Showing NP-Card for Salivaricin B (NP0006820)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:44:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006820 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Salivaricin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Salivaricin B belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Salivaricin B is found in Streptococcus and Streptococcus salivarius. It was first documented in 2007 (PMID: 17194838). Based on a literature review a significant number of articles have been published on Salivaricin B (PMID: 31923428) (PMID: 27920580) (PMID: 27526944) (PMID: 26077762). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006820 (Salivaricin B)
Mrv1652307012119073D
376380 0 0 0 0 999 V2000
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M END
3D MOL for NP0006820 (Salivaricin B)
RDKit 3D
376380 0 0 0 0 0 0 0 0999 V2000
2.6879 -0.1845 8.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -0.2484 6.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 0.8774 5.9747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4306 0.9487 6.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 0.8635 4.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4844 1.0463 4.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -0.0515 3.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -1.1682 3.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -0.1078 3.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1179 -1.4253 3.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.1056 3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8629 -1.5548 4.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1810 -5.2979 3.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5552 -5.9839 2.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3443 -5.8893 4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5875 -7.2446 3.7892 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5932 -8.2386 3.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 -7.9576 4.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8990 -9.6267 3.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3555 0.9337 2.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7493 1.0140 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4390 2.2985 3.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0006820 (Salivaricin B)
Mrv1652307012119073D
376380 0 0 0 0 999 V2000
2.6879 -0.1845 8.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -0.2484 6.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8626 0.8774 5.9747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4306 0.9487 6.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 0.8635 4.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4844 1.0463 4.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -0.0515 3.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -1.1682 3.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -0.1078 3.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1179 -1.4253 3.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.1056 3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8629 -1.5548 4.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 -3.4719 3.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7022 -3.9816 3.8525 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1810 -5.2979 3.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5552 -5.9839 2.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3443 -5.8893 4.2482 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.8990 -9.6267 3.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.3555 0.9337 2.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7493 1.0140 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1962 1.8341 3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6699 9.3228 3.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4385 8.1923 3.6663 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8635 8.0872 3.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6542 6.6629 4.1445 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3700 6.5625 3.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 9.3889 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5650 9.4506 0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 9.4410 -0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3702 10.1351 -1.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4864 11.5827 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 12.4980 -1.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 11.9292 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 8.0251 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8339 6.0364 -2.5058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4479 5.8459 -3.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7887 5.1960 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
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24219 1 0 0 0 0
24220 1 0 0 0 0
24221 1 0 0 0 0
25222 1 0 0 0 0
25223 1 0 0 0 0
25224 1 0 0 0 0
28225 1 0 0 0 0
29226 1 1 0 0 0
30227 1 0 0 0 0
30228 1 0 0 0 0
31229 1 0 0 0 0
31230 1 0 0 0 0
33231 1 0 0 0 0
33232 1 0 0 0 0
37233 1 0 0 0 0
38234 1 1 0 0 0
41235 1 0 0 0 0
42236 1 1 0 0 0
45237 1 0 0 0 0
46238 1 1 0 0 0
47239 1 0 0 0 0
47240 1 0 0 0 0
48241 1 0 0 0 0
51242 1 0 0 0 0
52243 1 6 0 0 0
53244 1 0 0 0 0
53245 1 0 0 0 0
55246 1 0 0 0 0
57247 1 0 0 0 0
58248 1 0 0 0 0
61249 1 0 0 0 0
62250 1 6 0 0 0
63251 1 0 0 0 0
63252 1 0 0 0 0
64253 1 0 0 0 0
64254 1 0 0 0 0
67255 1 0 0 0 0
70256 1 0 0 0 0
71257 1 1 0 0 0
72258 1 0 0 0 0
72259 1 0 0 0 0
73260 1 0 0 0 0
76261 1 0 0 0 0
77262 1 1 0 0 0
78263 1 0 0 0 0
78264 1 0 0 0 0
79265 1 0 0 0 0
79266 1 0 0 0 0
80267 1 0 0 0 0
80268 1 0 0 0 0
81269 1 0 0 0 0
83270 1 0 0 0 0
84271 1 0 0 0 0
84272 1 0 0 0 0
87273 1 0 0 0 0
88274 1 1 0 0 0
89275 1 0 0 0 0
89276 1 0 0 0 0
90277 1 0 0 0 0
90278 1 0 0 0 0
92279 1 0 0 0 0
92280 1 0 0 0 0
92281 1 0 0 0 0
95282 1 0 0 0 0
96283 1 1 0 0 0
97284 1 0 0 0 0
97285 1 0 0 0 0
99286 1 0 0 0 0
99287 1 0 0 0 0
103288 1 0 0 0 0
104289 1 1 0 0 0
105290 1 0 0 0 0
105291 1 0 0 0 0
106292 1 0 0 0 0
109293 1 0 0 0 0
110294 1 6 0 0 0
111295 1 0 0 0 0
111296 1 0 0 0 0
