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Isoform 2 of Phosphatidate phosphatase LPIN2 AlphaSync

Canonical isoform description: Acts as a magnesium-dependent phosphatidate phosphatase enzyme which catalyzes the conversion of phosphatidic acid to diacylglycerol during triglyceride, phosphatidylcholine and phosphatidylethanolamine biosynthesis in the endoplasmic reticulum membrane1. Plays important roles in controlling the metabolism of fatty acids at different levels. Also acts as a nuclear transcriptional coactivator for PPARGC1A to modulate lipid metabolism.

AlphaFold DB , UniProt , Accession Q99PI5-2 (canonical: Q99PI5), Species MOUSE (Mus musculus, Mouse), Gene Lpin2, Length 459 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
1M63.4Low70.5Confident225 Ų225115.1 Ų115.1100%1.10863%0.633SS**  039.50-76.414375.400112.5
2N72.7Confident71Confident132 Ų132116.3 Ų116.371%0.70664%0.637SS**  trans-96.2-9.5-169.1-66.6-20.8000115.9Q6N2-Q6 PolarHBondContact O-N 3.32Å
3Y68.7Low71.4Confident187 Ų187113.5 Ų113.573%0.73363%0.625SS**Hα-helixtrans-71.4-33.5-177.3-94-82.5000113.6L7Y3-L7 WeakPolarHBondContact O-CG 3.43Å; Y3-L7 PolarHBondContact O-N 3.3Å
4V69.4Low71.9Confident113 Ų113110 Ų11069%0.68561%0.609SS**Hα-helixtrans-71.1-36.3-178.9-1770000110.9L7 A8V4-L7 PolarHBondContact O-N 3.09Å; V4-A8 WeakPolarHBondContact O-CB 3.29Å; V4-A8 PolarHBondContact O-N 3.21Å
5G67.5Low72.6Confident50 Ų50107.1 Ų107.152%0.51560%0.595SS.*Hα-helixtrans-67.2-38.1176.600000113.6A8 G9G5-A8 PolarHBondContact O-N 3.25Å; G5-G9 PolarHBondContact O-N 2.75Å
6Q68.9Low73.1Confident131 Ų131109.2 Ų109.261%0.61260%0.596SS**Hα-helixtrans-67.1-41175.7-71.7178.7-5.400112.1N2 G9 Q10N2-Q6 PolarHBondContact O-N 3.32Å; Q6-G9 PolarHBondContact O-N 3.2Å; Q6-Q10 WeakPolarHBondContact O-CB 3.3Å; Q6-Q10 PolarHBondContact O-N 3.33Å
7L70.5Confident73.4Confident106 Ų106109.6 Ų109.656%0.55559%0.593SS**Hα-helixtrans-66.4-41.3175.5-68.8171.9000111.7Y3 V4 Q10 V11Y3-L7 WeakPolarHBondContact O-CG 3.43Å; Y3-L7 PolarHBondContact O-N 3.3Å; V4-L7 PolarHBondContact O-N 3.09Å; L7-Q10 PolarHBondContact O-N 2.96Å; L7-V11 VanDerWaalsContact O-CG2 3.3Å; L7-V11 WeakPolarHBondContact O-CG2 3.38Å; L7-V11 PolarHBondContact O-N 3.26Å
8A71.1Confident73.5Confident59 Ų59109.3 Ų109.349%0.48859%0.59SS.*Hα-helixtrans-63.4-42.9176.600000111.9V4 G5 V11 L12V4-A8 WeakPolarHBondContact O-CB 3.29Å; V4-A8 PolarHBondContact O-N 3.21Å; G5-A8 PolarHBondContact O-N 3.25Å; A8-V11 PolarHBondContact O-N 3.36Å; A8-L12 WeakPolarHBondContact O-CB 3.45Å; A8-L12 PolarHBondContact O-N 3.36Å
9G71.7Confident73.8Confident36 Ų36112.3 Ų112.337%0.37159%0.593SS.*Hα-helixtrans-61-45175.200000112.4G5 Q6 L12 V13G5-G9 PolarHBondContact O-N 2.75Å; Q6-G9 PolarHBondContact O-N 3.2Å; G9-L12 PolarHBondContact O-N 3.18Å; G9-V13 VanDerWaalsContact O-CG2 3.24Å; G9-V13 WeakPolarHBondContact O-CG2 3.26Å; G9-V13 PolarHBondContact O-N 3.49Å
10Q74.3Confident74Confident132 Ų132114.7 Ų114.762%0.61760%0.599SS**Hα-helixtrans-65.1-44179.4-171.2168.54.700112.3Q6 L7 L12 V13 T14Q6-Q10 WeakPolarHBondContact O-CB 3.3Å; Q6-Q10 PolarHBondContact O-N 3.33Å; L7-Q10 PolarHBondContact O-N 2.96Å; Q10-L12 VanDerWaalsContact C-N 3.34Å; Q10-L12 PolarHBondContact O-N 3.26Å; Q10-V13 PolarHBondContact O-N 3.24Å; Q10-T14 PolarHBondContact O-N 3.27Å; Q10-T14 PolarHBondContact O-OG1 3.12Å
11V77.3Confident74.1Confident95 Ų95110.2 Ų110.258%0.57658%0.581SS**Hα-helixtrans-63.3-42.2177.4173.70000110.9L7 A8 T14 V15L7-V11 VanDerWaalsContact O-CG2 3.3Å; L7-V11 WeakPolarHBondContact O-CG2 3.38Å; L7-V11 PolarHBondContact O-N 3.26Å; A8-V11 PolarHBondContact O-N 3.36Å; V11-T14 PolarHBondContact O-N 3.43Å; V11-V15 HydrophobicContact CG1-CG2 4.41Å; V11-V15 WeakPolarHBondContact O-CG2 3.44Å; V11-V15 PolarHBondContact O-N 3.28Å
12L76.8Confident74.9Confident129 Ų129101.4 Ų101.468%0.67554%0.537SS*.Hα-helixtrans-64.4-41.3178.9-172.765.7000112A8 G9 Q10 V15 K16A8-L12 WeakPolarHBondContact O-CB 3.45Å; A8-L12 PolarHBondContact O-N 3.36Å; G9-L12 PolarHBondContact O-N 3.18Å; Q10-L12 VanDerWaalsContact C-N 3.34Å; Q10-L12 PolarHBondContact O-N 3.26Å; L12-V15 PolarHBondContact O-N 3.22Å; L12-K16 WeakPolarHBondContact O-CB 3.22Å; L12-K16 PolarHBondContact O-N 3.24Å
13V75.7Confident75.4Confident80 Ų8095.1 Ų95.149%0.48550%0.504SS..Hα-helixtrans-61.9-46.9175.2171.50000110.4G9 Q10 V15 K16 E17G9-V13 VanDerWaalsContact O-CG2 3.24Å; G9-V13 WeakPolarHBondContact O-CG2 3.26Å; G9-V13 PolarHBondContact O-N 3.49Å; Q10-V13 PolarHBondContact O-N 3.24Å; V13-V15 PolarHBondContact O-N 3.19Å; V13-K16 WeakPolarHBondContact O-CB 3.47Å; V13-K16 PolarHBondContact O-N 3.42Å; V13-E17 WeakPolarHBondContact CG1-OE1 3.43Å; V13-E17 WeakPolarHBondContact O-CG 3.44Å; V13-E17 PolarHBondContact O-N 2.84Å
14T78.6Confident76.1Confident65 Ų6593.6 Ų93.640%0.39950%0.504SS..Hα-helixtrans-62.7-40.2178.2-54.80000112.3Q10 V11 E17 L18Q10-T14 PolarHBondContact O-N 3.27Å; Q10-T14 PolarHBondContact O-OG1 3.12Å; V11-T14 PolarHBondContact O-N 3.43Å; T14-E17 PolarHBondContact O-N 3.15Å; T14-L18 VanDerWaalsContact O-CG 3.29Å; T14-L18 WeakPolarHBondContact O-CG 3.43Å; T14-L18 PolarHBondContact O-N 3.39Å
15V82Confident76.8Confident66 Ų6688.7 Ų88.740%0.448%0.475SS..Hα-helixtrans-66.7-38.7176.3173.80000111.3V11 L12 V13 E17 L18 Y19V11-V15 HydrophobicContact CG1-CG2 4.41Å; V11-V15 WeakPolarHBondContact O-CG2 3.44Å; V11-V15 PolarHBondContact O-N 3.28Å; L12-V15 PolarHBondContact O-N 3.22Å; V13-V15 PolarHBondContact O-N 3.19Å; V15-E17 VanDerWaalsContact C-N 3.33Å; V15-L18 PolarHBondContact O-N 3.17Å; V15-Y19 HydrophobicContact CG1-CD2 4.19Å; V15-Y19 PolarHBondContact O-N 3.23Å
16K80.7Confident77.6Confident141 Ų14191.9 Ų91.961%0.61349%0.485SS*.Hα-helixtrans-63.4-40174.3-172.9175.8-179.3174.10111.4L12 V13 Y19 K20L12-K16 WeakPolarHBondContact O-CB 3.22Å; L12-K16 PolarHBondContact O-N 3.24Å; V13-K16 WeakPolarHBondContact O-CB 3.47Å; V13-K16 PolarHBondContact O-N 3.42Å; K16-Y19 PolarHBondContact O-N 2.7Å; K16-K20 WeakPolarHBondContact O-CG 3.15Å; K16-K20 PolarHBondContact O-N 2.96Å; K16-K20 VanDerWaalsContact O-N 3.12Å
17E78Confident78.4Confident116 Ų11692.2 Ų92.254%0.54249%0.49SS..Hα-helixtrans-64.9-41173.4-73.5171.4-177.900112.2V13 T14 V15 Y19 K20 G21V13-E17 WeakPolarHBondContact CG1-OE1 3.43Å; V13-E17 WeakPolarHBondContact O-CG 3.44Å; V13-E17 PolarHBondContact O-N 2.84Å; T14-E17 PolarHBondContact O-N 3.15Å; V15-E17 VanDerWaalsContact C-N 3.33Å; E17-Y19 VanDerWaalsContact C-N 3.35Å; E17-Y19 PolarHBondContact O-N 2.97Å; E17-K20 WeakPolarHBondContact O-CB 3.23Å; E17-K20 PolarHBondContact O-N 3.09Å; E17-G21 PolarHBondContact O-N 3.27Å; E17-G21 VanDerWaalsContact O-N 3.11Å
18L76.5Confident79.4Confident104 Ų10489.5 Ų89.555%0.54548%0.479SS..Hα-helixtrans-61.3-43.6173.8-71.6171.6000111.4T14 V15 K20 G21 I22T14-L18 VanDerWaalsContact O-CG 3.29Å; T14-L18 WeakPolarHBondContact O-CG 3.43Å; T14-L18 PolarHBondContact O-N 3.39Å; V15-L18 PolarHBondContact O-N 3.17Å; L18-K20 VanDerWaalsContact C-N 3.26Å; L18-K20 PolarHBondContact O-N 2.88Å; L18-G21 PolarHBondContact O-N 3.38Å; L18-G21 VanDerWaalsContact O-N 3.12Å; L18-I22 WeakPolarHBondContact O-CG1 3.3Å; L18-I22 PolarHBondContact O-N 3.01Å
19Y78Confident80.4Confident166 Ų16688.3 Ų88.365%0.65147%0.473SS*.Hα-helixtrans-62-32.3176.1-104.9-88.6000113.3V15 K16 E17V15-Y19 HydrophobicContact CG1-CD2 4.19Å; V15-Y19 PolarHBondContact O-N 3.23Å; K16-Y19 PolarHBondContact O-N 2.7Å; E17-Y19 VanDerWaalsContact C-N 3.35Å; E17-Y19 PolarHBondContact O-N 2.97Å
20K77.6Confident81.5Confident161 Ų16190.2 Ų90.270%0.748%0.48SS*.Hα-helixtrans-72.7-28.8174.3-73.1179.4174.7-1700113.5K16 E17 L18 I22K16-K20 WeakPolarHBondContact O-CG 3.15Å; K16-K20 PolarHBondContact O-N 2.96Å; K16-K20 VanDerWaalsContact O-N 3.12Å; E17-K20 WeakPolarHBondContact O-CB 3.23Å; E17-K20 PolarHBondContact O-N 3.09Å; L18-K20 VanDerWaalsContact C-N 3.26Å; L18-K20 PolarHBondContact O-N 2.88Å; K20-I22 VanDerWaalsContact C-N 3.34Å
21G76.3Confident82.3Confident21 Ų2187.8 Ų87.822%0.21647%0.47CS..Hα-helixtrans-77.8-21.6179.100000113.5E17 L18 N23 L58 R59E17-G21 PolarHBondContact O-N 3.27Å; E17-G21 VanDerWaalsContact O-N 3.11Å; L18-G21 PolarHBondContact O-N 3.38Å; L18-G21 VanDerWaalsContact O-N 3.12Å; G21-N23 PolarHBondContact O-N 3.34Å; G21-L58 CarbonylContact C-O 3.54Å; G21-L58 CarbonylContact O-C 3.48Å; G21-R59 VanDerWaalsContact O-CA 3.27Å; G21-R59 WeakPolarHBondContact O-CA 3.1Å
22I80.6Confident83.2Confident39 Ų3990.4 Ų90.420%0.248%0.481CS..SBendtrans-66.6127.1-174.8-80.6173.3000111.6L18 K20 K54 L58L18-I22 WeakPolarHBondContact O-CG1 3.3Å; L18-I22 PolarHBondContact O-N 3.01Å; K20-I22 VanDerWaalsContact C-N 3.34Å; I22-K54 HydrophobicContact CG2-CD 3.33Å; I22-K54 HydrophobicContact CG2-CG 3.73Å; I22-K54 VanDerWaalsContact CG2-NZ 3.34Å; I22-L58 WeakPolarHBondContact CA-O 3.12Å; I22-L58 HydrophobicContact CG1-CD2 4.25Å; I22-L58 PolarHBondContact N-O 3.31Å
23N82.9Confident84.1Confident1 Ų186.7 Ų86.71%0.00546%0.464CS..  trans-63.1145.2170.8178-3.2000111.3G21 A25 F52 K54 V57 D82 N83 G84G21-N23 PolarHBondContact O-N 3.34Å; N23-A25 PolarHBondContact OD1-N 3.01Å; N23-F52 PolarHBondContact ND2-O 3.22Å; N23-K54 WeakPolarHBondContact O-CB 3.42Å; N23-K54 WeakPolarHBondContact O-CD 3.45Å; N23-V57 WeakPolarHBondContact CB-O 3.46Å; N23-D82 PolarHBondContact OD1-O 2.97Å; N23-N83 VanDerWaalsContact OD1-C 3.32Å; N23-G84 WeakPolarHBondContact ND2-CA 3.19Å; N23-G84 PolarHBondContact OD1-N 2.95Å
24Q84.8Confident85Confident155 Ų15587.5 Ų87.572%0.72447%0.468SS*.  trans-79.7-21.2-178.3-59.2-171.69.700114.5
25A84Confident85.8Confident10 Ų1088.2 Ų88.28%0.08347%0.472CS..  trans-66.1142.4-176.600000113.1N23 F52 G53 K54N23-A25 PolarHBondContact OD1-N 3.01Å; A25-F52 WeakPolarHBondContact CB-O 3.2Å; A25-G53 CarbonylContact O-C 3.45Å; A25-G53 WeakPolarHBondContact O-CA 3.29Å; A25-K54 WeakPolarHBondContact O-CB 2.92Å; A25-K54 PolarHBondContact O-N 2.6Å
26T83.7Confident86.5Confident117 Ų11788 Ų8872%0.71847%0.471SS*.  trans-97.4-32.9179.751.40000113.2
27L85.5Confident87.3Confident138 Ų13888.8 Ų88.872%0.72347%0.47SS*.  trans-116.7143.5-175.8-61.6177.5000111.1G53L27-G53 PolarHBondContact O-N 3.45Å
28S91.2Very high88.2Confident48 Ų4887 Ų8734%0.33646%0.462SS..  trans-104.9139.1171.1-56.60000110.2R51 G53S28-R51 CarbonylContact C-O 3.57Å; S28-R51 WeakPolarHBondContact CA-O 3.4Å; S28-G53 PolarHBondContact OG-N 2.98Å
29G92.4Very high89.1Confident35 Ų3590.4 Ų90.436%0.36148%0.475SS..EExtended strand (participates in β ladder)trans179175.2177.400000112.5R51G29-R51 PolarHBondContact N-O 3.45Å; G29-R51 PolarHBondContact O-N 3.42Å; G29-R51 VanDerWaalsContact O-O 3.11Å
30C94.1Very high89.9Confident75 Ų7588.6 Ų88.651%0.50748%0.477SS..EExtended strand (participates in β ladder)trans-139.3155.2172.453.80000109H49 V50C30-H49 VanDerWaalsContact CA-O 3.26Å; C30-H49 WeakPolarHBondContact CA-O 2.97Å; C30-V50 HydrophobicContact CB-CB 4.48Å; C30-V50 HydrophobicContact CB-CG1 4.39Å; C30-V50 HydrophobicContact CB-CG2 4.03Å
31I92.5Very high90.8Very high81 Ų8182.4 Ų82.442%0.41546%0.459SS..  trans-85.8161.7167.869.4175.6000110.4P47 H49I31-P47 WeakPolarHBondContact CD1-O 3.48Å; I31-H49 HydrophobicContact CB-CB 4.43Å; I31-H49 HydrophobicContact CD1-CB 3.49Å; I31-H49 VanDerWaalsContact CD1-CB 3.49Å; I31-H49 HydrophobicContact CG1-CB 3.66Å; I31-H49 HydrophobicContact CG2-CB 4.02Å; I31-H49 PolarHBondContact N-O 2.87Å
32D95.2Very high91.7Very high151 Ų15183.6 Ų83.681%0.80746%0.464SS*.  trans-67.2136.1170.5-64.8-17.2000109.9
33V95.1Very high92.5Very high51 Ų5188.8 Ų88.831%0.30948%0.482SS..  trans-109.8121.6176.6179.40000108.6V35 C45 S46 F48V33-V35 HydrophobicContact CG1-CG2 4.17Å; V33-C45 HydrophobicContact CG1-CB 4.12Å; V33-S46 WeakPolarHBondContact CA-OG 3.37Å; V33-F48 HydrophobicContact CG1-CD2 4.27Å; V33-F48 HydrophobicContact CG1-CE1 4.37Å; V33-F48 HydrophobicContact CG1-CE2 3.8Å; V33-F48 HydrophobicContact CG1-CZ 3.86Å; V33-F48 HydrophobicContact CG2-CD1 3.97Å; V33-F48 HydrophobicContact CG2-CD2 4.42Å; V33-F48 HydrophobicContact CG2-CE1 4.11Å; V33-F48 HydrophobicContact CG2-CG 4.13Å; V33-F48 HydrophobicContact CG2-CZ 4.4Å
34V95.3Very high93.1Very high96 Ų9694.5 Ų94.558%0.58251%0.508SS*.  trans-98.6130174.5-177.80000108.3V36 C45 S46V34-V36 HydrophobicContact CG1-CG2 4.39Å; V34-C45 CarbonylContact O-C 3.04Å; V34-C45 WeakPolarHBondContact O-CA 3.46Å; V34-S46 PolarHBondContact N-OG 2.79Å; V34-S46 PolarHBondContact O-N 3.31Å
