A0A3Q0KNV5_SCHMA Loading...

VWFA domain-containing protein

AlphaFold DB , UniProt , Accession A0A3Q0KNV5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 1,051 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M45.1Very low47.8Very low198 Ų198123.3 Ų123.398%0.97558%0.579SS**  0-46.90-85.6-165.8119.600114.3W3 F4 K5M1-W3 PolarHBondContact O-N 3.29Å; M1-F4 PolarHBondContact O-N 3.49Å; M1-K5 PolarHBondContact O-N 3.31Å
2L50Low47.7Very low127 Ų127124.2 Ų124.267%0.66558%0.58SS**Hα-helixtrans-59.3-45.2-176.7-159.380.3000113.5F4 K5 I6L2-F4 VanDerWaalsContact C-N 3.3Å; L2-F4 PolarHBondContact O-N 3.31Å; L2-K5 PolarHBondContact O-N 3.16Å; L2-K5 VanDerWaalsContact O-N 3.15Å; L2-I6 HydrophobicContact CG-CD1 4.43Å; L2-I6 WeakPolarHBondContact O-CG1 3.31Å; L2-I6 PolarHBondContact O-N 3.14Å; L2-I6 VanDerWaalsContact O-N 3.14Å
3W44.5Very low47.7Very low207 Ų207120.3 Ų120.378%0.78457%0.572SS**Hα-helixtrans-63.8-32.6177.6-76.587.4000113.8M1 L7M1-W3 PolarHBondContact O-N 3.29Å; W3-L7 WeakPolarHBondContact O-CB 3.33Å; W3-L7 PolarHBondContact O-N 3.36Å; W3-L7 VanDerWaalsContact O-N 3.16Å
4F39.2Very low47.3Very low114 Ų114122.6 Ų122.650%0.558%0.582SS.*Hα-helixtrans-68.4-38.2175-164.2-101000111.4M1 L2 V8 L438M1-F4 PolarHBondContact O-N 3.49Å; L2-F4 VanDerWaalsContact C-N 3.3Å; L2-F4 PolarHBondContact O-N 3.31Å; F4-V8 HydrophobicContact CD1-CG2 4.24Å; F4-V8 HydrophobicContact CE1-CG2 4.03Å; F4-V8 HydrophobicContact CZ-CG2 4.35Å; F4-V8 VanDerWaalsContact O-CG2 3.26Å; F4-V8 WeakPolarHBondContact O-CG2 3.44Å; F4-V8 PolarHBondContact O-N 3.21Å; F4-V8 VanDerWaalsContact O-N 3.1Å; F4-L438 HydrophobicContact CD2-CD1 3.64Å; F4-L438 HydrophobicContact CE2-CD1 3.23Å; F4-L438 HydrophobicContact CE2-CG 4.49Å; F4-L438 HydrophobicContact CZ-CD1 4.18Å
5K48.5Very low46.9Very low139 Ų139120.1 Ų120.160%0.60457%0.572SS**Hα-helixtrans-64.4-44.5174.9-73.9-172.4173.9-174.90112.2M1 L2 L7 W9M1-K5 PolarHBondContact O-N 3.31Å; L2-K5 PolarHBondContact O-N 3.16Å; L2-K5 VanDerWaalsContact O-N 3.15Å; K5-L7 VanDerWaalsContact C-N 3.32Å; K5-L7 PolarHBondContact O-N 3.19Å; K5-W9 WeakPolarHBondContact O-CB 3.5Å; K5-W9 VanDerWaalsContact O-CD1 3.25Å; K5-W9 PolarHBondContact O-N 3.39Å
6I58Low46.7Very low98 Ų98117.9 Ų117.950%0.50356%0.564SS.*Hα-helixtrans-63.4-40.2-179.3-65.2165.6000111.2L2 W9 S10L2-I6 HydrophobicContact CG-CD1 4.43Å; L2-I6 WeakPolarHBondContact O-CG1 3.31Å; L2-I6 PolarHBondContact O-N 3.14Å; L2-I6 VanDerWaalsContact O-N 3.14Å; I6-W9 PolarHBondContact O-N 3.25Å; I6-S10 PolarHBondContact O-N 2.99Å; I6-S10 VanDerWaalsContact O-N 3.12Å; I6-S10 PolarHBondContact O-OG 2.95Å; I6-S10 VanDerWaalsContact O-OG 3.09Å
7L42.5Very low46.6Very low64 Ų64117.6 Ų117.634%0.33556%0.562SS.*Hα-helixtrans-77.1-34-175.2-150.6144.4000112.2W3 K5 S10 I11 M434W3-L7 WeakPolarHBondContact O-CB 3.33Å; W3-L7 PolarHBondContact O-N 3.36Å; W3-L7 VanDerWaalsContact O-N 3.16Å; K5-L7 VanDerWaalsContact C-N 3.32Å; K5-L7 PolarHBondContact O-N 3.19Å; L7-S10 PolarHBondContact O-OG 3.42Å; L7-I11 HydrophobicContact CD2-CD1 3.6Å; L7-I11 HydrophobicContact CG-CD1 4.39Å; L7-I11 WeakPolarHBondContact O-CD1 3.49Å; L7-I11 WeakPolarHBondContact O-CG1 3.49Å; L7-M434 HydrophobicContact CD2-CE 3.08Å; L7-M434 HydrophobicContact CD2-CG 4.01Å; L7-M434 HydrophobicContact CD2-SD 3.54Å; L7-M434 VanDerWaalsContact CD2-SD 3.54Å
8V47.7Very low46.1Very low68 Ų68114.7 Ų114.741%0.41256%0.556SS.*Hα-helixtrans-65.1-40.7169.2172.40000111.2F4 F12F4-V8 HydrophobicContact CD1-CG2 4.24Å; F4-V8 HydrophobicContact CE1-CG2 4.03Å; F4-V8 HydrophobicContact CZ-CG2 4.35Å; F4-V8 VanDerWaalsContact O-CG2 3.26Å; F4-V8 WeakPolarHBondContact O-CG2 3.44Å; F4-V8 PolarHBondContact O-N 3.21Å; F4-V8 VanDerWaalsContact O-N 3.1Å; V8-F12 WeakPolarHBondContact O-CB 3.45Å; V8-F12 PolarHBondContact O-N 3.26Å
9W52.4Low46.1Very low209 Ų209111.5 Ų111.579%0.79254%0.54SS*.Hα-helixtrans-72.6-26.6-177.2-90.365000114.9K5 I6 P13K5-W9 WeakPolarHBondContact O-CB 3.5Å; K5-W9 VanDerWaalsContact O-CD1 3.25Å; K5-W9 PolarHBondContact O-N 3.39Å; I6-W9 PolarHBondContact O-N 3.25Å; W9-P13 WeakPolarHBondContact O-CD 3.48Å; W9-P13 WeakPolarHBondContact O-CG 3.47Å
10S51.8Low46Very low65 Ų65110.1 Ų110.146%0.45553%0.534SS..Hα-helixtrans-81-27.9178.546.80000113.4I6 L7I6-S10 PolarHBondContact O-N 2.99Å; I6-S10 VanDerWaalsContact O-N 3.12Å; I6-S10 PolarHBondContact O-OG 2.95Å; I6-S10 VanDerWaalsContact O-OG 3.09Å; L7-S10 PolarHBondContact O-OG 3.42Å
11I46.5Very low45.9Very low67 Ų67108.8 Ų108.834%0.34453%0.529SS..Hα-helixtrans-95.2-31.9-173.2-58.8168.6000111.8L7 P13 H14 L15 M434L7-I11 HydrophobicContact CD2-CD1 3.6Å; L7-I11 HydrophobicContact CG-CD1 4.39Å; L7-I11 WeakPolarHBondContact O-CD1 3.49Å; L7-I11 WeakPolarHBondContact O-CG1 3.49Å; I11-P13 VanDerWaalsContact C-CD 3.47Å; I11-H14 PolarHBondContact O-N 2.98Å; I11-L15 HydrophobicContact CG2-CD1 3.59Å; I11-L15 PolarHBondContact O-N 3.43Å; I11-M434 HydrophobicContact CD1-CE 3.83Å; I11-M434 HydrophobicContact CD1-SD 3.79Å
12F46Very low46.1Very low134 Ų134103.2 Ų103.259%0.58850%0.5SS*.Hα-helixtrans-57.4-42.2-179.3-158.3-99.2000114.3V8 L16V8-F12 WeakPolarHBondContact O-CB 3.45Å; V8-F12 PolarHBondContact O-N 3.26Å; F12-L16 HydrophobicContact CD1-CD1 4.41Å; F12-L16 HydrophobicContact CE1-CD1 3.81Å; F12-L16 HydrophobicContact CZ-CD1 4.14Å; F12-L16 WeakPolarHBondContact O-CB 3.4Å; F12-L16 PolarHBondContact O-N 3.27Å
13P48.6Very low46.8Very low74 Ų7499.1 Ų99.148%0.48148%0.479SS..Hα-helixtrans-65.9-41.3-179.2-18.831.2000113W9 I11 L16 Q17W9-P13 WeakPolarHBondContact O-CD 3.48Å; W9-P13 WeakPolarHBondContact O-CG 3.47Å; I11-P13 VanDerWaalsContact C-CD 3.47Å; P13-L16 PolarHBondContact O-N 3.13Å; P13-Q17 WeakPolarHBondContact O-CB 3.26Å; P13-Q17 PolarHBondContact O-N 2.85Å
14H41.7Very low47.9Very low153 Ų15395 Ų9571%0.70847%0.469SS*.Hα-helixtrans-68.2-39.7-178.4-79.9-63000112.5I11 S18I11-H14 PolarHBondContact O-N 2.98Å; H14-S18 PolarHBondContact O-N 3.5Å; H14-S18 PolarHBondContact O-OG 2.9Å
15L40.6Very low49.4Very low84 Ų8495.5 Ų95.544%0.4447%0.473SS..Hα-helixtrans-61.9-50.1171.4-88.2146.5000110.4I11 Q17 S18 F19I11-L15 HydrophobicContact CG2-CD1 3.59Å; I11-L15 PolarHBondContact O-N 3.43Å; L15-Q17 VanDerWaalsContact C-N 3.3Å; L15-Q17 PolarHBondContact O-N 3.41Å; L15-S18 PolarHBondContact O-N 3.42Å; L15-S18 PolarHBondContact O-OG 3.26Å; L15-F19 HydrophobicContact CB-CD2 4.46Å; L15-F19 HydrophobicContact CB-CE2 4.01Å; L15-F19 HydrophobicContact CD2-CE2 3.64Å; L15-F19 HydrophobicContact CD2-CZ 3.9Å; L15-F19 HydrophobicContact CG-CE2 4.46Å; L15-F19 WeakPolarHBondContact O-CD2 3.39Å; L15-F19 WeakPolarHBondContact O-CG 3.4Å; L15-F19 PolarHBondContact O-N 2.87Å
16L43.8Very low50.9Low85 Ų8591 Ų9145%0.44546%0.458SS..Hα-helixtrans-56.9-43.5-179.8-142.486.7000112.1F12 P13 F19 I20F12-L16 HydrophobicContact CD1-CD1 4.41Å; F12-L16 HydrophobicContact CE1-CD1 3.81Å; F12-L16 HydrophobicContact CZ-CD1 4.14Å; F12-L16 WeakPolarHBondContact O-CB 3.4Å; F12-L16 PolarHBondContact O-N 3.27Å; P13-L16 PolarHBondContact O-N 3.13Å; L16-F19 PolarHBondContact O-N 3.37Å; L16-I20 HydrophobicContact CD2-CD1 4.38Å; L16-I20 WeakPolarHBondContact O-CG1 3.49Å; L16-I20 PolarHBondContact O-N 3.1Å; L16-I20 VanDerWaalsContact O-N 3.08Å
17Q45.6Very low52.1Low114 Ų11487.1 Ų87.153%0.53344%0.438SS..Hα-helixtrans-64-44.8-179.4-164.568.919.600112P13 L15 F19 I20 I21P13-Q17 WeakPolarHBondContact O-CB 3.26Å; P13-Q17 PolarHBondContact O-N 2.85Å; L15-Q17 VanDerWaalsContact C-N 3.3Å; L15-Q17 PolarHBondContact O-N 3.41Å; Q17-F19 PolarHBondContact O-N 3.19Å; Q17-I20 PolarHBondContact O-N 3.07Å; Q17-I21 HydrophobicContact CG-CD1 4.27Å; Q17-I21 WeakPolarHBondContact O-CG1 3.4Å; Q17-I21 PolarHBondContact O-N 3.4Å
18S36.6Very low53.9Low65 Ų6589.5 Ų89.546%0.45545%0.448SS..Hα-helixtrans-61.6-32.9177.667.40000112.7H14 L15H14-S18 PolarHBondContact O-N 3.5Å; H14-S18 PolarHBondContact O-OG 2.9Å; L15-S18 PolarHBondContact O-N 3.42Å; L15-S18 PolarHBondContact O-OG 3.26Å
19F46.2Very low55.4Low54 Ų5490.5 Ų90.524%0.23746%0.458CS..Hα-helixtrans-76.8-35.4178.6-67.5-56.6000113.7L15 L16 Q17 M229 K230 P232L15-F19 HydrophobicContact CB-CD2 4.46Å; L15-F19 HydrophobicContact CB-CE2 4.01Å; L15-F19 HydrophobicContact CD2-CE2 3.64Å; L15-F19 HydrophobicContact CD2-CZ 3.9Å; L15-F19 HydrophobicContact CG-CE2 4.46Å; L15-F19 WeakPolarHBondContact O-CD2 3.39Å; L15-F19 WeakPolarHBondContact O-CG 3.4Å; L15-F19 PolarHBondContact O-N 2.87Å; L16-F19 PolarHBondContact O-N 3.37Å; Q17-F19 PolarHBondContact O-N 3.19Å; F19-M229 HydrophobicContact CB-CE 3.64Å; F19-M229 HydrophobicContact CG-CE 4.45Å; F19-K230 WeakPolarHBondContact CE1-O 3.41Å; F19-P232 HydrophobicContact CZ-CG 4.26Å
20I45.5Very low57Low83 Ų8381.5 Ų81.543%0.42643%0.425SS..Hα-helixtrans-64.9-42177.3-67.6166.3000110.3L16 Q17 Q22 N23 Q24L16-I20 HydrophobicContact CD2-CD1 4.38Å; L16-I20 WeakPolarHBondContact O-CG1 3.49Å; L16-I20 PolarHBondContact O-N 3.1Å; L16-I20 VanDerWaalsContact O-N 3.08Å; Q17-I20 PolarHBondContact O-N 3.07Å; I20-Q22 PolarHBondContact O-N 3.48Å; I20-N23 PolarHBondContact O-N 3.29Å; I20-Q24 PolarHBondContact O-N 3.06Å
21I43.2Very low58.7Low82 Ų8283.3 Ų83.342%0.42142%0.424SS..Hα-helixtrans-61.9-45-179.1-64.4166000111.2Q17 N23 Q24 E25Q17-I21 HydrophobicContact CG-CD1 4.27Å; Q17-I21 WeakPolarHBondContact O-CG1 3.4Å; Q17-I21 PolarHBondContact O-N 3.4Å; I21-N23 VanDerWaalsContact C-N 3.34Å; I21-N23 PolarHBondContact O-N 2.86Å; I21-Q24 PolarHBondContact O-N 3.45Å; I21-E25 PolarHBondContact O-N 3.37Å; I21-E25 VanDerWaalsContact O-N 3.08Å
22Q49.3Very low60.7Low81 Ų8180.2 Ų80.238%0.37941%0.409SS..Hα-helixtrans-64.4-34.3-177.1-171.517131.200113.5I20 C26I20-Q22 PolarHBondContact O-N 3.48Å; Q22-C26 PolarHBondContact O-N 3.02Å
23N64.9Low62.8Low41 Ų4174 Ų7422%0.21938%0.382CS..Hα-helixtrans-69.4-42.5177.1-169.2-1.7000111I20 I21 E25 C26 L27I20-N23 PolarHBondContact O-N 3.29Å; I21-N23 VanDerWaalsContact C-N 3.34Å; I21-N23 PolarHBondContact O-N 2.86Å; N23-E25 PolarHBondContact O-N 3.2Å; N23-C26 PolarHBondContact O-N 3.3Å; N23-L27 WeakPolarHBondContact O-CG 3.39Å; N23-L27 PolarHBondContact O-N 3.11Å
24Q67.2Low64.9Low121 Ų12170.6 Ų70.657%0.56536%0.359SS*.Hα-helixtrans-64.9-39.5179.9-166.5169.7-19.600111.9I20 I21 C26 L27 Q28I20-Q24 PolarHBondContact O-N 3.06Å; I21-Q24 PolarHBondContact O-N 3.45Å; Q24-C26 PolarHBondContact O-N 3.26Å; Q24-L27 PolarHBondContact O-N 3.35Å; Q24-Q28 HydrophobicContact CG-CG 4.42Å; Q24-Q28 VanDerWaalsContact O-CB 3.3Å; Q24-Q28 WeakPolarHBondContact O-CB 3.48Å; Q24-Q28 WeakPolarHBondContact O-CG 3.35Å; Q24-Q28 PolarHBondContact O-N 3.23Å
25E71.9Confident67.3Low125 Ų12563.3 Ų63.358%0.58433%0.326SS*.Hα-helixtrans-62-40.4173.7-73.4178179.700112.6I21 N23 Q28 S29I21-E25 PolarHBondContact O-N 3.37Å; I21-E25 VanDerWaalsContact O-N 3.08Å; N23-E25 PolarHBondContact O-N 3.2Å; E25-Q28 PolarHBondContact O-N 3.05Å; E25-S29 WeakPolarHBondContact O-CB 3.34Å; E25-S29 PolarHBondContact O-N 3.02Å; E25-S29 PolarHBondContact O-OG 3.39Å
26C80Confident70Confident43 Ų4359.4 Ų59.429%0.29131%0.305SS..Hα-helixtrans-62.7-50175.6-177.70000111.6Q22 N23 Q24 Q28 S29 I30 C227Q22-C26 PolarHBondContact O-N 3.02Å; N23-C26 PolarHBondContact O-N 3.3Å; Q24-C26 PolarHBondContact O-N 3.26Å; C26-Q28 PolarHBondContact O-N 3.42Å; C26-S29 PolarHBondContact O-N 3.35Å; C26-S29 PolarHBondContact O-OG 3.5Å; C26-I30 WeakPolarHBondContact O-CB 3.39Å; C26-I30 PolarHBondContact O-N 2.99Å; C26-C227 HydrophobicContact CB-CB 3.74Å; C26-C227 WeakPolarHBondContact CB-SG 3.43Å; C26-C227 VanDerWaalsContact SG-CA 3.52Å; C26-C227 WeakPolarHBondContact SG-CB 3.28Å; C26-C227 CovalentContact SG-SG 2.05Å; C26-C227 PolarHBondContact SG-SG 2.8Å
27L81.4Confident72.4Confident18 Ų1855.4 Ų55.49%0.09428%0.284CS..Hα-helixtrans-66.1-26.4-179.6-65.9172.1000113.2N23 Q24 L64 T223 C227N23-L27 WeakPolarHBondContact O-CG 3.39Å; N23-L27 PolarHBondContact O-N 3.11Å; Q24-L27 PolarHBondContact O-N 3.35Å; L27-L64 HydrophobicContact CD2-CD2 3.94Å; L27-T223 HydrophobicContact CD2-CG2 4.05Å; L27-C227 HydrophobicContact CD2-CB 4.01Å; L27-C227 HydrophobicContact CG-CB 4.29Å
28Q80.6Confident74.8Confident114 Ų11450.2 Ų50.253%0.53326%0.26SS..Hα-helixtrans-79.3-30.6175.5-73.1-75.7-19.800113.1Q24 E25 C26Q24-Q28 HydrophobicContact CG-CG 4.42Å; Q24-Q28 VanDerWaalsContact O-CB 3.3Å; Q24-Q28 WeakPolarHBondContact O-CB 3.48Å; Q24-Q28 WeakPolarHBondContact O-CG 3.35Å; Q24-Q28 PolarHBondContact O-N 3.23Å; E25-Q28 PolarHBondContact O-N 3.05Å; C26-Q28 PolarHBondContact O-N 3.42Å
29S80.7Confident77.5Confident89 Ų8947.1 Ų47.162%0.62224%0.239SC*.Hα-helixtrans-98.6-14.1-175.458.30000114.4E25 C26 K31E25-S29 WeakPolarHBondContact O-CB 3.34Å; E25-S29 PolarHBondContact O-N 3.02Å; E25-S29 PolarHBondContact O-OG 3.39Å; C26-S29 PolarHBondContact O-N 3.35Å; C26-S29 PolarHBondContact O-OG 3.5Å; S29-K31 PolarHBondContact O-N 3.28Å
30I84.8Confident79.6Confident20 Ų2044.6 Ų44.610%0.10323%0.227CC..  trans-65.8134.7-177.3-168.8168.8000112.5C26 A32 V71 I226C26-I30 WeakPolarHBondContact O-CB 3.39Å; C26-I30 PolarHBondContact O-N 2.99Å; I30-A32 HydrophobicContact CD1-CB 4.45Å; I30-A32 HydrophobicContact CG1-CB 4.34Å; I30-V71 HydrophobicContact CG2-CG2 3.79Å; I30-I226 HydrophobicContact CD1-CB 4.2Å; I30-I226 HydrophobicContact CD1-CG2 3.14Å
31K88.1Confident81.5Confident102 Ų10241.1 Ų41.144%0.44321%0.21SC..  trans-103.3117.3166.7-60.1-167.1179.5-167.50109S29 D69 G70 T140S29-K31 PolarHBondContact O-N 3.28Å; K31-D69 WeakPolarHBondContact CD-O 3.44Å; K31-D69 WeakPolarHBondContact CE-O 3.37Å; K31-D69 WeakPolarHBondContact CG-O 3.43Å; K31-G70 WeakPolarHBondContact CA-O 3.27Å; K31-T140 PolarHBondContact O-N 3.4Å
32A88.9Confident83.3Confident3 Ų340.5 Ų40.53%0.02520%0.204CC..EExtended strand (participates in β ladder)trans-144.1145.2-176.400000111.9I30 I34 G70 V71 L72 T140I30-A32 HydrophobicContact CD1-CB 4.45Å; I30-A32 HydrophobicContact CG1-CB 4.34Å; A32-I34 HydrophobicContact CB-CD1 4.41Å; A32-I34 HydrophobicContact CB-CG1 4.13Å; A32-G70 PolarHBondContact N-O 3.22Å; A32-V71 HydrophobicContact CB-CG1 4.36Å; A32-V71 HydrophobicContact CB-CG2 4.22Å; A32-V71 WeakPolarHBondContact O-CA 3.41Å; A32-L72 PolarHBondContact O-N 3.36Å; A32-T140 CarbonylContact C-O 3.42Å; A32-T140 WeakPolarHBondContact CA-O 3.45Å; A32-T140 WeakPolarHBondContact CB-O 2.72Å
33D88.8Confident84.8Confident4 Ų440.6 Ų40.62%0.02121%0.211CC..EExtended strand (participates in β ladder)trans-113.9108.6172.2-173.27.3000107.6F128 I129 I139 T140 R141 M142D33-F128 HydrophobicContact CB-CD1 4.38Å; D33-F128 WeakPolarHBondContact OD2-CA 3.37Å; D33-F128 WeakPolarHBondContact OD2-CB 3.19Å; D33-I129 PolarHBondContact OD2-N 3.19Å; D33-I139 HydrophobicContact CB-CG2 4.01Å; D33-T140 PolarHBondContact N-O 3.36Å; D33-R141 HydrophobicContact CB-CG 4.49Å; D33-R141 WeakPolarHBondContact O-CA 3.34Å; D33-M142 PolarHBondContact O-N 3.44Å
34I92.6Very high85.7Confident1 Ų138.7 Ų38.71%0.00520%0.2CC..EExtended strand (participates in β ladder)trans-113.9122.6-170.1-51.1-178.3000109.3A32 F36 F60 L64 V71 L72 I73 S74 M142 I144A32-I34 HydrophobicContact CB-CD1 4.41Å; A32-I34 HydrophobicContact CB-CG1 4.13Å; I34-F36 HydrophobicContact CG2-CD2 4.49Å; I34-F36 HydrophobicContact CG2-CE2 4.14Å; I34-F60 HydrophobicContact CD1-CE1 3.88Å; I34-F60 HydrophobicContact CD1-CZ 4.23Å; I34-F60 HydrophobicContact CG2-CE1 4.35Å; I34-L64 HydrophobicContact CD1-CD1 3.74Å; I34-V71 HydrophobicContact CD1-CG1 3.7Å; I34-V71 HydrophobicContact CG1-CG1 4.13Å; I34-L72 PolarHBondContact N-O 2.75Å; I34-I73 HydrophobicContact CB-CG1 4.29Å; I34-I73 CarbonylContact O-C 3.55Å; I34-I73 VanDerWaalsContact O-CA 3.31Å; I34-I73 WeakPolarHBondContact O-CA 3.42Å; I34-S74 PolarHBondContact O-N 3.07Å; I34-M142 WeakPolarHBondContact CA-O 3.23Å; I34-M142 HydrophobicContact CD1-SD 4.15Å; I34-M142 HydrophobicContact CG1-CB 4.19Å; I34-M142 HydrophobicContact CG1-SD 4.29Å; I34-M142 HydrophobicContact CG2-CB 4.32Å; I34-M142 HydrophobicContact CG2-CG 4.34Å; I34-M142 HydrophobicContact CG2-SD 4.06Å; I34-I144 HydrophobicContact CG2-CD1 4.03Å
35V93.5Very high86.2Confident0 Ų036.2 Ų36.20%019%0.191CC..EExtended strand (participates in β ladder)trans-107.9125.7174179.40000109.4I76 I123 G127 F128 M142 L143 I144V35-I76 HydrophobicContact CG1-CD1 3.9Å; V35-I123 HydrophobicContact CG1-CG2 3.91Å; V35-G127 VanDerWaalsContact CG2-O 3.31Å; V35-G127 WeakPolarHBondContact CG2-O 3.33Å; V35-F128 HydrophobicContact CB-CE1 4.11Å; V35-F128 HydrophobicContact CB-CZ 3.98Å; V35-F128 HydrophobicContact CG2-CD1 3.65Å; V35-F128 HydrophobicContact CG2-CD2 4.19Å; V35-F128 HydrophobicContact CG2-CE1 3.42Å; V35-F128 VanDerWaalsContact CG2-CE1 3.42Å; V35-F128 HydrophobicContact CG2-CE2 4Å; V35-F128 HydrophobicContact CG2-CG 4.03Å; V35-F128 HydrophobicContact CG2-CZ 3.6Å; V35-M142 PolarHBondContact N-O 3.05Å; V35-L143 HydrophobicContact CB-CD1 3.95Å; V35-L143 HydrophobicContact CG1-CD1 3.89Å; V35-L143 WeakPolarHBondContact O-CA 3.46Å; V35-L143 WeakPolarHBondContact O-CD1 3.49Å; V35-I144 PolarHBondContact O-N 3.36Å
36F96Very high86.5Confident3 Ų335.1 Ų35.11%0.01319%0.186CC..EExtended strand (participates in β ladder)trans-92.2121.1163.4-74.1-82.7000109.8I34 L38 Y56 L57 F60 I73 S74 V75 I76 I144I34-F36 HydrophobicContact CG2-CD2 4.49Å; I34-F36 HydrophobicContact CG2-CE2 4.14Å; F36-L38 HydrophobicContact CB-CD2 4.3Å; F36-L38 HydrophobicContact CB-CG 4.35Å; F36-Y56 HydrophobicContact CE1-CE1 4.03Å; F36-L57 HydrophobicContact CB-CD2 3.9Å; F36-L57 HydrophobicContact CD1-CD2 3.24Å; F36-L57 HydrophobicContact CD2-CD2 3.53Å; F36-L57 HydrophobicContact CE1-CD2 3.48Å; F36-L57 VanDerWaalsContact CE1-CD2 3.48Å; F36-L57 HydrophobicContact CE2-CD2 3.75Å; F36-L57 HydrophobicContact CG-CD2 3.25Å; F36-L57 HydrophobicContact CZ-CD2 3.71Å; F36-F60 AromaticContact CE2-CD1 3.97Å; F36-F60 HydrophobicContact CE2-CD1 3.97Å; F36-F60 HydrophobicContact CE2-CE1 4.24Å; F36-F60 AromaticContact CZ-CD1 3.46Å; F36-F60 HydrophobicContact CZ-CD1 3.46Å; F36-F60 VanDerWaalsContact CZ-CD1 3.46Å; F36-F60 AromaticContact CZ-CE1 3.82Å; F36-F60 HydrophobicContact CZ-CE1 3.82Å; F36-F60 HydrophobicContact CZ-CG 4.16Å; F36-I73 HydrophobicContact CD2-CG2 3.71Å; F36-I73 HydrophobicContact CE2-CG2 3.83Å; F36-S74 PolarHBondContact N-O 3.44Å; F36-V75 HydrophobicContact CB-CG1 4.3Å; F36-V75 HydrophobicContact CB-CG2 4.29Å; F36-V75 HydrophobicContact CD2-CG2 4.32Å; F36-I76 PolarHBondContact O-N 3.37Å; F36-I144 WeakPolarHBondContact CA-O 3.45Å; F36-I144 HydrophobicContact CD1-CB 3.68Å; F36-I144 HydrophobicContact CD1-CD1 4.26Å; F36-I144 HydrophobicContact CD1-CG2 3.85Å; F36-I144 HydrophobicContact CE1-CB 3.67Å; F36-I144 HydrophobicContact CE1-CD1 3.45Å; F36-I144 VanDerWaalsContact CE1-CD1 3.45Å; F36-I144 HydrophobicContact CE1-CG1 4.14Å; F36-I144 HydrophobicContact CE1-CG2 3.68Å; F36-I144 HydrophobicContact CE2-CD1 4.38Å; F36-I144 HydrophobicContact CZ-CD1 3.54Å
37L95.7Very high86.2Confident0 Ų035.4 Ų35.40%018%0.182CC..EExtended strand (participates in β ladder)trans-113.2108174.7-177.657.4000110.4I76 F78 I116 A119 I120 I123 L143 I144 L145 L146L37-I76 WeakPolarHBondContact CA-O 3.44Å; L37-I76 HydrophobicContact CD1-CB 4.15Å; L37-I76 HydrophobicContact CD1-CG2 4.02Å; L37-F78 HydrophobicContact CD1-CB 4.08Å; L37-F78 HydrophobicContact CD1-CD1 3.5Å; L37-F78 HydrophobicContact CD1-CE1 4.35Å; L37-F78 HydrophobicContact CD1-CG 4.12Å; L37-F78 HydrophobicContact CD2-CD1 4.39Å; L37-F78 HydrophobicContact CG-CD1 3.67Å; L37-F78 HydrophobicContact CG-CE1 4.03Å; L37-I116 HydrophobicContact CD2-CD1 3.77Å; L37-A119 HydrophobicContact CD1-CB 4.22Å; L37-A119 HydrophobicContact CD2-CB 4.17Å; L37-I120 HydrophobicContact CD2-CG1 4.47Å; L37-I123 HydrophobicContact CB-CD1 4.06Å; L37-I123 HydrophobicContact CD1-CD1 3.24Å; L37-I123 HydrophobicContact CD1-CG1 4.41Å; L37-I123 HydrophobicContact CD2-CD1 3.21Å; L37-I123 HydrophobicContact CG-CD1 3.62Å; L37-L143 HydrophobicContact CB-CD1 3.89Å; L37-I144 PolarHBondContact N-O 2.96Å; L37-L145 HydrophobicContact CD2-CD2 4.15Å; L37-L145 CarbonylContact O-C 3.48Å; L37-L145 VanDerWaalsContact O-CA 3.3Å; L37-L145 WeakPolarHBondContact O-CA 3.43Å; L37-L146 PolarHBondContact O-N 2.93Å
38L95.6Very high85.8Confident6 Ų634.9 Ų34.93%0.03118%0.18CC..EExtended strand (participates in β ladder)trans-115.8133.7-166.9-50.8175000110.6F36 G40 V53 L57 V75 I76 L77 F78 L146F36-L38 HydrophobicContact CB-CD2 4.3Å; F36-L38 HydrophobicContact CB-CG 4.35Å; L38-G40 PolarHBondContact O-N 3.07Å; L38-V53 HydrophobicContact CD1-CG1 3.78Å; L38-V53 HydrophobicContact CD2-CG1 4.4Å; L38-L57 HydrophobicContact CD1-CD1 3.92Å; L38-V75 HydrophobicContact CD1-CG1 3.67Å; L38-I76 PolarHBondContact N-O 3.38Å; L38-L77 CarbonylContact O-C 3.37Å; L38-L77 VanDerWaalsContact O-CA 3.3Å; L38-L77 WeakPolarHBondContact O-CA 3.32Å; L38-F78 VanDerWaalsContact C-CD1 3.41Å; L38-F78 WeakPolarHBondContact O-CD1 3.36Å; L38-F78 WeakPolarHBondContact O-CE1 3.42Å; L38-F78 PolarHBondContact O-N 3.49Å; L38-L146 HydrophobicContact CD2-CB 3.72Å; L38-L146 HydrophobicContact CD2-CD2 4.44Å
39D93.5Very high85.8Confident0 Ų029.5 Ų29.50%016%0.155CC..EExtended strand (participates in β ladder)trans-61107.1172.2-165.9-32.8000109.1T41 I44 F78 L146D39-T41 VanDerWaalsContact C-N 3.27Å; D39-T41 VanDerWaalsContact OD1-CB 3.27Å; D39-T41 WeakPolarHBondContact OD1-CB 3.46Å; D39-T41 WeakPolarHBondContact OD1-CG2 3.26Å; D39-T41 PolarHBondContact OD1-N 3.45Å; D39-T41 PolarHBondContact OD1-OG1 2.66Å; D39-I44 HydrophobicContact CB-CD1 4.15Å; D39-I44 HydrophobicContact CB-CG1 4.44Å; D39-I44 WeakPolarHBondContact O-CD1 3.45Å; D39-F78 VanDerWaalsContact CA-CE1 3.45Å; D39-F78 HydrophobicContact CB-CE1 4.05Å; D39-F78 HydrophobicContact CB-CZ 3.92Å; D39-F78 VanDerWaalsContact N-CE1 3.27Å; D39-L146 WeakPolarHBondContact CB-O 3.02Å; D39-L146 PolarHBondContact N-O 3.19Å
40G88.9Confident85.7Confident0 Ų028.4 Ų28.40%014%0.14CC..  trans-84.9-1.2-177.600000113L38 F78 Q106L38-G40 PolarHBondContact O-N 3.07Å; G40-F78 WeakPolarHBondContact CA-O 3.37Å; G40-F78 PolarHBondContact N-O 3.11Å; G40-Q106 WeakPolarHBondContact O-CG 3.34Å
41T85.9Confident84.9Confident10 Ų1032.1 Ų32.16%0.06116%0.155CC..SBendtrans-76163.317870.70000111.4D39 V43 I44 T79 Q106 A114D39-T41 VanDerWaalsContact C-N 3.27Å; D39-T41 VanDerWaalsContact OD1-CB 3.27Å; D39-T41 WeakPolarHBondContact OD1-CB 3.46Å; D39-T41 WeakPolarHBondContact OD1-CG2 3.26Å; D39-T41 PolarHBondContact OD1-N 3.45Å; D39-T41 PolarHBondContact OD1-OG1 2.66Å; T41-V43 PolarHBondContact O-N 3.24Å; T41-V43 WeakPolarHBondContact OG1-CG2 3.38Å; T41-V43 PolarHBondContact OG1-N 3.45Å; T41-I44 PolarHBondContact O-N 2.93Å; T41-T79 HydrophobicContact CG2-CG2 3.97Å; T41-Q106 PolarHBondContact O-NE2 3.31Å; T41-A114 HydrophobicContact CG2-CB 3.73Å
42K80.8Confident84.4Confident69 Ų6929.2 Ų29.230%0.314%0.142SC..THydrogen-bonded Turntrans-70.410176.6-64.3-69.4-179.6-1770114.2I44K42-I44 VanDerWaalsContact C-N 3.28Å; K42-I44 CarbonylContact C-O 3.5Å
43V82.3Confident84.2Confident84 Ų8429.2 Ų29.251%0.50914%0.142SC..THydrogen-bonded Turntrans-68.2-33.9167.5-176.20000110.4T41 I185 Y212T41-V43 PolarHBondContact O-N 3.24Å; T41-V43 WeakPolarHBondContact OG1-CG2 3.38Å; T41-V43 PolarHBondContact OG1-N 3.45Å; V43-I185 HydrophobicContact CB-CD1 4.22Å; V43-I185 HydrophobicContact CG1-CD1 3.45Å; V43-I185 VanDerWaalsContact CG1-CD1 3.45Å; V43-Y212 PolarHBondContact O-OH 2.84Å
44I82.9Confident84.1Confident0 Ų029.7 Ų29.70%014%0.144CC..SBendtrans-83.7113.7159.6-47.1-170.8000106.3D39 T41 K42 F49 V53 Q106 L146 I185 Y212D39-I44 HydrophobicContact CB-CD1 4.15Å; D39-I44 HydrophobicContact CB-CG1 4.44Å; D39-I44 WeakPolarHBondContact O-CD1 3.45Å; T41-I44 PolarHBondContact O-N 2.93Å; K42-I44 VanDerWaalsContact C-N 3.28Å; K42-I44 CarbonylContact C-O 3.5Å; I44-F49 HydrophobicContact CG2-CB 4.02Å; I44-V53 HydrophobicContact CG2-CG2 4.37Å; I44-Q106 PolarHBondContact O-NE2 2.91Å; I44-L146 HydrophobicContact CD1-CD2 3.55Å; I44-L146 HydrophobicContact CD1-CG 4Å; I44-I185 HydrophobicContact CD1-CG2 4.1Å; I44-I185 HydrophobicContact CG1-CG2 4.22Å; I44-Y212 WeakPolarHBondContact CA-OH 3.44Å; I44-Y212 HydrophobicContact CD1-CE1 4.32Å; I44-Y212 HydrophobicContact CG1-CE1 4.17Å; I44-Y212 WeakPolarHBondContact CG1-OH 3.49Å; I44-Y212 HydrophobicContact CG2-CE1 3.92Å; I44-Y212 HydrophobicContact CG2-CE2 4.47Å
45D77.8Confident83.7Confident70 Ų7033.9 Ų33.937%0.37417%0.166SC..  trans-65.7153.8176.56790.9000110.6F47 S48 F49D45-F47 PolarHBondContact O-N 3.44Å; D45-F47 VanDerWaalsContact OD1-CB 3.3Å; D45-F47 WeakPolarHBondContact OD1-CB 3.32Å; D45-F47 PolarHBondContact OD1-N 3.45Å; D45-S48 VanDerWaalsContact CG-OG 3.26Å; D45-S48 PolarHBondContact O-N 2.97Å; D45-S48 PolarHBondContact OD1-N 3.25Å; D45-S48 PolarHBondContact OD1-OG 2.99Å; D45-S48 VanDerWaalsContact OD2-CB 3.24Å; D45-S48 WeakPolarHBondContact OD2-CB 3.43Å; D45-S48 PolarHBondContact OD2-OG 3.39Å; D45-F49 PolarHBondContact O-N 3.17Å
46E77.5Confident83.4Confident101 Ų10134.4 Ų34.447%0.47217%0.168SC..Hα-helixtrans-58.9-34.6-173.6-174.2172.8-179.600112.5F49 E50E46-F49 PolarHBondContact O-N 3.32Å; E46-E50 HydrophobicContact CG-CG 4.47Å; E46-E50 WeakPolarHBondContact O-CB 3.33Å; E46-E50 VanDerWaalsContact O-CG 3.32Å; E46-E50 WeakPolarHBondContact O-CG 3.32Å; E46-E50 PolarHBondContact O-N 3.18Å
47F73.3Confident83.1Confident49 Ų4934.3 Ų34.322%0.21517%0.168CC..Hα-helixtrans-65.1-49.8174.8169-108.1000111.2D45 F49 E50 F51 Y52 Q889D45-F47 PolarHBondContact O-N 3.44Å; D45-F47 VanDerWaalsContact OD1-CB 3.3Å; D45-F47 WeakPolarHBondContact OD1-CB 3.32Å; D45-F47 PolarHBondContact OD1-N 3.45Å; F47-F49 PolarHBondContact O-N 3.47Å; F47-E50 PolarHBondContact O-N 3.18Å; F47-F51 AromaticContact CD2-CD2 3.14Å; F47-F51 HydrophobicContact CD2-CD2 3.14Å; F47-F51 AromaticContact CD2-CE2 3.43Å; F47-F51 HydrophobicContact CD2-CE2 3.43Å; F47-F51 VanDerWaalsContact CD2-CE2 3.43Å; F47-F51 HydrophobicContact CD2-CG 4.11Å; F47-F51 HydrophobicContact CE2-CB 4.27Å; F47-F51 AromaticContact CE2-CD2 3.14Å; F47-F51 HydrophobicContact CE2-CD2 3.14Å; F47-F51 AromaticContact CE2-CE2 3.47Å; F47-F51 HydrophobicContact CE2-CE2 3.47Å; F47-F51 VanDerWaalsContact CE2-CE2 3.47Å; F47-F51 AromaticContact CE2-CG 3.72Å; F47-F51 HydrophobicContact CE2-CG 3.72Å; F47-F51 HydrophobicContact CE2-CZ 4.28Å; F47-F51 HydrophobicContact CG-CD2 4.2Å; F47-F51 HydrophobicContact CZ-CD2 4.18Å; F47-F51 HydrophobicContact CZ-CG 4.42Å; F47-F51 WeakPolarHBondContact O-CD2 3.49Å; F47-F51 PolarHBondContact O-N 3.48Å; F47-Y52 HydrophobicContact CD1-CE2 4.41Å; F47-Y52 AromaticContact CE1-CE2 3.81Å; F47-Y52 HydrophobicContact CE1-CE2 3.81Å; F47-Y52 HydrophobicContact CZ-CE2 4.45Å; F47-Q889 VanDerWaalsContact CD2-CD 3.46Å
48S73.6Confident82.8Confident8 Ų835.2 Ų35.26%0.05617%0.174CC..Hα-helixtrans-62.8-35.6-179.7-64.20000112.4D45 Y52 V53 Y212D45-S48 VanDerWaalsContact CG-OG 3.26Å; D45-S48 PolarHBondContact O-N 2.97Å; D45-S48 PolarHBondContact OD1-N 3.25Å; D45-S48 PolarHBondContact OD1-OG 2.99Å; D45-S48 VanDerWaalsContact OD2-CB 3.24Å; D45-S48 WeakPolarHBondContact OD2-CB 3.43Å; D45-S48 PolarHBondContact OD2-OG 3.39Å; S48-Y52 WeakPolarHBondContact O-CB 3.47Å; S48-Y52 PolarHBondContact O-N 3.28Å; S48-V53 PolarHBondContact O-N 3.24Å; S48-Y212 WeakPolarHBondContact OG-CD2 3.26Å
49F81.4Confident82.3Confident0 Ų038.1 Ų38.10%019%0.19CC..Iπ-helixtrans-64.5-52173.4-177-92000112.1I44 D45 E46 F47 F51 V53 K54 L77 M104 Q106I44-F49 HydrophobicContact CG2-CB 4.02Å; D45-F49 PolarHBondContact O-N 3.17Å; E46-F49 PolarHBondContact O-N 3.32Å; F47-F49 PolarHBondContact O-N 3.47Å; F49-F51 PolarHBondContact O-N 3.2Å; F49-V53 HydrophobicContact CD2-CB 4.39Å; F49-V53 HydrophobicContact CD2-CG1 4.45Å; F49-V53 HydrophobicContact CD2-CG2 4.49Å; F49-V53 HydrophobicContact CE2-CG1 4.38Å; F49-V53 WeakPolarHBondContact O-CB 3.35Å; F49-K54 PolarHBondContact O-N 3.02Å; F49-L77 HydrophobicContact CE2-CD2 3.41Å; F49-L77 VanDerWaalsContact CE2-CD2 3.41Å; F49-L77 HydrophobicContact CE2-CG 4.5Å; F49-L77 HydrophobicContact CZ-CD2 3.49Å; F49-L77 VanDerWaalsContact CZ-CD2 3.49Å; F49-M104 HydrophobicContact CE1-CE 4.13Å; F49-M104 HydrophobicContact CE1-CG 4.18Å; F49-M104 HydrophobicContact CE2-CE 4.16Å; F49-M104 HydrophobicContact CZ-CE 3.56Å; F49-M104 HydrophobicContact CZ-CG 3.97Å; F49-M104 HydrophobicContact CZ-SD 4.02Å; F49-Q106 HydrophobicContact CD1-CB 3.98Å; F49-Q106 HydrophobicContact CE1-CB 4.1Å; F49-Q106 HydrophobicContact CG-CB 4.21Å; F49-Q106 HydrophobicContact CZ-CB 4.45Å
50E77.7Confident82.1Confident66 Ų6638.1 Ų38.131%0.30819%0.19SC..Iπ-helixtrans-66-34.9-176.2-76.9-61.7133.500113.6E46 F47 K54E46-E50 HydrophobicContact CG-CG 4.47Å; E46-E50 WeakPolarHBondContact O-CB 3.33Å; E46-E50 VanDerWaalsContact O-CG 3.32Å; E46-E50 WeakPolarHBondContact O-CG 3.32Å; E46-E50 PolarHBondContact O-N 3.18Å; F47-E50 PolarHBondContact O-N 3.18Å; E50-K54 WeakPolarHBondContact O-CB 3.37Å; E50-K54 WeakPolarHBondContact O-CD 3.48Å; E50-K54 VanDerWaalsContact OE1-CE 3.24Å; E50-K54 WeakPolarHBondContact OE1-CE 3.44Å; E50-K54 IonicContact OE1-NZ 2.77Å; E50-K54 PolarHBondContact OE1-NZ 3.36Å; E50-K54 WeakPolarHBondContact OE2-CE 3.13Å; E50-K54 IonicContact OE2-NZ 3.49Å; E50-K54 PolarHBondContact OE2-NZ 3.14Å
51F67.7Low82.1Confident98 Ų9838.1 Ų38.143%0.4319%0.19SC..Iπ-helixtrans-99.9-60.4-176.2-69.9-86.1000112.3F47 F49 D55F47-F51 AromaticContact CD2-CD2 3.14Å; F47-F51 HydrophobicContact CD2-CD2 3.14Å; F47-F51 AromaticContact CD2-CE2 3.43Å; F47-F51 HydrophobicContact CD2-CE2 3.43Å; F47-F51 VanDerWaalsContact CD2-CE2 3.43Å; F47-F51 HydrophobicContact CD2-CG 4.11Å; F47-F51 HydrophobicContact CE2-CB 4.27Å; F47-F51 AromaticContact CE2-CD2 3.14Å; F47-F51 HydrophobicContact CE2-CD2 3.14Å; F47-F51 AromaticContact CE2-CE2 3.47Å; F47-F51 HydrophobicContact CE2-CE2 3.47Å; F47-F51 VanDerWaalsContact CE2-CE2 3.47Å; F47-F51 AromaticContact CE2-CG 3.72Å; F47-F51 HydrophobicContact CE2-CG 3.72Å; F47-F51 HydrophobicContact CE2-CZ 4.28Å; F47-F51 HydrophobicContact CG-CD2 4.2Å; F47-F51 HydrophobicContact CZ-CD2 4.18Å; F47-F51 HydrophobicContact CZ-CG 4.42Å; F47-F51 WeakPolarHBondContact O-CD2 3.49Å; F47-F51 PolarHBondContact O-N 3.48Å; F49-F51 PolarHBondContact O-N 3.2Å; F51-D55 WeakPolarHBondContact O-CB 3.39Å; F51-D55 PolarHBondContact O-N 3.01Å; F51-D55 VanDerWaalsContact O-N 3.08Å
52Y78.5Confident82.2Confident42 Ų4243.1 Ų43.117%0.16521%0.21CC..Iπ-helixtrans-75.7-42-171.6-59.9-69.4000112.7F47 S48 Y56 Y212 K213 Q813F47-Y52 HydrophobicContact CD1-CE2 4.41Å; F47-Y52 AromaticContact CE1-CE2 3.81Å; F47-Y52 HydrophobicContact CE1-CE2 3.81Å; F47-Y52 HydrophobicContact CZ-CE2 4.45Å; S48-Y52 WeakPolarHBondContact O-CB 3.47Å; S48-Y52 PolarHBondContact O-N 3.28Å; Y52-Y56 WeakPolarHBondContact O-CB 3.5Å; Y52-Y56 PolarHBondContact O-N 3.32Å; Y52-Y212 WeakPolarHBondContact CB-O 3.41Å; Y52-Y212 WeakPolarHBondContact CD1-O 3.47Å; Y52-Y212 VanDerWaalsContact CD2-CB 3.41Å; Y52-K213 HydrophobicContact CE1-CB 3.95Å; Y52-K213 HydrophobicContact CE1-CG 4.23Å; Y52-Q813 PolarHBondContact OH-NE2 3.1Å
53V83.9Confident82.3Confident2 Ų243.4 Ų43.41%0.01221%0.212CC..Iπ-helixtrans-71.3-48.9-178-177.50000110.7L38 I44 S48 F49 Y56 L57 M104 L146 L215L38-V53 HydrophobicContact CD1-CG1 3.78Å; L38-V53 HydrophobicContact CD2-CG1 4.4Å; I44-V53 HydrophobicContact CG2-CG2 4.37Å; S48-V53 PolarHBondContact O-N 3.24Å; F49-V53 HydrophobicContact CD2-CB 4.39Å; F49-V53 HydrophobicContact CD2-CG1 4.45Å; F49-V53 HydrophobicContact CD2-CG2 4.49Å; F49-V53 HydrophobicContact CE2-CG1 4.38Å; F49-V53 WeakPolarHBondContact O-CB 3.35Å; V53-Y56 PolarHBondContact O-N 3.35Å; V53-L57 HydrophobicContact CG1-CD1 4.24Å; V53-L57 VanDerWaalsContact O-CG 3.24Å; V53-L57 WeakPolarHBondContact O-CG 3.47Å; V53-L57 PolarHBondContact O-N 2.66Å; V53-L57 VanDerWaalsContact O-N 3.11Å; V53-M104 HydrophobicContact CG1-CE 4.39Å; V53-L146 HydrophobicContact CG1-CD2 4.31Å; V53-L146 HydrophobicContact CG2-CD2 3.62Å; V53-L215 HydrophobicContact CB-CD2 4.42Å; V53-L215 HydrophobicContact CG2-CD2 3.88Å
54K87.6Confident82.5Confident15 Ų1540 Ų407%0.06519%0.19CC..Hα-helixtrans-62.9-41.3177.7-70.5-175.4178.5-174.20113.1F49 E50 S58 I101 H102 M104F49-K54 PolarHBondContact O-N 3.02Å; E50-K54 WeakPolarHBondContact O-CB 3.37Å; E50-K54 WeakPolarHBondContact O-CD 3.48Å; E50-K54 VanDerWaalsContact OE1-CE 3.24Å; E50-K54 WeakPolarHBondContact OE1-CE 3.44Å; E50-K54 IonicContact OE1-NZ 2.77Å; E50-K54 PolarHBondContact OE1-NZ 3.36Å; E50-K54 WeakPolarHBondContact OE2-CE 3.13Å; E50-K54 IonicContact OE2-NZ 3.49Å; E50-K54 PolarHBondContact OE2-NZ 3.14Å; K54-S58 WeakPolarHBondContact O-CB 2.88Å; K54-S58 PolarHBondContact O-N 3.06Å; K54-S58 PolarHBondContact O-OG 3.22Å; K54-I101 HydrophobicContact CB-CG2 4.34Å; K54-I101 HydrophobicContact CG-CG2 4.49Å; K54-H102 PolarHBondContact NZ-O 3.38Å; K54-M104 HydrophobicContact CB-CE 4.36Å; K54-M104 HydrophobicContact CD-CE 4.39Å; K54-M104 VanDerWaalsContact CE-O 3.22Å; K54-M104 WeakPolarHBondContact CE-O 3.42Å; K54-M104 HydrophobicContact CG-CE 3.39Å; K54-M104 PolarHBondContact NZ-O 3.36Å
55D83.7Confident82.6Confident89 Ų8940.9 Ų40.948%0.47620%0.197SC..Hα-helixtrans-66-45.3178.6-73.8-13000110.7F51 L57 S58 D59F51-D55 WeakPolarHBondContact O-CB 3.39Å; F51-D55 PolarHBondContact O-N 3.01Å; F51-D55 VanDerWaalsContact O-N 3.08Å; D55-L57 VanDerWaalsContact C-N 3.35Å; D55-L57 PolarHBondContact O-N 3Å; D55-S58 PolarHBondContact O-N 3.41Å; D55-S58 VanDerWaalsContact O-N 3.16Å; D55-D59 WeakPolarHBondContact O-CB 3.46Å; D55-D59 PolarHBondContact O-N 2.81Å
56Y86.9Confident83Confident10 Ų1038.1 Ų38.14%0.03918%0.182CC..Hα-helixtrans-56.9-47177.2179.2-97.4000112.2F36 Y52 V53 F60 I183 L215 L217 F220 P222F36-Y56 HydrophobicContact CE1-CE1 4.03Å; Y52-Y56 WeakPolarHBondContact O-CB 3.5Å; Y52-Y56 PolarHBondContact O-N 3.32Å; V53-Y56 PolarHBondContact O-N 3.35Å; Y56-F60 VanDerWaalsContact O-CB 3.27Å; Y56-F60 WeakPolarHBondContact O-CB 3.15Å; Y56-F60 PolarHBondContact O-N 3.46Å; Y56-I183 HydrophobicContact CE1-CD1 4.44Å; Y56-L215 HydrophobicContact CD1-CD1 4.3Å; Y56-L215 HydrophobicContact CD1-CG 4.36Å; Y56-L215 HydrophobicContact CD2-CD1 4.3Å; Y56-L215 HydrophobicContact CD2-CG 4.11Å; Y56-L215 HydrophobicContact CG-CD1 4.16Å; Y56-L215 HydrophobicContact CG-CG 3.85Å; Y56-L217 HydrophobicContact CD2-CD2 4.41Å; Y56-L217 HydrophobicContact CE2-CD2 3.76Å; Y56-L217 HydrophobicContact CE2-CG 4.43Å; Y56-F220 HydrophobicContact CE2-CD1 4.46Å; Y56-F220 WeakPolarHBondContact CE2-O 3.37Å; Y56-F220 WeakPolarHBondContact OH-CD1 3.4Å; Y56-F220 PolarHBondContact OH-O 3.39Å; Y56-P222 WeakPolarHBondContact OH-CD 3.29Å
57L90.5Very high83.2Confident2 Ų236.8 Ų36.81%0.0118%0.175CC..Hα-helixtrans-60.7-46176.3-67170.4000111.7F36 L38 V53 D55 A61 V75 I101 M104F36-L57 HydrophobicContact CB-CD2 3.9Å; F36-L57 HydrophobicContact CD1-CD2 3.24Å; F36-L57 HydrophobicContact CD2-CD2 3.53Å; F36-L57 HydrophobicContact CE1-CD2 3.48Å; F36-L57 VanDerWaalsContact CE1-CD2 3.48Å; F36-L57 HydrophobicContact CE2-CD2 3.75Å; F36-L57 HydrophobicContact CG-CD2 3.25Å; F36-L57 HydrophobicContact CZ-CD2 3.71Å; L38-L57 HydrophobicContact CD1-CD1 3.92Å; V53-L57 HydrophobicContact CG1-CD1 4.24Å; V53-L57 VanDerWaalsContact O-CG 3.24Å; V53-L57 WeakPolarHBondContact O-CG 3.47Å; V53-L57 PolarHBondContact O-N 2.66Å; V53-L57 VanDerWaalsContact O-N 3.11Å; D55-L57 VanDerWaalsContact C-N 3.35Å; D55-L57 PolarHBondContact O-N 3Å; L57-A61 VanDerWaalsContact O-CB 3.3Å; L57-A61 WeakPolarHBondContact O-CB 3.4Å; L57-A61 PolarHBondContact O-N 3.33Å; L57-V75 HydrophobicContact CD1-CG1 4.11Å; L57-I101 HydrophobicContact CB-CD1 4.07Å; L57-I101 HydrophobicContact CB-CG2 4.03Å; L57-I101 HydrophobicContact CD1-CG2 4.24Å; L57-M104 HydrophobicContact CD1-CE 3.42Å; L57-M104 VanDerWaalsContact CD1-CE 3.42Å; L57-M104 HydrophobicContact CD1-SD 4.14Å
58S88.7Confident83.4Confident18 Ų1838.8 Ų38.813%0.12619%0.194CC..Hα-helixtrans-65.3-44.4-177.9-62.70000111.8K54 D55 A61 K62K54-S58 WeakPolarHBondContact O-CB 2.88Å; K54-S58 PolarHBondContact O-N 3.06Å; K54-S58 PolarHBondContact O-OG 3.22Å; D55-S58 PolarHBondContact O-N 3.41Å; D55-S58 VanDerWaalsContact O-N 3.16Å; S58-A61 PolarHBondContact O-N 3.21Å; S58-K62 VanDerWaalsContact O-CG 3.24Å; S58-K62 WeakPolarHBondContact O-CG 3.38Å; S58-K62 PolarHBondContact O-N 3.29Å
59D86.3Confident83.7Confident68 Ų6842.3 Ų42.336%0.36421%0.213SC..Hα-helixtrans-70.5-37.7-179.7-73.7-11.8000111.6D55 K62 L217D55-D59 WeakPolarHBondContact O-CB 3.46Å; D55-D59 PolarHBondContact O-N 2.81Å; D59-K62 PolarHBondContact O-N 3.15Å; D59-K62 IonicContact OD1-NZ 2.68Å; D59-K62 PolarHBondContact OD1-NZ 3.06Å; D59-L217 HydrophobicContact CB-CD1 3.94Å
60F88.8Confident84Confident0 Ų042.7 Ų42.70%022%0.217CC..Hα-helixtrans-62.8-46.8172-176-102.2000111.5I34 F36 Y56 K62 K63 L64 M142 I144 L217 P222 T223I34-F60 HydrophobicContact CD1-CE1 3.88Å; I34-F60 HydrophobicContact CD1-CZ 4.23Å; I34-F60 HydrophobicContact CG2-CE1 4.35Å; F36-F60 AromaticContact CE2-CD1 3.97Å; F36-F60 HydrophobicContact CE2-CD1 3.97Å; F36-F60 HydrophobicContact CE2-CE1 4.24Å; F36-F60 AromaticContact CZ-CD1 3.46Å; F36-F60 HydrophobicContact CZ-CD1 3.46Å; F36-F60 VanDerWaalsContact CZ-CD1 3.46Å; F36-F60 AromaticContact CZ-CE1 3.82Å; F36-F60 HydrophobicContact CZ-CE1 3.82Å; F36-F60 HydrophobicContact CZ-CG 4.16Å; Y56-F60 VanDerWaalsContact O-CB 3.27Å; Y56-F60 WeakPolarHBondContact O-CB 3.15Å; Y56-F60 PolarHBondContact O-N 3.46Å; F60-K62 VanDerWaalsContact C-N 3.32Å; F60-K62 PolarHBondContact O-N 3.17Å; F60-K63 PolarHBondContact O-N 3.23Å; F60-K63 VanDerWaalsContact O-N 3.14Å; F60-L64 HydrophobicContact CD1-CD1 3.86Å; F60-L64 HydrophobicContact CE1-CD1 3.44Å; F60-L64 VanDerWaalsContact CE1-CD1 3.44Å; F60-L64 HydrophobicContact CZ-CD1 3.84Å; F60-M142 HydrophobicContact CZ-SD 4.38Å; F60-I144 HydrophobicContact CE1-CD1 3.9Å; F60-I144 HydrophobicContact CE2-CD1 4.49Å; F60-I144 HydrophobicContact CZ-CD1 3.86Å; F60-L217 HydrophobicContact CB-CD2 4.13Å; F60-L217 HydrophobicContact CD2-CD2 3.9Å; F60-P222 HydrophobicContact CE2-CB 3.9Å; F60-P222 HydrophobicContact CE2-CG 3.89Å; F60-P222 HydrophobicContact CZ-CB 4.25Å; F60-P222 HydrophobicContact CZ-CG 4.42Å; F60-T223 HydrophobicContact CD2-CG2 4.32Å; F60-T223 HydrophobicContact CE2-CG2 3.7Å; F60-T223 HydrophobicContact CZ-CG2 4.37Å
61A88.8Confident84.5Confident0 Ų039.5 Ų39.50%020%0.202CC..Hα-helixtrans-59.7-39.1179.100000112.7L57 S58 K63 L64 I73 L94 L97L57-A61 VanDerWaalsContact O-CB 3.3Å; L57-A61 WeakPolarHBondContact O-CB 3.4Å; L57-A61 PolarHBondContact O-N 3.33Å; S58-A61 PolarHBondContact O-N 3.21Å; A61-K63 PolarHBondContact O-N 3.45Å; A61-L64 PolarHBondContact O-N 3.5Å; A61-L64 VanDerWaalsContact O-N 3.12Å; A61-I73 HydrophobicContact CB-CD1 4.16Å; A61-L94 HydrophobicContact CB-CD1 4.12Å; A61-L97 HydrophobicContact CB-CD2 3.85Å
62K86.5Confident85.5Confident114 Ų11436 Ų3650%0.49619%0.188SC..Hα-helixtrans-62.5-21.8178.1-72.6166.4-160159.70113.9S58 D59 F60 L64 L98S58-K62 VanDerWaalsContact O-CG 3.24Å; S58-K62 WeakPolarHBondContact O-CG 3.38Å; S58-K62 PolarHBondContact O-N 3.29Å; D59-K62 PolarHBondContact O-N 3.15Å; D59-K62 IonicContact OD1-NZ 2.68Å; D59-K62 PolarHBondContact OD1-NZ 3.06Å; F60-K62 VanDerWaalsContact C-N 3.32Å; F60-K62 PolarHBondContact O-N 3.17Å; K62-L64 VanDerWaalsContact C-N 3.31Å; K62-L98 HydrophobicContact CG-CD1 4.44Å
63K83.9Confident86.2Confident75 Ų7534.1 Ų34.133%0.32618%0.18SC..THydrogen-bonded Turntrans-79.1-14.1177.4-66.5-167.274.9-164.30113.4F60 A61 L217 D221 T223F60-K63 PolarHBondContact O-N 3.23Å; F60-K63 VanDerWaalsContact O-N 3.14Å; A61-K63 PolarHBondContact O-N 3.45Å; K63-L217 HydrophobicContact CD-CD1 3.82Å; K63-L217 HydrophobicContact CG-CD1 4.38Å; K63-D221 IonicContact NZ-OD1 2.82Å; K63-D221 IonicContact NZ-OD2 2.93Å; K63-D221 PolarHBondContact NZ-OD2 3.48Å; K63-T223 PolarHBondContact NZ-OG1 2.98Å
64L86.6Confident86.5Confident12 Ų1234 Ų346%0.06318%0.179CC..SBendtrans-110.8152-168.4-60.6170.3000111.1L27 I34 F60 A61 K62 I66 V71 I73 T223L27-L64 HydrophobicContact CD2-CD2 3.94Å; I34-L64 HydrophobicContact CD1-CD1 3.74Å; F60-L64 HydrophobicContact CD1-CD1 3.86Å; F60-L64 HydrophobicContact CE1-CD1 3.44Å; F60-L64 VanDerWaalsContact CE1-CD1 3.44Å; F60-L64 HydrophobicContact CZ-CD1 3.84Å; A61-L64 PolarHBondContact O-N 3.5Å; A61-L64 VanDerWaalsContact O-N 3.12Å; K62-L64 VanDerWaalsContact C-N 3.31Å; L64-I66 HydrophobicContact CB-CD1 3.87Å; L64-I66 PolarHBondContact O-N 3.09Å; L64-V71 HydrophobicContact CB-CB 4.34Å; L64-V71 HydrophobicContact CB-CG1 4.32Å; L64-V71 HydrophobicContact CB-CG2 4.27Å; L64-V71 HydrophobicContact CD1-CG1 4.1Å; L64-I73 HydrophobicContact CD1-CD1 4.27Å; L64-T223 HydrophobicContact CD2-CG2 4.06Å
65S85.8Confident86.9Confident19 Ų1933.3 Ų33.313%0.13318%0.176CC..  trans-8082.6173.9-163.70000110.4K67 V71S65-K67 PolarHBondContact O-N 3.29Å; S65-V71 PolarHBondContact O-N 3.47Å
66I84.8Confident87.3Confident13 Ų1329 Ų297%0.06715%0.154CC..BIsolated β-bridgetrans-75.1107.6-179.5-50.1-57.6000110.1L64 V71 I73 L94 L97L64-I66 HydrophobicContact CB-CD1 3.87Å; L64-I66 PolarHBondContact O-N 3.09Å; I66-V71 WeakPolarHBondContact CA-O 3.08Å; I66-V71 HydrophobicContact CD1-CB 4.12Å; I66-V71 HydrophobicContact CD1-CG1 4.03Å; I66-I73 HydrophobicContact CD1-CD1 3.58Å; I66-I73 HydrophobicContact CD1-CG1 3.99Å; I66-L94 HydrophobicContact CB-CB 4.09Å; I66-L94 HydrophobicContact CG1-CB 4.3Å; I66-L94 HydrophobicContact CG1-CD1 3.91Å; I66-L97 HydrophobicContact CD1-CD2 4.06Å; I66-L97 HydrophobicContact CG1-CD2 4.04Å; I66-L97 HydrophobicContact CG2-CB 4.47Å; I66-L97 HydrophobicContact CG2-CD2 3.96Å
67K82.7Confident87.6Confident73 Ų7328.7 Ų28.732%0.31715%0.152SC..BIsolated β-bridgetrans-163.3159.8179.956.3-174.8-173122.60110.9S65 D69 G70 V71 L72 V92S65-K67 PolarHBondContact O-N 3.29Å; K67-D69 WeakPolarHBondContact CD-OD1 3.1Å; K67-D69 VanDerWaalsContact CE-OD1 3.23Å; K67-D69 WeakPolarHBondContact CE-OD1 3.3Å; K67-D69 WeakPolarHBondContact CG-OD1 3.34Å; K67-D69 IonicContact NZ-OD1 3.44Å; K67-D69 PolarHBondContact NZ-OD1 2.88Å; K67-D69 IonicContact NZ-OD2 3.92Å; K67-D69 PolarHBondContact NZ-OD2 2.91Å; K67-D69 PolarHBondContact O-N 3.2Å; K67-D69 VanDerWaalsContact O-N 3.1Å; K67-G70 PolarHBondContact O-N 3.41Å; K67-V71 PolarHBondContact N-O 3.06Å; K67-L72 WeakPolarHBondContact O-CD2 3.48Å; K67-V92 WeakPolarHBondContact CA-O 3.34Å
68S78Confident87.6Confident90 Ų9028.6 Ų28.663%0.62915%0.152SC*.THydrogen-bonded Turntrans-55.6-28-177.152.10000115.1
69D79.1Confident87.7Confident82 Ų8227.9 Ų27.944%0.43915%0.147SC..THydrogen-bonded Turntrans-106.97.1178.874.1-38.4000113.9K31 K67K31-D69 WeakPolarHBondContact CD-O 3.44Å; K31-D69 WeakPolarHBondContact CE-O 3.37Å; K31-D69 WeakPolarHBondContact CG-O 3.43Å; K67-D69 WeakPolarHBondContact CD-OD1 3.1Å; K67-D69 VanDerWaalsContact CE-OD1 3.23Å; K67-D69 WeakPolarHBondContact CE-OD1 3.3Å; K67-D69 WeakPolarHBondContact CG-OD1 3.34Å; K67-D69 IonicContact NZ-OD1 3.44Å; K67-D69 PolarHBondContact NZ-OD1 2.88Å; K67-D69 IonicContact NZ-OD2 3.92Å; K67-D69 PolarHBondContact NZ-OD2 2.91Å; K67-D69 PolarHBondContact O-N 3.2Å; K67-D69 VanDerWaalsContact O-N 3.1Å
70G86.5Confident87.5Confident8 Ų828.1 Ų28.18%0.08215%0.148CC..SBendtrans-120.9-117.4-173.600000112.1K31 A32 K67K31-G70 WeakPolarHBondContact CA-O 3.27Å; A32-G70 PolarHBondContact N-O 3.22Å; K67-G70 PolarHBondContact O-N 3.41Å
71V89Confident87.2Confident0 Ų032.9 Ų32.90%017%0.17CC..EExtended strand (participates in β ladder)trans-95128.6177.1-178.10000110.8I30 A32 I34 L64 S65 I66 K67 I73I30-V71 HydrophobicContact CG2-CG2 3.79Å; A32-V71 HydrophobicContact CB-CG1 4.36Å; A32-V71 HydrophobicContact CB-CG2 4.22Å; A32-V71 WeakPolarHBondContact O-CA 3.41Å; I34-V71 HydrophobicContact CD1-CG1 3.7Å; I34-V71 HydrophobicContact CG1-CG1 4.13Å; L64-V71 HydrophobicContact CB-CB 4.34Å; L64-V71 HydrophobicContact CB-CG1 4.32Å; L64-V71 HydrophobicContact CB-CG2 4.27Å; L64-V71 HydrophobicContact CD1-CG1 4.1Å; S65-V71 PolarHBondContact O-N 3.47Å; I66-V71 WeakPolarHBondContact CA-O 3.08Å; I66-V71 HydrophobicContact CD1-CB 4.12Å; I66-V71 HydrophobicContact CD1-CG1 4.03Å; K67-V71 PolarHBondContact N-O 3.06Å; V71-I73 HydrophobicContact CG1-CD1 4.49Å; V71-I73 HydrophobicContact CG1-CG1 4.13Å
72L89.6Confident87.1Confident25 Ų2534.8 Ų34.813%0.13118%0.18CC..EExtended strand (participates in β ladder)trans-114.2139.3175.4-61.7172.5000109.4A32 I34 K67 S91 I129A32-L72 PolarHBondContact O-N 3.36Å; I34-L72 PolarHBondContact N-O 2.75Å; K67-L72 WeakPolarHBondContact O-CD2 3.48Å; L72-S91 WeakPolarHBondContact CA-OG 3.01Å; L72-S91 VanDerWaalsContact CD2-O 3.25Å; L72-S91 WeakPolarHBondContact CD2-O 3.47Å; L72-S91 WeakPolarHBondContact CD2-OG 3.35Å; L72-I129 HydrophobicContact CB-CD1 4.26Å; L72-I129 HydrophobicContact CD1-CD1 3.17Å; L72-I129 HydrophobicContact CG-CD1 4.3Å
73I92Very high87.1Confident1 Ų132.5 Ų32.51%0.00517%0.171CC..EExtended strand (participates in β ladder)trans-129.6122.6-173.2-59.9-171.1000110.4I34 F36 A61 L64 I66 V71 V75 V86 S91 L97I34-I73 HydrophobicContact CB-CG1 4.29Å; I34-I73 CarbonylContact O-C 3.55Å; I34-I73 VanDerWaalsContact O-CA 3.31Å; I34-I73 WeakPolarHBondContact O-CA 3.42Å; F36-I73 HydrophobicContact CD2-CG2 3.71Å; F36-I73 HydrophobicContact CE2-CG2 3.83Å; A61-I73 HydrophobicContact CB-CD1 4.16Å; L64-I73 HydrophobicContact CD1-CD1 4.27Å; I66-I73 HydrophobicContact CD1-CD1 3.58Å; I66-I73 HydrophobicContact CD1-CG1 3.99Å; V71-I73 HydrophobicContact CG1-CD1 4.49Å; V71-I73 HydrophobicContact CG1-CG1 4.13Å; I73-V75 HydrophobicContact CG2-CG2 4.25Å; I73-V86 WeakPolarHBondContact O-CG1 3.13Å; I73-S91 PolarHBondContact N-OG 3.23Å; I73-S91 WeakPolarHBondContact O-CB 3.27Å; I73-L97 HydrophobicContact CB-CD1 4.25Å; I73-L97 HydrophobicContact CB-CD2 3.94Å; I73-L97 HydrophobicContact CD1-CD2 3.91Å; I73-L97 HydrophobicContact CG1-CD2 4.2Å; I73-L97 HydrophobicContact CG2-CD1 4.36Å; I73-L97 HydrophobicContact CG2-CD2 4.47Å
74S91.2Very high87.2Confident0 Ų032.3 Ų32.30%017%0.17CC..EExtended strand (participates in β ladder)trans-105.5142.1169.1-610000110.2I34 F36 V86 P88 G127I34-S74 PolarHBondContact O-N 3.07Å; F36-S74 PolarHBondContact N-O 3.44Å; S74-V86 WeakPolarHBondContact CA-O 3.2Å; S74-P88 WeakPolarHBondContact OG-CD 3.2Å; S74-P88 WeakPolarHBondContact OG-CG 3.12Å; S74-G127 PolarHBondContact OG-O 3.26Å
75V94.5Very high87.1Confident0 Ų033.2 Ų33.20%018%0.179CC..EExtended strand (participates in β ladder)trans-126.3119175.6-174.70000108.8F36 L38 L57 I73 A85 V86 M104F36-V75 HydrophobicContact CB-CG1 4.3Å; F36-V75 HydrophobicContact CB-CG2 4.29Å; F36-V75 HydrophobicContact CD2-CG2 4.32Å; L38-V75 HydrophobicContact CD1-CG1 3.67Å; L57-V75 HydrophobicContact CD1-CG1 4.11Å; I73-V75 HydrophobicContact CG2-CG2 4.25Å; V75-A85 HydrophobicContact CB-CB 4.27Å; V75-A85 HydrophobicContact CG1-CB 4.2Å; V75-A85 PolarHBondContact O-N 3.21Å; V75-V86 HydrophobicContact CB-CB 3.93Å; V75-V86 HydrophobicContact CB-CG2 3.91Å; V75-V86 HydrophobicContact CG2-CB 3.99Å; V75-V86 HydrophobicContact CG2-CG2 3.85Å; V75-V86 PolarHBondContact N-O 3.17Å; V75-V86 PolarHBondContact O-N 3.39Å; V75-M104 HydrophobicContact CG1-SD 3.98Å
76I92.8Very high87Confident0 Ų032.3 Ų32.30%017%0.173CC..EExtended strand (participates in β ladder)trans-126.3124.9-173.6-56.1171.8000108.3V35 F36 L37 L38 I82 H83 F84 I123V35-I76 HydrophobicContact CG1-CD1 3.9Å; F36-I76 PolarHBondContact O-N 3.37Å; L37-I76 WeakPolarHBondContact CA-O 3.44Å; L37-I76 HydrophobicContact CD1-CB 4.15Å; L37-I76 HydrophobicContact CD1-CG2 4.02Å; L38-I76 PolarHBondContact N-O 3.38Å; I76-I82 HydrophobicContact CG2-CB 4.2Å; I76-I82 HydrophobicContact CG2-CG2 4.43Å; I76-H83 WeakPolarHBondContact CA-O 3.48Å; I76-F84 HydrophobicContact CD1-CD1 4.04Å; I76-F84 HydrophobicContact CD1-CE1 3.49Å; I76-F84 VanDerWaalsContact CD1-CE1 3.49Å; I76-F84 HydrophobicContact CD1-CZ 3.97Å; I76-F84 HydrophobicContact CG1-CD1 3.71Å; I76-F84 HydrophobicContact CG1-CE1 3.72Å; I76-F84 HydrophobicContact CG1-CG 4.43Å; I76-F84 HydrophobicContact CG1-CZ 4.43Å; I76-I123 HydrophobicContact CD1-CG1 3.8Å
77L93.1Very high86.8Confident2 Ų236 Ų361%0.0119%0.189CC..EExtended strand (participates in β ladder)trans-97.2132171.3-6195.9000109.1L38 F49 H83 A85L38-L77 CarbonylContact O-C 3.37Å; L38-L77 VanDerWaalsContact O-CA 3.3Å; L38-L77 WeakPolarHBondContact O-CA 3.32Å; F49-L77 HydrophobicContact CE2-CD2 3.41Å; F49-L77 VanDerWaalsContact CE2-CD2 3.41Å; F49-L77 HydrophobicContact CE2-CG 4.5Å; F49-L77 HydrophobicContact CZ-CD2 3.49Å; F49-L77 VanDerWaalsContact CZ-CD2 3.49Å; L77-H83 HydrophobicContact CB-CB 4.35Å; L77-H83 PolarHBondContact N-O 3.34Å; L77-H83 PolarHBondContact O-N 3.14Å; L77-A85 HydrophobicContact CD1-CB 3.44Å; L77-A85 VanDerWaalsContact CD1-CB 3.44Å
78F91.1Very high86.2Confident1 Ų133.5 Ų33.50%0.00418%0.18CC..EExtended strand (participates in β ladder)trans-117.4139.4179.175.5-84.3000112.5L37 L38 D39 G40 Q81 I82 A114 I116 A119L37-F78 HydrophobicContact CD1-CB 4.08Å; L37-F78 HydrophobicContact CD1-CD1 3.5Å; L37-F78 HydrophobicContact CD1-CE1 4.35Å; L37-F78 HydrophobicContact CD1-CG 4.12Å; L37-F78 HydrophobicContact CD2-CD1 4.39Å; L37-F78 HydrophobicContact CG-CD1 3.67Å; L37-F78 HydrophobicContact CG-CE1 4.03Å; L38-F78 VanDerWaalsContact C-CD1 3.41Å; L38-F78 WeakPolarHBondContact O-CD1 3.36Å; L38-F78 WeakPolarHBondContact O-CE1 3.42Å; L38-F78 PolarHBondContact O-N 3.49Å; D39-F78 VanDerWaalsContact CA-CE1 3.45Å; D39-F78 HydrophobicContact CB-CE1 4.05Å; D39-F78 HydrophobicContact CB-CZ 3.92Å; D39-F78 VanDerWaalsContact N-CE1 3.27Å; G40-F78 WeakPolarHBondContact CA-O 3.37Å; G40-F78 PolarHBondContact N-O 3.11Å; F78-Q81 WeakPolarHBondContact CA-O 3.34Å; F78-I82 HydrophobicContact CB-CG2 4.44Å; F78-A114 HydrophobicContact CE2-CB 3.89Å; F78-I116 HydrophobicContact CD1-CD1 4.38Å; F78-I116 HydrophobicContact CD2-CD1 4.46Å; F78-I116 HydrophobicContact CE1-CD1 3.74Å; F78-I116 HydrophobicContact CE2-CB 3.93Å; F78-I116 HydrophobicContact CE2-CD1 3.83Å; F78-I116 HydrophobicContact CE2-CG1 4.48Å; F78-I116 HydrophobicContact CZ-CB 4.29Å; F78-I116 HydrophobicContact CZ-CD1 3.46Å; F78-I116 VanDerWaalsContact CZ-CD1 3.46Å; F78-I116 HydrophobicContact CZ-CG1 4.41Å; F78-A119 HydrophobicContact CB-CB 3.51Å; F78-A119 HydrophobicContact CD1-CB 4.39Å; F78-A119 HydrophobicContact CD2-CB 3.96Å; F78-A119 HydrophobicContact CG-CB 3.7Å
79T89.8Confident85.7Confident3 Ų335 Ų352%0.01818%0.177CC..SBendtrans-124-129165.662.70000106.8T41 Q81 P107 M112 K113 D115T41-T79 HydrophobicContact CG2-CG2 3.97Å; T79-Q81 PolarHBondContact N-O 3.17Å; T79-Q81 PolarHBondContact OG1-N 3.16Å; T79-Q81 VanDerWaalsContact OG1-N 3.16Å; T79-Q81 PolarHBondContact OG1-O 3.2Å; T79-P107 HydrophobicContact CG2-CB 4.41Å; T79-P107 HydrophobicContact CG2-CG 4.35Å; T79-M112 HydrophobicContact CG2-CB 4.18Å; T79-M112 HydrophobicContact CG2-SD 4.29Å; T79-M112 PolarHBondContact OG1-SD 3.38Å; T79-K113 CarbonylContact C-O 3.53Å; T79-D115 PolarHBondContact O-N 3.27Å
80D82.9Confident85.3Confident73 Ų7336.4 Ų36.439%0.3918%0.181SC..SBendtrans-74.2-10158.159.1-26.6000112M112 K113 H118D80-M112 WeakPolarHBondContact OD1-CB 3.46Å; D80-M112 VanDerWaalsContact OD1-CE 3.29Å; D80-M112 WeakPolarHBondContact OD1-CE 3.46Å; D80-M112 VanDerWaalsContact OD1-CG 3.27Å; D80-M112 WeakPolarHBondContact OD1-CG 3.36Å; D80-M112 VanDerWaalsContact OD1-SD 3.37Å; D80-K113 PolarHBondContact N-O 3.5Å; D80-H118 PolarHBondContact O-CD2 3.11Å
81Q82.3Confident84.3Confident99 Ų9936 Ų3646%0.46318%0.177SC..SBendtrans-128.6163.8174.7-60.6-171-26.400110.3F78 T79F78-Q81 WeakPolarHBondContact CA-O 3.34Å; T79-Q81 PolarHBondContact N-O 3.17Å; T79-Q81 PolarHBondContact OG1-N 3.16Å; T79-Q81 VanDerWaalsContact OG1-N 3.16Å; T79-Q81 PolarHBondContact OG1-O 3.2Å
82I86.6Confident83.6Confident40 Ų4039.5 Ų39.521%0.20520%0.198CC..EExtended strand (participates in β ladder)trans-102137.8173.854.3156.5000111.3I76 F78 F84 A119 N122I76-I82 HydrophobicContact CG2-CB 4.2Å; I76-I82 HydrophobicContact CG2-CG2 4.43Å; F78-I82 HydrophobicContact CB-CG2 4.44Å; I82-F84 HydrophobicContact CD1-CE2 3.84Å; I82-F84 HydrophobicContact CD1-CZ 4.48Å; I82-A119 HydrophobicContact CG2-CB 4.17Å; I82-N122 HydrophobicContact CD1-CB 3.57Å; I82-N122 HydrophobicContact CG1-CB 4.33Å; I82-N122 HydrophobicContact CG2-CB 4.37Å
83H87.4Confident83.2Confident66 Ų6641.4 Ų41.431%0.30621%0.208SC..EExtended strand (participates in β ladder)trans-126.8113.7179-61.2-69.9000109.9I76 L77 A85 P107I76-H83 WeakPolarHBondContact CA-O 3.48Å; L77-H83 HydrophobicContact CB-CB 4.35Å; L77-H83 PolarHBondContact N-O 3.34Å; L77-H83 PolarHBondContact O-N 3.14Å; H83-A85 PolarHBondContact O-N 3.36Å; H83-P107 WeakPolarHBondContact CD2-CG 3.23Å
84F84.9Confident82.8Confident71 Ų7143.7 Ų43.731%0.31122%0.22SC..EExtended strand (participates in β ladder)trans-77.5110.8174.6-74.8-92.4000110.1I76 I82 K87 F126I76-F84 HydrophobicContact CD1-CD1 4.04Å; I76-F84 HydrophobicContact CD1-CE1 3.49Å; I76-F84 VanDerWaalsContact CD1-CE1 3.49Å; I76-F84 HydrophobicContact CD1-CZ 3.97Å; I76-F84 HydrophobicContact CG1-CD1 3.71Å; I76-F84 HydrophobicContact CG1-CE1 3.72Å; I76-F84 HydrophobicContact CG1-CG 4.43Å; I76-F84 HydrophobicContact CG1-CZ 4.43Å; I82-F84 HydrophobicContact CD1-CE2 3.84Å; I82-F84 HydrophobicContact CD1-CZ 4.48Å; F84-K87 HydrophobicContact CB-CG 3.9Å; F84-K87 HydrophobicContact CD1-CG 3.98Å; F84-K87 HydrophobicContact CG-CG 4.11Å; F84-F126 HydrophobicContact CZ-CB 4.03Å
85A84Confident82.3Confident31 Ų3148 Ų4826%0.25625%0.248SC..EExtended strand (participates in β ladder)trans-81.4-39.9167.500000111.2V75 L77 H83 M104V75-A85 HydrophobicContact CB-CB 4.27Å; V75-A85 HydrophobicContact CG1-CB 4.2Å; V75-A85 PolarHBondContact O-N 3.21Å; L77-A85 HydrophobicContact CD1-CB 3.44Å; L77-A85 VanDerWaalsContact CD1-CB 3.44Å; H83-A85 PolarHBondContact O-N 3.36Å; A85-M104 HydrophobicContact CB-CB 3.56Å; A85-M104 HydrophobicContact CB-CG 4.42Å; A85-M104 HydrophobicContact CB-SD 4.11Å
86V84.8Confident81.4Confident1 Ų150.6 Ų50.61%0.00627%0.267CS..EExtended strand (participates in β ladder)trans-133.6124.2174.7-173.70000108.2I73 S74 V75 L97 A100 I101I73-V86 WeakPolarHBondContact O-CG1 3.13Å; S74-V86 WeakPolarHBondContact CA-O 3.2Å; V75-V86 HydrophobicContact CB-CB 3.93Å; V75-V86 HydrophobicContact CB-CG2 3.91Å; V75-V86 HydrophobicContact CG2-CB 3.99Å; V75-V86 HydrophobicContact CG2-CG2 3.85Å; V75-V86 PolarHBondContact N-O 3.17Å; V75-V86 PolarHBondContact O-N 3.39Å; V86-L97 HydrophobicContact CB-CD1 4.48Å; V86-L97 HydrophobicContact CG1-CD1 3.71Å; V86-L97 HydrophobicContact CG2-CD1 4.27Å; V86-A100 HydrophobicContact CG2-CB 3.77Å; V86-I101 HydrophobicContact CG2-CG1 4.37Å
87K79.9Confident80.9Confident90 Ų9050.6 Ų50.639%0.39127%0.267SS..  trans-92.3152.7172.4-67.3-173.4179.8-177.10110.1F84 E89 H90F84-K87 HydrophobicContact CB-CG 3.9Å; F84-K87 HydrophobicContact CD1-CG 3.98Å; F84-K87 HydrophobicContact CG-CG 4.11Å; K87-E89 HydrophobicContact CB-CG 3.91Å; K87-E89 HydrophobicContact CD-CG 4.47Å; K87-E89 WeakPolarHBondContact CD-OE1 3.39Å; K87-E89 IonicContact NZ-OE1 3.6Å; K87-E89 PolarHBondContact O-N 3.36Å; K87-H90 PolarHBondContact O-N 2.9Å
88P69.7Low80.5Confident20 Ų2052.7 Ų52.713%0.1328%0.277CS..G310 helixtrans-58.4-36.5-178.3-2.13.7000112.4S74 H90 S91 I129S74-P88 WeakPolarHBondContact OG-CD 3.2Å; S74-P88 WeakPolarHBondContact OG-CG 3.12Å; P88-H90 PolarHBondContact O-N 3.21Å; P88-H90 VanDerWaalsContact O-N 3.15Å; P88-S91 PolarHBondContact O-N 2.79Å; P88-S91 PolarHBondContact O-OG 3.49Å; P88-I129 HydrophobicContact CB-CD1 4.39Å; P88-I129 HydrophobicContact CB-CG1 3.97Å
89E68.7Low79.9Confident122 Ų12258.6 Ų58.657%0.5731%0.306SS*.G310 helixtrans-62.3-18.6176.863.1-143.3-165.200114.4K87 V92K87-E89 HydrophobicContact CB-CG 3.91Å; K87-E89 HydrophobicContact CD-CG 4.47Å; K87-E89 WeakPolarHBondContact CD-OE1 3.39Å; K87-E89 IonicContact NZ-OE1 3.6Å; K87-E89 PolarHBondContact O-N 3.36Å; E89-V92 VanDerWaalsContact O-CG2 3.25Å; E89-V92 WeakPolarHBondContact O-CG2 3.46Å
90H69.4Low79.5Confident111 Ų11159.8 Ų59.851%0.51432%0.316SS..G310 helixtrans-98.6-9179.5-61.7159.3000113.4K87 P88 V92K87-H90 PolarHBondContact O-N 2.9Å; P88-H90 PolarHBondContact O-N 3.21Å; P88-H90 VanDerWaalsContact O-N 3.15Å; H90-V92 PolarHBondContact O-N 2.95Å
91S67.6Low79.5Confident0 Ų056.3 Ų56.30%030%0.298CS..  trans-84.945.6177.368.10000112.4L72 I73 P88L72-S91 WeakPolarHBondContact CA-OG 3.01Å; L72-S91 VanDerWaalsContact CD2-O 3.25Å; L72-S91 WeakPolarHBondContact CD2-O 3.47Å; L72-S91 WeakPolarHBondContact CD2-OG 3.35Å; I73-S91 PolarHBondContact N-OG 3.23Å; I73-S91 WeakPolarHBondContact O-CB 3.27Å; P88-S91 PolarHBondContact O-N 2.79Å; P88-S91 PolarHBondContact O-OG 3.49Å
92V73.5Confident79.5Confident73 Ų7356.6 Ų56.644%0.44230%0.299SS..SBendtrans-76.4-27.9-172.7-168.10000112.4K67 E89 H90K67-V92 WeakPolarHBondContact CA-O 3.34Å; E89-V92 VanDerWaalsContact O-CG2 3.25Å; E89-V92 WeakPolarHBondContact O-CG2 3.46Å; H90-V92 PolarHBondContact O-N 2.95Å
93N81.6Confident79.3Confident66 Ų6659.5 Ų59.535%0.35332%0.315SS..BIsolated β-bridgetrans-155.2160.2175.458.158.1000110.9P95 S96 L97N93-P95 WeakPolarHBondContact OD1-CD 3.41Å; N93-S96 PolarHBondContact O-N 2.93Å; N93-S96 VanDerWaalsContact OD1-CB 3.28Å; N93-S96 WeakPolarHBondContact OD1-CB 3.44Å; N93-S96 PolarHBondContact OD1-N 2.64Å; N93-S96 PolarHBondContact OD1-OG 3.16Å; N93-L97 PolarHBondContact O-N 3.47Å; N93-L97 VanDerWaalsContact O-N 3.13Å
94L83.1Confident79.1Confident49 Ų4956.7 Ų56.726%0.25730%0.302SS..Hα-helixtrans-57.4-47.5-176.5179.365.7000113.7A61 I66 S96 L97 L98A61-L94 HydrophobicContact CB-CD1 4.12Å; I66-L94 HydrophobicContact CB-CB 4.09Å; I66-L94 HydrophobicContact CG1-CB 4.3Å; I66-L94 HydrophobicContact CG1-CD1 3.91Å; L94-S96 VanDerWaalsContact C-N 3.34Å; L94-S96 PolarHBondContact O-N 3.39Å; L94-L97 PolarHBondContact O-N 3.42Å; L94-L98 HydrophobicContact CD1-CD1 3.99Å; L94-L98 HydrophobicContact CD1-CD2 4.22Å; L94-L98 HydrophobicContact CD1-CG 3.86Å; L94-L98 HydrophobicContact CG-CD1 3.91Å; L94-L98 HydrophobicContact CG-CG 4.19Å; L94-L98 WeakPolarHBondContact O-CG 3.17Å; L94-L98 PolarHBondContact O-N 3.41Å
95P80.3Confident79Confident90 Ų9061.7 Ų61.758%0.58432%0.324SS*.Hα-helixtrans-58.5-42179.9-26.635.6000113.9N93 L98 M99N93-P95 WeakPolarHBondContact OD1-CD 3.41Å; P95-L98 PolarHBondContact O-N 3.23Å; P95-M99 WeakPolarHBondContact O-CB 3.38Å; P95-M99 PolarHBondContact O-N 3.12Å
96S76.1Confident78.9Confident55 Ų5561.1 Ų61.139%0.38532%0.316SS..Hα-helixtrans-66.8-41.7179.4-54.20000111.3N93 L94 M99 A100N93-S96 PolarHBondContact O-N 2.93Å; N93-S96 VanDerWaalsContact OD1-CB 3.28Å; N93-S96 WeakPolarHBondContact OD1-CB 3.44Å; N93-S96 PolarHBondContact OD1-N 2.64Å; N93-S96 PolarHBondContact OD1-OG 3.16Å; L94-S96 VanDerWaalsContact C-N 3.34Å; L94-S96 PolarHBondContact O-N 3.39Å; S96-M99 PolarHBondContact O-N 3.39Å; S96-A100 WeakPolarHBondContact O-CB 3.18Å; S96-A100 PolarHBondContact O-N 3.44Å
97L82.6Confident78.6Confident0 Ų062.1 Ų62.10%032%0.322CS..Hα-helixtrans-61.7-47.2175.4175.862.4000111.7A61 I66 I73 V86 N93 L94 M99 A100 I101A61-L97 HydrophobicContact CB-CD2 3.85Å; I66-L97 HydrophobicContact CD1-CD2 4.06Å; I66-L97 HydrophobicContact CG1-CD2 4.04Å; I66-L97 HydrophobicContact CG2-CB 4.47Å; I66-L97 HydrophobicContact CG2-CD2 3.96Å; I73-L97 HydrophobicContact CB-CD1 4.25Å; I73-L97 HydrophobicContact CB-CD2 3.94Å; I73-L97 HydrophobicContact CD1-CD2 3.91Å; I73-L97 HydrophobicContact CG1-CD2 4.2Å; I73-L97 HydrophobicContact CG2-CD1 4.36Å; I73-L97 HydrophobicContact CG2-CD2 4.47Å; V86-L97 HydrophobicContact CB-CD1 4.48Å; V86-L97 HydrophobicContact CG1-CD1 3.71Å; V86-L97 HydrophobicContact CG2-CD1 4.27Å; N93-L97 PolarHBondContact O-N 3.47Å; N93-L97 VanDerWaalsContact O-N 3.13Å; L94-L97 PolarHBondContact O-N 3.42Å; L97-M99 VanDerWaalsContact C-N 3.3Å; L97-M99 PolarHBondContact O-N 3.39Å; L97-A100 PolarHBondContact O-N 3.24Å; L97-I101 HydrophobicContact CD1-CD1 3.98Å; L97-I101 HydrophobicContact CD1-CG1 4.22Å; L97-I101 HydrophobicContact CG-CD1 3.88Å; L97-I101 WeakPolarHBondContact O-CG1 3.03Å; L97-I101 PolarHBondContact O-N 3.1Å
98L83.6Confident78Confident45 Ų4564.2 Ų64.224%0.23634%0.338CS..Hα-helixtrans-62.1-38.9178.7-69.3177.9000111.8K62 L94 P95 I101 H102K62-L98 HydrophobicContact CG-CD1 4.44Å; L94-L98 HydrophobicContact CD1-CD1 3.99Å; L94-L98 HydrophobicContact CD1-CD2 4.22Å; L94-L98 HydrophobicContact CD1-CG 3.86Å; L94-L98 HydrophobicContact CG-CD1 3.91Å; L94-L98 HydrophobicContact CG-CG 4.19Å; L94-L98 WeakPolarHBondContact O-CG 3.17Å; L94-L98 PolarHBondContact O-N 3.41Å; P95-L98 PolarHBondContact O-N 3.23Å; L98-I101 PolarHBondContact O-N 3.19Å; L98-H102 WeakPolarHBondContact O-CB 3.35Å; L98-H102 PolarHBondContact O-N 3.09Å
99M78.5Confident77.5Confident125 Ų12569.8 Ų69.862%0.61636%0.36SS*.Hα-helixtrans-66.2-39.4175.1-168.6180-61.600112P95 S96 L97 H102 N103P95-M99 WeakPolarHBondContact O-CB 3.38Å; P95-M99 PolarHBondContact O-N 3.12Å; S96-M99 PolarHBondContact O-N 3.39Å; L97-M99 VanDerWaalsContact C-N 3.3Å; L97-M99 PolarHBondContact O-N 3.39Å; M99-H102 PolarHBondContact O-N 3.31Å; M99-N103 WeakPolarHBondContact O-CB 3.32Å; M99-N103 VanDerWaalsContact O-CG 3.22Å; M99-N103 PolarHBondContact O-N 3.16Å; M99-N103 PolarHBondContact O-ND2 3.32Å
100A81.6Confident77Confident28 Ų2870.2 Ų70.223%0.23137%0.366CS..Hα-helixtrans-66.7-42.3176.400000112.1V86 S96 L97 N103 M104V86-A100 HydrophobicContact CG2-CB 3.77Å; S96-A100 WeakPolarHBondContact O-CB 3.18Å; S96-A100 PolarHBondContact O-N 3.44Å; L97-A100 PolarHBondContact O-N 3.24Å; A100-N103 PolarHBondContact O-N 3.36Å; A100-M104 PolarHBondContact O-N 3.45Å
101I84.3Confident76.3Confident1 Ų173 Ų731%0.00538%0.384CS..Hα-helixtrans-61.3-44.2172.5-67.6165.1000110.6K54 L57 V86 L97 L98 N103 M104K54-I101 HydrophobicContact CB-CG2 4.34Å; K54-I101 HydrophobicContact CG-CG2 4.49Å; L57-I101 HydrophobicContact CB-CD1 4.07Å; L57-I101 HydrophobicContact CB-CG2 4.03Å; L57-I101 HydrophobicContact CD1-CG2 4.24Å; V86-I101 HydrophobicContact CG2-CG1 4.37Å; L97-I101 HydrophobicContact CD1-CD1 3.98Å; L97-I101 HydrophobicContact CD1-CG1 4.22Å; L97-I101 HydrophobicContact CG-CD1 3.88Å; L97-I101 WeakPolarHBondContact O-CG1 3.03Å; L97-I101 PolarHBondContact O-N 3.1Å; L98-I101 PolarHBondContact O-N 3.19Å; I101-N103 VanDerWaalsContact C-N 3.31Å; I101-N103 PolarHBondContact O-N 3.2Å; I101-M104 HydrophobicContact CG2-CE 4.46Å; I101-M104 VanDerWaalsContact O-CG 3.23Å; I101-M104 WeakPolarHBondContact O-CG 3.18Å; I101-M104 PolarHBondContact O-N 3.29Å
102H80.7Confident76.2Confident104 Ų10474.3 Ų74.348%0.48139%0.391SS..Hα-helixtrans-59.2-43.9176.8174.8-84.8000111.6K54 L98 M99 M104K54-H102 PolarHBondContact NZ-O 3.38Å; L98-H102 WeakPolarHBondContact O-CB 3.35Å; L98-H102 PolarHBondContact O-N 3.09Å; M99-H102 PolarHBondContact O-N 3.31Å; H102-M104 PolarHBondContact O-N 3.48Å
103N83Confident76.3Confident101 Ų10179.1 Ų79.154%0.5441%0.406SS..Hα-helixtrans-83.4-6.1-174.8-66.9-19.5000114.5M99 A100 I101M99-N103 WeakPolarHBondContact O-CB 3.32Å; M99-N103 VanDerWaalsContact O-CG 3.22Å; M99-N103 PolarHBondContact O-N 3.16Å; M99-N103 PolarHBondContact O-ND2 3.32Å; A100-N103 PolarHBondContact O-N 3.36Å; I101-N103 VanDerWaalsContact C-N 3.31Å; I101-N103 PolarHBondContact O-N 3.2Å
104M83.2Confident76.4Confident7 Ų777.6 Ų77.63%0.03440%0.402CS..  trans-64.1144.2178.481.4-179.417600111.1F49 V53 K54 L57 V75 A85 A100 I101 H102F49-M104 HydrophobicContact CE1-CE 4.13Å; F49-M104 HydrophobicContact CE1-CG 4.18Å; F49-M104 HydrophobicContact CE2-CE 4.16Å; F49-M104 HydrophobicContact CZ-CE 3.56Å; F49-M104 HydrophobicContact CZ-CG 3.97Å; F49-M104 HydrophobicContact CZ-SD 4.02Å; V53-M104 HydrophobicContact CG1-CE 4.39Å; K54-M104 HydrophobicContact CB-CE 4.36Å; K54-M104 HydrophobicContact CD-CE 4.39Å; K54-M104 VanDerWaalsContact CE-O 3.22Å; K54-M104 WeakPolarHBondContact CE-O 3.42Å; K54-M104 HydrophobicContact CG-CE 3.39Å; K54-M104 PolarHBondContact NZ-O 3.36Å; L57-M104 HydrophobicContact CD1-CE 3.42Å; L57-M104 VanDerWaalsContact CD1-CE 3.42Å; L57-M104 HydrophobicContact CD1-SD 4.14Å; V75-M104 HydrophobicContact CG1-SD 3.98Å; A85-M104 HydrophobicContact CB-CB 3.56Å; A85-M104 HydrophobicContact CB-CG 4.42Å; A85-M104 HydrophobicContact CB-SD 4.11Å; A100-M104 PolarHBondContact O-N 3.45Å; I101-M104 HydrophobicContact CG2-CE 4.46Å; I101-M104 VanDerWaalsContact O-CG 3.23Å; I101-M104 WeakPolarHBondContact O-CG 3.18Å; I101-M104 PolarHBondContact O-N 3.29Å; H102-M104 PolarHBondContact O-N 3.48Å
105K83.1Confident76.6Confident177 Ų17778.3 Ų78.377%0.7741%0.406SS*.  trans-124140.7179.2-65.2-174.7179.6-176.90110.1
106Q82.7Confident77.1Confident18 Ų1874.1 Ų74.18%0.08438%0.379CS..  trans-66.3135.6168.6-168-177.433.300109.5G40 T41 I44 F49 D108G40-Q106 WeakPolarHBondContact O-CG 3.34Å; T41-Q106 PolarHBondContact O-NE2 3.31Å; I44-Q106 PolarHBondContact O-NE2 2.91Å; F49-Q106 HydrophobicContact CD1-CB 3.98Å; F49-Q106 HydrophobicContact CE1-CB 4.1Å; F49-Q106 HydrophobicContact CG-CB 4.21Å; F49-Q106 HydrophobicContact CZ-CB 4.45Å; Q106-D108 PolarHBondContact O-N 3.13Å
