N3 | |
1012 1.0 HIS-N:1H 0.17040 H | |
1013 1.0 HIS-N:2H 0.17040 H | |
1014 1.0 HIS-N:3H 0.17040 H | |
1015 1.0 HIS-N:CA 0.05810 CT | |
1016 1.0 HIS-N:HA 0.10470 HP | |
1017 1.0 HIS-N:CB 0.04840 CT | |
1018 1.0 HIS-N:1HB 0.05310 HC | |
1019 1.0 HIS-N:2HB 0.05310 HC | |
1020 1.0 HIS-N:CG -0.02360 CC | |
1021 1.0 HIS-N:ND1 -0.15100 NA | |
1022 1.0 HIS-N:HD1 0.38210 H | |
1023 1.0 HIS-N:CE1 -0.00110 CR | |
1024 1.0 HIS-N:HE1 0.26450 H5 | |
1025 1.0 HIS-N:NE2 -0.17390 NA | |
1026 1.0 HIS-N:HE2 0.39210 H | |
1027 1.0 HIS-N:CD2 -0.14330 CW | |
1028 1.0 HIS-N:HD2 0.24950 H4 | |
1029 1.0 HIS-N:C 0.72140 C | |
1030 1.0 HIS-N:O -0.60130 O | |
1031 1.0 TRP-N:N 0.19130 N3 | |
1032 1.0 TRP-N:1H 0.18880 H | |
1033 1.0 TRP-N:2H 0.18880 H | |
1034 1.0 TRP-N:3H 0.18880 H | |
1035 1.0 TRP-N:CA 0.04210 CT | |
1036 1.0 TRP-N:HA 0.11620 HP | |
1037 1.0 TRP-N:CB 0.05430 CT | |
1038 1.0 TRP-N:1HB 0.02220 HC | |
1039 1.0 TRP-N:2HB 0.02220 HC | |
1040 1.0 TRP-N:CG -0.16540 C* | |
1041 1.0 TRP-N:CD1 -0.17880 CW | |
1042 1.0 TRP-N:HD1 0.21950 H4 | |
1043 1.0 TRP-N:NE1 -0.34440 NA | |
1044 1.0 TRP-N:HE1 0.34120 H | |
1045 1.0 TRP-N:CE2 0.15750 CN | |
1046 1.0 TRP-N:CZ2 -0.27100 CA | |
1047 1.0 TRP-N:HZ2 0.15890 HA | |
1048 1.0 TRP-N:CH2 -0.10800 CA | |
1049 1.0 TRP-N:HH2 0.14110 HA | |
1050 1.0 TRP-N:CZ3 -0.20340 CA | |
1051 1.0 TRP-N:HZ3 0.14580 HA | |
1052 1.0 TRP-N:CE3 -0.22650 CA | |
1053 1.0 TRP-N:HE3 0.16460 HA | |
1054 1.0 TRP-N:CD2 0.11320 CB | |
1055 1.0 TRP-N:C 0.61230 C | |
1056 1.0 TRP-N:O -0.57130 O | |
1057 1.0 PHE-N:N 0.17370 N3 | |
1058 1.0 PHE-N:1H 0.19210 H | |
1059 1.0 PHE-N:2H 0.19210 H | |
1060 1.0 PHE-N:3H 0.19210 H | |
1061 1.0 PHE-N:CA 0.07330 CT | |
1062 1.0 PHE-N:HA 0.10410 HP | |
1063 1.0 PHE-N:CB 0.03300 CT | |
1064 1.0 PHE-N:1HB 0.01040 HC | |
1065 1.0 PHE-N:2HB 0.01040 HC | |
1066 1.0 PHE-N:CG 0.00310 CA | |
1067 1.0 PHE-N:CD1 -0.13920 CA | |
1068 1.0 PHE-N:HD1 0.13740 HA | |
1069 1.0 PHE-N:CE1 -0.16020 CA | |
1070 1.0 PHE-N:HE1 0.14330 HA | |
1071 1.0 PHE-N:CZ -0.12080 CA | |
1072 1.0 PHE-N:HZ 0.13290 HA | |
1073 1.0 PHE-N:CE2 -0.16030 CA | |
1074 1.0 PHE-N:HE2 0.14330 HA | |
1075 1.0 PHE-N:CD2 -0.13910 CA | |
1076 1.0 PHE-N:HD2 0.13740 HA | |
1077 1.0 PHE-N:C 0.61230 C | |
1078 1.0 PHE-N:O -0.57130 O | |
1079 1.0 TYR-N:N 0.19400 N3 | |
1080 1.0 TYR-N:1H 0.18730 H | |
1081 1.0 TYR-N:2H 0.18730 H | |
1082 1.0 TYR-N:3H 0.18730 H | |
1083 1.0 TYR-N:CA 0.05700 CT | |
1084 1.0 TYR-N:HA 0.09830 HP | |
1085 1.0 TYR-N:CB 0.06590 CT | |
1086 1.0 TYR-N:1HB 0.01020 HC | |
1087 1.0 TYR-N:2HB 0.01020 HC | |
1088 1.0 TYR-N:CG -0.02050 CA | |
1089 1.0 TYR-N:CD1 -0.20020 CA | |
1090 1.0 TYR-N:HD1 0.17200 HA | |
1091 1.0 TYR-N:CE1 -0.22390 CA | |
1092 1.0 TYR-N:HE1 0.16500 HA | |
1093 1.0 TYR-N:CZ 0.31390 C | |