35V95.7Very high93.6Very high80 Ų8090.2 Ų90.249%0.48550%0.495SS..EExtended strand (participates in β ladder)trans-119.1129.9177.8-171.50000109.2V33 Y43 Q44 C45V33-V35 HydrophobicContact CG1-CG2 4.17Å; V35-Y43 HydrophobicContact CG1-CD1 3.92Å; V35-Y43 HydrophobicContact CG1-CG 4.33Å; V35-Q44 CarbonylContact C-O 3.59Å; V35-Q44 WeakPolarHBondContact CA-O 3.39Å; V35-C45 HydrophobicContact CG2-CB 3.94Å
36V96.8Very high94.1Very high61 Ų6191.5 Ų91.537%0.3750%0.503SS..EExtended strand (participates in β ladder)trans-119.9123-179.2-176.90000109.2V34 Q38 Q44V34-V36 HydrophobicContact CG1-CG2 4.39Å; V36-Q38 PolarHBondContact O-NE2 3.2Å; V36-Q44 PolarHBondContact N-O 3.35Å; V36-Q44 PolarHBondContact O-N 3.06Å
37R97.4Very high94.6Very high159 Ų15990.8 Ų90.860%0.650%0.501SS*.EExtended strand (participates in β ladder)trans-73.9126.4170.8-170.8178.7175.6-164.1-2.3109.5S42 Y43R37-S42 CarbonylContact C-O 3.48Å; R37-S42 WeakPolarHBondContact CA-O 3.47Å; R37-Y43 HydrophobicContact CB-CD1 3.92Å; R37-Y43 HydrophobicContact CB-CE1 3.63Å; R37-Y43 HydrophobicContact CG-CD1 4.26Å; R37-Y43 HydrophobicContact CG-CE1 3.76Å
38Q97.2Very high95Very high77 Ų7788.2 Ų88.236%0.3648%0.484SS..  trans-85.5167.8177.5-57.7-54.6-54.600111V36 D40 G41 S42 Q44V36-Q38 PolarHBondContact O-NE2 3.2Å; Q38-D40 VanDerWaalsContact C-N 3.26Å; Q38-D40 WeakPolarHBondContact CB-OD1 3.41Å; Q38-D40 PolarHBondContact O-N 3.23Å; Q38-G41 PolarHBondContact O-N 3.23Å; Q38-S42 WeakPolarHBondContact CB-OG 3.39Å; Q38-S42 WeakPolarHBondContact CG-OG 3.18Å; Q38-S42 PolarHBondContact N-O 2.97Å; Q38-Q44 HydrophobicContact CG-CG 3.88Å
39Q94.5Very high95.1Very high176 Ų17690 Ų9082%0.82249%0.487SS*.THydrogen-bonded Turntrans-65-29.1-178.8-65.9179.31.300113.2G41Q39-G41 PolarHBondContact O-N 2.66Å
40D96.3Very high95.2Very high129 Ų12989.9 Ų89.969%0.6948%0.479SS*.THydrogen-bonded Turntrans-77.4-2.2175.663.8-1.5000113.2Q38 S42Q38-D40 VanDerWaalsContact C-N 3.26Å; Q38-D40 WeakPolarHBondContact CB-OD1 3.41Å; Q38-D40 PolarHBondContact O-N 3.23Å; D40-S42 VanDerWaalsContact C-N 3.33Å; D40-S42 VanDerWaalsContact CG-OG 3.31Å; D40-S42 VanDerWaalsContact OD1-CB 3.23Å; D40-S42 WeakPolarHBondContact OD1-CB 3.2Å; D40-S42 PolarHBondContact OD1-N 3.24Å; D40-S42 PolarHBondContact OD1-OG 2.85Å; D40-S42 PolarHBondContact OD2-OG 3.36Å
41G95.3Very high95.1Very high31 Ų3191.7 Ų91.732%0.3248%0.475SS..SBendtrans85.5-3.1-175.700000114.9Q38 Q39Q38-G41 PolarHBondContact O-N 3.23Å; Q39-G41 PolarHBondContact O-N 2.66Å
42S96.2Very high95Very high46 Ų4688.7 Ų88.732%0.32246%0.459SS..  trans-71.9166.7172.673.60000111.6R37 Q38 D40R37-S42 CarbonylContact C-O 3.48Å; R37-S42 WeakPolarHBondContact CA-O 3.47Å; Q38-S42 WeakPolarHBondContact CB-OG 3.39Å; Q38-S42 WeakPolarHBondContact CG-OG 3.18Å; Q38-S42 PolarHBondContact N-O 2.97Å; D40-S42 VanDerWaalsContact C-N 3.33Å; D40-S42 VanDerWaalsContact CG-OG 3.31Å; D40-S42 VanDerWaalsContact OD1-CB 3.23Å; D40-S42 WeakPolarHBondContact OD1-CB 3.2Å; D40-S42 PolarHBondContact OD1-N 3.24Å; D40-S42 PolarHBondContact OD1-OG 2.85Å; D40-S42 PolarHBondContact OD2-OG 3.36Å
43Y95.7Very high94.7Very high148 Ų14881.5 Ų81.558%0.5842%0.42SS*.EExtended strand (participates in β ladder)trans-121136177.9-65.3-88.6000110V35 R37V35-Y43 HydrophobicContact CG1-CD1 3.92Å; V35-Y43 HydrophobicContact CG1-CG 4.33Å; R37-Y43 HydrophobicContact CB-CD1 3.92Å; R37-Y43 HydrophobicContact CB-CE1 3.63Å; R37-Y43 HydrophobicContact CG-CD1 4.26Å; R37-Y43 HydrophobicContact CG-CE1 3.76Å
44Q95.4Very high94.1Very high121 Ų12183 Ų8357%0.56542%0.423SS*.EExtended strand (participates in β ladder)trans-117.9141.3172.3-71.4-72.9-0.400108.9V35 V36 Q38V35-Q44 CarbonylContact C-O 3.59Å; V35-Q44 WeakPolarHBondContact CA-O 3.39Å; V36-Q44 PolarHBondContact N-O 3.35Å; V36-Q44 PolarHBondContact O-N 3.06Å; Q38-Q44 HydrophobicContact CG-CG 3.88Å
45C95.5Very high93.1Very high64 Ų6486.4 Ų86.443%0.43244%0.437SS..EExtended strand (participates in β ladder)trans-129.9157.2-17864.40000112.6V33 V34 V35 F48V33-C45 HydrophobicContact CG1-CB 4.12Å; V34-C45 CarbonylContact O-C 3.04Å; V34-C45 WeakPolarHBondContact O-CA 3.46Å; V35-C45 HydrophobicContact CG2-CB 3.94Å; C45-F48 HydrophobicContact CB-CE2 4.45Å
46S95.5Very high92Very high37 Ų3784.3 Ų84.326%0.25943%0.431SS..PPolyproline II helixtrans-65.4152.6161.460.70000109.9V33 V34V33-S46 WeakPolarHBondContact CA-OG 3.37Å; V34-S46 PolarHBondContact N-OG 2.79Å; V34-S46 PolarHBondContact O-N 3.31Å
47P94.4Very high91.2Very high103 Ų10382 Ų8267%0.66942%0.417SS*.PPolyproline II helixtrans-53.4143.7179.5-26.634.8000112.8I31 H49I31-P47 WeakPolarHBondContact CD1-O 3.48Å; P47-H49 PolarHBondContact O-N 2.97Å
48F93.6Very high90.3Very high84 Ų8480 Ų8037%0.36842%0.418SS..PPolyproline II helixtrans-81.3117.6171.2-77.7-109.8000109.1V33 C45 M78 F88V33-F48 HydrophobicContact CG1-CD2 4.27Å; V33-F48 HydrophobicContact CG1-CE1 4.37Å; V33-F48 HydrophobicContact CG1-CE2 3.8Å; V33-F48 HydrophobicContact CG1-CZ 3.86Å; V33-F48 HydrophobicContact CG2-CD1 3.97Å; V33-F48 HydrophobicContact CG2-CD2 4.42Å; V33-F48 HydrophobicContact CG2-CE1 4.11Å; V33-F48 HydrophobicContact CG2-CG 4.13Å; V33-F48 HydrophobicContact CG2-CZ 4.4Å; C45-F48 HydrophobicContact CB-CE2 4.45Å; F48-M78 HydrophobicContact CB-CE 4.26Å; F48-F88 HydrophobicContact CB-CE2 3.86Å; F48-F88 HydrophobicContact CD1-CE2 4.04Å; F48-F88 HydrophobicContact CD1-CZ 4.02Å; F48-F88 AromaticContact CD2-CE2 3.77Å; F48-F88 HydrophobicContact CD2-CE2 3.77Å; F48-F88 HydrophobicContact CD2-CZ 4.34Å; F48-F88 HydrophobicContact CE1-CZ 4.22Å; F48-F88 HydrophobicContact CE2-CE2 4.29Å; F48-F88 AromaticContact CG-CE2 3.63Å; F48-F88 HydrophobicContact CG-CE2 3.63Å; F48-F88 HydrophobicContact CG-CZ 4.09Å; F48-F88 HydrophobicContact CZ-CZ 4.46Å
49H93.3Very high89.4Confident86 Ų8683.9 Ų83.940%0.39843%0.429SS..  trans-119.1101.8171.7-167.786.3000109.5C30 I31 P47 R51C30-H49 VanDerWaalsContact CA-O 3.26Å; C30-H49 WeakPolarHBondContact CA-O 2.97Å; I31-H49 HydrophobicContact CB-CB 4.43Å; I31-H49 HydrophobicContact CD1-CB 3.49Å; I31-H49 VanDerWaalsContact CD1-CB 3.49Å; I31-H49 HydrophobicContact CG1-CB 3.66Å; I31-H49 HydrophobicContact CG2-CB 4.02Å; I31-H49 PolarHBondContact N-O 2.87Å; P47-H49 PolarHBondContact O-N 2.97Å; H49-R51 WeakPolarHBondContact NE2-CD 3.26Å; H49-R51 WeakPolarHBondContact NE2-CG 3.46Å
50V93.5Very high88.6Confident31 Ų3175.8 Ų75.819%0.18839%0.392CS..EExtended strand (participates in β ladder)trans-119.1130.7176.5-173.60000108.1C30 F52 M78 E85 A86C30-V50 HydrophobicContact CB-CB 4.48Å; C30-V50 HydrophobicContact CB-CG1 4.39Å; C30-V50 HydrophobicContact CB-CG2 4.03Å; V50-F52 HydrophobicContact CG1-CD2 4.12Å; V50-F52 HydrophobicContact CG1-CE2 3.51Å; V50-F52 HydrophobicContact CG1-CZ 4.15Å; V50-M78 HydrophobicContact CG2-CE 4.46Å; V50-E85 WeakPolarHBondContact O-CA 3.48Å; V50-A86 HydrophobicContact CB-CB 3.98Å; V50-A86 HydrophobicContact CG1-CB 4.47Å; V50-A86 PolarHBondContact O-N 2.79Å
51R92.2Very high87.3Confident114 Ų11476.3 Ų76.343%0.4339%0.388SS..EExtended strand (participates in β ladder)trans-123136.6174.9-57.7-164.793.6-173.95.8110.5S28 G29 H49 G84S28-R51 CarbonylContact C-O 3.57Å; S28-R51 WeakPolarHBondContact CA-O 3.4Å; G29-R51 PolarHBondContact N-O 3.45Å; G29-R51 PolarHBondContact O-N 3.42Å; G29-R51 VanDerWaalsContact O-O 3.11Å; H49-R51 WeakPolarHBondContact NE2-CD 3.26Å; H49-R51 WeakPolarHBondContact NE2-CG 3.46Å; R51-G84 CarbonylContact C-O 3.52Å; R51-G84 VanDerWaalsContact CA-O 3.24Å; R51-G84 WeakPolarHBondContact CA-O 3.2Å
52F91.3Very high86Confident18 Ų1883.1 Ų83.18%0.07941%0.412CS..  trans-111.9121.4174.2-68.7-103000109.2N23 A25 V50 V57 I65 L80 G84 A86 W390N23-F52 PolarHBondContact ND2-O 3.22Å; A25-F52 WeakPolarHBondContact CB-O 3.2Å; V50-F52 HydrophobicContact CG1-CD2 4.12Å; V50-F52 HydrophobicContact CG1-CE2 3.51Å; V50-F52 HydrophobicContact CG1-CZ 4.15Å; F52-V57 HydrophobicContact CB-CG2 3.79Å; F52-V57 HydrophobicContact CD1-CG2 3.85Å; F52-V57 HydrophobicContact CG-CG2 4.14Å; F52-I65 HydrophobicContact CD2-CD1 4.23Å; F52-I65 HydrophobicContact CE2-CD1 3.48Å; F52-I65 VanDerWaalsContact CE2-CD1 3.48Å; F52-I65 HydrophobicContact CE2-CG1 4.06Å; F52-I65 HydrophobicContact CE2-CG2 4.4Å; F52-I65 HydrophobicContact CZ-CD1 3.91Å; F52-I65 HydrophobicContact CZ-CG1 3.97Å; F52-I65 HydrophobicContact CZ-CG2 3.9Å; F52-L80 HydrophobicContact CB-CD1 3.98Å; F52-L80 HydrophobicContact CD2-CD1 3.56Å; F52-L80 HydrophobicContact CE2-CD1 4.33Å; F52-L80 HydrophobicContact CG-CD1 3.99Å; F52-G84 PolarHBondContact N-O 3.09Å; F52-A86 HydrophobicContact CE2-CB 4.2Å; F52-W390 HydrophobicContact CD1-CZ2 4.31Å; F52-W390 AromaticContact CD1-NE1 4Å; F52-W390 HydrophobicContact CE1-CZ2 4.49Å; F52-W390 AromaticContact CE1-NE1 3.42Å
53G88.5Confident85.4Confident0 Ų085.7 Ų85.70%042%0.417CS..  trans-75.5158.8172.800000113.3A25 L27 S28 L55 G56 V57A25-G53 CarbonylContact O-C 3.45Å; A25-G53 WeakPolarHBondContact O-CA 3.29Å; L27-G53 PolarHBondContact O-N 3.45Å; S28-G53 PolarHBondContact OG-N 2.98Å; G53-L55 PolarHBondContact O-N 2.77Å; G53-L55 VanDerWaalsContact O-N 3.17Å; G53-G56 PolarHBondContact O-N 2.94Å; G53-V57 PolarHBondContact O-N 3.28Å
54K82.1Confident85Confident82 Ų8281.2 Ų81.236%0.35741%0.405SS..THydrogen-bonded Turntrans-55.3-30.2-178.6169.2167.4173165.90114.8I22 N23 A25 G56I22-K54 HydrophobicContact CG2-CD 3.33Å; I22-K54 HydrophobicContact CG2-CG 3.73Å; I22-K54 VanDerWaalsContact CG2-NZ 3.34Å; N23-K54 WeakPolarHBondContact O-CB 3.42Å; N23-K54 WeakPolarHBondContact O-CD 3.45Å; A25-K54 WeakPolarHBondContact O-CB 2.92Å; A25-K54 PolarHBondContact O-N 2.6Å; K54-G56 VanDerWaalsContact C-N 3.28Å; K54-G56 PolarHBondContact O-N 2.9Å
55L75.4Confident84.9Confident168 Ų16876.5 Ų76.588%0.8838%0.383SS*.THydrogen-bonded Turntrans-70.5-26.6178.4-64.8177.3000112.3G53G53-L55 PolarHBondContact O-N 2.77Å; G53-L55 VanDerWaalsContact O-N 3.17Å
56G72.9Confident84.7Confident36 Ų3678.4 Ų78.437%0.37139%0.389SS..THydrogen-bonded Turntrans-92-29.3177.800000113.4G53 K54G53-G56 PolarHBondContact O-N 2.94Å; K54-G56 VanDerWaalsContact C-N 3.28Å; K54-G56 PolarHBondContact O-N 2.9Å
57V80Confident84.6Confident12 Ų1278 Ų787%0.07338%0.384CS..  trans-133.994.6-171.7-170.70000111.7N23 F52 G53 R59 K63 L80N23-V57 WeakPolarHBondContact CB-O 3.46Å; F52-V57 HydrophobicContact CB-CG2 3.79Å; F52-V57 HydrophobicContact CD1-CG2 3.85Å; F52-V57 HydrophobicContact CG-CG2 4.14Å; G53-V57 PolarHBondContact O-N 3.28Å; V57-R59 VanDerWaalsContact C-N 3.31Å; V57-R59 VanDerWaalsContact CG1-O 3.31Å; V57-R59 WeakPolarHBondContact CG1-O 3.12Å; V57-K63 HydrophobicContact CG1-CG 4.14Å; V57-L80 HydrophobicContact CB-CD2 3.97Å; V57-L80 HydrophobicContact CG1-CD2 3.3Å; V57-L80 HydrophobicContact CG2-CD2 3.89Å
58L77.6Confident84.7Confident116 Ų11679.1 Ų79.161%0.60738%0.38SS*.SBendtrans-76.7-15.4179-68.6176.7000114.3G21 I22G21-L58 CarbonylContact C-O 3.54Å; G21-L58 CarbonylContact O-C 3.48Å; I22-L58 WeakPolarHBondContact CA-O 3.12Å; I22-L58 HydrophobicContact CG1-CD2 4.25Å; I22-L58 PolarHBondContact N-O 3.31Å
59R78.8Confident84.7Confident160 Ų16079.5 Ų79.560%0.60439%0.385SS*.  trans-143.4104.8176-73.8-170.3-78.5171-2.3107.6G21 V57 K63G21-R59 VanDerWaalsContact O-CA 3.27Å; G21-R59 WeakPolarHBondContact O-CA 3.1Å; V57-R59 VanDerWaalsContact C-N 3.31Å; V57-R59 VanDerWaalsContact CG1-O 3.31Å; V57-R59 WeakPolarHBondContact CG1-O 3.12Å; R59-K63 WeakPolarHBondContact O-CE 3.41Å; R59-K63 WeakPolarHBondContact O-CG 3.43Å
60S76.4Confident84.7Confident6 Ų679.1 Ų79.14%0.04239%0.386CS..  trans-71.6-43.6176.948.90000111.4E62 K63 G81 D82S60-E62 PolarHBondContact O-N 3.23Å; S60-K63 WeakPolarHBondContact O-CB 3.42Å; S60-K63 WeakPolarHBondContact O-CG 3.36Å; S60-K63 PolarHBondContact O-N 3.37Å; S60-K63 VanDerWaalsContact O-N 3.08Å; S60-G81 WeakPolarHBondContact CB-O 3.15Å; S60-D82 PolarHBondContact OG-OD1 2.93Å
61K70Confident84.8Confident139 Ų13980.7 Ų80.760%0.60441%0.408SS*.THydrogen-bonded Turntrans-56.2128.9176.8-59.4-171.3178.1-168.20109D82K61-D82 WeakPolarHBondContact CE-OD1 3.36Å; K61-D82 WeakPolarHBondContact CE-OD2 3.27Å; K61-D82 VanDerWaalsContact CG-OD1 3.27Å; K61-D82 WeakPolarHBondContact CG-OD1 3.34Å; K61-D82 IonicContact NZ-OD2 2.86Å
62E68.3Low85Confident174 Ų17479 Ų7981%0.81341%0.414SS*.THydrogen-bonded Turntrans7814-178.5-47.8158.7-170.500115.8S60S60-E62 PolarHBondContact O-N 3.23Å