107P78.3Confident77.6Confident22 Ų2271.8 Ų71.814%0.14336%0.362CS..  trans-53131173.4-26.933.3000112.3T79 H83 K109T79-P107 HydrophobicContact CG2-CB 4.41Å; T79-P107 HydrophobicContact CG2-CG 4.35Å; H83-P107 WeakPolarHBondContact CD2-CG 3.23Å; P107-K109 VanDerWaalsContact C-N 3.3Å; P107-K109 PolarHBondContact O-N 3.22Å
108D66Low77.7Confident135 Ų13575.5 Ų75.572%0.72238%0.379SS*.  trans-81.2-4.5-169.4-159.921.7000114.2Q106 N110Q106-D108 PolarHBondContact O-N 3.13Å; D108-N110 PolarHBondContact O-N 3.07Å; D108-N110 VanDerWaalsContact O-N 3.17Å
109K60.5Low78Confident137 Ų13773.4 Ų73.460%0.59637%0.368SS*.  trans-85.397.9-170.9-70.4178.7178.9178.40111.9P107 L111 M112P107-K109 VanDerWaalsContact C-N 3.3Å; P107-K109 PolarHBondContact O-N 3.22Å; K109-L111 PolarHBondContact O-N 3.37Å; K109-M112 HydrophobicContact CB-CE 4.36Å; K109-M112 HydrophobicContact CB-CG 3.84Å; K109-M112 HydrophobicContact CB-SD 3.6Å; K109-M112 HydrophobicContact CD-CE 3.49Å; K109-M112 VanDerWaalsContact CD-CE 3.49Å; K109-M112 HydrophobicContact CD-SD 3.83Å; K109-M112 HydrophobicContact CG-SD 4.31Å; K109-M112 PolarHBondContact O-N 3.02Å
110N57Low78.6Confident130 Ų13067.7 Ų67.770%0.69534%0.34SS*.THydrogen-bonded Turntrans-54.1-17.8-179.7-70.7-23.6000116.5D108D108-N110 PolarHBondContact O-N 3.07Å; D108-N110 VanDerWaalsContact O-N 3.17Å
111L54.5Low78.6Confident169 Ų16968.6 Ų68.689%0.88534%0.341SS*.THydrogen-bonded Turntrans-98.40.9-174.2-67.3171.3000114.5K109K109-L111 PolarHBondContact O-N 3.37Å
112M65.7Low78.5Confident29 Ų2970.1 Ų70.114%0.14335%0.349CS..PPolyproline II helixtrans-82.4132.4-176.1-65.8179142.600111.7T79 D80 K109T79-M112 HydrophobicContact CG2-CB 4.18Å; T79-M112 HydrophobicContact CG2-SD 4.29Å; T79-M112 PolarHBondContact OG1-SD 3.38Å; D80-M112 WeakPolarHBondContact OD1-CB 3.46Å; D80-M112 VanDerWaalsContact OD1-CE 3.29Å; D80-M112 WeakPolarHBondContact OD1-CE 3.46Å; D80-M112 VanDerWaalsContact OD1-CG 3.27Å; D80-M112 WeakPolarHBondContact OD1-CG 3.36Å; D80-M112 VanDerWaalsContact OD1-SD 3.37Å; K109-M112 HydrophobicContact CB-CE 4.36Å; K109-M112 HydrophobicContact CB-CG 3.84Å; K109-M112 HydrophobicContact CB-SD 3.6Å; K109-M112 HydrophobicContact CD-CE 3.49Å; K109-M112 VanDerWaalsContact CD-CE 3.49Å; K109-M112 HydrophobicContact CD-SD 3.83Å; K109-M112 HydrophobicContact CG-SD 4.31Å; K109-M112 PolarHBondContact O-N 3.02Å
113K77.1Confident78.6Confident174 Ų17465.3 Ų65.376%0.75733%0.327SS*.PPolyproline II helixtrans-92.1144.8174.7-67.1-178.3-179.4178.40109.7T79 D80 D115T79-K113 CarbonylContact C-O 3.53Å; D80-K113 PolarHBondContact N-O 3.5Å; K113-D115 PolarHBondContact O-N 3.06Å
114A82.9Confident78.1Confident33 Ų3361.3 Ų61.327%0.27331%0.305SS..PPolyproline II helixtrans-70.5120.9174.900000110.1T41 F78T41-A114 HydrophobicContact CG2-CB 3.73Å; F78-A114 HydrophobicContact CE2-CB 3.89Å
115D87.8Confident77.6Confident64 Ų6465.7 Ų65.734%0.34233%0.329SS..  trans-115.487.4170.7-170.7-17.3000109.7T79 K113 T117 H118 A119T79-D115 PolarHBondContact O-N 3.27Å; K113-D115 PolarHBondContact O-N 3.06Å; D115-T117 PolarHBondContact O-N 3.39Å; D115-T117 PolarHBondContact OD1-N 2.89Å; D115-T117 VanDerWaalsContact OD1-N 3.08Å; D115-H118 HydrophobicContact CB-CB 4.04Å; D115-H118 VanDerWaalsContact CG-CB 3.46Å; D115-H118 PolarHBondContact O-N 2.7Å; D115-H118 PolarHBondContact OD1-N 3.36Å; D115-A119 WeakPolarHBondContact O-CB 3.47Å; D115-A119 PolarHBondContact O-N 3.35Å; D115-A119 VanDerWaalsContact O-N 3.1Å
116I90.2Very high77.2Confident3 Ų363.5 Ų63.52%0.01532%0.32CS..Hα-helixtrans-63-29.6180-171.463.3000112.1L37 F78 A119 I120 L145 I151 L196L37-I116 HydrophobicContact CD2-CD1 3.77Å; F78-I116 HydrophobicContact CD1-CD1 4.38Å; F78-I116 HydrophobicContact CD2-CD1 4.46Å; F78-I116 HydrophobicContact CE1-CD1 3.74Å; F78-I116 HydrophobicContact CE2-CB 3.93Å; F78-I116 HydrophobicContact CE2-CD1 3.83Å; F78-I116 HydrophobicContact CE2-CG1 4.48Å; F78-I116 HydrophobicContact CZ-CB 4.29Å; F78-I116 HydrophobicContact CZ-CD1 3.46Å; F78-I116 VanDerWaalsContact CZ-CD1 3.46Å; F78-I116 HydrophobicContact CZ-CG1 4.41Å; I116-A119 WeakPolarHBondContact O-CB 3.35Å; I116-A119 PolarHBondContact O-N 3.38Å; I116-I120 HydrophobicContact CG1-CD1 3.99Å; I116-I120 HydrophobicContact CG1-CG1 4.42Å; I116-I120 VanDerWaalsContact O-CG1 3.23Å; I116-I120 WeakPolarHBondContact O-CG1 3.45Å; I116-I120 PolarHBondContact O-N 2.91Å; I116-L145 HydrophobicContact CD1-CD2 4.16Å; I116-I151 HydrophobicContact CG2-CG1 4.34Å; I116-L196 HydrophobicContact CG1-CD1 4.28Å
117T86.9Confident76.5Confident5 Ų562.7 Ų62.73%0.03132%0.316CS..Hα-helixtrans-73.6-46.7-176.8-47.80000110.5D115 A119 I120 L121 I155 I169D115-T117 PolarHBondContact O-N 3.39Å; D115-T117 PolarHBondContact OD1-N 2.89Å; D115-T117 VanDerWaalsContact OD1-N 3.08Å; T117-A119 PolarHBondContact O-N 3.3Å; T117-I120 PolarHBondContact O-N 3.43Å; T117-L121 PolarHBondContact O-N 3.33Å; T117-L121 VanDerWaalsContact O-N 3.08Å; T117-I155 HydrophobicContact CG2-CD1 3.22Å; T117-I155 HydrophobicContact CG2-CG1 3.96Å; T117-I169 HydrophobicContact CG2-CD1 3.29Å; T117-I169 HydrophobicContact CG2-CG1 4.46Å; T117-I169 HydrophobicContact CG2-CG2 4.11Å
118H84.7Confident76.4Confident78 Ų7862.4 Ų62.436%0.36131%0.313SS..Hα-helixtrans-57.6-40.8172.6-176.470.4000111.1D80 D115 N122D80-H118 PolarHBondContact O-CD2 3.11Å; D115-H118 HydrophobicContact CB-CB 4.04Å; D115-H118 VanDerWaalsContact CG-CB 3.46Å; D115-H118 PolarHBondContact O-N 2.7Å; D115-H118 PolarHBondContact OD1-N 3.36Å; H118-N122 PolarHBondContact CD2-ND2 2.84Å; H118-N122 VanDerWaalsContact CD2-ND2 3.32Å; H118-N122 PolarHBondContact CE1-ND2 3.19Å; H118-N122 PolarHBondContact NE2-ND2 3.25Å; H118-N122 PolarHBondContact O-N 2.91Å; H118-N122 PolarHBondContact O-ND2 3.19Å
119A90.2Very high76.6Confident1 Ų159.5 Ų59.51%0.00830%0.296CS..Hα-helixtrans-60.7-49.7176.300000112.4L37 F78 I82 D115 I116 T117 L121 N122 I123L37-A119 HydrophobicContact CD1-CB 4.22Å; L37-A119 HydrophobicContact CD2-CB 4.17Å; F78-A119 HydrophobicContact CB-CB 3.51Å; F78-A119 HydrophobicContact CD1-CB 4.39Å; F78-A119 HydrophobicContact CD2-CB 3.96Å; F78-A119 HydrophobicContact CG-CB 3.7Å; I82-A119 HydrophobicContact CG2-CB 4.17Å; D115-A119 WeakPolarHBondContact O-CB 3.47Å; D115-A119 PolarHBondContact O-N 3.35Å; D115-A119 VanDerWaalsContact O-N 3.1Å; I116-A119 WeakPolarHBondContact O-CB 3.35Å; I116-A119 PolarHBondContact O-N 3.38Å; T117-A119 PolarHBondContact O-N 3.3Å; A119-L121 PolarHBondContact O-N 2.94Å; A119-N122 PolarHBondContact O-N 3.29Å; A119-I123 HydrophobicContact CB-CD1 4.47Å; A119-I123 WeakPolarHBondContact O-CD1 3.41Å; A119-I123 WeakPolarHBondContact O-CG1 3.47Å; A119-I123 PolarHBondContact O-N 3.46Å
120I89.5Confident76.9Confident5 Ų556.7 Ų56.73%0.02629%0.294CS..Hα-helixtrans-57.2-49.7179.2-71.4164.7000111.1L37 I116 T117 N122 I123 L124 I169 L173 L196L37-I120 HydrophobicContact CD2-CG1 4.47Å; I116-I120 HydrophobicContact CG1-CD1 3.99Å; I116-I120 HydrophobicContact CG1-CG1 4.42Å; I116-I120 VanDerWaalsContact O-CG1 3.23Å; I116-I120 WeakPolarHBondContact O-CG1 3.45Å; I116-I120 PolarHBondContact O-N 2.91Å; T117-I120 PolarHBondContact O-N 3.43Å; I120-N122 VanDerWaalsContact C-N 3.28Å; I120-N122 PolarHBondContact O-N 3.16Å; I120-I123 PolarHBondContact O-N 3.35Å; I120-L124 HydrophobicContact CG2-CD1 4.36Å; I120-L124 WeakPolarHBondContact O-CG 3.46Å; I120-L124 PolarHBondContact O-N 2.91Å; I120-L124 VanDerWaalsContact O-N 3.16Å; I120-I169 HydrophobicContact CB-CG2 4.39Å; I120-I169 HydrophobicContact CG2-CG2 3.8Å; I120-L173 HydrophobicContact CD1-CD2 4.06Å; I120-L173 HydrophobicContact CG1-CD2 4.16Å; I120-L173 HydrophobicContact CG2-CB 3.83Å; I120-L173 HydrophobicContact CG2-CD1 4.31Å; I120-L173 HydrophobicContact CG2-CD2 4.01Å; I120-L173 HydrophobicContact CG2-CG 4.25Å; I120-L196 HydrophobicContact CD1-CD2 3.64Å
121L83Confident76.9Confident48 Ų4853.8 Ų53.825%0.25128%0.281SS..Hα-helixtrans-58.5-39-179-72.9172.7000112.6T117 A119 N125 I169T117-L121 PolarHBondContact O-N 3.33Å; T117-L121 VanDerWaalsContact O-N 3.08Å; A119-L121 PolarHBondContact O-N 2.94Å; L121-N125 PolarHBondContact O-ND2 3.27Å; L121-I169 HydrophobicContact CD1-CD1 4.16Å; L121-I169 HydrophobicContact CD2-CD1 4.38Å; L121-I169 HydrophobicContact CD2-CG1 4.2Å; L121-I169 HydrophobicContact CD2-CG2 3.91Å; L121-I169 HydrophobicContact CG-CD1 4.4Å; L121-I169 HydrophobicContact CG-CG2 4.07Å
122N81.4Confident76.9Confident33 Ų3352.5 Ų52.518%0.17628%0.275CS..Hα-helixtrans-74.1-37.4178.9-72.8-52000113I82 H118 A119 I120 L124 N125 F126I82-N122 HydrophobicContact CD1-CB 3.57Å; I82-N122 HydrophobicContact CG1-CB 4.33Å; I82-N122 HydrophobicContact CG2-CB 4.37Å; H118-N122 PolarHBondContact CD2-ND2 2.84Å; H118-N122 VanDerWaalsContact CD2-ND2 3.32Å; H118-N122 PolarHBondContact CE1-ND2 3.19Å; H118-N122 PolarHBondContact NE2-ND2 3.25Å; H118-N122 PolarHBondContact O-N 2.91Å; H118-N122 PolarHBondContact O-ND2 3.19Å; A119-N122 PolarHBondContact O-N 3.29Å; I120-N122 VanDerWaalsContact C-N 3.28Å; I120-N122 PolarHBondContact O-N 3.16Å; N122-L124 VanDerWaalsContact C-N 3.27Å; N122-L124 PolarHBondContact O-N 3.29Å; N122-N125 PolarHBondContact O-N 3.48Å; N122-N125 VanDerWaalsContact O-N 3.12Å; N122-F126 WeakPolarHBondContact O-CD2 3.33Å; N122-F126 PolarHBondContact O-N 3.19Å
123I82.7Confident76.2Confident2 Ų256.6 Ų56.61%0.0130%0.297CS..Hα-helixtrans-66-35-178.8-68.1158.5000111.2V35 L37 I76 A119 I120 N125 F126 G127 F128V35-I123 HydrophobicContact CG1-CG2 3.91Å; L37-I123 HydrophobicContact CB-CD1 4.06Å; L37-I123 HydrophobicContact CD1-CD1 3.24Å; L37-I123 HydrophobicContact CD1-CG1 4.41Å; L37-I123 HydrophobicContact CD2-CD1 3.21Å; L37-I123 HydrophobicContact CG-CD1 3.62Å; I76-I123 HydrophobicContact CD1-CG1 3.8Å; A119-I123 HydrophobicContact CB-CD1 4.47Å; A119-I123 WeakPolarHBondContact O-CD1 3.41Å; A119-I123 WeakPolarHBondContact O-CG1 3.47Å; A119-I123 PolarHBondContact O-N 3.46Å; I120-I123 PolarHBondContact O-N 3.35Å; I123-N125 PolarHBondContact O-N 3.31Å; I123-F126 PolarHBondContact O-N 3.06Å; I123-G127 WeakPolarHBondContact O-CA 3.48Å; I123-G127 PolarHBondContact O-N 2.71Å; I123-F128 HydrophobicContact CG2-CD2 4.25Å; I123-F128 HydrophobicContact CG2-CE2 3.86Å
124L72.8Confident75Confident17 Ų1753 Ų539%0.08930%0.3CS..Hα-helixtrans-62-21.8176.1-69.7-176.6000113.5I120 N122 E172 L173 R176I120-L124 HydrophobicContact CG2-CD1 4.36Å; I120-L124 WeakPolarHBondContact O-CG 3.46Å; I120-L124 PolarHBondContact O-N 2.91Å; I120-L124 VanDerWaalsContact O-N 3.16Å; N122-L124 VanDerWaalsContact C-N 3.27Å; N122-L124 PolarHBondContact O-N 3.29Å; L124-E172 HydrophobicContact CD1-CB 4.47Å; L124-E172 HydrophobicContact CD1-CG 4.01Å; L124-L173 HydrophobicContact CD1-CB 4.48Å; L124-L173 HydrophobicContact CD2-CD1 3.83Å; L124-R176 HydrophobicContact CD2-CB 3.89Å; L124-R176 HydrophobicContact CD2-CG 4.32Å; L124-R176 PolarHBondContact O-NH1 3.43Å
125N73.2Confident73.6Confident100 Ų10057.9 Ų57.954%0.53532%0.321SS..Hα-helixtrans-99.8-33.5179-64.4-27.7000113L121 N122 I123L121-N125 PolarHBondContact O-ND2 3.27Å; N122-N125 PolarHBondContact O-N 3.48Å; N122-N125 VanDerWaalsContact O-N 3.12Å; I123-N125 PolarHBondContact O-N 3.31Å
126F73.3Confident72Confident131 Ų13156.7 Ų56.758%0.57532%0.317SS*.Hα-helixtrans-129.5-13.3-169-54.8-66.9000115.6F84 N122 I123F84-F126 HydrophobicContact CZ-CB 4.03Å; N122-F126 WeakPolarHBondContact O-CD2 3.33Å; N122-F126 PolarHBondContact O-N 3.19Å; I123-F126 PolarHBondContact O-N 3.06Å
127G68.1Low70.5Confident0 Ų065.2 Ų65.20%036%0.357CS..THydrogen-bonded Turntrans-83.2-31-17500000113.9V35 S74 I123V35-G127 VanDerWaalsContact CG2-O 3.31Å; V35-G127 WeakPolarHBondContact CG2-O 3.33Å; S74-G127 PolarHBondContact OG-O 3.26Å; I123-G127 WeakPolarHBondContact O-CA 3.48Å; I123-G127 PolarHBondContact O-N 2.71Å
128F77.6Confident69.9Low17 Ų1771.5 Ų71.58%0.07539%0.39CS..SBendtrans-102.1154.9176.7-63.2-81.3000110.8D33 V35 I123 R141 V177D33-F128 HydrophobicContact CB-CD1 4.38Å; D33-F128 WeakPolarHBondContact OD2-CA 3.37Å; D33-F128 WeakPolarHBondContact OD2-CB 3.19Å; V35-F128 HydrophobicContact CB-CE1 4.11Å; V35-F128 HydrophobicContact CB-CZ 3.98Å; V35-F128 HydrophobicContact CG2-CD1 3.65Å; V35-F128 HydrophobicContact CG2-CD2 4.19Å; V35-F128 HydrophobicContact CG2-CE1 3.42Å; V35-F128 VanDerWaalsContact CG2-CE1 3.42Å; V35-F128 HydrophobicContact CG2-CE2 4Å; V35-F128 HydrophobicContact CG2-CG 4.03Å; V35-F128 HydrophobicContact CG2-CZ 3.6Å; I123-F128 HydrophobicContact CG2-CD2 4.25Å; I123-F128 HydrophobicContact CG2-CE2 3.86Å; F128-R141 HydrophobicContact CD1-CB 4.46Å; F128-R141 HydrophobicContact CD1-CG 4.3Å; F128-R141 HydrophobicContact CE1-CB 4.23Å; F128-V177 HydrophobicContact CE1-CG1 4.32Å; F128-V177 HydrophobicContact CE2-CG1 3.87Å; F128-V177 HydrophobicContact CZ-CG1 3.54Å
129I70.5Confident69.9Low73 Ų7370.5 Ų70.537%0.37439%0.387SS..PPolyproline II helixtrans-66139.5174.6-61.7166.6000109.3D33 L72 P88 T131 R141D33-I129 PolarHBondContact OD2-N 3.19Å; L72-I129 HydrophobicContact CB-CD1 4.26Å; L72-I129 HydrophobicContact CD1-CD1 3.17Å; L72-I129 HydrophobicContact CG-CD1 4.3Å; P88-I129 HydrophobicContact CB-CD1 4.39Å; P88-I129 HydrophobicContact CB-CG1 3.97Å; I129-T131 PolarHBondContact O-N 3.33Å; I129-R141 PolarHBondContact O-NH2 3.28Å
130S64.9Low69.8Low79 Ų7972 Ų7255%0.55240%0.396SS*.PPolyproline II helixtrans-60.8137.3-178.1-176.90000112.3N132S130-N132 VanDerWaalsContact C-N 3.3Å; S130-N132 PolarHBondContact O-N 3.49Å
131T58.6Low69.7Low68 Ų6873.6 Ų73.642%0.41740%0.401SS..  trans-82.84.2-178.748.80000114.9I129 N133 T136 R141I129-T131 PolarHBondContact O-N 3.33Å; T131-N133 PolarHBondContact O-N 2.92Å; T131-T136 HydrophobicContact CG2-CG2 4.09Å; T131-R141 VanDerWaalsContact CG2-NH1 3.33Å
132N54.8Low70.1Confident143 Ų14371.3 Ų71.377%0.76539%0.389SS*.  trans-64-5.4-171.2-68.7-5.1000114.4S130S130-N132 VanDerWaalsContact C-N 3.3Å; S130-N132 PolarHBondContact O-N 3.49Å
133N50.2Low70.8Confident114 Ų11469.8 Ų69.861%0.6138%0.381SS*.SBendtrans-102.7134.8174.3-62.6-8.2000110.3T131 D135 T136T131-N133 PolarHBondContact O-N 2.92Å; N133-D135 PolarHBondContact O-N 2.91Å; N133-T136 PolarHBondContact O-N 3.33Å; N133-T136 PolarHBondContact O-OG1 3.39Å
134A51.3Low71.4Confident98 Ų9869.8 Ų69.881%0.8138%0.381SS*.G310 helixtrans-55.3-14.3-179.300000114.6T136A134-T136 PolarHBondContact O-N 3.31Å
135D54.1Low72.6Confident136 Ų13669 Ų6973%0.72738%0.377SS*.G310 helixtrans-71.5-3.6179.6-71.3-33.3000115.3N133 Q137N133-D135 PolarHBondContact O-N 2.91Å; D135-Q137 PolarHBondContact O-N 3.02Å
136T53.6Low73.7Confident39 Ų3964.4 Ų64.424%0.23935%0.352CS..G310 helixtrans-78.7-12.4-173.654.50000116T131 N133 A134 N138 I139T131-T136 HydrophobicContact CG2-CG2 4.09Å; N133-T136 PolarHBondContact O-N 3.33Å; N133-T136 PolarHBondContact O-OG1 3.39Å; A134-T136 PolarHBondContact O-N 3.31Å; T136-N138 PolarHBondContact O-N 3.23Å; T136-N138 VanDerWaalsContact O-N 3.07Å; T136-I139 HydrophobicContact CG2-CD1 4.44Å; T136-I139 PolarHBondContact O-N 3.28Å
137Q59.8Low74.7Confident183 Ų18358.1 Ų58.186%0.85533%0.325SS*.G310 helixtrans-60.7-22.1-179.4-72.8-174.9-8.700113.7D135D135-Q137 PolarHBondContact O-N 3.02Å
138N74.3Confident75.8Confident137 Ų13759.5 Ų59.573%0.73333%0.332SS*.G310 helixtrans-103.65.9-178.3-73.5-10.6000114.6T136T136-N138 PolarHBondContact O-N 3.23Å; T136-N138 VanDerWaalsContact O-N 3.07Å
139I83.6Confident76.5Confident57 Ų5758.7 Ų58.729%0.29233%0.329SS..PPolyproline II helixtrans-99.3120.4-178.7-57176.8000110D33 T136 R141D33-I139 HydrophobicContact CB-CG2 4.01Å; T136-I139 HydrophobicContact CG2-CD1 4.44Å; T136-I139 PolarHBondContact O-N 3.28Å; I139-R141 PolarHBondContact O-N 2.99Å
140T88Confident77.4Confident32 Ų3259.4 Ų59.420%0.19633%0.333CS..EExtended strand (participates in β ladder)trans-79118175.3-60.60000110.5K31 A32 D33 N178 Y179 I226K31-T140 PolarHBondContact O-N 3.4Å; A32-T140 CarbonylContact C-O 3.42Å; A32-T140 WeakPolarHBondContact CA-O 3.45Å; A32-T140 WeakPolarHBondContact CB-O 2.72Å; D33-T140 PolarHBondContact N-O 3.36Å; T140-N178 HydrophobicContact CG2-CB 4.18Å; T140-Y179 HydrophobicContact CG2-CD2 3.97Å; T140-Y179 HydrophobicContact CG2-CE2 3.93Å; T140-I226 HydrophobicContact CG2-CG2 4.17Å
141R89Confident78.5Confident38 Ų3857.1 Ų57.114%0.14332%0.315CS..EExtended strand (participates in β ladder)trans-93126176-70-178.1172.5-158.6-15.8111.8D33 F128 I129 T131 I139 R176 V177 N178 Y179D33-R141 HydrophobicContact CB-CG 4.49Å; D33-R141 WeakPolarHBondContact O-CA 3.34Å; F128-R141 HydrophobicContact CD1-CB 4.46Å; F128-R141 HydrophobicContact CD1-CG 4.3Å; F128-R141 HydrophobicContact CE1-CB 4.23Å; I129-R141 PolarHBondContact O-NH2 3.28Å; T131-R141 VanDerWaalsContact CG2-NH1 3.33Å; I139-R141 PolarHBondContact O-N 2.99Å; R141-R176 WeakPolarHBondContact CD-O 3.27Å; R141-V177 HydrophobicContact CB-CB 4.47Å; R141-N178 PolarHBondContact N-OD1 3.01Å; R141-N178 WeakPolarHBondContact O-CB 3.27Å; R141-N178 PolarHBondContact O-N 2.87Å; R141-Y179 PolarHBondContact O-N 3.47Å
142M91.4Very high79.7Confident0 Ų057 Ų570%032%0.315CS..EExtended strand (participates in β ladder)trans-131.8134.8-175.6-177-174.4-129.500110.7D33 I34 V35 F60 I144 Y179 F181 P222 I226D33-M142 PolarHBondContact O-N 3.44Å; I34-M142 WeakPolarHBondContact CA-O 3.23Å; I34-M142 HydrophobicContact CD1-SD 4.15Å; I34-M142 HydrophobicContact CG1-CB 4.19Å; I34-M142 HydrophobicContact CG1-SD 4.29Å; I34-M142 HydrophobicContact CG2-CB 4.32Å; I34-M142 HydrophobicContact CG2-CG 4.34Å; I34-M142 HydrophobicContact CG2-SD 4.06Å; V35-M142 PolarHBondContact N-O 3.05Å; F60-M142 HydrophobicContact CZ-SD 4.38Å; M142-I144 HydrophobicContact CG-CG1 4.17Å; M142-I144 HydrophobicContact SD-CD1 3.92Å; M142-I144 HydrophobicContact SD-CG1 4.12Å; M142-Y179 WeakPolarHBondContact CA-O 3.24Å; M142-F181 HydrophobicContact CE-CD2 3.37Å; M142-F181 HydrophobicContact CE-CE2 3.03Å; M142-F181 HydrophobicContact CE-CG 4.37Å; M142-F181 HydrophobicContact CE-CZ 3.82Å; M142-F181 HydrophobicContact CG-CD2 4.15Å; M142-F181 HydrophobicContact CG-CE2 4.4Å; M142-P222 HydrophobicContact CE-CB 3.34Å; M142-P222 HydrophobicContact CE-CG 4.47Å; M142-P222 HydrophobicContact SD-CB 4.44Å; M142-I226 HydrophobicContact CE-CD1 3.22Å; M142-I226 HydrophobicContact CE-CG1 3.55Å; M142-I226 HydrophobicContact SD-CD1 3.47Å; M142-I226 WeakPolarHBondContact SD-CD1 3.44Å; M142-I226 HydrophobicContact SD-CG1 4.39Å
143L94.9Very high80.8Confident1 Ų158.4 Ų58.41%0.00532%0.317CS..EExtended strand (participates in β ladder)trans-112.4130.3168.4-17965000109.3V35 L37 L145 L173 V177 Y179 A180 F181V35-L143 HydrophobicContact CB-CD1 3.95Å; V35-L143 HydrophobicContact CG1-CD1 3.89Å; V35-L143 WeakPolarHBondContact O-CA 3.46Å; V35-L143 WeakPolarHBondContact O-CD1 3.49Å; L37-L143 HydrophobicContact CB-CD1 3.89Å; L143-L145 HydrophobicContact CB-CD1 4.48Å; L143-L145 HydrophobicContact CD1-CG 4.5Å; L143-L145 HydrophobicContact CD2-CD1 3.63Å; L143-L145 HydrophobicContact CD2-CD2 4.04Å; L143-L145 HydrophobicContact CD2-CG 3.85Å; L143-L145 HydrophobicContact CG-CD1 3.64Å; L143-L145 HydrophobicContact CG-CG 3.86Å; L143-L173 HydrophobicContact CD2-CD1 3.68Å; L143-L173 HydrophobicContact CD2-CD2 3.89Å; L143-L173 HydrophobicContact CD2-CG 4.33Å; L143-V177 HydrophobicContact CB-CG1 4.5Å; L143-Y179 PolarHBondContact N-O 2.71Å; L143-A180 HydrophobicContact CB-CB 4.44Å; L143-A180 CarbonylContact O-C 3.53Å; L143-A180 WeakPolarHBondContact O-CA 3.44Å; L143-F181 PolarHBondContact O-N 3.05Å
144I96.3Very high82.2Confident2 Ų258.2 Ų58.21%0.0131%0.312CS..EExtended strand (participates in β ladder)trans-117.8114.7171-57.6167.4000107.8I34 V35 F36 L37 F60 M142 F181 I183 P222I34-I144 HydrophobicContact CG2-CD1 4.03Å; V35-I144 PolarHBondContact O-N 3.36Å; F36-I144 WeakPolarHBondContact CA-O 3.45Å; F36-I144 HydrophobicContact CD1-CB 3.68Å; F36-I144 HydrophobicContact CD1-CD1 4.26Å; F36-I144 HydrophobicContact CD1-CG2 3.85Å; F36-I144 HydrophobicContact CE1-CB 3.67Å; F36-I144 HydrophobicContact CE1-CD1 3.45Å; F36-I144 VanDerWaalsContact CE1-CD1 3.45Å; F36-I144 HydrophobicContact CE1-CG1 4.14Å; F36-I144 HydrophobicContact CE1-CG2 3.68Å; F36-I144 HydrophobicContact CE2-CD1 4.38Å; F36-I144 HydrophobicContact CZ-CD1 3.54Å; L37-I144 PolarHBondContact N-O 2.96Å; F60-I144 HydrophobicContact CE1-CD1 3.9Å; F60-I144 HydrophobicContact CE2-CD1 4.49Å; F60-I144 HydrophobicContact CZ-CD1 3.86Å; M142-I144 HydrophobicContact CG-CG1 4.17Å; M142-I144 HydrophobicContact SD-CD1 3.92Å; M142-I144 HydrophobicContact SD-CG1 4.12Å; I144-F181 CarbonylContact C-O 3.44Å; I144-F181 WeakPolarHBondContact CA-O 3.47Å; I144-F181 HydrophobicContact CG1-CB 4.12Å; I144-F181 HydrophobicContact CG2-CB 4.44Å; I144-I183 HydrophobicContact CG2-CD1 4.27Å; I144-P222 HydrophobicContact CD1-CB 4.48Å; I144-P222 HydrophobicContact CD1-CG 4.03Å
145L96.8Very high83.3Confident1 Ų155 Ų551%0.00528%0.281CS..EExtended strand (participates in β ladder)trans-102140-177.3-54.595.5000111.2L37 I116 L143 T147 A180 F181 I183 L196L37-L145 HydrophobicContact CD2-CD2 4.15Å; L37-L145 CarbonylContact O-C 3.48Å; L37-L145 VanDerWaalsContact O-CA 3.3Å; L37-L145 WeakPolarHBondContact O-CA 3.43Å; I116-L145 HydrophobicContact CD1-CD2 4.16Å; L143-L145 HydrophobicContact CB-CD1 4.48Å; L143-L145 HydrophobicContact CD1-CG 4.5Å; L143-L145 HydrophobicContact CD2-CD1 3.63Å; L143-L145 HydrophobicContact CD2-CD2 4.04Å; L143-L145 HydrophobicContact CD2-CG 3.85Å; L143-L145 HydrophobicContact CG-CD1 3.64Å; L143-L145 HydrophobicContact CG-CG 3.86Å; L145-T147 HydrophobicContact CB-CG2 4.34Å; L145-A180 HydrophobicContact CD1-CB 4.49Å; L145-F181 WeakPolarHBondContact CD1-O 2.97Å; L145-F181 PolarHBondContact N-O 2.97Å; L145-I183 WeakPolarHBondContact O-CA 3.44Å; L145-I183 VanDerWaalsContact O-CB 3.3Å; L145-I183 WeakPolarHBondContact O-CB 3.43Å; L145-I183 PolarHBondContact O-N 2.67Å; L145-L196 HydrophobicContact CD2-CB 4.4Å; L145-L196 HydrophobicContact CD2-CD1 4.24Å
146L96.6Very high84Confident3 Ų355.7 Ų55.72%0.01628%0.28CS..EExtended strand (participates in β ladder)trans-119.9110.2162.5-17564.6000108L37 L38 D39 I44 V53 I183 I185 L206 L215L37-L146 PolarHBondContact O-N 2.93Å; L38-L146 HydrophobicContact CD2-CB 3.72Å; L38-L146 HydrophobicContact CD2-CD2 4.44Å; D39-L146 WeakPolarHBondContact CB-O 3.02Å; D39-L146 PolarHBondContact N-O 3.19Å; I44-L146 HydrophobicContact CD1-CD2 3.55Å; I44-L146 HydrophobicContact CD1-CG 4Å; V53-L146 HydrophobicContact CG1-CD2 4.31Å; V53-L146 HydrophobicContact CG2-CD2 3.62Å; L146-I183 CarbonylContact C-O 3.47Å; L146-I183 WeakPolarHBondContact CA-O 3.33Å; L146-I183 HydrophobicContact CD1-CB 3.9Å; L146-I183 HydrophobicContact CD1-CG2 3.69Å; L146-I185 HydrophobicContact CD1-CG2 3.65Å; L146-I185 HydrophobicContact CG-CG2 3.71Å; L146-L206 HydrophobicContact CD1-CD1 4.21Å; L146-L215 HydrophobicContact CD1-CD1 4.34Å; L146-L215 HydrophobicContact CD2-CD2 4.06Å
147T95.1Very high84.7Confident0 Ų057.5 Ų57.50%029%0.285CS..EExtended strand (participates in β ladder)trans-149.6156-164.9179.10000113.1L145 G149 I183 G184 I185 L196L145-T147 HydrophobicContact CB-CG2 4.34Å; T147-G149 PolarHBondContact O-N 3.14Å; T147-G149 PolarHBondContact OG1-N 2.95Å; T147-G149 VanDerWaalsContact OG1-N 3.08Å; T147-I183 PolarHBondContact N-O 3.46Å; T147-G184 CarbonylContact O-C 3.57Å; T147-G184 VanDerWaalsContact O-CA 3.27Å; T147-G184 WeakPolarHBondContact O-CA 3.45Å; T147-I185 PolarHBondContact O-N 3.25Å; T147-L196 HydrophobicContact CG2-CD1 3.94Å
148N90.5Very high84.8Confident29 Ų2958.7 Ų58.716%0.15529%0.288CS..  trans-74.6-6.5167.370.57.7000114.1N150 I185 A188 N189N148-N150 PolarHBondContact ND2-ND2 3.22Å; N148-N150 PolarHBondContact O-N 3.15Å; N148-N150 WeakPolarHBondContact OD1-CB 3.42Å; N148-N150 PolarHBondContact OD1-N 3.15Å; N148-I185 HydrophobicContact CB-CD1 3.75Å; N148-I185 HydrophobicContact CB-CG1 4.09Å; N148-A188 CarbonylContact O-C 3.55Å; N148-A188 VanDerWaalsContact O-CA 3.28Å; N148-A188 WeakPolarHBondContact O-CA 3.42Å; N148-A188 WeakPolarHBondContact O-CB 3.26Å; N148-N189 PolarHBondContact O-N 3.38Å
149G91.5Very high84.2Confident0 Ų059.5 Ų59.50%029%0.292CS..  trans67.611.9178.500000114.9T147 I151 G192T147-G149 PolarHBondContact O-N 3.14Å; T147-G149 PolarHBondContact OG1-N 2.95Å; T147-G149 VanDerWaalsContact OG1-N 3.08Å; G149-I151 PolarHBondContact O-N 3.42Å; G149-G192 VanDerWaalsContact O-CA 3.31Å; G149-G192 WeakPolarHBondContact O-CA 3.1Å
150N90.7Very high83.1Confident87 Ų8764.1 Ų64.147%0.46531%0.31SS..  trans-81.9104.6177-71-35000109.8N148 N189N148-N150 PolarHBondContact ND2-ND2 3.22Å; N148-N150 PolarHBondContact O-N 3.15Å; N148-N150 WeakPolarHBondContact OD1-CB 3.42Å; N148-N150 PolarHBondContact OD1-N 3.15Å; N150-N189 VanDerWaalsContact OD1-CB 3.3Å; N150-N189 WeakPolarHBondContact OD1-CB 3.18Å; N150-N189 PolarHBondContact OD1-ND2 3.4Å
151I88.5Confident81.9Confident32 Ų3272 Ų7216%0.16435%0.345CS..  trans-112.7118.5180-49.3168.5000107.1I116 G149 I170 G192 K195 L196I116-I151 HydrophobicContact CG2-CG1 4.34Å; G149-I151 PolarHBondContact O-N 3.42Å; I151-I170 HydrophobicContact CD1-CD1 3.9Å; I151-I170 HydrophobicContact CG2-CD1 4.22Å; I151-G192 WeakPolarHBondContact CD1-O 3.39Å; I151-K195 HydrophobicContact CD1-CB 4.21Å; I151-K195 HydrophobicContact CD1-CD 4.36Å; I151-L196 HydrophobicContact CD1-CD1 3.97Å; I151-L196 HydrophobicContact CD1-CD2 3.94Å; I151-L196 HydrophobicContact CD1-CG 3.66Å; I151-L196 HydrophobicContact CG1-CD1 4.34Å; I151-L196 HydrophobicContact CG1-CG 4.49Å
152P83.8Confident80.9Confident64 Ų6474.6 Ų74.642%0.41636%0.361SS..  trans-55.1150171.8-21.632.4000110.7S166P152-S166 WeakPolarHBondContact O-CB 3.45Å; P152-S166 PolarHBondContact O-OG 3.19Å
153E77.9Confident80Confident174 Ų17478.7 Ų78.781%0.81338%0.381SS*.SBendtrans-72.6-41.9174.9-70.6-176.6174.800111.6S166E153-S166 PolarHBondContact O-N 2.93Å; E153-S166 VanDerWaalsContact O-N 3.14Å
154E78Confident79.4Confident110 Ų11079.8 Ų79.851%0.51439%0.388SS..EExtended strand (participates in β ladder)trans-130.2139.3-177.4-69.6-176.9173.100110.2I163E154-I163 HydrophobicContact CB-CG2 3.77Å; E154-I163 HydrophobicContact CG-CG2 3.93Å
155I75.7Confident78.8Confident31 Ų3185.1 Ų85.116%0.15941%0.411CS..EExtended strand (participates in β ladder)trans-112.8119.5175.5-61.5122.7000108.9T117 I163 T164 S166 I169T117-I155 HydrophobicContact CG2-CD1 3.22Å; T117-I155 HydrophobicContact CG2-CG1 3.96Å; I155-I163 WeakPolarHBondContact O-CA 3.39Å; I155-T164 PolarHBondContact N-O 3.45Å; I155-T164 PolarHBondContact O-N 3.17Å; I155-S166 WeakPolarHBondContact CD1-OG 3.25Å; I155-I169 HydrophobicContact CD1-CD1 3.51Å
156Q68.1Low78.2Confident150 Ų15085.1 Ų85.170%0.70141%0.412SS*.EExtended strand (participates in β ladder)trans-88.3113.3170.9-77.6-177.7-6.700109.8K158 I163Q156-K158 PolarHBondContact O-N 2.87Å; Q156-I163 HydrophobicContact CG-CG1 4.02Å
157H67.2Low77.7Confident76 Ų7688.5 Ų88.535%0.35243%0.43SS..  trans-72.8115169.9-71.5-77.2000109.4D159 K160 I162 T164H157-D159 PolarHBondContact O-N 3.38Å; H157-K160 PolarHBondContact O-N 3.32Å; H157-I162 PolarHBondContact N-O 2.93Å; H157-T164 PolarHBondContact CD2-OG1 3.5Å; H157-T164 PolarHBondContact NE2-OG1 2.78Å
158K63.1Low77.4Confident208 Ų20893.5 Ų93.590%0.90445%0.453SS*.THydrogen-bonded Turntrans-49-31.8-179.9-77.3-174.8177.3178.10113Q156Q156-K158 PolarHBondContact O-N 2.87Å
159D62.3Low77.3Confident154 Ų15492.4 Ų92.482%0.82445%0.447SS*.THydrogen-bonded Turntrans-94.8-9.5-169.8-57.2-32.8000115.2H157H157-D159 PolarHBondContact O-N 3.38Å
160K59.8Low77.3Confident155 Ų15592.8 Ų92.867%0.67445%0.449SS*.THydrogen-bonded Turntrans-137.42.9-169.3-71.8-170.3178.2178.80118.4H157 I162H157-K160 PolarHBondContact O-N 3.32Å; K160-I162 HydrophobicContact CB-CB 4.36Å; K160-I162 HydrophobicContact CB-CD1 3.77Å; K160-I162 HydrophobicContact CB-CG1 3.94Å; K160-I162 HydrophobicContact CD-CD1 4.03Å; K160-I162 WeakPolarHBondContact O-CG1 3.34Å; K160-I162 PolarHBondContact O-N 3.45Å
161Q62.7Low77.3Confident198 Ų19894.9 Ų94.993%0.92546%0.456SS*.  trans50.917-170.3-70-175.811.500113.9
162I68.8Low77.3Confident92 Ų9296.6 Ų96.647%0.47246%0.464SS..  trans-89.5123.4176.5-64.4168.4000107.1H157 K160H157-I162 PolarHBondContact N-O 2.93Å; K160-I162 HydrophobicContact CB-CB 4.36Å; K160-I162 HydrophobicContact CB-CD1 3.77Å; K160-I162 HydrophobicContact CB-CG1 3.94Å; K160-I162 HydrophobicContact CD-CD1 4.03Å; K160-I162 WeakPolarHBondContact O-CG1 3.34Å; K160-I162 PolarHBondContact O-N 3.45Å
163I72.6Confident77.6Confident85 Ų8593.6 Ų93.644%0.43644%0.444SS..EExtended strand (participates in β ladder)trans-96.9113.2171.6-61.5173.5000107.1E154 I155 Q156E154-I163 HydrophobicContact CB-CG2 3.77Å; E154-I163 HydrophobicContact CG-CG2 3.93Å; I155-I163 WeakPolarHBondContact O-CA 3.39Å; Q156-I163 HydrophobicContact CG-CG1 4.02Å
164T80.5Confident78.3Confident25 Ų2587.3 Ų87.315%0.15342%0.415CS..EExtended strand (participates in β ladder)trans-99.5131.9174.9-48.40000108.4I155 H157 E168 I169I155-T164 PolarHBondContact N-O 3.45Å; I155-T164 PolarHBondContact O-N 3.17Å; H157-T164 PolarHBondContact CD2-OG1 3.5Å; H157-T164 PolarHBondContact NE2-OG1 2.78Å; T164-E168 HydrophobicContact CG2-CB 4.47Å; T164-I169 HydrophobicContact CG2-CD1 3.97Å; T164-I169 HydrophobicContact CG2-CG1 3.91Å
165K84.4Confident78.8Confident113 Ų11386.5 Ų86.549%0.49142%0.421SS..EExtended strand (participates in β ladder)trans-76.6137173.9-71.2-177.8178.6178.60109.5D167 E168K165-D167 PolarHBondContact O-N 2.87Å; K165-D167 VanDerWaalsContact O-N 3.12Å; K165-E168 HydrophobicContact CB-CG 4.29Å; K165-E168 WeakPolarHBondContact O-CB 3.31Å; K165-E168 PolarHBondContact O-N 2.97Å
166S84Confident79.3Confident2 Ų289.4 Ų89.41%0.01443%0.43CS..Hα-helixtrans-61.4-25.9178.3-61.50000113P152 E153 I155 E168 I169 I170P152-S166 WeakPolarHBondContact O-CB 3.45Å; P152-S166 PolarHBondContact O-OG 3.19Å; E153-S166 PolarHBondContact O-N 2.93Å; E153-S166 VanDerWaalsContact O-N 3.14Å; I155-S166 WeakPolarHBondContact CD1-OG 3.25Å; S166-E168 VanDerWaalsContact C-N 3.29Å; S166-E168 PolarHBondContact O-N 3.44Å; S166-I169 PolarHBondContact O-N 2.66Å; S166-I170 VanDerWaalsContact O-CG1 3.24Å; S166-I170 WeakPolarHBondContact O-CG1 3.33Å; S166-I170 PolarHBondContact O-N 2.92Å
167D87.4Confident80.4Confident74 Ų7482.4 Ų82.440%0.39640%0.397SS..Hα-helixtrans-58.2-38171.7-81.1-61.2000113.2K165 I170 Q171 K195K165-D167 PolarHBondContact O-N 2.87Å; K165-D167 VanDerWaalsContact O-N 3.12Å; D167-I170 PolarHBondContact O-N 3.03Å; D167-Q171 WeakPolarHBondContact O-CB 3.46Å; D167-Q171 WeakPolarHBondContact O-CG 3.38Å; D167-Q171 PolarHBondContact O-N 3.03Å; D167-K195 WeakPolarHBondContact OD1-CE 3.31Å; D167-K195 IonicContact OD1-NZ 3.2Å; D167-K195 PolarHBondContact OD1-NZ 3.29Å; D167-K195 IonicContact OD2-NZ 2.87Å; D167-K195 PolarHBondContact OD2-NZ 2.98Å
168E88.2Confident81.5Confident104 Ų10482.5 Ų82.549%0.48640%0.401SS..Hα-helixtrans-68.6-40.4179.9-66.1168.5-17500110.6T164 K165 S166 Q171 E172T164-E168 HydrophobicContact CG2-CB 4.47Å; K165-E168 HydrophobicContact CB-CG 4.29Å; K165-E168 WeakPolarHBondContact O-CB 3.31Å; K165-E168 PolarHBondContact O-N 2.97Å; S166-E168 VanDerWaalsContact C-N 3.29Å; S166-E168 PolarHBondContact O-N 3.44Å; E168-Q171 PolarHBondContact O-N 3.42Å; E168-E172 WeakPolarHBondContact O-CB 3.41Å; E168-E172 PolarHBondContact O-N 2.75Å
169I88.2Confident83Confident6 Ų675.9 Ų75.93%0.03137%0.37CS..Hα-helixtrans-68.8-39.7178.2-61.3171.1000111T117 I120 L121 I155 T164 S166 E172 L173T117-I169 HydrophobicContact CG2-CD1 3.29Å; T117-I169 HydrophobicContact CG2-CG1 4.46Å; T117-I169 HydrophobicContact CG2-CG2 4.11Å; I120-I169 HydrophobicContact CB-CG2 4.39Å; I120-I169 HydrophobicContact CG2-CG2 3.8Å; L121-I169 HydrophobicContact CD1-CD1 4.16Å; L121-I169 HydrophobicContact CD2-CD1 4.38Å; L121-I169 HydrophobicContact CD2-CG1 4.2Å; L121-I169 HydrophobicContact CD2-CG2 3.91Å; L121-I169 HydrophobicContact CG-CD1 4.4Å; L121-I169 HydrophobicContact CG-CG2 4.07Å; I155-I169 HydrophobicContact CD1-CD1 3.51Å; T164-I169 HydrophobicContact CG2-CD1 3.97Å; T164-I169 HydrophobicContact CG2-CG1 3.91Å; S166-I169 PolarHBondContact O-N 2.66Å; I169-E172 PolarHBondContact O-N 3.23Å; I169-L173 WeakPolarHBondContact O-CB 3.48Å; I169-L173 PolarHBondContact O-N 3.34Å
170I91.5Very high84.5Confident8 Ų868.5 Ų68.54%0.04133%0.331CS..Hα-helixtrans-67.8-39.8175.7-66.9168.5000110.5I151 S166 D167 E172 L173 H174 K195 L196I151-I170 HydrophobicContact CD1-CD1 3.9Å; I151-I170 HydrophobicContact CG2-CD1 4.22Å; S166-I170 VanDerWaalsContact O-CG1 3.24Å; S166-I170 WeakPolarHBondContact O-CG1 3.33Å; S166-I170 PolarHBondContact O-N 2.92Å; D167-I170 PolarHBondContact O-N 3.03Å; I170-E172 VanDerWaalsContact C-N 3.34Å; I170-L173 WeakPolarHBondContact O-CB 3.45Å; I170-L173 PolarHBondContact O-N 3.28Å; I170-H174 WeakPolarHBondContact O-CB 3.45Å; I170-H174 PolarHBondContact O-CD2 2.05Å; I170-H174 VanDerWaalsContact O-CG 3.23Å; I170-H174 PolarHBondContact O-N 3.27Å; I170-K195 HydrophobicContact CD1-CD 3.78Å; I170-K195 HydrophobicContact CD1-CG 3.85Å; I170-K195 WeakPolarHBondContact CG2-O 3.46Å; I170-L196 HydrophobicContact CD1-CD2 4.34Å; I170-L196 HydrophobicContact CG1-CD2 4.23Å
171Q90.4Very high86.3Confident131 Ų13161.3 Ų61.361%0.61230%0.3SS*.Hα-helixtrans-62.3-42.3173.4-77.2174.412.200111.6D167 E168 H174 S175D167-Q171 WeakPolarHBondContact O-CB 3.46Å; D167-Q171 WeakPolarHBondContact O-CG 3.38Å; D167-Q171 PolarHBondContact O-N 3.03Å; E168-Q171 PolarHBondContact O-N 3.42Å; Q171-H174 PolarHBondContact O-N 3.08Å; Q171-S175 WeakPolarHBondContact O-CB 3.39Å; Q171-S175 PolarHBondContact O-N 3.27Å
172E88.4Confident87.9Confident69 Ų6951.9 Ų51.932%0.32226%0.256SS..Hα-helixtrans-61.7-46.7175-170-178.2178.400111L124 E168 I169 I170 H174 S175 R176L124-E172 HydrophobicContact CD1-CB 4.47Å; L124-E172 HydrophobicContact CD1-CG 4.01Å; E168-E172 WeakPolarHBondContact O-CB 3.41Å; E168-E172 PolarHBondContact O-N 2.75Å; I169-E172 PolarHBondContact O-N 3.23Å; I170-E172 VanDerWaalsContact C-N 3.34Å; E172-H174 VanDerWaalsContact C-N 3.35Å; E172-H174 PolarHBondContact O-N 3.49Å; E172-S175 PolarHBondContact O-N 3.46Å; E172-S175 VanDerWaalsContact O-N 3.12Å; E172-S175 PolarHBondContact O-OG 3.07Å; E172-R176 PolarHBondContact O-N 3.08Å; E172-R176 IonicContact OE1-CZ 3.68Å; E172-R176 IonicContact OE1-NE 2.88Å; E172-R176 PolarHBondContact OE1-NE 3.24Å; E172-R176 IonicContact OE1-NH2 2.86Å; E172-R176 PolarHBondContact OE1-NH2 3.34Å
173L90.2Very high89.2Confident0 Ų047.7 Ų47.70%023%0.234CC..Hα-helixtrans-54.1-52.6173.3170.262.9000111.3I120 L124 L143 I169 I170 S175 R176 V177I120-L173 HydrophobicContact CD1-CD2 4.06Å; I120-L173 HydrophobicContact CG1-CD2 4.16Å; I120-L173 HydrophobicContact CG2-CB 3.83Å; I120-L173 HydrophobicContact CG2-CD1 4.31Å; I120-L173 HydrophobicContact CG2-CD2 4.01Å; I120-L173 HydrophobicContact CG2-CG 4.25Å; L124-L173 HydrophobicContact CD1-CB 4.48Å; L124-L173 HydrophobicContact CD2-CD1 3.83Å; L143-L173 HydrophobicContact CD2-CD1 3.68Å; L143-L173 HydrophobicContact CD2-CD2 3.89Å; L143-L173 HydrophobicContact CD2-CG 4.33Å; I169-L173 WeakPolarHBondContact O-CB 3.48Å; I169-L173 PolarHBondContact O-N 3.34Å; I170-L173 WeakPolarHBondContact O-CB 3.45Å; I170-L173 PolarHBondContact O-N 3.28Å; L173-S175 PolarHBondContact O-N 3.23Å; L173-R176 PolarHBondContact O-N 3.37Å; L173-R176 VanDerWaalsContact O-N 3.08Å; L173-V177 HydrophobicContact CD1-CG1 4.24Å; L173-V177 PolarHBondContact O-N 3.08Å
174H93.1Very high90.2Very high43 Ų4343.6 Ų43.620%0.19921%0.213CC..Hα-helixtrans-62.8-29.2180-72.2-177.4000112.2I170 Q171 E172 R176 K195 L196 A197 K198I170-H174 WeakPolarHBondContact O-CB 3.45Å; I170-H174 PolarHBondContact O-CD2 2.05Å; I170-H174 VanDerWaalsContact O-CG 3.23Å; I170-H174 PolarHBondContact O-N 3.27Å; Q171-H174 PolarHBondContact O-N 3.08Å; E172-H174 VanDerWaalsContact C-N 3.35Å; E172-H174 PolarHBondContact O-N 3.49Å; H174-R176 VanDerWaalsContact C-N 3.32Å; H174-K195 PolarHBondContact CE1-O 3.1Å; H174-L196 PolarHBondContact NE2-O 3.35Å; H174-A197 PolarHBondContact CE1-O 3.39Å; H174-K198 HydrophobicContact CB-CD 3.99Å; H174-K198 PolarHBondContact O-NZ 2.68Å
175S88.8Confident90.7Very high92 Ų9242.5 Ų42.564%0.64321%0.206SC*.Hα-helixtrans-70.7-27175.778.40000113.1Q171 E172 L173Q171-S175 WeakPolarHBondContact O-CB 3.39Å; Q171-S175 PolarHBondContact O-N 3.27Å; E172-S175 PolarHBondContact O-N 3.46Å; E172-S175 VanDerWaalsContact O-N 3.12Å; E172-S175 PolarHBondContact O-OG 3.07Å; L173-S175 PolarHBondContact O-N 3.23Å
176R86.2Confident90.6Very high92 Ų9238.8 Ų38.835%0.34719%0.194SC..Hα-helixtrans-96.2-12.1-174.3-67.2-174.6-175.4-157.510.4114.9L124 R141 E172 L173 H174L124-R176 HydrophobicContact CD2-CB 3.89Å; L124-R176 HydrophobicContact CD2-CG 4.32Å; L124-R176 PolarHBondContact O-NH1 3.43Å; R141-R176 WeakPolarHBondContact CD-O 3.27Å; E172-R176 PolarHBondContact O-N 3.08Å; E172-R176 IonicContact OE1-CZ 3.68Å; E172-R176 IonicContact OE1-NE 2.88Å; E172-R176 PolarHBondContact OE1-NE 3.24Å; E172-R176 IonicContact OE1-NH2 2.86Å; E172-R176 PolarHBondContact OE1-NH2 3.34Å; L173-R176 PolarHBondContact O-N 3.37Å; L173-R176 VanDerWaalsContact O-N 3.08Å; H174-R176 VanDerWaalsContact C-N 3.32Å
177V90.1Very high90.5Very high4 Ų441.1 Ų41.12%0.02422%0.218CC..  trans-120.2146.7178.8-54.70000112.1F128 R141 L143 L173 A180 K198F128-V177 HydrophobicContact CE1-CG1 4.32Å; F128-V177 HydrophobicContact CE2-CG1 3.87Å; F128-V177 HydrophobicContact CZ-CG1 3.54Å; R141-V177 HydrophobicContact CB-CB 4.47Å; L143-V177 HydrophobicContact CB-CG1 4.5Å; L173-V177 HydrophobicContact CD1-CG1 4.24Å; L173-V177 PolarHBondContact O-N 3.08Å; V177-A180 HydrophobicContact CG2-CB 4.22Å; V177-K198 PolarHBondContact O-NZ 2.66Å
178N91.2Very high90.6Very high78 Ų7838.1 Ų38.142%0.41720%0.204SC..SBendtrans-72.2-43.9173.4-59.491.1000110.3T140 R141T140-N178 HydrophobicContact CG2-CB 4.18Å; R141-N178 PolarHBondContact N-OD1 3.01Å; R141-N178 WeakPolarHBondContact O-CB 3.27Å; R141-N178 PolarHBondContact O-N 2.87Å
179Y94.1Very high90.7Very high68 Ų6836.3 Ų36.327%0.26720%0.198SC..EExtended strand (participates in β ladder)trans-134.1143.3-179.4-54.5-72.9000112.2T140 R141 M142 L143 F181 Y202 V225T140-Y179 HydrophobicContact CG2-CD2 3.97Å; T140-Y179 HydrophobicContact CG2-CE2 3.93Å; R141-Y179 PolarHBondContact O-N 3.47Å; M142-Y179 WeakPolarHBondContact CA-O 3.24Å; L143-Y179 PolarHBondContact N-O 2.71Å; Y179-F181 VanDerWaalsContact CB-CE2 3.49Å; Y179-F181 HydrophobicContact CG-CE2 4.12Å; Y179-Y202 HydrophobicContact CD1-CD2 4.46Å; Y179-Y202 AromaticContact CD1-CE2 3.77Å; Y179-Y202 HydrophobicContact CD1-CE2 3.77Å; Y179-Y202 HydrophobicContact CE1-CE2 4.26Å; Y179-V225 HydrophobicContact CD1-CG1 4.21Å; Y179-V225 HydrophobicContact CE1-CG1 3.9Å
180A95.1Very high90.9Very high0 Ų040.8 Ų40.80%022%0.218CC..EExtended strand (participates in β ladder)trans-129.4118.1168.900000109.3L143 L145 V177 L196 A197 K198L143-A180 HydrophobicContact CB-CB 4.44Å; L143-A180 CarbonylContact O-C 3.53Å; L143-A180 WeakPolarHBondContact O-CA 3.44Å; L145-A180 HydrophobicContact CD1-CB 4.49Å; V177-A180 HydrophobicContact CG2-CB 4.22Å; A180-L196 WeakPolarHBondContact CB-O 3.37Å; A180-A197 CarbonylContact O-C 3.49Å; A180-A197 VanDerWaalsContact O-CA 3.27Å; A180-A197 WeakPolarHBondContact O-CA 3.37Å; A180-K198 HydrophobicContact CB-CB 3.85Å; A180-K198 PolarHBondContact N-O 2.98Å; A180-K198 VanDerWaalsContact N-O 3.07Å; A180-K198 PolarHBondContact O-N 3.36Å
181F96.5Very high90.9Very high4 Ų445 Ų452%0.01825%0.246CC..EExtended strand (participates in β ladder)trans-105.2118-179.2-77.2-88.5000107.7M142 L143 I144 L145 Y179 Y202 F220 P222 V225M142-F181 HydrophobicContact CE-CD2 3.37Å; M142-F181 HydrophobicContact CE-CE2 3.03Å; M142-F181 HydrophobicContact CE-CG 4.37Å; M142-F181 HydrophobicContact CE-CZ 3.82Å; M142-F181 HydrophobicContact CG-CD2 4.15Å; M142-F181 HydrophobicContact CG-CE2 4.4Å; L143-F181 PolarHBondContact O-N 3.05Å; I144-F181 CarbonylContact C-O 3.44Å; I144-F181 WeakPolarHBondContact CA-O 3.47Å; I144-F181 HydrophobicContact CG1-CB 4.12Å; I144-F181 HydrophobicContact CG2-CB 4.44Å; L145-F181 WeakPolarHBondContact CD1-O 2.97Å; L145-F181 PolarHBondContact N-O 2.97Å; Y179-F181 VanDerWaalsContact CB-CE2 3.49Å; Y179-F181 HydrophobicContact CG-CE2 4.12Å; F181-Y202 HydrophobicContact CD1-CD2 4.1Å; F181-Y202 AromaticContact CD1-CG 3.99Å; F181-Y202 HydrophobicContact CD1-CG 3.99Å; F181-Y202 HydrophobicContact CD2-CD2 4.49Å; F181-Y202 HydrophobicContact CE1-CD1 4.19Å; F181-Y202 AromaticContact CE1-CD2 3.55Å; F181-Y202 HydrophobicContact CE1-CD2 3.55Å; F181-Y202 HydrophobicContact CE1-CE2 4.09Å; F181-Y202 AromaticContact CE1-CG 3.63Å; F181-Y202 HydrophobicContact CE1-CG 3.63Å; F181-Y202 AromaticContact CE2-CD2 3.97Å; F181-Y202 HydrophobicContact CE2-CD2 3.97Å; F181-Y202 HydrophobicContact CE2-CE2 4.34Å; F181-Y202 AromaticContact CZ-CD2 3.5Å; F181-Y202 HydrophobicContact CZ-CD2 3.5Å; F181-Y202 VanDerWaalsContact CZ-CD2 3.5Å; F181-Y202 AromaticContact CZ-CE2 3.72Å; F181-Y202 HydrophobicContact CZ-CE2 3.72Å; F181-Y202 HydrophobicContact CZ-CG 4.08Å; F181-F220 HydrophobicContact CB-CE1 4.25Å; F181-F220 HydrophobicContact CB-CZ 3.79Å; F181-F220 HydrophobicContact CD1-CE1 4.37Å; F181-F220 HydrophobicContact CD1-CE2 4.08Å; F181-F220 AromaticContact CD1-CZ 3.54Å; F181-F220 HydrophobicContact CD1-CZ 3.54Å; F181-F220 HydrophobicContact CG-CZ 4.07Å; F181-P222 HydrophobicContact CD1-CB 4.24Å; F181-P222 HydrophobicContact CD1-CG 4.37Å; F181-P222 HydrophobicContact CD2-CB 4.36Å; F181-P222 HydrophobicContact CE1-CB 4.12Å; F181-P222 HydrophobicContact CE2-CB 4.26Å; F181-P222 HydrophobicContact CG-CB 4.34Å; F181-P222 HydrophobicContact CG-CG 4.46Å; F181-P222 HydrophobicContact CZ-CB 4.12Å; F181-V225 HydrophobicContact CE1-CB 4.39Å; F181-V225 HydrophobicContact CE1-CG2 3.96Å; F181-V225 HydrophobicContact CZ-CB 3.77Å; F181-V225 HydrophobicContact CZ-CG1 3.89Å; F181-V225 HydrophobicContact CZ-CG2 3.83Å
182S96.3Very high91Very high0 Ų039 Ų390%022%0.22CC..EExtended strand (participates in β ladder)trans-115.6113.7-173.1-171.30000111V193 Y202 A203 F204S182-V193 WeakPolarHBondContact CB-O 3.26Å; S182-V193 WeakPolarHBondContact O-CG1 3.38Å; S182-V193 WeakPolarHBondContact OG-CG1 3.38Å; S182-V193 PolarHBondContact OG-O 3.26Å; S182-V193 VanDerWaalsContact OG-O 3.09Å; S182-Y202 PolarHBondContact N-O 3.13Å; S182-A203 CarbonylContact O-C 3.46Å; S182-A203 VanDerWaalsContact O-CA 3.26Å; S182-A203 WeakPolarHBondContact O-CA 3.38Å; S182-F204 PolarHBondContact O-N 3.3Å
183I95.8Very high91.4Very high3 Ų335.8 Ų35.82%0.01521%0.205CC..EExtended strand (participates in β ladder)trans-101.5114.1178.4-49.7174000108.5Y56 I144 L145 L146 T147 F204 L206 L215 F220Y56-I183 HydrophobicContact CE1-CD1 4.44Å; I144-I183 HydrophobicContact CG2-CD1 4.27Å; L145-I183 WeakPolarHBondContact O-CA 3.44Å; L145-I183 VanDerWaalsContact O-CB 3.3Å; L145-I183 WeakPolarHBondContact O-CB 3.43Å; L145-I183 PolarHBondContact O-N 2.67Å; L146-I183 CarbonylContact C-O 3.47Å; L146-I183 WeakPolarHBondContact CA-O 3.33Å; L146-I183 HydrophobicContact CD1-CB 3.9Å; L146-I183 HydrophobicContact CD1-CG2 3.69Å; T147-I183 PolarHBondContact N-O 3.46Å; I183-F204 CarbonylContact C-O 3.42Å; I183-F204 WeakPolarHBondContact CA-O 3.48Å; I183-F204 HydrophobicContact CG2-CD1 4.31Å; I183-L206 HydrophobicContact CG2-CD1 4.23Å; I183-L206 HydrophobicContact CG2-CD2 4.23Å; I183-L206 HydrophobicContact CG2-CG 3.95Å; I183-L215 HydrophobicContact CD1-CD1 3.61Å; I183-L215 HydrophobicContact CG2-CD1 4.04Å; I183-F220 HydrophobicContact CD1-CD1 3.53Å; I183-F220 HydrophobicContact CD1-CE1 3.48Å; I183-F220 VanDerWaalsContact CD1-CE1 3.48Å; I183-F220 HydrophobicContact CD1-CG 4.47Å; I183-F220 HydrophobicContact CD1-CZ 4.35Å; I183-F220 HydrophobicContact CG1-CD1 3.98Å; I183-F220 HydrophobicContact CG1-CE1 3.62Å; I183-F220 HydrophobicContact CG1-CZ 4Å
184G93.9Very high91.6Very high0 Ų043 Ų430%023%0.232CC..EExtended strand (participates in β ladder)trans-75.6125.1172.300000110.5T147 F204 L206T147-G184 CarbonylContact O-C 3.57Å; T147-G184 VanDerWaalsContact O-CA 3.27Å; T147-G184 WeakPolarHBondContact O-CA 3.45Å; G184-F204 PolarHBondContact N-O 3.08Å; G184-L206 WeakPolarHBondContact O-CB 3.39Å; G184-L206 WeakPolarHBondContact O-CG 3.46Å; G184-L206 PolarHBondContact O-N 3.03Å
185I91.1Very high91.6Very high1 Ų144.5 Ų44.51%0.00524%0.238CC..PPolyproline II helixtrans-64.4164.7169.267.5-176.2000111.1V43 I44 L146 T147 N148 G187 A188 Y212V43-I185 HydrophobicContact CB-CD1 4.22Å; V43-I185 HydrophobicContact CG1-CD1 3.45Å; V43-I185 VanDerWaalsContact CG1-CD1 3.45Å; I44-I185 HydrophobicContact CD1-CG2 4.1Å; I44-I185 HydrophobicContact CG1-CG2 4.22Å; L146-I185 HydrophobicContact CD1-CG2 3.65Å; L146-I185 HydrophobicContact CG-CG2 3.71Å; T147-I185 PolarHBondContact O-N 3.25Å; N148-I185 HydrophobicContact CB-CD1 3.75Å; N148-I185 HydrophobicContact CB-CG1 4.09Å; I185-G187 PolarHBondContact O-N 3.19Å; I185-A188 HydrophobicContact CG1-CB 4.34Å; I185-A188 WeakPolarHBondContact O-CB 3.42Å; I185-A188 PolarHBondContact O-N 3.17Å; I185-Y212 HydrophobicContact CB-CE1 4.05Å; I185-Y212 HydrophobicContact CG2-CE1 3.89Å
186P82.4Confident91.9Very high35 Ų3540.1 Ų40.123%0.22721%0.208CC..THydrogen-bonded Turntrans-52.2126.7176.7-29.439.5000112.1A188 L206 Y212P186-A188 VanDerWaalsContact C-N 3.34Å; P186-L206 HydrophobicContact CG-CB 4.13Å; P186-Y212 VanDerWaalsContact CD-CZ 3.47Å; P186-Y212 HydrophobicContact CG-CD2 4.18Å; P186-Y212 HydrophobicContact CG-CE2 3.97Å
187G82Confident92.4Very high52 Ų5235.9 Ų35.954%0.53619%0.192SC..THydrogen-bonded Turntrans78.89.4-175.600000115.3I185 E208I185-G187 PolarHBondContact O-N 3.19Å; G187-E208 WeakPolarHBondContact CA-OE1 3.46Å
188A89.9Confident92.5Very high11 Ų1138.8 Ų38.89%0.09120%0.204CC..  trans-62.1148.9178.600000113.4N148 I185 P186 Q190 V193 T205N148-A188 CarbonylContact O-C 3.55Å; N148-A188 VanDerWaalsContact O-CA 3.28Å; N148-A188 WeakPolarHBondContact O-CA 3.42Å; N148-A188 WeakPolarHBondContact O-CB 3.26Å; I185-A188 HydrophobicContact CG1-CB 4.34Å; I185-A188 WeakPolarHBondContact O-CB 3.42Å; I185-A188 PolarHBondContact O-N 3.17Å; P186-A188 VanDerWaalsContact C-N 3.34Å; A188-Q190 PolarHBondContact O-N 3.49Å; A188-V193 HydrophobicContact CB-CG2 3.82Å; A188-T205 HydrophobicContact CB-CG2 4.32Å
189N90.4Very high92.5Very high66 Ų6637.4 Ų37.435%0.35320%0.199SC..  trans-69.492.4172.5179.8-12.4000110.3N148 N150 P191 G192 V193N148-N189 PolarHBondContact O-N 3.38Å; N150-N189 VanDerWaalsContact OD1-CB 3.3Å; N150-N189 WeakPolarHBondContact OD1-CB 3.18Å; N150-N189 PolarHBondContact OD1-ND2 3.4Å; N189-P191 WeakPolarHBondContact OD1-CD 3.48Å; N189-G192 PolarHBondContact O-N 3.1Å; N189-G192 PolarHBondContact OD1-N 2.99Å; N189-V193 WeakPolarHBondContact O-CG2 3.36Å; N189-V193 PolarHBondContact O-N 3.48Å
190Q91.3Very high92.2Very high99 Ų9937.9 Ų37.946%0.46321%0.213SC..Hα-helixtrans-52.1-44.5-175.7-66.3-177.2-2.600114.5A188 G192 V193 R194 T205A188-Q190 PolarHBondContact O-N 3.49Å; Q190-G192 VanDerWaalsContact C-N 3.31Å; Q190-G192 PolarHBondContact O-N 2.82Å; Q190-V193 PolarHBondContact O-N 3.26Å; Q190-R194 WeakPolarHBondContact O-CB 3.21Å; Q190-R194 WeakPolarHBondContact O-CG 3.48Å; Q190-R194 PolarHBondContact O-N 2.68Å; Q190-T205 HydrophobicContact CG-CG2 4.1Å
191P91Very high91.8Very high96 Ų9644.8 Ų44.862%0.62325%0.245SC*.Hα-helixtrans-51.2-46171.5-29.431.5000114N189 R194 K195N189-P191 WeakPolarHBondContact OD1-CD 3.48Å; P191-R194 PolarHBondContact O-N 2.65Å; P191-K195 WeakPolarHBondContact O-CB 3.38Å; P191-K195 PolarHBondContact O-N 3.49Å
192G92.9Very high91.6Very high7 Ų746.8 Ų46.87%0.07225%0.253CS..Hα-helixtrans-71.3-40.8178.800000112.8G149 I151 N189 Q190 R194 K195 L196G149-G192 VanDerWaalsContact O-CA 3.31Å; G149-G192 WeakPolarHBondContact O-CA 3.1Å; I151-G192 WeakPolarHBondContact CD1-O 3.39Å; N189-G192 PolarHBondContact O-N 3.1Å; N189-G192 PolarHBondContact OD1-N 2.99Å; Q190-G192 VanDerWaalsContact C-N 3.31Å; Q190-G192 PolarHBondContact O-N 2.82Å; G192-R194 VanDerWaalsContact C-N 3.27Å; G192-R194 PolarHBondContact O-N 2.67Å; G192-K195 WeakPolarHBondContact O-CB 3.46Å; G192-K195 PolarHBondContact O-N 2.99Å; G192-L196 PolarHBondContact O-N 3.01Å; G192-L196 VanDerWaalsContact O-N 3.11Å
193V96.4Very high91.4Very high0 Ų048 Ų480%026%0.263CS..Hα-helixtrans-56.1-43.2172.1-178.50000110.8S182 A188 N189 Q190 K195 L196 A203S182-V193 WeakPolarHBondContact CB-O 3.26Å; S182-V193 WeakPolarHBondContact O-CG1 3.38Å; S182-V193 WeakPolarHBondContact OG-CG1 3.38Å; S182-V193 PolarHBondContact OG-O 3.26Å; S182-V193 VanDerWaalsContact OG-O 3.09Å; A188-V193 HydrophobicContact CB-CG2 3.82Å; N189-V193 WeakPolarHBondContact O-CG2 3.36Å; N189-V193 PolarHBondContact O-N 3.48Å; Q190-V193 PolarHBondContact O-N 3.26Å; V193-K195 VanDerWaalsContact C-N 3.35Å; V193-K195 PolarHBondContact O-N 2.91Å; V193-L196 PolarHBondContact O-N 3.26Å; V193-A203 HydrophobicContact CG1-CB 4.17Å
194R95Very high91.1Very high152 Ų15250.6 Ų50.657%0.57427%0.274SS*.Hα-helixtrans-65.6-34.7175.6-75.7178.2-178.9169.74.6113.5Q190 P191 G192 L196 A197 A203Q190-R194 WeakPolarHBondContact O-CB 3.21Å; Q190-R194 WeakPolarHBondContact O-CG 3.48Å; Q190-R194 PolarHBondContact O-N 2.68Å; P191-R194 PolarHBondContact O-N 2.65Å; G192-R194 VanDerWaalsContact C-N 3.27Å; G192-R194 PolarHBondContact O-N 2.67Å; R194-L196 VanDerWaalsContact C-N 3.34Å; R194-A197 PolarHBondContact O-N 2.89Å; R194-A203 HydrophobicContact CB-CB 4.23Å; R194-A203 HydrophobicContact CG-CB 3.68Å
195K94.2Very high90.7Very high75 Ų7552.2 Ų52.233%0.32628%0.284SS..Hα-helixtrans-67.5-34.2179.3-160.1178.4-177.6174.80112.1I151 D167 I170 H174 P191 G192 V193I151-K195 HydrophobicContact CD1-CB 4.21Å; I151-K195 HydrophobicContact CD1-CD 4.36Å; D167-K195 WeakPolarHBondContact OD1-CE 3.31Å; D167-K195 IonicContact OD1-NZ 3.2Å; D167-K195 PolarHBondContact OD1-NZ 3.29Å; D167-K195 IonicContact OD2-NZ 2.87Å; D167-K195 PolarHBondContact OD2-NZ 2.98Å; I170-K195 HydrophobicContact CD1-CD 3.78Å; I170-K195 HydrophobicContact CD1-CG 3.85Å; I170-K195 WeakPolarHBondContact CG2-O 3.46Å; H174-K195 PolarHBondContact CE1-O 3.1Å; P191-K195 WeakPolarHBondContact O-CB 3.38Å; P191-K195 PolarHBondContact O-N 3.49Å; G192-K195 WeakPolarHBondContact O-CB 3.46Å; G192-K195 PolarHBondContact O-N 2.99Å; V193-K195 VanDerWaalsContact C-N 3.35Å; V193-K195 PolarHBondContact O-N 2.91Å
196L95Very high90.3Very high0 Ų052.2 Ų52.20%028%0.284CS..Hα-helixtrans-74.5-26178.5-68.3166000113.2I116 I120 L145 T147 I151 I170 H174 A180 G192 V193 R194I116-L196 HydrophobicContact CG1-CD1 4.28Å; I120-L196 HydrophobicContact CD1-CD2 3.64Å; L145-L196 HydrophobicContact CD2-CB 4.4Å; L145-L196 HydrophobicContact CD2-CD1 4.24Å; T147-L196 HydrophobicContact CG2-CD1 3.94Å; I151-L196 HydrophobicContact CD1-CD1 3.97Å; I151-L196 HydrophobicContact CD1-CD2 3.94Å; I151-L196 HydrophobicContact CD1-CG 3.66Å; I151-L196 HydrophobicContact CG1-CD1 4.34Å; I151-L196 HydrophobicContact CG1-CG 4.49Å; I170-L196 HydrophobicContact CD1-CD2 4.34Å; I170-L196 HydrophobicContact CG1-CD2 4.23Å; H174-L196 PolarHBondContact NE2-O 3.35Å; A180-L196 WeakPolarHBondContact CB-O 3.37Å; G192-L196 PolarHBondContact O-N 3.01Å; G192-L196 VanDerWaalsContact O-N 3.11Å; V193-L196 PolarHBondContact O-N 3.26Å; R194-L196 VanDerWaalsContact C-N 3.34Å
197A96.1Very high89.8Confident3 Ų353.4 Ų53.43%0.02529%0.288CS..SBendtrans-76.1145.1-177.500000113.7H174 A180 R194 P199 S200 A203H174-A197 PolarHBondContact CE1-O 3.39Å; A180-A197 CarbonylContact O-C 3.49Å; A180-A197 VanDerWaalsContact O-CA 3.27Å; A180-A197 WeakPolarHBondContact O-CA 3.37Å; R194-A197 PolarHBondContact O-N 2.89Å; A197-P199 CarbonylContact C-O 3.56Å; A197-P199 CarbonylContact O-C 3.43Å; A197-S200 PolarHBondContact O-N 3.27Å; A197-A203 HydrophobicContact CB-CB 3.87Å
198K92.9Very high89Confident65 Ų6558.4 Ų58.428%0.28330%0.298SS..BIsolated β-bridgetrans-134.3114.1175.7-178.5-173.3175.5-175.80110.9H174 V177 A180 Y202H174-K198 HydrophobicContact CB-CD 3.99Å; H174-K198 PolarHBondContact O-NZ 2.68Å; V177-K198 PolarHBondContact O-NZ 2.66Å; A180-K198 HydrophobicContact CB-CB 3.85Å; A180-K198 PolarHBondContact N-O 2.98Å; A180-K198 VanDerWaalsContact N-O 3.07Å; A180-K198 PolarHBondContact O-N 3.36Å; K198-Y202 WeakPolarHBondContact O-CD2 3.37Å
199P91.5Very high87.3Confident48 Ų4865.2 Ų65.231%0.31233%0.326SS..SBendcis-55.3163.3-2022.7-37.4000113.4A197 Q201 Y202A197-P199 CarbonylContact C-O 3.56Å; A197-P199 CarbonylContact O-C 3.43Å; P199-Q201 HydrophobicContact CB-CG 4.08Å; P199-Q201 HydrophobicContact CG-CG 3.82Å; P199-Q201 PolarHBondContact O-N 3.43Å; P199-Y202 VanDerWaalsContact CD-CD2 3.49Å; P199-Y202 HydrophobicContact CG-CD1 4.17Å; P199-Y202 HydrophobicContact CG-CD2 3.89Å; P199-Y202 HydrophobicContact CG-CE1 3.94Å; P199-Y202 HydrophobicContact CG-CE2 3.67Å; P199-Y202 HydrophobicContact CG-CG 4.12Å; P199-Y202 WeakPolarHBondContact O-CB 3.26Å; P199-Y202 PolarHBondContact O-N 2.88Å
200S86.5Confident85.5Confident79 Ų7963.6 Ų63.655%0.55232%0.317SS*.G310 helixtrans-56.7-21.7-178.460.40000114.8A197 Y202 A203A197-S200 PolarHBondContact O-N 3.27Å; S200-Y202 PolarHBondContact O-N 3.34Å; S200-A203 WeakPolarHBondContact O-CB 3.35Å; S200-A203 PolarHBondContact O-N 3.12Å
201Q87.2Confident84.6Confident144 Ų14459.6 Ų59.667%0.67330%0.302SS*.G310 helixtrans-72.9-11.4175.970.7-153.311.100114P199 A203P199-Q201 HydrophobicContact CB-CG 4.08Å; P199-Q201 HydrophobicContact CG-CG 3.82Å; P199-Q201 PolarHBondContact O-N 3.43Å; Q201-A203 PolarHBondContact O-N 3.24Å
202Y92.7Very high83.8Confident47 Ų4756 Ų5618%0.18428%0.276CS..G310 helixtrans-86.420.2174.2-62.7-10.8000112.5Y179 F181 S182 K198 P199 S200 V225Y179-Y202 HydrophobicContact CD1-CD2 4.46Å; Y179-Y202 AromaticContact CD1-CE2 3.77Å; Y179-Y202 HydrophobicContact CD1-CE2 3.77Å; Y179-Y202 HydrophobicContact CE1-CE2 4.26Å; F181-Y202 HydrophobicContact CD1-CD2 4.1Å; F181-Y202 AromaticContact CD1-CG 3.99Å; F181-Y202 HydrophobicContact CD1-CG 3.99Å; F181-Y202 HydrophobicContact CD2-CD2 4.49Å; F181-Y202 HydrophobicContact CE1-CD1 4.19Å; F181-Y202 AromaticContact CE1-CD2 3.55Å; F181-Y202 HydrophobicContact CE1-CD2 3.55Å; F181-Y202 HydrophobicContact CE1-CE2 4.09Å; F181-Y202 AromaticContact CE1-CG 3.63Å; F181-Y202 HydrophobicContact CE1-CG 3.63Å; F181-Y202 AromaticContact CE2-CD2 3.97Å; F181-Y202 HydrophobicContact CE2-CD2 3.97Å; F181-Y202 HydrophobicContact CE2-CE2 4.34Å; F181-Y202 AromaticContact CZ-CD2 3.5Å; F181-Y202 HydrophobicContact CZ-CD2 3.5Å; F181-Y202 VanDerWaalsContact CZ-CD2 3.5Å; F181-Y202 AromaticContact CZ-CE2 3.72Å; F181-Y202 HydrophobicContact CZ-CE2 3.72Å; F181-Y202 HydrophobicContact CZ-CG 4.08Å; S182-Y202 PolarHBondContact N-O 3.13Å; K198-Y202 WeakPolarHBondContact O-CD2 3.37Å; P199-Y202 VanDerWaalsContact CD-CD2 3.49Å; P199-Y202 HydrophobicContact CG-CD1 4.17Å; P199-Y202 HydrophobicContact CG-CD2 3.89Å; P199-Y202 HydrophobicContact CG-CE1 3.94Å; P199-Y202 HydrophobicContact CG-CE2 3.67Å; P199-Y202 HydrophobicContact CG-CG 4.12Å; P199-Y202 WeakPolarHBondContact O-CB 3.26Å; P199-Y202 PolarHBondContact O-N 2.88Å; S200-Y202 PolarHBondContact O-N 3.34Å; Y202-V225 HydrophobicContact CE1-CG2 3.97Å; Y202-V225 HydrophobicContact CE2-CG1 3.65Å; Y202-V225 HydrophobicContact CE2-CG2 4.27Å; Y202-V225 WeakPolarHBondContact OH-CG1 3.17Å
203A90.5Very high82.6Confident25 Ų2558.2 Ų58.221%0.20728%0.284CS..EExtended strand (participates in β ladder)trans-92126.1169.300000110.5S182 V193 R194 A197 S200 Q201S182-A203 CarbonylContact O-C 3.46Å; S182-A203 VanDerWaalsContact O-CA 3.26Å; S182-A203 WeakPolarHBondContact O-CA 3.38Å; V193-A203 HydrophobicContact CG1-CB 4.17Å; R194-A203 HydrophobicContact CB-CB 4.23Å; R194-A203 HydrophobicContact CG-CB 3.68Å; A197-A203 HydrophobicContact CB-CB 3.87Å; S200-A203 WeakPolarHBondContact O-CB 3.35Å; S200-A203 PolarHBondContact O-N 3.12Å; Q201-A203 PolarHBondContact O-N 3.24Å
204F89.9Confident81.5Confident57 Ų5759 Ų5925%0.2529%0.288CS..EExtended strand (participates in β ladder)trans-120.2149.6172.9-173.3-112.7000108.4S182 I183 G184 L206 E214 F219 F220S182-F204 PolarHBondContact O-N 3.3Å; I183-F204 CarbonylContact C-O 3.42Å; I183-F204 WeakPolarHBondContact CA-O 3.48Å; I183-F204 HydrophobicContact CG2-CD1 4.31Å; G184-F204 PolarHBondContact N-O 3.08Å; F204-L206 HydrophobicContact CD1-CD2 4.27Å; F204-L206 HydrophobicContact CE1-CD2 3.84Å; F204-E214 HydrophobicContact CE1-CB 4.34Å; F204-F219 HydrophobicContact CZ-CB 4.5Å; F204-F220 HydrophobicContact CB-CD2 3.91Å; F204-F220 HydrophobicContact CB-CE2 3.96Å; F204-F220 HydrophobicContact CG-CD2 4.23Å
205T86.5Confident80.7Confident34 Ų3452.2 Ų52.221%0.20926%0.263CS..EExtended strand (participates in β ladder)trans-133.1120.4176.2-54.60000107.8A188 Q190 N207A188-T205 HydrophobicContact CB-CG2 4.32Å; Q190-T205 HydrophobicContact CG-CG2 4.1Å; T205-N207 PolarHBondContact O-N 3.29Å
206L81.3Confident80Confident1 Ų151.5 Ų51.51%0.00526%0.263CS..  trans-61.4124.9173.7-57.4174.5000107.4L146 I183 G184 P186 F204 Y212 E214 L215L146-L206 HydrophobicContact CD1-CD1 4.21Å; I183-L206 HydrophobicContact CG2-CD1 4.23Å; I183-L206 HydrophobicContact CG2-CD2 4.23Å; I183-L206 HydrophobicContact CG2-CG 3.95Å; G184-L206 WeakPolarHBondContact O-CB 3.39Å; G184-L206 WeakPolarHBondContact O-CG 3.46Å; G184-L206 PolarHBondContact O-N 3.03Å; P186-L206 HydrophobicContact CG-CB 4.13Å; F204-L206 HydrophobicContact CD1-CD2 4.27Å; F204-L206 HydrophobicContact CE1-CD2 3.84Å; L206-Y212 HydrophobicContact CD1-CD1 3.73Å; L206-Y212 HydrophobicContact CD1-CE1 4.19Å; L206-Y212 HydrophobicContact CD1-CG 4.45Å; L206-E214 HydrophobicContact CD2-CB 3.58Å; L206-L215 HydrophobicContact CD1-CB 4.37Å; L206-L215 HydrophobicContact CD2-CB 4.21Å
207N72.7Confident79.2Confident60 Ų6053 Ų5332%0.32127%0.27SS..  trans-71.7154.9179.362.236.1000110.9T205 F209 N210 G211 E214T205-N207 PolarHBondContact O-N 3.29Å; N207-F209 PolarHBondContact O-N 2.96Å; N207-F209 PolarHBondContact OD1-N 2.96Å; N207-N210 PolarHBondContact ND2-ND2 3.49Å; N207-N210 VanDerWaalsContact OD1-CA 3.31Å; N207-N210 WeakPolarHBondContact OD1-CA 3.23Å; N207-N210 WeakPolarHBondContact OD1-CB 3.31Å; N207-N210 PolarHBondContact OD1-N 3.35Å; N207-G211 VanDerWaalsContact O-CA 3.26Å; N207-G211 WeakPolarHBondContact O-CA 3.47Å; N207-G211 PolarHBondContact O-N 3.25Å; N207-E214 PolarHBondContact N-OE2 3.45Å; N207-E214 VanDerWaalsContact N-OE2 3.16Å; N207-E214 VanDerWaalsContact ND2-CD 3.28Å; N207-E214 PolarHBondContact ND2-OE1 2.84Å; N207-E214 PolarHBondContact ND2-OE2 3.07Å
208E64.3Low78.1Confident158 Ų15858.8 Ų58.874%0.73830%0.295SS*.THydrogen-bonded Turntrans-65.6-22.3178.1-66.6177.1-178.300112.7G187G187-E208 WeakPolarHBondContact CA-OE1 3.46Å
209F55.7Low77.1Confident153 Ų15360 Ų6067%0.67130%0.301SS*.THydrogen-bonded Turntrans-81.4-50-174.5-168.9-91.5000113.5N207 I809N207-F209 PolarHBondContact O-N 2.96Å; N207-F209 PolarHBondContact OD1-N 2.96Å; F209-I809 HydrophobicContact CE1-CG2 3.86Å; F209-I809 HydrophobicContact CZ-CG2 3.8Å
210N51.6Low76.5Confident33 Ų3358.9 Ų58.918%0.17629%0.291CS..THydrogen-bonded Turntrans-88.3-21.1176.6-61-31.6000112N207 K213 E214N207-N210 PolarHBondContact ND2-ND2 3.49Å; N207-N210 VanDerWaalsContact OD1-CA 3.31Å; N207-N210 WeakPolarHBondContact OD1-CA 3.23Å; N207-N210 WeakPolarHBondContact OD1-CB 3.31Å; N207-N210 PolarHBondContact OD1-N 3.35Å; N210-K213 VanDerWaalsContact O-CB 3.25Å; N210-K213 WeakPolarHBondContact O-CB 3.19Å; N210-K213 PolarHBondContact O-N 3.32Å; N210-E214 HydrophobicContact CB-CG 3.68Å; N210-E214 PolarHBondContact ND2-OE1 3.38Å
211G72.1Confident76.4Confident14 Ų1456.2 Ų56.214%0.14427%0.27CS..G310 helixtrans61.1-143.5175.100000113.2N207 K213 E214N207-G211 VanDerWaalsContact O-CA 3.26Å; N207-G211 WeakPolarHBondContact O-CA 3.47Å; N207-G211 PolarHBondContact O-N 3.25Å; G211-K213 PolarHBondContact O-N 2.88Å; G211-K213 VanDerWaalsContact O-N 3.09Å; G211-E214 PolarHBondContact O-N 2.86Å
212Y74.6Confident76.4Confident21 Ų2149.4 Ų49.48%0.08224%0.239CC..G310 helixtrans-67.2-7.6-179.6-62-83.8000114.6V43 I44 S48 Y52 I185 P186 L206 E214 L215V43-Y212 PolarHBondContact O-OH 2.84Å; I44-Y212 WeakPolarHBondContact CA-OH 3.44Å; I44-Y212 HydrophobicContact CD1-CE1 4.32Å; I44-Y212 HydrophobicContact CG1-CE1 4.17Å; I44-Y212 WeakPolarHBondContact CG1-OH 3.49Å; I44-Y212 HydrophobicContact CG2-CE1 3.92Å; I44-Y212 HydrophobicContact CG2-CE2 4.47Å; S48-Y212 WeakPolarHBondContact OG-CD2 3.26Å; Y52-Y212 WeakPolarHBondContact CB-O 3.41Å; Y52-Y212 WeakPolarHBondContact CD1-O 3.47Å; Y52-Y212 VanDerWaalsContact CD2-CB 3.41Å; I185-Y212 HydrophobicContact CB-CE1 4.05Å; I185-Y212 HydrophobicContact CG2-CE1 3.89Å; P186-Y212 VanDerWaalsContact CD-CZ 3.47Å; P186-Y212 HydrophobicContact CG-CD2 4.18Å; P186-Y212 HydrophobicContact CG-CE2 3.97Å; L206-Y212 HydrophobicContact CD1-CD1 3.73Å; L206-Y212 HydrophobicContact CD1-CE1 4.19Å; L206-Y212 HydrophobicContact CD1-CG 4.45Å; Y212-E214 PolarHBondContact O-N 3.48Å; Y212-L215 WeakPolarHBondContact O-CB 3.41Å; Y212-L215 PolarHBondContact O-N 2.97Å
213K68.1Low75.9Confident53 Ų5347.2 Ų47.223%0.2323%0.23CC..G310 helixtrans-65.5-19173.3-168.9178.9-178.1178.20113.6Y52 N210 G211 L215 L810Y52-K213 HydrophobicContact CE1-CB 3.95Å; Y52-K213 HydrophobicContact CE1-CG 4.23Å; N210-K213 VanDerWaalsContact O-CB 3.25Å; N210-K213 WeakPolarHBondContact O-CB 3.19Å; N210-K213 PolarHBondContact O-N 3.32Å; G211-K213 PolarHBondContact O-N 2.88Å; G211-K213 VanDerWaalsContact O-N 3.09Å; K213-L215 VanDerWaalsContact C-N 3.28Å; K213-L810 HydrophobicContact CD-CD2 3.97Å
214E72.5Confident75.3Confident18 Ų1852.8 Ų52.88%0.08425%0.252CS..G310 helixtrans-80.2-10172.5-70.4-174.3161.800113.3F204 L206 N207 N210 G211 Y212 D216 F219F204-E214 HydrophobicContact CE1-CB 4.34Å; L206-E214 HydrophobicContact CD2-CB 3.58Å; N207-E214 PolarHBondContact N-OE2 3.45Å; N207-E214 VanDerWaalsContact N-OE2 3.16Å; N207-E214 VanDerWaalsContact ND2-CD 3.28Å; N207-E214 PolarHBondContact ND2-OE1 2.84Å; N207-E214 PolarHBondContact ND2-OE2 3.07Å; N210-E214 HydrophobicContact CB-CG 3.68Å; N210-E214 PolarHBondContact ND2-OE1 3.38Å; G211-E214 PolarHBondContact O-N 2.86Å; Y212-E214 PolarHBondContact O-N 3.48Å; E214-D216 PolarHBondContact O-N 2.81Å; E214-F219 HydrophobicContact CB-CD2 4.25Å; E214-F219 HydrophobicContact CG-CD2 4.43Å; E214-F219 HydrophobicContact CG-CE2 4.32Å; E214-F219 WeakPolarHBondContact O-CD2 3.37Å
215L78.5Confident74.8Confident9 Ų951.7 Ų51.75%0.04725%0.25CC..  trans-77.271.7174.7-16767000109.8V53 Y56 L146 I183 L206 Y212 K213V53-L215 HydrophobicContact CB-CD2 4.42Å; V53-L215 HydrophobicContact CG2-CD2 3.88Å; Y56-L215 HydrophobicContact CD1-CD1 4.3Å; Y56-L215 HydrophobicContact CD1-CG 4.36Å; Y56-L215 HydrophobicContact CD2-CD1 4.3Å; Y56-L215 HydrophobicContact CD2-CG 4.11Å; Y56-L215 HydrophobicContact CG-CD1 4.16Å; Y56-L215 HydrophobicContact CG-CG 3.85Å; L146-L215 HydrophobicContact CD1-CD1 4.34Å; L146-L215 HydrophobicContact CD2-CD2 4.06Å; I183-L215 HydrophobicContact CD1-CD1 3.61Å; I183-L215 HydrophobicContact CG2-CD1 4.04Å; L206-L215 HydrophobicContact CD1-CB 4.37Å; L206-L215 HydrophobicContact CD2-CB 4.21Å; Y212-L215 WeakPolarHBondContact O-CB 3.41Å; Y212-L215 PolarHBondContact O-N 2.97Å; K213-L215 VanDerWaalsContact C-N 3.28Å
216D80.6Confident74.5Confident60 Ų6051 Ų5132%0.32125%0.245SC..SBendtrans-147.2143.8-174.5-177.6-59.3000109.2E214 K218 F219 F220E214-D216 PolarHBondContact O-N 2.81Å; D216-K218 HydrophobicContact CB-CG 4.37Å; D216-K218 PolarHBondContact O-N 2.96Å; D216-K218 VanDerWaalsContact O-N 3.09Å; D216-K218 WeakPolarHBondContact OD1-CB 3.48Å; D216-K218 VanDerWaalsContact OD1-CE 3.26Å; D216-K218 WeakPolarHBondContact OD1-CE 3.47Å; D216-K218 WeakPolarHBondContact OD1-CG 3.47Å; D216-K218 PolarHBondContact OD1-N 2.73Å; D216-K218 WeakPolarHBondContact OD2-CE 3.45Å; D216-K218 IonicContact OD2-NZ 2.84Å; D216-K218 PolarHBondContact OD2-NZ 3.18Å; D216-F219 HydrophobicContact CB-CD2 4.22Å; D216-F219 PolarHBondContact O-N 2.77Å; D216-F220 PolarHBondContact O-N 3.49Å
217L77Confident74.4Confident30 Ų3051.1 Ų51.116%0.15725%0.245CC..THydrogen-bonded Turntrans-58.3-24.8-177.7-64.6178.1000113.4Y56 D59 F60 K63 F219 D221Y56-L217 HydrophobicContact CD2-CD2 4.41Å; Y56-L217 HydrophobicContact CE2-CD2 3.76Å; Y56-L217 HydrophobicContact CE2-CG 4.43Å; D59-L217 HydrophobicContact CB-CD1 3.94Å; F60-L217 HydrophobicContact CB-CD2 4.13Å; F60-L217 HydrophobicContact CD2-CD2 3.9Å; K63-L217 HydrophobicContact CD-CD1 3.82Å; K63-L217 HydrophobicContact CG-CD1 4.38Å; L217-F219 PolarHBondContact O-N 3.36Å; L217-D221 HydrophobicContact CB-CB 4.44Å; L217-D221 HydrophobicContact CD2-CB 4.39Å; L217-D221 WeakPolarHBondContact O-CB 3.47Å