113297 1 0 0 0 0
114298 1 0 0 0 0
116299 1 0 0 0 0
117300 1 0 0 0 0
118301 1 0 0 0 0
119302 1 0 0 0 0
123303 1 0 0 0 0
124304 1 1 0 0 0
125305 1 0 0 0 0
125306 1 0 0 0 0
126307 1 0 0 0 0
126308 1 0 0 0 0
128309 1 0 0 0 0
128310 1 0 0 0 0
132311 1 0 0 0 0
133312 1 6 0 0 0
134313 1 0 0 0 0
134314 1 0 0 0 0
136315 1 0 0 0 0
137316 1 0 0 0 0
138317 1 0 0 0 0
139318 1 0 0 0 0
140319 1 0 0 0 0
143320 1 0 0 0 0
144321 1 1 0 0 0
145322 1 0 0 0 0
145323 1 0 0 0 0
146324 1 1 0 0 0
147325 1 0 0 0 0
147326 1 0 0 0 0
147327 1 0 0 0 0
148328 1 0 0 0 0
148329 1 0 0 0 0
148330 1 0 0 0 0
151331 1 0 0 0 0
152332 1 6 0 0 0
153333 1 0 0 0 0
153334 1 0 0 0 0
155335 1 0 0 0 0
156336 1 0 0 0 0
157337 1 0 0 0 0
158338 1 0 0 0 0
159339 1 0 0 0 0
162340 1 0 0 0 0
163341 1 6 0 0 0
166342 1 0 0 0 0
167343 1 6 0 0 0
168344 1 0 0 0 0
168345 1 0 0 0 0
169346 1 0 0 0 0
172347 1 0 0 0 0
173348 1 1 0 0 0
174349 1 0 0 0 0
174350 1 0 0 0 0
175351 1 0 0 0 0
178352 1 0 0 0 0
179353 1 1 0 0 0
180354 1 0 0 0 0
180355 1 0 0 0 0
181356 1 0 0 0 0
184357 1 0 0 0 0
185358 1 1 0 0 0
186359 1 0 0 0 0
186360 1 0 0 0 0
186361 1 0 0 0 0
187362 1 0 0 0 0
188363 1 6 0 0 0
189364 1 0 0 0 0
189365 1 0 0 0 0
189366 1 0 0 0 0
190367 1 0 0 0 0
190368 1 0 0 0 0
191369 1 0 0 0 0
191370 1 0 0 0 0
191371 1 0 0 0 0
192372 1 6 0 0 0
193373 1 0 0 0 0
193374 1 0 0 0 0
193375 1 0 0 0 0
194376 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006820
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])O[H])C([H])([H])S[H])C([H])([H])S[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])S[H]
> <INCHI_IDENTIFIER>
InChI=1S/C120H182N34O36S4/c1-12-59(7)94(151-114(184)93(58(5)6)150-91(165)49-131-90(164)48-130-89(163)45-121)115(185)137-71(31-34-87(123)161)102(172)153-97(62(10)159)118(188)152-95(60(8)13-2)116(186)145-81(51-156)110(180)142-78(43-66-47-127-56-132-66)106(176)135-72(32-35-92(166)167)100(170)147-83(53-191)111(181)133-69(29-22-37-128-120(125)126)98(168)136-73(36-38-194-11)101(171)143-79(44-88(124)162)107(177)144-80(50-155)109(179)141-77(42-65-46-129-68-28-21-20-27-67(65)68)105(175)134-70(30-33-86(122)160)99(169)139-75(40-63-23-16-14-17-24-63)104(174)138-74(39-57(3)4)103(173)140-76(41-64-25-18-15-19-26-64)108(178)154-96(61(9)158)117(187)149-85(55-193)113(183)148-84(54-192)112(182)146-82(52-157)119(189)190/h14-21,23-28,46-47,56-62,69-85,93-97,129,155-159,191-193H,12-13,22,29-45,48-55,121H2,1-11H3,(H2,122,160)(H2,123,161)(H2,124,162)(H,127,132)(H,130,163)(H,131,164)(H,133,181)(H,134,175)(H,135,176)(H,136,168)(H,137,185)(H,138,174)(H,139,169)(H,140,173)(H,141,179)(H,142,180)(H,143,171)(H,144,177)(H,145,186)(H,146,182)(H,147,170)(H,148,183)(H,149,187)(H,150,165)(H,151,184)(H,152,188)(H,153,172)(H,154,178)(H,166,167)(H,189,190)(H4,125,126,128)/t59-,60-,61+,62+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-,95-,96-,97-/m0/s1
> <INCHI_KEY>
WYCRECCWGWCUHS-KABIMGDMSA-N
> <FORMULA>
C120H182N34O36S4
> <MOLECULAR_WEIGHT>
2805.22
> <EXACT_MASS>
2803.233883012
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
376
> <JCHEM_AVERAGE_POLARIZABILITY>
287.0723533981876
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
43
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-methylbutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-{[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-18.7883036271138
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.652255110996874
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.01419681319458
> <JCHEM_PKA_STRONGEST_BASIC>
11.8768254748933
> <JCHEM_POLAR_SURFACE_AREA>
1135.8100000000002
> <JCHEM_REFRACTIVITY>
708.6435000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
90
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-methylbutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]-4-{[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006820 (Salivaricin B)
RDKit 3D
376380 0 0 0 0 0 0 0 0999 V2000
2.6879 -0.1845 8.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -0.2484 6.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 0.8774 5.9747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4306 0.9487 6.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 0.8635 4.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4844 1.0463 4.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -0.0515 3.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -1.1682 3.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -0.1078 3.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1179 -1.4253 3.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.1056 3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8629 -1.5548 4.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 -3.4719 3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7022 -3.9816 3.8525 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1810 -5.2979 3.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5552 -5.9839 2.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3443 -5.8893 4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5875 -7.2446 3.7892 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5932 -8.2386 3.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 -7.9576 4.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8990 -9.6267 3.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8188 -10.5235 3.7176 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3555 0.9337 2.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7493 1.0140 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4390 2.2985 3.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 1.8341 3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 3.0633 3.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 1.3823 3.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 2.1490 2.5731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8102 2.6706 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4899 1.6613 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 2.3512 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 1.8048 -2.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 3.5357 -1.1993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 1.5141 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 0.5345 3.