1094 1.0 TYR-N:OH -0.55780 OH | |
1095 1.0 TYR-N:HH 0.40010 HO | |
1096 1.0 TYR-N:CE2 -0.22390 CA | |
1097 1.0 TYR-N:HE2 0.16500 HA | |
1098 1.0 TYR-N:CD2 -0.20020 CA | |
1099 1.0 TYR-N:HD2 0.17200 HA | |
1100 1.0 TYR-N:C 0.61230 C | |
1101 1.0 TYR-N:O -0.57130 O | |
1102 1.0 GLU-N:N 0.00170 N3 | |
1103 1.0 GLU-N:1H 0.23910 H | |
1104 1.0 GLU-N:2H 0.23910 H | |
1105 1.0 GLU-N:3H 0.23910 H | |
1106 1.0 GLU-N:CA 0.05880 CT | |
1107 1.0 GLU-N:HA 0.12020 HP | |
1108 1.0 GLU-N:CB 0.09090 CT | |
1109 1.0 GLU-N:1HB -0.02320 HC | |
1110 1.0 GLU-N:2HB -0.02320 HC | |
1111 1.0 GLU-N:CG -0.02360 CT | |
1112 1.0 GLU-N:1HG -0.03150 HC | |
1113 1.0 GLU-N:2HG -0.03150 HC | |
1114 1.0 GLU-N:CD 0.80870 C | |
1115 1.0 GLU-N:OE1 -0.81890 O2 | |
1116 1.0 GLU-N:OE2 -0.81890 O2 | |
1117 1.0 GLU-N:C 0.56210 C | |
1118 1.0 GLU-N:O -0.58890 O | |
1119 1.0 ASP-N:N 0.07820 N3 | |
1120 1.0 ASP-N:1H 0.22000 H | |
1121 1.0 ASP-N:2H 0.22000 H | |
1122 1.0 ASP-N:3H 0.22000 H | |
1123 1.0 ASP-N:CA 0.02920 CT | |
1124 1.0 ASP-N:HA 0.11410 HP | |
1125 1.0 ASP-N:CB -0.02350 CT | |
1126 1.0 ASP-N:1HB -0.01690 HC | |
1127 1.0 ASP-N:2HB -0.01690 HC | |
1128 1.0 ASP-N:CG 0.81940 C | |
1129 1.0 ASP-N:OD1 -0.80840 O2 | |
1130 1.0 ASP-N:OD2 -0.80840 O2 | |
1131 1.0 ASP-N:C 0.56210 C | |
1132 1.0 ASP-N:O -0.58890 O | |
1133 1.0 LYS-N:N 0.09660 N3 | |
1134 1.0 LYS-N:1H 0.21650 H | |
1135 1.0 LYS-N:2H 0.21650 H | |
1136 1.0 LYS-N:3H 0.21650 H | |
1137 1.0 LYS-N:CA -0.00150 CT | |
1138 1.0 LYS-N:HA 0.11800 HP | |
1139 1.0 LYS-N:CB 0.02120 CT | |
1140 1.0 LYS-N:1HB 0.02830 HC | |
1141 1.0 LYS-N:2HB 0.02830 HC | |
1142 1.0 LYS-N:CG -0.00480 CT | |
1143 1.0 LYS-N:1HG 0.01210 HC | |
1144 1.0 LYS-N:2HG 0.01210 HC | |
1145 1.0 LYS-N:CD -0.06080 CT | |
1146 1.0 LYS-N:1HD 0.06330 HC | |
1147 1.0 LYS-N:2HD 0.06330 HC | |
1148 1.0 LYS-N:CE -0.01810 CT | |
1149 1.0 LYS-N:1HE 0.11710 HP | |
1150 1.0 LYS-N:2HE 0.11710 HP | |
1151 1.0 LYS-N:NZ -0.37640 N3 | |
1152 1.0 LYS-N:1HZ 0.33820 H | |
1153 1.0 LYS-N:2HZ 0.33820 H | |
1154 1.0 LYS-N:3HZ 0.33820 H | |
1155 1.0 LYS-N:C 0.72140 C | |
1156 1.0 LYS-N:O -0.60130 O | |
1157 1.0 PRO-N:N -0.20200 N3 | |
1158 1.0 PRO-N:1H 0.31200 H | |
1159 1.0 PRO-N:2H 0.31200 H | |
1160 1.0 PRO-N:3H 0.31200 H | |
1161 1.0 PRO-N:CD -0.01200 CT | |
1162 1.0 PRO-N:1HD 0.10000 HP | |
1163 1.0 PRO-N:2HD 0.10000 HP | |
1164 1.0 PRO-N:CG -0.12100 CT | |
1165 1.0 PRO-N:1HG 0.10000 HC | |
1166 1.0 PRO-N:2HG 0.10000 HC | |
1167 1.0 PRO-N:CB -0.11500 CT | |
1168 1.0 PRO-N:1HB 0.10000 HC | |
1169 1.0 PRO-N:2HB 0.10000 HC | |
1170 1.0 PRO-N:CA 0.10000 CT | |
1171 1.0 PRO-N:HA 0.10000 HP | |
1172 1.0 PRO-N:C 0.52600 C | |
1173 1.0 PRO-N:O -0.50000 O | |
1174 1.0 CYS-N:N 0.13250 N3 | |
1175 1.0 CYS-N:1H 0.20230 H | |