63K82.2Confident85.1Confident101 Ų10182.1 Ų82.144%0.43944%0.443SS..  trans-94.2115.2176.6-62.3-59.8-176.1-173.30112.5V57 R59 S60 L80V57-K63 HydrophobicContact CG1-CG 4.14Å; R59-K63 WeakPolarHBondContact O-CE 3.41Å; R59-K63 WeakPolarHBondContact O-CG 3.43Å; S60-K63 WeakPolarHBondContact O-CB 3.42Å; S60-K63 WeakPolarHBondContact O-CG 3.36Å; S60-K63 PolarHBondContact O-N 3.37Å; S60-K63 VanDerWaalsContact O-N 3.08Å; K63-L80 HydrophobicContact CB-CB 3.83Å; K63-L80 HydrophobicContact CB-CD2 3.92Å; K63-L80 HydrophobicContact CG-CD2 4.27Å; K63-L80 PolarHBondContact O-N 3.37Å
64V89.3Confident85.3Confident53 Ų5384.8 Ų84.832%0.32146%0.459SS..EExtended strand (participates in β ladder)trans-87.5139.7161.6-172.10000108H77 I108V64-H77 HydrophobicContact CG1-CB 3.6Å; V64-I108 HydrophobicContact CG1-CG2 3.84Å; V64-I108 HydrophobicContact CG2-CG2 3.81Å
65I91.6Very high85.8Confident23 Ų2388.3 Ų88.312%0.11848%0.482CS..EExtended strand (participates in β ladder)trans-112.8121.9179.5-60.9157.6000107.3F52 H77 M78 L80 A86F52-I65 HydrophobicContact CD2-CD1 4.23Å; F52-I65 HydrophobicContact CE2-CD1 3.48Å; F52-I65 VanDerWaalsContact CE2-CD1 3.48Å; F52-I65 HydrophobicContact CE2-CG1 4.06Å; F52-I65 HydrophobicContact CE2-CG2 4.4Å; F52-I65 HydrophobicContact CZ-CD1 3.91Å; F52-I65 HydrophobicContact CZ-CG1 3.97Å; F52-I65 HydrophobicContact CZ-CG2 3.9Å; I65-H77 WeakPolarHBondContact O-CA 3.24Å; I65-M78 HydrophobicContact CB-CB 4.04Å; I65-M78 HydrophobicContact CD1-CB 4.12Å; I65-M78 PolarHBondContact N-O 2.92Å; I65-M78 PolarHBondContact O-N 3.29Å; I65-L80 HydrophobicContact CD1-CB 3.91Å; I65-L80 HydrophobicContact CD1-CD1 4.25Å; I65-L80 HydrophobicContact CG1-CB 4.34Å; I65-A86 HydrophobicContact CD1-CB 3.37Å
66D93Very high86.5Confident103 Ų10384.1 Ų84.155%0.55146%0.46SS*.EExtended strand (participates in β ladder)trans-85.1145.1174.6-54.5-43.3000110.3H77D66-H77 IonicContact OD1-CE1 3.73Å; D66-H77 PolarHBondContact OD1-CE1 2.73Å; D66-H77 IonicContact OD1-ND1 3.01Å; D66-H77 PolarHBondContact OD1-ND1 3.36Å
67I93.5Very high87.4Confident29 Ų2985.6 Ų85.615%0.14946%0.457CS..EExtended strand (participates in β ladder)trans-112.1130.3178.8-58.2175.6000109.5I69 V74 L76 M78 F88I67-I69 HydrophobicContact CG2-CG1 4.16Å; I67-V74 PolarHBondContact O-N 2.78Å; I67-L76 HydrophobicContact CD1-CD2 4.07Å; I67-L76 HydrophobicContact CD1-CG 4.13Å; I67-M78 HydrophobicContact CD1-CG 4Å; I67-M78 HydrophobicContact CD1-SD 4.16Å; I67-F88 HydrophobicContact CD1-CE1 3.67Å; I67-F88 HydrophobicContact CD1-CZ 4Å
68E94.9Very high88Confident127 Ų12785.3 Ų85.359%0.59346%0.455SS*.EExtended strand (participates in β ladder)trans-116.9127.3170.1-67.3179.6-173.600109.8S72 A73E68-S72 CarbonylContact C-O 3.56Å; E68-S72 VanDerWaalsContact CA-O 3.27Å; E68-S72 WeakPolarHBondContact CA-O 3.47Å; E68-A73 HydrophobicContact CG-CB 4.44Å
69I94.2Very high88.7Confident91 Ų9181.2 Ų81.247%0.46743%0.432SS..EExtended strand (participates in β ladder)trans-112.6123.8174.7-58.7179.1000107.5I67 G71 S72 V74I67-I69 HydrophobicContact CG2-CG1 4.16Å; I69-G71 PolarHBondContact O-N 2.96Å; I69-S72 PolarHBondContact N-O 3.5Å; I69-S72 PolarHBondContact O-N 3.12Å; I69-V74 HydrophobicContact CB-CG2 4.15Å; I69-V74 HydrophobicContact CD1-CG2 3.81Å; I69-V74 HydrophobicContact CG1-CG2 3.77Å
70N94.2Very high89.2Confident79 Ų7974 Ų7442%0.42241%0.406SS..THydrogen-bonded Turntrans52.236.2-176.1-56.9-43.6000113.4S72 W432N70-S72 VanDerWaalsContact C-N 3.26Å; N70-S72 PolarHBondContact O-N 3.11Å; N70-W432 WeakPolarHBondContact ND2-CH2 3.3Å; N70-W432 WeakPolarHBondContact ND2-CZ3 3.36Å; N70-W432 VanDerWaalsContact OD1-CE3 3.32Å
71G94.4Very high89.8Confident63 Ų6374.1 Ų74.165%0.64941%0.408SS*.THydrogen-bonded Turntrans74.88.5-178.300000115.1I69I69-G71 PolarHBondContact O-N 2.96Å
72S95.7Very high90.5Very high78 Ų7871 Ų7155%0.54540%0.397SS..EExtended strand (participates in β ladder)trans-107.9126.9175.4-58.70000110.1E68 I69 N70E68-S72 CarbonylContact C-O 3.56Å; E68-S72 VanDerWaalsContact CA-O 3.27Å; E68-S72 WeakPolarHBondContact CA-O 3.47Å; I69-S72 PolarHBondContact N-O 3.5Å; I69-S72 PolarHBondContact O-N 3.12Å; N70-S72 VanDerWaalsContact C-N 3.26Å; N70-S72 PolarHBondContact O-N 3.11Å
73A94.7Very high91.4Very high84 Ų8466.1 Ų66.169%0.69438%0.377SS*.EExtended strand (participates in β ladder)trans-63.5138.2174.900000110.6E68E68-A73 HydrophobicContact CG-CB 4.44Å
74V92.5Very high91.8Very high57 Ų5761.3 Ų61.335%0.34536%0.356SS..EExtended strand (participates in β ladder)trans-106.8144.3177.3-175.70000108.7I67 I69 L76I67-V74 PolarHBondContact O-N 2.78Å; I69-V74 HydrophobicContact CB-CG2 4.15Å; I69-V74 HydrophobicContact CD1-CG2 3.81Å; I69-V74 HydrophobicContact CG1-CG2 3.77Å; V74-L76 HydrophobicContact CG1-CB 3.88Å; V74-L76 PolarHBondContact O-N 3.15Å
75D92Very high91.8Very high156 Ų15661.8 Ų61.883%0.83436%0.355SS*.EExtended strand (participates in β ladder)trans-74.958.6170.8-169.326.8000110.6
76L90.2Very high91.9Very high80 Ų8061.1 Ų61.142%0.41935%0.353SS..EExtended strand (participates in β ladder)trans-149.5128.4178.7-176.665000108.4I67 V74 F88I67-L76 HydrophobicContact CD1-CD2 4.07Å; I67-L76 HydrophobicContact CD1-CG 4.13Å; V74-L76 HydrophobicContact CG1-CB 3.88Å; V74-L76 PolarHBondContact O-N 3.15Å; L76-F88 HydrophobicContact CD1-CD1 4.07Å; L76-F88 HydrophobicContact CD1-CE1 4.18Å; L76-F88 HydrophobicContact CD2-CD1 4.2Å; L76-F88 HydrophobicContact CD2-CE1 3.51Å; L76-F88 HydrophobicContact CD2-CZ 4.19Å; L76-F88 HydrophobicContact CG-CD1 4.13Å; L76-F88 HydrophobicContact CG-CE1 3.74Å
77H91.8Very high91.9Very high66 Ų6659.4 Ų59.431%0.30634%0.341SS..EExtended strand (participates in β ladder)trans-121.3146.6-178.5-61-75000111.2V64 I65 D66 I108V64-H77 HydrophobicContact CG1-CB 3.6Å; I65-H77 WeakPolarHBondContact O-CA 3.24Å; D66-H77 IonicContact OD1-CE1 3.73Å; D66-H77 PolarHBondContact OD1-CE1 2.73Å; D66-H77 IonicContact OD1-ND1 3.01Å; D66-H77 PolarHBondContact OD1-ND1 3.36Å; H77-I108 HydrophobicContact CB-CD1 4.03Å; H77-I108 HydrophobicContact CB-CG2 4.43Å
78M92.5Very high91.8Very high6 Ų661.8 Ų61.83%0.0335%0.35CS..EExtended strand (participates in β ladder)trans-105.5157.2166.4-61.6172.18500109.8F48 V50 I65 I67 A86 F87 F88F48-M78 HydrophobicContact CB-CE 4.26Å; V50-M78 HydrophobicContact CG2-CE 4.46Å; I65-M78 HydrophobicContact CB-CB 4.04Å; I65-M78 HydrophobicContact CD1-CB 4.12Å; I65-M78 PolarHBondContact N-O 2.92Å; I65-M78 PolarHBondContact O-N 3.29Å; I67-M78 HydrophobicContact CD1-CG 4Å; I67-M78 HydrophobicContact CD1-SD 4.16Å; M78-A86 HydrophobicContact CB-CB 4.23Å; M78-A86 HydrophobicContact CE-CB 3.58Å; M78-A86 HydrophobicContact SD-CB 4.15Å; M78-F87 CarbonylContact C-O 3.55Å; M78-F87 WeakPolarHBondContact CA-O 3.47Å; M78-F87 WeakPolarHBondContact CB-O 3.42Å; M78-F88 HydrophobicContact CE-CD2 4.26Å; M78-F88 HydrophobicContact CE-CE2 3.93Å; M78-F88 HydrophobicContact CE-CZ 4.09Å; M78-F88 HydrophobicContact CG-CD1 3.62Å; M78-F88 HydrophobicContact CG-CE1 3.34Å; M78-F88 HydrophobicContact CG-CE2 4.33Å; M78-F88 HydrophobicContact CG-CG 4.22Å; M78-F88 HydrophobicContact CG-CZ 3.74Å; M78-F88 HydrophobicContact SD-CE1 4.07Å; M78-F88 HydrophobicContact SD-CE2 4.29Å; M78-F88 HydrophobicContact SD-CZ 3.83Å
79K91.7Very high91.6Very high31 Ų3157.5 Ų57.514%0.13533%0.333CS..EExtended strand (participates in β ladder)trans-102.9139.2170.4-169.9173.3-179.4-1740109.9A86 F87 V89 T105 S106 I108K79-A86 WeakPolarHBondContact O-CA 3.4Å; K79-F87 HydrophobicContact CB-CD2 4.32Å; K79-F87 HydrophobicContact CB-CE2 3.78Å; K79-F87 HydrophobicContact CB-CZ 3.92Å; K79-F87 HydrophobicContact CD-CE2 3.97Å; K79-F87 HydrophobicContact CD-CZ 3.88Å; K79-F87 HydrophobicContact CG-CE2 4.22Å; K79-F87 HydrophobicContact CG-CZ 3.97Å; K79-F87 PolarHBondContact N-O 2.96Å; K79-F87 PolarHBondContact O-N 3.31Å; K79-V89 HydrophobicContact CB-CG2 3.7Å; K79-V89 HydrophobicContact CD-CG2 3.97Å; K79-T105 PolarHBondContact NZ-OG1 2.86Å; K79-S106 PolarHBondContact NZ-O 3.04Å; K79-S106 PolarHBondContact NZ-OG 2.93Å; K79-I108 HydrophobicContact CB-CG1 4.5Å
80L90.2Very high91.3Very high8 Ų861.4 Ų61.44%0.04235%0.349CS..EExtended strand (participates in β ladder)trans-85.3122.1173.8-174.159.8000110.6F52 V57 K63 I65 G84F52-L80 HydrophobicContact CB-CD1 3.98Å; F52-L80 HydrophobicContact CD2-CD1 3.56Å; F52-L80 HydrophobicContact CE2-CD1 4.33Å; F52-L80 HydrophobicContact CG-CD1 3.99Å; V57-L80 HydrophobicContact CB-CD2 3.97Å; V57-L80 HydrophobicContact CG1-CD2 3.3Å; V57-L80 HydrophobicContact CG2-CD2 3.89Å; K63-L80 HydrophobicContact CB-CB 3.83Å; K63-L80 HydrophobicContact CB-CD2 3.92Å; K63-L80 HydrophobicContact CG-CD2 4.27Å; K63-L80 PolarHBondContact O-N 3.37Å; I65-L80 HydrophobicContact CD1-CB 3.91Å; I65-L80 HydrophobicContact CD1-CD1 4.25Å; I65-L80 HydrophobicContact CG1-CB 4.34Å; L80-G84 WeakPolarHBondContact CD1-O 3.32Å
81G88.3Confident90.8Very high8 Ų864.1 Ų64.18%0.08236%0.359CS..PPolyproline II helixtrans-74.4164.917000000113.1S60 N83 G84 E85S60-G81 WeakPolarHBondContact CB-O 3.15Å; G81-N83 VanDerWaalsContact C-N 3.29Å; G81-N83 PolarHBondContact O-N 2.79Å; G81-G84 PolarHBondContact O-N 2.94Å; G81-G84 VanDerWaalsContact O-N 3.16Å; G81-E85 WeakPolarHBondContact CA-O 3.09Å; G81-E85 PolarHBondContact N-O 3.22Å
82D85Confident90Very high73 Ų7364.4 Ų64.439%0.3935%0.348SS..THydrogen-bonded Turntrans-71.3-21.8-177.4-77.7-20.1000113.6N23 S60 K61 G84N23-D82 PolarHBondContact OD1-O 2.97Å; S60-D82 PolarHBondContact OG-OD1 2.93Å; K61-D82 WeakPolarHBondContact CE-OD1 3.36Å; K61-D82 WeakPolarHBondContact CE-OD2 3.27Å; K61-D82 VanDerWaalsContact CG-OD1 3.27Å; K61-D82 WeakPolarHBondContact CG-OD1 3.34Å; K61-D82 IonicContact NZ-OD2 2.86Å; D82-G84 VanDerWaalsContact C-N 3.28Å
83N87.3Confident89Confident73 Ų7370 Ų7039%0.3937%0.366SS..THydrogen-bonded Turntrans-91.69.4174.5-40.6-61.3000112.3N23 G81 E85N23-N83 VanDerWaalsContact OD1-C 3.32Å; G81-N83 VanDerWaalsContact C-N 3.29Å; G81-N83 PolarHBondContact O-N 2.79Å; N83-E85 VanDerWaalsContact C-N 3.31Å; N83-E85 WeakPolarHBondContact CA-OE2 3.49Å; N83-E85 WeakPolarHBondContact CB-OE2 3.49Å; N83-E85 PolarHBondContact N-OE2 3.47Å; N83-E85 PolarHBondContact ND2-OE1 2.71Å; N83-E85 PolarHBondContact O-N 2.88Å
84G89.9Confident87.6Confident0 Ų071.6 Ų71.60%036%0.359CS..SBendtrans82.20.4179.500000115.1N23 R51 F52 L80 G81 D82N23-G84 WeakPolarHBondContact ND2-CA 3.19Å; N23-G84 PolarHBondContact OD1-N 2.95Å; R51-G84 CarbonylContact C-O 3.52Å; R51-G84 VanDerWaalsContact CA-O 3.24Å; R51-G84 WeakPolarHBondContact CA-O 3.2Å; F52-G84 PolarHBondContact N-O 3.09Å; L80-G84 WeakPolarHBondContact CD1-O 3.32Å; G81-G84 PolarHBondContact O-N 2.94Å; G81-G84 VanDerWaalsContact O-N 3.16Å; D82-G84 VanDerWaalsContact C-N 3.28Å
85E90.9Very high86.3Confident62 Ų6276.8 Ų76.829%0.2938%0.379SS..BIsolated β-bridgetrans-69.3140.7169.772-79.7-133.800111.2V50 G81 N83V50-E85 WeakPolarHBondContact O-CA 3.48Å; G81-E85 WeakPolarHBondContact CA-O 3.09Å; G81-E85 PolarHBondContact N-O 3.22Å; N83-E85 VanDerWaalsContact C-N 3.31Å; N83-E85 WeakPolarHBondContact CA-OE2 3.49Å; N83-E85 WeakPolarHBondContact CB-OE2 3.49Å; N83-E85 PolarHBondContact N-OE2 3.47Å; N83-E85 PolarHBondContact ND2-OE1 2.71Å; N83-E85 PolarHBondContact O-N 2.88Å
86A92.6Very high84.7Confident10 Ų1079.3 Ų79.38%0.08338%0.379CS..EExtended strand (participates in β ladder)trans-102.4144169.800000110.6V50 F52 I65 M78 K79V50-A86 HydrophobicContact CB-CB 3.98Å; V50-A86 HydrophobicContact CG1-CB 4.47Å; V50-A86 PolarHBondContact O-N 2.79Å; F52-A86 HydrophobicContact CE2-CB 4.2Å; I65-A86 HydrophobicContact CD1-CB 3.37Å; M78-A86 HydrophobicContact CB-CB 4.23Å; M78-A86 HydrophobicContact CE-CB 3.58Å; M78-A86 HydrophobicContact SD-CB 4.15Å; K79-A86 WeakPolarHBondContact O-CA 3.4Å
87F92.4Very high83.5Confident66 Ų6680.7 Ų80.729%0.28938%0.383SS..EExtended strand (participates in β ladder)trans-141.4156.1176.154.6-90000110.9M78 K79 V89 T105M78-F87 CarbonylContact C-O 3.55Å; M78-F87 WeakPolarHBondContact CA-O 3.47Å; M78-F87 WeakPolarHBondContact CB-O 3.42Å; K79-F87 HydrophobicContact CB-CD2 4.32Å; K79-F87 HydrophobicContact CB-CE2 3.78Å; K79-F87 HydrophobicContact CB-CZ 3.92Å; K79-F87 HydrophobicContact CD-CE2 3.97Å; K79-F87 HydrophobicContact CD-CZ 3.88Å; K79-F87 HydrophobicContact CG-CE2 4.22Å; K79-F87 HydrophobicContact CG-CZ 3.97Å; K79-F87 PolarHBondContact N-O 2.96Å; K79-F87 PolarHBondContact O-N 3.31Å; F87-V89 HydrophobicContact CD2-CG2 3.95Å; F87-V89 HydrophobicContact CE2-CG2 3.68Å; F87-T105 HydrophobicContact CE2-CG2 3.76Å
