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comparison CADDSuite-1.6/data/Amber/amber96-docking.ini @ 10:eda78e0f5df6 draft default tip

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author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
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9:488032d372e1 10:eda78e0f5df6
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