1176 1.0 CYS-N:2H 0.20230 H | |
1177 1.0 CYS-N:3H 0.20230 H | |
1178 1.0 CYS-N:CA 0.09270 CT | |
1179 1.0 CYS-N:HA 0.14110 HP | |
1180 1.0 CYS-N:CB -0.11950 CT | |
1181 1.0 CYS-N:1HB 0.11880 H1 | |
1182 1.0 CYS-N:2HB 0.11880 H1 | |
1183 1.0 CYS-N:SG -0.32980 SH | |
1184 1.0 CYS-N:HSG 0.19750 HS | |
1185 1.0 CYS-N:C 0.61230 C | |
1186 1.0 CYS-N:O -0.57130 O | |
1187 1.0 CYS-NS:N 0.20690 N3 | |
1188 1.0 CYS-NS:1H 0.18150 H | |
1189 1.0 CYS-NS:2H 0.18150 H | |
1190 1.0 CYS-NS:3H 0.18150 H | |
1191 1.0 CYS-NS:CA 0.10550 CT | |
1192 1.0 CYS-NS:HA 0.09220 HP | |
1193 1.0 CYS-NS:CB -0.02770 CT | |
1194 1.0 CYS-NS:1HB 0.06800 H1 | |
1195 1.0 CYS-NS:2HB 0.06800 H1 | |
1196 1.0 CYS-NS:SG -0.09840 S | |
1197 1.0 CYS-NS:C 0.61230 C | |
1198 1.0 CYS-NS:O -0.57130 O | |
1199 1.0 MET-N:N 0.15920 N3 | |
1200 1.0 MET-N:1H 0.19840 H | |
1201 1.0 MET-N:2H 0.19840 H | |
1202 1.0 MET-N:3H 0.19840 H | |
1203 1.0 MET-N:CA 0.02210 CT | |
1204 1.0 MET-N:HA 0.11160 HP | |
1205 1.0 MET-N:CB 0.08650 CT | |
1206 1.0 MET-N:1HB 0.01250 HC | |
1207 1.0 MET-N:2HB 0.01250 HC | |
1208 1.0 MET-N:CG 0.03340 CT | |
1209 1.0 MET-N:1HG 0.02920 H1 | |
1210 1.0 MET-N:2HG 0.02920 H1 | |
1211 1.0 MET-N:SD -0.27740 S | |
1212 1.0 MET-N:CE -0.03410 CT | |
1213 1.0 MET-N:1HE 0.05970 H1 | |
1214 1.0 MET-N:2HE 0.05970 H1 | |
1215 1.0 MET-N:3HE 0.05970 H1 | |
1216 1.0 MET-N:C 0.61230 C | |
1217 1.0 MET-N:O -0.57130 O | |
1218 1.0 ALA-C:N -0.38210 N | |
1219 1.0 ALA-C:H 0.26810 H | |
1220 1.0 ALA-C:CA -0.17470 CT | |
1221 1.0 ALA-C:HA 0.10670 H1 | |
1222 1.0 ALA-C:CB -0.20930 CT | |
1223 1.0 ALA-C:1HB 0.07640 HC | |
1224 1.0 ALA-C:2HB 0.07640 HC | |
1225 1.0 ALA-C:3HB 0.07640 HC | |
1226 1.0 ALA-C:C 0.77310 C | |
1227 1.0 ALA-C:O -0.80550 O2 | |
1228 1.0 ALA-C:OXT -0.80550 O2 | |
1229 1.0 GLY-C:N -0.38210 N | |
1230 1.0 GLY-C:H 0.26810 H | |
1231 1.0 GLY-C:CA -0.24930 CT | |
1232 1.0 GLY-C:1HA 0.10560 H1 | |
1233 1.0 GLY-C:2HA 0.10560 H1 | |
1234 1.0 GLY-C:C 0.72310 C | |
1235 1.0 GLY-C:O -0.78550 O2 | |
1236 1.0 GLY-C:OXT -0.78550 O2 | |
1237 1.0 SER-C:N -0.38210 N | |
1238 1.0 SER-C:H 0.26810 H | |
1239 1.0 SER-C:CA -0.27220 CT | |
1240 1.0 SER-C:HA 0.13040 H1 | |
1241 1.0 SER-C:CB 0.11230 CT | |
1242 1.0 SER-C:1HB 0.08130 H1 | |
1243 1.0 SER-C:2HB 0.08130 H1 | |
1244 1.0 SER-C:OG -0.65140 OH | |
1245 1.0 SER-C:HG 0.44740 HO | |
1246 1.0 SER-C:C 0.81130 C | |
1247 1.0 SER-C:O -0.81320 O2 | |
1248 1.0 SER-C:OXT -0.81320 O2 | |
1249 1.0 THR-C:N -0.38210 N | |
1250 1.0 THR-C:H 0.26810 H | |
1251 1.0 THR-C:CA -0.24200 CT | |
1252 1.0 THR-C:HA 0.12070 H1 | |
1253 1.0 THR-C:CB 0.30250 CT | |
1254 1.0 THR-C:HB 0.00780 H1 | |
1255 1.0 THR-C:CG2 -0.18530 CT | |
1256 1.0 THR-C:1HG2 0.05860 HC | |
1257 1.0 THR-C:2HG2 0.05860 HC | |
1258 1.0 THR-C:3HG2 0.05860 HC | |