88F92.8Very high82.5Confident80 Ų8087.3 Ų87.335%0.35141%0.411SS..EExtended strand (participates in β ladder)trans-79.6145.8170.9-65-76.3000110F48 I67 L76 M78F48-F88 HydrophobicContact CB-CE2 3.86Å; F48-F88 HydrophobicContact CD1-CE2 4.04Å; F48-F88 HydrophobicContact CD1-CZ 4.02Å; F48-F88 AromaticContact CD2-CE2 3.77Å; F48-F88 HydrophobicContact CD2-CE2 3.77Å; F48-F88 HydrophobicContact CD2-CZ 4.34Å; F48-F88 HydrophobicContact CE1-CZ 4.22Å; F48-F88 HydrophobicContact CE2-CE2 4.29Å; F48-F88 AromaticContact CG-CE2 3.63Å; F48-F88 HydrophobicContact CG-CE2 3.63Å; F48-F88 HydrophobicContact CG-CZ 4.09Å; F48-F88 HydrophobicContact CZ-CZ 4.46Å; I67-F88 HydrophobicContact CD1-CE1 3.67Å; I67-F88 HydrophobicContact CD1-CZ 4Å; L76-F88 HydrophobicContact CD1-CD1 4.07Å; L76-F88 HydrophobicContact CD1-CE1 4.18Å; L76-F88 HydrophobicContact CD2-CD1 4.2Å; L76-F88 HydrophobicContact CD2-CE1 3.51Å; L76-F88 HydrophobicContact CD2-CZ 4.19Å; L76-F88 HydrophobicContact CG-CD1 4.13Å; L76-F88 HydrophobicContact CG-CE1 3.74Å; M78-F88 HydrophobicContact CE-CD2 4.26Å; M78-F88 HydrophobicContact CE-CE2 3.93Å; M78-F88 HydrophobicContact CE-CZ 4.09Å; M78-F88 HydrophobicContact CG-CD1 3.62Å; M78-F88 HydrophobicContact CG-CE1 3.34Å; M78-F88 HydrophobicContact CG-CE2 4.33Å; M78-F88 HydrophobicContact CG-CG 4.22Å; M78-F88 HydrophobicContact CG-CZ 3.74Å; M78-F88 HydrophobicContact SD-CE1 4.07Å; M78-F88 HydrophobicContact SD-CE2 4.29Å; M78-F88 HydrophobicContact SD-CZ 3.83Å
89V90.2Very high81.7Confident36 Ų3691.4 Ų91.422%0.21843%0.432CS..  trans-114.1123.3175.6-177.40000107.3K79 F87 T105 I108K79-V89 HydrophobicContact CB-CG2 3.7Å; K79-V89 HydrophobicContact CD-CG2 3.97Å; F87-V89 HydrophobicContact CD2-CG2 3.95Å; F87-V89 HydrophobicContact CE2-CG2 3.68Å; V89-T105 HydrophobicContact CB-CG2 4.39Å; V89-T105 HydrophobicContact CG1-CG2 3.81Å; V89-T105 HydrophobicContact CG2-CG2 3.75Å; V89-I108 HydrophobicContact CB-CD1 3.88Å; V89-I108 HydrophobicContact CB-CG1 3.92Å; V89-I108 HydrophobicContact CG1-CG1 4.5Å; V89-I108 HydrophobicContact CG2-CD1 4.03Å; V89-I108 HydrophobicContact CG2-CG1 3.93Å
90E87.3Confident81.2Confident174 Ų17492.2 Ų92.281%0.81344%0.441SS*.  trans-115.9132.3174.8-173.4169.3-174.200107.7
91E84.4Confident80.8Confident135 Ų13596.3 Ų96.363%0.63148%0.476SS*.  trans-82.2118.5176.1-65.3-174.7170.800108.4
92T77.9Confident80.5Confident69 Ų69104.9 Ų104.942%0.42351%0.507SS..  trans-93.3122.1176.5-510000109.2E94 L99T92-E94 VanDerWaalsContact C-N 3.29Å; T92-E94 HydrophobicContact CG2-CB 4.05Å; T92-L99 HydrophobicContact CG2-CD1 4.34Å
93E73.6Confident80.4Confident197 Ų197106.6 Ų106.692%0.92152%0.515SS*.  trans-77.5-17.7176.1-62.2-175.4178.200112.6E95E93-E95 PolarHBondContact O-N 3.34Å; E93-E95 VanDerWaalsContact O-N 3.13Å
94E66.5Low80.3Confident117 Ų117106.6 Ų106.655%0.54753%0.526SS..  trans-82.193.4-174.4-58.1-169.6-170.300111.3T92 Y96 E97T92-E94 VanDerWaalsContact C-N 3.29Å; T92-E94 HydrophobicContact CG2-CB 4.05Å; E94-Y96 PolarHBondContact O-N 2.87Å; E94-E97 HydrophobicContact CB-CB 4.38Å; E94-E97 HydrophobicContact CB-CG 4.02Å; E94-E97 PolarHBondContact O-N 3.49Å; E94-E97 VanDerWaalsContact OE2-CD 3.24Å; E94-E97 WeakPolarHBondContact OE2-CG 3.41Å
95E63.9Low80.1Confident166 Ų166109.4 Ų109.478%0.77654%0.543SS*.THydrogen-bonded Turntrans-57.1-13174.1-167.8174.7-166.200113.4E93E93-E95 PolarHBondContact O-N 3.34Å; E93-E95 VanDerWaalsContact O-N 3.13Å
96Y58.1Low79.6Confident209 Ų209110 Ų11082%0.8255%0.554SS**THydrogen-bonded Turntrans-111.2-4.1-173.2-58.5-79.7000115.1E94 K98E94-Y96 PolarHBondContact O-N 2.87Å; Y96-K98 PolarHBondContact O-N 2.98Å
97E66.6Low79.2Confident108 Ų108112.6 Ų112.651%0.50557%0.57SS.*SBendtrans-76.5119.5167.3-74.8-163.614500108.6E94 L99E94-E97 HydrophobicContact CB-CB 4.38Å; E94-E97 HydrophobicContact CB-CG 4.02Å; E94-E97 PolarHBondContact O-N 3.49Å; E94-E97 VanDerWaalsContact OE2-CD 3.24Å; E94-E97 WeakPolarHBondContact OE2-CG 3.41Å; E97-L99 PolarHBondContact O-N 3.16Å
98K71.1Confident78.6Confident206 Ų206110.7 Ų110.790%0.89656%0.563SS**  trans-69.574178.4-171171.2-178.8179.70109.6Y96 P100Y96-K98 PolarHBondContact O-N 2.98Å; K98-P100 WeakPolarHBondContact O-CD 3.09Å
99L74Confident77.9Confident91 Ų91110.3 Ų110.348%0.47657%0.568SS.*  trans-63.8122.9172.9-69.7178.8000108.2T92 E97 A101T92-L99 HydrophobicContact CG2-CD1 4.34Å; E97-L99 PolarHBondContact O-N 3.16Å; L99-A101 PolarHBondContact O-N 3.13Å
100P82.1Confident77.1Confident49 Ų49112 Ų11232%0.31858%0.578SS.*  trans-56.3133.8175.9-23.931.8000111.2K98 Y102 L103K98-P100 WeakPolarHBondContact O-CD 3.09Å; P100-Y102 HydrophobicContact CB-CD1 3.47Å; P100-Y102 VanDerWaalsContact CB-CD1 3.47Å; P100-Y102 HydrophobicContact CB-CE1 3.11Å; P100-Y102 HydrophobicContact CB-CG 4.33Å; P100-Y102 HydrophobicContact CG-CE1 3.89Å; P100-Y102 PolarHBondContact O-N 3.33Å; P100-L103 HydrophobicContact CB-CG 4.49Å; P100-L103 HydrophobicContact CG-CD1 4.24Å; P100-L103 PolarHBondContact O-N 3.27Å
101A82Confident76Confident93 Ų93110 Ų11077%0.76957%0.569SS**THydrogen-bonded Turntrans-56.8-24.6-175.900000114L99 L103 A104L99-A101 PolarHBondContact O-N 3.13Å; A101-L103 VanDerWaalsContact C-N 3.29Å; A101-L103 PolarHBondContact O-N 3.47Å; A101-A104 PolarHBondContact O-N 3.47Å
102Y81.8Confident74.9Confident189 Ų189109.1 Ų109.174%0.74157%0.569SS**THydrogen-bonded Turntrans-74.8-1517770.4-96.5000113.9P100P100-Y102 HydrophobicContact CB-CD1 3.47Å; P100-Y102 VanDerWaalsContact CB-CD1 3.47Å; P100-Y102 HydrophobicContact CB-CE1 3.11Å; P100-Y102 HydrophobicContact CB-CG 4.33Å; P100-Y102 HydrophobicContact CG-CE1 3.89Å; P100-Y102 PolarHBondContact O-N 3.33Å
103L83.7Confident74Confident108 Ų108110.5 Ų110.557%0.56557%0.57SS**THydrogen-bonded Turntrans-94.9-18.6174.6-63.5-178.2000112.6P100 A101 T105P100-L103 HydrophobicContact CB-CG 4.49Å; P100-L103 HydrophobicContact CG-CD1 4.24Å; P100-L103 PolarHBondContact O-N 3.27Å; A101-L103 VanDerWaalsContact C-N 3.29Å; A101-L103 PolarHBondContact O-N 3.47Å; L103-T105 PolarHBondContact O-N 3.49Å
104A84.1Confident73Confident74 Ų74107.4 Ų107.461%0.61255%0.554SS**  trans-67.5132.6-179.200000111.4A101A101-A104 PolarHBondContact O-N 3.47Å
105T85.2Confident72.5Confident59 Ų59109.5 Ų109.536%0.36256%0.562SS.*  trans-144.3154.5-178.8-164.10000110.2K79 F87 V89 L103K79-T105 PolarHBondContact NZ-OG1 2.86Å; F87-T105 HydrophobicContact CE2-CG2 3.76Å; V89-T105 HydrophobicContact CB-CG2 4.39Å; V89-T105 HydrophobicContact CG1-CG2 3.81Å; V89-T105 HydrophobicContact CG2-CG2 3.75Å; L103-T105 PolarHBondContact O-N 3.49Å
106S82.3Confident72.1Confident74 Ų74109.7 Ų109.752%0.51756%0.56SS.*PPolyproline II helixtrans-65.2150.2175.277.70000111.3K79K79-S106 PolarHBondContact NZ-O 3.04Å; K79-S106 PolarHBondContact NZ-OG 2.93Å
107P83.1Confident71.8Confident64 Ų64107.8 Ų107.842%0.41656%0.558SS.*PPolyproline II helixtrans-54.5153.8173.4-25.334.1000112.5
108I80.8Confident71.5Confident27 Ų27109.4 Ų109.414%0.13857%0.569CS.*PPolyproline II helixtrans-71.4128.7169.1-64.7177.1000106.9V64 H77 K79 V89 T110V64-I108 HydrophobicContact CG1-CG2 3.84Å; V64-I108 HydrophobicContact CG2-CG2 3.81Å; H77-I108 HydrophobicContact CB-CD1 4.03Å; H77-I108 HydrophobicContact CB-CG2 4.43Å; K79-I108 HydrophobicContact CB-CG1 4.5Å; V89-I108 HydrophobicContact CB-CD1 3.88Å; V89-I108 HydrophobicContact CB-CG1 3.92Å; V89-I108 HydrophobicContact CG1-CG1 4.5Å; V89-I108 HydrophobicContact CG2-CD1 4.03Å; V89-I108 HydrophobicContact CG2-CG1 3.93Å; I108-T110 PolarHBondContact O-N 2.8Å
109P76.2Confident70.2Confident71 Ų71107.3 Ų107.346%0.46156%0.562SS.*  trans-62.4101.1177.8-2031.2000110.8F114P109-F114 HydrophobicContact CB-CE2 4.15Å; P109-F114 HydrophobicContact CB-CZ 4.15Å
110T73.6Confident68.7Low71 Ų71108.8 Ų108.844%0.43658%0.575SS.*  trans-71.3145.3170.9-37.90000109.4I108 D112 Q113I108-T110 PolarHBondContact O-N 2.8Å; T110-D112 PolarHBondContact O-N 3.17Å; T110-Q113 PolarHBondContact O-N 3.2Å
111E65Low67Low134 Ų134111.5 Ų111.563%0.62659%0.593SS**G310 helixtrans-54.8-25.1-176.9-63.4-162.5133.200113K385E111-K385 IonicContact OE1-NZ 2.96Å; E111-K385 PolarHBondContact OE1-NZ 3.03Å
112D61.7Low65Low116 Ų116114.4 Ų114.462%0.6260%0.595SS**G310 helixtrans-79.5-16.4179.9-58.5-39.3000115.3T110T110-D112 PolarHBondContact O-N 3.17Å
113Q58.5Low63.5Low98 Ų98111.3 Ų111.346%0.45860%0.595SS.*G310 helixtrans-79.6-19.7-177.7-75.2-172.946.800113.3T110 F115 K116T110-Q113 PolarHBondContact O-N 3.2Å; Q113-F115 PolarHBondContact O-N 2.76Å; Q113-K116 PolarHBondContact O-N 2.85Å
114F53.2Low61.6Low132 Ų132115.1 Ų115.158%0.57961%0.607SS**G310 helixtrans-64.7-24.2179.9-72.1-85.2000113.4P109 I118P109-F114 HydrophobicContact CB-CE2 4.15Å; P109-F114 HydrophobicContact CB-CZ 4.15Å; F114-I118 WeakPolarHBondContact O-CD1 3.46Å
115F55.5Low59.7Low160 Ų160116.9 Ų116.970%0.70262%0.615SS**G310 helixtrans-88.3-22.8-178.7-67.9-81.1000113.6Q113Q113-F115 PolarHBondContact O-N 2.76Å
116K55.6Low57.7Low170 Ų170119.8 Ų119.874%0.73964%0.637SS**THydrogen-bonded Turntrans-80.5-25.4-173-63.9-174.5-178.1-178.10114.1Q113Q113-K116 PolarHBondContact O-N 2.85Å
117H51.5Low55.8Low169 Ų169119.1 Ų119.178%0.78264%0.642SS**SBendtrans-90.3-7.8-179.1-166.3-86.1000114
118I59.9Low53.8Low142 Ų142122.6 Ų122.673%0.72866%0.657SS**SBendtrans-87.6-15.7-177.6-65.1175.7000112F114F114-I118 WeakPolarHBondContact O-CD1 3.46Å
119E45.3Very low52Low163 Ų163129 Ų12976%0.76269%0.687SS**  trans-117.544.6-170.8-61.2-166.816800114.9P121E119-P121 WeakPolarHBondContact O-CD 3.27Å
120T42.1Very low50.4Low122 Ų122137.2 Ų137.275%0.74871%0.708SS**  trans-117.981.4165.9-24.60000111.9L122T120-L122 PolarHBondContact O-N 2.97Å
121P45.6Very low48.6Very low106 Ų106139.7 Ų139.769%0.68873%0.726SS**  trans-77.3115.7164.52.815.2000109.2E119 V123E119-P121 WeakPolarHBondContact O-CD 3.27Å; P121-V123 PolarHBondContact O-N 3.4Å
122L41.1Very low47.5Very low154 Ų154137 Ų13781%0.80673%0.727SS**  trans-37.698.8157.317668.3000112T120T120-L122 PolarHBondContact O-N 2.97Å
123V49.7Very low46.7Very low124 Ų124140.4 Ų140.475%0.75274%0.739SS**  trans-110.9100.5162.8178.90000108P121 S125P121-V123 PolarHBondContact O-N 3.4Å; V123-S125 PolarHBondContact O-N 2.74Å
124K42.9Very low46.1Very low188 Ų188140.3 Ų140.382%0.81775%0.749SS**  trans-62.2116158.5-71.1174.6173.7177.50107.8
125S44.8Very low45.7Very low111 Ų111138.7 Ų138.778%0.77675%0.754SS**  trans-145.9118.4153.1-168.40000110.9V123V123-S125 PolarHBondContact O-N 2.74Å
126S42.8Very low44.9Very low119 Ų119137.9 Ų137.983%0.83276%0.757SS**  trans-61.4143.1170.8155.20000112.2
127G42Very low44.5Very low60 Ų60135.2 Ų135.262%0.61976%0.755SS**  trans105.2113.4137.800000117.8
128N41.8Very low44Very low137 Ų137131.4 Ų131.473%0.73375%0.747SS**  trans87.694.9138.4-75.534.6000120.3
129E42.4Very low42.9Very low161 Ų161132.6 Ų132.675%0.75275%0.749SS**  59.1117.2126.952.4-136.763.100124.3
130R43.3Very low42.4Very low244 Ų244130.1 Ų130.192%0.92175%0.746SS**  trans91.8123.2138.3-98.9-174-161.7147.46.8120.2
131P37Very low42.6Very low124 Ų124131.7 Ų131.781%0.80575%0.749SS**  trans-105156.5-17640.2-32.1000113.2
132A40Very low42.1Very low78 Ų78134.9 Ų134.965%0.64575%0.754SS**  trans-171.1126.2149.800000111.8
133Q46.1Very low41.9Very low187 Ų187133.1 Ų133.187%0.87476%0.755SS**  trans62.2135.5130.7-56.5170.431.200117.2
134S45.7Very low41.3Very low96 Ų96136 Ų13667%0.67176%0.76SS**  cis-178.4157.314.847.10000107
135S43.8Very low41.2Very low98 Ų98131.1 Ų131.169%0.68576%0.755SS**  trans56.6137.1142.767.30000118.2
136D40Very low40.6Very low142 Ų142131.5 Ų131.576%0.75975%0.752SS**  cis175.3155.826.8-132.3-28.2000109.4
137V47.4Very low40.3Very low114 Ų114135.7 Ų135.769%0.69176%0.756SS**  trans55.6128.5152.8-115.90000124.9
138S40.5Very low39.9Very low89 Ų89137.7 Ų137.762%0.62276%0.756SS**  106.8111.4126-61.70000121.2
139H36.6Very low40Very low167 Ų167140 Ų14077%0.77376%0.763SS**  70111.6123.6-74.9-77.6000122.2
140T34.9Very low39.8Very low112 Ų112138.5 Ų138.569%0.68777%0.77SS**  59.7103115.1-42.60000118.8
141L46.3Very low39.7Very low155 Ų155132 Ų13281%0.81276%0.761SS**  177.4148.3105.2-115.5-164.4000112
142E35.3Very low40.2Very low173 Ų173132.8 Ų132.881%0.80876%0.764SS**  trans-45.9142.2163.3-68.1-162.6108.700113.9
143S37.1Very low40.5Very low117 Ų117138.6 Ų138.682%0.81878%0.775SS**  trans-159.9124.6135.2-151.70000110.7A145S143-A145 PolarHBondContact O-N 3.16Å
144E36.3Very low40.3Very low184 Ų184140 Ų14086%0.8678%0.778SS**  trans-52.3122.6172.6-63.317797.700111.5
145A40.5Very low40.1Very low86 Ų86145.3 Ų145.371%0.71179%0.789SS**  trans-118.296.3164.200000109.2S143 F147S143-A145 PolarHBondContact O-N 3.16Å; A145-F147 PolarHBondContact O-N 2.83Å; A145-F147 VanDerWaalsContact O-N 3.15Å