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 1.8958 2.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.2135 2.5878 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0287 0.0497 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 -0.6683 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1963 -0.2831 1.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3787 -1.4586 0.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7315 -1.1361 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 0.0331 -1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 -1.6946 -2.3328 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -0.9832 -3.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6103 -1.7920 -4.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 -2.9873 -4.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5596 0.3090 -3.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7152 0.4533 -3.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 1.3175 -4.3758 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 2.6187 -4.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2900 2.6411 -5.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6023 2.1225 -7.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5244 0.8463 -7.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8084 0.8811 -8.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 2.1734 -8.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 2.9043 -7.9579 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 3.3897 -3.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2053 2.7260 -2.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 4.7914 -3.5214 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2905 5.6243 -2.4171 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4024 4.9711 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6294 4.6873 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 3.9850 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6941 3.6158 -1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3123 3.7170 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 6.0038 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0217 5.4836 -1.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 6.8254 -0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 6.9960 0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1193 8.1942 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2316 9.5930 -0.4037 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 7.3829 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7057 7.7511 2.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 7.3147 2.1369 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8690 7.6443 3.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8030 6.3770 4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 6.6635 5.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0859 7.6570 6.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 7.8948 7.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5040 6.8879 8.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 7.0017 9.7404 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 5.7622 8.6477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 8.0959 3.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 7.3144 2.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2660 9.1392 3.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 9.3228 3.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4385 8.1923 3.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 8.0872 3.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 6.6629 4.1445 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3700 6.5625 3.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 9.3889 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 9.3820 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 9.4506 0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 9.4410 -0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3702 10.1351 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 11.5827 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 12.4980 -1.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 11.9292 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 8.0251 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 7.1579 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 7.4518 -2.4310 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 6.0364 -2.5058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4479 5.8459 -3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 6.4386 -4.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 5.1960 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 5.5199 -4.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 3.9913 -2.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 3.0483 -3.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5799 3.6292 -3.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5043 2.6427 -3.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7575 2.4617 -5.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 1.4020 -5.3666 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8887 0.9085 -4.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 -0.1498 -3.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8506 -0.4664 -2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1765 0.2928 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 1.3413 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2262 1.6559 -3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 1.7733 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 1.9175 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1515 0.5384 -3.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 -0.7828 -2.