1259 1.0 THR-C:OG1 -0.64960 OH | |
1260 1.0 THR-C:HG1 0.41190 HO | |
1261 1.0 THR-C:C 0.78100 C | |
1262 1.0 THR-C:O -0.80440 O2 | |
1263 1.0 THR-C:OXT -0.80440 O2 | |
1264 1.0 LEU-C:N -0.38210 N | |
1265 1.0 LEU-C:H 0.26810 H | |
1266 1.0 LEU-C:CA -0.28470 CT | |
1267 1.0 LEU-C:HA 0.13460 H1 | |
1268 1.0 LEU-C:CB -0.24690 CT | |
1269 1.0 LEU-C:1HB 0.09740 HC | |
1270 1.0 LEU-C:2HB 0.09740 HC | |
1271 1.0 LEU-C:CG 0.37060 CT | |
1272 1.0 LEU-C:HG -0.03740 HC | |
1273 1.0 LEU-C:CD1 -0.41630 CT | |
1274 1.0 LEU-C:1HD1 0.10380 HC | |
1275 1.0 LEU-C:2HD1 0.10380 HC | |
1276 1.0 LEU-C:3HD1 0.10380 HC | |
1277 1.0 LEU-C:CD2 -0.41630 CT | |
1278 1.0 LEU-C:1HD2 0.10380 HC | |
1279 1.0 LEU-C:2HD2 0.10380 HC | |
1280 1.0 LEU-C:3HD2 0.10380 HC | |
1281 1.0 LEU-C:C 0.83260 C | |
1282 1.0 LEU-C:O -0.81990 O2 | |
1283 1.0 LEU-C:OXT -0.81990 O2 | |
1284 1.0 ILE-C:N -0.38210 N | |
1285 1.0 ILE-C:H 0.26810 H | |
1286 1.0 ILE-C:CA -0.31000 CT | |
1287 1.0 ILE-C:HA 0.13750 H1 | |
1288 1.0 ILE-C:CB 0.03630 CT | |
1289 1.0 ILE-C:HB 0.07660 HC | |
1290 1.0 ILE-C:CG2 -0.34980 CT | |
1291 1.0 ILE-C:1HG2 0.10210 HC | |
1292 1.0 ILE-C:2HG2 0.10210 HC | |
1293 1.0 ILE-C:3HG2 0.10210 HC | |
1294 1.0 ILE-C:CG1 -0.03230 CT | |
1295 1.0 ILE-C:1HG1 0.03210 HC | |
1296 1.0 ILE-C:2HG1 0.03210 HC | |
1297 1.0 ILE-C:CD1 -0.06990 CT | |
1298 1.0 ILE-C:1HD1 0.01960 HC | |
1299 1.0 ILE-C:2HD1 0.01960 HC | |
1300 1.0 ILE-C:3HD1 0.01960 HC | |
1301 1.0 ILE-C:C 0.83430 C | |
1302 1.0 ILE-C:O -0.81900 O2 | |
1303 1.0 ILE-C:OXT -0.81900 O2 | |
1304 1.0 NME-C:N -0.41570 N | |
1305 1.0 NME-C:H 0.27190 H | |
1306 1.0 NME-C:CH3 -0.14900 CT | |
1307 1.0 NME-C:1HH3 0.09760 H1 | |
1308 1.0 NME-C:2HH3 0.09760 H1 | |
1309 1.0 NME-C:3HH3 0.09760 H1 | |
1310 1.0 VAL-C:N -0.38210 N | |
1311 1.0 VAL-C:H 0.26810 H | |
1312 1.0 VAL-C:CA -0.34380 CT | |
1313 1.0 VAL-C:HA 0.14380 H1 | |
1314 1.0 VAL-C:CB 0.19400 CT | |
1315 1.0 VAL-C:HB 0.03080 HC | |
1316 1.0 VAL-C:CG1 -0.30640 CT | |
1317 1.0 VAL-C:1HG1 0.08360 HC | |
1318 1.0 VAL-C:2HG1 0.08360 HC | |
1319 1.0 VAL-C:3HG1 0.08360 HC | |
1320 1.0 VAL-C:CG2 -0.30640 CT | |
1321 1.0 VAL-C:1HG2 0.08360 HC | |
1322 1.0 VAL-C:2HG2 0.08360 HC | |
1323 1.0 VAL-C:3HG2 0.08360 HC | |
1324 1.0 VAL-C:C 0.83500 C | |
1325 1.0 VAL-C:O -0.81730 O2 | |
1326 1.0 VAL-C:OXT -0.81730 O2 | |
1327 1.0 ASN-C:N -0.38210 N | |
1328 1.0 ASN-C:H 0.26810 H | |
1329 1.0 ASN-C:CA -0.20800 CT | |
1330 1.0 ASN-C:HA 0.13580 H1 | |
1331 1.0 ASN-C:CB -0.22990 CT | |
1332 1.0 ASN-C:1HB 0.10230 HC | |
1333 1.0 ASN-C:2HB 0.10230 HC | |
1334 1.0 ASN-C:CG 0.71530 C | |
1335 1.0 ASN-C:OD1 -0.60100 O | |
1336 1.0 ASN-C:ND2 -0.90840 N | |
1337 1.0 ASN-C:1HD2 0.41500 H | |
1338 1.0 ASN-C:2HD2 0.41500 H | |
1339 1.0 ASN-C:C 0.80500 C | |