146V33.2Very low40.1Very low119 Ų119149.5 Ų149.572%0.72180%0.795SS**  trans-32.7109.7159.2173.90000111.7T148V146-T148 HydrophobicContact CG1-CG2 3.87Å
147F35.8Very low40Very low207 Ų207154.6 Ų154.691%0.90880%0.803SS**  trans-102.692.2158.2-104.6-87.8000108.9A145A145-F147 PolarHBondContact O-N 2.83Å; A145-F147 VanDerWaalsContact O-N 3.15Å
148T34.6Very low39.9Very low102 Ų102159.5 Ų159.563%0.62681%0.809SS**  trans-88.2151.8160.847.30000109.2V146V146-T148 HydrophobicContact CG1-CG2 3.87Å
149Q42.5Very low40Very low186 Ų186167.2 Ų167.287%0.86983%0.825SS**  trans84.7101168.2-50.4-176.1-14.300117.1
150S38.9Very low40.4Very low128 Ų128168.8 Ų168.890%0.89583%0.83SS**  -168.6149.610556.10000112.1
151S42.3Very low41Very low107 Ų107173.1 Ų173.175%0.74884%0.839SS**  trans-105.7128.7-159.146.40000111.1
152V47.6Very low40.3Very low142 Ų142172.1 Ų172.186%0.86184%0.843SS**  trans-140.686.7162.8-76.10000113.2
153K45.5Very low41Very low200 Ų200173.7 Ų173.787%0.8785%0.847SS**  47.2102.2129.1-65.7179.1173.4170.80119.5K155K153-K155 PolarHBondContact O-N 3.04Å
154K41.3Very low41.3Very low217 Ų217176 Ų17694%0.94385%0.845SS**  trans-44.1115.6145.9-79.9173.7169.1166.50111.3
155K42.5Very low41.9Very low207 Ų207175 Ų17590%0.985%0.845SS**  trans-104.1101.7167-164.9165.4177.8176.60111.6K153K153-K155 PolarHBondContact O-N 3.04Å
156K43.2Very low41.9Very low185 Ų185176.7 Ų176.780%0.80484%0.843SS**  trans-61.3126.4172.9-179.3171.7179.3173.30111.7R158K156-R158 PolarHBondContact O-N 2.78Å
157R38.2Very low42.6Very low250 Ų250182 Ų18294%0.94385%0.85SS**  trans-60.9108.3172.4-155172.2166.4-168.5-3.9109.6
158R44.5Very low43.1Very low216 Ų216179.1 Ų179.182%0.81584%0.837SS**  trans-105.1116.8170.7-89.7178.488.6177.36109.8K156K156-R158 PolarHBondContact O-N 2.78Å
159R42.6Very low43.7Very low251 Ų251181.3 Ų181.395%0.94784%0.84SS**  trans-53.2128.6159.9-76.2173.4163.6-177.6-6109
160K45.5Very low43.7Very low201 Ų201179.7 Ų179.787%0.87483%0.833SS**  trans-122.8135.3164.7-104.6-177.8175.1-179.40110
161K46.7Very low44Very low203 Ų203181.9 Ų181.988%0.88383%0.829SS**  trans-84.2131.2-164.1179.4163.9176.8176.60109.8
162C32.7Very low44Very low133 Ų133181 Ų18190%0.89983%0.828SS**  trans-64.8131.9167-96.60000109.3
163K49.8Very low43.7Very low206 Ų206179.2 Ų179.290%0.89683%0.828SS**  trans-108116.3173.2-161.6162.7177.4-179.80107.3
164Q42.6Very low43.7Very low165 Ų165175.1 Ų175.177%0.77183%0.825SS**  trans-49.3132.9166.9177.6-179.218.400111.6
165D48.7Very low43.9Very low163 Ų163170.6 Ų170.687%0.87282%0.817SS**  trans-147150.9149.2-142.4-64.4000109.8
166N41.6Very low43.9Very low123 Ų123167.2 Ų167.266%0.65881%0.814SS**  trans-120.2149.6-152.5-128.5-51.8000109.5
167R47.7Very low44.1Very low231 Ų231163 Ų16387%0.87281%0.813SS**  trans137.3141.2152.5-84.9-178.5158.3179.8-4.8110.2
168K46.1Very low45.1Very low146 Ų146159.9 Ų159.964%0.63581%0.809SS**  cis-178.3135.1-9.4172.7169.5-178.6-151.60104
169E46.8Very low45.6Very low148 Ų148156.9 Ų156.969%0.69281%0.81SS**  trans63.9137.6147.1-146.9153.796.300116.1
170E43.1Very low46.1Very low152 Ų152151.4 Ų151.471%0.7180%0.804SS**  cis-166.914545.3-166.3179.6110.500110.1
171Q45.3Very low46.1Very low173 Ų173145 Ų14581%0.80880%0.795SS**  trans27.6147.2147.3-61.2176.71900121.2
172A42Very low46.1Very low89 Ų89142.6 Ų142.674%0.73679%0.792SS**  cis-168.7161.314.900000111.1
173A41.5Very low47.3Very low105 Ų105142.6 Ų142.687%0.86879%0.787SS**  trans79.414814900000121.2
174S46.1Very low47.4Very low114 Ų114135.8 Ų135.880%0.79778%0.776SS**  trans-115.5172.2-145.149.50000114.5
175P44.1Very low48Very low121 Ų121134.6 Ų134.679%0.78678%0.779SS**  trans-106.8169-166.940.1-31.1000114.6
176V43.3Very low48Very low136 Ų136132.3 Ų132.382%0.82478%0.776SS**  trans174.7105.3155.51440000107.2
177A46.4Very low48.5Very low96 Ų96131.6 Ų131.679%0.79378%0.781SS**  83.911390.300000114.6
178E59.8Low48.9Very low185 Ų185126.9 Ų126.986%0.86477%0.773SS**  trans-146.8110.7172.843-163105.700104.8
179D54.6Low49.8Very low154 Ų154126.9 Ų126.982%0.82478%0.78SS**  75.2111.973.2-155.239.2000115.3
180V54.3Low50.1Low135 Ų135125.9 Ų125.982%0.81878%0.775SS**  trans-9.4145.5159.1173.60000121
181G45.4Very low50.5Low67 Ų67126.8 Ų126.869%0.69178%0.777SS**  trans12899.1152.600000112.4
182D46.9Very low50.3Low153 Ų153129.7 Ų129.782%0.81878%0.78SS**  69.6120.766.7-158.740.5000116.8
183V57.9Low50.4Low132 Ų132129.1 Ų129.180%0.878%0.776SS**  trans70.9133.5152.1149.60000122.6
184G51.3Low50.7Low64 Ų64133 Ų13366%0.6678%0.776SS**  trans134.184.8158.800000114.3
185V54.3Low50.4Low139 Ų139131.7 Ų131.784%0.84277%0.772SS**  66.6132.284.1-168.10000115.6
186S48.5Very low50.3Low115 Ų115130 Ų13080%0.80477%0.769SS**  trans85.5155.3155.6-131.70000117.9
187S54.2Low50.4Low108 Ų108135.6 Ų135.676%0.75578%0.775SS**  cis-178.5158.4-27.6175.80000105.9
188D54Low50.3Low132 Ų132134.9 Ų134.971%0.70678%0.777SS**  trans-34.5150.1177.4-156.320.6000119.4
189D65.5Low49.3Very low147 Ų147131.4 Ų131.479%0.78677%0.773SS**  trans-169.5161.6149.7-117-62.7000113.3
190E53.6Low49Very low126 Ų126128.9 Ų128.959%0.58977%0.768SS**  trans-122.6171.2-142.933.8-17970.400112.5
191K52Low48.2Very low172 Ų172130 Ų13075%0.74877%0.769SS**  trans93.7123.4156.1-49.8178.6-178153.20119.5
192R40.9Very low48.3Very low233 Ų233131.7 Ų131.788%0.87978%0.776SS**  134.4103.8104.9-163.1165.8-176.9177.10.2115.5
193A43.6Very low47.9Very low77 Ų77130 Ų13064%0.63678%0.776SS**  72.7150128.600000123.2
194Q47.7Very low47.7Very low186 Ų186131.3 Ų131.387%0.86978%0.778SS**  trans89.7141.2155.4-40.7-161.420.200115.7
195A40.7Very low47.4Very low88 Ų88135.7 Ų135.773%0.72778%0.779SS**  cis-175.1147.7-25.100000105.2
196A41.9Very low47.1Very low86 Ų86135.7 Ų135.771%0.71177%0.77SS**  trans67.3116.7148.900000121.7
197R45.5Very low47.2Very low252 Ų252138.4 Ų138.495%0.95177%0.77SS**  62.7132.1125.6-68.6178.2176.9158.7-0.9120.2
198G42.7Very low46.9Very low81 Ų81139.1 Ų139.184%0.83577%0.765SS**  trans138.3102.6136.300000115.2
199S39.6Very low46.4Very low113 Ų113143.2 Ų143.279%0.7977%0.772SS**  trans-76.9143172.7-1750000112
200S49.1Very low45Very low101 Ų101145.2 Ų145.271%0.70677%0.774SS**  155.6113.6128.361.90000114.8
201N37.7Very low44.2Very low159 Ų159148 Ų14885%0.8579%0.787SS**  40.8125.3128.6-49.8-9.3000122.6
202A47.1Very low43.4Very low101 Ų101144 Ų14484%0.83578%0.779SS**  trans168.5102.5132.300000109.8
203S38.1Very low43.3Very low118 Ų118138.4 Ų138.483%0.82578%0.775SS**  69.1103.690.7-1770000117.1
204L52.9Low43.1Very low160 Ų160141.7 Ų141.784%0.83878%0.781SS**  trans-167.6102.2142.7-140.5144.8000108.5
205K46.4Very low42.5Very low156 Ų156140.1 Ų140.168%0.67877%0.772SS**  48.2135.9106.2-80.3-172158.5-1240114.2
206E47.1Very low42.3Very low139 Ų139143.6 Ų143.665%0.6577%0.773SS**  cis-159.9149.88-100.9154.5158.400103.3
207E50.6Low42.3Very low172 Ų172144 Ų14480%0.80477%0.77SS**  176.9149.584.8-121.6148.2115.400108.8
208D48.2Very low42.1Very low122 Ų122135.6 Ų135.665%0.65276%0.762SS**  trans-113.1133.5-151.7-154.7-51.6000110.9
209Y43.6Very low42.2Very low219 Ų219139.2 Ų139.286%0.85976%0.762SS**  trans-141.190.4157.9-51.9-71.3000109.5
210K36.5Very low42.6Very low188 Ų188141.4 Ų141.482%0.81777%0.766SS**  trans-60.3139.3170.1-95.5-160.5177.9-167.60114.9
211E36.3Very low42.6Very low185 Ų185145.3 Ų145.386%0.86477%0.766SS**  -169.4153.6124.9-126.6-162.483.600109.9
212P36.2Very low43.7Very low89 Ų89143.7 Ų143.758%0.57876%0.764SS**  -111.5136.3-101.425.2-7.2000113.8L214P212-L214 PolarHBondContact O-N 2.96Å
213S37Very low44.3Very low114 Ų114145.6 Ų145.680%0.79776%0.76SS**  trans-70.6108.115541.90000109.9
214L40.5Very low45.6Very low147 Ų147144.6 Ų144.677%0.7775%0.752SS**  trans-102.3104.6158-78.3153.9000105.9P212P212-L214 PolarHBondContact O-N 2.96Å
215F35.9Very low45.7Very low152 Ų152144.8 Ų144.867%0.66775%0.754SS**  72117.382.9-85.2-62.2000113.8
216H35.9Very low46.4Very low161 Ų161139.4 Ų139.475%0.74574%0.744SS**  trans70.3139.5154.6-49.4-51.9000115.4
217S40.7Very low46.5Very low94 Ų94140.6 Ų140.666%0.65775%0.754SS**  cis-163.1165.9-3.5-87.80000104.6D219S217-D219 PolarHBondContact O-N 2.84Å; S217-D219 VanDerWaalsContact O-N 3.09Å
218G41.7Very low46.4Very low77 Ų77143.8 Ų143.879%0.79476%0.759SS**  trans-54.1112.5-169.700000115.4
219D44.7Very low46.1Very low156 Ų156143.3 Ų143.383%0.83477%0.765SS**  trans-103.7104.2166.7-71.3-33.7000108.8S217 Y221S217-D219 PolarHBondContact O-N 2.84Å; S217-D219 VanDerWaalsContact O-N 3.09Å; D219-Y221 PolarHBondContact O-N 2.94Å
220N49.1Very low45.9Very low160 Ų160139.2 Ų139.286%0.85677%0.765SS**  trans-63.2114171.5-72.3-34.9000109P222N220-P222 WeakPolarHBondContact O-CD 3.43Å
221Y47.8Very low46.4Very low183 Ų183137.3 Ų137.372%0.71876%0.763SS**  trans-73.9118.4175.7-147-97.5000109D219 L223 S224D219-Y221 PolarHBondContact O-N 2.94Å; Y221-L223 HydrophobicContact CD1-CB 4.35Å; Y221-L223 PolarHBondContact O-N 3.48Å; Y221-S224 PolarHBondContact O-N 2.76Å
222P61.6Low46.5Very low125 Ų125136.7 Ų136.781%0.81276%0.76SS**THydrogen-bonded Turntrans-72.813.1-173.428.1-33.8000114.9N220N220-P222 WeakPolarHBondContact O-CD 3.43Å
223L59.3Low46.9Very low141 Ų141139 Ų13974%0.73877%0.773SS**THydrogen-bonded Turntrans-139.720.3178.7-63.3173.9000112.4Y221 D225Y221-L223 HydrophobicContact CD1-CB 4.35Å; Y221-L223 PolarHBondContact O-N 3.48Å; L223-D225 PolarHBondContact O-N 3.18Å
224S65.3Low47Very low96 Ų96139.8 Ų139.867%0.67177%0.773SS**  trans-79.7109.3168.2-168.40000108Y221 G226Y221-S224 PolarHBondContact O-N 2.76Å; S224-G226 PolarHBondContact O-N 2.88Å
225D55.8Low47.3Very low164 Ų164143 Ų14388%0.87778%0.777SS**  trans-66.852.6177.4-65.6-34.1000112.7L223L223-D225 PolarHBondContact O-N 3.18Å
226G60.3Low47.5Very low44 Ų44141.9 Ų141.945%0.45479%0.785SS.*  trans-83.9113.4173.900000110.3S224 W228S224-G226 PolarHBondContact O-N 2.88Å; G226-W228 VanDerWaalsContact O-CD1 3.24Å; G226-W228 PolarHBondContact O-N 3.32Å
227D49.8Very low48Very low163 Ų163143 Ų14387%0.87279%0.791SS**  trans-40.4115.2172.8-69.7-50.4000113.3
228W48.9Very low48.2Very low240 Ų240142.4 Ų142.491%0.90979%0.791SS**  trans-115.9116.5162.7-71.8100.3000109.7G226 P230G226-W228 VanDerWaalsContact O-CD1 3.24Å; G226-W228 PolarHBondContact O-N 3.32Å; W228-P230 WeakPolarHBondContact O-CD 3.48Å
229S42Very low48.3Very low112 Ų112144.5 Ų144.578%0.78379%0.788SS**  trans-68124.9171.1-62.80000110.1
230P38.6Very low48.6Very low132 Ų132142 Ų14286%0.85778%0.782SS**  trans-85.2114.6177.2-6.524.3000110.9W228W228-P230 WeakPolarHBondContact O-CD 3.48Å
231L46.5Very low48.9Very low149 Ų149140 Ų14078%0.7878%0.778SS**  trans-129.8120.8164.6-110.5153.4000108.8
232E39.4Very low49.1Very low171 Ų171141.2 Ų141.280%0.79979%0.787SS**  trans56.996.3163.3-76.2171.8129.400118.9
233T44.2Very low49Very low138 Ų138140.3 Ų140.385%0.84778%0.783SS**  trans-157120.5135.4-30000111.7
234T38.6Very low48.3Very low131 Ų131140.5 Ų140.580%0.80479%0.785SS**  trans-84.1103.7-177.3-56.70000111.3
235Y46.4Very low48.3Very low213 Ų213140.8 Ų140.884%0.83579%0.787SS**  trans-149.3131.6155.3-77.6-76.4000109.8Q237Y235-Q237 PolarHBondContact O-N 2.83Å
236P41.4Very low48.3Very low130 Ų130140.4 Ų140.484%0.84478%0.78SS**  trans-82105.7-175.530.5-29.8000110.7
237Q45.1Very low48.2Very low185 Ų185145.3 Ų145.386%0.86480%0.795SS**  trans-88123.4173.6-167.5166.9-43.100110.8Y235Y235-Q237 PolarHBondContact O-N 2.83Å
238A45Very low48.6Very low81 Ų81144.5 Ų144.567%0.66979%0.786SS**  trans-66.4129.1-17500000113.7C240A238-C240 PolarHBondContact O-N 2.95Å
239V43.7Very low48.8Very low121 Ų121138.3 Ų138.373%0.73378%0.775SS**  trans27.479147.3-152.20000117.7
240C51.4Low49.1Very low102 Ų102140.9 Ų140.969%0.68977%0.772SS**  trans-82.8138.4154.6-76.10000109.9A238 K242A238-C240 PolarHBondContact O-N 2.95Å; C240-K242 PolarHBondContact O-N 3.39Å
241P56.7Low49.6Very low120 Ų120141.1 Ų141.178%0.77977%0.773SS**  trans-58.4123.6169.8-13.726.8000108.4S243P241-S243 VanDerWaalsContact C-N 3.33Å; P241-S243 PolarHBondContact O-N 3.17Å
242K51Low49.7Very low208 Ų208138.1 Ų138.190%0.90476%0.764SS**  trans-61.997.5170-80.5-174.4167.582.90108C240C240-K242 PolarHBondContact O-N 3.39Å
243S59.5Low49.8Very low105 Ų105139.5 Ų139.573%0.73477%0.771SS**  trans-70123157.6-670000107.1P241 S245P241-S243 VanDerWaalsContact C-N 3.33Å; P241-S243 PolarHBondContact O-N 3.17Å; S243-S245 PolarHBondContact O-N 3.44Å
244D45.7Very low49.7Very low146 Ų146136.6 Ų136.678%0.78176%0.756SS**  trans-67.4105.9177.8-170.13.4000109.1
245S63.8Low50.5Low102 Ų102138.7 Ų138.771%0.71376%0.762SS**  trans-126.3130167.140.20000106.4S243S243-S245 PolarHBondContact O-N 3.44Å