218K73Confident74.1Confident125 Ų12552.4 Ų52.454%0.54326%0.257SS..THydrogen-bonded Turntrans-62-27.4174.781-170.8124.9170.90113.1D216D216-K218 HydrophobicContact CB-CG 4.37Å; D216-K218 PolarHBondContact O-N 2.96Å; D216-K218 VanDerWaalsContact O-N 3.09Å; D216-K218 WeakPolarHBondContact OD1-CB 3.48Å; D216-K218 VanDerWaalsContact OD1-CE 3.26Å; D216-K218 WeakPolarHBondContact OD1-CE 3.47Å; D216-K218 WeakPolarHBondContact OD1-CG 3.47Å; D216-K218 PolarHBondContact OD1-N 2.73Å; D216-K218 WeakPolarHBondContact OD2-CE 3.45Å; D216-K218 IonicContact OD2-NZ 2.84Å; D216-K218 PolarHBondContact OD2-NZ 3.18Å
219F72.3Confident73.7Confident92 Ų9249.5 Ų49.540%0.40424%0.244SC..THydrogen-bonded Turntrans-103.4-32.5-177.8-62.3-60.6000111.1F204 E214 D216 L217F204-F219 HydrophobicContact CZ-CB 4.5Å; E214-F219 HydrophobicContact CB-CD2 4.25Å; E214-F219 HydrophobicContact CG-CD2 4.43Å; E214-F219 HydrophobicContact CG-CE2 4.32Å; E214-F219 WeakPolarHBondContact O-CD2 3.37Å; D216-F219 HydrophobicContact CB-CD2 4.22Å; D216-F219 PolarHBondContact O-N 2.77Å; L217-F219 PolarHBondContact O-N 3.36Å
220F79.4Confident73.6Confident23 Ų2349.5 Ų49.510%0.10124%0.244CC..  trans-144.994.3-176.1-169.7-106000111.9Y56 F181 I183 F204 D216 P222Y56-F220 HydrophobicContact CE2-CD1 4.46Å; Y56-F220 WeakPolarHBondContact CE2-O 3.37Å; Y56-F220 WeakPolarHBondContact OH-CD1 3.4Å; Y56-F220 PolarHBondContact OH-O 3.39Å; F181-F220 HydrophobicContact CB-CE1 4.25Å; F181-F220 HydrophobicContact CB-CZ 3.79Å; F181-F220 HydrophobicContact CD1-CE1 4.37Å; F181-F220 HydrophobicContact CD1-CE2 4.08Å; F181-F220 AromaticContact CD1-CZ 3.54Å; F181-F220 HydrophobicContact CD1-CZ 3.54Å; F181-F220 HydrophobicContact CG-CZ 4.07Å; I183-F220 HydrophobicContact CD1-CD1 3.53Å; I183-F220 HydrophobicContact CD1-CE1 3.48Å; I183-F220 VanDerWaalsContact CD1-CE1 3.48Å; I183-F220 HydrophobicContact CD1-CG 4.47Å; I183-F220 HydrophobicContact CD1-CZ 4.35Å; I183-F220 HydrophobicContact CG1-CD1 3.98Å; I183-F220 HydrophobicContact CG1-CE1 3.62Å; I183-F220 HydrophobicContact CG1-CZ 4Å; F204-F220 HydrophobicContact CB-CD2 3.91Å; F204-F220 HydrophobicContact CB-CE2 3.96Å; F204-F220 HydrophobicContact CG-CD2 4.23Å; D216-F220 PolarHBondContact O-N 3.49Å; F220-P222 HydrophobicContact CD1-CG 4.2Å; F220-P222 HydrophobicContact CE1-CG 3.75Å; F220-P222 HydrophobicContact CZ-CG 4.37Å; F220-P222 WeakPolarHBondContact O-CD 3.34Å
221D84.5Confident73.4Confident24 Ų2452.3 Ų52.313%0.12826%0.258CS..  trans-117.499.4177.3-168.3-16.8000111.4K63 L217 T223 E224K63-D221 IonicContact NZ-OD1 2.82Å; K63-D221 IonicContact NZ-OD2 2.93Å; K63-D221 PolarHBondContact NZ-OD2 3.48Å; L217-D221 HydrophobicContact CB-CB 4.44Å; L217-D221 HydrophobicContact CD2-CB 4.39Å; L217-D221 WeakPolarHBondContact O-CB 3.47Å; D221-T223 PolarHBondContact O-N 2.79Å; D221-T223 VanDerWaalsContact O-N 3.11Å; D221-T223 VanDerWaalsContact OD1-CB 3.27Å; D221-T223 WeakPolarHBondContact OD1-CB 3.4Å; D221-T223 WeakPolarHBondContact OD1-CG2 3.38Å; D221-T223 PolarHBondContact OD1-N 3.46Å; D221-T223 PolarHBondContact OD1-OG1 3.24Å; D221-T223 PolarHBondContact OD2-OG1 3.24Å; D221-E224 HydrophobicContact CB-CG 4.27Å; D221-E224 PolarHBondContact O-N 3.11Å
222P86.7Confident71.9Confident1 Ų155 Ų551%0.00627%0.273CS..THydrogen-bonded Turntrans-60.9-20177.9-23.132.3000114.1Y56 F60 M142 I144 F181 F220 E224 V225 I226Y56-P222 WeakPolarHBondContact OH-CD 3.29Å; F60-P222 HydrophobicContact CE2-CB 3.9Å; F60-P222 HydrophobicContact CE2-CG 3.89Å; F60-P222 HydrophobicContact CZ-CB 4.25Å; F60-P222 HydrophobicContact CZ-CG 4.42Å; M142-P222 HydrophobicContact CE-CB 3.34Å; M142-P222 HydrophobicContact CE-CG 4.47Å; M142-P222 HydrophobicContact SD-CB 4.44Å; I144-P222 HydrophobicContact CD1-CB 4.48Å; I144-P222 HydrophobicContact CD1-CG 4.03Å; F181-P222 HydrophobicContact CD1-CB 4.24Å; F181-P222 HydrophobicContact CD1-CG 4.37Å; F181-P222 HydrophobicContact CD2-CB 4.36Å; F181-P222 HydrophobicContact CE1-CB 4.12Å; F181-P222 HydrophobicContact CE2-CB 4.26Å; F181-P222 HydrophobicContact CG-CB 4.34Å; F181-P222 HydrophobicContact CG-CG 4.46Å; F181-P222 HydrophobicContact CZ-CB 4.12Å; F220-P222 HydrophobicContact CD1-CG 4.2Å; F220-P222 HydrophobicContact CE1-CG 3.75Å; F220-P222 HydrophobicContact CZ-CG 4.37Å; F220-P222 WeakPolarHBondContact O-CD 3.34Å; P222-E224 PolarHBondContact O-N 2.92Å; P222-V225 PolarHBondContact O-N 2.83Å; P222-I226 WeakPolarHBondContact O-CG1 3.25Å; P222-I226 PolarHBondContact O-N 2.54Å
223T82.9Confident70.3Confident1 Ų164.9 Ų64.91%0.00631%0.31CS..Hα-helixtrans-64.7-24.2179.466.30000112.9L27 F60 K63 L64 D221 V225 I226 C227L27-T223 HydrophobicContact CD2-CG2 4.05Å; F60-T223 HydrophobicContact CD2-CG2 4.32Å; F60-T223 HydrophobicContact CE2-CG2 3.7Å; F60-T223 HydrophobicContact CZ-CG2 4.37Å; K63-T223 PolarHBondContact NZ-OG1 2.98Å; L64-T223 HydrophobicContact CD2-CG2 4.06Å; D221-T223 PolarHBondContact O-N 2.79Å; D221-T223 VanDerWaalsContact O-N 3.11Å; D221-T223 VanDerWaalsContact OD1-CB 3.27Å; D221-T223 WeakPolarHBondContact OD1-CB 3.4Å; D221-T223 WeakPolarHBondContact OD1-CG2 3.38Å; D221-T223 PolarHBondContact OD1-N 3.46Å; D221-T223 PolarHBondContact OD1-OG1 3.24Å; D221-T223 PolarHBondContact OD2-OG1 3.24Å; T223-V225 PolarHBondContact O-N 3.21Å; T223-I226 PolarHBondContact O-N 2.57Å; T223-C227 PolarHBondContact O-N 2.99Å
224E77.5Confident69.2Low141 Ų14170.5 Ų70.566%0.65933%0.331SS*.Hα-helixtrans-63.8-25.3174.6-64.1-169.7170.600112.8D221 P222 P228D221-E224 HydrophobicContact CB-CG 4.27Å; D221-E224 PolarHBondContact O-N 3.11Å; P222-E224 PolarHBondContact O-N 2.92Å; E224-P228 WeakPolarHBondContact O-CA 3.49Å
225V79.9Confident67.5Low34 Ų3472.8 Ų72.821%0.20635%0.348CS..Hα-helixtrans-87.7-42.9177.6172.90000111.3Y179 F181 Y202 P222 T223 P228Y179-V225 HydrophobicContact CD1-CG1 4.21Å; Y179-V225 HydrophobicContact CE1-CG1 3.9Å; F181-V225 HydrophobicContact CE1-CB 4.39Å; F181-V225 HydrophobicContact CE1-CG2 3.96Å; F181-V225 HydrophobicContact CZ-CB 3.77Å; F181-V225 HydrophobicContact CZ-CG1 3.89Å; F181-V225 HydrophobicContact CZ-CG2 3.83Å; Y202-V225 HydrophobicContact CE1-CG2 3.97Å; Y202-V225 HydrophobicContact CE2-CG1 3.65Å; Y202-V225 HydrophobicContact CE2-CG2 4.27Å; Y202-V225 WeakPolarHBondContact OH-CG1 3.17Å; P222-V225 PolarHBondContact O-N 2.83Å; T223-V225 PolarHBondContact O-N 3.21Å; V225-P228 WeakPolarHBondContact O-CD 3.41Å
226I79.9Confident65.6Low21 Ų2175.3 Ų75.311%0.10837%0.367CS..Hα-helixtrans-76.4-34.5-174.4-40.6170.9000111.2I30 T140 M142 P222 T223 P228I30-I226 HydrophobicContact CD1-CB 4.2Å; I30-I226 HydrophobicContact CD1-CG2 3.14Å; T140-I226 HydrophobicContact CG2-CG2 4.17Å; M142-I226 HydrophobicContact CE-CD1 3.22Å; M142-I226 HydrophobicContact CE-CG1 3.55Å; M142-I226 HydrophobicContact SD-CD1 3.47Å; M142-I226 WeakPolarHBondContact SD-CD1 3.44Å; M142-I226 HydrophobicContact SD-CG1 4.39Å; P222-I226 WeakPolarHBondContact O-CG1 3.25Å; P222-I226 PolarHBondContact O-N 2.54Å; T223-I226 PolarHBondContact O-N 2.57Å; I226-P228 VanDerWaalsContact C-CD 3.46Å; I226-P228 WeakPolarHBondContact O-CD 3.21Å
227C79.2Confident63.6Low3 Ų378.7 Ų78.72%0.0238%0.381CS..SBendtrans-121.969.2175.5-77.10000109.9C26 L27 T223 M229C26-C227 HydrophobicContact CB-CB 3.74Å; C26-C227 WeakPolarHBondContact CB-SG 3.43Å; C26-C227 VanDerWaalsContact SG-CA 3.52Å; C26-C227 WeakPolarHBondContact SG-CB 3.28Å; C26-C227 CovalentContact SG-SG 2.05Å; C26-C227 PolarHBondContact SG-SG 2.8Å; L27-C227 HydrophobicContact CD2-CB 4.01Å; L27-C227 HydrophobicContact CG-CB 4.29Å; T223-C227 PolarHBondContact O-N 2.99Å; C227-M229 PolarHBondContact O-N 3.47Å
228P65.8Low61.7Low87 Ų8780.8 Ų80.857%0.56539%0.392SS*.  trans-66.9131.3-175.928.5-32.7000110.4E224 V225 I226 K230E224-P228 WeakPolarHBondContact O-CA 3.49Å; V225-P228 WeakPolarHBondContact O-CD 3.41Å; I226-P228 VanDerWaalsContact C-CD 3.46Å; I226-P228 WeakPolarHBondContact O-CD 3.21Å; P228-K230 PolarHBondContact O-N 2.96Å
229M56.8Low59.9Low96 Ų9683.1 Ų83.147%0.47340%0.397SS..  trans-62.7125.1172.4-67.2-177.976.500109.5F19 C227 I231F19-M229 HydrophobicContact CB-CE 3.64Å; F19-M229 HydrophobicContact CG-CE 4.45Å; C227-M229 PolarHBondContact O-N 3.47Å; M229-I231 HydrophobicContact CB-CG1 4.48Å; M229-I231 PolarHBondContact O-N 3.04Å
230K52Low58.2Low154 Ų15488.4 Ų88.467%0.6741%0.414SS*.  trans-70.290.8174.1-71.7-173.4-177.8177.60109.7F19 P228 P232F19-K230 WeakPolarHBondContact CE1-O 3.41Å; P228-K230 PolarHBondContact O-N 2.96Å; K230-P232 WeakPolarHBondContact O-CD 3.44Å
231I47.4Very low56.2Low92 Ų9291.2 Ų91.247%0.47244%0.436SS..  trans-84.5120.9175.6-58.6170.5000108.9M229 C235M229-I231 HydrophobicContact CB-CG1 4.48Å; M229-I231 PolarHBondContact O-N 3.04Å; I231-C235 HydrophobicContact CG2-CB 3.53Å
232P42.3Very low53.9Low70 Ų7095 Ų9546%0.45546%0.456SS..  trans-57.9139.8174.4-23.933.9000111.9F19 K230 Y234 C235F19-P232 HydrophobicContact CZ-CG 4.26Å; K230-P232 WeakPolarHBondContact O-CD 3.44Å; P232-Y234 PolarHBondContact O-N 2.98Å; P232-C235 PolarHBondContact O-N 3.33Å
233R39.5Very low51.4Low228 Ų22899.4 Ų99.486%0.8649%0.487SS*.Hα-helixtrans-44.7-39.2-171.7-121-179.9-172.11652.1114.2C235 S236R233-C235 PolarHBondContact O-N 3.18Å; R233-S236 WeakPolarHBondContact O-CB 3.34Å; R233-S236 PolarHBondContact O-N 2.75Å; R233-S236 VanDerWaalsContact O-N 3.16Å; R233-S236 PolarHBondContact O-OG 2.92Å
234Y44.5Very low48.8Very low172 Ų172106.5 Ų106.568%0.67552%0.524SS*.Hα-helixtrans-62.3-35.1-179.3-176.6-104.9000114.1P232 S236 E237 I238P232-Y234 PolarHBondContact O-N 2.98Å; Y234-S236 VanDerWaalsContact C-N 3.29Å; Y234-S236 PolarHBondContact O-N 3.47Å; Y234-E237 PolarHBondContact O-N 3.31Å; Y234-I238 HydrophobicContact CD1-CD1 4.14Å; Y234-I238 HydrophobicContact CE1-CD1 3.66Å
235C37.6Very low46.4Very low65 Ų65109.4 Ų109.444%0.43953%0.529SS..Hα-helixtrans-72.3-23.7177.7-74.30000112.7I231 P232 R233 E237 I238 R239I231-C235 HydrophobicContact CG2-CB 3.53Å; P232-C235 PolarHBondContact O-N 3.33Å; R233-C235 PolarHBondContact O-N 3.18Å; C235-E237 VanDerWaalsContact C-N 3.35Å; C235-I238 PolarHBondContact O-N 2.02Å; C235-R239 PolarHBondContact O-N 3.25Å
236S39.3Very low43.9Very low63 Ų63116 Ų11644%0.44156%0.555SS.*Hα-helixtrans-67.3-35.1177.376.50000112.4R233 Y234 R239 R240R233-S236 WeakPolarHBondContact O-CB 3.34Å; R233-S236 PolarHBondContact O-N 2.75Å; R233-S236 VanDerWaalsContact O-N 3.16Å; R233-S236 PolarHBondContact O-OG 2.92Å; Y234-S236 VanDerWaalsContact C-N 3.29Å; Y234-S236 PolarHBondContact O-N 3.47Å; S236-R239 PolarHBondContact O-N 3.41Å; S236-R240 WeakPolarHBondContact O-CB 3.34Å; S236-R240 PolarHBondContact O-N 3.02Å
237E37.5Very low41.4Very low130 Ų130120.8 Ų120.861%0.60759%0.588SS**Hα-helixtrans-70.5-36.8176.5-69.2-175.916900112.1Y234 C235 R240 S241Y234-E237 PolarHBondContact O-N 3.31Å; C235-E237 VanDerWaalsContact C-N 3.35Å; E237-R240 PolarHBondContact O-N 3.48Å; E237-S241 WeakPolarHBondContact O-CB 3.18Å; E237-S241 PolarHBondContact O-N 3.21Å; E237-S241 PolarHBondContact O-OG 3.13Å
238I37.7Very low38.8Very low75 Ų75127.4 Ų127.439%0.38562%0.621SS.*Hα-helixtrans-65.4-44.2174.4-62.4176.9000110.3Y234 C235 R240 S241 L242Y234-I238 HydrophobicContact CD1-CD1 4.14Å; Y234-I238 HydrophobicContact CE1-CD1 3.66Å; C235-I238 PolarHBondContact O-N 2.02Å; I238-R240 VanDerWaalsContact C-N 3.35Å; I238-R240 PolarHBondContact O-N 3.25Å; I238-S241 PolarHBondContact O-N 3.46Å; I238-L242 HydrophobicContact CG2-CD1 3.86Å; I238-L242 HydrophobicContact CG2-CG 4.42Å; I238-L242 WeakPolarHBondContact O-CG 3.32Å; I238-L242 PolarHBondContact O-N 3.09Å
239R35.3Very low37.1Very low174 Ų174130.7 Ų130.766%0.65763%0.629SS**Hα-helixtrans-62.6-41.3176.3-167.8174.3-176.7163.2-0.3111.5C235 S236 S241 L242 S243C235-R239 PolarHBondContact O-N 3.25Å; S236-R239 PolarHBondContact O-N 3.41Å; R239-S241 VanDerWaalsContact C-N 3.33Å; R239-S241 PolarHBondContact O-N 2.61Å; R239-L242 PolarHBondContact O-N 3.34Å; R239-S243 WeakPolarHBondContact O-CB 3.16Å; R239-S243 PolarHBondContact O-N 2.91Å; R239-S243 PolarHBondContact O-OG 2.84Å
240R36.8Very low35.6Very low203 Ų203133.9 Ų133.977%0.76664%0.64SS**Hα-helixtrans-62.3-39.8175.8-165.9175.8-175.3167.11.3112S236 E237 I238S236-R240 WeakPolarHBondContact O-CB 3.34Å; S236-R240 PolarHBondContact O-N 3.02Å; E237-R240 PolarHBondContact O-N 3.48Å; I238-R240 VanDerWaalsContact C-N 3.35Å; I238-R240 PolarHBondContact O-N 3.25Å
241S38.1Very low34.4Very low81 Ų81131.4 Ų131.457%0.56664%0.638SS**Hα-helixtrans-71.3-35.2178.6-60.90000113.1E237 I238 R239E237-S241 WeakPolarHBondContact O-CB 3.18Å; E237-S241 PolarHBondContact O-N 3.21Å; E237-S241 PolarHBondContact O-OG 3.13Å; I238-S241 PolarHBondContact O-N 3.46Å; R239-S241 VanDerWaalsContact C-N 3.33Å; R239-S241 PolarHBondContact O-N 2.61Å
242L35.2Very low33.6Very low105 Ų105134.6 Ų134.655%0.5566%0.656SS.*Hα-helixtrans-74.6-31177.1-71.2170.2000112.6I238 R239 L244 R245I238-L242 HydrophobicContact CG2-CD1 3.86Å; I238-L242 HydrophobicContact CG2-CG 4.42Å; I238-L242 WeakPolarHBondContact O-CG 3.32Å; I238-L242 PolarHBondContact O-N 3.09Å; R239-L242 PolarHBondContact O-N 3.34Å; L242-L244 PolarHBondContact O-N 3.05Å; L242-R245 PolarHBondContact O-N 3.44Å
243S33.5Very low33.1Very low93 Ų93134.7 Ų134.765%0.6567%0.669SS**THydrogen-bonded Turntrans-69.2-15.1178.7-520000113.7R239R239-S243 WeakPolarHBondContact O-CB 3.16Å; R239-S243 PolarHBondContact O-N 2.91Å; R239-S243 PolarHBondContact O-OG 2.84Å
244L30Very low32.4Very low149 Ų149131 Ų13178%0.7866%0.662SS**THydrogen-bonded Turntrans-87.7-3.3174.8-75.6170.4000113.9L242 K246L242-L244 PolarHBondContact O-N 3.05Å; L244-K246 PolarHBondContact O-N 3.21Å
245R26.4Very low31.6Very low203 Ų203127.3 Ų127.377%0.76666%0.657SS**  trans-83.490.3172.6-69.5-170.6179.4-159.60.8109.9L242L242-R245 PolarHBondContact O-N 3.44Å
246K27.2Very low31.1Very low171 Ų171129.3 Ų129.374%0.74367%0.668SS**  trans-61.3142.1162.7-71.9-174.5177.9-1770109.3L244 I248L244-K246 PolarHBondContact O-N 3.21Å; K246-I248 PolarHBondContact O-N 3.4Å
247P27.8Very low30.6Very low123 Ų123131.1 Ų131.180%0.79969%0.686SS**  trans-65.6126.5-167.8-14.429.2000110.7
248I24.2Very low30.1Very low141 Ų141131.3 Ų131.372%0.72370%0.696SS**  trans-95.299.3174.1-58.3170000106.2K246 T255K246-I248 PolarHBondContact O-N 3.4Å; I248-T255 HydrophobicContact CG2-CG2 4.27Å
249E29Very low29.6Very low156 Ų156133.8 Ų133.873%0.72971%0.71SS**  trans-80.8127.3170.8-79.6-176165.300110.2
250K25.5Very low29.2Very low164 Ų164129.9 Ų129.971%0.71371%0.707SS**  trans-87.399.3168.3-75.8-177.6176-177.10107.8T255K250-T255 HydrophobicContact CG-CG2 3.86Å
251V28.6Very low28.5Very low101 Ų101129.7 Ų129.761%0.61271%0.707SS**BIsolated β-bridgetrans-95116.3168-175.20000107.9G253V251-G253 PolarHBondContact O-N 3.17Å
252N30.1Very low27.9Very low160 Ų160136.2 Ų136.286%0.85672%0.72SS**THydrogen-bonded Turntrans51.144.9176.3-64.4-12000116Q254N252-Q254 VanDerWaalsContact C-N 3.31Å; N252-Q254 PolarHBondContact O-N 3.12Å
253G31.8Very low27.2Very low72 Ų72139.2 Ų139.274%0.74273%0.731SS**THydrogen-bonded Turntrans82.8-5.7166.900000116V251V251-G253 PolarHBondContact O-N 3.17Å
254Q25.2Very low26.8Very low149 Ų149145.1 Ų145.170%0.69674%0.741SS**BIsolated β-bridgetrans-106.2133.9173.7-71-177.3-9.300111.1N252N252-Q254 VanDerWaalsContact C-N 3.31Å; N252-Q254 PolarHBondContact O-N 3.12Å
255T27Very low26.5Very low95 Ų95142.5 Ų142.558%0.58374%0.741SS**  trans-99.1103.2176.635.20000107.7I248 K250I248-T255 HydrophobicContact CG2-CG2 4.27Å; K250-T255 HydrophobicContact CG-CG2 3.86Å
256V26.9Very low26.2Very low108 Ų108143.4 Ų143.466%0.65575%0.746SS**  trans-120.9128.6173.2-163.20000108.4V258V256-V258 PolarHBondContact O-N 3.41Å
257A28.9Very low26.1Very low101 Ų101144 Ų14484%0.83575%0.751SS**  trans-70.9106.8178.500000109.8N259A257-N259 PolarHBondContact O-N 3.16Å
258V26.3Very low26.1Very low134 Ų134147 Ų14781%0.81275%0.752SS**  trans-76.3109.4178.1-165.80000108.5V256 P260V256-V258 PolarHBondContact O-N 3.41Å; V258-P260 WeakPolarHBondContact O-CD 3.3Å
259N27.2Very low26.1Very low127 Ų127152 Ų15268%0.67976%0.762SS**  trans-83.6112.7174.9-167.71.4000109.2A257 W261A257-N259 PolarHBondContact O-N 3.16Å; N259-W261 PolarHBondContact O-N 2.83Å; N259-W261 VanDerWaalsContact O-N 3.12Å
260P27.6Very low26Very low92 Ų92156 Ų15660%0.59777%0.77SS**  trans-88.981.2-174.134.3-29.3000110V258V258-P260 WeakPolarHBondContact O-CD 3.3Å
261W22.7Very low26Very low198 Ų198154 Ų15475%0.7578%0.777SS**  trans-132.975.5164.4-81.182.1000109N259 Q263N259-W261 PolarHBondContact O-N 2.83Å; N259-W261 VanDerWaalsContact O-N 3.12Å; W261-Q263 HydrophobicContact CE3-CG 4.19Å; W261-Q263 PolarHBondContact O-N 3.41Å
262Y24Very low25.9Very low219 Ų219152.5 Ų152.586%0.85978%0.782SS**  trans-86.392.3157-80.4-80000107.5Y264Y262-Y264 PolarHBondContact O-N 2.9Å; Y262-Y264 VanDerWaalsContact O-N 3.14Å
263Q22.3Very low25.8Very low167 Ų167151.5 Ų151.578%0.7878%0.782SS**  trans-65.8103.6165.8-82.1179.7-41.500108.5W261 A265W261-Q263 HydrophobicContact CE3-CG 4.19Å; W261-Q263 PolarHBondContact O-N 3.41Å; Q263-A265 PolarHBondContact O-N 3.17Å
264Y23.2Very low25.5Very low218 Ų218155 Ų15586%0.85579%0.789SS**  trans-70.6118.1158.9-86.7-86.8000108.3Y262 Y266Y262-Y264 PolarHBondContact O-N 2.9Å; Y262-Y264 VanDerWaalsContact O-N 3.14Å; Y264-Y266 PolarHBondContact O-N 3.05Å; Y264-Y266 VanDerWaalsContact O-N 3.13Å
265A23.7Very low25.7Very low94 Ų94156.4 Ų156.478%0.77780%0.795SS**  trans-58.7114.8176.900000110.2Q263 Q267Q263-A265 PolarHBondContact O-N 3.17Å; A265-Q267 PolarHBondContact O-N 3.45Å
266Y21.3Very low25.7Very low222 Ų222157.3 Ų157.387%0.87180%0.803SS**  trans-63.892.6174.6-136.2-91000109.2Y264 K268Y264-Y266 PolarHBondContact O-N 3.05Å; Y264-Y266 VanDerWaalsContact O-N 3.13Å; Y266-K268 VanDerWaalsContact C-N 3.33Å; Y266-K268 PolarHBondContact O-N 3.04Å
267Q25.6Very low25.6Very low182 Ų182163.9 Ų163.985%0.8582%0.816SS**  trans-71.394166.1-77-171.1-6.800108.3A265 R269A265-Q267 PolarHBondContact O-N 3.45Å; Q267-R269 PolarHBondContact O-N 2.88Å
268K26.3Very low25.5Very low186 Ų186165 Ų16581%0.80981%0.807SS**  trans-5298164.2-87.4179.6172.8176.60108.8Y266 R270Y266-K268 VanDerWaalsContact C-N 3.33Å; Y266-K268 PolarHBondContact O-N 3.04Å; K268-R270 PolarHBondContact O-N 2.86Å; K268-R270 VanDerWaalsContact O-N 3.09Å
269R25.2Very low25.3Very low248 Ų248170.5 Ų170.594%0.93681%0.814SS**  trans-63.8109.6161.7-74.3-172.8-171.9175.33.1107Q267 S271Q267-R269 PolarHBondContact O-N 2.88Å; R269-S271 PolarHBondContact O-N 3.12Å
270R26.9Very low25.2Very low239 Ų239173.6 Ų173.690%0.90282%0.817SS**  trans-60.3128.1177.4-77.1178.2174.1174.7-2.4109.3K268K268-R270 PolarHBondContact O-N 2.86Å; K268-R270 VanDerWaalsContact O-N 3.09Å
271S24.5Very low25.1Very low122 Ų122174.5 Ų174.585%0.85383%0.826SS**  trans-50.5131.7159.648.20000111.3R269R269-S271 PolarHBondContact O-N 3.12Å
272G26.6Very low25.4Very low70 Ų70175 Ų17572%0.72283%0.829SS**  trans140.178.4158.600000114.6
273T28.4Very low25.6Very low139 Ų139171.2 Ų171.285%0.85382%0.824SS**  trans-158.197.514136.60000108.5Q275T273-Q275 PolarHBondContact O-N 3.21Å
274T26.3Very low25.8Very low145 Ų145170.7 Ų170.789%0.8983%0.826SS**  trans-60.3117.9161.237.40000109.3
275Q29.2Very low25.9Very low179 Ų179170.7 Ų170.784%0.83683%0.826SS**  trans-131.5144.8158.2-81-162.3-14.700110.5T273T273-Q275 PolarHBondContact O-N 3.21Å
276P26.8Very low25.9Very low113 Ų113174.4 Ų174.473%0.73483%0.827SS**  trans-84.2137.8-154.2-0.119.5000111.4N278P276-N278 PolarHBondContact O-N 3.12Å
277R24Very low26Very low246 Ų246173.8 Ų173.893%0.92883%0.825SS**  trans-67.696.5173.2-73.2179.8179.9171.8-0.5110.1R279R277-R279 PolarHBondContact O-N 3.14Å
278N27.1Very low25.9Very low124 Ų124176 Ų17666%0.66383%0.827SS**  trans-75.6116161.7-80.5-10000109.1P276 Y280P276-N278 PolarHBondContact O-N 3.12Å; N278-Y280 HydrophobicContact CB-CD2 4.28Å; N278-Y280 HydrophobicContact CB-CE2 3.77Å; N278-Y280 PolarHBondContact O-N 2.95Å
279R23.5Very low25.8Very low250 Ų250177.4 Ų177.494%0.94383%0.829SS**  trans-82.294.5-175.7-163.6-179.9-164.6167.62.1108R277R277-R279 PolarHBondContact O-N 3.14Å
280Y23.8Very low25.7Very low192 Ų192172.9 Ų172.975%0.75382%0.823SS**  trans-87.5132.3173.9-75.4-82.6000111N278N278-Y280 HydrophobicContact CB-CD2 4.28Å; N278-Y280 HydrophobicContact CB-CE2 3.77Å; N278-Y280 PolarHBondContact O-N 2.95Å
281S26.3Very low25.7Very low111 Ų111168.8 Ų168.878%0.77681%0.809SS**  trans-71.5150.5-176.4-169.90000111.9N283S281-N283 VanDerWaalsContact C-N 3.32Å; S281-N283 PolarHBondContact O-N 2.97Å
282Y28.3Very low25.7Very low209 Ų209165.9 Ų165.982%0.8280%0.798SS**THydrogen-bonded Turntrans-7815.2-152.6-163.6-105.6000117
283N27.9Very low25.6Very low140 Ų140170 Ų17075%0.74980%0.804SS**THydrogen-bonded Turntrans-110.12.5-165.2-87.218.7000119.3S281S281-N283 VanDerWaalsContact C-N 3.32Å; S281-N283 PolarHBondContact O-N 2.97Å
284D26.6Very low25.4Very low155 Ų155174 Ų17483%0.82981%0.805SS**  trans-130.527.7-178-68.5-44.4000116.1E286D284-E286 PolarHBondContact O-N 3.34Å
285Y25.7Very low25.5Very low219 Ų219174.8 Ų174.886%0.85980%0.804SS**  trans-89.369.7173.6-86.7-83.3000112.8
286E23Very low25.3Very low171 Ų171175.7 Ų175.780%0.79981%0.808SS**SBendtrans-112123.1154-118.2-178.2179.800108.4D284D284-E286 PolarHBondContact O-N 3.34Å
287Y25Very low25.4Very low210 Ų210173.7 Ų173.782%0.82481%0.808SS**  trans57.6100.8168.9-85.6-93.6000118.3
288Y22.4Very low25.6Very low228 Ų228171.2 Ų171.289%0.89481%0.806SS**  trans-167.897.7135.9-108.4-80.3000109.1
289Y24.1Very low25.4Very low216 Ų216174.3 Ų174.385%0.84782%0.817SS**  trans-94.9100.2162.6-76.2-82.1000107
290D24Very low25.6Very low152 Ų152167.9 Ų167.981%0.81381%0.808SS**  trans-81.2132.4172.5-159.96.1000109.7G292D290-G292 PolarHBondContact O-N 3.42Å
291Y26.4Very low25.7Very low153 Ų153165 Ų16560%0.681%0.812SS**  trans-90.1103-172.8-73.2-95.5000108.2D293 K933Y291-D293 PolarHBondContact O-N 3.14Å; Y291-K933 HydrophobicContact CE2-CD 4Å
292G24.6Very low25.6Very low61 Ų61166.4 Ų166.463%0.62982%0.816SS**  trans-68.7114.9172.600000111.4D290 Y294D290-G292 PolarHBondContact O-N 3.42Å; G292-Y294 PolarHBondContact O-N 2.8Å
293D24.5Very low25.4Very low157 Ų157167.2 Ų167.284%0.8482%0.818SS**  trans-58.2124170.3-87.2-32.9000111.1Y291Y291-D293 PolarHBondContact O-N 3.14Å
294Y24.9Very low25.3Very low224 Ų224166.7 Ų166.788%0.87882%0.822SS**  trans-96.1111.3169.3-79.4-90.8000108.8G292 E296G292-Y294 PolarHBondContact O-N 2.8Å; Y294-E296 PolarHBondContact O-N 3.35Å
295N27.4Very low25.2Very low161 Ų161165.7 Ų165.786%0.86182%0.821SS**  trans-65.4126.7174.5-76.2-30.5000111.2G297N295-G297 PolarHBondContact O-N 3Å
296E25.5Very low25.2Very low198 Ų198160.5 Ų160.593%0.92582%0.817SS**  trans-66.2112.4173.3-66.4-179.2159.600110.3Y294Y294-E296 PolarHBondContact O-N 3.35Å
297G28.4Very low25.3Very low71 Ų71158.9 Ų158.973%0.73282%0.818SS**PPolyproline II helixtrans-102.4121.8172.900000111.2N295N295-G297 PolarHBondContact O-N 3Å
298E27.7Very low25.5Very low193 Ų193154.2 Ų154.290%0.90281%0.814SS**PPolyproline II helixtrans-55.7132.2-178.8-66.5178.6144.900113.7
299Q23.8Very low25.6Very low189 Ų189151.5 Ų151.588%0.88382%0.815SS**PPolyproline II helixtrans-80.6127.1174.5-74.6-174.3-30.800111.3
300P26.4Very low25.7Very low115 Ų115152.1 Ų152.175%0.74782%0.817SS**PPolyproline II helixtrans-79.9145.6177.929.2-31.1000112.8
301P27.2Very low25.9Very low131 Ų131155 Ų15585%0.85182%0.822SS**PPolyproline II helixtrans-81.7136.5-169.631.4-33.7000113.6
302V24.4Very low25.9Very low142 Ų142153 Ų15386%0.86183%0.831SS**PPolyproline II helixtrans-82.5124.7-174.5-1770000111
303R23.7Very low26.2Very low226 Ų226161.5 Ų161.585%0.85384%0.844SS**PPolyproline II helixtrans-81.5135.9172.7-84.7-173.2-173.6-170.32.3111.7
304P25.7Very low26.6Very low128 Ų128160.2 Ų160.283%0.83184%0.842SS**PPolyproline II helixtrans-81.5131.4-179.930.9-31.4000112.1
305V25.1Very low27.1Very low134 Ų134155.6 Ų155.681%0.81283%0.833SS**PPolyproline II helixtrans-99.9126.4178.5178.50000109.5
306S24.6Very low27.5Very low111 Ų111153.9 Ų153.978%0.77682%0.824SS**PPolyproline II helixtrans-77.4132.217838.10000112
307V24.9Very low28.1Very low136 Ų136151.2 Ų151.282%0.82481%0.811SS**PPolyproline II helixtrans-98.4129.3-174-176.80000110.3
308P30.1Very low28.6Very low112 Ų112152 Ų15273%0.72781%0.805SS**PPolyproline II helixtrans-83139.4-179-6.824.3000113.6
309N25Very low29.2Very low172 Ų172147.7 Ų147.792%0.9279%0.788SS**PPolyproline II helixtrans-67.5121.9178.1-103.5-26.7000113
310Y25.9Very low30.1Very low228 Ų228142.4 Ų142.489%0.89477%0.766SS**  trans-118.8124.3167.9-106.8-90.2000110.7
311K27.3Very low31.1Very low213 Ų213141.6 Ų141.693%0.92676%0.758SS**  trans-81.2137.1174-88.1-177.7174.5179.10110.9
312S26.7Very low31.9Very low112 Ų112142.4 Ų142.478%0.78375%0.748SS**  trans-77.3133.1-177.262.60000113.7
313R30.2Very low32.9Very low239 Ų239139 Ų13990%0.90273%0.725SS**  trans-133.7123.7148.7-91.6-175.2172.8175.7-2.8108.7
314T33.6Very low34Very low130 Ų130132.4 Ų132.480%0.79871%0.71SS**  trans-85115-179.443.70000109.8
315N34.6Very low35.1Very low127 Ų127132.4 Ų132.468%0.67970%0.699SS**  trans-99111.4173.9-847.7000110.6E317N315-E317 PolarHBondContact O-N 3.42Å; N315-E317 VanDerWaalsContact O-N 3.13Å
316D36.9Very low35.9Very low125 Ų125131 Ų13167%0.66869%0.686SS**THydrogen-bonded Turntrans-66.72178.1-96.1-35.9000115.1S318 L319D316-S318 PolarHBondContact O-N 3.37Å; D316-L319 PolarHBondContact O-N 3.12Å
317E37.6Very low36.8Very low141 Ų141127.4 Ų127.466%0.65966%0.658SS**Hα-helixtrans-63.3-36.4-176.1-79.6179.713800113.7N315 L319 N320 V321N315-E317 PolarHBondContact O-N 3.42Å; N315-E317 VanDerWaalsContact O-N 3.13Å; E317-L319 VanDerWaalsContact C-N 3.29Å; E317-L319 PolarHBondContact O-N 3.33Å; E317-N320 PolarHBondContact O-N 3.22Å; E317-V321 WeakPolarHBondContact O-CG2 3.48Å; E317-V321 PolarHBondContact O-N 2.9Å
318S39.9Very low37.8Very low88 Ų88129 Ų12962%0.61565%0.651SS**Hα-helixtrans-69-26.2-174.486.60000113.9D316D316-S318 PolarHBondContact O-N 3.37Å
319L40.2Very low38.3Very low103 Ų103129 Ų12954%0.53964%0.644SS.*Hα-helixtrans-76.4-40.6178.2-166.278.3000110.7D316 E317 K322 L323D316-L319 PolarHBondContact O-N 3.12Å; E317-L319 VanDerWaalsContact C-N 3.29Å; E317-L319 PolarHBondContact O-N 3.33Å; L319-K322 PolarHBondContact O-N 3.23Å; L319-L323 PolarHBondContact O-N 3.27Å
320N42.5Very low39.1Very low77 Ų77123.9 Ų123.941%0.41262%0.616SS.*Hα-helixtrans-67.8-35.9179.7-76.4-22.4000112.5E317 K322 L323 T324E317-N320 PolarHBondContact O-N 3.22Å; N320-K322 PolarHBondContact O-N 3.34Å; N320-L323 PolarHBondContact O-N 2.66Å; N320-T324 PolarHBondContact O-N 2.91Å; N320-T324 PolarHBondContact O-OG1 3.11Å
321V47.8Very low40.2Very low98 Ų98121.5 Ų121.559%0.59461%0.606SS**Hα-helixtrans-60.5-46174.6173.80000111.2E317 L323 T324 E325E317-V321 WeakPolarHBondContact O-CG2 3.48Å; E317-V321 PolarHBondContact O-N 2.9Å; V321-L323 PolarHBondContact O-N 3.39Å; V321-T324 PolarHBondContact O-N 2.86Å; V321-E325 PolarHBondContact O-N 3.44Å
322K42.7Very low40.9Very low148 Ų148113.5 Ų113.564%0.64357%0.573SS**Hα-helixtrans-66.4-34.6179.7-76.4178.7178.1172.90113.4L319 N320 T324 L326L319-K322 PolarHBondContact O-N 3.23Å; N320-K322 PolarHBondContact O-N 3.34Å; K322-T324 VanDerWaalsContact C-N 3.35Å; K322-L326 PolarHBondContact O-N 3.45Å
323L45.3Very low41.6Very low70 Ų70113 Ų11337%0.36656%0.562SS.*Hα-helixtrans-67.9-37.2174.7-110.7120.9000111.9L319 N320 V321 L326 L327L319-L323 PolarHBondContact O-N 3.27Å; N320-L323 PolarHBondContact O-N 2.66Å; V321-L323 PolarHBondContact O-N 3.39Å; L323-L326 PolarHBondContact O-N 3.03Å; L323-L327 PolarHBondContact O-N 3.01Å; L323-L327 VanDerWaalsContact O-N 3.09Å
324T47.4Very low42.1Very low88 Ų88105.9 Ų105.954%0.5454%0.539SS..Hα-helixtrans-67.4-39.6177.8-49.90000111.3N320 V321 K322 L327 Y328N320-T324 PolarHBondContact O-N 2.91Å; N320-T324 PolarHBondContact O-OG1 3.11Å; V321-T324 PolarHBondContact O-N 2.86Å; K322-T324 VanDerWaalsContact C-N 3.35Å; T324-L327 WeakPolarHBondContact O-CB 3.23Å; T324-L327 PolarHBondContact O-N 3.06Å; T324-Y328 PolarHBondContact O-N 3.26Å
325E48.4Very low42.6Very low129 Ų129102.1 Ų102.160%0.60352%0.518SS*.Hα-helixtrans-63.5-40.8175.3-162177.7-160.900111.9V321 L327 Y328 L329V321-E325 PolarHBondContact O-N 3.44Å; E325-L327 VanDerWaalsContact C-N 3.35Å; E325-L327 PolarHBondContact O-N 2.88Å; E325-Y328 PolarHBondContact O-N 3.05Å; E325-L329 PolarHBondContact O-N 3.01Å
326L41.8Very low42.9Very low103 Ų103104 Ų10454%0.53952%0.516SS..Hα-helixtrans-64.1-39175.5-153.395.9000112.2K322 L323 L329 L330K322-L326 PolarHBondContact O-N 3.45Å; L323-L326 PolarHBondContact O-N 3.03Å; L326-L329 PolarHBondContact O-N 3.5Å; L326-L330 WeakPolarHBondContact O-CG 3.18Å; L326-L330 PolarHBondContact O-N 3.32Å
327L44.6Very low43.2Very low37 Ų37103.1 Ų103.119%0.19451%0.506CS..Hα-helixtrans-65.9-40176.1-90.4158.5000112.7L323 T324 E325 L330 R331 I442 L446L323-L327 PolarHBondContact O-N 3.01Å; L323-L327 VanDerWaalsContact O-N 3.09Å; T324-L327 WeakPolarHBondContact O-CB 3.23Å; T324-L327 PolarHBondContact O-N 3.06Å; E325-L327 VanDerWaalsContact C-N 3.35Å; E325-L327 PolarHBondContact O-N 2.88Å; L327-L330 PolarHBondContact O-N 3.42Å; L327-R331 WeakPolarHBondContact O-CB 3.38Å; L327-R331 PolarHBondContact O-N 2.87Å; L327-I442 HydrophobicContact CD1-CG2 3.96Å; L327-I442 HydrophobicContact CD2-CG2 3.71Å; L327-I442 HydrophobicContact CG-CG2 3.93Å; L327-L446 HydrophobicContact CD1-CD1 3.21Å; L327-L446 HydrophobicContact CD1-CG 4.35Å
328Y44.7Very low43.3Very low168 Ų168104.4 Ų104.466%0.65951%0.509SS*.Hα-helixtrans-60.4-45.9176-175.1-93.4000111.3T324 E325 L330 R331 D332T324-Y328 PolarHBondContact O-N 3.26Å; E325-Y328 PolarHBondContact O-N 3.05Å; Y328-L330 VanDerWaalsContact C-N 3.32Å; Y328-L330 PolarHBondContact O-N 2.89Å; Y328-R331 PolarHBondContact O-N 3Å; Y328-D332 WeakPolarHBondContact O-CB 3.3Å; Y328-D332 PolarHBondContact O-N 2.94Å
329L41.5Very low43.1Very low112 Ų112106.6 Ų106.659%0.58651%0.512SS*.Hα-helixtrans-61.6-38.2177.4-70.3170.1000112.9E325 L326 N333E325-L329 PolarHBondContact O-N 3.01Å; L326-L329 PolarHBondContact O-N 3.5Å; L329-N333 PolarHBondContact O-N 3.21Å
330L40.9Very low42.8Very low66 Ų66103.9 Ų103.935%0.34651%0.509SS..Hα-helixtrans-69.5-38.5177.4-70.1169.4000111.9L326 L327 Y328 N333 E334 L439 I442L326-L330 WeakPolarHBondContact O-CG 3.18Å; L326-L330 PolarHBondContact O-N 3.32Å; L327-L330 PolarHBondContact O-N 3.42Å; Y328-L330 VanDerWaalsContact C-N 3.32Å; Y328-L330 PolarHBondContact O-N 2.89Å; L330-N333 PolarHBondContact O-N 3.13Å; L330-E334 PolarHBondContact O-N 3.17Å; L330-L439 HydrophobicContact CB-CD1 4.34Å; L330-I442 HydrophobicContact CD1-CD1 4.02Å
331R49.4Very low42.2Very low177 Ų177107.7 Ų107.767%0.66853%0.529SS*.Hα-helixtrans-75.9-35.6-179.3-155-177.9-132179.84.6113.2L327 Y328 N333 E334 S335L327-R331 WeakPolarHBondContact O-CB 3.38Å; L327-R331 PolarHBondContact O-N 2.87Å; Y328-R331 PolarHBondContact O-N 3Å; R331-N333 PolarHBondContact O-N 2.93Å; R331-E334 PolarHBondContact O-N 3.01Å; R331-S335 PolarHBondContact O-N 2.78Å; R331-S335 VanDerWaalsContact O-N 3.07Å; R331-S335 PolarHBondContact O-OG 3.03Å
332D42.9Very low41.4Very low46 Ų46108.4 Ų108.425%0.24653%0.534CS..Hα-helixtrans-60.9-35.5173.4-174.248.7000110.9Y328 S335 R336Y328-D332 WeakPolarHBondContact O-CB 3.3Å; Y328-D332 PolarHBondContact O-N 2.94Å; D332-S335 WeakPolarHBondContact CA-OG 3.27Å; D332-S335 PolarHBondContact O-N 2.79Å; D332-S335 PolarHBondContact O-OG 3.15Å; D332-S335 VanDerWaalsContact O-OG 3.13Å; D332-R336 VanDerWaalsContact O-CG 3.31Å; D332-R336 WeakPolarHBondContact O-CG 3.24Å; D332-R336 PolarHBondContact O-N 3.26Å; D332-R336 IonicContact OD1-NE 3.61Å; D332-R336 IonicContact OD2-CZ 3.18Å; D332-R336 IonicContact OD2-NE 2.95Å; D332-R336 PolarHBondContact OD2-NE 3.05Å; D332-R336 IonicContact OD2-NH2 2.66Å; D332-R336 PolarHBondContact OD2-NH2 2.93Å
333N40.4Very low40.7Very low102 Ų102108.1 Ų108.155%0.54554%0.539SS..Hα-helixtrans-71.3-34.7177.6-144.96.2000113L329 L330 R331 K337L329-N333 PolarHBondContact O-N 3.21Å; L330-N333 PolarHBondContact O-N 3.13Å; R331-N333 PolarHBondContact O-N 2.93Å; N333-K337 PolarHBondContact O-N 3.07Å
334E41.9Very low39.8Very low88 Ų88113.2 Ų113.241%0.41156%0.563SS.*Hα-helixtrans-67-41.2171.5-87.5-151.2155.800112.6L330 R331 K337 K338L330-E334 PolarHBondContact O-N 3.17Å; R331-E334 PolarHBondContact O-N 3.01Å; E334-K337 PolarHBondContact O-N 3.09Å; E334-K338 PolarHBondContact O-N 3.44Å
335S43.4Very low38.7Very low52 Ų52116.4 Ų116.436%0.36458%0.577SS.*Hα-helixtrans-70.2-37.3-179.1350000112R331 D332 K337 K338 I339R331-S335 PolarHBondContact O-N 2.78Å; R331-S335 VanDerWaalsContact O-N 3.07Å; R331-S335 PolarHBondContact O-OG 3.03Å; D332-S335 WeakPolarHBondContact CA-OG 3.27Å; D332-S335 PolarHBondContact O-N 2.79Å; D332-S335 PolarHBondContact O-OG 3.15Å; D332-S335 VanDerWaalsContact O-OG 3.13Å; S335-K337 VanDerWaalsContact C-N 3.27Å; S335-K337 PolarHBondContact O-N 3.24Å; S335-K338 PolarHBondContact O-N 3.14Å; S335-I339 PolarHBondContact O-N 3.47Å; S335-I339 VanDerWaalsContact O-N 3.14Å
336R40.8Very low37.6Very low167 Ų167117.9 Ų117.963%0.6359%0.588SS**Hα-helixtrans-61.1-33.1169.4-70.4-179.4-159.4-155.89.7112.8D332 G340D332-R336 VanDerWaalsContact O-CG 3.31Å; D332-R336 WeakPolarHBondContact O-CG 3.24Å; D332-R336 PolarHBondContact O-N 3.26Å; D332-R336 IonicContact OD1-NE 3.61Å; D332-R336 IonicContact OD2-CZ 3.18Å; D332-R336 IonicContact OD2-NE 2.95Å; D332-R336 PolarHBondContact OD2-NE 3.05Å; D332-R336 IonicContact OD2-NH2 2.66Å; D332-R336 PolarHBondContact OD2-NH2 2.93Å; R336-G340 PolarHBondContact O-N 3.09Å; R336-G340 VanDerWaalsContact O-N 3.16Å
337K43.3Very low36.8Very low106 Ų106121 Ų12146%0.46160%0.604SS.*Hα-helixtrans-74.9-34.3174.5-79-170.2177.3-169.80113.6N333 E334 S335 G340 L341 N432N333-K337 PolarHBondContact O-N 3.07Å; E334-K337 PolarHBondContact O-N 3.09Å; S335-K337 VanDerWaalsContact C-N 3.27Å; S335-K337 PolarHBondContact O-N 3.24Å; K337-G340 PolarHBondContact O-N 2.93Å; K337-L341 PolarHBondContact O-N 3.16Å; K337-N432 PolarHBondContact NZ-OD1 3.26Å
338K39.5Very low35.8Very low168 Ų168125.3 Ų125.373%0.7363%0.627SS**Hα-helixtrans-68.7-31.9174.9-92.9-177.5177.1175.50113.2E334 S335E334-K338 PolarHBondContact O-N 3.44Å; S335-K338 PolarHBondContact O-N 3.14Å
339I36.8Very low34.8Very low133 Ų133123.7 Ų123.768%0.68264%0.635SS**Hα-helixtrans-77.2-29.3174.1-61.8169.5000110.9S335 L341S335-I339 PolarHBondContact O-N 3.47Å; S335-I339 VanDerWaalsContact O-N 3.14Å; I339-L341 PolarHBondContact O-N 3.18Å
340G33.9Very low33.9Very low46 Ų46124.6 Ų124.647%0.47465%0.645SS.*Hα-helixtrans-74.7-18.2179.300000115.7R336 K337R336-G340 PolarHBondContact O-N 3.09Å; R336-G340 VanDerWaalsContact O-N 3.16Å; K337-G340 PolarHBondContact O-N 2.93Å
341L29.5Very low33Very low157 Ų157127.9 Ų127.982%0.82267%0.668SS**THydrogen-bonded Turntrans-96.3-5.8-174.5-122.786.7000115.6K337 I339K337-L341 PolarHBondContact O-N 3.16Å; I339-L341 PolarHBondContact O-N 3.18Å
342T30.9Very low31.7Very low113 Ų113125.9 Ų125.969%0.69368%0.675SS**SBendtrans-101.1-6.6178.442.80000115
343N28.5Very low30.8Very low143 Ų143130.1 Ų130.177%0.76570%0.703SS**  trans-12941.8-174.4-85.6-6.3000115.4
344M24.4Very low30Very low176 Ų176129.9 Ų129.987%0.86772%0.715SS**  trans-118.266.8167.2-81.8-84.3-137.700110.1
345N26.1Very low29.2Very low156 Ų156131 Ų13183%0.83473%0.73SS**  trans-70.5133.7154.9-82.9-22.2000108.5I347N345-I347 PolarHBondContact O-N 3.04Å
346L24Very low28.2Very low160 Ų160135 Ų13584%0.83875%0.753SS**  trans-25114.2170.8-12081.1000113.5
347I26.3Very low27.4Very low168 Ų168134.4 Ų134.486%0.86276%0.76SS**  trans-127.2115.6157-60.5-178.9000108.1N345N345-I347 PolarHBondContact O-N 3.04Å
348N23.9Very low26.4Very low127 Ų127135.3 Ų135.368%0.67978%0.775SS**  trans-59.5143.6179.3-72.6-30.6000112.6
349T21.7Very low25.6Very low135 Ų135132.1 Ų132.183%0.82877%0.773SS**  trans-3114.1149.542.60000117.1
350V22.8Very low25Very low131 Ų131131.9 Ų131.979%0.79478%0.778SS**  trans-144.6125.9138.6-178.30000109.3
351T22.1Very low24.5Very low135 Ų135137.2 Ų137.283%0.82880%0.795SS**  trans-59.7121.1169.517.10000112.1
352T23.2Very low24.3Very low134 Ų134135.4 Ų135.482%0.82279%0.793SS**  trans-151.3136.4152.944.10000112
353T24.3Very low23.9Very low136 Ų136137.9 Ų137.983%0.83480%0.801SS**  trans-37.4141.4-177.645.50000118.4
354A22.4Very low23.8Very low97 Ų97138.5 Ų138.580%0.80281%0.805SS**  trans-57.8127.6178.400000113.6
355P25.3Very low23.8Very low112 Ų112140.6 Ų140.673%0.72780%0.804SS**  trans-86.8129.3173.832.3-28.9000111.1I357P355-I357 PolarHBondContact O-N 3.41Å
356T22.9Very low23.6Very low136 Ų136144.7 Ų144.783%0.83481%0.81SS**  trans-60.9109.7171.4-20.40000110T358T356-T358 PolarHBondContact O-N 3.1Å
357I22.9Very low23.5Very low154 Ų154148.6 Ų148.679%0.7981%0.813SS**  trans-88.194.6175.9-58.4174.9000108.7P355 S359P355-I357 PolarHBondContact O-N 3.41Å; I357-S359 PolarHBondContact O-N 3.33Å
358T22.2Very low23.3Very low124 Ų124146 Ų14676%0.76181%0.81SS**  trans-68.2105159.124.90000109.3T356 T360T356-T358 PolarHBondContact O-N 3.1Å; T358-T360 PolarHBondContact O-N 3.31Å; T358-T360 VanDerWaalsContact O-N 3.15Å
359S23.8Very low23.3Very low101 Ų101148.2 Ų148.271%0.70682%0.821SS**  trans-79.590.8173.961.10000110.7I357 L361I357-S359 PolarHBondContact O-N 3.33Å; S359-L361 PolarHBondContact O-N 2.68Å
360T23.9Very low23.3Very low128 Ų128150.7 Ų150.779%0.78582%0.823SS**  trans-73.2108.7162.947.80000109T358T358-T360 PolarHBondContact O-N 3.31Å; T358-T360 VanDerWaalsContact O-N 3.15Å
361L24.1Very low23.5Very low158 Ų158153.4 Ų153.483%0.82783%0.827SS**  trans-68.6135171.5-88.5146.7000110.1S359 L363S359-L361 PolarHBondContact O-N 2.68Å; L361-L363 PolarHBondContact O-N 3.39Å
362P24.3Very low23.5Very low120 Ų120156.5 Ų156.578%0.77983%0.829SS**  trans-77120.6-172.2-6.824.2000111.7N364P362-N364 PolarHBondContact O-N 2.99Å
363L23.6Very low23.6Very low164 Ų164155.9 Ų155.986%0.85983%0.83SS**  trans-62.4110.5160.9-117.479.9000108.5L361L361-L363 PolarHBondContact O-N 3.39Å
364N24.9Very low23.6Very low157 Ų157157.5 Ų157.584%0.8483%0.828SS**  trans-172.640.2155.8-98.2-15.5000115.6P362P362-N364 PolarHBondContact O-N 2.99Å
365Y24.8Very low23.6Very low220 Ų220159 Ų15986%0.86382%0.822SS**SBendtrans-138.649.1170.6-137.9-91.1000114.4
366Y22.8Very low23.6Very low241 Ų241163.9 Ų163.995%0.94583%0.832SS**  trans-146.781.2159.6-79.6-75.4000109.8
367R21.6Very low23.6Very low243 Ų243166.4 Ų166.492%0.91783%0.831SS**  trans-122.698.6163.4-97.2-172-179.4178.81.3108.1
368S22.8Very low23.6Very low112 Ų112169.6 Ų169.678%0.78384%0.84SS**  trans157.7104.5137.649.80000109.1
369L22.9Very low23.7Very low175 Ų175169.8 Ų169.892%0.91684%0.836SS**  trans177.270146.2-93.4156.3000105.4H371L369-H371 PolarHBondContact O-N 2.7Å
370Q22.2Very low23.6Very low187 Ų187173.8 Ų173.887%0.87484%0.836SS**  trans-78.4108.9163.3-78.4-177.1-24.700107.4
371H26Very low23.6Very low188 Ų188177.2 Ų177.287%0.8784%0.835SS**  trans-124.6117.2147.5-104.2-76.4000108.4L369L369-H371 PolarHBondContact O-N 2.7Å
372K22.3Very low23.4Very low200 Ų200180.2 Ų180.287%0.8784%0.835SS**  trans-63.6132.6-178.9-68.2170.3172.81760111.4
373S24.9Very low23.4Very low121 Ų121185.6 Ų185.685%0.84684%0.841SS**  trans-151.5144.8135.273.90000109.8
374Q24.2Very low23.3Very low170 Ų170186.2 Ų186.279%0.79484%0.84SS**  trans-92.3151.2-147.6-77.2168.7-70.700116.2
375D22.4Very low23.3Very low127 Ų127184.5 Ų184.568%0.67984%0.84SS**  trans46.5110137.8-58.9-39.5000120.6
376K26.1Very low23.2Very low215 Ų215179.5 Ų179.594%0.93584%0.837SS**  -143.6115.9124.6-77.4-162.7177.8172.10110.8
377K22.3Very low23.1Very low189 Ų189175.5 Ų175.582%0.82283%0.832SS**  trans-61.7134.8175.6-72.2168.3173.7170.10111.7
378F24.1Very low23.1Very low222 Ų222171.7 Ų171.797%0.97483%0.827SS**  trans-140.4136.7148-110.6-87.7000109.5
379N23.4Very low23Very low127 Ų127173.4 Ų173.468%0.67983%0.827SS**  trans-127144.1-150.6-147.1-5.3000109.8
380R21.6Very low23Very low186 Ų186170.5 Ų170.570%0.70282%0.819SS**  trans68.1140155-75.4175.8174.1-173.71.9116.7
381R23.8Very low22.9Very low200 Ų200166.8 Ų166.876%0.75581%0.814SS**  cis-176.9158.129.3-122.7166.4-167.5-169.82.3109.8
382R19.7Very low22.7Very low220 Ų220169 Ų16983%0.8382%0.816SS**  trans-57149175.4-71.6169.1176.5163.4-2114.4
383Y25.8Very low22.8Very low234 Ų234164.6 Ų164.692%0.91881%0.81SS**  trans-133.5122145.3-90.1-83.6000110.1
384Q21.5Very low22.6Very low176 Ų176167.4 Ų167.482%0.82281%0.807SS**  trans-98.9139.8162.5-76.5171.8-64.400107
385S23.9Very low22.6Very low121 Ų121165 Ų16585%0.84681%0.809SS**  trans-162.4148.415253.10000111.4
386S23.5Very low22.7Very low115 Ų115164.6 Ų164.680%0.80481%0.807SS**  trans-99.1161.7-149.8-30.10000113.5
387L19.7Very low22.6Very low158 Ų158160.9 Ų160.983%0.82780%0.798SS**  trans-51.8141.9172.3-71.2124.7000114.3
388I22.2Very low22.8Very low162 Ų162160.3 Ų160.383%0.83180%0.802SS**  trans-125.5114.3160.2-63175.5000106.9
389L19.9Very low22.8Very low149 Ų149156.5 Ų156.578%0.7879%0.786SS**PPolyproline II helixtrans-87.6135.3167.1-92.994.3000109.3
390P22.8Very low22.7Very low114 Ų114158 Ų15874%0.7479%0.79SS**PPolyproline II helixtrans-93.9123.6164.314.62.9000111.1
391S20.8Very low22.9Very low109 Ų109158.6 Ų158.676%0.76280%0.802SS**PPolyproline II helixtrans-71.5134168.749.40000111.9
392Y22.8Very low22.7Very low234 Ų234156.7 Ų156.792%0.91880%0.804SS**  trans-129.3121.7156.8-91.5-83.8000110
393S22.7Very low22.9Very low107 Ų107154 Ų15475%0.74880%0.801SS**  trans-103.5136.5-174.148.70000111.4
394K22.1Very low22.9Very low181 Ų181151.5 Ų151.579%0.78780%0.795SS**  trans34.1129.4143.8-69.5-172.5171.2-164.60120.8
395S24.7Very low22.9Very low120 Ų120150.2 Ų150.284%0.83979%0.794SS**  trans-137.6124.9138.6620000109.2
396D23.8Very low22.9Very low117 Ų117150.1 Ų150.163%0.62679%0.79SS**  trans-83.3164-176.9-66-53000113
397D23Very low22.9Very low138 Ų138151.6 Ų151.674%0.73879%0.787SS**  trans60.9114.2150-61.6-26.1000121.6
398I27.8Very low23.1Very low177 Ų177149.3 Ų149.391%0.90878%0.78SS**  -147.2130.2122-63-164.8000110.3
399H23.1Very low23.1Very low141 Ų141148.3 Ų148.365%0.65378%0.777SS**  trans-71.8150.4-178.5-102.7-100000116
400Q22.1Very low23.2Very low160 Ų160151.8 Ų151.875%0.74878%0.781SS**  trans53.2116.1140-71.7173.4-2.600121.3
401M24.7Very low23.2Very low197 Ų197150.7 Ų150.797%0.9778%0.776SS**  -150.5134.1120.5-114.2172.484.800111.2
402M20.1Very low23.3Very low160 Ų160152.9 Ų152.979%0.78878%0.777SS**  trans-91.7163.6-167.1-93.1-114.9-172.900113.2
403Q23.2Very low23.3Very low163 Ų163150.9 Ų150.976%0.76278%0.779SS**  trans78.7130.5156.7-74172.125.100116.6
404K26.9Very low23.3Very low183 Ų183153.3 Ų153.380%0.79678%0.78SS**  cis-153.8137.228.9-111.8159.3-177.4178.90110.9
405N21.8Very low23.5Very low149 Ų149151 Ų15180%0.79778%0.776SS**  trans-62.8146.3171.9-66.9-32.7000113.5I407N405-I407 HydrophobicContact CB-CG1 4.47Å
406P23.9Very low23.7Very low118 Ų118153 Ų15377%0.76677%0.773SS**  trans-103.8119.4133.531.6-20.6000108.9T408P406-T408 PolarHBondContact O-N 3.38Å
407I23.6Very low23.9Very low146 Ų146150.8 Ų150.875%0.74977%0.766SS**  trans-68.8109.1177.9-63.6160.6000108.1N405N405-I407 HydrophobicContact CB-CG1 4.47Å
408T23Very low24.2Very low111 Ų111150.2 Ų150.268%0.68176%0.763SS**  trans-116.9108.1162.741.40000108.8P406 Y410P406-T408 PolarHBondContact O-N 3.38Å; T408-Y410 PolarHBondContact O-N 3.22Å
409N22.3Very low24.4Very low141 Ų141148.4 Ų148.475%0.75475%0.754SS**  trans-57.689.7176.7-83-28.6000111.4S411N409-S411 VanDerWaalsContact C-N 3.35Å; N409-S411 PolarHBondContact O-N 3.39Å
410Y22.4Very low24.8Very low222 Ų222146.9 Ų146.987%0.87175%0.751SS**  trans-88.576.7158.4-84.4-83.7000109.1T408T408-Y410 PolarHBondContact O-N 3.22Å
411S22.2Very low25.1Very low91 Ų91143.8 Ų143.864%0.63674%0.74SS**  trans-136.553.217367.10000111.5N409N409-S411 VanDerWaalsContact C-N 3.35Å; N409-S411 PolarHBondContact O-N 3.39Å
412I23.2Very low25.2Very low154 Ų154144.7 Ų144.779%0.7973%0.732SS**  trans-138.859.7154.7-48.9178.5000107.8M414I412-M414 VanDerWaalsContact C-N 3.27Å; I412-M414 HydrophobicContact CG2-CG 4.11Å; I412-M414 PolarHBondContact O-N 3.14Å
413M22.9Very low26Very low192 Ų192141.7 Ų141.795%0.94672%0.723SS**  trans-78.288.5156.3-87.1-111.7168.800106.4N415M413-N415 PolarHBondContact O-N 3.12Å; M413-N415 VanDerWaalsContact O-N 3.1Å
414M23.7Very low26.4Very low158 Ų158140 Ų14078%0.77872%0.715SS**  trans-53.6115168.5-88.3-76.1-135.200108.6I412 Q416I412-M414 VanDerWaalsContact C-N 3.27Å; I412-M414 HydrophobicContact CG2-CG 4.11Å; I412-M414 PolarHBondContact O-N 3.14Å; M414-Q416 VanDerWaalsContact C-N 3.35Å; M414-Q416 PolarHBondContact O-N 3.09Å
415N25.5Very low26.7Very low133 Ų133136.6 Ų136.671%0.71171%0.706SS**  trans-62.190.6178.3-144.4-9.2000109M413 S417M413-N415 PolarHBondContact O-N 3.12Å; M413-N415 VanDerWaalsContact O-N 3.1Å; N415-S417 PolarHBondContact O-N 3.25Å
416Q28.1Very low27.3Very low163 Ų163133.9 Ų133.976%0.76269%0.691SS**THydrogen-bonded Turntrans-66.41.5-175-84.2-178.2-20.200114.5M414 N418M414-Q416 VanDerWaalsContact C-N 3.35Å; M414-Q416 PolarHBondContact O-N 3.09Å; Q416-N418 PolarHBondContact O-N 3.19Å
417S29.3Very low27.9Very low69 Ų69131.8 Ų131.848%0.48368%0.678SS.*Hα-helixtrans-71.6-24.8177.353.40000113.7N415N415-S417 PolarHBondContact O-N 3.25Å
418N28.5Very low28.5Very low127 Ų127129.9 Ų129.968%0.67967%0.666SS**Hα-helixtrans-85.1-18.3-176.1-84.8-20.5000115.3Q416Q416-N418 PolarHBondContact O-N 3.19Å
419L31.6Very low29.2Very low138 Ų138131.3 Ų131.372%0.72367%0.667SS**Hα-helixtrans-79.3-30.1179.1-101.7110.8000113.4T423L419-T423 PolarHBondContact O-OG1 3.3Å
420N32.6Very low30.1Very low109 Ų109131.4 Ų131.458%0.58366%0.661SS**Hα-helixtrans-73.4-33.9-177.4-73.3-14000113.3R422 T423 E424N420-R422 VanDerWaalsContact C-N 3.29Å; N420-R422 PolarHBondContact O-N 3.29Å; N420-T423 PolarHBondContact O-N 2.97Å; N420-T423 PolarHBondContact O-OG1 3.21Å; N420-T423 VanDerWaalsContact O-OG1 3.06Å; N420-E424 PolarHBondContact O-N 2.99Å
421N27.5Very low30.8Very low95 Ų95125.5 Ų125.551%0.50864%0.644SS.*Hα-helixtrans-70.2-26.1179.3-76.5-7.4000113N425N421-N425 PolarHBondContact O-N 3.19Å
422R27.3Very low31.8Very low216 Ų216124.4 Ų124.482%0.81563%0.631SS**Hα-helixtrans-78.5-29-179.2-145.1175.6-169.9-178.53.1112.2N420N420-R422 VanDerWaalsContact C-N 3.29Å; N420-R422 PolarHBondContact O-N 3.29Å
423T36.1Very low32.8Very low97 Ų97124.6 Ų124.660%0.59563%0.626SS**Hα-helixtrans-80.7-35.7175.236.20000112.7L419 N420 C427L419-T423 PolarHBondContact O-OG1 3.3Å; N420-T423 PolarHBondContact O-N 2.97Å; N420-T423 PolarHBondContact O-OG1 3.21Å; N420-T423 VanDerWaalsContact O-OG1 3.06Å; T423-C427 PolarHBondContact O-N 2.68Å
424E32.9Very low33.7Very low129 Ų129118.5 Ų118.560%0.60360%0.596SS**Hα-helixtrans-63.6-47.3175.7-83.9-173.9151.700112.7N420 N426 C427 E428N420-E424 PolarHBondContact O-N 2.99Å; E424-N426 VanDerWaalsContact C-N 3.27Å; E424-N426 PolarHBondContact O-N 3.04Å; E424-C427 WeakPolarHBondContact O-CB 3.2Å; E424-C427 PolarHBondContact O-N 3.03Å; E424-C427 VanDerWaalsContact O-N 3.11Å; E424-E428 PolarHBondContact O-N 3.15Å
425N31.6Very low34.6Very low110 Ų110113.6 Ų113.659%0.58858%0.58SS**Hα-helixtrans-62.6-32-178-78.4-18000113.4N421 M429N421-N425 PolarHBondContact O-N 3.19Å; N425-M429 PolarHBondContact O-N 2.95Å
426N35.8Very low35.6Very low93 Ų93111.5 Ų111.550%0.49757%0.569SS.*Hα-helixtrans-76.5-29.8179.1-156.41.9000112E424 K430E424-N426 VanDerWaalsContact C-N 3.27Å; E424-N426 PolarHBondContact O-N 3.04Å; N426-K430 PolarHBondContact O-N 3.22Å
427C35Very low36.5Very low73 Ų73108.1 Ų108.149%0.49356%0.555SS.*Hα-helixtrans-71.1-44.9174.5-160.70000111T423 E424 M429 K430 L431T423-C427 PolarHBondContact O-N 2.68Å; E424-C427 WeakPolarHBondContact O-CB 3.2Å; E424-C427 PolarHBondContact O-N 3.03Å; E424-C427 VanDerWaalsContact O-N 3.11Å; C427-M429 VanDerWaalsContact C-N 3.35Å; C427-M429 PolarHBondContact O-N 3.04Å; C427-K430 PolarHBondContact O-N 3.33Å; C427-L431 WeakPolarHBondContact O-CB 3.37Å; C427-L431 WeakPolarHBondContact O-CG 3.36Å; C427-L431 PolarHBondContact O-N 2.92Å
428E36.8Very low37.1Very low106 Ų106107.8 Ų107.850%0.49555%0.548SS..Hα-helixtrans-62.9-40.5-179.9-165.5174.4-175.900112.1E424 K430 L431 N432E424-E428 PolarHBondContact O-N 3.15Å; E428-K430 PolarHBondContact O-N 3.23Å; E428-L431 PolarHBondContact O-N 3.29Å; E428-N432 PolarHBondContact O-N 3.27Å; E428-N432 PolarHBondContact O-ND2 3Å
429M37.1Very low38.1Very low142 Ų142103.4 Ų103.470%0.752%0.524SS*.Hα-helixtrans-67-37.9178.2-144.1179.180.200112.6N425 C427 K433N425-M429 PolarHBondContact O-N 2.95Å; C427-M429 VanDerWaalsContact C-N 3.35Å; C427-M429 PolarHBondContact O-N 3.04Å; M429-K433 PolarHBondContact O-N 3.35Å
430K41.2Very low39.1Very low143 Ų143103.9 Ų103.962%0.62252%0.52SS*.Hα-helixtrans-68.4-38.2175.1-80-179178.7178.30112.2N426 C427 E428 K433 M434N426-K430 PolarHBondContact O-N 3.22Å; C427-K430 PolarHBondContact O-N 3.33Å; E428-K430 PolarHBondContact O-N 3.23Å; K430-K433 WeakPolarHBondContact O-CB 3.34Å; K430-K433 PolarHBondContact O-N 3.13Å; K430-M434 PolarHBondContact O-N 3.25Å
431L37.8Very low39.7Very low97 Ų97102.2 Ų102.251%0.50851%0.511SS..Hα-helixtrans-68.9-40.6178.7-80.7161.7000112.7C427 E428 K433 M434 A435C427-L431 WeakPolarHBondContact O-CB 3.37Å; C427-L431 WeakPolarHBondContact O-CG 3.36Å; C427-L431 PolarHBondContact O-N 2.92Å; E428-L431 PolarHBondContact O-N 3.29Å; L431-K433 VanDerWaalsContact C-N 3.26Å; L431-K433 PolarHBondContact O-N 3.37Å; L431-M434 WeakPolarHBondContact O-CB 3.01Å; L431-M434 PolarHBondContact O-N 2.9Å; L431-M434 VanDerWaalsContact O-N 3.07Å; L431-A435 PolarHBondContact O-N 2.92Å
432N43.4Very low40.5Very low68 Ų6899 Ų9936%0.36449%0.493SS..Hα-helixtrans-61.3-36.7174.4-76.1-33.1000111.6K337 E428 M434 A435 N436K337-N432 PolarHBondContact NZ-OD1 3.26Å; E428-N432 PolarHBondContact O-N 3.27Å; E428-N432 PolarHBondContact O-ND2 3Å; N432-M434 VanDerWaalsContact C-N 3.32Å; N432-M434 PolarHBondContact O-N 3.16Å; N432-A435 PolarHBondContact O-N 3.45Å; N432-N436 PolarHBondContact O-N 2.93Å
433K44.3Very low41.7Very low158 Ų15893.1 Ų93.169%0.68748%0.476SS*.Hα-helixtrans-63.7-38.4174.4-142.6174.8-173.71780111.6M429 K430 L431 I437M429-K433 PolarHBondContact O-N 3.35Å; K430-K433 WeakPolarHBondContact O-CB 3.34Å; K430-K433 PolarHBondContact O-N 3.13Å; L431-K433 VanDerWaalsContact C-N 3.26Å; L431-K433 PolarHBondContact O-N 3.37Å; K433-I437 WeakPolarHBondContact O-CD1 3.39Å; K433-I437 VanDerWaalsContact O-CG1 3.26Å; K433-I437 WeakPolarHBondContact O-CG1 3.46Å; K433-I437 PolarHBondContact O-N 2.85Å
434M40.6Very low42.4Very low65 Ų6594.2 Ų94.232%0.3247%0.474SS..Hα-helixtrans-70.6-40.3177.1-75.1172.258.900113.3L7 I11 K430 L431 N432 N436 I437 L438L7-M434 HydrophobicContact CD2-CE 3.08Å; L7-M434 HydrophobicContact CD2-CG 4.01Å; L7-M434 HydrophobicContact CD2-SD 3.54Å; L7-M434 VanDerWaalsContact CD2-SD 3.54Å; I11-M434 HydrophobicContact CD1-CE 3.83Å; I11-M434 HydrophobicContact CD1-SD 3.79Å; K430-M434 PolarHBondContact O-N 3.25Å; L431-M434 WeakPolarHBondContact O-CB 3.01Å; L431-M434 PolarHBondContact O-N 2.9Å; L431-M434 VanDerWaalsContact O-N 3.07Å; N432-M434 VanDerWaalsContact C-N 3.32Å; N432-M434 PolarHBondContact O-N 3.16Å; M434-N436 VanDerWaalsContact C-N 3.32Å; M434-N436 PolarHBondContact O-N 3.36Å; M434-I437 PolarHBondContact O-N 3.25Å; M434-L438 PolarHBondContact O-N 3.31Å
435A43.2Very low42.9Very low55 Ų5592 Ų9246%0.45547%0.47SS..Hα-helixtrans-59.9-43.2176.700000111.4L431 N432 I437 L438 L439L431-A435 PolarHBondContact O-N 2.92Å; N432-A435 PolarHBondContact O-N 3.45Å; A435-I437 VanDerWaalsContact C-N 3.35Å; A435-I437 PolarHBondContact O-N 3.08Å; A435-L438 WeakPolarHBondContact O-CB 3.37Å; A435-L438 PolarHBondContact O-N 3.44Å; A435-L439 PolarHBondContact O-N 3.26Å
436N46.9Very low43.5Very low88 Ų8889.1 Ų89.147%0.47145%0.454SS..Hα-helixtrans-66.7-34.8178-68.4-7.7000112.8N432 M434 L438 K440N432-N436 PolarHBondContact O-N 2.93Å; M434-N436 VanDerWaalsContact C-N 3.32Å; M434-N436 PolarHBondContact O-N 3.36Å; N436-L438 VanDerWaalsContact C-N 3.35Å; N436-K440 PolarHBondContact O-N 2.77Å
437I46.6Very low44.1Very low93 Ų9391.4 Ų91.448%0.47746%0.461SS..Hα-helixtrans-66.8-40.6173.9-68164.5000110.3K433 M434 A435 K440 L441K433-I437 WeakPolarHBondContact O-CD1 3.39Å; K433-I437 VanDerWaalsContact O-CG1 3.26Å; K433-I437 WeakPolarHBondContact O-CG1 3.46Å; K433-I437 PolarHBondContact O-N 2.85Å; M434-I437 PolarHBondContact O-N 3.25Å; A435-I437 VanDerWaalsContact C-N 3.35Å; A435-I437 PolarHBondContact O-N 3.08Å; I437-K440 PolarHBondContact O-N 2.88Å; I437-L441 HydrophobicContact CG2-CD1 4.1Å; I437-L441 WeakPolarHBondContact O-CG 3.16Å; I437-L441 PolarHBondContact O-N 2.81Å; I437-L441 VanDerWaalsContact O-N 3.1Å
438L43.1Very low44.3Very low62 Ų6297.5 Ų97.533%0.32547%0.474SS..Hα-helixtrans-66.7-41.2178.8-159.968.1000111.9F4 M434 A435 N436 L441 I442F4-L438 HydrophobicContact CD2-CD1 3.64Å; F4-L438 HydrophobicContact CE2-CD1 3.23Å; F4-L438 HydrophobicContact CE2-CG 4.49Å; F4-L438 HydrophobicContact CZ-CD1 4.18Å; M434-L438 PolarHBondContact O-N 3.31Å; A435-L438 WeakPolarHBondContact O-CB 3.37Å; A435-L438 PolarHBondContact O-N 3.44Å; N436-L438 VanDerWaalsContact C-N 3.35Å; L438-L441 PolarHBondContact O-N 3.46Å; L438-I442 HydrophobicContact CG-CD1 4.3Å; L438-I442 WeakPolarHBondContact O-CG1 3.3Å; L438-I442 PolarHBondContact O-N 3.48Å
439L48.3Very low44.2Very low35 Ų3597.3 Ų97.318%0.18348%0.476CS..Hα-helixtrans-59.1-48176.2-15879000111.1L330 A435 L441 I442 E443L330-L439 HydrophobicContact CB-CD1 4.34Å; A435-L439 PolarHBondContact O-N 3.26Å; L439-L441 VanDerWaalsContact C-N 3.32Å; L439-L441 PolarHBondContact O-N 2.92Å; L439-I442 PolarHBondContact O-N 3.04Å; L439-E443 PolarHBondContact O-N 3.07Å
440K53.7Low44.2Very low147 Ų14798.8 Ų98.864%0.63948%0.475SS*.Hα-helixtrans-58.5-40.5175.2-92.5-174.3173.8-177.30113.2N436 I437 Q444N436-K440 PolarHBondContact O-N 2.77Å; I437-K440 PolarHBondContact O-N 2.88Å; K440-Q444 WeakPolarHBondContact O-CG 3.43Å; K440-Q444 PolarHBondContact O-N 2.91Å; K440-Q444 VanDerWaalsContact O-N 3.14Å
441L44.8Very low43.9Very low74 Ų7496.1 Ų96.139%0.38748%0.475SS..Hα-helixtrans-67.1-38.6179.8-77.1167.2000111.7I437 L438 L439 Q444 T445I437-L441 HydrophobicContact CG2-CD1 4.1Å; I437-L441 WeakPolarHBondContact O-CG 3.16Å; I437-L441 PolarHBondContact O-N 2.81Å; I437-L441 VanDerWaalsContact O-N 3.1Å; L438-L441 PolarHBondContact O-N 3.46Å; L439-L441 VanDerWaalsContact C-N 3.32Å; L439-L441 PolarHBondContact O-N 2.92Å; L441-Q444 PolarHBondContact O-N 2.93Å; L441-T445 PolarHBondContact O-N 2.96Å; L441-T445 PolarHBondContact O-OG1 3.16Å
442I43.8Very low43.8Very low27 Ų2797.3 Ų97.314%0.13849%0.486CS..Hα-helixtrans-68.4-43.9178.9-64.4167.2000110.5L327 L330 L438 L439 Q444 T445 L446L327-I442 HydrophobicContact CD1-CG2 3.96Å; L327-I442 HydrophobicContact CD2-CG2 3.71Å; L327-I442 HydrophobicContact CG-CG2 3.93Å; L330-I442 HydrophobicContact CD1-CD1 4.02Å; L438-I442 HydrophobicContact CG-CD1 4.3Å; L438-I442 WeakPolarHBondContact O-CG1 3.3Å; L438-I442 PolarHBondContact O-N 3.48Å; L439-I442 PolarHBondContact O-N 3.04Å; I442-Q444 VanDerWaalsContact C-N 3.31Å; I442-Q444 PolarHBondContact O-N 2.86Å; I442-T445 WeakPolarHBondContact CA-OG1 3.21Å; I442-T445 PolarHBondContact O-N 3.48Å; I442-T445 VanDerWaalsContact O-N 3.16Å; I442-T445 PolarHBondContact O-OG1 3.07Å; I442-L446 PolarHBondContact O-N 3.26Å; I442-L446 VanDerWaalsContact O-N 3.11Å
443E53.7Low43.2Very low94 Ų9498.7 Ų98.744%0.43950%0.501SS..Hα-helixtrans-57.4-42.2175.1-74.4-179.3158.900112.1L439 T445 L446 Q447L439-E443 PolarHBondContact O-N 3.07Å; E443-T445 PolarHBondContact O-N 3.43Å; E443-L446 PolarHBondContact O-N 2.81Å; E443-Q447 PolarHBondContact O-N 2.52Å
444Q49.7Very low42.4Very low119 Ų11994 Ų9456%0.55650%0.498SS*.Hα-helixtrans-63.2-38.9176.5-77.4-178.7-13.600113.1K440 L441 I442 R448K440-Q444 WeakPolarHBondContact O-CG 3.43Å; K440-Q444 PolarHBondContact O-N 2.91Å; K440-Q444 VanDerWaalsContact O-N 3.14Å; L441-Q444 PolarHBondContact O-N 2.93Å; I442-Q444 VanDerWaalsContact C-N 3.31Å; I442-Q444 PolarHBondContact O-N 2.86Å; Q444-R448 PolarHBondContact O-N 3.3Å; Q444-R448 VanDerWaalsContact O-N 3.17Å
445T44Very low41.8Very low84 Ų8497 Ų9752%0.51552%0.519SS..Hα-helixtrans-67.9-37.1176.516.20000112.8L441 I442 E443 R448 N449L441-T445 PolarHBondContact O-N 2.96Å; L441-T445 PolarHBondContact O-OG1 3.16Å; I442-T445 WeakPolarHBondContact CA-OG1 3.21Å; I442-T445 PolarHBondContact O-N 3.48Å; I442-T445 VanDerWaalsContact O-N 3.16Å; I442-T445 PolarHBondContact O-OG1 3.07Å; E443-T445 PolarHBondContact O-N 3.43Å; T445-R448 PolarHBondContact O-N 2.89Å; T445-N449 PolarHBondContact O-N 3.26Å
446L44.2Very low41.1Very low49 Ų49102.4 Ų102.426%0.25754%0.535SS..Hα-helixtrans-69.5-42.1176-82.5176.2000112.1L327 I442 E443 R448 N449 Y450L327-L446 HydrophobicContact CD1-CD1 3.21Å; L327-L446 HydrophobicContact CD1-CG 4.35Å; I442-L446 PolarHBondContact O-N 3.26Å; I442-L446 VanDerWaalsContact O-N 3.11Å; E443-L446 PolarHBondContact O-N 2.81Å; L446-R448 VanDerWaalsContact C-N 3.27Å; L446-R448 PolarHBondContact O-N 3.28Å; L446-N449 PolarHBondContact O-N 3.19Å; L446-N449 VanDerWaalsContact O-N 3.14Å; L446-Y450 WeakPolarHBondContact O-CD2 3.38Å; L446-Y450 PolarHBondContact O-N 2.86Å
447Q47.3Very low40.1Very low141 Ų141106.8 Ų106.866%0.65955%0.553SS**Hα-helixtrans-60.3-37.9176.1-77.7-171.4-18.800112E443 N449 Y450 S451E443-Q447 PolarHBondContact O-N 2.52Å; Q447-N449 VanDerWaalsContact C-N 3.32Å; Q447-N449 PolarHBondContact O-N 3.25Å; Q447-Y450 PolarHBondContact O-N 3.09Å; Q447-S451 WeakPolarHBondContact O-CB 3.43Å; Q447-S451 PolarHBondContact O-N 2.77Å; Q447-S451 PolarHBondContact O-OG 3.4Å
448R40.2Very low39.1Very low200 Ų200109.3 Ų109.376%0.75557%0.567SS**Hα-helixtrans-62-36.6175.3-91.2-175.5174.5-177.9-1.9113.5Q444 T445 L446Q444-R448 PolarHBondContact O-N 3.3Å; Q444-R448 VanDerWaalsContact O-N 3.17Å; T445-R448 PolarHBondContact O-N 2.89Å; L446-R448 VanDerWaalsContact C-N 3.27Å; L446-R448 PolarHBondContact O-N 3.28Å
449N35.2Very low38.2Very low103 Ų103111.8 Ų111.855%0.55159%0.59SS**Hα-helixtrans-75.3-28179.3-77-3.1000113.1T445 L446 Q447 T452T445-N449 PolarHBondContact O-N 3.26Å; L446-N449 PolarHBondContact O-N 3.19Å; L446-N449 VanDerWaalsContact O-N 3.14Å; Q447-N449 VanDerWaalsContact C-N 3.32Å; Q447-N449 PolarHBondContact O-N 3.25Å; N449-T452 PolarHBondContact O-OG1 2.97Å
450Y36.3Very low37.1Very low173 Ų173115.2 Ų115.268%0.67862%0.617SS**Hα-helixtrans-80.3-31173.7-79.3-74.8000113L446 Q447 T452 S453L446-Y450 WeakPolarHBondContact O-CD2 3.38Å; L446-Y450 PolarHBondContact O-N 2.86Å; Q447-Y450 PolarHBondContact O-N 3.09Å; Y450-T452 PolarHBondContact O-N 2.89Å; Y450-S453 PolarHBondContact O-N 3.32Å; Y450-S453 PolarHBondContact O-OG 3.18Å
451S35.6Very low35.7Very low87 Ų87115.8 Ų115.861%0.60863%0.627SS**Hα-helixtrans-64.6-22.6-179.1-52.90000113.6Q447 S453Q447-S451 WeakPolarHBondContact O-CB 3.43Å; Q447-S451 PolarHBondContact O-N 2.77Å; Q447-S451 PolarHBondContact O-OG 3.4Å; S451-S453 VanDerWaalsContact C-N 3.28Å; S451-S453 PolarHBondContact O-N 3.46Å
452T34.5Very low34.8Very low121 Ų121120 Ų12074%0.74265%0.65SS**THydrogen-bonded Turntrans-85.15.7178.543.80000114.2N449 Y450N449-T452 PolarHBondContact O-OG1 2.97Å; Y450-T452 PolarHBondContact O-N 2.89Å
453S31.3Very low33.9Very low97 Ų97126.1 Ų126.168%0.67868%0.683SS**THydrogen-bonded Turntrans-108.12.218064.40000115.3Y450 S451Y450-S453 PolarHBondContact O-N 3.32Å; Y450-S453 PolarHBondContact O-OG 3.18Å; S451-S453 VanDerWaalsContact C-N 3.28Å; S451-S453 PolarHBondContact O-N 3.46Å
454G28.5Very low32.4Very low61 Ų61132.2 Ų132.263%0.62970%0.703SS**  trans-126.277.6-179.300000112.9
455V27.2Very low31.3Very low126 Ų126133.5 Ų133.576%0.76471%0.714SS**  trans-144.6103.6165-174.10000110.5
456H27.6Very low30.3Very low170 Ų170135 Ų13579%0.78773%0.728SS**  trans67.294.4150.4-71.5-63.2000121.4N458H456-N458 PolarHBondContact O-N 3.34Å
457E26.7Very low29.4Very low179 Ų179140.5 Ų140.584%0.83676%0.756SS**  -42.4122.2126.5-66.3174.415300110.6
458N25.1Very low28.4Very low146 Ų146142.1 Ų142.178%0.78176%0.764SS**  trans177.3132.7132.3-94-23.9000112.3H456H456-N458 PolarHBondContact O-N 3.34Å
459S24.5Very low27.6Very low115 Ų115140.5 Ų140.580%0.80477%0.769SS**  trans65.8134.6162.871.70000116.2
460S25.4Very low27Very low107 Ų107143.8 Ų143.875%0.74879%0.785SS**  cis-168.6146.16.338.80000106.5N462S460-N462 PolarHBondContact O-N 3.28Å
461N24.8Very low26.5Very low158 Ų158144.4 Ų144.485%0.84579%0.792SS**  trans-30.6125.1166.3-76.7-24.7000113.2
462N26.3Very low25.8Very low163 Ų163146.2 Ų146.287%0.87280%0.801SS**  trans-152.7134.6141.1-98.9-26.7000111.3S460S460-N462 PolarHBondContact O-N 3.28Å
463N25.1Very low25.4Very low156 Ų156144.8 Ų144.883%0.83480%0.802SS**  trans-55.3143-165-88.2-35.3000115N465N463-N465 PolarHBondContact O-N 2.97Å
464Y21.7Very low25Very low221 Ų221145.4 Ų145.487%0.86781%0.806SS**  trans-41.9120.2155.3-78.9-98.9000111.4
465N25.1Very low24.7Very low147 Ų147149.7 Ų149.779%0.78681%0.813SS**  trans-137.3123.9145.6-94.9-23.1000108.5N463 I467N463-N465 PolarHBondContact O-N 2.97Å; N465-I467 PolarHBondContact O-N 3.5Å; N465-I467 VanDerWaalsContact O-N 3.15Å
466S23.7Very low24.5Very low116 Ų116148.5 Ų148.581%0.81181%0.81SS**  trans-40.1106.8173.1440000112.9E468S466-E468 PolarHBondContact O-N 2.98Å
467I26Very low24.3Very low163 Ų163150.9 Ų150.984%0.83681%0.814SS**  trans-88.2103.8162.3-62.8177.4000106.8N465 L469N465-I467 PolarHBondContact O-N 3.5Å; N465-I467 VanDerWaalsContact O-N 3.15Å; I467-L469 PolarHBondContact O-N 3.38Å
468E25Very low24.2Very low176 Ų176147 Ų14782%0.82281%0.806SS**  trans-38.5124167.2-121.9171.4161.400111.5S466 L470S466-E468 PolarHBondContact O-N 2.98Å; E468-L470 PolarHBondContact O-N 3.32Å
469L23.6Very low24Very low165 Ų165148 Ų14886%0.86481%0.811SS**  trans-60.299.9169.6-8797000109.3I467 K471I467-L469 PolarHBondContact O-N 3.38Å; L469-K471 PolarHBondContact O-N 2.74Å
470L23.6Very low24.1Very low172 Ų172149 Ų14990%0.90181%0.808SS**  trans-60.8103.8162.2-80160.8000108.4E468E468-L470 PolarHBondContact O-N 3.32Å
471K24.7Very low23.9Very low187 Ų187149.7 Ų149.781%0.81381%0.812SS**  trans-61.8144.4173.5-76.4176.9178.5172.40109.9L469 A473L469-K471 PolarHBondContact O-N 2.74Å; K471-A473 PolarHBondContact O-N 3.09Å
472P22.6Very low23.8Very low124 Ų124146.5 Ų146.581%0.80580%0.802SS**  trans-72.7123.6-171-4.221.5000110S474P472-S474 PolarHBondContact O-N 2.88Å; P472-S474 VanDerWaalsContact O-N 3.15Å
473A24.5Very low23.6Very low92 Ų92147.6 Ų147.676%0.7680%0.802SS**  trans-64.1112.8168.600000109K471 I475K471-A473 PolarHBondContact O-N 3.09Å; A473-I475 PolarHBondContact O-N 2.85Å
474S23.1Very low23.5Very low109 Ų109150.7 Ų150.776%0.76280%0.804SS**  trans-60.4110171.346.60000109.9P472 S476P472-S474 PolarHBondContact O-N 2.88Å; P472-S474 VanDerWaalsContact O-N 3.15Å; S474-S476 PolarHBondContact O-N 3.47Å; S474-S476 VanDerWaalsContact O-N 3.1Å
475I23.4Very low23.5Very low152 Ų152144.4 Ų144.478%0.77980%0.797SS**  trans-75.794.9167-61.7172000106.5A473 Y477A473-I475 PolarHBondContact O-N 2.85Å; I475-Y477 PolarHBondContact O-N 3.38Å
476S23Very low23.3Very low100 Ų100147.5 Ų147.570%0.69980%0.799SS**  trans-72.7115.6172.651.40000109.5S474 S478S474-S476 PolarHBondContact O-N 3.47Å; S474-S476 VanDerWaalsContact O-N 3.1Å; S476-S478 PolarHBondContact O-N 2.78Å; S476-S478 VanDerWaalsContact O-N 3.08Å
477Y22.8Very low23.3Very low220 Ų220147.3 Ų147.386%0.86380%0.795SS**  trans-63.6102.2165.9-76.5-89.2000109.3I475 L479I475-Y477 PolarHBondContact O-N 3.38Å; Y477-L479 PolarHBondContact O-N 2.82Å
478S24.2Very low23.1Very low97 Ų97148.2 Ų148.268%0.67880%0.796SS**  trans-80.899.5163.546.40000108.6S476 N480S476-S478 PolarHBondContact O-N 2.78Å; S476-S478 VanDerWaalsContact O-N 3.08Å; S478-N480 PolarHBondContact O-N 2.76Å
479L22Very low23Very low168 Ų168146.1 Ų146.188%0.8880%0.795SS**  trans-6577.6158.7-89.4140.7000108.4Y477Y477-L479 PolarHBondContact O-N 2.82Å
480N25.5Very low22.9Very low137 Ų137144.1 Ų144.173%0.73379%0.79SS**  trans-95.698.6163.7-85.8-2.9000108S478 S482S478-N480 PolarHBondContact O-N 2.76Å; N480-S482 PolarHBondContact O-N 3.08Å
481S21.7Very low22.7Very low120 Ų120142.3 Ų142.384%0.83979%0.786SS**  trans-6080.416056.70000109.5Q483S481-Q483 PolarHBondContact O-N 3.06Å
482S22.8Very low22.7Very low91 Ų91138.8 Ų138.864%0.63679%0.785SS**  trans-86107.1165.954.50000108.1N480 Y484N480-S482 PolarHBondContact O-N 3.08Å; S482-Y484 PolarHBondContact O-N 2.82Å
483Q21.7Very low22.5Very low187 Ų187144.1 Ų144.187%0.87479%0.789SS**  trans-32.9113.3166.4-68155.8-3900111.4S481 A485S481-Q483 PolarHBondContact O-N 3.06Å; Q483-A485 VanDerWaalsContact C-N 3.33Å; Q483-A485 PolarHBondContact O-N 3.24Å
484Y23.9Very low22.6Very low221 Ų221149.1 Ų149.187%0.86779%0.793SS**  trans-71.699.3159.9-83.6-83.4000107.1S482 Y486S482-Y484 PolarHBondContact O-N 2.82Å; Y484-Y486 PolarHBondContact O-N 3.2Å
485A21.2Very low22.4Very low88 Ų88154.8 Ų154.873%0.72780%0.798SS**PPolyproline II helixtrans-56.1123.3171.400000109.3Q483Q483-A485 VanDerWaalsContact C-N 3.33Å; Q483-A485 PolarHBondContact O-N 3.24Å