1340 1.0 ASN-C:O -0.81470 O2 | |
1341 1.0 ASN-C:OXT -0.81470 O2 | |
1342 1.0 GLN-C:N -0.38210 N | |
1343 1.0 GLN-C:H 0.26810 H | |
1344 1.0 GLN-C:CA -0.22480 CT | |
1345 1.0 GLN-C:HA 0.12320 H1 | |
1346 1.0 GLN-C:CB -0.06640 CT | |
1347 1.0 GLN-C:1HB 0.04520 HC | |
1348 1.0 GLN-C:2HB 0.04520 HC | |
1349 1.0 GLN-C:CG -0.02100 CT | |
1350 1.0 GLN-C:1HG 0.02030 HC | |
1351 1.0 GLN-C:2HG 0.02030 HC | |
1352 1.0 GLN-C:CD 0.70930 C | |
1353 1.0 GLN-C:OE1 -0.60980 O | |
1354 1.0 GLN-C:NE2 -0.95740 N | |
1355 1.0 GLN-C:1HE2 0.43040 H | |
1356 1.0 GLN-C:2HE2 0.43040 H | |
1357 1.0 GLN-C:C 0.77750 C | |
1358 1.0 GLN-C:O -0.80420 O2 | |
1359 1.0 GLN-C:OXT -0.80420 O2 | |
1360 1.0 ARG-C:N -0.34810 N | |
1361 1.0 ARG-C:H 0.27640 H | |
1362 1.0 ARG-C:CA -0.30680 CT | |
1363 1.0 ARG-C:HA 0.14470 H1 | |
1364 1.0 ARG-C:CB -0.03740 CT | |
1365 1.0 ARG-C:1HB 0.03710 HC | |
1366 1.0 ARG-C:2HB 0.03710 HC | |
1367 1.0 ARG-C:CG 0.07440 CT | |
1368 1.0 ARG-C:1HG 0.01850 HC | |
1369 1.0 ARG-C:2HG 0.01850 HC | |
1370 1.0 ARG-C:CD 0.11140 CT | |
1371 1.0 ARG-C:1HD 0.04680 H1 | |
1372 1.0 ARG-C:2HD 0.04680 H1 | |
1373 1.0 ARG-C:NE -0.55640 N2 | |
1374 1.0 ARG-C:HE 0.34790 H | |
1375 1.0 ARG-C:CZ 0.83680 CA | |
1376 1.0 ARG-C:NH1 -0.87370 N2 | |
1377 1.0 ARG-C:1HH1 0.44930 H | |
1378 1.0 ARG-C:2HH1 0.44930 H | |
1379 1.0 ARG-C:NH2 -0.87370 N2 | |
1380 1.0 ARG-C:1HH2 0.44930 H | |
1381 1.0 ARG-C:2HH2 0.44930 H | |
1382 1.0 ARG-C:C 0.85570 C | |
1383 1.0 ARG-C:O -0.82660 O2 | |
1384 1.0 ARG-C:OXT -0.82660 O2 | |
1385 1.0 HIS-C:N -0.34810 N | |
1386 1.0 HIS-C:H 0.27640 H | |
1387 1.0 HIS-C:CA -0.14450 CT | |
1388 1.0 HIS-C:HA 0.11150 H1 | |
1389 1.0 HIS-C:CB -0.08000 CT | |
1390 1.0 HIS-C:1HB 0.08680 HC | |
1391 1.0 HIS-C:2HB 0.08680 HC | |
1392 1.0 HIS-C:CG 0.02980 CC | |
1393 1.0 HIS-C:ND1 -0.15010 NA | |
1394 1.0 HIS-C:HD1 0.38830 H | |
1395 1.0 HIS-C:CE1 -0.02510 CR | |
1396 1.0 HIS-C:HE1 0.26940 H5 | |
1397 1.0 HIS-C:NE2 -0.16830 NA | |
1398 1.0 HIS-C:CD2 -0.12560 CW | |
1399 1.0 HIS-C:HD2 0.23360 H4 | |
1400 1.0 HIS-C:C 0.80320 C | |
1401 1.0 HIS-C:O -0.81770 O2 | |
1402 1.0 HIS-C:OXT -0.81770 O2 | |
1403 1.0 HIS-C:N -0.34810 N | |
1404 1.0 HIS-C:H 0.27640 H | |
1405 1.0 HIS-C:CA -0.14450 CT | |
1406 1.0 HIS-C:HA 0.11150 H1 | |
1407 1.0 HIS-C:CB -0.08000 CT | |
1408 1.0 HIS-C:1HB 0.08680 HC | |
1409 1.0 HIS-C:2HB 0.08680 HC | |
1410 1.0 HIS-C:CG 0.02980 CC | |
1411 1.0 HIS-C:ND1 -0.15010 NA | |
1412 1.0 HIS-C:CE1 -0.02510 CR | |
1413 1.0 HIS-C:HE1 0.26940 H5 | |
1414 1.0 HIS-C:NE2 -0.16830 NA | |
1415 1.0 HIS-C:HE2 0.39130 H | |
1416 1.0 HIS-C:CD2 -0.12560 CW | |
1417 1.0 HIS-C:HD2 0.23360 H4 | |
1418 1.0 HIS-C:C 0.80320 C | |
1419 1.0 HIS-C:O -0.81770 O2 | |
1420 1.0 HIS-C:OXT -0.81770 O2 | |
1421 1.0 HIS-C:N -0.34810 N | |