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9404 -0.9038 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006820 (Salivaricin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.688 -0.185 8.079 0.00 0.00 C+0 HETATM 2 C UNK 0 2.640 -0.248 6.571 0.00 0.00 C+0 HETATM 3 C UNK 0 1.863 0.877 5.975 0.00 0.00 C+0 HETATM 4 C UNK 0 0.431 0.949 6.366 0.00 0.00 C+0 HETATM 5 C UNK 0 2.089 0.864 4.452 0.00 0.00 C+0 HETATM 6 N UNK 0 3.484 1.046 4.218 0.00 0.00 N+0 HETATM 7 C UNK 0 4.302 -0.052 3.807 0.00 0.00 C+0 HETATM 8 O UNK 0 3.670 -1.168 3.643 0.00 0.00 O+0 HETATM 9 C UNK 0 5.724 -0.108 3.546 0.00 0.00 C+0 HETATM 10 N UNK 0 6.118 -1.425 3.080 0.00 0.00 N+0 HETATM 11 C UNK 0 7.204 -2.106 3.652 0.00 0.00 C+0 HETATM 12 O UNK 0 7.863 -1.555 4.576 0.00 0.00 O+0 HETATM 13 C UNK 0 7.560 -3.472 3.159 0.00 0.00 C+0 HETATM 14 N UNK 0 8.702 -3.982 3.853 0.00 0.00 N+0 HETATM 15 C UNK 0 9.181 -5.298 3.581 0.00 0.00 C+0 HETATM 16 O UNK 0 8.555 -5.984 2.709 0.00 0.00 O+0 HETATM 17 C UNK 0 10.344 -5.889 4.248 0.00 0.00 C+0 HETATM 18 N UNK 0 10.588 -7.245 3.789 0.00 0.00 N+0 HETATM 19 C UNK 0 9.593 -8.239 3.954 0.00 0.00 C+0 HETATM 20 O UNK 0 8.487 -7.958 4.491 0.00 0.00 O+0 HETATM 21 C UNK 0 9.899 -9.627 3.475 0.00 0.00 C+0 HETATM 22 N UNK 0 8.819 -10.524 3.718 0.00 0.00 N+0 HETATM 23 C UNK 0 6.356 0.934 2.703 0.00 0.00 C+0 HETATM 24 C UNK 0 5.749 1.014 1.327 0.00 0.00 C+0 HETATM 25 C UNK 0 6.439 2.299 3.293 0.00 0.00 C+0 HETATM 26 C UNK 0 1.196 1.834 3.805 0.00 0.00 C+0 HETATM 27 O UNK 0 1.416 3.063 3.755 0.00 0.00 O+0 HETATM 28 N UNK 0 -0.007 1.382 3.192 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.035 2.149 2.573 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.810 2.671 1.206 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.490 1.661 0.143 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.411 2.351 -1.186 0.00 0.00 C+0 HETATM 33 N UNK 0 0.091 1.805 -2.366 0.00 0.00 N+0 HETATM 34 O UNK 0 -0.856 3.536 -1.199 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.353 1.514 2.823 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.390 0.535 3.622 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.582 1.896 2.260 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.850 1.214 2.588 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.029 0.050 1.699 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.990 -0.668 1.525 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.196 -0.283 1.075 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.379 -1.459 0.191 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.731 -1.136 -1.110 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.037 0.033 -1.022 0.00 0.00 O+0 HETATM 45 N UNK 0 -5.665 -1.695 -2.333 0.00 0.00 N+0 HETATM 46 C UNK 0 -4.848 -0.983 -3.356 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.610 -1.792 -4.568 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.931 -2.987 -4.381 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.560 0.309 -3.672 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.715 0.453 -3.303 0.00 0.00 O+0 HETATM 51 N UNK 0 -4.856 1.317 -4.376 0.00 0.00 N+0 HETATM 52 C UNK 0 -5.359 2.619 -4.704 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.290 2.641 -5.857 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.602 2.123 -7.104 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.524 0.846 -7.538 0.00 0.00 C+0 HETATM 56 N UNK 0 -4.808 0.881 -8.685 0.00 0.00 N+0 HETATM 57 C UNK 0 -4.446 2.173 -8.960 0.00 0.00 C+0 HETATM 58 N UNK 0 -4.953 2.904 -7.958 0.00 0.00 N+0 HETATM 59 C UNK 0 -5.843 3.390 -3.505 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.205 2.726 -2.513 0.00 0.00 O+0 HETATM 61 N UNK 0 -5.865 4.791 -3.521 0.00 0.00 N+0 HETATM 62 C UNK 0 -6.290 5.624 -2.417 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.402 4.971 -1.592 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.629 4.687 -2.399 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.582 3.985 -1.479 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.694 3.616 -1.931 0.00 0.00 O+0 HETATM 67 O UNK 0 -9.312 3.717 -0.153 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.162 6.004 -1.594 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.022 5.484 -1.971 0.00 0.00 O+0 HETATM 70 N UNK 0 -5.039 6.825 -0.456 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.755 6.996 0.161 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.119 8.194 -0.625 0.00 0.00 C+0 HETATM 73 S UNK 0 -4.232 9.593 -0.404 0.00 0.00 S+0 HETATM 74 C UNK 0 -3.666 7.383 1.571 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.706 7.751 2.170 0.00 0.00 O+0 HETATM 76 N UNK 0 -2.386 7.315 2.137 0.00 0.00 N+0 HETATM 77 C UNK 0 -1.869 7.644 3.423 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.803 6.377 4.278 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.265 6.664 5.636 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.086 7.657 6.420 0.00 0.00 C+0 HETATM 81 N UNK 0 -1.513 7.895 7.741 0.00 0.00 N+0 HETATM 82 C UNK 0 -1.504 6.888 8.733 0.00 0.00 C+0 HETATM 83 N UNK 0 -2.290 7.002 9.740 0.00 0.00 N+0 HETATM 84 N UNK 0 -0.654 5.762 8.648 0.00 0.00 N+0 HETATM 85 C UNK 0 -0.463 8.096 3.139 0.00 0.00 C+0 HETATM 86 O UNK 0 0.083 7.314 2.249 0.00 0.00 O+0 HETATM 87 N UNK 0 0.266 9.139 3.637 0.00 0.00 N+0 HETATM 88 C UNK 0 1.670 9.323 3.068 0.00 0.00 C+0 HETATM 89 C UNK 0 2.438 8.192 3.666 0.00 0.00 C+0 HETATM 90 C UNK 0 3.864 8.087 3.273 0.00 0.00 C+0 HETATM 91 S UNK 0 4.654 6.663 4.144 0.00 0.00 S+0 HETATM 92 C UNK 0 6.370 6.563 3.566 0.00 0.00 C+0 HETATM 93 C UNK 0 1.532 9.389 1.626 0.00 0.00 C+0 HETATM 94 O UNK 0 0.345 9.382 1.122 0.00 0.00 O+0 HETATM 95 N UNK 0 2.565 9.451 0.700 0.00 0.00 N+0 HETATM 96 C UNK 0 2.306 9.441 -0.760 0.00 0.00 C+0 HETATM 97 C UNK 0 3.370 10.135 -1.479 0.00 0.00 C+0 HETATM 98 C UNK 0 3.486 11.583 -1.060 0.00 0.00 C+0 HETATM 99 N UNK 0 4.333 12.498 -1.682 0.00 0.00 N+0 HETATM 100 O UNK 0 2.760 11.929 -0.097 0.00 0.00 O+0 HETATM 101 C UNK 0 2.136 8.025 -1.135 0.00 0.00 C+0 HETATM 102 O UNK 0 2.059 7.158 -0.177 0.00 0.00 O+0 HETATM 103 N UNK 0 2.036 7.452 -2.431 0.00 0.00 N+0 HETATM 104 C UNK 0 1.834 6.036 -2.506 0.00 0.00 C+0 HETATM 105 C UNK 0 0.448 5.846 -3.152 0.00 0.00 C+0 HETATM 106 O UNK 0 0.480 6.439 -4.396 0.00 0.00 O+0 HETATM 107 C UNK 0 2.789 5.196 -3.241 0.00 0.00 C+0 HETATM 108 O UNK 0 3.155 5.520 -4.378 0.00 0.00 O+0 HETATM 109 N UNK 0 3.287 3.991 -2.610 0.00 0.00 N+0 HETATM 110 C UNK 0 4.163 3.048 -3.204 0.00 0.00 C+0 HETATM 111 C UNK 0 5.580 3.629 -3.297 0.00 0.00 C+0 HETATM 112 C UNK 0 6.504 2.643 -3.896 0.00 0.00 C+0 HETATM 113 C UNK 0 6.758 2.462 -5.241 0.00 0.00 C+0 HETATM 114 N UNK 0 7.599 1.402 -5.367 0.00 0.00 N+0 