246E55.5Low51Low156 Ų156136.5 Ų136.573%0.72976%0.763SS**  trans78.978.8-177.7-68-168132.700117.5E248E246-E248 HydrophobicContact CB-CG 4.23Å; E246-E248 HydrophobicContact CG-CG 4.33Å; E246-E248 PolarHBondContact O-N 3.36Å
247L59.3Low51.5Low146 Ų146140.5 Ų140.576%0.76476%0.762SS**  trans-76.481.9133.8-115.4166.4000107.8V249L247-V249 HydrophobicContact CD2-CG2 4.04Å; L247-V249 PolarHBondContact O-N 3.31Å
248E57.5Low52Low146 Ų146137.1 Ų137.168%0.68276%0.758SS**  trans-62.589.7155.7-73.5-165.5134.300107.4E246 K250E246-E248 HydrophobicContact CB-CG 4.23Å; E246-E248 HydrophobicContact CG-CG 4.33Å; E246-E248 PolarHBondContact O-N 3.36Å; E248-K250 VanDerWaalsContact C-N 3.31Å; E248-K250 PolarHBondContact O-N 2.71Å
249V52.8Low52.7Low111 Ų111140 Ų14067%0.67376%0.758SS**  trans-69.497165179.90000105.8L247 P251L247-V249 HydrophobicContact CD2-CG2 4.04Å; L247-V249 PolarHBondContact O-N 3.31Å; V249-P251 VanDerWaalsContact O-CD 3.3Å; V249-P251 WeakPolarHBondContact O-CD 3.31Å; V249-P251 VanDerWaalsContact O-N 3.08Å
250K49.4Very low53.8Low166 Ų166138.6 Ų138.672%0.72275%0.751SS**  trans-49.7120.5167.5-67.9-159.282.4174.90107.7E248 S252E248-K250 VanDerWaalsContact C-N 3.31Å; E248-K250 PolarHBondContact O-N 2.71Å; K250-S252 PolarHBondContact O-N 2.88Å
251P49.3Very low54.6Low137 Ų137138.7 Ų138.789%0.8974%0.741SS**  trans-75.778.3175.630.3-30.7000107.7V249V249-P251 VanDerWaalsContact O-CD 3.3Å; V249-P251 WeakPolarHBondContact O-CD 3.31Å; V249-P251 VanDerWaalsContact O-N 3.08Å
252S47.6Very low55.7Low85 Ų85138 Ų13859%0.59473%0.729SS**  trans-118.5105.2170.427.80000108K250 S254K250-S252 PolarHBondContact O-N 2.88Å; S252-S254 PolarHBondContact O-N 2.79Å
253E41.4Very low57.3Low201 Ų201133.3 Ų133.394%0.93971%0.711SS**SBendtrans40.177154.4-66.9-176.1141.100116.6
254S43.4Very low58.3Low76 Ų76136.8 Ų136.853%0.53171%0.708SS.*  trans-147.373.4154.5176.40000110.1S252 L256 R257S252-S254 PolarHBondContact O-N 2.79Å; S254-L256 PolarHBondContact O-N 3.26Å; S254-R257 WeakPolarHBondContact OG-CB 3.34Å
255L54.6Low59.9Low176 Ų176133.3 Ų133.392%0.92169%0.692SS**THydrogen-bonded Turntrans-65.87.8174.4-112.2169.5000114.2
256L57Low60.2Low167 Ų167141 Ų14187%0.87471%0.705SS**THydrogen-bonded Turntrans-141.124.4-169.9-68.1177.6000115.2S254S254-L256 PolarHBondContact O-N 3.26Å
257R52.7Low61.3Low214 Ų214138 Ų13881%0.80872%0.716SS**  trans-124.5113.9178.2-73.9-156.4167.71540.3115.6S254S254-R257 WeakPolarHBondContact OG-CB 3.34Å
258S55.9Low62.5Low113 Ų113132.7 Ų132.779%0.7970%0.697SS**  trans62.293.4150.854.10000118.1
259E57.9Low63.7Low141 Ų141134.6 Ų134.666%0.65970%0.703SS**  trans-44.7135.4154.4-172.7177.7170.200111.1H261 T273E259-H261 PolarHBondContact O-N 3.01Å; E259-T273 HydrophobicContact CG-CG2 4.3Å; E259-T273 WeakPolarHBondContact OE1-CG2 3.05Å
260P67.6Low65.1Low92 Ų92132 Ų13260%0.59769%0.688SS**  trans-61.7126-179.724.9-32.8000109.5M262 T273P260-M262 PolarHBondContact O-N 2.86Å; P260-T273 WeakPolarHBondContact O-CG2 3.27Å; P260-T273 PolarHBondContact O-OG1 3.08Å
261H68.6Low66.6Low104 Ų104130.7 Ų130.748%0.48169%0.685SS.*SBendtrans-63.9-6.4-174.4-16723.6000114.1E259 S272 T273 K274E259-H261 PolarHBondContact O-N 3.01Å; H261-S272 VanDerWaalsContact O-CA 3.29Å; H261-S272 WeakPolarHBondContact O-CA 3.39Å; H261-T273 WeakPolarHBondContact CA-OG1 3.46Å; H261-T273 PolarHBondContact O-N 3.17Å; H261-T273 PolarHBondContact O-OG1 2.81Å; H261-K274 WeakPolarHBondContact CE1-CD 3.48Å; H261-K274 WeakPolarHBondContact CE1-CE 3.41Å; H261-K274 VanDerWaalsContact CE1-CG 3.43Å; H261-K274 WeakPolarHBondContact CE1-CG 3.41Å; H261-K274 WeakPolarHBondContact ND1-CE 3.34Å
262M80.1Confident67.9Low107 Ų107127.5 Ų127.553%0.52767%0.666SS.*EExtended strand (participates in β ladder)trans-138.8122.9179.1-154.190.872.600108.9P260 P270 E271P260-M262 PolarHBondContact O-N 2.86Å; M262-P270 HydrophobicContact CG-CB 3.95Å; M262-P270 HydrophobicContact SD-CB 4Å; M262-E271 CarbonylContact C-O 3.55Å; M262-E271 WeakPolarHBondContact CA-O 3.39Å
263E83.9Confident68.8Low109 Ų109124.9 Ų124.951%0.50965%0.647SS.*EExtended strand (participates in β ladder)trans-103.1137.9169.9-176175176.200109E271 T273E263-E271 PolarHBondContact N-O 3Å; E263-E271 PolarHBondContact O-N 2.72Å; E263-T273 HydrophobicContact CB-CG2 4.04Å
264W81.2Confident69.8Low178 Ų178122.3 Ų122.367%0.67463%0.632SS**  trans-120.4112.7174-80.464.7000108.4P270W264-P270 HydrophobicContact CD2-CB 4.25Å; W264-P270 HydrophobicContact CH2-CG 4.09Å; W264-P270 HydrophobicContact CZ2-CB 3.76Å; W264-P270 HydrophobicContact CZ2-CG 3.54Å
265T79.1Confident70.3Confident73 Ų73124.9 Ų124.945%0.44865%0.645SS.*  trans-88.9137.6169.1370000109.8G267 G268T265-G267 PolarHBondContact O-N 3.43Å; T265-G267 VanDerWaalsContact O-N 3.16Å; T265-G268 PolarHBondContact O-N 2.83Å
266W69.4Low70.1Confident264 Ų264122.2 Ų122.2100%164%0.636SS**THydrogen-bonded Turntrans-56.3121.1176.8-77.4105.1000110.7
267G78.6Confident69.6Low92 Ų92124.2 Ų124.295%0.94864%0.637SS**THydrogen-bonded Turntrans87.61.4-177.200000115.2T265T265-G267 PolarHBondContact O-N 3.43Å; T265-G267 VanDerWaalsContact O-N 3.16Å
268G83.7Confident69.3Low35 Ų35124.4 Ų124.436%0.36164%0.638SS.*SBendtrans-109.8167.7175.500000113.5T265T265-G268 PolarHBondContact O-N 2.83Å
269F82.9Confident68.4Low185 Ų185127.1 Ų127.181%0.81164%0.638SS**  trans-78.8155.5166.4-70.6-80.8000110.2E271F269-E271 PolarHBondContact O-N 3.25Å
270P83.6Confident67.8Low57 Ų57129.7 Ų129.737%0.3764%0.642SS.*  trans-49.5127171.110.6-24.7000112.6M262 W264M262-P270 HydrophobicContact CG-CB 3.95Å; M262-P270 HydrophobicContact SD-CB 4Å; W264-P270 HydrophobicContact CD2-CB 4.25Å; W264-P270 HydrophobicContact CH2-CG 4.09Å; W264-P270 HydrophobicContact CZ2-CB 3.76Å; W264-P270 HydrophobicContact CZ2-CG 3.54Å
271E79.3Confident66.8Low138 Ų138134.9 Ų134.965%0.64565%0.651SS**EExtended strand (participates in β ladder)trans-113132.6172.3-68-167.5162.800110.6M262 E263 F269M262-E271 CarbonylContact C-O 3.55Å; M262-E271 WeakPolarHBondContact CA-O 3.39Å; E263-E271 PolarHBondContact N-O 3Å; E263-E271 PolarHBondContact O-N 2.72Å; F269-E271 PolarHBondContact O-N 3.25Å
272S78.1Confident65.9Low71 Ų71136.8 Ų136.850%0.49767%0.665SS.*EExtended strand (participates in β ladder)trans-80.7128.8175.767.70000110.9H261 K274H261-S272 VanDerWaalsContact O-CA 3.29Å; H261-S272 WeakPolarHBondContact O-CA 3.39Å; S272-K274 PolarHBondContact O-N 3Å
273T65.3Low64.4Low30 Ų30140.8 Ų140.818%0.18468%0.675CS.*SBendtrans-69.89.7-178.138.80000115.4E259 P260 H261 E263 V275E259-T273 HydrophobicContact CG-CG2 4.3Å; E259-T273 WeakPolarHBondContact OE1-CG2 3.05Å; P260-T273 WeakPolarHBondContact O-CG2 3.27Å; P260-T273 PolarHBondContact O-OG1 3.08Å; H261-T273 WeakPolarHBondContact CA-OG1 3.46Å; H261-T273 PolarHBondContact O-N 3.17Å; H261-T273 PolarHBondContact O-OG1 2.81Å; E263-T273 HydrophobicContact CB-CG2 4.04Å; T273-V275 PolarHBondContact O-N 3.25Å; T273-V275 VanDerWaalsContact O-N 3.12Å
274K64Low63.5Low146 Ų146143.5 Ų143.564%0.63569%0.688SS**  trans-88.673.3175.4-71.6-171.3-173.8164.10111.8H261 S272 T276H261-K274 WeakPolarHBondContact CE1-CD 3.48Å; H261-K274 WeakPolarHBondContact CE1-CE 3.41Å; H261-K274 VanDerWaalsContact CE1-CG 3.43Å; H261-K274 WeakPolarHBondContact CE1-CG 3.41Å; H261-K274 WeakPolarHBondContact ND1-CE 3.34Å; S272-K274 PolarHBondContact O-N 3Å; K274-T276 VanDerWaalsContact C-N 3.31Å; K274-T276 PolarHBondContact O-N 3.45Å; K274-T276 VanDerWaalsContact O-N 3.11Å
275V52.9Low62.5Low131 Ų131140.1 Ų140.179%0.79469%0.689SS**  trans-81.279.7163.8-172.90000109.1T273 K277T273-V275 PolarHBondContact O-N 3.25Å; T273-V275 VanDerWaalsContact O-N 3.12Å; V275-K277 PolarHBondContact O-N 3.49Å
276T49.7Very low61.8Low120 Ų120148.6 Ų148.674%0.73671%0.712SS**  trans-83.8107152.154.40000107.4K274 R278K274-T276 VanDerWaalsContact C-N 3.31Å; K274-T276 PolarHBondContact O-N 3.45Å; K274-T276 VanDerWaalsContact O-N 3.11Å; T276-R278 PolarHBondContact O-N 3.46Å
277K46.2Very low61.9Low209 Ų209142 Ų14291%0.90970%0.701SS**  trans-59.482.6166.3-168.4-176.9-175.8-178.40108.7V275V275-K277 PolarHBondContact O-N 3.49Å
278R46.5Very low61.5Low217 Ų217141.8 Ų141.882%0.81969%0.691SS**  trans-116.8103.2171.1-152.5171.6-164.31573.1107.7T276 R280T276-R278 PolarHBondContact O-N 3.46Å; R278-R280 PolarHBondContact O-N 3Å; R278-R280 VanDerWaalsContact O-N 3.15Å
279E38.6Very low61.1Low170 Ų170146.1 Ų146.179%0.79471%0.71SS**  trans-21.1106.4159.9-167.6166.7-161.100112
280R45.2Very low60.6Low196 Ų196142.7 Ų142.774%0.7470%0.699SS**  trans-92.193.6177.3-80.4-166.4-118.8156.7-2.2109.2R278 Y283R278-R280 PolarHBondContact O-N 3Å; R278-R280 VanDerWaalsContact O-N 3.15Å; R280-Y283 HydrophobicContact CB-CD2 4.44Å; R280-Y283 HydrophobicContact CG-CD2 3.62Å; R280-Y283 HydrophobicContact CG-CE2 3.89Å
281Y46.7Very low60.3Low200 Ų200145.5 Ų145.578%0.78472%0.716SS**SBendtrans-99.3137.9139.1-74.8-89.5000105.9
282D49.2Very low60.1Low145 Ų145143.3 Ų143.378%0.77571%0.713SS**  trans68.572.7178.6-58.8-40.5000117.9
283Y49.3Very low60.2Low191 Ų191142 Ų14275%0.74970%0.704SS**  trans-112.590.9150.5-95-98.1000109R280R280-Y283 HydrophobicContact CB-CD2 4.44Å; R280-Y283 HydrophobicContact CG-CD2 3.62Å; R280-Y283 HydrophobicContact CG-CE2 3.89Å
284H63Low60.9Low166 Ų166149.1 Ų149.177%0.76974%0.735SS**  trans-66.8124.5155.4-86.8-79.6000107.8R286H284-R286 PolarHBondContact O-N 2.97Å; H284-R286 VanDerWaalsContact O-N 3.09Å
285P61.1Low61.7Low107 Ų107148.5 Ų148.570%0.69574%0.739SS**  trans-59.2119.2172.124.3-31.2000108.2T287P285-T287 VanDerWaalsContact C-N 3.33Å; P285-T287 PolarHBondContact O-N 3.31Å
286R64.2Low62.9Low251 Ų251143.2 Ų143.295%0.94771%0.707SS**  trans-69.395.9169.4-116.3-173.4-178.2171.71107.1H284 A288H284-R286 PolarHBondContact O-N 2.97Å; H284-R286 VanDerWaalsContact O-N 3.09Å; R286-A288 PolarHBondContact O-N 2.96Å
287T72.8Confident64.3Low124 Ų124146.4 Ų146.476%0.76171%0.713SS**  trans-69.9110.6169.4-50.90000108.1P285P285-T287 VanDerWaalsContact C-N 3.33Å; P285-T287 PolarHBondContact O-N 3.31Å
288A69.6Low65.7Low88 Ų88144 Ų14473%0.72770%0.703SS**  trans-88.2113.6169.500000108.6R286 I290R286-A288 PolarHBondContact O-N 2.96Å; A288-I290 PolarHBondContact O-N 3.11Å
289T74.9Confident67.1Low127 Ų127141.3 Ų141.378%0.77969%0.693SS**  trans-80.4108.1174.1-50.60000108.8
290I71.9Confident68.9Low113 Ų113139.2 Ų139.258%0.57969%0.691SS**PPolyproline II helixtrans-84.1117.6170-57.8174.3000107.2A288 P292A288-I290 PolarHBondContact O-N 3.11Å; I290-P292 WeakPolarHBondContact O-CD 3.47Å
291T77Confident70.2Confident116 Ų116137 Ų13771%0.71269%0.693SS**PPolyproline II helixtrans-74118.7173.1-30.50000108.3S293T291-S293 PolarHBondContact O-N 3.12Å
292P76.9Confident71.6Confident92 Ų92131.3 Ų131.360%0.59768%0.68SS**PPolyproline II helixtrans-64.2126.217925.1-31.4000109.3I290I290-P292 WeakPolarHBondContact O-CD 3.47Å
293S78.5Confident72.3Confident43 Ų43128.4 Ų128.430%0.30167%0.671SS.*  trans-127.7168.7173.697.10000110T291 N295 T296 R299T291-S293 PolarHBondContact O-N 3.12Å; S293-N295 PolarHBondContact O-N 3.12Å; S293-N295 PolarHBondContact OG-N 3.34Å; S293-N295 PolarHBondContact OG-OD1 3.32Å; S293-T296 PolarHBondContact N-OG1 3.48Å; S293-T296 PolarHBondContact O-N 3.3Å; S293-T296 VanDerWaalsContact O-N 3.09Å; S293-T296 PolarHBondContact O-OG1 3.19Å; S293-R299 PolarHBondContact O-NH1 3.14Å
294E80.2Confident73.2Confident180 Ų180125.4 Ų125.484%0.84166%0.664SS**THydrogen-bonded Turntrans-59.2-25.217761.3-179.7169.900113.1R299E294-R299 PolarHBondContact O-NH2 3.34Å
295N81Confident72.9Confident132 Ų132123.4 Ų123.471%0.70666%0.659SS**THydrogen-bonded Turntrans-89.5-4.8178.174.229.5000114.6S293S293-N295 PolarHBondContact O-N 3.12Å; S293-N295 PolarHBondContact OG-N 3.34Å; S293-N295 PolarHBondContact OG-OD1 3.32Å
296T78.8Confident72.7Confident21 Ų21121.3 Ų121.313%0.12965%0.647CS.*  trans-87.9134.4-179.471.70000110.8S293 F298S293-T296 PolarHBondContact N-OG1 3.48Å; S293-T296 PolarHBondContact O-N 3.3Å; S293-T296 VanDerWaalsContact O-N 3.09Å; S293-T296 PolarHBondContact O-OG1 3.19Å; T296-F298 VanDerWaalsContact C-N 3.31Å
297H79.4Confident72.3Confident186 Ų186115 Ų11586%0.86163%0.631SS**SBendtrans-77.7-16.4175.8-67.5-63.9000113.6R299H297-R299 PolarHBondContact O-N 3.39Å
298F74.6Confident71.5Confident159 Ų159114.3 Ų114.370%0.69762%0.622SS**  trans-87.7105.3178.3-61.1-81.6000109.1T296T296-F298 VanDerWaalsContact C-N 3.31Å