1422 1.0 HIS-C:H 0.27640 H | |
1423 1.0 HIS-C:CA -0.14450 CT | |
1424 1.0 HIS-C:HA 0.11150 H1 | |
1425 1.0 HIS-C:CB -0.08000 CT | |
1426 1.0 HIS-C:1HB 0.08680 HC | |
1427 1.0 HIS-C:2HB 0.08680 HC | |
1428 1.0 HIS-C:CG 0.02980 CC | |
1429 1.0 HIS-C:ND1 -0.15010 NA | |
1430 1.0 HIS-C:HD1 0.38830 H | |
1431 1.0 HIS-C:CE1 -0.02510 CR | |
1432 1.0 HIS-C:HE1 0.26940 H5 | |
1433 1.0 HIS-C:NE2 -0.16830 NA | |
1434 1.0 HIS-C:HE2 0.39130 H | |
1435 1.0 HIS-C:CD2 -0.12560 CW | |
1436 1.0 HIS-C:HD2 0.23360 H4 | |
1437 1.0 HIS-C:C 0.80320 C | |
1438 1.0 HIS-C:O -0.81770 O2 | |
1439 1.0 HIS-C:OXT -0.81770 O2 | |
1440 1.0 TRP-C:N -0.38210 N | |
1441 1.0 TRP-C:H 0.26810 H | |
1442 1.0 TRP-C:CA -0.20840 CT | |
1443 1.0 TRP-C:HA 0.12720 H1 | |
1444 1.0 TRP-C:CB -0.07420 CT | |
1445 1.0 TRP-C:1HB 0.04970 HC | |
1446 1.0 TRP-C:2HB 0.04970 HC | |
1447 1.0 TRP-C:CG -0.07960 C* | |
1448 1.0 TRP-C:CD1 -0.18080 CW | |
1449 1.0 TRP-C:HD1 0.20430 H4 | |
1450 1.0 TRP-C:NE1 -0.33160 NA | |
1451 1.0 TRP-C:HE1 0.34130 H | |
1452 1.0 TRP-C:CE2 0.12220 CN | |
1453 1.0 TRP-C:CZ2 -0.25940 CA | |
1454 1.0 TRP-C:HZ2 0.15670 HA | |
1455 1.0 TRP-C:CH2 -0.10200 CA | |
1456 1.0 TRP-C:HH2 0.14010 HA | |
1457 1.0 TRP-C:CZ3 -0.22870 CA | |
1458 1.0 TRP-C:HZ3 0.15070 HA | |
1459 1.0 TRP-C:CE3 -0.18370 CA | |
1460 1.0 TRP-C:HE3 0.14910 HA | |
1461 1.0 TRP-C:CD2 0.10780 CB | |
1462 1.0 TRP-C:C 0.76580 C | |
1463 1.0 TRP-C:O -0.80110 O2 | |
1464 1.0 TRP-C:OXT -0.80110 O2 | |
1465 1.0 PHE-C:N -0.38210 N | |
1466 1.0 PHE-C:H 0.26810 H | |
1467 1.0 PHE-C:CA -0.18250 CT | |
1468 1.0 PHE-C:HA 0.10980 H1 | |
1469 1.0 PHE-C:CB -0.09590 CT | |
1470 1.0 PHE-C:1HB 0.04430 HC | |
1471 1.0 PHE-C:2HB 0.04430 HC | |
1472 1.0 PHE-C:CG 0.05520 CA | |
1473 1.0 PHE-C:CD1 -0.13000 CA | |
1474 1.0 PHE-C:HD1 0.14080 HA | |
1475 1.0 PHE-C:CE1 -0.18470 CA | |
1476 1.0 PHE-C:HE1 0.14610 HA | |
1477 1.0 PHE-C:CZ -0.09440 CA | |
1478 1.0 PHE-C:HZ 0.12800 HA | |
1479 1.0 PHE-C:CE2 -0.18470 CA | |
1480 1.0 PHE-C:HE2 0.14610 HA | |
1481 1.0 PHE-C:CD2 -0.13000 CA | |
1482 1.0 PHE-C:HD2 0.14080 HA | |
1483 1.0 PHE-C:C 0.76600 C | |
1484 1.0 PHE-C:O -0.80260 O2 | |
1485 1.0 PHE-C:OXT -0.80260 O2 | |
1486 1.0 TYR-C:N -0.38210 N | |
1487 1.0 TYR-C:H 0.26810 H | |
1488 1.0 TYR-C:CA -0.20150 CT | |
1489 1.0 TYR-C:HA 0.10920 H1 | |
1490 1.0 TYR-C:CB -0.07520 CT | |
1491 1.0 TYR-C:1HB 0.04900 HC | |
1492 1.0 TYR-C:2HB 0.04900 HC | |
1493 1.0 TYR-C:CG 0.02430 CA | |
1494 1.0 TYR-C:CD1 -0.19220 CA | |
1495 1.0 TYR-C:HD1 0.17800 HA | |
1496 1.0 TYR-C:CE1 -0.24580 CA | |
1497 1.0 TYR-C:HE1 0.16730 HA | |
1498 1.0 TYR-C:CZ 0.33950 C | |
1499 1.0 TYR-C:OH -0.56430 OH | |
1500 1.0 TYR-C:HH 0.40170 HO | |
1501 1.0 TYR-C:CE2 -0.24580 CA | |
1502 1.0 TYR-C:HE2 0.16730 HA | |