HETATM 115 C UNK 0 7.889 0.909 -4.179 0.00 0.00 C+0 HETATM 116 C UNK 0 8.699 -0.150 -3.830 0.00 0.00 C+0 HETATM 117 C UNK 0 8.851 -0.466 -2.485 0.00 0.00 C+0 HETATM 118 C UNK 0 8.177 0.293 -1.524 0.00 0.00 C+0 HETATM 119 C UNK 0 7.374 1.341 -1.881 0.00 0.00 C+0 HETATM 120 C UNK 0 7.226 1.656 -3.225 0.00 0.00 C+0 HETATM 121 C UNK 0 4.157 1.773 -2.423 0.00 0.00 C+0 HETATM 122 O UNK 0 4.153 1.918 -1.182 0.00 0.00 O+0 HETATM 123 N UNK 0 4.152 0.538 -3.042 0.00 0.00 N+0 HETATM 124 C UNK 0 4.177 -0.783 -2.378 0.00 0.00 C+0 HETATM 125 C UNK 0 2.940 -0.904 -1.500 0.00 0.00 C+0 HETATM 126 C UNK 0 2.908 -2.193 -0.769 0.00 0.00 C+0 HETATM 127 C UNK 0 1.711 -2.236 0.174 0.00 0.00 C+0 HETATM 128 N UNK 0 1.470 -3.400 0.933 0.00 0.00 N+0 HETATM 129 O UNK 0 0.954 -1.279 0.280 0.00 0.00 O+0 HETATM 130 C UNK 0 4.238 -1.788 -3.393 0.00 0.00 C+0 HETATM 131 O UNK 0 4.359 -1.323 -4.633 0.00 0.00 O+0 HETATM 132 N UNK 0 4.168 -3.160 -3.340 0.00 0.00 N+0 HETATM 133 C UNK 0 4.150 -3.821 -4.747 0.00 0.00 C+0 HETATM 134 C UNK 0 4.835 -5.076 -4.520 0.00 0.00 C+0 HETATM 135 C UNK 0 5.119 -5.957 -5.664 0.00 0.00 C+0 HETATM 136 C UNK 0 6.344 -5.767 -6.298 0.00 0.00 C+0 HETATM 137 C UNK 0 6.753 -6.530 -7.357 0.00 0.00 C+0 HETATM 138 C UNK 0 5.875 -7.508 -7.763 0.00 0.00 C+0 HETATM 139 C UNK 0 4.654 -7.746 -7.181 0.00 0.00 C+0 HETATM 140 C UNK 0 4.286 -6.931 -6.101 0.00 0.00 C+0 HETATM 141 C UNK 0 2.726 -3.723 -5.035 0.00 0.00 C+0 HETATM 142 O UNK 0 2.101 -3.142 -3.966 0.00 0.00 O+0 HETATM 143 N UNK 0 1.855 -4.029 -6.048 0.00 0.00 N+0 HETATM 144 C UNK 0 0.408 -3.619 -5.745 0.00 0.00 C+0 HETATM 145 C UNK 0 0.007 -2.747 -6.880 0.00 0.00 C+0 HETATM 146 C UNK 0 -1.335 -2.081 -6.761 0.00 0.00 C+0 HETATM 147 C UNK 0 -1.203 -1.171 -5.531 0.00 0.00 C+0 HETATM 148 C UNK 0 -1.511 -1.100 -7.933 0.00 0.00 C+0 HETATM 149 C UNK 0 -0.290 -4.936 -5.713 0.00 0.00 C+0 HETATM 150 O UNK 0 -0.137 -5.626 -6.779 0.00 0.00 O+0 HETATM 151 N UNK 0 -1.019 -5.369 -4.601 0.00 0.00 N+0 HETATM 152 C UNK 0 -1.702 -6.554 -4.375 0.00 0.00 C+0 HETATM 153 C UNK 0 -1.160 -7.907 -4.576 0.00 0.00 C+0 HETATM 154 C UNK 0 -0.737 -8.321 -5.936 0.00 0.00 C+0 HETATM 155 C UNK 0 -1.716 -8.554 -6.880 0.00 0.00 C+0 HETATM 156 C UNK 0 -1.401 -9.043 -8.112 0.00 0.00 C+0 HETATM 157 C UNK 0 -0.081 -9.316 -8.438 0.00 0.00 C+0 HETATM 158 C UNK 0 0.891 -9.081 -7.493 0.00 0.00 C+0 HETATM 159 C UNK 0 0.559 -8.575 -6.227 0.00 0.00 C+0 HETATM 160 C UNK 0 -2.582 -6.633 -3.139 0.00 0.00 C+0 HETATM 161 O UNK 0 -3.428 -5.728 -3.023 0.00 0.00 O+0 HETATM 162 N UNK 0 -2.410 -7.666 -2.232 0.00 0.00 N+0 HETATM 163 C UNK 0 -3.144 -7.995 -1.033 0.00 0.00 C+0 HETATM 164 C UNK 0 -3.521 -6.840 -0.191 0.00 0.00 C+0 HETATM 165 O UNK 0 -3.162 -5.695 -0.500 0.00 0.00 O+0 HETATM 166 N UNK 0 -4.318 -6.966 1.003 0.00 0.00 N+0 HETATM 167 C UNK 0 -4.765 -5.908 1.819 0.00 0.00 C+0 HETATM 168 C UNK 0 -6.129 -6.148 2.467 0.00 0.00 C+0 HETATM 169 S UNK 0 -7.400 -6.397 1.220 0.00 0.00 S+0 HETATM 170 C UNK 0 -3.886 -5.546 2.998 0.00 0.00 C+0 HETATM 171 O UNK 0 -2.908 -6.247 3.247 0.00 0.00 O+0 HETATM 172 N UNK 0 -4.245 -4.416 3.744 0.00 0.00 N+0 HETATM 173 C UNK 0 -3.526 -3.913 4.896 0.00 0.00 C+0 HETATM 174 C UNK 0 -2.673 -2.781 4.396 0.00 0.00 C+0 HETATM 175 S UNK 0 -1.677 -2.079 5.699 0.00 0.00 S+0 HETATM 176 C UNK 0 -4.472 -3.526 5.948 0.00 0.00 C+0 HETATM 177 O UNK 0 -5.357 -4.427 6.237 0.00 0.00 O+0 HETATM 178 N UNK 0 -4.543 -2.317 6.667 0.00 0.00 N+0 HETATM 179 C UNK 0 -5.515 -2.035 7.705 0.00 0.00 C+0 HETATM 180 C UNK 0 -5.228 -0.779 8.432 0.00 0.00 C+0 HETATM 181 O UNK 0 -3.984 -0.785 9.092 0.00 0.00 O+0 HETATM 182 C UNK 0 -6.888 -1.851 7.070 0.00 0.00 C+0 HETATM 183 O UNK 0 -6.974 -2.038 5.848 0.00 0.00 O+0 HETATM 184 O UNK 0 -7.931 -1.498 7.853 0.00 0.00 O+0 HETATM 185 C UNK 0 -2.358 -9.046 -0.354 0.00 0.00 C+0 HETATM 186 C UNK 0 -2.867 -9.697 0.875 0.00 0.00 C+0 HETATM 187 O UNK 0 -2.227 -10.131 -1.295 0.00 0.00 O+0 HETATM 188 C UNK 0 -7.779 -1.834 0.032 0.00 0.00 C+0 HETATM 189 C UNK 0 -7.944 -3.050 -0.830 0.00 0.00 C+0 HETATM 190 C UNK 0 -8.499 -2.081 1.349 0.00 0.00 C+0 HETATM 191 C UNK 0 -9.951 -2.455 1.158 0.00 0.00 C+0 HETATM 192 C UNK 0 -5.996 2.166 2.667 0.00 0.00 C+0 HETATM 193 C UNK 0 -7.260 1.522 3.224 0.00 0.00 C+0 HETATM 194 O UNK 0 -5.708 3.189 3.619 0.00 0.00 O+0 HETATM 195 H UNK 0 1.816 0.332 8.486 0.00 0.00 H+0 HETATM 196 H UNK 0 2.722 -1.215 8.473 0.00 0.00 H+0 HETATM 197 H UNK 0 3.656 0.274 8.420 0.00 0.00 H+0 HETATM 198 H UNK 0 2.153 -1.242 6.327 0.00 0.00 H+0 HETATM 199 H UNK 0 3.677 -0.314 6.223 0.00 0.00 H+0 HETATM 200 H UNK 0 2.360 1.822 6.381 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.252 0.998 5.502 0.00 0.00 H+0 HETATM 202 H UNK 0 0.117 0.148 7.073 0.00 0.00 H+0 HETATM 203 H UNK 0 0.224 1.900 6.942 0.00 0.00 H+0 HETATM 204 H UNK 0 1.801 -0.181 4.138 0.00 0.00 H+0 HETATM 205 H UNK 0 3.956 1.968 4.331 0.00 0.00 H+0 HETATM 206 H UNK 0 6.252 -0.006 4.565 0.00 0.00 H+0 HETATM 207 H UNK 0 5.549 -1.837 2.294 0.00 0.00 H+0 HETATM 208 H UNK 0 7.771 -3.486 2.067 0.00 0.00 H+0 HETATM 209 H UNK 0 6.727 -4.187 3.355 0.00 0.00 H+0 HETATM 210 H UNK 0 9.193 -3.414 4.549 0.00 0.00 H+0 HETATM 211 H UNK 0 11.283 -5.302 4.030 0.00 0.00 H+0 HETATM 212 H UNK 0 10.245 -5.872 5.340 0.00 0.00 H+0 HETATM 213 H UNK 0 11.504 -7.453 3.343 0.00 0.00 H+0 HETATM 214 H UNK 0 10.836 -9.940 4.019 0.00 0.00 H+0 HETATM 215 H UNK 0 10.159 -9.572 2.392 0.00 0.00 H+0 HETATM 216 H UNK 0 8.806 -10.953 4.653 0.00 0.00 H+0 HETATM 217 H UNK 0 8.488 -11.079 2.935 0.00 0.00 H+0 HETATM 218 H UNK 0 7.449 0.631 2.489 0.00 0.00 H+0 HETATM 219 H UNK 0 5.836 2.062 0.927 0.00 0.00 H+0 HETATM 220 H UNK 0 4.649 0.840 1.465 0.00 0.00 H+0 HETATM 221 H UNK 0 6.201 0.345 0.591 0.00 0.00 H+0 HETATM 222 H UNK 0 6.468 2.293 4.397 0.00 0.00 H+0 HETATM 223 H UNK 0 5.717 3.018 2.850 0.00 0.00 H+0 HETATM 224 H UNK 0 7.445 2.739 2.994 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.129 0.309 3.215 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.018 3.143 3.205 0.00 0.00 H+0 HETATM 227 H UNK 0 0.079 3.358 1.242 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.725 3.247 0.914 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.259 0.911 0.093 0.00 0.00 H+0 HETATM 230 H UNK 0 0.547 1.254 0.312 0.00 0.00 H+0 