299R76.1Confident70.9Confident161 Ų161120.7 Ų120.761%0.60863%0.627SS**  trans-104.6136.2169.5-57.1-150.9-176.4-68.7-3.3108.8S293 E294 H297 I301S293-R299 PolarHBondContact O-NH1 3.14Å; E294-R299 PolarHBondContact O-NH2 3.34Å; H297-R299 PolarHBondContact O-N 3.39Å; R299-I301 PolarHBondContact O-N 3.22Å
300V76Confident69.9Low126 Ų126123.3 Ų123.376%0.76463%0.631SS**  trans-66.9118.6171.2179.20000106.7P302V300-P302 VanDerWaalsContact O-CD 3.29Å; V300-P302 WeakPolarHBondContact O-CD 3.24Å
301I73Confident69Low150 Ų150122.7 Ų122.777%0.76963%0.632SS**  trans-78.6113170.3-58174.2000105.5R299 S303R299-I301 PolarHBondContact O-N 3.22Å; I301-S303 PolarHBondContact O-N 3.48Å
302P75.4Confident67.5Low80 Ų80126.1 Ų126.152%0.51964%0.64SS.*  trans-62.6124.2174.725.2-30.3000108.3V300V300-P302 VanDerWaalsContact O-CD 3.29Å; V300-P302 WeakPolarHBondContact O-CD 3.24Å
303S65.7Low66Low84 Ų84130.4 Ų130.459%0.58765%0.649SS**  trans-62.4141.2169.4-54.50000108.6I301 D305 S306I301-S303 PolarHBondContact O-N 3.48Å; S303-D305 PolarHBondContact O-N 3.31Å; S303-S306 PolarHBondContact O-N 2.88Å; S303-S306 PolarHBondContact O-OG 2.97Å
304E67.3Low64.3Low128 Ų128135.7 Ų135.760%0.59867%0.674SS**Hα-helixtrans-49.4-31.7-179.9-67168.8139.200112.1S306 L307 I308E304-S306 PolarHBondContact O-N 3.4Å; E304-S306 VanDerWaalsContact O-N 3.15Å; E304-L307 PolarHBondContact O-N 2.92Å; E304-L307 VanDerWaalsContact O-N 3.17Å; E304-I308 WeakPolarHBondContact O-CD1 3.36Å; E304-I308 VanDerWaalsContact O-CG1 3.3Å; E304-I308 WeakPolarHBondContact O-CG1 3.33Å; E304-I308 PolarHBondContact O-N 2.88Å
305D57.1Low62.4Low123 Ų123131.3 Ų131.366%0.65867%0.669SS**Hα-helixtrans-60.3-21.9175.3-67.4-26.5000115.5S303S303-D305 PolarHBondContact O-N 3.31Å
306S57.2Low60.6Low63 Ų63131.3 Ų131.344%0.44167%0.673SS.*Hα-helixtrans-84.6-24.5177.960.30000113.6S303 E304S303-S306 PolarHBondContact O-N 2.88Å; S303-S306 PolarHBondContact O-OG 2.97Å; E304-S306 PolarHBondContact O-N 3.4Å; E304-S306 VanDerWaalsContact O-N 3.15Å
307L55.3Low58.9Low118 Ų118137.7 Ų137.762%0.61871%0.712SS**Hα-helixtrans-79.2-25.3172-88.6158.7000112.1E304 R309E304-L307 PolarHBondContact O-N 2.92Å; E304-L307 VanDerWaalsContact O-N 3.17Å; L307-R309 VanDerWaalsContact C-N 3.32Å; L307-R309 PolarHBondContact O-N 3.28Å
308I56Low57.3Low111 Ų111136.9 Ų136.957%0.56971%0.709SS**THydrogen-bonded Turntrans-75.9-18.2-177.1-60.7164.4000112.3E304E304-I308 WeakPolarHBondContact O-CD1 3.36Å; E304-I308 VanDerWaalsContact O-CG1 3.3Å; E304-I308 WeakPolarHBondContact O-CG1 3.33Å; E304-I308 PolarHBondContact O-N 2.88Å
309R56Low55.9Low222 Ų222136.2 Ų136.284%0.83871%0.712SS**THydrogen-bonded Turntrans-94.8-8.6-177.2-68.2-175.275.9-178.53.4115.6L307L307-R309 VanDerWaalsContact C-N 3.32Å; L307-R309 PolarHBondContact O-N 3.28Å
310E54.6Low54.7Low182 Ų182134.5 Ų134.585%0.8572%0.72SS**THydrogen-bonded Turntrans-109.4-6.2176.9-63.7-163.7159.900113.6
311V52.1Low53.3Low100 Ų100132.7 Ų132.761%0.60671%0.709SS**  trans-113.659.9175.8-175.50000109.3K313V311-K313 VanDerWaalsContact C-N 3.34Å
312E47.3Very low52.3Low188 Ų188131 Ų13188%0.87971%0.709SS**  trans-104.256.8162.6-158.8179.6179.600108.3
313K44.9Very low51.2Low181 Ų181131.6 Ų131.679%0.78771%0.712SS**SBendtrans-161.3112.9166.1-104.9169.7-176.5177.70106.4V311V311-K313 VanDerWaalsContact C-N 3.34Å
314D41.9Very low50.9Low154 Ų154134.8 Ų134.882%0.82472%0.721SS**SBendtrans77.498.4173.2-60.6-28.9000118.4
315A40.3Very low50.4Low89 Ų89134.1 Ų134.174%0.73673%0.725SS**  trans0.2123.3148.400000118.8
316T43.1Very low50.7Low131 Ų131137.3 Ų137.380%0.80473%0.733SS**  174.6127.7101.537.60000108.3E318T316-E318 PolarHBondContact O-N 2.94Å
317V43.9Very low50.6Low155 Ų155139.7 Ų139.794%0.93975%0.747SS**  trans-76.399.2178.8176.80000108.2
318E45.7Very low50.5Low170 Ų170143.2 Ų143.279%0.79476%0.757SS**  trans-108.7136.9162.8-75-153.714700110.4T316 T320T316-E318 PolarHBondContact O-N 2.94Å; E318-T320 PolarHBondContact O-N 3.29Å
319D44.7Very low50.4Low144 Ų144143.7 Ų143.777%0.7777%0.768SS**  trans-67.683.9-172.6-169.121.5000111.5T321D319-T321 PolarHBondContact O-N 3.34Å; D319-T321 PolarHBondContact O-OG1 3.03Å
320T52.1Low50.3Low125 Ų125145 Ų14577%0.76777%0.773SS**  trans-71.995.8174.513.50000110.8E318E318-T320 PolarHBondContact O-N 3.29Å
321T46Very low50.1Low89 Ų89141 Ų14155%0.54677%0.771SS.*  trans-82.6128.4174.86.60000111D319 T323D319-T321 PolarHBondContact O-N 3.34Å; D319-T321 PolarHBondContact O-OG1 3.03Å; T321-T323 PolarHBondContact O-N 2.96Å
322C50.8Low49.5Very low113 Ų113143.7 Ų143.776%0.76478%0.781SS**  trans-66.1111.8-178.8-136.90000111.7I324C322-I324 PolarHBondContact O-N 3.42Å
323T53.8Low49Very low93 Ų93140.4 Ų140.457%0.57178%0.778SS**  trans-81.5105.8174.557.90000110.3T321 V325T321-T323 PolarHBondContact O-N 2.96Å; T323-V325 PolarHBondContact O-N 3.2Å
324I58.9Low49.1Very low151 Ų151139.2 Ų139.277%0.77477%0.773SS**  trans-72.695.5166.6-60.9174.1000107.7C322 K326C322-I324 PolarHBondContact O-N 3.42Å; I324-K326 PolarHBondContact O-N 3.42Å
325V57.4Low48.9Very low115 Ų115140.8 Ų140.870%0.69778%0.775SS**  trans-80.2110174.6-179.50000108.7T323 P327T323-V325 PolarHBondContact O-N 3.2Å; V325-P327 WeakPolarHBondContact O-CD 3.29Å
326K62.3Low49Very low189 Ų189144.2 Ų144.282%0.82278%0.78SS**PPolyproline II helixtrans-63.1118.9170.8-172.2172.5-178.4170.90109I324 K328I324-K326 PolarHBondContact O-N 3.42Å; K326-K328 PolarHBondContact O-N 3.37Å
327P56.4Low48.6Very low114 Ų114142.9 Ų142.974%0.7478%0.776SS**PPolyproline II helixtrans-65.8125.8-179.424.7-31.9000110.2V325V325-P327 WeakPolarHBondContact O-CD 3.29Å
328K53.2Low48.4Very low191 Ų191142.7 Ų142.783%0.8377%0.77SS**PPolyproline II helixtrans-79126.9170.6-173167.2-178.4157.90109K326 R330K326-K328 PolarHBondContact O-N 3.37Å; K328-R330 PolarHBondContact O-N 2.98Å
329P53.1Low48.1Very low122 Ų122139 Ų13979%0.79277%0.769SS**PPolyproline II helixtrans-57.6124.5173.7-19.429.7000109.8A331P329-A331 PolarHBondContact O-N 2.99Å
330R53.5Low47.8Very low248 Ų248136.4 Ų136.494%0.93677%0.767SS**PPolyproline II helixtrans-79.3119.1171.3-71.2-176178.5166.2-0.6108.4K328K328-R330 PolarHBondContact O-N 2.98Å
331A50.7Low47.1Very low99 Ų99136 Ų13682%0.81877%0.769SS**PPolyproline II helixtrans-68.2137.2167.700000109.6P329 C333P329-A331 PolarHBondContact O-N 2.99Å; A331-C333 PolarHBondContact O-N 3.33Å; A331-C333 VanDerWaalsContact O-N 3.12Å
332L40.1Very low46.8Very low156 Ų156136.6 Ų136.682%0.81777%0.773SS**  trans-58.9108.6179.4-16993.1000110.6K334L332-K334 PolarHBondContact O-N 3.42Å
333C36.8Very low46.3Very low120 Ų120139.5 Ų139.581%0.81178%0.775SS**  trans-75.3112.8167.2-171.80000108.2A331 Q335A331-C333 PolarHBondContact O-N 3.33Å; A331-C333 VanDerWaalsContact O-N 3.12Å; C333-Q335 PolarHBondContact O-N 2.93Å
334K46.6Very low45.8Very low155 Ų155142.4 Ų142.467%0.67479%0.786SS**  trans-68.7111.9171.1-65178.9179.2-178.50107.8L332 L336L332-K334 PolarHBondContact O-N 3.42Å; K334-L336 PolarHBondContact O-N 3.26Å
335Q36.9Very low44.8Very low187 Ų187140.4 Ų140.487%0.87478%0.784SS**  trans-65.5112.3162.6-83.9-173.6-17.300108.3C333C333-Q335 PolarHBondContact O-N 2.93Å
336L42.9Very low43.8Very low162 Ų162144.2 Ų144.285%0.84879%0.794SS**  trans-104.1100.8152.9-91.1164.6000106.1K334K334-L336 PolarHBondContact O-N 3.26Å
337S35.2Very low42.5Very low103 Ų103140.5 Ų140.572%0.7279%0.791SS**  trans-79116162.250.80000107.8
338D39.6Very low41.6Very low151 Ų151140.7 Ų140.781%0.80779%0.793SS**  trans-133115156-104.3-30.5000109.6
339A39.6Very low41.1Very low92 Ų92139.7 Ų139.776%0.7680%0.795SS**  trans45.9119.1142.800000121.6
340A37.5Very low40.6Very low90 Ų90143.1 Ų143.174%0.74480%0.801SS**  103.1115.9122.500000119.2
341S38.8Very low39.8Very low115 Ų115135.7 Ų135.780%0.80479%0.793SS**  trans81.1143.1145.8-56.60000118.3
342T39.1Very low39.2Very low103 Ų103135.6 Ų135.663%0.63278%0.784SS**  cis176.7134.1-18.3-840000102.3
343E40.3Very low38.9Very low173 Ų173136.5 Ų136.581%0.80878%0.784SS**  trans66.6147164.1-69.9164.1179.800118
344L43.5Very low39.2Very low154 Ų154139.1 Ų139.181%0.80679%0.788SS**  cis-170.9151.9-11.6-115.3163.9000104.6
345P36.8Very low38.7Very low110 Ų110136.7 Ų136.771%0.71479%0.791SS**  trans-107.8147.3-173.336.9-26000114.1
346E37.4Very low38.9Very low195 Ų195133.4 Ų133.491%0.91179%0.788SS**  trans-164.3148.4156.4-126.1177.8118.300115.8
347S35.6Very low38.9Very low110 Ų110132.5 Ų132.577%0.76978%0.783SS**  trans91.2112.7163.678.40000120.7
348P36.2Very low39.5Very low119 Ų119134.7 Ų134.777%0.77379%0.786SS**  trans-101.5160.114735.8-25.8000110.5
349L42.5Very low39.7Very low169 Ų169135.1 Ų135.189%0.88579%0.788SS**  trans161.7116149.6-88.1172.2000109.9
350E42.6Very low39.7Very low194 Ų194134.6 Ų134.691%0.90778%0.784SS**  173.7121.1127.7-101.8-170.312100111.6
351A37.4Very low40.1Very low92 Ų92138.1 Ų138.176%0.7679%0.791SS**  trans-121.9152.5149.800000105.1
352P38.2Very low40.2Very low97 Ų97137.5 Ų137.563%0.6378%0.784SS**  -158.21558434.5-11.5000118.1
353Q33.8Very low40.4Very low176 Ų176138.7 Ų138.782%0.82279%0.79SS**  trans52.7119.7130.3-55.1167.534.300121.3
354I42.5Very low40.5Very low175 Ų175136.1 Ų136.190%0.89779%0.789SS**  trans-148.4138.3132.4-44.9178.9000110.6
355S37.5Very low40.2Very low104 Ų104133.4 Ų133.473%0.72778%0.783SS**  trans-83.1-178.8-166.7-440000117.1
356S40.2Very low40.5Very low117 Ų117133.5 Ų133.582%0.81878%0.783SS**  trans105.8139.4151.479.70000115.8
357L43.7Very low40.6Very low143 Ų143129.9 Ų129.975%0.74978%0.78SS**  cis175.7124-4.517381.6000106.4
358L46.6Very low40.7Very low150 Ų150129.2 Ų129.279%0.78578%0.781SS**  trans55.8138.1149.7-44.7168000118.5
359D43.6Very low40.8Very low159 Ų159133.3 Ų133.385%0.8579%0.789SS**  -174.215164.3-169.535.1000109.9
360A40.2Very low40.9Very low81 Ų81129.8 Ų129.867%0.66979%0.785SS**  trans-132138.3-178.300000109.7
361D46.2Very low40.7Very low165 Ų165126.8 Ų126.888%0.88278%0.782SS**  trans-159.2143.8151.1-117.2-26.7000112.2
362P40.7Very low41.2Very low102 Ų102128.2 Ų128.266%0.66279%0.786SS**  trans-112.7154.1-169.539.5-28.6000116.4
363V44Very low41Very low127 Ų127132.5 Ų132.577%0.7780%0.798SS**  trans40.1135.5132-171.90000118.3
364P40.5Very low41.3Very low119 Ų119130 Ų13077%0.77380%0.797SS**  -154.6157.966.138.4-14.2000121.8
365S38.3Very low40.8Very low98 Ų98130 Ų13069%0.68579%0.791SS**  trans-52.3177.7156.5540000113.4
366P42.2Very low40.7Very low112 Ų112131.3 Ų131.373%0.72780%0.797SS**  cis-148.8-177.223.640.2-17.5000116.4
367S39Very low40.2Very low119 Ų119129.9 Ų129.983%0.83279%0.792SS**  165.1138.3124-70.60000112.6
368A38.5Very low40Very low96 Ų96127.5 Ų127.579%0.79379%0.793SS**  trans-87.3155.1-173.600000113.1
369E39.2Very low39.5Very low204 Ų204129.9 Ų129.995%0.95380%0.797SS**  trans-156.4134.4146.2-119.1173.7154.600111.3
370A43.5Very low38.9Very low95 Ų95129.2 Ų129.279%0.78579%0.793SS**  trans-90162.3-171.700000112.9
371P38.8Very low38.6Very low131 Ų131130 Ų13085%0.85179%0.794SS**  trans-96.2151.5-175.136.4-30.6000113.4
372S47.3Very low38Very low122 Ų122128.3 Ų128.385%0.85379%0.792SS**  trans-108.1131.1173.446.80000111.9
373E35.5Very low37.9Very low187 Ų187130.3 Ų130.387%0.87480%0.802SS**  trans-70.7160.6173-74.1-179.598.800113.1
374P39.3Very low37.4Very low123 Ų123134.4 Ų134.480%0.79981%0.81SS**  -144.7132.8115.333.1-15.8000116.3
375K31.2Very low37.4Very low176 Ų176137 Ų13777%0.76581%0.809SS**  trans24.1140.3139.3-165.2174.7-175.2172.50120.5
376P36.4Very low37.2Very low132 Ų132142.7 Ų142.786%0.85782%0.821SS**  trans-131.7161131.434.4-20.1000114.7
377A30.2Very low36.8Very low86 Ų86139.8 Ų139.871%0.71181%0.811SS**  trans-117.6133.1-179.200000110.4
378A39Very low36.8Very low93 Ų93140 Ų14077%0.76980%0.802SS**  trans-175.5122.1157.300000107.1
379K36.5Very low36.5Very low201 Ų201140.5 Ų140.587%0.87480%0.795SS**  42.1122.581.3-59.2-178-178.8176.70110.9
380D31.1Very low36.4Very low145 Ų145137.4 Ų137.478%0.77578%0.775SS**  cis-174.2161.935.5-150.6-39.4000110.5
381S32.2Very low35.9Very low98 Ų98139.2 Ų139.269%0.68577%0.771SS**  trans67.4119.2150.9-72.20000123.6
382P34.9Very low35.8Very low129 Ų129139.4 Ų139.484%0.83876%0.758SS**  trans-99.7119.7164.534.5-24.6000112.5
383T38.7Very low35.2Very low143 Ų143140.9 Ų140.988%0.87776%0.757SS**  trans-76.5117.1168.110.70000110.2K385T383-K385 PolarHBondContact O-N 3.29Å
384K32.6Very low35.3Very low214 Ų214138.3 Ų138.393%0.9375%0.749SS**  trans-66.597.3174.9-76.3173.2173.3166.10111.2
385K41.6Very low35.2Very low173 Ų173138.4 Ų138.475%0.75275%0.751SS**  trans-105.3129.5160.6-136.4172.3-179.9179.70107.9E111 T383 G387E111-K385 IonicContact OE1-NZ 2.96Å; E111-K385 PolarHBondContact OE1-NZ 3.03Å; T383-K385 PolarHBondContact O-N 3.29Å; K385-G387 VanDerWaalsContact C-N 3.33Å; K385-G387 PolarHBondContact O-N 3.37Å