1503 1.0 TYR-C:CD2 -0.19220 CA | |
1504 1.0 TYR-C:HD2 0.17800 HA | |
1505 1.0 TYR-C:C 0.78170 C | |
1506 1.0 TYR-C:O -0.80700 O2 | |
1507 1.0 TYR-C:OXT -0.80700 O2 | |
1508 1.0 GLU-C:N -0.51920 N | |
1509 1.0 GLU-C:H 0.30550 H | |
1510 1.0 GLU-C:CA -0.20590 CT | |
1511 1.0 GLU-C:HA 0.13990 H1 | |
1512 1.0 GLU-C:CB 0.00710 CT | |
1513 1.0 GLU-C:1HB -0.00780 HC | |
1514 1.0 GLU-C:2HB -0.00780 HC | |
1515 1.0 GLU-C:CG 0.06750 CT | |
1516 1.0 GLU-C:1HG -0.05480 HC | |
1517 1.0 GLU-C:2HG -0.05480 HC | |
1518 1.0 GLU-C:CD 0.81830 C | |
1519 1.0 GLU-C:OE1 -0.82200 O2 | |
1520 1.0 GLU-C:OE2 -0.82200 O2 | |
1521 1.0 GLU-C:C 0.74200 C | |
1522 1.0 GLU-C:O -0.79300 O2 | |
1523 1.0 GLU-C:OXT -0.79300 O2 | |
1524 1.0 ASP-C:N -0.51920 N | |
1525 1.0 ASP-C:H 0.30550 H | |
1526 1.0 ASP-C:CA -0.18170 CT | |
1527 1.0 ASP-C:HA 0.10460 H1 | |
1528 1.0 ASP-C:CB -0.06770 CT | |
1529 1.0 ASP-C:1HB -0.02120 HC | |
1530 1.0 ASP-C:2HB -0.02120 HC | |
1531 1.0 ASP-C:CG 0.88510 C | |
1532 1.0 ASP-C:OD1 -0.81620 O2 | |
1533 1.0 ASP-C:OD2 -0.81620 O2 | |
1534 1.0 ASP-C:C 0.72560 C | |
1535 1.0 ASP-C:O -0.78870 O2 | |
1536 1.0 ASP-C:OXT -0.78870 O2 | |
1537 1.0 LYS-C:N -0.34810 N | |
1538 1.0 LYS-C:H 0.27640 H | |
1539 1.0 LYS-C:CA -0.29030 CT | |
1540 1.0 LYS-C:HA 0.14380 H1 | |
1541 1.0 LYS-C:CB -0.05380 CT | |
1542 1.0 LYS-C:1HB 0.04820 HC | |
1543 1.0 LYS-C:2HB 0.04820 HC | |
1544 1.0 LYS-C:CG 0.02270 CT | |
1545 1.0 LYS-C:1HG 0.01340 HC | |
1546 1.0 LYS-C:2HG 0.01340 HC | |
1547 1.0 LYS-C:CD -0.03920 CT | |
1548 1.0 LYS-C:1HD 0.06110 HC | |
1549 1.0 LYS-C:2HD 0.06110 HC | |
1550 1.0 LYS-C:CE -0.01760 CT | |
1551 1.0 LYS-C:1HE 0.11210 HP | |
1552 1.0 LYS-C:2HE 0.11210 HP | |
1553 1.0 LYS-C:NZ -0.37410 N3 | |
1554 1.0 LYS-C:1HZ 0.33740 H | |
1555 1.0 LYS-C:2HZ 0.33740 H | |
1556 1.0 LYS-C:3HZ 0.33740 H | |
1557 1.0 LYS-C:C 0.84880 C | |
1558 1.0 LYS-C:O -0.82520 O2 | |
1559 1.0 LYS-C:OXT -0.82520 O2 | |
1560 1.0 PRO-C:N -0.28020 N | |
1561 1.0 PRO-C:CD 0.04340 CT | |
1562 1.0 PRO-C:1HD 0.03310 H1 | |
1563 1.0 PRO-C:2HD 0.03310 H1 | |
1564 1.0 PRO-C:CG 0.04660 CT | |
1565 1.0 PRO-C:1HG 0.01720 HC | |
1566 1.0 PRO-C:2HG 0.01720 HC | |
1567 1.0 PRO-C:CB -0.05430 CT | |
1568 1.0 PRO-C:1HB 0.03810 HC | |
1569 1.0 PRO-C:2HB 0.03810 HC | |
1570 1.0 PRO-C:CA -0.13360 CT | |
1571 1.0 PRO-C:HA 0.07760 H1 | |
1572 1.0 PRO-C:C 0.66310 C | |
1573 1.0 PRO-C:O -0.76970 O2 | |
1574 1.0 PRO-C:OXT -0.76970 O2 | |
1575 1.0 CYS-C:N -0.38210 N | |
1576 1.0 CYS-C:H 0.26810 H | |
1577 1.0 CYS-C:CA -0.16350 CT | |
1578 1.0 CYS-C:HA 0.13960 H1 | |
1579 1.0 CYS-C:CB -0.19960 CT | |
1580 1.0 CYS-C:1HB 0.14370 H1 | |
1581 1.0 CYS-C:2HB 0.14370 H1 | |
1582 1.0 CYS-C:SG -0.31020 SH | |
1583 1.0 CYS-C:HSG 0.20680 HS | |
1584 1.0 CYS-C:C 0.74970 C | |