HETATM 231 H UNK 0 1.052 1.994 -2.761 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.512 1.149 -2.928 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.634 2.678 1.595 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.642 0.838 3.649 0.00 0.00 H+0 HETATM 235 H UNK 0 -7.067 0.273 1.152 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.775 -2.258 0.661 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.109 -2.579 -2.635 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.927 -0.702 -2.836 0.00 0.00 H+0 HETATM 239 H UNK 0 -5.589 -1.983 -5.106 0.00 0.00 H+0 HETATM 240 H UNK 0 -4.012 -1.178 -5.274 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.233 -2.897 -3.711 0.00 0.00 H+0 HETATM 242 H UNK 0 -3.868 1.093 -4.686 0.00 0.00 H+0 HETATM 243 H UNK 0 -4.451 3.241 -5.019 0.00 0.00 H+0 HETATM 244 H UNK 0 -7.243 2.102 -5.664 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.566 3.686 -6.067 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.932 -0.022 -7.092 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.881 2.568 -9.778 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.835 3.962 -7.894 0.00 0.00 H+0 HETATM 249 H UNK 0 -5.542 5.294 -4.398 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.784 6.522 -2.871 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.105 4.103 -1.020 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.730 5.764 -0.834 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.424 4.112 -3.288 0.00 0.00 H+0 HETATM 254 H UNK 0 -9.181 5.642 -2.661 0.00 0.00 H+0 HETATM 255 H UNK 0 -10.039 3.877 0.537 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.869 7.300 -0.073 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.070 6.135 -0.125 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.144 7.878 -1.674 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.102 8.369 -0.246 0.00 0.00 H+0 HETATM 260 H UNK 0 -4.322 10.023 0.929 0.00 0.00 H+0 HETATM 261 H UNK 0 -1.623 6.910 1.465 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.460 8.363 3.930 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.125 5.666 3.773 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.848 6.016 4.364 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.178 6.875 5.645 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.369 5.690 6.218 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.113 7.285 6.604 0.00 0.00 H+0 HETATM 268 H UNK 0 -2.186 8.638 5.905 0.00 0.00 H+0 HETATM 269 H UNK 0 -1.095 8.807 8.005 0.00 0.00 H+0 HETATM 270 H UNK 0 -2.374 6.342 10.515 0.00 0.00 H+0 HETATM 271 H UNK 0 0.366 5.846 8.524 0.00 0.00 H+0 HETATM 272 H UNK 0 -1.016 4.774 8.712 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.016 9.801 4.339 0.00 0.00 H+0 HETATM 274 H UNK 0 2.004 10.273 3.513 0.00 0.00 H+0 HETATM 275 H UNK 0 2.378 8.344 4.804 0.00 0.00 H+0 HETATM 276 H UNK 0 1.888 7.221 3.543 0.00 0.00 H+0 HETATM 277 H UNK 0 3.971 7.807 2.200 0.00 0.00 H+0 HETATM 278 H UNK 0 4.448 8.982 3.499 0.00 0.00 H+0 HETATM 279 H UNK 0 6.880 7.547 3.564 0.00 0.00 H+0 HETATM 280 H UNK 0 6.429 6.159 2.542 0.00 0.00 H+0 HETATM 281 H UNK 0 6.997 5.919 4.224 0.00 0.00 H+0 HETATM 282 H UNK 0 3.550 9.529 0.951 0.00 0.00 H+0 HETATM 283 H UNK 0 1.295 9.955 -0.831 0.00 0.00 H+0 HETATM 284 H UNK 0 3.208 10.096 -2.597 0.00 0.00 H+0 HETATM 285 H UNK 0 4.369 9.647 -1.345 0.00 0.00 H+0 HETATM 286 H UNK 0 4.571 12.462 -2.713 0.00 0.00 H+0 HETATM 287 H UNK 0 4.784 13.283 -1.171 0.00 0.00 H+0 HETATM 288 H UNK 0 2.110 8.035 -3.265 0.00 0.00 H+0 HETATM 289 H UNK 0 1.782 5.625 -1.458 0.00 0.00 H+0 HETATM 290 H UNK 0 0.225 4.785 -3.292 0.00 0.00 H+0 HETATM 291 H UNK 0 -0.259 6.344 -2.459 0.00 0.00 H+0 HETATM 292 H UNK 0 1.302 6.847 -4.669 0.00 0.00 H+0 HETATM 293 H UNK 0 2.943 3.828 -1.619 0.00 0.00 H+0 HETATM 294 H UNK 0 3.836 2.852 -4.235 0.00 0.00 H+0 HETATM 295 H UNK 0 5.529 4.590 -3.809 0.00 0.00 H+0 HETATM 296 H UNK 0 5.922 3.829 -2.247 0.00 0.00 H+0 HETATM 297 H UNK 0 6.383 3.026 -6.098 0.00 0.00 H+0 HETATM 298 H UNK 0 7.948 1.056 -6.315 0.00 0.00 H+0 HETATM 299 H UNK 0 9.232 -0.766 -4.546 0.00 0.00 H+0 HETATM 300 H UNK 0 9.472 -1.280 -2.145 0.00 0.00 H+0 HETATM 301 H UNK 0 8.287 0.073 -0.463 0.00 0.00 H+0 HETATM 302 H UNK 0 6.860 1.944 -1.168 0.00 0.00 H+0 HETATM 303 H UNK 0 4.123 0.492 -4.115 0.00 0.00 H+0 HETATM 304 H UNK 0 5.011 -0.752 -1.672 0.00 0.00 H+0 HETATM 305 H UNK 0 2.986 -0.066 -0.770 0.00 0.00 H+0 HETATM 306 H UNK 0 2.028 -0.788 -2.156 0.00 0.00 H+0 HETATM 307 H UNK 0 2.722 -3.084 -1.443 0.00 0.00 H+0 HETATM 308 H UNK 0 3.787 -2.356 -0.151 0.00 0.00 H+0 HETATM 309 H UNK 0 1.633 -3.449 1.960 0.00 0.00 H+0 HETATM 310 H UNK 0 1.111 -4.255 0.430 0.00 0.00 H+0 HETATM 311 H UNK 0 4.164 -3.803 -2.587 0.00 0.00 H+0 HETATM 312 H UNK 0 4.724 -3.126 -5.411 0.00 0.00 H+0 HETATM 313 H UNK 0 4.308 -5.641 -3.699 0.00 0.00 H+0 HETATM 314 H UNK 0 5.838 -4.822 -4.030 0.00 0.00 H+0 HETATM 315 H UNK 0 7.021 -4.972 -5.941 0.00 0.00 H+0 HETATM 316 H UNK 0 7.721 -6.387 -7.856 0.00 0.00 H+0 HETATM 317 H UNK 0 6.189 -8.127 -8.608 0.00 0.00 H+0 HETATM 318 H UNK 0 4.026 -8.532 -7.559 0.00 0.00 H+0 HETATM 319 H UNK 0 3.332 -7.098 -5.637 0.00 0.00 H+0 HETATM 320 H UNK 0 2.005 -4.466 -6.938 0.00 0.00 H+0 HETATM 321 H UNK 0 0.394 -3.146 -4.807 0.00 0.00 H+0 HETATM 322 H UNK 0 -0.022 -3.322 -7.854 0.00 0.00 H+0 HETATM 323 H UNK 0 0.742 -1.891 -7.005 0.00 0.00 H+0 HETATM 324 H UNK 0 -2.190 -2.768 -6.674 0.00 0.00 H+0 HETATM 325 H UNK 0 -1.867 -0.316 -5.671 0.00 0.00 H+0 HETATM 326 H UNK 0 -0.152 -0.787 -5.468 0.00 0.00 H+0 HETATM 327 H UNK 0 -1.426 -1.668 -4.590 0.00 0.00 H+0 HETATM 328 H UNK 0 -1.658 -1.662 -8.854 0.00 0.00 H+0 HETATM 329 H UNK 0 -2.306 -0.377 -7.683 0.00 0.00 H+0 HETATM 330 H UNK 0 -0.540 -0.516 -7.948 0.00 0.00 H+0 HETATM 331 H UNK 0 -1.041 -4.639 -3.789 0.00 0.00 H+0 HETATM 332 H UNK 0 -2.522 -6.528 -5.260 0.00 0.00 H+0 HETATM 333 H UNK 0 -1.998 -8.634 -4.335 0.00 0.00 H+0 HETATM 334 H UNK 0 -0.293 -8.067 -3.892 0.00 0.00 H+0 HETATM 335 H UNK 0 -2.771 -8.356 -6.681 0.00 0.00 H+0 HETATM 336 H UNK 0 -2.143 -9.248 -8.898 0.00 0.00 H+0 HETATM 337 H UNK 0 0.159 -9.711 -9.434 0.00 0.00 H+0 HETATM 338 H UNK 0 1.926 -9.295 -7.716 0.00 0.00 H+0 HETATM 339 H UNK 0 1.349 -8.413 -5.537 0.00 