486Y20.1Very low22.5Very low213 Ų213156.4 Ų156.484%0.83580%0.802SS**PPolyproline II helixtrans-59129.1163.5-82.3-94.2000107.9Y484 E488Y484-Y486 PolarHBondContact O-N 3.2Å; Y486-E488 PolarHBondContact O-N 2.94Å; Y486-E488 VanDerWaalsContact O-N 3.1Å
487P25.1Very low22.4Very low111 Ų111158.6 Ų158.672%0.72181%0.806SS**PPolyproline II helixtrans-64.5116.6169.726-29.8000107.8V489P487-V489 PolarHBondContact O-N 3.16Å
488E20.2Very low22.4Very low182 Ų182156.4 Ų156.485%0.8581%0.809SS**  trans-53.199.4166.4-71.9178.9147.100108.9Y486 T490Y486-E488 PolarHBondContact O-N 2.94Å; Y486-E488 VanDerWaalsContact O-N 3.1Å; E488-T490 PolarHBondContact O-N 3.34Å
489V22.9Very low22.4Very low132 Ų132157.6 Ų157.680%0.881%0.812SS**  trans-80100.5162.81790000106.2P487 T491P487-V489 PolarHBondContact O-N 3.16Å; V489-T491 PolarHBondContact O-N 3.43Å
490T21.9Very low22.3Very low124 Ų124154.7 Ų154.776%0.76181%0.805SS**  trans-48119.9174.436.70000111.3E488 S492E488-T490 PolarHBondContact O-N 3.34Å; T490-S492 PolarHBondContact O-N 3.28Å
491T20Very low22.4Very low134 Ų134156.4 Ų156.482%0.82281%0.813SS**  trans-64.896.7169.447.60000110V489V489-T491 PolarHBondContact O-N 3.43Å
492S23.3Very low22.5Very low113 Ų113158.1 Ų158.179%0.7981%0.813SS**  trans-91.397.8160.1-174.90000108.9T490 K494T490-S492 PolarHBondContact O-N 3.28Å; S492-K494 PolarHBondContact O-N 2.94Å
493R20Very low22.3Very low235 Ų235162.1 Ų162.189%0.88782%0.821SS**  trans-65.1115.9169.5-74.6175.4173.9172.1-1.5109.3
494K25.9Very low22.5Very low197 Ų197164.2 Ų164.286%0.85782%0.821SS**  trans-116.1106147.7-90.7-172.8174.6-176.60108.9S492S492-K494 PolarHBondContact O-N 2.94Å
495R19.4Very low22.4Very low229 Ų229162.8 Ų162.886%0.86482%0.816SS**  trans-64.3125.2162.9-90.4175164.2170-5.9108
496E24.9Very low22.3Very low186 Ų186167.3 Ų167.387%0.86981%0.814SS**  trans-131.6126.5147.8-76.9-173.8171.300108.6
497N21.8Very low22.5Very low146 Ų146163 Ų16378%0.78180%0.802SS**  trans-73.5132.5-176.7-69.5-35.1000109.9
498L22.7Very low22.7Very low174 Ų174164.5 Ų164.591%0.91180%0.803SS**  trans-122.3115.5155.1-99.9108000109.9
499T24.4Very low22.8Very low122 Ų122164 Ų16475%0.74880%0.798SS**  trans-73.1142.8178.535.50000112.6
500S19.6Very low22.9Very low106 Ų106162.8 Ų162.874%0.74180%0.796SS**  trans-30.1134.516253.30000117
501I27.1Very low24.3Very low173 Ų173161.9 Ų161.989%0.88779%0.792SS**  trans-138.6135.6148.9-63.4-175.6000109.6
502N23.3Very low24.6Very low156 Ų156162.6 Ų162.683%0.83479%0.79SS**  trans-73.7156.4-163.9-76.1-43000116.9
503E19.8Very low24.7Very low175 Ų175164 Ų16482%0.81879%0.787SS**  trans-64.7146.5161.6-57.9174143.200114.1
504R25Very low24.9Very low232 Ų232159.5 Ų159.588%0.87578%0.781SS**  trans173.3117.1135.8-98.3174.6-148.31807.2109.5
505Y20.8Very low25.1Very low191 Ų191155.9 Ų155.975%0.74977%0.771SS**  63.6134.384.4-88.9-105.3000114.6
506W21Very low25.3Very low183 Ų183151.4 Ų151.469%0.69376%0.764SS**  cis-178161-9.5-120.975.1000105.6
507E23.1Very low25.5Very low123 Ų123150 Ų15058%0.57576%0.762SS**  trans72.3121.4145.5-113.7163.2-160.700124.9
508N29.2Very low25.6Very low142 Ų142150.8 Ų150.876%0.75977%0.767SS**  157.8106.9118.3-80.5-33.7000110.6
509K22.6Very low25.8Very low171 Ų171147.8 Ų147.874%0.74376%0.76SS**  85.2110.668.1-97.4-173.2-178.7169.80117.4
510S25.8Very low25.8Very low106 Ų106151.2 Ų151.274%0.74177%0.768SS**  trans70.6169.8136.652.60000121.2
511P50.2Low26.1Very low106 Ų106152.2 Ų152.269%0.68877%0.769SS**  -133.8-176.9-54.337.8-20.9000112.3
512L27.1Very low25.8Very low149 Ų149148.5 Ų148.578%0.7876%0.759SS**  trans152.9126.4139.3-77.7155.5000114.5
513I26Very low25.8Very low142 Ų142150.1 Ų150.173%0.72876%0.759SS**  trans57.5112.8130.8-58.6179.4000119
514N23.8Very low26Very low140 Ų140149.8 Ų149.875%0.74976%0.757SS**  88.1143.579.4-139.840.8000114.8
515D29.6Very low25.8Very low121 Ų121148.8 Ų148.865%0.64776%0.755SS**  trans96.4105.6163.6-58.2-27.1000120.9
516N24.2Very low26.2Very low136 Ų136149.8 Ų149.873%0.72776%0.763SS**  29.5115.8122.5-64.3-24.6000118.5
517N28.2Very low26.3Very low155 Ų155148.4 Ų148.483%0.82977%0.769SS**  174.2142.5106-91.5-35.4000112.7
518N24.1Very low26.4Very low164 Ų164145.4 Ų145.488%0.87777%0.772SS**  trans-55.4128.9169.2-68-41.5000112.1
519S26.2Very low26.2Very low111 Ų111145.7 Ų145.778%0.77677%0.771SS**  trans-158.8127.6143.953.30000110.8
520Q24.5Very low26.2Very low194 Ų194148.2 Ų148.291%0.90778%0.778SS**  trans-65.8130.3170.1-64.2165.5-59.300109.4
521T26.7Very low26.2Very low126 Ų126151 Ų15177%0.77378%0.779SS**  trans-161.4104.9147.626.20000110.6
522S21.2Very low24.9Very low96 Ų96150 Ų15067%0.67178%0.775SS**  trans25.7125.7130.759.40000120.8
523K23.9Very low24.8Very low189 Ų189148.8 Ų148.882%0.82277%0.773SS**  trans87.2120.1134.3-71.5177179.7-178.40120
524Q22.6Very low24.8Very low169 Ų169151.3 Ų151.379%0.7978%0.775SS**  trans88.2103.8136.8-97.6169.9-45.700120
525Y21.7Very low24.8Very low210 Ų210153.3 Ų153.382%0.82478%0.777SS**  trans43.6106.1131.2-85.1-92.8000117.9
526K28.4Very low24.6Very low213 Ų213152.2 Ų152.293%0.92678%0.775SS**  trans-137.4130.5140.6-82.4-166.3176.6178.20110.9
527D24.1Very low24.6Very low153 Ų153150.9 Ų150.982%0.81877%0.774SS**  trans-58152.2179.6-66.2-58.8000114.4
528G24.4Very low24.5Very low61 Ų61152.4 Ų152.463%0.62977%0.773SS**  trans88.6101143.500000115.5
529I25.8Very low24.6Very low147 Ų147152.4 Ų152.475%0.75477%0.768SS**  -171.5107.1113.5-84.4145.9000106.6H531I529-H531 PolarHBondContact O-N 2.92Å
530Y22.6Very low24.9Very low224 Ų224150.9 Ų150.988%0.87876%0.762SS**  trans-64.695.8169.2-85.5-100.6000109.3
531H25Very low25.8Very low164 Ų164144 Ų14476%0.75973%0.733SS**  trans-101.287.8155.6-88.2-55.2000108.9I529 T533I529-H531 PolarHBondContact O-N 2.92Å; H531-T533 PolarHBondContact O-N 3.18Å
532S23.6Very low26.4Very low87 Ų87141.7 Ų141.761%0.60872%0.716SS**  trans-62.966.8164.551.80000110.9Y534S532-Y534 PolarHBondContact O-N 3.21Å; S532-Y534 VanDerWaalsContact O-N 3.09Å
533T24.9Very low27.2Very low122 Ų122143 Ų14375%0.74871%0.706SS**  trans-79.481.6150.426.40000106.1H531 K535H531-T533 PolarHBondContact O-N 3.18Å; T533-K535 PolarHBondContact O-N 3.29Å
534Y25.2Very low28.1Very low196 Ų196139.3 Ų139.377%0.76969%0.692SS**  trans-60.473.5158.3-78.4-83.3000107.9S532 T536S532-Y534 PolarHBondContact O-N 3.21Å; S532-Y534 VanDerWaalsContact O-N 3.09Å; Y534-T536 HydrophobicContact CD1-CG2 4.37Å; Y534-T536 PolarHBondContact O-N 3.29Å
535K23.9Very low29.7Very low181 Ų181132 Ų13279%0.78766%0.659SS**  trans-68.583.1140.8-75.1-177.5179.1177.30103.3T533 P537T533-K535 PolarHBondContact O-N 3.29Å; K535-P537 VanDerWaalsContact C-N 3.3Å; K535-P537 WeakPolarHBondContact O-CD 3.2Å
536T24.5Very low31.3Very low98 Ų98122 Ų12260%0.60162%0.62SS**  trans-53.9107.5159.336.50000104.4Y534 F538Y534-T536 HydrophobicContact CD1-CG2 4.37Å; Y534-T536 PolarHBondContact O-N 3.29Å; T536-F538 PolarHBondContact O-N 3.23Å; T536-F538 VanDerWaalsContact O-N 3.12Å
537P25Very low32.3Very low109 Ų109112.5 Ų112.571%0.70858%0.58SS**  trans-60.3126170.1-7.124.7000102.9K535 Q539K535-P537 VanDerWaalsContact C-N 3.3Å; K535-P537 WeakPolarHBondContact O-CD 3.2Å; P537-Q539 PolarHBondContact O-N 3.33Å
538F26Very low33.9Very low186 Ų186109.9 Ų109.982%0.81656%0.564SS**  trans-52.696.8170.6-78.4-94.9000106.3T536 A540T536-F538 PolarHBondContact O-N 3.23Å; T536-F538 VanDerWaalsContact O-N 3.12Å; F538-A540 PolarHBondContact O-N 3.21Å
539Q27.3Very low35.6Very low165 Ų165107.7 Ų107.777%0.77154%0.538SS*.  trans-58.5128.9169.8-79.2-178.6-34.500105P537 T541P537-Q539 PolarHBondContact O-N 3.33Å; Q539-T541 VanDerWaalsContact C-N 3.29Å; Q539-T541 WeakPolarHBondContact O-CA 3.49Å; Q539-T541 WeakPolarHBondContact O-CG2 3.15Å; Q539-T541 PolarHBondContact O-N 3Å
540A31.2Very low37.2Very low78 Ų78104.2 Ų104.265%0.64552%0.521SS*.  trans-31.895.8176.100000109.2F538 E544F538-A540 PolarHBondContact O-N 3.21Å; A540-E544 WeakPolarHBondContact CA-OE2 3.4Å; A540-E544 VanDerWaalsContact CB-OE2 3.3Å; A540-E544 WeakPolarHBondContact CB-OE2 3.31Å
541T43Very low38.9Very low49 Ų4993.5 Ų93.530%0.30148%0.479SS..  trans-79.8157.5-172.353.50000106.2Q539 W543 E544Q539-T541 VanDerWaalsContact C-N 3.29Å; Q539-T541 WeakPolarHBondContact O-CA 3.49Å; Q539-T541 WeakPolarHBondContact O-CG2 3.15Å; Q539-T541 PolarHBondContact O-N 3Å; T541-W543 PolarHBondContact O-N 3.05Å; T541-E544 PolarHBondContact O-N 3.17Å
542D39.9Very low41Very low78 Ų7885.7 Ų85.742%0.41744%0.443SS..Hα-helixtrans-47.6-12.5174.2-46.3-36.8000114.4S546D542-S546 PolarHBondContact O-OG 2.7Å; D542-S546 VanDerWaalsContact O-OG 3.13Å
543W39.2Very low43.3Very low123 Ų12381.8 Ų81.847%0.46642%0.415SS..Hα-helixtrans-83.8-31.9178.9-47.7-16000113.3T541 D545 S546 A547 P840T541-W543 PolarHBondContact O-N 3.05Å; W543-D545 VanDerWaalsContact C-N 3.28Å; W543-D545 PolarHBondContact O-N 3.38Å; W543-S546 PolarHBondContact O-N 3.08Å; W543-A547 PolarHBondContact O-N 3.48Å; W543-P840 HydrophobicContact CG-CB 4.44Å
544E42.6Very low45.7Very low112 Ų11276.3 Ų76.352%0.52338%0.381SS..Hα-helixtrans-61.4-42.3175.1-172.6171.3-172.800110.1A540 T541 S546 A547 M548A540-E544 WeakPolarHBondContact CA-OE2 3.4Å; A540-E544 VanDerWaalsContact CB-OE2 3.3Å; A540-E544 WeakPolarHBondContact CB-OE2 3.31Å; T541-E544 PolarHBondContact O-N 3.17Å; E544-S546 PolarHBondContact O-N 2.56Å; E544-A547 VanDerWaalsContact O-CB 3.3Å; E544-A547 WeakPolarHBondContact O-CB 3.42Å; E544-A547 PolarHBondContact O-N 2.97Å; E544-A547 VanDerWaalsContact O-N 3.14Å; E544-M548 WeakPolarHBondContact O-CG 3.27Å; E544-M548 PolarHBondContact O-N 2.62Å
545D56.3Low48.3Very low17 Ų1767 Ų679%0.09134%0.344CS..Hα-helixtrans-58.7-47.1173-65.3-25000112.4W543 A547 M548 H549 R793 Y795W543-D545 VanDerWaalsContact C-N 3.28Å; W543-D545 PolarHBondContact O-N 3.38Å; D545-A547 PolarHBondContact O-N 2.84Å; D545-M548 WeakPolarHBondContact O-CB 3.37Å; D545-M548 PolarHBondContact O-N 2.79Å; D545-M548 VanDerWaalsContact O-N 3.13Å; D545-H549 PolarHBondContact O-CD2 3.36Å; D545-H549 PolarHBondContact O-N 2.93Å; D545-R793 IonicContact OD1-CZ 3.69Å; D545-R793 IonicContact OD1-NH1 3.56Å; D545-R793 PolarHBondContact OD1-NH1 3.47Å; D545-R793 IonicContact OD2-CZ 2.57Å; D545-R793 VanDerWaalsContact OD2-CZ 3.31Å; D545-R793 IonicContact OD2-NH1 3.42Å; D545-R793 PolarHBondContact OD2-NH1 3.23Å; D545-R793 IonicContact OD2-NH2 2.86Å; D545-Y795 HydrophobicContact CB-CE1 4.06Å; D545-Y795 WeakPolarHBondContact CB-OH 2.87Å
546S55.6Low51.3Low0 Ų058.4 Ų58.40%031%0.307CS..Hα-helixtrans-60.9-35.1178.1-58.90000111.1D542 W543 E544 H549 N550 G551 A552D542-S546 PolarHBondContact O-OG 2.7Å; D542-S546 VanDerWaalsContact O-OG 3.13Å; W543-S546 PolarHBondContact O-N 3.08Å; E544-S546 PolarHBondContact O-N 2.56Å; S546-H549 CarbonylContact O-C 3.57Å; S546-H549 PolarHBondContact O-N 2.94Å; S546-N550 PolarHBondContact O-N 3.02Å; S546-G551 WeakPolarHBondContact O-CA 3.45Å; S546-G551 PolarHBondContact O-N 3.26Å; S546-A552 VanDerWaalsContact CB-O 3.3Å; S546-A552 WeakPolarHBondContact CB-O 3.44Å; S546-A552 PolarHBondContact OG-O 2.88Å
547A48.6Very low54.4Low12 Ų1254.4 Ų54.410%0.09928%0.283CS..Hα-helixtrans-67.2-39.9175.500000112.5W543 E544 D545 H549 N550 A838W543-A547 PolarHBondContact O-N 3.48Å; E544-A547 VanDerWaalsContact O-CB 3.3Å; E544-A547 WeakPolarHBondContact O-CB 3.42Å; E544-A547 PolarHBondContact O-N 2.97Å; E544-A547 VanDerWaalsContact O-N 3.14Å; D545-A547 PolarHBondContact O-N 2.84Å; A547-H549 PolarHBondContact O-N 3.25Å; A547-N550 PolarHBondContact O-N 2.93Å; A547-N550 VanDerWaalsContact O-N 3.16Å; A547-A838 HydrophobicContact CB-CB 3.8Å; A547-A838 WeakPolarHBondContact CB-O 3.19Å
548M56.7Low57.4Low98 Ų9849.3 Ų49.348%0.48325%0.25SC..Hα-helixtrans-58.2-28.8174.2-66.517972.400112.1E544 D545 W630E544-M548 WeakPolarHBondContact O-CG 3.27Å; E544-M548 PolarHBondContact O-N 2.62Å; D545-M548 WeakPolarHBondContact O-CB 3.37Å; D545-M548 PolarHBondContact O-N 2.79Å; D545-M548 VanDerWaalsContact O-N 3.13Å; M548-W630 HydrophobicContact CE-CH2 4.14Å; M548-W630 HydrophobicContact SD-CH2 3.99Å
549H61.7Low60.3Low15 Ų1545.2 Ų45.27%0.06923%0.232CC..THydrogen-bonded Turntrans-105.631178.8-54.5-58.6000113.9D545 S546 A547 G551 A552 E628 Y795D545-H549 PolarHBondContact O-CD2 3.36Å; D545-H549 PolarHBondContact O-N 2.93Å; S546-H549 CarbonylContact O-C 3.57Å; S546-H549 PolarHBondContact O-N 2.94Å; A547-H549 PolarHBondContact O-N 3.25Å; H549-G551 VanDerWaalsContact C-N 3.31Å; H549-G551 PolarHBondContact O-N 3.13Å; H549-A552 HydrophobicContact CB-CB 3.54Å; H549-A552 WeakPolarHBondContact O-CB 3.09Å; H549-A552 PolarHBondContact O-N 3.19Å; H549-A552 VanDerWaalsContact O-N 3.15Å; H549-E628 VanDerWaalsContact CE1-CD 3.41Å; H549-E628 IonicContact CE1-OE1 3.73Å; H549-E628 PolarHBondContact CE1-OE1 3.2Å; H549-E628 IonicContact CE1-OE2 2.72Å; H549-E628 PolarHBondContact CE1-OE2 3.45Å; H549-E628 IonicContact ND1-OE1 2.93Å; H549-E628 IonicContact NE2-OE1 3.38Å; H549-E628 IonicContact NE2-OE2 2.6Å; H549-E628 PolarHBondContact NE2-OE2 2.81Å; H549-Y795 AromaticContact CD2-CD1 3.86Å; H549-Y795 AromaticContact CD2-CD2 3.89Å; H549-Y795 AromaticContact CD2-CE1 3.67Å; H549-Y795 AromaticContact CD2-CE2 3.7Å; H549-Y795 AromaticContact CD2-CG 3.98Å; H549-Y795 AromaticContact CD2-CZ 3.59Å; H549-Y795 AromaticContact NE2-CE2 3.61Å; H549-Y795 AromaticContact NE2-CZ 3.71Å
550N57.7Low63.2Low74 Ų7438 Ų3840%0.39620%0.2SC..THydrogen-bonded Turntrans5933.9174.6-71.7-48.8000115.1S546 A547 Y856 Q859S546-N550 PolarHBondContact O-N 3.02Å; A547-N550 PolarHBondContact O-N 2.93Å; A547-N550 VanDerWaalsContact O-N 3.16Å; N550-Y856 PolarHBondContact O-OH 3.02Å; N550-Y856 VanDerWaalsContact O-OH 3.05Å; N550-Q859 PolarHBondContact OD1-OE1 2.71Å
551G58.6Low65.8Low0 Ų037 Ų370%018%0.181CC..THydrogen-bonded Turntrans86.918.3-17800000113.5S546 H549 L801S546-G551 WeakPolarHBondContact O-CA 3.45Å; S546-G551 PolarHBondContact O-N 3.26Å; H549-G551 VanDerWaalsContact C-N 3.31Å; H549-G551 PolarHBondContact O-N 3.13Å; G551-L801 WeakPolarHBondContact O-CD1 3.21Å
552A69.6Low67.7Low0 Ų036 Ų360%018%0.177CC..  trans-58.5144172.200000110.6S546 H549 L554 Y795 I797S546-A552 VanDerWaalsContact CB-O 3.3Å; S546-A552 WeakPolarHBondContact CB-O 3.44Å; S546-A552 PolarHBondContact OG-O 2.88Å; H549-A552 HydrophobicContact CB-CB 3.54Å; H549-A552 WeakPolarHBondContact O-CB 3.09Å; H549-A552 PolarHBondContact O-N 3.19Å; H549-A552 VanDerWaalsContact O-N 3.15Å; A552-L554 PolarHBondContact O-N 3.42Å; A552-Y795 HydrophobicContact CB-CD1 4.39Å; A552-Y795 HydrophobicContact CB-CG 4.45Å; A552-I797 HydrophobicContact CB-CG1 3.75Å
553I71.3Confident69.7Low4 Ų433.3 Ų33.32%0.02117%0.168CC..EExtended strand (participates in β ladder)trans-82.7116176.3-63.5158.9000107.7M555 H611 L613 Y622 Y795 V796 P798 P841I553-M555 PolarHBondContact O-N 3.39Å; I553-H611 WeakPolarHBondContact CG2-CD2 3.35Å; I553-L613 HydrophobicContact CD1-CD1 4.28Å; I553-Y622 HydrophobicContact CD1-CE1 4.16Å; I553-Y795 CarbonylContact O-C 3.41Å; I553-Y795 WeakPolarHBondContact O-CA 3.47Å; I553-V796 HydrophobicContact CB-CG2 3.86Å; I553-V796 HydrophobicContact CD1-CG2 4.39Å; I553-V796 HydrophobicContact CG2-CG2 4.4Å; I553-V796 PolarHBondContact N-O 2.71Å; I553-V796 PolarHBondContact O-N 3.17Å; I553-P798 HydrophobicContact CD1-CG 4.06Å; I553-P841 HydrophobicContact CB-CB 4.22Å; I553-P841 HydrophobicContact CG1-CB 4.1Å; I553-P841 WeakPolarHBondContact CG1-O 3.26Å; I553-P841 HydrophobicContact CG2-CB 4.25Å
554L77Confident71.7Confident7 Ų728.3 Ų28.34%0.03715%0.15CC..EExtended strand (participates in β ladder)trans-60.1111.5163.9-179.563.6000107.5A552 F556 Y609 H611 R793 Y795A552-L554 PolarHBondContact O-N 3.42Å; L554-F556 WeakPolarHBondContact CD1-O 3.43Å; L554-Y609 HydrophobicContact CB-CE1 4.47Å; L554-Y609 HydrophobicContact CD2-CD1 3.96Å; L554-Y609 HydrophobicContact CD2-CE1 4.16Å; L554-Y609 HydrophobicContact CG-CD1 4.02Å; L554-Y609 HydrophobicContact CG-CE1 4.02Å; L554-Y609 WeakPolarHBondContact O-CE1 3.44Å; L554-H611 WeakPolarHBondContact O-CB 3.26Å; L554-H611 PolarHBondContact O-CD2 3.33Å; L554-R793 HydrophobicContact CD1-CB 4.11Å; L554-Y795 HydrophobicContact CB-CD1 3.87Å; L554-Y795 HydrophobicContact CB-CE1 3.8Å; L554-Y795 HydrophobicContact CD1-CD1 3.95Å; L554-Y795 HydrophobicContact CD1-CE1 3.6Å; L554-Y795 HydrophobicContact CD1-CE2 4.27Å; L554-Y795 HydrophobicContact CD1-CG 4.42Å; L554-Y795 HydrophobicContact CG-CE1 4.23Å
555M80Confident73.7Confident0 Ų024.7 Ų24.70%014%0.137CC..EExtended strand (participates in β ladder)trans-96.7-35.6-173.5-174.960.378.600111.1I553 H611 L613 F614 Y622 I794 V796I553-M555 PolarHBondContact O-N 3.39Å; M555-H611 PolarHBondContact O-N 3.11Å; M555-H611 HydrophobicContact SD-CB 3.85Å; M555-L613 HydrophobicContact CE-CB 4.05Å; M555-L613 HydrophobicContact SD-CB 4.46Å; M555-F614 HydrophobicContact CG-CB 4.14Å; M555-F614 HydrophobicContact CG-CD2 3.47Å; M555-F614 VanDerWaalsContact CG-CD2 3.47Å; M555-F614 HydrophobicContact CG-CE2 4.36Å; M555-F614 HydrophobicContact CG-CG 4.28Å; M555-F614 WeakPolarHBondContact SD-CA 3.28Å; M555-F614 HydrophobicContact SD-CB 3.49Å; M555-F614 WeakPolarHBondContact SD-CB 3.4Å; M555-F614 HydrophobicContact SD-CD2 3.91Å; M555-F614 HydrophobicContact SD-CG 4.22Å; M555-F614 PolarHBondContact SD-N 3.16Å; M555-Y622 HydrophobicContact CE-CE1 4.46Å; M555-Y622 HydrophobicContact CE-CE2 3.83Å; M555-Y622 WeakPolarHBondContact CE-OH 3.06Å; M555-I794 WeakPolarHBondContact CA-O 3.03Å; M555-I794 WeakPolarHBondContact CB-O 3.42Å; M555-I794 PolarHBondContact N-O 3.01Å; M555-V796 HydrophobicContact CB-CG1 4.04Å; M555-V796 HydrophobicContact CB-CG2 4.35Å; M555-V796 HydrophobicContact CE-CB 4.41Å; M555-V796 HydrophobicContact CE-CG1 4.16Å; M555-V796 HydrophobicContact CE-CG2 3.37Å; M555-V796 HydrophobicContact CG-CG1 4.25Å
556F86.8Confident75.1Confident2 Ų223.9 Ų23.91%0.00913%0.133CC..EExtended strand (participates in β ladder)trans-151.9141.2177.3179.4-98.6000109.9L554 M558 M569 W608 Y609 K610 L792 I794L554-F556 WeakPolarHBondContact CD1-O 3.43Å; F556-M558 HydrophobicContact CE1-CB 3.82Å; F556-M558 HydrophobicContact CE1-CE 4.16Å; F556-M558 HydrophobicContact CZ-CB 3.85Å; F556-M558 HydrophobicContact CZ-CE 3.84Å; F556-M558 HydrophobicContact CZ-SD 4.15Å; F556-M569 HydrophobicContact CB-CE 3.54Å; F556-M569 HydrophobicContact CB-SD 4.17Å; F556-M569 HydrophobicContact CD1-CE 4.26Å; F556-M569 HydrophobicContact CD1-SD 3.91Å; F556-M569 HydrophobicContact CD2-CB 4Å; F556-M569 HydrophobicContact CD2-CE 4.28Å; F556-M569 HydrophobicContact CD2-CG 3.6Å; F556-M569 HydrophobicContact CD2-SD 3.9Å; F556-M569 HydrophobicContact CE1-SD 4.23Å; F556-M569 HydrophobicContact CE2-CB 3.67Å; F556-M569 HydrophobicContact CE2-CG 3.83Å; F556-M569 HydrophobicContact CE2-SD 4.23Å; F556-M569 HydrophobicContact CG-CE 3.79Å; F556-M569 HydrophobicContact CG-CG 4.04Å; F556-M569 HydrophobicContact CG-SD 3.72Å; F556-M569 HydrophobicContact CZ-CB 4.13Å; F556-M569 HydrophobicContact CZ-CG 4.44Å; F556-M569 HydrophobicContact CZ-SD 4.37Å; F556-W608 HydrophobicContact CE2-CE3 4.11Å; F556-Y609 CarbonylContact C-O 3.55Å; F556-Y609 VanDerWaalsContact CA-O 3.31Å; F556-Y609 WeakPolarHBondContact CA-O 3.39Å; F556-Y609 WeakPolarHBondContact CD2-O 3.21Å; F556-K610 HydrophobicContact CD2-CB 4.25Å; F556-L792 HydrophobicContact CE1-CD2 4.35Å; F556-I794 HydrophobicContact CB-CB 4.24Å; F556-I794 HydrophobicContact CB-CD1 4.39Å; F556-I794 HydrophobicContact CD1-CD1 4.02Å; F556-I794 PolarHBondContact N-O 3.13Å; F556-I794 VanDerWaalsContact N-O 3.15Å; F556-I794 PolarHBondContact O-N 3.16Å
557S88.4Confident76.4Confident13 Ų1325.5 Ų25.59%0.09114%0.141CC..EExtended strand (participates in β ladder)trans-139.9145.8169143.50000109.4W608 Y609 E791 L792S557-W608 CarbonylContact O-C 3.56Å; S557-W608 WeakPolarHBondContact O-CA 3.47Å; S557-Y609 PolarHBondContact N-O 3.14Å; S557-Y609 PolarHBondContact O-N 3.39Å; S557-E791 WeakPolarHBondContact CB-OE1 3.26Å; S557-E791 PolarHBondContact OG-OE1 3.05Å; S557-L792 CarbonylContact C-O 3.55Å; S557-L792 VanDerWaalsContact CA-O 3.24Å; S557-L792 WeakPolarHBondContact CA-O 3.2Å
558M87.8Confident77.7Confident2 Ų229.1 Ų29.11%0.0116%0.155CC..EExtended strand (participates in β ladder)trans-152136.4173-172.8154.460.400111.5F556 S562 L564 I566 G607 W608 P755 F757 E791 L792F556-M558 HydrophobicContact CE1-CB 3.82Å; F556-M558 HydrophobicContact CE1-CE 4.16Å; F556-M558 HydrophobicContact CZ-CB 3.85Å; F556-M558 HydrophobicContact CZ-CE 3.84Å; F556-M558 HydrophobicContact CZ-SD 4.15Å; M558-S562 WeakPolarHBondContact CG-OG 3.44Å; M558-L564 HydrophobicContact SD-CB 4.1Å; M558-L564 VanDerWaalsContact SD-O 3.35Å; M558-I566 HydrophobicContact CE-CB 3.92Å; M558-I566 HydrophobicContact CE-CD1 4.3Å; M558-I566 HydrophobicContact CE-CG1 3.1Å; M558-G607 WeakPolarHBondContact CA-O 3.27Å; M558-W608 HydrophobicContact CB-CB 4.3Å; M558-W608 HydrophobicContact CG-CB 4.03Å; M558-W608 HydrophobicContact SD-CB 4.2Å; M558-P755 HydrophobicContact CE-CG 3.51Å; M558-P755 HydrophobicContact CG-CG 4.33Å; M558-P755 HydrophobicContact SD-CG 4.1Å; M558-F757 VanDerWaalsContact O-CE2 3.29Å; M558-F757 WeakPolarHBondContact O-CE2 3.31Å; M558-E791 WeakPolarHBondContact O-CA 3.26Å; M558-E791 WeakPolarHBondContact O-CG 3.13Å; M558-L792 PolarHBondContact N-O 3.29Å; M558-L792 PolarHBondContact O-N 2.83Å
559K87.6Confident78.8Confident100 Ų10024.5 Ų24.544%0.43513%0.132SC..EExtended strand (participates in β ladder)trans-78.7146.1173-66.1-170.5-179.4171.60111.2S562 N606 G607 D790 E791K559-S562 VanDerWaalsContact O-CB 3.28Å; K559-S562 WeakPolarHBondContact O-CB 3.38Å; K559-S562 PolarHBondContact O-N 3.15Å; K559-S562 PolarHBondContact O-OG 3.36Å; K559-N606 WeakPolarHBondContact CD-O 3.15Å; K559-N606 PolarHBondContact NZ-O 2.89Å; K559-G607 PolarHBondContact N-O 3.37Å; K559-D790 WeakPolarHBondContact CA-O 3.4Å; K559-E791 HydrophobicContact CG-CG 4.27Å
560S88.2Confident79.7Confident15 Ų1525.2 Ų25.211%0.10513%0.134CC..THydrogen-bonded Turntrans-57.8146.5165.6-165.50000108.9S562 P755 E788 A789 D790S560-S562 PolarHBondContact O-N 3.4Å; S560-P755 CarbonylContact C-O 3.59Å; S560-P755 VanDerWaalsContact CA-O 3.32Å; S560-P755 WeakPolarHBondContact CA-O 3.47Å; S560-P755 PolarHBondContact OG-O 2.88Å; S560-E788 PolarHBondContact OG-OE1 2.63Å; S560-A789 WeakPolarHBondContact CB-O 3.3Å; S560-D790 PolarHBondContact N-O 3.42Å
561H85.3Confident80.3Confident55 Ų5529.7 Ų29.726%0.25515%0.15SC..THydrogen-bonded Turntrans56.831.6-179.3-49-82.2000114.5G563 H752 D753 P755 E788H561-G563 VanDerWaalsContact C-N 3.27Å; H561-G563 PolarHBondContact O-N 3.24Å; H561-H752 CarbonylContact C-O 3.56Å; H561-H752 WeakPolarHBondContact CA-O 2.93Å; H561-D753 PolarHBondContact ND1-O 3.41Å; H561-P755 PolarHBondContact N-O 2.93Å; H561-E788 IonicContact CD2-OE1 3.45Å; H561-E788 IonicContact CE1-OE1 3.65Å; H561-E788 PolarHBondContact CE1-OE1 2.78Å; H561-E788 IonicContact NE2-OE1 3.69Å; H561-E788 PolarHBondContact NE2-OE1 3.24Å
562S83.4Confident80.6Confident29 Ų2930.6 Ų30.620%0.20316%0.157CC..  trans-77.4-10.9179.456.80000113.9M558 K559 S560 L564 P755M558-S562 WeakPolarHBondContact CG-OG 3.44Å; K559-S562 VanDerWaalsContact O-CB 3.28Å; K559-S562 WeakPolarHBondContact O-CB 3.38Å; K559-S562 PolarHBondContact O-N 3.15Å; K559-S562 PolarHBondContact O-OG 3.36Å; S560-S562 PolarHBondContact O-N 3.4Å; S562-L564 PolarHBondContact O-N 2.98Å; S562-P755 WeakPolarHBondContact OG-CD 3.44Å
563G81.6Confident79.7Confident22 Ų2235.4 Ų35.423%0.22719%0.19CC..SBendtrans72.313.4-172.600000114.6H561 Y751 H752 Y754H561-G563 VanDerWaalsContact C-N 3.27Å; H561-G563 PolarHBondContact O-N 3.24Å; G563-Y751 WeakPolarHBondContact CA-O 3.12Å; G563-H752 PolarHBondContact N-O 3.32Å; G563-Y754 CarbonylContact C-O 3.54Å; G563-Y754 WeakPolarHBondContact CA-O 3.39Å; G563-Y754 PolarHBondContact N-O 3.29Å
564L80.7Confident78.5Confident18 Ų1841.7 Ų41.79%0.09421%0.214CC..  trans-121.7121.1-173.8-63174.8000110.4M558 S562 I566 K568 I579 W608 Y754 P755M558-L564 HydrophobicContact SD-CB 4.1Å; M558-L564 VanDerWaalsContact SD-O 3.35Å; S562-L564 PolarHBondContact O-N 2.98Å; L564-I566 PolarHBondContact O-N 2.96Å; L564-K568 HydrophobicContact CD2-CD 4.15Å; L564-I579 HydrophobicContact CD2-CD1 4.28Å; L564-W608 HydrophobicContact CD1-CB 4.08Å; L564-W608 HydrophobicContact CD1-CD2 4.23Å; L564-W608 HydrophobicContact CD1-CG 3.55Å; L564-Y754 PolarHBondContact N-O 2.77Å; L564-P755 WeakPolarHBondContact O-CD 3.4Å
565S84.3Confident76.8Confident36 Ų3648.1 Ų48.125%0.25225%0.248SC..  trans-64.7133.9174.3163.10000111.5N567 K568 D723S565-N567 PolarHBondContact O-N 3.32Å; S565-N567 PolarHBondContact OG-N 2.93Å; S565-K568 WeakPolarHBondContact O-CB 3.47Å; S565-K568 WeakPolarHBondContact O-CG 3.17Å; S565-K568 PolarHBondContact O-N 2.88Å; S565-D723 VanDerWaalsContact CA-OD1 3.28Å; S565-D723 WeakPolarHBondContact CA-OD1 3.49Å; S565-D723 WeakPolarHBondContact CB-OD2 3.24Å; S565-D723 PolarHBondContact OG-OD2 2.98Å
566I87Confident74.7Confident0 Ų052.1 Ų52.10%027%0.269CS..THydrogen-bonded Turntrans-50.8-36172.6-66163.5000110.9M558 L564 K568 M569 A681 F682 I721 D723 P755 F757M558-I566 HydrophobicContact CE-CB 3.92Å; M558-I566 HydrophobicContact CE-CD1 4.3Å; M558-I566 HydrophobicContact CE-CG1 3.1Å; L564-I566 PolarHBondContact O-N 2.96Å; I566-K568 PolarHBondContact O-N 3.31Å; I566-M569 WeakPolarHBondContact O-CB 3.25Å; I566-M569 PolarHBondContact O-N 3.25Å; I566-A681 HydrophobicContact CB-CB 4.31Å; I566-A681 HydrophobicContact CD1-CB 4.11Å; I566-A681 HydrophobicContact CG2-CB 3.89Å; I566-F682 HydrophobicContact CG2-CD2 4.28Å; I566-F682 HydrophobicContact CG2-CE2 3.68Å; I566-I721 HydrophobicContact CD1-CG2 3.19Å; I566-D723 WeakPolarHBondContact CB-OD1 3.21Å; I566-D723 HydrophobicContact CD1-CB 4.24Å; I566-D723 WeakPolarHBondContact CG1-OD1 3.12Å; I566-D723 VanDerWaalsContact N-CG 3.25Å; I566-D723 PolarHBondContact N-OD1 2.88Å; I566-D723 PolarHBondContact N-OD2 3.05Å; I566-D723 VanDerWaalsContact N-OD2 3.08Å; I566-P755 HydrophobicContact CD1-CB 4.18Å; I566-P755 HydrophobicContact CG1-CB 4.28Å; I566-P755 HydrophobicContact CG1-CG 4.31Å; I566-F757 HydrophobicContact CD1-CE1 4.2Å
567N82.2Confident72.2Confident34 Ų3457.4 Ų57.418%0.18230%0.301CS..THydrogen-bonded Turntrans-57-24.8177.3-68.7-42000113.3S565 M569 Y570 F571 S678S565-N567 PolarHBondContact O-N 3.32Å; S565-N567 PolarHBondContact OG-N 2.93Å; N567-M569 PolarHBondContact O-N 2.94Å; N567-M569 VanDerWaalsContact O-N 3.13Å; N567-Y570 PolarHBondContact O-N 2.96Å; N567-F571 HydrophobicContact CB-CD2 4.19Å; N567-F571 HydrophobicContact CB-CE2 4.2Å; N567-F571 WeakPolarHBondContact O-CD2 3.42Å; N567-F571 PolarHBondContact O-N 3.03Å; N567-S678 VanDerWaalsContact ND2-CA 3.29Å; N567-S678 WeakPolarHBondContact ND2-CA 3.33Å; N567-S678 VanDerWaalsContact ND2-CB 3.34Å; N567-S678 WeakPolarHBondContact ND2-CB 3.34Å; N567-S678 PolarHBondContact ND2-O 2.84Å; N567-S678 WeakPolarHBondContact OD1-CA 3.13Å
568K76.1Confident69.4Low88 Ų8861.4 Ų61.438%0.38333%0.329SS..Hα-helixtrans-57.9-24.6174.2-68.4-174.7174.6-177.80112.2L564 S565 I566 Y570 F571 S572L564-K568 HydrophobicContact CD2-CD 4.15Å; S565-K568 WeakPolarHBondContact O-CB 3.47Å; S565-K568 WeakPolarHBondContact O-CG 3.17Å; S565-K568 PolarHBondContact O-N 2.88Å; I566-K568 PolarHBondContact O-N 3.31Å; K568-Y570 PolarHBondContact O-N 3.41Å; K568-F571 PolarHBondContact O-N 3.02Å; K568-S572 VanDerWaalsContact O-CB 3.24Å; K568-S572 WeakPolarHBondContact O-CB 3.18Å; K568-S572 PolarHBondContact O-N 2.89Å; K568-S572 PolarHBondContact O-OG 3.28Å
569M80Confident66.8Low1 Ų166.8 Ų66.81%0.00536%0.357CS..Hα-helixtrans-49.6-42.1169.4-175.9179.1-176.800112.1F556 I566 N567 K610 F614 F682 I794F556-M569 HydrophobicContact CB-CE 3.54Å; F556-M569 HydrophobicContact CB-SD 4.17Å; F556-M569 HydrophobicContact CD1-CE 4.26Å; F556-M569 HydrophobicContact CD1-SD 3.91Å; F556-M569 HydrophobicContact CD2-CB 4Å; F556-M569 HydrophobicContact CD2-CE 4.28Å; F556-M569 HydrophobicContact CD2-CG 3.6Å; F556-M569 HydrophobicContact CD2-SD 3.9Å; F556-M569 HydrophobicContact CE1-SD 4.23Å; F556-M569 HydrophobicContact CE2-CB 3.67Å; F556-M569 HydrophobicContact CE2-CG 3.83Å; F556-M569 HydrophobicContact CE2-SD 4.23Å; F556-M569 HydrophobicContact CG-CE 3.79Å; F556-M569 HydrophobicContact CG-CG 4.04Å; F556-M569 HydrophobicContact CG-SD 3.72Å; F556-M569 HydrophobicContact CZ-CB 4.13Å; F556-M569 HydrophobicContact CZ-CG 4.44Å; F556-M569 HydrophobicContact CZ-SD 4.37Å; I566-M569 WeakPolarHBondContact O-CB 3.25Å; I566-M569 PolarHBondContact O-N 3.25Å; N567-M569 PolarHBondContact O-N 2.94Å; N567-M569 VanDerWaalsContact O-N 3.13Å; M569-K610 WeakPolarHBondContact O-CD 3.37Å; M569-K610 VanDerWaalsContact O-CE 3.32Å; M569-K610 WeakPolarHBondContact O-CE 3.23Å; M569-K610 PolarHBondContact O-NZ 3.17Å; M569-F614 HydrophobicContact CE-CD2 3.78Å; M569-F614 HydrophobicContact CE-CE1 4.17Å; M569-F614 HydrophobicContact CE-CE2 3.03Å; M569-F614 HydrophobicContact CE-CZ 3.23Å; M569-F614 HydrophobicContact CG-CD1 4.32Å; M569-F614 HydrophobicContact CG-CE1 3.68Å; M569-F614 HydrophobicContact CG-CE2 4.29Å; M569-F614 HydrophobicContact CG-CZ 3.63Å; M569-F614 WeakPolarHBondContact O-CE1 3.37Å; M569-F614 HydrophobicContact SD-CE2 4.32Å; M569-F614 HydrophobicContact SD-CZ 3.95Å; M569-F682 HydrophobicContact SD-CZ 4.39Å; M569-I794 HydrophobicContact CE-CD1 3.77Å; M569-I794 HydrophobicContact SD-CD1 4.27Å
570Y80.3Confident63.9Low29 Ų2966 Ų6611%0.11436%0.364CS..Hα-helixtrans-89.7-29.5-176.3-61.3-71.6000114.2N567 K568 F614 K648 Y649N567-Y570 PolarHBondContact O-N 2.96Å; K568-Y570 PolarHBondContact O-N 3.41Å; Y570-F614 AromaticContact CD1-CE1 3.77Å; Y570-F614 HydrophobicContact CD1-CE1 3.77Å; Y570-F614 AromaticContact CD1-CZ 3.84Å; Y570-F614 HydrophobicContact CD1-CZ 3.84Å; Y570-F614 AromaticContact CE1-CE1 3.96Å; Y570-F614 HydrophobicContact CE1-CE1 3.96Å; Y570-F614 AromaticContact CE1-CZ 3.51Å; Y570-F614 HydrophobicContact CE1-CZ 3.51Å; Y570-K648 WeakPolarHBondContact CE1-O 3.25Å; Y570-K648 PolarHBondContact OH-O 3.38Å; Y570-Y649 AromaticContact CD1-CD1 3.57Å; Y570-Y649 HydrophobicContact CD1-CD1 3.57Å; Y570-Y649 AromaticContact CD1-CE1 3.41Å; Y570-Y649 HydrophobicContact CD1-CE1 3.41Å; Y570-Y649 VanDerWaalsContact CD1-CE1 3.41Å; Y570-Y649 AromaticContact CE1-CD1 3.69Å; Y570-Y649 HydrophobicContact CE1-CD1 3.69Å; Y570-Y649 HydrophobicContact CE1-CE1 4.02Å; Y570-Y649 HydrophobicContact CG-CD1 4.38Å; Y570-Y649 HydrophobicContact CG-CE1 4.09Å
571F70.4Confident61.2Low168 Ų16871.4 Ų71.474%0.73739%0.391SS*.Hα-helixtrans-107.8-13.8-170.3-58.2-67.8000115.2N567 K568 S573N567-F571 HydrophobicContact CB-CD2 4.19Å; N567-F571 HydrophobicContact CB-CE2 4.2Å; N567-F571 WeakPolarHBondContact O-CD2 3.42Å; N567-F571 PolarHBondContact O-N 3.03Å; K568-F571 PolarHBondContact O-N 3.02Å; F571-S573 PolarHBondContact O-N 3.44Å
572S64.1Low58.5Low19 Ų1977.6 Ų77.613%0.13342%0.418CS..  trans-75.9120177.158.80000111.3K568 K610K568-S572 VanDerWaalsContact O-CB 3.24Å; K568-S572 WeakPolarHBondContact O-CB 3.18Å; K568-S572 PolarHBondContact O-N 2.89Å; K568-S572 PolarHBondContact O-OG 3.28Å; S572-K610 PolarHBondContact O-NZ 2.97Å; S572-K610 VanDerWaalsContact O-NZ 3.09Å
573S51.7Low55.9Low101 Ų10183.3 Ų83.371%0.70645%0.446SS*.  trans-73.9143.6159.9460000109F571F571-S573 PolarHBondContact O-N 3.44Å
574R46.2Very low53.4Low137 Ų13788.9 Ų88.952%0.51748%0.476SS..SBendtrans-41.6141.8-178.6-70.7-179.8-175.1173.62.7112.4D612R574-D612 WeakPolarHBondContact CD-OD1 3.36Å; R574-D612 IonicContact CZ-OD1 3.32Å; R574-D612 IonicContact CZ-OD2 3.9Å; R574-D612 IonicContact NE-OD1 2.76Å; R574-D612 PolarHBondContact NE-OD1 2.98Å; R574-D612 IonicContact NE-OD2 3.22Å; R574-D612 IonicContact NH1-OD2 3.81Å; R574-D612 VanDerWaalsContact NH2-CB 3.34Å; R574-D612 PolarHBondContact NH2-O 2.82Å; R574-D612 IonicContact NH2-OD1 3.78Å; R574-D612 IonicContact NH2-OD2 3.85Å
575N40.8Very low50.9Low142 Ų14292.2 Ų92.276%0.75951%0.506SS*.  trans8563.8173.1-57.5-19.3000117.9
576I36.2Very low48.2Very low84 Ų8495.1 Ų95.143%0.43153%0.526SS..  trans-106.767.2149.8-48.8177.3000108.3S578 I579I576-S578 VanDerWaalsContact C-N 3.28Å; I576-I579 HydrophobicContact CG2-CG1 3.84Å
577T34.4Very low45.5Very low113 Ų113102.4 Ų102.469%0.69357%0.565SS**  trans-87.72.6162.439.60000112.3
578S28.5Very low42.7Very low96 Ų96109.1 Ų109.167%0.67160%0.596SS**  trans-121.369.8175.968.10000111.5I576 S580I576-S578 VanDerWaalsContact C-N 3.28Å; S578-S580 PolarHBondContact O-N 3.1Å; S578-S580 VanDerWaalsContact O-N 3.1Å
579I32.7Very low40.3Very low116 Ų116112.9 Ų112.960%0.59562%0.616SS**  trans-75.495.5151.7-62.9179000104.8L564 I576 N581L564-I579 HydrophobicContact CD2-CD1 4.28Å; I576-I579 HydrophobicContact CG2-CG1 3.84Å; I579-N581 PolarHBondContact O-N 3.41Å
580S28.4Very low37.7Very low82 Ų82118.5 Ų118.557%0.57365%0.651SS**  trans-50.5123.9171.458.90000108.6S578 K582S578-S580 PolarHBondContact O-N 3.1Å; S578-S580 VanDerWaalsContact O-N 3.1Å; S580-K582 PolarHBondContact O-N 3.49Å
581N30.1Very low35.2Very low129 Ų129121.8 Ų121.869%0.6968%0.684SS**  trans-53.889165.1-82.1-6.9000109I579 N583I579-N581 PolarHBondContact O-N 3.41Å; N581-N583 PolarHBondContact O-N 3.49Å; N581-N583 VanDerWaalsContact O-N 3.12Å
582K28.7Very low33.1Very low186 Ų186120.6 Ų120.681%0.80969%0.685SS**  trans-83.863.9162.9-85.6-170.4174.2-176.40108.2S580S580-K582 PolarHBondContact O-N 3.49Å
583N30.1Very low31.4Very low149 Ų149129.3 Ų129.380%0.79772%0.723SS**  trans-114.373.8160.5-79.20.1000107.1N581N581-N583 PolarHBondContact O-N 3.49Å; N581-N583 VanDerWaalsContact O-N 3.12Å
584T28.7Very low30.3Very low138 Ų138129.8 Ų129.885%0.84772%0.722SS**  trans-139.574.516037.90000107.5
585A27.8Very low29.3Very low88 Ų88130.1 Ų130.173%0.72774%0.74SS**  trans-77.9131.6148.200000107.4
586S27.4Very low28.5Very low97 Ų97126.5 Ų126.568%0.67874%0.736SS**  trans55.4103.8150.364.60000118.5
587N29.9Very low27.9Very low154 Ų154129.8 Ų129.882%0.82475%0.754SS**  161.6151.9108.1-80-17.6000112.6
588E24.8Very low27.5Very low175 Ų175130 Ų13082%0.81876%0.756SS**  trans-64.7166.5-168.1-63.2163.6130.400115.9
589M24.7Very low27.5Very low166 Ų166132.2 Ų132.282%0.81876%0.76SS**  trans86.2107.2147.1-86.6-179.8151.700120.7
590T26.3Very low27.3Very low120 Ų120132.5 Ų132.574%0.73676%0.762SS**  66.2116.9128.354.90000122
591A26.6Very low27.4Very low97 Ų97133.6 Ų133.680%0.80277%0.769SS**  trans73.2123.6131.400000120.7
592D26.1Very low27.4Very low143 Ų143132.4 Ų132.477%0.76577%0.771SS**  trans47.8105.5151.6-85.7-19.1000119.3
593H30.5Very low27.6Very low202 Ų202130.1 Ų130.194%0.93576%0.761SS**  -151.8127.5128.3-91.4-58.6000111.4
594T27Very low27.8Very low111 Ų111132.2 Ų132.268%0.68176%0.758SS**  trans-79.3163174.837.20000112.2
595T25.4Very low28.7Very low144 Ų144128.4 Ų128.488%0.88374%0.737SS**  trans77.8127.3159.559.70000120
596G24.1Very low30.2Very low66 Ų66130.6 Ų130.668%0.6874%0.736SS**  trans123.592.2141.700000117
597D24.7Very low32.2Very low153 Ų153126.7 Ų126.782%0.81871%0.712SS**  trans81.6128.9133.4-74.4-21.6000123.5
598T26.2Very low34.6Very low118 Ų118121.7 Ų121.772%0.72468%0.681SS**  trans86.990.7143.554.70000119.8I600T598-I600 PolarHBondContact O-N 2.89Å
599D26.9Very low37.2Very low143 Ų143117.2 Ų117.277%0.76566%0.658SS**  3974.8126.6-96.5-33.7000117.5S601D599-S601 PolarHBondContact O-N 2.97Å
600I30Very low39.8Very low122 Ų122111 Ų11163%0.62663%0.626SS**  trans-8018.2170.6-64.1172.9000111.8T598 S602 K603T598-I600 PolarHBondContact O-N 2.89Å; I600-S602 PolarHBondContact O-N 2.84Å; I600-K603 HydrophobicContact CG2-CD 3.59Å; I600-K603 VanDerWaalsContact CG2-CE 3.46Å; I600-K603 HydrophobicContact CG2-CG 4.16Å
601S28.8Very low42.1Very low105 Ų105106.6 Ų106.673%0.73460%0.597SS**THydrogen-bonded Turntrans-86.3-0.8-171.565.20000115.7D599D599-S601 PolarHBondContact O-N 2.97Å
602S30.1Very low44Very low104 Ų104105.7 Ų105.773%0.72758%0.578SS**THydrogen-bonded Turntrans-99.218.5173.966.90000114.6I600 R604I600-S602 PolarHBondContact O-N 2.84Å; S602-R604 PolarHBondContact O-N 2.86Å
603K32.8Very low46Very low137 Ų137100.7 Ų100.760%0.59655%0.552SS**  trans-6872.5171.1-78.2-176.6174.9169.60111.4I600I600-K603 HydrophobicContact CG2-CD 3.59Å; I600-K603 VanDerWaalsContact CG2-CE 3.46Å; I600-K603 HydrophobicContact CG2-CG 4.16Å
604R36.1Very low48.2Very low193 Ų19391.1 Ų91.173%0.72851%0.507SS*.  trans-56.6135.3162-77.6179.7176.3-178.7-2.5108.6S602 N606S602-R604 PolarHBondContact O-N 2.86Å; R604-N606 VanDerWaalsContact C-N 3.34Å; R604-N606 PolarHBondContact O-N 3.48Å; R604-N606 PolarHBondContact O-OD1 3.08Å
605S47.4Very low50.5Low58 Ų5888.8 Ų88.841%0.40649%0.491SS..  trans-66.385.9177.349.60000110.4G607 W608S605-G607 PolarHBondContact O-N 3.3Å; S605-W608 PolarHBondContact O-N 2.87Å
606N57.8Low52.7Low134 Ų13487 Ų8772%0.71747%0.472SS*.THydrogen-bonded Turntrans-58.73.8-162.1-84.5-12.9000118.9K559 R604K559-N606 WeakPolarHBondContact CD-O 3.15Å; K559-N606 PolarHBondContact NZ-O 2.89Å; R604-N606 VanDerWaalsContact C-N 3.34Å; R604-N606 PolarHBondContact O-N 3.48Å; R604-N606 PolarHBondContact O-OD1 3.08Å
607G70.1Confident54.9Low16 Ų1684.2 Ų84.217%0.16544%0.441CS..THydrogen-bonded Turntrans-126.1-10.5-174.100000117.2M558 K559 S605M558-G607 WeakPolarHBondContact CA-O 3.27Å; K559-G607 PolarHBondContact N-O 3.37Å; S605-G607 PolarHBondContact O-N 3.3Å
608W80Confident56.8Low49 Ų4984.6 Ų84.619%0.18643%0.432CS..EExtended strand (participates in β ladder)trans-159.7159.6-177.381.5-61.9000113.9F556 S557 M558 L564 S605 K610F556-W608 HydrophobicContact CE2-CE3 4.11Å; S557-W608 CarbonylContact O-C 3.56Å; S557-W608 WeakPolarHBondContact O-CA 3.47Å; M558-W608 HydrophobicContact CB-CB 4.3Å; M558-W608 HydrophobicContact CG-CB 4.03Å; M558-W608 HydrophobicContact SD-CB 4.2Å; L564-W608 HydrophobicContact CD1-CB 4.08Å; L564-W608 HydrophobicContact CD1-CD2 4.23Å; L564-W608 HydrophobicContact CD1-CG 3.55Å; S605-W608 PolarHBondContact O-N 2.87Å; W608-K610 HydrophobicContact CE3-CB 4.33Å; W608-K610 HydrophobicContact CH2-CB 4.45Å; W608-K610 HydrophobicContact CZ3-CB 3.72Å; W608-K610 HydrophobicContact CZ3-CD 4.5Å
609Y80.6Confident58.7Low81 Ų8182 Ų8232%0.31842%0.419SS..EExtended strand (participates in β ladder)trans-146.6138.5179.4173.5-97.7000111.2L554 F556 S557 H611L554-Y609 HydrophobicContact CB-CE1 4.47Å; L554-Y609 HydrophobicContact CD2-CD1 3.96Å; L554-Y609 HydrophobicContact CD2-CE1 4.16Å; L554-Y609 HydrophobicContact CG-CD1 4.02Å; L554-Y609 HydrophobicContact CG-CE1 4.02Å; L554-Y609 WeakPolarHBondContact O-CE1 3.44Å; F556-Y609 CarbonylContact C-O 3.55Å; F556-Y609 VanDerWaalsContact CA-O 3.31Å; F556-Y609 WeakPolarHBondContact CA-O 3.39Å; F556-Y609 WeakPolarHBondContact CD2-O 3.21Å; S557-Y609 PolarHBondContact N-O 3.14Å; S557-Y609 PolarHBondContact O-N 3.39Å; Y609-H611 HydrophobicContact CE1-CB 4Å; Y609-H611 PolarHBondContact OH-CD2 3.38Å; Y609-H611 VanDerWaalsContact OH-CD2 3.29Å
610K77.9Confident60.1Low34 Ų3476.5 Ų76.515%0.14840%0.396CS..EExtended strand (participates in β ladder)trans-136124.1171.7173-177.4167175.70108.8F556 M569 S572 W608 F614 D615F556-K610 HydrophobicContact CD2-CB 4.25Å; M569-K610 WeakPolarHBondContact O-CD 3.37Å; M569-K610 VanDerWaalsContact O-CE 3.32Å; M569-K610 WeakPolarHBondContact O-CE 3.23Å; M569-K610 PolarHBondContact O-NZ 3.17Å; S572-K610 PolarHBondContact O-NZ 2.97Å; S572-K610 VanDerWaalsContact O-NZ 3.09Å; W608-K610 HydrophobicContact CE3-CB 4.33Å; W608-K610 HydrophobicContact CH2-CB 4.45Å; W608-K610 HydrophobicContact CZ3-CB 3.72Å; W608-K610 HydrophobicContact CZ3-CD 4.5Å; K610-F614 HydrophobicContact CD-CD1 4.43Å; K610-F614 HydrophobicContact CG-CB 4.2Å; K610-D615 WeakPolarHBondContact CE-OD2 3.21Å; K610-D615 VanDerWaalsContact NZ-CG 3.26Å; K610-D615 IonicContact NZ-OD1 3.79Å; K610-D615 PolarHBondContact NZ-OD1 3.08Å; K610-D615 IonicContact NZ-OD2 3.62Å; K610-D615 PolarHBondContact NZ-OD2 2.92Å
611H74.8Confident61.6Low29 Ų2971.7 Ų71.713%0.13437%0.373CS..  trans-74.9142.8178.2-165.8-56.1000111.2I553 L554 M555 Y609 L613 F614I553-H611 WeakPolarHBondContact CG2-CD2 3.35Å; L554-H611 WeakPolarHBondContact O-CB 3.26Å; L554-H611 PolarHBondContact O-CD2 3.33Å; M555-H611 PolarHBondContact O-N 3.11Å; M555-H611 HydrophobicContact SD-CB 3.85Å; Y609-H611 HydrophobicContact CE1-CB 4Å; Y609-H611 PolarHBondContact OH-CD2 3.38Å; Y609-H611 VanDerWaalsContact OH-CD2 3.29Å; H611-L613 PolarHBondContact ND1-N 3.08Å; H611-L613 VanDerWaalsContact ND1-N 3.13Å; H611-L613 PolarHBondContact O-N 3.44Å; H611-F614 VanDerWaalsContact O-CB 3.27Å; H611-F614 WeakPolarHBondContact O-CB 3.4Å; H611-F614 PolarHBondContact O-N 2.81Å
612D66.4Low63.5Low77 Ų7767.5 Ų67.541%0.41234%0.342SS..THydrogen-bonded Turntrans-54.1-19.7177-89.4-1.2000116.6R574R574-D612 WeakPolarHBondContact CD-OD1 3.36Å; R574-D612 IonicContact CZ-OD1 3.32Å; R574-D612 IonicContact CZ-OD2 3.9Å; R574-D612 IonicContact NE-OD1 2.76Å; R574-D612 PolarHBondContact NE-OD1 2.98Å; R574-D612 IonicContact NE-OD2 3.22Å; R574-D612 IonicContact NH1-OD2 3.81Å; R574-D612 VanDerWaalsContact NH2-CB 3.34Å; R574-D612 PolarHBondContact NH2-O 2.82Å; R574-D612 IonicContact NH2-OD1 3.78Å; R574-D612 IonicContact NH2-OD2 3.85Å
613L68Low65.1Low39 Ų3964.8 Ų64.820%0.20432%0.317CS..THydrogen-bonded Turntrans-89.7-12.4-178.3-67.1176.5000111.5I553 M555 H611 D615 Q616 W617I553-L613 HydrophobicContact CD1-CD1 4.28Å; M555-L613 HydrophobicContact CE-CB 4.05Å; M555-L613 HydrophobicContact SD-CB 4.46Å; H611-L613 PolarHBondContact ND1-N 3.08Å; H611-L613 VanDerWaalsContact ND1-N 3.13Å; H611-L613 PolarHBondContact O-N 3.44Å; L613-D615 VanDerWaalsContact C-N 3.26Å; L613-D615 PolarHBondContact O-N 2.95Å; L613-Q616 CarbonylContact O-C 3.56Å; L613-Q616 WeakPolarHBondContact O-CA 3.4Å; L613-Q616 WeakPolarHBondContact O-CB 3.28Å; L613-Q616 PolarHBondContact O-N 3.06Å; L613-W617 PolarHBondContact O-N 3.42Å
614F76.7Confident67.3Low0 Ų060.9 Ų60.90%030%0.299CS..G310 helixtrans-57.3-44-178.4-175.7-103.7000111.6M555 M569 Y570 K610 H611 Q616 W617 K648M555-F614 HydrophobicContact CG-CB 4.14Å; M555-F614 HydrophobicContact CG-CD2 3.47Å; M555-F614 VanDerWaalsContact CG-CD2 3.47Å; M555-F614 HydrophobicContact CG-CE2 4.36Å; M555-F614 HydrophobicContact CG-CG 4.28Å; M555-F614 WeakPolarHBondContact SD-CA 3.28Å; M555-F614 HydrophobicContact SD-CB 3.49Å; M555-F614 WeakPolarHBondContact SD-CB 3.4Å; M555-F614 HydrophobicContact SD-CD2 3.91Å; M555-F614 HydrophobicContact SD-CG 4.22Å; M555-F614 PolarHBondContact SD-N 3.16Å; M569-F614 HydrophobicContact CE-CD2 3.78Å; M569-F614 HydrophobicContact CE-CE1 4.17Å; M569-F614 HydrophobicContact CE-CE2 3.03Å; M569-F614 HydrophobicContact CE-CZ 3.23Å; M569-F614 HydrophobicContact CG-CD1 4.32Å; M569-F614 HydrophobicContact CG-CE1 3.68Å; M569-F614 HydrophobicContact CG-CE2 4.29Å; M569-F614 HydrophobicContact CG-CZ 3.63Å; M569-F614 WeakPolarHBondContact O-CE1 3.37Å; M569-F614 HydrophobicContact SD-CE2 4.32Å; M569-F614 HydrophobicContact SD-CZ 3.95Å; Y570-F614 AromaticContact CD1-CE1 3.77Å; Y570-F614 HydrophobicContact CD1-CE1 3.77Å; Y570-F614 AromaticContact CD1-CZ 3.84Å; Y570-F614 HydrophobicContact CD1-CZ 3.84Å; Y570-F614 AromaticContact CE1-CE1 3.96Å; Y570-F614 HydrophobicContact CE1-CE1 3.96Å; Y570-F614 AromaticContact CE1-CZ 3.51Å; Y570-F614 HydrophobicContact CE1-CZ 3.51Å; K610-F614 HydrophobicContact CD-CD1 4.43Å; K610-F614 HydrophobicContact CG-CB 4.2Å; H611-F614 VanDerWaalsContact O-CB 3.27Å; H611-F614 WeakPolarHBondContact O-CB 3.4Å; H611-F614 PolarHBondContact O-N 2.81Å; F614-Q616 PolarHBondContact O-N 2.93Å; F614-W617 AromaticContact CD2-CE3 4Å; F614-W617 HydrophobicContact CD2-CE3 4Å; F614-W617 HydrophobicContact CD2-CZ3 4.43Å; F614-W617 AromaticContact CE2-CE3 3.83Å; F614-W617 HydrophobicContact CE2-CE3 3.83Å; F614-W617 AromaticContact CE2-CZ3 3.98Å; F614-W617 HydrophobicContact CE2-CZ3 3.98Å; F614-W617 WeakPolarHBondContact O-CB 3.41Å; F614-W617 PolarHBondContact O-N 2.73Å; F614-K648 HydrophobicContact CD1-CD 4.37Å; F614-K648 HydrophobicContact CE1-CB 4.34Å; F614-K648 HydrophobicContact CE1-CD 4.1Å; F614-K648 HydrophobicContact CE2-CB 3.91Å; F614-K648 HydrophobicContact CZ-CB 3.83Å; F614-K648 HydrophobicContact CZ-CD 4.43Å; F614-K648 HydrophobicContact CZ-CG 4.47Å; F614-K648 VanDerWaalsContact O-CD 3.29Å; F614-K648 WeakPolarHBondContact O-CD 3.3Å
615D76.8Confident69.9Low62 Ų6251.7 Ų51.733%0.33226%0.264SS..G310 helixtrans-71.2-18.6-178.5-66.6-43.1000113.3K610 L613 K648K610-D615 WeakPolarHBondContact CE-OD2 3.21Å; K610-D615 VanDerWaalsContact NZ-CG 3.26Å; K610-D615 IonicContact NZ-OD1 3.79Å; K610-D615 PolarHBondContact NZ-OD1 3.08Å; K610-D615 IonicContact NZ-OD2 3.62Å; K610-D615 PolarHBondContact NZ-OD2 2.92Å; L613-D615 VanDerWaalsContact C-N 3.26Å; L613-D615 PolarHBondContact O-N 2.95Å; D615-K648 PolarHBondContact O-NZ 3.06Å; D615-K648 IonicContact OD1-NZ 3.35Å; D615-K648 PolarHBondContact OD1-NZ 3.16Å
616Q69.7Low71.9Confident107 Ų10750 Ų5050%0.525%0.25SS..G310 helixtrans-93.51.4178.1-56.8179.2-2.900112.5L613 F614 Y618L613-Q616 CarbonylContact O-C 3.56Å; L613-Q616 WeakPolarHBondContact O-CA 3.4Å; L613-Q616 WeakPolarHBondContact O-CB 3.28Å; L613-Q616 PolarHBondContact O-N 3.06Å; F614-Q616 PolarHBondContact O-N 2.93Å; Q616-Y618 WeakPolarHBondContact O-CD1 3.29Å; Q616-Y618 PolarHBondContact O-N 2.93Å
617W71Confident73.6Confident8 Ų843.6 Ų43.63%0.0322%0.216CC..  trans-77112.9179.2177.18.1000111.4L613 F614 Y622 V625 A643 S646 K648 W651 V796L613-W617 PolarHBondContact O-N 3.42Å; F614-W617 AromaticContact CD2-CE3 4Å; F614-W617 HydrophobicContact CD2-CE3 4Å; F614-W617 HydrophobicContact CD2-CZ3 4.43Å; F614-W617 AromaticContact CE2-CE3 3.83Å; F614-W617 HydrophobicContact CE2-CE3 3.83Å; F614-W617 AromaticContact CE2-CZ3 3.98Å; F614-W617 HydrophobicContact CE2-CZ3 3.98Å; F614-W617 WeakPolarHBondContact O-CB 3.41Å; F614-W617 PolarHBondContact O-N 2.73Å; W617-Y622 HydrophobicContact CB-CD2 4.44Å; W617-Y622 HydrophobicContact CB-CE2 3.84Å; W617-Y622 AromaticContact CD1-CD2 3.53Å; W617-Y622 AromaticContact CD1-CE2 3.79Å; W617-Y622 AromaticContact CD2-CD2 3.91Å; W617-Y622 HydrophobicContact CD2-CD2 3.91Å; W617-Y622 HydrophobicContact CD2-CE2 4.06Å; W617-Y622 AromaticContact CE2-CD2 3.9Å; W617-Y622 AromaticContact CG-CD2 3.73Å; W617-Y622 HydrophobicContact CG-CD2 3.73Å; W617-Y622 AromaticContact CG-CE2 3.62Å; W617-Y622 HydrophobicContact CG-CE2 3.62Å; W617-Y622 AromaticContact NE1-CD2 3.7Å; W617-V625 HydrophobicContact CH2-CB 4.39Å; W617-V625 HydrophobicContact CH2-CG1 4.24Å; W617-V625 HydrophobicContact CH2-CG2 3.27Å; W617-V625 HydrophobicContact CZ2-CG2 3.4Å; W617-V625 HydrophobicContact CZ3-CG2 4.38Å; W617-A643 HydrophobicContact CZ2-CB 4.49Å; W617-S646 PolarHBondContact NE1-O 2.98Å; W617-K648 HydrophobicContact CB-CB 4.08Å; W617-K648 HydrophobicContact CD2-CB 3.85Å; W617-K648 HydrophobicContact CE3-CB 3.66Å; W617-K648 HydrophobicContact CG-CB 4.07Å; W617-K648 HydrophobicContact CZ3-CB 4.35Å; W617-W651 HydrophobicContact CH2-CB 3.74Å; W617-W651 AromaticContact CH2-CD1 3.18Å; W617-W651 AromaticContact CH2-CD2 3.88Å; W617-W651 HydrophobicContact CH2-CD2 3.88Å; W617-W651 AromaticContact CH2-CG 3.3Å; W617-W651 HydrophobicContact CH2-CG 3.3Å; W617-W651 AromaticContact CH2-NE1 3.67Å; W617-W651 HydrophobicContact CZ2-CB 3.67Å; W617-W651 AromaticContact CZ2-CD1 3.8Å; W617-W651 AromaticContact CZ2-CG 3.78Å; W617-W651 HydrophobicContact CZ2-CG 3.78Å; W617-W651 AromaticContact CZ3-CD1 3.74Å; W617-W651 HydrophobicContact CZ3-CG 4.25Å; W617-W651 AromaticContact CZ3-NE1 3.87Å; W617-V796 HydrophobicContact CE3-CG1 4.42Å; W617-V796 HydrophobicContact CH2-CG1 4.22Å; W617-V796 HydrophobicContact CZ3-CG1 4.07Å
618Y65.6Low74.8Confident161 Ų16142.9 Ų42.963%0.63121%0.208SC*.  trans-115.2169171.355.6-91.3000111.7Q616 G620 S621Q616-Y618 WeakPolarHBondContact O-CD1 3.29Å; Q616-Y618 PolarHBondContact O-N 2.93Å; Y618-G620 PolarHBondContact O-N 3.43Å; Y618-G620 VanDerWaalsContact O-N 3.16Å; Y618-S621 VanDerWaalsContact CD1-OG 3.3Å; Y618-S621 WeakPolarHBondContact CD1-OG 3.19Å; Y618-S621 WeakPolarHBondContact CD2-OG 3.03Å; Y618-S621 WeakPolarHBondContact CE1-OG 3.14Å; Y618-S621 PolarHBondContact N-OG 2.84Å; Y618-S621 WeakPolarHBondContact O-CB 3.32Å; Y618-S621 PolarHBondContact O-N 2.98Å; Y618-S621 PolarHBondContact O-OG 3.03Å
619S66.3Low75.4Confident63 Ų6340.6 Ų40.644%0.44120%0.2SC..THydrogen-bonded Turntrans-55.3123.2177.5179.20000111.3Y645 S646S619-Y645 WeakPolarHBondContact OG-CA 3.42Å; S619-S646 WeakPolarHBondContact CA-O 3.4Å
620G55.9Low75.8Confident28 Ų2837.1 Ų37.129%0.28919%0.186SC..THydrogen-bonded Turntrans86.67.9-177.600000115.2Y618 Q644 Y799Y618-G620 PolarHBondContact O-N 3.43Å; Y618-G620 VanDerWaalsContact O-N 3.16Å; G620-Q644 VanDerWaalsContact CA-O 3.28Å; G620-Q644 WeakPolarHBondContact CA-O 3.05Å; G620-Q644 PolarHBondContact N-O 3.36Å; G620-Y799 WeakPolarHBondContact O-CD2 3.28Å; G620-Y799 WeakPolarHBondContact O-CE2 3.39Å
621S60.1Low76.2Confident21 Ų2136.5 Ų36.515%0.14719%0.186CC..SBendtrans-69-34.2169.8-56.60000112.8Y618Y618-S621 VanDerWaalsContact CD1-OG 3.3Å; Y618-S621 WeakPolarHBondContact CD1-OG 3.19Å; Y618-S621 WeakPolarHBondContact CD2-OG 3.03Å; Y618-S621 WeakPolarHBondContact CE1-OG 3.14Å; Y618-S621 PolarHBondContact N-OG 2.84Å; Y618-S621 WeakPolarHBondContact O-CB 3.32Å; Y618-S621 PolarHBondContact O-N 2.98Å; Y618-S621 PolarHBondContact O-OG 3.03Å
622Y68.7Low76.4Confident16 Ų1641.2 Ų41.26%0.06321%0.212CC..EExtended strand (participates in β ladder)trans-131.5151.7-174.4-55.8-73000110.9I553 M555 W617 A643 V796 P798 Y799I553-Y622 HydrophobicContact CD1-CE1 4.16Å; M555-Y622 HydrophobicContact CE-CE1 4.46Å; M555-Y622 HydrophobicContact CE-CE2 3.83Å; M555-Y622 WeakPolarHBondContact CE-OH 3.06Å; W617-Y622 HydrophobicContact CB-CD2 4.44Å; W617-Y622 HydrophobicContact CB-CE2 3.84Å; W617-Y622 AromaticContact CD1-CD2 3.53Å; W617-Y622 AromaticContact CD1-CE2 3.79Å; W617-Y622 AromaticContact CD2-CD2 3.91Å; W617-Y622 HydrophobicContact CD2-CD2 3.91Å; W617-Y622 HydrophobicContact CD2-CE2 4.06Å; W617-Y622 AromaticContact CE2-CD2 3.9Å; W617-Y622 AromaticContact CG-CD2 3.73Å; W617-Y622 HydrophobicContact CG-CD2 3.73Å; W617-Y622 AromaticContact CG-CE2 3.62Å; W617-Y622 HydrophobicContact CG-CE2 3.62Å; W617-Y622 AromaticContact NE1-CD2 3.7Å; Y622-A643 CarbonylContact O-C 3.51Å; Y622-A643 VanDerWaalsContact O-C 3.24Å; Y622-A643 WeakPolarHBondContact O-CB 3.45Å; Y622-V796 HydrophobicContact CD1-CB 3.7Å; Y622-V796 HydrophobicContact CD1-CG2 3.43Å; Y622-V796 VanDerWaalsContact CD1-CG2 3.43Å; Y622-V796 HydrophobicContact CD2-CB 4.01Å; Y622-V796 HydrophobicContact CD2-CG1 4.18Å; Y622-V796 HydrophobicContact CD2-CG2 4.06Å; Y622-V796 HydrophobicContact CE1-CB 4.17Å; Y622-V796 HydrophobicContact CE1-CG2 3.38Å; Y622-V796 HydrophobicContact CE2-CB 4.42Å; Y622-V796 HydrophobicContact CE2-CG2 4Å; Y622-V796 HydrophobicContact CG-CB 3.65Å; Y622-V796 HydrophobicContact CG-CG1 4.28Å; Y622-V796 HydrophobicContact CG-CG2 3.81Å; Y622-P798 HydrophobicContact CD1-CB 4Å; Y622-P798 HydrophobicContact CE1-CB 4.18Å; Y622-Y799 VanDerWaalsContact O-CE2 3.3Å; Y622-Y799 WeakPolarHBondContact O-CE2 3Å
623K63.7Low76.8Confident47 Ų4744 Ų4420%0.20423%0.227CC..EExtended strand (participates in β ladder)trans-86-44.7179-177.3179.9-178.41790111.4N642 A643 I797 Y799 M802K623-N642 PolarHBondContact O-OD1 2.9Å; K623-A643 PolarHBondContact O-N 3.38Å; K623-I797 PolarHBondContact N-O 2.83Å; K623-Y799 HydrophobicContact CB-CD1 4.15Å; K623-Y799 HydrophobicContact CB-CE1 3.98Å; K623-Y799 HydrophobicContact CG-CE1 4.33Å; K623-M802 HydrophobicContact CD-CB 4.44Å
624Y80.8Confident77.1Confident55 Ų5547 Ų4722%0.21624%0.243CC..EExtended strand (participates in β ladder)trans-132151.3178.9-60.2-61.7000111.4R640 F641 K658 V796 I797Y624-R640 HydrophobicContact CD1-CG 4.34Å; Y624-R640 HydrophobicContact CG-CG 4.39Å; Y624-F641 CarbonylContact C-O 3.52Å; Y624-F641 WeakPolarHBondContact CA-O 3.25Å; Y624-F641 WeakPolarHBondContact CD1-O 3.35Å; Y624-K658 HydrophobicContact CE1-CG 4.45Å; Y624-V796 WeakPolarHBondContact O-CA 3.46Å; Y624-I797 HydrophobicContact CD2-CD1 4.43Å; Y624-I797 PolarHBondContact O-N 3.23Å
625V89.4Confident77.3Confident0 Ų048.3 Ų48.30%025%0.252CS..EExtended strand (participates in β ladder)trans-117.9132.6165.7178.60000107.3W617 R640 F641 A643 W651 I794 Y795 V796W617-V625 HydrophobicContact CH2-CB 4.39Å; W617-V625 HydrophobicContact CH2-CG1 4.24Å; W617-V625 HydrophobicContact CH2-CG2 3.27Å; W617-V625 HydrophobicContact CZ2-CG2 3.4Å; W617-V625 HydrophobicContact CZ3-CG2 4.38Å; V625-R640 CarbonylContact O-C 3.52Å; V625-R640 WeakPolarHBondContact O-CA 3.34Å; V625-F641 HydrophobicContact CB-CB 4.5Å; V625-F641 PolarHBondContact N-O 3.09Å; V625-F641 PolarHBondContact O-N 3.3Å; V625-A643 HydrophobicContact CG2-CB 3.58Å; V625-W651 HydrophobicContact CB-CD2 4.38Å; V625-W651 HydrophobicContact CB-CE3 3.87Å; V625-W651 HydrophobicContact CB-CZ3 4.33Å; V625-W651 HydrophobicContact CG1-CD2 3.84Å; V625-W651 HydrophobicContact CG1-CE3 3.35Å; V625-W651 HydrophobicContact CG1-CH2 4.02Å; V625-W651 HydrophobicContact CG1-CZ2 4.46Å; V625-W651 HydrophobicContact CG1-CZ3 3.44Å; V625-W651 VanDerWaalsContact CG1-CZ3 3.44Å; V625-W651 HydrophobicContact CG2-CB 4.24Å; V625-W651 HydrophobicContact CG2-CD2 4.42Å; V625-W651 HydrophobicContact CG2-CE3 4.37Å; V625-W651 HydrophobicContact CG2-CG 4.38Å; V625-I794 HydrophobicContact CG1-CG2 3.76Å; V625-Y795 CarbonylContact C-O 3.5Å; V625-Y795 WeakPolarHBondContact CA-O 3.48Å; V625-V796 HydrophobicContact CG2-CG1 4.01Å
626L88.8Confident77.7Confident23 Ų2346.8 Ų46.812%0.1225%0.245CC..EExtended strand (participates in β ladder)trans-107.7122.6172.2-66.185.4000107.3L639 R640 I794 Y795 I797L626-L639 WeakPolarHBondContact CA-O 3.24Å; L626-R640 HydrophobicContact CG-CG 4.39Å; L626-I794 CarbonylContact O-C 3.56Å; L626-I794 VanDerWaalsContact O-CA 3.3Å; L626-I794 WeakPolarHBondContact O-CA 3.41Å; L626-Y795 HydrophobicContact CB-CD2 4.44Å; L626-Y795 PolarHBondContact N-O 3.49Å; L626-Y795 PolarHBondContact O-N 2.6Å; L626-I797 HydrophobicContact CD1-CD1 3.49Å; L626-I797 VanDerWaalsContact CD1-CD1 3.49Å; L626-I797 HydrophobicContact CD1-CG1 3.67Å
627F95Very high78.8Confident0 Ų041.7 Ų41.70%022%0.221CC..EExtended strand (participates in β ladder)trans-104.3128.5170169-78.8000107.5L629 Q638 L639 F641 W651 F652 F682 I719 I721 L792 I794F627-L629 HydrophobicContact CE1-CD2 4.1Å; F627-L629 HydrophobicContact CE1-CG 3.93Å; F627-L629 HydrophobicContact CZ-CD2 3.9Å; F627-L629 HydrophobicContact CZ-CG 4.22Å; F627-Q638 WeakPolarHBondContact O-CA 3.5Å; F627-L639 HydrophobicContact CB-CB 4.31Å; F627-L639 HydrophobicContact CD1-CB 4.34Å; F627-L639 HydrophobicContact CD1-CD1 4.13Å; F627-L639 HydrophobicContact CD1-CG 4.25Å; F627-L639 PolarHBondContact N-O 3.33Å; F627-L639 PolarHBondContact O-N 3.38Å; F627-F641 HydrophobicContact CB-CE2 4.07Å; F627-W651 HydrophobicContact CB-CH2 4.17Å; F627-W651 HydrophobicContact CB-CZ3 4.09Å; F627-W651 HydrophobicContact CD2-CH2 4.05Å; F627-F652 HydrophobicContact CD2-CD2 4.5Å; F627-F652 HydrophobicContact CD2-CE2 4.19Å; F627-F652 HydrophobicContact CE2-CE2 4.4Å; F627-F652 HydrophobicContact CG-CE2 4.34Å; F627-F682 HydrophobicContact CD2-CB 4.42Å; F627-F682 HydrophobicContact CD2-CG 4.43Å; F627-F682 HydrophobicContact CE2-CB 3.58Å; F627-F682 HydrophobicContact CE2-CD2 4.07Å; F627-F682 AromaticContact CE2-CG 3.86Å; F627-F682 HydrophobicContact CE2-CG 3.86Å; F627-F682 HydrophobicContact CZ-CB 4.14Å; F627-I719 HydrophobicContact CE1-CD1 4.06Å; F627-I721 HydrophobicContact CE2-CD1 4.19Å; F627-I721 HydrophobicContact CZ-CD1 3.86Å; F627-L792 HydrophobicContact CD2-CD1 3.66Å; F627-L792 HydrophobicContact CE1-CD1 4.28Å; F627-L792 HydrophobicContact CE2-CD1 3.16Å; F627-L792 HydrophobicContact CE2-CD2 4.38Å; F627-L792 HydrophobicContact CE2-CG 4.4Å; F627-L792 HydrophobicContact CG-CD1 4.42Å; F627-L792 HydrophobicContact CZ-CD1 3.5Å; F627-I794 HydrophobicContact CD2-CG1 4.28Å
628E93.9Very high79.8Confident1 Ų144.5 Ų44.51%0.00524%0.235CC..EExtended strand (participates in β ladder)trans-136.6139.2-177.9-55.8-16715100112.1H549 W630 V637 Q638 R793 Y795H549-E628 VanDerWaalsContact CE1-CD 3.41Å; H549-E628 IonicContact CE1-OE1 3.73Å; H549-E628 PolarHBondContact CE1-OE1 3.2Å; H549-E628 IonicContact CE1-OE2 2.72Å; H549-E628 PolarHBondContact CE1-OE2 3.45Å; H549-E628 IonicContact ND1-OE1 2.93Å; H549-E628 IonicContact NE2-OE1 3.38Å; H549-E628 IonicContact NE2-OE2 2.6Å; H549-E628 PolarHBondContact NE2-OE2 2.81Å; E628-W630 WeakPolarHBondContact OE2-CZ2 3.49Å; E628-W630 PolarHBondContact OE2-NE1 2.94Å; E628-V637 WeakPolarHBondContact CA-O 3.35Å; E628-Q638 HydrophobicContact CG-CB 4.43Å; E628-Q638 HydrophobicContact CG-CG 4.04Å; E628-Q638 WeakPolarHBondContact OE1-CG 3.05Å; E628-Q638 PolarHBondContact OE1-NE2 2.82Å; E628-R793 PolarHBondContact N-O 3.34Å; E628-R793 PolarHBondContact O-N 3.47Å; E628-Y795 HydrophobicContact CG-CE2 4.49Å
629L93.9Very high81.1Confident0 Ų037 Ų370%021%0.205CC..EExtended strand (participates in β ladder)trans-105133.6164.2-58.2179.7000108.4F627 P635 V636 V637 I719 F757 Y759 A789 E791 L792F627-L629 HydrophobicContact CE1-CD2 4.1Å; F627-L629 HydrophobicContact CE1-CG 3.93Å; F627-L629 HydrophobicContact CZ-CD2 3.9Å; F627-L629 HydrophobicContact CZ-CG 4.22Å; L629-P635 CarbonylContact O-C 3.55Å; L629-V636 HydrophobicContact CB-CG2 4.2Å; L629-V636 WeakPolarHBondContact O-CG2 3.49Å; L629-V636 PolarHBondContact O-N 3.48Å; L629-V637 HydrophobicContact CB-CB 3.96Å; L629-V637 HydrophobicContact CB-CG2 4.37Å; L629-V637 HydrophobicContact CD1-CB 4.29Å; L629-V637 HydrophobicContact CD1-CG2 4.2Å; L629-V637 HydrophobicContact CG-CB 4.18Å; L629-V637 PolarHBondContact N-O 2.78Å; L629-V637 PolarHBondContact O-N 3.13Å; L629-I719 HydrophobicContact CD1-CG2 4.16Å; L629-F757 HydrophobicContact CD2-CB 4.13Å; L629-F757 HydrophobicContact CD2-CG 4.32Å; L629-Y759 HydrophobicContact CD1-CD1 4.5Å; L629-A789 HydrophobicContact CB-CB 3.7Å; L629-A789 HydrophobicContact CD1-CB 4.41Å; L629-A789 HydrophobicContact CG-CB 4.47Å; L629-E791 WeakPolarHBondContact CA-O 3.47Å; L629-L792 HydrophobicContact CD2-CB 4.09Å; L629-L792 HydrophobicContact CD2-CD1 3.83Å
630W88.1Confident82.2Confident9 Ų938.1 Ų38.13%0.03420%0.2CC..EExtended strand (participates in β ladder)trans-115.4136.4-176-74.664.2000110M548 E628 N633 N634 P635 A789 D790 E791M548-W630 HydrophobicContact CE-CH2 4.14Å; M548-W630 HydrophobicContact SD-CH2 3.99Å; E628-W630 WeakPolarHBondContact OE2-CZ2 3.49Å; E628-W630 PolarHBondContact OE2-NE1 2.94Å; W630-N633 VanDerWaalsContact CE3-C 3.43Å; W630-N633 VanDerWaalsContact CZ3-O 3.26Å; W630-N633 WeakPolarHBondContact CZ3-O 3.43Å; W630-N634 CarbonylContact C-O 3.6Å; W630-N634 VanDerWaalsContact CA-O 3.26Å; W630-N634 WeakPolarHBondContact CA-O 3.3Å; W630-P635 HydrophobicContact CD2-CB 4.35Å; W630-P635 HydrophobicContact CH2-CG 4.47Å; W630-P635 HydrophobicContact CZ2-CB 4.16Å; W630-P635 HydrophobicContact CZ2-CG 4.27Å; W630-A789 CarbonylContact O-C 3.52Å; W630-A789 WeakPolarHBondContact O-CB 3.26Å; W630-D790 PolarHBondContact O-N 3.22Å; W630-E791 HydrophobicContact CB-CB 4.23Å; W630-E791 PolarHBondContact N-O 2.89Å; W630-E791 PolarHBondContact O-N 2.83Å; W630-E791 VanDerWaalsContact O-N 3.15Å
631S86.1Confident83.7Confident21 Ų2136.8 Ų36.815%0.14719%0.186CC..EExtended strand (participates in β ladder)trans-134.6136167.4-175.60000110.4N633 N634 D790S631-N633 VanDerWaalsContact C-N 3.26Å; S631-N633 PolarHBondContact O-N 2.98Å; S631-N634 PolarHBondContact N-O 2.82Å; S631-N634 PolarHBondContact O-N 2.84Å; S631-D790 WeakPolarHBondContact CA-OD2 3.45Å; S631-D790 PolarHBondContact OG-OD2 3.23Å; S631-D790 VanDerWaalsContact OG-OD2 3.12Å
632N80.5Confident84.7Confident128 Ų12837 Ų3768%0.68419%0.186SC*.THydrogen-bonded Turntrans47.448.3-176-63.4-43.9000112.6N634 D790N632-N634 PolarHBondContact O-N 2.82Å; N632-N634 PolarHBondContact O-ND2 2.67Å; N632-D790 PolarHBondContact N-OD2 2.81Å
633N73.7Confident85.1Confident135 Ų13536.3 Ų36.372%0.72218%0.183SC*.THydrogen-bonded Turntrans58.225.3-177.9-58.4-21.9000115.2W630 S631W630-N633 VanDerWaalsContact CE3-C 3.43Å; W630-N633 VanDerWaalsContact CZ3-O 3.26Å; W630-N633 WeakPolarHBondContact CZ3-O 3.43Å; S631-N633 VanDerWaalsContact C-N 3.26Å; S631-N633 PolarHBondContact O-N 2.98Å
634N74.9Confident85.3Confident101 Ų10137.3 Ų37.354%0.5419%0.188SC..EExtended strand (participates in β ladder)trans-126.3139173.1-67.4-75.1000110.9W630 S631 N632 V636W630-N634 CarbonylContact C-O 3.6Å; W630-N634 VanDerWaalsContact CA-O 3.26Å; W630-N634 WeakPolarHBondContact CA-O 3.3Å; S631-N634 PolarHBondContact N-O 2.82Å; S631-N634 PolarHBondContact O-N 2.84Å; N632-N634 PolarHBondContact O-N 2.82Å; N632-N634 PolarHBondContact O-ND2 2.67Å; N634-V636 PolarHBondContact O-N 3.3Å
635P80.8Confident84.8Confident29 Ų2942.1 Ų42.119%0.18821%0.207CC..EExtended strand (participates in β ladder)trans-69.2113.2172.228.5-32.3000109.3L629 W630 Q638L629-P635 CarbonylContact O-C 3.55Å; W630-P635 HydrophobicContact CD2-CB 4.35Å; W630-P635 HydrophobicContact CH2-CG 4.47Å; W630-P635 HydrophobicContact CZ2-CB 4.16Å; W630-P635 HydrophobicContact CZ2-CG 4.27Å; P635-Q638 HydrophobicContact CB-CG 3.84Å
636V85.8Confident83.8Confident29 Ų2942.1 Ų42.118%0.17621%0.207CC..EExtended strand (participates in β ladder)trans-94.7-23.4179-68.30000112.3L629 N634 Y759 A789L629-V636 HydrophobicContact CB-CG2 4.2Å; L629-V636 WeakPolarHBondContact O-CG2 3.49Å; L629-V636 PolarHBondContact O-N 3.48Å; N634-V636 PolarHBondContact O-N 3.3Å; V636-Y759 HydrophobicContact CB-CE1 4.34Å; V636-Y759 HydrophobicContact CB-CE2 4.2Å; V636-Y759 HydrophobicContact CG2-CD1 4.34Å; V636-Y759 HydrophobicContact CG2-CE1 3.63Å; V636-Y759 HydrophobicContact CG2-CE2 4.28Å; V636-A789 HydrophobicContact CG2-CB 4.37Å
637V91.9Very high83.2Confident0 Ų043.3 Ų43.30%021%0.214CC..EExtended strand (participates in β ladder)trans-133.6134.8172.6173.20000108.3E628 L629 L639 Y661 W663 I719 Y759E628-V637 WeakPolarHBondContact CA-O 3.35Å; L629-V637 HydrophobicContact CB-CB 3.96Å; L629-V637 HydrophobicContact CB-CG2 4.37Å; L629-V637 HydrophobicContact CD1-CB 4.29Å; L629-V637 HydrophobicContact CD1-CG2 4.2Å; L629-V637 HydrophobicContact CG-CB 4.18Å; L629-V637 PolarHBondContact N-O 2.78Å; L629-V637 PolarHBondContact O-N 3.13Å; V637-L639 HydrophobicContact CG1-CG 4.33Å; V637-Y661 WeakPolarHBondContact CA-O 3.43Å; V637-W663 HydrophobicContact CB-CH2 4.49Å; V637-W663 HydrophobicContact CB-CZ3 4.49Å; V637-W663 HydrophobicContact CG1-CH2 3.96Å; V637-W663 HydrophobicContact CG1-CZ3 3.64Å; V637-W663 HydrophobicContact CG2-CH2 3.68Å; V637-W663 HydrophobicContact CG2-CZ3 4.12Å; V637-I719 HydrophobicContact CG1-CD1 3.77Å; V637-I719 HydrophobicContact CG1-CG1 4.38Å; V637-Y759 HydrophobicContact CG2-CD2 3.83Å; V637-Y759 HydrophobicContact CG2-CE2 4.47Å; V637-Y759 HydrophobicContact CG2-CG 3.84Å
638Q91.2Very high82.6Confident68 Ų6844.3 Ų44.332%0.31822%0.218SC..EExtended strand (participates in β ladder)trans-136.9121.3174.3-58.9-179.1-53.700109.9F627 E628 P635 S660 Y661F627-Q638 WeakPolarHBondContact O-CA 3.5Å; E628-Q638 HydrophobicContact CG-CB 4.43Å; E628-Q638 HydrophobicContact CG-CG 4.04Å; E628-Q638 WeakPolarHBondContact OE1-CG 3.05Å; E628-Q638 PolarHBondContact OE1-NE2 2.82Å; P635-Q638 HydrophobicContact CB-CG 3.84Å; Q638-S660 CarbonylContact O-C 3.4Å; Q638-S660 WeakPolarHBondContact O-CA 3.45Å; Q638-Y661 PolarHBondContact N-O 2.86Å; Q638-Y661 PolarHBondContact O-N 3.26Å
639L93.6Very high82.1Confident2 Ų250 Ų501%0.0124%0.24CC..EExtended strand (participates in β ladder)trans-120.6123.8174.2-57.6-177.3000109.3L626 F627 V637 F641 F652 L657 L668 F674 I719L626-L639 WeakPolarHBondContact CA-O 3.24Å; F627-L639 HydrophobicContact CB-CB 4.31Å; F627-L639 HydrophobicContact CD1-CB 4.34Å; F627-L639 HydrophobicContact CD1-CD1 4.13Å; F627-L639 HydrophobicContact CD1-CG 4.25Å; F627-L639 PolarHBondContact N-O 3.33Å; F627-L639 PolarHBondContact O-N 3.38Å; V637-L639 HydrophobicContact CG1-CG 4.33Å; L639-F641 HydrophobicContact CB-CD2 4.42Å; L639-F641 HydrophobicContact CB-CE2 3.53Å; L639-F641 HydrophobicContact CB-CZ 3.9Å; L639-F641 HydrophobicContact CD1-CE2 4.34Å; L639-F641 HydrophobicContact CD1-CZ 4.02Å; L639-F652 HydrophobicContact CD1-CE2 4.32Å; L639-L657 HydrophobicContact CB-CD1 4.11Å; L639-L657 HydrophobicContact CD2-CD1 4.19Å; L639-L668 HydrophobicContact CD2-CD1 3.87Å; L639-F674 HydrophobicContact CD1-CE1 4.41Å; L639-I719 HydrophobicContact CD1-CD1 3.63Å; L639-I719 HydrophobicContact CG-CD1 4.34Å
640R88.8Confident81.6Confident87 Ų8753 Ų5333%0.32826%0.259SS..EExtended strand (participates in β ladder)trans-106.7125.8176.3-169.7176.968.6178.83.4110.2Y624 V625 L626 K658 T659Y624-R640 HydrophobicContact CD1-CG 4.34Å; Y624-R640 HydrophobicContact CG-CG 4.39Å; V625-R640 CarbonylContact O-C 3.52Å; V625-R640 WeakPolarHBondContact O-CA 3.34Å; L626-R640 HydrophobicContact CG-CG 4.39Å; R640-K658 WeakPolarHBondContact O-CB 3.45Å; R640-K658 PolarHBondContact O-N 2.96Å; R640-T659 WeakPolarHBondContact CB-OG1 3.47Å; R640-T659 PolarHBondContact N-O 3.34Å; R640-T659 PolarHBondContact NE-OG1 3.18Å; R640-T659 PolarHBondContact O-N 2.98Å