1585 1.0 CYS-C:O -0.79810 O2 | |
1586 1.0 CYS-C:OXT -0.79810 O2 | |
1587 1.0 CYS-CS:N -0.38210 N | |
1588 1.0 CYS-CS:H 0.26810 H | |
1589 1.0 CYS-CS:CA -0.13180 CT | |
1590 1.0 CYS-CS:HA 0.09380 H1 | |
1591 1.0 CYS-CS:CB -0.19430 CT | |
1592 1.0 CYS-CS:1HB 0.12280 H1 | |
1593 1.0 CYS-CS:2HB 0.12280 H1 | |
1594 1.0 CYS-CS:SG -0.05290 S | |
1595 1.0 CYS-CS:C 0.76180 C | |
1596 1.0 CYS-CS:O -0.80410 O2 | |
1597 1.0 CYS-CS:OXT -0.80410 O2 | |
1598 1.0 MET-C:N -0.38210 N | |
1599 1.0 MET-C:H 0.26810 H | |
1600 1.0 MET-C:CA -0.25970 CT | |
1601 1.0 MET-C:HA 0.12770 H1 | |
1602 1.0 MET-C:CB -0.02360 CT | |
1603 1.0 MET-C:1HB 0.04800 HC | |
1604 1.0 MET-C:2HB 0.04800 HC | |
1605 1.0 MET-C:CG 0.04920 CT | |
1606 1.0 MET-C:1HG 0.03170 H1 | |
1607 1.0 MET-C:2HG 0.03170 H1 | |
1608 1.0 MET-C:SD -0.26920 S | |
1609 1.0 MET-C:CE -0.03760 CT | |
1610 1.0 MET-C:1HE 0.06250 H1 | |
1611 1.0 MET-C:2HE 0.06250 H1 | |
1612 1.0 MET-C:3HE 0.06250 H1 | |
1613 1.0 MET-C:C 0.80130 C | |
1614 1.0 MET-C:O -0.81050 O2 | |
1615 1.0 MET-C:OXT -0.81050 O2 | |
1616 1.0 CA:CA 2.00000 C0 | |
1617 1.0 MG:MG 2.00000 MG | |
1618 1.0 CH4-M:C 0.00000 CT | |
1619 1.0 CH4-M:1H 0.00000 H1 | |
1620 1.0 CH4-M:2H 0.00000 H1 | |
1621 1.0 CH4-M:3H 0.00000 H1 | |
1622 1.0 CH4-M:4H 0.00000 H1 | |
1623 1.0 PCA:N -0.720984 N | |
1624 1.0 PCA:H 0.374677 H | |
1625 1.0 PCA:CA -0.025874 CT | |
1626 1.0 PCA:C 0.865161 C | |
1627 1.0 PCA:O -0.798202 O | |
1628 1.0 PCA:CB 0.114954 CT | |
1629 1.0 PCA:CG -0.126748 CT | |
1630 1.0 PCA:CD 0.770356 C | |
1631 1.0 PCA:OE -0.682912 O | |
1632 1.0 PCA:HA 0.039708 H1 | |
1633 1.0 PCA:1HB 0.000266 HC | |
1634 1.0 PCA:2HB -0.031861 HC | |
1635 1.0 PCA:1HG 0.034072 HC | |
1636 1.0 PCA:2HG 0.025655 HC | |
1637 1.0 PCA:OXT -0.838268 O | |
1638 1.0 PCA-N:N -0.720984 N | |
1639 1.0 PCA-N:H 0.374677 H | |
1640 1.0 PCA-N:CA -0.025874 CT | |
1641 1.0 PCA-N:C 0.865161 C | |
1642 1.0 PCA-N:O -0.798202 O | |
1643 1.0 PCA-N:CB 0.114954 CT | |
1644 1.0 PCA-N:CG -0.126748 CT | |
1645 1.0 PCA-N:CD 0.770356 C | |
1646 1.0 PCA-N:OE -0.682912 O | |
1647 1.0 PCA-N:HA 0.039708 H1 | |
1648 1.0 PCA-N:1HB 0.000266 HC | |
1649 1.0 PCA-N:2HB -0.031861 HC | |
1650 1.0 PCA-N:1HG 0.034072 HC | |
1651 1.0 PCA-N:2HG 0.025655 HC | |
1652 1.0 PCA-M:N -0.720984 N | |
1653 1.0 PCA-M:H 0.374677 H | |
1654 1.0 PCA-M:CA -0.025874 CT | |
1655 1.0 PCA-M:C 0.865161 C | |
1656 1.0 PCA-M:O -0.798202 O | |
1657 1.0 PCA-M:CB 0.114954 CT | |
1658 1.0 PCA-M:CG -0.126748 CT | |
1659 1.0 PCA-M:CD 0.770356 C | |
1660 1.0 PCA-M:OE -0.682912 O | |
1661 1.0 PCA-M:HA 0.039708 H1 | |
1662 1.0 PCA-M:1HB 0.000266 HC | |
1663 1.0 PCA-M:2HB -0.031861 HC | |
1664 1.0 PCA-M:1HG 0.034072 HC | |
1665 1.0 PCA-M:2HG 0.025655 HC | |
1666 1.0 PCA-M:OXT -0.838268 O |