0.00 H+0 HETATM 340 H UNK 0 -1.572 -8.321 -2.463 0.00 0.00 H+0 HETATM 341 H UNK 0 -4.142 -8.410 -1.376 0.00 0.00 H+0 HETATM 342 H UNK 0 -4.591 -7.947 1.264 0.00 0.00 H+0 HETATM 343 H UNK 0 -4.790 -4.979 1.178 0.00 0.00 H+0 HETATM 344 H UNK 0 -6.083 -7.002 3.167 0.00 0.00 H+0 HETATM 345 H UNK 0 -6.444 -5.271 3.081 0.00 0.00 H+0 HETATM 346 H UNK 0 -8.530 -6.957 1.883 0.00 0.00 H+0 HETATM 347 H UNK 0 -5.107 -3.850 3.467 0.00 0.00 H+0 HETATM 348 H UNK 0 -2.834 -4.755 5.180 0.00 0.00 H+0 HETATM 349 H UNK 0 -1.965 -3.130 3.598 0.00 0.00 H+0 HETATM 350 H UNK 0 -3.354 -2.039 3.914 0.00 0.00 H+0 HETATM 351 H UNK 0 -1.616 -2.873 6.867 0.00 0.00 H+0 HETATM 352 H UNK 0 -3.868 -1.554 6.454 0.00 0.00 H+0 HETATM 353 H UNK 0 -5.695 -2.879 8.394 0.00 0.00 H+0 HETATM 354 H UNK 0 -5.262 0.093 7.712 0.00 0.00 H+0 HETATM 355 H UNK 0 -5.989 -0.521 9.194 0.00 0.00 H+0 HETATM 356 H UNK 0 -3.226 -0.746 8.459 0.00 0.00 H+0 HETATM 357 H UNK 0 -8.053 -1.784 8.834 0.00 0.00 H+0 HETATM 358 H UNK 0 -1.295 -8.716 -0.153 0.00 0.00 H+0 HETATM 359 H UNK 0 -3.925 -10.034 0.822 0.00 0.00 H+0 HETATM 360 H UNK 0 -2.679 -9.158 1.797 0.00 0.00 H+0 HETATM 361 H UNK 0 -2.313 -10.702 0.996 0.00 0.00 H+0 HETATM 362 H UNK 0 -1.299 -10.149 -1.623 0.00 0.00 H+0 HETATM 363 H UNK 0 -8.355 -1.019 -0.533 0.00 0.00 H+0 HETATM 364 H UNK 0 -8.730 -3.706 -0.358 0.00 0.00 H+0 HETATM 365 H UNK 0 -8.230 -2.817 -1.875 0.00 0.00 H+0 HETATM 366 H UNK 0 -7.053 -3.704 -0.858 0.00 0.00 H+0 HETATM 367 H UNK 0 -8.484 -1.121 1.906 0.00 0.00 H+0 HETATM 368 H UNK 0 -8.025 -2.914 1.915 0.00 0.00 H+0 HETATM 369 H UNK 0 -10.133 -3.544 1.085 0.00 0.00 H+0 HETATM 370 H UNK 0 -10.446 -2.168 2.144 0.00 0.00 H+0 HETATM 371 H UNK 0 -10.490 -1.850 0.415 0.00 0.00 H+0 HETATM 372 H UNK 0 -6.156 2.674 1.711 0.00 0.00 H+0 HETATM 373 H UNK 0 -8.089 1.767 2.562 0.00 0.00 H+0 HETATM 374 H UNK 0 -7.556 1.987 4.227 0.00 0.00 H+0 HETATM 375 H UNK 0 -7.090 0.476 3.477 0.00 0.00 H+0 HETATM 376 H UNK 0 -6.445 3.849 3.498 0.00 0.00 H+0 CONECT 1 2 195 196 197 CONECT 2 1 3 198 199 CONECT 3 2 4 5 200 CONECT 4 3 201 202 203 CONECT 5 3 6 26 204 CONECT 6 5 7 205 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 23 206 CONECT 10 9 11 207 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 208 209 CONECT 14 13 15 210 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 211 212 CONECT 18 17 19 213 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 214 215 CONECT 22 21 216 217 CONECT 23 9 24 25 218 CONECT 24 23 219 220 221 CONECT 25 23 222 223 224 CONECT 26 5 27 28 CONECT 27 26 CONECT 28 26 29 225 CONECT 29 28 30 35 226 CONECT 30 29 31 227 228 CONECT 31 30 32 229 230 CONECT 32 31 33 34 CONECT 33 32 231 232 CONECT 34 32 CONECT 35 29 36 37 CONECT 36 35 CONECT 37 35 38 233 CONECT 38 37 39 192 234 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 235 CONECT 42 41 43 188 236 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 237 CONECT 46 45 47 49 238 CONECT 47 46 48 239 240 CONECT 48 47 241 CONECT 49 46 50 51 CONECT 50 49 CONECT 51 49 52 242 CONECT 52 51 53 59 243 CONECT 53 52 54 244 245 CONECT 54 53 55 58 CONECT 55 54 56 246 CONECT 56 55 57 CONECT 57 56 58 247 CONECT 58 57 54 248 CONECT 59 52 60 61 CONECT 60 59 CONECT 61 59 62 249 CONECT 62 61 63 68 250 CONECT 63 62 64 251 252 CONECT 64 63 65 253 254 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 255 CONECT 68 62 69 70 CONECT 69 68 CONECT 70 68 71 256 CONECT 71 70 72 74 257 CONECT 72 71 73 258 259 CONECT 73 72 260 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 77 261 CONECT 77 76 78 85 262 CONECT 78 77 79 263 264 CONECT 79 78 80 265 266 CONECT 80 79 81 267 268 CONECT 81 80 82 269 CONECT 82 81 83 84 CONECT 83 82 270 CONECT 84 82 271 272 CONECT 85 77 86 87 CONECT 86 85 CONECT 87 85 88 273 CONECT 88 87 89 93 274 CONECT 89 88 90 275 276 CONECT 90 89 91 277 278 CONECT 91 90 92 CONECT 92 91 279 280 281 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 96 282 CONECT 96 95 97 101 283 CONECT 97 96 98 284 285 CONECT 98 97 99 100 CONECT 99 98 286 287 CONECT 100 98 CONECT 101 96 102 103 CONECT 102 101 CONECT 103 101 104 288 CONECT 104 103 105 107 289 CONECT 105 104 106 290 291 CONECT 106 105 292 CONECT 107 104 108 109 CONECT 108 107 CONECT 109 107 110 293 CONECT 110 109 111 121 294 CONECT 111 110 112 295 296 CONECT 112 111 113 120 CONECT 113 112 114 297 CONECT 114 113 115 298 CONECT 115 114 116 120 CONECT 116 115 117 299 CONECT 117 116 118 300 CONECT 118 117 119 301 CONECT 119 118 120 302 CONECT 120 119 112 115 CONECT 121 110 122 123 CONECT 122 121 CONECT 123 121 124 303 CONECT 124 123 125 130 304 CONECT 125 124 126 305 306 CONECT 126 125 127 307 308 CONECT 127 126 128 129 CONECT 128 127 309 310 CONECT 129 127 CONECT 130 124 131 132 CONECT 131 130 CONECT 132 130 133 311 CONECT 133 132 134 141 312 CONECT 134 133 135 313 314 CONECT 135 134 136 140 CONECT 136 135 137 315 CONECT 137 136 138 316 CONECT 138 137 139 317 CONECT 139 138 140 318 CONECT 140 139 135 319 CONECT 141 133 142 143 CONECT 142 141 CONECT 143 141 144 320 CONECT 144 143 145 149 321 CONECT 145 144 146 322 323 CONECT 146 145 147 148 324 CONECT 147 146 325 326 327 CONECT 148 146 328 329 330 CONECT 149 144 150 151 CONECT 150 149 CONECT 151 149 152 331 CONECT 152 151 153 160 332 CONECT 153 152 154 333 334 CONECT 154 153 155 159 CONECT 155 154 156 335 CONECT 156 155 157 336 CONECT 157 156 158 337 CONECT 158 157 159 338 CONECT 159 158 154 339 CONECT 160 152 161 162 CONECT 161 160 CONECT 162 160 163 340 CONECT 163 162 164 185 341 CONECT 164 163 165 166 CONECT 165 164 CONECT 166 164 167 342 CONECT 167 166 168 170 343 CONECT 168 167 169 344 345 CONECT 169 168 346 CONECT 170 167 171 172 CONECT 171 170 CONECT 172 170 173 347 CONECT 173 172 174 176 348 CONECT 174 173 175 349 350 CONECT 175 174 351 CONECT 176 173 177 178 CONECT 177 176 CONECT 178 176 179 352 CONECT 179 178 180 182 353 CONECT 180 179 181 354 355 CONECT 181 180 356 CONECT 182 179 183 184 CONECT 183 182 CONECT 184 182 357 CONECT 185 163 186 187 358 CONECT 186 185 359 360 361 CONECT 187 185 362 CONECT 188 42 189 190 363 CONECT 189 188 364 365 366 CONECT 190 188 191 367 368 CONECT 191 190 369 370 371 CONECT 192 38 193 194 372 CONECT 193 192 373 374 375 CONECT 194 192 376 CONECT 195 1 CONECT 196 1 CONECT 197 