641F88.1Confident81.5Confident0 Ų052.6 Ų52.60%026%0.257CS..EExtended strand (participates in β ladder)trans-113144.5179.1-58.8-94.3000111.3Y624 V625 F627 L639 A643 W651 F652 F656 L657 F674Y624-F641 CarbonylContact C-O 3.52Å; Y624-F641 WeakPolarHBondContact CA-O 3.25Å; Y624-F641 WeakPolarHBondContact CD1-O 3.35Å; V625-F641 HydrophobicContact CB-CB 4.5Å; V625-F641 PolarHBondContact N-O 3.09Å; V625-F641 PolarHBondContact O-N 3.3Å; F627-F641 HydrophobicContact CB-CE2 4.07Å; L639-F641 HydrophobicContact CB-CD2 4.42Å; L639-F641 HydrophobicContact CB-CE2 3.53Å; L639-F641 HydrophobicContact CB-CZ 3.9Å; L639-F641 HydrophobicContact CD1-CE2 4.34Å; L639-F641 HydrophobicContact CD1-CZ 4.02Å; F641-A643 PolarHBondContact O-N 3.06Å; F641-W651 AromaticContact CD2-CE3 3.99Å; F641-W651 HydrophobicContact CD2-CE3 3.99Å; F641-W651 AromaticContact CD2-CZ3 3.85Å; F641-W651 HydrophobicContact CD2-CZ3 3.85Å; F641-W651 HydrophobicContact CE2-CE3 4.39Å; F641-W651 AromaticContact CE2-CZ3 3.91Å; F641-W651 HydrophobicContact CE2-CZ3 3.91Å; F641-W651 HydrophobicContact CG-CE3 4.34Å; F641-F652 HydrophobicContact CE1-CD2 4.37Å; F641-F652 AromaticContact CE2-CD2 3.92Å; F641-F652 HydrophobicContact CE2-CD2 3.92Å; F641-F652 HydrophobicContact CE2-CE2 4.14Å; F641-F652 AromaticContact CZ-CD2 3.62Å; F641-F652 HydrophobicContact CZ-CD2 3.62Å; F641-F652 AromaticContact CZ-CE2 3.71Å; F641-F652 HydrophobicContact CZ-CE2 3.71Å; F641-F652 HydrophobicContact CZ-CG 4.46Å; F641-F656 CarbonylContact C-O 3.5Å; F641-F656 VanDerWaalsContact CA-O 3.26Å; F641-F656 WeakPolarHBondContact CA-O 3.36Å; F641-F656 HydrophobicContact CB-CB 4.27Å; F641-F656 HydrophobicContact CD1-CB 4.28Å; F641-L657 HydrophobicContact CD1-CB 4.33Å; F641-L657 HydrophobicContact CD1-CD1 4.37Å; F641-L657 HydrophobicContact CE1-CB 4.23Å; F641-L657 HydrophobicContact CE1-CD1 3.98Å; F641-L657 HydrophobicContact CZ-CD1 4.11Å; F641-F674 HydrophobicContact CE1-CD1 4.34Å; F641-F674 AromaticContact CE1-CE1 3.82Å; F641-F674 HydrophobicContact CE1-CE1 3.82Å; F641-F674 HydrophobicContact CZ-CD1 4.49Å; F641-F674 AromaticContact CZ-CE1 3.86Å; F641-F674 HydrophobicContact CZ-CE1 3.86Å
642N80.5Confident81.8Confident27 Ų2752.1 Ų52.114%0.14425%0.253CS..EExtended strand (participates in β ladder)trans-74.1115.6165.6-177.1-0.1000110K623 Q644 F656 K658K623-N642 PolarHBondContact O-OD1 2.9Å; N642-Q644 VanDerWaalsContact OD1-CB 3.24Å; N642-Q644 WeakPolarHBondContact OD1-CB 3.35Å; N642-Q644 PolarHBondContact OD1-N 3.25Å; N642-F656 PolarHBondContact N-O 3.46Å; N642-F656 WeakPolarHBondContact O-CB 3.16Å; N642-K658 HydrophobicContact CB-CG 4.07Å
643A77.4Confident82.2Confident0 Ų049 Ų490%024%0.236CC..  trans-98.64.4-175.600000114.3W617 Y622 K623 V625 F641 Y645 S646W617-A643 HydrophobicContact CZ2-CB 4.49Å; Y622-A643 CarbonylContact O-C 3.51Å; Y622-A643 VanDerWaalsContact O-C 3.24Å; Y622-A643 WeakPolarHBondContact O-CB 3.45Å; K623-A643 PolarHBondContact O-N 3.38Å; V625-A643 HydrophobicContact CG2-CB 3.58Å; F641-A643 PolarHBondContact O-N 3.06Å; A643-Y645 PolarHBondContact O-N 3.44Å; A643-S646 WeakPolarHBondContact CA-OG 3.47Å; A643-S646 PolarHBondContact O-N 2.83Å; A643-S646 PolarHBondContact O-OG 2.83Å
644Q67.7Low82.9Confident69 Ų6945.8 Ų45.832%0.32222%0.216SC..THydrogen-bonded Turntrans-59-34-173.4175.21730.900114.1G620 N642 Y799G620-Q644 VanDerWaalsContact CA-O 3.28Å; G620-Q644 WeakPolarHBondContact CA-O 3.05Å; G620-Q644 PolarHBondContact N-O 3.36Å; N642-Q644 VanDerWaalsContact OD1-CB 3.24Å; N642-Q644 WeakPolarHBondContact OD1-CB 3.35Å; N642-Q644 PolarHBondContact OD1-N 3.25Å; Q644-Y799 VanDerWaalsContact CA-OH 3.23Å; Q644-Y799 WeakPolarHBondContact CA-OH 3.46Å; Q644-Y799 VanDerWaalsContact CB-OH 3.25Å; Q644-Y799 WeakPolarHBondContact CB-OH 3.21Å; Q644-Y799 VanDerWaalsContact CG-OH 3.25Å; Q644-Y799 WeakPolarHBondContact CG-OH 3.19Å
645Y71.3Confident83.4Confident155 Ų15547.7 Ų47.761%0.60823%0.225SC*.THydrogen-bonded Turntrans-117.721.9-176.9-52.7-72.9000112.1S619 A643S619-Y645 WeakPolarHBondContact OG-CA 3.42Å; A643-Y645 PolarHBondContact O-N 3.44Å
646S67.6Low83.7Confident0 Ų048.4 Ų48.40%023%0.225CC..  trans-130.3143.8-17868.80000111.8W617 S619 A643 T650 W651W617-S646 PolarHBondContact NE1-O 2.98Å; S619-S646 WeakPolarHBondContact CA-O 3.4Å; A643-S646 WeakPolarHBondContact CA-OG 3.47Å; A643-S646 PolarHBondContact O-N 2.83Å; A643-S646 PolarHBondContact O-OG 2.83Å; S646-T650 WeakPolarHBondContact CA-OG1 3.28Å; S646-W651 WeakPolarHBondContact OG-CB 3.35Å
647D76.9Confident83.9Confident48 Ų4847.6 Ų47.626%0.25722%0.22SC..  trans-98-173.9170.46221.5000111.4Y649 T650 W651D647-Y649 PolarHBondContact O-N 3.22Å; D647-Y649 PolarHBondContact OD1-N 2.68Å; D647-T650 PolarHBondContact N-OG1 3.46Å; D647-T650 PolarHBondContact O-N 2.73Å; D647-T650 WeakPolarHBondContact OD1-CB 3.36Å; D647-T650 WeakPolarHBondContact OD1-CG2 3.04Å; D647-T650 PolarHBondContact OD1-N 2.68Å; D647-T650 PolarHBondContact OD1-OG1 3.37Å; D647-W651 PolarHBondContact O-N 3.16Å
648K81.5Confident83.5Confident22 Ų2252.7 Ų52.710%0.09624%0.242CC..THydrogen-bonded Turntrans-56.4-21.5178.268.4-171.3-172.7-179.10115Y570 F614 D615 W617 W651Y570-K648 WeakPolarHBondContact CE1-O 3.25Å; Y570-K648 PolarHBondContact OH-O 3.38Å; F614-K648 HydrophobicContact CD1-CD 4.37Å; F614-K648 HydrophobicContact CE1-CB 4.34Å; F614-K648 HydrophobicContact CE1-CD 4.1Å; F614-K648 HydrophobicContact CE2-CB 3.91Å; F614-K648 HydrophobicContact CZ-CB 3.83Å; F614-K648 HydrophobicContact CZ-CD 4.43Å; F614-K648 HydrophobicContact CZ-CG 4.47Å; F614-K648 VanDerWaalsContact O-CD 3.29Å; F614-K648 WeakPolarHBondContact O-CD 3.3Å; D615-K648 PolarHBondContact O-NZ 3.06Å; D615-K648 IonicContact OD1-NZ 3.35Å; D615-K648 PolarHBondContact OD1-NZ 3.16Å; W617-K648 HydrophobicContact CB-CB 4.08Å; W617-K648 HydrophobicContact CD2-CB 3.85Å; W617-K648 HydrophobicContact CE3-CB 3.66Å; W617-K648 HydrophobicContact CG-CB 4.07Å; W617-K648 HydrophobicContact CZ3-CB 4.35Å; K648-W651 PolarHBondContact O-NE1 2.79Å
649Y83.4Confident82.9Confident119 Ų11952 Ų5247%0.46724%0.242SC..THydrogen-bonded Turntrans-98-21.6-177.7-56.2-69.8000113.5Y570 D647 L676Y570-Y649 AromaticContact CD1-CD1 3.57Å; Y570-Y649 HydrophobicContact CD1-CD1 3.57Å; Y570-Y649 AromaticContact CD1-CE1 3.41Å; Y570-Y649 HydrophobicContact CD1-CE1 3.41Å; Y570-Y649 VanDerWaalsContact CD1-CE1 3.41Å; Y570-Y649 AromaticContact CE1-CD1 3.69Å; Y570-Y649 HydrophobicContact CE1-CD1 3.69Å; Y570-Y649 HydrophobicContact CE1-CE1 4.02Å; Y570-Y649 HydrophobicContact CG-CD1 4.38Å; Y570-Y649 HydrophobicContact CG-CE1 4.09Å; D647-Y649 PolarHBondContact O-N 3.22Å; D647-Y649 PolarHBondContact OD1-N 2.68Å; Y649-L676 WeakPolarHBondContact O-CD2 3.36Å
650T83.7Confident82.6Confident65 Ų6552.5 Ų52.540%0.39925%0.246SC..THydrogen-bonded Turntrans-114.8-6.6-165.651.50000114.8S646 D647 F652S646-T650 WeakPolarHBondContact CA-OG1 3.28Å; D647-T650 PolarHBondContact N-OG1 3.46Å; D647-T650 PolarHBondContact O-N 2.73Å; D647-T650 WeakPolarHBondContact OD1-CB 3.36Å; D647-T650 WeakPolarHBondContact OD1-CG2 3.04Å; D647-T650 PolarHBondContact OD1-N 2.68Å; D647-T650 PolarHBondContact OD1-OG1 3.37Å; T650-F652 PolarHBondContact O-N 3.47Å
651W87.3Confident82.3Confident0 Ų054.4 Ų54.40%025%0.254CS..  trans-66.9-32.1-173.766.6-89.8000114.5W617 V625 F627 F641 S646 D647 K648 N653 F682 I794W617-W651 HydrophobicContact CH2-CB 3.74Å; W617-W651 AromaticContact CH2-CD1 3.18Å; W617-W651 AromaticContact CH2-CD2 3.88Å; W617-W651 HydrophobicContact CH2-CD2 3.88Å; W617-W651 AromaticContact CH2-CG 3.3Å; W617-W651 HydrophobicContact CH2-CG 3.3Å; W617-W651 AromaticContact CH2-NE1 3.67Å; W617-W651 HydrophobicContact CZ2-CB 3.67Å; W617-W651 AromaticContact CZ2-CD1 3.8Å; W617-W651 AromaticContact CZ2-CG 3.78Å; W617-W651 HydrophobicContact CZ2-CG 3.78Å; W617-W651 AromaticContact CZ3-CD1 3.74Å; W617-W651 HydrophobicContact CZ3-CG 4.25Å; W617-W651 AromaticContact CZ3-NE1 3.87Å; V625-W651 HydrophobicContact CB-CD2 4.38Å; V625-W651 HydrophobicContact CB-CE3 3.87Å; V625-W651 HydrophobicContact CB-CZ3 4.33Å; V625-W651 HydrophobicContact CG1-CD2 3.84Å; V625-W651 HydrophobicContact CG1-CE3 3.35Å; V625-W651 HydrophobicContact CG1-CH2 4.02Å; V625-W651 HydrophobicContact CG1-CZ2 4.46Å; V625-W651 HydrophobicContact CG1-CZ3 3.44Å; V625-W651 VanDerWaalsContact CG1-CZ3 3.44Å; V625-W651 HydrophobicContact CG2-CB 4.24Å; V625-W651 HydrophobicContact CG2-CD2 4.42Å; V625-W651 HydrophobicContact CG2-CE3 4.37Å; V625-W651 HydrophobicContact CG2-CG 4.38Å; F627-W651 HydrophobicContact CB-CH2 4.17Å; F627-W651 HydrophobicContact CB-CZ3 4.09Å; F627-W651 HydrophobicContact CD2-CH2 4.05Å; F641-W651 AromaticContact CD2-CE3 3.99Å; F641-W651 HydrophobicContact CD2-CE3 3.99Å; F641-W651 AromaticContact CD2-CZ3 3.85Å; F641-W651 HydrophobicContact CD2-CZ3 3.85Å; F641-W651 HydrophobicContact CE2-CE3 4.39Å; F641-W651 AromaticContact CE2-CZ3 3.91Å; F641-W651 HydrophobicContact CE2-CZ3 3.91Å; F641-W651 HydrophobicContact CG-CE3 4.34Å; S646-W651 WeakPolarHBondContact OG-CB 3.35Å; D647-W651 PolarHBondContact O-N 3.16Å; K648-W651 PolarHBondContact O-NE1 2.79Å; W651-N653 VanDerWaalsContact C-N 3.25Å; W651-N653 PolarHBondContact O-N 3.21Å; W651-F682 HydrophobicContact CH2-CD1 4.29Å; W651-F682 AromaticContact CH2-CE1 3.97Å; W651-F682 HydrophobicContact CH2-CE1 3.97Å; W651-F682 HydrophobicContact CZ2-CD1 4.18Å; W651-F682 AromaticContact CZ2-CE1 3.42Å; W651-F682 HydrophobicContact CZ2-CE1 3.42Å; W651-F682 VanDerWaalsContact CZ2-CE1 3.42Å; W651-F682 AromaticContact CZ2-CZ 3.85Å; W651-F682 HydrophobicContact CZ2-CZ 3.85Å; W651-I794 HydrophobicContact CH2-CD1 3.98Å; W651-I794 HydrophobicContact CH2-CG1 4.19Å; W651-I794 HydrophobicContact CH2-CG2 4.18Å; W651-I794 HydrophobicContact CZ2-CD1 3.76Å; W651-I794 HydrophobicContact CZ2-CG1 4.4Å; W651-I794 HydrophobicContact CZ2-CG2 4.2Å
652F92.2Very high82.2Confident11 Ų1156 Ų565%0.04826%0.264CS..SBendtrans-81.274.4179.2-167.4-97.2000110.1F627 L639 F641 T650 F674 F682 V684F627-F652 HydrophobicContact CD2-CD2 4.5Å; F627-F652 HydrophobicContact CD2-CE2 4.19Å; F627-F652 HydrophobicContact CE2-CE2 4.4Å; F627-F652 HydrophobicContact CG-CE2 4.34Å; L639-F652 HydrophobicContact CD1-CE2 4.32Å; F641-F652 HydrophobicContact CE1-CD2 4.37Å; F641-F652 AromaticContact CE2-CD2 3.92Å; F641-F652 HydrophobicContact CE2-CD2 3.92Å; F641-F652 HydrophobicContact CE2-CE2 4.14Å; F641-F652 AromaticContact CZ-CD2 3.62Å; F641-F652 HydrophobicContact CZ-CD2 3.62Å; F641-F652 AromaticContact CZ-CE2 3.71Å; F641-F652 HydrophobicContact CZ-CE2 3.71Å; F641-F652 HydrophobicContact CZ-CG 4.46Å; T650-F652 PolarHBondContact O-N 3.47Å; F652-F674 HydrophobicContact CD1-CD1 4.03Å; F652-F674 HydrophobicContact CE1-CB 4.2Å; F652-F674 AromaticContact CE1-CD1 3.54Å; F652-F674 HydrophobicContact CE1-CD1 3.54Å; F652-F674 HydrophobicContact CE1-CE1 4.34Å; F652-F674 HydrophobicContact CE1-CG 4.26Å; F652-F674 HydrophobicContact CE2-CD1 4.38Å; F652-F674 HydrophobicContact CE2-CE1 4.47Å; F652-F674 AromaticContact CZ-CD1 3.75Å; F652-F674 HydrophobicContact CZ-CD1 3.75Å; F652-F674 HydrophobicContact CZ-CE1 4.09Å; F652-F682 HydrophobicContact CB-CD1 3.9Å; F652-F682 HydrophobicContact CB-CE1 4.13Å; F652-F682 HydrophobicContact CD1-CB 4.42Å; F652-F682 AromaticContact CD1-CD1 3.95Å; F652-F682 HydrophobicContact CD1-CD1 3.95Å; F652-F682 HydrophobicContact CD2-CB 4.37Å; F652-F682 AromaticContact CD2-CD1 3.76Å; F652-F682 HydrophobicContact CD2-CD1 3.76Å; F652-F682 HydrophobicContact CD2-CG 4.49Å; F652-F682 VanDerWaalsContact CE1-CA 3.43Å; F652-F682 HydrophobicContact CE1-CB 4.05Å; F652-F682 HydrophobicContact CE1-CD1 4.41Å; F652-F682 HydrophobicContact CE2-CB 3.98Å; F652-F682 HydrophobicContact CE2-CD1 4.23Å; F652-F682 AromaticContact CG-CD1 3.6Å; F652-F682 HydrophobicContact CG-CD1 3.6Å; F652-F682 HydrophobicContact CG-CE1 4.32Å; F652-F682 HydrophobicContact CZ-CB 3.8Å; F652-F682 WeakPolarHBondContact CZ-O 3.4Å; F652-V684 HydrophobicContact CE1-CG2 4.31Å; F652-V684 HydrophobicContact CZ-CG2 3.79Å
653N87.6Confident82.5Confident61 Ų6155 Ų5533%0.32626%0.258SS..  trans-136135.9-178.4-170.4-43.6000109.9W651 L655 F656W651-N653 VanDerWaalsContact C-N 3.25Å; W651-N653 PolarHBondContact O-N 3.21Å; N653-L655 PolarHBondContact O-N 3.38Å; N653-L655 VanDerWaalsContact O-N 3.17Å; N653-L655 PolarHBondContact OD1-N 3.43Å; N653-F656 HydrophobicContact CB-CD2 3.75Å; N653-F656 HydrophobicContact CB-CE2 4.13Å; N653-F656 HydrophobicContact CB-CG 4.49Å; N653-F656 PolarHBondContact O-N 3.45Å
654K89.8Confident82.6Confident69 Ų6959.5 Ų59.530%0.328%0.283SS..G310 helixtrans-56.2-33.6-179.876.4174.2-169.8163.30113.3F656 L657 L669 F674K654-F656 PolarHBondContact O-N 2.8Å; K654-F656 VanDerWaalsContact O-N 3.13Å; K654-L657 WeakPolarHBondContact O-CB 3.36Å; K654-L657 PolarHBondContact O-N 3.47Å; K654-L657 VanDerWaalsContact O-N 3.09Å; K654-L669 HydrophobicContact CB-CD2 4.5Å; K654-L669 PolarHBondContact NZ-O 3.2Å; K654-L669 WeakPolarHBondContact O-CD2 3.34Å; K654-F674 HydrophobicContact CB-CD2 3.6Å; K654-F674 HydrophobicContact CB-CE2 3.84Å; K654-F674 HydrophobicContact CB-CG 4Å; K654-F674 HydrophobicContact CB-CZ 4.41Å
655L84.3Confident83.4Confident140 Ų14059.3 Ų59.373%0.73328%0.282SS*.G310 helixtrans-61.3-22.3176.8-67.6174.7000113.4N653N653-L655 PolarHBondContact O-N 3.38Å; N653-L655 VanDerWaalsContact O-N 3.17Å; N653-L655 PolarHBondContact OD1-N 3.43Å
656F87.5Confident83.8Confident44 Ų4458.3 Ų58.319%0.19328%0.278CS..G310 helixtrans-98.1-8.3179.7-59.4-36.8000113.2F641 N642 N653 K654 K658F641-F656 CarbonylContact C-O 3.5Å; F641-F656 VanDerWaalsContact CA-O 3.26Å; F641-F656 WeakPolarHBondContact CA-O 3.36Å; F641-F656 HydrophobicContact CB-CB 4.27Å; F641-F656 HydrophobicContact CD1-CB 4.28Å; N642-F656 PolarHBondContact N-O 3.46Å; N642-F656 WeakPolarHBondContact O-CB 3.16Å; N653-F656 HydrophobicContact CB-CD2 3.75Å; N653-F656 HydrophobicContact CB-CE2 4.13Å; N653-F656 HydrophobicContact CB-CG 4.49Å; N653-F656 PolarHBondContact O-N 3.45Å; K654-F656 PolarHBondContact O-N 2.8Å; K654-F656 VanDerWaalsContact O-N 3.13Å; F656-K658 PolarHBondContact O-N 2.88Å
657L88.8Confident84.6Confident12 Ų1260.1 Ų60.16%0.06329%0.286CS..EExtended strand (participates in β ladder)trans-60.1131.6179.5-174.368.6000110.4L639 F641 K654 L668 L669 F674L639-L657 HydrophobicContact CB-CD1 4.11Å; L639-L657 HydrophobicContact CD2-CD1 4.19Å; F641-L657 HydrophobicContact CD1-CB 4.33Å; F641-L657 HydrophobicContact CD1-CD1 4.37Å; F641-L657 HydrophobicContact CE1-CB 4.23Å; F641-L657 HydrophobicContact CE1-CD1 3.98Å; F641-L657 HydrophobicContact CZ-CD1 4.11Å; K654-L657 WeakPolarHBondContact O-CB 3.36Å; K654-L657 PolarHBondContact O-N 3.47Å; K654-L657 VanDerWaalsContact O-N 3.09Å; L657-L668 HydrophobicContact CD2-CB 3.89Å; L657-L668 HydrophobicContact CD2-CD1 4.05Å; L657-L669 HydrophobicContact CB-CD2 4.21Å; L657-L669 HydrophobicContact CD2-CD2 4.45Å; L657-L669 HydrophobicContact CD2-CG 4.44Å; L657-F674 HydrophobicContact CD2-CZ 4.17Å
658K84.2Confident85.2Confident108 Ų10857.9 Ų57.947%0.4727%0.274SS..EExtended strand (participates in β ladder)trans-115.8-42.6-179.1-72.7-60.4-176.1-173.70113.3Y624 R640 N642 F656Y624-K658 HydrophobicContact CE1-CG 4.45Å; R640-K658 WeakPolarHBondContact O-CB 3.45Å; R640-K658 PolarHBondContact O-N 2.96Å; N642-K658 HydrophobicContact CB-CG 4.07Å; F656-K658 PolarHBondContact O-N 2.88Å
659T79.3Confident85.4Confident52 Ų5259.6 Ų59.632%0.31928%0.284SS..EExtended strand (participates in β ladder)trans-143.9147.7175.855.80000109R640 E665R640-T659 WeakPolarHBondContact CB-OG1 3.47Å; R640-T659 PolarHBondContact N-O 3.34Å; R640-T659 PolarHBondContact NE-OG1 3.18Å; R640-T659 PolarHBondContact O-N 2.98Å; T659-E665 VanDerWaalsContact CA-OE1 3.25Å; T659-E665 WeakPolarHBondContact CA-OE1 3.25Å
660S85.9Confident85.3Confident13 Ų1358.3 Ų58.39%0.09128%0.282CS..EExtended strand (participates in β ladder)trans-135.1145.9175.753.90000111.4Q638 W663 E665Q638-S660 CarbonylContact O-C 3.4Å; Q638-S660 WeakPolarHBondContact O-CA 3.45Å; S660-W663 CarbonylContact C-O 3.55Å; S660-W663 VanDerWaalsContact O-O 3.13Å; S660-W663 PolarHBondContact OG-O 3.46Å; S660-E665 PolarHBondContact N-OE1 2.93Å; S660-E665 WeakPolarHBondContact OG-CA 3.38Å; S660-E665 PolarHBondContact OG-N 3Å
661Y83.7Confident85.4Confident127 Ų12756.6 Ų56.650%0.49827%0.27SS..EExtended strand (participates in β ladder)trans-140.1135.9170.3173.8-94.6000108V637 Q638V637-Y661 WeakPolarHBondContact CA-O 3.43Å; Q638-Y661 PolarHBondContact N-O 2.86Å; Q638-Y661 PolarHBondContact O-N 3.26Å
662P84.8Confident85.5Confident33 Ų3356.6 Ų56.621%0.21427%0.27CS..SBendcis-89.3-45.635.2-37.9000115.6L761 P762P662-L761 HydrophobicContact CG-CD2 3.82Å; P662-P762 HydrophobicContact CB-CG 4.2Å; P662-P762 HydrophobicContact CG-CG 4.23Å
663W87.4Confident85.4Confident6 Ų661.8 Ų61.82%0.02329%0.292CS..SBendtrans-84.7156.1-176.4-43.9-84.7000112.5V637 S660 L668 Y718 I719 T760 P762V637-W663 HydrophobicContact CB-CH2 4.49Å; V637-W663 HydrophobicContact CB-CZ3 4.49Å; V637-W663 HydrophobicContact CG1-CH2 3.96Å; V637-W663 HydrophobicContact CG1-CZ3 3.64Å; V637-W663 HydrophobicContact CG2-CH2 3.68Å; V637-W663 HydrophobicContact CG2-CZ3 4.12Å; S660-W663 CarbonylContact C-O 3.55Å; S660-W663 VanDerWaalsContact O-O 3.13Å; S660-W663 PolarHBondContact OG-O 3.46Å; W663-L668 HydrophobicContact CB-CD1 4.49Å; W663-L668 HydrophobicContact CB-CD2 4.22Å; W663-L668 HydrophobicContact CB-CG 4.21Å; W663-L668 HydrophobicContact CD2-CD2 4.47Å; W663-L668 HydrophobicContact CE3-CD1 4.09Å; W663-L668 HydrophobicContact CE3-CD2 4.46Å; W663-L668 HydrophobicContact CG-CD2 4.39Å; W663-Y718 AromaticContact CD1-CD1 3.62Å; W663-Y718 HydrophobicContact CD2-CD1 4.13Å; W663-Y718 AromaticContact CE2-CD1 3.96Å; W663-Y718 AromaticContact CG-CD1 3.93Å; W663-Y718 HydrophobicContact CG-CD1 3.93Å; W663-Y718 WeakPolarHBondContact CH2-O 3.45Å; W663-Y718 WeakPolarHBondContact CZ2-O 3.47Å; W663-Y718 AromaticContact NE1-CD1 3.65Å; W663-I719 HydrophobicContact CH2-CD1 4.05Å; W663-I719 HydrophobicContact CH2-CG1 3.49Å; W663-I719 VanDerWaalsContact CH2-CG1 3.49Å; W663-I719 HydrophobicContact CZ2-CG1 4.46Å; W663-I719 HydrophobicContact CZ3-CD1 3.95Å; W663-I719 HydrophobicContact CZ3-CG1 3.9Å; W663-T760 VanDerWaalsContact CE2-O 3.31Å; W663-T760 WeakPolarHBondContact CZ2-O 3.34Å; W663-T760 PolarHBondContact NE1-O 3.21Å; W663-T760 VanDerWaalsContact NE1-O 3.16Å; W663-P762 HydrophobicContact CG-CG 4.4Å
664N79.6Confident85.7Confident96 Ų9660.3 Ų60.351%0.51328%0.283SS..  trans-68.1139.5172.2-173.5-49.6000110.3Y666 E667 L668N664-Y666 VanDerWaalsContact C-N 3.26Å; N664-Y666 PolarHBondContact O-N 3.3Å; N664-Y666 VanDerWaalsContact OD1-CB 3.26Å; N664-Y666 WeakPolarHBondContact OD1-CB 3.45Å; N664-Y666 PolarHBondContact OD1-N 3.09Å; N664-E667 HydrophobicContact CB-CB 4.33Å; N664-E667 WeakPolarHBondContact O-CB 3.21Å; N664-E667 PolarHBondContact O-N 2.95Å; N664-E667 VanDerWaalsContact O-N 3.12Å; N664-L668 PolarHBondContact O-N 2.95Å
665E83.6Confident85.5Confident64 Ų6458.8 Ų58.830%0.29928%0.278SS..Hα-helixtrans-58.9-40.1179.7-65.176.4-170.800112T659 S660 E667 L668 L669T659-E665 VanDerWaalsContact CA-OE1 3.25Å; T659-E665 WeakPolarHBondContact CA-OE1 3.25Å; S660-E665 PolarHBondContact N-OE1 2.93Å; S660-E665 WeakPolarHBondContact OG-CA 3.38Å; S660-E665 PolarHBondContact OG-N 3Å; E665-E667 VanDerWaalsContact C-N 3.27Å; E665-E667 PolarHBondContact O-N 2.97Å; E665-L668 PolarHBondContact O-N 3.13Å; E665-L669 HydrophobicContact CB-CD1 4.43Å; E665-L669 WeakPolarHBondContact O-CB 3.26Å; E665-L669 WeakPolarHBondContact O-CG 3.24Å; E665-L669 PolarHBondContact O-N 2.86Å
666Y80.7Confident85.6Confident134 Ų13455.4 Ų55.453%0.52526%0.26SS..Hα-helixtrans-59.5-39.7178.3-179.9-96.3000111.6N664 L669 E670N664-Y666 VanDerWaalsContact C-N 3.26Å; N664-Y666 PolarHBondContact O-N 3.3Å; N664-Y666 VanDerWaalsContact OD1-CB 3.26Å; N664-Y666 WeakPolarHBondContact OD1-CB 3.45Å; N664-Y666 PolarHBondContact OD1-N 3.09Å; Y666-L669 PolarHBondContact O-N 2.64Å; Y666-E670 HydrophobicContact CD1-CG 4.42Å; Y666-E670 HydrophobicContact CD2-CG 3.82Å; Y666-E670 HydrophobicContact CE1-CG 4.14Å; Y666-E670 HydrophobicContact CE2-CG 3.5Å; Y666-E670 HydrophobicContact CG-CG 4.28Å; Y666-E670 WeakPolarHBondContact O-CB 3.29Å; Y666-E670 WeakPolarHBondContact O-CG 3.32Å; Y666-E670 PolarHBondContact O-N 2.79Å
667E84.1Confident85.2Confident39 Ų3956.3 Ų56.318%0.18227%0.269CS..Hα-helixtrans-61.7-46.3177.1167.7169.3-145.500111.3N664 E665 K671 Y718N664-E667 HydrophobicContact CB-CB 4.33Å; N664-E667 WeakPolarHBondContact O-CB 3.21Å; N664-E667 PolarHBondContact O-N 2.95Å; N664-E667 VanDerWaalsContact O-N 3.12Å; E665-E667 VanDerWaalsContact C-N 3.27Å; E665-E667 PolarHBondContact O-N 2.97Å; E667-K671 HydrophobicContact CG-CD 4.25Å; E667-K671 WeakPolarHBondContact O-CA 3.31Å; E667-K671 WeakPolarHBondContact O-CB 3.12Å; E667-K671 PolarHBondContact O-N 3.02Å; E667-Y718 HydrophobicContact CG-CE1 3.68Å; E667-Y718 WeakPolarHBondContact CG-OH 3.19Å; E667-Y718 WeakPolarHBondContact OE1-CE1 3.38Å
668L88.7Confident84.3Confident1 Ų158.8 Ų58.81%0.00529%0.288CS..Hα-helixtrans-71-35.3178.3-60.9-172.6000113.2L639 L657 W663 N664 E665 A672 F674 V684 Y718L639-L668 HydrophobicContact CD2-CD1 3.87Å; L657-L668 HydrophobicContact CD2-CB 3.89Å; L657-L668 HydrophobicContact CD2-CD1 4.05Å; W663-L668 HydrophobicContact CB-CD1 4.49Å; W663-L668 HydrophobicContact CB-CD2 4.22Å; W663-L668 HydrophobicContact CB-CG 4.21Å; W663-L668 HydrophobicContact CD2-CD2 4.47Å; W663-L668 HydrophobicContact CE3-CD1 4.09Å; W663-L668 HydrophobicContact CE3-CD2 4.46Å; W663-L668 HydrophobicContact CG-CD2 4.39Å; N664-L668 PolarHBondContact O-N 2.95Å; E665-L668 PolarHBondContact O-N 3.13Å; L668-A672 HydrophobicContact CD2-CB 4.4Å; L668-A672 WeakPolarHBondContact O-CB 3.3Å; L668-A672 PolarHBondContact O-N 3.29Å; L668-F674 HydrophobicContact CB-CE2 4.31Å; L668-F674 HydrophobicContact CB-CZ 4.43Å; L668-V684 HydrophobicContact CD2-CG1 4.13Å; L668-Y718 HydrophobicContact CD2-CD1 3.6Å; L668-Y718 HydrophobicContact CD2-CD2 3.72Å; L668-Y718 HydrophobicContact CD2-CE1 3.88Å; L668-Y718 HydrophobicContact CD2-CE2 3.98Å; L668-Y718 HydrophobicContact CD2-CG 3.49Å; L668-Y718 VanDerWaalsContact CD2-CG 3.49Å
669L85.8Confident83.6Confident58 Ų5856.5 Ų56.530%0.30428%0.28SS..Hα-helixtrans-70.9-44-178.2-73.2171.1000112.3K654 L657 E665 Y666K654-L669 HydrophobicContact CB-CD2 4.5Å; K654-L669 PolarHBondContact NZ-O 3.2Å; K654-L669 WeakPolarHBondContact O-CD2 3.34Å; L657-L669 HydrophobicContact CB-CD2 4.21Å; L657-L669 HydrophobicContact CD2-CD2 4.45Å; L657-L669 HydrophobicContact CD2-CG 4.44Å; E665-L669 HydrophobicContact CB-CD1 4.43Å; E665-L669 WeakPolarHBondContact O-CB 3.26Å; E665-L669 WeakPolarHBondContact O-CG 3.24Å; E665-L669 PolarHBondContact O-N 2.86Å; Y666-L669 PolarHBondContact O-N 2.64Å
670E83Confident83.2Confident91 Ų9155.9 Ų55.943%0.42527%0.274SS..Hα-helixtrans-90-41.7-174.1-65.3-58.1133.400113Y666 Y690Y666-E670 HydrophobicContact CD1-CG 4.42Å; Y666-E670 HydrophobicContact CD2-CG 3.82Å; Y666-E670 HydrophobicContact CE1-CG 4.14Å; Y666-E670 HydrophobicContact CE2-CG 3.5Å; Y666-E670 HydrophobicContact CG-CG 4.28Å; Y666-E670 WeakPolarHBondContact O-CB 3.29Å; Y666-E670 WeakPolarHBondContact O-CG 3.32Å; Y666-E670 PolarHBondContact O-N 2.79Å; E670-Y690 HydrophobicContact CB-CD2 4.41Å; E670-Y690 HydrophobicContact CB-CE2 3.96Å; E670-Y690 WeakPolarHBondContact O-CD2 3.43Å
671K84.5Confident83Confident30 Ų3055.3 Ų55.313%0.1327%0.27CS..Hα-helixtrans-101.4-7-169.5-49.4-178175.9-178.30114.1E667 F686 D687 Y690 Y773E667-K671 HydrophobicContact CG-CD 4.25Å; E667-K671 WeakPolarHBondContact O-CA 3.31Å; E667-K671 WeakPolarHBondContact O-CB 3.12Å; E667-K671 PolarHBondContact O-N 3.02Å; K671-F686 HydrophobicContact CB-CD2 4.3Å; K671-F686 HydrophobicContact CB-CE2 4.16Å; K671-F686 WeakPolarHBondContact O-CD2 3.23Å; K671-D687 PolarHBondContact O-N 3.3Å; K671-Y690 HydrophobicContact CB-CD1 4.37Å; K671-Y690 HydrophobicContact CB-CG 4.31Å; K671-Y690 HydrophobicContact CD-CD1 4.4Å; K671-Y690 HydrophobicContact CD-CE1 4.04Å; K671-Y690 HydrophobicContact CG-CD1 3.87Å; K671-Y690 HydrophobicContact CG-CD2 4.12Å; K671-Y690 HydrophobicContact CG-CE1 3.72Å; K671-Y690 HydrophobicContact CG-CE2 3.98Å; K671-Y690 HydrophobicContact CG-CG 4.06Å; K671-Y773 WeakPolarHBondContact CD-OH 3.27Å; K671-Y773 WeakPolarHBondContact CE-OH 3.3Å; K671-Y773 PolarHBondContact NZ-OH 3.34Å
672A90.1Very high83.4Confident0 Ų049.3 Ų49.30%025%0.246CC..EExtended strand (participates in β ladder)trans-117.6155.3-172.600000113.8L668 F674 V684 V685 Y718L668-A672 HydrophobicContact CD2-CB 4.4Å; L668-A672 WeakPolarHBondContact O-CB 3.3Å; L668-A672 PolarHBondContact O-N 3.29Å; A672-F674 HydrophobicContact CB-CE2 4.47Å; A672-V684 HydrophobicContact CB-CG1 3.78Å; A672-V685 CarbonylContact C-O 3.53Å; A672-V685 VanDerWaalsContact CA-O 3.23Å; A672-V685 WeakPolarHBondContact CA-O 3.01Å; A672-V685 WeakPolarHBondContact CB-O 3.42Å; A672-Y718 HydrophobicContact CB-CD2 3.9Å; A672-Y718 HydrophobicContact CB-CE2 3.43Å; A672-Y718 VanDerWaalsContact CB-CE2 3.43Å
673K90.2Very high83.7Confident120 Ų12047.8 Ų47.852%0.52224%0.237SC..EExtended strand (participates in β ladder)trans-116.2127171.4-171.9174.8-177.9179.50109.4V685 D687K673-V685 HydrophobicContact CB-CG2 4.22Å; K673-V685 PolarHBondContact N-O 2.98Å; K673-V685 PolarHBondContact O-N 3.29Å; K673-D687 HydrophobicContact CB-CB 4.41Å
674F92.7Very high84.1Confident30 Ų3047.5 Ų47.513%0.13224%0.235CC..EExtended strand (participates in β ladder)trans-91.1127.6176.9-77.5-125.9000108.4L639 F641 F652 K654 L657 L668 A672 V684L639-F674 HydrophobicContact CD1-CE1 4.41Å; F641-F674 HydrophobicContact CE1-CD1 4.34Å; F641-F674 AromaticContact CE1-CE1 3.82Å; F641-F674 HydrophobicContact CE1-CE1 3.82Å; F641-F674 HydrophobicContact CZ-CD1 4.49Å; F641-F674 AromaticContact CZ-CE1 3.86Å; F641-F674 HydrophobicContact CZ-CE1 3.86Å; F652-F674 HydrophobicContact CD1-CD1 4.03Å; F652-F674 HydrophobicContact CE1-CB 4.2Å; F652-F674 AromaticContact CE1-CD1 3.54Å; F652-F674 HydrophobicContact CE1-CD1 3.54Å; F652-F674 HydrophobicContact CE1-CE1 4.34Å; F652-F674 HydrophobicContact CE1-CG 4.26Å; F652-F674 HydrophobicContact CE2-CD1 4.38Å; F652-F674 HydrophobicContact CE2-CE1 4.47Å; F652-F674 AromaticContact CZ-CD1 3.75Å; F652-F674 HydrophobicContact CZ-CD1 3.75Å; F652-F674 HydrophobicContact CZ-CE1 4.09Å; K654-F674 HydrophobicContact CB-CD2 3.6Å; K654-F674 HydrophobicContact CB-CE2 3.84Å; K654-F674 HydrophobicContact CB-CG 4Å; K654-F674 HydrophobicContact CB-CZ 4.41Å; L657-F674 HydrophobicContact CD2-CZ 4.17Å; L668-F674 HydrophobicContact CB-CE2 4.31Å; L668-F674 HydrophobicContact CB-CZ 4.43Å; A672-F674 HydrophobicContact CB-CE2 4.47Å; F674-V684 HydrophobicContact CD1-CG2 3.94Å; F674-V684 HydrophobicContact CD2-CG1 3.87Å; F674-V684 HydrophobicContact CD2-CG2 4.29Å; F674-V684 HydrophobicContact CE1-CG2 3.8Å; F674-V684 HydrophobicContact CE2-CG1 3.52Å; F674-V684 HydrophobicContact CE2-CG2 4.18Å; F674-V684 HydrophobicContact CG-CG2 4.17Å; F674-V684 HydrophobicContact CZ-CG1 3.92Å; F674-V684 HydrophobicContact CZ-CG2 3.92Å
675I87.1Confident84.6Confident37 Ų3743.6 Ų43.619%0.1922%0.215CC..EExtended strand (participates in β ladder)trans-118.4127.7-174.5-58.6177.5000108.7T677 F682 S683 V685I675-T677 HydrophobicContact CG2-CG2 3.78Å; I675-F682 PolarHBondContact O-N 3.38Å; I675-F682 VanDerWaalsContact O-N 3.14Å; I675-S683 PolarHBondContact N-O 3.37Å; I675-S683 PolarHBondContact O-N 3.39Å; I675-S683 VanDerWaalsContact O-N 3.07Å; I675-V685 HydrophobicContact CD1-CG1 4.25Å; I675-V685 HydrophobicContact CD1-CG2 3.51Å; I675-V685 HydrophobicContact CG1-CG2 4.26Å
676L84.7Confident84.8Confident69 Ų6941.4 Ų41.436%0.36121%0.205SC..EExtended strand (participates in β ladder)trans-13289.5174.4-173.166.5000108.2Y649 A681 F682Y649-L676 WeakPolarHBondContact O-CD2 3.36Å; L676-A681 HydrophobicContact CD1-CB 4.5Å; L676-F682 HydrophobicContact CD1-CD1 3.55Å; L676-F682 HydrophobicContact CD1-CE1 3.52Å; L676-F682 HydrophobicContact CD1-CG 4.29Å; L676-F682 HydrophobicContact CD1-CZ 4.27Å
677T79.1Confident85Confident63 Ų6336.5 Ų36.539%0.38719%0.188SC..  trans-123171.1176.271.30000110.6I675 N679 E680 A681I675-T677 HydrophobicContact CG2-CG2 3.78Å; T677-N679 VanDerWaalsContact C-N 3.28Å; T677-N679 PolarHBondContact O-N 3.45Å; T677-E680 PolarHBondContact N-O 3.46Å; T677-E680 VanDerWaalsContact N-O 3.09Å; T677-E680 CarbonylContact O-C 3.11Å; T677-E680 PolarHBondContact OG1-N 3.16Å; T677-E680 VanDerWaalsContact OG1-N 3.09Å; T677-E680 PolarHBondContact OG1-O 3.48Å; T677-A681 PolarHBondContact O-N 3.39Å
678S70.5Confident84.4Confident64 Ų6436.8 Ų36.845%0.44819%0.193SC..SBendtrans-64.8-31.1178.361.70000113.2N567N567-S678 VanDerWaalsContact ND2-CA 3.29Å; N567-S678 WeakPolarHBondContact ND2-CA 3.33Å; N567-S678 VanDerWaalsContact ND2-CB 3.34Å; N567-S678 WeakPolarHBondContact ND2-CB 3.34Å; N567-S678 PolarHBondContact ND2-O 2.84Å; N567-S678 WeakPolarHBondContact OD1-CA 3.13Å
679N70.6Confident83.6Confident59 Ų5942.3 Ų42.332%0.31622%0.222SC..SBendtrans-101.4-20.4-173.4-63.74.5000112.1T677 D723T677-N679 VanDerWaalsContact C-N 3.28Å; T677-N679 PolarHBondContact O-N 3.45Å; N679-D723 PolarHBondContact O-N 2.81Å; N679-D723 VanDerWaalsContact O-N 3.14Å
680E70.4Confident83Confident39 Ų3940.8 Ų40.818%0.18221%0.213CC..SBendtrans-136.980.1-178.6-66.8153.8-167.700107.7T677 I721 I729T677-E680 PolarHBondContact N-O 3.46Å; T677-E680 VanDerWaalsContact N-O 3.09Å; T677-E680 CarbonylContact O-C 3.11Å; T677-E680 PolarHBondContact OG1-N 3.16Å; T677-E680 VanDerWaalsContact OG1-N 3.09Å; T677-E680 PolarHBondContact OG1-O 3.48Å; E680-I721 WeakPolarHBondContact CA-O 3.44Å; E680-I729 HydrophobicContact CG-CD1 4.03Å; E680-I729 WeakPolarHBondContact OE1-CD1 3.49Å
681A81.1Confident82.2Confident2 Ų236.8 Ų36.82%0.01719%0.194CC..EExtended strand (participates in β ladder)trans-90.5131.8-176.200000110.5I566 L676 T677 S683 I721I566-A681 HydrophobicContact CB-CB 4.31Å; I566-A681 HydrophobicContact CD1-CB 4.11Å; I566-A681 HydrophobicContact CG2-CB 3.89Å; L676-A681 HydrophobicContact CD1-CB 4.5Å; T677-A681 PolarHBondContact O-N 3.39Å; A681-S683 VanDerWaalsContact C-N 3.34Å; A681-S683 PolarHBondContact O-N 2.88Å; A681-I721 WeakPolarHBondContact O-CB 3.46Å; A681-I721 WeakPolarHBondContact O-CD1 3.45Å
682F91.7Very high80.9Confident0 Ų039.5 Ų39.50%021%0.213CC..EExtended strand (participates in β ladder)trans64.428.6177.9-41.4-63.3000115.9I566 M569 F627 W651 F652 I675 L676 I721 L792 I794I566-F682 HydrophobicContact CG2-CD2 4.28Å; I566-F682 HydrophobicContact CG2-CE2 3.68Å; M569-F682 HydrophobicContact SD-CZ 4.39Å; F627-F682 HydrophobicContact CD2-CB 4.42Å; F627-F682 HydrophobicContact CD2-CG 4.43Å; F627-F682 HydrophobicContact CE2-CB 3.58Å; F627-F682 HydrophobicContact CE2-CD2 4.07Å; F627-F682 AromaticContact CE2-CG 3.86Å; F627-F682 HydrophobicContact CE2-CG 3.86Å; F627-F682 HydrophobicContact CZ-CB 4.14Å; W651-F682 HydrophobicContact CH2-CD1 4.29Å; W651-F682 AromaticContact CH2-CE1 3.97Å; W651-F682 HydrophobicContact CH2-CE1 3.97Å; W651-F682 HydrophobicContact CZ2-CD1 4.18Å; W651-F682 AromaticContact CZ2-CE1 3.42Å; W651-F682 HydrophobicContact CZ2-CE1 3.42Å; W651-F682 VanDerWaalsContact CZ2-CE1 3.42Å; W651-F682 AromaticContact CZ2-CZ 3.85Å; W651-F682 HydrophobicContact CZ2-CZ 3.85Å; F652-F682 HydrophobicContact CB-CD1 3.9Å; F652-F682 HydrophobicContact CB-CE1 4.13Å; F652-F682 HydrophobicContact CD1-CB 4.42Å; F652-F682 AromaticContact CD1-CD1 3.95Å; F652-F682 HydrophobicContact CD1-CD1 3.95Å; F652-F682 HydrophobicContact CD2-CB 4.37Å; F652-F682 AromaticContact CD2-CD1 3.76Å; F652-F682 HydrophobicContact CD2-CD1 3.76Å; F652-F682 HydrophobicContact CD2-CG 4.49Å; F652-F682 VanDerWaalsContact CE1-CA 3.43Å; F652-F682 HydrophobicContact CE1-CB 4.05Å; F652-F682 HydrophobicContact CE1-CD1 4.41Å; F652-F682 HydrophobicContact CE2-CB 3.98Å; F652-F682 HydrophobicContact CE2-CD1 4.23Å; F652-F682 AromaticContact CG-CD1 3.6Å; F652-F682 HydrophobicContact CG-CD1 3.6Å; F652-F682 HydrophobicContact CG-CE1 4.32Å; F652-F682 HydrophobicContact CZ-CB 3.8Å; F652-F682 WeakPolarHBondContact CZ-O 3.4Å; I675-F682 PolarHBondContact O-N 3.38Å; I675-F682 VanDerWaalsContact O-N 3.14Å; L676-F682 HydrophobicContact CD1-CD1 3.55Å; L676-F682 HydrophobicContact CD1-CE1 3.52Å; L676-F682 HydrophobicContact CD1-CG 4.29Å; L676-F682 HydrophobicContact CD1-CZ 4.27Å; F682-I721 HydrophobicContact CB-CD1 3.81Å; F682-I721 HydrophobicContact CD2-CD1 4.37Å; F682-L792 HydrophobicContact CD2-CD2 4.12Å; F682-L792 HydrophobicContact CE2-CD2 4.32Å; F682-I794 HydrophobicContact CE2-CD1 4.09Å; F682-I794 HydrophobicContact CZ-CD1 4Å
683S92.6Very high79.2Confident1 Ų146 Ų461%0.00725%0.247CC..EExtended strand (participates in β ladder)trans-82.6143.4176-64.70000111.7I675 A681 I719 I721I675-S683 PolarHBondContact N-O 3.37Å; I675-S683 PolarHBondContact O-N 3.39Å; I675-S683 VanDerWaalsContact O-N 3.07Å; A681-S683 VanDerWaalsContact C-N 3.34Å; A681-S683 PolarHBondContact O-N 2.88Å; S683-I719 CarbonylContact C-O 2.65Å; S683-I719 WeakPolarHBondContact CA-O 3.5Å; S683-I721 PolarHBondContact OG-N 3.49Å; S683-I721 VanDerWaalsContact OG-N 3.08Å
684V94.5Very high77.6Confident0 Ų041.7 Ų41.70%023%0.23CC..EExtended strand (participates in β ladder)trans-127103.7177.4-173.10000108.3F652 L668 A672 F674 Y718 I719F652-V684 HydrophobicContact CE1-CG2 4.31Å; F652-V684 HydrophobicContact CZ-CG2 3.79Å; L668-V684 HydrophobicContact CD2-CG1 4.13Å; A672-V684 HydrophobicContact CB-CG1 3.78Å; F674-V684 HydrophobicContact CD1-CG2 3.94Å; F674-V684 HydrophobicContact CD2-CG1 3.87Å; F674-V684 HydrophobicContact CD2-CG2 4.29Å; F674-V684 HydrophobicContact CE1-CG2 3.8Å; F674-V684 HydrophobicContact CE2-CG1 3.52Å; F674-V684 HydrophobicContact CE2-CG2 4.18Å; F674-V684 HydrophobicContact CG-CG2 4.17Å; F674-V684 HydrophobicContact CZ-CG1 3.92Å; F674-V684 HydrophobicContact CZ-CG2 3.92Å; V684-Y718 HydrophobicContact CG1-CD2 3.87Å; V684-Y718 HydrophobicContact CG1-CG 4.42Å; V684-Y718 PolarHBondContact O-N 2.8Å; V684-I719 CarbonylContact C-O 3.55Å; V684-I719 HydrophobicContact CB-CB 4.09Å; V684-I719 HydrophobicContact CB-CG1 4.45Å; V684-I719 HydrophobicContact CG2-CB 4.21Å; V684-I719 HydrophobicContact CG2-CD1 4.05Å; V684-I719 HydrophobicContact CG2-CG1 4.47Å; V684-I719 PolarHBondContact N-O 2.84Å; V684-I719 PolarHBondContact O-N 3.01Å
685V90.4Very high75.7Confident14 Ų1446.4 Ų46.49%0.08527%0.266CS..EExtended strand (participates in β ladder)trans-113.5159.9-173.6-60.60000111.3A672 K673 I675 L720A672-V685 CarbonylContact C-O 3.53Å; A672-V685 VanDerWaalsContact CA-O 3.23Å; A672-V685 WeakPolarHBondContact CA-O 3.01Å; A672-V685 WeakPolarHBondContact CB-O 3.42Å; K673-V685 HydrophobicContact CB-CG2 4.22Å; K673-V685 PolarHBondContact N-O 2.98Å; K673-V685 PolarHBondContact O-N 3.29Å; I675-V685 HydrophobicContact CD1-CG1 4.25Å; I675-V685 HydrophobicContact CD1-CG2 3.51Å; I675-V685 HydrophobicContact CG1-CG2 4.26Å; V685-L720 HydrophobicContact CG1-CD1 4.47Å
686F88Confident74.2Confident19 Ų1949.6 Ų49.68%0.08329%0.292CS..EExtended strand (participates in β ladder)trans-64.5137.7174.1-179.6-108.1000111K671 P688 I691 R716 L775 P776K671-F686 HydrophobicContact CB-CD2 4.3Å; K671-F686 HydrophobicContact CB-CE2 4.16Å; K671-F686 WeakPolarHBondContact O-CD2 3.23Å; F686-P688 WeakPolarHBondContact O-CD 3.3Å; F686-I691 HydrophobicContact CE1-CD1 3.77Å; F686-I691 HydrophobicContact CE1-CG1 3.91Å; F686-I691 HydrophobicContact CZ-CD1 4.21Å; F686-I691 HydrophobicContact CZ-CG1 3.83Å; F686-R716 HydrophobicContact CB-CB 4.04Å; F686-R716 PolarHBondContact N-O 3.43Å; F686-L775 HydrophobicContact CD1-CD2 4.5Å; F686-L775 HydrophobicContact CE1-CD2 3.78Å; F686-L775 HydrophobicContact CE2-CD2 3.95Å; F686-L775 HydrophobicContact CZ-CD2 3.46Å; F686-L775 VanDerWaalsContact CZ-CD2 3.46Å; F686-P776 HydrophobicContact CB-CG 3.74Å; F686-P776 HydrophobicContact CD2-CG 3.57Å; F686-P776 HydrophobicContact CE2-CG 4.44Å; F686-P776 HydrophobicContact CG-CG 3.84Å
687D84.2Confident73.1Confident31 Ų3147.5 Ų47.517%0.16628%0.282CS..  trans-91.8109.8174.4-170.6-12.9000110K671 K673 N689 Y690K671-D687 PolarHBondContact O-N 3.3Å; K673-D687 HydrophobicContact CB-CB 4.41Å; D687-N689 PolarHBondContact O-N 3.4Å; D687-N689 VanDerWaalsContact O-N 3.1Å; D687-N689 WeakPolarHBondContact OD1-CB 3.39Å; D687-N689 PolarHBondContact OD1-N 2.58Å; D687-N689 PolarHBondContact OD1-ND2 3.46Å; D687-Y690 WeakPolarHBondContact O-CB 3.32Å; D687-Y690 PolarHBondContact O-N 3.3Å; D687-Y690 VanDerWaalsContact O-N 3.08Å
688P72Confident72.4Confident44 Ų4449 Ų4929%0.28629%0.287SS..G310 helixtrans-60.3-24-179.9-21.232.9000113.4F686 Y690 I691 I710F686-P688 WeakPolarHBondContact O-CD 3.3Å; P688-Y690 PolarHBondContact O-N 3.5Å; P688-I691 WeakPolarHBondContact O-CB 3.44Å; P688-I691 PolarHBondContact O-N 2.92Å; P688-I710 HydrophobicContact CG-CD1 4.04Å; P688-I710 HydrophobicContact CG-CG1 4.46Å
689N72.6Confident72.3Confident117 Ų11753.5 Ų53.563%0.62630%0.295SS*.G310 helixtrans-67-23.1179.7-60.9-59.9000112.5D687 I691 V692D687-N689 PolarHBondContact O-N 3.4Å; D687-N689 VanDerWaalsContact O-N 3.1Å; D687-N689 WeakPolarHBondContact OD1-CB 3.39Å; D687-N689 PolarHBondContact OD1-N 2.58Å; D687-N689 PolarHBondContact OD1-ND2 3.46Å; N689-I691 PolarHBondContact O-N 3.33Å; N689-V692 WeakPolarHBondContact O-CB 3.32Å; N689-V692 PolarHBondContact O-N 3.03Å
690Y72.2Confident72.2Confident27 Ų2756.1 Ų56.111%0.10631%0.309CS..G310 helixtrans-61.5-30.6176.8-177.2-96.2000112.2E670 K671 D687 P688 V692 L693 L694 Y773E670-Y690 HydrophobicContact CB-CD2 4.41Å; E670-Y690 HydrophobicContact CB-CE2 3.96Å; E670-Y690 WeakPolarHBondContact O-CD2 3.43Å; K671-Y690 HydrophobicContact CB-CD1 4.37Å; K671-Y690 HydrophobicContact CB-CG 4.31Å; K671-Y690 HydrophobicContact CD-CD1 4.4Å; K671-Y690 HydrophobicContact CD-CE1 4.04Å; K671-Y690 HydrophobicContact CG-CD1 3.87Å; K671-Y690 HydrophobicContact CG-CD2 4.12Å; K671-Y690 HydrophobicContact CG-CE1 3.72Å; K671-Y690 HydrophobicContact CG-CE2 3.98Å; K671-Y690 HydrophobicContact CG-CG 4.06Å; D687-Y690 WeakPolarHBondContact O-CB 3.32Å; D687-Y690 PolarHBondContact O-N 3.3Å; D687-Y690 VanDerWaalsContact O-N 3.08Å; P688-Y690 PolarHBondContact O-N 3.5Å; Y690-V692 PolarHBondContact O-N 3.01Å; Y690-V692 VanDerWaalsContact O-N 3.16Å; Y690-L693 PolarHBondContact O-N 3.25Å; Y690-L693 VanDerWaalsContact O-N 3.11Å; Y690-L694 HydrophobicContact CD1-CD1 4.05Å; Y690-L694 HydrophobicContact CD1-CG 4.39Å; Y690-L694 HydrophobicContact CE1-CD1 3.77Å; Y690-L694 HydrophobicContact CE1-CD2 3.82Å; Y690-L694 HydrophobicContact CE1-CG 3.95Å; Y690-Y773 WeakPolarHBondContact CD1-OH 3.18Å; Y690-Y773 AromaticContact CE1-CE2 3.72Å; Y690-Y773 HydrophobicContact CE1-CE2 3.72Å; Y690-Y773 AromaticContact CE1-CZ 3.63Å; Y690-Y773 WeakPolarHBondContact CE1-OH 3.48Å
691I66.5Low72.1Confident7 Ų755.8 Ų55.84%0.03631%0.31CS..G310 helixtrans-58.4-32.7179.3-61.1164.3000111.1F686 P688 N689 L693 L694 V702 L705F686-I691 HydrophobicContact CE1-CD1 3.77Å; F686-I691 HydrophobicContact CE1-CG1 3.91Å; F686-I691 HydrophobicContact CZ-CD1 4.21Å; F686-I691 HydrophobicContact CZ-CG1 3.83Å; P688-I691 WeakPolarHBondContact O-CB 3.44Å; P688-I691 PolarHBondContact O-N 2.92Å; N689-I691 PolarHBondContact O-N 3.33Å; I691-L693 VanDerWaalsContact C-N 3.28Å; I691-L693 PolarHBondContact O-N 2.82Å; I691-L694 PolarHBondContact O-N 3.18Å; I691-V702 HydrophobicContact CG2-CB 4.12Å; I691-V702 HydrophobicContact CG2-CG1 3.84Å; I691-V702 HydrophobicContact CG2-CG2 3.81Å; I691-L705 HydrophobicContact CD1-CB 3.62Å; I691-L705 HydrophobicContact CD1-CD1 3.84Å; I691-L705 HydrophobicContact CD1-CG 4.27Å; I691-L705 HydrophobicContact CG1-CD1 4.34Å; I691-L705 HydrophobicContact CG2-CD1 4.12Å
692V58.6Low71.3Confident87 Ų8756.3 Ų56.353%0.52731%0.313SS..G310 helixtrans-69.3-25.4-177.5-1760000112.8N689 Y690 L694N689-V692 WeakPolarHBondContact O-CB 3.32Å; N689-V692 PolarHBondContact O-N 3.03Å; Y690-V692 PolarHBondContact O-N 3.01Å; Y690-V692 VanDerWaalsContact O-N 3.16Å; V692-L694 VanDerWaalsContact C-N 3.3Å
693L54.4Low70.2Confident135 Ų13560.2 Ų60.271%0.70733%0.332SS*.G310 helixtrans-81.5-10.8-178.5-70.2165.6000113Y690 I691 S695Y690-L693 PolarHBondContact O-N 3.25Å; Y690-L693 VanDerWaalsContact O-N 3.11Å; I691-L693 VanDerWaalsContact C-N 3.28Å; I691-L693 PolarHBondContact O-N 2.82Å; L693-S695 PolarHBondContact O-N 3.18Å
694L55.6Low69.1Low31 Ų3166.9 Ų66.916%0.16236%0.36CS..  trans-89.391.8-176.9-61.4169.1000109.6Y690 I691 V692 S696 V697 Y773Y690-L694 HydrophobicContact CD1-CD1 4.05Å; Y690-L694 HydrophobicContact CD1-CG 4.39Å; Y690-L694 HydrophobicContact CE1-CD1 3.77Å; Y690-L694 HydrophobicContact CE1-CD2 3.82Å; Y690-L694 HydrophobicContact CE1-CG 3.95Å; I691-L694 PolarHBondContact O-N 3.18Å; V692-L694 VanDerWaalsContact C-N 3.3Å; L694-S696 PolarHBondContact O-N 3.12Å; L694-V697 HydrophobicContact CB-CG2 3.86Å; L694-V697 HydrophobicContact CD1-CG2 4.21Å; L694-V697 PolarHBondContact O-N 3.4Å; L694-Y773 HydrophobicContact CD1-CD1 4.03Å; L694-Y773 HydrophobicContact CD1-CD2 3.76Å; L694-Y773 HydrophobicContact CD1-CE1 3.82Å; L694-Y773 HydrophobicContact CD1-CE2 3.56Å; L694-Y773 HydrophobicContact CD1-CG 4Å; L694-Y773 HydrophobicContact CD2-CD2 4.33Å; L694-Y773 HydrophobicContact CD2-CE2 4.17Å
695S53.8Low67.7Low129 Ų12968.1 Ų68.190%0.90237%0.367SS*.THydrogen-bonded Turntrans-59.6-13.1178.158.40000114.7L693L693-S695 PolarHBondContact O-N 3.18Å
696S55.7Low66.4Low103 Ų10372.1 Ų72.172%0.7238%0.383SS*.THydrogen-bonded Turntrans-95.8-7.2-174.157.40000115.1L694L694-S696 PolarHBondContact O-N 3.12Å
697V60.2Low65.2Low25 Ų2575.2 Ų75.215%0.15241%0.407CS..SBendtrans-92.7131.9-178.1-176.50000109.5L694 Y699 T701 V702L694-V697 HydrophobicContact CB-CG2 3.86Å; L694-V697 HydrophobicContact CD1-CG2 4.21Å; L694-V697 PolarHBondContact O-N 3.4Å; V697-Y699 PolarHBondContact O-N 3.03Å; V697-T701 HydrophobicContact CG1-CG2 3.89Å; V697-V702 HydrophobicContact CB-CG2 3.96Å; V697-V702 HydrophobicContact CG1-CG2 3.8Å
698D65.9Low63.9Low94 Ų9475.7 Ų75.750%0.50341%0.408SS..  trans-52.5133.1177.1175.530000111N700 T701 V702D698-N700 PolarHBondContact O-N 3.15Å; D698-N700 VanDerWaalsContact O-N 3.17Å; D698-N700 WeakPolarHBondContact OD2-CB 3.17Å; D698-T701 WeakPolarHBondContact O-CA 3.18Å; D698-T701 WeakPolarHBondContact O-CB 3.33Å; D698-T701 PolarHBondContact O-N 3.02Å; D698-V702 PolarHBondContact O-N 2.89Å
699Y67.2Low63.1Low159 Ų15983.5 Ų83.562%0.62443%0.432SS*.Hα-helixtrans-53.5-39.3-176.9179.6-91.5000111.9V697 T701 V702 E703V697-Y699 PolarHBondContact O-N 3.03Å; Y699-T701 VanDerWaalsContact C-N 3.29Å; Y699-T701 PolarHBondContact O-N 2.77Å; Y699-V702 PolarHBondContact O-N 2.86Å; Y699-E703 HydrophobicContact CD1-CG 4.21Å; Y699-E703 HydrophobicContact CE1-CG 3.62Å; Y699-E703 PolarHBondContact O-N 2.84Å
700N69.6Low62.6Low114 Ų11483.9 Ų83.961%0.6143%0.433SS*.Hα-helixtrans-64.3-35.2177.7-66.2-31.6000112.2D698 K704D698-N700 PolarHBondContact O-N 3.15Å; D698-N700 VanDerWaalsContact O-N 3.17Å; D698-N700 WeakPolarHBondContact OD2-CB 3.17Å; N700-K704 VanDerWaalsContact O-CB 3.32Å; N700-K704 WeakPolarHBondContact O-CB 3.46Å; N700-K704 PolarHBondContact O-N 3.3Å
701T67.1Low62.6Low33 Ų3385.8 Ų85.820%0.20245%0.445CS..Hα-helixtrans-70-40.8175.7-58.20000110.8V697 D698 Y699 K704 L705 L771V697-T701 HydrophobicContact CG1-CG2 3.89Å; D698-T701 WeakPolarHBondContact O-CA 3.18Å; D698-T701 WeakPolarHBondContact O-CB 3.33Å; D698-T701 PolarHBondContact O-N 3.02Å; Y699-T701 VanDerWaalsContact C-N 3.29Å; Y699-T701 PolarHBondContact O-N 2.77Å; T701-K704 PolarHBondContact O-N 2.86Å; T701-L705 HydrophobicContact CG2-CD1 4.1Å; T701-L705 HydrophobicContact CG2-CG 4.48Å; T701-L705 WeakPolarHBondContact O-CG 3.21Å; T701-L705 PolarHBondContact O-N 2.83Å; T701-L771 HydrophobicContact CG2-CD1 4.41Å; T701-L771 HydrophobicContact CG2-CD2 3.81Å
702V65.3Low63Low13 Ų1387.5 Ų87.58%0.07946%0.457CS..Hα-helixtrans-62.4-45.8176174.30000111.3I691 V697 D698 Y699 L705 K706I691-V702 HydrophobicContact CG2-CB 4.12Å; I691-V702 HydrophobicContact CG2-CG1 3.84Å; I691-V702 HydrophobicContact CG2-CG2 3.81Å; V697-V702 HydrophobicContact CB-CG2 3.96Å; V697-V702 HydrophobicContact CG1-CG2 3.8Å; D698-V702 PolarHBondContact O-N 2.89Å; Y699-V702 PolarHBondContact O-N 2.86Å; V702-L705 PolarHBondContact O-N 2.83Å; V702-K706 HydrophobicContact CG1-CD 4.2Å; V702-K706 WeakPolarHBondContact O-CB 3.24Å; V702-K706 WeakPolarHBondContact O-CG 3.37Å; V702-K706 PolarHBondContact O-N 2.81Å
703E69Low63.8Low82 Ų8289.1 Ų89.138%0.38346%0.459SS..Hα-helixtrans-62.1-43.7174.7-85.6-66.2131.300111.5Y699 L705 K706 S707Y699-E703 HydrophobicContact CD1-CG 4.21Å; Y699-E703 HydrophobicContact CE1-CG 3.62Å; Y699-E703 PolarHBondContact O-N 2.84Å; E703-L705 PolarHBondContact O-N 2.79Å; E703-K706 PolarHBondContact O-N 2.89Å; E703-S707 VanDerWaalsContact O-CB 3.27Å; E703-S707 WeakPolarHBondContact O-CB 3.38Å; E703-S707 PolarHBondContact O-N 2.84Å; E703-S707 PolarHBondContact O-OG 2.76Å
704K68.1Low64.9Low140 Ų14085.3 Ų85.361%0.60944%0.436SS*.Hα-helixtrans-57.2-49.2175-172.3177.1179.3-179.70111.3N700 T701 K706 S707 E708N700-K704 VanDerWaalsContact O-CB 3.32Å; N700-K704 WeakPolarHBondContact O-CB 3.46Å; N700-K704 PolarHBondContact O-N 3.3Å; T701-K704 PolarHBondContact O-N 2.86Å; K704-K706 PolarHBondContact O-N 2.84Å; K704-S707 PolarHBondContact O-N 3.21Å; K704-S707 PolarHBondContact O-OG 3.47Å; K704-E708 PolarHBondContact O-N 2.88Å
705L65.1Low66.1Low26 Ų2684.7 Ų84.714%0.13643%0.433CS..Hα-helixtrans-67.2-32.4179.2-69.3168.7000113.5I691 T701 V702 E703 L775I691-L705 HydrophobicContact CD1-CB 3.62Å; I691-L705 HydrophobicContact CD1-CD1 3.84Å; I691-L705 HydrophobicContact CD1-CG 4.27Å; I691-L705 HydrophobicContact CG1-CD1 4.34Å; I691-L705 HydrophobicContact CG2-CD1 4.12Å; T701-L705 HydrophobicContact CG2-CD1 4.1Å; T701-L705 HydrophobicContact CG2-CG 4.48Å; T701-L705 WeakPolarHBondContact O-CG 3.21Å; T701-L705 PolarHBondContact O-N 2.83Å; V702-L705 PolarHBondContact O-N 2.83Å; E703-L705 PolarHBondContact O-N 2.79Å; L705-L775 HydrophobicContact CD1-CD1 4.19Å; L705-L775 HydrophobicContact CD2-CD1 3.82Å
706K64.2Low67.7Low99 Ų9981 Ų8143%0.4340%0.4SS..Hα-helixtrans-72-32172.7-76.1177.2-1791740112.6V702 E703 K704 E708V702-K706 HydrophobicContact CG1-CD 4.2Å; V702-K706 WeakPolarHBondContact O-CB 3.24Å; V702-K706 WeakPolarHBondContact O-CG 3.37Å; V702-K706 PolarHBondContact O-N 2.81Å; E703-K706 PolarHBondContact O-N 2.89Å; K704-K706 PolarHBondContact O-N 2.84Å; K706-E708 VanDerWaalsContact C-N 3.35Å
707S61.6Low69.3Low83 Ų8376.1 Ų76.158%0.5837%0.366SS*.Hα-helixtrans-76.6-23.3179.777.20000112.9E703 K704 R709E703-S707 VanDerWaalsContact O-CB 3.27Å; E703-S707 WeakPolarHBondContact O-CB 3.38Å; E703-S707 PolarHBondContact O-N 2.84Å; E703-S707 PolarHBondContact O-OG 2.76Å; K704-S707 PolarHBondContact O-N 3.21Å; K704-S707 PolarHBondContact O-OG 3.47Å; S707-R709 PolarHBondContact O-N 2.89Å
708E58Low70.9Confident42 Ų4275 Ų7520%0.19636%0.359CS..SBendtrans-58.7101.9165.9-71.3-179.7-170.900107.4K704 K706 I710 F714K704-E708 PolarHBondContact O-N 2.88Å; K706-E708 VanDerWaalsContact C-N 3.35Å; E708-I710 PolarHBondContact O-N 2.84Å; E708-F714 HydrophobicContact CB-CB 4.13Å; E708-F714 HydrophobicContact CB-CD1 4.27Å; E708-F714 HydrophobicContact CB-CD2 4.49Å; E708-F714 HydrophobicContact CB-CG 4.04Å; E708-F714 HydrophobicContact CG-CB 4.48Å; E708-F714 HydrophobicContact CG-CD1 3.71Å; E708-F714 HydrophobicContact CG-CD2 4.49Å; E708-F714 HydrophobicContact CG-CE1 4.11Å; E708-F714 HydrophobicContact CG-CG 3.97Å; E708-F714 VanDerWaalsContact OE2-CD1 3.27Å; E708-F714 WeakPolarHBondContact OE2-CD1 3.44Å
709R55.2Low72.2Confident208 Ų20870.5 Ų70.579%0.78534%0.335SS*.  trans-57143.2168.7-73.1-177.2176.4178.80.1107S707 D711S707-R709 PolarHBondContact O-N 2.89Å; R709-D711 PolarHBondContact O-N 2.85Å
710I62.4Low73.4Confident124 Ų12463 Ų6364%0.63631%0.305SS*.SBendtrans-70.275.2170.7-52174.9000107.4P688 E708 L715P688-I710 HydrophobicContact CG-CD1 4.04Å; P688-I710 HydrophobicContact CG-CG1 4.46Å; E708-I710 PolarHBondContact O-N 2.84Å; I710-L715 HydrophobicContact CG2-CD1 3.5Å
711D70.8Confident74.5Confident68 Ų6857.6 Ų57.636%0.36428%0.276SS..  trans-105.7175.5172.865.832.6000109.7R709 E713 F714 L715R709-D711 PolarHBondContact O-N 2.85Å; D711-E713 PolarHBondContact O-N 3.15Å; D711-E713 PolarHBondContact OD1-N 2.77Å; D711-F714 PolarHBondContact O-N 2.75Å; D711-F714 WeakPolarHBondContact OD1-CD2 3.36Å; D711-F714 PolarHBondContact OD1-N 3.02Å; D711-F714 VanDerWaalsContact OD1-N 3.13Å; D711-L715 WeakPolarHBondContact O-CB 3.35Å; D711-L715 PolarHBondContact O-N 3.49Å
712C75.2Confident75.5Confident43 Ų4356 Ų5629%0.29127%0.266SS..THydrogen-bonded Turntrans-54.7-34.4-177.9-69.40000113.5C732 W734C712-C732 VanDerWaalsContact CA-SG 3.59Å; C712-C732 HydrophobicContact CB-CB 3.56Å; C712-C732 WeakPolarHBondContact CB-SG 3.47Å; C712-C732 WeakPolarHBondContact SG-CA 3.39Å; C712-C732 WeakPolarHBondContact SG-CB 3.23Å; C712-C732 CovalentContact SG-SG 2.02Å; C712-C732 PolarHBondContact SG-SG 3.26Å; C712-W734 PolarHBondContact O-NE1 2.89Å
713E75.2Confident76.6Confident120 Ų12055.6 Ų55.656%0.56126%0.264SS*.THydrogen-bonded Turntrans-78.8-33.7-173.3-167.7-177.6161.500111.8D711 S780D711-E713 PolarHBondContact O-N 3.15Å; D711-E713 PolarHBondContact OD1-N 2.77Å; E713-S780 PolarHBondContact O-OG 2.82Å
714F76.9Confident77.4Confident55 Ų5552.6 Ų52.624%0.24125%0.252CS..THydrogen-bonded Turntrans-102.9-4-175.2-59.2-77.7000114.5E708 D711 R716 K778E708-F714 HydrophobicContact CB-CB 4.13Å; E708-F714 HydrophobicContact CB-CD1 4.27Å; E708-F714 HydrophobicContact CB-CD2 4.49Å; E708-F714 HydrophobicContact CB-CG 4.04Å; E708-F714 HydrophobicContact CG-CB 4.48Å; E708-F714 HydrophobicContact CG-CD1 3.71Å; E708-F714 HydrophobicContact CG-CD2 4.49Å; E708-F714 HydrophobicContact CG-CE1 4.11Å; E708-F714 HydrophobicContact CG-CG 3.97Å; E708-F714 VanDerWaalsContact OE2-CD1 3.27Å; E708-F714 WeakPolarHBondContact OE2-CD1 3.44Å; D711-F714 PolarHBondContact O-N 2.75Å; D711-F714 WeakPolarHBondContact OD1-CD2 3.36Å; D711-F714 PolarHBondContact OD1-N 3.02Å; D711-F714 VanDerWaalsContact OD1-N 3.13Å; F714-R716 PolarHBondContact O-N 3.04Å; F714-K778 VanDerWaalsContact CE1-NZ 3.3Å
715L82.5Confident77.9Confident19 Ų1947.9 Ų47.910%0.09924%0.236CC..  trans-59.9119.5178.6-171.768.2000111.7I710 D711 L720 I729 K778 F779I710-L715 HydrophobicContact CG2-CD1 3.5Å; D711-L715 WeakPolarHBondContact O-CB 3.35Å; D711-L715 PolarHBondContact O-N 3.49Å; L715-L720 HydrophobicContact CD2-CD1 4.41Å; L715-L720 HydrophobicContact CD2-CD2 4.09Å; L715-I729 HydrophobicContact CD2-CD1 3.92Å; L715-I729 HydrophobicContact CD2-CG1 4.3Å; L715-K778 WeakPolarHBondContact O-CA 3.43Å; L715-F779 HydrophobicContact CB-CD2 4.49Å; L715-F779 HydrophobicContact CD2-CD2 4.11Å; L715-F779 HydrophobicContact CG-CD2 3.91Å; L715-F779 HydrophobicContact CG-CE2 4.41Å; L715-F779 WeakPolarHBondContact O-CD2 3.33Å; L715-F779 PolarHBondContact O-N 3.2Å
716R87.1Confident78.5Confident52 Ų5253.5 Ų53.520%0.19626%0.26CS..BIsolated β-bridgetrans-117.6149.1178.4-66.4169.3-176-93.16.8111.1F686 F714 P776 P777 K778F686-R716 HydrophobicContact CB-CB 4.04Å; F686-R716 PolarHBondContact N-O 3.43Å; F714-R716 PolarHBondContact O-N 3.04Å; R716-P776 HydrophobicContact CB-CG 4.25Å; R716-P776 PolarHBondContact NH1-O 3.27Å; R716-P777 WeakPolarHBondContact CA-O 3.27Å; R716-K778 HydrophobicContact CG-CB 4.31Å; R716-K778 HydrophobicContact CG-CG 3.62Å; R716-K778 VanDerWaalsContact NH2-CE 3.33Å
717G89.1Confident79.1Confident0 Ų048.8 Ų48.80%024%0.239CC..EExtended strand (participates in β ladder)trans170.4-163.6177.200000113.6T760 P777 F779G717-T760 WeakPolarHBondContact O-CG2 3.24Å; G717-T760 PolarHBondContact O-OG1 2.97Å; G717-P777 PolarHBondContact N-O 2.93Å; G717-F779 VanDerWaalsContact C-CZ 3.47Å; G717-F779 VanDerWaalsContact CA-CE2 3.45Å; G717-F779 VanDerWaalsContact N-CE2 3.31Å
718Y93Very high79.8Confident1 Ų148.1 Ų48.10%0.00424%0.239CC..EExtended strand (participates in β ladder)trans-118.4-50.1-166.8-50.5-86.2000110.2W663 E667 L668 A672 V684 Y759 T760 P776W663-Y718 AromaticContact CD1-CD1 3.62Å; W663-Y718 HydrophobicContact CD2-CD1 4.13Å; W663-Y718 AromaticContact CE2-CD1 3.96Å; W663-Y718 AromaticContact CG-CD1 3.93Å; W663-Y718 HydrophobicContact CG-CD1 3.93Å; W663-Y718 WeakPolarHBondContact CH2-O 3.45Å; W663-Y718 WeakPolarHBondContact CZ2-O 3.47Å; W663-Y718 AromaticContact NE1-CD1 3.65Å; E667-Y718 HydrophobicContact CG-CE1 3.68Å; E667-Y718 WeakPolarHBondContact CG-OH 3.19Å; E667-Y718 WeakPolarHBondContact OE1-CE1 3.38Å; L668-Y718 HydrophobicContact CD2-CD1 3.6Å; L668-Y718 HydrophobicContact CD2-CD2 3.72Å; L668-Y718 HydrophobicContact CD2-CE1 3.88Å; L668-Y718 HydrophobicContact CD2-CE2 3.98Å; L668-Y718 HydrophobicContact CD2-CG 3.49Å; L668-Y718 VanDerWaalsContact CD2-CG 3.49Å; A672-Y718 HydrophobicContact CB-CD2 3.9Å; A672-Y718 HydrophobicContact CB-CE2 3.43Å; A672-Y718 VanDerWaalsContact CB-CE2 3.43Å; V684-Y718 HydrophobicContact CG1-CD2 3.87Å; V684-Y718 HydrophobicContact CG1-CG 4.42Å; V684-Y718 PolarHBondContact O-N 2.8Å; Y718-Y759 CarbonylContact O-C 3.6Å; Y718-Y759 WeakPolarHBondContact O-CA 3.33Å; Y718-Y759 WeakPolarHBondContact O-CB 3.49Å; Y718-T760 PolarHBondContact O-N 3.35Å; Y718-P776 HydrophobicContact CD1-CB 4.5Å; Y718-P776 HydrophobicContact CE1-CB 3.9Å; Y718-P776 HydrophobicContact CE1-CG 4.45Å; Y718-P776 HydrophobicContact CE2-CG 4.49Å
719I94.5Very high80.8Confident0 Ų046.9 Ų46.90%023%0.234CC..EExtended strand (participates in β ladder)trans-130.4134.3179.3-58.7171.7000108.1F627 L629 V637 L639 W663 S683 V684 I721F627-I719 HydrophobicContact CE1-CD1 4.06Å; L629-I719 HydrophobicContact CD1-CG2 4.16Å; V637-I719 HydrophobicContact CG1-CD1 3.77Å; V637-I719 HydrophobicContact CG1-CG1 4.38Å; L639-I719 HydrophobicContact CD1-CD1 3.63Å; L639-I719 HydrophobicContact CG-CD1 4.34Å; W663-I719 HydrophobicContact CH2-CD1 4.05Å; W663-I719 HydrophobicContact CH2-CG1 3.49Å; W663-I719 VanDerWaalsContact CH2-CG1 3.49Å; W663-I719 HydrophobicContact CZ2-CG1 4.46Å; W663-I719 HydrophobicContact CZ3-CD1 3.95Å; W663-I719 HydrophobicContact CZ3-CG1 3.9Å; S683-I719 CarbonylContact C-O 2.65Å; S683-I719 WeakPolarHBondContact CA-O 3.5Å; V684-I719 CarbonylContact C-O 3.55Å; V684-I719 HydrophobicContact CB-CB 4.09Å; V684-I719 HydrophobicContact CB-CG1 4.45Å; V684-I719 HydrophobicContact CG2-CB 4.21Å; V684-I719 HydrophobicContact CG2-CD1 4.05Å; V684-I719 HydrophobicContact CG2-CG1 4.47Å; V684-I719 PolarHBondContact N-O 2.84Å; V684-I719 PolarHBondContact O-N 3.01Å; I719-I721 HydrophobicContact CG2-CD1 4.4Å; I719-I721 HydrophobicContact CG2-CG1 4.08Å
720L91.7Very high81.9Confident1 Ų137.3 Ų37.31%0.00520%0.198CC..EExtended strand (participates in β ladder)trans-139.4114.1174.9-173.269.3000110.5V685 L715 V722 I729 W734 F758 F779V685-L720 HydrophobicContact CG1-CD1 4.47Å; L715-L720 HydrophobicContact CD2-CD1 4.41Å; L715-L720 HydrophobicContact CD2-CD2 4.09Å; L720-V722 HydrophobicContact CG-CG2 4.45Å; L720-I729 HydrophobicContact CD1-CD1 3.4Å; L720-I729 VanDerWaalsContact CD1-CD1 3.4Å; L720-I729 HydrophobicContact CD2-CD1 4.19Å; L720-I729 HydrophobicContact CD2-CG2 3.75Å; L720-I729 HydrophobicContact CG-CD1 4.22Å; L720-I729 HydrophobicContact CG-CG2 4.4Å; L720-W734 HydrophobicContact CD2-CH2 3.83Å; L720-F758 HydrophobicContact CB-CB 4.32Å; L720-F758 PolarHBondContact N-O 3.33Å; L720-F758 WeakPolarHBondContact O-CA 3.39Å; L720-F758 WeakPolarHBondContact O-CB 3.37Å; L720-F758 PolarHBondContact O-N 2.84Å; L720-F779 HydrophobicContact CB-CD1 4.05Å; L720-F779 HydrophobicContact CB-CE1 3.51Å; L720-F779 HydrophobicContact CB-CE2 4.15Å; L720-F779 HydrophobicContact CB-CZ 3.57Å; L720-F779 HydrophobicContact CD2-CB 4.48Å; L720-F779 HydrophobicContact CD2-CD1 4.05Å; L720-F779 HydrophobicContact CD2-CD2 4.11Å; L720-F779 HydrophobicContact CD2-CE1 4.31Å; L720-F779 HydrophobicContact CD2-CE2 4.32Å; L720-F779 HydrophobicContact CD2-CG 3.97Å; L720-F779 HydrophobicContact CD2-CZ 4.44Å
721I92.1Very high82.6Confident0 Ų038.5 Ų38.50%020%0.201CC..EExtended strand (participates in β ladder)trans-111.4118.7179.7-60-179.4000109.3I566 F627 E680 A681 F682 S683 I719 K756 F757 L792I566-I721 HydrophobicContact CD1-CG2 3.19Å; F627-I721 HydrophobicContact CE2-CD1 4.19Å; F627-I721 HydrophobicContact CZ-CD1 3.86Å; E680-I721 WeakPolarHBondContact CA-O 3.44Å; A681-I721 WeakPolarHBondContact O-CB 3.46Å; A681-I721 WeakPolarHBondContact O-CD1 3.45Å; F682-I721 HydrophobicContact CB-CD1 3.81Å; F682-I721 HydrophobicContact CD2-CD1 4.37Å; S683-I721 PolarHBondContact OG-N 3.49Å; S683-I721 VanDerWaalsContact OG-N 3.08Å; I719-I721 HydrophobicContact CG2-CD1 4.4Å; I719-I721 HydrophobicContact CG2-CG1 4.08Å; I721-K756 WeakPolarHBondContact CA-O 3.48Å; I721-F757 HydrophobicContact CB-CD1 4.37Å; I721-F757 HydrophobicContact CD1-CD1 4.19Å; I721-F757 HydrophobicContact CG1-CD1 4.03Å; I721-F757 HydrophobicContact CG2-CD1 3.68Å; I721-F757 HydrophobicContact CG2-CE1 3.89Å; I721-L792 HydrophobicContact CD1-CD2 4.32Å
722V89.8Confident83Confident0 Ų035.3 Ų35.30%019%0.185CC..EExtended strand (participates in β ladder)trans-102107.4-177.4-170.50000108L720 S727 I729 Y754 P755 K756 F758L720-V722 HydrophobicContact CG-CG2 4.45Å; V722-S727 VanDerWaalsContact CG1-OG 3.26Å; V722-S727 WeakPolarHBondContact CG1-OG 3.2Å; V722-I729 HydrophobicContact CG2-CB 4.49Å; V722-I729 HydrophobicContact CG2-CG2 3.69Å; V722-Y754 HydrophobicContact CB-CD1 4.43Å; V722-Y754 HydrophobicContact CB-CE1 4.41Å; V722-Y754 HydrophobicContact CG1-CD1 3.93Å; V722-Y754 HydrophobicContact CG1-CE1 3.61Å; V722-P755 CarbonylContact O-C 3.51Å; V722-P755 VanDerWaalsContact O-CA 3.23Å; V722-P755 WeakPolarHBondContact O-CA 3.49Å; V722-K756 HydrophobicContact CB-CB 4.45Å; V722-K756 PolarHBondContact N-O 3.26Å; V722-K756 PolarHBondContact O-N 3.41Å; V722-F758 HydrophobicContact CG2-CD2 4.15Å; V722-F758 HydrophobicContact CG2-CE2 4.07Å
723D88.3Confident82.8Confident4 Ų441.4 Ų41.42%0.02121%0.209CC..  trans-93.2-18.1-169.4-165.938.7000114.3S565 I566 N679S565-D723 VanDerWaalsContact CA-OD1 3.28Å; S565-D723 WeakPolarHBondContact CA-OD1 3.49Å; S565-D723 WeakPolarHBondContact CB-OD2 3.24Å; S565-D723 PolarHBondContact OG-OD2 2.98Å; I566-D723 WeakPolarHBondContact CB-OD1 3.21Å; I566-D723 HydrophobicContact CD1-CB 4.24Å; I566-D723 WeakPolarHBondContact CG1-OD1 3.12Å; I566-D723 VanDerWaalsContact N-CG 3.25Å; I566-D723 PolarHBondContact N-OD1 2.88Å; I566-D723 PolarHBondContact N-OD2 3.05Å; I566-D723 VanDerWaalsContact N-OD2 3.08Å; N679-D723 PolarHBondContact O-N 2.81Å; N679-D723 VanDerWaalsContact O-N 3.14Å
724S84.8Confident82.7Confident20 Ų2036.8 Ų36.814%0.1419%0.186CC..  trans-149153.8-177.1720000112.4K726 S727 S730S724-K726 PolarHBondContact O-N 3.1Å; S724-K726 VanDerWaalsContact O-N 3.09Å; S724-K726 PolarHBondContact OG-N 3.09Å; S724-S727 PolarHBondContact O-N 2.74Å; S724-S727 PolarHBondContact O-OG 3.1Å; S724-S727 PolarHBondContact OG-N 3.12Å; S724-S730 WeakPolarHBondContact O-CB 3.39Å; S724-S730 PolarHBondContact O-OG 2.83Å
725S79.2Confident82.4Confident40 Ų4034.1 Ų34.128%0.2818%0.175SC..THydrogen-bonded Turntrans-64.6-3.2168.757.70000114.5S730S725-S730 PolarHBondContact O-OG 2.99Å; S725-S730 VanDerWaalsContact O-OG 3.1Å
726K76.1Confident81.6Confident144 Ų14437.5 Ų37.563%0.62619%0.193SC*.THydrogen-bonded Turntrans-106-2.9179-61.9-175.5-178.1179.70113S724 Y751S724-K726 PolarHBondContact O-N 3.1Å; S724-K726 VanDerWaalsContact O-N 3.09Å; S724-K726 PolarHBondContact OG-N 3.09Å; K726-Y751 WeakPolarHBondContact CE-OH 3.15Å
727S77.4Confident80.2Confident0 Ų037.1 Ų37.10%020%0.201CC..SBendtrans-67.2148.4174.8630000110.2V722 S724 I729 S730V722-S727 VanDerWaalsContact CG1-OG 3.26Å; V722-S727 WeakPolarHBondContact CG1-OG 3.2Å; S724-S727 PolarHBondContact O-N 2.74Å; S724-S727 PolarHBondContact O-OG 3.1Å; S724-S727 PolarHBondContact OG-N 3.12Å; S727-I729 PolarHBondContact O-N 3.27Å; S727-S730 PolarHBondContact N-OG 3.06Å; S727-S730 PolarHBondContact O-N 3.43Å; S727-S730 VanDerWaalsContact O-N 3.13Å; S727-S730 PolarHBondContact O-OG 3.08Å; S727-S730 WeakPolarHBondContact OG-CB 3.45Å; S727-S730 PolarHBondContact OG-N 3.37Å; S727-S730 PolarHBondContact OG-OG 2.78Å
728A76.3Confident78.6Confident70 Ų7038.6 Ų38.658%0.57921%0.21SC*.THydrogen-bonded Turntrans-58.8-36.1176.100000110.9S730 Q731A728-S730 VanDerWaalsContact C-N 3.35Å; A728-S730 PolarHBondContact O-N 2.72Å; A728-Q731 WeakPolarHBondContact O-CB 3.36Å; A728-Q731 PolarHBondContact O-N 2.81Å
729I79.2Confident76.6Confident15 Ų1539.9 Ų39.98%0.07722%0.217CC..G310 helixtrans-67.9-32.9179.4-63.6176.6000112.4E680 L715 L720 V722 S727 Q731 C732 W734E680-I729 HydrophobicContact CG-CD1 4.03Å; E680-I729 WeakPolarHBondContact OE1-CD1 3.49Å; L715-I729 HydrophobicContact CD2-CD1 3.92Å; L715-I729 HydrophobicContact CD2-CG1 4.3Å; L720-I729 HydrophobicContact CD1-CD1 3.4Å; L720-I729 VanDerWaalsContact CD1-CD1 3.4Å; L720-I729 HydrophobicContact CD2-CD1 4.19Å; L720-I729 HydrophobicContact CD2-CG2 3.75Å; L720-I729 HydrophobicContact CG-CD1 4.22Å; L720-I729 HydrophobicContact CG-CG2 4.4Å; V722-I729 HydrophobicContact CG2-CB 4.49Å; V722-I729 HydrophobicContact CG2-CG2 3.69Å; S727-I729 PolarHBondContact O-N 3.27Å; I729-Q731 PolarHBondContact O-N 2.81Å; I729-Q731 VanDerWaalsContact O-N 3.15Å; I729-C732 VanDerWaalsContact O-CB 3.23Å; I729-C732 WeakPolarHBondContact O-CB 2.97Å; I729-C732 PolarHBondContact O-N 3.2Å; I729-C732 PolarHBondContact O-SG 2.92Å; I729-W734 HydrophobicContact CG2-CH2 4.02Å; I729-W734 HydrophobicContact CG2-CZ2 4.46Å
730S79.5Confident74.5Confident7 Ų743.7 Ų43.75%0.04924%0.244CC..G310 helixtrans-62.2-21.8175.862.90000113.6S724 S725 S727 A728 C732 N735 Y754S724-S730 WeakPolarHBondContact O-CB 3.39Å; S724-S730 PolarHBondContact O-OG 2.83Å; S725-S730 PolarHBondContact O-OG 2.99Å; S725-S730 VanDerWaalsContact O-OG 3.1Å; S727-S730 PolarHBondContact N-OG 3.06Å; S727-S730 PolarHBondContact O-N 3.43Å; S727-S730 VanDerWaalsContact O-N 3.13Å; S727-S730 PolarHBondContact O-OG 3.08Å; S727-S730 WeakPolarHBondContact OG-CB 3.45Å; S727-S730 PolarHBondContact OG-N 3.37Å; S727-S730 PolarHBondContact OG-OG 2.78Å; A728-S730 VanDerWaalsContact C-N 3.35Å; A728-S730 PolarHBondContact O-N 2.72Å; S730-C732 VanDerWaalsContact C-N 3.31Å; S730-N735 PolarHBondContact O-ND2 3.2Å; S730-Y754 WeakPolarHBondContact CB-OH 3.25Å
731Q76.5Confident72.5Confident149 Ų14952.2 Ų52.270%0.69628%0.281SS*.G310 helixtrans-84-6.3177.7-57.6177.1-6.700112.9A728 I729 E733A728-Q731 WeakPolarHBondContact O-CB 3.36Å; A728-Q731 PolarHBondContact O-N 2.81Å; I729-Q731 PolarHBondContact O-N 2.81Å; I729-Q731 VanDerWaalsContact O-N 3.15Å; Q731-E733 PolarHBondContact O-N 2.87Å
732C79.2Confident70.4Confident2 Ų258.2 Ų58.21%0.01430%0.304CS..  trans-68129.9177.1-60.90000111.3C712 I729 S730 W734 N735C712-C732 VanDerWaalsContact CA-SG 3.59Å; C712-C732 HydrophobicContact CB-CB 3.56Å; C712-C732 WeakPolarHBondContact CB-SG 3.47Å; C712-C732 WeakPolarHBondContact SG-CA 3.39Å; C712-C732 WeakPolarHBondContact SG-CB 3.23Å; C712-C732 CovalentContact SG-SG 2.02Å; C712-C732 PolarHBondContact SG-SG 3.26Å; I729-C732 VanDerWaalsContact O-CB 3.23Å; I729-C732 WeakPolarHBondContact O-CB 2.97Å; I729-C732 PolarHBondContact O-N 3.2Å; I729-C732 PolarHBondContact O-SG 2.92Å; S730-C732 VanDerWaalsContact C-N 3.31Å; C732-W734 VanDerWaalsContact C-N 3.3Å; C732-W734 HydrophobicContact CB-CD2 4.08Å; C732-W734 VanDerWaalsContact CB-CE2 3.49Å; C732-W734 HydrophobicContact CB-CG 4.36Å; C732-W734 HydrophobicContact CB-CZ2 3.77Å; C732-W734 PolarHBondContact O-N 2.9Å; C732-N735 HydrophobicContact CB-CB 4.35Å; C732-N735 VanDerWaalsContact O-CB 3.31Å; C732-N735 WeakPolarHBondContact O-CB 3.21Å; C732-N735 PolarHBondContact O-N 3.25Å
733E71.3Confident68.2Low170 Ų17063.4 Ų63.479%0.79433%0.332SS*.Hα-helixtrans-57.6-40.7-177.2-66.2-174.8164.800113.1Q731 N735 N736 A737Q731-E733 PolarHBondContact O-N 2.87Å; E733-N735 PolarHBondContact O-N 2.79Å; E733-N736 PolarHBondContact O-N 3.27Å; E733-A737 PolarHBondContact O-N 2.73Å
734W73.1Confident66.1Low23 Ų2370.6 Ų70.69%0.08737%0.37CS..Hα-helixtrans-64.1-24.2178.755-102.6000113.5C712 L720 I729 C732 N736 A737 F779 L786C712-W734 PolarHBondContact O-NE1 2.89Å; L720-W734 HydrophobicContact CD2-CH2 3.83Å; I729-W734 HydrophobicContact CG2-CH2 4.02Å; I729-W734 HydrophobicContact CG2-CZ2 4.46Å; C732-W734 VanDerWaalsContact C-N 3.3Å; C732-W734 HydrophobicContact CB-CD2 4.08Å; C732-W734 VanDerWaalsContact CB-CE2 3.49Å; C732-W734 HydrophobicContact CB-CG 4.36Å; C732-W734 HydrophobicContact CB-CZ2 3.77Å; C732-W734 PolarHBondContact O-N 2.9Å; W734-N736 VanDerWaalsContact C-N 3.26Å; W734-N736 PolarHBondContact O-N 2.97Å; W734-A737 PolarHBondContact O-N 3.21Å; W734-F779 HydrophobicContact CH2-CB 3.79Å; W734-F779 HydrophobicContact CZ2-CB 4.04Å; W734-F779 HydrophobicContact CZ3-CB 4.17Å; W734-L786 HydrophobicContact CE3-CD2 4.21Å; W734-L786 HydrophobicContact CZ3-CD2 4.3Å