386K34.6Very low35.1Very low218 Ų218138.3 Ų138.395%0.94876%0.758SS**  trans-75.182-174.6-69.7171.5176.9172.50109.6
387G33.8Very low34.9Very low50 Ų50140.5 Ų140.552%0.51576%0.762SS.*  trans-86.7145166.800000111K385 V389K385-G387 VanDerWaalsContact C-N 3.33Å; K385-G387 PolarHBondContact O-N 3.37Å; G387-V389 PolarHBondContact O-N 2.95Å; G387-V389 VanDerWaalsContact O-N 3.14Å
388L38.7Very low34.9Very low123 Ų123139.6 Ų139.664%0.64476%0.761SS**  trans-7991.2177-166.381.9000108.6W390L388-W390 PolarHBondContact O-N 3.47Å
389V32Very low34.6Very low107 Ų107143 Ų14365%0.64877%0.766SS**  trans-73.2122177.1179.60000109.9G387 L391G387-V389 PolarHBondContact O-N 2.95Å; G387-V389 VanDerWaalsContact O-N 3.14Å; V389-L391 HydrophobicContact CG1-CD1 4Å; V389-L391 PolarHBondContact O-N 3.47Å
390W36.4Very low34.4Very low139 Ų139144.3 Ų144.353%0.52777%0.766SS.*  trans-81.6101.2169.9-91.390.1000110.4F52 L388F52-W390 HydrophobicContact CD1-CZ2 4.31Å; F52-W390 AromaticContact CD1-NE1 4Å; F52-W390 HydrophobicContact CE1-CZ2 4.49Å; F52-W390 AromaticContact CE1-NE1 3.42Å; L388-W390 PolarHBondContact O-N 3.47Å
391L33.2Very low34.6Very low133 Ų133143 Ų14370%0.69677%0.767SS**  trans-91113.5155.6-90.2105.2000108.6V389 N393V389-L391 HydrophobicContact CG1-CD1 4Å; V389-L391 PolarHBondContact O-N 3.47Å; L391-N393 PolarHBondContact O-N 2.99Å
392K36.5Very low34.6Very low135 Ų135146 Ų14659%0.58777%0.773SS**  trans-79.8101.8178.1-168.8155.8-178.2175.90110.4N394K392-N394 VanDerWaalsContact CE-OD1 3.32Å; K392-N394 WeakPolarHBondContact CE-OD1 3.5Å
393N35.6Very low34.8Very low154 Ų154145.2 Ų145.282%0.82477%0.771SS**  trans-85.8104.4158.1-72.8-19.8000107.7L391L391-N393 PolarHBondContact O-N 2.99Å
394N37.4Very low34.6Very low132 Ų132141.3 Ų141.371%0.70676%0.759SS**PPolyproline II helixtrans-73128.7167.6-105.69.1000109.4K392 L396K392-N394 VanDerWaalsContact CE-OD1 3.32Å; K392-N394 WeakPolarHBondContact CE-OD1 3.5Å; N394-L396 PolarHBondContact O-N 3.39Å
395C36.2Very low34.7Very low126 Ų126142 Ų14285%0.85176%0.757SS**PPolyproline II helixtrans-58.3129.6167-88.80000109.9L397C395-L397 PolarHBondContact O-N 3.03Å
396L29.4Very low34.4Very low174 Ų174140 Ų14091%0.91176%0.755SS**PPolyproline II helixtrans-58.7120.9167.4-67161.7000109.5N394N394-L396 PolarHBondContact O-N 3.39Å
397L33.3Very low34.6Very low177 Ų177138 Ų13893%0.92775%0.748SS**  trans-115.1105.3158.7-142.984.3000108C395C395-L397 PolarHBondContact O-N 3.03Å
398G29.9Very low34.7Very low68 Ų68139.4 Ų139.470%0.70176%0.763SS**  trans83.546.8132.400000120.4R400G398-R400 PolarHBondContact O-N 3.38Å
399D31.9Very low34.3Very low164 Ų164139.6 Ų139.688%0.87777%0.773SS**  trans-81.590.4156-80.3-18.5000109.7
400R33.2Very low34.5Very low229 Ų229140.9 Ų140.986%0.86478%0.781SS**  trans-117.176.4164.1-158.5179.9-70.5-145.51.9108.9G398 I402G398-R400 PolarHBondContact O-N 3.38Å; R400-I402 PolarHBondContact O-N 3Å
401C34.8Very low34.2Very low118 Ų118139.8 Ų139.880%0.79780%0.795SS**  trans-65.8113.3163-67.80000108.9
402I31.4Very low34.3Very low160 Ų160145.1 Ų145.182%0.82181%0.806SS**  trans-82.3108.3163.2-64.5-174.6000106.6R400R400-I402 PolarHBondContact O-N 3Å
403S40Very low34.3Very low112 Ų112141.9 Ų141.978%0.78381%0.811SS**  trans-134113.5153.566.50000108
404G33.4Very low34.5Very low61 Ų61139.4 Ų139.463%0.62980%0.803SS**  trans-72.6172173.100000112.7
405Y36Very low34.1Very low229 Ų229139.2 Ų139.290%0.89881%0.807SS**  trans87.785.3173.7-66.6-80.8000117.6
406D34.3Very low34Very low132 Ų132144 Ų14471%0.70681%0.807SS**  59.1133.4116.9-125.9-12.7000121.9
407H39Very low34.1Very low174 Ų174144 Ų14481%0.80680%0.802SS**  trans68.7115.6166.2-69.9-82.5000120.9
408G35.6Very low33.9Very low80 Ų80143 Ų14383%0.82580%0.797SS**  trans122.8109.7137.700000117
409C30.6Very low34.1Very low127 Ų127148.9 Ų148.986%0.85881%0.809SS**  trans-53.8147.5172.4-60.30000114.8
410V36.1Very low34.1Very low134 Ų134146.6 Ų146.681%0.81280%0.801SS**  157122.1114.6167.50000109.8R412V410-R412 PolarHBondContact O-N 3.48Å
411S30.2Very low34.2Very low116 Ų116143.3 Ų143.381%0.81180%0.801SS**  trans-58122.5179.7-450000114.2
412R36.3Very low34.1Very low245 Ų245142.2 Ų142.293%0.92580%0.795SS**  trans-148.2121.8147.3-71.7-164.1-179.7-166.2-0.2108.9V410V410-R412 PolarHBondContact O-N 3.48Å
413G35.6Very low34.2Very low68 Ų68140.3 Ų140.370%0.70180%0.795SS**PPolyproline II helixtrans-68.7154.2-179.900000112.6
414P40.8Very low34.1Very low101 Ų101138.8 Ų138.866%0.65679%0.79SS**PPolyproline II helixtrans-87.8118.8-176.533.2-30.4000111.6
415T28.7Very low34.3Very low128 Ų128147.8 Ų147.879%0.78581%0.805SS**PPolyproline II helixtrans-67.6128.3153.9-42.50000107.7
416W33.3Very low34.4Very low226 Ų226140.1 Ų140.186%0.85680%0.795SS**  trans-114.9124.9169.6-73.6108000111.2
417Q31.2Very low34.7Very low174 Ų174139.7 Ų139.781%0.81380%0.8SS**  trans-66.6137.8-179.3-143.794.40.900110.9
418L29.6Very low34.8Very low157 Ų157137.9 Ų137.982%0.82280%0.796SS**  trans-66.7129.2164.8-90.3106.4000110.1T420L418-T420 HydrophobicContact CD2-CG2 4.37Å
419M33.9Very low34.8Very low191 Ų191138.3 Ų138.394%0.94179%0.791SS**  trans-114.3104.2156.7-120.7156.7175.300107
420T33.2Very low35.4Very low116 Ų116138.5 Ų138.571%0.71278%0.783SS**  trans-77.6124.9166.548.30000108.3L418L418-T420 HydrophobicContact CD2-CG2 4.37Å
421D33.9Very low35.1Very low160 Ų160140.8 Ų140.886%0.85678%0.782SS**  trans-139.9139.5144.4-156.44.1000110.1
422S32.7Very low35.5Very low96 Ų96142.5 Ų142.567%0.67177%0.771SS**  trans-103.3159.6-164.4-600000110.7
423S33.3Very low35.4Very low120 Ų120135.8 Ų135.884%0.83976%0.759SS**  trans84.3108.3162.790.30000116.8
424A37.7Very low35.4Very low80 Ų80139.1 Ų139.166%0.66176%0.76SS**  168.9119.4117.300000111.7
425R37.6Very low35Very low250 Ų250145.1 Ų145.194%0.94377%0.77SS**  trans60.7133.5139.4-53.2173.3-146.3-141.33.6118.2
426G38.1Very low35.3Very low68 Ų68143 Ų14370%0.70177%0.766SS**  cis-170168.63.300000107.6N428G426-N428 PolarHBondContact O-N 3Å
427P41.8Very low35.7Very low123 Ų123138 Ų13880%0.79976%0.762SS**  trans-100.687.4-158.736.1-28.1000111.7
428N40.2Very low35.8Very low136 Ų136133.2 Ų133.273%0.72776%0.759SS**SBendtrans-153.814.1170.7-90.8-35.3000116.5G426G426-N428 PolarHBondContact O-N 3Å
429A36.3Very low36.2Very low88 Ų88132 Ų13273%0.72776%0.759SS**  trans-140.8104.9164.400000107.7F431A429-F431 PolarHBondContact O-N 3.32Å
430L41.9Very low36.1Very low131 Ų131131.3 Ų131.369%0.68675%0.753SS**  trans-75.479.6169.5-68.4174.1000107.7W432L430-W432 HydrophobicContact CB-CZ2 4.27Å; L430-W432 HydrophobicContact CD1-CH2 4.44Å; L430-W432 HydrophobicContact CD1-CZ2 3.77Å; L430-W432 HydrophobicContact CG-CZ2 4.43Å; L430-W432 PolarHBondContact O-N 3Å
431F30.9Very low36.1Very low182 Ų182130.7 Ų130.780%0.79875%0.752SS**  trans-73.2116.5157.5-168.5-102.5000106.1A429 P433A429-F431 PolarHBondContact O-N 3.32Å; F431-P433 WeakPolarHBondContact O-CD 3.37Å
432W38.3Very low35.8Very low153 Ų153132 Ų13258%0.5875%0.746SS**  trans-94.897.5-179.9-6396.4000109.9N70 L430 L434N70-W432 WeakPolarHBondContact ND2-CH2 3.3Å; N70-W432 WeakPolarHBondContact ND2-CZ3 3.36Å; N70-W432 VanDerWaalsContact OD1-CE3 3.32Å; L430-W432 HydrophobicContact CB-CZ2 4.27Å; L430-W432 HydrophobicContact CD1-CH2 4.44Å; L430-W432 HydrophobicContact CD1-CZ2 3.77Å; L430-W432 HydrophobicContact CG-CZ2 4.43Å; L430-W432 PolarHBondContact O-N 3Å; W432-L434 PolarHBondContact O-N 3.21Å
433P35.1Very low35.9Very low103 Ų103134.6 Ų134.667%0.66975%0.75SS**  trans-77.6107.2159.831.6-30.1000107.5F431 W435F431-P433 WeakPolarHBondContact O-CD 3.37Å; P433-W435 PolarHBondContact O-N 3.15Å
434L34.3Very low35.8Very low139 Ų139137.9 Ų137.973%0.72875%0.745SS**  trans-67115.1-179.6-169.171.4000110.6W432W432-L434 PolarHBondContact O-N 3.21Å
435W32.9Very low35.7Very low227 Ų227142.1 Ų142.186%0.8675%0.751SS**  trans-65.9134.6172.3-179.4-78.5000111.4P433P433-W435 PolarHBondContact O-N 3.15Å
436A34.8Very low35.5Very low84 Ų84136.9 Ų136.969%0.69474%0.741SS**  trans-88.8131.7177.500000112.1
437P42Very low35.4Very low119 Ų119141.2 Ų141.277%0.77375%0.745SS**  trans-100.8113.2155.813.45.4000109.4T439P437-T439 PolarHBondContact O-N 3.43Å
438G32.6Very low35Very low74 Ų74143.6 Ų143.676%0.76375%0.745SS**  trans-73.6119.9173.400000111.8
439T38.9Very low35Very low133 Ų133143.5 Ų143.582%0.81674%0.744SS**  trans-162.6120.3148.3-35.10000109.4P437P437-T439 PolarHBondContact O-N 3.43Å
440Q30.9Very low35.1Very low175 Ų175144.2 Ų144.282%0.81874%0.74SS**  trans-68145171.6-85.4-162.4-9.300111.5
441P32.9Very low35.1Very low104 Ų104147.5 Ų147.568%0.67575%0.749SS**  trans-113.4119.4147.331.3-19.1000111.3I443P441-I443 PolarHBondContact O-N 3.46Å
442Y29.4Very low35.6Very low188 Ų188147.5 Ų147.574%0.73775%0.754SS**  trans-64.1107.5171.9-159-89.2000110.3R444Y442-R444 HydrophobicContact CD1-CG 3.82Å; Y442-R444 HydrophobicContact CE1-CG 3.66Å; Y442-R444 PolarHBondContact O-N 3.23Å
443I33.6Very low35.6Very low149 Ų149147 Ų14776%0.76476%0.762SS**  trans-85.795.9170.7-60.6178.6000108.8P441 Q445P441-I443 PolarHBondContact O-N 3.46Å; I443-Q445 PolarHBondContact O-N 3.47Å
444R31.9Very low35.9Very low190 Ų190152.5 Ų152.572%0.71777%0.77SS**  trans-68.3108.5161.7-88.4-165.4178.6-164.61.4109.2Y442 N446Y442-R444 HydrophobicContact CD1-CG 3.82Å; Y442-R444 HydrophobicContact CE1-CG 3.66Å; Y442-R444 PolarHBondContact O-N 3.23Å; R444-N446 PolarHBondContact O-N 2.95Å
445Q36.2Very low36.3Very low169 Ų169152.6 Ų152.679%0.7977%0.771SS**  trans-74.998.9157.8-71.5-173.2-6.600108.7I443 M447I443-Q445 PolarHBondContact O-N 3.47Å; Q445-M447 VanDerWaalsContact C-N 3.32Å; Q445-M447 PolarHBondContact O-N 3.12Å
446N32.7Very low37Very low140 Ų140150.3 Ų150.375%0.74977%0.767SS**  trans-71.887.5167.1-86.8-10000109.5R444 H448R444-N446 PolarHBondContact O-N 2.95Å; N446-H448 PolarHBondContact O-N 3Å
447M36.1Very low37.1Very low158 Ų158153.8 Ų153.878%0.77877%0.774SS**  trans-78.895.2157.2-82.8-87.2177.500107.9Q445 I449Q445-M447 VanDerWaalsContact C-N 3.32Å; Q445-M447 PolarHBondContact O-N 3.12Å; M447-I449 VanDerWaalsContact C-N 3.35Å; M447-I449 PolarHBondContact O-N 3.06Å
448H33.1Very low37Very low173 Ų173154.2 Ų154.280%0.80178%0.775SS**  trans-7488.7172.6-166.4-57.5000109.2N446 P450N446-H448 PolarHBondContact O-N 3Å; H448-P450 WeakPolarHBondContact O-CD 3.38Å
449I40Very low37.4Very low135 Ų135164.2 Ų164.269%0.69280%0.798SS**  trans-76.9117169-58.8170.6000107.7M447 K451M447-I449 VanDerWaalsContact C-N 3.35Å; M447-I449 PolarHBondContact O-N 3.06Å; I449-K451 PolarHBondContact O-N 3.3Å; I449-K451 VanDerWaalsContact O-N 3.12Å
450P39.1Very low37.3Very low102 Ų102165.8 Ų165.866%0.66280%0.797SS**  trans-73.1106.5171.328.9-28.5000108.6H448 M452H448-P450 WeakPolarHBondContact O-CD 3.38Å; P450-M452 PolarHBondContact O-N 3.25Å
451K40.8Very low37.7Very low201 Ų201165.3 Ų165.387%0.87480%0.796SS**  trans-66.9103.4165.7-77.5-175.8177.3175.70108.2I449 N453I449-K451 PolarHBondContact O-N 3.3Å; I449-K451 VanDerWaalsContact O-N 3.12Å; K451-N453 PolarHBondContact O-N 3.26Å
452M42.3Very low37.9Very low181 Ų181168.7 Ų168.789%0.89280%0.802SS**  trans-63.4119.4166.3-89-158.2156.200109.5P450 R454P450-M452 PolarHBondContact O-N 3.25Å; M452-R454 PolarHBondContact O-N 3.26Å
453N38.1Very low38.4Very low142 Ų142167.5 Ų167.576%0.75981%0.806SS**  trans-70.8107171.4-155.49.5000108.5K451 N455K451-N453 PolarHBondContact O-N 3.26Å; N453-N455 PolarHBondContact O-N 3.46Å
454R42.4Very low38.8Very low220 Ų220168.7 Ų168.783%0.8381%0.809SS**  trans-90.191.8166.6-88.8-175.2178.4177.9-0.8107.9M452 K456M452-R454 PolarHBondContact O-N 3.26Å; R454-K456 PolarHBondContact O-N 3.29Å
455N41.9Very low39.2Very low140 Ų140167.3 Ų167.375%0.74982%0.815SS**  trans-63117.2156-81.9-3.8000107.9N453N453-N455 PolarHBondContact O-N 3.46Å
456K47.5Very low39.4Very low180 Ų180167.1 Ų167.178%0.78382%0.817SS**  trans-104.5122.3158.4-76-173.3176.5-177.60107.1R454R454-K456 PolarHBondContact O-N 3.29Å
457N36Very low40Very low157 Ų157169.2 Ų169.284%0.8482%0.822SS**  trans-53.7139166.6-74.4-4.9000110.9
458T41Very low40.3Very low128 Ų128170.2 Ų170.279%0.78583%0.826SS**  trans-142.2125.3152.332.70000106.8
459F41Very low40.9Very low283 Ų283169.9 Ų169.9100%1.24183%0.828SS**  trans78.10-171.8-67.3-80.8000117.6

Retrieved 459 of 459 residues in 73.9 ms (Link to these results)

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