1 CONECT 198 2 CONECT 199 2 CONECT 200 3 CONECT 201 4 CONECT 202 4 CONECT 203 4 CONECT 204 5 CONECT 205 6 CONECT 206 9 CONECT 207 10 CONECT 208 13 CONECT 209 13 CONECT 210 14 CONECT 211 17 CONECT 212 17 CONECT 213 18 CONECT 214 21 CONECT 215 21 CONECT 216 22 CONECT 217 22 CONECT 218 23 CONECT 219 24 CONECT 220 24 CONECT 221 24 CONECT 222 25 CONECT 223 25 CONECT 224 25 CONECT 225 28 CONECT 226 29 CONECT 227 30 CONECT 228 30 CONECT 229 31 CONECT 230 31 CONECT 231 33 CONECT 232 33 CONECT 233 37 CONECT 234 38 CONECT 235 41 CONECT 236 42 CONECT 237 45 CONECT 238 46 CONECT 239 47 CONECT 240 47 CONECT 241 48 CONECT 242 51 CONECT 243 52 CONECT 244 53 CONECT 245 53 CONECT 246 55 CONECT 247 57 CONECT 248 58 CONECT 249 61 CONECT 250 62 CONECT 251 63 CONECT 252 63 CONECT 253 64 CONECT 254 64 CONECT 255 67 CONECT 256 70 CONECT 257 71 CONECT 258 72 CONECT 259 72 CONECT 260 73 CONECT 261 76 CONECT 262 77 CONECT 263 78 CONECT 264 78 CONECT 265 79 CONECT 266 79 CONECT 267 80 CONECT 268 80 CONECT 269 81 CONECT 270 83 CONECT 271 84 CONECT 272 84 CONECT 273 87 CONECT 274 88 CONECT 275 89 CONECT 276 89 CONECT 277 90 CONECT 278 90 CONECT 279 92 CONECT 280 92 CONECT 281 92 CONECT 282 95 CONECT 283 96 CONECT 284 97 CONECT 285 97 CONECT 286 99 CONECT 287 99 CONECT 288 103 CONECT 289 104 CONECT 290 105 CONECT 291 105 CONECT 292 106 CONECT 293 109 CONECT 294 110 CONECT 295 111 CONECT 296 111 CONECT 297 113 CONECT 298 114 CONECT 299 116 CONECT 300 117 CONECT 301 118 CONECT 302 119 CONECT 303 123 CONECT 304 124 CONECT 305 125 CONECT 306 125 CONECT 307 126 CONECT 308 126 CONECT 309 128 CONECT 310 128 CONECT 311 132 CONECT 312 133 CONECT 313 134 CONECT 314 134 CONECT 315 136 CONECT 316 137 CONECT 317 138 CONECT 318 139 CONECT 319 140 CONECT 320 143 CONECT 321 144 CONECT 322 145 CONECT 323 145 CONECT 324 146 CONECT 325 147 CONECT 326 147 CONECT 327 147 CONECT 328 148 CONECT 329 148 CONECT 330 148 CONECT 331 151 CONECT 332 152 CONECT 333 153 CONECT 334 153 CONECT 335 155 CONECT 336 156 CONECT 337 157 CONECT 338 158 CONECT 339 159 CONECT 340 162 CONECT 341 163 CONECT 342 166 CONECT 343 167 CONECT 344 168 CONECT 345 168 CONECT 346 169 CONECT 347 172 CONECT 348 173 CONECT 349 174 CONECT 350 174 CONECT 351 175 CONECT 352 178 CONECT 353 179 CONECT 354 180 CONECT 355 180 CONECT 356 181 CONECT 357 184 CONECT 358 185 CONECT 359 186 CONECT 360 186 CONECT 361 186 CONECT 362 187 CONECT 363 188 CONECT 364 189 CONECT 365 189 CONECT 366 189 CONECT 367 190 CONECT 368 190 CONECT 369 191 CONECT 370 191 CONECT 371 191 CONECT 372 192 CONECT 373 193 CONECT 374 193 CONECT 375 193 CONECT 376 194 MASTER 0 0 0 0 0 0 0 0 376 0 760 0 END SMILES for NP0006820 (Salivaricin B)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])O[H])C([H])([H])S[H])C([H])([H])S[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])S[H] INCHI for NP0006820 (Salivaricin B)InChI=1S/C120H182N34O36S4/c1-12-59(7)94(151-114(184)93(58(5)6)150-91(165)49-131-90(164)48-130-89(163)45-121)115(185)137-71(31-34-87(123)161)102(172)153-97(62(10)159)118(188)152-95(60(8)13-2)116(186)145-81(51-156)110(180)142-78(43-66-47-127-56-132-66)106(176)135-72(32-35-92(166)167)100(170)147-83(53-191)111(181)133-69(29-22-37-128-120(125)126)98(168)136-73(36-38-194-11)101(171)143-79(44-88(124)162)107(177)144-80(50-155)109(179)141-77(42-65-46-129-68-28-21-20-27-67(65)68)105(175)134-70(30-33-86(122)160)99(169)139-75(40-63-23-16-14-17-24-63)104(174)138-74(39-57(3)4)103(173)140-76(41-64-25-18-15-19-26-64)108(178)154-96(61(9)158)117(187)149-85(55-193)113(183)148-84(54-192)112(182)146-82(52-157)119(189)190/h14-21,23-28,46-47,56-62,69-85,93-97,129,155-159,191-193H,12-13,22,29-45,48-55,121H2,1-11H3,(H2,122,160)(H2,123,161)(H2,124,162)(H,127,132)(H,130,163)(H,131,164)(H,133,181)(H,134,175)(H,135,176)(H,136,168)(H,137,185)(H,138,174)(H,139,169)(H,140,173)(H,141,179)(H,142,180)(H,143,171)(H,144,177)(H,145,186)(H,146,182)(H,147,170)(H,148,183)(H,149,187)(H,150,165)(H,151,184)(H,152,188)(H,153,172)(H,154,178)(H,166,167)(H,189,190)(H4,125,126,128)/t59-,60-,61+,62+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-,95-,96-,97-/m0/s1 3D Structure for NP0006820 (Salivaricin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C120H182N34O36S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2805.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2803.23388 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-methylbutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-{[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-methylbutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]-4-{[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C120H182N34O36S4/c1-12-59(7)94(151-114(184)93(58(5)6)150-91(165)49-131-90(164)48-130-89(163)45-121)115(185)137-71(31-34-87(123)161)102(172)153-97(62(10)159)118(188)152-95(60(8)13-2)116(186)145-81(51-156)110(180)142-78(43-66-47-127-56-132-66)106(176)135-72(32-35-92(166)167)100(170)147-83(53-191)111(181)133-69(29-22-37-128-120(125)126)98(168)136-73(36-38-194-11)101(171)143-79(44-88(124)162)107(177)144-80(50-155)109(179)141-77(42-65-46-129-68-28-21-20-27-67(65)68)105(175)134-70(30-33-86(122)160)99(169)139-75(40-63-23-16-14-17-24-63)104(174)138-74(39-57(3)4)103(173)140-76(41-64-25-18-15-19-26-64)108(178)154-96(61(9)158)117(187)149-85(55-193)113(183)148-84(54-192)112(182)146-82(52-157)119(189)190/h14-21,23-28,46-47,56-62,69-85,93-97,129,155-159,191-193H,12-13,22,29-45,48-55,121H2,1-11H3,(H2,122,160)(H2,123,161)(H2,124,162)(H,127,132)(H,130,163)(H,131,164)(H,133,181)(H,134,175)(H,135,176)(H,136,168)(H,137,185)(H,138,174)(H,139,169)(H,140,173)(H,141,179)(H,142,180)(H,143,171)(H,144,177)(H,145,186)(H,146,182)(H,147,170)(H,148,183)(H,149,187)(H,150,165)(H,151,184)(H,152,188)(H,153,172)(H,154,178)(H,166,167)(H,189,190)(H4,125,126,128)/t59-,60-,61+,62+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-,95-,96-,97-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WYCRECCWGWCUHS-KABIMGDMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001087 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17326669 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16198259 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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