735N71Confident63.8Low0 Ų078.3 Ų78.30%040%0.401CS..Hα-helixtrans-72.2-21.8175.7175.558.1000112.4S730 C732 E733 T738 K756 F758S730-N735 PolarHBondContact O-ND2 3.2Å; C732-N735 HydrophobicContact CB-CB 4.35Å; C732-N735 VanDerWaalsContact O-CB 3.31Å; C732-N735 WeakPolarHBondContact O-CB 3.21Å; C732-N735 PolarHBondContact O-N 3.25Å; E733-N735 PolarHBondContact O-N 2.79Å; N735-T738 PolarHBondContact O-OG1 3.12Å; N735-T738 VanDerWaalsContact O-OG1 3.06Å; N735-K756 PolarHBondContact O-NZ 2.65Å; N735-F758 VanDerWaalsContact OD1-CE2 3.27Å; N735-F758 WeakPolarHBondContact OD1-CE2 3.44Å; N735-F758 WeakPolarHBondContact OD1-CZ 3.46Å
736N64.9Low61.8Low90 Ų9081.6 Ų81.648%0.48142%0.422SS..Hα-helixtrans-87.3-28.5172.5-66.4-25.1000111.6E733 W734 T738 N739E733-N736 PolarHBondContact O-N 3.27Å; W734-N736 VanDerWaalsContact C-N 3.26Å; W734-N736 PolarHBondContact O-N 2.97Å; N736-T738 VanDerWaalsContact C-N 3.3Å; N736-T738 PolarHBondContact O-N 3.16Å; N736-N739 WeakPolarHBondContact O-CB 3.3Å; N736-N739 PolarHBondContact O-N 3.22Å
737A56.7Low60Low44 Ų4482.8 Ų82.836%0.36444%0.435SS..Hα-helixtrans-64.4-32.7178.700000112.9E733 W734 N739 S740E733-A737 PolarHBondContact O-N 2.73Å; W734-A737 PolarHBondContact O-N 3.21Å; A737-N739 PolarHBondContact O-N 3.35Å; A737-S740 WeakPolarHBondContact O-CB 3.24Å; A737-S740 PolarHBondContact O-N 2.78Å; A737-S740 PolarHBondContact O-OG 3.11Å
738T55.7Low58.4Low31 Ų3188 Ų8819%0.1946%0.462CS..G310 helixtrans-65-25.5175.847.90000113.2N735 N736 S740 F758 L786N735-T738 PolarHBondContact O-OG1 3.12Å; N735-T738 VanDerWaalsContact O-OG1 3.06Å; N736-T738 VanDerWaalsContact C-N 3.3Å; N736-T738 PolarHBondContact O-N 3.16Å; T738-S740 PolarHBondContact O-N 2.88Å; T738-S740 VanDerWaalsContact O-N 3.13Å; T738-F758 HydrophobicContact CG2-CE1 4.47Å; T738-L786 HydrophobicContact CG2-CD2 4Å
739N50.8Low57.1Low27 Ų2790.3 Ų90.314%0.14447%0.474CS..G310 helixtrans-64.9-14175.3-78.55.4000112.8N736 A737 K741 Y742 N743 D753 K756N736-N739 WeakPolarHBondContact O-CB 3.3Å; N736-N739 PolarHBondContact O-N 3.22Å; A737-N739 PolarHBondContact O-N 3.35Å; N739-K741 PolarHBondContact O-N 2.87Å; N739-Y742 WeakPolarHBondContact O-CA 3.35Å; N739-Y742 PolarHBondContact O-N 2.91Å; N739-N743 PolarHBondContact O-N 3.15Å; N739-N743 PolarHBondContact O-OD1 3.29Å; N739-D753 PolarHBondContact ND2-OD2 3.28Å; N739-D753 VanDerWaalsContact ND2-OD2 3.16Å; N739-K756 PolarHBondContact OD1-NZ 2.86Å
740S50.3Low56Low81 Ų8192.6 Ų92.657%0.56649%0.486SS*.G310 helixtrans-58.9-24.8-177.878.50000113.5A737 T738 Y742A737-S740 WeakPolarHBondContact O-CB 3.24Å; A737-S740 PolarHBondContact O-N 2.78Å; A737-S740 PolarHBondContact O-OG 3.11Å; T738-S740 PolarHBondContact O-N 2.88Å; T738-S740 VanDerWaalsContact O-N 3.13Å; S740-Y742 PolarHBondContact O-N 3.2Å
741K51.1Low55Low180 Ų18098.8 Ų98.878%0.78351%0.509SS*.G310 helixtrans-68.4-17.7174.5-151178.9-176.5-175.50113.2N739N739-K741 PolarHBondContact O-N 2.87Å
742Y47.3Very low54.4Low126 Ų12697.4 Ų97.449%0.49450%0.503SS..G310 helixtrans-119.111.8-175.6-61.7-80000113.8N739 S740 N744N739-Y742 WeakPolarHBondContact O-CA 3.35Å; N739-Y742 PolarHBondContact O-N 2.91Å; S740-Y742 PolarHBondContact O-N 3.2Å; Y742-N744 PolarHBondContact O-N 2.55Å
743N42.9Very low54.2Low109 Ų10999.8 Ų99.858%0.58352%0.515SS*.THydrogen-bonded Turntrans-60.411.8-172-91.8-0.6000117.8N739 F745N739-N743 PolarHBondContact O-N 3.15Å; N739-N743 PolarHBondContact O-OD1 3.29Å; N743-F745 PolarHBondContact O-N 2.84Å
744N45.2Very low54.8Low155 Ų15592.8 Ų92.883%0.82948%0.482SS*.THydrogen-bonded Turntrans-80.17.3174.7-77.6-5.2000114.2Y742Y742-N744 PolarHBondContact O-N 2.55Å
745F36.2Very low55.6Low181 Ų18191.7 Ų91.779%0.79448%0.478SS*.SBendtrans-124.9130.2170.9-75.6-83.1000111.7N743N743-F745 PolarHBondContact O-N 2.84Å
746P37.9Very low56.5Low110 Ų11091.7 Ų91.771%0.71448%0.478SS*.  trans-69.5140.9-169.326.5-32.3000112.5I748P746-I748 PolarHBondContact O-N 2.98Å
747N38.6Very low57.8Low168 Ų16887.4 Ų87.490%0.89846%0.455SS*.  trans-34.979.2173.6-87.6-23.6000115.5
748I42.9Very low59.4Low111 Ų11185.3 Ų85.357%0.56944%0.437SS*.  trans-116.5124.6153.6-56.1173.7000103.7P746 N750P746-I748 PolarHBondContact O-N 2.98Å; I748-N750 WeakPolarHBondContact CG2-OD1 3.42Å; I748-N750 WeakPolarHBondContact O-CB 3.42Å; I748-N750 PolarHBondContact O-N 3.41Å
749S49.5Very low61.2Low118 Ų11884.6 Ų84.683%0.82543%0.431SS*.  trans-61.571.1174.156.70000109.2
750N55.6Low63Low62 Ų6283.3 Ų83.333%0.33243%0.425SS..  trans-85127-165.1-93.1-23.8000106.6I748 H752 D753I748-N750 WeakPolarHBondContact CG2-OD1 3.42Å; I748-N750 WeakPolarHBondContact O-CB 3.42Å; I748-N750 PolarHBondContact O-N 3.41Å; N750-H752 HydrophobicContact CB-CB 4.16Å; N750-H752 PolarHBondContact O-N 3.25Å; N750-D753 PolarHBondContact O-N 3.34Å
751Y57.4Low64.6Low137 Ų13782.3 Ų82.354%0.53741%0.413SS..G310 helixtrans-48.3-19.2168.6-87-94.7000112.9G563 K726 D753 Y754G563-Y751 WeakPolarHBondContact CA-O 3.12Å; K726-Y751 WeakPolarHBondContact CE-OH 3.15Å; Y751-D753 VanDerWaalsContact C-N 3.26Å; Y751-D753 PolarHBondContact O-N 3.47Å; Y751-Y754 PolarHBondContact O-N 3.41Å
752H65.5Low65.7Low120 Ų12076.1 Ų76.156%0.55639%0.391SS*.G310 helixtrans-62.6-21.9175-59.3-61.9000114.8H561 G563 N750 Y754H561-H752 CarbonylContact C-O 3.56Å; H561-H752 WeakPolarHBondContact CA-O 2.93Å; G563-H752 PolarHBondContact N-O 3.32Å; N750-H752 HydrophobicContact CB-CB 4.16Å; N750-H752 PolarHBondContact O-N 3.25Å; H752-Y754 PolarHBondContact O-N 3.13Å
753D74.9Confident66.6Low52 Ų5273.8 Ų73.828%0.27839%0.386SS..G310 helixtrans-78.63.9179.6-71.213.4000113.9H561 N739 N750 Y751 K756H561-D753 PolarHBondContact ND1-O 3.41Å; N739-D753 PolarHBondContact ND2-OD2 3.28Å; N739-D753 VanDerWaalsContact ND2-OD2 3.16Å; N750-D753 PolarHBondContact O-N 3.34Å; Y751-D753 VanDerWaalsContact C-N 3.26Å; Y751-D753 PolarHBondContact O-N 3.47Å; D753-K756 WeakPolarHBondContact O-CE 3.42Å; D753-K756 WeakPolarHBondContact O-CG 3.46Å
754Y83.2Confident67.1Low23 Ų2376.5 Ų76.59%0.0940%0.401CS..  trans-124.7147.3-178.9-62.5-83.3000110G563 L564 V722 S730 Y751 H752 K756G563-Y754 CarbonylContact C-O 3.54Å; G563-Y754 WeakPolarHBondContact CA-O 3.39Å; G563-Y754 PolarHBondContact N-O 3.29Å; L564-Y754 PolarHBondContact N-O 2.77Å; V722-Y754 HydrophobicContact CB-CD1 4.43Å; V722-Y754 HydrophobicContact CB-CE1 4.41Å; V722-Y754 HydrophobicContact CG1-CD1 3.93Å; V722-Y754 HydrophobicContact CG1-CE1 3.61Å; S730-Y754 WeakPolarHBondContact CB-OH 3.25Å; Y751-Y754 PolarHBondContact O-N 3.41Å; H752-Y754 PolarHBondContact O-N 3.13Å; Y754-K756 HydrophobicContact CD1-CG 4.33Å
755P90Very high67.2Low0 Ų071.4 Ų71.40%038%0.377CS..  cis-83.9156.95.729.2-22.6000112.5M558 S560 H561 S562 L564 I566 V722 F757M558-P755 HydrophobicContact CE-CG 3.51Å; M558-P755 HydrophobicContact CG-CG 4.33Å; M558-P755 HydrophobicContact SD-CG 4.1Å; S560-P755 CarbonylContact C-O 3.59Å; S560-P755 VanDerWaalsContact CA-O 3.32Å; S560-P755 WeakPolarHBondContact CA-O 3.47Å; S560-P755 PolarHBondContact OG-O 2.88Å; H561-P755 PolarHBondContact N-O 2.93Å; S562-P755 WeakPolarHBondContact OG-CD 3.44Å; L564-P755 WeakPolarHBondContact O-CD 3.4Å; I566-P755 HydrophobicContact CD1-CB 4.18Å; I566-P755 HydrophobicContact CG1-CB 4.28Å; I566-P755 HydrophobicContact CG1-CG 4.31Å; V722-P755 CarbonylContact O-C 3.51Å; V722-P755 VanDerWaalsContact O-CA 3.23Å; V722-P755 WeakPolarHBondContact O-CA 3.49Å; P755-F757 HydrophobicContact CB-CE1 3.81Å; P755-F757 HydrophobicContact CB-CZ 4.26Å; P755-F757 HydrophobicContact CG-CE1 3.84Å; P755-F757 HydrophobicContact CG-CZ 3.77Å
756K89.3Confident67.6Low0 Ų075 Ų750%039%0.385CS..EExtended strand (participates in β ladder)trans-113.9138.1172.5-53.8-169.3-171.4-173.90110.4I721 V722 N735 N739 D753 Y754 F758I721-K756 WeakPolarHBondContact CA-O 3.48Å; V722-K756 HydrophobicContact CB-CB 4.45Å; V722-K756 PolarHBondContact N-O 3.26Å; V722-K756 PolarHBondContact O-N 3.41Å; N735-K756 PolarHBondContact O-NZ 2.65Å; N739-K756 PolarHBondContact OD1-NZ 2.86Å; D753-K756 WeakPolarHBondContact O-CE 3.42Å; D753-K756 WeakPolarHBondContact O-CG 3.46Å; Y754-K756 HydrophobicContact CD1-CG 4.33Å; K756-F758 HydrophobicContact CB-CD2 4.34Å; K756-F758 HydrophobicContact CB-CE2 3.61Å; K756-F758 HydrophobicContact CB-CZ 3.74Å; K756-F758 HydrophobicContact CD-CE2 4.03Å; K756-F758 HydrophobicContact CD-CZ 3.67Å; K756-F758 HydrophobicContact CG-CE2 4.47Å; K756-F758 HydrophobicContact CG-CZ 4.35Å
757F92.2Very high67.8Low0 Ų078.2 Ų78.20%039%0.388CS..EExtended strand (participates in β ladder)trans-115.599-176.6-50-43.8000110.8M558 I566 L629 I721 P755 E788 A789 L792M558-F757 VanDerWaalsContact O-CE2 3.29Å; M558-F757 WeakPolarHBondContact O-CE2 3.31Å; I566-F757 HydrophobicContact CD1-CE1 4.2Å; L629-F757 HydrophobicContact CD2-CB 4.13Å; L629-F757 HydrophobicContact CD2-CG 4.32Å; I721-F757 HydrophobicContact CB-CD1 4.37Å; I721-F757 HydrophobicContact CD1-CD1 4.19Å; I721-F757 HydrophobicContact CG1-CD1 4.03Å; I721-F757 HydrophobicContact CG2-CD1 3.68Å; I721-F757 HydrophobicContact CG2-CE1 3.89Å; P755-F757 HydrophobicContact CB-CE1 3.81Å; P755-F757 HydrophobicContact CB-CZ 4.26Å; P755-F757 HydrophobicContact CG-CE1 3.84Å; P755-F757 HydrophobicContact CG-CZ 3.77Å; F757-E788 CarbonylContact O-C 3.47Å; F757-E788 WeakPolarHBondContact O-CA 3.39Å; F757-A789 HydrophobicContact CB-CB 4.04Å; F757-A789 PolarHBondContact O-N 2.95Å; F757-L792 HydrophobicContact CD1-CB 4.43Å; F757-L792 HydrophobicContact CD2-CB 4.15Å; F757-L792 HydrophobicContact CE1-CB 4.01Å; F757-L792 HydrophobicContact CE1-CD2 4.27Å; F757-L792 HydrophobicContact CE2-CB 3.68Å; F757-L792 HydrophobicContact CG-CB 4.5Å; F757-L792 HydrophobicContact CZ-CB 3.61Å; F757-L792 HydrophobicContact CZ-CD2 4.47Å
758F91.7Very high67.7Low1 Ų178.7 Ų78.70%0.00439%0.385CS..EExtended strand (participates in β ladder)trans-100.6146.7178.8-57.8-65.1000112.1L720 V722 N735 T738 K756 L786 Y787 E788L720-F758 HydrophobicContact CB-CB 4.32Å; L720-F758 PolarHBondContact N-O 3.33Å; L720-F758 WeakPolarHBondContact O-CA 3.39Å; L720-F758 WeakPolarHBondContact O-CB 3.37Å; L720-F758 PolarHBondContact O-N 2.84Å; V722-F758 HydrophobicContact CG2-CD2 4.15Å; V722-F758 HydrophobicContact CG2-CE2 4.07Å; N735-F758 VanDerWaalsContact OD1-CE2 3.27Å; N735-F758 WeakPolarHBondContact OD1-CE2 3.44Å; N735-F758 WeakPolarHBondContact OD1-CZ 3.46Å; T738-F758 HydrophobicContact CG2-CE1 4.47Å; K756-F758 HydrophobicContact CB-CD2 4.34Å; K756-F758 HydrophobicContact CB-CE2 3.61Å; K756-F758 HydrophobicContact CB-CZ 3.74Å; K756-F758 HydrophobicContact CD-CE2 4.03Å; K756-F758 HydrophobicContact CD-CZ 3.67Å; K756-F758 HydrophobicContact CG-CE2 4.47Å; K756-F758 HydrophobicContact CG-CZ 4.35Å; F758-L786 HydrophobicContact CB-CD1 3.81Å; F758-L786 HydrophobicContact CD1-CD1 4.28Å; F758-L786 HydrophobicContact CD1-CD2 4.23Å; F758-L786 HydrophobicContact CD1-CG 4.26Å; F758-L786 HydrophobicContact CG-CD1 4.22Å; F758-Y787 CarbonylContact C-O 3.54Å; F758-Y787 VanDerWaalsContact CA-O 3.25Å; F758-Y787 WeakPolarHBondContact CA-O 3.36Å; F758-E788 HydrophobicContact CD1-CB 4.01Å; F758-E788 HydrophobicContact CD1-CG 4.09Å; F758-E788 HydrophobicContact CE1-CB 4.06Å; F758-E788 HydrophobicContact CE1-CG 3.91Å
759Y92.6Very high67.6Low16 Ų1679.3 Ų79.36%0.06339%0.389CS..EExtended strand (participates in β ladder)trans-144.9160.3170.569.6-79.1000111.2L629 V636 V637 Y718 L761 Y787 A789L629-Y759 HydrophobicContact CD1-CD1 4.5Å; V636-Y759 HydrophobicContact CB-CE1 4.34Å; V636-Y759 HydrophobicContact CB-CE2 4.2Å; V636-Y759 HydrophobicContact CG2-CD1 4.34Å; V636-Y759 HydrophobicContact CG2-CE1 3.63Å; V636-Y759 HydrophobicContact CG2-CE2 4.28Å; V637-Y759 HydrophobicContact CG2-CD2 3.83Å; V637-Y759 HydrophobicContact CG2-CE2 4.47Å; V637-Y759 HydrophobicContact CG2-CG 3.84Å; Y718-Y759 CarbonylContact O-C 3.6Å; Y718-Y759 WeakPolarHBondContact O-CA 3.33Å; Y718-Y759 WeakPolarHBondContact O-CB 3.49Å; Y759-L761 HydrophobicContact CD2-CD2 4.23Å; Y759-L761 HydrophobicContact CE2-CD2 3.8Å; Y759-L761 HydrophobicContact CE2-CG 4.21Å; Y759-Y787 HydrophobicContact CE1-CG 4.48Å; Y759-Y787 HydrophobicContact CE2-CD2 4.24Å; Y759-Y787 HydrophobicContact CE2-CG 4.06Å; Y759-Y787 AromaticContact CZ-CG 3.94Å; Y759-Y787 PolarHBondContact N-O 2.87Å; Y759-Y787 PolarHBondContact O-N 3.26Å; Y759-A789 HydrophobicContact CD1-CB 4.33Å; Y759-A789 HydrophobicContact CE1-CB 4.23Å
760T89.4Confident67.4Low0 Ų079.6 Ų79.60%039%0.391CS..EExtended strand (participates in β ladder)trans-115.2150.8174.7660000110.5W663 G717 Y718 P777 F779 T785W663-T760 VanDerWaalsContact CE2-O 3.31Å; W663-T760 WeakPolarHBondContact CZ2-O 3.34Å; W663-T760 PolarHBondContact NE1-O 3.21Å; W663-T760 VanDerWaalsContact NE1-O 3.16Å; G717-T760 WeakPolarHBondContact O-CG2 3.24Å; G717-T760 PolarHBondContact O-OG1 2.97Å; Y718-T760 PolarHBondContact O-N 3.35Å; T760-P777 HydrophobicContact CG2-CB 4.18Å; T760-F779 HydrophobicContact CG2-CD1 3.96Å; T760-F779 HydrophobicContact CG2-CE1 3.78Å; T760-F779 HydrophobicContact CG2-CZ 4.42Å; T760-T785 WeakPolarHBondContact CA-O 3.28Å
761L83.1Confident66.9Low60 Ų6079.9 Ų79.931%0.31439%0.393SS..  trans-93.9150.9173.7-69.2179.7000111.2P662 Y759 I763 Y787P662-L761 HydrophobicContact CG-CD2 3.82Å; Y759-L761 HydrophobicContact CD2-CD2 4.23Å; Y759-L761 HydrophobicContact CE2-CD2 3.8Å; Y759-L761 HydrophobicContact CE2-CG 4.21Å; L761-I763 PolarHBondContact O-N 3.33Å; L761-Y787 HydrophobicContact CB-CE2 3.94Å; L761-Y787 HydrophobicContact CD1-CD2 4.13Å; L761-Y787 HydrophobicContact CD1-CE1 4.24Å; L761-Y787 HydrophobicContact CD1-CE2 3.5Å; L761-Y787 HydrophobicContact CG-CD2 3.82Å; L761-Y787 HydrophobicContact CG-CE2 3.51Å
762P75.2Confident66.4Low50 Ų5081.9 Ų81.933%0.32541%0.413SS..  trans-53.2138.9168.8-19.728.4000110.3P662 W663 N764P662-P762 HydrophobicContact CB-CG 4.2Å; P662-P762 HydrophobicContact CG-CG 4.23Å; W663-P762 HydrophobicContact CG-CG 4.4Å; P762-N764 PolarHBondContact O-N 3.17Å; P762-N764 VanDerWaalsContact O-N 3.16Å
763I64.8Low65.9Low76 Ų7678 Ų7839%0.3939%0.393SS..  trans-72.3111.4-178.9-57.9173.4000108.9L761 S765 L775 P777L761-I763 PolarHBondContact O-N 3.33Å; I763-S765 VanDerWaalsContact C-N 3.32Å; I763-S765 WeakPolarHBondContact CG2-OG 3.49Å; I763-S765 PolarHBondContact O-N 2.96Å; I763-L775 WeakPolarHBondContact CD1-O 3.29Å; I763-P777 HydrophobicContact CD1-CG 4.1Å; I763-P777 HydrophobicContact CG1-CG 3.77Å
764N53.6Low65.4Low167 Ų16779.9 Ų79.989%0.89340%0.4SS*.  trans-84.963.7167.3-85.8-16.4000110P762P762-N764 PolarHBondContact O-N 3.17Å; P762-N764 VanDerWaalsContact O-N 3.16Å
765S47.4Very low65.1Low48 Ų4879.7 Ų79.734%0.33640%0.401SS..  trans-102.4115.7-176.767.20000113.4I763 K767I763-S765 VanDerWaalsContact C-N 3.32Å; I763-S765 WeakPolarHBondContact CG2-OG 3.49Å; I763-S765 PolarHBondContact O-N 2.96Å; S765-K767 PolarHBondContact O-N 3.25Å; S765-K767 PolarHBondContact OG-O 3.17Å
766R45.9Very low64.6Low257 Ų25779.9 Ų79.997%0.9740%0.402SS*.SBendtrans-70.85.5153.6-75.8-174.6-179.5-175.50.2112.8
767K41.5Very low64.2Low177 Ų17780.2 Ų80.277%0.7740%0.404SS*.SBendtrans-113.7108-178.9-74.6-173.8175.9-177.20107.6S765 D769S765-K767 PolarHBondContact O-N 3.25Å; S765-K767 PolarHBondContact OG-O 3.17Å; K767-D769 PolarHBondContact O-N 2.98Å
768E36.8Very low63.8Low177 Ų17781.7 Ų81.783%0.82741%0.41SS*.  trans-57.699.2168.8-69.3168.9157.400108.1S770E768-S770 PolarHBondContact O-N 2.86Å
769D40.8Very low63.4Low124 Ų12481.6 Ų81.666%0.66341%0.41SS*.  trans-58.5121.3140.9-86.7-23.8000104.3K767 L771K767-D769 PolarHBondContact O-N 2.98Å; D769-L771 CarbonylContact O-C 3.51Å; D769-L771 PolarHBondContact O-N 3.18Å
770S44.7Very low62.7Low125 Ų12581.8 Ų81.887%0.87441%0.414SS*.SBendtrans-54.79.9-175.355.10000116.7E768E768-S770 PolarHBondContact O-N 2.86Å
771L44.1Very low62.1Low68 Ų6885.7 Ų85.736%0.35644%0.435SS..SBendtrans-95.1117.6164.7-65.7162.6000107.1T701 D769 Y773T701-L771 HydrophobicContact CG2-CD1 4.41Å; T701-L771 HydrophobicContact CG2-CD2 3.81Å; D769-L771 CarbonylContact O-C 3.51Å; D769-L771 PolarHBondContact O-N 3.18Å; L771-Y773 PolarHBondContact O-N 2.94Å
772N47.9Very low61.3Low179 Ų17988.8 Ų88.896%0.95744%0.443SS*.SBendtrans-57.111.4169.7-92.1-11.1000114.3
773Y54.2Low60.8Low38 Ų3891.8 Ų91.815%0.14946%0.456CS..SBendtrans-133.8112.3-174.9179.9-100.3000109.8K671 Y690 L694 L771 L775K671-Y773 WeakPolarHBondContact CD-OH 3.27Å; K671-Y773 WeakPolarHBondContact CE-OH 3.3Å; K671-Y773 PolarHBondContact NZ-OH 3.34Å; Y690-Y773 WeakPolarHBondContact CD1-OH 3.18Å; Y690-Y773 AromaticContact CE1-CE2 3.72Å; Y690-Y773 HydrophobicContact CE1-CE2 3.72Å; Y690-Y773 AromaticContact CE1-CZ 3.63Å; Y690-Y773 WeakPolarHBondContact CE1-OH 3.48Å; L694-Y773 HydrophobicContact CD1-CD1 4.03Å; L694-Y773 HydrophobicContact CD1-CD2 3.76Å; L694-Y773 HydrophobicContact CD1-CE1 3.82Å; L694-Y773 HydrophobicContact CD1-CE2 3.56Å; L694-Y773 HydrophobicContact CD1-CG 4Å; L694-Y773 HydrophobicContact CD2-CD2 4.33Å; L694-Y773 HydrophobicContact CD2-CE2 4.17Å; L771-Y773 PolarHBondContact O-N 2.94Å; Y773-L775 HydrophobicContact CD1-CD2 4.36Å; Y773-L775 HydrophobicContact CD1-CG 4.2Å; Y773-L775 HydrophobicContact CE1-CD2 3.68Å; Y773-L775 HydrophobicContact CE1-CG 3.97Å; Y773-L775 PolarHBondContact O-N 2.81Å
774H65.6Low60.8Low92 Ų9296.2 Ų96.243%0.42647%0.472SS..  trans-79.7112.3176.2-65.9-60.3000110.6
775L75.5Confident61.6Low19 Ų1989.5 Ų89.510%0.09944%0.438CS..PPolyproline II helixtrans-74.8148.1165.6-75.8165.3000109.7F686 L705 I763 Y773F686-L775 HydrophobicContact CD1-CD2 4.5Å; F686-L775 HydrophobicContact CE1-CD2 3.78Å; F686-L775 HydrophobicContact CE2-CD2 3.95Å; F686-L775 HydrophobicContact CZ-CD2 3.46Å; F686-L775 VanDerWaalsContact CZ-CD2 3.46Å; L705-L775 HydrophobicContact CD1-CD1 4.19Å; L705-L775 HydrophobicContact CD2-CD1 3.82Å; I763-L775 WeakPolarHBondContact CD1-O 3.29Å; Y773-L775 HydrophobicContact CD1-CD2 4.36Å; Y773-L775 HydrophobicContact CD1-CG 4.2Å; Y773-L775 HydrophobicContact CE1-CD2 3.68Å; Y773-L775 HydrophobicContact CE1-CG 3.97Å; Y773-L775 PolarHBondContact O-N 2.81Å
776P80.7Confident63.4Low3 Ų388.1 Ų88.12%0.01943%0.426CS..PPolyproline II helixtrans-62.2155171.625.4-31.9000110.9F686 R716 Y718F686-P776 HydrophobicContact CB-CG 3.74Å; F686-P776 HydrophobicContact CD2-CG 3.57Å; F686-P776 HydrophobicContact CE2-CG 4.44Å; F686-P776 HydrophobicContact CG-CG 3.84Å; R716-P776 HydrophobicContact CB-CG 4.25Å; R716-P776 PolarHBondContact NH1-O 3.27Å; Y718-P776 HydrophobicContact CD1-CB 4.5Å; Y718-P776 HydrophobicContact CE1-CB 3.9Å; Y718-P776 HydrophobicContact CE1-CG 4.45Å; Y718-P776 HydrophobicContact CE2-CG 4.49Å
777P81.1Confident65.5Low8 Ų880.2 Ų80.25%0.05240%0.397CS..PPolyproline II helixtrans-58.3151.3179-23.833.6000113.5R716 G717 T760 I763 T785R716-P777 WeakPolarHBondContact CA-O 3.27Å; G717-P777 PolarHBondContact N-O 2.93Å; T760-P777 HydrophobicContact CG2-CB 4.18Å; I763-P777 HydrophobicContact CD1-CG 4.1Å; I763-P777 HydrophobicContact CG1-CG 3.77Å; P777-T785 HydrophobicContact CB-CG2 3.85Å; P777-T785 HydrophobicContact CG-CG2 4.12Å
778K82.8Confident67.8Low30 Ų3073.9 Ų73.913%0.1337%0.37CS..BIsolated β-bridgetrans-76.6140168.9-66.3179.1169.4-165.90109.6F714 L715 R716 S780 N781F714-K778 VanDerWaalsContact CE1-NZ 3.3Å; L715-K778 WeakPolarHBondContact O-CA 3.43Å; R716-K778 HydrophobicContact CG-CB 4.31Å; R716-K778 HydrophobicContact CG-CG 3.62Å; R716-K778 VanDerWaalsContact NH2-CE 3.33Å; K778-S780 WeakPolarHBondContact CB-OG 3.22Å; K778-S780 PolarHBondContact O-N 3.16Å; K778-N781 PolarHBondContact O-N 3.46Å
779F84.1Confident70.4Confident0 Ų065.4 Ų65.40%033%0.331CS..THydrogen-bonded Turntrans-67.3-26.2173.4-69.3-78000112L715 G717 L720 W734 T760 N781 L786L715-F779 HydrophobicContact CB-CD2 4.49Å; L715-F779 HydrophobicContact CD2-CD2 4.11Å; L715-F779 HydrophobicContact CG-CD2 3.91Å; L715-F779 HydrophobicContact CG-CE2 4.41Å; L715-F779 WeakPolarHBondContact O-CD2 3.33Å; L715-F779 PolarHBondContact O-N 3.2Å; G717-F779 VanDerWaalsContact C-CZ 3.47Å; G717-F779 VanDerWaalsContact CA-CE2 3.45Å; G717-F779 VanDerWaalsContact N-CE2 3.31Å; L720-F779 HydrophobicContact CB-CD1 4.05Å; L720-F779 HydrophobicContact CB-CE1 3.51Å; L720-F779 HydrophobicContact CB-CE2 4.15Å; L720-F779 HydrophobicContact CB-CZ 3.57Å; L720-F779 HydrophobicContact CD2-CB 4.48Å; L720-F779 HydrophobicContact CD2-CD1 4.05Å; L720-F779 HydrophobicContact CD2-CD2 4.11Å; L720-F779 HydrophobicContact CD2-CE1 4.31Å; L720-F779 HydrophobicContact CD2-CE2 4.32Å; L720-F779 HydrophobicContact CD2-CG 3.97Å; L720-F779 HydrophobicContact CD2-CZ 4.44Å; W734-F779 HydrophobicContact CH2-CB 3.79Å; W734-F779 HydrophobicContact CZ2-CB 4.04Å; W734-F779 HydrophobicContact CZ3-CB 4.17Å; T760-F779 HydrophobicContact CG2-CD1 3.96Å; T760-F779 HydrophobicContact CG2-CE1 3.78Å; T760-F779 HydrophobicContact CG2-CZ 4.42Å; F779-N781 PolarHBondContact O-N 3.32Å; F779-L786 HydrophobicContact CB-CD1 4.38Å; F779-L786 HydrophobicContact CD1-CD1 3.54Å; F779-L786 HydrophobicContact CE1-CD1 4.36Å; F779-L786 HydrophobicContact CG-CD1 4.44Å; F779-L786 WeakPolarHBondContact O-CD2 3.27Å
780S77.4Confident72.7Confident20 Ų2062.4 Ų62.414%0.1432%0.315CS..THydrogen-bonded Turntrans-65.8-17.8174.254.30000114.3E713 K778 Y782E713-S780 PolarHBondContact O-OG 2.82Å; K778-S780 WeakPolarHBondContact CB-OG 3.22Å; K778-S780 PolarHBondContact O-N 3.16Å; S780-Y782 PolarHBondContact O-N 3.3Å
781N76.4Confident74.8Confident82 Ų8257.7 Ų57.744%0.43928%0.279SS..  trans-80.266.1177.2-79-3.6000111.8K778 F779 L783 F784 T785K778-N781 PolarHBondContact O-N 3.46Å; F779-N781 PolarHBondContact O-N 3.32Å; N781-L783 VanDerWaalsContact C-N 3.35Å; N781-L783 PolarHBondContact O-N 3.13Å; N781-F784 PolarHBondContact O-N 3.02Å; N781-T785 VanDerWaalsContact CB-OG1 3.26Å; N781-T785 WeakPolarHBondContact CB-OG1 3.35Å; N781-T785 PolarHBondContact O-N 3.39Å; N781-T785 PolarHBondContact O-OG1 2.92Å; N781-T785 VanDerWaalsContact O-OG1 3.07Å
782Y67Low77.2Confident125 Ų12554.4 Ų54.449%0.4926%0.262SS..THydrogen-bonded Turntrans-59.6-34.3-171.270.7-79.3000115S780S780-Y782 PolarHBondContact O-N 3.3Å
783L64.9Low79.2Confident113 Ų11346.9 Ų46.959%0.59222%0.22SC*.THydrogen-bonded Turntrans-76.5-27.6-174-73168.8000114.6N781N781-L783 VanDerWaalsContact C-N 3.35Å; N781-L783 PolarHBondContact O-N 3.13Å
784F64.8Low80.9Confident168 Ų16845.1 Ų45.174%0.73721%0.213SC*.THydrogen-bonded Turntrans-124.6-19.9-164.2-60-68.5000114.4N781N781-F784 PolarHBondContact O-N 3.02Å
785T71Confident81.9Confident27 Ų2740.7 Ų40.717%0.16619%0.192CC..THydrogen-bonded Turntrans-137.3-17.2-169.957.10000115.1T760 P777 N781 Y787T760-T785 WeakPolarHBondContact CA-O 3.28Å; P777-T785 HydrophobicContact CB-CG2 3.85Å; P777-T785 HydrophobicContact CG-CG2 4.12Å; N781-T785 VanDerWaalsContact CB-OG1 3.26Å; N781-T785 WeakPolarHBondContact CB-OG1 3.35Å; N781-T785 PolarHBondContact O-N 3.39Å; N781-T785 PolarHBondContact O-OG1 2.92Å; N781-T785 VanDerWaalsContact O-OG1 3.07Å; T785-Y787 WeakPolarHBondContact O-CD2 3.32Å
786L85.2Confident82.2Confident18 Ų1839.8 Ų39.89%0.09419%0.188CC..EExtended strand (participates in β ladder)trans-91.5125.9179.7-172.365.8000110.7W734 T738 F758 F779W734-L786 HydrophobicContact CE3-CD2 4.21Å; W734-L786 HydrophobicContact CZ3-CD2 4.3Å; T738-L786 HydrophobicContact CG2-CD2 4Å; F758-L786 HydrophobicContact CB-CD1 3.81Å; F758-L786 HydrophobicContact CD1-CD1 4.28Å; F758-L786 HydrophobicContact CD1-CD2 4.23Å; F758-L786 HydrophobicContact CD1-CG 4.26Å; F758-L786 HydrophobicContact CG-CD1 4.22Å; F779-L786 HydrophobicContact CB-CD1 4.38Å; F779-L786 HydrophobicContact CD1-CD1 3.54Å; F779-L786 HydrophobicContact CE1-CD1 4.36Å; F779-L786 HydrophobicContact CG-CD1 4.44Å; F779-L786 WeakPolarHBondContact O-CD2 3.27Å
787Y88.2Confident81.6Confident92 Ų9241.3 Ų41.336%0.36120%0.195SC..EExtended strand (participates in β ladder)trans-121150.4175.4-61-90.4000110F758 Y759 L761 T785F758-Y787 CarbonylContact C-O 3.54Å; F758-Y787 VanDerWaalsContact CA-O 3.25Å; F758-Y787 WeakPolarHBondContact CA-O 3.36Å; Y759-Y787 HydrophobicContact CE1-CG 4.48Å; Y759-Y787 HydrophobicContact CE2-CD2 4.24Å; Y759-Y787 HydrophobicContact CE2-CG 4.06Å; Y759-Y787 AromaticContact CZ-CG 3.94Å; Y759-Y787 PolarHBondContact N-O 2.87Å; Y759-Y787 PolarHBondContact O-N 3.26Å; L761-Y787 HydrophobicContact CB-CE2 3.94Å; L761-Y787 HydrophobicContact CD1-CD2 4.13Å; L761-Y787 HydrophobicContact CD1-CE1 4.24Å; L761-Y787 HydrophobicContact CD1-CE2 3.5Å; L761-Y787 HydrophobicContact CG-CD2 3.82Å; L761-Y787 HydrophobicContact CG-CE2 3.51Å; T785-Y787 WeakPolarHBondContact O-CD2 3.32Å
788E89.8Confident80.5Confident43 Ų4341 Ų4120%0.20119%0.194CC..EExtended strand (participates in β ladder)trans-115.5134.3175.7-170.3173.6175.800109.5S560 H561 F757 F758S560-E788 PolarHBondContact OG-OE1 2.63Å; H561-E788 IonicContact CD2-OE1 3.45Å; H561-E788 IonicContact CE1-OE1 3.65Å; H561-E788 PolarHBondContact CE1-OE1 2.78Å; H561-E788 IonicContact NE2-OE1 3.69Å; H561-E788 PolarHBondContact NE2-OE1 3.24Å; F757-E788 CarbonylContact O-C 3.47Å; F757-E788 WeakPolarHBondContact O-CA 3.39Å; F758-E788 HydrophobicContact CD1-CB 4.01Å; F758-E788 HydrophobicContact CD1-CG 4.09Å; F758-E788 HydrophobicContact CE1-CB 4.06Å; F758-E788 HydrophobicContact CE1-CG 3.91Å
789A92.2Very high78.8Confident0 Ų041.5 Ų41.50%020%0.195CC..EExtended strand (participates in β ladder)trans-97.4147.2175.300000110.9S560 L629 W630 V636 F757 Y759S560-A789 WeakPolarHBondContact CB-O 3.3Å; L629-A789 HydrophobicContact CB-CB 3.7Å; L629-A789 HydrophobicContact CD1-CB 4.41Å; L629-A789 HydrophobicContact CG-CB 4.47Å; W630-A789 CarbonylContact O-C 3.52Å; W630-A789 WeakPolarHBondContact O-CB 3.26Å; V636-A789 HydrophobicContact CG2-CB 4.37Å; F757-A789 HydrophobicContact CB-CB 4.04Å; F757-A789 PolarHBondContact O-N 2.95Å; Y759-A789 HydrophobicContact CD1-CB 4.33Å; Y759-A789 HydrophobicContact CE1-CB 4.23Å
790D88.6Confident76.8Confident61 Ų6142 Ų4233%0.32620%0.198SC..SBendtrans-81.3-29.6-177.1-58.6-53.1000112K559 S560 W630 S631 N632K559-D790 WeakPolarHBondContact CA-O 3.4Å; S560-D790 PolarHBondContact N-O 3.42Å; W630-D790 PolarHBondContact O-N 3.22Å; S631-D790 WeakPolarHBondContact CA-OD2 3.45Å; S631-D790 PolarHBondContact OG-OD2 3.23Å; S631-D790 VanDerWaalsContact OG-OD2 3.12Å; N632-D790 PolarHBondContact N-OD2 2.81Å
791E90.1Very high75.1Confident25 Ų2541.9 Ų41.912%0.11720%0.196CC..EExtended strand (participates in β ladder)trans-149.3141.5-173.4-159.6-174.7154.100112.3S557 M558 K559 L629 W630 R793S557-E791 WeakPolarHBondContact CB-OE1 3.26Å; S557-E791 PolarHBondContact OG-OE1 3.05Å; M558-E791 WeakPolarHBondContact O-CA 3.26Å; M558-E791 WeakPolarHBondContact O-CG 3.13Å; K559-E791 HydrophobicContact CG-CG 4.27Å; L629-E791 WeakPolarHBondContact CA-O 3.47Å; W630-E791 HydrophobicContact CB-CB 4.23Å; W630-E791 PolarHBondContact N-O 2.89Å; W630-E791 PolarHBondContact O-N 2.83Å; W630-E791 VanDerWaalsContact O-N 3.15Å; E791-R793 HydrophobicContact CG-CG 4.2Å; E791-R793 IonicContact OE1-CZ 3.47Å; E791-R793 IonicContact OE1-NE 2.67Å; E791-R793 PolarHBondContact OE1-NE 3.14Å; E791-R793 IonicContact OE1-NH2 3.67Å; E791-R793 IonicContact OE2-CZ 2.86Å; E791-R793 IonicContact OE2-NE 2.81Å; E791-R793 PolarHBondContact OE2-NE 2.98Å; E791-R793 IonicContact OE2-NH2 3.48Å; E791-R793 PolarHBondContact OE2-NH2 3.48Å
792L92.8Very high72.9Confident0 Ų041.2 Ų41.20%019%0.191CC..EExtended strand (participates in β ladder)trans-101.8129.5168164.962.2000108.6F556 S557 M558 F627 L629 F682 I721 F757 I794F556-L792 HydrophobicContact CE1-CD2 4.35Å; S557-L792 CarbonylContact C-O 3.55Å; S557-L792 VanDerWaalsContact CA-O 3.24Å; S557-L792 WeakPolarHBondContact CA-O 3.2Å; M558-L792 PolarHBondContact N-O 3.29Å; M558-L792 PolarHBondContact O-N 2.83Å; F627-L792 HydrophobicContact CD2-CD1 3.66Å; F627-L792 HydrophobicContact CE1-CD1 4.28Å; F627-L792 HydrophobicContact CE2-CD1 3.16Å; F627-L792 HydrophobicContact CE2-CD2 4.38Å; F627-L792 HydrophobicContact CE2-CG 4.4Å; F627-L792 HydrophobicContact CG-CD1 4.42Å; F627-L792 HydrophobicContact CZ-CD1 3.5Å; L629-L792 HydrophobicContact CD2-CB 4.09Å; L629-L792 HydrophobicContact CD2-CD1 3.83Å; F682-L792 HydrophobicContact CD2-CD2 4.12Å; F682-L792 HydrophobicContact CE2-CD2 4.32Å; I721-L792 HydrophobicContact CD1-CD2 4.32Å; F757-L792 HydrophobicContact CD1-CB 4.43Å; F757-L792 HydrophobicContact CD2-CB 4.15Å; F757-L792 HydrophobicContact CE1-CB 4.01Å; F757-L792 HydrophobicContact CE1-CD2 4.27Å; F757-L792 HydrophobicContact CE2-CB 3.68Å; F757-L792 HydrophobicContact CG-CB 4.5Å; F757-L792 HydrophobicContact CZ-CB 3.61Å; F757-L792 HydrophobicContact CZ-CD2 4.47Å; L792-I794 HydrophobicContact CD1-CG1 4.39Å
793R90.2Very high71.1Confident21 Ų2137.8 Ų37.88%0.07918%0.184CC..EExtended strand (participates in β ladder)trans-127.6138.9175.3-56.5-170.3-179.3169.3-9.4111.2D545 L554 E628 E791 Y795D545-R793 IonicContact OD1-CZ 3.69Å; D545-R793 IonicContact OD1-NH1 3.56Å; D545-R793 PolarHBondContact OD1-NH1 3.47Å; D545-R793 IonicContact OD2-CZ 2.57Å; D545-R793 VanDerWaalsContact OD2-CZ 3.31Å; D545-R793 IonicContact OD2-NH1 3.42Å; D545-R793 PolarHBondContact OD2-NH1 3.23Å; D545-R793 IonicContact OD2-NH2 2.86Å; L554-R793 HydrophobicContact CD1-CB 4.11Å; E628-R793 PolarHBondContact N-O 3.34Å; E628-R793 PolarHBondContact O-N 3.47Å; E791-R793 HydrophobicContact CG-CG 4.2Å; E791-R793 IonicContact OE1-CZ 3.47Å; E791-R793 IonicContact OE1-NE 2.67Å; E791-R793 PolarHBondContact OE1-NE 3.14Å; E791-R793 IonicContact OE1-NH2 3.67Å; E791-R793 IonicContact OE2-CZ 2.86Å; E791-R793 IonicContact OE2-NE 2.81Å; E791-R793 PolarHBondContact OE2-NE 2.98Å; E791-R793 IonicContact OE2-NH2 3.48Å; E791-R793 PolarHBondContact OE2-NH2 3.48Å; R793-Y795 HydrophobicContact CB-CD2 4.39Å; R793-Y795 HydrophobicContact CB-CE2 3.58Å; R793-Y795 WeakPolarHBondContact CD-OH 3.25Å
794I90.6Very high69.4Low0 Ų034.7 Ų34.70%017%0.172CC..EExtended strand (participates in β ladder)trans-125.7118.4176.1-61.2166.9000108.1M555 F556 M569 V625 L626 F627 W651 F682 L792M555-I794 WeakPolarHBondContact CA-O 3.03Å; M555-I794 WeakPolarHBondContact CB-O 3.42Å; M555-I794 PolarHBondContact N-O 3.01Å; F556-I794 HydrophobicContact CB-CB 4.24Å; F556-I794 HydrophobicContact CB-CD1 4.39Å; F556-I794 HydrophobicContact CD1-CD1 4.02Å; F556-I794 PolarHBondContact N-O 3.13Å; F556-I794 VanDerWaalsContact N-O 3.15Å; F556-I794 PolarHBondContact O-N 3.16Å; M569-I794 HydrophobicContact CE-CD1 3.77Å; M569-I794 HydrophobicContact SD-CD1 4.27Å; V625-I794 HydrophobicContact CG1-CG2 3.76Å; L626-I794 CarbonylContact O-C 3.56Å; L626-I794 VanDerWaalsContact O-CA 3.3Å; L626-I794 WeakPolarHBondContact O-CA 3.41Å; F627-I794 HydrophobicContact CD2-CG1 4.28Å; W651-I794 HydrophobicContact CH2-CD1 3.98Å; W651-I794 HydrophobicContact CH2-CG1 4.19Å; W651-I794 HydrophobicContact CH2-CG2 4.18Å; W651-I794 HydrophobicContact CZ2-CD1 3.76Å; W651-I794 HydrophobicContact CZ2-CG1 4.4Å; W651-I794 HydrophobicContact CZ2-CG2 4.2Å; F682-I794 HydrophobicContact CE2-CD1 4.09Å; F682-I794 HydrophobicContact CZ-CD1 4Å; L792-I794 HydrophobicContact CD1-CG1 4.39Å
795Y86.7Confident67.8Low0 Ų033.8 Ų33.80%017%0.168CC..EExtended strand (participates in β ladder)trans-109.6151175.3-52.7-99.6000110.6D545 H549 A552 I553 L554 V625 L626 E628 R793D545-Y795 HydrophobicContact CB-CE1 4.06Å; D545-Y795 WeakPolarHBondContact CB-OH 2.87Å; H549-Y795 AromaticContact CD2-CD1 3.86Å; H549-Y795 AromaticContact CD2-CD2 3.89Å; H549-Y795 AromaticContact CD2-CE1 3.67Å; H549-Y795 AromaticContact CD2-CE2 3.7Å; H549-Y795 AromaticContact CD2-CG 3.98Å; H549-Y795 AromaticContact CD2-CZ 3.59Å; H549-Y795 AromaticContact NE2-CE2 3.61Å; H549-Y795 AromaticContact NE2-CZ 3.71Å; A552-Y795 HydrophobicContact CB-CD1 4.39Å; A552-Y795 HydrophobicContact CB-CG 4.45Å; I553-Y795 CarbonylContact O-C 3.41Å; I553-Y795 WeakPolarHBondContact O-CA 3.47Å; L554-Y795 HydrophobicContact CB-CD1 3.87Å; L554-Y795 HydrophobicContact CB-CE1 3.8Å; L554-Y795 HydrophobicContact CD1-CD1 3.95Å; L554-Y795 HydrophobicContact CD1-CE1 3.6Å; L554-Y795 HydrophobicContact CD1-CE2 4.27Å; L554-Y795 HydrophobicContact CD1-CG 4.42Å; L554-Y795 HydrophobicContact CG-CE1 4.23Å; V625-Y795 CarbonylContact C-O 3.5Å; V625-Y795 WeakPolarHBondContact CA-O 3.48Å; L626-Y795 HydrophobicContact CB-CD2 4.44Å; L626-Y795 PolarHBondContact N-O 3.49Å; L626-Y795 PolarHBondContact O-N 2.6Å; E628-Y795 HydrophobicContact CG-CE2 4.49Å; R793-Y795 HydrophobicContact CB-CD2 4.39Å; R793-Y795 HydrophobicContact CB-CE2 3.58Å; R793-Y795 WeakPolarHBondContact CD-OH 3.25Å
796V80.8Confident65.9Low0 Ų037.5 Ų37.50%019%0.185CC..EExtended strand (participates in β ladder)trans-123.3138.9170.7-57.90000110.8I553 M555 W617 Y622 Y624 V625 P798I553-V796 HydrophobicContact CB-CG2 3.86Å; I553-V796 HydrophobicContact CD1-CG2 4.39Å; I553-V796 HydrophobicContact CG2-CG2 4.4Å; I553-V796 PolarHBondContact N-O 2.71Å; I553-V796 PolarHBondContact O-N 3.17Å; M555-V796 HydrophobicContact CB-CG1 4.04Å; M555-V796 HydrophobicContact CB-CG2 4.35Å; M555-V796 HydrophobicContact CE-CB 4.41Å; M555-V796 HydrophobicContact CE-CG1 4.16Å; M555-V796 HydrophobicContact CE-CG2 3.37Å; M555-V796 HydrophobicContact CG-CG1 4.25Å; W617-V796 HydrophobicContact CE3-CG1 4.42Å; W617-V796 HydrophobicContact CH2-CG1 4.22Å; W617-V796 HydrophobicContact CZ3-CG1 4.07Å; Y622-V796 HydrophobicContact CD1-CB 3.7Å; Y622-V796 HydrophobicContact CD1-CG2 3.43Å; Y622-V796 VanDerWaalsContact CD1-CG2 3.43Å; Y622-V796 HydrophobicContact CD2-CB 4.01Å; Y622-V796 HydrophobicContact CD2-CG1 4.18Å; Y622-V796 HydrophobicContact CD2-CG2 4.06Å; Y622-V796 HydrophobicContact CE1-CB 4.17Å; Y622-V796 HydrophobicContact CE1-CG2 3.38Å; Y622-V796 HydrophobicContact CE2-CB 4.42Å; Y622-V796 HydrophobicContact CE2-CG2 4Å; Y622-V796 HydrophobicContact CG-CB 3.65Å; Y622-V796 HydrophobicContact CG-CG1 4.28Å; Y622-V796 HydrophobicContact CG-CG2 3.81Å; Y624-V796 WeakPolarHBondContact O-CA 3.46Å; V625-V796 HydrophobicContact CG2-CG1 4.01Å; V796-P798 WeakPolarHBondContact O-CD 2.87Å
797I68.8Low63.6Low34 Ų3443.4 Ų43.417%0.17422%0.217CC..EExtended strand (participates in β ladder)trans-102.6109176.2-59.6-178.4000108.4A552 K623 Y624 L626 L801A552-I797 HydrophobicContact CB-CG1 3.75Å; K623-I797 PolarHBondContact N-O 2.83Å; Y624-I797 HydrophobicContact CD2-CD1 4.43Å; Y624-I797 PolarHBondContact O-N 3.23Å; L626-I797 HydrophobicContact CD1-CD1 3.49Å; L626-I797 VanDerWaalsContact CD1-CD1 3.49Å; L626-I797 HydrophobicContact CD1-CG1 3.67Å; I797-L801 HydrophobicContact CG2-CB 4.46Å
798P58.6Low61.3Low3 Ų343 Ų432%0.01924%0.24CC..EExtended strand (participates in β ladder)trans-69.6159.3178.629.4-35.9000112.6I553 Y622 V796 S800 L801 F844I553-P798 HydrophobicContact CD1-CG 4.06Å; Y622-P798 HydrophobicContact CD1-CB 4Å; Y622-P798 HydrophobicContact CE1-CB 4.18Å; V796-P798 WeakPolarHBondContact O-CD 2.87Å; P798-S800 PolarHBondContact O-N 3.46Å; P798-L801 HydrophobicContact CG-CD1 4.05Å; P798-L801 HydrophobicContact CG-CG 4.15Å; P798-L801 PolarHBondContact O-N 2.75Å; P798-F844 HydrophobicContact CB-CE2 3.84Å; P798-F844 HydrophobicContact CB-CZ 4.3Å; P798-F844 HydrophobicContact CG-CE2 4.28Å
799Y47.6Very low58.5Low39 Ų3945.7 Ų45.715%0.15326%0.255CS..G310 helixtrans-70.4-14.7175.1-72-85.9000114.2G620 Y622 K623 Q644 L801 M802 P803 S804G620-Y799 WeakPolarHBondContact O-CD2 3.28Å; G620-Y799 WeakPolarHBondContact O-CE2 3.39Å; Y622-Y799 VanDerWaalsContact O-CE2 3.3Å; Y622-Y799 WeakPolarHBondContact O-CE2 3Å; K623-Y799 HydrophobicContact CB-CD1 4.15Å; K623-Y799 HydrophobicContact CB-CE1 3.98Å; K623-Y799 HydrophobicContact CG-CE1 4.33Å; Q644-Y799 VanDerWaalsContact CA-OH 3.23Å; Q644-Y799 WeakPolarHBondContact CA-OH 3.46Å; Q644-Y799 VanDerWaalsContact CB-OH 3.25Å; Q644-Y799 WeakPolarHBondContact CB-OH 3.21Å; Q644-Y799 VanDerWaalsContact CG-OH 3.25Å; Q644-Y799 WeakPolarHBondContact CG-OH 3.19Å; Y799-L801 PolarHBondContact O-N 3.14Å; Y799-M802 CarbonylContact C-O 3.47Å; Y799-M802 WeakPolarHBondContact CA-O 3.36Å; Y799-M802 WeakPolarHBondContact CB-O 3.33Å; Y799-M802 WeakPolarHBondContact CD1-O 3.26Å; Y799-M802 CarbonylContact O-C 3.6Å; Y799-M802 VanDerWaalsContact O-CA 3.26Å; Y799-M802 WeakPolarHBondContact O-CA 3.22Å; Y799-M802 PolarHBondContact O-N 2.94Å; Y799-P803 WeakPolarHBondContact CD1-O 3.18Å; Y799-P803 CarbonylContact O-C 3.43Å; Y799-P803 WeakPolarHBondContact O-CA 3.43Å; Y799-S804 PolarHBondContact O-N 3.34Å
800S41.5Very low55.4Low10 Ų1047.3 Ų47.37%0.0726%0.264CS..G310 helixtrans-73.2-17.8173.150.70000113.6P798 M802 F844P798-S800 PolarHBondContact O-N 3.46Å; S800-M802 VanDerWaalsContact C-N 3.28Å; S800-F844 VanDerWaalsContact OG-CD2 3.28Å; S800-F844 WeakPolarHBondContact OG-CD2 3.42Å; S800-F844 VanDerWaalsContact OG-CE1 3.25Å; S800-F844 WeakPolarHBondContact OG-CE1 3.43Å; S800-F844 WeakPolarHBondContact OG-CE2 3.46Å; S800-F844 WeakPolarHBondContact OG-CZ 3.38Å
801L42.1Very low52.6Low18 Ų1849 Ų499%0.09427%0.273CS..G310 helixtrans-84.8-5.1164.5-64.6176.3000111.6G551 I797 P798 Y799 L817 A843 Y856G551-L801 WeakPolarHBondContact O-CD1 3.21Å; I797-L801 HydrophobicContact CG2-CB 4.46Å; P798-L801 HydrophobicContact CG-CD1 4.05Å; P798-L801 HydrophobicContact CG-CG 4.15Å; P798-L801 PolarHBondContact O-N 2.75Å; Y799-L801 PolarHBondContact O-N 3.14Å; L801-L817 HydrophobicContact CD2-CB 4.34Å; L801-L817 HydrophobicContact CD2-CD2 4.45Å; L801-A843 HydrophobicContact CD2-CB 3.88Å; L801-A843 HydrophobicContact CG-CB 4.47Å; L801-Y856 HydrophobicContact CD2-CE1 3.99Å
802M29Very low49.7Very low68 Ų6852.9 Ų52.934%0.33530%0.299SS..SBendtrans179138.4166.2-93.9-149.992.600112.7K623 Y799 S800 K816K623-M802 HydrophobicContact CD-CB 4.44Å; Y799-M802 CarbonylContact C-O 3.47Å; Y799-M802 WeakPolarHBondContact CA-O 3.36Å; Y799-M802 WeakPolarHBondContact CB-O 3.33Å; Y799-M802 WeakPolarHBondContact CD1-O 3.26Å; Y799-M802 CarbonylContact O-C 3.6Å; Y799-M802 VanDerWaalsContact O-CA 3.26Å; Y799-M802 WeakPolarHBondContact O-CA 3.22Å; Y799-M802 PolarHBondContact O-N 2.94Å; S800-M802 VanDerWaalsContact C-N 3.28Å; M802-K816 HydrophobicContact CG-CD 4.48Å; M802-K816 HydrophobicContact CG-CG 4.12Å
803P28.7Very low46.9Very low53 Ų5356.4 Ų56.434%0.34432%0.316SS..PPolyproline II helix-50.4134.8-127.832.2-38.5000122.2Y799 T814Y799-P803 WeakPolarHBondContact CD1-O 3.18Å; Y799-P803 CarbonylContact O-C 3.43Å; Y799-P803 WeakPolarHBondContact O-CA 3.43Å; P803-T814 WeakPolarHBondContact CA-OG1 3.5Å; P803-T814 HydrophobicContact CB-CG2 3.53Å; P803-T814 WeakPolarHBondContact CB-OG1 3.35Å
804S30.7Very low44.7Very low49 Ų4957 Ų5734%0.34332%0.322SS..PPolyproline II helixtrans-84.8139.3169.856.20000112.9Y799Y799-S804 PolarHBondContact O-N 3.34Å
805K31.2Very low43.1Very low149 Ų14958.9 Ų58.965%0.64833%0.332SS*.PPolyproline II helixtrans-101.4139.1165-77.3178.5175-179.90108.4
806I29.9Very low42Very low104 Ų10462 Ų6253%0.53335%0.346SS..BIsolated β-bridgetrans-132.7132.4164.9-65.4177.3000107.3G808I806-G808 PolarHBondContact O-N 2.86Å
807D38.2Very low41.7Very low143 Ų14362 Ų6277%0.76535%0.346SS*.THydrogen-bonded Turntrans61.539.1166.2-56.9-19.6000118.3I809D807-I809 PolarHBondContact O-N 3.25Å
808G39.9Very low42.1Very low82 Ų8260.4 Ų60.485%0.84534%0.338SS*.THydrogen-bonded Turntrans68.4-9.4171.800000114.9I806I806-G808 PolarHBondContact O-N 2.86Å
809I29.7Very low43.3Very low100 Ų10060.3 Ų60.351%0.51334%0.337SS..BIsolated β-bridgetrans-86.6112.2170.9-59.1170.3000106.5F209 D807 L811F209-I809 HydrophobicContact CE1-CG2 3.86Å; F209-I809 HydrophobicContact CZ-CG2 3.8Å; D807-I809 PolarHBondContact O-N 3.25Å; I809-L811 VanDerWaalsContact C-N 3.34Å; I809-L811 PolarHBondContact O-N 3.41Å
810L28Very low45.2Very low34 Ų3458.4 Ų58.418%0.17833%0.329CS..  trans-67.892.1175.2-86130.7000109K213K213-L810 HydrophobicContact CD-CD2 3.97Å
811L29.4Very low47.4Very low98 Ų9858 Ų5851%0.51333%0.326SS..  trans-59.4137.8166.8-81.8140.2000109.3I809I809-L811 VanDerWaalsContact C-N 3.34Å; I809-L811 PolarHBondContact O-N 3.41Å
812P28.8Very low49.7Very low105 Ų10557.1 Ų57.168%0.68232%0.322SS*.  trans-54.7149.3179.520.7-30.5000110T814P812-T814 PolarHBondContact O-N 2.97Å
813Q35.6Very low52.5Low74 Ų7454.1 Ų54.135%0.34631%0.307SS..  trans-31.6110.3-177.3-71.1179.9-24.200110.5Y52 N815Y52-Q813 PolarHBondContact OH-NE2 3.1Å; Q813-N815 PolarHBondContact O-N 3.41Å; Q813-N815 VanDerWaalsContact O-N 3.16Å
814T43.7Very low55.2Low34 Ų3453.6 Ų53.621%0.20931%0.312CS..PPolyproline II helixtrans-61.2129.7-176.366.90000107.2P803 P812 K816P803-T814 WeakPolarHBondContact CA-OG1 3.5Å; P803-T814 HydrophobicContact CB-CG2 3.53Å; P803-T814 WeakPolarHBondContact CB-OG1 3.35Å; P812-T814 PolarHBondContact O-N 2.97Å; T814-K816 PolarHBondContact O-N 3.33Å; T814-K816 VanDerWaalsContact O-N 3.12Å
815N55.7Low57.7Low40 Ų4053.7 Ų53.721%0.21431%0.308CS..PPolyproline II helixtrans-53.4125.4169.6-55.9-38.3000108.2Q813 K892 W1049 S1050 N1051Q813-N815 PolarHBondContact O-N 3.41Å; Q813-N815 VanDerWaalsContact O-N 3.16Å; N815-K892 WeakPolarHBondContact ND2-CD 3.47Å; N815-W1049 HydrophobicContact CB-CB 3.23Å; N815-W1049 HydrophobicContact CB-CG 4.11Å; N815-S1050 CarbonylContact C-O 3.51Å; N815-S1050 WeakPolarHBondContact CA-O 3.43Å; N815-S1050 WeakPolarHBondContact CB-O 3.37Å; N815-N1051 WeakPolarHBondContact OD1-CB 3.41Å
816K65Low60.3Low65 Ų6548.8 Ų48.828%0.28329%0.289SS..EExtended strand (participates in β ladder)trans-59.6134.2170.9-65.2174.5-178.9170.30108.6M802 T814 L818 L860 W1049 S1050M802-K816 HydrophobicContact CG-CD 4.48Å; M802-K816 HydrophobicContact CG-CG 4.12Å; T814-K816 PolarHBondContact O-N 3.33Å; T814-K816 VanDerWaalsContact O-N 3.12Å; K816-L818 PolarHBondContact O-N 3.47Å; K816-L860 HydrophobicContact CD-CD1 4.36Å; K816-W1049 CarbonylContact O-C 3.55Å; K816-W1049 WeakPolarHBondContact O-CA 3.42Å; K816-S1050 WeakPolarHBondContact CB-OG 3.32Å; K816-S1050 PolarHBondContact N-O 3.36Å; K816-S1050 PolarHBondContact O-N 3.46Å; K816-S1050 PolarHBondContact O-OG 2.99Å
817L73Confident63Low1 Ų145.6 Ų45.61%0.00527%0.273CS..EExtended strand (participates in β ladder)trans-64.2125.1173.3-173.466.2000108.8L801 I820 A843 Y856 N858 T1047 W1049L801-L817 HydrophobicContact CD2-CB 4.34Å; L801-L817 HydrophobicContact CD2-CD2 4.45Å; L817-I820 HydrophobicContact CD1-CB 4.4Å; L817-I820 HydrophobicContact CD2-CB 4.49Å; L817-A843 HydrophobicContact CD2-CB 4.02Å; L817-A843 WeakPolarHBondContact CD2-O 3.33Å; L817-Y856 HydrophobicContact CB-CD1 4.29Å; L817-Y856 HydrophobicContact CB-CE1 4.17Å; L817-Y856 HydrophobicContact CD2-CD1 3.49Å; L817-Y856 VanDerWaalsContact CD2-CD1 3.49Å; L817-Y856 HydrophobicContact CD2-CE1 4.07Å; L817-Y856 HydrophobicContact CD2-CG 4.19Å; L817-Y856 HydrophobicContact CG-CD1 3.64Å; L817-Y856 HydrophobicContact CG-CE1 4.04Å; L817-Y856 WeakPolarHBondContact O-CE1 3.46Å; L817-N858 PolarHBondContact O-ND2 3.25Å; L817-T1047 HydrophobicContact CD1-CG2 3.26Å; L817-W1049 VanDerWaalsContact CA-CE3 3.49Å; L817-W1049 HydrophobicContact CB-CE3 3.7Å; L817-W1049 HydrophobicContact CB-CZ3 3.68Å; L817-W1049 HydrophobicContact CD1-CD2 3.88Å; L817-W1049 HydrophobicContact CD1-CE3 3.74Å; L817-W1049 HydrophobicContact CD1-CH2 4.08Å; L817-W1049 HydrophobicContact CD1-CZ2 4.23Å; L817-W1049 HydrophobicContact CD1-CZ3 3.84Å; L817-W1049 HydrophobicContact CG-CE3 4.32Å; L817-W1049 HydrophobicContact CG-CZ3 4.27Å
818L77.3Confident65.4Low0 Ų038.9 Ų38.90%024%0.236CC..EExtended strand (participates in β ladder)trans-101.8-40.1175.6-71.4-173.9000112.3K816 N858 L861 F888 I891 I1048 S1050K816-L818 PolarHBondContact O-N 3.47Å; L818-N858 HydrophobicContact CD2-CB 4.2Å; L818-N858 VanDerWaalsContact O-CB 3.31Å; L818-N858 WeakPolarHBondContact O-CB 3.34Å; L818-N858 PolarHBondContact O-N 2.82Å; L818-L861 HydrophobicContact CB-CD1 4.47Å; L818-L861 HydrophobicContact CD1-CD2 4.46Å; L818-F888 HydrophobicContact CD1-CD2 3.76Å; L818-F888 HydrophobicContact CD1-CE2 3.66Å; L818-F888 HydrophobicContact CD1-CG 4.37Å; L818-F888 HydrophobicContact CD1-CZ 4.18Å; L818-F888 HydrophobicContact CD2-CD2 4.4Å; L818-F888 HydrophobicContact CD2-CE1 3.84Å; L818-F888 HydrophobicContact CD2-CE2 3.63Å; L818-F888 HydrophobicContact CD2-CZ 3.29Å; L818-F888 HydrophobicContact CG-CE2 4.28Å; L818-F888 HydrophobicContact CG-CZ 4.32Å; L818-I891 HydrophobicContact CD1-CD1 4.13Å; L818-I891 HydrophobicContact CD1-CG1 4.23Å; L818-I1048 WeakPolarHBondContact CA-O 3.47Å; L818-I1048 HydrophobicContact CB-CG2 4.34Å; L818-I1048 WeakPolarHBondContact CB-O 3.04Å; L818-I1048 HydrophobicContact CD1-CG2 4.46Å; L818-I1048 PolarHBondContact N-O 3.02Å; L818-S1050 WeakPolarHBondContact CD2-OG 3.49Å; L818-S1050 WeakPolarHBondContact CG-OG 3.43Å
819F84.3Confident67.8Low0 Ų035 Ų350%020%0.196CC..EExtended strand (participates in β ladder)trans-154.6138.5-175.2-176.1-82.9000109.4L821 F829 L832 W833 Y856 R857 L861 I1046 T1047 I1048F819-L821 HydrophobicContact CD1-CB 4.45Å; F819-L821 HydrophobicContact CE1-CB 3.51Å; F819-L821 HydrophobicContact CE1-CD2 4.4Å; F819-L821 HydrophobicContact CZ-CB 3.99Å; F819-L821 HydrophobicContact CZ-CD2 4.29Å; F819-F829 AromaticContact CD1-CE2 3.85Å; F819-F829 HydrophobicContact CD1-CE2 3.85Å; F819-F829 HydrophobicContact CD1-CZ 4.35Å; F819-F829 AromaticContact CE1-CD2 3.5Å; F819-F829 HydrophobicContact CE1-CD2 3.5Å; F819-F829 AromaticContact CE1-CE2 3.17Å; F819-F829 HydrophobicContact CE1-CE2 3.17Å; F819-F829 HydrophobicContact CE1-CG 4.45Å; F819-F829 AromaticContact CE1-CZ 3.91Å; F819-F829 HydrophobicContact CE1-CZ 3.91Å; F819-F829 AromaticContact CZ-CD2 3.64Å; F819-F829 HydrophobicContact CZ-CD2 3.64Å; F819-F829 AromaticContact CZ-CE2 3.6Å; F819-F829 HydrophobicContact CZ-CE2 3.6Å; F819-F829 HydrophobicContact CZ-CG 4.17Å; F819-F829 HydrophobicContact CZ-CZ 4.09Å; F819-L832 HydrophobicContact CE2-CB 4.11Å; F819-L832 HydrophobicContact CE2-CD2 3.67Å; F819-L832 HydrophobicContact CE2-CG 3.62Å; F819-L832 HydrophobicContact CZ-CB 4.3Å; F819-L832 HydrophobicContact CZ-CD2 3.66Å; F819-L832 HydrophobicContact CZ-CG 4.04Å; F819-W833 HydrophobicContact CB-CE3 4.48Å; F819-W833 HydrophobicContact CB-CZ3 4.11Å; F819-W833 AromaticContact CD2-CE3 3.7Å; F819-W833 HydrophobicContact CD2-CE3 3.7Å; F819-W833 HydrophobicContact CD2-CZ3 4.18Å; F819-W833 HydrophobicContact CE2-CB 4.23Å; F819-W833 AromaticContact CE2-CE3 3.95Å; F819-W833 HydrophobicContact CE2-CE3 3.95Å; F819-W833 HydrophobicContact CG-CE3 4.06Å; F819-W833 HydrophobicContact CG-CZ3 4.15Å; F819-Y856 CarbonylContact C-O 3.56Å; F819-Y856 VanDerWaalsContact CA-O 3.22Å; F819-Y856 WeakPolarHBondContact CA-O 2.93Å; F819-R857 HydrophobicContact CD2-CB 4.2Å; F819-R857 HydrophobicContact CD2-CG 4.31Å; F819-L861 HydrophobicContact CB-CD1 4.41Å; F819-I1046 HydrophobicContact CE1-CG2 4.25Å; F819-T1047 CarbonylContact O-C 3.58Å; F819-T1047 WeakPolarHBondContact O-CA 3.19Å; F819-I1048 HydrophobicContact CB-CB 4.01Å; F819-I1048 HydrophobicContact CB-CD1 4.23Å; F819-I1048 HydrophobicContact CB-CG1 4.37Å; F819-I1048 HydrophobicContact CD1-CD1 4.16Å; F819-I1048 HydrophobicContact CG-CD1 4.43Å; F819-I1048 PolarHBondContact N-O 2.86Å; F819-I1048 PolarHBondContact O-N 2.81Å
820I86.5Confident70.5Confident0 Ų031 Ų310%018%0.178CC..EExtended strand (participates in β ladder)trans-137.3144.2165.5-158.3172.2000108.9L817 P845 W855 Y856 Q1045 I1046 T1047L817-I820 HydrophobicContact CD1-CB 4.4Å; L817-I820 HydrophobicContact CD2-CB 4.49Å; I820-P845 HydrophobicContact CD1-CB 3.37Å; I820-P845 HydrophobicContact CD1-CG 4.08Å; I820-W855 CarbonylContact O-C 3.59Å; I820-W855 WeakPolarHBondContact O-CA 3.32Å; I820-Y856 VanDerWaalsContact CG2-N 3.33Å; I820-Y856 PolarHBondContact N-O 2.85Å; I820-Y856 PolarHBondContact O-N 3.07Å; I820-Q1045 HydrophobicContact CD1-CG 4.32Å; I820-Q1045 HydrophobicContact CG1-CG 4.01Å; I820-I1046 CarbonylContact C-O 3.24Å; I820-I1046 WeakPolarHBondContact CA-O 3.48Å; I820-I1046 WeakPolarHBondContact CG1-O 3.46Å; I820-T1047 HydrophobicContact CB-CG2 4.43Å; I820-T1047 HydrophobicContact CD1-CG2 4.1Å; I820-T1047 HydrophobicContact CG1-CG2 4.08Å; I820-T1047 WeakPolarHBondContact CG1-OG1 3.23Å
821L88.9Confident73.2Confident0 Ų034 Ų340%019%0.189CC..EExtended strand (participates in β ladder)trans-148.5116173176.763000109.6F819 I827 F829 L832 W855 T1026 Q1045 I1046F819-L821 HydrophobicContact CD1-CB 4.45Å; F819-L821 HydrophobicContact CE1-CB 3.51Å; F819-L821 HydrophobicContact CE1-CD2 4.4Å; F819-L821 HydrophobicContact CZ-CB 3.99Å; F819-L821 HydrophobicContact CZ-CD2 4.29Å; L821-I827 HydrophobicContact CD1-CB 4.01Å; L821-F829 HydrophobicContact CD2-CB 3.9Å; L821-F829 HydrophobicContact CD2-CD2 3.99Å; L821-F829 HydrophobicContact CD2-CG 4.39Å; L821-L832 HydrophobicContact CD1-CD2 4.15Å; L821-W855 HydrophobicContact CD1-CB 4.02Å; L821-T1026 HydrophobicContact CD2-CG2 3.98Å; L821-Q1045 WeakPolarHBondContact O-CA 3.03Å; L821-I1046 HydrophobicContact CB-CG2 4.05Å; L821-I1046 PolarHBondContact N-O 3.18Å; L821-I1046 PolarHBondContact O-N 3.49Å
822D89.3Confident75.7Confident0 Ų029.4 Ų29.40%017%0.165CC..EExtended strand (participates in β ladder)trans-83126.9162.1-170.2-72.1000110.2G824 I825 C854 Q1044 Q1045D822-G824 PolarHBondContact O-N 3.06Å; D822-G824 WeakPolarHBondContact OD1-CA 3.36Å; D822-G824 PolarHBondContact OD1-N 2.72Å; D822-I825 HydrophobicContact CB-CD1 4.04Å; D822-I825 HydrophobicContact CB-CG1 4.16Å; D822-I825 WeakPolarHBondContact O-CG1 3.3Å; D822-I825 PolarHBondContact O-N 3.32Å; D822-C854 PolarHBondContact N-O 3.04Å; D822-C854 VanDerWaalsContact N-O 3.08Å; D822-Q1044 PolarHBondContact OD1-NE2 2.98Å; D822-Q1044 WeakPolarHBondContact OD2-CG 3.08Å; D822-Q1045 HydrophobicContact CB-CG 4.31Å
823T89.3Confident78.3Confident5 Ų524.7 Ų24.73%0.03113%0.134CC..G310 helixtrans-66.4-17-177.761.20000113.6I825 N826 K1024 T1026 L1028 Q1044T823-I825 PolarHBondContact O-N 3.48Å; T823-N826 PolarHBondContact O-N 3.47Å; T823-K1024 PolarHBondContact OG1-NZ 2.58Å; T823-T1026 HydrophobicContact CG2-CG2 4.24Å; T823-L1028 HydrophobicContact CG2-CB 4.37Å; T823-L1028 HydrophobicContact CG2-CD1 3.58Å; T823-L1028 HydrophobicContact CG2-CG 3.62Å; T823-Q1044 WeakPolarHBondContact CB-O 3.37Å; T823-Q1044 WeakPolarHBondContact CG2-O 3.3Å; T823-Q1044 PolarHBondContact N-O 2.74Å; T823-Q1044 PolarHBondContact OG1-NE2 3.21Å; T823-Q1044 PolarHBondContact OG1-O 2.94Å
824G85.2Confident80.3Confident43 Ų4326.9 Ų26.944%0.44314%0.14SC..G310 helixtrans-69.9-18.9175.500000113.8D822 N826D822-G824 PolarHBondContact O-N 3.06Å; D822-G824 WeakPolarHBondContact OD1-CA 3.36Å; D822-G824 PolarHBondContact OD1-N 2.72Å; G824-N826 PolarHBondContact O-N 3Å
825I83.2Confident81.5Confident50 Ų5028 Ų2826%0.25614%0.143SC..G310 helixtrans-77.2-12.3177.7-50.4176.7000111.3D822 T823 I827 H853 C854 W855D822-I825 HydrophobicContact CB-CD1 4.04Å; D822-I825 HydrophobicContact CB-CG1 4.16Å; D822-I825 WeakPolarHBondContact O-CG1 3.3Å; D822-I825 PolarHBondContact O-N 3.32Å; T823-I825 PolarHBondContact O-N 3.48Å; I825-I827 VanDerWaalsContact C-N 3.3Å; I825-I827 HydrophobicContact CB-CD1 4.42Å; I825-I827 HydrophobicContact CB-CG1 4.5Å; I825-I827 HydrophobicContact CG2-CD1 3.52Å; I825-I827 HydrophobicContact CG2-CG1 3.87Å; I825-I827 PolarHBondContact O-N 3.03Å; I825-H853 VanDerWaalsContact CD1-C 3.48Å; I825-C854 VanDerWaalsContact CD1-CA 3.43Å; I825-C854 VanDerWaalsContact CD1-O 3.31Å; I825-C854 WeakPolarHBondContact CD1-O 3.3Å; I825-W855 HydrophobicContact CD1-CB 3.98Å; I825-W855 HydrophobicContact CD1-CG 4.2Å
826N86.4Confident81.7Confident46 Ų4633.1 Ų33.125%0.24617%0.165CC..  trans58.338.9178.8-161.824.7000114.2T823 G824 E1002 T1023 K1024 L1025T823-N826 PolarHBondContact O-N 3.47Å; G824-N826 PolarHBondContact O-N 3Å; N826-E1002 PolarHBondContact ND2-OE1 3.08Å; N826-T1023 PolarHBondContact ND2-O 3.2Å; N826-T1023 VanDerWaalsContact ND2-O 3.07Å; N826-T1023 PolarHBondContact OD1-O 3.38Å; N826-K1024 WeakPolarHBondContact OD1-CA 3.3Å; N826-L1025 VanDerWaalsContact O-CD1 3.28Å; N826-L1025 WeakPolarHBondContact O-CD1 3.44Å; N826-L1025 WeakPolarHBondContact OD1-CG 3.32Å; N826-L1025 PolarHBondContact OD1-N 3.47Å
827I85Confident81.3Confident38 Ų3834 Ų3420%0.19517%0.172CC..  trans-100.5140.3172.5-62.4169.8000109L821 I825 L832 W855 T1026L821-I827 HydrophobicContact CD1-CB 4.01Å; I825-I827 VanDerWaalsContact C-N 3.3Å; I825-I827 HydrophobicContact CB-CD1 4.42Å; I825-I827 HydrophobicContact CB-CG1 4.5Å; I825-I827 HydrophobicContact CG2-CD1 3.52Å; I825-I827 HydrophobicContact CG2-CG1 3.87Å; I825-I827 PolarHBondContact O-N 3.03Å; I827-L832 HydrophobicContact CG2-CB 3.83Å; I827-L832 HydrophobicContact CG2-CD2 4.43Å; I827-W855 HydrophobicContact CD1-CB 4.43Å; I827-W855 HydrophobicContact CD1-CD2 3.95Å; I827-W855 HydrophobicContact CD1-CG 3.73Å; I827-T1026 PolarHBondContact O-OG1 2.79Å
828S89Confident80.7Confident1 Ų134 Ų341%0.00717%0.172CC..  trans-68.9125.3173.2174.40000111.4S830 K831 L832 R999 T1026S828-S830 PolarHBondContact O-N 2.8Å; S828-S830 PolarHBondContact OG-OG 2.84Å; S828-K831 PolarHBondContact O-N 2.81Å; S828-K831 PolarHBondContact OG-N 2.88Å; S828-L832 WeakPolarHBondContact O-CB 3.35Å; S828-L832 PolarHBondContact O-N 2.69Å; S828-R999 WeakPolarHBondContact CB-O 2.98Å; S828-R999 PolarHBondContact OG-O 3.01Å; S828-T1026 WeakPolarHBondContact CA-OG1 3.32Å
829F91.1Very high79.8Confident0 Ų034 Ų340%017%0.172CC..Hα-helixtrans-58.9-47.7177.6-176.2-76.9000110.5F819 L821 K831 W833 F943 N965 F966 V996 T1026 I1046 I1048F819-F829 AromaticContact CD1-CE2 3.85Å; F819-F829 HydrophobicContact CD1-CE2 3.85Å; F819-F829 HydrophobicContact CD1-CZ 4.35Å; F819-F829 AromaticContact CE1-CD2 3.5Å; F819-F829 HydrophobicContact CE1-CD2 3.5Å; F819-F829 AromaticContact CE1-CE2 3.17Å; F819-F829 HydrophobicContact CE1-CE2 3.17Å; F819-F829 HydrophobicContact CE1-CG 4.45Å; F819-F829 AromaticContact CE1-CZ 3.91Å; F819-F829 HydrophobicContact CE1-CZ 3.91Å; F819-F829 AromaticContact CZ-CD2 3.64Å; F819-F829 HydrophobicContact CZ-CD2 3.64Å; F819-F829 AromaticContact CZ-CE2 3.6Å; F819-F829 HydrophobicContact CZ-CE2 3.6Å; F819-F829 HydrophobicContact CZ-CG 4.17Å; F819-F829 HydrophobicContact CZ-CZ 4.09Å; L821-F829 HydrophobicContact CD2-CB 3.9Å; L821-F829 HydrophobicContact CD2-CD2 3.99Å; L821-F829 HydrophobicContact CD2-CG 4.39Å; F829-K831 PolarHBondContact O-N 2.79Å; F829-W833 HydrophobicContact CD1-CB 4.16Å; F829-W833 HydrophobicContact CE1-CB 4.01Å; F829-W833 HydrophobicContact CE1-CD2 4.05Å; F829-W833 AromaticContact CE1-CE3 3.83Å; F829-W833 HydrophobicContact CE1-CE3 3.83Å; F829-W833 HydrophobicContact CE1-CG 4.13Å; F829-W833 HydrophobicContact CZ-CD2 4.36Å; F829-W833 AromaticContact CZ-CE3 3.69Å; F829-W833 HydrophobicContact CZ-CE3 3.69Å; F829-W833 HydrophobicContact CZ-CZ3 4.22Å; F829-W833 WeakPolarHBondContact O-CA 3.18Å; F829-W833 WeakPolarHBondContact O-CB 3.37Å; F829-W833 PolarHBondContact O-N 2.69Å; F829-F943 HydrophobicContact CD1-CE1 4.44Å; F829-F943 HydrophobicContact CE1-CE1 4.11Å; F829-F943 HydrophobicContact CE1-CZ 4.08Å; F829-N965 HydrophobicContact CD1-CB 3.81Å; F829-N965 HydrophobicContact CE1-CB 4.08Å; F829-F966 AromaticContact CE1-CE2 3.97Å; F829-F966 HydrophobicContact CE1-CE2 3.97Å; F829-F966 HydrophobicContact CE1-CZ 4.45Å; F829-F966 HydrophobicContact CE2-CE2 4.47Å; F829-F966 HydrophobicContact CZ-CD2 4.41Å; F829-F966 AromaticContact CZ-CE2 3.61Å; F829-F966 HydrophobicContact CZ-CE2 3.61Å; F829-F966 HydrophobicContact CZ-CZ 4.31Å; F829-V996 HydrophobicContact CB-CG1 4.35Å; F829-V996 HydrophobicContact CD1-CG1 4.29Å; F829-V996 HydrophobicContact CD2-CG1 3.95Å; F829-V996 HydrophobicContact CE2-CG1 4.37Å; F829-V996 HydrophobicContact CG-CG1 3.94Å; F829-T1026 HydrophobicContact CB-CG2 3.8Å; F829-T1026 PolarHBondContact N-OG1 2.79Å; F829-I1046 HydrophobicContact CD2-CG2 4.03Å; F829-I1046 HydrophobicContact CE2-CD1 4.1Å; F829-I1046 HydrophobicContact CE2-CG2 3.86Å; F829-I1048 HydrophobicContact CE2-CD1 4.36Å; F829-I1048 HydrophobicContact CZ-CD1 4.02Å
830S85.8Confident78.2Confident18 Ų1834.8 Ų34.813%0.12618%0.177CC..Hα-helixtrans-59.2-47.7177.555.50000111.3S828 W833 Y834 N965 S998 N1000S828-S830 PolarHBondContact O-N 2.8Å; S828-S830 PolarHBondContact OG-OG 2.84Å; S830-W833 CarbonylContact O-C 3.59Å; S830-W833 PolarHBondContact O-N 3.33Å; S830-Y834 WeakPolarHBondContact O-CD2 3.41Å; S830-Y834 PolarHBondContact O-N 2.8Å; S830-N965 WeakPolarHBondContact CB-ND2 3.43Å; S830-S998 WeakPolarHBondContact CB-OG 3.22Å; S830-S998 PolarHBondContact N-OG 3.3Å; S830-S998 VanDerWaalsContact N-OG 3.12Å; S830-S998 PolarHBondContact OG-OG 2.97Å; S830-N1000 PolarHBondContact OG-OD1 3.43Å
831K83.8Confident76.2Confident97 Ų9735.7 Ų35.742%0.42218%0.184SC..Hα-helixtrans-61.9-51.5-178.1-167178.5-179.6177.20110.9S828 F829 W833 Y834 Q835S828-K831 PolarHBondContact O-N 2.81Å; S828-K831 PolarHBondContact OG-N 2.88Å; F829-K831 PolarHBondContact O-N 2.79Å; K831-W833 VanDerWaalsContact C-N 3.31Å; K831-W833 PolarHBondContact O-N 2.74Å; K831-Y834 PolarHBondContact O-N 2.74Å; K831-Y834 VanDerWaalsContact O-N 3.14Å; K831-Q835 HydrophobicContact CG-CG 4.37Å; K831-Q835 WeakPolarHBondContact O-CB 3.34Å; K831-Q835 WeakPolarHBondContact O-CG 3.37Å; K831-Q835 PolarHBondContact O-N 3.47Å; K831-Q835 VanDerWaalsContact O-N 3.07Å
832L83.1Confident74.4Confident1 Ų138.6 Ų38.61%0.00520%0.203CC..Hα-helixtrans-60-46.2176.4-178.360.8000110.1F819 L821 I827 S828 Y834 Q835 W855 R857F819-L832 HydrophobicContact CE2-CB 4.11Å; F819-L832 HydrophobicContact CE2-CD2 3.67Å; F819-L832 HydrophobicContact CE2-CG 3.62Å; F819-L832 HydrophobicContact CZ-CB 4.3Å; F819-L832 HydrophobicContact CZ-CD2 3.66Å; F819-L832 HydrophobicContact CZ-CG 4.04Å; L821-L832 HydrophobicContact CD1-CD2 4.15Å; I827-L832 HydrophobicContact CG2-CB 3.83Å; I827-L832 HydrophobicContact CG2-CD2 4.43Å; S828-L832 WeakPolarHBondContact O-CB 3.35Å; S828-L832 PolarHBondContact O-N 2.69Å; L832-Y834 PolarHBondContact O-N 2.79Å; L832-Y834 VanDerWaalsContact O-N 3.09Å; L832-Q835 PolarHBondContact O-N 3.43Å; L832-Q835 VanDerWaalsContact O-N 3.16Å; L832-W855 HydrophobicContact CD1-CD2 4.42Å; L832-W855 HydrophobicContact CD1-CE3 3.45Å; L832-W855 VanDerWaalsContact CD1-CE3 3.45Å; L832-W855 HydrophobicContact CD1-CZ3 3.65Å; L832-W855 HydrophobicContact CD2-CB 3.98Å; L832-W855 HydrophobicContact CD2-CE3 4.02Å; L832-W855 HydrophobicContact CG-CE3 4.4Å; L832-R857 HydrophobicContact CD1-CB 4.24Å; L832-R857 HydrophobicContact CG-CB 4.43Å; L832-R857 WeakPolarHBondContact O-CD 3.44Å
833W83.9Confident72.8Confident6 Ų638.7 Ų38.72%0.02321%0.205CC..Hα-helixtrans-59.6-20.9178.9-175.5-87.3000113.1F819 F829 S830 K831 L861 Y865 W918 F943 I1048F819-W833 HydrophobicContact CB-CE3 4.48Å; F819-W833 HydrophobicContact CB-CZ3 4.11Å; F819-W833 AromaticContact CD2-CE3 3.7Å; F819-W833 HydrophobicContact CD2-CE3 3.7Å; F819-W833 HydrophobicContact CD2-CZ3 4.18Å; F819-W833 HydrophobicContact CE2-CB 4.23Å; F819-W833 AromaticContact CE2-CE3 3.95Å; F819-W833 HydrophobicContact CE2-CE3 3.95Å; F819-W833 HydrophobicContact CG-CE3 4.06Å; F819-W833 HydrophobicContact CG-CZ3 4.15Å; F829-W833 HydrophobicContact CD1-CB 4.16Å; F829-W833 HydrophobicContact CE1-CB 4.01Å; F829-W833 HydrophobicContact CE1-CD2 4.05Å; F829-W833 AromaticContact CE1-CE3 3.83Å; F829-W833 HydrophobicContact CE1-CE3 3.83Å; F829-W833 HydrophobicContact CE1-CG 4.13Å; F829-W833 HydrophobicContact CZ-CD2 4.36Å; F829-W833 AromaticContact CZ-CE3 3.69Å; F829-W833 HydrophobicContact CZ-CE3 3.69Å; F829-W833 HydrophobicContact CZ-CZ3 4.22Å; F829-W833 WeakPolarHBondContact O-CA 3.18Å; F829-W833 WeakPolarHBondContact O-CB 3.37Å; F829-W833 PolarHBondContact O-N 2.69Å; S830-W833 CarbonylContact O-C 3.59Å; S830-W833 PolarHBondContact O-N 3.33Å; K831-W833 VanDerWaalsContact C-N 3.31Å; K831-W833 PolarHBondContact O-N 2.74Å; W833-L861 HydrophobicContact CH2-CD1 4.38Å; W833-L861 HydrophobicContact CH2-CD2 4.08Å; W833-L861 HydrophobicContact CZ2-CD2 4.22Å; W833-L861 HydrophobicContact CZ3-CD1 4.19Å; W833-Y865 WeakPolarHBondContact O-CE1 3.37Å; W833-Y865 PolarHBondContact O-OH 3.16Å; W833-W918 HydrophobicContact CZ2-CZ3 4.45Å; W833-F943 AromaticContact CD1-CE1 3.78Å; W833-F943 AromaticContact CD1-CZ 3.34Å; W833-F943 AromaticContact CD2-CZ 3.78Å; W833-F943 HydrophobicContact CD2-CZ 3.78Å; W833-F943 AromaticContact CE2-CE2 3.95Å; W833-F943 AromaticContact CE2-CZ 3.57Å; W833-F943 HydrophobicContact CG-CE1 4.05Å; W833-F943 AromaticContact CG-CZ 3.66Å; W833-F943 HydrophobicContact CG-CZ 3.66Å; W833-F943 HydrophobicContact CZ2-CE2 4.36Å; W833-F943 HydrophobicContact CZ2-CZ 4.3Å; W833-F943 AromaticContact NE1-CE2 3.6Å; W833-F943 AromaticContact NE1-CZ 3.29Å; W833-F943 VanDerWaalsContact NE1-CZ 3.29Å; W833-I1048 HydrophobicContact CE3-CD1 4.38Å; W833-I1048 HydrophobicContact CH2-CD1 4.23Å; W833-I1048 HydrophobicContact CZ3-CD1 3.55Å
834Y77Confident71.3Confident119 Ų11942.9 Ų42.947%0.46722%0.223SC..Hα-helixtrans-111.20.2178.1-71.3-69.4000114S830 K831 L832 Y865 F943S830-Y834 WeakPolarHBondContact O-CD2 3.41Å; S830-Y834 PolarHBondContact O-N 2.8Å; K831-Y834 PolarHBondContact O-N 2.74Å; K831-Y834 VanDerWaalsContact O-N 3.14Å; L832-Y834 PolarHBondContact O-N 2.79Å; L832-Y834 VanDerWaalsContact O-N 3.09Å; Y834-Y865 AromaticContact CD1-CD1 3.29Å; Y834-Y865 HydrophobicContact CD1-CD1 3.29Å; Y834-Y865 AromaticContact CD1-CE1 3.35Å; Y834-Y865 HydrophobicContact CD1-CE1 3.35Å; Y834-Y865 HydrophobicContact CD1-CG 4.37Å; Y834-Y865 AromaticContact CE1-CD1 3.68Å; Y834-Y865 HydrophobicContact CE1-CD1 3.68Å; Y834-Y865 AromaticContact CE1-CE1 3.9Å; Y834-Y865 HydrophobicContact CE1-CE1 3.9Å; Y834-Y865 HydrophobicContact CG-CD1 4.42Å; Y834-Y865 HydrophobicContact CG-CE1 4.17Å; Y834-F943 HydrophobicContact CE2-CD1 4.2Å; Y834-F943 HydrophobicContact CE2-CE1 4.25Å
835Q68.7Low70.3Confident59 Ų5941.3 Ų41.328%0.27621%0.205SC..SBendtrans-88.8151.4179.5-84.3174.8-27.300111.8K831 L832 I837 R857K831-Q835 HydrophobicContact CG-CG 4.37Å; K831-Q835 WeakPolarHBondContact O-CB 3.34Å; K831-Q835 WeakPolarHBondContact O-CG 3.37Å; K831-Q835 PolarHBondContact O-N 3.47Å; K831-Q835 VanDerWaalsContact O-N 3.07Å; L832-Q835 PolarHBondContact O-N 3.43Å; L832-Q835 VanDerWaalsContact O-N 3.16Å; Q835-I837 HydrophobicContact CB-CD1 4.41Å; Q835-I837 HydrophobicContact CB-CG1 4.26Å; Q835-I837 PolarHBondContact O-N 3.03Å; Q835-R857 WeakPolarHBondContact O-CD 3.48Å; Q835-R857 PolarHBondContact O-NE 3.38Å; Q835-R857 PolarHBondContact O-NH1 3.23Å
836E59Low69.1Low147 Ų14741.5 Ų41.569%0.68721%0.206SC*.SBendtrans-79.41.5177-64.8-174159.600114.3
837I57.7Low67.8Low82 Ų8245.3 Ų45.342%0.42122%0.22SC..  trans-80.5143.8-170.8-49.1172.3000111.1Q835 W855 R857Q835-I837 HydrophobicContact CB-CD1 4.41Å; Q835-I837 HydrophobicContact CB-CG1 4.26Å; Q835-I837 PolarHBondContact O-N 3.03Å; I837-W855 HydrophobicContact CB-CH2 4.5Å; I837-W855 HydrophobicContact CB-CZ3 4.5Å; I837-W855 HydrophobicContact CG2-CH2 3.57Å; I837-W855 HydrophobicContact CG2-CZ3 3.97Å; I837-R857 WeakPolarHBondContact O-CB 3.11Å
838A60.2Low66.6Low2 Ų251.3 Ų51.32%0.01725%0.247CC..  trans-116.8165.4172.900000112.5A547 W855 Y856 R857A547-A838 HydrophobicContact CB-CB 3.8Å; A547-A838 WeakPolarHBondContact CB-O 3.19Å; A838-W855 WeakPolarHBondContact O-CH2 3.06Å; A838-W855 WeakPolarHBondContact O-CZ3 3.35Å; A838-Y856 HydrophobicContact CB-CD2 4.42Å; A838-Y856 HydrophobicContact CB-CE2 4.21Å; A838-R857 VanDerWaalsContact CA-O 3.32Å; A838-R857 WeakPolarHBondContact CA-O 3.32Å; A838-R857 WeakPolarHBondContact CB-O 2.99Å
839S57.5Low65.1Low0 Ų057.7 Ų57.70%028%0.281CS..  trans-62.8168.3-158.557.20000117.8W855 Y856S839-W855 WeakPolarHBondContact CA-O 3.44Å; S839-W855 WeakPolarHBondContact CB-O 3.44Å; S839-Y856 VanDerWaalsContact CB-CA 3.49Å; S839-Y856 WeakPolarHBondContact OG-CD2 3.22Å
840P51.1Low63.8Low16 Ų1663.3 Ų63.310%0.10431%0.31CS..  trans-53.5153.2144.824.6-36.7000114W543 S842 C854 W855W543-P840 HydrophobicContact CG-CB 4.44Å; P840-S842 PolarHBondContact O-N 3.21Å; P840-C854 HydrophobicContact CG-CB 4.33Å; P840-W855 VanDerWaalsContact CD-CE2 3.49Å; P840-W855 VanDerWaalsContact CD-O 3.23Å; P840-W855 WeakPolarHBondContact CD-O 3.31Å
841P45.7Very low63Low20 Ų2063.1 Ų63.113%0.1331%0.307CS..SBendtrans-59.6-21.4-168.717.8-31.2000115.8I553 A843I553-P841 HydrophobicContact CB-CB 4.22Å; I553-P841 HydrophobicContact CG1-CB 4.1Å; I553-P841 WeakPolarHBondContact CG1-O 3.26Å; I553-P841 HydrophobicContact CG2-CB 4.25Å; P841-A843 PolarHBondContact O-N 2.03Å; P841-A843 VanDerWaalsContact O-N 3.16Å
842S49.8Very low62.3Low60 Ų6059.2 Ų59.242%0.4229%0.292SS..  trans-91.247.5-170.571.50000114.6P840 F844P840-S842 PolarHBondContact O-N 3.21Å; S842-F844 PolarHBondContact O-N 3.45Å
843A55.3Low62Low3 Ų366.2 Ų66.23%0.02532%0.324CS..  trans-65.120.3-169.200000116.7L801 L817 P841 Y856L801-A843 HydrophobicContact CD2-CB 3.88Å; L801-A843 HydrophobicContact CG-CB 4.47Å; L817-A843 HydrophobicContact CD2-CB 4.02Å; L817-A843 WeakPolarHBondContact CD2-O 3.33Å; P841-A843 PolarHBondContact O-N 2.03Å; P841-A843 VanDerWaalsContact O-N 3.16Å; A843-Y856 HydrophobicContact CB-CG 4.49Å
844F59.5Low61.6Low93 Ų9366 Ų6641%0.40832%0.323SS..  trans-81.8123.6165-78.5-93.4000110.1P798 S800 S842 L846 C852P798-F844 HydrophobicContact CB-CE2 3.84Å; P798-F844 HydrophobicContact CB-CZ 4.3Å; P798-F844 HydrophobicContact CG-CE2 4.28Å; S800-F844 VanDerWaalsContact OG-CD2 3.28Å; S800-F844 WeakPolarHBondContact OG-CD2 3.42Å; S800-F844 VanDerWaalsContact OG-CE1 3.25Å; S800-F844 WeakPolarHBondContact OG-CE1 3.43Å; S800-F844 WeakPolarHBondContact OG-CE2 3.46Å; S800-F844 WeakPolarHBondContact OG-CZ 3.38Å; S842-F844 PolarHBondContact O-N 3.45Å; F844-L846 PolarHBondContact O-N 3.05Å; F844-C852 WeakPolarHBondContact O-CB 3.09Å; F844-C852 PolarHBondContact O-SG 2.93Å
845P63.8Low61.8Low10 Ų1061.7 Ų61.77%0.06531%0.307CS..SBendtrans-55.9-33.7176.35.8-14.4000113.4I820 C852 Q1045 T1047 W1049I820-P845 HydrophobicContact CD1-CB 3.37Å; I820-P845 HydrophobicContact CD1-CG 4.08Å; P845-C852 PolarHBondContact O-N 3.45Å; P845-Q1045 PolarHBondContact O-NE2 3.29Å; P845-Q1045 PolarHBondContact O-OE1 3.49Å; P845-T1047 HydrophobicContact CG-CG2 4.26Å; P845-W1049 HydrophobicContact CG-CH2 3.8Å; P845-W1049 HydrophobicContact CG-CZ2 3.57Å
846L58Low62.2Low53 Ų5359 Ų5928%0.27729%0.294SS..EExtended strand (participates in β ladder)trans-131.9132.4-172.2-64.9166.3000110.2F844 I850 L851 F896F844-L846 PolarHBondContact O-N 3.05Å; L846-I850 CarbonylContact C-O 3.58Å; L846-I850 WeakPolarHBondContact CA-O 3.43Å; L846-L851 HydrophobicContact CD2-CD2 3.74Å; L846-L851 HydrophobicContact CD2-CG 4.34Å; L846-F896 HydrophobicContact CD1-CD1 4.35Å; L846-F896 HydrophobicContact CD1-CE1 3.84Å; L846-F896 HydrophobicContact CD1-CZ 4.39Å
847K57.7Low63Low127 Ų12752 Ų5255%0.55226%0.261SS*.EExtended strand (participates in β ladder)trans-122.4111.7171.3-177.4179.3-178.5-178.90108.5N849 I850K847-N849 VanDerWaalsContact C-N 3.27Å; K847-N849 PolarHBondContact O-N 3.02Å; K847-I850 PolarHBondContact N-O 2.91Å; K847-I850 WeakPolarHBondContact O-CB 3.41Å; K847-I850 PolarHBondContact O-N 3.01Å
848H60.3Low63.7Low164 Ų16448.8 Ų48.876%0.75925%0.245SC*.THydrogen-bonded Turntrans5145.4-173.7-51.2107.6000112.7I850H848-I850 PolarHBondContact O-N 3.34Å; H848-I850 VanDerWaalsContact O-N 3.14Å
849N58.2Low63.9Low134 Ų13452 Ų5272%0.71726%0.26SS*.THydrogen-bonded Turntrans62.77.8-173.9-60.9-16.2000115.9K847K847-N849 VanDerWaalsContact C-N 3.27Å; K847-N849 PolarHBondContact O-N 3.02Å
850I63.3Low64.2Low119 Ų11955.1 Ų55.161%0.6128%0.276SS*.EExtended strand (participates in β ladder)trans-95.9131.6173.4-55.7172.3000108.4L846 K847 H848 C852L846-I850 CarbonylContact C-O 3.58Å; L846-I850 WeakPolarHBondContact CA-O 3.43Å; K847-I850 PolarHBondContact N-O 2.91Å; K847-I850 WeakPolarHBondContact O-CB 3.41Å; K847-I850 PolarHBondContact O-N 3.01Å; H848-I850 PolarHBondContact O-N 3.34Å; H848-I850 VanDerWaalsContact O-N 3.14Å; I850-C852 PolarHBondContact O-N 3.33Å
851L69Low65Low14 Ų1454.5 Ų54.57%0.07327%0.272CS..EExtended strand (participates in β ladder)trans-57.5135.7174.5-75.4176.7000111.9L846 F896 D897 Q1044 Q1045L846-L851 HydrophobicContact CD2-CD2 3.74Å; L846-L851 HydrophobicContact CD2-CG 4.34Å; L851-F896 HydrophobicContact CD2-CB 3.75Å; L851-F896 HydrophobicContact CD2-CG 4.19Å; L851-D897 WeakPolarHBondContact CD1-O 3.4Å; L851-Q1044 HydrophobicContact CD1-CB 3.8Å; L851-Q1044 HydrophobicContact CD1-CG 3.62Å; L851-Q1045 HydrophobicContact CD1-CB 4.25Å; L851-Q1045 HydrophobicContact CD2-CB 3.91Å; L851-Q1045 HydrophobicContact CD2-CG 4.37Å
852C70.2Confident65.8Low14 Ų1455.6 Ų55.610%0.09528%0.276CS..PPolyproline II helixtrans-67.4138.7163.176.50000109.7F844 P845 I850 C854 Q1045F844-C852 WeakPolarHBondContact O-CB 3.09Å; F844-C852 PolarHBondContact O-SG 2.93Å; P845-C852 PolarHBondContact O-N 3.45Å; I850-C852 PolarHBondContact O-N 3.33Å; C852-C854 HydrophobicContact CB-CB 3.69Å; C852-C854 WeakPolarHBondContact CB-SG 3.24Å; C852-C854 PolarHBondContact O-N 3.45Å; C852-C854 WeakPolarHBondContact SG-CB 3.3Å; C852-C854 PolarHBondContact SG-N 3.18Å; C852-C854 VanDerWaalsContact SG-N 3.45Å; C852-C854 CovalentContact SG-SG 2.03Å; C852-C854 PolarHBondContact SG-SG 3.05Å; C852-Q1045 PolarHBondContact O-NE2 3.49Å; C852-Q1045 PolarHBondContact SG-NE2 2.87Å
853H76.1Confident65.9Low149 Ų14957.3 Ų57.369%0.6928%0.281SS*.SBendtrans-82.563.7159-72.265.5000107.9I825I825-H853 VanDerWaalsContact CD1-C 3.48Å
854C74.5Confident66.1Low0 Ų059.2 Ų59.20%029%0.287CS..  trans-127.7154.3-174.877.40000113.2D822 I825 P840 C852D822-C854 PolarHBondContact N-O 3.04Å; D822-C854 VanDerWaalsContact N-O 3.08Å; I825-C854 VanDerWaalsContact CD1-CA 3.43Å; I825-C854 VanDerWaalsContact CD1-O 3.31Å; I825-C854 WeakPolarHBondContact CD1-O 3.3Å; P840-C854 HydrophobicContact CG-CB 4.33Å; C852-C854 HydrophobicContact CB-CB 3.69Å; C852-C854 WeakPolarHBondContact CB-SG 3.24Å; C852-C854 PolarHBondContact O-N 3.45Å; C852-C854 WeakPolarHBondContact SG-CB 3.3Å; C852-C854 PolarHBondContact SG-N 3.18Å; C852-C854 VanDerWaalsContact SG-N 3.45Å; C852-C854 CovalentContact SG-SG 2.03Å; C852-C854 PolarHBondContact SG-SG 3.05Å
855W82.3Confident65.7Low30 Ų3057.1 Ų57.111%0.11428%0.277CS..EExtended strand (participates in β ladder)trans-127155.1170.658.9-82.2000107.9I820 L821 I825 I827 L832 I837 A838 S839 P840I820-W855 CarbonylContact O-C 3.59Å; I820-W855 WeakPolarHBondContact O-CA 3.32Å; L821-W855 HydrophobicContact CD1-CB 4.02Å; I825-W855 HydrophobicContact CD1-CB 3.98Å; I825-W855 HydrophobicContact CD1-CG 4.2Å; I827-W855 HydrophobicContact CD1-CB 4.43Å; I827-W855 HydrophobicContact CD1-CD2 3.95Å; I827-W855 HydrophobicContact CD1-CG 3.73Å; L832-W855 HydrophobicContact CD1-CD2 4.42Å; L832-W855 HydrophobicContact CD1-CE3 3.45Å; L832-W855 VanDerWaalsContact CD1-CE3 3.45Å; L832-W855 HydrophobicContact CD1-CZ3 3.65Å; L832-W855 HydrophobicContact CD2-CB 3.98Å; L832-W855 HydrophobicContact CD2-CE3 4.02Å; L832-W855 HydrophobicContact CG-CE3 4.4Å; I837-W855 HydrophobicContact CB-CH2 4.5Å; I837-W855 HydrophobicContact CB-CZ3 4.5Å; I837-W855 HydrophobicContact CG2-CH2 3.57Å; I837-W855 HydrophobicContact CG2-CZ3 3.97Å; A838-W855 WeakPolarHBondContact O-CH2 3.06Å; A838-W855 WeakPolarHBondContact O-CZ3 3.35Å; S839-W855 WeakPolarHBondContact CA-O 3.44Å; S839-W855 WeakPolarHBondContact CB-O 3.44Å; P840-W855 VanDerWaalsContact CD-CE2 3.49Å; P840-W855 VanDerWaalsContact CD-O 3.23Å; P840-W855 WeakPolarHBondContact CD-O 3.31Å
856Y77.1Confident64.6Low3 Ų364 Ų641%0.01231%0.306CS..EExtended strand (participates in β ladder)trans-156.9145.4178179.8-122.7000108.2N550 L801 L817 F819 I820 A838 S839 A843 N858N550-Y856 PolarHBondContact O-OH 3.02Å; N550-Y856 VanDerWaalsContact O-OH 3.05Å; L801-Y856 HydrophobicContact CD2-CE1 3.99Å; L817-Y856 HydrophobicContact CB-CD1 4.29Å; L817-Y856 HydrophobicContact CB-CE1 4.17Å; L817-Y856 HydrophobicContact CD2-CD1 3.49Å; L817-Y856 VanDerWaalsContact CD2-CD1 3.49Å; L817-Y856 HydrophobicContact CD2-CE1 4.07Å; L817-Y856 HydrophobicContact CD2-CG 4.19Å; L817-Y856 HydrophobicContact CG-CD1 3.64Å; L817-Y856 HydrophobicContact CG-CE1 4.04Å; L817-Y856 WeakPolarHBondContact O-CE1 3.46Å; F819-Y856 CarbonylContact C-O 3.56Å; F819-Y856 VanDerWaalsContact CA-O 3.22Å; F819-Y856 WeakPolarHBondContact CA-O 2.93Å; I820-Y856 VanDerWaalsContact CG2-N 3.33Å; I820-Y856 PolarHBondContact N-O 2.85Å; I820-Y856 PolarHBondContact O-N 3.07Å; A838-Y856 HydrophobicContact CB-CD2 4.42Å; A838-Y856 HydrophobicContact CB-CE2 4.21Å; S839-Y856 VanDerWaalsContact CB-CA 3.49Å; S839-Y856 WeakPolarHBondContact OG-CD2 3.22Å; A843-Y856 HydrophobicContact CB-CG 4.49Å; Y856-N858 HydrophobicContact CE1-CB 3.76Å; Y856-N858 PolarHBondContact OH-ND2 2.99Å
857R76.3Confident63.4Low0 Ų066.7 Ų66.70%033%0.326CS..EExtended strand (participates in β ladder)trans-140.7126.8165.8176.9-170.5168.7-77.9-10.9107.2F819 L832 Q835 I837 A838 L861 N862 Y865F819-R857 HydrophobicContact CD2-CB 4.2Å; F819-R857 HydrophobicContact CD2-CG 4.31Å; L832-R857 HydrophobicContact CD1-CB 4.24Å; L832-R857 HydrophobicContact CG-CB 4.43Å; L832-R857 WeakPolarHBondContact O-CD 3.44Å; Q835-R857 WeakPolarHBondContact O-CD 3.48Å; Q835-R857 PolarHBondContact O-NE 3.38Å; Q835-R857 PolarHBondContact O-NH1 3.23Å; I837-R857 WeakPolarHBondContact O-CB 3.11Å; A838-R857 VanDerWaalsContact CA-O 3.32Å; A838-R857 WeakPolarHBondContact CA-O 3.32Å; A838-R857 WeakPolarHBondContact CB-O 2.99Å; R857-L861 HydrophobicContact CG-CD1 3.92Å; R857-N862 PolarHBondContact NH1-OD1 2.85Å; R857-N862 PolarHBondContact NH2-OD1 3.3Å; R857-Y865 PolarHBondContact NE-OH 3.34Å; R857-Y865 VanDerWaalsContact NH2-CZ 3.29Å; R857-Y865 PolarHBondContact NH2-OH 2.69Å
858N72.6Confident62.3Low13 Ų1369.1 Ų69.17%0.0734%0.337CS..  trans-77.5133.3178.1-165.2-45.5000109.6L817 L818 Y856 L860 L861L817-N858 PolarHBondContact O-ND2 3.25Å; L818-N858 HydrophobicContact CD2-CB 4.2Å; L818-N858 VanDerWaalsContact O-CB 3.31Å; L818-N858 WeakPolarHBondContact O-CB 3.34Å; L818-N858 PolarHBondContact O-N 2.82Å; Y856-N858 HydrophobicContact CE1-CB 3.76Å; Y856-N858 PolarHBondContact OH-ND2 2.99Å; N858-L860 PolarHBondContact O-N 2.71Å; N858-L860 VanDerWaalsContact O-N 3.08Å; N858-L860 WeakPolarHBondContact OD1-CB 3.37Å; N858-L860 WeakPolarHBondContact OD1-CG 3.32Å; N858-L860 PolarHBondContact OD1-N 2.65Å; N858-L861 WeakPolarHBondContact O-CB 3.09Å; N858-L861 PolarHBondContact O-N 2.42Å
859Q62.8Low61Low71 Ų7167.6 Ų67.633%0.33234%0.339SS..G310 helixtrans-57.4-22.6175.3-70.1-173.2-12.600112.8N550 L861 N862N550-Q859 PolarHBondContact OD1-OE1 2.71Å; Q859-L861 PolarHBondContact O-N 2.84Å; Q859-N862 WeakPolarHBondContact O-CB 3.35Å; Q859-N862 PolarHBondContact O-N 2.94Å
860L63.8Low59.5Low65 Ų6568.5 Ų68.534%0.3434%0.339SS..G310 helixtrans-57-22.8173.9-65.3171.7000113K816 N858 N862 F888K816-L860 HydrophobicContact CD-CD1 4.36Å; N858-L860 PolarHBondContact O-N 2.71Å; N858-L860 VanDerWaalsContact O-N 3.08Å; N858-L860 WeakPolarHBondContact OD1-CB 3.37Å; N858-L860 WeakPolarHBondContact OD1-CG 3.32Å; N858-L860 PolarHBondContact OD1-N 2.65Å; L860-N862 VanDerWaalsContact C-N 3.28Å; L860-N862 PolarHBondContact O-N 2.75Å; L860-F888 HydrophobicContact CB-CE1 4.49Å; L860-F888 HydrophobicContact CB-CZ 3.7Å; L860-F888 HydrophobicContact CD1-CE1 3.93Å; L860-F888 HydrophobicContact CD1-CZ 3.95Å; L860-F888 HydrophobicContact CG-CZ 4.43Å
861L68.9Low57.8Low3 Ų373.5 Ų73.52%0.01635%0.352CS..G310 helixtrans-71.6-16.9172.6-71.1170000113.2L818 F819 W833 R857 N858 Q859 N863 W864 Y865 W918L818-L861 HydrophobicContact CB-CD1 4.47Å; L818-L861 HydrophobicContact CD1-CD2 4.46Å; F819-L861 HydrophobicContact CB-CD1 4.41Å; W833-L861 HydrophobicContact CH2-CD1 4.38Å; W833-L861 HydrophobicContact CH2-CD2 4.08Å; W833-L861 HydrophobicContact CZ2-CD2 4.22Å; W833-L861 HydrophobicContact CZ3-CD1 4.19Å; R857-L861 HydrophobicContact CG-CD1 3.92Å; N858-L861 WeakPolarHBondContact O-CB 3.09Å; N858-L861 PolarHBondContact O-N 2.42Å; Q859-L861 PolarHBondContact O-N 2.84Å; L861-N863 PolarHBondContact O-N 3.16Å; L861-W864 PolarHBondContact O-N 2.74Å; L861-Y865 WeakPolarHBondContact O-CE2 2.94Å; L861-W918 HydrophobicContact CD2-CZ3 4.39Å
862N61.6Low55.8Low43 Ų4380.6 Ų80.623%0.2338%0.384CS..G310 helixtrans-62.4-41.2179.5-73.5-7.6000111.8R857 Q859 L860 W864R857-N862 PolarHBondContact NH1-OD1 2.85Å; R857-N862 PolarHBondContact NH2-OD1 3.3Å; Q859-N862 WeakPolarHBondContact O-CB 3.35Å; Q859-N862 PolarHBondContact O-N 2.94Å; L860-N862 VanDerWaalsContact C-N 3.28Å; L860-N862 PolarHBondContact O-N 2.75Å; N862-W864 PolarHBondContact O-N 3.05Å
863N53.6Low53.9Low96 Ų9685.7 Ų85.751%0.51342%0.415SS..G310 helixtrans-69.3-1.6-178.4-61.3-31.4000113.5L861 L884L861-N863 PolarHBondContact O-N 3.16Å; N863-L884 HydrophobicContact CB-CD2 4.42Å; N863-L884 WeakPolarHBondContact ND2-CD2 3.23Å
864W59Low51.7Low42 Ų4287.8 Ų87.816%0.15943%0.425CS..G310 helixtrans-119.4-6.6-166.8-74.575.7000112.7L861 N862 V915 W918L861-W864 PolarHBondContact O-N 2.74Å; N862-W864 PolarHBondContact O-N 3.05Å; W864-V915 HydrophobicContact CB-CG2 3.5Å; W864-V915 HydrophobicContact CD2-CG2 4.18Å; W864-V915 HydrophobicContact CE3-CG2 3.54Å; W864-V915 HydrophobicContact CG-CG2 4.23Å; W864-V915 WeakPolarHBondContact O-CG2 3.48Å; W864-W918 AromaticContact CD2-CH2 3.97Å; W864-W918 HydrophobicContact CD2-CH2 3.97Å; W864-W918 AromaticContact CD2-CZ2 3.83Å; W864-W918 HydrophobicContact CD2-CZ2 3.83Å; W864-W918 AromaticContact CE3-CE2 3.9Å; W864-W918 AromaticContact CE3-CH2 3.54Å; W864-W918 HydrophobicContact CE3-CH2 3.54Å; W864-W918 AromaticContact CE3-CZ2 3.02Å; W864-W918 HydrophobicContact CE3-CZ2 3.02Å; W864-W918 HydrophobicContact CG-CH2 4.37Å; W864-W918 HydrophobicContact CH2-CZ2 4.21Å; W864-W918 AromaticContact CZ3-CE2 3.85Å; W864-W918 HydrophobicContact CZ3-CH2 4.18Å; W864-W918 AromaticContact CZ3-CZ2 3.23Å; W864-W918 HydrophobicContact CZ3-CZ2 3.23Å; W864-W918 AromaticContact CZ3-NE1 3.93Å
865Y49.8Very low49.7Very low49 Ų4995.9 Ų95.919%0.19247%0.468CS..SBendtrans-64.9145.4172.2-65.6-58.8000111.7W833 Y834 R857 L861 P867W833-Y865 WeakPolarHBondContact O-CE1 3.37Å; W833-Y865 PolarHBondContact O-OH 3.16Å; Y834-Y865 AromaticContact CD1-CD1 3.29Å; Y834-Y865 HydrophobicContact CD1-CD1 3.29Å; Y834-Y865 AromaticContact CD1-CE1 3.35Å; Y834-Y865 HydrophobicContact CD1-CE1 3.35Å; Y834-Y865 HydrophobicContact CD1-CG 4.37Å; Y834-Y865 AromaticContact CE1-CD1 3.68Å; Y834-Y865 HydrophobicContact CE1-CD1 3.68Å; Y834-Y865 AromaticContact CE1-CE1 3.9Å; Y834-Y865 HydrophobicContact CE1-CE1 3.9Å; Y834-Y865 HydrophobicContact CG-CD1 4.42Å; Y834-Y865 HydrophobicContact CG-CE1 4.17Å; R857-Y865 PolarHBondContact NE-OH 3.34Å; R857-Y865 VanDerWaalsContact NH2-CZ 3.29Å; R857-Y865 PolarHBondContact NH2-OH 2.69Å; L861-Y865 WeakPolarHBondContact O-CE2 2.94Å; Y865-P867 WeakPolarHBondContact O-CD 3.48Å
866K42.1Very low47.2Very low156 Ų156100.8 Ų100.868%0.67850%0.502SS*.  trans-41.1119.3169.4-89.1-178.4176.8174.50107.6K868K866-K868 PolarHBondContact O-N 3.12Å
867P32.5Very low44.9Very low108 Ų108108.2 Ų108.270%0.70154%0.542SS*.  trans-58.8104.6161.4-9.823.5000103.8Y865 T869Y865-P867 WeakPolarHBondContact O-CD 3.48Å; P867-T869 PolarHBondContact O-N 2.64Å; P867-T869 VanDerWaalsContact O-N 3.12Å
868K34.5Very low42.6Very low178 Ų178116.1 Ų116.177%0.77458%0.578SS**  trans-54126.5161.1-77.6-176.9177.9177.50103.6K866 H870K866-K868 PolarHBondContact O-N 3.12Å; K868-H870 PolarHBondContact O-N 3.48Å
869T32.9Very low40.4Very low132 Ų132124.8 Ų124.881%0.8162%0.616SS**SBendtrans-64.854.5-178.945.70000111.6P867P867-T869 PolarHBondContact O-N 2.64Å; P867-T869 VanDerWaalsContact O-N 3.12Å
870H26Very low38.9Very low154 Ų154129.5 Ų129.571%0.71364%0.643SS**  trans-132.342-177.1-73.671.1000109.3K868 H872K868-H870 PolarHBondContact O-N 3.48Å; H870-H872 PolarHBondContact O-N 2.86Å
871Y28Very low37.1Very low224 Ų224132.4 Ų132.488%0.87866%0.663SS**  trans-85.566.1150.4-80.7-79.2000107.8
872H27.5Very low35.3Very low163 Ų163136.9 Ų136.976%0.75569%0.694SS**  trans-95.3106.4154.2-96.7-67.4000107H870H870-H872 PolarHBondContact O-N 2.86Å
873T31Very low33.8Very low121 Ų121139.8 Ų139.874%0.74271%0.71SS**  trans54.681.4145.459.70000117.1
874Q29.6Very low32.9Very low193 Ų193140.7 Ų140.790%0.90271%0.714SS**  trans-145.1122137.5-69.9-162.2-14.400110T876Q874-T876 PolarHBondContact O-N 2.76Å
875N31.7Very low31.8Very low169 Ų169147.1 Ų147.190%0.90474%0.744SS**  trans-56.5111.9175.5-79.1-28.6000111.5
876T29Very low31.4Very low133 Ų133150.6 Ų150.682%0.81676%0.76SS**  trans-150.6105.214441.40000109.4Q874 H878Q874-T876 PolarHBondContact O-N 2.76Å; T876-H878 PolarHBondContact O-N 2.88Å
877N30.2Very low31.9Very low159 Ų159144.5 Ų144.585%0.8574%0.742SS**  trans-59.8114.5160.3-73.4-35.4000108.3
878H26.7Very low33.2Very low166 Ų166140.3 Ų140.377%0.76971%0.713SS**  trans-177.6128.3137.5-95.7-67.2000109T876T876-H878 PolarHBondContact O-N 2.88Å
879F26.9Very low34.7Very low195 Ų195133.6 Ų133.686%0.85568%0.684SS**  trans8259.2176.4-48.1-71.9000118
880L32.1Very low36.8Very low171 Ų171128.9 Ų128.990%0.89565%0.654SS**  trans-118.595.1156.8-76.5167.8000109.6
881T25.9Very low39.5Very low126 Ų126122 Ų12277%0.77362%0.622SS**  trans-153.490.6151390000110.1N883T881-N883 PolarHBondContact O-N 2.79Å
882S31Very low42.3Very low96 Ų96113.6 Ų113.667%0.67159%0.59SS**SBendtrans19.687.5137.360.20000119.1
883N30.8Very low45.3Very low105 Ų105106.1 Ų106.156%0.56156%0.555SS**  trans-147.62.5138.5-94.7-14.5000112.2T881 F885T881-N883 PolarHBondContact O-N 2.79Å; N883-F885 VanDerWaalsContact C-N 3.27Å; N883-F885 PolarHBondContact O-N 2.94Å
884L34.4Very low48.2Very low115 Ų115101.2 Ų101.260%0.60252%0.524SS*.THydrogen-bonded Turntrans-76.1-2.9-173.8-89.4134.1000115.2N863N863-L884 HydrophobicContact CB-CD2 4.42Å; N863-L884 WeakPolarHBondContact ND2-CD2 3.23Å
885F36Very low51.2Low176 Ų17692 Ų9277%0.77248%0.481SS*.THydrogen-bonded Turntrans-92.4-3.6-175-75.8-71.8000115.7N883 G887N883-F885 VanDerWaalsContact C-N 3.27Å; N883-F885 PolarHBondContact O-N 2.94Å; F885-G887 VanDerWaalsContact C-N 3.33Å; F885-G887 PolarHBondContact O-N 3.47Å
886F39.8Very low53.9Low122 Ų12284.4 Ų84.454%0.53544%0.44SS..SBendtrans-74.3-20.4-176.5-76.8-69.2000115Y911F886-Y911 AromaticContact CD1-CE2 3.98Å; F886-Y911 HydrophobicContact CD1-CE2 3.98Å; F886-Y911 AromaticContact CD1-CZ 3.93Å; F886-Y911 WeakPolarHBondContact CD1-OH 3.35Å
887G53.3Low56.7Low29 Ų2979.1 Ų79.130%0.29941%0.407SS..  trans61.6175.7173.200000116.6F885F885-G887 VanDerWaalsContact C-N 3.33Å; F885-G887 PolarHBondContact O-N 3.47Å
888F60.9Low59.1Low20 Ų2079.8 Ų79.89%0.08840%0.397CS..  trans-66.5136169.5-50-61.5000107.8L818 L860 N890 I891 T910 W918 S1050L818-F888 HydrophobicContact CD1-CD2 3.76Å; L818-F888 HydrophobicContact CD1-CE2 3.66Å; L818-F888 HydrophobicContact CD1-CG 4.37Å; L818-F888 HydrophobicContact CD1-CZ 4.18Å; L818-F888 HydrophobicContact CD2-CD2 4.4Å; L818-F888 HydrophobicContact CD2-CE1 3.84Å; L818-F888 HydrophobicContact CD2-CE2 3.63Å; L818-F888 HydrophobicContact CD2-CZ 3.29Å; L818-F888 HydrophobicContact CG-CE2 4.28Å; L818-F888 HydrophobicContact CG-CZ 4.32Å; L860-F888 HydrophobicContact CB-CE1 4.49Å; L860-F888 HydrophobicContact CB-CZ 3.7Å; L860-F888 HydrophobicContact CD1-CE1 3.93Å; L860-F888 HydrophobicContact CD1-CZ 3.95Å; L860-F888 HydrophobicContact CG-CZ 4.43Å; F888-N890 VanDerWaalsContact C-N 3.3Å; F888-I891 HydrophobicContact CB-CG1 4.39Å; F888-T910 CarbonylContact O-C 3.53Å; F888-T910 WeakPolarHBondContact O-CB 2.82Å; F888-T910 PolarHBondContact O-OG1 2.79Å; F888-W918 HydrophobicContact CD2-CH2 4.41Å; F888-S1050 VanDerWaalsContact CD1-OG 3.26Å; F888-S1050 WeakPolarHBondContact CD1-OG 3.46Å; F888-S1050 WeakPolarHBondContact CE1-OG 3.41Å
889Q65.4Low61.7Low36 Ų3677.3 Ų77.317%0.16839%0.389CS..SBendtrans-72.2-36.9177.1-58.3148.611.800109.9F47 D909 T910 Y911 N1051F47-Q889 VanDerWaalsContact CD2-CD 3.46Å; Q889-D909 CarbonylContact O-C 3.52Å; Q889-D909 WeakPolarHBondContact O-CA 3.44Å; Q889-T910 PolarHBondContact O-N 3.27Å; Q889-T910 PolarHBondContact O-OG1 2.85Å; Q889-Y911 HydrophobicContact CG-CD2 4.14Å; Q889-Y911 PolarHBondContact O-N 2.88Å; Q889-N1051 WeakPolarHBondContact CA-OD1 2.97Å; Q889-N1051 VanDerWaalsContact CB-OD1 3.22Å; Q889-N1051 WeakPolarHBondContact CB-OD1 3.36Å; Q889-N1051 PolarHBondContact N-OD1 2.98Å; Q889-N1051 PolarHBondContact OE1-ND2 3.33Å
890N76.8Confident64.2Low34 Ų3468.4 Ų68.418%0.18235%0.352CS..EExtended strand (participates in β ladder)trans-134.2145.7-179.6-45.2-32.2000110.5F888 I907 F908 K925 S1050 N1051F888-N890 VanDerWaalsContact C-N 3.3Å; N890-I907 HydrophobicContact CB-CG2 4.07Å; N890-F908 CarbonylContact C-O 3.57Å; N890-F908 WeakPolarHBondContact CA-O 3.36Å; N890-K925 PolarHBondContact OD1-NZ 3.29Å; N890-S1050 CarbonylContact O-C 3.37Å; N890-S1050 VanDerWaalsContact O-CA 3.32Å; N890-S1050 WeakPolarHBondContact O-CA 3.49Å; N890-N1051 HydrophobicContact CB-CB 4.26Å; N890-N1051 PolarHBondContact N-OD1 2.66Å; N890-N1051 PolarHBondContact ND2-ND2 3.27Å; N890-N1051 VanDerWaalsContact ND2-ND2 3.18Å; N890-N1051 PolarHBondContact O-N 3.08Å
891I83.1Confident66.6Low8 Ų865 Ų654%0.04133%0.331CS..EExtended strand (participates in β ladder)trans-115.6128165.8-69-177.2000109.3L818 F888 I893 I907 F908 T910 W918 I1048 W1049L818-I891 HydrophobicContact CD1-CD1 4.13Å; L818-I891 HydrophobicContact CD1-CG1 4.23Å; F888-I891 HydrophobicContact CB-CG1 4.39Å; I891-I893 HydrophobicContact CG2-CG1 4.13Å; I891-I907 CarbonylContact O-C 3.58Å; I891-I907 VanDerWaalsContact O-CA 3.3Å; I891-I907 WeakPolarHBondContact O-CA 3.09Å; I891-F908 PolarHBondContact N-O 3.08Å; I891-F908 PolarHBondContact O-N 2.87Å; I891-T910 HydrophobicContact CB-CG2 3.95Å; I891-T910 HydrophobicContact CD1-CG2 3.7Å; I891-T910 HydrophobicContact CG1-CG2 3.63Å; I891-W918 HydrophobicContact CD1-CD2 3.86Å; I891-W918 HydrophobicContact CD1-CE3 3.46Å; I891-W918 VanDerWaalsContact CD1-CE3 3.46Å; I891-W918 HydrophobicContact CD1-CH2 3.85Å; I891-W918 HydrophobicContact CD1-CZ2 4.17Å; I891-W918 HydrophobicContact CD1-CZ3 3.5Å; I891-W918 VanDerWaalsContact CD1-CZ3 3.5Å; I891-I1048 HydrophobicContact CG2-CG2 3.37Å; I891-W1049 CarbonylContact C-O 3.58Å; I891-W1049 VanDerWaalsContact CA-O 3.24Å; I891-W1049 WeakPolarHBondContact CA-O 3.45Å
892K86.3Confident69.4Low49 Ų4961.9 Ų61.921%0.21331%0.31CS..EExtended strand (participates in β ladder)trans-105.2120.6173.8179.1-179.6-176.3-160.90109.8N815 E894 C905 L906 I907 I1048 W1049N815-K892 WeakPolarHBondContact ND2-CD 3.47Å; K892-E894 HydrophobicContact CD-CG 4.39Å; K892-E894 WeakPolarHBondContact CE-OE1 3.38Å; K892-E894 HydrophobicContact CG-CG 4.2Å; K892-E894 IonicContact NZ-OE1 2.93Å; K892-E894 PolarHBondContact NZ-OE1 2.85Å; K892-C905 WeakPolarHBondContact CE-SG 3.26Å; K892-L906 CarbonylContact C-O 3.54Å; K892-L906 WeakPolarHBondContact CA-O 3.14Å; K892-I907 HydrophobicContact CB-CG1 4.09Å; K892-I907 HydrophobicContact CD-CD1 4.43Å; K892-I907 HydrophobicContact CD-CG1 4.49Å; K892-I907 HydrophobicContact CG-CD1 4.41Å; K892-I907 HydrophobicContact CG-CG1 3.94Å; K892-I1048 CarbonylContact O-C 3.59Å; K892-I1048 WeakPolarHBondContact O-CA 3.38Å; K892-W1049 HydrophobicContact CB-CB 4.35Å; K892-W1049 PolarHBondContact N-O 2.95Å; K892-W1049 PolarHBondContact O-N 3.36Å
893I91.4Very high72.1Confident5 Ų560.5 Ų60.53%0.02629%0.292CS..EExtended strand (participates in β ladder)trans-104.7128175.1-54.7-178.7000108.4I891 C905 L906 F908 F919 I1046 T1047 I1048I891-I893 HydrophobicContact CG2-CG1 4.13Å; I893-C905 CarbonylContact O-C 3.53Å; I893-C905 VanDerWaalsContact O-CA 3.28Å; I893-C905 WeakPolarHBondContact O-CA 3.34Å; I893-L906 HydrophobicContact CB-CB 4.49Å; I893-L906 PolarHBondContact N-O 3.32Å; I893-L906 PolarHBondContact O-N 3.22Å; I893-F908 HydrophobicContact CD1-CD2 4.37Å; I893-F908 HydrophobicContact CD1-CE2 4.07Å; I893-F919 HydrophobicContact CD1-CD2 3.8Å; I893-F919 HydrophobicContact CD1-CE2 3.85Å; I893-I1046 HydrophobicContact CG2-CD1 3.97Å; I893-I1046 HydrophobicContact CG2-CG1 4.11Å; I893-T1047 CarbonylContact C-O 3.47Å; I893-T1047 WeakPolarHBondContact CA-O 2.99Å; I893-I1048 HydrophobicContact CG1-CG1 4.22Å; I893-I1048 HydrophobicContact CG1-CG2 4.38Å; I893-I1048 HydrophobicContact CG2-CG1 4.38Å
894E90.4Very high74.9Confident18 Ų1855.5 Ų55.58%0.08427%0.265CS..EExtended strand (participates in β ladder)trans-123.3138.1176.9-66.5-178.8143.400110.5K892 F896 L902 C904 I1046 T1047 W1049K892-E894 HydrophobicContact CD-CG 4.39Å; K892-E894 WeakPolarHBondContact CE-OE1 3.38Å; K892-E894 HydrophobicContact CG-CG 4.2Å; K892-E894 IonicContact NZ-OE1 2.93Å; K892-E894 PolarHBondContact NZ-OE1 2.85Å; E894-F896 HydrophobicContact CB-CE2 3.63Å; E894-F896 HydrophobicContact CB-CZ 3.93Å; E894-L902 HydrophobicContact CB-CD1 3.67Å; E894-L902 HydrophobicContact CG-CD1 3.82Å; E894-C904 WeakPolarHBondContact CA-O 3.48Å; E894-I1046 WeakPolarHBondContact O-CA 3.08Å; E894-T1047 PolarHBondContact N-O 2.76Å; E894-T1047 PolarHBondContact O-N 3.04Å; E894-W1049 PolarHBondContact OE2-NE1 3.42Å
895L92.6Very high77.4Confident0 Ų050.3 Ų50.30%024%0.238CC..EExtended strand (participates in β ladder)trans-115.1139.5169.7-72.8-179.9000110.7K903 C904 F994 L1028 F1030 A1043 Q1045 I1046L895-K903 PolarHBondContact O-N 2.76Å; L895-C904 HydrophobicContact CB-CB 4.08Å; L895-C904 HydrophobicContact CD1-CB 4.11Å; L895-C904 HydrophobicContact CG-CB 4.38Å; L895-C904 PolarHBondContact N-O 3.44Å; L895-F994 HydrophobicContact CD1-CD2 3.56Å; L895-F994 HydrophobicContact CD1-CE2 3.41Å; L895-F994 VanDerWaalsContact CD1-CE2 3.41Å; L895-F994 HydrophobicContact CD2-CE2 4.29Å; L895-F994 HydrophobicContact CG-CD2 4.49Å; L895-F994 HydrophobicContact CG-CE2 3.9Å; L895-L1028 HydrophobicContact CD2-CB 4.4Å; L895-L1028 HydrophobicContact CD2-CD1 4.12Å; L895-L1028 HydrophobicContact CD2-CD2 4.41Å; L895-F1030 HydrophobicContact CD1-CB 4.07Å; L895-F1030 HydrophobicContact CD1-CD1 4.45Å; L895-F1030 HydrophobicContact CD1-CG 4.49Å; L895-A1043 HydrophobicContact CB-CB 4.33Å; L895-A1043 HydrophobicContact CD1-CB 4.27Å; L895-A1043 HydrophobicContact CD2-CB 4.27Å; L895-Q1045 WeakPolarHBondContact CA-O 3.25Å; L895-I1046 HydrophobicContact CD2-CB 3.7Å; L895-I1046 HydrophobicContact CD2-CD1 4.1Å; L895-I1046 HydrophobicContact CD2-CG1 3.86Å
896F89.4Confident80Confident9 Ų942 Ų424%0.03920%0.201CC..EExtended strand (participates in β ladder)trans-119.8143.7177.9-58.8-90.4000111.4L846 L851 E894 G900 H901 L902 Q1044 Q1045 T1047L846-F896 HydrophobicContact CD1-CD1 4.35Å; L846-F896 HydrophobicContact CD1-CE1 3.84Å; L846-F896 HydrophobicContact CD1-CZ 4.39Å; L851-F896 HydrophobicContact CD2-CB 3.75Å; L851-F896 HydrophobicContact CD2-CG 4.19Å; E894-F896 HydrophobicContact CB-CE2 3.63Å; E894-F896 HydrophobicContact CB-CZ 3.93Å; F896-G900 WeakPolarHBondContact CD1-O 3.09Å; F896-H901 VanDerWaalsContact CA-O 3.28Å; F896-H901 WeakPolarHBondContact CA-O 3.11Å; F896-L902 HydrophobicContact CD1-CB 4.25Å; F896-L902 HydrophobicContact CD1-CD1 4.45Å; F896-L902 HydrophobicContact CE1-CB 3.96Å; F896-L902 HydrophobicContact CE1-CD1 3.93Å; F896-L902 HydrophobicContact CZ-CD1 3.96Å; F896-Q1044 PolarHBondContact O-N 2.95Å; F896-Q1045 HydrophobicContact CB-CB 4.4Å; F896-Q1045 PolarHBondContact N-O 3.17Å; F896-Q1045 PolarHBondContact O-N 3.08Å; F896-T1047 WeakPolarHBondContact CE2-OG1 3.14Å
897D87Confident82.3Confident23 Ų2338 Ų3812%0.12319%0.185CC..  trans-74.7176.8168.972.812.7000111.7L851 I899 G900 H901 K903L851-D897 WeakPolarHBondContact CD1-O 3.4Å; D897-I899 PolarHBondContact O-N 3.48Å; D897-I899 VanDerWaalsContact O-N 3.08Å; D897-I899 WeakPolarHBondContact OD1-CA 3.24Å; D897-I899 PolarHBondContact OD1-N 3.27Å; D897-G900 PolarHBondContact O-N 3.39Å; D897-G900 PolarHBondContact OD1-N 2.82Å; D897-H901 PolarHBondContact N-O 2.85Å; D897-H901 IonicContact OD1-CG 3.65Å; D897-H901 PolarHBondContact OD1-N 3Å; D897-H901 IonicContact OD1-ND1 3.35Å; D897-H901 IonicContact OD2-CG 2.89Å; D897-H901 IonicContact OD2-ND1 3.22Å; D897-H901 PolarHBondContact OD2-ND1 3.37Å; D897-K903 HydrophobicContact CB-CD 4.47Å; D897-K903 HydrophobicContact CB-CG 3.94Å; D897-K903 VanDerWaalsContact CG-CE 3.5Å; D897-K903 WeakPolarHBondContact OD2-CE 3.26Å; D897-K903 IonicContact OD2-NZ 2.81Å; D897-K903 PolarHBondContact OD2-NZ 3.22Å
898R81.8Confident83.9Confident172 Ų17236.7 Ų36.765%0.64917%0.171SC*.THydrogen-bonded Turntrans-60.3-19.3-179-67.7-179179.3-174.3-0.6114.9Q1044R898-Q1044 HydrophobicContact CB-CB 4.43Å; R898-Q1044 HydrophobicContact CG-CB 3.96Å; R898-Q1044 HydrophobicContact CG-CG 4.29Å
899I80.9Confident84.9Confident115 Ų11537.8 Ų37.859%0.5918%0.178SC*.THydrogen-bonded Turntrans-93-14.3-178.5-53.6172.4000110D897D897-I899 PolarHBondContact O-N 3.48Å; D897-I899 VanDerWaalsContact O-N 3.08Å; D897-I899 WeakPolarHBondContact OD1-CA 3.24Å; D897-I899 PolarHBondContact OD1-N 3.27Å
900G78.3Confident85.4Confident8 Ų836 Ų368%0.08217%0.17CC..SBendtrans97.312.6-176.800000114.2F896 D897F896-G900 WeakPolarHBondContact CD1-O 3.09Å; D897-G900 PolarHBondContact O-N 3.39Å; D897-G900 PolarHBondContact OD1-N 2.82Å
901H83.5Confident84.9Confident99 Ų9939 Ų3946%0.45818%0.18SC..  trans-79.1133.4173.9-57.1131000110.9F896 D897 K903F896-H901 VanDerWaalsContact CA-O 3.28Å; F896-H901 WeakPolarHBondContact CA-O 3.11Å; D897-H901 PolarHBondContact N-O 2.85Å; D897-H901 IonicContact OD1-CG 3.65Å; D897-H901 PolarHBondContact OD1-N 3Å; D897-H901 IonicContact OD1-ND1 3.35Å; D897-H901 IonicContact OD2-CG 2.89Å; D897-H901 IonicContact OD2-ND1 3.22Å; D897-H901 PolarHBondContact OD2-ND1 3.37Å; H901-K903 PolarHBondContact O-N 2.75Å
902L84.4Confident84Confident61 Ų6141.8 Ų41.832%0.31921%0.21SC..EExtended strand (participates in β ladder)trans-62.2128.1171.5-177.168.7000109.7E894 F896 C904 C905 W928E894-L902 HydrophobicContact CB-CD1 3.67Å; E894-L902 HydrophobicContact CG-CD1 3.82Å; F896-L902 HydrophobicContact CD1-CB 4.25Å; F896-L902 HydrophobicContact CD1-CD1 4.45Å; F896-L902 HydrophobicContact CE1-CB 3.96Å; F896-L902 HydrophobicContact CE1-CD1 3.93Å; F896-L902 HydrophobicContact CZ-CD1 3.96Å; L902-C904 WeakPolarHBondContact CD1-O 2.93Å; L902-C905 HydrophobicContact CD2-CB 4.39Å; L902-W928 HydrophobicContact CG-CZ3 4.21Å
903K88.1Confident83Confident67 Ų6739.9 Ų39.929%0.29120%0.203SC..EExtended strand (participates in β ladder)trans-119-24.6-178.3-69-55-178.6-167.80114.5L895 D897 H901 P929 F1030L895-K903 PolarHBondContact O-N 2.76Å; D897-K903 HydrophobicContact CB-CD 4.47Å; D897-K903 HydrophobicContact CB-CG 3.94Å; D897-K903 VanDerWaalsContact CG-CE 3.5Å; D897-K903 WeakPolarHBondContact OD2-CE 3.26Å; D897-K903 IonicContact OD2-NZ 2.81Å; D897-K903 PolarHBondContact OD2-NZ 3.22Å; H901-K903 PolarHBondContact O-N 2.75Å; K903-P929 WeakPolarHBondContact O-CD 3.49Å; K903-F1030 HydrophobicContact CB-CD1 4.21Å; K903-F1030 HydrophobicContact CB-CD2 4.22Å; K903-F1030 HydrophobicContact CB-CE1 3.59Å; K903-F1030 HydrophobicContact CB-CE2 3.62Å; K903-F1030 HydrophobicContact CB-CZ 3.29Å; K903-F1030 HydrophobicContact CD-CE2 4.33Å; K903-F1030 HydrophobicContact CD-CZ 3.75Å; K903-F1030 HydrophobicContact CG-CE1 3.73Å; K903-F1030 HydrophobicContact CG-CE2 4.13Å; K903-F1030 HydrophobicContact CG-CZ 3.38Å
904C89.1Confident81.6Confident0 Ų046.3 Ų46.30%023%0.233CC..EExtended strand (participates in β ladder)trans-150.1139178.5152.80000108.4E894 L895 L902 W928 W930E894-C904 WeakPolarHBondContact CA-O 3.48Å; L895-C904 HydrophobicContact CB-CB 4.08Å; L895-C904 HydrophobicContact CD1-CB 4.11Å; L895-C904 HydrophobicContact CG-CB 4.38Å; L895-C904 PolarHBondContact N-O 3.44Å; L902-C904 WeakPolarHBondContact CD1-O 2.93Å; C904-W928 CarbonylContact C-O 3.14Å; C904-W928 WeakPolarHBondContact CA-O 3.01Å; C904-W930 HydrophobicContact CB-CH2 3.81Å; C904-W930 HydrophobicContact CB-CZ3 4.03Å; C904-W930 VanDerWaalsContact SG-CH2 3.58Å; C904-W930 WeakPolarHBondContact SG-CZ3 3.45Å
905C87.9Confident80.4Confident6 Ų646.5 Ų46.54%0.04124%0.236CC..EExtended strand (participates in β ladder)trans-137.4122.7173.4177.90000109.3K892 I893 L902 Y926 S927 W928K892-C905 WeakPolarHBondContact CE-SG 3.26Å; I893-C905 CarbonylContact O-C 3.53Å; I893-C905 VanDerWaalsContact O-CA 3.28Å; I893-C905 WeakPolarHBondContact O-CA 3.34Å; L902-C905 HydrophobicContact CD2-CB 4.39Å; C905-Y926 HydrophobicContact CB-CE1 4.27Å; C905-S927 CarbonylContact O-C 3.58Å; C905-S927 WeakPolarHBondContact O-CA 3.38Å; C905-W928 PolarHBondContact N-O 3.39Å; C905-W928 PolarHBondContact O-N 3.24Å
906L90.1Very high79.2Confident0 Ų048 Ų480%024%0.244CC..EExtended strand (participates in β ladder)trans-125.2131.7176.1-60.2171.7000109.1K892 I893 F908 F919 L924 Y926 W930 L935 I968 F994K892-L906 CarbonylContact C-O 3.54Å; K892-L906 WeakPolarHBondContact CA-O 3.14Å; I893-L906 HydrophobicContact CB-CB 4.49Å; I893-L906 PolarHBondContact N-O 3.32Å; I893-L906 PolarHBondContact O-N 3.22Å; L906-F908 HydrophobicContact CB-CD2 4.36Å; L906-F908 HydrophobicContact CB-CE2 3.54Å; L906-F908 HydrophobicContact CB-CZ 4.11Å; L906-F908 HydrophobicContact CD1-CE2 4.2Å; L906-F908 HydrophobicContact CD1-CZ 4.22Å; L906-F908 HydrophobicContact CG-CE2 4.47Å; L906-F919 HydrophobicContact CD1-CE2 3.87Å; L906-F919 HydrophobicContact CD1-CZ 4.03Å; L906-L924 HydrophobicContact CB-CD1 4.18Å; L906-L924 HydrophobicContact CD2-CD1 4.04Å; L906-Y926 WeakPolarHBondContact CA-O 3.31Å; L906-W930 HydrophobicContact CD2-CE3 4.07Å; L906-W930 HydrophobicContact CD2-CZ3 4.01Å; L906-W930 HydrophobicContact CG-CZ3 4.39Å; L906-L935 HydrophobicContact CD2-CD1 4.27Å; L906-I968 HydrophobicContact CD1-CD1 3.8Å; L906-F994 HydrophobicContact CD1-CD1 4.44Å; L906-F994 HydrophobicContact CD1-CE1 4.44Å
907I88.3Confident78.4Confident38 Ų3849.2 Ų49.220%0.19525%0.253CS..EExtended strand (participates in β ladder)trans-118.1125.2175.1-53.9179.4000108.6N890 I891 K892 L924 K925 Y926N890-I907 HydrophobicContact CB-CG2 4.07Å; I891-I907 CarbonylContact O-C 3.58Å; I891-I907 VanDerWaalsContact O-CA 3.3Å; I891-I907 WeakPolarHBondContact O-CA 3.09Å; K892-I907 HydrophobicContact CB-CG1 4.09Å; K892-I907 HydrophobicContact CD-CD1 4.43Å; K892-I907 HydrophobicContact CD-CG1 4.49Å; K892-I907 HydrophobicContact CG-CD1 4.41Å; K892-I907 HydrophobicContact CG-CG1 3.94Å; I907-L924 CarbonylContact O-C 3.54Å; I907-L924 WeakPolarHBondContact O-CA 3.45Å; I907-K925 HydrophobicContact CG2-CB 4.5Å; I907-K925 PolarHBondContact O-N 2.89Å; I907-Y926 HydrophobicContact CD1-CD1 4Å; I907-Y926 HydrophobicContact CD1-CG 4.17Å; I907-Y926 HydrophobicContact CG1-CD1 4.09Å; I907-Y926 HydrophobicContact CG1-CG 4.44Å; I907-Y926 PolarHBondContact N-O 3.48Å; I907-Y926 PolarHBondContact O-N 2.92Å
908F85.9Confident77.9Confident2 Ų248.6 Ų48.61%0.00925%0.249CC..EExtended strand (participates in β ladder)trans-114.9138.6178.6-63-89.8000110.6N890 I891 I893 L906 T910 W918 F919 S920 R923 L924 F940N890-F908 CarbonylContact C-O 3.57Å; N890-F908 WeakPolarHBondContact CA-O 3.36Å; I891-F908 PolarHBondContact N-O 3.08Å; I891-F908 PolarHBondContact O-N 2.87Å; I893-F908 HydrophobicContact CD1-CD2 4.37Å; I893-F908 HydrophobicContact CD1-CE2 4.07Å; L906-F908 HydrophobicContact CB-CD2 4.36Å; L906-F908 HydrophobicContact CB-CE2 3.54Å; L906-F908 HydrophobicContact CB-CZ 4.11Å; L906-F908 HydrophobicContact CD1-CE2 4.2Å; L906-F908 HydrophobicContact CD1-CZ 4.22Å; L906-F908 HydrophobicContact CG-CE2 4.47Å; F908-T910 HydrophobicContact CB-CG2 4.43Å; F908-T910 PolarHBondContact O-N 2.66Å; F908-W918 VanDerWaalsContact CD1-O 3.32Å; F908-W918 WeakPolarHBondContact CD1-O 3.34Å; F908-F919 HydrophobicContact CD2-CD2 4.11Å; F908-F919 AromaticContact CE1-CD2 4Å; F908-F919 HydrophobicContact CE1-CD2 4Å; F908-F919 HydrophobicContact CE1-CE2 4.34Å; F908-F919 HydrophobicContact CE1-CG 4.31Å; F908-F919 AromaticContact CE2-CD2 3.29Å; F908-F919 HydrophobicContact CE2-CD2 3.29Å; F908-F919 AromaticContact CE2-CE2 3.38Å; F908-F919 HydrophobicContact CE2-CE2 3.38Å; F908-F919 HydrophobicContact CE2-CG 4.33Å; F908-F919 HydrophobicContact CE2-CZ 4.46Å; F908-F919 AromaticContact CZ-CD2 3.22Å; F908-F919 HydrophobicContact CZ-CD2 3.22Å; F908-F919 AromaticContact CZ-CE2 3.25Å; F908-F919 HydrophobicContact CZ-CE2 3.25Å; F908-F919 AromaticContact CZ-CG 3.93Å; F908-F919 HydrophobicContact CZ-CG 3.93Å; F908-F919 AromaticContact CZ-CZ 3.97Å; F908-F919 HydrophobicContact CZ-CZ 3.97Å; F908-S920 WeakPolarHBondContact CD1-O 3.44Å; F908-R923 CarbonylContact C-O 3.55Å; F908-R923 VanDerWaalsContact CA-O 3.26Å; F908-R923 WeakPolarHBondContact CA-O 3.16Å; F908-R923 HydrophobicContact CB-CB 4.43Å; F908-R923 HydrophobicContact CD1-CB 4.34Å; F908-L924 HydrophobicContact CD1-CB 4.12Å; F908-L924 HydrophobicContact CD1-CD1 4.06Å; F908-L924 HydrophobicContact CE1-CB 3.98Å; F908-L924 HydrophobicContact CE1-CD1 3.62Å; F908-L924 HydrophobicContact CE1-CG 4.38Å; F908-L924 HydrophobicContact CE2-CD1 4.12Å; F908-L924 HydrophobicContact CG-CD1 4.5Å; F908-L924 HydrophobicContact CZ-CD1 3.65Å; F908-F940 HydrophobicContact CE1-CD1 4.33Å; F908-F940 HydrophobicContact CE1-CE1 4.07Å; F908-F940 HydrophobicContact CZ-CD1 4.49Å; F908-F940 HydrophobicContact CZ-CE1 4.13Å
909D81.8Confident78Confident43 Ų4340.6 Ų40.623%0.2322%0.219CC..EExtended strand (participates in β ladder)trans-73.2114.6164.5-168.4-37000110.1Q889 Y911 R923 K925Q889-D909 CarbonylContact O-C 3.52Å; Q889-D909 WeakPolarHBondContact O-CA 3.44Å; D909-Y911 WeakPolarHBondContact OD1-CB 3.35Å; D909-Y911 PolarHBondContact OD1-N 3.05Å; D909-R923 HydrophobicContact CB-CB 4.4Å; D909-R923 PolarHBondContact N-O 3.35Å; D909-R923 VanDerWaalsContact O-CB 3.24Å; D909-R923 WeakPolarHBondContact O-CB 3.42Å; D909-R923 WeakPolarHBondContact O-CD 3.33Å; D909-R923 WeakPolarHBondContact O-CG 3.36Å; D909-R923 PolarHBondContact O-NH1 3.09Å; D909-R923 IonicContact OD1-NH1 2.72Å; D909-K925 HydrophobicContact CB-CD 4.03Å; D909-K925 HydrophobicContact CB-CG 4.26Å; D909-K925 VanDerWaalsContact CG-NZ 3.33Å; D909-K925 WeakPolarHBondContact OD2-CE 3.41Å; D909-K925 IonicContact OD2-NZ 3.59Å; D909-K925 PolarHBondContact OD2-NZ 3.48Å
910T75.5Confident78.1Confident0 Ų035.4 Ų35.40%019%0.193CC..  trans-107.71.7-178.949.30000113.5F888 Q889 I891 F908 G912 A913 W918F888-T910 CarbonylContact O-C 3.53Å; F888-T910 WeakPolarHBondContact O-CB 2.82Å; F888-T910 PolarHBondContact O-OG1 2.79Å; Q889-T910 PolarHBondContact O-N 3.27Å; Q889-T910 PolarHBondContact O-OG1 2.85Å; I891-T910 HydrophobicContact CB-CG2 3.95Å; I891-T910 HydrophobicContact CD1-CG2 3.7Å; I891-T910 HydrophobicContact CG1-CG2 3.63Å; F908-T910 HydrophobicContact CB-CG2 4.43Å; F908-T910 PolarHBondContact O-N 2.66Å; T910-G912 PolarHBondContact O-N 3.17Å; T910-A913 VanDerWaalsContact O-CB 3.26Å; T910-A913 WeakPolarHBondContact O-CB 3.34Å; T910-A913 PolarHBondContact O-N 3.13Å; T910-W918 HydrophobicContact CG2-CB 3.75Å; T910-W918 VanDerWaalsContact CG2-CD1 3.42Å; T910-W918 HydrophobicContact CG2-CD2 3.85Å; T910-W918 HydrophobicContact CG2-CG 3.42Å; T910-W918 VanDerWaalsContact CG2-CG 3.42Å
911Y68.1Low78.3Confident97 Ų9736.3 Ų36.338%0.3820%0.196SC..THydrogen-bonded Turntrans-61.2132.9179.3-167.6-102.8000111.2F886 Q889 D909 A913 R923F886-Y911 AromaticContact CD1-CE2 3.98Å; F886-Y911 HydrophobicContact CD1-CE2 3.98Å; F886-Y911 AromaticContact CD1-CZ 3.93Å; F886-Y911 WeakPolarHBondContact CD1-OH 3.35Å; Q889-Y911 HydrophobicContact CG-CD2 4.14Å; Q889-Y911 PolarHBondContact O-N 2.88Å; D909-Y911 WeakPolarHBondContact OD1-CB 3.35Å; D909-Y911 PolarHBondContact OD1-N 3.05Å; Y911-A913 PolarHBondContact O-N 3.11Å; Y911-R923 PolarHBondContact O-NH1 3.44Å; Y911-R923 VanDerWaalsContact O-NH1 3.07Å
912G63.9Low78.2Confident66 Ų6639.3 Ų39.368%0.6821%0.208SC*.THydrogen-bonded Turntrans6111.1179.900000115.5T910T910-G912 PolarHBondContact O-N 3.17Å
913A64.4Low78.2Confident9 Ų939.1 Ų39.17%0.07420%0.203CC..  trans-96.7141.2-173.200000112.1T910 Y911 W918T910-A913 VanDerWaalsContact O-CB 3.26Å; T910-A913 WeakPolarHBondContact O-CB 3.34Å; T910-A913 PolarHBondContact O-N 3.13Å; Y911-A913 PolarHBondContact O-N 3.11Å; A913-W918 VanDerWaalsContact CB-CD1 3.41Å; A913-W918 PolarHBondContact O-NE1 2.72Å
914Q62.9Low78.2Confident139 Ų13936.4 Ų36.465%0.6519%0.191SC*.  trans-65.3145162.3-64.7-174.5-500110.1N916 S917Q914-N916 WeakPolarHBondContact CB-OD1 3.28Å; Q914-N916 PolarHBondContact O-N 3.05Å; Q914-N916 VanDerWaalsContact O-N 3.11Å; Q914-S917 WeakPolarHBondContact O-CB 3.43Å; Q914-S917 PolarHBondContact O-N 3.31Å
915V64.5Low78Confident23 Ų2341.5 Ų41.514%0.13921%0.213CC..G310 helixtrans-48.2-44.8-179.1169.60000113.1W864 S917 W918 Q942W864-V915 HydrophobicContact CB-CG2 3.5Å; W864-V915 HydrophobicContact CD2-CG2 4.18Å; W864-V915 HydrophobicContact CE3-CG2 3.54Å; W864-V915 HydrophobicContact CG-CG2 4.23Å; W864-V915 WeakPolarHBondContact O-CG2 3.48Å; V915-S917 PolarHBondContact O-N 3.31Å; V915-W918 HydrophobicContact CB-CD2 4.47Å; V915-W918 HydrophobicContact CB-CE3 4.38Å; V915-W918 HydrophobicContact CB-CZ3 4.42Å; V915-W918 HydrophobicContact CG1-CE3 4.02Å; V915-W918 HydrophobicContact CG1-CZ3 4.06Å; V915-W918 HydrophobicContact CG2-CE3 4.38Å; V915-W918 HydrophobicContact CG2-CH2 3.8Å; V915-W918 HydrophobicContact CG2-CZ2 3.99Å; V915-W918 HydrophobicContact CG2-CZ3 3.99Å; V915-W918 PolarHBondContact O-N 3.04Å; V915-Q942 PolarHBondContact O-NE2 3.21Å
916N68.1Low77.8Confident31 Ų3146.6 Ų46.617%0.16623%0.233CC..G310 helixtrans-70.33.6-177.366-7.2000114Q914 I947 K953Q914-N916 WeakPolarHBondContact CB-OD1 3.28Å; Q914-N916 PolarHBondContact O-N 3.05Å; Q914-N916 VanDerWaalsContact O-N 3.11Å; N916-I947 WeakPolarHBondContact O-CD1 3.35Å; N916-K953 PolarHBondContact ND2-NZ 3.19Å
917S71.3Confident77.7Confident35 Ų3547.3 Ų47.325%0.24524%0.238CC..G310 helixtrans-123.91.3-178.3-56.70000112.8Q914 V915 S920 R923Q914-S917 WeakPolarHBondContact O-CB 3.43Å; Q914-S917 PolarHBondContact O-N 3.31Å; V915-S917 PolarHBondContact O-N 3.31Å; S917-S920 PolarHBondContact O-OG 3.07Å; S917-R923 VanDerWaalsContact O-CD 3.25Å; S917-R923 WeakPolarHBondContact O-CD 3.46Å
918W77.3Confident77.5Confident10 Ų1050.8 Ų50.84%0.03825%0.249CC..SBendtrans-63.5-45.6-177.6-72-17.8000113W833 L861 W864 F888 I891 F908 T910 A913 V915 S920W833-W918 HydrophobicContact CZ2-CZ3 4.45Å; L861-W918 HydrophobicContact CD2-CZ3 4.39Å; W864-W918 AromaticContact CD2-CH2 3.97Å; W864-W918 HydrophobicContact CD2-CH2 3.97Å; W864-W918 AromaticContact CD2-CZ2 3.83Å; W864-W918 HydrophobicContact CD2-CZ2 3.83Å; W864-W918 AromaticContact CE3-CE2 3.9Å; W864-W918 AromaticContact CE3-CH2 3.54Å; W864-W918 HydrophobicContact CE3-CH2 3.54Å; W864-W918 AromaticContact CE3-CZ2 3.02Å; W864-W918 HydrophobicContact CE3-CZ2 3.02Å; W864-W918 HydrophobicContact CG-CH2 4.37Å; W864-W918 HydrophobicContact CH2-CZ2 4.21Å; W864-W918 AromaticContact CZ3-CE2 3.85Å; W864-W918 HydrophobicContact CZ3-CH2 4.18Å; W864-W918 AromaticContact CZ3-CZ2 3.23Å; W864-W918 HydrophobicContact CZ3-CZ2 3.23Å; W864-W918 AromaticContact CZ3-NE1 3.93Å; F888-W918 HydrophobicContact CD2-CH2 4.41Å; I891-W918 HydrophobicContact CD1-CD2 3.86Å; I891-W918 HydrophobicContact CD1-CE3 3.46Å; I891-W918 VanDerWaalsContact CD1-CE3 3.46Å; I891-W918 HydrophobicContact CD1-CH2 3.85Å; I891-W918 HydrophobicContact CD1-CZ2 4.17Å; I891-W918 HydrophobicContact CD1-CZ3 3.5Å; I891-W918 VanDerWaalsContact CD1-CZ3 3.5Å; F908-W918 VanDerWaalsContact CD1-O 3.32Å; F908-W918 WeakPolarHBondContact CD1-O 3.34Å; T910-W918 HydrophobicContact CG2-CB 3.75Å; T910-W918 VanDerWaalsContact CG2-CD1 3.42Å; T910-W918 HydrophobicContact CG2-CD2 3.85Å; T910-W918 HydrophobicContact CG2-CG 3.42Å; T910-W918 VanDerWaalsContact CG2-CG 3.42Å; A913-W918 VanDerWaalsContact CB-CD1 3.41Å; A913-W918 PolarHBondContact O-NE1 2.72Å; V915-W918 HydrophobicContact CB-CD2 4.47Å; V915-W918 HydrophobicContact CB-CE3 4.38Å; V915-W918 HydrophobicContact CB-CZ3 4.42Å; V915-W918 HydrophobicContact CG1-CE3 4.02Å; V915-W918 HydrophobicContact CG1-CZ3 4.06Å; V915-W918 HydrophobicContact CG2-CE3 4.38Å; V915-W918 HydrophobicContact CG2-CH2 3.8Å; V915-W918 HydrophobicContact CG2-CZ2 3.99Å; V915-W918 HydrophobicContact CG2-CZ3 3.99Å; V915-W918 PolarHBondContact O-N 3.04Å; W918-S920 VanDerWaalsContact C-N 3.34Å; W918-S920 PolarHBondContact O-N 3.33Å
919F83.9Confident77.6Confident3 Ų352.8 Ų52.81%0.01326%0.262CS..SBendtrans-88.573.8-173-167.4-95.4000110.3I893 L906 F908 F940 Q942 I947 F966 I968 F994I893-F919 HydrophobicContact CD1-CD2 3.8Å; I893-F919 HydrophobicContact CD1-CE2 3.85Å; L906-F919 HydrophobicContact CD1-CE2 3.87Å; L906-F919 HydrophobicContact CD1-CZ 4.03Å; F908-F919 HydrophobicContact CD2-CD2 4.11Å; F908-F919 AromaticContact CE1-CD2 4Å; F908-F919 HydrophobicContact CE1-CD2 4Å; F908-F919 HydrophobicContact CE1-CE2 4.34Å; F908-F919 HydrophobicContact CE1-CG 4.31Å; F908-F919 AromaticContact CE2-CD2 3.29Å; F908-F919 HydrophobicContact CE2-CD2 3.29Å; F908-F919 AromaticContact CE2-CE2 3.38Å; F908-F919 HydrophobicContact CE2-CE2 3.38Å; F908-F919 HydrophobicContact CE2-CG 4.33Å; F908-F919 HydrophobicContact CE2-CZ 4.46Å; F908-F919 AromaticContact CZ-CD2 3.22Å; F908-F919 HydrophobicContact CZ-CD2 3.22Å; F908-F919 AromaticContact CZ-CE2 3.25Å; F908-F919 HydrophobicContact CZ-CE2 3.25Å; F908-F919 AromaticContact CZ-CG 3.93Å; F908-F919 HydrophobicContact CZ-CG 3.93Å; F908-F919 AromaticContact CZ-CZ 3.97Å; F908-F919 HydrophobicContact CZ-CZ 3.97Å; F919-F940 HydrophobicContact CD1-CB 4.35Å; F919-F940 AromaticContact CD1-CD1 3.85Å; F919-F940 HydrophobicContact CD1-CD1 3.85Å; F919-F940 HydrophobicContact CE1-CB 4.47Å; F919-F940 AromaticContact CE1-CD1 3.6Å; F919-F940 HydrophobicContact CE1-CD1 3.6Å; F919-F940 HydrophobicContact CE1-CE1 4.31Å; F919-F940 HydrophobicContact CE1-CG 4.43Å; F919-F940 HydrophobicContact CZ-CD1 4.18Å; F919-F940 HydrophobicContact CZ-CE1 4.47Å; F919-Q942 HydrophobicContact CB-CB 4.07Å; F919-Q942 HydrophobicContact CB-CG 4.17Å; F919-Q942 VanDerWaalsContact CB-OE1 3.31Å; F919-I947 WeakPolarHBondContact O-CD1 3.39Å; F919-F966 HydrophobicContact CB-CD1 4.26Å; F919-F966 HydrophobicContact CB-CE1 4.28Å; F919-F966 HydrophobicContact CD1-CD1 4.12Å; F919-F966 HydrophobicContact CD2-CD1 4.12Å; F919-F966 HydrophobicContact CD2-CE1 4.42Å; F919-F966 HydrophobicContact CE1-CB 4.26Å; F919-F966 AromaticContact CG-CD1 3.91Å; F919-F966 HydrophobicContact CG-CD1 3.91Å; F919-F966 HydrophobicContact CG-CE1 4.31Å; F919-F966 HydrophobicContact CZ-CB 4.28Å; F919-I968 HydrophobicContact CE1-CD1 4.04Å; F919-I968 HydrophobicContact CE1-CG1 3.65Å; F919-I968 HydrophobicContact CZ-CD1 3.58Å; F919-I968 HydrophobicContact CZ-CG1 3.7Å; F919-F994 HydrophobicContact CE1-CD1 4.44Å; F919-F994 HydrophobicContact CE1-CE1 4.31Å; F919-F994 HydrophobicContact CE2-CD1 4.47Å; F919-F994 AromaticContact CE2-CE1 3.84Å; F919-F994 HydrophobicContact CE2-CE1 3.84Å; F919-F994 AromaticContact CZ-CD1 3.67Å; F919-F994 HydrophobicContact CZ-CD1 3.67Å; F919-F994 AromaticContact CZ-CE1 3.4Å; F919-F994 HydrophobicContact CZ-CE1 3.4Å; F919-F994 VanDerWaalsContact CZ-CE1 3.4Å
920S82.9Confident78Confident7 Ų751.2 Ų51.25%0.04925%0.253CS..SBendtrans-140154.9-179.467.50000112.3F908 S917 W918 K922 R923 L924 I947F908-S920 WeakPolarHBondContact CD1-O 3.44Å; S917-S920 PolarHBondContact O-OG 3.07Å; W918-S920 VanDerWaalsContact C-N 3.34Å; W918-S920 PolarHBondContact O-N 3.33Å; S920-K922 VanDerWaalsContact C-N 3.28Å; S920-K922 PolarHBondContact O-N 3.16Å; S920-R923 PolarHBondContact O-N 3.14Å; S920-L924 PolarHBondContact O-N 3.29Å; S920-I947 VanDerWaalsContact CB-CG2 3.43Å
921L81.8Confident78.5Confident26 Ų2654.1 Ų54.114%0.13627%0.273CS..THydrogen-bonded Turntrans-59.1-38.2179.6-174.571.5000112.8R923 L924 L935 T936 F940 T949L921-R923 PolarHBondContact O-N 3.01Å; L921-R923 VanDerWaalsContact O-N 3.13Å; L921-L924 HydrophobicContact CD1-CD2 4.28Å; L921-L924 PolarHBondContact O-N 2.76Å; L921-L924 VanDerWaalsContact O-N 3.16Å; L921-L935 HydrophobicContact CD1-CB 4.21Å; L921-T936 HydrophobicContact CD1-CG2 4.09Å; L921-T936 VanDerWaalsContact CD2-CA 3.48Å; L921-T936 HydrophobicContact CD2-CG2 3.82Å; L921-T936 HydrophobicContact CG-CG2 4.39Å; L921-F940 HydrophobicContact CB-CD2 4.27Å; L921-F940 HydrophobicContact CB-CE2 4.09Å; L921-F940 HydrophobicContact CD1-CE2 4Å; L921-F940 HydrophobicContact CD1-CZ 4.18Å; L921-T949 HydrophobicContact CD2-CG2 3.75Å
922K81.8Confident79.2Confident163 Ų16352.8 Ų52.871%0.70927%0.271SS*.THydrogen-bonded Turntrans-59.4-26.1178.4-176.1175.1179.2178.90112.3S920S920-K922 VanDerWaalsContact C-N 3.28Å; S920-K922 PolarHBondContact O-N 3.16Å
923R85.1Confident80Confident57 Ų5754.9 Ų54.922%0.21526%0.261CS..THydrogen-bonded Turntrans-100.9-16.2-178.2-73.1177.8175.5-71.2-2.6112.7F908 D909 Y911 S917 S920 L921 K925F908-R923 CarbonylContact C-O 3.55Å; F908-R923 VanDerWaalsContact CA-O 3.26Å; F908-R923 WeakPolarHBondContact CA-O 3.16Å; F908-R923 HydrophobicContact CB-CB 4.43Å; F908-R923 HydrophobicContact CD1-CB 4.34Å; D909-R923 HydrophobicContact CB-CB 4.4Å; D909-R923 PolarHBondContact N-O 3.35Å; D909-R923 VanDerWaalsContact O-CB 3.24Å; D909-R923 WeakPolarHBondContact O-CB 3.42Å; D909-R923 WeakPolarHBondContact O-CD 3.33Å; D909-R923 WeakPolarHBondContact O-CG 3.36Å; D909-R923 PolarHBondContact O-NH1 3.09Å; D909-R923 IonicContact OD1-NH1 2.72Å; Y911-R923 PolarHBondContact O-NH1 3.44Å; Y911-R923 VanDerWaalsContact O-NH1 3.07Å; S917-R923 VanDerWaalsContact O-CD 3.25Å; S917-R923 WeakPolarHBondContact O-CD 3.46Å; S920-R923 PolarHBondContact O-N 3.14Å; L921-R923 PolarHBondContact O-N 3.01Å; L921-R923 VanDerWaalsContact O-N 3.13Å; R923-K925 PolarHBondContact O-N 3.48Å; R923-K925 VanDerWaalsContact O-N 3.16Å
924L87.8Confident81Confident10 Ų1056.7 Ų56.75%0.05227%0.271CS..EExtended strand (participates in β ladder)trans-63.4119.5179.7-172.571.4000109.7L906 I907 F908 S920 L921 Y926 M932 L935 F940L906-L924 HydrophobicContact CB-CD1 4.18Å; L906-L924 HydrophobicContact CD2-CD1 4.04Å; I907-L924 CarbonylContact O-C 3.54Å; I907-L924 WeakPolarHBondContact O-CA 3.45Å; F908-L924 HydrophobicContact CD1-CB 4.12Å; F908-L924 HydrophobicContact CD1-CD1 4.06Å; F908-L924 HydrophobicContact CE1-CB 3.98Å; F908-L924 HydrophobicContact CE1-CD1 3.62Å; F908-L924 HydrophobicContact CE1-CG 4.38Å; F908-L924 HydrophobicContact CE2-CD1 4.12Å; F908-L924 HydrophobicContact CG-CD1 4.5Å; F908-L924 HydrophobicContact CZ-CD1 3.65Å; S920-L924 PolarHBondContact O-N 3.29Å; L921-L924 HydrophobicContact CD1-CD2 4.28Å; L921-L924 PolarHBondContact O-N 2.76Å; L921-L924 VanDerWaalsContact O-N 3.16Å; L924-Y926 WeakPolarHBondContact CD1-O 3.49Å; L924-M932 HydrophobicContact CB-CE 3.85Å; L924-M932 HydrophobicContact CD2-CE 3.88Å; L924-M932 HydrophobicContact CG-CE 3.82Å; L924-M932 WeakPolarHBondContact O-CE 3.45Å; L924-L935 HydrophobicContact CD2-CB 4.3Å; L924-L935 HydrophobicContact CD2-CD1 3.42Å; L924-L935 VanDerWaalsContact CD2-CD1 3.42Å; L924-F940 HydrophobicContact CD2-CZ 4.21Å
925K84.4Confident82.1Confident106 Ų10650.1 Ų50.146%0.46124%0.241SC..EExtended strand (participates in β ladder)trans-101-30177.6-79.7-178.8167.6161.40112.6N890 I907 D909 R923N890-K925 PolarHBondContact OD1-NZ 3.29Å; I907-K925 HydrophobicContact CG2-CB 4.5Å; I907-K925 PolarHBondContact O-N 2.89Å; D909-K925 HydrophobicContact CB-CD 4.03Å; D909-K925 HydrophobicContact CB-CG 4.26Å; D909-K925 VanDerWaalsContact CG-NZ 3.33Å; D909-K925 WeakPolarHBondContact OD2-CE 3.41Å; D909-K925 IonicContact OD2-NZ 3.59Å; D909-K925 PolarHBondContact OD2-NZ 3.48Å; R923-K925 PolarHBondContact O-N 3.48Å; R923-K925 VanDerWaalsContact O-N 3.16Å
926Y84.7Confident83Confident113 Ų11352.7 Ų52.744%0.44326%0.257SS..EExtended strand (participates in β ladder)trans-150.4144-178.2177.2-92.6000110.3C905 L906 I907 L924 W928C905-Y926 HydrophobicContact CB-CE1 4.27Å; L906-Y926 WeakPolarHBondContact CA-O 3.31Å; I907-Y926 HydrophobicContact CD1-CD1 4Å; I907-Y926 HydrophobicContact CD1-CG 4.17Å; I907-Y926 HydrophobicContact CG1-CD1 4.09Å; I907-Y926 HydrophobicContact CG1-CG 4.44Å; I907-Y926 PolarHBondContact N-O 3.48Å; I907-Y926 PolarHBondContact O-N 2.92Å; L924-Y926 WeakPolarHBondContact CD1-O 3.49Å; Y926-W928 HydrophobicContact CE1-CB 3.88Å
927S87.4Confident83.7Confident15 Ų1558 Ų5811%0.10528%0.278CS..EExtended strand (participates in β ladder)trans-145139.8174.157.60000111.3C905 W930 M932 L935C905-S927 CarbonylContact O-C 3.58Å; C905-S927 WeakPolarHBondContact O-CA 3.38Å; S927-W930 CarbonylContact C-O 3.59Å; S927-W930 WeakPolarHBondContact CB-O 3.28Å; S927-W930 PolarHBondContact OG-O 3.26Å; S927-M932 PolarHBondContact OG-N 3.12Å; S927-L935 WeakPolarHBondContact OG-CD1 3.46Å
928W83Confident84.5Confident112 Ų11257.9 Ų57.942%0.42427%0.273SS..EExtended strand (participates in β ladder)trans-146.7139.3169.9-179.487.7000108.8L902 C904 C905 Y926 W930L902-W928 HydrophobicContact CG-CZ3 4.21Å; C904-W928 CarbonylContact C-O 3.14Å; C904-W928 WeakPolarHBondContact CA-O 3.01Å; C905-W928 PolarHBondContact N-O 3.39Å; C905-W928 PolarHBondContact O-N 3.24Å; Y926-W928 HydrophobicContact CE1-CB 3.88Å; W928-W930 VanDerWaalsContact C-N 3.35Å
929P89.2Confident85Confident44 Ų4459.2 Ų59.229%0.28628%0.281SS..SBendcis-81.3-7.55.733.7-36.7000114.2K903 E1032K903-P929 WeakPolarHBondContact O-CD 3.49Å; P929-E1032 HydrophobicContact CG-CG 4.07Å
930W90Very high85.2Confident10 Ų1059.2 Ų59.24%0.03828%0.281CS..SBendtrans-78.5140.5-175.3-45.4-73.5000112.2C904 L906 S927 W928 L935 I993 F994 N1031 E1032C904-W930 HydrophobicContact CB-CH2 3.81Å; C904-W930 HydrophobicContact CB-CZ3 4.03Å; C904-W930 VanDerWaalsContact SG-CH2 3.58Å; C904-W930 WeakPolarHBondContact SG-CZ3 3.45Å; L906-W930 HydrophobicContact CD2-CE3 4.07Å; L906-W930 HydrophobicContact CD2-CZ3 4.01Å; L906-W930 HydrophobicContact CG-CZ3 4.39Å; S927-W930 CarbonylContact C-O 3.59Å; S927-W930 WeakPolarHBondContact CB-O 3.28Å; S927-W930 PolarHBondContact OG-O 3.26Å; W928-W930 VanDerWaalsContact C-N 3.35Å; W930-L935 HydrophobicContact CB-CD1 4.12Å; W930-L935 HydrophobicContact CB-CD2 3.77Å; W930-L935 HydrophobicContact CB-CG 3.86Å; W930-L935 HydrophobicContact CD2-CD2 4.3Å; W930-L935 HydrophobicContact CE3-CD2 4.42Å; W930-L935 HydrophobicContact CG-CD2 4.03Å; W930-I993 HydrophobicContact CD2-CD1 3.81Å; W930-I993 HydrophobicContact CE3-CD1 4.34Å; W930-I993 HydrophobicContact CG-CD1 4.03Å; W930-I993 HydrophobicContact CZ2-CB 4.09Å; W930-I993 HydrophobicContact CZ2-CD1 4.19Å; W930-I993 WeakPolarHBondContact CZ2-O 3.34Å; W930-F994 HydrophobicContact CH2-CB 4.07Å; W930-N1031 VanDerWaalsContact CZ2-O 3.29Å; W930-N1031 WeakPolarHBondContact CZ2-O 2.86Å; W930-N1031 PolarHBondContact NE1-O 2.78Å; W930-E1032 PolarHBondContact NE1-O 2.66Å
931S85.2Confident85.4Confident60 Ų6059 Ų5942%0.4228%0.279SS..  trans-70146.7168.288.30000110.9K933 T934 L935S931-K933 PolarHBondContact O-N 3.03Å; S931-K933 PolarHBondContact OG-N 3Å; S931-T934 WeakPolarHBondContact O-CB 3.36Å; S931-T934 PolarHBondContact O-N 3.02Å; S931-T934 PolarHBondContact OG-N 2.95Å; S931-T934 PolarHBondContact OG-OG1 3.35Å; S931-L935 PolarHBondContact O-N 3.44Å; S931-L935 VanDerWaalsContact O-N 3.13Å
932M82.6Confident85.5Confident69 Ų6957.9 Ų57.934%0.3427%0.273SS..Hα-helixtrans-56.9-36.4173.9-75.8-150.570.200112.7L924 S927 T934 L935 T936L924-M932 HydrophobicContact CB-CE 3.85Å; L924-M932 HydrophobicContact CD2-CE 3.88Å; L924-M932 HydrophobicContact CG-CE 3.82Å; L924-M932 WeakPolarHBondContact O-CE 3.45Å; S927-M932 PolarHBondContact OG-N 3.12Å; M932-T934 VanDerWaalsContact C-N 3.28Å; M932-T934 PolarHBondContact O-N 3.36Å; M932-L935 PolarHBondContact O-N 3.04Å; M932-T936 VanDerWaalsContact O-CG2 3.24Å; M932-T936 WeakPolarHBondContact O-CG2 3.32Å; M932-T936 PolarHBondContact O-N 2.81Å; M932-T936 VanDerWaalsContact O-N 3.12Å
933K82Confident85.6Confident110 Ų11051.8 Ų51.848%0.47825%0.246SC..Hα-helixtrans-63.8-31.7175.6-172.2-176.7-172.9176.30112.6Y291 S931 T936Y291-K933 HydrophobicContact CE2-CD 4Å; S931-K933 PolarHBondContact O-N 3.03Å; S931-K933 PolarHBondContact OG-N 3Å; K933-T936 PolarHBondContact O-OG1 3.2Å
934T84.1Confident85.3Confident48 Ų4850 Ų5029%0.29425%0.246SC..Hα-helixtrans-71.2-45.3174.9-56.20000110.1S931 M932 T936 K937 Y938S931-T934 WeakPolarHBondContact O-CB 3.36Å; S931-T934 PolarHBondContact O-N 3.02Å; S931-T934 PolarHBondContact OG-N 2.95Å; S931-T934 PolarHBondContact OG-OG1 3.35Å; M932-T934 VanDerWaalsContact C-N 3.28Å; M932-T934 PolarHBondContact O-N 3.36Å; T934-T936 PolarHBondContact O-N 2.87Å; T934-K937 WeakPolarHBondContact O-CB 3.19Å; T934-K937 PolarHBondContact O-N 3.2Å; T934-Y938 HydrophobicContact CG2-CE2 3.82Å; T934-Y938 VanDerWaalsContact CG2-OH 3.24Å; T934-Y938 WeakPolarHBondContact CG2-OH 3.42Å
935L87.3Confident84.7Confident0 Ų052.1 Ų52.10%026%0.258CS..Hα-helixtrans-66.7-23-177.5-64.7-178.8000113.5L906 L921 L924 S927 W930 S931 M932 K937 Y938 F940 I968 I993L906-L935 HydrophobicContact CD2-CD1 4.27Å; L921-L935 HydrophobicContact CD1-CB 4.21Å; L924-L935 HydrophobicContact CD2-CB 4.3Å; L924-L935 HydrophobicContact CD2-CD1 3.42Å; L924-L935 VanDerWaalsContact CD2-CD1 3.42Å; S927-L935 WeakPolarHBondContact OG-CD1 3.46Å; W930-L935 HydrophobicContact CB-CD1 4.12Å; W930-L935 HydrophobicContact CB-CD2 3.77Å; W930-L935 HydrophobicContact CB-CG 3.86Å; W930-L935 HydrophobicContact CD2-CD2 4.3Å; W930-L935 HydrophobicContact CE3-CD2 4.42Å; W930-L935 HydrophobicContact CG-CD2 4.03Å; S931-L935 PolarHBondContact O-N 3.44Å; S931-L935 VanDerWaalsContact O-N 3.13Å; M932-L935 PolarHBondContact O-N 3.04Å; L935-K937 PolarHBondContact O-N 3.38Å; L935-K937 VanDerWaalsContact O-N 3.14Å; L935-Y938 HydrophobicContact CD2-CD2 3.8Å; L935-Y938 HydrophobicContact CD2-CE2 4.13Å; L935-Y938 PolarHBondContact O-N 2.86Å; L935-Y938 VanDerWaalsContact O-N 3.09Å; L935-F940 HydrophobicContact CB-CE2 4.46Å; L935-F940 HydrophobicContact CB-CZ 4.18Å; L935-I968 HydrophobicContact CD2-CG2 4.28Å; L935-I993 HydrophobicContact CD2-CD1 3.28Å
936T83Confident83.8Confident78 Ų7848.1 Ų48.148%0.47924%0.24SC..THydrogen-bonded Turntrans-63.2-19175.964.70000114L921 M932 K933 T934 Y938L921-T936 HydrophobicContact CD1-CG2 4.09Å; L921-T936 VanDerWaalsContact CD2-CA 3.48Å; L921-T936 HydrophobicContact CD2-CG2 3.82Å; L921-T936 HydrophobicContact CG-CG2 4.39Å; M932-T936 VanDerWaalsContact O-CG2 3.24Å; M932-T936 WeakPolarHBondContact O-CG2 3.32Å; M932-T936 PolarHBondContact O-N 2.81Å; M932-T936 VanDerWaalsContact O-N 3.12Å; K933-T936 PolarHBondContact O-OG1 3.2Å; T934-T936 PolarHBondContact O-N 2.87Å; T936-Y938 VanDerWaalsContact C-N 3.32Å
937K83.3Confident82.4Confident142 Ų14243.4 Ų43.462%0.61722%0.223SC*.THydrogen-bonded Turntrans-86.7-3.6179.2-57.9177.9-177.4177.80113T934 L935T934-K937 WeakPolarHBondContact O-CB 3.19Å; T934-K937 PolarHBondContact O-N 3.2Å; L935-K937 PolarHBondContact O-N 3.38Å; L935-K937 VanDerWaalsContact O-N 3.14Å
938Y88.2Confident80.8Confident32 Ų3245.1 Ų45.113%0.12523%0.231CC..SBendtrans-114.7154.2-170.9-54.6-23.8000112T934 L935 T936 I968 G969 K970 I993 L1034T934-Y938 HydrophobicContact CG2-CE2 3.82Å; T934-Y938 VanDerWaalsContact CG2-OH 3.24Å; T934-Y938 WeakPolarHBondContact CG2-OH 3.42Å; L935-Y938 HydrophobicContact CD2-CD2 3.8Å; L935-Y938 HydrophobicContact CD2-CE2 4.13Å; L935-Y938 PolarHBondContact O-N 2.86Å; L935-Y938 VanDerWaalsContact O-N 3.09Å; T936-Y938 VanDerWaalsContact C-N 3.32Å; Y938-I968 HydrophobicContact CD2-CG2 3.99Å; Y938-I968 HydrophobicContact CG-CG2 4.33Å; Y938-G969 CarbonylContact C-O 3.55Å; Y938-G969 WeakPolarHBondContact CA-O 2.99Å; Y938-G969 WeakPolarHBondContact CB-O 3.15Å; Y938-K970 HydrophobicContact CD1-CB 4.2Å; Y938-I993 HydrophobicContact CD2-CD1 3.61Å; Y938-I993 HydrophobicContact CD2-CG1 4.1Å; Y938-I993 HydrophobicContact CE2-CD1 3.69Å; Y938-I993 HydrophobicContact CE2-CG1 4.24Å; Y938-I993 HydrophobicContact CE2-CG2 4.22Å; Y938-L1034 HydrophobicContact CD1-CD1 4.05Å; Y938-L1034 HydrophobicContact CD1-CD2 4.33Å; Y938-L1034 HydrophobicContact CD1-CG 4.4Å; Y938-L1034 HydrophobicContact CE1-CD1 3.3Å; Y938-L1034 HydrophobicContact CE1-CD2 4.11Å; Y938-L1034 HydrophobicContact CE1-CG 3.7Å; Y938-L1034 HydrophobicContact CE2-CG 4.42Å
939N86.9Confident79.2Confident39 Ų3944.2 Ų44.221%0.20924%0.237CC..EExtended strand (participates in β ladder)trans-84.1139.3173.9-66.1-35.1000109.9Q946 W967 I968 G969N939-Q946 PolarHBondContact OD1-NE2 3.16Å; N939-Q946 VanDerWaalsContact OD1-NE2 3.16Å; N939-W967 HydrophobicContact CB-CE3 4.47Å; N939-W967 HydrophobicContact CB-CH2 4.11Å; N939-W967 HydrophobicContact CB-CZ3 3.59Å; N939-I968 VanDerWaalsContact O-CA 3.31Å; N939-I968 WeakPolarHBondContact O-CA 3Å; N939-G969 PolarHBondContact N-O 3.27Å; N939-G969 PolarHBondContact O-N 2.98Å; N939-G969 VanDerWaalsContact O-N 3.16Å
940F88.7Confident77.3Confident3 Ų345.9 Ų45.91%0.01325%0.25CS..EExtended strand (participates in β ladder)trans-109.2125.1172.4-73.6-114.9000108.4F908 F919 L921 L924 L935 I947 I968F908-F940 HydrophobicContact CE1-CD1 4.33Å; F908-F940 HydrophobicContact CE1-CE1 4.07Å; F908-F940 HydrophobicContact CZ-CD1 4.49Å; F908-F940 HydrophobicContact CZ-CE1 4.13Å; F919-F940 HydrophobicContact CD1-CB 4.35Å; F919-F940 AromaticContact CD1-CD1 3.85Å; F919-F940 HydrophobicContact CD1-CD1 3.85Å; F919-F940 HydrophobicContact CE1-CB 4.47Å; F919-F940 AromaticContact CE1-CD1 3.6Å; F919-F940 HydrophobicContact CE1-CD1 3.6Å; F919-F940 HydrophobicContact CE1-CE1 4.31Å; F919-F940 HydrophobicContact CE1-CG 4.43Å; F919-F940 HydrophobicContact CZ-CD1 4.18Å; F919-F940 HydrophobicContact CZ-CE1 4.47Å; L921-F940 HydrophobicContact CB-CD2 4.27Å; L921-F940 HydrophobicContact CB-CE2 4.09Å; L921-F940 HydrophobicContact CD1-CE2 4Å; L921-F940 HydrophobicContact CD1-CZ 4.18Å; L924-F940 HydrophobicContact CD2-CZ 4.21Å; L935-F940 HydrophobicContact CB-CE2 4.46Å; L935-F940 HydrophobicContact CB-CZ 4.18Å; F940-I947 PolarHBondContact O-N 3.12Å; F940-I968 HydrophobicContact CD1-CD1 3.99Å; F940-I968 HydrophobicContact CD1-CG1 3.79Å; F940-I968 HydrophobicContact CD2-CG2 4.42Å; F940-I968 HydrophobicContact CE1-CD1 3.47Å; F940-I968 VanDerWaalsContact CE1-CD1 3.47Å; F940-I968 HydrophobicContact CE1-CG1 3.75Å; F940-I968 HydrophobicContact CE2-CG2 4.08Å; F940-I968 HydrophobicContact CG-CG1 4.24Å; F940-I968 HydrophobicContact CZ-CD1 3.9Å; F940-I968 HydrophobicContact CZ-CG1 4.17Å; F940-I968 HydrophobicContact CZ-CG2 4.16Å
941V86Confident75.2Confident1 Ų148.1 Ų48.11%0.00628%0.276CS..EExtended strand (participates in β ladder)trans-118.6133.6174.21700000109.1D945 Q946 L956 W961 F966 W967V941-D945 CarbonylContact C-O 3.18Å; V941-D945 WeakPolarHBondContact CA-O 3.24Å; V941-Q946 HydrophobicContact CG2-CB 4.13Å; V941-Q946 HydrophobicContact CG2-CG 4.34Å; V941-L956 HydrophobicContact CG2-CD1 3.62Å; V941-W961 HydrophobicContact CB-CZ3 4.47Å; V941-W961 HydrophobicContact CG1-CE3 4Å; V941-W961 HydrophobicContact CG1-CZ3 4.39Å; V941-W961 HydrophobicContact CG2-CE3 4.26Å; V941-W961 HydrophobicContact CG2-CZ3 4.05Å; V941-F966 WeakPolarHBondContact O-CA 3.43Å; V941-W967 HydrophobicContact CB-CB 4.18Å; V941-W967 HydrophobicContact CB-CE3 3.94Å; V941-W967 HydrophobicContact CG2-CE3 3.5Å; V941-W967 VanDerWaalsContact CG2-CE3 3.5Å; V941-W967 HydrophobicContact CG2-CZ3 3.95Å; V941-W967 PolarHBondContact N-O 3.48Å; V941-W967 PolarHBondContact O-N 3.4Å
942Q85.6Confident73.2Confident3 Ų351.9 Ų51.91%0.01429%0.285CS..EExtended strand (participates in β ladder)trans-128.5118.3178.5178.7175.4-4.300109.7V915 F919 G944 D945 I947 N965 F966V915-Q942 PolarHBondContact O-NE2 3.21Å; F919-Q942 HydrophobicContact CB-CB 4.07Å; F919-Q942 HydrophobicContact CB-CG 4.17Å; F919-Q942 VanDerWaalsContact CB-OE1 3.31Å; Q942-G944 PolarHBondContact O-N 3.1Å; Q942-D945 PolarHBondContact N-O 2.97Å; Q942-D945 WeakPolarHBondContact O-CB 3.45Å; Q942-D945 PolarHBondContact O-N 2.92Å; Q942-I947 HydrophobicContact CB-CD1 3.82Å; Q942-N965 CarbonylContact C-O 3.58Å; Q942-N965 WeakPolarHBondContact CA-O 3.35Å; Q942-F966 HydrophobicContact CB-CD1 4.5Å; Q942-F966 HydrophobicContact CG-CD1 4.19Å; Q942-F966 HydrophobicContact CG-CE1 3.92Å
943F83.8Confident71.5Confident35 Ų3552.7 Ų52.715%0.15429%0.287CS..THydrogen-bonded Turntrans47.543.2-177.9-61-71.8000113F829 W833 Y834 D945 N965 F966F829-F943 HydrophobicContact CD1-CE1 4.44Å; F829-F943 HydrophobicContact CE1-CE1 4.11Å; F829-F943 HydrophobicContact CE1-CZ 4.08Å; W833-F943 AromaticContact CD1-CE1 3.78Å; W833-F943 AromaticContact CD1-CZ 3.34Å; W833-F943 AromaticContact CD2-CZ 3.78Å; W833-F943 HydrophobicContact CD2-CZ 3.78Å; W833-F943 AromaticContact CE2-CE2 3.95Å; W833-F943 AromaticContact CE2-CZ 3.57Å; W833-F943 HydrophobicContact CG-CE1 4.05Å; W833-F943 AromaticContact CG-CZ 3.66Å; W833-F943 HydrophobicContact CG-CZ 3.66Å; W833-F943 HydrophobicContact CZ2-CE2 4.36Å; W833-F943 HydrophobicContact CZ2-CZ 4.3Å; W833-F943 AromaticContact NE1-CE2 3.6Å; W833-F943 AromaticContact NE1-CZ 3.29Å; W833-F943 VanDerWaalsContact NE1-CZ 3.29Å; Y834-F943 HydrophobicContact CE2-CD1 4.2Å; Y834-F943 HydrophobicContact CE2-CE1 4.25Å; F943-D945 VanDerWaalsContact C-N 3.27Å; F943-D945 PolarHBondContact O-N 3.41Å; F943-N965 HydrophobicContact CD1-CB 4.11Å; F943-N965 HydrophobicContact CE1-CB 3.93Å; F943-N965 PolarHBondContact N-O 2.98Å; F943-F966 HydrophobicContact CE2-CE1 4.13Å; F943-F966 HydrophobicContact CE2-CZ 4.29Å; F943-F966 HydrophobicContact CZ-CE1 4.41Å; F943-F966 HydrophobicContact CZ-CZ 4.21Å
944G78.1Confident69.8Low21 Ų2153 Ų5322%0.21629%0.289CS..THydrogen-bonded Turntrans80-9.6-177.300000116.3Q942 W961 F964Q942-G944 PolarHBondContact O-N 3.1Å; G944-W961 VanDerWaalsContact CA-O 3.32Å; G944-W961 WeakPolarHBondContact CA-O 3Å; G944-F964 PolarHBondContact N-O 3.12Å
945D74.2Confident68.2Low54 Ų5459.5 Ų59.529%0.28931%0.31SS..EExtended strand (participates in β ladder)trans-89.7125.5176.1-73.6-18.4000110.5V941 Q942 F943 K953V941-D945 CarbonylContact C-O 3.18Å; V941-D945 WeakPolarHBondContact CA-O 3.24Å; Q942-D945 PolarHBondContact N-O 2.97Å; Q942-D945 WeakPolarHBondContact O-CB 3.45Å; Q942-D945 PolarHBondContact O-N 2.92Å; F943-D945 VanDerWaalsContact C-N 3.27Å; F943-D945 PolarHBondContact O-N 3.41Å; D945-K953 IonicContact OD2-NZ 3.31Å; D945-K953 PolarHBondContact OD2-NZ 2.97Å
946Q65.4Low66.7Low21 Ų2160.4 Ų60.410%0.09832%0.315CS..EExtended strand (participates in β ladder)trans-79.4133.5170-171.4-170.815.100110.2N939 V941 H954 L956N939-Q946 PolarHBondContact OD1-NE2 3.16Å; N939-Q946 VanDerWaalsContact OD1-NE2 3.16Å; V941-Q946 HydrophobicContact CG2-CB 4.13Å; V941-Q946 HydrophobicContact CG2-CG 4.34Å; Q946-H954 PolarHBondContact OE1-O 2.86Å; Q946-L956 HydrophobicContact CB-CD1 4.1Å; Q946-L956 HydrophobicContact CB-CG 4.43Å; Q946-L956 HydrophobicContact CG-CD1 4.05Å; Q946-L956 HydrophobicContact CG-CG 4.37Å
947I55.6Low65.5Low14 Ų1459.2 Ų59.27%0.07231%0.309CS..EExtended strand (participates in β ladder)trans-117.2112.3179-52.3157.4000109.1N916 F919 S920 F940 Q942N916-I947 WeakPolarHBondContact O-CD1 3.35Å; F919-I947 WeakPolarHBondContact O-CD1 3.39Å; S920-I947 VanDerWaalsContact CB-CG2 3.43Å; F940-I947 PolarHBondContact O-N 3.12Å; Q942-I947 HydrophobicContact CB-CD1 3.82Å
948L55.3Low64.1Low52 Ų5259 Ų5927%0.27231%0.314SS..  trans-90.5162.7176.6-65.9170.4000112.1S950 G951 K952 H954L948-S950 PolarHBondContact O-N 2.76Å; L948-S950 VanDerWaalsContact O-N 3.12Å; L948-G951 PolarHBondContact O-N 3.05Å; L948-K952 WeakPolarHBondContact CB-O 3.29Å; L948-H954 HydrophobicContact CD1-CB 3.66Å
949T49.6Very low63.2Low92 Ų9266.7 Ų66.756%0.56434%0.343SS*.THydrogen-bonded Turntrans-52.5-32.8-177.242.20000114.8L921 G951L921-T949 HydrophobicContact CD2-CG2 3.75Å; T949-G951 VanDerWaalsContact C-N 3.28Å; T949-G951 PolarHBondContact O-N 2.9Å
950S48.8Very low62.7Low79 Ų7968 Ų6855%0.55235%0.35SS*.THydrogen-bonded Turntrans-83.75.1179.661.40000114.3L948 K952L948-S950 PolarHBondContact O-N 2.76Å; L948-S950 VanDerWaalsContact O-N 3.12Å; S950-K952 PolarHBondContact O-N 3.42Å; S950-K952 VanDerWaalsContact O-N 3.16Å
951G45.9Very low62.4Low57 Ų5768.7 Ų68.759%0.58835%0.353SS*.SBendtrans71.3-1.7-173.700000114L948 T949L948-G951 PolarHBondContact O-N 3.05Å; T949-G951 VanDerWaalsContact C-N 3.28Å; T949-G951 PolarHBondContact O-N 2.9Å
952K42.7Very low62.2Low139 Ų13972.6 Ų72.660%0.60438%0.38SS*.  trans-78.3127.8171.7-64.7-175.5178.8-178.90109.5L948 S950L948-K952 WeakPolarHBondContact CB-O 3.29Å; S950-K952 PolarHBondContact O-N 3.42Å; S950-K952 VanDerWaalsContact O-N 3.16Å
953K46.2Very low62.3Low86 Ų8673.6 Ų73.637%0.37439%0.386SS..  trans-77.8118.1168.8-64.5-173.4179.5-172.70108.2N916 D945N916-K953 PolarHBondContact ND2-NZ 3.19Å; D945-K953 IonicContact OD2-NZ 3.31Å; D945-K953 PolarHBondContact OD2-NZ 2.97Å
954H46.4Very low62.5Low116 Ų11672 Ų7254%0.53738%0.378SS..  trans-109.1148.8162.4-86.1-81000108.8Q946 L948 L956Q946-H954 PolarHBondContact OE1-O 2.86Å; L948-H954 HydrophobicContact CD1-CB 3.66Å; H954-L956 PolarHBondContact O-N 3.26Å
955Y50.9Low63.1Low186 Ų18671 Ų7173%0.72937%0.368SS*.  trans-85.7111.4-177.5-59.3-85.7000109.5L958Y955-L958 HydrophobicContact CD1-CD2 3.45Å; Y955-L958 VanDerWaalsContact CD1-CD2 3.45Å; Y955-L958 HydrophobicContact CD1-CG 4.44Å; Y955-L958 HydrophobicContact CE1-CD2 4.02Å; Y955-L958 HydrophobicContact CG-CD2 3.81Å; Y955-L958 HydrophobicContact CG-CG 4.42Å
956L56.7Low63.9Low19 Ų1968.7 Ų68.710%0.09936%0.356CS..SBendtrans-50153146.2-72.9160000107.7V941 Q946 H954 L958 W961 W967V941-L956 HydrophobicContact CG2-CD1 3.62Å; Q946-L956 HydrophobicContact CB-CD1 4.1Å; Q946-L956 HydrophobicContact CB-CG 4.43Å; Q946-L956 HydrophobicContact CG-CD1 4.05Å; Q946-L956 HydrophobicContact CG-CG 4.37Å; H954-L956 PolarHBondContact O-N 3.26Å; L956-L958 PolarHBondContact O-N 2.75Å; L956-W961 HydrophobicContact CB-CZ2 4.12Å; L956-W961 HydrophobicContact CD1-CH2 3.87Å; L956-W961 HydrophobicContact CD1-CZ2 3.72Å; L956-W961 HydrophobicContact CD1-CZ3 4.41Å; L956-W961 HydrophobicContact CG-CZ2 4.34Å; L956-W967 HydrophobicContact CD1-CZ3 3.91Å
957S57.4Low65.2Low52 Ų5267.7 Ų67.736%0.36435%0.351SS..SBendtrans-42.6121.7-176.159.50000111.6R959 W961S957-R959 PolarHBondContact O-N 2.87Å; S957-W961 PolarHBondContact O-NE1 3.2Å
958L53.2Low67Low138 Ų13867 Ų6772%0.72335%0.348SS*.SBendtrans-58.9-1.8-154.5-82.8151.7000117.4Y955 L956Y955-L958 HydrophobicContact CD1-CD2 3.45Å; Y955-L958 VanDerWaalsContact CD1-CD2 3.45Å; Y955-L958 HydrophobicContact CD1-CG 4.44Å; Y955-L958 HydrophobicContact CE1-CD2 4.02Å; Y955-L958 HydrophobicContact CG-CD2 3.81Å; Y955-L958 HydrophobicContact CG-CG 4.42Å; L956-L958 PolarHBondContact O-N 2.75Å
959R69.2Low68.7Low194 Ų19464.6 Ų64.673%0.73234%0.335SS*.SBendtrans-111.5137.2-168.9-62.5-170.7-173.1-150.13.4112.9S957S957-R959 PolarHBondContact O-N 2.87Å
960N76.1Confident70.5Confident66 Ų6664.6 Ų64.635%0.35333%0.327SS..SBendtrans72.321.4165.8-56.6-20.6000118.6K1007 L1008N960-K1007 HydrophobicContact CB-CB 4.19Å; N960-L1008 WeakPolarHBondContact CB-O 3.32Å; N960-L1008 PolarHBondContact ND2-O 3.44Å
961W83.5Confident72.2Confident18 Ų1863.8 Ų63.87%0.06832%0.315CS..  trans-84.8-9.6176.3-73.193.3000114.9V941 G944 L956 S957 N963 F964 W967 P1009 M1012V941-W961 HydrophobicContact CB-CZ3 4.47Å; V941-W961 HydrophobicContact CG1-CE3 4Å; V941-W961 HydrophobicContact CG1-CZ3 4.39Å; V941-W961 HydrophobicContact CG2-CE3 4.26Å; V941-W961 HydrophobicContact CG2-CZ3 4.05Å; G944-W961 VanDerWaalsContact CA-O 3.32Å; G944-W961 WeakPolarHBondContact CA-O 3Å; L956-W961 HydrophobicContact CB-CZ2 4.12Å; L956-W961 HydrophobicContact CD1-CH2 3.87Å; L956-W961 HydrophobicContact CD1-CZ2 3.72Å; L956-W961 HydrophobicContact CD1-CZ3 4.41Å; L956-W961 HydrophobicContact CG-CZ2 4.34Å; S957-W961 PolarHBondContact O-NE1 3.2Å; W961-N963 PolarHBondContact O-N 3.14Å; W961-N963 VanDerWaalsContact O-N 3.1Å; W961-F964 HydrophobicContact CE3-CB 4.25Å; W961-F964 HydrophobicContact CE3-CG 4.22Å; W961-F964 WeakPolarHBondContact O-CB 3.49Å; W961-F964 PolarHBondContact O-N 3.24Å; W961-W967 HydrophobicContact CH2-CD2 4.06Å; W961-W967 AromaticContact CH2-CE3 3.79Å; W961-W967 HydrophobicContact CH2-CE3 3.79Å; W961-W967 AromaticContact CH2-CH2 3.97Å; W961-W967 HydrophobicContact CH2-CH2 3.97Å; W961-W967 HydrophobicContact CH2-CZ2 4.27Å; W961-W967 AromaticContact CH2-CZ3 3.72Å; W961-W967 HydrophobicContact CH2-CZ3 3.72Å; W961-W967 AromaticContact CZ3-CD2 3.83Å; W961-W967 HydrophobicContact CZ3-CD2 3.83Å; W961-W967 AromaticContact CZ3-CE3 3.67Å; W961-W967 HydrophobicContact CZ3-CE3 3.67Å; W961-W967 HydrophobicContact CZ3-CG 4.25Å; W961-W967 HydrophobicContact CZ3-CZ3 4.09Å; W961-P1009 HydrophobicContact CD2-CB 4.42Å; W961-P1009 HydrophobicContact CD2-CG 3.7Å; W961-P1009 HydrophobicContact CE3-CG 4.1Å; W961-P1009 HydrophobicContact CG-CG 4.12Å; W961-P1009 HydrophobicContact CH2-CG 4.28Å; W961-P1009 HydrophobicContact CZ2-CB 3.94Å; W961-P1009 HydrophobicContact CZ2-CG 3.87Å; W961-P1009 HydrophobicContact CZ3-CG 4.38Å; W961-M1012 HydrophobicContact CH2-CE 4.15Å; W961-M1012 HydrophobicContact CZ3-CE 4.45Å
962S81.3Confident73.8Confident83 Ų8363 Ų6358%0.5830%0.298SS*.THydrogen-bonded Turntrans-58.4-29.3-171.559.40000115.2F964S962-F964 VanDerWaalsContact C-N 3.33Å
963N86.9Confident75.5Confident24 Ų2462.2 Ų62.213%0.12830%0.3CS..THydrogen-bonded Turntrans-87.2-5.6-177.8-67.31.6000112.7W961 N965 Y997 S998W961-N963 PolarHBondContact O-N 3.14Å; W961-N963 VanDerWaalsContact O-N 3.1Å; N963-N965 PolarHBondContact O-N 2.57Å; N963-Y997 HydrophobicContact CB-CD2 3.84Å; N963-Y997 HydrophobicContact CB-CE2 3.28Å; N963-Y997 PolarHBondContact ND2-OH 3.12Å; N963-Y997 WeakPolarHBondContact O-CA 3.35Å; N963-Y997 WeakPolarHBondContact O-CD2 3.43Å; N963-S998 VanDerWaalsContact CB-O 3.32Å; N963-S998 WeakPolarHBondContact CB-O 3.36Å; N963-S998 PolarHBondContact O-N 3.08Å
964F88.9Confident76.6Confident0 Ų061.3 Ų61.30%030%0.299CS..EExtended strand (participates in β ladder)trans-91.796.1177.8-70.9-106.2000108.9G944 W961 S962 W967 L995 Y997 L1008 P1009 M1012G944-F964 PolarHBondContact N-O 3.12Å; W961-F964 HydrophobicContact CE3-CB 4.25Å; W961-F964 HydrophobicContact CE3-CG 4.22Å; W961-F964 WeakPolarHBondContact O-CB 3.49Å; W961-F964 PolarHBondContact O-N 3.24Å; S962-F964 VanDerWaalsContact C-N 3.33Å; F964-W967 HydrophobicContact CD1-CB 4.4Å; F964-L995 HydrophobicContact CD1-CD1 3.27Å; F964-L995 HydrophobicContact CE1-CD1 3.42Å; F964-L995 VanDerWaalsContact CE1-CD1 3.42Å; F964-L995 HydrophobicContact CG-CD1 4.44Å; F964-Y997 AromaticContact CD2-CD2 3.94Å; F964-Y997 HydrophobicContact CD2-CD2 3.94Å; F964-Y997 HydrophobicContact CD2-CE2 4.26Å; F964-Y997 HydrophobicContact CE1-CD2 4.4Å; F964-Y997 AromaticContact CE2-CD2 3.73Å; F964-Y997 HydrophobicContact CE2-CD2 3.73Å; F964-Y997 AromaticContact CE2-CE2 3.85Å; F964-Y997 HydrophobicContact CE2-CE2 3.85Å; F964-Y997 HydrophobicContact CG-CD2 4.33Å; F964-Y997 AromaticContact CZ-CD2 3.98Å; F964-Y997 HydrophobicContact CZ-CD2 3.98Å; F964-Y997 HydrophobicContact CZ-CE2 4.36Å; F964-L1008 HydrophobicContact CE2-CD2 4.25Å; F964-L1008 HydrophobicContact CZ-CD2 3.81Å; F964-P1009 VanDerWaalsContact CE2-CD 3.44Å; F964-P1009 HydrophobicContact CE2-CG 4.06Å; F964-P1009 HydrophobicContact CZ-CG 4.34Å; F964-M1012 HydrophobicContact CE1-CE 4.16Å; F964-M1012 HydrophobicContact CE1-SD 3.59Å; F964-M1012 VanDerWaalsContact CE1-SD 3.59Å; F964-M1012 HydrophobicContact CZ-SD 3.63Å
965N90Very high77.6Confident1 Ų160.9 Ų60.91%0.00530%0.3CS..EExtended strand (participates in β ladder)trans-67.7-45.3179.5-52.3100000111.1F829 S830 Q942 F943 N963 V996 S998F829-N965 HydrophobicContact CD1-CB 3.81Å; F829-N965 HydrophobicContact CE1-CB 4.08Å; S830-N965 WeakPolarHBondContact CB-ND2 3.43Å; Q942-N965 CarbonylContact C-O 3.58Å; Q942-N965 WeakPolarHBondContact CA-O 3.35Å; F943-N965 HydrophobicContact CD1-CB 4.11Å; F943-N965 HydrophobicContact CE1-CB 3.93Å; F943-N965 PolarHBondContact N-O 2.98Å; N963-N965 PolarHBondContact O-N 2.57Å; N965-V996 HydrophobicContact CB-CB 4.23Å; N965-V996 HydrophobicContact CB-CG1 3.88Å; N965-V996 PolarHBondContact N-O 3.37Å; N965-S998 VanDerWaalsContact CG-OG 3.24Å; N965-S998 PolarHBondContact ND2-OG 2.68Å; N965-S998 VanDerWaalsContact ND2-OG 3.14Å; N965-S998 WeakPolarHBondContact OD1-CB 3.45Å; N965-S998 PolarHBondContact OD1-N 2.81Å; N965-S998 PolarHBondContact OD1-OG 2.63Å
966F91.6Very high78.1Confident6 Ų656.4 Ų56.43%0.02629%0.285CS..EExtended strand (participates in β ladder)trans-140.2137.6171.9-55-59.4000110F829 F919 V941 Q942 F943 F994 L995 V996 I1048F829-F966 AromaticContact CE1-CE2 3.97Å; F829-F966 HydrophobicContact CE1-CE2 3.97Å; F829-F966 HydrophobicContact CE1-CZ 4.45Å; F829-F966 HydrophobicContact CE2-CE2 4.47Å; F829-F966 HydrophobicContact CZ-CD2 4.41Å; F829-F966 AromaticContact CZ-CE2 3.61Å; F829-F966 HydrophobicContact CZ-CE2 3.61Å; F829-F966 HydrophobicContact CZ-CZ 4.31Å; F919-F966 HydrophobicContact CB-CD1 4.26Å; F919-F966 HydrophobicContact CB-CE1 4.28Å; F919-F966 HydrophobicContact CD1-CD1 4.12Å; F919-F966 HydrophobicContact CD2-CD1 4.12Å; F919-F966 HydrophobicContact CD2-CE1 4.42Å; F919-F966 HydrophobicContact CE1-CB 4.26Å; F919-F966 AromaticContact CG-CD1 3.91Å; F919-F966 HydrophobicContact CG-CD1 3.91Å; F919-F966 HydrophobicContact CG-CE1 4.31Å; F919-F966 HydrophobicContact CZ-CB 4.28Å; V941-F966 WeakPolarHBondContact O-CA 3.43Å; Q942-F966 HydrophobicContact CB-CD1 4.5Å; Q942-F966 HydrophobicContact CG-CD1 4.19Å; Q942-F966 HydrophobicContact CG-CE1 3.92Å; F943-F966 HydrophobicContact CE2-CE1 4.13Å; F943-F966 HydrophobicContact CE2-CZ 4.29Å; F943-F966 HydrophobicContact CZ-CE1 4.41Å; F943-F966 HydrophobicContact CZ-CZ 4.21Å; F966-F994 HydrophobicContact CB-CD1 4.29Å; F966-F994 HydrophobicContact CB-CE1 3.47Å; F966-F994 VanDerWaalsContact CB-CE1 3.47Å; F966-F994 HydrophobicContact CB-CZ 4.12Å; F966-F994 HydrophobicContact CD2-CE1 4.49Å; F966-F994 HydrophobicContact CD2-CZ 4.44Å; F966-F994 HydrophobicContact CG-CE1 4.25Å; F966-L995 CarbonylContact O-C 3.51Å; F966-L995 WeakPolarHBondContact O-CA 3.1Å; F966-V996 HydrophobicContact CB-CB 4.12Å; F966-V996 HydrophobicContact CB-CG2 4.12Å; F966-V996 HydrophobicContact CD2-CB 4.08Å; F966-V996 HydrophobicContact CD2-CG1 4.48Å; F966-V996 HydrophobicContact CD2-CG2 3.88Å; F966-V996 PolarHBondContact N-O 2.87Å; F966-V996 PolarHBondContact O-N 3.07Å; F966-I1048 HydrophobicContact CE2-CD1 4.3Å
967W92.4Very high78.2Confident0 Ų061.1 Ų61.10%032%0.317CS..EExtended strand (participates in β ladder)trans-145.9133173171.278.5000110.5N939 V941 L956 W961 F964 C990 S992 F994 L995 M1012N939-W967 HydrophobicContact CB-CE3 4.47Å; N939-W967 HydrophobicContact CB-CH2 4.11Å; N939-W967 HydrophobicContact CB-CZ3 3.59Å; V941-W967 HydrophobicContact CB-CB 4.18Å; V941-W967 HydrophobicContact CB-CE3 3.94Å; V941-W967 HydrophobicContact CG2-CE3 3.5Å; V941-W967 VanDerWaalsContact CG2-CE3 3.5Å; V941-W967 HydrophobicContact CG2-CZ3 3.95Å; V941-W967 PolarHBondContact N-O 3.48Å; V941-W967 PolarHBondContact O-N 3.4Å; L956-W967 HydrophobicContact CD1-CZ3 3.91Å; W961-W967 HydrophobicContact CH2-CD2 4.06Å; W961-W967 AromaticContact CH2-CE3 3.79Å; W961-W967 HydrophobicContact CH2-CE3 3.79Å; W961-W967 AromaticContact CH2-CH2 3.97Å; W961-W967 HydrophobicContact CH2-CH2 3.97Å; W961-W967 HydrophobicContact CH2-CZ2 4.27Å; W961-W967 AromaticContact CH2-CZ3 3.72Å; W961-W967 HydrophobicContact CH2-CZ3 3.72Å; W961-W967 AromaticContact CZ3-CD2 3.83Å; W961-W967 HydrophobicContact CZ3-CD2 3.83Å; W961-W967 AromaticContact CZ3-CE3 3.67Å; W961-W967 HydrophobicContact CZ3-CE3 3.67Å; W961-W967 HydrophobicContact CZ3-CG 4.25Å; W961-W967 HydrophobicContact CZ3-CZ3 4.09Å; F964-W967 HydrophobicContact CD1-CB 4.4Å; W967-C990 HydrophobicContact CZ2-CB 4.39Å; W967-S992 PolarHBondContact NE1-OG 3.09Å; W967-F994 WeakPolarHBondContact CA-O 3.4Å; W967-L995 HydrophobicContact CB-CD1 4.47Å; W967-M1012 HydrophobicContact CD2-CE 4.46Å; W967-M1012 HydrophobicContact CZ2-CE 4.03Å
968I93.2Very high78Confident0 Ų060.6 Ų60.60%031%0.313CS..EExtended strand (participates in β ladder)trans-121123.7166.2-54.3167.1000108.5L906 F919 L935 Y938 N939 F940 I993 F994L906-I968 HydrophobicContact CD1-CD1 3.8Å; F919-I968 HydrophobicContact CE1-CD1 4.04Å; F919-I968 HydrophobicContact CE1-CG1 3.65Å; F919-I968 HydrophobicContact CZ-CD1 3.58Å; F919-I968 HydrophobicContact CZ-CG1 3.7Å; L935-I968 HydrophobicContact CD2-CG2 4.28Å; Y938-I968 HydrophobicContact CD2-CG2 3.99Å; Y938-I968 HydrophobicContact CG-CG2 4.33Å; N939-I968 VanDerWaalsContact O-CA 3.31Å; N939-I968 WeakPolarHBondContact O-CA 3Å; F940-I968 HydrophobicContact CD1-CD1 3.99Å; F940-I968 HydrophobicContact CD1-CG1 3.79Å; F940-I968 HydrophobicContact CD2-CG2 4.42Å; F940-I968 HydrophobicContact CE1-CD1 3.47Å; F940-I968 VanDerWaalsContact CE1-CD1 3.47Å; F940-I968 HydrophobicContact CE1-CG1 3.75Å; F940-I968 HydrophobicContact CE2-CG2 4.08Å; F940-I968 HydrophobicContact CG-CG1 4.24Å; F940-I968 HydrophobicContact CZ-CD1 3.9Å; F940-I968 HydrophobicContact CZ-CG1 4.17Å; F940-I968 HydrophobicContact CZ-CG2 4.16Å; I968-I993 HydrophobicContact CB-CD1 4.16Å; I968-I993 HydrophobicContact CB-CG1 3.9Å; I968-I993 HydrophobicContact CG2-CD1 3.69Å; I968-I993 HydrophobicContact CG2-CG1 3.77Å; I968-I993 WeakPolarHBondContact O-CG1 3.34Å; I968-I993 PolarHBondContact O-N 3.14Å; I968-F994 HydrophobicContact CB-CB 4.17Å; I968-F994 HydrophobicContact CD1-CB 4.19Å; I968-F994 HydrophobicContact CD1-CD1 3.93Å; I968-F994 HydrophobicContact CD1-CG 4.43Å; I968-F994 HydrophobicContact CG1-CB 4.34Å; I968-F994 HydrophobicContact CG1-CD1 4Å; I968-F994 PolarHBondContact N-O 2.72Å; I968-F994 PolarHBondContact O-N 3.21Å
969G92.2Very high78.4Confident0 Ų059.7 Ų59.70%032%0.318CS..EExtended strand (participates in β ladder)trans-176-170.8-177.800000114Y938 N939 L991Y938-G969 CarbonylContact C-O 3.55Å; Y938-G969 WeakPolarHBondContact CA-O 2.99Å; Y938-G969 WeakPolarHBondContact CB-O 3.15Å; N939-G969 PolarHBondContact N-O 3.27Å; N939-G969 PolarHBondContact O-N 2.98Å; N939-G969 VanDerWaalsContact O-N 3.16Å; G969-L991 CarbonylContact C-O 3.58Å; G969-L991 WeakPolarHBondContact CA-O 3.41Å
970K87.8Confident78Confident92 Ų9256.5 Ų56.540%0.432%0.316SS..EExtended strand (participates in β ladder)trans-139.7144.5-179.7-174.4175.7177.4-178.10110.7Y938 L991 L1034Y938-K970 HydrophobicContact CD1-CB 4.2Å; K970-L991 PolarHBondContact N-O 3.13Å; K970-L991 PolarHBondContact O-N 3.16Å; K970-L1034 HydrophobicContact CB-CD1 4.14Å; K970-L1034 HydrophobicContact CB-CD2 4.22Å
971Q83.1Confident77.1Confident63 Ų6362.6 Ų62.629%0.29435%0.345SS..EExtended strand (participates in β ladder)trans-90.1126.2171.6-163.6170.216.400109.1I988 K989Q971-I988 VanDerWaalsContact CD-CG2 3.42Å; Q971-I988 HydrophobicContact CG-CG2 3.1Å; Q971-K989 CarbonylContact C-O 3.43Å; Q971-K989 WeakPolarHBondContact CA-O 3.48Å
972T80.6Confident76Confident40 Ų4071.2 Ų71.225%0.24538%0.383CS..EExtended strand (participates in β ladder)trans-119138.7-179.757.70000110.1K989 L991T972-K989 PolarHBondContact N-O 2.9Å; T972-K989 PolarHBondContact O-N 2.92Å; T972-K989 PolarHBondContact OG1-O 2.87Å; T972-L991 HydrophobicContact CG2-CD1 4.01Å
973L77.2Confident74.8Confident122 Ų12277.2 Ų77.264%0.63939%0.392SS*.EExtended strand (participates in β ladder)trans-88118.6172.2-78.7157.6000108.2I988L973-I988 HydrophobicContact CD2-CG1 3.74Å
974L69.5Low73.6Confident67 Ų6780 Ų8035%0.35141%0.411SS..EExtended strand (participates in β ladder)trans-98129.6169.4-87.5152.6000108.9T987 K989L974-T987 PolarHBondContact N-O 3.36Å; L974-T987 PolarHBondContact O-N 2.94Å; L974-K989 HydrophobicContact CD1-CB 4.05Å; L974-K989 HydrophobicContact CD1-CD 3.31Å; L974-K989 HydrophobicContact CD1-CG 3.63Å
975I67.9Low72.3Confident108 Ų10883.3 Ų83.355%0.55443%0.431SS*.EExtended strand (participates in β ladder)trans-94.9102.3172.4-55.3175.7000105.4P977 T984 Y986I975-P977 WeakPolarHBondContact O-CD 3.35Å; I975-T984 HydrophobicContact CG2-CG2 4.22Å; I975-Y986 HydrophobicContact CD1-CE1 4.25Å; I975-Y986 HydrophobicContact CG1-CD1 4.03Å; I975-Y986 HydrophobicContact CG1-CE1 3.93Å
976E62.1Low71.3Confident92 Ų9290.2 Ų90.243%0.4346%0.458SS..EExtended strand (participates in β ladder)trans-87.3117.8170.4-75.2176.3-161.200107.7S978 T985 T987E976-S978 PolarHBondContact O-N 2.79Å; E976-T985 PolarHBondContact N-O 3.09Å; E976-T987 PolarHBondContact OE1-OG1 2.79Å
977P58Low70.5Confident117 Ų11792.1 Ų92.176%0.7647%0.47SS*.  trans-64.5107.6171.324.5-29.1000107.9I975 S979I975-P977 WeakPolarHBondContact O-CD 3.35Å; P977-S979 PolarHBondContact O-N 2.95Å
978S53.1Low69.8Low41 Ų4196 Ų9629%0.28749%0.49SS..  trans-57129.1171170.30000108.7E976 N980 R983E976-S978 PolarHBondContact O-N 2.79Å; S978-N980 CarbonylContact O-C 3.54Å; S978-N980 PolarHBondContact O-N 3.22Å; S978-N980 VanDerWaalsContact O-N 3.08Å; S978-N980 PolarHBondContact OG-N 2.93Å; S978-N980 PolarHBondContact OG-O 2.83Å; S978-R983 WeakPolarHBondContact CB-O 3.48Å
979S62.3Low69.4Low119 Ų11998.7 Ų98.783%0.83250%0.502SS*.SBendtrans-56-24.9174.752.30000112.5P977P977-S979 PolarHBondContact O-N 2.95Å
980N60.1Low69.2Low128 Ų12898.7 Ų98.768%0.68450%0.502SS*.SBendtrans-92.5101.5166.7-74.9-20.7000108.8S978 K982S978-N980 CarbonylContact O-C 3.54Å; S978-N980 PolarHBondContact O-N 3.22Å; S978-N980 VanDerWaalsContact O-N 3.08Å; S978-N980 PolarHBondContact OG-N 2.93Å; S978-N980 PolarHBondContact OG-O 2.83Å; N980-K982 PolarHBondContact O-N 2.87Å
981M58.4Low69.4Low193 Ų19396 Ų9695%0.95149%0.491SS*.THydrogen-bonded Turntrans-5114.4-177.3-74.2-174.578.800117.4
982K60.5Low69.8Low199 Ų19993 Ų9387%0.86548%0.477SS*.THydrogen-bonded Turntrans-109-8.9-177.9-69.1-171.5177.1-178.80115.7N980N980-K982 PolarHBondContact O-N 2.87Å
983R55.1Low70.5Confident209 Ų20991.1 Ų91.179%0.78947%0.466SS*.  trans-147.1119.2171.9-86.4-173.7176.3167.9-1.5112.3S978 T985S978-R983 WeakPolarHBondContact CB-O 3.48Å; R983-T985 PolarHBondContact O-N 2.7Å
984T62Low71.3Confident83 Ų8385.3 Ų85.351%0.50944%0.435SS..  trans-68.2115.8161.632.40000109.2I975I975-T984 HydrophobicContact CG2-CG2 4.22Å
985T62.1Low72.4Confident69 Ų6982.1 Ų82.142%0.42342%0.418SS..EExtended strand (participates in β ladder)trans-92121.6171440000108.9E976 R983E976-T985 PolarHBondContact N-O 3.09Å; R983-T985 PolarHBondContact O-N 2.7Å
986Y67.9Low73.7Confident147 Ų14777 Ų7758%0.57639%0.392SS*.EExtended strand (participates in β ladder)trans-89.8117.9174-59.5-84.9000108.7I975I975-Y986 HydrophobicContact CD1-CE1 4.25Å; I975-Y986 HydrophobicContact CG1-CD1 4.03Å; I975-Y986 HydrophobicContact CG1-CE1 3.93Å
987T74.6Confident75.2Confident45 Ų4572.7 Ų72.728%0.27637%0.372SS..EExtended strand (participates in β ladder)trans-103.9132170.857.70000108.6L974 E976L974-T987 PolarHBondContact N-O 3.36Å; L974-T987 PolarHBondContact O-N 2.94Å; E976-T987 PolarHBondContact OE1-OG1 2.79Å
988I79.3Confident76.8Confident81 Ų8167.1 Ų67.142%0.41534%0.336SS..EExtended strand (participates in β ladder)trans-94.7124.2177.6-55.8169000108.5Q971 L973 C1011Q971-I988 VanDerWaalsContact CD-CG2 3.42Å; Q971-I988 HydrophobicContact CG-CG2 3.1Å; L973-I988 HydrophobicContact CD2-CG1 3.74Å; I988-C1011 HydrophobicContact CG2-CB 4.18Å; I988-C1011 VanDerWaalsContact O-CA 3.32Å; I988-C1011 WeakPolarHBondContact O-CA 3.36Å
989K84.8Confident78.5Confident58 Ų5865.6 Ų65.625%0.25232%0.324SS..EExtended strand (participates in β ladder)trans-112.3148.9173.7-74.2-160.5-170.81730111.8Q971 T972 L974 C1011 E1036Q971-K989 CarbonylContact C-O 3.43Å; Q971-K989 WeakPolarHBondContact CA-O 3.48Å; T972-K989 PolarHBondContact N-O 2.9Å; T972-K989 PolarHBondContact O-N 2.92Å; T972-K989 PolarHBondContact OG1-O 2.87Å; L974-K989 HydrophobicContact CD1-CB 4.05Å; L974-K989 HydrophobicContact CD1-CD 3.31Å; L974-K989 HydrophobicContact CD1-CG 3.63Å; K989-C1011 WeakPolarHBondContact CA-O 3.31Å; K989-E1036 WeakPolarHBondContact CD-OE1 3.35Å; K989-E1036 IonicContact NZ-OE1 2.76Å; K989-E1036 PolarHBondContact NZ-OE1 3.27Å
990C87.2Confident79.5Confident0 Ų063.8 Ų63.80%031%0.305CS..EExtended strand (participates in β ladder)trans-106.4122.5170.9-80.30000110.1W967 C1011 M1012W967-C990 HydrophobicContact CZ2-CB 4.39Å; C990-C1011 HydrophobicContact CB-CB 3.77Å; C990-C1011 WeakPolarHBondContact CB-SG 3.43Å; C990-C1011 PolarHBondContact N-O 2.95Å; C990-C1011 WeakPolarHBondContact SG-CB 3.47Å; C990-C1011 CovalentContact SG-SG 2.03Å; C990-C1011 PolarHBondContact SG-SG 3.12Å; C990-M1012 HydrophobicContact CB-CE 3.65Å; C990-M1012 HydrophobicContact CB-CG 3.67Å
991L91.1Very high80.5Confident35 Ų3561.6 Ų61.618%0.18329%0.293CS..EExtended strand (participates in β ladder)trans-102.1145.2171.3-60.3178.6000109G969 K970 T972 L1034 E1036G969-L991 CarbonylContact C-O 3.58Å; G969-L991 WeakPolarHBondContact CA-O 3.41Å; K970-L991 PolarHBondContact N-O 3.13Å; K970-L991 PolarHBondContact O-N 3.16Å; T972-L991 HydrophobicContact CG2-CD1 4.01Å; L991-L1034 HydrophobicContact CB-CB 4.06Å; L991-L1034 HydrophobicContact CB-CD2 3.79Å; L991-L1034 HydrophobicContact CB-CG 4.41Å; L991-L1034 HydrophobicContact CD1-CB 4.3Å; L991-E1036 HydrophobicContact CD2-CB 4.39Å; L991-E1036 HydrophobicContact CD2-CG 3.58Å
992S92.8Very high81.6Confident0 Ų057.6 Ų57.60%027%0.272CS..EExtended strand (participates in β ladder)trans-134.1149.8-170.4-52.30000111.2W967 T1035 L1037 M1040W967-S992 PolarHBondContact NE1-OG 3.09Å; S992-T1035 PolarHBondContact N-O 3.34Å; S992-T1035 PolarHBondContact O-N 2.84Å; S992-L1037 VanDerWaalsContact OG-CD1 3.31Å; S992-L1037 WeakPolarHBondContact OG-CD1 3.38Å; S992-M1040 VanDerWaalsContact CB-SD 3.55Å
993I93.9Very high82.5Confident0 Ų052.7 Ų52.70%026%0.263CS..EExtended strand (participates in β ladder)trans-120.1-24.1170.355.5154.1000112.6W930 L935 Y938 I968 F1030 N1031 L1034W930-I993 HydrophobicContact CD2-CD1 3.81Å; W930-I993 HydrophobicContact CE3-CD1 4.34Å; W930-I993 HydrophobicContact CG-CD1 4.03Å; W930-I993 HydrophobicContact CZ2-CB 4.09Å; W930-I993 HydrophobicContact CZ2-CD1 4.19Å; W930-I993 WeakPolarHBondContact CZ2-O 3.34Å; L935-I993 HydrophobicContact CD2-CD1 3.28Å; Y938-I993 HydrophobicContact CD2-CD1 3.61Å; Y938-I993 HydrophobicContact CD2-CG1 4.1Å; Y938-I993 HydrophobicContact CE2-CD1 3.69Å; Y938-I993 HydrophobicContact CE2-CG1 4.24Å; Y938-I993 HydrophobicContact CE2-CG2 4.22Å; I968-I993 HydrophobicContact CB-CD1 4.16Å; I968-I993 HydrophobicContact CB-CG1 3.9Å; I968-I993 HydrophobicContact CG2-CD1 3.69Å; I968-I993 HydrophobicContact CG2-CG1 3.77Å; I968-I993 WeakPolarHBondContact O-CG1 3.34Å; I968-I993 PolarHBondContact O-N 3.14Å; I993-F1030 CarbonylContact O-C 3.56Å; I993-F1030 WeakPolarHBondContact O-CA 3.35Å; I993-F1030 WeakPolarHBondContact O-CB 3.48Å; I993-N1031 PolarHBondContact O-N 3.32Å; I993-L1034 HydrophobicContact CG2-CD2 4.1Å; I993-L1034 HydrophobicContact CG2-CG 4.19Å
994F94.2Very high83.8Confident0 Ų045 Ų450%024%0.238CC..EExtended strand (participates in β ladder)trans-145.2133.5178.1171-112000109.4L895 L906 F919 W930 F966 W967 I968 V996L895-F994 HydrophobicContact CD1-CD2 3.56Å; L895-F994 HydrophobicContact CD1-CE2 3.41Å; L895-F994 VanDerWaalsContact CD1-CE2 3.41Å; L895-F994 HydrophobicContact CD2-CE2 4.29Å; L895-F994 HydrophobicContact CG-CD2 4.49Å; L895-F994 HydrophobicContact CG-CE2 3.9Å; L906-F994 HydrophobicContact CD1-CD1 4.44Å; L906-F994 HydrophobicContact CD1-CE1 4.44Å; F919-F994 HydrophobicContact CE1-CD1 4.44Å; F919-F994 HydrophobicContact CE1-CE1 4.31Å; F919-F994 HydrophobicContact CE2-CD1 4.47Å; F919-F994 AromaticContact CE2-CE1 3.84Å; F919-F994 HydrophobicContact CE2-CE1 3.84Å; F919-F994 AromaticContact CZ-CD1 3.67Å; F919-F994 HydrophobicContact CZ-CD1 3.67Å; F919-F994 AromaticContact CZ-CE1 3.4Å; F919-F994 HydrophobicContact CZ-CE1 3.4Å; F919-F994 VanDerWaalsContact CZ-CE1 3.4Å; W930-F994 HydrophobicContact CH2-CB 4.07Å; F966-F994 HydrophobicContact CB-CD1 4.29Å; F966-F994 HydrophobicContact CB-CE1 3.47Å; F966-F994 VanDerWaalsContact CB-CE1 3.47Å; F966-F994 HydrophobicContact CB-CZ 4.12Å; F966-F994 HydrophobicContact CD2-CE1 4.49Å; F966-F994 HydrophobicContact CD2-CZ 4.44Å; F966-F994 HydrophobicContact CG-CE1 4.25Å; W967-F994 WeakPolarHBondContact CA-O 3.4Å; I968-F994 HydrophobicContact CB-CB 4.17Å; I968-F994 HydrophobicContact CD1-CB 4.19Å; I968-F994 HydrophobicContact CD1-CD1 3.93Å; I968-F994 HydrophobicContact CD1-CG 4.43Å; I968-F994 HydrophobicContact CG1-CB 4.34Å; I968-F994 HydrophobicContact CG1-CD1 4Å; I968-F994 PolarHBondContact N-O 2.72Å; I968-F994 PolarHBondContact O-N 3.21Å; F994-V996 HydrophobicContact CE1-CG2 4.33Å; F994-V996 HydrophobicContact CE2-CG2 4.01Å; F994-V996 HydrophobicContact CZ-CG2 3.66Å
995L93.6Very high84.7Confident0 Ų048.9 Ų48.90%025%0.249CC..EExtended strand (participates in β ladder)trans-146.6129.6-176.8174.366.1000111.1F964 F966 W967 L1018 A1029 L1037 M1040F964-L995 HydrophobicContact CD1-CD1 3.27Å; F964-L995 HydrophobicContact CE1-CD1 3.42Å; F964-L995 VanDerWaalsContact CE1-CD1 3.42Å; F964-L995 HydrophobicContact CG-CD1 4.44Å; F966-L995 CarbonylContact O-C 3.51Å; F966-L995 WeakPolarHBondContact O-CA 3.1Å; W967-L995 HydrophobicContact CB-CD1 4.47Å; L995-L1018 HydrophobicContact CD2-CD2 3.85Å; L995-A1029 HydrophobicContact CB-CB 4.41Å; L995-A1029 PolarHBondContact N-O 2.8Å; L995-A1029 PolarHBondContact O-N 3.19Å; L995-L1037 HydrophobicContact CD2-CD2 4.19Å; L995-L1037 HydrophobicContact CD2-CG 4.37Å; L995-M1040 HydrophobicContact CB-CE 4.28Å; L995-M1040 HydrophobicContact CB-SD 4.49Å
996V94.4Very high85.6Confident0 Ų048.5 Ų48.50%024%0.244CC..EExtended strand (participates in β ladder)trans-123.6112.4164.5-177.90000107.9F829 N965 F966 F994 L1028 I1046F829-V996 HydrophobicContact CB-CG1 4.35Å; F829-V996 HydrophobicContact CD1-CG1 4.29Å; F829-V996 HydrophobicContact CD2-CG1 3.95Å; F829-V996 HydrophobicContact CE2-CG1 4.37Å; F829-V996 HydrophobicContact CG-CG1 3.94Å; N965-V996 HydrophobicContact CB-CB 4.23Å; N965-V996 HydrophobicContact CB-CG1 3.88Å; N965-V996 PolarHBondContact N-O 3.37Å; F966-V996 HydrophobicContact CB-CB 4.12Å; F966-V996 HydrophobicContact CB-CG2 4.12Å; F966-V996 HydrophobicContact CD2-CB 4.08Å; F966-V996 HydrophobicContact CD2-CG1 4.48Å; F966-V996 HydrophobicContact CD2-CG2 3.88Å; F966-V996 PolarHBondContact N-O 2.87Å; F966-V996 PolarHBondContact O-N 3.07Å; F994-V996 HydrophobicContact CE1-CG2 4.33Å; F994-V996 HydrophobicContact CE2-CG2 4.01Å; F994-V996 HydrophobicContact CZ-CG2 3.66Å; V996-L1028 HydrophobicContact CB-CD2 4.09Å; V996-L1028 HydrophobicContact CG1-CD2 3.72Å; V996-L1028 HydrophobicContact CG2-CD2 3.63Å; V996-I1046 HydrophobicContact CG2-CD1 3.9Å
997Y93Very high86.4Confident2 Ų246.9 Ų46.91%0.00824%0.24CC..EExtended strand (participates in β ladder)trans-118.1136.3178.9175.6-89.4000109.8N963 F964 R999 F1019 T1026 I1027N963-Y997 HydrophobicContact CB-CD2 3.84Å; N963-Y997 HydrophobicContact CB-CE2 3.28Å; N963-Y997 PolarHBondContact ND2-OH 3.12Å; N963-Y997 WeakPolarHBondContact O-CA 3.35Å; N963-Y997 WeakPolarHBondContact O-CD2 3.43Å; F964-Y997 AromaticContact CD2-CD2 3.94Å; F964-Y997 HydrophobicContact CD2-CD2 3.94Å; F964-Y997 HydrophobicContact CD2-CE2 4.26Å; F964-Y997 HydrophobicContact CE1-CD2 4.4Å; F964-Y997 AromaticContact CE2-CD2 3.73Å; F964-Y997 HydrophobicContact CE2-CD2 3.73Å; F964-Y997 AromaticContact CE2-CE2 3.85Å; F964-Y997 HydrophobicContact CE2-CE2 3.85Å; F964-Y997 HydrophobicContact CG-CD2 4.33Å; F964-Y997 AromaticContact CZ-CD2 3.98Å; F964-Y997 HydrophobicContact CZ-CD2 3.98Å; F964-Y997 HydrophobicContact CZ-CE2 4.36Å; Y997-R999 HydrophobicContact CE1-CG 3.57Å; Y997-F1019 HydrophobicContact CD1-CD1 4.11Å; Y997-F1019 AromaticContact CD1-CE1 3.69Å; Y997-F1019 HydrophobicContact CD1-CE1 3.69Å; Y997-F1019 HydrophobicContact CD2-CE1 4.15Å; Y997-F1019 HydrophobicContact CE1-CD1 4.12Å; Y997-F1019 AromaticContact CE1-CE1 3.99Å; Y997-F1019 HydrophobicContact CE1-CE1 3.99Å; Y997-F1019 HydrophobicContact CE2-CE1 4.43Å; Y997-F1019 AromaticContact CG-CE1 3.78Å; Y997-F1019 HydrophobicContact CG-CE1 3.78Å; Y997-T1026 CarbonylContact O-C 3.07Å; Y997-T1026 WeakPolarHBondContact O-CA 3.33Å; Y997-I1027 HydrophobicContact CD1-CD1 4.16Å; Y997-I1027 PolarHBondContact N-O 2.76Å; Y997-I1027 PolarHBondContact O-N 2.75Å
998S91.7Very high86.9Confident0 Ų045.5 Ų45.50%023%0.231CC..EExtended strand (participates in β ladder)trans-136.7144.6174.156.80000113.6S830 N963 N965 L1025S830-S998 WeakPolarHBondContact CB-OG 3.22Å; S830-S998 PolarHBondContact N-OG 3.3Å; S830-S998 VanDerWaalsContact N-OG 3.12Å; S830-S998 PolarHBondContact OG-OG 2.97Å; N963-S998 VanDerWaalsContact CB-O 3.32Å; N963-S998 WeakPolarHBondContact CB-O 3.36Å; N963-S998 PolarHBondContact O-N 3.08Å; N965-S998 VanDerWaalsContact CG-OG 3.24Å; N965-S998 PolarHBondContact ND2-OG 2.68Å; N965-S998 VanDerWaalsContact ND2-OG 3.14Å; N965-S998 WeakPolarHBondContact OD1-CB 3.45Å; N965-S998 PolarHBondContact OD1-N 2.81Å; N965-S998 PolarHBondContact OD1-OG 2.63Å; S998-L1025 CarbonylContact C-O 3.59Å; S998-L1025 WeakPolarHBondContact CA-O 3.35Å
999R89.1Confident87.2Confident10 Ų1041.7 Ų41.74%0.03821%0.211CC..  trans-107.1155.7169-63.1-176.8-66.1150.75.7109.1S828 Y997 E1002 D1004 T1022 K1024 L1025S828-R999 WeakPolarHBondContact CB-O 2.98Å; S828-R999 PolarHBondContact OG-O 3.01Å; Y997-R999 HydrophobicContact CE1-CG 3.57Å; R999-E1002 PolarHBondContact NH1-O 2.86Å; R999-D1004 HydrophobicContact CB-CB 4.23Å; R999-D1004 WeakPolarHBondContact CD-O 3.28Å; R999-D1004 PolarHBondContact NH1-O 3.07Å; R999-D1004 VanDerWaalsContact NH1-O 3.1Å; R999-T1022 PolarHBondContact NH2-O 3.02Å; R999-K1024 PolarHBondContact NH2-O 2.98Å; R999-L1025 PolarHBondContact N-O 3.36Å
1000N83.4Confident87.1Confident80 Ų8044.3 Ų44.343%0.42823%0.225SC..SBendtrans-82.3-38.8179.9-64.3-29.1000111S830 D1004S830-N1000 PolarHBondContact OG-OD1 3.43Å; N1000-D1004 WeakPolarHBondContact CA-OD2 3.24Å; N1000-D1004 WeakPolarHBondContact CB-OD2 3.11Å; N1000-D1004 PolarHBondContact N-OD2 3.16Å
1001N82.2Confident87Confident82 Ų8244.6 Ų44.644%0.43923%0.226SC..SBendtrans-134.2159.3179.3-61-39.2000111.3S1003 D1004N1001-S1003 PolarHBondContact O-N 3.29Å; N1001-D1004 PolarHBondContact N-OD2 3Å; N1001-D1004 WeakPolarHBondContact O-CB 3.46Å; N1001-D1004 PolarHBondContact O-N 3.01Å; N1001-D1004 VanDerWaalsContact O-N 3.12Å
1002E80.4Confident86.8Confident109 Ų10942.9 Ų42.951%0.50922%0.218SC..THydrogen-bonded Turntrans-64.9-30.5178.4-66.8-174.4165.700112.2N826 R999 D1004 L1025N826-E1002 PolarHBondContact ND2-OE1 3.08Å; R999-E1002 PolarHBondContact NH1-O 2.86Å; E1002-D1004 VanDerWaalsContact C-N 3.25Å; E1002-D1004 PolarHBondContact O-N 3.37Å; E1002-L1025 HydrophobicContact CB-CD2 4.46Å; E1002-L1025 HydrophobicContact CG-CD2 3.8Å; E1002-L1025 HydrophobicContact CG-CG 4.46Å
1003S80.7Confident86.2Confident96 Ų9648.9 Ų48.967%0.67124%0.244SC*.THydrogen-bonded Turntrans-71.7-14.2175.755.40000114N1001 H1005N1001-S1003 PolarHBondContact O-N 3.29Å; S1003-H1005 PolarHBondContact O-N 3.1Å
1004D81.4Confident85.5Confident49 Ų4952 Ų5226%0.26228%0.276SS..SBendtrans-67.8123.6-180-68.1-21.8000110.2R999 N1000 N1001 E1002R999-D1004 HydrophobicContact CB-CB 4.23Å; R999-D1004 WeakPolarHBondContact CD-O 3.28Å; R999-D1004 PolarHBondContact NH1-O 3.07Å; R999-D1004 VanDerWaalsContact NH1-O 3.1Å; N1000-D1004 WeakPolarHBondContact CA-OD2 3.24Å; N1000-D1004 WeakPolarHBondContact CB-OD2 3.11Å; N1000-D1004 PolarHBondContact N-OD2 3.16Å; N1001-D1004 PolarHBondContact N-OD2 3Å; N1001-D1004 WeakPolarHBondContact O-CB 3.46Å; N1001-D1004 PolarHBondContact O-N 3.01Å; N1001-D1004 VanDerWaalsContact O-N 3.12Å; E1002-D1004 VanDerWaalsContact C-N 3.25Å; E1002-D1004 PolarHBondContact O-N 3.37Å
1005H80.6Confident84.7Confident163 Ų16352.5 Ų52.576%0.75528%0.278SS*.PPolyproline II helixtrans-62.3142.7172.4-62.2-53.4000111.4S1003 K1007S1003-H1005 PolarHBondContact O-N 3.1Å; H1005-K1007 PolarHBondContact O-N 2.95Å
1006I82.3Confident83.9Confident62 Ų6256 Ų5632%0.31830%0.3SS..PPolyproline II helixtrans-68.1118177.4-63.7158.1000109.1L1008 F1019I1006-L1008 HydrophobicContact CG2-CD1 4.3Å; I1006-L1008 HydrophobicContact CG2-CD2 4.03Å; I1006-L1008 HydrophobicContact CG2-CG 3.85Å; I1006-F1019 HydrophobicContact CD1-CB 3.57Å; I1006-F1019 HydrophobicContact CD1-CG 4.37Å; I1006-F1019 HydrophobicContact CG1-CB 4.44Å; I1006-F1019 HydrophobicContact CG2-CD1 4.39Å; I1006-F1019 HydrophobicContact CG2-CG 4.34Å
1007K82.9Confident83.4Confident112 Ų11259.6 Ų59.649%0.48732%0.319SS..  trans-106.3108.4177.2-66.8179.7-176.21760109N960 H1005N960-K1007 HydrophobicContact CB-CB 4.19Å; H1005-K1007 PolarHBondContact O-N 2.95Å
1008L86.2Confident82.9Confident17 Ų1759.9 Ų59.99%0.08932%0.32CS..  trans-105.6144.5177.4-62.2174.8000111.2N960 F964 I1006 M1012 F1019N960-L1008 WeakPolarHBondContact CB-O 3.32Å; N960-L1008 PolarHBondContact ND2-O 3.44Å; F964-L1008 HydrophobicContact CE2-CD2 4.25Å; F964-L1008 HydrophobicContact CZ-CD2 3.81Å; I1006-L1008 HydrophobicContact CG2-CD1 4.3Å; I1006-L1008 HydrophobicContact CG2-CD2 4.03Å; I1006-L1008 HydrophobicContact CG2-CG 3.85Å; L1008-M1012 HydrophobicContact CB-CB 4.24Å; L1008-F1019 HydrophobicContact CD1-CE2 4.23Å; L1008-F1019 HydrophobicContact CD2-CE1 4.42Å; L1008-F1019 HydrophobicContact CD2-CE2 3.75Å; L1008-F1019 HydrophobicContact CD2-CZ 3.7Å
1009P85.9Confident82.5Confident0 Ų060.1 Ų60.10%032%0.321CS..  trans-57.7155.5165.5-23.933.6000111.5W961 F964 C1011 M1012 K1013W961-P1009 HydrophobicContact CD2-CB 4.42Å; W961-P1009 HydrophobicContact CD2-CG 3.7Å; W961-P1009 HydrophobicContact CE3-CG 4.1Å; W961-P1009 HydrophobicContact CG-CG 4.12Å; W961-P1009 HydrophobicContact CH2-CG 4.28Å; W961-P1009 HydrophobicContact CZ2-CB 3.94Å; W961-P1009 HydrophobicContact CZ2-CG 3.87Å; W961-P1009 HydrophobicContact CZ3-CG 4.38Å; F964-P1009 VanDerWaalsContact CE2-CD 3.44Å; F964-P1009 HydrophobicContact CE2-CG 4.06Å; F964-P1009 HydrophobicContact CZ-CG 4.34Å; P1009-C1011 VanDerWaalsContact C-N 3.27Å; P1009-C1011 PolarHBondContact O-N 2.82Å; P1009-M1012 HydrophobicContact CG-SD 4.28Å; P1009-M1012 PolarHBondContact O-N 3.34Å; P1009-K1013 PolarHBondContact O-N 2.9Å
1010E82.6Confident82Confident114 Ų11466.6 Ų66.653%0.53335%0.35SS..G310 helixtrans-56.7-40.3-175.3-60.8-150.712000113.6M1012 K1013E1010-M1012 PolarHBondContact O-N 3.04Å; E1010-M1012 VanDerWaalsContact O-N 3.12Å; E1010-K1013 HydrophobicContact CB-CD 4.42Å; E1010-K1013 WeakPolarHBondContact O-CB 3.5Å; E1010-K1013 PolarHBondContact O-N 2.85Å; E1010-K1013 VanDerWaalsContact O-N 3.17Å; E1010-K1013 IonicContact OE1-NZ 2.81Å; E1010-K1013 PolarHBondContact OE1-NZ 2.75Å
1011C84.5Confident81.6Confident5 Ų565.7 Ų65.73%0.03435%0.345CS..G310 helixtrans-69-6.817964.40000114.6I988 K989 C990 P1009I988-C1011 HydrophobicContact CG2-CB 4.18Å; I988-C1011 VanDerWaalsContact O-CA 3.32Å; I988-C1011 WeakPolarHBondContact O-CA 3.36Å; K989-C1011 WeakPolarHBondContact CA-O 3.31Å; C990-C1011 HydrophobicContact CB-CB 3.77Å; C990-C1011 WeakPolarHBondContact CB-SG 3.43Å; C990-C1011 PolarHBondContact N-O 2.95Å; C990-C1011 WeakPolarHBondContact SG-CB 3.47Å; C990-C1011 CovalentContact SG-SG 2.03Å; C990-C1011 PolarHBondContact SG-SG 3.12Å; P1009-C1011 VanDerWaalsContact C-N 3.27Å; P1009-C1011 PolarHBondContact O-N 2.82Å
1012M87.1Confident80.9Confident0 Ų065.9 Ų65.90%035%0.349CS..G310 helixtrans-115.61.8177.8-62.6180179.300112.2W961 F964 W967 C990 L1008 P1009 E1010 G1014 Q1015 L1037W961-M1012 HydrophobicContact CH2-CE 4.15Å; W961-M1012 HydrophobicContact CZ3-CE 4.45Å; F964-M1012 HydrophobicContact CE1-CE 4.16Å; F964-M1012 HydrophobicContact CE1-SD 3.59Å; F964-M1012 VanDerWaalsContact CE1-SD 3.59Å; F964-M1012 HydrophobicContact CZ-SD 3.63Å; W967-M1012 HydrophobicContact CD2-CE 4.46Å; W967-M1012 HydrophobicContact CZ2-CE 4.03Å; C990-M1012 HydrophobicContact CB-CE 3.65Å; C990-M1012 HydrophobicContact CB-CG 3.67Å; L1008-M1012 HydrophobicContact CB-CB 4.24Å; P1009-M1012 HydrophobicContact CG-SD 4.28Å; P1009-M1012 PolarHBondContact O-N 3.34Å; E1010-M1012 PolarHBondContact O-N 3.04Å; E1010-M1012 VanDerWaalsContact O-N 3.12Å; M1012-G1014 PolarHBondContact O-N 2.89Å; M1012-Q1015 WeakPolarHBondContact O-CB 3.33Å; M1012-Q1015 PolarHBondContact O-N 3.03Å; M1012-L1037 HydrophobicContact CB-CD2 4.39Å; M1012-L1037 HydrophobicContact CE-CD1 4.02Å; M1012-L1037 HydrophobicContact CG-CD1 4.02Å; M1012-L1037 HydrophobicContact CG-CD2 4.27Å; M1012-L1037 HydrophobicContact SD-CD1 3.96Å; M1012-L1037 HydrophobicContact SD-CD2 3.72Å
1013K80.7Confident80.7Confident126 Ų12664.2 Ų64.255%0.54835%0.347SS..THydrogen-bonded Turntrans-58.8139.2176.7-75.5174.5177.7172.50110.1P1009 E1010 Q1015P1009-K1013 PolarHBondContact O-N 2.9Å; E1010-K1013 HydrophobicContact CB-CD 4.42Å; E1010-K1013 WeakPolarHBondContact O-CB 3.5Å; E1010-K1013 PolarHBondContact O-N 2.85Å; E1010-K1013 VanDerWaalsContact O-N 3.17Å; E1010-K1013 IonicContact OE1-NZ 2.81Å; E1010-K1013 PolarHBondContact OE1-NZ 2.75Å; K1013-Q1015 VanDerWaalsContact C-N 3.31Å; K1013-Q1015 PolarHBondContact O-N 2.84Å
1014G77.8Confident80.9Confident65 Ų6561.4 Ų61.467%0.6732%0.322SS*.THydrogen-bonded Turntrans85.2-8.7-176.100000115.1M1012 T1016M1012-G1014 PolarHBondContact O-N 2.89Å; G1014-T1016 PolarHBondContact O-N 2.7Å
1015Q78.2Confident81.3Confident10 Ų1060 Ų605%0.04732%0.315CS..  trans-94.869.2178.3-57.8-175.12.800111.8M1012 K1013 F1019 L1037 N1038M1012-Q1015 WeakPolarHBondContact O-CB 3.33Å; M1012-Q1015 PolarHBondContact O-N 3.03Å; K1013-Q1015 VanDerWaalsContact C-N 3.31Å; K1013-Q1015 PolarHBondContact O-N 2.84Å; Q1015-F1019 WeakPolarHBondContact O-CD2 3.46Å; Q1015-F1019 WeakPolarHBondContact O-CE2 3.47Å; Q1015-L1037 HydrophobicContact CB-CB 4.04Å; Q1015-L1037 VanDerWaalsContact OE1-CB 3.24Å; Q1015-L1037 VanDerWaalsContact OE1-CD1 3.26Å; Q1015-N1038 VanDerWaalsContact CA-OD1 3.23Å; Q1015-N1038 WeakPolarHBondContact CA-OD1 3.31Å
1016T77.1Confident81.9Confident75 Ų7552.3 Ų52.346%0.4628%0.279SS..  trans-98.6-9.1-173.4560000114.8G1014 L1018 F1019 K1020 N1038G1014-T1016 PolarHBondContact O-N 2.7Å; T1016-L1018 VanDerWaalsContact C-N 3.29Å; T1016-L1018 PolarHBondContact O-N 3.09Å; T1016-F1019 CarbonylContact O-C 3.49Å; T1016-F1019 PolarHBondContact O-N 2.93Å; T1016-K1020 PolarHBondContact O-N 2.97Å; T1016-N1038 PolarHBondContact N-OD1 3.36Å
1017N83.2Confident82.3Confident75 Ų7549.9 Ų49.940%0.40127%0.267SS..G310 helixtrans-61.9-37.3-174-74.1-25.5000112.7F1019 K1020 N1038N1017-F1019 PolarHBondContact O-N 3.42Å; N1017-K1020 WeakPolarHBondContact O-CG 3.49Å; N1017-K1020 PolarHBondContact O-N 2.9Å; N1017-K1020 WeakPolarHBondContact OD1-CE 3.22Å; N1017-K1020 PolarHBondContact OD1-NZ 3.3Å; N1017-K1020 VanDerWaalsContact OD1-NZ 3.07Å; N1017-N1038 HydrophobicContact CB-CB 4.19Å; N1017-N1038 WeakPolarHBondContact CB-OD1 3.41Å; N1017-N1038 PolarHBondContact N-OD1 3.29Å
1018L83.9Confident82.9Confident7 Ų744.7 Ų44.74%0.03724%0.244CC..G310 helixtrans-61.4-32.4177.8-169.667.6000112L995 T1016 I1027 A1029 L1037 K1042L995-L1018 HydrophobicContact CD2-CD2 3.85Å; T1016-L1018 VanDerWaalsContact C-N 3.29Å; T1016-L1018 PolarHBondContact O-N 3.09Å; L1018-I1027 HydrophobicContact CD2-CG2 4.28Å; L1018-I1027 HydrophobicContact CG-CG2 4.2Å; L1018-A1029 HydrophobicContact CD1-CB 4.22Å; L1018-A1029 HydrophobicContact CD2-CB 3.96Å; L1018-L1037 HydrophobicContact CD2-CB 4.39Å; L1018-K1042 HydrophobicContact CD1-CG 3.93Å; L1018-K1042 WeakPolarHBondContact O-CE 3.39Å; L1018-K1042 PolarHBondContact O-NZ 3.05Å
1019F83Confident83.2Confident5 Ų543.9 Ų43.92%0.02224%0.24CC..G310 helixtrans-96.59.3-174.1-52.6-86.9000114.2Y997 I1006 L1008 Q1015 T1016 N1017 D1021 I1027 L1037Y997-F1019 HydrophobicContact CD1-CD1 4.11Å; Y997-F1019 AromaticContact CD1-CE1 3.69Å; Y997-F1019 HydrophobicContact CD1-CE1 3.69Å; Y997-F1019 HydrophobicContact CD2-CE1 4.15Å; Y997-F1019 HydrophobicContact CE1-CD1 4.12Å; Y997-F1019 AromaticContact CE1-CE1 3.99Å; Y997-F1019 HydrophobicContact CE1-CE1 3.99Å; Y997-F1019 HydrophobicContact CE2-CE1 4.43Å; Y997-F1019 AromaticContact CG-CE1 3.78Å; Y997-F1019 HydrophobicContact CG-CE1 3.78Å; I1006-F1019 HydrophobicContact CD1-CB 3.57Å; I1006-F1019 HydrophobicContact CD1-CG 4.37Å; I1006-F1019 HydrophobicContact CG1-CB 4.44Å; I1006-F1019 HydrophobicContact CG2-CD1 4.39Å; I1006-F1019 HydrophobicContact CG2-CG 4.34Å; L1008-F1019 HydrophobicContact CD1-CE2 4.23Å; L1008-F1019 HydrophobicContact CD2-CE1 4.42Å; L1008-F1019 HydrophobicContact CD2-CE2 3.75Å; L1008-F1019 HydrophobicContact CD2-CZ 3.7Å; Q1015-F1019 WeakPolarHBondContact O-CD2 3.46Å; Q1015-F1019 WeakPolarHBondContact O-CE2 3.47Å; T1016-F1019 CarbonylContact O-C 3.49Å; T1016-F1019 PolarHBondContact O-N 2.93Å; N1017-F1019 PolarHBondContact O-N 3.42Å; F1019-D1021 PolarHBondContact O-N 3.2Å; F1019-I1027 HydrophobicContact CB-CD1 4.35Å; F1019-I1027 HydrophobicContact CD1-CD1 3.27Å; F1019-I1027 HydrophobicContact CE1-CD1 3.85Å; F1019-I1027 HydrophobicContact CG-CD1 4.15Å; F1019-L1037 HydrophobicContact CE2-CD2 3.86Å; F1019-L1037 HydrophobicContact CZ-CD2 3.94Å
1020K77.2Confident83.6Confident147 Ų14744.3 Ų44.364%0.63924%0.242SC*.  trans-57.7-30.3-178.8-83.1177.7173.8174.60114.5T1016 N1017 T1022T1016-K1020 PolarHBondContact O-N 2.97Å; N1017-K1020 WeakPolarHBondContact O-CG 3.49Å; N1017-K1020 PolarHBondContact O-N 2.9Å; N1017-K1020 WeakPolarHBondContact OD1-CE 3.22Å; N1017-K1020 PolarHBondContact OD1-NZ 3.3Å; N1017-K1020 VanDerWaalsContact OD1-NZ 3.07Å; K1020-T1022 PolarHBondContact O-N 3.29Å; K1020-T1022 VanDerWaalsContact O-N 3.09Å
1021D76.4Confident84.1Confident60 Ų6039.7 Ų39.732%0.32122%0.221SC..  trans-81.287.6177.6-171.6-4.4000109.2F1019 T1023 K1024F1019-D1021 PolarHBondContact O-N 3.2Å; D1021-T1023 PolarHBondContact O-N 3.18Å; D1021-T1023 PolarHBondContact OD1-N 3.25Å; D1021-T1023 PolarHBondContact OD1-OG1 3.09Å; D1021-K1024 PolarHBondContact O-N 3.37Å; D1021-K1024 VanDerWaalsContact OD2-CE 3.3Å; D1021-K1024 WeakPolarHBondContact OD2-CE 3.46Å
1022T67.1Low84.3Confident87 Ų8745 Ų4553%0.53425%0.245SC..THydrogen-bonded Turntrans-69.4-10.8-177.254.40000113.2R999 K1020R999-T1022 PolarHBondContact NH2-O 3.02Å; K1020-T1022 PolarHBondContact O-N 3.29Å; K1020-T1022 VanDerWaalsContact O-N 3.09Å
1023T75.4Confident84.5Confident74 Ų7450.8 Ų50.845%0.45428%0.276SS..THydrogen-bonded Turntrans-71.6-36.3175.668.80000110.5N826 D1021 L1025N826-T1023 PolarHBondContact ND2-O 3.2Å; N826-T1023 VanDerWaalsContact ND2-O 3.07Å; N826-T1023 PolarHBondContact OD1-O 3.38Å; D1021-T1023 PolarHBondContact O-N 3.18Å; D1021-T1023 PolarHBondContact OD1-N 3.25Å; D1021-T1023 PolarHBondContact OD1-OG1 3.09Å; T1023-L1025 PolarHBondContact O-N 3.06Å
1024K84.6Confident84.9Confident36 Ų3647.1 Ų47.116%0.15726%0.262CS..  trans-72.1121.8-173.8-67.3-167.8176.2-150.30113T823 N826 R999 D1021T823-K1024 PolarHBondContact OG1-NZ 2.58Å; N826-K1024 WeakPolarHBondContact OD1-CA 3.3Å; R999-K1024 PolarHBondContact NH2-O 2.98Å; D1021-K1024 PolarHBondContact O-N 3.37Å; D1021-K1024 VanDerWaalsContact OD2-CE 3.3Å; D1021-K1024 WeakPolarHBondContact OD2-CE 3.46Å
1025L89.9Confident85.6Confident20 Ų2045.2 Ų45.211%0.10524%0.237CC..SBendtrans-75.7-28.6170.6-66.4-170.8000113.2N826 S998 R999 E1002 T1023N826-L1025 VanDerWaalsContact O-CD1 3.28Å; N826-L1025 WeakPolarHBondContact O-CD1 3.44Å; N826-L1025 WeakPolarHBondContact OD1-CG 3.32Å; N826-L1025 PolarHBondContact OD1-N 3.47Å; S998-L1025 CarbonylContact C-O 3.59Å; S998-L1025 WeakPolarHBondContact CA-O 3.35Å; R999-L1025 PolarHBondContact N-O 3.36Å; E1002-L1025 HydrophobicContact CB-CD2 4.46Å; E1002-L1025 HydrophobicContact CG-CD2 3.8Å; E1002-L1025 HydrophobicContact CG-CG 4.46Å; T1023-L1025 PolarHBondContact O-N 3.06Å
1026T93.2Very high86.2Confident1 Ų147.2 Ų47.21%0.00625%0.247CC..EExtended strand (participates in β ladder)trans-123.6134.4178.8-60.60000111.1L821 T823 I827 S828 F829 Y997 L1028L821-T1026 HydrophobicContact CD2-CG2 3.98Å; T823-T1026 HydrophobicContact CG2-CG2 4.24Å; I827-T1026 PolarHBondContact O-OG1 2.79Å; S828-T1026 WeakPolarHBondContact CA-OG1 3.32Å; F829-T1026 HydrophobicContact CB-CG2 3.8Å; F829-T1026 PolarHBondContact N-OG1 2.79Å; Y997-T1026 CarbonylContact O-C 3.07Å; Y997-T1026 WeakPolarHBondContact O-CA 3.33Å; T1026-L1028 HydrophobicContact CG2-CD2 4.18Å; T1026-L1028 HydrophobicContact CG2-CG 4.36Å
1027I92.5Very high86.7Confident12 Ų1243.6 Ų43.66%0.06223%0.225CC..EExtended strand (participates in β ladder)trans-122.2125.8176.9-63.5165.1000108.4Y997 L1018 F1019Y997-I1027 HydrophobicContact CD1-CD1 4.16Å; Y997-I1027 PolarHBondContact N-O 2.76Å; Y997-I1027 PolarHBondContact O-N 2.75Å; L1018-I1027 HydrophobicContact CD2-CG2 4.28Å; L1018-I1027 HydrophobicContact CG-CG2 4.2Å; F1019-I1027 HydrophobicContact CB-CD1 4.35Å; F1019-I1027 HydrophobicContact CD1-CD1 3.27Å; F1019-I1027 HydrophobicContact CE1-CD1 3.85Å; F1019-I1027 HydrophobicContact CG-CD1 4.15Å
1028L94.2Very high87Confident2 Ų242.1 Ų42.11%0.0122%0.217CC..EExtended strand (participates in β ladder)trans-114.2127.9174.3-56175.1000108.5T823 L895 V996 T1026 K1042 A1043 I1046T823-L1028 HydrophobicContact CG2-CB 4.37Å; T823-L1028 HydrophobicContact CG2-CD1 3.58Å; T823-L1028 HydrophobicContact CG2-CG 3.62Å; L895-L1028 HydrophobicContact CD2-CB 4.4Å; L895-L1028 HydrophobicContact CD2-CD1 4.12Å; L895-L1028 HydrophobicContact CD2-CD2 4.41Å; V996-L1028 HydrophobicContact CB-CD2 4.09Å; V996-L1028 HydrophobicContact CG1-CD2 3.72Å; V996-L1028 HydrophobicContact CG2-CD2 3.63Å; T1026-L1028 HydrophobicContact CG2-CD2 4.18Å; T1026-L1028 HydrophobicContact CG2-CG 4.36Å; L1028-K1042 WeakPolarHBondContact O-CA 3.37Å; L1028-A1043 HydrophobicContact CB-CB 3.81Å; L1028-A1043 PolarHBondContact O-N 3.12Å; L1028-I1046 HydrophobicContact CD1-CB 3.75Å; L1028-I1046 HydrophobicContact CD1-CG2 3.89Å; L1028-I1046 HydrophobicContact CD2-CB 4.14Å; L1028-I1046 HydrophobicContact CD2-CD1 4.41Å; L1028-I1046 HydrophobicContact CD2-CG2 4.09Å
1029A93.7Very high87.3Confident0 Ų047 Ų470%024%0.243CC..EExtended strand (participates in β ladder)trans-144.1147.4177.700000111.7L995 L1018 M1040 K1041L995-A1029 HydrophobicContact CB-CB 4.41Å; L995-A1029 PolarHBondContact N-O 2.8Å; L995-A1029 PolarHBondContact O-N 3.19Å; L1018-A1029 HydrophobicContact CD1-CB 4.22Å; L1018-A1029 HydrophobicContact CD2-CB 3.96Å; A1029-M1040 HydrophobicContact CB-CB 3.98Å; A1029-M1040 HydrophobicContact CB-CE 4.08Å; A1029-M1040 HydrophobicContact CB-SD 4.25Å; A1029-K1041 CarbonylContact C-O 3.44Å; A1029-K1041 VanDerWaalsContact CA-O 3.22Å; A1029-K1041 WeakPolarHBondContact CA-O 3.38Å
1030F93.4Very high87.7Confident9 Ų947.4 Ų47.44%0.03925%0.245CC..EExtended strand (participates in β ladder)trans-150.4155.7176.978.2-77.6000110.9L895 K903 I993 K1041 A1043L895-F1030 HydrophobicContact CD1-CB 4.07Å; L895-F1030 HydrophobicContact CD1-CD1 4.45Å; L895-F1030 HydrophobicContact CD1-CG 4.49Å; K903-F1030 HydrophobicContact CB-CD1 4.21Å; K903-F1030 HydrophobicContact CB-CD2 4.22Å; K903-F1030 HydrophobicContact CB-CE1 3.59Å; K903-F1030 HydrophobicContact CB-CE2 3.62Å; K903-F1030 HydrophobicContact CB-CZ 3.29Å; K903-F1030 HydrophobicContact CD-CE2 4.33Å; K903-F1030 HydrophobicContact CD-CZ 3.75Å; K903-F1030 HydrophobicContact CG-CE1 3.73Å; K903-F1030 HydrophobicContact CG-CE2 4.13Å; K903-F1030 HydrophobicContact CG-CZ 3.38Å; I993-F1030 CarbonylContact O-C 3.56Å; I993-F1030 WeakPolarHBondContact O-CA 3.35Å; I993-F1030 WeakPolarHBondContact O-CB 3.48Å; F1030-K1041 HydrophobicContact CE1-CB 4.37Å; F1030-K1041 HydrophobicContact CZ-CB 4.44Å; F1030-K1041 PolarHBondContact N-O 2.79Å; F1030-K1041 WeakPolarHBondContact O-CB 3.34Å; F1030-K1041 PolarHBondContact O-N 2.89Å; F1030-A1043 HydrophobicContact CD1-CB 4.03Å; F1030-A1043 HydrophobicContact CE1-CB 4.35Å
1031N93.3Very high88.3Confident17 Ų1746 Ų469%0.09124%0.239CC..EExtended strand (participates in β ladder)trans-144.5154.3169-97.333.3000110.4W930 I993 D1033 T1035 N1039 M1040 K1041W930-N1031 VanDerWaalsContact CZ2-O 3.29Å; W930-N1031 WeakPolarHBondContact CZ2-O 2.86Å; W930-N1031 PolarHBondContact NE1-O 2.78Å; I993-N1031 PolarHBondContact O-N 3.32Å; N1031-D1033 WeakPolarHBondContact CB-O 3.11Å; N1031-T1035 WeakPolarHBondContact ND2-CB 3.44Å; N1031-T1035 WeakPolarHBondContact ND2-CG2 3.4Å; N1031-T1035 PolarHBondContact ND2-OG1 3.41Å; N1031-N1039 PolarHBondContact ND2-O 2.03Å; N1031-M1040 WeakPolarHBondContact OD1-CA 3.43Å; N1031-K1041 WeakPolarHBondContact OD1-CG 3.46Å; N1031-K1041 PolarHBondContact OD1-N 3.25Å
1032E89Confident89Confident118 Ų11847.1 Ų47.155%0.55124%0.241SC*.EExtended strand (participates in β ladder)trans-66.2-43.3175.4-73.9163-14200111.3P929 W930P929-E1032 HydrophobicContact CG-CG 4.07Å; W930-E1032 PolarHBondContact NE1-O 2.66Å
1033D90.5Very high90.1Very high121 Ų12143.2 Ų43.265%0.64722%0.218SC*.EExtended strand (participates in β ladder)trans-106.5158.1177.5-61.3-52.6000113N1031 T1035N1031-D1033 WeakPolarHBondContact CB-O 3.11Å; D1033-T1035 PolarHBondContact O-N 3.27Å; D1033-T1035 VanDerWaalsContact O-N 3.08Å; D1033-T1035 PolarHBondContact O-OG1 3.1Å
1034L90.6Very high90.9Very high48 Ų4840.7 Ų40.725%0.25120%0.201SC..EExtended strand (participates in β ladder)trans-55.9115.6172.8-88.2172.7000110.5Y938 K970 L991 I993Y938-L1034 HydrophobicContact CD1-CD1 4.05Å; Y938-L1034 HydrophobicContact CD1-CD2 4.33Å; Y938-L1034 HydrophobicContact CD1-CG 4.4Å; Y938-L1034 HydrophobicContact CE1-CD1 3.3Å; Y938-L1034 HydrophobicContact CE1-CD2 4.11Å; Y938-L1034 HydrophobicContact CE1-CG 3.7Å; Y938-L1034 HydrophobicContact CE2-CG 4.42Å; K970-L1034 HydrophobicContact CB-CD1 4.14Å; K970-L1034 HydrophobicContact CB-CD2 4.22Å; L991-L1034 HydrophobicContact CB-CB 4.06Å; L991-L1034 HydrophobicContact CB-CD2 3.79Å; L991-L1034 HydrophobicContact CB-CG 4.41Å; L991-L1034 HydrophobicContact CD1-CB 4.3Å; I993-L1034 HydrophobicContact CG2-CD2 4.1Å; I993-L1034 HydrophobicContact CG2-CG 4.19Å
1035T92.1Very high91.2Very high25 Ų2539 Ų3915%0.15319%0.193CC..EExtended strand (participates in β ladder)trans-133.4150.5-171.9-54.90000111.1S992 N1031 D1033 N1039S992-T1035 PolarHBondContact N-O 3.34Å; S992-T1035 PolarHBondContact O-N 2.84Å; N1031-T1035 WeakPolarHBondContact ND2-CB 3.44Å; N1031-T1035 WeakPolarHBondContact ND2-CG2 3.4Å; N1031-T1035 PolarHBondContact ND2-OG1 3.41Å; D1033-T1035 PolarHBondContact O-N 3.27Å; D1033-T1035 VanDerWaalsContact O-N 3.08Å; D1033-T1035 PolarHBondContact O-OG1 3.1Å; T1035-N1039 HydrophobicContact CG2-CB 3.43Å; T1035-N1039 VanDerWaalsContact CG2-CB 3.43Å
1036E89.4Confident91.3Very high52 Ų5238 Ų3824%0.24319%0.188CC..  trans-64.7148.3169.9-65.8-168.617000111K989 L991 N1038 N1039 M1040K989-E1036 WeakPolarHBondContact CD-OE1 3.35Å; K989-E1036 IonicContact NZ-OE1 2.76Å; K989-E1036 PolarHBondContact NZ-OE1 3.27Å; L991-E1036 HydrophobicContact CD2-CB 4.39Å; L991-E1036 HydrophobicContact CD2-CG 3.58Å; E1036-N1038 PolarHBondContact O-N 2.91Å; E1036-N1038 VanDerWaalsContact O-N 3.09Å; E1036-N1039 PolarHBondContact O-N 2.99Å; E1036-M1040 PolarHBondContact O-N 3.27Å
1037L89.1Confident91.1Very high0 Ų038 Ų380%019%0.188CC..G310 helixtrans-56.8-35.2-174.3-82.266.5000112.5S992 L995 M1012 Q1015 L1018 F1019 N1039 M1040S992-L1037 VanDerWaalsContact OG-CD1 3.31Å; S992-L1037 WeakPolarHBondContact OG-CD1 3.38Å; L995-L1037 HydrophobicContact CD2-CD2 4.19Å; L995-L1037 HydrophobicContact CD2-CG 4.37Å; M1012-L1037 HydrophobicContact CB-CD2 4.39Å; M1012-L1037 HydrophobicContact CE-CD1 4.02Å; M1012-L1037 HydrophobicContact CG-CD1 4.02Å; M1012-L1037 HydrophobicContact CG-CD2 4.27Å; M1012-L1037 HydrophobicContact SD-CD1 3.96Å; M1012-L1037 HydrophobicContact SD-CD2 3.72Å; Q1015-L1037 HydrophobicContact CB-CB 4.04Å; Q1015-L1037 VanDerWaalsContact OE1-CB 3.24Å; Q1015-L1037 VanDerWaalsContact OE1-CD1 3.26Å; L1018-L1037 HydrophobicContact CD2-CB 4.39Å; F1019-L1037 HydrophobicContact CE2-CD2 3.86Å; F1019-L1037 HydrophobicContact CZ-CD2 3.94Å; L1037-N1039 PolarHBondContact O-N 3.37Å; L1037-M1040 HydrophobicContact CG-SD 4.43Å; L1037-M1040 PolarHBondContact O-N 3.07Å
1038N87.8Confident90.9Very high44 Ų4437.5 Ų37.524%0.23519%0.186CC..G310 helixtrans-60.8-25.3178.8-75.1-18.3000113.8Q1015 T1016 N1017 E1036Q1015-N1038 VanDerWaalsContact CA-OD1 3.23Å; Q1015-N1038 WeakPolarHBondContact CA-OD1 3.31Å; T1016-N1038 PolarHBondContact N-OD1 3.36Å; N1017-N1038 HydrophobicContact CB-CB 4.19Å; N1017-N1038 WeakPolarHBondContact CB-OD1 3.41Å; N1017-N1038 PolarHBondContact N-OD1 3.29Å; E1036-N1038 PolarHBondContact O-N 2.91Å; E1036-N1038 VanDerWaalsContact O-N 3.09Å
1039N90.4Very high90.2Very high110 Ų11039 Ų3959%0.58819%0.191SC*.G310 helixtrans-108.45.2-174.1-61.3-19000112.2N1031 T1035 E1036 L1037N1031-N1039 PolarHBondContact ND2-O 2.03Å; T1035-N1039 HydrophobicContact CG2-CB 3.43Å; T1035-N1039 VanDerWaalsContact CG2-CB 3.43Å; E1036-N1039 PolarHBondContact O-N 2.99Å; L1037-N1039 PolarHBondContact O-N 3.37Å
1040M92.2Very high89.3Confident12 Ų1239 Ų396%0.05919%0.191CC..PPolyproline II helixtrans-73.9143.7177-66.4-175.180.200111.9S992 L995 A1029 N1031 E1036 L1037S992-M1040 VanDerWaalsContact CB-SD 3.55Å; L995-M1040 HydrophobicContact CB-CE 4.28Å; L995-M1040 HydrophobicContact CB-SD 4.49Å; A1029-M1040 HydrophobicContact CB-CB 3.98Å; A1029-M1040 HydrophobicContact CB-CE 4.08Å; A1029-M1040 HydrophobicContact CB-SD 4.25Å; N1031-M1040 WeakPolarHBondContact OD1-CA 3.43Å; E1036-M1040 PolarHBondContact O-N 3.27Å; L1037-M1040 HydrophobicContact CG-SD 4.43Å; L1037-M1040 PolarHBondContact O-N 3.07Å
1041K90.5Very high87.8Confident119 Ų11940.6 Ų40.652%0.51720%0.2SC..EExtended strand (participates in β ladder)trans-76.7135.6173.6-62.2172.4-175.5173.60109.7A1029 F1030 N1031A1029-K1041 CarbonylContact C-O 3.44Å; A1029-K1041 VanDerWaalsContact CA-O 3.22Å; A1029-K1041 WeakPolarHBondContact CA-O 3.38Å; F1030-K1041 HydrophobicContact CE1-CB 4.37Å; F1030-K1041 HydrophobicContact CZ-CB 4.44Å; F1030-K1041 PolarHBondContact N-O 2.79Å; F1030-K1041 WeakPolarHBondContact O-CB 3.34Å; F1030-K1041 PolarHBondContact O-N 2.89Å; N1031-K1041 WeakPolarHBondContact OD1-CG 3.46Å; N1031-K1041 PolarHBondContact OD1-N 3.25Å
1042K89.8Confident87.5Confident82 Ų8241.8 Ų41.836%0.35721%0.206SC..EExtended strand (participates in β ladder)trans-77.9132.1176.4-66.6-175.6177.6-173.10110.5L1018 L1028L1018-K1042 HydrophobicContact CD1-CG 3.93Å; L1018-K1042 WeakPolarHBondContact O-CE 3.39Å; L1018-K1042 PolarHBondContact O-NZ 3.05Å; L1028-K1042 WeakPolarHBondContact O-CA 3.37Å
1043A91.8Very high87.4Confident5 Ų537.8 Ų37.84%0.04119%0.187CC..EExtended strand (participates in β ladder)trans-92.6157.616400000110.1L895 L1028 F1030L895-A1043 HydrophobicContact CB-CB 4.33Å; L895-A1043 HydrophobicContact CD1-CB 4.27Å; L895-A1043 HydrophobicContact CD2-CB 4.27Å; L1028-A1043 HydrophobicContact CB-CB 3.81Å; L1028-A1043 PolarHBondContact O-N 3.12Å; F1030-A1043 HydrophobicContact CD1-CB 4.03Å; F1030-A1043 HydrophobicContact CE1-CB 4.35Å
1044Q90.9Very high87.3Confident22 Ų2233.2 Ų33.210%0.10316%0.162CC..  trans-101.8-40.6-176.5-177.860.629.300112.2D822 T823 L851 F896 R898D822-Q1044 PolarHBondContact OD1-NE2 2.98Å; D822-Q1044 WeakPolarHBondContact OD2-CG 3.08Å; T823-Q1044 WeakPolarHBondContact CB-O 3.37Å; T823-Q1044 WeakPolarHBondContact CG2-O 3.3Å; T823-Q1044 PolarHBondContact N-O 2.74Å; T823-Q1044 PolarHBondContact OG1-NE2 3.21Å; T823-Q1044 PolarHBondContact OG1-O 2.94Å; L851-Q1044 HydrophobicContact CD1-CB 3.8Å; L851-Q1044 HydrophobicContact CD1-CG 3.62Å; F896-Q1044 PolarHBondContact O-N 2.95Å; R898-Q1044 HydrophobicContact CB-CB 4.43Å; R898-Q1044 HydrophobicContact CG-CB 3.96Å; R898-Q1044 HydrophobicContact CG-CG 4.29Å
1045Q91.3Very high87.1Confident0 Ų032.3 Ų32.30%016%0.157CC..EExtended strand (participates in β ladder)trans-135.1141.6-173.7-170.7-173.184.600110.8I820 L821 D822 P845 L851 C852 L895 F896I820-Q1045 HydrophobicContact CD1-CG 4.32Å; I820-Q1045 HydrophobicContact CG1-CG 4.01Å; L821-Q1045 WeakPolarHBondContact O-CA 3.03Å; D822-Q1045 HydrophobicContact CB-CG 4.31Å; P845-Q1045 PolarHBondContact O-NE2 3.29Å; P845-Q1045 PolarHBondContact O-OE1 3.49Å; L851-Q1045 HydrophobicContact CD1-CB 4.25Å; L851-Q1045 HydrophobicContact CD2-CB 3.91Å; L851-Q1045 HydrophobicContact CD2-CG 4.37Å; C852-Q1045 PolarHBondContact O-NE2 3.49Å; C852-Q1045 PolarHBondContact SG-NE2 2.87Å; L895-Q1045 WeakPolarHBondContact CA-O 3.25Å; F896-Q1045 HydrophobicContact CB-CB 4.4Å; F896-Q1045 PolarHBondContact N-O 3.17Å; F896-Q1045 PolarHBondContact O-N 3.08Å
1046I92.8Very high86.8Confident0 Ų032.8 Ų32.80%016%0.157CC..EExtended strand (participates in β ladder)trans-114.7134.5169.2-174.2165.7000109.4F819 I820 L821 F829 I893 E894 L895 V996 L1028 I1048F819-I1046 HydrophobicContact CE1-CG2 4.25Å; I820-I1046 CarbonylContact C-O 3.24Å; I820-I1046 WeakPolarHBondContact CA-O 3.48Å; I820-I1046 WeakPolarHBondContact CG1-O 3.46Å; L821-I1046 HydrophobicContact CB-CG2 4.05Å; L821-I1046 PolarHBondContact N-O 3.18Å; L821-I1046 PolarHBondContact O-N 3.49Å; F829-I1046 HydrophobicContact CD2-CG2 4.03Å; F829-I1046 HydrophobicContact CE2-CD1 4.1Å; F829-I1046 HydrophobicContact CE2-CG2 3.86Å; I893-I1046 HydrophobicContact CG2-CD1 3.97Å; I893-I1046 HydrophobicContact CG2-CG1 4.11Å; E894-I1046 WeakPolarHBondContact O-CA 3.08Å; L895-I1046 HydrophobicContact CD2-CB 3.7Å; L895-I1046 HydrophobicContact CD2-CD1 4.1Å; L895-I1046 HydrophobicContact CD2-CG1 3.86Å; V996-I1046 HydrophobicContact CG2-CD1 3.9Å; L1028-I1046 HydrophobicContact CD1-CB 3.75Å; L1028-I1046 HydrophobicContact CD1-CG2 3.89Å; L1028-I1046 HydrophobicContact CD2-CB 4.14Å; L1028-I1046 HydrophobicContact CD2-CD1 4.41Å; L1028-I1046 HydrophobicContact CD2-CG2 4.09Å; I1046-I1048 HydrophobicContact CG1-CG1 4.36Å
1047T88.1Confident86.6Confident0 Ų031.5 Ų31.50%015%0.151CC..EExtended strand (participates in β ladder)trans-125.6134.9175.9-49.70000109.1L817 F819 I820 P845 I893 E894 F896 W1049L817-T1047 HydrophobicContact CD1-CG2 3.26Å; F819-T1047 CarbonylContact O-C 3.58Å; F819-T1047 WeakPolarHBondContact O-CA 3.19Å; I820-T1047 HydrophobicContact CB-CG2 4.43Å; I820-T1047 HydrophobicContact CD1-CG2 4.1Å; I820-T1047 HydrophobicContact CG1-CG2 4.08Å; I820-T1047 WeakPolarHBondContact CG1-OG1 3.23Å; P845-T1047 HydrophobicContact CG-CG2 4.26Å; I893-T1047 CarbonylContact C-O 3.47Å; I893-T1047 WeakPolarHBondContact CA-O 2.99Å; E894-T1047 PolarHBondContact N-O 2.76Å; E894-T1047 PolarHBondContact O-N 3.04Å; F896-T1047 WeakPolarHBondContact CE2-OG1 3.14Å; T1047-W1049 HydrophobicContact CG2-CD2 4.11Å; T1047-W1049 HydrophobicContact CG2-CG 4.46Å; T1047-W1049 HydrophobicContact CG2-CH2 4.5Å; T1047-W1049 HydrophobicContact CG2-CZ2 3.64Å; T1047-W1049 VanDerWaalsContact CG2-NE1 3.3Å
1048I87.6Confident86.4Confident2 Ų233.7 Ų33.71%0.0116%0.162CC..EExtended strand (participates in β ladder)trans-126.3126.4179-55.5175.5000107.1L818 F819 F829 W833 I891 K892 I893 F966 I1046L818-I1048 WeakPolarHBondContact CA-O 3.47Å; L818-I1048 HydrophobicContact CB-CG2 4.34Å; L818-I1048 WeakPolarHBondContact CB-O 3.04Å; L818-I1048 HydrophobicContact CD1-CG2 4.46Å; L818-I1048 PolarHBondContact N-O 3.02Å; F819-I1048 HydrophobicContact CB-CB 4.01Å; F819-I1048 HydrophobicContact CB-CD1 4.23Å; F819-I1048 HydrophobicContact CB-CG1 4.37Å; F819-I1048 HydrophobicContact CD1-CD1 4.16Å; F819-I1048 HydrophobicContact CG-CD1 4.43Å; F819-I1048 PolarHBondContact N-O 2.86Å; F819-I1048 PolarHBondContact O-N 2.81Å; F829-I1048 HydrophobicContact CE2-CD1 4.36Å; F829-I1048 HydrophobicContact CZ-CD1 4.02Å; W833-I1048 HydrophobicContact CE3-CD1 4.38Å; W833-I1048 HydrophobicContact CH2-CD1 4.23Å; W833-I1048 HydrophobicContact CZ3-CD1 3.55Å; I891-I1048 HydrophobicContact CG2-CG2 3.37Å; K892-I1048 CarbonylContact O-C 3.59Å; K892-I1048 WeakPolarHBondContact O-CA 3.38Å; I893-I1048 HydrophobicContact CG1-CG1 4.22Å; I893-I1048 HydrophobicContact CG1-CG2 4.38Å; I893-I1048 HydrophobicContact CG2-CG1 4.38Å; F966-I1048 HydrophobicContact CE2-CD1 4.3Å; I1046-I1048 HydrophobicContact CG1-CG1 4.36Å
1049W80.8Confident86.3Confident34 Ų3432.9 Ų32.913%0.12916%0.156CC..EExtended strand (participates in β ladder)trans-121.1152179.8-43.984.9000110.3N815 K816 L817 P845 I891 K892 E894 T1047N815-W1049 HydrophobicContact CB-CB 3.23Å; N815-W1049 HydrophobicContact CB-CG 4.11Å; K816-W1049 CarbonylContact O-C 3.55Å; K816-W1049 WeakPolarHBondContact O-CA 3.42Å; L817-W1049 VanDerWaalsContact CA-CE3 3.49Å; L817-W1049 HydrophobicContact CB-CE3 3.7Å; L817-W1049 HydrophobicContact CB-CZ3 3.68Å; L817-W1049 HydrophobicContact CD1-CD2 3.88Å; L817-W1049 HydrophobicContact CD1-CE3 3.74Å; L817-W1049 HydrophobicContact CD1-CH2 4.08Å; L817-W1049 HydrophobicContact CD1-CZ2 4.23Å; L817-W1049 HydrophobicContact CD1-CZ3 3.84Å; L817-W1049 HydrophobicContact CG-CE3 4.32Å; L817-W1049 HydrophobicContact CG-CZ3 4.27Å; P845-W1049 HydrophobicContact CG-CH2 3.8Å; P845-W1049 HydrophobicContact CG-CZ2 3.57Å; I891-W1049 CarbonylContact C-O 3.58Å; I891-W1049 VanDerWaalsContact CA-O 3.24Å; I891-W1049 WeakPolarHBondContact CA-O 3.45Å; K892-W1049 HydrophobicContact CB-CB 4.35Å; K892-W1049 PolarHBondContact N-O 2.95Å; K892-W1049 PolarHBondContact O-N 3.36Å; E894-W1049 PolarHBondContact OE2-NE1 3.42Å; T1047-W1049 HydrophobicContact CG2-CD2 4.11Å; T1047-W1049 HydrophobicContact CG2-CG 4.46Å; T1047-W1049 HydrophobicContact CG2-CH2 4.5Å; T1047-W1049 HydrophobicContact CG2-CZ2 3.64Å; T1047-W1049 VanDerWaalsContact CG2-NE1 3.3Å
1050S74.7Confident86Confident0 Ų026.5 Ų26.50%012%0.12CC..EExtended strand (participates in β ladder)trans-113141.6169.349.30000111.4N815 K816 L818 F888 N890N815-S1050 CarbonylContact C-O 3.51Å; N815-S1050 WeakPolarHBondContact CA-O 3.43Å; N815-S1050 WeakPolarHBondContact CB-O 3.37Å; K816-S1050 WeakPolarHBondContact CB-OG 3.32Å; K816-S1050 PolarHBondContact N-O 3.36Å; K816-S1050 PolarHBondContact O-N 3.46Å; K816-S1050 PolarHBondContact O-OG 2.99Å; L818-S1050 WeakPolarHBondContact CD2-OG 3.49Å; L818-S1050 WeakPolarHBondContact CG-OG 3.43Å; F888-S1050 VanDerWaalsContact CD1-OG 3.26Å; F888-S1050 WeakPolarHBondContact CD1-OG 3.46Å; F888-S1050 WeakPolarHBondContact CE1-OG 3.41Å; N890-S1050 CarbonylContact O-C 3.37Å; N890-S1050 VanDerWaalsContact O-CA 3.32Å; N890-S1050 WeakPolarHBondContact O-CA 3.49Å
1051N61Low85.4Confident42 Ų4227.8 Ų27.823%0.22513%0.126CC..  trans-69.70166.985.2-28.9000112.9N815 Q889 N890N815-N1051 WeakPolarHBondContact OD1-CB 3.41Å; Q889-N1051 WeakPolarHBondContact CA-OD1 2.97Å; Q889-N1051 VanDerWaalsContact CB-OD1 3.22Å; Q889-N1051 WeakPolarHBondContact CB-OD1 3.36Å; Q889-N1051 PolarHBondContact N-OD1 2.98Å; Q889-N1051 PolarHBondContact OE1-ND2 3.33Å; N890-N1051 HydrophobicContact CB-CB 4.26Å; N890-N1051 PolarHBondContact N-OD1 2.66Å; N890-N1051 PolarHBondContact ND2-ND2 3.27Å; N890-N1051 VanDerWaalsContact ND2-ND2 3.18Å; N890-N1051 PolarHBondContact O-N 3.08Å

Retrieved 1,051 of 1,051 residues in 1438.4 ms (Link to these results)

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